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 2anl_1_B DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANLMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSI DATA SEQUENCE GcSTKHLYDS SKSKSYEKDG TKVEITYGSG TVRGFFSKDL VTLGYLSLPY DATA SEQUENCE KFIEVTDTDD LEPLYTAAEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE QALFTFYLPV HDKHSGYLTI GGIEEKFYEG ELTYEKLNHD LFWQVDLDVN DATA SEQUENCE FGKTSMEKAN VIVDSGTSTI TAPTSFINKF FKDLNVIKVP FLPFYITTcN DATA SEQUENCE NKDMPTLEFK SANNTYTLEP EYYMEPLLDI DDTLcMLYIL PVDIDKNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESI GFAVAKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 E N 0.665 120.797 120.200 -0.114 0.000 2.492 2 E HA -0.195 4.155 4.350 0.000 0.000 0.204 2 E C -0.484 175.814 176.600 -0.504 0.000 1.073 2 E CA 0.690 56.942 56.400 -0.246 0.000 0.887 2 E CB -0.853 28.777 29.700 -0.117 0.000 0.813 2 E HN 0.426 nan 8.360 nan 0.000 0.562 3 N N 3.263 121.797 118.700 -0.278 0.000 1.960 3 N HA -0.130 4.610 4.740 0.000 0.000 0.295 3 N C -0.444 174.877 175.510 -0.314 0.000 1.364 3 N CA 0.915 53.831 53.050 -0.224 0.000 0.887 3 N CB -0.173 38.243 38.487 -0.118 0.000 1.226 3 N HN 0.284 nan 8.380 nan 0.000 0.492 4 D N 1.463 121.669 120.400 -0.323 0.000 2.455 4 D HA 0.100 4.740 4.640 0.000 0.000 0.241 4 D C -0.608 175.627 176.300 -0.109 0.000 1.138 4 D CA -0.051 53.797 54.000 -0.252 0.000 0.877 4 D CB 0.732 41.461 40.800 -0.119 0.000 1.187 4 D HN 0.065 nan 8.370 nan 0.000 0.451 5 V N 5.197 125.079 119.914 -0.053 0.000 2.417 5 V HA 0.354 4.474 4.120 0.000 0.000 0.291 5 V C 0.053 176.136 176.094 -0.019 0.000 1.024 5 V CA -0.902 61.374 62.300 -0.039 0.000 0.861 5 V CB 1.548 33.341 31.823 -0.050 0.000 0.985 5 V HN 0.388 nan 8.190 nan 0.000 0.436 6 I N 3.359 123.886 120.570 -0.072 0.000 2.406 6 I HA 0.472 4.643 4.170 0.000 0.000 0.290 6 I C 0.100 176.146 176.117 -0.118 0.000 0.999 6 I CA -0.511 60.708 61.300 -0.136 0.000 1.124 6 I CB 1.766 39.562 38.000 -0.340 0.000 1.289 6 I HN 0.751 nan 8.210 nan 0.000 0.441 7 E N 6.637 126.789 120.200 -0.081 0.000 2.167 7 E HA 0.424 4.774 4.350 0.000 0.000 0.284 7 E C -1.218 175.169 176.600 -0.355 0.000 1.016 7 E CA -0.576 55.757 56.400 -0.112 0.000 0.817 7 E CB 1.044 30.730 29.700 -0.025 0.000 1.080 7 E HN 0.496 nan 8.360 nan 0.000 0.397 8 L N 5.023 125.939 121.223 -0.511 0.000 2.265 8 L HA 0.322 4.663 4.340 0.000 0.000 0.288 8 L C -0.246 176.326 176.870 -0.497 0.000 1.058 8 L CA -0.411 54.104 54.840 -0.541 0.000 0.809 8 L CB 0.881 42.510 42.059 -0.715 0.000 1.179 8 L HN 0.466 nan 8.230 nan 0.000 0.429 9 D N 2.683 122.764 120.400 -0.532 0.000 2.308 9 D HA 0.183 4.823 4.640 0.000 0.000 0.242 9 D C -0.765 175.438 176.300 -0.162 0.000 1.059 9 D CA -0.346 53.414 54.000 -0.399 0.000 0.830 9 D CB 2.622 43.144 40.800 -0.464 0.000 1.161 9 D HN 0.472 nan 8.370 nan 0.000 0.494 10 D N 1.095 121.489 120.400 -0.009 0.000 2.388 10 D HA 0.431 5.071 4.640 0.000 0.000 0.254 10 D C -0.717 175.646 176.300 0.105 0.000 1.111 10 D CA -0.532 53.521 54.000 0.088 0.000 0.993 10 D CB 1.891 42.721 40.800 0.049 0.000 1.118 10 D HN 0.137 nan 8.370 nan 0.000 0.502 11 V N -1.550 118.397 119.914 0.055 0.000 3.012 11 V HA 0.556 4.676 4.120 0.000 0.000 0.307 11 V C 1.570 177.646 176.094 -0.030 0.000 1.166 11 V CA -0.468 61.873 62.300 0.069 0.000 0.974 11 V CB 0.444 32.346 31.823 0.132 0.000 1.040 11 V HN 0.754 nan 8.190 nan 0.000 0.428 12 A N 2.739 125.562 122.820 0.006 0.000 1.942 12 A HA -0.293 4.027 4.320 0.000 0.000 0.227 12 A C 1.420 178.910 177.584 -0.157 0.000 1.445 12 A CA 2.991 55.023 52.037 -0.009 0.000 0.704 12 A CB -1.484 17.541 19.000 0.041 0.000 0.841 12 A HN 1.010 nan 8.150 nan 0.000 0.495 13 N N -1.419 117.221 118.700 -0.100 0.000 2.097 13 N HA 0.172 4.913 4.740 0.000 0.000 0.235 13 N C -0.168 175.222 175.510 -0.200 0.000 1.252 13 N CA 0.693 53.679 53.050 -0.107 0.000 0.944 13 N CB -0.086 38.372 38.487 -0.047 0.000 1.005 13 N HN 0.261 nan 8.380 nan 0.000 0.399 14 L N 0.224 121.368 121.223 -0.131 0.000 2.980 14 L HA 0.413 4.753 4.340 0.000 0.000 0.314 14 L C -0.928 175.860 176.870 -0.137 0.000 1.303 14 L CA -0.045 54.712 54.840 -0.139 0.000 0.785 14 L CB -0.140 41.857 42.059 -0.103 0.000 1.190 14 L HN 0.466 nan 8.230 nan 0.000 0.567 15 M N 1.606 121.123 119.600 -0.137 0.000 2.530 15 M HA 0.714 5.194 4.480 0.000 0.000 0.307 15 M C -1.075 175.151 176.300 -0.123 0.000 1.161 15 M CA -0.639 54.509 55.300 -0.253 0.000 0.903 15 M CB 2.155 34.590 32.600 -0.276 0.000 1.711 15 M HN 0.116 nan 8.290 nan 0.000 0.451 16 F N 2.905 122.841 119.950 -0.024 0.000 2.522 16 F HA 0.833 5.360 4.527 0.000 0.000 0.324 16 F C -1.234 174.612 175.800 0.076 0.000 1.077 16 F CA -1.265 56.729 58.000 -0.011 0.000 0.944 16 F CB 0.370 39.309 39.000 -0.102 0.000 1.175 16 F HN 0.673 nan 8.300 nan 0.000 0.468 17 Y N 0.433 120.906 120.300 0.288 0.000 2.675 17 Y HA 1.013 5.563 4.550 0.000 0.000 0.328 17 Y C -0.427 175.637 175.900 0.273 0.000 1.092 17 Y CA -1.695 56.563 58.100 0.263 0.000 1.190 17 Y CB 1.563 40.123 38.460 0.166 0.000 1.350 17 Y HN 0.992 nan 8.280 nan 0.000 0.525 18 G N 0.281 109.299 108.800 0.363 0.000 2.660 18 G HA2 0.385 4.345 3.960 0.000 0.000 0.294 18 G HA3 0.385 4.345 3.960 0.000 0.000 0.294 18 G C -1.930 173.203 174.900 0.388 0.000 1.369 18 G CA -1.056 44.127 45.100 0.137 0.000 0.912 18 G HN 0.792 nan 8.290 nan 0.000 0.479 19 E N -0.689 119.644 120.200 0.220 0.000 2.390 19 E HA 0.509 4.859 4.350 0.000 0.000 0.261 19 E C 0.029 176.783 176.600 0.255 0.000 1.076 19 E CA -0.101 56.446 56.400 0.244 0.000 0.905 19 E CB 1.062 30.850 29.700 0.148 0.000 0.984 19 E HN 0.679 nan 8.360 nan 0.000 0.427 20 G N 2.694 111.613 108.800 0.198 0.000 2.684 20 G HA2 0.289 4.249 3.960 0.000 0.000 0.289 20 G HA3 0.289 4.249 3.960 0.000 0.000 0.289 20 G C -1.515 173.478 174.900 0.156 0.000 1.416 20 G CA -0.668 44.525 45.100 0.155 0.000 1.235 20 G HN 0.496 nan 8.290 nan 0.000 0.576 21 E N 0.350 120.620 120.200 0.117 0.000 2.212 21 E HA 0.629 4.980 4.350 0.000 0.000 0.268 21 E C -0.498 176.129 176.600 0.044 0.000 0.902 21 E CA -1.286 55.192 56.400 0.129 0.000 0.779 21 E CB 3.060 32.849 29.700 0.148 0.000 1.172 21 E HN 0.631 nan 8.360 nan 0.000 0.409 22 V N -0.774 119.183 119.914 0.071 0.000 2.444 22 V HA 0.890 5.010 4.120 0.000 0.000 0.294 22 V C 0.133 176.275 176.094 0.080 0.000 1.022 22 V CA 0.465 62.748 62.300 -0.029 0.000 0.850 22 V CB 0.411 32.080 31.823 -0.257 0.000 0.992 22 V HN 1.041 nan 8.190 nan 0.000 0.426 23 G N 3.903 112.702 108.800 -0.002 0.000 2.570 23 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 23 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 23 G C -0.304 174.509 174.900 -0.145 0.000 1.257 23 G CA 0.112 45.238 45.100 0.043 0.000 0.846 23 G HN 0.898 nan 8.290 nan 0.000 0.627 24 D N 0.195 120.579 120.400 -0.027 0.000 2.126 24 D HA -0.184 4.456 4.640 0.000 0.000 0.190 24 D C 2.320 178.703 176.300 0.138 0.000 1.001 24 D CA 2.448 56.460 54.000 0.020 0.000 0.841 24 D CB 0.057 40.912 40.800 0.092 0.000 0.949 24 D HN 0.623 nan 8.370 nan 0.000 0.446 25 N N -0.242 118.535 118.700 0.127 0.000 2.550 25 N HA -0.136 4.604 4.740 0.000 0.000 0.186 25 N C -0.527 175.140 175.510 0.261 0.000 1.110 25 N CA 0.577 53.732 53.050 0.176 0.000 0.912 25 N CB -0.506 38.039 38.487 0.098 0.000 0.968 25 N HN 0.253 nan 8.380 nan 0.000 0.448 26 H N -0.776 118.338 119.070 0.074 0.000 2.765 26 H HA -0.142 4.414 4.556 0.000 0.000 0.332 26 H C -0.864 174.494 175.328 0.050 0.000 1.180 26 H CA 0.658 56.746 56.048 0.066 0.000 1.142 26 H CB -2.354 27.432 29.762 0.041 0.000 1.576 26 H HN 0.479 nan 8.280 nan 0.000 0.420 27 Q N 1.703 121.589 119.800 0.143 0.000 2.313 27 Q HA 0.186 4.527 4.340 0.000 0.000 0.266 27 Q C 0.293 176.300 176.000 0.013 0.000 0.989 27 Q CA 0.019 55.862 55.803 0.066 0.000 0.890 27 Q CB 0.983 29.812 28.738 0.152 0.000 1.200 27 Q HN 0.358 nan 8.270 nan 0.000 0.396 28 K N 2.342 122.619 120.400 -0.206 0.000 2.143 28 K HA 0.474 4.794 4.320 0.000 0.000 0.272 28 K C -0.933 175.276 176.600 -0.652 0.000 1.001 28 K CA -0.147 55.991 56.287 -0.247 0.000 0.915 28 K CB 0.847 33.233 32.500 -0.190 0.000 1.047 28 K HN 0.353 nan 8.250 nan 0.000 0.458 29 F N 1.338 121.198 119.950 -0.151 0.000 2.596 29 F HA 0.313 4.840 4.527 0.000 0.000 0.311 29 F C -0.316 175.442 175.800 -0.070 0.000 1.116 29 F CA -0.761 57.137 58.000 -0.170 0.000 0.957 29 F CB 1.641 40.571 39.000 -0.118 0.000 1.250 29 F HN 0.250 nan 8.300 nan 0.000 0.444 30 M N 5.047 124.725 119.600 0.131 0.000 2.105 30 M HA 0.396 4.876 4.480 0.000 0.000 0.350 30 M C -0.350 176.084 176.300 0.223 0.000 1.308 30 M CA 0.166 55.586 55.300 0.200 0.000 1.108 30 M CB 0.439 32.988 32.600 -0.086 0.000 1.622 30 M HN 0.510 nan 8.290 nan 0.000 0.468 31 L N 3.489 124.855 121.223 0.239 0.000 2.793 31 L HA 0.687 5.027 4.340 0.000 0.000 0.188 31 L C -0.196 176.721 176.870 0.078 0.000 1.949 31 L CA -1.040 53.810 54.840 0.016 0.000 2.556 31 L CB 0.685 42.570 42.059 -0.290 0.000 2.898 31 L HN 0.556 nan 8.230 nan 0.000 0.621 32 I N -0.033 120.475 120.570 -0.103 0.000 2.740 32 I HA 0.139 4.309 4.170 0.000 0.000 0.281 32 I C -1.606 174.483 176.117 -0.047 0.000 1.427 32 I CA -0.270 61.024 61.300 -0.010 0.000 1.110 32 I CB 2.076 39.890 38.000 -0.310 0.000 1.416 32 I HN 0.139 nan 8.210 nan 0.000 0.429 33 F N 4.493 124.498 119.950 0.092 0.000 2.424 33 F HA 0.413 4.940 4.527 0.000 0.000 0.356 33 F C 0.364 176.213 175.800 0.083 0.000 1.110 33 F CA -0.461 57.593 58.000 0.091 0.000 1.161 33 F CB 0.564 39.652 39.000 0.147 0.000 1.115 33 F HN 0.303 nan 8.300 nan 0.000 0.507 34 D N 1.234 121.683 120.400 0.082 0.000 2.696 34 D HA 0.193 4.833 4.640 0.000 0.000 0.251 34 D C 0.381 176.697 176.300 0.026 0.000 1.188 34 D CA -0.567 53.441 54.000 0.014 0.000 0.876 34 D CB 1.403 42.203 40.800 -0.001 0.000 1.334 34 D HN 0.492 nan 8.370 nan 0.000 0.540 35 T N 0.315 114.866 114.554 -0.005 0.000 3.235 35 T HA 0.303 4.653 4.350 0.000 0.000 0.251 35 T C 1.289 176.182 174.700 0.322 0.000 1.060 35 T CA 0.240 62.417 62.100 0.128 0.000 0.949 35 T CB 0.291 69.112 68.868 -0.078 0.000 1.020 35 T HN 0.326 nan 8.240 nan 0.000 0.564 36 G N 1.251 110.200 108.800 0.249 0.000 2.724 36 G HA2 0.300 4.260 3.960 0.000 0.000 0.205 36 G HA3 0.300 4.260 3.960 0.000 0.000 0.205 36 G C 0.665 175.719 174.900 0.257 0.000 1.112 36 G CA 0.275 45.582 45.100 0.345 0.000 0.793 36 G HN 0.693 nan 8.290 nan 0.000 0.526 37 S N -1.030 114.805 115.700 0.225 0.000 2.747 37 S HA 0.724 5.194 4.470 0.000 0.000 0.300 37 S C 0.084 174.771 174.600 0.145 0.000 1.121 37 S CA 0.082 58.399 58.200 0.194 0.000 0.995 37 S CB 2.147 65.578 63.200 0.384 0.000 1.113 37 S HN 0.785 nan 8.310 nan 0.000 0.547 38 A N 0.935 123.826 122.820 0.118 0.000 2.568 38 A HA 0.536 4.856 4.320 0.000 0.000 0.287 38 A C -0.314 177.361 177.584 0.151 0.000 0.967 38 A CA -0.623 51.489 52.037 0.126 0.000 1.004 38 A CB -0.761 18.295 19.000 0.094 0.000 1.233 38 A HN 0.706 nan 8.150 nan 0.000 0.513 39 N N -1.081 117.729 118.700 0.184 0.000 2.890 39 N HA 0.813 5.554 4.740 0.000 0.000 0.317 39 N C -1.231 174.415 175.510 0.227 0.000 1.355 39 N CA -0.512 52.674 53.050 0.228 0.000 0.803 39 N CB 1.407 40.035 38.487 0.236 0.000 1.465 39 N HN 0.235 nan 8.380 nan 0.000 0.591 40 L N 0.538 121.920 121.223 0.265 0.000 2.455 40 L HA 0.721 5.061 4.340 0.000 0.000 0.264 40 L C -1.983 175.054 176.870 0.279 0.000 0.968 40 L CA -0.442 54.497 54.840 0.165 0.000 0.827 40 L CB 1.201 43.343 42.059 0.137 0.000 1.317 40 L HN 0.687 nan 8.230 nan 0.000 0.407 41 W N 4.953 126.252 121.300 -0.003 0.000 3.213 41 W HA 0.758 5.418 4.660 0.000 0.000 0.318 41 W C -2.071 174.343 176.519 -0.176 0.000 1.248 41 W CA -0.933 56.386 57.345 -0.043 0.000 1.187 41 W CB 1.067 30.514 29.460 -0.021 0.000 1.403 41 W HN 0.690 nan 8.180 nan 0.000 0.556 42 V N -0.358 119.605 119.914 0.081 0.000 2.733 42 V HA 0.566 4.686 4.120 0.000 0.000 0.306 42 V C -2.635 173.523 176.094 0.106 0.000 1.084 42 V CA -2.672 59.474 62.300 -0.257 0.000 0.905 42 V CB 1.978 33.254 31.823 -0.911 0.000 1.010 42 V HN 0.351 nan 8.190 nan 0.000 0.424 43 P HA 0.118 nan 4.420 nan 0.000 0.264 43 P C 0.189 177.627 177.300 0.230 0.000 1.229 43 P CA 0.741 64.015 63.100 0.289 0.000 0.780 43 P CB 1.028 32.965 31.700 0.394 0.000 0.808 44 S N 3.141 118.950 115.700 0.181 0.000 2.592 44 S HA 0.087 4.557 4.470 0.000 0.000 0.271 44 S C 1.495 176.222 174.600 0.211 0.000 1.326 44 S CA -0.514 57.825 58.200 0.232 0.000 1.024 44 S CB 0.468 63.775 63.200 0.178 0.000 0.921 44 S HN 0.407 nan 8.310 nan 0.000 0.527 45 K N 2.001 122.524 120.400 0.204 0.000 2.103 45 K HA -0.042 4.278 4.320 0.000 0.000 0.207 45 K C 0.777 177.453 176.600 0.126 0.000 1.048 45 K CA 1.246 57.617 56.287 0.141 0.000 0.930 45 K CB -0.169 32.381 32.500 0.084 0.000 0.716 45 K HN 0.563 nan 8.250 nan 0.000 0.444 46 K N 0.576 121.070 120.400 0.156 0.000 3.077 46 K HA -0.016 4.304 4.320 0.000 0.000 0.269 46 K C -0.151 176.534 176.600 0.142 0.000 0.973 46 K CA -0.253 56.127 56.287 0.154 0.000 1.162 46 K CB -0.355 32.275 32.500 0.217 0.000 1.079 46 K HN 0.126 nan 8.250 nan 0.000 0.456 47 c N 0.116 118.787 118.600 0.118 0.000 2.614 47 c HA 0.440 5.010 4.570 0.000 0.000 0.320 47 c C 0.151 174.286 174.090 0.075 0.000 1.200 47 c CA -0.616 55.770 56.329 0.094 0.000 1.700 47 c CB 0.887 43.455 42.510 0.096 0.000 2.275 47 c HN 0.550 nan 8.230 nan 0.000 0.492 48 N N 0.969 119.703 118.700 0.058 0.000 2.011 48 N HA 0.068 4.808 4.740 0.000 0.000 0.228 48 N C -0.211 175.323 175.510 0.041 0.000 1.378 48 N CA -0.090 52.988 53.050 0.047 0.000 0.852 48 N CB 0.255 38.765 38.487 0.038 0.000 1.111 48 N HN 0.659 nan 8.380 nan 0.000 0.497 49 S N 2.501 118.225 115.700 0.039 0.000 2.810 49 S HA -0.058 4.413 4.470 0.000 0.000 0.329 49 S C 2.203 176.835 174.600 0.053 0.000 1.231 49 S CA -0.073 58.150 58.200 0.038 0.000 1.042 49 S CB -0.008 63.211 63.200 0.031 0.000 0.756 49 S HN 0.316 nan 8.310 nan 0.000 0.504 50 I N 2.239 122.834 120.570 0.042 0.000 2.203 50 I HA -0.331 3.839 4.170 0.000 0.000 0.237 50 I C 2.371 178.525 176.117 0.061 0.000 0.993 50 I CA 1.985 63.309 61.300 0.040 0.000 1.277 50 I CB -1.832 36.188 38.000 0.033 0.000 0.984 50 I HN 0.675 nan 8.210 nan 0.000 0.402 51 G N 0.639 109.502 108.800 0.105 0.000 2.703 51 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 51 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 51 G C 1.549 176.542 174.900 0.155 0.000 1.183 51 G CA 1.834 47.050 45.100 0.194 0.000 0.775 51 G HN 0.672 nan 8.290 nan 0.000 0.615 52 c N 0.782 119.498 118.600 0.193 0.000 2.411 52 c HA -0.025 4.545 4.570 0.000 0.000 0.279 52 c C 3.275 177.407 174.090 0.070 0.000 1.288 52 c CA 0.991 57.420 56.329 0.168 0.000 1.764 52 c CB -1.192 41.406 42.510 0.146 0.000 1.974 52 c HN 0.527 nan 8.230 nan 0.000 0.498 53 S N 1.366 117.091 115.700 0.041 0.000 2.427 53 S HA -0.290 4.180 4.470 0.000 0.000 0.261 53 S C 1.590 176.172 174.600 -0.031 0.000 1.091 53 S CA 2.570 60.773 58.200 0.005 0.000 1.251 53 S CB -1.095 62.105 63.200 -0.000 0.000 1.160 53 S HN 0.877 nan 8.310 nan 0.000 0.436 54 T N -0.539 113.981 114.554 -0.056 0.000 3.366 54 T HA 0.480 4.830 4.350 0.000 0.000 0.249 54 T C -0.140 174.472 174.700 -0.146 0.000 1.028 54 T CA -0.125 61.914 62.100 -0.102 0.000 0.938 54 T CB -0.155 68.650 68.868 -0.106 0.000 1.046 54 T HN 0.143 nan 8.240 nan 0.000 0.587 55 K N 0.733 121.068 120.400 -0.109 0.000 2.375 55 K HA 0.336 4.656 4.320 0.000 0.000 0.249 55 K C -0.602 175.971 176.600 -0.044 0.000 0.942 55 K CA -0.854 55.376 56.287 -0.096 0.000 0.806 55 K CB 1.027 33.505 32.500 -0.038 0.000 1.227 55 K HN 0.249 nan 8.250 nan 0.000 0.430 56 H N 3.383 122.482 119.070 0.047 0.000 3.046 56 H HA 0.076 4.632 4.556 0.000 0.000 0.303 56 H C -0.358 175.181 175.328 0.352 0.000 1.002 56 H CA 0.624 56.704 56.048 0.053 0.000 1.460 56 H CB 0.212 29.875 29.762 -0.165 0.000 1.493 56 H HN 0.255 nan 8.280 nan 0.000 0.559 57 L N 4.062 125.509 121.223 0.373 0.000 2.334 57 L HA 0.245 4.585 4.340 0.000 0.000 0.273 57 L C -0.234 176.975 176.870 0.565 0.000 1.013 57 L CA -1.047 54.054 54.840 0.436 0.000 0.816 57 L CB 1.416 43.614 42.059 0.231 0.000 1.278 57 L HN 0.527 nan 8.230 nan 0.000 0.431 58 Y N 2.225 122.778 120.300 0.421 0.000 2.313 58 Y HA 0.384 4.934 4.550 0.000 0.000 0.332 58 Y C -0.635 175.366 175.900 0.168 0.000 1.071 58 Y CA -0.277 58.024 58.100 0.335 0.000 1.169 58 Y CB 1.167 39.691 38.460 0.106 0.000 1.192 58 Y HN 0.532 nan 8.280 nan 0.000 0.487 59 D N 2.941 122.961 120.400 -0.633 0.000 2.787 59 D HA 0.276 4.916 4.640 0.000 0.000 0.246 59 D C -0.588 175.259 176.300 -0.754 0.000 1.150 59 D CA -0.522 53.161 54.000 -0.528 0.000 0.864 59 D CB 2.231 42.920 40.800 -0.184 0.000 1.481 59 D HN 0.600 nan 8.370 nan 0.000 0.509 60 S N 1.717 117.104 115.700 -0.521 0.000 2.506 60 S HA -0.040 4.430 4.470 0.000 0.000 0.230 60 S C 1.979 176.539 174.600 -0.067 0.000 1.066 60 S CA 0.653 58.554 58.200 -0.498 0.000 0.940 60 S CB -0.490 62.342 63.200 -0.614 0.000 0.818 60 S HN 0.622 nan 8.310 nan 0.000 0.518 61 S N 3.846 119.573 115.700 0.045 0.000 2.407 61 S HA -0.315 4.155 4.470 0.000 0.000 0.244 61 S C 1.738 176.384 174.600 0.075 0.000 1.077 61 S CA 1.492 59.757 58.200 0.109 0.000 1.159 61 S CB -0.830 62.407 63.200 0.062 0.000 1.045 61 S HN 0.268 nan 8.310 nan 0.000 0.438 62 K N 2.024 122.423 120.400 -0.001 0.000 2.242 62 K HA 0.040 4.360 4.320 0.000 0.000 0.206 62 K C 1.489 178.119 176.600 0.049 0.000 1.045 62 K CA 1.211 57.503 56.287 0.008 0.000 0.930 62 K CB -1.222 31.258 32.500 -0.034 0.000 0.726 62 K HN 0.600 nan 8.250 nan 0.000 0.462 63 S N 0.959 116.705 115.700 0.077 0.000 2.722 63 S HA 0.412 4.882 4.470 0.000 0.000 0.292 63 S C -0.571 174.135 174.600 0.176 0.000 1.135 63 S CA -0.831 57.448 58.200 0.132 0.000 1.003 63 S CB 1.020 64.322 63.200 0.170 0.000 1.067 63 S HN 0.266 nan 8.310 nan 0.000 0.546 64 K N 0.975 121.469 120.400 0.156 0.000 2.895 64 K HA 0.502 4.822 4.320 0.000 0.000 0.191 64 K C -0.443 176.238 176.600 0.135 0.000 1.117 64 K CA -0.626 55.748 56.287 0.145 0.000 0.988 64 K CB 0.551 33.110 32.500 0.099 0.000 1.181 64 K HN 0.415 nan 8.250 nan 0.000 0.598 65 S N 0.957 116.767 115.700 0.183 0.000 2.184 65 S HA -0.051 4.419 4.470 0.000 0.000 0.253 65 S C -0.584 174.161 174.600 0.242 0.000 0.950 65 S CA -0.346 57.950 58.200 0.162 0.000 1.541 65 S CB -0.163 63.121 63.200 0.139 0.000 1.172 65 S HN 0.552 nan 8.310 nan 0.000 0.577 66 Y N 4.531 124.925 120.300 0.156 0.000 2.759 66 Y HA 0.054 4.605 4.550 0.000 0.000 0.397 66 Y C 0.225 176.199 175.900 0.123 0.000 1.338 66 Y CA 0.495 58.706 58.100 0.183 0.000 1.731 66 Y CB -0.696 37.888 38.460 0.205 0.000 1.189 66 Y HN 0.415 nan 8.280 nan 0.000 0.495 67 E N 5.906 126.188 120.200 0.136 0.000 2.249 67 E HA 0.218 4.568 4.350 0.000 0.000 0.280 67 E C -0.705 175.767 176.600 -0.212 0.000 1.016 67 E CA -0.852 55.482 56.400 -0.109 0.000 0.830 67 E CB 0.810 30.511 29.700 0.002 0.000 1.081 67 E HN 0.635 nan 8.360 nan 0.000 0.395 68 K N 3.066 123.257 120.400 -0.347 0.000 2.144 68 K HA 0.052 4.372 4.320 0.000 0.000 0.270 68 K C -0.411 176.192 176.600 0.006 0.000 1.005 68 K CA -0.187 55.999 56.287 -0.168 0.000 0.932 68 K CB 1.064 33.440 32.500 -0.206 0.000 1.021 68 K HN 0.532 nan 8.250 nan 0.000 0.462 69 D N 1.223 121.692 120.400 0.115 0.000 2.957 69 D HA 0.141 4.781 4.640 0.000 0.000 0.175 69 D C 0.854 177.247 176.300 0.155 0.000 1.502 69 D CA 1.278 55.343 54.000 0.109 0.000 1.524 69 D CB -0.021 40.848 40.800 0.116 0.000 1.300 69 D HN 0.752 nan 8.370 nan 0.000 0.241 70 G N 0.466 109.437 108.800 0.285 0.000 2.245 70 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 70 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 70 G C 0.579 175.580 174.900 0.168 0.000 0.985 70 G CA 0.980 46.216 45.100 0.228 0.000 0.625 70 G HN 0.540 nan 8.290 nan 0.000 0.536 71 T N 2.032 116.701 114.554 0.193 0.000 2.849 71 T HA 0.338 4.688 4.350 0.000 0.000 0.289 71 T C 0.764 175.587 174.700 0.204 0.000 1.010 71 T CA 0.877 63.084 62.100 0.179 0.000 1.161 71 T CB 0.188 69.188 68.868 0.219 0.000 0.989 71 T HN 0.459 nan 8.240 nan 0.000 0.523 72 K N 2.480 122.949 120.400 0.115 0.000 2.185 72 K HA 0.730 5.050 4.320 0.000 0.000 0.271 72 K C -0.437 176.181 176.600 0.029 0.000 1.013 72 K CA -0.546 55.793 56.287 0.086 0.000 0.943 72 K CB 1.370 33.889 32.500 0.032 0.000 0.998 72 K HN 0.313 nan 8.250 nan 0.000 0.468 73 V N 0.724 120.604 119.914 -0.058 0.000 3.234 73 V HA 0.305 4.425 4.120 0.000 0.000 0.280 73 V C -1.911 174.069 176.094 -0.190 0.000 1.580 73 V CA -0.747 61.472 62.300 -0.134 0.000 1.032 73 V CB 2.326 34.005 31.823 -0.241 0.000 1.203 73 V HN 0.976 nan 8.190 nan 0.000 0.459 74 E N 3.825 123.927 120.200 -0.162 0.000 2.408 74 E HA 0.795 5.145 4.350 0.000 0.000 0.275 74 E C -1.537 174.958 176.600 -0.176 0.000 0.935 74 E CA -0.919 55.375 56.400 -0.175 0.000 0.775 74 E CB 2.914 32.536 29.700 -0.130 0.000 1.277 74 E HN 0.526 nan 8.360 nan 0.000 0.455 75 I N 0.981 121.425 120.570 -0.211 0.000 2.545 75 I HA 0.330 4.500 4.170 0.000 0.000 0.292 75 I C -0.767 175.206 176.117 -0.241 0.000 1.040 75 I CA -0.961 60.175 61.300 -0.273 0.000 1.068 75 I CB 2.469 40.226 38.000 -0.405 0.000 1.251 75 I HN 0.537 nan 8.210 nan 0.000 0.424 76 T N 4.923 119.337 114.554 -0.233 0.000 3.154 76 T HA 0.400 4.750 4.350 0.000 0.000 0.381 76 T C -0.285 174.360 174.700 -0.092 0.000 1.368 76 T CA -0.356 61.682 62.100 -0.104 0.000 1.155 76 T CB -0.401 68.434 68.868 -0.055 0.000 1.120 76 T HN 0.179 nan 8.240 nan 0.000 0.570 77 Y N 0.641 120.961 120.300 0.033 0.000 2.279 77 Y HA 0.323 4.873 4.550 0.000 0.000 0.350 77 Y C 2.014 177.955 175.900 0.069 0.000 1.288 77 Y CA 0.149 58.292 58.100 0.072 0.000 1.547 77 Y CB 0.273 38.793 38.460 0.099 0.000 1.381 77 Y HN 0.571 nan 8.280 nan 0.000 0.630 78 G N -0.342 108.621 108.800 0.272 0.000 2.469 78 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 78 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 78 G C 0.964 175.953 174.900 0.148 0.000 1.150 78 G CA 1.247 46.450 45.100 0.172 0.000 0.763 78 G HN 0.472 nan 8.290 nan 0.000 0.561 79 S N 0.405 116.204 115.700 0.165 0.000 2.506 79 S HA 0.575 5.045 4.470 0.000 0.000 0.245 79 S C 0.464 175.144 174.600 0.133 0.000 1.088 79 S CA 0.193 58.471 58.200 0.131 0.000 1.099 79 S CB 0.300 63.569 63.200 0.116 0.000 0.805 79 S HN 0.955 nan 8.310 nan 0.000 0.461 80 G N 0.067 108.955 108.800 0.146 0.000 2.352 80 G HA2 0.347 4.307 3.960 0.000 0.000 0.283 80 G HA3 0.347 4.307 3.960 0.000 0.000 0.283 80 G C -1.339 173.630 174.900 0.114 0.000 1.308 80 G CA -0.570 44.596 45.100 0.110 0.000 0.892 80 G HN 0.086 nan 8.290 nan 0.000 0.504 81 T N -0.313 114.268 114.554 0.045 0.000 2.956 81 T HA 0.698 5.048 4.350 0.000 0.000 0.312 81 T C -0.459 174.186 174.700 -0.092 0.000 1.151 81 T CA 0.176 62.274 62.100 -0.003 0.000 1.024 81 T CB 1.604 70.456 68.868 -0.027 0.000 1.140 81 T HN 1.730 nan 8.240 nan 0.000 0.473 82 V N 1.210 121.027 119.914 -0.162 0.000 2.960 82 V HA 0.863 4.983 4.120 0.000 0.000 0.315 82 V C -0.760 175.177 176.094 -0.262 0.000 1.087 82 V CA -1.136 60.979 62.300 -0.309 0.000 0.982 82 V CB 2.099 33.569 31.823 -0.589 0.000 1.039 82 V HN 0.839 nan 8.190 nan 0.000 0.437 83 R N 0.847 121.198 120.500 -0.249 0.000 2.771 83 R HA 0.886 5.226 4.340 0.000 0.000 0.274 83 R C 0.056 176.276 176.300 -0.133 0.000 0.987 83 R CA -0.125 55.877 56.100 -0.163 0.000 0.908 83 R CB 2.381 32.623 30.300 -0.097 0.000 1.213 83 R HN 1.341 nan 8.270 nan 0.000 0.468 84 G N 1.088 109.855 108.800 -0.054 0.000 2.566 84 G HA2 0.337 4.297 3.960 0.000 0.000 0.138 84 G HA3 0.337 4.297 3.960 0.000 0.000 0.138 84 G C -1.908 173.133 174.900 0.235 0.000 1.133 84 G CA -0.448 44.691 45.100 0.065 0.000 1.037 84 G HN 0.495 nan 8.290 nan 0.000 0.491 85 F N -1.770 118.082 119.950 -0.163 0.000 2.690 85 F HA 0.714 5.241 4.527 0.000 0.000 0.311 85 F C -0.878 174.821 175.800 -0.168 0.000 1.111 85 F CA -2.166 55.738 58.000 -0.161 0.000 1.003 85 F CB 0.210 39.181 39.000 -0.048 0.000 1.283 85 F HN 0.481 nan 8.300 nan 0.000 0.442 86 F N 1.790 121.731 119.950 -0.015 0.000 2.595 86 F HA 0.448 4.975 4.527 0.000 0.000 0.359 86 F C 0.900 176.584 175.800 -0.194 0.000 1.147 86 F CA 1.056 58.961 58.000 -0.158 0.000 1.341 86 F CB 0.752 39.696 39.000 -0.094 0.000 1.104 86 F HN 0.634 nan 8.300 nan 0.000 0.603 87 S N 1.785 117.325 115.700 -0.267 0.000 2.618 87 S HA 0.511 4.981 4.470 0.000 0.000 0.277 87 S C -1.209 173.110 174.600 -0.469 0.000 1.138 87 S CA -1.118 56.880 58.200 -0.338 0.000 0.844 87 S CB 2.269 65.079 63.200 -0.649 0.000 1.127 87 S HN 0.506 nan 8.310 nan 0.000 0.474 88 K N 1.469 121.793 120.400 -0.128 0.000 2.545 88 K HA 0.539 4.859 4.320 0.000 0.000 0.252 88 K C -1.600 175.149 176.600 0.248 0.000 0.948 88 K CA -0.356 55.936 56.287 0.009 0.000 0.827 88 K CB 1.138 33.643 32.500 0.007 0.000 1.128 88 K HN 0.633 nan 8.250 nan 0.000 0.429 89 D N 2.521 123.173 120.400 0.421 0.000 2.989 89 D HA 0.294 4.934 4.640 0.000 0.000 0.284 89 D C -1.517 174.956 176.300 0.289 0.000 1.212 89 D CA -0.576 53.669 54.000 0.409 0.000 1.055 89 D CB 1.028 42.126 40.800 0.497 0.000 1.351 89 D HN 0.354 nan 8.370 nan 0.000 0.611 90 L N 1.537 122.879 121.223 0.198 0.000 2.264 90 L HA 0.519 4.859 4.340 0.000 0.000 0.289 90 L C -1.243 175.650 176.870 0.038 0.000 1.044 90 L CA -0.376 54.527 54.840 0.105 0.000 0.807 90 L CB 0.856 42.941 42.059 0.043 0.000 1.192 90 L HN 0.110 nan 8.230 nan 0.000 0.425 91 V N 4.635 124.571 119.914 0.037 0.000 2.417 91 V HA 0.634 4.754 4.120 0.000 0.000 0.291 91 V C 0.032 176.105 176.094 -0.035 0.000 1.024 91 V CA -0.245 62.032 62.300 -0.038 0.000 0.861 91 V CB 1.875 33.664 31.823 -0.056 0.000 0.985 91 V HN 0.905 nan 8.190 nan 0.000 0.436 92 T N 5.665 120.205 114.554 -0.024 0.000 2.886 92 T HA 0.607 4.957 4.350 0.000 0.000 0.292 92 T C -0.803 173.932 174.700 0.060 0.000 1.012 92 T CA -0.603 61.514 62.100 0.028 0.000 0.982 92 T CB 1.297 70.200 68.868 0.057 0.000 1.018 92 T HN 0.396 nan 8.240 nan 0.000 0.451 93 L N 4.668 125.938 121.223 0.079 0.000 2.784 93 L HA 0.453 4.793 4.340 0.000 0.000 0.241 93 L C 1.539 178.479 176.870 0.116 0.000 1.352 93 L CA -0.165 54.735 54.840 0.101 0.000 0.911 93 L CB -0.356 41.755 42.059 0.087 0.000 1.227 93 L HN 1.244 nan 8.230 nan 0.000 0.501 94 G N 1.162 110.034 108.800 0.121 0.000 2.950 94 G HA2 -0.485 3.475 3.960 0.000 0.000 0.299 94 G HA3 -0.485 3.475 3.960 0.000 0.000 0.299 94 G C 0.623 175.609 174.900 0.144 0.000 1.310 94 G CA 1.049 46.221 45.100 0.120 0.000 0.994 94 G HN 0.396 nan 8.290 nan 0.000 0.575 95 Y N 2.028 122.345 120.300 0.029 0.000 2.224 95 Y HA 0.354 4.904 4.550 0.000 0.000 0.289 95 Y C 1.545 177.466 175.900 0.034 0.000 1.146 95 Y CA 1.915 60.030 58.100 0.025 0.000 1.182 95 Y CB -0.132 38.335 38.460 0.013 0.000 0.983 95 Y HN 0.413 nan 8.280 nan 0.000 0.524 96 L N -0.397 121.015 121.223 0.316 0.000 2.334 96 L HA 0.404 4.744 4.340 0.000 0.000 0.272 96 L C 0.298 177.246 176.870 0.129 0.000 1.020 96 L CA -0.620 54.354 54.840 0.224 0.000 0.812 96 L CB 1.794 43.955 42.059 0.170 0.000 1.264 96 L HN -0.193 nan 8.230 nan 0.000 0.439 97 S N 1.347 117.109 115.700 0.104 0.000 2.801 97 S HA 0.892 5.362 4.470 0.000 0.000 0.312 97 S C -1.042 173.592 174.600 0.056 0.000 1.112 97 S CA -0.601 57.643 58.200 0.073 0.000 0.943 97 S CB 2.046 65.295 63.200 0.081 0.000 1.269 97 S HN 0.520 nan 8.310 nan 0.000 0.558 98 L N 1.293 122.547 121.223 0.051 0.000 3.870 98 L HA 0.282 4.622 4.340 0.000 0.000 0.232 98 L C -3.046 173.886 176.870 0.103 0.000 1.017 98 L CA -1.038 53.843 54.840 0.067 0.000 1.032 98 L CB 1.984 44.066 42.059 0.037 0.000 1.585 98 L HN 0.421 nan 8.230 nan 0.000 0.417 99 P HA 0.325 nan 4.420 nan 0.000 0.297 99 P C -1.923 175.535 177.300 0.263 0.000 1.331 99 P CA 0.012 63.215 63.100 0.172 0.000 0.803 99 P CB 0.965 32.742 31.700 0.127 0.000 0.929 100 Y N 2.041 122.407 120.300 0.109 0.000 2.669 100 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 100 Y C -0.255 175.746 175.900 0.168 0.000 1.116 100 Y CA -1.237 56.930 58.100 0.112 0.000 1.081 100 Y CB 2.479 41.000 38.460 0.102 0.000 1.297 100 Y HN 0.178 nan 8.280 nan 0.000 0.484 101 K N 3.232 123.517 120.400 -0.192 0.000 2.265 101 K HA 0.503 4.823 4.320 0.000 0.000 0.267 101 K C -1.701 174.971 176.600 0.119 0.000 0.994 101 K CA -0.347 55.859 56.287 -0.134 0.000 0.860 101 K CB 0.438 32.725 32.500 -0.355 0.000 1.099 101 K HN 0.494 nan 8.250 nan 0.000 0.448 102 F N 2.264 122.285 119.950 0.119 0.000 2.706 102 F HA 0.614 5.141 4.527 0.000 0.000 0.328 102 F C -1.067 174.793 175.800 0.100 0.000 1.123 102 F CA -1.393 56.685 58.000 0.130 0.000 0.978 102 F CB 0.790 39.794 39.000 0.007 0.000 1.404 102 F HN 0.143 nan 8.300 nan 0.000 0.497 103 I N 1.188 121.898 120.570 0.234 0.000 2.377 103 I HA 0.278 4.449 4.170 0.000 0.000 0.293 103 I C -0.619 175.483 176.117 -0.025 0.000 0.987 103 I CA -0.583 60.642 61.300 -0.125 0.000 1.185 103 I CB 1.784 39.660 38.000 -0.206 0.000 1.341 103 I HN 0.669 nan 8.210 nan 0.000 0.455 104 E N 5.361 125.304 120.200 -0.428 0.000 2.081 104 E HA 0.307 4.658 4.350 0.000 0.000 0.281 104 E C -1.053 175.283 176.600 -0.440 0.000 0.986 104 E CA -0.546 55.605 56.400 -0.415 0.000 0.796 104 E CB 1.285 30.475 29.700 -0.849 0.000 1.085 104 E HN 0.309 nan 8.360 nan 0.000 0.398 105 V N 4.051 123.885 119.914 -0.132 0.000 2.583 105 V HA 0.086 4.206 4.120 0.000 0.000 0.287 105 V C 0.836 176.898 176.094 -0.054 0.000 1.051 105 V CA 0.001 62.213 62.300 -0.147 0.000 1.010 105 V CB 1.410 33.115 31.823 -0.198 0.000 0.988 105 V HN 0.803 nan 8.190 nan 0.000 0.478 106 T N 2.024 116.557 114.554 -0.036 0.000 3.391 106 T HA 0.081 4.431 4.350 0.000 0.000 0.233 106 T C 0.196 174.881 174.700 -0.025 0.000 0.960 106 T CA 0.260 62.386 62.100 0.044 0.000 1.342 106 T CB 0.108 69.065 68.868 0.149 0.000 1.124 106 T HN 0.761 nan 8.240 nan 0.000 0.396 107 D N 1.466 121.830 120.400 -0.060 0.000 2.396 107 D HA 0.364 5.005 4.640 0.000 0.000 0.225 107 D C 0.779 176.985 176.300 -0.157 0.000 1.121 107 D CA 0.045 53.997 54.000 -0.079 0.000 0.853 107 D CB 1.404 42.173 40.800 -0.053 0.000 1.043 107 D HN 0.221 nan 8.370 nan 0.000 0.500 108 T N 1.927 116.381 114.554 -0.167 0.000 3.115 108 T HA 0.041 4.391 4.350 0.000 0.000 0.235 108 T C -0.314 174.305 174.700 -0.134 0.000 0.999 108 T CA 0.196 62.145 62.100 -0.250 0.000 1.276 108 T CB -0.657 67.992 68.868 -0.365 0.000 0.967 108 T HN 0.425 nan 8.240 nan 0.000 0.420 109 D N 2.763 123.126 120.400 -0.063 0.000 5.698 109 D HA 0.123 4.763 4.640 0.000 0.000 0.147 109 D C 0.452 176.740 176.300 -0.019 0.000 1.063 109 D CA 1.524 55.518 54.000 -0.010 0.000 0.693 109 D CB 0.010 40.812 40.800 0.003 0.000 1.316 109 D HN 0.643 nan 8.370 nan 0.000 0.740 110 D N 0.803 121.206 120.400 0.005 0.000 3.907 110 D HA -0.162 4.478 4.640 0.000 0.000 0.423 110 D C 0.617 176.939 176.300 0.036 0.000 0.374 110 D CA -0.332 53.673 54.000 0.009 0.000 0.840 110 D CB -1.119 39.669 40.800 -0.021 0.000 1.500 110 D HN 0.237 nan 8.370 nan 0.000 0.218 111 L N 1.828 123.063 121.223 0.020 0.000 2.713 111 L HA 0.343 4.683 4.340 0.000 0.000 0.245 111 L C -0.186 176.763 176.870 0.131 0.000 1.169 111 L CA 0.865 55.749 54.840 0.073 0.000 0.962 111 L CB -0.475 41.603 42.059 0.031 0.000 1.161 111 L HN 0.126 nan 8.230 nan 0.000 0.427 112 E N -0.656 119.602 120.200 0.096 0.000 2.149 112 E HA 0.363 4.713 4.350 0.000 0.000 0.255 112 E C -2.067 174.588 176.600 0.091 0.000 0.888 112 E CA -1.434 55.032 56.400 0.111 0.000 0.742 112 E CB 1.094 30.845 29.700 0.085 0.000 1.164 112 E HN 0.030 nan 8.360 nan 0.000 0.422 113 P HA 0.161 nan 4.420 nan 0.000 0.332 113 P C 0.655 178.019 177.300 0.106 0.000 1.067 113 P CA -0.268 62.888 63.100 0.093 0.000 1.316 113 P CB 0.546 32.292 31.700 0.077 0.000 1.222 114 L N -0.329 120.970 121.223 0.126 0.000 4.002 114 L HA -0.387 3.953 4.340 0.000 0.000 0.059 114 L C 2.078 179.062 176.870 0.189 0.000 3.365 114 L CA 2.732 57.680 54.840 0.180 0.000 1.572 114 L CB -2.270 39.916 42.059 0.212 0.000 2.902 114 L HN 0.054 nan 8.230 nan 0.000 0.691 115 Y N 0.620 120.966 120.300 0.077 0.000 2.181 115 Y HA -0.392 4.158 4.550 0.000 0.000 0.279 115 Y C 2.884 178.734 175.900 -0.083 0.000 1.228 115 Y CA 3.072 61.165 58.100 -0.010 0.000 1.164 115 Y CB -0.107 38.329 38.460 -0.040 0.000 0.959 115 Y HN 0.748 nan 8.280 nan 0.000 0.521 116 T N -2.715 111.767 114.554 -0.120 0.000 2.894 116 T HA 0.018 4.368 4.350 0.000 0.000 0.258 116 T C 1.999 176.630 174.700 -0.116 0.000 1.043 116 T CA 0.821 62.809 62.100 -0.187 0.000 1.141 116 T CB -0.768 68.060 68.868 -0.067 0.000 0.873 116 T HN 0.351 nan 8.240 nan 0.000 0.449 117 A N 1.950 124.755 122.820 -0.024 0.000 2.084 117 A HA 0.416 4.736 4.320 0.000 0.000 0.221 117 A C 1.535 179.133 177.584 0.024 0.000 1.161 117 A CA 1.220 53.265 52.037 0.014 0.000 0.653 117 A CB -1.110 17.923 19.000 0.054 0.000 0.802 117 A HN 0.971 nan 8.150 nan 0.000 0.457 118 A N -0.195 122.647 122.820 0.036 0.000 2.304 118 A HA 0.514 4.834 4.320 0.000 0.000 0.323 118 A C 0.170 177.797 177.584 0.071 0.000 1.195 118 A CA -0.517 51.599 52.037 0.133 0.000 0.826 118 A CB 0.466 19.708 19.000 0.403 0.000 1.184 118 A HN 0.241 nan 8.150 nan 0.000 0.496 119 E N 1.895 122.137 120.200 0.070 0.000 3.057 119 E HA 0.121 4.471 4.350 0.000 0.000 0.314 119 E C -1.107 175.526 176.600 0.056 0.000 1.433 119 E CA 0.435 56.827 56.400 -0.014 0.000 1.546 119 E CB -0.833 28.837 29.700 -0.050 0.000 1.224 119 E HN 0.493 nan 8.360 nan 0.000 0.483 120 F N -2.349 117.513 119.950 -0.147 0.000 2.631 120 F HA 0.377 4.904 4.527 0.000 0.000 0.308 120 F C 0.079 175.829 175.800 -0.083 0.000 1.097 120 F CA -1.079 56.862 58.000 -0.099 0.000 0.952 120 F CB 1.139 40.113 39.000 -0.043 0.000 1.307 120 F HN -0.295 nan 8.300 nan 0.000 0.450 121 D N 1.427 121.823 120.400 -0.007 0.000 2.652 121 D HA 0.294 4.934 4.640 0.000 0.000 0.261 121 D C 0.726 176.948 176.300 -0.130 0.000 1.024 121 D CA 0.975 54.973 54.000 -0.004 0.000 0.958 121 D CB 0.326 41.295 40.800 0.281 0.000 1.113 121 D HN 0.759 nan 8.370 nan 0.000 0.471 122 G N -0.165 108.496 108.800 -0.231 0.000 3.105 122 G HA2 0.694 4.654 3.960 0.000 0.000 0.277 122 G HA3 0.694 4.654 3.960 0.000 0.000 0.277 122 G C -1.268 173.204 174.900 -0.714 0.000 1.375 122 G CA -0.513 44.031 45.100 -0.927 0.000 0.962 122 G HN 0.040 nan 8.290 nan 0.000 0.541 123 I N 0.041 119.979 120.570 -1.053 0.000 2.569 123 I HA 0.337 4.507 4.170 0.000 0.000 0.290 123 I C -1.509 174.320 176.117 -0.479 0.000 1.088 123 I CA -0.758 60.172 61.300 -0.616 0.000 1.047 123 I CB 2.502 40.242 38.000 -0.435 0.000 1.237 123 I HN 0.344 nan 8.210 nan 0.000 0.421 124 L N 6.149 127.102 121.223 -0.450 0.000 2.319 124 L HA 0.771 5.111 4.340 0.000 0.000 0.281 124 L C 0.032 176.778 176.870 -0.206 0.000 1.005 124 L CA 0.003 54.619 54.840 -0.373 0.000 0.828 124 L CB 1.228 42.892 42.059 -0.659 0.000 1.227 124 L HN 0.600 nan 8.230 nan 0.000 0.415 125 G N 4.616 113.396 108.800 -0.033 0.000 2.503 125 G HA2 0.462 4.422 3.960 0.000 0.000 0.257 125 G HA3 0.462 4.422 3.960 0.000 0.000 0.257 125 G C 0.049 174.976 174.900 0.046 0.000 1.214 125 G CA -0.534 44.598 45.100 0.053 0.000 0.839 125 G HN 0.727 nan 8.290 nan 0.000 0.559 126 L N 1.960 123.229 121.223 0.078 0.000 3.267 126 L HA 0.276 4.616 4.340 0.000 0.000 0.289 126 L C 1.437 178.567 176.870 0.433 0.000 1.260 126 L CA -0.381 54.527 54.840 0.114 0.000 1.034 126 L CB 0.294 42.153 42.059 -0.333 0.000 1.413 126 L HN 0.658 nan 8.230 nan 0.000 0.594 127 G N -0.722 108.272 108.800 0.324 0.000 2.508 127 G HA2 0.236 4.196 3.960 0.000 0.000 0.278 127 G HA3 0.236 4.196 3.960 0.000 0.000 0.278 127 G C -1.042 173.930 174.900 0.120 0.000 1.389 127 G CA -0.350 44.926 45.100 0.293 0.000 1.050 127 G HN 0.012 nan 8.290 nan 0.000 0.522 128 W N -1.062 120.258 121.300 0.033 0.000 2.089 128 W HA 0.473 5.133 4.660 0.000 0.000 0.362 128 W C 1.805 178.334 176.519 0.016 0.000 1.362 128 W CA -0.619 56.747 57.345 0.035 0.000 1.460 128 W CB 0.994 30.391 29.460 -0.105 0.000 1.204 128 W HN 0.508 nan 8.180 nan 0.000 0.657 129 K N 0.090 120.640 120.400 0.251 0.000 2.002 129 K HA -0.213 4.107 4.320 0.000 0.000 0.209 129 K C 1.112 177.766 176.600 0.089 0.000 1.048 129 K CA 2.116 58.476 56.287 0.122 0.000 0.930 129 K CB -0.287 32.266 32.500 0.089 0.000 0.714 129 K HN 0.417 nan 8.250 nan 0.000 0.438 130 D N 0.687 121.142 120.400 0.091 0.000 2.354 130 D HA -0.154 4.486 4.640 0.000 0.000 0.216 130 D C 1.346 177.645 176.300 -0.002 0.000 0.970 130 D CA 0.565 54.585 54.000 0.034 0.000 0.905 130 D CB 0.059 40.870 40.800 0.019 0.000 0.903 130 D HN 0.147 nan 8.370 nan 0.000 0.508 131 L N -0.348 120.871 121.223 -0.007 0.000 2.567 131 L HA 0.147 4.488 4.340 0.000 0.000 0.225 131 L C 0.593 177.434 176.870 -0.047 0.000 1.119 131 L CA 0.133 54.916 54.840 -0.095 0.000 0.871 131 L CB -0.015 41.937 42.059 -0.177 0.000 1.036 131 L HN -0.108 nan 8.230 nan 0.000 0.459 132 S N -0.742 114.963 115.700 0.008 0.000 2.654 132 S HA 0.533 5.003 4.470 0.000 0.000 0.283 132 S C -0.097 174.524 174.600 0.034 0.000 1.180 132 S CA -0.707 57.515 58.200 0.037 0.000 1.021 132 S CB 1.054 64.294 63.200 0.068 0.000 1.018 132 S HN 0.119 nan 8.310 nan 0.000 0.532 133 I N 2.276 122.883 120.570 0.061 0.000 2.297 133 I HA 0.512 4.682 4.170 0.000 0.000 0.291 133 I C 1.201 177.436 176.117 0.197 0.000 1.033 133 I CA 0.063 61.413 61.300 0.083 0.000 1.253 133 I CB 0.611 38.635 38.000 0.039 0.000 1.396 133 I HN 1.131 nan 8.210 nan 0.000 0.476 134 G N 3.420 112.293 108.800 0.122 0.000 2.144 134 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 134 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 134 G C 0.378 175.243 174.900 -0.058 0.000 0.988 134 G CA -0.119 45.013 45.100 0.054 0.000 0.659 134 G HN 0.636 nan 8.290 nan 0.000 0.522 135 S N -0.770 114.922 115.700 -0.014 0.000 3.310 135 S HA -0.183 4.287 4.470 0.000 0.000 0.431 135 S C 0.204 174.760 174.600 -0.073 0.000 0.807 135 S CA 1.266 59.448 58.200 -0.031 0.000 1.358 135 S CB -0.804 62.374 63.200 -0.037 0.000 1.027 135 S HN 1.027 nan 8.310 nan 0.000 0.666 136 I N 2.484 123.027 120.570 -0.046 0.000 2.608 136 I HA 0.324 4.494 4.170 0.000 0.000 0.295 136 I C -0.539 175.566 176.117 -0.020 0.000 1.049 136 I CA -1.077 60.170 61.300 -0.088 0.000 1.063 136 I CB 2.032 39.970 38.000 -0.104 0.000 1.248 136 I HN 0.314 nan 8.210 nan 0.000 0.424 137 D N 7.585 127.964 120.400 -0.034 0.000 2.348 137 D HA 0.187 4.827 4.640 0.000 0.000 0.253 137 D C -2.343 174.019 176.300 0.104 0.000 1.161 137 D CA -1.092 52.913 54.000 0.009 0.000 0.876 137 D CB 0.237 41.033 40.800 -0.007 0.000 1.160 137 D HN 0.180 nan 8.370 nan 0.000 0.459 138 P HA -0.057 nan 4.420 nan 0.000 0.258 138 P C 1.256 178.582 177.300 0.043 0.000 1.187 138 P CA -0.058 63.072 63.100 0.051 0.000 0.767 138 P CB 0.420 32.045 31.700 -0.125 0.000 0.770 139 I N 2.437 123.063 120.570 0.093 0.000 2.130 139 I HA -0.367 3.803 4.170 0.000 0.000 0.241 139 I C 1.929 178.043 176.117 -0.004 0.000 1.023 139 I CA 1.819 63.072 61.300 -0.079 0.000 1.293 139 I CB -1.657 36.163 38.000 -0.299 0.000 1.001 139 I HN 0.051 nan 8.210 nan 0.000 0.407 140 V N 0.926 120.887 119.914 0.078 0.000 2.287 140 V HA -0.238 3.882 4.120 0.000 0.000 0.248 140 V C 2.705 178.818 176.094 0.031 0.000 1.053 140 V CA 2.046 64.442 62.300 0.159 0.000 1.027 140 V CB -0.687 31.429 31.823 0.488 0.000 0.646 140 V HN 0.427 nan 8.190 nan 0.000 0.447 141 V N -0.096 119.663 119.914 -0.259 0.000 2.439 141 V HA -0.315 3.805 4.120 0.000 0.000 0.253 141 V C 2.174 178.212 176.094 -0.094 0.000 1.074 141 V CA 2.481 64.591 62.300 -0.316 0.000 1.076 141 V CB -0.490 31.018 31.823 -0.525 0.000 0.664 141 V HN 0.708 nan 8.190 nan 0.000 0.461 142 E N -1.790 118.391 120.200 -0.031 0.000 2.548 142 E HA 0.195 4.545 4.350 0.000 0.000 0.206 142 E C 1.538 178.165 176.600 0.045 0.000 1.005 142 E CA -0.094 56.324 56.400 0.030 0.000 0.951 142 E CB 0.326 30.087 29.700 0.102 0.000 1.035 142 E HN 0.547 nan 8.360 nan 0.000 0.470 143 L N -0.215 121.028 121.223 0.034 0.000 2.356 143 L HA 0.142 4.482 4.340 0.000 0.000 0.193 143 L C 2.125 179.020 176.870 0.043 0.000 1.087 143 L CA 0.120 54.984 54.840 0.041 0.000 0.817 143 L CB -0.347 41.735 42.059 0.039 0.000 1.035 143 L HN -0.019 nan 8.230 nan 0.000 0.482 144 K N 1.221 121.649 120.400 0.046 0.000 2.108 144 K HA -0.306 4.014 4.320 0.000 0.000 0.219 144 K C 1.727 178.350 176.600 0.038 0.000 1.054 144 K CA 2.316 58.631 56.287 0.047 0.000 0.945 144 K CB -0.602 31.933 32.500 0.059 0.000 0.728 144 K HN 0.159 nan 8.250 nan 0.000 0.462 145 N N 0.618 119.336 118.700 0.030 0.000 2.025 145 N HA -0.149 4.591 4.740 0.000 0.000 0.194 145 N C 1.279 176.809 175.510 0.032 0.000 1.044 145 N CA 1.781 54.847 53.050 0.027 0.000 0.851 145 N CB -0.318 38.182 38.487 0.021 0.000 1.036 145 N HN 0.511 nan 8.380 nan 0.000 0.422 146 Q N 0.976 120.799 119.800 0.038 0.000 2.518 146 Q HA 0.046 4.386 4.340 0.000 0.000 0.217 146 Q C -0.441 175.584 176.000 0.042 0.000 0.974 146 Q CA -0.161 55.667 55.803 0.041 0.000 0.971 146 Q CB -0.537 28.230 28.738 0.049 0.000 0.988 146 Q HN 0.225 nan 8.270 nan 0.000 0.536 147 N N 1.689 120.413 118.700 0.039 0.000 2.684 147 N HA -0.188 4.552 4.740 0.000 0.000 0.284 147 N C -0.474 175.063 175.510 0.045 0.000 1.067 147 N CA 0.887 53.960 53.050 0.039 0.000 0.791 147 N CB -0.240 38.268 38.487 0.035 0.000 0.934 147 N HN 0.483 nan 8.380 nan 0.000 0.566 148 K N 0.397 120.825 120.400 0.048 0.000 2.483 148 K HA 0.277 4.597 4.320 0.000 0.000 0.206 148 K C 0.441 177.066 176.600 0.043 0.000 1.086 148 K CA 0.162 56.484 56.287 0.059 0.000 1.052 148 K CB 0.605 33.148 32.500 0.072 0.000 0.904 148 K HN 0.507 nan 8.250 nan 0.000 0.557 149 I N -4.473 116.114 120.570 0.028 0.000 3.066 149 I HA 0.352 4.523 4.170 0.000 0.000 0.307 149 I C -0.322 175.805 176.117 0.016 0.000 1.366 149 I CA -1.000 60.303 61.300 0.005 0.000 0.972 149 I CB 1.845 39.851 38.000 0.011 0.000 1.307 149 I HN -0.320 nan 8.210 nan 0.000 0.470 150 D N 1.340 121.744 120.400 0.007 0.000 2.095 150 D HA -0.102 4.538 4.640 0.000 0.000 0.192 150 D C 0.444 176.766 176.300 0.037 0.000 0.990 150 D CA 2.064 56.075 54.000 0.019 0.000 0.836 150 D CB 0.109 40.917 40.800 0.013 0.000 0.979 150 D HN 0.714 nan 8.370 nan 0.000 0.447 151 Q N -0.935 118.895 119.800 0.050 0.000 2.605 151 Q HA 0.629 4.969 4.340 0.000 0.000 0.296 151 Q C -1.259 174.805 176.000 0.106 0.000 1.056 151 Q CA -1.066 54.781 55.803 0.074 0.000 0.778 151 Q CB 1.624 30.407 28.738 0.076 0.000 1.497 151 Q HN -0.025 nan 8.270 nan 0.000 0.443 152 A N 1.685 124.593 122.820 0.147 0.000 2.805 152 A HA 0.493 4.813 4.320 0.000 0.000 0.301 152 A C -0.430 177.316 177.584 0.270 0.000 1.557 152 A CA -0.184 52.003 52.037 0.250 0.000 1.254 152 A CB -1.259 17.899 19.000 0.263 0.000 1.114 152 A HN 0.532 nan 8.150 nan 0.000 0.553 153 L N -0.690 120.639 121.223 0.177 0.000 2.710 153 L HA 0.926 5.266 4.340 0.000 0.000 0.260 153 L C -0.856 176.028 176.870 0.024 0.000 0.993 153 L CA -1.149 53.678 54.840 -0.021 0.000 0.877 153 L CB 0.832 42.857 42.059 -0.056 0.000 1.461 153 L HN 0.481 nan 8.230 nan 0.000 0.413 154 F N -1.546 118.360 119.950 -0.072 0.000 2.576 154 F HA 0.978 5.505 4.527 0.000 0.000 0.313 154 F C -0.325 175.424 175.800 -0.085 0.000 1.078 154 F CA -0.387 57.548 58.000 -0.108 0.000 0.921 154 F CB 2.131 41.024 39.000 -0.178 0.000 1.232 154 F HN 0.775 nan 8.300 nan 0.000 0.459 155 T N -0.529 114.118 114.554 0.155 0.000 2.863 155 T HA 0.622 4.972 4.350 0.000 0.000 0.285 155 T C -1.406 173.273 174.700 -0.036 0.000 1.009 155 T CA -0.541 61.598 62.100 0.066 0.000 0.989 155 T CB 1.483 70.458 68.868 0.177 0.000 1.004 155 T HN 0.577 nan 8.240 nan 0.000 0.455 156 F N 3.231 123.196 119.950 0.023 0.000 2.347 156 F HA 0.460 4.987 4.527 0.000 0.000 0.366 156 F C -0.697 175.119 175.800 0.027 0.000 1.107 156 F CA -0.950 57.034 58.000 -0.026 0.000 1.058 156 F CB 1.162 40.168 39.000 0.009 0.000 1.236 156 F HN 0.710 nan 8.300 nan 0.000 0.456 157 Y N 5.980 126.265 120.300 -0.024 0.000 2.328 157 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 157 Y C -1.672 174.154 175.900 -0.123 0.000 0.966 157 Y CA -1.440 56.630 58.100 -0.051 0.000 1.136 157 Y CB 0.788 38.881 38.460 -0.612 0.000 1.170 157 Y HN 0.440 nan 8.280 nan 0.000 0.470 158 L N 9.297 130.178 121.223 -0.570 0.000 2.362 158 L HA 0.534 4.874 4.340 0.000 0.000 0.271 158 L C -2.019 174.541 176.870 -0.516 0.000 1.002 158 L CA -1.761 52.747 54.840 -0.553 0.000 0.818 158 L CB 2.918 44.856 42.059 -0.202 0.000 1.298 158 L HN 0.484 nan 8.230 nan 0.000 0.420 159 P HA 0.329 nan 4.420 nan 0.000 0.194 159 P C -0.421 176.871 177.300 -0.012 0.000 1.065 159 P CA 0.318 63.306 63.100 -0.185 0.000 0.924 159 P CB 1.479 33.085 31.700 -0.157 0.000 0.748 160 V N -3.282 116.639 119.914 0.013 0.000 3.346 160 V HA 0.071 4.191 4.120 0.000 0.000 0.292 160 V C 0.536 176.701 176.094 0.118 0.000 1.985 160 V CA -0.477 61.869 62.300 0.075 0.000 0.943 160 V CB 0.660 32.535 31.823 0.088 0.000 1.131 160 V HN 0.389 nan 8.190 nan 0.000 0.462 161 H N -0.438 118.638 119.070 0.009 0.000 4.129 161 H HA 0.195 4.751 4.556 0.000 0.000 0.183 161 H C 1.451 176.769 175.328 -0.016 0.000 1.373 161 H CA 0.730 56.779 56.048 0.002 0.000 1.568 161 H CB 0.394 30.162 29.762 0.010 0.000 1.594 161 H HN 0.807 nan 8.280 nan 0.000 0.439 162 D N 0.297 120.470 120.400 -0.379 0.000 2.315 162 D HA -0.196 4.444 4.640 0.000 0.000 0.198 162 D C 1.908 178.107 176.300 -0.169 0.000 1.010 162 D CA 1.340 55.127 54.000 -0.355 0.000 0.911 162 D CB 0.084 40.675 40.800 -0.349 0.000 0.897 162 D HN 0.273 nan 8.370 nan 0.000 0.455 163 K N -0.831 119.522 120.400 -0.079 0.000 1.965 163 K HA -0.066 4.254 4.320 0.000 0.000 0.214 163 K C 1.215 177.640 176.600 -0.290 0.000 1.046 163 K CA 1.355 57.595 56.287 -0.079 0.000 0.944 163 K CB -0.125 32.437 32.500 0.103 0.000 0.726 163 K HN 0.389 nan 8.250 nan 0.000 0.441 164 H N -2.136 116.936 119.070 0.002 0.000 4.070 164 H HA 0.252 4.808 4.556 0.000 0.000 0.383 164 H C -0.842 174.438 175.328 -0.079 0.000 1.444 164 H CA -0.550 55.492 56.048 -0.009 0.000 1.063 164 H CB 1.419 31.201 29.762 0.033 0.000 1.398 164 H HN -0.017 nan 8.280 nan 0.000 0.826 165 S N -0.467 115.238 115.700 0.008 0.000 2.547 165 S HA 0.526 4.997 4.470 0.000 0.000 0.281 165 S C -0.296 173.924 174.600 -0.634 0.000 1.118 165 S CA -0.219 57.802 58.200 -0.298 0.000 0.947 165 S CB 1.646 64.646 63.200 -0.332 0.000 1.053 165 S HN 0.798 nan 8.310 nan 0.000 0.482 166 G N 1.551 109.949 108.800 -0.671 0.000 2.569 166 G HA2 0.497 4.457 3.960 0.000 0.000 0.249 166 G HA3 0.497 4.457 3.960 0.000 0.000 0.249 166 G C -1.478 172.852 174.900 -0.950 0.000 1.216 166 G CA 0.026 44.666 45.100 -0.767 0.000 0.845 166 G HN 0.661 nan 8.290 nan 0.000 0.568 167 Y N 0.116 120.152 120.300 -0.440 0.000 2.298 167 Y HA 0.237 4.787 4.550 0.000 0.000 0.322 167 Y C -0.405 175.215 175.900 -0.467 0.000 1.138 167 Y CA -1.045 56.838 58.100 -0.361 0.000 1.127 167 Y CB 2.131 40.464 38.460 -0.212 0.000 1.178 167 Y HN 0.551 nan 8.280 nan 0.000 0.428 168 L N 4.254 125.239 121.223 -0.397 0.000 2.265 168 L HA 0.636 4.976 4.340 0.000 0.000 0.288 168 L C -0.549 176.129 176.870 -0.321 0.000 1.058 168 L CA 0.437 54.898 54.840 -0.631 0.000 0.809 168 L CB 0.987 42.480 42.059 -0.942 0.000 1.179 168 L HN 0.497 nan 8.230 nan 0.000 0.429 169 T N 6.858 121.300 114.554 -0.187 0.000 2.792 169 T HA 0.611 4.961 4.350 0.000 0.000 0.280 169 T C -0.164 174.533 174.700 -0.004 0.000 0.990 169 T CA -0.168 61.913 62.100 -0.033 0.000 0.960 169 T CB 0.824 69.772 68.868 0.133 0.000 0.939 169 T HN 0.485 nan 8.240 nan 0.000 0.439 170 I N 1.956 122.519 120.570 -0.012 0.000 2.378 170 I HA 0.601 4.771 4.170 0.000 0.000 0.291 170 I C 1.184 177.310 176.117 0.014 0.000 0.992 170 I CA -0.527 60.795 61.300 0.037 0.000 1.154 170 I CB 1.426 39.445 38.000 0.031 0.000 1.315 170 I HN 0.908 nan 8.210 nan 0.000 0.448 171 G N 4.032 112.859 108.800 0.046 0.000 2.218 171 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 171 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 171 G C 0.211 175.127 174.900 0.026 0.000 0.994 171 G CA -0.300 44.815 45.100 0.024 0.000 0.637 171 G HN 1.258 nan 8.290 nan 0.000 0.505 172 G N -0.802 108.025 108.800 0.044 0.000 2.556 172 G HA2 0.601 4.561 3.960 0.000 0.000 0.294 172 G HA3 0.601 4.561 3.960 0.000 0.000 0.294 172 G C -1.137 173.830 174.900 0.111 0.000 1.516 172 G CA -0.515 44.619 45.100 0.056 0.000 0.824 172 G HN 0.688 nan 8.290 nan 0.000 0.535 173 I N 1.554 122.199 120.570 0.125 0.000 2.533 173 I HA 0.215 4.385 4.170 0.000 0.000 0.284 173 I C 0.276 176.471 176.117 0.129 0.000 1.109 173 I CA 0.074 61.496 61.300 0.204 0.000 1.412 173 I CB 1.095 39.208 38.000 0.187 0.000 1.396 173 I HN 0.260 nan 8.210 nan 0.000 0.543 174 E N 6.832 127.089 120.200 0.095 0.000 2.129 174 E HA 0.196 4.546 4.350 0.000 0.000 0.268 174 E C 0.290 176.712 176.600 -0.296 0.000 0.900 174 E CA -0.245 56.029 56.400 -0.209 0.000 0.755 174 E CB 1.209 30.598 29.700 -0.519 0.000 1.117 174 E HN 0.563 nan 8.360 nan 0.000 0.410 175 E N 2.063 122.108 120.200 -0.259 0.000 2.268 175 E HA -0.178 4.172 4.350 0.000 0.000 0.195 175 E C 1.131 177.318 176.600 -0.688 0.000 0.995 175 E CA 0.695 56.785 56.400 -0.518 0.000 0.836 175 E CB -0.075 29.353 29.700 -0.454 0.000 0.763 175 E HN 0.398 nan 8.360 nan 0.000 0.491 176 K N 0.284 120.276 120.400 -0.680 0.000 2.520 176 K HA -0.167 4.153 4.320 0.000 0.000 0.198 176 K C 1.138 177.282 176.600 -0.759 0.000 1.045 176 K CA 1.286 57.139 56.287 -0.724 0.000 0.934 176 K CB -0.275 31.713 32.500 -0.853 0.000 0.766 176 K HN 0.231 nan 8.250 nan 0.000 0.483 177 F N -0.628 118.932 119.950 -0.651 0.000 2.712 177 F HA 0.174 4.701 4.527 0.000 0.000 0.297 177 F C 0.705 176.159 175.800 -0.576 0.000 1.114 177 F CA -1.268 56.184 58.000 -0.913 0.000 1.305 177 F CB 0.539 38.754 39.000 -1.308 0.000 1.086 177 F HN -0.032 nan 8.300 nan 0.000 0.599 178 Y N -0.770 119.320 120.300 -0.350 0.000 2.634 178 Y HA 0.732 5.282 4.550 0.000 0.000 0.340 178 Y C -1.028 174.835 175.900 -0.061 0.000 1.058 178 Y CA -1.646 56.377 58.100 -0.129 0.000 1.081 178 Y CB 0.823 39.277 38.460 -0.009 0.000 1.295 178 Y HN -0.206 nan 8.280 nan 0.000 0.487 179 E N 0.786 121.065 120.200 0.132 0.000 2.238 179 E HA 0.561 4.911 4.350 0.000 0.000 0.267 179 E C -0.316 176.394 176.600 0.182 0.000 0.887 179 E CA -0.527 55.909 56.400 0.059 0.000 0.769 179 E CB 2.064 31.792 29.700 0.047 0.000 1.187 179 E HN 1.169 nan 8.360 nan 0.000 0.416 180 G N 2.242 111.118 108.800 0.126 0.000 2.660 180 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 180 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 180 G C -0.701 174.344 174.900 0.242 0.000 1.345 180 G CA -0.189 45.008 45.100 0.162 0.000 0.877 180 G HN 0.688 nan 8.290 nan 0.000 0.549 181 E N -0.723 119.602 120.200 0.208 0.000 2.202 181 E HA 0.688 5.038 4.350 0.000 0.000 0.272 181 E C -0.405 176.303 176.600 0.180 0.000 0.951 181 E CA -1.163 55.365 56.400 0.213 0.000 0.813 181 E CB 1.489 31.279 29.700 0.150 0.000 1.151 181 E HN 0.492 nan 8.360 nan 0.000 0.398 182 L N 2.087 123.387 121.223 0.129 0.000 2.418 182 L HA 0.351 4.691 4.340 0.000 0.000 0.265 182 L C 0.402 177.330 176.870 0.097 0.000 1.143 182 L CA 0.024 54.858 54.840 -0.010 0.000 0.809 182 L CB 1.268 43.172 42.059 -0.258 0.000 1.124 182 L HN 0.785 nan 8.230 nan 0.000 0.456 183 T N -1.641 112.947 114.554 0.056 0.000 2.908 183 T HA 0.752 5.102 4.350 0.000 0.000 0.290 183 T C -0.919 173.871 174.700 0.150 0.000 1.034 183 T CA -0.739 61.488 62.100 0.212 0.000 1.010 183 T CB 1.329 70.307 68.868 0.183 0.000 1.068 183 T HN 0.195 nan 8.240 nan 0.000 0.481 184 Y N -0.527 119.867 120.300 0.158 0.000 2.570 184 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 184 Y C 0.039 176.025 175.900 0.143 0.000 1.014 184 Y CA -1.226 56.987 58.100 0.188 0.000 1.063 184 Y CB 1.876 40.397 38.460 0.101 0.000 1.272 184 Y HN 0.566 nan 8.280 nan 0.000 0.477 185 E N 1.125 121.540 120.200 0.358 0.000 2.272 185 E HA 0.343 4.693 4.350 0.000 0.000 0.269 185 E C -1.340 175.395 176.600 0.226 0.000 0.877 185 E CA -0.965 55.558 56.400 0.205 0.000 0.755 185 E CB 2.580 32.339 29.700 0.098 0.000 1.192 185 E HN 0.491 nan 8.360 nan 0.000 0.422 186 K N 1.970 122.454 120.400 0.140 0.000 2.205 186 K HA 0.375 4.695 4.320 0.000 0.000 0.279 186 K C 0.204 176.854 176.600 0.083 0.000 1.027 186 K CA -0.544 55.811 56.287 0.112 0.000 0.932 186 K CB 0.967 33.497 32.500 0.051 0.000 1.032 186 K HN 0.315 nan 8.250 nan 0.000 0.466 187 L N 3.581 124.855 121.223 0.086 0.000 2.525 187 L HA -0.101 4.239 4.340 0.000 0.000 0.278 187 L C 1.478 178.318 176.870 -0.049 0.000 1.218 187 L CA -0.130 54.733 54.840 0.039 0.000 0.878 187 L CB -0.005 42.016 42.059 -0.064 0.000 1.127 187 L HN 0.763 nan 8.230 nan 0.000 0.492 188 N N 0.762 119.450 118.700 -0.019 0.000 2.459 188 N HA -0.076 4.665 4.740 0.000 0.000 0.181 188 N C -0.167 175.152 175.510 -0.319 0.000 1.046 188 N CA 0.850 53.842 53.050 -0.096 0.000 0.904 188 N CB 0.110 38.613 38.487 0.027 0.000 0.964 188 N HN 0.697 nan 8.380 nan 0.000 0.444 189 H N -2.524 116.456 119.070 -0.149 0.000 3.037 189 H HA 0.310 4.866 4.556 0.000 0.000 0.336 189 H C -1.657 173.393 175.328 -0.465 0.000 1.323 189 H CA -0.937 54.975 56.048 -0.227 0.000 1.159 189 H CB 0.970 30.655 29.762 -0.129 0.000 1.882 189 H HN -0.050 nan 8.280 nan 0.000 0.535 190 D N 1.742 121.847 120.400 -0.491 0.000 2.781 190 D HA 0.178 4.818 4.640 0.000 0.000 0.254 190 D C 0.002 175.897 176.300 -0.675 0.000 1.213 190 D CA -0.008 53.284 54.000 -1.181 0.000 0.994 190 D CB 0.803 40.909 40.800 -1.157 0.000 1.019 190 D HN 0.174 nan 8.370 nan 0.000 0.514 191 L N -0.304 120.687 121.223 -0.386 0.000 3.414 191 L HA 0.470 4.810 4.340 0.000 0.000 0.172 191 L C -0.111 176.755 176.870 -0.006 0.000 1.268 191 L CA 0.519 55.294 54.840 -0.108 0.000 0.871 191 L CB -0.258 41.780 42.059 -0.035 0.000 1.470 191 L HN -0.013 nan 8.230 nan 0.000 0.600 192 F N -1.410 118.603 119.950 0.105 0.000 2.234 192 F HA 0.160 4.687 4.527 0.000 0.000 0.292 192 F C -0.326 175.595 175.800 0.202 0.000 1.187 192 F CA 0.046 58.182 58.000 0.226 0.000 1.128 192 F CB -0.092 39.028 39.000 0.201 0.000 1.507 192 F HN 0.001 nan 8.300 nan 0.000 0.512 193 W N 2.057 123.721 121.300 0.606 0.000 1.611 193 W HA 0.308 4.968 4.660 0.000 0.000 0.395 193 W C -0.521 176.210 176.519 0.354 0.000 0.698 193 W CA -0.477 57.191 57.345 0.537 0.000 1.845 193 W CB -0.677 29.129 29.460 0.575 0.000 1.818 193 W HN 0.201 nan 8.180 nan 0.000 0.270 194 Q N 0.914 120.938 119.800 0.375 0.000 2.230 194 Q HA 0.655 4.995 4.340 0.000 0.000 0.253 194 Q C -0.231 175.879 176.000 0.184 0.000 0.919 194 Q CA -0.968 54.980 55.803 0.241 0.000 0.908 194 Q CB 2.100 30.945 28.738 0.178 0.000 1.245 194 Q HN 0.137 nan 8.270 nan 0.000 0.437 195 V N -1.882 118.111 119.914 0.131 0.000 3.007 195 V HA 0.451 4.571 4.120 0.000 0.000 0.311 195 V C -1.115 174.988 176.094 0.016 0.000 1.120 195 V CA -1.158 61.193 62.300 0.084 0.000 0.980 195 V CB 2.237 34.125 31.823 0.107 0.000 1.033 195 V HN 0.724 nan 8.190 nan 0.000 0.429 196 D N 3.178 123.576 120.400 -0.003 0.000 2.312 196 D HA 0.684 5.324 4.640 0.000 0.000 0.252 196 D C -0.500 175.770 176.300 -0.049 0.000 1.150 196 D CA 0.476 54.452 54.000 -0.040 0.000 0.870 196 D CB 1.394 42.171 40.800 -0.039 0.000 1.153 196 D HN 0.607 nan 8.370 nan 0.000 0.457 197 L N 1.817 122.994 121.223 -0.077 0.000 2.506 197 L HA 0.271 4.611 4.340 0.000 0.000 0.257 197 L C -0.649 176.159 176.870 -0.104 0.000 0.964 197 L CA -0.959 53.848 54.840 -0.054 0.000 0.836 197 L CB 2.760 44.822 42.059 0.007 0.000 1.384 197 L HN 0.084 nan 8.230 nan 0.000 0.410 198 D N 1.639 121.993 120.400 -0.077 0.000 2.198 198 D HA 0.474 5.114 4.640 0.000 0.000 0.245 198 D C -0.918 175.320 176.300 -0.103 0.000 1.079 198 D CA -0.030 53.902 54.000 -0.114 0.000 0.854 198 D CB 2.937 43.688 40.800 -0.083 0.000 1.148 198 D HN 0.011 nan 8.370 nan 0.000 0.456 199 V N 3.796 123.607 119.914 -0.172 0.000 2.531 199 V HA 0.299 4.419 4.120 0.000 0.000 0.301 199 V C -0.787 175.273 176.094 -0.058 0.000 1.034 199 V CA -0.785 61.406 62.300 -0.180 0.000 0.865 199 V CB 1.922 33.571 31.823 -0.290 0.000 0.995 199 V HN 0.432 nan 8.190 nan 0.000 0.424 200 N N 4.558 123.250 118.700 -0.013 0.000 2.284 200 N HA 0.520 5.261 4.740 0.000 0.000 0.300 200 N C -1.245 174.421 175.510 0.258 0.000 1.047 200 N CA -0.454 52.682 53.050 0.144 0.000 0.821 200 N CB 1.857 40.380 38.487 0.060 0.000 1.337 200 N HN 0.371 nan 8.380 nan 0.000 0.482 201 F N 1.630 121.540 119.950 -0.067 0.000 2.291 201 F HA 0.402 4.929 4.527 0.000 0.000 0.368 201 F C 1.563 177.254 175.800 -0.181 0.000 1.085 201 F CA -0.487 57.262 58.000 -0.419 0.000 1.165 201 F CB 0.131 38.485 39.000 -1.078 0.000 1.429 201 F HN 0.771 nan 8.300 nan 0.000 0.503 202 G N 3.406 112.243 108.800 0.062 0.000 2.793 202 G HA2 -0.389 3.571 3.960 0.000 0.000 0.334 202 G HA3 -0.389 3.571 3.960 0.000 0.000 0.334 202 G C 1.717 176.716 174.900 0.164 0.000 1.186 202 G CA 0.706 45.911 45.100 0.174 0.000 0.960 202 G HN 0.404 nan 8.290 nan 0.000 0.562 203 K N 0.501 121.026 120.400 0.209 0.000 2.078 203 K HA 0.102 4.422 4.320 0.000 0.000 0.203 203 K C 1.685 178.377 176.600 0.153 0.000 1.043 203 K CA 1.022 57.402 56.287 0.155 0.000 0.960 203 K CB -0.660 31.925 32.500 0.142 0.000 0.761 203 K HN 0.537 nan 8.250 nan 0.000 0.448 204 T N 1.026 115.689 114.554 0.183 0.000 2.851 204 T HA 0.162 4.513 4.350 0.000 0.000 0.298 204 T C -0.323 174.554 174.700 0.295 0.000 0.977 204 T CA 0.115 62.318 62.100 0.172 0.000 1.126 204 T CB 0.546 69.468 68.868 0.089 0.000 0.916 204 T HN 0.017 nan 8.240 nan 0.000 0.529 205 S N 3.285 119.177 115.700 0.320 0.000 2.661 205 S HA 0.806 5.276 4.470 0.000 0.000 0.285 205 S C -1.244 173.411 174.600 0.092 0.000 1.138 205 S CA -0.939 57.438 58.200 0.294 0.000 0.855 205 S CB 1.523 64.799 63.200 0.127 0.000 1.136 205 S HN 0.919 nan 8.310 nan 0.000 0.484 206 M N 2.450 121.953 119.600 -0.161 0.000 2.324 206 M HA 0.508 4.988 4.480 0.000 0.000 0.288 206 M C -1.347 174.790 176.300 -0.271 0.000 1.097 206 M CA -0.209 54.911 55.300 -0.299 0.000 0.928 206 M CB 1.941 34.163 32.600 -0.629 0.000 1.648 206 M HN 0.617 nan 8.290 nan 0.000 0.460 207 E N 4.024 124.109 120.200 -0.192 0.000 2.216 207 E HA 0.276 4.626 4.350 0.000 0.000 0.279 207 E C -0.757 175.734 176.600 -0.183 0.000 0.997 207 E CA -0.226 56.076 56.400 -0.163 0.000 0.817 207 E CB 1.038 30.678 29.700 -0.100 0.000 1.096 207 E HN 0.825 nan 8.360 nan 0.000 0.393 208 K N 1.517 121.812 120.400 -0.175 0.000 3.161 208 K HA -0.192 4.129 4.320 0.000 0.000 0.270 208 K C -0.908 175.570 176.600 -0.203 0.000 1.115 208 K CA 0.361 56.556 56.287 -0.153 0.000 0.789 208 K CB -1.569 30.867 32.500 -0.107 0.000 1.256 208 K HN 0.574 nan 8.250 nan 0.000 0.492 209 A N 0.876 123.506 122.820 -0.316 0.000 2.310 209 A HA 0.248 4.568 4.320 0.000 0.000 0.260 209 A C 0.098 177.506 177.584 -0.294 0.000 1.112 209 A CA 0.169 51.949 52.037 -0.428 0.000 0.804 209 A CB 0.290 18.743 19.000 -0.911 0.000 1.081 209 A HN 0.585 nan 8.150 nan 0.000 0.499 210 N N -0.197 118.344 118.700 -0.265 0.000 2.476 210 N HA 0.503 5.243 4.740 0.000 0.000 0.257 210 N C -1.459 173.975 175.510 -0.127 0.000 0.970 210 N CA -0.384 52.581 53.050 -0.142 0.000 0.938 210 N CB 0.911 39.343 38.487 -0.093 0.000 1.144 210 N HN 0.339 nan 8.380 nan 0.000 0.500 211 V N 5.011 124.874 119.914 -0.084 0.000 2.864 211 V HA 0.645 4.765 4.120 0.000 0.000 0.314 211 V C -0.025 176.072 176.094 0.004 0.000 1.073 211 V CA -0.716 61.559 62.300 -0.041 0.000 0.956 211 V CB 1.875 33.648 31.823 -0.084 0.000 1.023 211 V HN 0.630 nan 8.190 nan 0.000 0.435 212 I N 1.753 122.332 120.570 0.014 0.000 3.004 212 I HA 0.738 4.908 4.170 0.000 0.000 0.305 212 I C -1.906 174.264 176.117 0.088 0.000 1.312 212 I CA -0.789 60.564 61.300 0.088 0.000 0.992 212 I CB 2.602 40.622 38.000 0.034 0.000 1.282 212 I HN 0.297 nan 8.210 nan 0.000 0.449 213 V N 3.331 123.372 119.914 0.212 0.000 2.349 213 V HA 0.400 4.520 4.120 0.000 0.000 0.284 213 V C -1.124 175.083 176.094 0.189 0.000 1.014 213 V CA -0.067 62.346 62.300 0.189 0.000 0.826 213 V CB 1.072 33.079 31.823 0.306 0.000 1.009 213 V HN 0.711 nan 8.190 nan 0.000 0.431 214 D N 2.746 123.196 120.400 0.083 0.000 2.438 214 D HA 0.258 4.898 4.640 0.000 0.000 0.257 214 D C 1.329 177.583 176.300 -0.077 0.000 1.148 214 D CA 0.001 54.028 54.000 0.045 0.000 0.902 214 D CB 1.630 42.468 40.800 0.064 0.000 1.062 214 D HN 0.498 nan 8.370 nan 0.000 0.518 215 S N 1.031 116.597 115.700 -0.224 0.000 2.440 215 S HA -0.101 4.369 4.470 0.000 0.000 0.238 215 S C 1.971 176.438 174.600 -0.222 0.000 1.010 215 S CA 0.816 58.788 58.200 -0.382 0.000 0.972 215 S CB -0.094 62.492 63.200 -1.024 0.000 0.774 215 S HN 0.420 nan 8.310 nan 0.000 0.501 216 G N 1.240 109.942 108.800 -0.163 0.000 2.396 216 G HA2 0.107 4.067 3.960 0.000 0.000 0.214 216 G HA3 0.107 4.067 3.960 0.000 0.000 0.214 216 G C 0.636 175.395 174.900 -0.236 0.000 1.166 216 G CA 0.714 45.698 45.100 -0.193 0.000 0.793 216 G HN 0.521 nan 8.290 nan 0.000 0.533 217 T N 0.377 114.845 114.554 -0.144 0.000 2.899 217 T HA 0.387 4.737 4.350 0.000 0.000 0.284 217 T C 1.160 175.770 174.700 -0.150 0.000 1.004 217 T CA 0.264 62.293 62.100 -0.120 0.000 1.043 217 T CB 1.567 70.413 68.868 -0.037 0.000 1.013 217 T HN 0.210 nan 8.240 nan 0.000 0.518 218 S N -0.156 115.464 115.700 -0.133 0.000 2.561 218 S HA 0.315 4.785 4.470 0.000 0.000 0.245 218 S C 0.519 175.052 174.600 -0.112 0.000 1.001 218 S CA -0.507 57.594 58.200 -0.164 0.000 1.002 218 S CB -0.403 62.689 63.200 -0.180 0.000 0.805 218 S HN 0.880 nan 8.310 nan 0.000 0.458 219 T N -0.914 113.629 114.554 -0.019 0.000 2.804 219 T HA 0.760 5.110 4.350 0.000 0.000 0.290 219 T C -0.923 173.830 174.700 0.088 0.000 1.099 219 T CA -0.983 61.164 62.100 0.078 0.000 1.011 219 T CB 1.181 70.126 68.868 0.129 0.000 1.291 219 T HN 0.227 nan 8.240 nan 0.000 0.523 220 I N 1.702 122.360 120.570 0.146 0.000 2.545 220 I HA 0.593 4.763 4.170 0.000 0.000 0.292 220 I C 0.009 176.183 176.117 0.094 0.000 1.040 220 I CA -0.848 60.535 61.300 0.138 0.000 1.068 220 I CB 2.446 40.571 38.000 0.208 0.000 1.251 220 I HN 1.082 nan 8.210 nan 0.000 0.424 221 T N 2.032 116.595 114.554 0.015 0.000 2.865 221 T HA 0.953 5.303 4.350 0.000 0.000 0.294 221 T C -0.851 173.634 174.700 -0.358 0.000 1.119 221 T CA -0.815 61.226 62.100 -0.099 0.000 1.007 221 T CB 2.543 71.376 68.868 -0.057 0.000 1.225 221 T HN 0.936 nan 8.240 nan 0.000 0.515 222 A N 0.852 123.400 122.820 -0.455 0.000 2.597 222 A HA 0.792 5.112 4.320 0.000 0.000 0.292 222 A C -3.321 174.048 177.584 -0.359 0.000 1.057 222 A CA -1.496 50.062 52.037 -0.799 0.000 0.674 222 A CB 0.466 18.677 19.000 -1.317 0.000 1.278 222 A HN 0.672 nan 8.150 nan 0.000 0.416 223 P HA 0.029 nan 4.420 nan 0.000 0.263 223 P C 1.228 178.483 177.300 -0.074 0.000 1.175 223 P CA 1.082 64.143 63.100 -0.064 0.000 0.761 223 P CB 0.642 32.354 31.700 0.020 0.000 0.794 224 T N 1.459 115.975 114.554 -0.063 0.000 2.652 224 T HA -0.228 4.122 4.350 0.000 0.000 0.267 224 T C 2.018 176.677 174.700 -0.068 0.000 1.039 224 T CA 2.269 64.322 62.100 -0.077 0.000 1.153 224 T CB -0.741 68.110 68.868 -0.028 0.000 0.863 224 T HN 0.385 nan 8.240 nan 0.000 0.428 225 S N -0.025 115.667 115.700 -0.014 0.000 2.401 225 S HA -0.259 4.211 4.470 0.000 0.000 0.236 225 S C 1.742 176.358 174.600 0.025 0.000 1.058 225 S CA 2.333 60.540 58.200 0.013 0.000 1.151 225 S CB -1.296 61.925 63.200 0.035 0.000 1.049 225 S HN 0.678 nan 8.310 nan 0.000 0.432 226 F N 1.193 121.061 119.950 -0.137 0.000 2.154 226 F HA -0.119 4.408 4.527 0.000 0.000 0.301 226 F C 1.958 177.610 175.800 -0.246 0.000 1.087 226 F CA 1.789 59.679 58.000 -0.183 0.000 1.274 226 F CB -0.154 38.705 39.000 -0.235 0.000 1.009 226 F HN 0.299 nan 8.300 nan 0.000 0.485 227 I N 0.146 120.476 120.570 -0.399 0.000 2.130 227 I HA -0.334 3.836 4.170 0.000 0.000 0.234 227 I C 2.072 177.944 176.117 -0.408 0.000 1.067 227 I CA 1.140 62.052 61.300 -0.647 0.000 1.339 227 I CB -0.828 36.697 38.000 -0.793 0.000 1.073 227 I HN 0.107 nan 8.210 nan 0.000 0.405 228 N N 1.664 120.228 118.700 -0.225 0.000 2.165 228 N HA -0.294 4.446 4.740 0.000 0.000 0.200 228 N C 1.604 177.103 175.510 -0.018 0.000 0.991 228 N CA 1.872 54.889 53.050 -0.054 0.000 0.904 228 N CB -0.629 37.853 38.487 -0.008 0.000 1.068 228 N HN 0.412 nan 8.380 nan 0.000 0.530 229 K N -0.485 119.891 120.400 -0.041 0.000 2.044 229 K HA -0.158 4.162 4.320 0.000 0.000 0.210 229 K C 2.027 178.643 176.600 0.027 0.000 1.049 229 K CA 1.246 57.532 56.287 -0.002 0.000 0.927 229 K CB -0.384 32.118 32.500 0.003 0.000 0.713 229 K HN 0.125 nan 8.250 nan 0.000 0.443 230 F N 1.170 120.996 119.950 -0.205 0.000 2.039 230 F HA -0.120 4.407 4.527 0.000 0.000 0.294 230 F C 1.946 177.801 175.800 0.092 0.000 1.130 230 F CA 1.199 59.116 58.000 -0.138 0.000 1.189 230 F CB -0.640 38.156 39.000 -0.340 0.000 0.983 230 F HN -0.069 nan 8.300 nan 0.000 0.471 231 F N 0.919 120.793 119.950 -0.128 0.000 2.043 231 F HA -0.338 4.189 4.527 0.000 0.000 0.297 231 F C 2.723 178.427 175.800 -0.160 0.000 1.121 231 F CA 1.425 59.315 58.000 -0.185 0.000 1.199 231 F CB -0.634 38.352 39.000 -0.024 0.000 0.968 231 F HN -0.035 nan 8.300 nan 0.000 0.478 232 K N 0.903 121.384 120.400 0.134 0.000 2.144 232 K HA -0.290 4.030 4.320 0.000 0.000 0.209 232 K C 1.450 178.045 176.600 -0.007 0.000 1.047 232 K CA 2.176 58.493 56.287 0.052 0.000 0.927 232 K CB -0.637 31.892 32.500 0.048 0.000 0.716 232 K HN 0.219 nan 8.250 nan 0.000 0.454 233 D N 1.137 121.513 120.400 -0.041 0.000 2.127 233 D HA -0.199 4.441 4.640 0.000 0.000 0.190 233 D C 1.639 177.886 176.300 -0.089 0.000 1.000 233 D CA 1.902 55.864 54.000 -0.063 0.000 0.839 233 D CB -0.114 40.636 40.800 -0.084 0.000 0.955 233 D HN 0.515 nan 8.370 nan 0.000 0.446 234 L N -0.778 120.346 121.223 -0.165 0.000 2.851 234 L HA 0.305 4.645 4.340 0.000 0.000 0.237 234 L C -0.982 175.825 176.870 -0.105 0.000 1.257 234 L CA -0.545 54.213 54.840 -0.137 0.000 1.061 234 L CB -0.705 41.243 42.059 -0.185 0.000 1.372 234 L HN -0.161 nan 8.230 nan 0.000 0.493 235 N N -0.164 118.493 118.700 -0.073 0.000 2.652 235 N HA -0.188 4.552 4.740 0.000 0.000 0.281 235 N C 0.000 175.466 175.510 -0.074 0.000 1.084 235 N CA 1.170 54.188 53.050 -0.053 0.000 0.775 235 N CB -1.846 36.617 38.487 -0.040 0.000 0.923 235 N HN 0.569 nan 8.380 nan 0.000 0.558 236 V N -1.872 117.983 119.914 -0.097 0.000 2.997 236 V HA 0.691 4.811 4.120 0.000 0.000 0.311 236 V C 0.632 176.658 176.094 -0.113 0.000 1.066 236 V CA -0.984 61.226 62.300 -0.149 0.000 1.039 236 V CB 1.536 33.155 31.823 -0.340 0.000 1.081 236 V HN 0.327 nan 8.190 nan 0.000 0.467 237 I N 1.995 122.484 120.570 -0.135 0.000 2.420 237 I HA 0.486 4.657 4.170 0.000 0.000 0.282 237 I C -0.192 175.749 176.117 -0.293 0.000 1.019 237 I CA -0.669 60.531 61.300 -0.167 0.000 1.130 237 I CB 1.471 39.391 38.000 -0.133 0.000 1.262 237 I HN 0.477 nan 8.210 nan 0.000 0.454 238 K N 6.572 126.740 120.400 -0.385 0.000 2.257 238 K HA 0.342 4.662 4.320 0.000 0.000 0.270 238 K C -0.773 175.520 176.600 -0.512 0.000 1.098 238 K CA -0.491 55.406 56.287 -0.650 0.000 0.943 238 K CB 1.045 33.025 32.500 -0.867 0.000 1.316 238 K HN 0.430 nan 8.250 nan 0.000 0.447 239 V N 7.503 127.069 119.914 -0.580 0.000 2.508 239 V HA 0.069 4.189 4.120 0.000 0.000 0.281 239 V C -1.395 174.274 176.094 -0.707 0.000 1.041 239 V CA -1.455 60.461 62.300 -0.640 0.000 1.016 239 V CB 0.934 32.258 31.823 -0.832 0.000 0.984 239 V HN 0.565 nan 8.190 nan 0.000 0.478 240 P HA -0.235 nan 4.420 nan 0.000 0.207 240 P C 1.660 178.739 177.300 -0.369 0.000 0.954 240 P CA 1.842 64.750 63.100 -0.320 0.000 0.990 240 P CB -0.164 31.472 31.700 -0.107 0.000 0.721 241 F N -0.467 119.413 119.950 -0.117 0.000 2.106 241 F HA -0.185 4.342 4.527 0.000 0.000 0.299 241 F C 0.911 176.635 175.800 -0.128 0.000 1.082 241 F CA 0.339 58.282 58.000 -0.095 0.000 1.244 241 F CB -2.591 36.368 39.000 -0.069 0.000 0.997 241 F HN -0.171 nan 8.300 nan 0.000 0.486 242 L N -0.749 120.162 121.223 -0.521 0.000 2.331 242 L HA 0.386 4.726 4.340 0.000 0.000 0.278 242 L C -2.214 174.350 176.870 -0.510 0.000 1.106 242 L CA -2.127 52.436 54.840 -0.462 0.000 0.824 242 L CB -0.479 41.115 42.059 -0.776 0.000 1.142 242 L HN -0.162 nan 8.230 nan 0.000 0.443 243 P HA 0.119 nan 4.420 nan 0.000 0.255 243 P C -0.863 176.509 177.300 0.120 0.000 1.427 243 P CA 0.147 63.230 63.100 -0.028 0.000 0.863 243 P CB -0.498 31.277 31.700 0.125 0.000 1.444 244 F N -2.159 117.819 119.950 0.046 0.000 2.599 244 F HA 0.623 5.150 4.527 0.000 0.000 0.311 244 F C -1.023 174.824 175.800 0.078 0.000 1.076 244 F CA -2.100 55.998 58.000 0.163 0.000 0.937 244 F CB 0.558 39.621 39.000 0.104 0.000 1.282 244 F HN -0.343 nan 8.300 nan 0.000 0.460 245 Y N 3.735 124.100 120.300 0.108 0.000 2.308 245 Y HA 0.565 5.115 4.550 0.000 0.000 0.329 245 Y C 0.621 176.527 175.900 0.011 0.000 1.111 245 Y CA -1.514 56.529 58.100 -0.094 0.000 1.179 245 Y CB 1.135 39.398 38.460 -0.328 0.000 1.201 245 Y HN 0.750 nan 8.280 nan 0.000 0.483 246 I N -0.236 120.370 120.570 0.059 0.000 3.076 246 I HA 0.934 5.104 4.170 0.000 0.000 0.313 246 I C -0.382 175.729 176.117 -0.011 0.000 1.053 246 I CA -0.564 60.787 61.300 0.086 0.000 1.048 246 I CB 2.547 40.597 38.000 0.084 0.000 1.264 246 I HN 0.580 nan 8.210 nan 0.000 0.498 247 T N 0.797 115.340 114.554 -0.017 0.000 2.820 247 T HA 0.200 4.550 4.350 0.000 0.000 0.326 247 T C -0.892 173.785 174.700 -0.039 0.000 1.856 247 T CA -0.067 62.008 62.100 -0.043 0.000 1.023 247 T CB 0.614 69.446 68.868 -0.061 0.000 1.810 247 T HN 1.148 nan 8.240 nan 0.000 0.514 248 T N 0.946 115.476 114.554 -0.040 0.000 2.884 248 T HA 0.379 4.729 4.350 0.000 0.000 0.298 248 T C 1.734 176.406 174.700 -0.046 0.000 0.998 248 T CA -0.141 61.936 62.100 -0.037 0.000 1.124 248 T CB 0.256 69.105 68.868 -0.032 0.000 0.931 248 T HN 0.741 nan 8.240 nan 0.000 0.531 249 c N 2.190 120.760 118.600 -0.051 0.000 2.522 249 c HA 0.001 4.571 4.570 0.000 0.000 0.280 249 c C 2.353 176.407 174.090 -0.060 0.000 1.303 249 c CA 0.033 56.321 56.329 -0.068 0.000 1.709 249 c CB -1.154 41.313 42.510 -0.073 0.000 2.071 249 c HN 0.956 nan 8.230 nan 0.000 0.492 250 N N 2.748 121.422 118.700 -0.044 0.000 2.601 250 N HA -0.099 4.641 4.740 0.000 0.000 0.201 250 N C -0.005 175.490 175.510 -0.025 0.000 1.355 250 N CA 0.249 53.280 53.050 -0.033 0.000 0.880 250 N CB -0.972 37.499 38.487 -0.026 0.000 1.071 250 N HN 0.556 nan 8.380 nan 0.000 0.454 251 N N 2.615 121.299 118.700 -0.027 0.000 2.380 251 N HA -0.127 4.613 4.740 0.000 0.000 0.292 251 N C -0.533 174.972 175.510 -0.008 0.000 1.302 251 N CA -0.315 52.724 53.050 -0.018 0.000 1.007 251 N CB 0.108 38.583 38.487 -0.020 0.000 1.408 251 N HN 0.127 nan 8.380 nan 0.000 0.487 252 K N 2.520 122.917 120.400 -0.006 0.000 2.476 252 K HA -0.013 4.307 4.320 0.000 0.000 0.273 252 K C -0.442 176.162 176.600 0.007 0.000 1.056 252 K CA 0.380 56.668 56.287 0.001 0.000 1.150 252 K CB -0.027 32.473 32.500 0.000 0.000 0.838 252 K HN 0.521 nan 8.250 nan 0.000 0.486 253 D N 2.550 122.961 120.400 0.017 0.000 3.943 253 D HA -0.104 4.536 4.640 0.000 0.000 0.229 253 D C -1.175 175.149 176.300 0.039 0.000 1.096 253 D CA 0.276 54.293 54.000 0.028 0.000 1.008 253 D CB -0.249 40.569 40.800 0.030 0.000 0.746 253 D HN 0.674 nan 8.370 nan 0.000 0.348 254 M N 3.452 123.085 119.600 0.055 0.000 2.093 254 M HA 0.323 4.803 4.480 0.000 0.000 0.297 254 M C -2.245 174.133 176.300 0.130 0.000 0.938 254 M CA -1.479 53.871 55.300 0.082 0.000 0.920 254 M CB 1.948 34.576 32.600 0.047 0.000 1.517 254 M HN -0.030 nan 8.290 nan 0.000 0.427 255 P HA 0.205 nan 4.420 nan 0.000 0.275 255 P C -0.391 177.068 177.300 0.265 0.000 1.228 255 P CA -0.018 63.217 63.100 0.225 0.000 0.786 255 P CB 1.239 33.124 31.700 0.308 0.000 0.927 256 T N 1.480 116.146 114.554 0.188 0.000 2.936 256 T HA 0.522 4.872 4.350 0.000 0.000 0.282 256 T C -0.321 174.394 174.700 0.026 0.000 1.003 256 T CA -0.765 61.446 62.100 0.185 0.000 1.005 256 T CB 0.230 69.200 68.868 0.170 0.000 1.097 256 T HN 0.211 nan 8.240 nan 0.000 0.532 257 L N 3.479 124.683 121.223 -0.032 0.000 2.287 257 L HA 0.501 4.842 4.340 0.000 0.000 0.287 257 L C 0.277 177.024 176.870 -0.205 0.000 1.022 257 L CA -0.783 53.856 54.840 -0.336 0.000 0.814 257 L CB 1.329 43.057 42.059 -0.551 0.000 1.217 257 L HN 0.569 nan 8.230 nan 0.000 0.420 258 E N 3.396 123.404 120.200 -0.320 0.000 2.197 258 E HA 0.429 4.779 4.350 0.000 0.000 0.281 258 E C -1.304 175.016 176.600 -0.466 0.000 0.995 258 E CA -0.336 55.948 56.400 -0.194 0.000 0.808 258 E CB 2.067 31.718 29.700 -0.081 0.000 1.093 258 E HN 0.235 nan 8.360 nan 0.000 0.394 259 F N 2.334 122.367 119.950 0.138 0.000 2.577 259 F HA 0.263 4.791 4.527 0.000 0.000 0.344 259 F C 0.289 176.115 175.800 0.042 0.000 1.145 259 F CA -0.927 57.137 58.000 0.107 0.000 0.996 259 F CB 1.202 40.292 39.000 0.151 0.000 1.248 259 F HN -0.118 nan 8.300 nan 0.000 0.447 260 K N 2.210 122.667 120.400 0.095 0.000 2.265 260 K HA 0.415 4.735 4.320 0.000 0.000 0.267 260 K C 0.053 176.631 176.600 -0.038 0.000 0.994 260 K CA -0.338 55.937 56.287 -0.019 0.000 0.860 260 K CB 2.083 34.559 32.500 -0.040 0.000 1.099 260 K HN 0.582 nan 8.250 nan 0.000 0.448 261 S N 1.551 117.189 115.700 -0.103 0.000 2.669 261 S HA 0.375 4.845 4.470 0.000 0.000 0.270 261 S C 1.530 176.081 174.600 -0.080 0.000 1.225 261 S CA 0.246 58.394 58.200 -0.086 0.000 0.991 261 S CB 1.023 64.149 63.200 -0.123 0.000 0.987 261 S HN 0.595 nan 8.310 nan 0.000 0.552 262 A N 2.620 125.405 122.820 -0.058 0.000 1.869 262 A HA -0.157 4.163 4.320 0.000 0.000 0.218 262 A C 1.343 178.891 177.584 -0.059 0.000 1.203 262 A CA 2.506 54.513 52.037 -0.050 0.000 0.638 262 A CB -1.079 17.899 19.000 -0.036 0.000 0.831 262 A HN 0.879 nan 8.150 nan 0.000 0.450 263 N N -0.913 117.748 118.700 -0.066 0.000 2.238 263 N HA 0.181 4.921 4.740 0.000 0.000 0.235 263 N C -0.951 174.493 175.510 -0.110 0.000 1.209 263 N CA -0.217 52.791 53.050 -0.069 0.000 0.879 263 N CB 0.502 38.964 38.487 -0.041 0.000 1.136 263 N HN 0.400 nan 8.380 nan 0.000 0.517 264 N N -0.421 118.166 118.700 -0.188 0.000 2.380 264 N HA 0.468 5.208 4.740 0.000 0.000 0.290 264 N C -1.062 174.173 175.510 -0.459 0.000 1.236 264 N CA -0.253 52.584 53.050 -0.356 0.000 0.780 264 N CB 1.962 40.158 38.487 -0.485 0.000 1.438 264 N HN -0.154 nan 8.380 nan 0.000 0.491 265 T N 0.690 114.884 114.554 -0.600 0.000 3.071 265 T HA 0.514 4.864 4.350 0.000 0.000 0.311 265 T C -1.893 172.535 174.700 -0.453 0.000 1.042 265 T CA -0.415 61.435 62.100 -0.416 0.000 1.028 265 T CB -0.033 68.738 68.868 -0.160 0.000 1.068 265 T HN 0.260 nan 8.240 nan 0.000 0.451 266 Y N 2.886 123.238 120.300 0.087 0.000 2.341 266 Y HA 0.621 5.172 4.550 0.000 0.000 0.338 266 Y C 0.929 177.065 175.900 0.394 0.000 0.965 266 Y CA -0.790 57.407 58.100 0.162 0.000 1.108 266 Y CB 2.084 40.595 38.460 0.085 0.000 1.180 266 Y HN 0.718 nan 8.280 nan 0.000 0.458 267 T N 0.855 115.776 114.554 0.612 0.000 2.916 267 T HA 0.763 5.113 4.350 0.000 0.000 0.292 267 T C -1.660 173.332 174.700 0.487 0.000 1.055 267 T CA -0.842 61.539 62.100 0.467 0.000 1.009 267 T CB 1.742 70.781 68.868 0.284 0.000 1.118 267 T HN 0.335 nan 8.240 nan 0.000 0.497 268 L N 2.133 123.601 121.223 0.407 0.000 2.406 268 L HA 0.585 4.925 4.340 0.000 0.000 0.270 268 L C -0.199 176.920 176.870 0.414 0.000 0.982 268 L CA -0.452 54.622 54.840 0.389 0.000 0.843 268 L CB 1.406 43.759 42.059 0.489 0.000 1.225 268 L HN 0.818 nan 8.230 nan 0.000 0.412 269 E N 4.886 125.355 120.200 0.449 0.000 2.416 269 E HA 0.170 4.520 4.350 0.000 0.000 0.254 269 E C -1.658 175.153 176.600 0.351 0.000 1.241 269 E CA -0.930 55.696 56.400 0.376 0.000 0.969 269 E CB 0.225 30.126 29.700 0.336 0.000 0.999 269 E HN 0.369 nan 8.360 nan 0.000 0.481 270 P HA -0.126 nan 4.420 nan 0.000 0.223 270 P C 0.543 177.525 177.300 -0.531 0.000 1.151 270 P CA 1.082 63.945 63.100 -0.395 0.000 0.787 270 P CB 0.060 31.651 31.700 -0.181 0.000 0.788 271 E N -1.186 118.874 120.200 -0.234 0.000 2.418 271 E HA -0.164 4.186 4.350 0.000 0.000 0.197 271 E C 0.744 177.199 176.600 -0.241 0.000 1.026 271 E CA 0.771 57.009 56.400 -0.271 0.000 0.862 271 E CB -0.783 28.738 29.700 -0.297 0.000 0.799 271 E HN 0.306 nan 8.360 nan 0.000 0.518 272 Y N -0.185 120.137 120.300 0.036 0.000 2.457 272 Y HA 0.070 4.620 4.550 0.000 0.000 0.263 272 Y C 0.758 176.874 175.900 0.361 0.000 1.164 272 Y CA 0.046 58.252 58.100 0.178 0.000 1.274 272 Y CB 0.322 38.897 38.460 0.190 0.000 1.097 272 Y HN 0.295 nan 8.280 nan 0.000 0.523 273 Y N -4.061 116.457 120.300 0.363 0.000 2.499 273 Y HA 0.526 5.076 4.550 0.000 0.000 0.253 273 Y C -0.012 175.964 175.900 0.125 0.000 1.105 273 Y CA -0.849 57.506 58.100 0.426 0.000 1.240 273 Y CB 0.108 38.763 38.460 0.325 0.000 1.289 273 Y HN -0.212 nan 8.280 nan 0.000 0.534 274 M N 1.314 120.838 119.600 -0.126 0.000 2.662 274 M HA 0.460 4.940 4.480 0.000 0.000 0.310 274 M C -1.178 174.956 176.300 -0.278 0.000 1.204 274 M CA -0.610 54.508 55.300 -0.304 0.000 0.891 274 M CB 2.556 34.979 32.600 -0.295 0.000 1.732 274 M HN -0.032 nan 8.290 nan 0.000 0.467 275 E N 2.150 122.162 120.200 -0.314 0.000 2.287 275 E HA 0.433 4.783 4.350 0.000 0.000 0.274 275 E C -2.545 173.960 176.600 -0.158 0.000 0.896 275 E CA -1.636 54.646 56.400 -0.197 0.000 0.788 275 E CB 2.389 31.965 29.700 -0.207 0.000 1.244 275 E HN 0.236 nan 8.360 nan 0.000 0.408 276 P HA -0.148 nan 4.420 nan 0.000 0.278 276 P C 0.813 178.057 177.300 -0.092 0.000 1.259 276 P CA 0.476 63.532 63.100 -0.075 0.000 0.843 276 P CB 0.689 32.361 31.700 -0.046 0.000 0.821 277 L N 0.596 121.782 121.223 -0.062 0.000 2.513 277 L HA 0.150 4.490 4.340 0.000 0.000 0.222 277 L C 1.261 178.107 176.870 -0.040 0.000 1.096 277 L CA 0.739 55.541 54.840 -0.064 0.000 0.857 277 L CB 0.105 42.168 42.059 0.007 0.000 1.026 277 L HN 0.332 nan 8.230 nan 0.000 0.469 278 L N -2.578 118.633 121.223 -0.021 0.000 5.456 278 L HA 0.101 4.441 4.340 0.000 0.000 0.554 278 L C 0.131 177.000 176.870 -0.000 0.000 0.719 278 L CA 0.489 55.331 54.840 0.002 0.000 2.270 278 L CB -0.607 41.460 42.059 0.013 0.000 1.716 278 L HN 0.010 nan 8.230 nan 0.000 0.556 279 D N 0.417 120.813 120.400 -0.006 0.000 3.070 279 D HA -0.247 4.393 4.640 0.000 0.000 0.220 279 D C 0.976 177.276 176.300 0.000 0.000 1.176 279 D CA 1.838 55.838 54.000 0.000 0.000 0.924 279 D CB -0.480 40.325 40.800 0.008 0.000 1.124 279 D HN 0.704 nan 8.370 nan 0.000 0.411 280 I N -1.881 118.688 120.570 -0.002 0.000 5.183 280 I HA 0.269 4.439 4.170 0.000 0.000 0.343 280 I C -0.891 175.222 176.117 -0.006 0.000 1.230 280 I CA 0.943 62.241 61.300 -0.002 0.000 1.473 280 I CB 0.600 38.600 38.000 0.001 0.000 1.569 280 I HN 0.075 nan 8.210 nan 0.000 0.544 281 D N 1.849 122.244 120.400 -0.007 0.000 2.803 281 D HA 0.166 4.806 4.640 0.000 0.000 0.218 281 D C -1.404 174.887 176.300 -0.015 0.000 1.245 281 D CA -0.088 53.906 54.000 -0.010 0.000 0.821 281 D CB 1.844 42.640 40.800 -0.007 0.000 1.626 281 D HN 0.192 nan 8.370 nan 0.000 0.487 282 D N 1.520 121.908 120.400 -0.020 0.000 2.587 282 D HA 0.087 4.727 4.640 0.000 0.000 0.233 282 D C 1.107 177.389 176.300 -0.029 0.000 1.213 282 D CA -0.287 53.696 54.000 -0.028 0.000 0.827 282 D CB 0.863 41.644 40.800 -0.032 0.000 1.006 282 D HN 0.286 nan 8.370 nan 0.000 0.490 283 T N -0.668 113.872 114.554 -0.022 0.000 2.770 283 T HA 0.099 4.450 4.350 0.000 0.000 0.258 283 T C 0.646 175.332 174.700 -0.023 0.000 1.039 283 T CA 0.529 62.617 62.100 -0.020 0.000 1.143 283 T CB -0.114 68.746 68.868 -0.013 0.000 0.866 283 T HN 0.167 nan 8.240 nan 0.000 0.428 284 L N 0.757 121.968 121.223 -0.019 0.000 2.344 284 L HA 0.553 4.893 4.340 0.000 0.000 0.272 284 L C -0.638 176.213 176.870 -0.031 0.000 1.035 284 L CA -1.108 53.722 54.840 -0.018 0.000 0.807 284 L CB 1.790 43.850 42.059 0.002 0.000 1.237 284 L HN 0.285 nan 8.230 nan 0.000 0.442 285 c N 2.469 121.047 118.600 -0.038 0.000 2.802 285 c HA 0.569 5.139 4.570 0.000 0.000 0.307 285 c C -0.050 174.002 174.090 -0.063 0.000 1.222 285 c CA -0.807 55.477 56.329 -0.074 0.000 1.580 285 c CB 2.077 44.528 42.510 -0.097 0.000 2.119 285 c HN 0.845 nan 8.230 nan 0.000 0.479 286 M N 3.608 123.116 119.600 -0.154 0.000 2.205 286 M HA 0.613 5.093 4.480 0.000 0.000 0.344 286 M C -1.538 174.615 176.300 -0.245 0.000 1.085 286 M CA -0.208 54.982 55.300 -0.182 0.000 1.001 286 M CB 0.604 32.901 32.600 -0.504 0.000 1.626 286 M HN 0.601 nan 8.290 nan 0.000 0.442 287 L N 4.561 125.743 121.223 -0.068 0.000 2.375 287 L HA 0.235 4.575 4.340 0.000 0.000 0.271 287 L C -0.405 176.461 176.870 -0.006 0.000 1.107 287 L CA -0.305 54.529 54.840 -0.010 0.000 0.806 287 L CB 0.923 43.071 42.059 0.149 0.000 1.146 287 L HN 0.821 nan 8.230 nan 0.000 0.447 288 Y N 1.773 122.233 120.300 0.266 0.000 2.470 288 Y HA 0.301 4.851 4.550 0.000 0.000 0.284 288 Y C 0.339 176.363 175.900 0.206 0.000 1.188 288 Y CA -0.472 57.756 58.100 0.213 0.000 1.269 288 Y CB 0.164 38.746 38.460 0.204 0.000 1.094 288 Y HN 0.366 nan 8.280 nan 0.000 0.518 289 I N 1.443 122.225 120.570 0.353 0.000 2.385 289 I HA 0.338 4.508 4.170 0.000 0.000 0.294 289 I C -0.543 175.701 176.117 0.212 0.000 0.988 289 I CA -0.436 61.032 61.300 0.281 0.000 1.265 289 I CB 1.471 39.687 38.000 0.360 0.000 1.388 289 I HN -0.048 nan 8.210 nan 0.000 0.480 290 L N 6.979 128.256 121.223 0.091 0.000 2.472 290 L HA 0.469 4.809 4.340 0.000 0.000 0.260 290 L C -2.672 174.161 176.870 -0.062 0.000 0.963 290 L CA -1.794 53.063 54.840 0.028 0.000 0.829 290 L CB 3.042 45.171 42.059 0.117 0.000 1.348 290 L HN 0.315 nan 8.230 nan 0.000 0.408 291 P HA 0.258 nan 4.420 nan 0.000 0.287 291 P C -1.125 176.157 177.300 -0.031 0.000 1.294 291 P CA -0.247 62.789 63.100 -0.106 0.000 0.776 291 P CB 1.546 33.191 31.700 -0.093 0.000 0.889 292 V N 3.448 123.331 119.914 -0.053 0.000 2.841 292 V HA 0.288 4.408 4.120 0.000 0.000 0.310 292 V C -0.075 176.002 176.094 -0.028 0.000 1.090 292 V CA -0.461 61.828 62.300 -0.018 0.000 0.930 292 V CB 2.499 34.318 31.823 -0.008 0.000 1.014 292 V HN 0.383 nan 8.190 nan 0.000 0.425 293 D N 3.330 123.727 120.400 -0.006 0.000 2.772 293 D HA 0.351 4.992 4.640 0.000 0.000 0.273 293 D C 0.825 177.125 176.300 0.000 0.000 1.233 293 D CA -0.099 53.899 54.000 -0.004 0.000 0.984 293 D CB 1.194 41.996 40.800 0.004 0.000 1.000 293 D HN 0.355 nan 8.370 nan 0.000 0.514 294 I N -0.057 120.509 120.570 -0.006 0.000 2.094 294 I HA -0.171 3.999 4.170 0.000 0.000 0.234 294 I C 1.249 177.360 176.117 -0.010 0.000 1.063 294 I CA 1.456 62.750 61.300 -0.010 0.000 1.328 294 I CB 0.057 38.035 38.000 -0.036 0.000 1.058 294 I HN 0.046 nan 8.210 nan 0.000 0.400 295 D N -0.771 119.620 120.400 -0.015 0.000 2.726 295 D HA 0.255 4.895 4.640 0.000 0.000 0.241 295 D C 0.829 177.124 176.300 -0.007 0.000 1.150 295 D CA -0.305 53.685 54.000 -0.016 0.000 1.089 295 D CB 0.595 41.376 40.800 -0.031 0.000 1.260 295 D HN 0.026 nan 8.370 nan 0.000 0.637 296 K N 0.007 120.399 120.400 -0.014 0.000 2.374 296 K HA 0.109 4.429 4.320 0.000 0.000 0.202 296 K C 0.213 176.801 176.600 -0.021 0.000 1.040 296 K CA 0.241 56.521 56.287 -0.012 0.000 1.085 296 K CB 0.352 32.841 32.500 -0.019 0.000 0.873 296 K HN 0.301 nan 8.250 nan 0.000 0.539 297 N N 0.205 118.888 118.700 -0.028 0.000 2.381 297 N HA 0.052 4.792 4.740 0.000 0.000 0.257 297 N C -1.140 174.325 175.510 -0.074 0.000 1.409 297 N CA -0.374 52.625 53.050 -0.086 0.000 0.836 297 N CB 0.533 38.950 38.487 -0.117 0.000 1.384 297 N HN -0.169 nan 8.380 nan 0.000 0.490 298 T N 1.198 115.792 114.554 0.067 0.000 2.786 298 T HA 0.526 4.876 4.350 0.000 0.000 0.283 298 T C -0.681 174.225 174.700 0.342 0.000 0.992 298 T CA -0.250 61.903 62.100 0.088 0.000 0.954 298 T CB 1.065 69.925 68.868 -0.014 0.000 0.934 298 T HN 0.058 nan 8.240 nan 0.000 0.440 299 F N 1.806 121.691 119.950 -0.108 0.000 2.613 299 F HA 0.731 5.258 4.527 0.000 0.000 0.342 299 F C 0.067 175.824 175.800 -0.072 0.000 1.066 299 F CA -1.556 56.404 58.000 -0.067 0.000 1.002 299 F CB 1.633 40.623 39.000 -0.015 0.000 1.319 299 F HN 0.230 nan 8.300 nan 0.000 0.495 300 I N 2.616 123.267 120.570 0.134 0.000 2.571 300 I HA 0.286 4.456 4.170 0.000 0.000 0.289 300 I C -1.355 174.780 176.117 0.030 0.000 1.115 300 I CA -0.530 60.797 61.300 0.045 0.000 1.045 300 I CB 2.373 40.382 38.000 0.014 0.000 1.238 300 I HN 0.277 nan 8.210 nan 0.000 0.424 301 L N 5.653 126.859 121.223 -0.029 0.000 2.295 301 L HA 0.611 4.951 4.340 0.000 0.000 0.281 301 L C 0.570 177.442 176.870 0.005 0.000 1.018 301 L CA -0.266 54.526 54.840 -0.081 0.000 0.841 301 L CB 1.401 43.232 42.059 -0.379 0.000 1.218 301 L HN 0.759 nan 8.230 nan 0.000 0.424 302 G N 0.974 109.794 108.800 0.035 0.000 2.671 302 G HA2 0.219 4.179 3.960 0.000 0.000 0.275 302 G HA3 0.219 4.179 3.960 0.000 0.000 0.275 302 G C 0.393 175.321 174.900 0.045 0.000 1.368 302 G CA -0.272 44.836 45.100 0.014 0.000 1.044 302 G HN 0.588 nan 8.290 nan 0.000 0.543 303 D N 0.401 120.797 120.400 -0.006 0.000 2.347 303 D HA -0.197 4.443 4.640 0.000 0.000 0.189 303 D C -0.217 176.117 176.300 0.056 0.000 1.020 303 D CA 1.933 55.951 54.000 0.030 0.000 0.875 303 D CB -1.699 39.082 40.800 -0.032 0.000 0.928 303 D HN 0.160 nan 8.370 nan 0.000 0.454 304 P HA -0.180 nan 4.420 nan 0.000 0.218 304 P C 1.614 179.046 177.300 0.220 0.000 1.154 304 P CA 0.998 64.172 63.100 0.124 0.000 0.872 304 P CB -0.224 31.573 31.700 0.161 0.000 0.790 305 F N -0.956 119.027 119.950 0.054 0.000 2.031 305 F HA -0.188 4.339 4.527 0.000 0.000 0.295 305 F C 2.314 178.132 175.800 0.030 0.000 1.133 305 F CA 1.543 59.572 58.000 0.049 0.000 1.188 305 F CB -0.482 38.532 39.000 0.023 0.000 0.974 305 F HN -0.254 nan 8.300 nan 0.000 0.473 306 M N 0.026 119.691 119.600 0.108 0.000 2.267 306 M HA -0.209 4.272 4.480 0.000 0.000 0.263 306 M C 1.954 178.235 176.300 -0.033 0.000 1.063 306 M CA 1.486 56.790 55.300 0.007 0.000 1.090 306 M CB -0.319 32.318 32.600 0.061 0.000 1.392 306 M HN 0.033 nan 8.290 nan 0.000 0.422 307 R N -0.086 120.410 120.500 -0.007 0.000 2.103 307 R HA -0.183 4.157 4.340 0.000 0.000 0.242 307 R C 2.246 178.515 176.300 -0.052 0.000 1.142 307 R CA 1.545 57.651 56.100 0.010 0.000 0.960 307 R CB -0.300 30.072 30.300 0.121 0.000 0.858 307 R HN 0.362 nan 8.270 nan 0.000 0.439 308 K N -0.610 119.618 120.400 -0.287 0.000 2.168 308 K HA 0.006 4.326 4.320 0.000 0.000 0.201 308 K C -0.327 175.921 176.600 -0.588 0.000 1.049 308 K CA 0.615 56.533 56.287 -0.614 0.000 0.974 308 K CB 0.426 32.118 32.500 -1.347 0.000 0.792 308 K HN 0.059 nan 8.250 nan 0.000 0.463 309 Y N 0.503 120.569 120.300 -0.391 0.000 2.334 309 Y HA 0.207 4.757 4.550 0.000 0.000 0.336 309 Y C -0.505 175.298 175.900 -0.163 0.000 0.960 309 Y CA -1.360 56.545 58.100 -0.326 0.000 1.164 309 Y CB 0.906 38.974 38.460 -0.653 0.000 1.155 309 Y HN -0.036 nan 8.280 nan 0.000 0.478 310 F N 5.120 125.098 119.950 0.047 0.000 2.590 310 F HA 0.150 4.677 4.527 0.000 0.000 0.389 310 F C 0.384 176.100 175.800 -0.140 0.000 1.049 310 F CA -0.060 57.964 58.000 0.040 0.000 1.199 310 F CB 0.407 39.477 39.000 0.116 0.000 1.058 310 F HN 0.482 nan 8.300 nan 0.000 0.556 311 T N 3.916 117.988 114.554 -0.803 0.000 2.888 311 T HA 0.721 5.072 4.350 0.000 0.000 0.284 311 T C -0.784 173.166 174.700 -1.249 0.000 1.017 311 T CA -0.925 60.562 62.100 -1.023 0.000 1.022 311 T CB 1.767 70.201 68.868 -0.722 0.000 1.013 311 T HN 0.398 nan 8.240 nan 0.000 0.465 312 V N 2.551 121.643 119.914 -1.370 0.000 2.540 312 V HA 0.561 4.681 4.120 0.000 0.000 0.302 312 V C -1.169 174.169 176.094 -1.260 0.000 1.035 312 V CA -0.952 60.715 62.300 -1.054 0.000 0.873 312 V CB 1.178 32.541 31.823 -0.766 0.000 0.992 312 V HN 0.908 nan 8.190 nan 0.000 0.428 313 F N 2.412 121.813 119.950 -0.915 0.000 2.427 313 F HA 0.499 5.026 4.527 0.000 0.000 0.348 313 F C 0.173 175.458 175.800 -0.859 0.000 1.125 313 F CA -0.474 56.739 58.000 -1.312 0.000 0.989 313 F CB 1.555 38.931 39.000 -2.708 0.000 1.165 313 F HN 0.391 nan 8.300 nan 0.000 0.442 314 D N 3.466 123.783 120.400 -0.138 0.000 2.461 314 D HA 0.148 4.789 4.640 0.000 0.000 0.240 314 D C 0.488 176.985 176.300 0.328 0.000 1.094 314 D CA -0.223 53.823 54.000 0.077 0.000 0.868 314 D CB 0.697 41.583 40.800 0.144 0.000 1.062 314 D HN 0.510 nan 8.370 nan 0.000 0.530 315 Y N 2.049 122.526 120.300 0.295 0.000 2.014 315 Y HA -0.277 4.273 4.550 0.000 0.000 0.270 315 Y C 2.098 178.194 175.900 0.326 0.000 1.145 315 Y CA 1.296 59.532 58.100 0.227 0.000 1.106 315 Y CB 0.174 38.645 38.460 0.018 0.000 0.968 315 Y HN 0.413 nan 8.280 nan 0.000 0.484 316 D N 0.180 120.815 120.400 0.393 0.000 2.106 316 D HA -0.230 4.410 4.640 0.000 0.000 0.191 316 D C 1.840 178.276 176.300 0.226 0.000 0.997 316 D CA 1.634 55.789 54.000 0.260 0.000 0.834 316 D CB -0.535 40.369 40.800 0.173 0.000 0.956 316 D HN 0.207 nan 8.370 nan 0.000 0.448 317 K N 0.923 121.447 120.400 0.206 0.000 2.519 317 K HA -0.143 4.177 4.320 0.000 0.000 0.196 317 K C 0.267 176.986 176.600 0.198 0.000 1.041 317 K CA 0.321 56.702 56.287 0.156 0.000 0.954 317 K CB -0.097 32.477 32.500 0.123 0.000 0.774 317 K HN 0.082 nan 8.250 nan 0.000 0.480 318 E N 0.383 120.769 120.200 0.311 0.000 2.238 318 E HA -0.267 4.083 4.350 0.000 0.000 0.219 318 E C -1.177 175.579 176.600 0.260 0.000 1.275 318 E CA 0.634 57.219 56.400 0.307 0.000 0.714 318 E CB -1.149 28.622 29.700 0.118 0.000 1.154 318 E HN 0.356 nan 8.360 nan 0.000 0.363 319 S N -0.111 115.819 115.700 0.383 0.000 2.643 319 S HA 0.695 5.165 4.470 0.000 0.000 0.270 319 S C -1.117 173.711 174.600 0.381 0.000 1.166 319 S CA -0.612 57.804 58.200 0.359 0.000 0.815 319 S CB 1.853 65.212 63.200 0.266 0.000 1.139 319 S HN 0.395 nan 8.310 nan 0.000 0.472 320 I N 1.411 122.142 120.570 0.269 0.000 2.498 320 I HA 0.759 4.929 4.170 0.000 0.000 0.290 320 I C 0.044 176.051 176.117 -0.184 0.000 1.032 320 I CA -0.566 60.659 61.300 -0.124 0.000 1.073 320 I CB 1.523 39.309 38.000 -0.356 0.000 1.251 320 I HN 0.906 nan 8.210 nan 0.000 0.426 321 G N 6.055 114.436 108.800 -0.699 0.000 2.367 321 G HA2 0.600 4.561 3.960 0.000 0.000 0.314 321 G HA3 0.600 4.561 3.960 0.000 0.000 0.314 321 G C -1.472 172.781 174.900 -1.077 0.000 1.130 321 G CA -0.296 44.223 45.100 -0.968 0.000 0.864 321 G HN 0.447 nan 8.290 nan 0.000 0.486 322 F N 0.323 119.890 119.950 -0.638 0.000 2.563 322 F HA 0.816 5.343 4.527 0.000 0.000 0.316 322 F C 0.395 176.009 175.800 -0.311 0.000 1.076 322 F CA -0.657 57.034 58.000 -0.514 0.000 0.921 322 F CB 2.686 41.302 39.000 -0.639 0.000 1.209 322 F HN 0.784 nan 8.300 nan 0.000 0.462 323 A N 0.676 123.496 122.820 0.000 0.000 2.581 323 A HA 0.600 4.920 4.320 0.000 0.000 0.294 323 A C -1.784 176.038 177.584 0.396 0.000 1.035 323 A CA -0.845 51.310 52.037 0.197 0.000 0.684 323 A CB 0.446 19.486 19.000 0.067 0.000 1.282 323 A HN 0.476 nan 8.150 nan 0.000 0.417 324 V N 1.333 121.503 119.914 0.427 0.000 2.655 324 V HA 0.450 4.570 4.120 0.000 0.000 0.300 324 V C 1.094 177.342 176.094 0.256 0.000 1.044 324 V CA 0.650 63.113 62.300 0.271 0.000 1.095 324 V CB 0.808 32.739 31.823 0.180 0.000 0.952 324 V HN 1.538 nan 8.190 nan 0.000 0.485 325 A N 4.416 127.351 122.820 0.191 0.000 2.264 325 A HA 0.610 4.930 4.320 0.000 0.000 0.304 325 A C 0.183 177.875 177.584 0.181 0.000 1.100 325 A CA -0.776 51.424 52.037 0.272 0.000 0.839 325 A CB 0.410 19.654 19.000 0.405 0.000 1.121 325 A HN 0.754 nan 8.150 nan 0.000 0.496 326 K N 2.626 123.101 120.400 0.125 0.000 2.245 326 K HA 0.114 4.434 4.320 0.000 0.000 0.281 326 K C 0.021 176.709 176.600 0.147 0.000 1.079 326 K CA 0.639 56.961 56.287 0.057 0.000 1.000 326 K CB -1.016 31.440 32.500 -0.072 0.000 1.038 326 K HN 0.768 nan 8.250 nan 0.000 0.430 327 N N 0.000 118.769 118.700 0.115 0.000 1.763 327 N HA 0.000 4.740 4.740 0.000 0.000 0.220 327 N CA 0.000 53.121 53.050 0.119 0.000 0.885 327 N CB 0.000 38.546 38.487 0.098 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667