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 3dsi_1_A DATA FIRST_RESID 51 DATA SEQUENCE DLPIRNIPGN YGLPIVGPIK DRWDYFYDQG AEEFFKSRIR KYNSTVYRVN DATA SEQUENCE MPPGAFIAEN PQVVALLDGK SFPVLFDVDK VEKKDLFTGT YMPSTELTGG DATA SEQUENCE YRILSYLDPS EPKHEKLKNL LFFLLKSSRN RIFPEFQATY SELFDSLEKE DATA SEQUENCE LSLKGKADFG GSSDGTAFNF LARAFYGTNP ADTKLKADAP GLITKWVLFN DATA SEQUENCE LHPLLSIGLP RVIEEPLIHT FSLPPALVKS DYQRLYEFFL ESAGEILVEA DATA SEQUENCE DKLGISREEA THNLLFATCF NTWGGMKILF PNMVKRIGRA GHQVHNRLAE DATA SEQUENCE EIRSVIKSNG GELTMGAIEK MELTKSVVYE CLRFEPPVTA QYGRAKKDLV DATA SEQUENCE IESHDAAFKV KAGEMLYGYQ PLATRDPKIF DRADEFVPER FVGEEGEKLL DATA SEQUENCE RHVLWSNGPE TETPTVGNKQ CAGKDFVVLV ARLFVIEIFR RYDSFDIEVG DATA SEQUENCE TSPLGSSVNF SSLRKA 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 51 D HA 0.000 nan 4.640 nan 0.000 0.175 51 D C 0.000 176.284 176.300 -0.027 0.000 2.045 51 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 51 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 52 L N 1.968 123.170 121.223 -0.035 0.000 2.426 52 L HA 0.358 4.691 4.340 -0.013 0.000 0.271 52 L C -1.633 175.191 176.870 -0.077 0.000 1.169 52 L CA -1.160 53.648 54.840 -0.053 0.000 0.836 52 L CB 0.007 42.029 42.059 -0.062 0.000 1.112 52 L HN 0.205 nan 8.230 nan 0.000 0.465 53 P HA 0.131 nan 4.420 nan 0.000 0.271 53 P C -0.693 176.503 177.300 -0.173 0.000 1.216 53 P CA -0.353 62.684 63.100 -0.104 0.000 0.776 53 P CB 0.772 32.418 31.700 -0.090 0.000 0.881 54 I N 3.184 123.661 120.570 -0.155 0.000 2.396 54 I HA 0.233 4.395 4.170 -0.013 0.000 0.289 54 I C 1.260 177.246 176.117 -0.220 0.000 1.056 54 I CA 0.013 61.192 61.300 -0.201 0.000 1.365 54 I CB -0.324 37.607 38.000 -0.115 0.000 1.407 54 I HN 0.323 nan 8.210 nan 0.000 0.509 55 R N 4.401 124.675 120.500 -0.378 0.000 2.664 55 R HA 0.278 4.610 4.340 -0.013 0.000 0.286 55 R C 0.216 176.479 176.300 -0.062 0.000 0.967 55 R CA -0.821 55.128 56.100 -0.252 0.000 0.933 55 R CB 1.786 31.873 30.300 -0.354 0.000 1.146 55 R HN 0.616 nan 8.270 nan 0.000 0.468 56 N N 2.882 121.608 118.700 0.044 0.000 2.492 56 N HA 0.000 4.733 4.740 -0.013 0.000 0.262 56 N C -0.379 175.273 175.510 0.237 0.000 1.202 56 N CA 0.022 53.137 53.050 0.109 0.000 0.926 56 N CB 0.605 39.121 38.487 0.048 0.000 1.078 56 N HN 0.396 nan 8.380 nan 0.000 0.454 57 I N 5.553 126.260 120.570 0.228 0.000 2.505 57 I HA 0.066 4.228 4.170 -0.013 0.000 0.287 57 I C -1.558 174.533 176.117 -0.043 0.000 1.104 57 I CA -1.304 60.064 61.300 0.114 0.000 1.387 57 I CB 0.571 38.570 38.000 -0.002 0.000 1.404 57 I HN 0.439 nan 8.210 nan 0.000 0.528 58 P HA 0.408 nan 4.420 nan 0.000 0.279 58 P C 0.049 176.975 177.300 -0.624 0.000 1.282 58 P CA 0.073 62.987 63.100 -0.310 0.000 0.788 58 P CB 0.866 32.407 31.700 -0.266 0.000 1.139 59 G N -0.087 108.101 108.800 -1.020 0.000 2.662 59 G HA2 0.088 4.040 3.960 -0.013 0.000 0.686 59 G HA3 0.088 4.040 3.960 -0.013 0.000 0.686 59 G C -1.128 173.437 174.900 -0.559 0.000 1.271 59 G CA -0.265 44.178 45.100 -1.095 0.000 0.816 59 G HN 1.091 nan 8.290 nan 0.000 0.608 60 N N -2.251 116.190 118.700 -0.432 0.000 2.934 60 N HA 0.627 5.359 4.740 -0.013 0.000 0.253 60 N C -0.052 175.233 175.510 -0.375 0.000 1.466 60 N CA -1.033 51.748 53.050 -0.449 0.000 0.858 60 N CB 0.734 39.097 38.487 -0.206 0.000 1.459 60 N HN 0.514 nan 8.380 nan 0.000 0.532 61 Y N -0.173 120.123 120.300 -0.007 0.000 2.458 61 Y HA 0.419 4.962 4.550 -0.012 0.000 0.256 61 Y C 1.557 177.448 175.900 -0.014 0.000 1.159 61 Y CA 0.104 58.202 58.100 -0.003 0.000 1.261 61 Y CB 0.199 38.654 38.460 -0.009 0.000 1.119 61 Y HN 0.972 nan 8.280 nan 0.000 0.524 62 G N 1.147 109.995 108.800 0.080 0.000 2.645 62 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.246 62 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.246 62 G C -0.495 174.427 174.900 0.035 0.000 1.322 62 G CA -0.632 44.491 45.100 0.039 0.000 0.898 62 G HN 0.140 nan 8.290 nan 0.000 0.573 63 L N 1.722 122.948 121.223 0.005 0.000 2.436 63 L HA 0.336 4.668 4.340 -0.013 0.000 0.265 63 L C -1.489 175.371 176.870 -0.017 0.000 1.168 63 L CA -1.553 53.284 54.840 -0.005 0.000 0.815 63 L CB 0.793 42.842 42.059 -0.018 0.000 1.109 63 L HN 0.368 nan 8.230 nan 0.000 0.462 64 P HA 0.093 nan 4.420 nan 0.000 0.266 64 P C 0.561 177.822 177.300 -0.066 0.000 1.193 64 P CA 0.218 63.293 63.100 -0.041 0.000 0.770 64 P CB 0.537 32.217 31.700 -0.033 0.000 0.836 65 I N -0.466 120.046 120.570 -0.096 0.000 4.713 65 I HA -0.381 3.781 4.170 -0.013 0.000 0.044 65 I C 1.721 177.746 176.117 -0.153 0.000 0.627 65 I CA 2.078 63.298 61.300 -0.133 0.000 0.714 65 I CB -1.869 36.062 38.000 -0.115 0.000 0.668 65 I HN 0.252 nan 8.210 nan 0.000 0.156 66 V N -0.791 119.044 119.914 -0.132 0.000 2.591 66 V HA 0.120 4.233 4.120 -0.013 0.000 0.249 66 V C 2.270 178.262 176.094 -0.170 0.000 1.053 66 V CA 1.874 64.073 62.300 -0.169 0.000 1.068 66 V CB -1.380 30.366 31.823 -0.127 0.000 0.689 66 V HN 0.652 nan 8.190 nan 0.000 0.462 67 G N 1.400 110.138 108.800 -0.102 0.000 2.480 67 G HA2 -0.145 3.807 3.960 -0.013 0.000 0.216 67 G HA3 -0.145 3.807 3.960 -0.013 0.000 0.216 67 G C 0.020 174.875 174.900 -0.076 0.000 1.200 67 G CA 1.429 46.493 45.100 -0.061 0.000 0.782 67 G HN 0.589 nan 8.290 nan 0.000 0.554 68 P HA -0.061 nan 4.420 nan 0.000 0.216 68 P C 1.908 179.097 177.300 -0.184 0.000 1.150 68 P CA 0.758 63.795 63.100 -0.106 0.000 0.837 68 P CB -0.018 31.608 31.700 -0.123 0.000 0.786 69 I N -0.286 120.118 120.570 -0.277 0.000 2.226 69 I HA -0.199 3.963 4.170 -0.013 0.000 0.245 69 I C 2.223 177.937 176.117 -0.672 0.000 1.100 69 I CA 1.594 62.611 61.300 -0.472 0.000 1.374 69 I CB -1.471 36.188 38.000 -0.568 0.000 1.057 69 I HN -0.018 nan 8.210 nan 0.000 0.413 70 K N 1.515 121.612 120.400 -0.505 0.000 2.057 70 K HA -0.180 4.132 4.320 -0.013 0.000 0.207 70 K C 1.652 178.223 176.600 -0.048 0.000 1.049 70 K CA 1.543 57.640 56.287 -0.317 0.000 0.931 70 K CB -0.303 32.102 32.500 -0.158 0.000 0.714 70 K HN 0.183 nan 8.250 nan 0.000 0.440 71 D N -0.220 120.169 120.400 -0.018 0.000 2.144 71 D HA -0.135 4.498 4.640 -0.013 0.000 0.199 71 D C 1.941 178.242 176.300 0.001 0.000 0.984 71 D CA 0.861 54.943 54.000 0.137 0.000 0.834 71 D CB -0.070 40.834 40.800 0.174 0.000 0.955 71 D HN 0.253 nan 8.370 nan 0.000 0.465 72 R N -0.348 120.099 120.500 -0.088 0.000 2.075 72 R HA -0.131 4.202 4.340 -0.013 0.000 0.232 72 R C 2.094 178.546 176.300 0.253 0.000 1.126 72 R CA 1.061 57.118 56.100 -0.071 0.000 0.963 72 R CB -0.134 30.163 30.300 -0.006 0.000 0.858 72 R HN 0.155 nan 8.270 nan 0.000 0.435 73 W N 1.435 122.835 121.300 0.167 0.000 2.358 73 W HA -0.131 4.520 4.660 -0.014 0.000 0.303 73 W C 1.745 178.384 176.519 0.200 0.000 1.208 73 W CA 0.546 58.079 57.345 0.313 0.000 1.274 73 W CB -0.995 28.618 29.460 0.255 0.000 1.138 73 W HN 0.174 nan 8.180 nan 0.000 0.515 74 D N -1.317 119.291 120.400 0.346 0.000 2.097 74 D HA -0.211 4.421 4.640 -0.013 0.000 0.195 74 D C 1.915 178.247 176.300 0.054 0.000 0.989 74 D CA 1.428 55.575 54.000 0.245 0.000 0.827 74 D CB -0.938 40.073 40.800 0.352 0.000 0.966 74 D HN 0.182 nan 8.370 nan 0.000 0.456 75 Y N -0.071 119.971 120.300 -0.429 0.000 2.128 75 Y HA -0.232 4.311 4.550 -0.012 0.000 0.284 75 Y C 2.094 177.620 175.900 -0.623 0.000 1.154 75 Y CA 1.701 59.256 58.100 -0.909 0.000 1.149 75 Y CB -0.393 37.168 38.460 -1.498 0.000 0.976 75 Y HN -0.075 nan 8.280 nan 0.000 0.505 76 F N -2.753 117.044 119.950 -0.254 0.000 2.317 76 F HA -0.092 4.427 4.527 -0.012 0.000 0.293 76 F C 1.168 176.607 175.800 -0.602 0.000 1.085 76 F CA 0.714 58.376 58.000 -0.563 0.000 1.390 76 F CB -0.093 38.312 39.000 -0.990 0.000 1.077 76 F HN 0.035 nan 8.300 nan 0.000 0.517 77 Y N -1.581 118.846 120.300 0.212 0.000 2.673 77 Y HA 0.095 4.638 4.550 -0.013 0.000 0.278 77 Y C 1.665 177.605 175.900 0.067 0.000 1.127 77 Y CA -0.143 58.028 58.100 0.117 0.000 1.261 77 Y CB -0.432 38.067 38.460 0.065 0.000 1.412 77 Y HN -0.185 nan 8.280 nan 0.000 0.496 78 D N -0.524 120.016 120.400 0.233 0.000 2.346 78 D HA 0.024 4.656 4.640 -0.013 0.000 0.206 78 D C 1.257 177.615 176.300 0.097 0.000 1.001 78 D CA 0.806 54.900 54.000 0.157 0.000 0.871 78 D CB 0.474 41.382 40.800 0.180 0.000 0.943 78 D HN 0.474 nan 8.370 nan 0.000 0.518 79 Q N -0.476 119.367 119.800 0.072 0.000 2.527 79 Q HA 0.343 4.676 4.340 -0.013 0.000 0.252 79 Q C 0.631 176.614 176.000 -0.029 0.000 0.827 79 Q CA 0.360 56.182 55.803 0.032 0.000 0.979 79 Q CB 2.163 30.939 28.738 0.063 0.000 1.248 79 Q HN 0.131 nan 8.270 nan 0.000 0.578 80 G N 0.881 109.609 108.800 -0.119 0.000 2.712 80 G HA2 -0.147 3.806 3.960 -0.013 0.000 0.686 80 G HA3 -0.147 3.806 3.960 -0.013 0.000 0.686 80 G C 0.452 175.131 174.900 -0.368 0.000 1.321 80 G CA -0.214 44.745 45.100 -0.235 0.000 0.813 80 G HN 0.300 nan 8.290 nan 0.000 0.599 81 A N 0.105 122.572 122.820 -0.589 0.000 1.883 81 A HA -0.041 4.272 4.320 -0.013 0.000 0.217 81 A C 2.165 179.578 177.584 -0.285 0.000 1.186 81 A CA 2.536 54.148 52.037 -0.707 0.000 0.624 81 A CB -0.551 18.118 19.000 -0.552 0.000 0.822 81 A HN 1.168 nan 8.150 nan 0.000 0.444 82 E N -0.751 119.411 120.200 -0.064 0.000 2.038 82 E HA -0.276 4.066 4.350 -0.013 0.000 0.195 82 E C 2.018 178.665 176.600 0.077 0.000 1.000 82 E CA 1.615 58.072 56.400 0.095 0.000 0.803 82 E CB -0.121 29.689 29.700 0.184 0.000 0.750 82 E HN 0.583 nan 8.360 nan 0.000 0.448 83 E N -0.117 120.098 120.200 0.026 0.000 2.208 83 E HA -0.148 4.194 4.350 -0.013 0.000 0.193 83 E C 1.664 178.257 176.600 -0.011 0.000 0.988 83 E CA 0.686 57.098 56.400 0.020 0.000 0.828 83 E CB -0.473 29.235 29.700 0.012 0.000 0.763 83 E HN 0.353 nan 8.360 nan 0.000 0.478 84 F N -0.051 119.754 119.950 -0.241 0.000 2.065 84 F HA -0.220 4.300 4.527 -0.012 0.000 0.298 84 F C 1.524 177.149 175.800 -0.292 0.000 1.112 84 F CA 1.731 59.523 58.000 -0.346 0.000 1.212 84 F CB -0.394 38.258 39.000 -0.579 0.000 0.975 84 F HN 0.062 nan 8.300 nan 0.000 0.476 85 F N 0.668 120.630 119.950 0.020 0.000 2.163 85 F HA -0.015 4.504 4.527 -0.013 0.000 0.297 85 F C 2.348 178.180 175.800 0.052 0.000 1.094 85 F CA 1.312 59.335 58.000 0.038 0.000 1.290 85 F CB -0.974 38.054 39.000 0.048 0.000 1.017 85 F HN -0.148 nan 8.300 nan 0.000 0.483 86 K N 0.244 120.760 120.400 0.194 0.000 2.097 86 K HA -0.123 4.189 4.320 -0.013 0.000 0.205 86 K C 2.279 178.885 176.600 0.010 0.000 1.050 86 K CA 1.590 57.951 56.287 0.123 0.000 0.938 86 K CB -0.415 32.147 32.500 0.102 0.000 0.718 86 K HN 0.302 nan 8.250 nan 0.000 0.442 87 S N 1.095 116.753 115.700 -0.070 0.000 2.399 87 S HA -0.139 4.324 4.470 -0.013 0.000 0.231 87 S C 1.966 176.397 174.600 -0.282 0.000 1.022 87 S CA 0.858 58.968 58.200 -0.151 0.000 0.983 87 S CB -0.187 62.917 63.200 -0.161 0.000 0.803 87 S HN 0.243 nan 8.310 nan 0.000 0.480 88 R N 0.551 120.828 120.500 -0.371 0.000 2.119 88 R HA 0.322 4.655 4.340 -0.013 0.000 0.222 88 R C 2.268 178.255 176.300 -0.521 0.000 1.088 88 R CA 1.081 56.750 56.100 -0.719 0.000 0.984 88 R CB -0.471 29.275 30.300 -0.924 0.000 0.884 88 R HN 0.428 nan 8.270 nan 0.000 0.447 89 I N 0.739 121.287 120.570 -0.037 0.000 2.163 89 I HA -0.336 3.826 4.170 -0.013 0.000 0.243 89 I C 2.350 178.477 176.117 0.017 0.000 1.085 89 I CA 1.539 62.934 61.300 0.158 0.000 1.347 89 I CB -0.230 37.904 38.000 0.223 0.000 1.044 89 I HN 0.163 nan 8.210 nan 0.000 0.408 90 R N 0.626 121.092 120.500 -0.058 0.000 2.070 90 R HA -0.197 4.136 4.340 -0.013 0.000 0.233 90 R C 2.370 178.589 176.300 -0.134 0.000 1.137 90 R CA 1.422 57.480 56.100 -0.069 0.000 0.945 90 R CB -0.425 29.834 30.300 -0.068 0.000 0.845 90 R HN 0.309 nan 8.270 nan 0.000 0.430 91 K N 0.213 120.436 120.400 -0.295 0.000 2.032 91 K HA -0.179 4.133 4.320 -0.013 0.000 0.209 91 K C 1.454 177.896 176.600 -0.263 0.000 1.048 91 K CA 1.583 57.646 56.287 -0.374 0.000 0.927 91 K CB -0.032 32.075 32.500 -0.655 0.000 0.712 91 K HN 0.148 nan 8.250 nan 0.000 0.441 92 Y N 0.290 120.509 120.300 -0.135 0.000 2.511 92 Y HA 0.107 4.650 4.550 -0.013 0.000 0.279 92 Y C 0.496 176.395 175.900 -0.001 0.000 1.157 92 Y CA -0.050 57.997 58.100 -0.089 0.000 1.300 92 Y CB -0.470 37.900 38.460 -0.150 0.000 1.052 92 Y HN 0.218 nan 8.280 nan 0.000 0.529 93 N N 0.713 119.487 118.700 0.123 0.000 2.725 93 N HA -0.222 4.510 4.740 -0.013 0.000 0.251 93 N C -0.806 174.813 175.510 0.181 0.000 1.031 93 N CA 0.946 54.069 53.050 0.121 0.000 0.720 93 N CB -1.017 37.526 38.487 0.093 0.000 0.930 93 N HN 0.215 nan 8.380 nan 0.000 0.543 94 S N -1.779 114.061 115.700 0.233 0.000 2.535 94 S HA 0.492 4.954 4.470 -0.013 0.000 0.272 94 S C 0.690 175.463 174.600 0.288 0.000 1.149 94 S CA 0.062 58.423 58.200 0.269 0.000 0.888 94 S CB 0.791 64.161 63.200 0.282 0.000 1.110 94 S HN 0.404 nan 8.310 nan 0.000 0.463 95 T N 0.397 115.065 114.554 0.190 0.000 3.144 95 T HA 0.369 4.712 4.350 -0.013 0.000 0.249 95 T C 0.074 174.715 174.700 -0.099 0.000 1.089 95 T CA -0.049 62.116 62.100 0.108 0.000 0.989 95 T CB -0.199 68.741 68.868 0.120 0.000 0.992 95 T HN 0.353 nan 8.240 nan 0.000 0.540 96 V N 2.659 122.445 119.914 -0.213 0.000 2.483 96 V HA 0.704 4.816 4.120 -0.013 0.000 0.297 96 V C -1.066 174.790 176.094 -0.396 0.000 1.027 96 V CA -1.168 60.815 62.300 -0.528 0.000 0.855 96 V CB 0.937 32.135 31.823 -1.042 0.000 0.995 96 V HN 0.606 nan 8.190 nan 0.000 0.424 97 Y N 2.275 122.425 120.300 -0.249 0.000 2.677 97 Y HA 0.723 5.265 4.550 -0.013 0.000 0.334 97 Y C -0.723 175.080 175.900 -0.163 0.000 1.196 97 Y CA -1.797 56.159 58.100 -0.240 0.000 1.059 97 Y CB 1.157 39.514 38.460 -0.172 0.000 1.315 97 Y HN 0.443 nan 8.280 nan 0.000 0.455 98 R N 1.453 121.960 120.500 0.012 0.000 2.357 98 R HA 0.726 5.058 4.340 -0.013 0.000 0.296 98 R C -1.290 175.056 176.300 0.077 0.000 1.052 98 R CA -0.919 55.146 56.100 -0.058 0.000 0.988 98 R CB 1.777 31.783 30.300 -0.490 0.000 1.025 98 R HN 0.660 nan 8.270 nan 0.000 0.469 99 V N 2.642 122.744 119.914 0.312 0.000 3.147 99 V HA 0.219 4.331 4.120 -0.013 0.000 0.299 99 V C -1.315 175.064 176.094 0.476 0.000 1.302 99 V CA -0.934 61.593 62.300 0.378 0.000 1.015 99 V CB 2.779 34.893 31.823 0.484 0.000 1.086 99 V HN 0.847 nan 8.190 nan 0.000 0.437 100 N N 5.080 124.013 118.700 0.389 0.000 2.514 100 N HA 0.534 5.267 4.740 -0.013 0.000 0.277 100 N C -0.627 174.932 175.510 0.083 0.000 1.126 100 N CA -0.366 52.802 53.050 0.197 0.000 0.978 100 N CB 0.679 39.239 38.487 0.121 0.000 1.106 100 N HN 0.501 nan 8.380 nan 0.000 0.461 101 M N 2.112 121.675 119.600 -0.062 0.000 2.508 101 M HA 0.473 4.946 4.480 -0.013 0.000 0.327 101 M C -2.336 173.775 176.300 -0.315 0.000 1.160 101 M CA -2.537 52.608 55.300 -0.258 0.000 0.980 101 M CB 1.103 33.563 32.600 -0.233 0.000 1.693 101 M HN 0.254 nan 8.290 nan 0.000 0.452 102 P HA 0.187 nan 4.420 nan 0.000 0.272 102 P C -2.010 175.154 177.300 -0.226 0.000 1.230 102 P CA -0.629 62.238 63.100 -0.389 0.000 0.788 102 P CB 0.019 31.374 31.700 -0.574 0.000 0.949 103 P HA 0.041 nan 4.420 nan 0.000 0.245 103 P C 0.892 178.095 177.300 -0.163 0.000 1.199 103 P CA 0.785 63.775 63.100 -0.183 0.000 0.807 103 P CB 0.004 31.538 31.700 -0.276 0.000 1.002 104 G N 1.265 109.971 108.800 -0.155 0.000 2.634 104 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.309 104 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.309 104 G C 0.796 175.579 174.900 -0.195 0.000 1.265 104 G CA 1.413 46.416 45.100 -0.162 0.000 0.998 104 G HN 0.634 nan 8.290 nan 0.000 0.551 105 A N -2.768 119.887 122.820 -0.274 0.000 5.584 105 A HA -0.089 4.223 4.320 -0.013 0.000 0.303 105 A C 1.019 178.303 177.584 -0.499 0.000 1.923 105 A CA 2.980 54.741 52.037 -0.460 0.000 0.717 105 A CB -1.312 17.473 19.000 -0.358 0.000 1.281 105 A HN 1.919 nan 8.150 nan 0.000 0.379 106 F N 0.066 119.846 119.950 -0.283 0.000 2.645 106 F HA 0.425 4.948 4.527 -0.006 0.000 0.300 106 F C 1.616 177.336 175.800 -0.133 0.000 1.115 106 F CA 0.582 58.435 58.000 -0.246 0.000 1.355 106 F CB 0.014 38.746 39.000 -0.447 0.000 1.026 106 F HN 0.341 nan 8.300 nan 0.000 0.536 107 I N -0.777 119.791 120.570 -0.003 0.000 2.947 107 I HA 0.199 4.362 4.170 -0.013 0.000 0.263 107 I C 1.204 177.335 176.117 0.023 0.000 1.130 107 I CA 0.142 61.437 61.300 -0.009 0.000 1.448 107 I CB -0.031 37.869 38.000 -0.166 0.000 1.222 107 I HN -0.044 nan 8.210 nan 0.000 0.453 108 A N 0.699 123.506 122.820 -0.020 0.000 2.317 108 A HA 0.254 4.566 4.320 -0.013 0.000 0.327 108 A C 0.973 178.549 177.584 -0.014 0.000 1.178 108 A CA -0.425 51.622 52.037 0.016 0.000 0.817 108 A CB 0.996 19.993 19.000 -0.005 0.000 1.189 108 A HN 0.323 nan 8.150 nan 0.000 0.489 109 E N 1.610 121.810 120.200 -0.000 0.000 2.072 109 E HA -0.166 4.177 4.350 -0.013 0.000 0.191 109 E C -0.025 176.546 176.600 -0.048 0.000 0.985 109 E CA 1.035 57.426 56.400 -0.015 0.000 0.801 109 E CB 0.073 29.770 29.700 -0.006 0.000 0.750 109 E HN 0.615 nan 8.360 nan 0.000 0.452 110 N N -0.588 118.077 118.700 -0.059 0.000 2.533 110 N HA 0.132 4.865 4.740 -0.013 0.000 0.289 110 N C -2.426 173.022 175.510 -0.104 0.000 1.103 110 N CA -1.678 51.316 53.050 -0.093 0.000 0.877 110 N CB 2.022 40.457 38.487 -0.087 0.000 1.419 110 N HN -0.120 nan 8.380 nan 0.000 0.517 111 P HA 0.057 nan 4.420 nan 0.000 0.249 111 P C -0.493 176.725 177.300 -0.137 0.000 1.229 111 P CA 0.359 63.386 63.100 -0.121 0.000 0.788 111 P CB 0.539 32.161 31.700 -0.129 0.000 1.072 112 Q N 1.007 120.649 119.800 -0.262 0.000 2.295 112 Q HA 0.362 4.694 4.340 -0.013 0.000 0.259 112 Q C 0.191 176.117 176.000 -0.125 0.000 0.976 112 Q CA -0.323 55.197 55.803 -0.471 0.000 0.923 112 Q CB 1.637 29.757 28.738 -1.029 0.000 1.185 112 Q HN 0.040 nan 8.270 nan 0.000 0.410 113 V N -0.445 119.536 119.914 0.112 0.000 3.141 113 V HA 0.678 4.791 4.120 -0.013 0.000 0.312 113 V C -0.561 175.673 176.094 0.233 0.000 1.157 113 V CA -0.992 61.410 62.300 0.170 0.000 1.041 113 V CB 2.083 34.006 31.823 0.167 0.000 1.071 113 V HN 0.401 nan 8.190 nan 0.000 0.441 114 V N 2.289 122.281 119.914 0.130 0.000 2.347 114 V HA 0.770 4.882 4.120 -0.013 0.000 0.280 114 V C 0.706 176.786 176.094 -0.022 0.000 1.021 114 V CA 0.184 62.506 62.300 0.038 0.000 0.847 114 V CB 0.955 32.769 31.823 -0.015 0.000 0.990 114 V HN 1.346 nan 8.190 nan 0.000 0.444 115 A N 6.724 129.486 122.820 -0.096 0.000 2.309 115 A HA 0.814 5.127 4.320 -0.013 0.000 0.298 115 A C -0.557 176.828 177.584 -0.330 0.000 1.165 115 A CA -0.415 51.533 52.037 -0.148 0.000 0.821 115 A CB 0.367 19.251 19.000 -0.194 0.000 1.102 115 A HN 0.818 nan 8.150 nan 0.000 0.500 116 L N 3.261 124.299 121.223 -0.309 0.000 2.319 116 L HA 0.409 4.741 4.340 -0.013 0.000 0.281 116 L C -0.428 176.343 176.870 -0.165 0.000 1.005 116 L CA -0.065 54.617 54.840 -0.263 0.000 0.828 116 L CB 1.121 43.008 42.059 -0.286 0.000 1.227 116 L HN 0.686 nan 8.230 nan 0.000 0.415 117 L N 3.063 124.214 121.223 -0.120 0.000 3.288 117 L HA 0.311 4.644 4.340 -0.013 0.000 0.293 117 L C -0.838 176.055 176.870 0.039 0.000 1.294 117 L CA -0.243 54.571 54.840 -0.043 0.000 1.006 117 L CB 0.213 42.230 42.059 -0.071 0.000 1.407 117 L HN 0.673 nan 8.230 nan 0.000 0.592 118 D N -2.830 117.601 120.400 0.053 0.000 2.583 118 D HA 0.373 5.006 4.640 -0.013 0.000 0.248 118 D C 0.806 177.146 176.300 0.066 0.000 1.209 118 D CA -0.524 53.533 54.000 0.094 0.000 0.848 118 D CB 1.345 42.238 40.800 0.155 0.000 1.431 118 D HN -0.088 nan 8.370 nan 0.000 0.436 119 G N -0.500 108.354 108.800 0.090 0.000 2.920 119 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.208 119 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.208 119 G C 1.021 175.940 174.900 0.033 0.000 1.159 119 G CA 0.337 45.473 45.100 0.061 0.000 0.784 119 G HN 0.463 nan 8.290 nan 0.000 0.535 120 K N 0.880 121.203 120.400 -0.128 0.000 2.128 120 K HA -0.021 4.291 4.320 -0.013 0.000 0.202 120 K C 2.732 179.271 176.600 -0.102 0.000 1.050 120 K CA 1.291 57.469 56.287 -0.180 0.000 0.966 120 K CB 0.007 32.219 32.500 -0.480 0.000 0.759 120 K HN 0.312 nan 8.250 nan 0.000 0.454 121 S N -0.018 115.622 115.700 -0.099 0.000 2.395 121 S HA -0.102 4.360 4.470 -0.013 0.000 0.225 121 S C 1.906 176.450 174.600 -0.093 0.000 1.027 121 S CA 0.330 58.484 58.200 -0.077 0.000 0.965 121 S CB -0.691 62.466 63.200 -0.073 0.000 0.812 121 S HN 0.361 nan 8.310 nan 0.000 0.482 122 F N 4.054 123.872 119.950 -0.219 0.000 2.087 122 F HA -0.013 4.507 4.527 -0.013 0.000 0.299 122 F C -1.207 174.293 175.800 -0.500 0.000 1.100 122 F CA 1.410 59.223 58.000 -0.312 0.000 1.226 122 F CB -1.114 37.738 39.000 -0.246 0.000 0.983 122 F HN 0.234 nan 8.300 nan 0.000 0.479 123 P HA -0.144 nan 4.420 nan 0.000 0.229 123 P C 1.888 178.890 177.300 -0.496 0.000 1.150 123 P CA 0.906 63.665 63.100 -0.569 0.000 0.765 123 P CB -0.164 31.507 31.700 -0.048 0.000 0.783 124 V N -0.469 119.241 119.914 -0.340 0.000 2.568 124 V HA -0.214 3.898 4.120 -0.013 0.000 0.253 124 V C 1.859 177.778 176.094 -0.292 0.000 1.072 124 V CA 1.580 63.738 62.300 -0.237 0.000 1.084 124 V CB -0.955 30.764 31.823 -0.174 0.000 0.676 124 V HN 0.067 nan 8.190 nan 0.000 0.469 125 L N -0.992 119.914 121.223 -0.528 0.000 2.362 125 L HA -0.072 4.261 4.340 -0.013 0.000 0.219 125 L C 2.017 178.788 176.870 -0.166 0.000 1.134 125 L CA 0.982 55.554 54.840 -0.447 0.000 0.807 125 L CB -0.491 41.128 42.059 -0.733 0.000 0.927 125 L HN 0.339 nan 8.230 nan 0.000 0.447 126 F N -1.418 118.497 119.950 -0.059 0.000 2.664 126 F HA 0.075 4.594 4.527 -0.013 0.000 0.296 126 F C 1.167 176.958 175.800 -0.016 0.000 1.125 126 F CA -0.630 57.361 58.000 -0.016 0.000 1.444 126 F CB -0.493 38.513 39.000 0.010 0.000 1.114 126 F HN -0.065 nan 8.300 nan 0.000 0.576 127 D N 0.914 121.381 120.400 0.112 0.000 2.393 127 D HA 0.093 4.726 4.640 -0.013 0.000 0.232 127 D C 1.145 177.466 176.300 0.036 0.000 1.192 127 D CA 0.227 54.268 54.000 0.068 0.000 0.882 127 D CB 1.267 42.084 40.800 0.028 0.000 1.038 127 D HN -0.063 nan 8.370 nan 0.000 0.499 128 V N 3.607 123.544 119.914 0.039 0.000 3.141 128 V HA -0.127 3.985 4.120 -0.013 0.000 0.265 128 V C 1.287 177.383 176.094 0.003 0.000 1.126 128 V CA 1.126 63.434 62.300 0.014 0.000 1.141 128 V CB -0.101 31.724 31.823 0.004 0.000 0.743 128 V HN 0.481 nan 8.190 nan 0.000 0.492 129 D N -0.404 120.002 120.400 0.009 0.000 2.323 129 D HA -0.025 4.608 4.640 -0.013 0.000 0.209 129 D C 2.058 178.358 176.300 -0.000 0.000 0.973 129 D CA 0.736 54.739 54.000 0.004 0.000 0.874 129 D CB 0.223 41.028 40.800 0.008 0.000 0.930 129 D HN 0.431 nan 8.370 nan 0.000 0.521 130 K N -0.159 120.239 120.400 -0.003 0.000 2.329 130 K HA 0.115 4.428 4.320 -0.013 0.000 0.198 130 K C 0.622 177.214 176.600 -0.014 0.000 1.085 130 K CA 0.226 56.506 56.287 -0.011 0.000 0.961 130 K CB 1.425 33.913 32.500 -0.019 0.000 0.971 130 K HN -0.010 nan 8.250 nan 0.000 0.502 131 V N -0.379 119.527 119.914 -0.013 0.000 2.680 131 V HA 0.407 4.519 4.120 -0.013 0.000 0.309 131 V C -0.717 175.375 176.094 -0.003 0.000 1.052 131 V CA -1.085 61.208 62.300 -0.011 0.000 0.908 131 V CB 1.964 33.773 31.823 -0.023 0.000 1.001 131 V HN 0.080 nan 8.190 nan 0.000 0.431 132 E N 2.624 122.825 120.200 0.002 0.000 2.331 132 E HA 0.362 4.705 4.350 -0.013 0.000 0.272 132 E C -0.531 176.078 176.600 0.014 0.000 1.036 132 E CA -0.686 55.714 56.400 0.001 0.000 0.864 132 E CB 0.938 30.640 29.700 0.002 0.000 1.035 132 E HN 0.660 nan 8.360 nan 0.000 0.408 133 K N 4.083 124.486 120.400 0.005 0.000 3.205 133 K HA 0.177 4.490 4.320 -0.013 0.000 0.202 133 K C -0.788 175.827 176.600 0.026 0.000 1.160 133 K CA -0.218 56.085 56.287 0.028 0.000 0.995 133 K CB 0.546 33.058 32.500 0.020 0.000 1.041 133 K HN 0.314 nan 8.250 nan 0.000 0.507 134 K N 1.582 122.000 120.400 0.030 0.000 2.265 134 K HA 0.108 4.420 4.320 -0.013 0.000 0.267 134 K C -0.749 175.888 176.600 0.061 0.000 0.994 134 K CA -0.117 56.191 56.287 0.034 0.000 0.860 134 K CB 0.678 33.184 32.500 0.010 0.000 1.099 134 K HN 0.137 nan 8.250 nan 0.000 0.448 135 D N 2.785 123.256 120.400 0.118 0.000 2.945 135 D HA -0.160 4.472 4.640 -0.013 0.000 0.225 135 D C 0.123 176.504 176.300 0.134 0.000 1.158 135 D CA 1.308 55.392 54.000 0.139 0.000 0.805 135 D CB -0.913 39.888 40.800 0.002 0.000 1.098 135 D HN 0.500 nan 8.370 nan 0.000 0.426 136 L N -4.331 116.986 121.223 0.157 0.000 3.229 136 L HA 0.411 4.743 4.340 -0.013 0.000 0.286 136 L C 1.394 178.332 176.870 0.112 0.000 1.239 136 L CA -0.510 54.364 54.840 0.057 0.000 1.035 136 L CB -0.671 41.406 42.059 0.031 0.000 1.408 136 L HN -0.110 nan 8.230 nan 0.000 0.593 137 F N 2.512 122.450 119.950 -0.019 0.000 2.115 137 F HA -0.243 4.276 4.527 -0.013 0.000 0.300 137 F C 2.120 177.920 175.800 -0.001 0.000 1.092 137 F CA 2.477 60.416 58.000 -0.101 0.000 1.245 137 F CB -0.253 38.411 39.000 -0.560 0.000 0.995 137 F HN 0.399 nan 8.300 nan 0.000 0.481 138 T N -2.372 112.144 114.554 -0.064 0.000 3.105 138 T HA 0.587 4.929 4.350 -0.013 0.000 0.253 138 T C 0.979 175.520 174.700 -0.264 0.000 1.047 138 T CA 0.337 62.322 62.100 -0.192 0.000 0.944 138 T CB -0.153 68.549 68.868 -0.277 0.000 1.016 138 T HN 0.748 nan 8.240 nan 0.000 0.544 139 G N 2.008 110.521 108.800 -0.478 0.000 2.545 139 G HA2 -0.198 3.754 3.960 -0.013 0.000 0.211 139 G HA3 -0.198 3.754 3.960 -0.013 0.000 0.211 139 G C 0.762 175.242 174.900 -0.699 0.000 1.167 139 G CA 0.385 44.756 45.100 -1.214 0.000 1.151 139 G HN 0.847 nan 8.290 nan 0.000 0.581 140 T N -0.840 113.448 114.554 -0.444 0.000 3.129 140 T HA 0.480 4.823 4.350 -0.013 0.000 0.251 140 T C 0.578 175.281 174.700 0.005 0.000 1.117 140 T CA 1.557 63.562 62.100 -0.158 0.000 1.034 140 T CB -0.443 68.380 68.868 -0.076 0.000 0.968 140 T HN 1.646 nan 8.240 nan 0.000 0.526 141 Y N -0.606 119.612 120.300 -0.138 0.000 2.605 141 Y HA 0.779 5.322 4.550 -0.013 0.000 0.343 141 Y C -0.859 175.019 175.900 -0.037 0.000 1.036 141 Y CA -2.204 55.852 58.100 -0.073 0.000 1.065 141 Y CB 1.771 40.195 38.460 -0.060 0.000 1.288 141 Y HN 0.022 nan 8.280 nan 0.000 0.481 142 M N 3.878 123.305 119.600 -0.288 0.000 2.326 142 M HA 0.572 5.045 4.480 -0.013 0.000 0.306 142 M C -2.939 173.238 176.300 -0.205 0.000 1.054 142 M CA -2.004 53.062 55.300 -0.389 0.000 0.922 142 M CB 2.162 34.584 32.600 -0.296 0.000 1.632 142 M HN 0.566 nan 8.290 nan 0.000 0.436 143 P HA 0.046 nan 4.420 nan 0.000 0.267 143 P C -0.875 176.400 177.300 -0.043 0.000 1.200 143 P CA -0.013 63.114 63.100 0.046 0.000 0.772 143 P CB 0.665 32.426 31.700 0.102 0.000 0.855 144 S N 0.932 116.657 115.700 0.042 0.000 2.558 144 S HA -0.013 4.449 4.470 -0.013 0.000 0.293 144 S C 1.508 176.078 174.600 -0.049 0.000 1.292 144 S CA 0.441 58.641 58.200 -0.001 0.000 1.063 144 S CB -0.240 62.990 63.200 0.050 0.000 0.831 144 S HN 0.639 nan 8.310 nan 0.000 0.499 145 T N 1.747 116.240 114.554 -0.101 0.000 3.098 145 T HA 0.002 4.345 4.350 -0.013 0.000 0.266 145 T C 1.179 175.819 174.700 -0.100 0.000 1.145 145 T CA 1.047 63.075 62.100 -0.120 0.000 1.092 145 T CB -0.361 68.414 68.868 -0.155 0.000 0.908 145 T HN 0.791 nan 8.240 nan 0.000 0.526 146 E N 0.864 121.023 120.200 -0.068 0.000 2.265 146 E HA 0.008 4.350 4.350 -0.013 0.000 0.196 146 E C 1.688 178.242 176.600 -0.078 0.000 0.996 146 E CA 0.710 57.068 56.400 -0.070 0.000 0.832 146 E CB -0.310 29.375 29.700 -0.024 0.000 0.756 146 E HN 0.552 nan 8.360 nan 0.000 0.491 147 L N 0.248 121.472 121.223 0.002 0.000 2.554 147 L HA -0.004 4.328 4.340 -0.013 0.000 0.226 147 L C 1.333 178.230 176.870 0.045 0.000 1.137 147 L CA 0.804 55.708 54.840 0.107 0.000 0.863 147 L CB 0.177 42.394 42.059 0.263 0.000 0.985 147 L HN 0.110 nan 8.230 nan 0.000 0.451 148 T N -4.434 110.090 114.554 -0.050 0.000 3.533 148 T HA 0.410 4.752 4.350 -0.013 0.000 0.275 148 T C 0.993 175.583 174.700 -0.184 0.000 1.000 148 T CA 0.068 62.198 62.100 0.051 0.000 1.015 148 T CB 0.666 69.671 68.868 0.228 0.000 1.153 148 T HN 0.246 nan 8.240 nan 0.000 0.504 149 G N 0.557 109.127 108.800 -0.383 0.000 2.166 149 G HA2 0.066 4.019 3.960 -0.013 0.000 0.260 149 G HA3 0.066 4.019 3.960 -0.013 0.000 0.260 149 G C 1.203 175.887 174.900 -0.360 0.000 0.986 149 G CA 0.561 45.356 45.100 -0.508 0.000 0.683 149 G HN 2.032 nan 8.290 nan 0.000 0.527 150 G N -2.638 105.989 108.800 -0.289 0.000 2.175 150 G HA2 -0.235 3.718 3.960 -0.013 0.000 0.244 150 G HA3 -0.235 3.718 3.960 -0.013 0.000 0.244 150 G C 0.258 174.898 174.900 -0.433 0.000 0.982 150 G CA 0.707 45.603 45.100 -0.340 0.000 0.641 150 G HN 1.257 nan 8.290 nan 0.000 0.527 151 Y N 0.466 120.639 120.300 -0.212 0.000 2.352 151 Y HA 0.645 5.188 4.550 -0.012 0.000 0.326 151 Y C 1.261 177.072 175.900 -0.149 0.000 1.166 151 Y CA -0.820 57.190 58.100 -0.150 0.000 1.182 151 Y CB 0.901 39.286 38.460 -0.126 0.000 1.216 151 Y HN 0.030 nan 8.280 nan 0.000 0.474 152 R N 3.173 123.690 120.500 0.028 0.000 2.248 152 R HA 0.247 4.579 4.340 -0.013 0.000 0.337 152 R C -0.613 175.694 176.300 0.012 0.000 1.085 152 R CA -0.378 55.696 56.100 -0.043 0.000 0.934 152 R CB 0.094 30.362 30.300 -0.054 0.000 1.034 152 R HN 0.458 nan 8.270 nan 0.000 0.465 153 I N 3.407 123.958 120.570 -0.031 0.000 2.882 153 I HA -0.138 4.024 4.170 -0.013 0.000 0.286 153 I C 1.909 177.912 176.117 -0.190 0.000 1.139 153 I CA -0.015 61.187 61.300 -0.162 0.000 1.379 153 I CB 0.387 38.069 38.000 -0.530 0.000 1.410 153 I HN 0.577 nan 8.210 nan 0.000 0.594 154 L N 4.242 125.324 121.223 -0.236 0.000 2.034 154 L HA -0.268 4.065 4.340 -0.013 0.000 0.217 154 L C 2.376 179.079 176.870 -0.278 0.000 1.077 154 L CA 2.040 56.756 54.840 -0.207 0.000 0.769 154 L CB -0.728 41.199 42.059 -0.220 0.000 0.890 154 L HN 0.714 nan 8.230 nan 0.000 0.435 155 S N -1.649 113.698 115.700 -0.589 0.000 2.440 155 S HA -0.179 4.283 4.470 -0.013 0.000 0.238 155 S C 1.455 175.564 174.600 -0.819 0.000 1.010 155 S CA 1.439 59.070 58.200 -0.947 0.000 0.972 155 S CB -0.480 61.533 63.200 -1.978 0.000 0.774 155 S HN 0.636 nan 8.310 nan 0.000 0.501 156 Y N 0.669 120.741 120.300 -0.381 0.000 2.457 156 Y HA 0.368 4.911 4.550 -0.011 0.000 0.263 156 Y C 0.496 176.335 175.900 -0.102 0.000 1.164 156 Y CA -0.246 57.743 58.100 -0.185 0.000 1.274 156 Y CB -0.069 38.278 38.460 -0.187 0.000 1.097 156 Y HN 0.101 nan 8.280 nan 0.000 0.523 157 L N 0.815 122.056 121.223 0.030 0.000 2.312 157 L HA 0.231 4.564 4.340 -0.013 0.000 0.281 157 L C -0.183 176.671 176.870 -0.025 0.000 1.070 157 L CA -0.575 54.289 54.840 0.041 0.000 0.805 157 L CB 0.911 43.021 42.059 0.085 0.000 1.174 157 L HN 0.035 nan 8.230 nan 0.000 0.434 158 D N 3.616 123.979 120.400 -0.061 0.000 2.341 158 D HA 0.144 4.776 4.640 -0.013 0.000 0.245 158 D C -1.707 174.419 176.300 -0.291 0.000 1.106 158 D CA -1.334 52.578 54.000 -0.146 0.000 0.905 158 D CB 1.482 42.238 40.800 -0.074 0.000 1.202 158 D HN 0.232 nan 8.370 nan 0.000 0.426 159 P HA -0.125 nan 4.420 nan 0.000 0.223 159 P C 0.902 178.116 177.300 -0.144 0.000 1.144 159 P CA 0.861 63.653 63.100 -0.515 0.000 0.783 159 P CB -0.001 31.479 31.700 -0.367 0.000 0.771 160 S N -1.511 114.131 115.700 -0.096 0.000 2.474 160 S HA -0.092 4.370 4.470 -0.013 0.000 0.235 160 S C 0.708 175.302 174.600 -0.010 0.000 0.997 160 S CA 0.419 58.598 58.200 -0.035 0.000 0.949 160 S CB -0.874 62.309 63.200 -0.029 0.000 0.766 160 S HN 0.237 nan 8.310 nan 0.000 0.517 161 E N 2.368 122.564 120.200 -0.007 0.000 2.194 161 E HA 0.202 4.545 4.350 -0.013 0.000 0.284 161 E C -1.951 174.682 176.600 0.055 0.000 1.035 161 E CA -2.344 54.070 56.400 0.024 0.000 0.836 161 E CB 0.961 30.678 29.700 0.027 0.000 1.070 161 E HN 0.172 nan 8.360 nan 0.000 0.401 162 P HA -0.205 nan 4.420 nan 0.000 0.216 162 P C 0.781 178.105 177.300 0.040 0.000 1.150 162 P CA 1.345 64.469 63.100 0.040 0.000 0.843 162 P CB 0.240 31.955 31.700 0.024 0.000 0.787 163 K N -1.707 118.715 120.400 0.037 0.000 2.283 163 K HA -0.169 4.143 4.320 -0.013 0.000 0.202 163 K C 2.193 178.797 176.600 0.006 0.000 1.048 163 K CA 0.612 56.908 56.287 0.015 0.000 0.948 163 K CB -0.521 31.988 32.500 0.016 0.000 0.742 163 K HN 0.339 nan 8.250 nan 0.000 0.458 164 H N 1.555 120.600 119.070 -0.042 0.000 2.319 164 H HA -0.176 4.372 4.556 -0.013 0.000 0.299 164 H C 1.928 177.216 175.328 -0.068 0.000 1.092 164 H CA 1.935 57.947 56.048 -0.060 0.000 1.302 164 H CB 0.311 30.047 29.762 -0.045 0.000 1.373 164 H HN 0.329 nan 8.280 nan 0.000 0.497 165 E N 0.589 120.786 120.200 -0.004 0.000 2.051 165 E HA -0.153 4.189 4.350 -0.013 0.000 0.192 165 E C 2.307 178.843 176.600 -0.107 0.000 0.991 165 E CA 0.988 57.361 56.400 -0.045 0.000 0.799 165 E CB 0.107 29.835 29.700 0.046 0.000 0.748 165 E HN 0.440 nan 8.360 nan 0.000 0.449 166 K N 0.152 120.505 120.400 -0.078 0.000 2.026 166 K HA -0.124 4.188 4.320 -0.013 0.000 0.208 166 K C 2.325 178.846 176.600 -0.132 0.000 1.048 166 K CA 1.327 57.565 56.287 -0.081 0.000 0.929 166 K CB -0.131 32.336 32.500 -0.055 0.000 0.713 166 K HN 0.214 nan 8.250 nan 0.000 0.439 167 L N 0.867 121.989 121.223 -0.168 0.000 2.109 167 L HA -0.136 4.196 4.340 -0.013 0.000 0.207 167 L C 2.549 179.244 176.870 -0.291 0.000 1.086 167 L CA 1.077 55.800 54.840 -0.196 0.000 0.760 167 L CB -0.222 41.730 42.059 -0.177 0.000 0.910 167 L HN 0.132 nan 8.230 nan 0.000 0.437 168 K N 0.472 120.615 120.400 -0.429 0.000 2.057 168 K HA -0.143 4.170 4.320 -0.013 0.000 0.206 168 K C 1.797 177.968 176.600 -0.716 0.000 1.050 168 K CA 1.434 57.330 56.287 -0.652 0.000 0.935 168 K CB -0.002 32.024 32.500 -0.789 0.000 0.715 168 K HN 0.329 nan 8.250 nan 0.000 0.439 169 N N 0.494 118.983 118.700 -0.352 0.000 2.149 169 N HA -0.198 4.535 4.740 -0.013 0.000 0.188 169 N C 1.684 177.179 175.510 -0.026 0.000 1.019 169 N CA 0.909 53.915 53.050 -0.073 0.000 0.857 169 N CB -0.067 38.430 38.487 0.018 0.000 0.997 169 N HN 0.065 nan 8.380 nan 0.000 0.426 170 L N 1.249 122.414 121.223 -0.096 0.000 2.042 170 L HA -0.115 4.217 4.340 -0.013 0.000 0.210 170 L C 1.742 178.608 176.870 -0.005 0.000 1.076 170 L CA 1.496 56.314 54.840 -0.037 0.000 0.749 170 L CB -0.408 41.605 42.059 -0.077 0.000 0.893 170 L HN 0.218 nan 8.230 nan 0.000 0.432 171 L N -1.966 119.173 121.223 -0.140 0.000 2.093 171 L HA -0.178 4.154 4.340 -0.013 0.000 0.208 171 L C 2.460 179.307 176.870 -0.039 0.000 1.085 171 L CA 0.787 55.536 54.840 -0.152 0.000 0.755 171 L CB -0.686 41.237 42.059 -0.227 0.000 0.904 171 L HN 0.199 nan 8.230 nan 0.000 0.435 172 F N -0.254 119.687 119.950 -0.016 0.000 2.126 172 F HA -0.254 4.266 4.527 -0.012 0.000 0.299 172 F C 2.407 178.212 175.800 0.009 0.000 1.096 172 F CA 1.062 59.061 58.000 -0.001 0.000 1.255 172 F CB -1.140 37.874 39.000 0.024 0.000 0.997 172 F HN -0.015 nan 8.300 nan 0.000 0.479 173 F N 0.314 120.328 119.950 0.107 0.000 2.146 173 F HA -0.173 4.346 4.527 -0.013 0.000 0.298 173 F C 2.300 178.074 175.800 -0.042 0.000 1.096 173 F CA 1.079 59.097 58.000 0.029 0.000 1.275 173 F CB -0.604 38.400 39.000 0.007 0.000 1.008 173 F HN -0.047 nan 8.300 nan 0.000 0.480 174 L N 0.541 121.752 121.223 -0.019 0.000 2.013 174 L HA -0.240 4.092 4.340 -0.013 0.000 0.212 174 L C 2.084 178.703 176.870 -0.417 0.000 1.073 174 L CA 2.011 56.692 54.840 -0.265 0.000 0.753 174 L CB -0.922 40.925 42.059 -0.353 0.000 0.890 174 L HN 0.273 nan 8.230 nan 0.000 0.432 175 L N -0.585 120.457 121.223 -0.302 0.000 2.027 175 L HA -0.214 4.119 4.340 -0.013 0.000 0.206 175 L C 2.688 179.508 176.870 -0.082 0.000 1.074 175 L CA 1.832 56.558 54.840 -0.191 0.000 0.745 175 L CB -0.691 41.345 42.059 -0.038 0.000 0.898 175 L HN 0.328 nan 8.230 nan 0.000 0.433 176 K N 0.365 120.696 120.400 -0.115 0.000 2.057 176 K HA -0.190 4.123 4.320 -0.013 0.000 0.207 176 K C 2.281 178.753 176.600 -0.214 0.000 1.049 176 K CA 1.738 57.952 56.287 -0.121 0.000 0.931 176 K CB -0.062 32.367 32.500 -0.117 0.000 0.714 176 K HN 0.337 nan 8.250 nan 0.000 0.440 177 S N -0.541 114.895 115.700 -0.441 0.000 2.474 177 S HA -0.024 4.439 4.470 -0.013 0.000 0.235 177 S C 1.529 176.013 174.600 -0.193 0.000 0.997 177 S CA 1.175 59.109 58.200 -0.443 0.000 0.949 177 S CB 0.097 62.804 63.200 -0.822 0.000 0.766 177 S HN 0.221 nan 8.310 nan 0.000 0.517 178 S N 1.880 117.511 115.700 -0.115 0.000 2.575 178 S HA 0.142 4.604 4.470 -0.013 0.000 0.215 178 S C 1.772 176.446 174.600 0.123 0.000 0.966 178 S CA -0.035 58.183 58.200 0.030 0.000 0.911 178 S CB -0.108 63.167 63.200 0.125 0.000 0.780 178 S HN 0.786 nan 8.310 nan 0.000 0.514 179 R N 2.334 122.885 120.500 0.085 0.000 2.127 179 R HA -0.050 4.283 4.340 -0.013 0.000 0.238 179 R C 0.894 177.273 176.300 0.132 0.000 1.134 179 R CA 1.936 58.117 56.100 0.134 0.000 0.975 179 R CB -0.665 29.679 30.300 0.074 0.000 0.865 179 R HN 0.366 nan 8.270 nan 0.000 0.447 180 N N -0.290 118.459 118.700 0.081 0.000 2.336 180 N HA 0.087 4.819 4.740 -0.013 0.000 0.189 180 N C 1.152 176.731 175.510 0.115 0.000 1.113 180 N CA -0.039 53.050 53.050 0.065 0.000 0.858 180 N CB 0.339 38.840 38.487 0.024 0.000 0.970 180 N HN 0.268 nan 8.380 nan 0.000 0.471 181 R N -0.098 120.497 120.500 0.158 0.000 2.254 181 R HA 0.256 4.588 4.340 -0.013 0.000 0.193 181 R C 1.564 178.044 176.300 0.300 0.000 0.929 181 R CA 0.080 56.291 56.100 0.185 0.000 1.038 181 R CB 0.207 30.585 30.300 0.130 0.000 1.009 181 R HN 0.201 nan 8.270 nan 0.000 0.512 182 I N 0.471 121.271 120.570 0.383 0.000 2.127 182 I HA -0.300 3.862 4.170 -0.013 0.000 0.241 182 I C 1.697 178.137 176.117 0.538 0.000 1.075 182 I CA 1.673 63.292 61.300 0.532 0.000 1.334 182 I CB -0.209 38.101 38.000 0.516 0.000 1.040 182 I HN 0.010 nan 8.210 nan 0.000 0.405 183 F N 1.038 121.114 119.950 0.210 0.000 2.084 183 F HA -0.090 4.430 4.527 -0.012 0.000 0.296 183 F C -0.219 175.703 175.800 0.204 0.000 1.111 183 F CA 1.202 59.297 58.000 0.157 0.000 1.224 183 F CB -2.361 36.688 39.000 0.081 0.000 0.991 183 F HN 0.094 nan 8.300 nan 0.000 0.471 184 P HA -0.134 nan 4.420 nan 0.000 0.217 184 P C 1.165 178.627 177.300 0.270 0.000 1.151 184 P CA 1.531 64.790 63.100 0.265 0.000 0.828 184 P CB -0.003 31.813 31.700 0.194 0.000 0.788 185 E N -0.883 119.518 120.200 0.334 0.000 2.152 185 E HA -0.101 4.241 4.350 -0.013 0.000 0.192 185 E C 1.967 178.840 176.600 0.456 0.000 0.983 185 E CA 0.577 57.194 56.400 0.362 0.000 0.818 185 E CB -0.990 28.921 29.700 0.351 0.000 0.758 185 E HN 0.284 nan 8.360 nan 0.000 0.467 186 F N 2.382 122.523 119.950 0.317 0.000 2.075 186 F HA -0.223 4.297 4.527 -0.013 0.000 0.297 186 F C 2.649 178.510 175.800 0.103 0.000 1.113 186 F CA 1.643 59.614 58.000 -0.049 0.000 1.218 186 F CB 0.024 38.780 39.000 -0.408 0.000 0.984 186 F HN -0.034 nan 8.300 nan 0.000 0.472 187 Q N 0.979 120.977 119.800 0.329 0.000 2.045 187 Q HA -0.249 4.084 4.340 -0.013 0.000 0.206 187 Q C 2.325 178.413 176.000 0.147 0.000 0.991 187 Q CA 2.111 58.056 55.803 0.237 0.000 0.851 187 Q CB -0.776 28.081 28.738 0.199 0.000 0.911 187 Q HN 0.504 nan 8.270 nan 0.000 0.418 188 A N 0.231 123.131 122.820 0.134 0.000 1.877 188 A HA -0.188 4.125 4.320 -0.013 0.000 0.216 188 A C 2.308 179.910 177.584 0.031 0.000 1.186 188 A CA 2.758 54.846 52.037 0.084 0.000 0.620 188 A CB -1.128 17.927 19.000 0.092 0.000 0.822 188 A HN 0.690 nan 8.150 nan 0.000 0.443 189 T N -3.745 110.813 114.554 0.007 0.000 2.812 189 T HA -0.122 4.220 4.350 -0.013 0.000 0.264 189 T C 1.794 176.308 174.700 -0.311 0.000 1.042 189 T CA 1.450 63.471 62.100 -0.131 0.000 1.140 189 T CB -0.601 68.198 68.868 -0.115 0.000 0.870 189 T HN 0.400 nan 8.240 nan 0.000 0.445 190 Y N 1.495 121.616 120.300 -0.298 0.000 2.373 190 Y HA 0.111 4.654 4.550 -0.013 0.000 0.293 190 Y C 3.250 179.147 175.900 -0.005 0.000 1.129 190 Y CA 0.780 58.725 58.100 -0.259 0.000 1.226 190 Y CB -0.527 37.669 38.460 -0.439 0.000 1.000 190 Y HN 0.276 nan 8.280 nan 0.000 0.549 191 S N -0.218 115.561 115.700 0.132 0.000 2.368 191 S HA -0.223 4.240 4.470 -0.013 0.000 0.225 191 S C 2.222 176.863 174.600 0.069 0.000 1.030 191 S CA 1.417 59.699 58.200 0.136 0.000 0.999 191 S CB -0.257 62.993 63.200 0.083 0.000 0.844 191 S HN 0.459 nan 8.310 nan 0.000 0.459 192 E N 0.736 120.926 120.200 -0.016 0.000 2.085 192 E HA -0.156 4.186 4.350 -0.013 0.000 0.194 192 E C 2.127 178.671 176.600 -0.094 0.000 0.994 192 E CA 1.224 57.593 56.400 -0.052 0.000 0.801 192 E CB -0.504 29.148 29.700 -0.081 0.000 0.743 192 E HN 0.502 nan 8.360 nan 0.000 0.453 193 L N 0.236 121.335 121.223 -0.207 0.000 1.989 193 L HA -0.164 4.169 4.340 -0.013 0.000 0.211 193 L C 2.292 179.010 176.870 -0.252 0.000 1.071 193 L CA 1.783 56.429 54.840 -0.322 0.000 0.749 193 L CB -0.927 40.790 42.059 -0.569 0.000 0.890 193 L HN 0.029 nan 8.230 nan 0.000 0.431 194 F N 0.176 120.147 119.950 0.034 0.000 2.234 194 F HA -0.148 4.371 4.527 -0.012 0.000 0.299 194 F C 2.262 178.084 175.800 0.037 0.000 1.087 194 F CA 1.261 59.294 58.000 0.056 0.000 1.340 194 F CB -0.896 38.163 39.000 0.098 0.000 1.031 194 F HN 0.185 nan 8.300 nan 0.000 0.500 195 D N -0.267 120.225 120.400 0.153 0.000 2.104 195 D HA -0.155 4.477 4.640 -0.013 0.000 0.194 195 D C 2.398 178.728 176.300 0.050 0.000 0.994 195 D CA 1.681 55.731 54.000 0.083 0.000 0.830 195 D CB -0.579 40.245 40.800 0.041 0.000 0.959 195 D HN 0.114 nan 8.370 nan 0.000 0.452 196 S N -0.002 115.704 115.700 0.011 0.000 2.382 196 S HA -0.042 4.420 4.470 -0.013 0.000 0.228 196 S C 2.157 176.766 174.600 0.015 0.000 1.027 196 S CA 0.437 58.633 58.200 -0.007 0.000 0.991 196 S CB -0.107 63.063 63.200 -0.051 0.000 0.823 196 S HN 0.239 nan 8.310 nan 0.000 0.469 197 L N 1.086 122.328 121.223 0.032 0.000 2.072 197 L HA -0.076 4.256 4.340 -0.013 0.000 0.205 197 L C 2.519 179.423 176.870 0.057 0.000 1.079 197 L CA 1.161 56.040 54.840 0.066 0.000 0.752 197 L CB -0.534 41.581 42.059 0.094 0.000 0.906 197 L HN 0.307 nan 8.230 nan 0.000 0.436 198 E N 0.238 120.478 120.200 0.066 0.000 2.077 198 E HA -0.276 4.066 4.350 -0.013 0.000 0.193 198 E C 2.136 178.761 176.600 0.042 0.000 0.989 198 E CA 1.228 57.659 56.400 0.052 0.000 0.800 198 E CB -0.018 29.735 29.700 0.087 0.000 0.746 198 E HN 0.313 nan 8.360 nan 0.000 0.452 199 K N 1.203 121.626 120.400 0.040 0.000 2.032 199 K HA -0.254 4.059 4.320 -0.013 0.000 0.209 199 K C 2.160 178.777 176.600 0.029 0.000 1.048 199 K CA 1.724 58.029 56.287 0.029 0.000 0.927 199 K CB -0.008 32.504 32.500 0.021 0.000 0.712 199 K HN 0.026 nan 8.250 nan 0.000 0.441 200 E N 0.587 120.807 120.200 0.033 0.000 2.077 200 E HA -0.183 4.159 4.350 -0.013 0.000 0.193 200 E C 2.170 178.797 176.600 0.045 0.000 0.989 200 E CA 0.786 57.209 56.400 0.037 0.000 0.800 200 E CB -0.046 29.680 29.700 0.044 0.000 0.746 200 E HN 0.348 nan 8.360 nan 0.000 0.452 201 L N 0.846 122.100 121.223 0.052 0.000 2.042 201 L HA -0.208 4.124 4.340 -0.013 0.000 0.210 201 L C 2.671 179.564 176.870 0.039 0.000 1.076 201 L CA 1.754 56.625 54.840 0.052 0.000 0.749 201 L CB -0.390 41.696 42.059 0.044 0.000 0.893 201 L HN 0.296 nan 8.230 nan 0.000 0.432 202 S N -0.583 115.136 115.700 0.032 0.000 2.402 202 S HA -0.210 4.252 4.470 -0.013 0.000 0.229 202 S C 1.836 176.451 174.600 0.025 0.000 1.021 202 S CA 1.202 59.418 58.200 0.027 0.000 0.974 202 S CB -0.477 62.737 63.200 0.024 0.000 0.800 202 S HN 0.376 nan 8.310 nan 0.000 0.484 203 L N 0.723 121.961 121.223 0.025 0.000 2.068 203 L HA 0.324 4.657 4.340 -0.013 0.000 0.204 203 L C 2.039 178.923 176.870 0.024 0.000 1.076 203 L CA 1.701 56.554 54.840 0.022 0.000 0.753 203 L CB -0.331 41.741 42.059 0.020 0.000 0.910 203 L HN 0.163 nan 8.230 nan 0.000 0.439 204 K N -1.473 118.945 120.400 0.029 0.000 2.380 204 K HA 0.380 4.692 4.320 -0.013 0.000 0.198 204 K C 1.061 177.682 176.600 0.035 0.000 1.070 204 K CA 0.566 56.871 56.287 0.031 0.000 1.040 204 K CB 0.589 33.109 32.500 0.033 0.000 0.903 204 K HN 0.399 nan 8.250 nan 0.000 0.549 205 G N 2.705 111.528 108.800 0.039 0.000 2.179 205 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.260 205 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.260 205 G C -0.185 174.749 174.900 0.056 0.000 0.977 205 G CA 0.993 46.118 45.100 0.043 0.000 0.641 205 G HN 0.377 nan 8.290 nan 0.000 0.533 206 K N -1.644 118.793 120.400 0.063 0.000 2.568 206 K HA 0.798 5.110 4.320 -0.013 0.000 0.273 206 K C -0.991 175.665 176.600 0.094 0.000 0.951 206 K CA -0.525 55.812 56.287 0.083 0.000 0.854 206 K CB 1.781 34.321 32.500 0.067 0.000 1.424 206 K HN 1.286 nan 8.250 nan 0.000 0.427 207 A N 1.759 124.664 122.820 0.141 0.000 2.357 207 A HA 0.315 4.628 4.320 -0.013 0.000 0.295 207 A C -1.355 176.335 177.584 0.177 0.000 1.121 207 A CA -0.639 51.493 52.037 0.158 0.000 0.742 207 A CB 1.216 20.335 19.000 0.198 0.000 1.181 207 A HN 0.762 nan 8.150 nan 0.000 0.454 208 D N 2.346 122.814 120.400 0.114 0.000 2.358 208 D HA 0.086 4.719 4.640 -0.013 0.000 0.258 208 D C 0.652 177.029 176.300 0.129 0.000 1.223 208 D CA -0.105 53.952 54.000 0.094 0.000 0.886 208 D CB 0.081 40.909 40.800 0.048 0.000 1.120 208 D HN 0.394 nan 8.370 nan 0.000 0.482 209 F N 3.776 123.723 119.950 -0.004 0.000 2.098 209 F HA 0.078 4.598 4.527 -0.012 0.000 0.294 209 F C 2.099 177.900 175.800 0.001 0.000 1.107 209 F CA 1.914 59.928 58.000 0.022 0.000 1.234 209 F CB -0.394 38.574 39.000 -0.053 0.000 1.002 209 F HN 0.454 nan 8.300 nan 0.000 0.472 210 G N -0.533 108.222 108.800 -0.075 0.000 2.422 210 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.218 210 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.218 210 G C 1.808 176.593 174.900 -0.191 0.000 1.146 210 G CA 0.609 45.600 45.100 -0.181 0.000 0.769 210 G HN 0.614 nan 8.290 nan 0.000 0.547 211 G N -0.395 108.341 108.800 -0.108 0.000 2.848 211 G HA2 0.187 4.139 3.960 -0.013 0.000 0.208 211 G HA3 0.187 4.139 3.960 -0.013 0.000 0.208 211 G C 1.619 176.460 174.900 -0.098 0.000 1.152 211 G CA 1.104 46.162 45.100 -0.070 0.000 0.789 211 G HN 0.420 nan 8.290 nan 0.000 0.531 212 S N -0.061 115.534 115.700 -0.175 0.000 2.599 212 S HA 0.000 4.463 4.470 -0.013 0.000 0.236 212 S C 2.560 176.980 174.600 -0.300 0.000 1.077 212 S CA 0.610 58.692 58.200 -0.196 0.000 0.906 212 S CB 0.195 63.289 63.200 -0.176 0.000 0.804 212 S HN 0.508 nan 8.310 nan 0.000 0.497 213 S N 1.958 117.357 115.700 -0.501 0.000 2.447 213 S HA -0.084 4.378 4.470 -0.013 0.000 0.233 213 S C 1.170 175.562 174.600 -0.347 0.000 1.006 213 S CA 0.981 58.812 58.200 -0.614 0.000 0.957 213 S CB -0.379 62.050 63.200 -1.284 0.000 0.773 213 S HN 0.243 nan 8.310 nan 0.000 0.507 214 D N 2.184 122.452 120.400 -0.219 0.000 2.117 214 D HA 0.037 4.669 4.640 -0.013 0.000 0.198 214 D C 2.159 178.614 176.300 0.257 0.000 0.982 214 D CA 1.384 55.398 54.000 0.022 0.000 0.828 214 D CB -0.946 39.950 40.800 0.160 0.000 0.967 214 D HN 0.551 nan 8.370 nan 0.000 0.464 215 G N -0.091 108.756 108.800 0.080 0.000 2.402 215 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.216 215 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.216 215 G C 1.707 176.627 174.900 0.035 0.000 1.162 215 G CA 1.383 46.526 45.100 0.072 0.000 0.777 215 G HN 0.219 nan 8.290 nan 0.000 0.539 216 T N 1.732 116.202 114.554 -0.139 0.000 2.720 216 T HA -0.036 4.306 4.350 -0.013 0.000 0.268 216 T C 2.812 177.406 174.700 -0.176 0.000 1.037 216 T CA 1.618 63.524 62.100 -0.324 0.000 1.144 216 T CB -0.388 68.054 68.868 -0.711 0.000 0.864 216 T HN 0.374 nan 8.240 nan 0.000 0.444 217 A N 0.901 123.712 122.820 -0.015 0.000 1.877 217 A HA -0.032 4.280 4.320 -0.013 0.000 0.216 217 A C 2.034 179.843 177.584 0.376 0.000 1.186 217 A CA 1.383 53.556 52.037 0.225 0.000 0.620 217 A CB -1.000 18.033 19.000 0.055 0.000 0.822 217 A HN 0.465 nan 8.150 nan 0.000 0.443 218 F N 1.495 121.643 119.950 0.331 0.000 2.134 218 F HA -0.187 4.333 4.527 -0.012 0.000 0.299 218 F C 2.093 177.915 175.800 0.036 0.000 1.097 218 F CA 1.950 60.052 58.000 0.170 0.000 1.264 218 F CB -0.234 38.737 39.000 -0.049 0.000 1.001 218 F HN 0.217 nan 8.300 nan 0.000 0.479 219 N N 0.228 118.973 118.700 0.075 0.000 2.069 219 N HA -0.247 4.485 4.740 -0.013 0.000 0.191 219 N C 1.870 177.347 175.510 -0.054 0.000 1.031 219 N CA 1.686 54.722 53.050 -0.022 0.000 0.852 219 N CB -1.144 37.350 38.487 0.011 0.000 1.018 219 N HN 0.419 nan 8.380 nan 0.000 0.423 220 F N 1.934 121.817 119.950 -0.112 0.000 2.095 220 F HA -0.088 4.431 4.527 -0.013 0.000 0.298 220 F C 2.047 177.766 175.800 -0.134 0.000 1.104 220 F CA 1.173 59.139 58.000 -0.057 0.000 1.232 220 F CB -0.627 38.414 39.000 0.068 0.000 0.987 220 F HN -0.064 nan 8.300 nan 0.000 0.475 221 L N 0.219 121.050 121.223 -0.653 0.000 2.046 221 L HA -0.188 4.145 4.340 -0.013 0.000 0.208 221 L C 2.881 179.301 176.870 -0.749 0.000 1.077 221 L CA 1.261 55.493 54.840 -1.013 0.000 0.747 221 L CB -1.383 40.285 42.059 -0.652 0.000 0.896 221 L HN 0.298 nan 8.230 nan 0.000 0.432 222 A N 0.290 122.790 122.820 -0.534 0.000 1.908 222 A HA -0.217 4.095 4.320 -0.013 0.000 0.218 222 A C 2.392 179.930 177.584 -0.077 0.000 1.181 222 A CA 1.709 53.635 52.037 -0.184 0.000 0.627 222 A CB -0.451 18.419 19.000 -0.217 0.000 0.818 222 A HN 0.343 nan 8.150 nan 0.000 0.445 223 R N -0.715 119.696 120.500 -0.148 0.000 2.073 223 R HA 0.069 4.401 4.340 -0.013 0.000 0.229 223 R C 2.495 178.741 176.300 -0.091 0.000 1.120 223 R CA 1.112 57.176 56.100 -0.061 0.000 0.967 223 R CB -0.398 29.901 30.300 -0.001 0.000 0.862 223 R HN 0.490 nan 8.270 nan 0.000 0.436 224 A N 0.640 123.307 122.820 -0.254 0.000 1.872 224 A HA -0.092 4.221 4.320 -0.013 0.000 0.214 224 A C 1.727 179.262 177.584 -0.081 0.000 1.187 224 A CA 1.071 52.996 52.037 -0.188 0.000 0.614 224 A CB -0.351 18.401 19.000 -0.414 0.000 0.826 224 A HN 0.146 nan 8.150 nan 0.000 0.442 225 F N -2.019 117.657 119.950 -0.457 0.000 2.270 225 F HA 0.083 4.602 4.527 -0.013 0.000 0.295 225 F C 1.440 176.779 175.800 -0.768 0.000 1.087 225 F CA 0.442 57.994 58.000 -0.746 0.000 1.365 225 F CB -0.758 37.469 39.000 -1.288 0.000 1.056 225 F HN 0.327 nan 8.300 nan 0.000 0.506 226 Y N -1.186 119.177 120.300 0.106 0.000 2.527 226 Y HA 0.440 4.982 4.550 -0.012 0.000 0.247 226 Y C 1.746 177.627 175.900 -0.031 0.000 1.138 226 Y CA -0.426 57.679 58.100 0.007 0.000 1.228 226 Y CB -0.210 38.205 38.460 -0.075 0.000 1.252 226 Y HN 0.081 nan 8.280 nan 0.000 0.531 227 G N 1.359 110.198 108.800 0.065 0.000 2.283 227 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.280 227 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.280 227 G C -0.027 174.897 174.900 0.039 0.000 1.029 227 G CA 0.952 46.078 45.100 0.044 0.000 0.840 227 G HN 0.276 nan 8.290 nan 0.000 0.505 228 T N 0.151 114.737 114.554 0.053 0.000 2.841 228 T HA 0.437 4.779 4.350 -0.013 0.000 0.285 228 T C -0.267 174.481 174.700 0.080 0.000 0.991 228 T CA -0.671 61.456 62.100 0.045 0.000 0.966 228 T CB 1.458 70.314 68.868 -0.020 0.000 0.962 228 T HN 0.277 nan 8.240 nan 0.000 0.438 229 N N 3.851 122.592 118.700 0.069 0.000 2.414 229 N HA 0.277 5.010 4.740 -0.013 0.000 0.256 229 N C -1.869 173.707 175.510 0.111 0.000 1.029 229 N CA -2.246 50.844 53.050 0.068 0.000 0.948 229 N CB 1.612 40.125 38.487 0.043 0.000 1.102 229 N HN 0.148 nan 8.380 nan 0.000 0.496 230 P HA -0.090 nan 4.420 nan 0.000 0.219 230 P C 0.722 178.062 177.300 0.065 0.000 1.146 230 P CA 1.030 64.207 63.100 0.127 0.000 0.808 230 P CB 0.210 31.948 31.700 0.064 0.000 0.779 231 A N -0.041 122.804 122.820 0.041 0.000 2.024 231 A HA -0.191 4.121 4.320 -0.013 0.000 0.220 231 A C 1.684 179.282 177.584 0.024 0.000 1.164 231 A CA 1.769 53.818 52.037 0.019 0.000 0.643 231 A CB -1.119 17.888 19.000 0.011 0.000 0.806 231 A HN 0.109 nan 8.150 nan 0.000 0.451 232 D N -0.366 120.058 120.400 0.040 0.000 2.328 232 D HA 0.057 4.690 4.640 -0.013 0.000 0.226 232 D C 0.947 177.270 176.300 0.038 0.000 1.066 232 D CA 1.114 55.133 54.000 0.032 0.000 0.861 232 D CB 0.028 40.844 40.800 0.028 0.000 0.912 232 D HN 0.625 nan 8.370 nan 0.000 0.521 233 T N -3.329 111.263 114.554 0.063 0.000 2.883 233 T HA 0.371 4.713 4.350 -0.013 0.000 0.284 233 T C 0.981 175.709 174.700 0.047 0.000 1.041 233 T CA -0.747 61.400 62.100 0.079 0.000 1.007 233 T CB 2.062 71.057 68.868 0.212 0.000 1.220 233 T HN -0.353 nan 8.240 nan 0.000 0.552 234 K N -0.149 120.278 120.400 0.044 0.000 2.362 234 K HA 0.230 4.543 4.320 -0.013 0.000 0.200 234 K C 1.910 178.498 176.600 -0.020 0.000 1.046 234 K CA 0.592 56.885 56.287 0.010 0.000 0.952 234 K CB -0.417 32.088 32.500 0.008 0.000 0.753 234 K HN 0.439 nan 8.250 nan 0.000 0.466 235 L N 0.643 121.850 121.223 -0.027 0.000 2.201 235 L HA -0.160 4.172 4.340 -0.013 0.000 0.212 235 L C 0.847 177.639 176.870 -0.130 0.000 1.105 235 L CA 0.923 55.678 54.840 -0.141 0.000 0.775 235 L CB -0.362 41.503 42.059 -0.323 0.000 0.913 235 L HN 0.251 nan 8.230 nan 0.000 0.440 236 K N -0.915 119.444 120.400 -0.068 0.000 1.673 236 K HA -0.349 3.963 4.320 -0.013 0.000 0.127 236 K C 0.886 177.441 176.600 -0.076 0.000 1.035 236 K CA 1.641 57.895 56.287 -0.054 0.000 0.314 236 K CB -1.296 31.175 32.500 -0.049 0.000 0.670 236 K HN 0.294 nan 8.250 nan 0.000 0.842 237 A N 0.855 123.625 122.820 -0.083 0.000 2.535 237 A HA 0.151 4.464 4.320 -0.013 0.000 0.273 237 A C 0.534 178.036 177.584 -0.137 0.000 1.267 237 A CA 0.188 52.171 52.037 -0.091 0.000 0.940 237 A CB 0.211 19.175 19.000 -0.060 0.000 1.101 237 A HN 0.452 nan 8.150 nan 0.000 0.521 238 D N 0.489 120.783 120.400 -0.176 0.000 2.317 238 D HA 0.063 4.695 4.640 -0.013 0.000 0.211 238 D C 2.063 178.174 176.300 -0.315 0.000 0.966 238 D CA 1.041 54.922 54.000 -0.198 0.000 0.876 238 D CB -0.001 40.698 40.800 -0.169 0.000 0.927 238 D HN 0.436 nan 8.370 nan 0.000 0.519 239 A N 1.889 124.412 122.820 -0.495 0.000 1.892 239 A HA -0.148 4.165 4.320 -0.013 0.000 0.218 239 A C -0.163 176.979 177.584 -0.736 0.000 1.188 239 A CA 1.357 52.889 52.037 -0.842 0.000 0.631 239 A CB -1.502 16.456 19.000 -1.738 0.000 0.822 239 A HN 0.183 nan 8.150 nan 0.000 0.447 240 P HA -0.130 nan 4.420 nan 0.000 0.216 240 P C 1.739 178.918 177.300 -0.202 0.000 1.153 240 P CA 1.838 64.743 63.100 -0.324 0.000 0.858 240 P CB -0.394 31.319 31.700 0.022 0.000 0.789 241 G N -0.437 108.276 108.800 -0.145 0.000 2.418 241 G HA2 -0.209 3.743 3.960 -0.013 0.000 0.217 241 G HA3 -0.209 3.743 3.960 -0.013 0.000 0.217 241 G C 1.500 176.353 174.900 -0.079 0.000 1.158 241 G CA 0.530 45.589 45.100 -0.068 0.000 0.771 241 G HN 0.217 nan 8.290 nan 0.000 0.545 242 L N 0.012 121.135 121.223 -0.167 0.000 2.017 242 L HA -0.017 4.316 4.340 -0.013 0.000 0.208 242 L C 2.859 179.684 176.870 -0.075 0.000 1.073 242 L CA 0.846 55.603 54.840 -0.138 0.000 0.745 242 L CB -0.396 41.525 42.059 -0.230 0.000 0.894 242 L HN 0.187 nan 8.230 nan 0.000 0.432 243 I N -0.716 119.714 120.570 -0.233 0.000 2.252 243 I HA -0.240 3.922 4.170 -0.013 0.000 0.245 243 I C 2.526 178.707 176.117 0.107 0.000 1.102 243 I CA 1.320 62.545 61.300 -0.125 0.000 1.385 243 I CB -0.586 37.007 38.000 -0.678 0.000 1.064 243 I HN 0.236 nan 8.210 nan 0.000 0.414 244 T N 0.668 115.256 114.554 0.057 0.000 2.684 244 T HA -0.261 4.082 4.350 -0.013 0.000 0.267 244 T C 1.945 176.789 174.700 0.240 0.000 1.036 244 T CA 1.656 63.893 62.100 0.229 0.000 1.148 244 T CB -0.214 68.787 68.868 0.221 0.000 0.863 244 T HN 0.305 nan 8.240 nan 0.000 0.436 245 K N -0.553 119.973 120.400 0.210 0.000 2.026 245 K HA -0.165 4.147 4.320 -0.013 0.000 0.208 245 K C 2.199 179.023 176.600 0.373 0.000 1.048 245 K CA 1.510 57.955 56.287 0.263 0.000 0.929 245 K CB -0.293 32.300 32.500 0.155 0.000 0.713 245 K HN 0.454 nan 8.250 nan 0.000 0.439 246 W N 1.080 122.461 121.300 0.135 0.000 2.358 246 W HA -0.196 4.455 4.660 -0.014 0.000 0.303 246 W C 1.549 178.277 176.519 0.347 0.000 1.208 246 W CA 1.245 58.709 57.345 0.197 0.000 1.274 246 W CB -0.460 29.110 29.460 0.184 0.000 1.138 246 W HN -0.148 nan 8.180 nan 0.000 0.515 247 V N 1.319 121.353 119.914 0.200 0.000 2.343 247 V HA -0.311 3.802 4.120 -0.013 0.000 0.247 247 V C 2.315 178.507 176.094 0.164 0.000 1.051 247 V CA 1.925 64.251 62.300 0.043 0.000 1.036 247 V CB -1.310 30.568 31.823 0.092 0.000 0.654 247 V HN 0.314 nan 8.190 nan 0.000 0.451 248 L N -0.534 120.845 121.223 0.261 0.000 2.042 248 L HA -0.157 4.176 4.340 -0.013 0.000 0.210 248 L C 2.129 179.212 176.870 0.355 0.000 1.076 248 L CA 2.100 57.111 54.840 0.286 0.000 0.749 248 L CB -0.709 41.516 42.059 0.277 0.000 0.893 248 L HN 0.241 nan 8.230 nan 0.000 0.432 249 F N 0.080 120.142 119.950 0.187 0.000 2.269 249 F HA -0.157 4.361 4.527 -0.015 0.000 0.301 249 F C 2.435 178.385 175.800 0.249 0.000 1.082 249 F CA 1.261 59.408 58.000 0.244 0.000 1.360 249 F CB -0.686 38.425 39.000 0.187 0.000 1.041 249 F HN 0.287 nan 8.300 nan 0.000 0.512 250 N N -0.174 118.688 118.700 0.271 0.000 2.207 250 N HA 0.004 4.737 4.740 -0.013 0.000 0.182 250 N C 1.652 177.330 175.510 0.279 0.000 1.020 250 N CA 1.062 54.247 53.050 0.225 0.000 0.858 250 N CB -0.040 38.531 38.487 0.141 0.000 0.991 250 N HN 0.280 nan 8.380 nan 0.000 0.427 251 L N 0.556 121.929 121.223 0.251 0.000 2.693 251 L HA 0.113 4.446 4.340 -0.013 0.000 0.235 251 L C 1.812 178.758 176.870 0.127 0.000 1.127 251 L CA 0.018 55.001 54.840 0.238 0.000 0.914 251 L CB -0.312 41.891 42.059 0.239 0.000 1.193 251 L HN 0.206 nan 8.230 nan 0.000 0.502 252 H N -0.232 118.912 119.070 0.123 0.000 2.426 252 H HA -0.113 4.436 4.556 -0.012 0.000 0.298 252 H C -1.001 174.378 175.328 0.084 0.000 1.107 252 H CA 1.203 57.287 56.048 0.060 0.000 1.298 252 H CB -1.886 27.852 29.762 -0.040 0.000 1.377 252 H HN 0.161 nan 8.280 nan 0.000 0.519 253 P HA -0.072 nan 4.420 nan 0.000 0.225 253 P C 0.858 178.156 177.300 -0.004 0.000 1.148 253 P CA 1.143 64.095 63.100 -0.247 0.000 0.779 253 P CB 0.068 31.294 31.700 -0.791 0.000 0.780 254 L N -2.675 118.619 121.223 0.118 0.000 2.640 254 L HA 0.215 4.548 4.340 -0.013 0.000 0.230 254 L C 0.707 177.865 176.870 0.479 0.000 1.123 254 L CA 0.031 55.050 54.840 0.299 0.000 0.900 254 L CB 0.020 42.245 42.059 0.276 0.000 1.146 254 L HN -0.080 nan 8.230 nan 0.000 0.484 255 L N -1.431 119.995 121.223 0.340 0.000 2.323 255 L HA 0.494 4.826 4.340 -0.013 0.000 0.265 255 L C -0.185 176.755 176.870 0.117 0.000 1.012 255 L CA -0.419 54.596 54.840 0.292 0.000 0.820 255 L CB 2.177 44.359 42.059 0.204 0.000 1.334 255 L HN -0.211 nan 8.230 nan 0.000 0.427 256 S N 1.079 116.838 115.700 0.099 0.000 2.472 256 S HA 0.579 5.042 4.470 -0.013 0.000 0.303 256 S C 0.116 174.750 174.600 0.056 0.000 1.099 256 S CA -0.716 57.488 58.200 0.006 0.000 1.077 256 S CB 1.101 64.308 63.200 0.011 0.000 1.031 256 S HN 0.567 nan 8.310 nan 0.000 0.487 257 I N 1.929 122.515 120.570 0.026 0.000 3.816 257 I HA 0.551 4.714 4.170 -0.013 0.000 0.334 257 I C 1.118 177.257 176.117 0.037 0.000 1.551 257 I CA -0.185 61.136 61.300 0.035 0.000 1.153 257 I CB -0.290 37.721 38.000 0.019 0.000 1.197 257 I HN 0.854 nan 8.210 nan 0.000 0.439 258 G N 1.069 109.905 108.800 0.060 0.000 2.284 258 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.247 258 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.247 258 G C 0.244 175.174 174.900 0.051 0.000 1.012 258 G CA -0.049 45.089 45.100 0.064 0.000 0.618 258 G HN 0.278 nan 8.290 nan 0.000 0.521 259 L N 1.984 123.222 121.223 0.024 0.000 2.499 259 L HA 0.278 4.611 4.340 -0.013 0.000 0.281 259 L C -1.347 175.506 176.870 -0.028 0.000 1.234 259 L CA -0.822 54.011 54.840 -0.012 0.000 0.839 259 L CB -0.501 41.535 42.059 -0.039 0.000 1.104 259 L HN 0.036 nan 8.230 nan 0.000 0.500 260 P HA 0.040 nan 4.420 nan 0.000 0.267 260 P C 0.535 177.678 177.300 -0.261 0.000 1.200 260 P CA -0.179 62.824 63.100 -0.162 0.000 0.772 260 P CB 0.306 31.923 31.700 -0.138 0.000 0.855 261 R N 2.281 122.471 120.500 -0.516 0.000 2.152 261 R HA -0.117 4.216 4.340 -0.013 0.000 0.232 261 R C 1.350 177.447 176.300 -0.339 0.000 1.117 261 R CA 2.045 57.740 56.100 -0.676 0.000 0.981 261 R CB -1.413 28.096 30.300 -1.317 0.000 0.870 261 R HN 0.356 nan 8.270 nan 0.000 0.451 262 V N -1.108 118.642 119.914 -0.273 0.000 2.594 262 V HA -0.120 3.992 4.120 -0.013 0.000 0.253 262 V C 2.067 178.103 176.094 -0.098 0.000 1.069 262 V CA 1.365 63.572 62.300 -0.155 0.000 1.082 262 V CB -0.466 31.279 31.823 -0.130 0.000 0.680 262 V HN 0.297 nan 8.190 nan 0.000 0.469 263 I N -0.074 120.429 120.570 -0.111 0.000 2.385 263 I HA -0.031 4.132 4.170 -0.013 0.000 0.244 263 I C 2.820 178.879 176.117 -0.097 0.000 1.089 263 I CA 1.247 62.496 61.300 -0.084 0.000 1.410 263 I CB -0.402 37.551 38.000 -0.079 0.000 1.117 263 I HN 0.203 nan 8.210 nan 0.000 0.429 264 E N 0.875 120.997 120.200 -0.129 0.000 2.085 264 E HA -0.225 4.118 4.350 -0.013 0.000 0.194 264 E C 2.095 178.558 176.600 -0.228 0.000 0.994 264 E CA 1.125 57.401 56.400 -0.207 0.000 0.801 264 E CB -0.008 29.580 29.700 -0.186 0.000 0.743 264 E HN 0.381 nan 8.360 nan 0.000 0.453 265 E N -0.109 120.060 120.200 -0.051 0.000 2.038 265 E HA -0.160 4.182 4.350 -0.013 0.000 0.195 265 E C -0.584 176.073 176.600 0.096 0.000 1.000 265 E CA 1.329 57.800 56.400 0.120 0.000 0.803 265 E CB -1.310 28.534 29.700 0.240 0.000 0.750 265 E HN 0.351 nan 8.360 nan 0.000 0.448 266 P HA -0.097 nan 4.420 nan 0.000 0.222 266 P C 1.760 179.120 177.300 0.101 0.000 1.153 266 P CA 0.839 64.012 63.100 0.122 0.000 0.798 266 P CB 0.052 31.813 31.700 0.102 0.000 0.796 267 L N 0.297 121.517 121.223 -0.005 0.000 2.127 267 L HA 0.092 4.425 4.340 -0.013 0.000 0.203 267 L C 2.150 178.951 176.870 -0.115 0.000 1.080 267 L CA 1.562 56.365 54.840 -0.060 0.000 0.768 267 L CB -0.634 41.364 42.059 -0.101 0.000 0.924 267 L HN -0.089 nan 8.230 nan 0.000 0.444 268 I N -6.374 114.099 120.570 -0.162 0.000 4.327 268 I HA 0.202 4.365 4.170 -0.013 0.000 0.331 268 I C 1.030 177.234 176.117 0.145 0.000 1.348 268 I CA 0.056 61.288 61.300 -0.113 0.000 1.152 268 I CB -0.143 37.745 38.000 -0.187 0.000 1.151 268 I HN 0.096 nan 8.210 nan 0.000 0.410 269 H N 0.261 119.375 119.070 0.074 0.000 2.755 269 H HA 0.304 4.852 4.556 -0.013 0.000 0.273 269 H C 1.072 176.411 175.328 0.018 0.000 1.055 269 H CA 0.345 56.416 56.048 0.039 0.000 1.191 269 H CB 0.945 30.725 29.762 0.029 0.000 1.536 269 H HN 0.235 nan 8.280 nan 0.000 0.529 270 T N -0.489 114.155 114.554 0.150 0.000 3.056 270 T HA 0.147 4.489 4.350 -0.013 0.000 0.243 270 T C -0.141 174.474 174.700 -0.142 0.000 0.995 270 T CA 0.419 62.502 62.100 -0.029 0.000 1.091 270 T CB 0.496 69.371 68.868 0.012 0.000 0.990 270 T HN -0.038 nan 8.240 nan 0.000 0.464 271 F N 0.912 120.971 119.950 0.183 0.000 2.603 271 F HA 0.569 5.092 4.527 -0.006 0.000 0.317 271 F C 0.170 176.070 175.800 0.166 0.000 1.066 271 F CA -1.217 56.881 58.000 0.164 0.000 0.941 271 F CB 1.536 40.596 39.000 0.100 0.000 1.291 271 F HN -0.236 nan 8.300 nan 0.000 0.472 272 S N 1.965 117.885 115.700 0.367 0.000 2.549 272 S HA 0.354 4.817 4.470 -0.013 0.000 0.279 272 S C -0.147 174.566 174.600 0.189 0.000 1.321 272 S CA -0.643 57.759 58.200 0.335 0.000 1.054 272 S CB 0.204 63.555 63.200 0.251 0.000 0.899 272 S HN 0.347 nan 8.310 nan 0.000 0.497 273 L N 5.063 126.304 121.223 0.031 0.000 2.485 273 L HA 0.181 4.513 4.340 -0.013 0.000 0.275 273 L C -1.750 175.158 176.870 0.064 0.000 1.207 273 L CA -1.480 53.203 54.840 -0.262 0.000 0.855 273 L CB -0.119 41.339 42.059 -1.003 0.000 1.114 273 L HN 0.388 nan 8.230 nan 0.000 0.485 274 P HA 0.138 nan 4.420 nan 0.000 0.276 274 P C -2.325 175.201 177.300 0.377 0.000 1.253 274 P CA -1.548 61.684 63.100 0.221 0.000 0.766 274 P CB 0.728 32.513 31.700 0.142 0.000 0.845 275 P HA -0.189 nan 4.420 nan 0.000 0.218 275 P C 1.497 178.862 177.300 0.108 0.000 1.146 275 P CA 1.643 64.886 63.100 0.239 0.000 0.813 275 P CB -0.261 31.529 31.700 0.150 0.000 0.778 276 A N -0.478 122.399 122.820 0.094 0.000 1.986 276 A HA -0.183 4.129 4.320 -0.013 0.000 0.220 276 A C 2.050 179.645 177.584 0.018 0.000 1.171 276 A CA 1.379 53.443 52.037 0.044 0.000 0.640 276 A CB -1.607 17.418 19.000 0.042 0.000 0.811 276 A HN 0.184 nan 8.150 nan 0.000 0.451 277 L N -1.236 120.011 121.223 0.040 0.000 2.465 277 L HA -0.001 4.331 4.340 -0.013 0.000 0.224 277 L C 1.811 178.548 176.870 -0.222 0.000 1.145 277 L CA 0.508 55.337 54.840 -0.018 0.000 0.834 277 L CB 0.086 42.241 42.059 0.160 0.000 0.944 277 L HN 0.313 nan 8.230 nan 0.000 0.451 278 V N -1.189 118.529 119.914 -0.327 0.000 3.380 278 V HA 0.025 4.137 4.120 -0.013 0.000 0.307 278 V C 1.938 177.998 176.094 -0.056 0.000 1.434 278 V CA 0.161 62.276 62.300 -0.308 0.000 1.075 278 V CB 0.328 31.800 31.823 -0.585 0.000 0.954 278 V HN 0.266 nan 8.190 nan 0.000 0.444 279 K N 0.039 120.421 120.400 -0.029 0.000 2.057 279 K HA -0.127 4.185 4.320 -0.013 0.000 0.207 279 K C 2.092 178.730 176.600 0.065 0.000 1.049 279 K CA 1.924 58.228 56.287 0.028 0.000 0.931 279 K CB -0.048 32.456 32.500 0.007 0.000 0.714 279 K HN 0.539 nan 8.250 nan 0.000 0.440 280 S N 1.415 117.129 115.700 0.024 0.000 2.368 280 S HA -0.134 4.329 4.470 -0.013 0.000 0.225 280 S C 1.351 175.961 174.600 0.017 0.000 1.030 280 S CA 1.552 59.765 58.200 0.021 0.000 0.999 280 S CB -0.322 62.879 63.200 0.002 0.000 0.844 280 S HN 0.363 nan 8.310 nan 0.000 0.459 281 D N 0.216 120.617 120.400 0.002 0.000 2.117 281 D HA -0.092 4.541 4.640 -0.013 0.000 0.197 281 D C 1.611 177.895 176.300 -0.027 0.000 0.987 281 D CA 0.959 54.946 54.000 -0.023 0.000 0.829 281 D CB -0.416 40.367 40.800 -0.028 0.000 0.961 281 D HN 0.482 nan 8.370 nan 0.000 0.460 282 Y N 1.383 121.609 120.300 -0.122 0.000 2.224 282 Y HA -0.220 4.323 4.550 -0.012 0.000 0.289 282 Y C 2.203 178.061 175.900 -0.070 0.000 1.146 282 Y CA 1.442 59.426 58.100 -0.194 0.000 1.182 282 Y CB 0.050 38.400 38.460 -0.183 0.000 0.983 282 Y HN -0.117 nan 8.280 nan 0.000 0.524 283 Q N 0.428 120.299 119.800 0.120 0.000 2.170 283 Q HA -0.176 4.156 4.340 -0.013 0.000 0.203 283 Q C 2.272 178.296 176.000 0.040 0.000 0.976 283 Q CA 1.571 57.433 55.803 0.098 0.000 0.858 283 Q CB -0.304 28.491 28.738 0.095 0.000 0.907 283 Q HN 0.579 nan 8.270 nan 0.000 0.433 284 R N -0.005 120.486 120.500 -0.015 0.000 2.081 284 R HA -0.057 4.276 4.340 -0.013 0.000 0.235 284 R C 2.495 178.767 176.300 -0.046 0.000 1.131 284 R CA 0.919 56.998 56.100 -0.034 0.000 0.960 284 R CB -0.341 29.917 30.300 -0.070 0.000 0.856 284 R HN 0.217 nan 8.270 nan 0.000 0.436 285 L N -0.767 120.377 121.223 -0.130 0.000 2.017 285 L HA -0.213 4.120 4.340 -0.013 0.000 0.208 285 L C 2.419 179.330 176.870 0.068 0.000 1.073 285 L CA 1.318 56.105 54.840 -0.089 0.000 0.745 285 L CB -0.606 41.277 42.059 -0.292 0.000 0.894 285 L HN 0.170 nan 8.230 nan 0.000 0.432 286 Y N 1.051 121.198 120.300 -0.254 0.000 2.128 286 Y HA -0.350 4.193 4.550 -0.011 0.000 0.284 286 Y C 2.712 178.582 175.900 -0.049 0.000 1.154 286 Y CA 2.181 60.160 58.100 -0.201 0.000 1.149 286 Y CB -0.171 38.142 38.460 -0.245 0.000 0.976 286 Y HN 0.223 nan 8.280 nan 0.000 0.505 287 E N -0.592 119.653 120.200 0.075 0.000 2.070 287 E HA -0.323 4.019 4.350 -0.013 0.000 0.197 287 E C 2.203 178.747 176.600 -0.094 0.000 1.004 287 E CA 1.687 58.088 56.400 0.001 0.000 0.805 287 E CB -0.650 29.078 29.700 0.047 0.000 0.744 287 E HN 0.539 nan 8.360 nan 0.000 0.451 288 F N 0.199 120.035 119.950 -0.189 0.000 2.095 288 F HA -0.225 4.294 4.527 -0.013 0.000 0.298 288 F C 1.779 177.307 175.800 -0.453 0.000 1.104 288 F CA 1.760 59.581 58.000 -0.297 0.000 1.232 288 F CB -0.408 38.397 39.000 -0.326 0.000 0.987 288 F HN 0.034 nan 8.300 nan 0.000 0.475 289 F N -0.333 119.433 119.950 -0.306 0.000 2.146 289 F HA -0.134 4.385 4.527 -0.013 0.000 0.298 289 F C 2.176 177.622 175.800 -0.590 0.000 1.096 289 F CA 1.125 58.809 58.000 -0.528 0.000 1.275 289 F CB -0.997 37.763 39.000 -0.400 0.000 1.008 289 F HN 0.031 nan 8.300 nan 0.000 0.480 290 L N 0.459 121.417 121.223 -0.441 0.000 2.042 290 L HA -0.222 4.110 4.340 -0.013 0.000 0.210 290 L C 2.004 178.686 176.870 -0.314 0.000 1.076 290 L CA 1.981 56.573 54.840 -0.414 0.000 0.749 290 L CB -0.626 41.171 42.059 -0.436 0.000 0.893 290 L HN 0.165 nan 8.230 nan 0.000 0.432 291 E N -1.800 118.193 120.200 -0.345 0.000 2.230 291 E HA -0.029 4.313 4.350 -0.013 0.000 0.192 291 E C 1.899 178.279 176.600 -0.367 0.000 0.987 291 E CA 0.905 57.126 56.400 -0.298 0.000 0.841 291 E CB 0.131 29.683 29.700 -0.248 0.000 0.783 291 E HN 0.450 nan 8.360 nan 0.000 0.481 292 S N 0.377 115.728 115.700 -0.582 0.000 2.492 292 S HA 0.142 4.605 4.470 -0.013 0.000 0.218 292 S C 1.516 175.875 174.600 -0.402 0.000 1.016 292 S CA 0.239 58.072 58.200 -0.612 0.000 0.916 292 S CB 0.772 63.282 63.200 -1.149 0.000 0.791 292 S HN 0.209 nan 8.310 nan 0.000 0.513 293 A N 1.416 124.001 122.820 -0.390 0.000 2.532 293 A HA 0.594 4.906 4.320 -0.013 0.000 0.273 293 A C 1.786 179.350 177.584 -0.034 0.000 1.342 293 A CA 0.254 52.192 52.037 -0.166 0.000 0.929 293 A CB -0.816 18.047 19.000 -0.228 0.000 1.051 293 A HN 0.397 nan 8.150 nan 0.000 0.521 294 G N 0.565 109.328 108.800 -0.061 0.000 2.529 294 G HA2 -0.342 3.610 3.960 -0.013 0.000 0.219 294 G HA3 -0.342 3.610 3.960 -0.013 0.000 0.219 294 G C 1.371 176.279 174.900 0.013 0.000 1.177 294 G CA 1.238 46.317 45.100 -0.036 0.000 0.773 294 G HN 0.676 nan 8.290 nan 0.000 0.573 295 E N -0.019 120.216 120.200 0.057 0.000 2.077 295 E HA -0.130 4.213 4.350 -0.013 0.000 0.193 295 E C 2.492 179.179 176.600 0.146 0.000 0.989 295 E CA 0.930 57.389 56.400 0.099 0.000 0.800 295 E CB -0.106 29.666 29.700 0.121 0.000 0.746 295 E HN 0.367 nan 8.360 nan 0.000 0.452 296 I N 1.129 121.808 120.570 0.182 0.000 2.394 296 I HA -0.218 3.945 4.170 -0.013 0.000 0.251 296 I C 2.422 178.570 176.117 0.052 0.000 1.136 296 I CA 0.955 62.381 61.300 0.209 0.000 1.425 296 I CB -1.067 37.088 38.000 0.257 0.000 1.079 296 I HN 0.264 nan 8.210 nan 0.000 0.425 297 L N -0.050 121.183 121.223 0.017 0.000 2.201 297 L HA -0.124 4.208 4.340 -0.013 0.000 0.212 297 L C 2.609 179.443 176.870 -0.060 0.000 1.105 297 L CA 0.450 55.269 54.840 -0.036 0.000 0.775 297 L CB -0.473 41.556 42.059 -0.051 0.000 0.913 297 L HN 0.018 nan 8.230 nan 0.000 0.440 298 V N -0.030 119.853 119.914 -0.053 0.000 2.343 298 V HA -0.285 3.827 4.120 -0.013 0.000 0.247 298 V C 2.526 178.528 176.094 -0.152 0.000 1.051 298 V CA 2.044 64.298 62.300 -0.077 0.000 1.036 298 V CB -0.355 31.441 31.823 -0.046 0.000 0.654 298 V HN 0.441 nan 8.190 nan 0.000 0.451 299 E N 0.672 120.717 120.200 -0.258 0.000 2.106 299 E HA -0.141 4.201 4.350 -0.013 0.000 0.192 299 E C 2.125 178.556 176.600 -0.282 0.000 0.984 299 E CA 1.477 57.603 56.400 -0.457 0.000 0.806 299 E CB -0.484 28.550 29.700 -1.110 0.000 0.750 299 E HN 0.496 nan 8.360 nan 0.000 0.458 300 A N 0.562 123.272 122.820 -0.183 0.000 1.917 300 A HA -0.279 4.034 4.320 -0.013 0.000 0.219 300 A C 2.118 179.640 177.584 -0.103 0.000 1.182 300 A CA 2.162 54.126 52.037 -0.122 0.000 0.633 300 A CB -1.082 17.867 19.000 -0.085 0.000 0.819 300 A HN 0.443 nan 8.150 nan 0.000 0.448 301 D N -0.865 119.478 120.400 -0.095 0.000 2.123 301 D HA -0.141 4.492 4.640 -0.013 0.000 0.196 301 D C 2.007 178.261 176.300 -0.075 0.000 0.992 301 D CA 1.639 55.596 54.000 -0.071 0.000 0.833 301 D CB -0.040 40.724 40.800 -0.061 0.000 0.954 301 D HN 0.491 nan 8.370 nan 0.000 0.455 302 K N -0.330 120.008 120.400 -0.103 0.000 2.148 302 K HA -0.044 4.269 4.320 -0.013 0.000 0.204 302 K C 1.956 178.504 176.600 -0.086 0.000 1.050 302 K CA 0.596 56.825 56.287 -0.096 0.000 0.942 302 K CB -0.046 32.377 32.500 -0.127 0.000 0.724 302 K HN 0.259 nan 8.250 nan 0.000 0.446 303 L N 0.156 121.318 121.223 -0.102 0.000 2.610 303 L HA 0.026 4.359 4.340 -0.013 0.000 0.232 303 L C 0.803 177.640 176.870 -0.055 0.000 1.149 303 L CA 0.346 55.139 54.840 -0.079 0.000 0.872 303 L CB -0.306 41.697 42.059 -0.093 0.000 0.992 303 L HN 0.429 nan 8.230 nan 0.000 0.447 304 G N 1.299 110.068 108.800 -0.051 0.000 2.256 304 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.272 304 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.272 304 G C -0.154 174.727 174.900 -0.032 0.000 1.076 304 G CA -0.144 44.936 45.100 -0.034 0.000 0.882 304 G HN 0.306 nan 8.290 nan 0.000 0.497 305 I N 1.117 121.661 120.570 -0.043 0.000 2.433 305 I HA 0.461 4.624 4.170 -0.013 0.000 0.292 305 I C 1.067 177.163 176.117 -0.035 0.000 1.001 305 I CA -0.655 60.619 61.300 -0.043 0.000 1.119 305 I CB 1.940 39.901 38.000 -0.065 0.000 1.289 305 I HN 0.358 nan 8.210 nan 0.000 0.438 306 S N 5.396 121.085 115.700 -0.017 0.000 2.568 306 S HA 0.119 4.581 4.470 -0.013 0.000 0.282 306 S C 1.183 175.773 174.600 -0.018 0.000 1.338 306 S CA -0.271 57.930 58.200 0.001 0.000 1.045 306 S CB 1.083 64.311 63.200 0.047 0.000 0.873 306 S HN 0.797 nan 8.310 nan 0.000 0.516 307 R N 1.149 121.646 120.500 -0.004 0.000 2.091 307 R HA -0.172 4.161 4.340 -0.013 0.000 0.238 307 R C 2.336 178.633 176.300 -0.005 0.000 1.136 307 R CA 1.995 58.085 56.100 -0.016 0.000 0.959 307 R CB -0.434 29.863 30.300 -0.006 0.000 0.856 307 R HN 0.963 nan 8.270 nan 0.000 0.437 308 E N 0.225 120.462 120.200 0.062 0.000 2.028 308 E HA -0.263 4.080 4.350 -0.013 0.000 0.191 308 E C 1.853 178.470 176.600 0.030 0.000 0.988 308 E CA 1.580 58.072 56.400 0.154 0.000 0.799 308 E CB -0.047 29.814 29.700 0.269 0.000 0.755 308 E HN 0.430 nan 8.360 nan 0.000 0.447 309 E N -0.093 119.994 120.200 -0.189 0.000 2.077 309 E HA -0.216 4.127 4.350 -0.013 0.000 0.193 309 E C 1.917 178.366 176.600 -0.252 0.000 0.989 309 E CA 1.148 57.214 56.400 -0.556 0.000 0.800 309 E CB -0.183 29.238 29.700 -0.465 0.000 0.746 309 E HN 0.357 nan 8.360 nan 0.000 0.452 310 A N 0.127 122.862 122.820 -0.141 0.000 1.902 310 A HA -0.190 4.122 4.320 -0.013 0.000 0.217 310 A C 2.401 179.925 177.584 -0.099 0.000 1.181 310 A CA 2.107 54.083 52.037 -0.102 0.000 0.623 310 A CB -1.012 17.939 19.000 -0.081 0.000 0.818 310 A HN 0.353 nan 8.150 nan 0.000 0.443 311 T N -0.800 113.678 114.554 -0.127 0.000 2.708 311 T HA -0.129 4.214 4.350 -0.013 0.000 0.266 311 T C 1.824 176.411 174.700 -0.189 0.000 1.037 311 T CA 1.452 63.412 62.100 -0.233 0.000 1.146 311 T CB -0.494 68.099 68.868 -0.458 0.000 0.865 311 T HN 0.594 nan 8.240 nan 0.000 0.435 312 H N 1.362 120.473 119.070 0.069 0.000 2.387 312 H HA 0.023 4.572 4.556 -0.012 0.000 0.299 312 H C 2.358 177.725 175.328 0.064 0.000 1.090 312 H CA 0.979 57.117 56.048 0.150 0.000 1.332 312 H CB -0.243 29.616 29.762 0.162 0.000 1.386 312 H HN 0.344 nan 8.280 nan 0.000 0.516 313 N N 0.600 119.348 118.700 0.079 0.000 2.216 313 N HA -0.069 4.664 4.740 -0.013 0.000 0.183 313 N C 2.162 177.696 175.510 0.040 0.000 1.017 313 N CA 0.370 53.447 53.050 0.045 0.000 0.861 313 N CB 0.081 38.541 38.487 -0.046 0.000 0.986 313 N HN 0.286 nan 8.380 nan 0.000 0.428 314 L N 1.046 122.242 121.223 -0.044 0.000 2.056 314 L HA -0.102 4.231 4.340 -0.013 0.000 0.207 314 L C 2.518 179.198 176.870 -0.317 0.000 1.078 314 L CA 0.597 55.402 54.840 -0.059 0.000 0.749 314 L CB -0.436 41.624 42.059 0.003 0.000 0.901 314 L HN 0.157 nan 8.230 nan 0.000 0.433 315 L N -0.846 119.993 121.223 -0.639 0.000 2.012 315 L HA -0.294 4.038 4.340 -0.013 0.000 0.210 315 L C 2.555 179.258 176.870 -0.278 0.000 1.073 315 L CA 1.691 55.887 54.840 -1.073 0.000 0.748 315 L CB -0.277 41.332 42.059 -0.750 0.000 0.891 315 L HN 0.109 nan 8.230 nan 0.000 0.431 316 F N 0.196 120.132 119.950 -0.025 0.000 2.146 316 F HA -0.185 4.334 4.527 -0.013 0.000 0.298 316 F C 2.393 178.377 175.800 0.307 0.000 1.096 316 F CA 1.504 59.685 58.000 0.302 0.000 1.275 316 F CB -0.261 38.910 39.000 0.285 0.000 1.008 316 F HN 0.165 nan 8.300 nan 0.000 0.480 317 A N -0.784 122.284 122.820 0.412 0.000 1.933 317 A HA -0.153 4.160 4.320 -0.013 0.000 0.218 317 A C 2.132 179.926 177.584 0.350 0.000 1.175 317 A CA 2.234 54.477 52.037 0.344 0.000 0.628 317 A CB -1.269 17.841 19.000 0.183 0.000 0.814 317 A HN 0.425 nan 8.150 nan 0.000 0.444 318 T N -1.261 113.491 114.554 0.330 0.000 2.809 318 T HA -0.111 4.231 4.350 -0.013 0.000 0.260 318 T C 1.912 176.906 174.700 0.489 0.000 1.039 318 T CA 1.545 63.940 62.100 0.491 0.000 1.141 318 T CB -0.469 68.820 68.868 0.702 0.000 0.869 318 T HN 0.561 nan 8.240 nan 0.000 0.437 319 C N 0.019 119.555 119.300 0.393 0.000 2.507 319 C HA 0.307 4.759 4.460 -0.013 0.000 0.280 319 C C 2.244 177.540 174.990 0.510 0.000 1.345 319 C CA -0.483 58.781 59.018 0.410 0.000 1.736 319 C CB -1.044 26.831 27.740 0.225 0.000 2.060 319 C HN 0.541 nan 8.230 nan 0.000 0.498 320 F N 2.028 122.125 119.950 0.244 0.000 2.202 320 F HA 0.071 4.591 4.527 -0.013 0.000 0.279 320 F C 2.106 178.023 175.800 0.195 0.000 1.077 320 F CA 1.591 59.631 58.000 0.067 0.000 1.193 320 F CB -0.467 38.087 39.000 -0.743 0.000 1.090 320 F HN 0.108 nan 8.300 nan 0.000 0.516 321 N N -0.581 118.462 118.700 0.571 0.000 2.058 321 N HA -0.163 4.570 4.740 -0.013 0.000 0.191 321 N C 1.509 177.260 175.510 0.402 0.000 1.037 321 N CA 2.405 55.786 53.050 0.550 0.000 0.848 321 N CB -0.453 38.339 38.487 0.509 0.000 1.021 321 N HN 0.247 nan 8.380 nan 0.000 0.422 322 T N -0.805 113.991 114.554 0.404 0.000 2.755 322 T HA -0.100 4.243 4.350 -0.013 0.000 0.251 322 T C 1.374 176.270 174.700 0.327 0.000 1.044 322 T CA 0.683 63.010 62.100 0.379 0.000 1.154 322 T CB -0.618 68.498 68.868 0.414 0.000 0.866 322 T HN 0.392 nan 8.240 nan 0.000 0.416 323 W N 2.015 123.429 121.300 0.190 0.000 2.358 323 W HA -0.010 4.642 4.660 -0.012 0.000 0.303 323 W C 2.419 178.968 176.519 0.050 0.000 1.208 323 W CA 1.357 58.783 57.345 0.135 0.000 1.274 323 W CB -0.730 28.868 29.460 0.230 0.000 1.138 323 W HN 0.295 nan 8.180 nan 0.000 0.515 324 G N 0.135 109.109 108.800 0.289 0.000 2.418 324 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.217 324 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.217 324 G C 1.663 176.485 174.900 -0.131 0.000 1.158 324 G CA 1.131 46.214 45.100 -0.030 0.000 0.771 324 G HN 0.503 nan 8.290 nan 0.000 0.545 325 G N 0.649 109.449 108.800 0.000 0.000 2.418 325 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.217 325 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.217 325 G C 1.894 176.739 174.900 -0.092 0.000 1.158 325 G CA 0.944 46.062 45.100 0.029 0.000 0.771 325 G HN 0.422 nan 8.290 nan 0.000 0.545 326 M N 0.047 119.525 119.600 -0.204 0.000 2.229 326 M HA 0.030 4.502 4.480 -0.013 0.000 0.264 326 M C 2.445 178.465 176.300 -0.467 0.000 1.063 326 M CA 1.308 56.325 55.300 -0.471 0.000 1.114 326 M CB -0.140 32.082 32.600 -0.631 0.000 1.387 326 M HN 0.210 nan 8.290 nan 0.000 0.420 327 K N 1.173 121.265 120.400 -0.513 0.000 2.147 327 K HA -0.142 4.170 4.320 -0.013 0.000 0.205 327 K C 1.530 178.004 176.600 -0.211 0.000 1.049 327 K CA 1.306 57.295 56.287 -0.497 0.000 0.936 327 K CB -0.027 32.023 32.500 -0.751 0.000 0.722 327 K HN 0.314 nan 8.250 nan 0.000 0.446 328 I N 0.286 120.774 120.570 -0.137 0.000 2.296 328 I HA -0.194 3.969 4.170 -0.013 0.000 0.242 328 I C 2.200 178.339 176.117 0.038 0.000 1.087 328 I CA 0.273 61.560 61.300 -0.022 0.000 1.393 328 I CB -0.185 37.822 38.000 0.011 0.000 1.093 328 I HN 0.159 nan 8.210 nan 0.000 0.421 329 L N 0.465 121.707 121.223 0.031 0.000 2.017 329 L HA -0.178 4.155 4.340 -0.013 0.000 0.208 329 L C 2.275 179.303 176.870 0.264 0.000 1.073 329 L CA 2.033 56.945 54.840 0.120 0.000 0.745 329 L CB -0.699 41.415 42.059 0.091 0.000 0.894 329 L HN 0.009 nan 8.230 nan 0.000 0.432 330 F N 0.250 120.161 119.950 -0.065 0.000 2.102 330 F HA -0.032 4.487 4.527 -0.012 0.000 0.298 330 F C -0.159 175.690 175.800 0.081 0.000 1.105 330 F CA 0.929 58.875 58.000 -0.091 0.000 1.239 330 F CB -2.547 36.256 39.000 -0.330 0.000 0.991 330 F HN 0.184 nan 8.300 nan 0.000 0.474 331 P HA -0.138 nan 4.420 nan 0.000 0.216 331 P C 1.044 178.382 177.300 0.063 0.000 1.150 331 P CA 1.764 64.972 63.100 0.179 0.000 0.837 331 P CB -0.205 31.634 31.700 0.230 0.000 0.786 332 N N -1.227 117.532 118.700 0.099 0.000 2.166 332 N HA -0.097 4.636 4.740 -0.013 0.000 0.186 332 N C 1.736 177.277 175.510 0.052 0.000 1.019 332 N CA 0.999 54.093 53.050 0.073 0.000 0.856 332 N CB -0.346 38.202 38.487 0.102 0.000 0.993 332 N HN 0.125 nan 8.380 nan 0.000 0.426 333 M N 0.310 119.968 119.600 0.096 0.000 2.086 333 M HA -0.132 4.340 4.480 -0.013 0.000 0.261 333 M C 2.143 178.470 176.300 0.044 0.000 1.067 333 M CA 1.170 56.526 55.300 0.094 0.000 1.116 333 M CB -0.194 32.507 32.600 0.168 0.000 1.348 333 M HN 0.003 nan 8.290 nan 0.000 0.407 334 V N 0.734 120.650 119.914 0.003 0.000 2.332 334 V HA -0.308 3.804 4.120 -0.013 0.000 0.248 334 V C 2.348 178.432 176.094 -0.017 0.000 1.055 334 V CA 1.995 64.234 62.300 -0.103 0.000 1.038 334 V CB -0.848 30.688 31.823 -0.478 0.000 0.651 334 V HN 0.486 nan 8.190 nan 0.000 0.450 335 K N -0.133 120.225 120.400 -0.069 0.000 2.002 335 K HA -0.208 4.104 4.320 -0.013 0.000 0.209 335 K C 2.450 178.973 176.600 -0.129 0.000 1.048 335 K CA 1.413 57.658 56.287 -0.069 0.000 0.930 335 K CB -0.084 32.384 32.500 -0.055 0.000 0.714 335 K HN 0.244 nan 8.250 nan 0.000 0.438 336 R N 0.554 120.917 120.500 -0.228 0.000 2.073 336 R HA -0.010 4.322 4.340 -0.013 0.000 0.229 336 R C 2.379 178.308 176.300 -0.618 0.000 1.120 336 R CA 1.085 56.831 56.100 -0.589 0.000 0.967 336 R CB -0.646 29.151 30.300 -0.838 0.000 0.862 336 R HN 0.362 nan 8.270 nan 0.000 0.436 337 I N 0.232 120.658 120.570 -0.239 0.000 2.252 337 I HA -0.151 4.011 4.170 -0.013 0.000 0.245 337 I C 2.489 178.687 176.117 0.136 0.000 1.102 337 I CA 1.450 62.763 61.300 0.022 0.000 1.385 337 I CB -0.726 37.414 38.000 0.233 0.000 1.064 337 I HN 0.220 nan 8.210 nan 0.000 0.414 338 G N 0.854 109.749 108.800 0.160 0.000 2.446 338 G HA2 -0.250 3.703 3.960 -0.013 0.000 0.217 338 G HA3 -0.250 3.703 3.960 -0.013 0.000 0.217 338 G C 1.806 176.666 174.900 -0.065 0.000 1.168 338 G CA 0.546 45.692 45.100 0.078 0.000 0.771 338 G HN 0.303 nan 8.290 nan 0.000 0.551 339 R N 0.437 120.862 120.500 -0.125 0.000 2.189 339 R HA 0.094 4.427 4.340 -0.013 0.000 0.223 339 R C 2.895 179.073 176.300 -0.204 0.000 1.092 339 R CA 0.773 56.765 56.100 -0.179 0.000 0.989 339 R CB -0.246 29.929 30.300 -0.208 0.000 0.876 339 R HN 0.362 nan 8.270 nan 0.000 0.457 340 A N 0.979 123.682 122.820 -0.195 0.000 2.070 340 A HA 0.115 4.427 4.320 -0.013 0.000 0.220 340 A C 1.038 178.495 177.584 -0.211 0.000 1.159 340 A CA 1.197 53.162 52.037 -0.120 0.000 0.656 340 A CB -0.349 18.668 19.000 0.028 0.000 0.800 340 A HN 0.470 nan 8.150 nan 0.000 0.453 341 G N -2.873 105.687 108.800 -0.401 0.000 2.663 341 G HA2 -0.160 3.792 3.960 -0.013 0.000 0.686 341 G HA3 -0.160 3.792 3.960 -0.013 0.000 0.686 341 G C 0.045 174.488 174.900 -0.761 0.000 1.288 341 G CA 0.070 44.835 45.100 -0.559 0.000 0.836 341 G HN 0.561 nan 8.290 nan 0.000 0.584 342 H N 0.095 118.809 119.070 -0.593 0.000 2.457 342 H HA -0.076 4.472 4.556 -0.013 0.000 0.294 342 H C 2.695 177.864 175.328 -0.265 0.000 1.064 342 H CA 1.387 57.149 56.048 -0.476 0.000 1.330 342 H CB 0.244 29.871 29.762 -0.225 0.000 1.395 342 H HN 0.364 nan 8.280 nan 0.000 0.541 343 Q N 0.545 120.282 119.800 -0.105 0.000 2.084 343 Q HA -0.106 4.227 4.340 -0.013 0.000 0.202 343 Q C 2.675 178.620 176.000 -0.093 0.000 0.978 343 Q CA 0.865 56.622 55.803 -0.077 0.000 0.844 343 Q CB -0.425 28.267 28.738 -0.076 0.000 0.898 343 Q HN 0.357 nan 8.270 nan 0.000 0.426 344 V N 0.721 120.561 119.914 -0.124 0.000 2.343 344 V HA -0.272 3.840 4.120 -0.013 0.000 0.247 344 V C 2.064 178.088 176.094 -0.117 0.000 1.051 344 V CA 1.874 64.116 62.300 -0.097 0.000 1.036 344 V CB -0.739 31.053 31.823 -0.052 0.000 0.654 344 V HN 0.473 nan 8.190 nan 0.000 0.451 345 H N 0.050 118.974 119.070 -0.244 0.000 2.319 345 H HA -0.165 4.383 4.556 -0.013 0.000 0.299 345 H C 2.374 177.477 175.328 -0.376 0.000 1.092 345 H CA 1.470 57.279 56.048 -0.399 0.000 1.302 345 H CB -0.031 29.700 29.762 -0.052 0.000 1.373 345 H HN 0.403 nan 8.280 nan 0.000 0.497 346 N N 0.843 119.523 118.700 -0.035 0.000 2.104 346 N HA -0.117 4.615 4.740 -0.013 0.000 0.190 346 N C 1.918 177.366 175.510 -0.104 0.000 1.024 346 N CA 0.965 53.985 53.050 -0.049 0.000 0.853 346 N CB -0.266 38.206 38.487 -0.024 0.000 1.008 346 N HN 0.354 nan 8.380 nan 0.000 0.424 347 R N 0.347 120.772 120.500 -0.125 0.000 2.081 347 R HA 0.038 4.371 4.340 -0.013 0.000 0.235 347 R C 2.268 178.466 176.300 -0.171 0.000 1.131 347 R CA 0.750 56.777 56.100 -0.122 0.000 0.960 347 R CB -0.404 29.835 30.300 -0.102 0.000 0.856 347 R HN 0.198 nan 8.270 nan 0.000 0.436 348 L N 0.125 121.165 121.223 -0.304 0.000 2.017 348 L HA -0.182 4.150 4.340 -0.013 0.000 0.208 348 L C 2.698 179.403 176.870 -0.274 0.000 1.073 348 L CA 1.342 55.950 54.840 -0.387 0.000 0.745 348 L CB -0.590 40.971 42.059 -0.830 0.000 0.894 348 L HN 0.261 nan 8.230 nan 0.000 0.432 349 A N -0.093 122.566 122.820 -0.268 0.000 1.883 349 A HA -0.291 4.022 4.320 -0.013 0.000 0.217 349 A C 2.183 179.743 177.584 -0.039 0.000 1.186 349 A CA 2.105 54.118 52.037 -0.040 0.000 0.624 349 A CB -0.565 18.461 19.000 0.042 0.000 0.822 349 A HN 0.423 nan 8.150 nan 0.000 0.444 350 E N 0.190 120.355 120.200 -0.059 0.000 2.051 350 E HA -0.225 4.117 4.350 -0.013 0.000 0.192 350 E C 1.979 178.555 176.600 -0.040 0.000 0.991 350 E CA 1.888 58.263 56.400 -0.042 0.000 0.799 350 E CB -0.354 29.320 29.700 -0.043 0.000 0.748 350 E HN 0.719 nan 8.360 nan 0.000 0.449 351 E N -0.189 119.978 120.200 -0.054 0.000 2.031 351 E HA -0.189 4.154 4.350 -0.013 0.000 0.193 351 E C 2.224 178.805 176.600 -0.032 0.000 0.994 351 E CA 1.567 57.941 56.400 -0.043 0.000 0.800 351 E CB -0.263 29.405 29.700 -0.054 0.000 0.752 351 E HN 0.394 nan 8.360 nan 0.000 0.447 352 I N 0.504 121.054 120.570 -0.034 0.000 2.179 352 I HA -0.268 3.894 4.170 -0.013 0.000 0.242 352 I C 2.750 178.860 176.117 -0.013 0.000 1.088 352 I CA 1.261 62.551 61.300 -0.018 0.000 1.357 352 I CB -0.198 37.802 38.000 -0.000 0.000 1.051 352 I HN 0.075 nan 8.210 nan 0.000 0.409 353 R N 0.435 120.927 120.500 -0.013 0.000 2.092 353 R HA -0.123 4.210 4.340 -0.013 0.000 0.231 353 R C 2.547 178.839 176.300 -0.013 0.000 1.119 353 R CA 1.725 57.816 56.100 -0.014 0.000 0.970 353 R CB -0.455 29.836 30.300 -0.016 0.000 0.864 353 R HN 0.462 nan 8.270 nan 0.000 0.440 354 S N 0.302 115.993 115.700 -0.014 0.000 2.387 354 S HA -0.063 4.399 4.470 -0.013 0.000 0.226 354 S C 2.134 176.729 174.600 -0.008 0.000 1.026 354 S CA 0.972 59.165 58.200 -0.012 0.000 0.972 354 S CB -0.370 62.821 63.200 -0.014 0.000 0.814 354 S HN 0.045 nan 8.310 nan 0.000 0.477 355 V N 2.134 122.043 119.914 -0.008 0.000 2.307 355 V HA -0.076 4.036 4.120 -0.013 0.000 0.245 355 V C 2.462 178.557 176.094 0.002 0.000 1.045 355 V CA 1.795 64.094 62.300 -0.003 0.000 1.024 355 V CB -0.697 31.124 31.823 -0.003 0.000 0.651 355 V HN 0.490 nan 8.190 nan 0.000 0.449 356 I N -0.105 120.466 120.570 0.002 0.000 2.286 356 I HA -0.256 3.907 4.170 -0.013 0.000 0.248 356 I C 2.543 178.663 176.117 0.004 0.000 1.115 356 I CA 1.678 62.982 61.300 0.007 0.000 1.392 356 I CB -0.378 37.626 38.000 0.007 0.000 1.065 356 I HN 0.277 nan 8.210 nan 0.000 0.418 357 K N 1.048 121.447 120.400 -0.001 0.000 2.057 357 K HA -0.204 4.109 4.320 -0.013 0.000 0.207 357 K C 2.313 178.913 176.600 -0.001 0.000 1.049 357 K CA 1.837 58.122 56.287 -0.002 0.000 0.931 357 K CB -0.093 32.403 32.500 -0.006 0.000 0.714 357 K HN 0.345 nan 8.250 nan 0.000 0.440 358 S N 0.083 115.782 115.700 -0.001 0.000 2.442 358 S HA -0.118 4.345 4.470 -0.013 0.000 0.236 358 S C 1.424 176.025 174.600 0.001 0.000 1.007 358 S CA 1.047 59.246 58.200 -0.000 0.000 0.965 358 S CB -0.270 62.930 63.200 -0.000 0.000 0.773 358 S HN 0.353 nan 8.310 nan 0.000 0.504 359 N N 0.741 119.443 118.700 0.004 0.000 2.295 359 N HA 0.178 4.910 4.740 -0.013 0.000 0.221 359 N C 0.766 176.279 175.510 0.004 0.000 1.129 359 N CA 0.504 53.557 53.050 0.005 0.000 0.836 359 N CB -0.023 38.471 38.487 0.010 0.000 1.040 359 N HN 0.657 nan 8.380 nan 0.000 0.494 360 G N 0.391 109.193 108.800 0.003 0.000 2.198 360 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.260 360 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.260 360 G C 0.873 175.776 174.900 0.005 0.000 1.025 360 G CA 0.387 45.489 45.100 0.002 0.000 0.769 360 G HN 0.625 nan 8.290 nan 0.000 0.507 361 G N -1.239 107.565 108.800 0.007 0.000 2.184 361 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.264 361 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.264 361 G C 0.157 175.069 174.900 0.021 0.000 0.975 361 G CA 1.245 46.351 45.100 0.011 0.000 0.642 361 G HN 1.566 nan 8.290 nan 0.000 0.536 362 E N 0.048 120.260 120.200 0.020 0.000 2.167 362 E HA 0.607 4.949 4.350 -0.013 0.000 0.284 362 E C 0.001 176.628 176.600 0.045 0.000 1.016 362 E CA -0.852 55.564 56.400 0.027 0.000 0.817 362 E CB 0.760 30.464 29.700 0.008 0.000 1.080 362 E HN 0.345 nan 8.360 nan 0.000 0.397 363 L N 5.389 126.665 121.223 0.088 0.000 2.278 363 L HA 0.484 4.817 4.340 -0.013 0.000 0.287 363 L C -0.499 176.479 176.870 0.180 0.000 1.072 363 L CA 0.324 55.258 54.840 0.157 0.000 0.819 363 L CB 0.702 42.884 42.059 0.205 0.000 1.176 363 L HN 0.737 nan 8.230 nan 0.000 0.435 364 T N 1.491 116.120 114.554 0.124 0.000 2.865 364 T HA 0.345 4.688 4.350 -0.013 0.000 0.294 364 T C 1.091 175.837 174.700 0.077 0.000 1.119 364 T CA -0.916 61.138 62.100 -0.077 0.000 1.007 364 T CB 1.015 69.824 68.868 -0.099 0.000 1.225 364 T HN 0.419 nan 8.240 nan 0.000 0.515 365 M N 0.895 120.476 119.600 -0.032 0.000 2.106 365 M HA 0.001 4.473 4.480 -0.013 0.000 0.259 365 M C 2.502 178.841 176.300 0.064 0.000 1.068 365 M CA 2.362 57.726 55.300 0.108 0.000 1.100 365 M CB -1.839 30.788 32.600 0.045 0.000 1.351 365 M HN 0.987 nan 8.290 nan 0.000 0.404 366 G N -0.344 108.467 108.800 0.019 0.000 2.408 366 G HA2 -0.035 3.918 3.960 -0.013 0.000 0.217 366 G HA3 -0.035 3.918 3.960 -0.013 0.000 0.217 366 G C 1.679 176.595 174.900 0.026 0.000 1.150 366 G CA 1.128 46.238 45.100 0.018 0.000 0.776 366 G HN 0.548 nan 8.290 nan 0.000 0.542 367 A N 0.997 123.837 122.820 0.033 0.000 1.908 367 A HA -0.005 4.307 4.320 -0.013 0.000 0.218 367 A C 2.380 179.985 177.584 0.035 0.000 1.181 367 A CA 1.347 53.404 52.037 0.034 0.000 0.627 367 A CB -0.395 18.631 19.000 0.044 0.000 0.818 367 A HN 0.382 nan 8.150 nan 0.000 0.445 368 I N -0.298 120.304 120.570 0.054 0.000 2.264 368 I HA -0.223 3.939 4.170 -0.013 0.000 0.248 368 I C 2.197 178.322 176.117 0.013 0.000 1.111 368 I CA 1.175 62.491 61.300 0.026 0.000 1.382 368 I CB -0.402 37.618 38.000 0.033 0.000 1.060 368 I HN 0.267 nan 8.210 nan 0.000 0.418 369 E N 1.084 121.300 120.200 0.027 0.000 2.265 369 E HA -0.188 4.154 4.350 -0.013 0.000 0.196 369 E C 1.940 178.554 176.600 0.023 0.000 0.996 369 E CA 1.012 57.429 56.400 0.028 0.000 0.832 369 E CB -0.157 29.563 29.700 0.034 0.000 0.756 369 E HN 0.488 nan 8.360 nan 0.000 0.491 370 K N -0.275 120.136 120.400 0.017 0.000 2.432 370 K HA 0.127 4.439 4.320 -0.013 0.000 0.196 370 K C 0.716 177.320 176.600 0.006 0.000 1.038 370 K CA 0.173 56.467 56.287 0.012 0.000 0.986 370 K CB 0.109 32.615 32.500 0.009 0.000 0.782 370 K HN 0.071 nan 8.250 nan 0.000 0.485 371 M N 1.515 121.114 119.600 -0.001 0.000 3.422 371 M HA 0.061 4.534 4.480 -0.013 0.000 0.248 371 M C 0.330 176.624 176.300 -0.009 0.000 1.433 371 M CA 0.126 55.418 55.300 -0.013 0.000 1.592 371 M CB 0.361 32.945 32.600 -0.026 0.000 1.078 371 M HN 0.058 nan 8.290 nan 0.000 0.578 372 E N 0.859 121.062 120.200 0.005 0.000 2.058 372 E HA -0.222 4.121 4.350 -0.013 0.000 0.194 372 E C 1.781 178.395 176.600 0.023 0.000 0.997 372 E CA 1.168 57.584 56.400 0.025 0.000 0.801 372 E CB 0.053 29.771 29.700 0.030 0.000 0.746 372 E HN 0.553 nan 8.360 nan 0.000 0.450 373 L N 1.031 122.253 121.223 -0.002 0.000 2.093 373 L HA -0.127 4.206 4.340 -0.013 0.000 0.208 373 L C 2.230 179.089 176.870 -0.018 0.000 1.085 373 L CA 1.809 56.642 54.840 -0.011 0.000 0.755 373 L CB -0.607 41.428 42.059 -0.039 0.000 0.904 373 L HN 0.024 nan 8.230 nan 0.000 0.435 374 T N -0.285 114.246 114.554 -0.038 0.000 2.684 374 T HA -0.214 4.129 4.350 -0.013 0.000 0.267 374 T C 1.868 176.521 174.700 -0.079 0.000 1.036 374 T CA 1.817 63.885 62.100 -0.053 0.000 1.148 374 T CB -0.188 68.644 68.868 -0.061 0.000 0.863 374 T HN 0.350 nan 8.240 nan 0.000 0.436 375 K N 0.940 121.289 120.400 -0.085 0.000 2.063 375 K HA -0.084 4.228 4.320 -0.013 0.000 0.208 375 K C 2.770 179.283 176.600 -0.144 0.000 1.048 375 K CA 1.457 57.637 56.287 -0.179 0.000 0.928 375 K CB -0.323 32.128 32.500 -0.082 0.000 0.713 375 K HN 0.221 nan 8.250 nan 0.000 0.442 376 S N 0.614 116.356 115.700 0.070 0.000 2.368 376 S HA -0.088 4.374 4.470 -0.013 0.000 0.224 376 S C 2.047 176.758 174.600 0.185 0.000 1.029 376 S CA 0.830 59.184 58.200 0.257 0.000 0.988 376 S CB -0.113 63.217 63.200 0.217 0.000 0.838 376 S HN 0.074 nan 8.310 nan 0.000 0.462 377 V N 1.561 121.512 119.914 0.062 0.000 2.343 377 V HA -0.125 3.988 4.120 -0.013 0.000 0.247 377 V C 2.484 178.638 176.094 0.100 0.000 1.051 377 V CA 1.791 64.133 62.300 0.070 0.000 1.036 377 V CB -0.640 31.238 31.823 0.092 0.000 0.654 377 V HN 0.426 nan 8.190 nan 0.000 0.451 378 V N -1.172 118.734 119.914 -0.013 0.000 2.295 378 V HA -0.264 3.848 4.120 -0.013 0.000 0.246 378 V C 2.236 178.309 176.094 -0.034 0.000 1.049 378 V CA 2.022 64.276 62.300 -0.076 0.000 1.024 378 V CB -0.771 30.909 31.823 -0.240 0.000 0.648 378 V HN 0.511 nan 8.190 nan 0.000 0.447 379 Y N 0.515 120.793 120.300 -0.036 0.000 2.224 379 Y HA -0.181 4.361 4.550 -0.013 0.000 0.289 379 Y C 2.541 178.442 175.900 0.002 0.000 1.146 379 Y CA 1.590 59.596 58.100 -0.156 0.000 1.182 379 Y CB -0.572 37.574 38.460 -0.523 0.000 0.983 379 Y HN 0.325 nan 8.280 nan 0.000 0.524 380 E N -0.595 119.786 120.200 0.302 0.000 2.150 380 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 380 E C 2.129 178.883 176.600 0.257 0.000 0.985 380 E CA 1.258 57.773 56.400 0.192 0.000 0.814 380 E CB -0.485 29.043 29.700 -0.286 0.000 0.752 380 E HN 0.395 nan 8.360 nan 0.000 0.466 381 C N -0.030 119.483 119.300 0.356 0.000 2.429 381 C HA -0.053 4.399 4.460 -0.013 0.000 0.277 381 C C 2.535 177.693 174.990 0.280 0.000 1.262 381 C CA 0.639 59.911 59.018 0.424 0.000 1.733 381 C CB -1.071 26.835 27.740 0.276 0.000 2.010 381 C HN 0.444 nan 8.230 nan 0.000 0.483 382 L N 0.188 121.517 121.223 0.176 0.000 2.156 382 L HA -0.085 4.248 4.340 -0.013 0.000 0.208 382 L C 2.864 179.858 176.870 0.207 0.000 1.095 382 L CA 1.203 56.122 54.840 0.131 0.000 0.770 382 L CB -0.687 41.375 42.059 0.005 0.000 0.914 382 L HN 0.339 nan 8.230 nan 0.000 0.439 383 R N -0.076 120.548 120.500 0.207 0.000 2.062 383 R HA -0.171 4.161 4.340 -0.013 0.000 0.229 383 R C 2.394 178.758 176.300 0.107 0.000 1.128 383 R CA 1.491 57.672 56.100 0.134 0.000 0.960 383 R CB -0.305 30.050 30.300 0.092 0.000 0.855 383 R HN 0.210 nan 8.270 nan 0.000 0.432 384 F N 0.968 120.964 119.950 0.076 0.000 2.186 384 F HA -0.055 4.464 4.527 -0.013 0.000 0.299 384 F C 0.689 176.543 175.800 0.090 0.000 1.090 384 F CA 1.251 59.308 58.000 0.096 0.000 1.307 384 F CB 0.347 39.503 39.000 0.260 0.000 1.019 384 F HN 0.039 nan 8.300 nan 0.000 0.489 385 E N 0.610 120.977 120.200 0.278 0.000 3.117 385 E HA 0.251 4.593 4.350 -0.013 0.000 0.262 385 E C -2.597 174.087 176.600 0.141 0.000 1.202 385 E CA -2.472 54.041 56.400 0.188 0.000 0.853 385 E CB 0.633 30.511 29.700 0.297 0.000 1.426 385 E HN -0.053 nan 8.360 nan 0.000 0.387 386 P HA -0.030 nan 4.420 nan 0.000 0.261 386 P C -2.136 175.246 177.300 0.137 0.000 1.183 386 P CA -0.767 62.413 63.100 0.132 0.000 0.761 386 P CB 0.527 32.263 31.700 0.059 0.000 0.785 387 P HA -0.090 nan 4.420 nan 0.000 0.218 387 P C -0.045 177.351 177.300 0.160 0.000 1.149 387 P CA 1.248 64.437 63.100 0.148 0.000 0.817 387 P CB 0.266 32.048 31.700 0.136 0.000 0.785 388 V N 0.543 120.577 119.914 0.199 0.000 2.378 388 V HA 0.141 4.254 4.120 -0.013 0.000 0.288 388 V C 1.508 177.703 176.094 0.168 0.000 1.016 388 V CA -0.001 62.413 62.300 0.190 0.000 0.840 388 V CB 0.944 32.893 31.823 0.211 0.000 0.994 388 V HN 0.090 nan 8.190 nan 0.000 0.431 389 T N 1.177 115.827 114.554 0.161 0.000 3.067 389 T HA 0.223 4.566 4.350 -0.013 0.000 0.261 389 T C 0.718 175.506 174.700 0.146 0.000 1.110 389 T CA 0.666 62.812 62.100 0.077 0.000 1.113 389 T CB 0.279 69.203 68.868 0.092 0.000 0.917 389 T HN 0.764 nan 8.240 nan 0.000 0.499 390 A N 1.282 124.258 122.820 0.259 0.000 2.267 390 A HA 0.735 5.047 4.320 -0.013 0.000 0.315 390 A C -0.712 177.002 177.584 0.217 0.000 1.297 390 A CA -0.774 51.449 52.037 0.310 0.000 0.865 390 A CB 0.841 20.200 19.000 0.598 0.000 1.165 390 A HN 0.368 nan 8.150 nan 0.000 0.513 391 Q N 0.889 120.674 119.800 -0.024 0.000 2.337 391 Q HA 0.653 4.986 4.340 -0.013 0.000 0.266 391 Q C -1.581 174.310 176.000 -0.182 0.000 1.023 391 Q CA -0.047 55.769 55.803 0.021 0.000 0.829 391 Q CB 2.001 30.752 28.738 0.023 0.000 1.306 391 Q HN 0.725 nan 8.270 nan 0.000 0.449 392 Y N -0.375 119.940 120.300 0.025 0.000 2.562 392 Y HA 0.889 5.432 4.550 -0.012 0.000 0.343 392 Y C 0.493 176.386 175.900 -0.011 0.000 1.025 392 Y CA -1.029 57.092 58.100 0.035 0.000 1.082 392 Y CB 2.742 41.268 38.460 0.109 0.000 1.264 392 Y HN 0.659 nan 8.280 nan 0.000 0.478 393 G N 1.531 110.409 108.800 0.128 0.000 2.766 393 G HA2 0.471 4.424 3.960 -0.013 0.000 0.297 393 G HA3 0.471 4.424 3.960 -0.013 0.000 0.297 393 G C -2.200 172.733 174.900 0.054 0.000 1.431 393 G CA -1.024 44.111 45.100 0.059 0.000 1.042 393 G HN 0.539 nan 8.290 nan 0.000 0.542 394 R N 1.772 122.300 120.500 0.047 0.000 2.229 394 R HA 0.622 4.954 4.340 -0.013 0.000 0.328 394 R C 0.573 176.880 176.300 0.012 0.000 1.009 394 R CA -0.451 55.670 56.100 0.035 0.000 0.864 394 R CB 1.016 31.336 30.300 0.033 0.000 1.085 394 R HN 0.722 nan 8.270 nan 0.000 0.453 395 A N 4.272 127.096 122.820 0.007 0.000 2.548 395 A HA 0.027 4.339 4.320 -0.013 0.000 0.247 395 A C 0.485 178.070 177.584 0.002 0.000 1.067 395 A CA 0.278 52.314 52.037 -0.001 0.000 0.757 395 A CB 0.279 19.279 19.000 -0.001 0.000 0.996 395 A HN 0.962 nan 8.150 nan 0.000 0.504 396 K N 0.883 121.282 120.400 -0.002 0.000 2.365 396 K HA -0.000 4.312 4.320 -0.013 0.000 0.197 396 K C 0.448 177.048 176.600 0.000 0.000 1.042 396 K CA 1.306 57.593 56.287 -0.001 0.000 0.987 396 K CB 0.004 32.502 32.500 -0.003 0.000 0.779 396 K HN 0.874 nan 8.250 nan 0.000 0.484 397 K N -0.374 120.026 120.400 0.000 0.000 2.578 397 K HA 0.217 4.529 4.320 -0.013 0.000 0.287 397 K C -1.787 174.814 176.600 0.003 0.000 1.010 397 K CA -1.003 55.285 56.287 0.002 0.000 0.889 397 K CB 0.851 33.352 32.500 0.001 0.000 1.514 397 K HN -0.324 nan 8.250 nan 0.000 0.424 398 D N 1.354 121.757 120.400 0.005 0.000 2.458 398 D HA 0.214 4.846 4.640 -0.013 0.000 0.243 398 D C -0.318 175.986 176.300 0.006 0.000 1.146 398 D CA 0.358 54.363 54.000 0.008 0.000 0.877 398 D CB 0.394 41.199 40.800 0.008 0.000 1.176 398 D HN 0.351 nan 8.370 nan 0.000 0.461 399 L N 1.020 122.248 121.223 0.009 0.000 2.354 399 L HA 0.532 4.865 4.340 -0.013 0.000 0.264 399 L C -0.471 176.408 176.870 0.016 0.000 1.008 399 L CA -1.265 53.578 54.840 0.007 0.000 0.819 399 L CB 2.080 44.138 42.059 -0.002 0.000 1.339 399 L HN -0.019 nan 8.230 nan 0.000 0.420 400 V N 3.147 123.069 119.914 0.013 0.000 2.357 400 V HA 0.424 4.536 4.120 -0.013 0.000 0.284 400 V C -0.042 176.067 176.094 0.025 0.000 1.018 400 V CA -0.263 62.049 62.300 0.021 0.000 0.841 400 V CB 1.527 33.353 31.823 0.004 0.000 0.991 400 V HN 0.468 nan 8.190 nan 0.000 0.437 401 I N 4.388 124.995 120.570 0.061 0.000 2.312 401 I HA 0.375 4.537 4.170 -0.013 0.000 0.290 401 I C 0.367 176.546 176.117 0.103 0.000 1.008 401 I CA -0.322 61.015 61.300 0.061 0.000 1.226 401 I CB 1.305 39.336 38.000 0.052 0.000 1.371 401 I HN 0.600 nan 8.210 nan 0.000 0.468 402 E N 4.583 124.808 120.200 0.042 0.000 2.259 402 E HA 0.314 4.657 4.350 -0.013 0.000 0.281 402 E C -0.500 176.116 176.600 0.027 0.000 1.027 402 E CA -0.186 56.232 56.400 0.029 0.000 0.838 402 E CB 2.038 31.733 29.700 -0.010 0.000 1.066 402 E HN 0.531 nan 8.360 nan 0.000 0.401 403 S N 0.967 116.711 115.700 0.073 0.000 2.713 403 S HA 0.184 4.646 4.470 -0.013 0.000 0.296 403 S C 0.985 175.553 174.600 -0.053 0.000 1.114 403 S CA -0.538 57.673 58.200 0.018 0.000 0.997 403 S CB 0.591 63.936 63.200 0.241 0.000 1.249 403 S HN 0.590 nan 8.310 nan 0.000 0.534 404 H N 0.682 119.803 119.070 0.084 0.000 2.389 404 H HA 0.079 4.628 4.556 -0.013 0.000 0.299 404 H C 0.437 175.787 175.328 0.037 0.000 1.081 404 H CA 1.479 57.556 56.048 0.048 0.000 1.345 404 H CB 0.161 29.947 29.762 0.041 0.000 1.393 404 H HN 0.529 nan 8.280 nan 0.000 0.520 405 D N -0.898 119.600 120.400 0.163 0.000 2.500 405 D HA 0.373 5.006 4.640 -0.013 0.000 0.218 405 D C 0.275 176.582 176.300 0.012 0.000 1.140 405 D CA 0.215 54.267 54.000 0.086 0.000 0.830 405 D CB 1.365 42.222 40.800 0.095 0.000 1.055 405 D HN 0.197 nan 8.370 nan 0.000 0.512 406 A N 0.326 123.132 122.820 -0.024 0.000 2.609 406 A HA 0.772 5.084 4.320 -0.013 0.000 0.291 406 A C -1.518 175.882 177.584 -0.307 0.000 1.096 406 A CA -0.462 51.439 52.037 -0.228 0.000 0.684 406 A CB 1.583 20.340 19.000 -0.404 0.000 1.282 406 A HN 0.022 nan 8.150 nan 0.000 0.412 407 A N -0.016 122.541 122.820 -0.439 0.000 2.356 407 A HA 0.921 5.234 4.320 -0.013 0.000 0.323 407 A C -1.252 175.978 177.584 -0.590 0.000 1.119 407 A CA -0.401 51.441 52.037 -0.324 0.000 0.790 407 A CB 0.598 19.513 19.000 -0.142 0.000 1.273 407 A HN 0.936 nan 8.150 nan 0.000 0.452 408 F N 0.472 120.410 119.950 -0.020 0.000 2.565 408 F HA 0.468 4.988 4.527 -0.012 0.000 0.313 408 F C 0.313 176.101 175.800 -0.020 0.000 1.091 408 F CA -0.502 57.487 58.000 -0.018 0.000 0.915 408 F CB 2.491 41.478 39.000 -0.021 0.000 1.208 408 F HN 0.409 nan 8.300 nan 0.000 0.453 409 K N 2.773 123.263 120.400 0.149 0.000 2.185 409 K HA 0.688 5.001 4.320 -0.013 0.000 0.269 409 K C -0.981 175.668 176.600 0.082 0.000 0.987 409 K CA -0.839 55.497 56.287 0.083 0.000 0.865 409 K CB 2.124 34.649 32.500 0.042 0.000 1.090 409 K HN 0.507 nan 8.250 nan 0.000 0.450 410 V N -0.349 119.598 119.914 0.056 0.000 2.769 410 V HA 0.518 4.630 4.120 -0.013 0.000 0.312 410 V C -0.505 175.606 176.094 0.028 0.000 1.061 410 V CA -1.140 61.184 62.300 0.041 0.000 0.931 410 V CB 1.764 33.603 31.823 0.026 0.000 1.010 410 V HN 0.531 nan 8.190 nan 0.000 0.433 411 K N 2.406 122.822 120.400 0.027 0.000 2.118 411 K HA 0.665 4.978 4.320 -0.013 0.000 0.267 411 K C 0.412 177.022 176.600 0.016 0.000 0.991 411 K CA 0.063 56.362 56.287 0.021 0.000 0.916 411 K CB 1.851 34.364 32.500 0.022 0.000 1.041 411 K HN 1.178 nan 8.250 nan 0.000 0.455 412 A N 0.694 123.520 122.820 0.011 0.000 2.584 412 A HA 0.286 4.599 4.320 -0.013 0.000 0.239 412 A C 1.250 178.839 177.584 0.010 0.000 1.043 412 A CA 1.386 53.428 52.037 0.008 0.000 0.756 412 A CB -0.730 18.273 19.000 0.006 0.000 0.963 412 A HN 0.939 nan 8.150 nan 0.000 0.511 413 G N 1.371 110.177 108.800 0.009 0.000 2.234 413 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.235 413 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.235 413 G C 0.106 175.014 174.900 0.014 0.000 0.997 413 G CA 0.304 45.410 45.100 0.009 0.000 0.623 413 G HN 0.893 nan 8.290 nan 0.000 0.514 414 E N 0.404 120.615 120.200 0.019 0.000 2.384 414 E HA 0.382 4.724 4.350 -0.013 0.000 0.266 414 E C 0.312 176.933 176.600 0.035 0.000 1.012 414 E CA -0.193 56.224 56.400 0.028 0.000 0.901 414 E CB 0.752 30.473 29.700 0.034 0.000 0.967 414 E HN 0.286 nan 8.360 nan 0.000 0.435 415 M N 4.302 123.933 119.600 0.051 0.000 2.120 415 M HA 0.191 4.663 4.480 -0.013 0.000 0.354 415 M C -1.377 174.979 176.300 0.094 0.000 1.287 415 M CA 0.098 55.452 55.300 0.090 0.000 1.103 415 M CB 0.143 32.817 32.600 0.124 0.000 1.623 415 M HN 0.361 nan 8.290 nan 0.000 0.471 416 L N 5.853 127.112 121.223 0.061 0.000 2.325 416 L HA 0.500 4.833 4.340 -0.013 0.000 0.279 416 L C -1.085 175.769 176.870 -0.026 0.000 1.054 416 L CA -0.824 54.008 54.840 -0.013 0.000 0.804 416 L CB 1.045 43.045 42.059 -0.098 0.000 1.200 416 L HN 0.693 nan 8.230 nan 0.000 0.436 417 Y N 1.219 121.351 120.300 -0.280 0.000 2.457 417 Y HA 0.714 5.257 4.550 -0.012 0.000 0.343 417 Y C -0.377 175.251 175.900 -0.454 0.000 0.994 417 Y CA -0.785 57.011 58.100 -0.507 0.000 1.031 417 Y CB 2.203 40.360 38.460 -0.504 0.000 1.246 417 Y HN 0.503 nan 8.280 nan 0.000 0.449 418 G N 3.794 111.765 108.800 -1.381 0.000 2.566 418 G HA2 0.357 4.310 3.960 -0.013 0.000 0.311 418 G HA3 0.357 4.310 3.960 -0.013 0.000 0.311 418 G C -2.505 171.802 174.900 -0.989 0.000 1.322 418 G CA -0.726 43.758 45.100 -1.027 0.000 0.969 418 G HN 0.656 nan 8.290 nan 0.000 0.490 419 Y N 2.105 121.954 120.300 -0.752 0.000 2.594 419 Y HA 0.233 4.775 4.550 -0.013 0.000 0.342 419 Y C 1.647 177.462 175.900 -0.142 0.000 1.010 419 Y CA -0.464 57.375 58.100 -0.434 0.000 1.270 419 Y CB 1.272 39.330 38.460 -0.669 0.000 1.125 419 Y HN 0.707 nan 8.280 nan 0.000 0.513 420 Q N 5.432 125.037 119.800 -0.324 0.000 2.112 420 Q HA -0.147 4.185 4.340 -0.013 0.000 0.206 420 Q C -0.891 174.806 176.000 -0.505 0.000 0.987 420 Q CA 1.904 57.428 55.803 -0.466 0.000 0.858 420 Q CB -0.512 28.071 28.738 -0.257 0.000 0.905 420 Q HN 0.549 nan 8.270 nan 0.000 0.420 421 P HA -0.162 nan 4.420 nan 0.000 0.219 421 P C 0.760 177.919 177.300 -0.234 0.000 1.146 421 P CA 1.155 64.012 63.100 -0.406 0.000 0.808 421 P CB -0.038 31.387 31.700 -0.458 0.000 0.779 422 L N -1.927 119.198 121.223 -0.163 0.000 2.313 422 L HA 0.016 4.348 4.340 -0.013 0.000 0.214 422 L C 2.297 179.142 176.870 -0.042 0.000 1.119 422 L CA 0.814 55.655 54.840 0.002 0.000 0.809 422 L CB -0.702 41.445 42.059 0.146 0.000 0.933 422 L HN -0.037 nan 8.230 nan 0.000 0.449 423 A N 0.014 122.729 122.820 -0.176 0.000 1.930 423 A HA -0.128 4.184 4.320 -0.013 0.000 0.215 423 A C 2.345 179.897 177.584 -0.054 0.000 1.176 423 A CA 1.752 53.678 52.037 -0.185 0.000 0.632 423 A CB -0.583 18.054 19.000 -0.604 0.000 0.819 423 A HN 0.435 nan 8.150 nan 0.000 0.445 424 T N -3.377 111.125 114.554 -0.087 0.000 3.057 424 T HA 0.126 4.468 4.350 -0.013 0.000 0.254 424 T C 1.322 176.033 174.700 0.017 0.000 1.094 424 T CA 0.364 62.497 62.100 0.055 0.000 1.088 424 T CB -0.114 68.741 68.868 -0.022 0.000 0.934 424 T HN 0.393 nan 8.240 nan 0.000 0.497 425 R N 1.500 121.979 120.500 -0.034 0.000 2.609 425 R HA 0.226 4.559 4.340 -0.013 0.000 0.326 425 R C -0.399 175.941 176.300 0.067 0.000 1.090 425 R CA -0.349 55.730 56.100 -0.035 0.000 1.072 425 R CB 0.092 30.296 30.300 -0.161 0.000 1.330 425 R HN 0.298 nan 8.270 nan 0.000 0.572 426 D N 2.456 122.938 120.400 0.137 0.000 2.382 426 D HA 0.017 4.650 4.640 -0.013 0.000 0.259 426 D C -1.350 175.003 176.300 0.089 0.000 1.224 426 D CA -2.065 51.999 54.000 0.107 0.000 0.894 426 D CB 1.398 42.273 40.800 0.126 0.000 1.127 426 D HN 0.036 nan 8.370 nan 0.000 0.487 427 P HA -0.042 nan 4.420 nan 0.000 0.237 427 P C 0.483 177.744 177.300 -0.064 0.000 1.178 427 P CA 0.577 63.684 63.100 0.012 0.000 0.766 427 P CB 0.296 31.999 31.700 0.005 0.000 0.876 428 K N -0.787 119.521 120.400 -0.154 0.000 2.444 428 K HA 0.204 4.517 4.320 -0.013 0.000 0.193 428 K C 1.588 178.057 176.600 -0.219 0.000 1.024 428 K CA 0.333 56.452 56.287 -0.280 0.000 1.077 428 K CB 0.154 32.231 32.500 -0.704 0.000 0.833 428 K HN 0.238 nan 8.250 nan 0.000 0.517 429 I N -1.052 119.403 120.570 -0.191 0.000 3.673 429 I HA 0.090 4.253 4.170 -0.013 0.000 0.281 429 I C -0.117 175.699 176.117 -0.501 0.000 1.182 429 I CA 0.013 61.071 61.300 -0.404 0.000 1.391 429 I CB 0.587 38.269 38.000 -0.530 0.000 1.383 429 I HN -0.121 nan 8.210 nan 0.000 0.456 430 F N 2.423 122.312 119.950 -0.102 0.000 2.436 430 F HA 0.253 4.773 4.527 -0.013 0.000 0.340 430 F C 0.168 175.931 175.800 -0.062 0.000 1.113 430 F CA -1.460 56.497 58.000 -0.072 0.000 1.022 430 F CB 0.708 39.683 39.000 -0.041 0.000 1.128 430 F HN 0.025 nan 8.300 nan 0.000 0.466 431 D N 1.247 121.722 120.400 0.125 0.000 2.360 431 D HA 0.159 4.791 4.640 -0.013 0.000 0.242 431 D C 0.030 176.375 176.300 0.076 0.000 1.184 431 D CA -0.487 53.552 54.000 0.065 0.000 0.930 431 D CB 0.359 41.172 40.800 0.021 0.000 1.161 431 D HN 0.601 nan 8.370 nan 0.000 0.447 432 R N -0.210 120.317 120.500 0.046 0.000 3.301 432 R HA -0.198 4.134 4.340 -0.013 0.000 0.249 432 R C 1.038 177.379 176.300 0.068 0.000 0.964 432 R CA 0.501 56.627 56.100 0.044 0.000 0.653 432 R CB -1.870 28.441 30.300 0.019 0.000 1.043 432 R HN 0.572 nan 8.270 nan 0.000 0.454 433 A N 0.214 123.081 122.820 0.079 0.000 1.972 433 A HA -0.162 4.150 4.320 -0.013 0.000 0.219 433 A C 1.406 179.030 177.584 0.066 0.000 1.169 433 A CA 1.530 53.615 52.037 0.079 0.000 0.635 433 A CB 0.057 19.113 19.000 0.094 0.000 0.810 433 A HN 0.360 nan 8.150 nan 0.000 0.446 434 D N -0.565 119.898 120.400 0.106 0.000 2.342 434 D HA 0.117 4.749 4.640 -0.013 0.000 0.221 434 D C 0.190 176.732 176.300 0.404 0.000 1.101 434 D CA 0.115 54.218 54.000 0.171 0.000 0.837 434 D CB 0.245 41.109 40.800 0.108 0.000 0.938 434 D HN 0.682 nan 8.370 nan 0.000 0.508 435 E N 0.280 120.678 120.200 0.330 0.000 2.191 435 E HA 0.197 4.540 4.350 -0.013 0.000 0.274 435 E C -1.058 175.673 176.600 0.219 0.000 0.948 435 E CA -0.752 55.795 56.400 0.245 0.000 0.802 435 E CB 1.363 31.124 29.700 0.102 0.000 1.137 435 E HN -0.169 nan 8.360 nan 0.000 0.397 436 F N 5.111 124.942 119.950 -0.198 0.000 2.413 436 F HA 0.271 4.790 4.527 -0.013 0.000 0.359 436 F C -1.028 174.686 175.800 -0.143 0.000 1.122 436 F CA -0.392 57.413 58.000 -0.326 0.000 1.160 436 F CB 0.608 39.242 39.000 -0.610 0.000 1.146 436 F HN 0.136 nan 8.300 nan 0.000 0.514 437 V N 10.034 129.684 119.914 -0.439 0.000 2.275 437 V HA 0.191 4.303 4.120 -0.013 0.000 0.272 437 V C -1.660 174.176 176.094 -0.430 0.000 1.028 437 V CA -1.368 60.750 62.300 -0.303 0.000 0.810 437 V CB 1.113 32.812 31.823 -0.207 0.000 1.043 437 V HN 0.632 nan 8.190 nan 0.000 0.453 438 P HA -0.207 nan 4.420 nan 0.000 0.216 438 P C 1.268 178.489 177.300 -0.132 0.000 1.154 438 P CA 1.243 64.208 63.100 -0.225 0.000 0.865 438 P CB 0.268 31.944 31.700 -0.040 0.000 0.789 439 E N -0.472 119.660 120.200 -0.112 0.000 2.437 439 E HA -0.051 4.291 4.350 -0.013 0.000 0.189 439 E C 1.760 178.305 176.600 -0.092 0.000 1.054 439 E CA -0.016 56.346 56.400 -0.063 0.000 0.874 439 E CB -0.565 29.104 29.700 -0.052 0.000 1.011 439 E HN 0.210 nan 8.360 nan 0.000 0.474 440 R N 0.396 120.777 120.500 -0.199 0.000 2.117 440 R HA -0.117 4.216 4.340 -0.013 0.000 0.243 440 R C 0.642 176.682 176.300 -0.434 0.000 1.143 440 R CA 1.578 57.437 56.100 -0.401 0.000 0.968 440 R CB -0.146 29.735 30.300 -0.698 0.000 0.863 440 R HN 0.137 nan 8.270 nan 0.000 0.444 441 F N -0.067 119.912 119.950 0.048 0.000 2.641 441 F HA 0.227 4.747 4.527 -0.013 0.000 0.302 441 F C 0.036 175.885 175.800 0.082 0.000 1.098 441 F CA -0.473 57.578 58.000 0.085 0.000 1.318 441 F CB 0.679 39.764 39.000 0.141 0.000 1.035 441 F HN -0.258 nan 8.300 nan 0.000 0.551 442 V N 1.087 121.092 119.914 0.153 0.000 2.572 442 V HA 0.571 4.684 4.120 -0.013 0.000 0.291 442 V C 0.754 176.895 176.094 0.079 0.000 1.039 442 V CA 0.073 62.438 62.300 0.107 0.000 1.055 442 V CB 0.215 32.069 31.823 0.053 0.000 0.969 442 V HN 0.561 nan 8.190 nan 0.000 0.482 443 G N 3.910 112.759 108.800 0.081 0.000 2.712 443 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.683 443 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.683 443 G C 0.434 175.374 174.900 0.066 0.000 1.320 443 G CA 0.264 45.399 45.100 0.059 0.000 0.847 443 G HN 0.804 nan 8.290 nan 0.000 0.553 444 E N -0.468 119.761 120.200 0.048 0.000 2.058 444 E HA -0.172 4.171 4.350 -0.013 0.000 0.194 444 E C 2.095 178.724 176.600 0.049 0.000 0.997 444 E CA 1.710 58.138 56.400 0.046 0.000 0.801 444 E CB -0.071 29.648 29.700 0.032 0.000 0.746 444 E HN 0.492 nan 8.360 nan 0.000 0.450 445 E N -0.222 120.003 120.200 0.041 0.000 2.072 445 E HA -0.110 4.233 4.350 -0.013 0.000 0.191 445 E C 2.051 178.685 176.600 0.058 0.000 0.985 445 E CA 1.047 57.470 56.400 0.038 0.000 0.801 445 E CB -0.588 29.124 29.700 0.021 0.000 0.750 445 E HN 0.439 nan 8.360 nan 0.000 0.452 446 G N 1.307 110.145 108.800 0.064 0.000 2.440 446 G HA2 -0.284 3.668 3.960 -0.013 0.000 0.218 446 G HA3 -0.284 3.668 3.960 -0.013 0.000 0.218 446 G C 1.455 176.491 174.900 0.227 0.000 1.154 446 G CA 0.735 45.891 45.100 0.092 0.000 0.767 446 G HN 0.289 nan 8.290 nan 0.000 0.552 447 E N 0.297 120.606 120.200 0.182 0.000 2.204 447 E HA -0.084 4.258 4.350 -0.013 0.000 0.195 447 E C 2.462 179.128 176.600 0.110 0.000 0.990 447 E CA 0.683 57.177 56.400 0.157 0.000 0.821 447 E CB -0.031 29.729 29.700 0.101 0.000 0.750 447 E HN 0.419 nan 8.360 nan 0.000 0.477 448 K N 0.454 120.913 120.400 0.098 0.000 2.147 448 K HA -0.104 4.208 4.320 -0.013 0.000 0.205 448 K C 1.913 178.568 176.600 0.092 0.000 1.049 448 K CA 0.802 57.127 56.287 0.064 0.000 0.936 448 K CB -0.059 32.472 32.500 0.051 0.000 0.722 448 K HN 0.165 nan 8.250 nan 0.000 0.446 449 L N 1.020 122.364 121.223 0.202 0.000 2.551 449 L HA -0.083 4.249 4.340 -0.013 0.000 0.228 449 L C 1.852 178.953 176.870 0.385 0.000 1.153 449 L CA 0.337 55.373 54.840 0.326 0.000 0.851 449 L CB -0.368 41.947 42.059 0.427 0.000 0.959 449 L HN 0.170 nan 8.230 nan 0.000 0.451 450 L N 0.247 121.569 121.223 0.165 0.000 2.353 450 L HA -0.173 4.160 4.340 -0.013 0.000 0.220 450 L C 2.773 179.588 176.870 -0.091 0.000 1.133 450 L CA 0.915 55.686 54.840 -0.114 0.000 0.798 450 L CB -0.518 41.318 42.059 -0.371 0.000 0.922 450 L HN 0.426 nan 8.230 nan 0.000 0.445 451 R N -0.661 119.765 120.500 -0.123 0.000 2.241 451 R HA -0.167 4.166 4.340 -0.013 0.000 0.224 451 R C 0.989 177.119 176.300 -0.283 0.000 1.101 451 R CA 1.478 57.430 56.100 -0.247 0.000 0.995 451 R CB -0.637 29.456 30.300 -0.345 0.000 0.870 451 R HN 0.448 nan 8.270 nan 0.000 0.463 452 H N -0.205 118.925 119.070 0.100 0.000 2.549 452 H HA 0.287 4.836 4.556 -0.013 0.000 0.279 452 H C -0.566 174.941 175.328 0.297 0.000 1.018 452 H CA -0.442 55.703 56.048 0.160 0.000 1.175 452 H CB 0.997 30.752 29.762 -0.010 0.000 1.485 452 H HN -0.100 nan 8.280 nan 0.000 0.543 453 V N 2.223 122.297 119.914 0.267 0.000 2.383 453 V HA 0.087 4.199 4.120 -0.013 0.000 0.275 453 V C 0.523 176.677 176.094 0.101 0.000 1.036 453 V CA -0.005 62.411 62.300 0.195 0.000 0.889 453 V CB 1.334 33.184 31.823 0.045 0.000 0.985 453 V HN 0.464 nan 8.190 nan 0.000 0.459 454 L N 4.900 126.190 121.223 0.111 0.000 3.069 454 L HA 0.128 4.461 4.340 -0.013 0.000 0.271 454 L C 1.886 178.750 176.870 -0.010 0.000 1.201 454 L CA -0.132 54.729 54.840 0.036 0.000 1.015 454 L CB -0.006 42.130 42.059 0.128 0.000 1.371 454 L HN 0.880 nan 8.230 nan 0.000 0.574 455 W N 0.915 122.250 121.300 0.059 0.000 2.350 455 W HA -0.185 4.467 4.660 -0.013 0.000 0.289 455 W C 1.508 178.096 176.519 0.114 0.000 1.215 455 W CA 1.285 58.682 57.345 0.087 0.000 1.236 455 W CB -1.036 28.483 29.460 0.098 0.000 1.130 455 W HN 0.367 nan 8.180 nan 0.000 0.541 456 S N 0.836 115.801 115.700 -1.224 0.000 2.671 456 S HA 0.006 4.468 4.470 -0.013 0.000 0.220 456 S C 0.682 174.993 174.600 -0.482 0.000 0.951 456 S CA 0.448 57.876 58.200 -1.288 0.000 0.932 456 S CB -1.095 61.155 63.200 -1.582 0.000 0.777 456 S HN 0.380 nan 8.310 nan 0.000 0.508 457 N N 0.323 118.883 118.700 -0.234 0.000 2.758 457 N HA -0.087 4.645 4.740 -0.013 0.000 0.248 457 N C -0.104 175.051 175.510 -0.593 0.000 1.076 457 N CA 1.077 54.090 53.050 -0.062 0.000 0.696 457 N CB -1.328 37.225 38.487 0.110 0.000 0.979 457 N HN 0.991 nan 8.380 nan 0.000 0.550 458 G N -1.748 106.450 108.800 -1.004 0.000 2.356 458 G HA2 0.454 4.407 3.960 -0.013 0.000 0.294 458 G HA3 0.454 4.407 3.960 -0.013 0.000 0.294 458 G C -3.330 171.097 174.900 -0.787 0.000 1.423 458 G CA -0.751 43.469 45.100 -1.466 0.000 0.806 458 G HN 0.061 nan 8.290 nan 0.000 0.527 459 P HA 0.208 nan 4.420 nan 0.000 0.268 459 P C 0.434 177.602 177.300 -0.220 0.000 1.205 459 P CA -0.024 62.938 63.100 -0.229 0.000 0.771 459 P CB 1.264 32.880 31.700 -0.140 0.000 0.858 460 E N 1.869 121.972 120.200 -0.162 0.000 2.265 460 E HA -0.155 4.188 4.350 -0.013 0.000 0.196 460 E C 1.237 177.776 176.600 -0.101 0.000 0.996 460 E CA 1.803 58.129 56.400 -0.122 0.000 0.832 460 E CB -0.798 28.827 29.700 -0.125 0.000 0.756 460 E HN 0.492 nan 8.360 nan 0.000 0.491 461 T N -2.338 112.146 114.554 -0.116 0.000 3.118 461 T HA 0.060 4.402 4.350 -0.013 0.000 0.260 461 T C 0.628 175.287 174.700 -0.069 0.000 1.139 461 T CA 0.182 62.232 62.100 -0.084 0.000 1.085 461 T CB -0.027 68.788 68.868 -0.087 0.000 0.934 461 T HN 0.045 nan 8.240 nan 0.000 0.518 462 E N 1.063 121.207 120.200 -0.093 0.000 2.232 462 E HA 0.451 4.794 4.350 -0.013 0.000 0.265 462 E C -0.790 175.766 176.600 -0.074 0.000 1.001 462 E CA -0.736 55.614 56.400 -0.084 0.000 0.870 462 E CB 1.438 31.072 29.700 -0.109 0.000 1.175 462 E HN 0.107 nan 8.360 nan 0.000 0.407 463 T N 3.005 117.527 114.554 -0.054 0.000 2.824 463 T HA 0.329 4.671 4.350 -0.013 0.000 0.280 463 T C -2.399 172.289 174.700 -0.021 0.000 0.995 463 T CA -1.612 60.463 62.100 -0.042 0.000 1.009 463 T CB 1.202 70.040 68.868 -0.050 0.000 0.955 463 T HN 0.263 nan 8.240 nan 0.000 0.452 464 P HA 0.249 nan 4.420 nan 0.000 0.271 464 P C -0.303 177.113 177.300 0.193 0.000 1.216 464 P CA -0.165 63.008 63.100 0.123 0.000 0.776 464 P CB 0.511 32.359 31.700 0.246 0.000 0.881 465 T N -2.653 112.055 114.554 0.256 0.000 2.841 465 T HA 0.301 4.643 4.350 -0.013 0.000 0.296 465 T C 1.078 175.968 174.700 0.318 0.000 1.166 465 T CA -0.436 61.830 62.100 0.277 0.000 1.007 465 T CB 0.886 69.836 68.868 0.137 0.000 1.253 465 T HN 0.143 nan 8.240 nan 0.000 0.511 466 V N -1.077 119.011 119.914 0.290 0.000 2.913 466 V HA 0.238 4.350 4.120 -0.013 0.000 0.260 466 V C 2.069 178.332 176.094 0.282 0.000 1.098 466 V CA 1.829 64.256 62.300 0.211 0.000 1.121 466 V CB -1.429 30.480 31.823 0.143 0.000 0.714 466 V HN 1.069 nan 8.190 nan 0.000 0.487 467 G N 1.379 110.293 108.800 0.190 0.000 2.777 467 G HA2 0.087 4.040 3.960 -0.013 0.000 0.211 467 G HA3 0.087 4.040 3.960 -0.013 0.000 0.211 467 G C 0.506 175.459 174.900 0.088 0.000 1.149 467 G CA 0.440 45.612 45.100 0.120 0.000 0.785 467 G HN 0.783 nan 8.290 nan 0.000 0.536 468 N N -1.411 117.368 118.700 0.132 0.000 2.619 468 N HA 0.395 5.128 4.740 -0.013 0.000 0.294 468 N C 0.064 175.647 175.510 0.122 0.000 1.279 468 N CA -0.972 52.131 53.050 0.088 0.000 0.867 468 N CB 0.996 39.522 38.487 0.065 0.000 1.329 468 N HN -0.310 nan 8.380 nan 0.000 0.557 469 K N -0.582 119.870 120.400 0.086 0.000 2.514 469 K HA 0.143 4.456 4.320 -0.013 0.000 0.207 469 K C -0.284 176.370 176.600 0.091 0.000 1.035 469 K CA -0.171 56.183 56.287 0.112 0.000 1.113 469 K CB -0.023 32.526 32.500 0.082 0.000 0.846 469 K HN 0.673 nan 8.250 nan 0.000 0.491 470 Q N 0.672 120.498 119.800 0.044 0.000 2.392 470 Q HA 0.014 4.346 4.340 -0.013 0.000 0.262 470 Q C -0.286 175.726 176.000 0.020 0.000 1.003 470 Q CA -0.076 55.705 55.803 -0.036 0.000 0.888 470 Q CB 0.895 29.572 28.738 -0.101 0.000 1.260 470 Q HN 0.275 nan 8.270 nan 0.000 0.435 471 C N 3.834 123.117 119.300 -0.028 0.000 2.298 471 C HA 0.035 4.487 4.460 -0.013 0.000 0.395 471 C C 1.646 176.717 174.990 0.135 0.000 1.526 471 C CA 0.429 59.483 59.018 0.061 0.000 1.458 471 C CB -1.206 26.534 27.740 -0.001 0.000 2.506 471 C HN 0.921 nan 8.230 nan 0.000 0.604 472 A N 4.554 127.461 122.820 0.146 0.000 2.070 472 A HA 0.114 4.427 4.320 -0.013 0.000 0.220 472 A C 1.953 179.724 177.584 0.312 0.000 1.159 472 A CA 1.668 53.820 52.037 0.191 0.000 0.656 472 A CB -0.514 18.433 19.000 -0.087 0.000 0.800 472 A HN 1.425 nan 8.150 nan 0.000 0.453 473 G N -0.926 108.052 108.800 0.296 0.000 3.523 473 G HA2 0.174 4.126 3.960 -0.013 0.000 0.270 473 G HA3 0.174 4.126 3.960 -0.013 0.000 0.270 473 G C 1.028 176.227 174.900 0.498 0.000 1.134 473 G CA 0.478 45.806 45.100 0.380 0.000 0.825 473 G HN 0.535 nan 8.290 nan 0.000 0.534 474 K N 0.704 121.345 120.400 0.401 0.000 2.034 474 K HA -0.186 4.127 4.320 -0.013 0.000 0.214 474 K C 1.604 178.510 176.600 0.510 0.000 1.051 474 K CA 1.955 58.513 56.287 0.452 0.000 0.931 474 K CB -0.005 32.587 32.500 0.155 0.000 0.715 474 K HN 0.125 nan 8.250 nan 0.000 0.446 475 D N -0.368 120.245 120.400 0.355 0.000 2.178 475 D HA -0.133 4.499 4.640 -0.013 0.000 0.202 475 D C 1.675 178.159 176.300 0.307 0.000 0.974 475 D CA 0.739 54.912 54.000 0.289 0.000 0.841 475 D CB -0.201 40.721 40.800 0.204 0.000 0.953 475 D HN 0.234 nan 8.370 nan 0.000 0.478 476 F N 1.462 121.553 119.950 0.235 0.000 2.102 476 F HA -0.213 4.307 4.527 -0.012 0.000 0.298 476 F C 2.185 178.109 175.800 0.208 0.000 1.105 476 F CA 1.031 59.170 58.000 0.233 0.000 1.239 476 F CB -0.178 38.993 39.000 0.286 0.000 0.991 476 F HN -0.236 nan 8.300 nan 0.000 0.474 477 V N -0.339 119.812 119.914 0.394 0.000 2.295 477 V HA -0.305 3.807 4.120 -0.013 0.000 0.246 477 V C 2.375 178.441 176.094 -0.046 0.000 1.049 477 V CA 1.773 64.170 62.300 0.161 0.000 1.024 477 V CB -0.809 31.096 31.823 0.136 0.000 0.648 477 V HN 0.272 nan 8.190 nan 0.000 0.447 478 V N -0.278 119.657 119.914 0.037 0.000 2.407 478 V HA -0.240 3.873 4.120 -0.013 0.000 0.248 478 V C 2.359 178.364 176.094 -0.148 0.000 1.055 478 V CA 2.040 64.303 62.300 -0.061 0.000 1.049 478 V CB -0.591 31.278 31.823 0.077 0.000 0.662 478 V HN 0.519 nan 8.190 nan 0.000 0.455 479 L N 1.170 122.312 121.223 -0.136 0.000 1.989 479 L HA -0.136 4.197 4.340 -0.013 0.000 0.211 479 L C 2.558 179.167 176.870 -0.435 0.000 1.071 479 L CA 2.714 57.406 54.840 -0.247 0.000 0.749 479 L CB -0.723 41.221 42.059 -0.192 0.000 0.890 479 L HN 0.317 nan 8.230 nan 0.000 0.431 480 V N -2.246 117.367 119.914 -0.501 0.000 2.515 480 V HA -0.078 4.035 4.120 -0.013 0.000 0.250 480 V C 2.501 178.387 176.094 -0.348 0.000 1.058 480 V CA 1.372 63.321 62.300 -0.585 0.000 1.064 480 V CB -1.867 29.687 31.823 -0.448 0.000 0.675 480 V HN 0.472 nan 8.190 nan 0.000 0.461 481 A N 0.932 123.660 122.820 -0.153 0.000 1.902 481 A HA -0.156 4.157 4.320 -0.013 0.000 0.217 481 A C 2.421 179.868 177.584 -0.227 0.000 1.181 481 A CA 1.978 53.944 52.037 -0.117 0.000 0.623 481 A CB -0.560 18.390 19.000 -0.085 0.000 0.818 481 A HN 0.581 nan 8.150 nan 0.000 0.443 482 R N -0.506 119.823 120.500 -0.285 0.000 2.073 482 R HA -0.014 4.319 4.340 -0.013 0.000 0.234 482 R C 2.055 178.138 176.300 -0.363 0.000 1.134 482 R CA 1.449 57.379 56.100 -0.284 0.000 0.952 482 R CB -0.537 29.603 30.300 -0.268 0.000 0.850 482 R HN 0.499 nan 8.270 nan 0.000 0.433 483 L N -0.249 120.619 121.223 -0.591 0.000 2.079 483 L HA -0.202 4.130 4.340 -0.013 0.000 0.210 483 L C 2.324 178.849 176.870 -0.575 0.000 1.081 483 L CA 0.987 55.334 54.840 -0.822 0.000 0.752 483 L CB -0.446 40.666 42.059 -1.578 0.000 0.896 483 L HN 0.154 nan 8.230 nan 0.000 0.433 484 F N 0.494 120.036 119.950 -0.679 0.000 2.102 484 F HA -0.181 4.339 4.527 -0.012 0.000 0.298 484 F C 2.275 177.923 175.800 -0.252 0.000 1.105 484 F CA 1.500 59.285 58.000 -0.358 0.000 1.239 484 F CB -0.494 37.996 39.000 -0.850 0.000 0.991 484 F HN -0.255 nan 8.300 nan 0.000 0.474 485 V N 0.760 120.466 119.914 -0.347 0.000 2.343 485 V HA -0.302 3.811 4.120 -0.013 0.000 0.247 485 V C 2.529 178.531 176.094 -0.154 0.000 1.051 485 V CA 2.047 64.181 62.300 -0.276 0.000 1.036 485 V CB -0.669 31.109 31.823 -0.076 0.000 0.654 485 V HN 0.355 nan 8.190 nan 0.000 0.451 486 I N -0.307 120.172 120.570 -0.152 0.000 2.226 486 I HA -0.192 3.970 4.170 -0.013 0.000 0.245 486 I C 2.646 178.686 176.117 -0.129 0.000 1.100 486 I CA 1.337 62.574 61.300 -0.104 0.000 1.374 486 I CB -0.371 37.549 38.000 -0.134 0.000 1.057 486 I HN 0.290 nan 8.210 nan 0.000 0.413 487 E N 0.685 120.806 120.200 -0.132 0.000 2.106 487 E HA -0.156 4.186 4.350 -0.013 0.000 0.192 487 E C 2.262 178.623 176.600 -0.398 0.000 0.984 487 E CA 1.166 57.498 56.400 -0.114 0.000 0.806 487 E CB -0.219 29.580 29.700 0.165 0.000 0.750 487 E HN 0.536 nan 8.360 nan 0.000 0.458 488 I N -0.141 120.072 120.570 -0.597 0.000 2.142 488 I HA -0.261 3.901 4.170 -0.013 0.000 0.240 488 I C 1.912 177.576 176.117 -0.756 0.000 1.078 488 I CA 1.347 62.078 61.300 -0.948 0.000 1.343 488 I CB -0.260 37.001 38.000 -1.231 0.000 1.046 488 I HN -0.005 nan 8.210 nan 0.000 0.405 489 F N 0.627 120.425 119.950 -0.254 0.000 2.789 489 F HA 0.057 4.576 4.527 -0.012 0.000 0.300 489 F C 2.425 178.119 175.800 -0.177 0.000 1.132 489 F CA -0.005 57.894 58.000 -0.169 0.000 1.404 489 F CB -0.170 38.757 39.000 -0.121 0.000 1.114 489 F HN 0.027 nan 8.300 nan 0.000 0.584 490 R N 0.466 120.908 120.500 -0.097 0.000 2.189 490 R HA 0.012 4.345 4.340 -0.013 0.000 0.218 490 R C 1.777 177.941 176.300 -0.227 0.000 1.074 490 R CA 0.978 57.007 56.100 -0.119 0.000 0.991 490 R CB -0.309 29.931 30.300 -0.100 0.000 0.883 490 R HN 0.221 nan 8.270 nan 0.000 0.457 491 R N -0.696 119.545 120.500 -0.433 0.000 2.146 491 R HA 0.159 4.491 4.340 -0.013 0.000 0.206 491 R C -0.217 175.613 176.300 -0.784 0.000 1.049 491 R CA 0.545 56.207 56.100 -0.730 0.000 1.029 491 R CB 0.342 29.891 30.300 -1.252 0.000 0.949 491 R HN 0.105 nan 8.270 nan 0.000 0.471 492 Y N -0.146 120.012 120.300 -0.237 0.000 2.446 492 Y HA 0.199 4.742 4.550 -0.013 0.000 0.345 492 Y C 0.470 176.380 175.900 0.017 0.000 0.984 492 Y CA -1.336 56.667 58.100 -0.162 0.000 1.058 492 Y CB 1.427 39.717 38.460 -0.285 0.000 1.220 492 Y HN -0.170 nan 8.280 nan 0.000 0.455 493 D N 0.520 121.036 120.400 0.192 0.000 2.194 493 D HA 0.016 4.648 4.640 -0.013 0.000 0.204 493 D C 0.076 176.524 176.300 0.247 0.000 0.964 493 D CA 1.269 55.372 54.000 0.171 0.000 0.846 493 D CB 0.290 41.132 40.800 0.069 0.000 0.962 493 D HN 0.483 nan 8.370 nan 0.000 0.490 494 S N -1.263 114.574 115.700 0.229 0.000 2.627 494 S HA 0.578 5.041 4.470 -0.013 0.000 0.268 494 S C -1.258 173.456 174.600 0.189 0.000 1.130 494 S CA -1.198 57.156 58.200 0.256 0.000 0.819 494 S CB 1.093 64.256 63.200 -0.063 0.000 1.100 494 S HN 0.109 nan 8.310 nan 0.000 0.465 495 F N -1.035 119.051 119.950 0.227 0.000 2.686 495 F HA 0.906 5.426 4.527 -0.012 0.000 0.311 495 F C -1.851 174.149 175.800 0.334 0.000 1.128 495 F CA -0.836 57.230 58.000 0.110 0.000 0.946 495 F CB 0.776 39.747 39.000 -0.049 0.000 1.336 495 F HN 0.495 nan 8.300 nan 0.000 0.457 496 D N 1.979 122.687 120.400 0.512 0.000 2.457 496 D HA 0.703 5.336 4.640 -0.013 0.000 0.240 496 D C -0.574 175.962 176.300 0.394 0.000 1.041 496 D CA -0.152 54.077 54.000 0.381 0.000 0.861 496 D CB 2.601 43.549 40.800 0.246 0.000 1.394 496 D HN 0.852 nan 8.370 nan 0.000 0.473 497 I N -2.916 117.793 120.570 0.233 0.000 2.934 497 I HA 0.618 4.780 4.170 -0.013 0.000 0.306 497 I C -0.769 175.367 176.117 0.031 0.000 1.110 497 I CA -0.944 60.407 61.300 0.085 0.000 1.019 497 I CB 2.598 40.602 38.000 0.006 0.000 1.227 497 I HN 0.047 nan 8.210 nan 0.000 0.434 498 E N 2.754 122.947 120.200 -0.011 0.000 2.227 498 E HA 0.718 5.061 4.350 -0.013 0.000 0.268 498 E C -1.392 175.191 176.600 -0.027 0.000 0.907 498 E CA -1.031 55.365 56.400 -0.006 0.000 0.786 498 E CB 3.187 32.892 29.700 0.009 0.000 1.191 498 E HN 0.421 nan 8.360 nan 0.000 0.411 499 V N 1.227 121.133 119.914 -0.013 0.000 2.709 499 V HA 0.752 4.865 4.120 -0.013 0.000 0.308 499 V C 0.133 176.230 176.094 0.005 0.000 1.062 499 V CA -0.618 61.674 62.300 -0.012 0.000 0.901 499 V CB 1.963 33.778 31.823 -0.013 0.000 1.003 499 V HN 0.834 nan 8.190 nan 0.000 0.425 500 G N 1.510 110.317 108.800 0.012 0.000 2.949 500 G HA2 0.729 4.681 3.960 -0.013 0.000 0.285 500 G HA3 0.729 4.681 3.960 -0.013 0.000 0.285 500 G C -0.399 174.520 174.900 0.033 0.000 1.395 500 G CA -0.133 44.981 45.100 0.023 0.000 0.901 500 G HN 0.782 nan 8.290 nan 0.000 0.519 501 T N -2.141 112.436 114.554 0.039 0.000 2.899 501 T HA 0.646 4.989 4.350 -0.013 0.000 0.284 501 T C 0.091 174.822 174.700 0.051 0.000 1.004 501 T CA -0.336 61.794 62.100 0.049 0.000 1.043 501 T CB 1.594 70.494 68.868 0.053 0.000 1.013 501 T HN 0.862 nan 8.240 nan 0.000 0.518 502 S N 1.028 116.763 115.700 0.059 0.000 2.564 502 S HA 0.560 5.022 4.470 -0.013 0.000 0.274 502 S C -2.053 172.590 174.600 0.073 0.000 1.124 502 S CA -1.448 56.787 58.200 0.060 0.000 0.869 502 S CB 1.377 64.609 63.200 0.053 0.000 1.105 502 S HN 0.572 nan 8.310 nan 0.000 0.472 503 P HA 0.079 nan 4.420 nan 0.000 0.216 503 P C -0.503 176.859 177.300 0.103 0.000 1.150 503 P CA 1.078 64.236 63.100 0.095 0.000 0.837 503 P CB 0.096 31.852 31.700 0.092 0.000 0.786 504 L N -1.463 119.808 121.223 0.079 0.000 2.325 504 L HA 0.514 4.847 4.340 -0.013 0.000 0.281 504 L C 1.184 178.085 176.870 0.052 0.000 1.004 504 L CA -0.385 54.494 54.840 0.065 0.000 0.823 504 L CB 1.216 43.294 42.059 0.032 0.000 1.236 504 L HN 0.167 nan 8.230 nan 0.000 0.415 505 G N 3.382 112.222 108.800 0.068 0.000 2.531 505 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.274 505 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.274 505 G C -0.206 174.736 174.900 0.069 0.000 1.159 505 G CA -0.015 45.126 45.100 0.068 0.000 0.969 505 G HN 0.598 nan 8.290 nan 0.000 0.554 506 S N -1.152 114.587 115.700 0.064 0.000 2.570 506 S HA 0.692 5.154 4.470 -0.013 0.000 0.286 506 S C -0.252 174.381 174.600 0.055 0.000 1.099 506 S CA 0.446 58.680 58.200 0.056 0.000 0.913 506 S CB 1.899 65.128 63.200 0.047 0.000 1.085 506 S HN 1.399 nan 8.310 nan 0.000 0.480 507 S N 1.570 117.296 115.700 0.044 0.000 2.475 507 S HA 0.661 5.123 4.470 -0.013 0.000 0.281 507 S C -0.905 173.707 174.600 0.020 0.000 1.198 507 S CA -0.400 57.825 58.200 0.041 0.000 1.063 507 S CB 0.045 63.266 63.200 0.035 0.000 0.972 507 S HN 0.474 nan 8.310 nan 0.000 0.486 508 V N 6.067 125.994 119.914 0.022 0.000 2.638 508 V HA 0.522 4.634 4.120 -0.013 0.000 0.306 508 V C -0.786 175.258 176.094 -0.084 0.000 1.052 508 V CA -1.068 61.190 62.300 -0.071 0.000 0.885 508 V CB 2.148 33.863 31.823 -0.180 0.000 0.999 508 V HN 0.856 nan 8.190 nan 0.000 0.424 509 N N 2.736 121.366 118.700 -0.117 0.000 2.361 509 N HA 0.595 5.327 4.740 -0.013 0.000 0.302 509 N C -0.974 174.427 175.510 -0.182 0.000 1.074 509 N CA -0.408 52.596 53.050 -0.076 0.000 0.850 509 N CB 1.893 40.387 38.487 0.011 0.000 1.228 509 N HN 0.458 nan 8.380 nan 0.000 0.491 510 F N 0.492 120.464 119.950 0.036 0.000 2.410 510 F HA 0.135 4.654 4.527 -0.012 0.000 0.348 510 F C 1.812 177.630 175.800 0.029 0.000 1.106 510 F CA -0.227 57.779 58.000 0.010 0.000 1.163 510 F CB 0.993 39.957 39.000 -0.060 0.000 1.129 510 F HN 0.518 nan 8.300 nan 0.000 0.516 511 S N -0.177 115.661 115.700 0.230 0.000 2.512 511 S HA 0.197 4.659 4.470 -0.013 0.000 0.216 511 S C 0.166 174.847 174.600 0.134 0.000 1.006 511 S CA 0.248 58.538 58.200 0.149 0.000 0.915 511 S CB -0.023 63.242 63.200 0.110 0.000 0.824 511 S HN 0.546 nan 8.310 nan 0.000 0.497 512 S N 0.523 116.324 115.700 0.168 0.000 2.533 512 S HA 0.701 5.164 4.470 -0.013 0.000 0.271 512 S C -1.389 173.226 174.600 0.024 0.000 1.143 512 S CA -0.930 57.323 58.200 0.088 0.000 0.891 512 S CB 1.227 64.478 63.200 0.086 0.000 1.105 512 S HN 0.264 nan 8.310 nan 0.000 0.468 513 L N 2.580 123.729 121.223 -0.124 0.000 2.388 513 L HA 0.522 4.855 4.340 -0.013 0.000 0.267 513 L C -0.080 176.701 176.870 -0.148 0.000 0.995 513 L CA -0.564 54.040 54.840 -0.393 0.000 0.864 513 L CB 1.593 43.182 42.059 -0.783 0.000 1.216 513 L HN 0.657 nan 8.230 nan 0.000 0.430 514 R N 3.492 123.969 120.500 -0.038 0.000 2.248 514 R HA 0.260 4.593 4.340 -0.013 0.000 0.337 514 R C -0.256 176.144 176.300 0.166 0.000 1.106 514 R CA -0.686 55.443 56.100 0.049 0.000 0.959 514 R CB 0.663 30.960 30.300 -0.005 0.000 1.075 514 R HN 0.344 nan 8.270 nan 0.000 0.480 515 K N 1.817 122.320 120.400 0.172 0.000 2.414 515 K HA 0.097 4.409 4.320 -0.013 0.000 0.272 515 K C 0.594 177.211 176.600 0.028 0.000 0.993 515 K CA 0.013 56.374 56.287 0.122 0.000 0.964 515 K CB 0.889 33.425 32.500 0.061 0.000 0.925 515 K HN 0.563 nan 8.250 nan 0.000 0.487 516 A N 0.000 122.797 122.820 -0.039 0.000 2.254 516 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 516 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 516 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486