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 3e47_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.960 174.900 0.101 0.000 0.946 5 G CA 0.000 45.136 45.100 0.061 0.000 0.502 6 T N -4.285 110.237 114.554 -0.053 0.000 2.669 6 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 6 T C 0.980 175.529 174.700 -0.252 0.000 1.019 6 T CA 0.482 62.550 62.100 -0.055 0.000 1.039 6 T CB 1.465 70.323 68.868 -0.016 0.000 1.374 6 T HN 2.598 nan 8.240 nan 0.000 0.523 7 G N -0.758 107.941 108.800 -0.167 0.000 2.195 7 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.224 7 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.224 7 G C 0.541 175.338 174.900 -0.171 0.000 0.990 7 G CA 0.273 45.266 45.100 -0.179 0.000 0.639 7 G HN 0.750 nan 8.290 nan 0.000 0.514 8 Y N 1.907 122.156 120.300 -0.085 0.000 2.556 8 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 8 Y C 2.257 178.116 175.900 -0.067 0.000 1.149 8 Y CA 1.609 59.680 58.100 -0.048 0.000 1.329 8 Y CB 0.142 38.593 38.460 -0.015 0.000 0.975 8 Y HN 0.526 nan 8.280 nan 0.000 0.561 9 D N -1.454 118.926 120.400 -0.035 0.000 2.440 9 D HA 0.045 4.685 4.640 -0.000 0.000 0.216 9 D C 1.065 177.304 176.300 -0.103 0.000 1.150 9 D CA 0.207 54.134 54.000 -0.121 0.000 0.832 9 D CB -0.482 40.152 40.800 -0.276 0.000 0.992 9 D HN 0.349 nan 8.370 nan 0.000 0.502 10 L N -0.439 120.751 121.223 -0.055 0.000 2.316 10 L HA 0.179 4.519 4.340 -0.000 0.000 0.207 10 L C 1.085 177.932 176.870 -0.040 0.000 1.070 10 L CA 0.304 55.122 54.840 -0.037 0.000 0.820 10 L CB 0.069 42.107 42.059 -0.036 0.000 0.992 10 L HN -0.141 nan 8.230 nan 0.000 0.466 11 S N -0.269 115.406 115.700 -0.042 0.000 2.608 11 S HA 0.188 4.658 4.470 -0.000 0.000 0.291 11 S C 0.575 175.143 174.600 -0.054 0.000 1.146 11 S CA -0.637 57.538 58.200 -0.041 0.000 1.043 11 S CB 1.807 64.986 63.200 -0.035 0.000 1.037 11 S HN 0.139 nan 8.310 nan 0.000 0.520 12 N N 2.195 120.856 118.700 -0.064 0.000 2.063 12 N HA -0.123 4.617 4.740 -0.000 0.000 0.192 12 N C 1.590 177.026 175.510 -0.123 0.000 1.071 12 N CA 2.136 55.133 53.050 -0.088 0.000 0.858 12 N CB -0.784 37.653 38.487 -0.084 0.000 1.050 12 N HN 0.613 nan 8.380 nan 0.000 0.434 13 S N 0.034 115.646 115.700 -0.146 0.000 2.693 13 S HA 0.007 4.477 4.470 -0.000 0.000 0.243 13 S C 0.557 174.998 174.600 -0.264 0.000 0.973 13 S CA -0.168 57.892 58.200 -0.234 0.000 0.969 13 S CB -1.052 62.008 63.200 -0.234 0.000 0.771 13 S HN 0.140 nan 8.310 nan 0.000 0.542 14 V N 2.627 122.452 119.914 -0.148 0.000 2.461 14 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 14 V C 0.061 176.155 176.094 0.000 0.000 1.047 14 V CA -0.696 61.576 62.300 -0.047 0.000 0.955 14 V CB -0.284 31.577 31.823 0.064 0.000 0.988 14 V HN 0.324 nan 8.190 nan 0.000 0.471 15 F N 3.491 123.490 119.950 0.083 0.000 2.443 15 F HA 0.364 4.891 4.527 -0.000 0.000 0.353 15 F C 1.103 176.946 175.800 0.072 0.000 1.101 15 F CA -0.075 57.956 58.000 0.053 0.000 1.226 15 F CB 1.247 40.257 39.000 0.017 0.000 1.140 15 F HN 0.616 nan 8.300 nan 0.000 0.557 16 S N 3.082 118.926 115.700 0.239 0.000 2.672 16 S HA 0.397 4.867 4.470 -0.000 0.000 0.276 16 S C -2.121 172.338 174.600 -0.234 0.000 1.207 16 S CA -1.418 56.723 58.200 -0.099 0.000 1.002 16 S CB 1.306 64.672 63.200 0.277 0.000 0.998 16 S HN 0.371 nan 8.310 nan 0.000 0.542 17 P HA 0.084 nan 4.420 nan 0.000 0.235 17 P C 0.204 177.423 177.300 -0.135 0.000 1.166 17 P CA 1.121 64.052 63.100 -0.281 0.000 0.760 17 P CB -0.625 30.901 31.700 -0.291 0.000 0.815 18 G N -2.165 106.623 108.800 -0.020 0.000 2.687 18 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 18 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 18 G C 0.842 175.729 174.900 -0.021 0.000 1.416 18 G CA -0.082 45.004 45.100 -0.024 0.000 1.005 18 G HN 0.094 nan 8.290 nan 0.000 0.509 19 G N 1.469 110.227 108.800 -0.070 0.000 2.485 19 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.255 19 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.255 19 G C 1.161 176.111 174.900 0.084 0.000 0.992 19 G CA 1.971 47.019 45.100 -0.087 0.000 0.643 19 G HN 1.521 nan 8.290 nan 0.000 0.565 20 K N -3.235 117.203 120.400 0.062 0.000 8.205 20 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 20 K C 0.966 177.703 176.600 0.228 0.000 1.558 20 K CA 0.783 57.142 56.287 0.120 0.000 0.993 20 K CB -1.560 31.005 32.500 0.109 0.000 0.397 20 K HN 0.503 nan 8.250 nan 0.000 0.493 21 N N 0.352 118.956 118.700 -0.161 0.000 2.456 21 N HA -0.266 4.474 4.740 -0.000 0.000 0.236 21 N C 0.829 176.303 175.510 -0.060 0.000 1.299 21 N CA 1.587 54.584 53.050 -0.088 0.000 0.822 21 N CB -0.597 37.853 38.487 -0.062 0.000 1.240 21 N HN 0.313 nan 8.380 nan 0.000 0.595 22 F N 0.168 120.037 119.950 -0.136 0.000 2.115 22 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 22 F C 2.535 178.003 175.800 -0.553 0.000 1.092 22 F CA 1.448 59.265 58.000 -0.304 0.000 1.245 22 F CB -0.221 38.549 39.000 -0.383 0.000 0.995 22 F HN 0.214 nan 8.300 nan 0.000 0.481 23 Q N 0.058 119.691 119.800 -0.279 0.000 2.135 23 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 23 Q C 2.571 178.518 176.000 -0.088 0.000 0.981 23 Q CA 1.412 57.064 55.803 -0.251 0.000 0.856 23 Q CB -0.753 27.899 28.738 -0.144 0.000 0.902 23 Q HN 0.333 nan 8.270 nan 0.000 0.425 24 V N 0.933 120.804 119.914 -0.072 0.000 2.358 24 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 24 V C 2.102 178.223 176.094 0.044 0.000 1.047 24 V CA 1.697 63.988 62.300 -0.015 0.000 1.035 24 V CB -0.422 31.380 31.823 -0.035 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 E N -0.781 119.443 120.200 0.039 0.000 2.110 25 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 25 E C 2.200 178.982 176.600 0.303 0.000 0.988 25 E CA 1.459 57.935 56.400 0.128 0.000 0.804 25 E CB -0.173 29.571 29.700 0.072 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.355 120.696 120.300 0.068 0.000 2.293 26 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 26 Y C 2.310 178.238 175.900 0.047 0.000 1.137 26 Y CA 0.534 58.678 58.100 0.072 0.000 1.202 26 Y CB -0.975 37.535 38.460 0.083 0.000 0.990 26 Y HN 0.030 nan 8.280 nan 0.000 0.537 27 A N -0.222 122.722 122.820 0.207 0.000 1.877 27 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 27 A C 2.506 180.154 177.584 0.108 0.000 1.186 27 A CA 1.920 54.029 52.037 0.120 0.000 0.620 27 A CB -1.215 17.830 19.000 0.076 0.000 0.822 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 V N 0.654 120.633 119.914 0.110 0.000 2.453 28 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 28 V C 2.546 178.690 176.094 0.084 0.000 1.068 28 V CA 2.275 64.632 62.300 0.094 0.000 1.070 28 V CB -0.662 31.215 31.823 0.090 0.000 0.664 28 V HN 0.442 nan 8.190 nan 0.000 0.461 29 K N 0.331 120.783 120.400 0.087 0.000 2.063 29 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 29 K C 2.278 178.908 176.600 0.050 0.000 1.048 29 K CA 1.670 57.990 56.287 0.055 0.000 0.928 29 K CB -0.828 31.687 32.500 0.025 0.000 0.713 29 K HN 0.513 nan 8.250 nan 0.000 0.442 30 A N 0.940 123.796 122.820 0.061 0.000 2.019 30 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 30 A C 2.441 180.063 177.584 0.063 0.000 1.164 30 A CA 1.296 53.366 52.037 0.056 0.000 0.644 30 A CB -0.435 18.600 19.000 0.058 0.000 0.805 30 A HN 0.070 nan 8.150 nan 0.000 0.449 31 V N 0.173 120.130 119.914 0.071 0.000 2.379 31 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 31 V C 2.301 178.436 176.094 0.069 0.000 1.044 31 V CA 2.121 64.468 62.300 0.079 0.000 1.036 31 V CB -0.842 31.032 31.823 0.086 0.000 0.664 31 V HN 0.660 nan 8.190 nan 0.000 0.453 32 E N 0.471 120.707 120.200 0.059 0.000 2.150 32 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 32 E C 1.938 178.562 176.600 0.040 0.000 0.985 32 E CA 0.942 57.371 56.400 0.048 0.000 0.814 32 E CB -0.325 29.400 29.700 0.041 0.000 0.752 32 E HN 0.571 nan 8.360 nan 0.000 0.466 33 N N 1.231 119.955 118.700 0.039 0.000 2.571 33 N HA -0.059 4.681 4.740 -0.000 0.000 0.189 33 N C 0.364 175.899 175.510 0.040 0.000 1.154 33 N CA 0.324 53.394 53.050 0.033 0.000 0.907 33 N CB 0.197 38.701 38.487 0.029 0.000 0.977 33 N HN 0.046 nan 8.380 nan 0.000 0.449 34 G N -0.730 108.101 108.800 0.052 0.000 2.511 34 G HA2 0.273 4.233 3.960 -0.000 0.000 0.316 34 G HA3 0.273 4.233 3.960 -0.000 0.000 0.316 34 G C -0.426 174.507 174.900 0.055 0.000 1.210 34 G CA -0.322 44.814 45.100 0.061 0.000 0.969 34 G HN 0.062 nan 8.290 nan 0.000 0.492 35 T N -0.164 114.426 114.554 0.060 0.000 2.856 35 T HA 0.287 4.637 4.350 -0.000 0.000 0.329 35 T C 0.912 175.639 174.700 0.046 0.000 1.094 35 T CA 0.658 62.788 62.100 0.051 0.000 1.112 35 T CB 0.638 69.539 68.868 0.056 0.000 1.009 35 T HN 0.682 nan 8.240 nan 0.000 0.550 36 T N 0.985 115.558 114.554 0.032 0.000 2.909 36 T HA 0.591 4.941 4.350 -0.000 0.000 0.286 36 T C -0.444 174.276 174.700 0.033 0.000 1.002 36 T CA -0.631 61.487 62.100 0.031 0.000 1.074 36 T CB 0.458 69.336 68.868 0.016 0.000 0.984 36 T HN 0.721 nan 8.240 nan 0.000 0.495 37 S N 4.578 120.302 115.700 0.040 0.000 2.556 37 S HA 0.779 5.249 4.470 -0.000 0.000 0.271 37 S C -0.738 173.892 174.600 0.051 0.000 1.135 37 S CA -0.945 57.281 58.200 0.043 0.000 0.858 37 S CB 1.477 64.698 63.200 0.036 0.000 1.114 37 S HN 1.083 nan 8.310 nan 0.000 0.468 38 I N -1.936 118.669 120.570 0.059 0.000 3.354 38 I HA 0.993 5.163 4.170 -0.000 0.000 0.316 38 I C -0.555 175.596 176.117 0.056 0.000 1.182 38 I CA -1.035 60.294 61.300 0.047 0.000 0.942 38 I CB 1.466 39.483 38.000 0.028 0.000 1.299 38 I HN 1.020 nan 8.210 nan 0.000 0.473 39 G N 2.154 110.953 108.800 -0.001 0.000 2.731 39 G HA2 0.690 4.650 3.960 -0.000 0.000 0.298 39 G HA3 0.690 4.650 3.960 -0.000 0.000 0.298 39 G C -1.632 173.192 174.900 -0.125 0.000 1.424 39 G CA -0.536 44.504 45.100 -0.101 0.000 1.029 39 G HN 0.583 nan 8.290 nan 0.000 0.518 40 I N 1.520 121.968 120.570 -0.204 0.000 2.439 40 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 40 I C 0.017 176.040 176.117 -0.156 0.000 1.021 40 I CA -0.792 60.429 61.300 -0.131 0.000 1.091 40 I CB 2.342 40.282 38.000 -0.099 0.000 1.242 40 I HN 0.336 nan 8.210 nan 0.000 0.439 41 K N 6.700 127.038 120.400 -0.103 0.000 2.276 41 K HA 0.415 4.735 4.320 -0.000 0.000 0.285 41 K C -0.053 176.506 176.600 -0.069 0.000 1.062 41 K CA -0.500 55.731 56.287 -0.092 0.000 0.918 41 K CB 0.837 33.295 32.500 -0.070 0.000 1.055 41 K HN 0.882 nan 8.250 nan 0.000 0.477 42 C N 1.924 121.188 119.300 -0.061 0.000 2.576 42 C HA 0.326 4.786 4.460 -0.000 0.000 0.394 42 C C 1.606 176.572 174.990 -0.040 0.000 1.876 42 C CA -0.317 58.677 59.018 -0.040 0.000 1.858 42 C CB -0.221 27.509 27.740 -0.018 0.000 1.943 42 C HN 1.007 nan 8.230 nan 0.000 0.479 43 N N 0.465 119.147 118.700 -0.030 0.000 2.512 43 N HA -0.047 4.693 4.740 -0.000 0.000 0.183 43 N C 0.068 175.557 175.510 -0.034 0.000 1.073 43 N CA 1.172 54.203 53.050 -0.032 0.000 0.911 43 N CB -0.255 38.217 38.487 -0.024 0.000 0.964 43 N HN 0.899 nan 8.380 nan 0.000 0.447 44 D N -1.196 119.185 120.400 -0.032 0.000 2.881 44 D HA 0.249 4.889 4.640 -0.000 0.000 0.325 44 D C 0.219 176.499 176.300 -0.033 0.000 1.621 44 D CA -0.410 53.570 54.000 -0.034 0.000 0.785 44 D CB 0.295 41.074 40.800 -0.034 0.000 1.233 44 D HN 0.267 nan 8.370 nan 0.000 0.447 45 G N -0.685 108.098 108.800 -0.029 0.000 2.360 45 G HA2 0.528 4.488 3.960 -0.000 0.000 0.276 45 G HA3 0.528 4.488 3.960 -0.000 0.000 0.276 45 G C -1.585 173.297 174.900 -0.030 0.000 1.256 45 G CA 0.009 45.101 45.100 -0.014 0.000 0.890 45 G HN 0.835 nan 8.290 nan 0.000 0.486 46 V N -3.138 116.752 119.914 -0.041 0.000 3.147 46 V HA 0.922 5.042 4.120 -0.000 0.000 0.306 46 V C -0.861 175.064 176.094 -0.283 0.000 1.209 46 V CA -1.020 61.159 62.300 -0.202 0.000 1.023 46 V CB 1.407 33.050 31.823 -0.301 0.000 1.059 46 V HN 1.212 nan 8.190 nan 0.000 0.435 47 V N 1.943 121.567 119.914 -0.483 0.000 2.735 47 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 47 V C -1.034 174.650 176.094 -0.683 0.000 1.061 47 V CA -0.284 61.794 62.300 -0.370 0.000 0.913 47 V CB 1.820 33.546 31.823 -0.162 0.000 1.005 47 V HN 0.814 nan 8.190 nan 0.000 0.428 48 F N 2.008 121.963 119.950 0.009 0.000 2.546 48 F HA 0.904 5.431 4.527 -0.000 0.000 0.320 48 F C 0.289 176.053 175.800 -0.060 0.000 1.076 48 F CA -0.584 57.407 58.000 -0.015 0.000 0.928 48 F CB 2.285 41.287 39.000 0.004 0.000 1.189 48 F HN 0.634 nan 8.300 nan 0.000 0.465 49 A N 1.653 124.540 122.820 0.110 0.000 2.574 49 A HA 0.811 5.130 4.320 -0.000 0.000 0.297 49 A C -2.052 175.562 177.584 0.051 0.000 1.062 49 A CA -0.783 51.282 52.037 0.047 0.000 0.686 49 A CB 1.891 20.908 19.000 0.028 0.000 1.285 49 A HN 0.772 nan 8.150 nan 0.000 0.403 50 V N 1.071 121.009 119.914 0.039 0.000 3.012 50 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 50 V C -0.569 175.561 176.094 0.061 0.000 1.166 50 V CA -0.468 61.853 62.300 0.035 0.000 0.974 50 V CB 1.886 33.708 31.823 -0.003 0.000 1.040 50 V HN 1.126 nan 8.190 nan 0.000 0.428 51 E N 4.584 124.819 120.200 0.060 0.000 2.313 51 E HA 0.406 4.756 4.350 -0.000 0.000 0.276 51 E C -0.984 175.671 176.600 0.093 0.000 1.031 51 E CA -0.484 55.969 56.400 0.090 0.000 0.857 51 E CB 0.960 30.656 29.700 -0.007 0.000 1.040 51 E HN 0.605 nan 8.360 nan 0.000 0.408 52 K N 4.962 125.442 120.400 0.134 0.000 2.483 52 K HA 0.328 4.648 4.320 -0.000 0.000 0.256 52 K C -0.643 176.022 176.600 0.108 0.000 0.961 52 K CA -0.535 55.806 56.287 0.090 0.000 0.873 52 K CB 1.391 33.925 32.500 0.056 0.000 1.107 52 K HN 0.505 nan 8.250 nan 0.000 0.432 53 L N 4.816 126.097 121.223 0.096 0.000 2.361 53 L HA 0.255 4.595 4.340 -0.000 0.000 0.278 53 L C 0.272 177.190 176.870 0.080 0.000 1.113 53 L CA -0.324 54.579 54.840 0.105 0.000 0.849 53 L CB 0.292 42.406 42.059 0.093 0.000 1.155 53 L HN 0.524 nan 8.230 nan 0.000 0.452 54 I N 3.599 124.218 120.570 0.083 0.000 2.260 54 I HA 0.018 4.188 4.170 -0.000 0.000 0.297 54 I C 1.308 177.458 176.117 0.054 0.000 1.143 54 I CA -0.121 61.212 61.300 0.054 0.000 1.271 54 I CB 0.626 38.649 38.000 0.038 0.000 1.461 54 I HN 0.687 nan 8.210 nan 0.000 0.530 55 T N 2.954 117.537 114.554 0.047 0.000 2.803 55 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 55 T C 0.967 175.689 174.700 0.036 0.000 1.052 55 T CA 1.600 63.725 62.100 0.042 0.000 1.136 55 T CB -0.064 68.827 68.868 0.037 0.000 0.864 55 T HN 0.793 nan 8.240 nan 0.000 0.467 56 S N -1.473 114.246 115.700 0.031 0.000 2.724 56 S HA 0.436 4.906 4.470 -0.000 0.000 0.278 56 S C -0.216 174.396 174.600 0.021 0.000 1.190 56 S CA -0.986 57.229 58.200 0.026 0.000 0.860 56 S CB 1.177 64.390 63.200 0.022 0.000 1.206 56 S HN -0.202 nan 8.310 nan 0.000 0.507 57 K N 0.396 120.807 120.400 0.017 0.000 2.418 57 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 57 K C 1.629 178.235 176.600 0.011 0.000 1.035 57 K CA 0.414 56.708 56.287 0.012 0.000 1.003 57 K CB -0.789 31.718 32.500 0.011 0.000 0.793 57 K HN 0.586 nan 8.250 nan 0.000 0.494 58 L N 0.446 121.677 121.223 0.013 0.000 2.376 58 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 58 L C 0.462 177.340 176.870 0.013 0.000 1.133 58 L CA 0.000 54.847 54.840 0.012 0.000 0.816 58 L CB -0.294 41.773 42.059 0.014 0.000 0.933 58 L HN -0.012 nan 8.230 nan 0.000 0.449 59 L N 0.658 121.889 121.223 0.014 0.000 2.477 59 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 59 L C 0.099 176.975 176.870 0.010 0.000 1.157 59 L CA 0.477 55.326 54.840 0.015 0.000 0.889 59 L CB 0.752 42.822 42.059 0.018 0.000 1.158 59 L HN -0.216 nan 8.230 nan 0.000 0.473 60 V N 7.234 127.154 119.914 0.010 0.000 2.493 60 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 60 V C -1.787 174.310 176.094 0.004 0.000 1.016 60 V CA -1.232 61.072 62.300 0.006 0.000 1.097 60 V CB 0.073 31.900 31.823 0.007 0.000 0.947 60 V HN 0.676 nan 8.190 nan 0.000 0.479 61 P HA 0.116 nan 4.420 nan 0.000 0.268 61 P C 0.366 177.664 177.300 -0.002 0.000 1.204 61 P CA 0.166 63.261 63.100 -0.008 0.000 0.768 61 P CB 0.403 32.094 31.700 -0.015 0.000 0.842 62 Q N 0.007 119.807 119.800 0.001 0.000 2.282 62 Q HA -0.236 4.104 4.340 -0.000 0.000 0.182 62 Q C 1.117 177.130 176.000 0.023 0.000 0.609 62 Q CA 1.444 57.256 55.803 0.015 0.000 1.397 62 Q CB -1.412 27.333 28.738 0.011 0.000 1.458 62 Q HN 0.528 nan 8.270 nan 0.000 0.852 63 K N 0.954 121.364 120.400 0.017 0.000 1.991 63 K HA 0.098 4.418 4.320 -0.000 0.000 0.208 63 K C 0.846 177.463 176.600 0.029 0.000 1.038 63 K CA 0.394 56.691 56.287 0.017 0.000 0.943 63 K CB -0.376 32.132 32.500 0.012 0.000 0.736 63 K HN 0.309 nan 8.250 nan 0.000 0.440 64 N N 3.147 121.868 118.700 0.033 0.000 2.657 64 N HA -0.045 4.695 4.740 -0.000 0.000 0.308 64 N C -0.340 175.207 175.510 0.061 0.000 1.212 64 N CA 0.188 53.264 53.050 0.045 0.000 1.157 64 N CB -0.311 38.203 38.487 0.044 0.000 1.462 64 N HN -0.067 nan 8.380 nan 0.000 0.509 65 V N 1.518 121.475 119.914 0.072 0.000 2.872 65 V HA -0.064 4.056 4.120 -0.000 0.000 0.307 65 V C 1.440 177.599 176.094 0.108 0.000 1.072 65 V CA 0.507 62.878 62.300 0.118 0.000 1.148 65 V CB 1.106 33.011 31.823 0.136 0.000 0.954 65 V HN 0.458 nan 8.190 nan 0.000 0.490 66 K N 2.234 122.695 120.400 0.102 0.000 2.474 66 K HA 0.398 4.718 4.320 -0.000 0.000 0.202 66 K C 0.244 176.799 176.600 -0.076 0.000 1.248 66 K CA -0.105 56.191 56.287 0.014 0.000 0.946 66 K CB 0.589 33.072 32.500 -0.027 0.000 1.102 66 K HN 0.506 nan 8.250 nan 0.000 0.541 67 I N 2.184 122.762 120.570 0.013 0.000 2.575 67 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 67 I C -0.092 176.087 176.117 0.103 0.000 1.085 67 I CA 0.123 61.392 61.300 -0.052 0.000 1.403 67 I CB 0.955 38.871 38.000 -0.139 0.000 1.409 67 I HN 0.082 nan 8.210 nan 0.000 0.557 68 Q N 3.854 123.636 119.800 -0.030 0.000 2.394 68 Q HA 0.536 4.876 4.340 -0.000 0.000 0.273 68 Q C -1.283 174.605 176.000 -0.185 0.000 1.089 68 Q CA -0.729 55.078 55.803 0.008 0.000 0.812 68 Q CB 3.448 32.217 28.738 0.052 0.000 1.353 68 Q HN 0.488 nan 8.270 nan 0.000 0.438 69 V N 2.548 122.363 119.914 -0.166 0.000 2.472 69 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 69 V C -1.010 174.947 176.094 -0.228 0.000 1.037 69 V CA -0.407 61.684 62.300 -0.349 0.000 0.908 69 V CB 1.642 33.343 31.823 -0.204 0.000 0.985 69 V HN 0.554 nan 8.190 nan 0.000 0.454 70 V N 7.057 126.778 119.914 -0.321 0.000 2.417 70 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 70 V C 0.311 176.253 176.094 -0.253 0.000 1.024 70 V CA 0.618 62.740 62.300 -0.297 0.000 0.861 70 V CB 0.759 32.277 31.823 -0.507 0.000 0.985 70 V HN 1.252 nan 8.190 nan 0.000 0.436 71 D N 3.526 123.857 120.400 -0.115 0.000 3.775 71 D HA -0.265 4.375 4.640 -0.000 0.000 0.161 71 D C 1.199 177.514 176.300 0.026 0.000 1.031 71 D CA 1.908 55.899 54.000 -0.015 0.000 1.081 71 D CB -0.289 40.550 40.800 0.065 0.000 0.557 71 D HN 0.552 nan 8.370 nan 0.000 0.607 72 R N -1.671 118.904 120.500 0.124 0.000 2.453 72 R HA 0.217 4.557 4.340 -0.000 0.000 0.233 72 R C 0.935 177.349 176.300 0.190 0.000 0.895 72 R CA 0.802 56.971 56.100 0.115 0.000 1.028 72 R CB 0.290 30.629 30.300 0.066 0.000 1.255 72 R HN 0.574 nan 8.270 nan 0.000 0.571 73 H N -1.430 117.621 119.070 -0.031 0.000 2.784 73 H HA 0.320 4.876 4.556 -0.000 0.000 0.273 73 H C -0.071 175.247 175.328 -0.017 0.000 1.112 73 H CA -0.298 55.753 56.048 0.006 0.000 1.162 73 H CB 0.393 30.152 29.762 -0.005 0.000 1.586 73 H HN -0.031 nan 8.280 nan 0.000 0.548 74 I N 1.348 121.674 120.570 -0.406 0.000 2.530 74 I HA 0.516 4.686 4.170 -0.000 0.000 0.297 74 I C 0.223 176.048 176.117 -0.487 0.000 1.011 74 I CA -0.797 60.190 61.300 -0.521 0.000 1.107 74 I CB 2.177 39.632 38.000 -0.908 0.000 1.285 74 I HN 0.229 nan 8.210 nan 0.000 0.436 75 G N 4.294 112.823 108.800 -0.451 0.000 2.461 75 G HA2 0.592 4.552 3.960 -0.000 0.000 0.323 75 G HA3 0.592 4.552 3.960 -0.000 0.000 0.323 75 G C -1.330 173.073 174.900 -0.828 0.000 1.229 75 G CA -0.224 44.384 45.100 -0.819 0.000 0.941 75 G HN 0.662 nan 8.290 nan 0.000 0.477 76 C N 0.857 119.804 119.300 -0.588 0.000 2.626 76 C HA 0.820 5.280 4.460 -0.000 0.000 0.310 76 C C -0.227 174.596 174.990 -0.277 0.000 1.191 76 C CA -0.707 58.141 59.018 -0.284 0.000 1.517 76 C CB 1.036 28.746 27.740 -0.050 0.000 2.102 76 C HN 0.653 nan 8.230 nan 0.000 0.479 77 V N 4.119 123.931 119.914 -0.169 0.000 2.932 77 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 77 V C -1.824 174.208 176.094 -0.104 0.000 1.147 77 V CA -0.332 61.805 62.300 -0.272 0.000 0.951 77 V CB 2.043 33.801 31.823 -0.107 0.000 1.031 77 V HN 0.932 nan 8.190 nan 0.000 0.426 78 Y N 2.143 122.474 120.300 0.051 0.000 2.588 78 Y HA 0.886 5.436 4.550 -0.000 0.000 0.343 78 Y C -0.418 175.517 175.900 0.059 0.000 1.065 78 Y CA -1.266 56.868 58.100 0.058 0.000 1.038 78 Y CB 1.675 40.161 38.460 0.043 0.000 1.297 78 Y HN 0.415 nan 8.280 nan 0.000 0.467 79 S N 0.535 116.393 115.700 0.263 0.000 2.513 79 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 79 S C 0.213 174.922 174.600 0.181 0.000 1.087 79 S CA -0.095 58.214 58.200 0.182 0.000 1.012 79 S CB 1.337 64.606 63.200 0.115 0.000 1.044 79 S HN 1.599 nan 8.310 nan 0.000 0.485 80 G N 1.433 110.325 108.800 0.154 0.000 2.348 80 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.199 80 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.199 80 G C -1.356 173.614 174.900 0.117 0.000 1.235 80 G CA -1.032 44.140 45.100 0.120 0.000 1.264 80 G HN 0.653 nan 8.290 nan 0.000 0.543 81 L N 2.750 124.028 121.223 0.091 0.000 2.454 81 L HA 0.213 4.553 4.340 -0.000 0.000 0.284 81 L C 2.103 179.016 176.870 0.072 0.000 1.139 81 L CA -0.874 54.010 54.840 0.072 0.000 0.911 81 L CB 0.297 42.384 42.059 0.047 0.000 1.262 81 L HN 0.439 nan 8.230 nan 0.000 0.453 82 I N 3.936 124.579 120.570 0.122 0.000 2.091 82 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 82 I C -0.052 176.104 176.117 0.065 0.000 1.046 82 I CA 1.896 63.301 61.300 0.176 0.000 1.306 82 I CB -2.122 35.991 38.000 0.190 0.000 1.018 82 I HN 0.457 nan 8.210 nan 0.000 0.404 83 P HA -0.149 nan 4.420 nan 0.000 0.216 83 P C 1.159 178.476 177.300 0.028 0.000 1.153 83 P CA 1.630 64.760 63.100 0.051 0.000 0.858 83 P CB -0.038 31.697 31.700 0.058 0.000 0.789 84 D N -1.299 119.107 120.400 0.010 0.000 2.218 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 84 D C 2.180 178.423 176.300 -0.095 0.000 0.976 84 D CA 1.491 55.522 54.000 0.052 0.000 0.853 84 D CB -1.030 39.831 40.800 0.101 0.000 0.939 84 D HN 0.152 nan 8.370 nan 0.000 0.481 85 G N 0.416 108.966 108.800 -0.417 0.000 2.404 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 85 G C 1.704 176.162 174.900 -0.736 0.000 1.174 85 G CA 0.282 44.677 45.100 -1.174 0.000 0.780 85 G HN 0.189 nan 8.290 nan 0.000 0.537 86 R N -0.563 119.746 120.500 -0.319 0.000 2.080 86 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 86 R C 2.300 178.598 176.300 -0.005 0.000 1.137 86 R CA 1.713 57.792 56.100 -0.035 0.000 0.943 86 R CB -0.730 29.603 30.300 0.056 0.000 0.846 86 R HN 0.655 nan 8.270 nan 0.000 0.431 87 H N 0.319 119.354 119.070 -0.058 0.000 2.321 87 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 87 H C 2.047 177.339 175.328 -0.060 0.000 1.102 87 H CA 1.910 57.967 56.048 0.015 0.000 1.266 87 H CB -0.051 29.801 29.762 0.150 0.000 1.363 87 H HN 0.095 nan 8.280 nan 0.000 0.492 88 L N 0.128 121.384 121.223 0.055 0.000 2.083 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 88 L C 2.350 179.103 176.870 -0.195 0.000 1.083 88 L CA 1.214 55.935 54.840 -0.198 0.000 0.752 88 L CB -0.603 41.165 42.059 -0.486 0.000 0.899 88 L HN 0.289 nan 8.230 nan 0.000 0.433 89 V N -0.066 119.771 119.914 -0.127 0.000 2.307 89 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 89 V C 2.217 178.260 176.094 -0.084 0.000 1.045 89 V CA 2.132 64.393 62.300 -0.065 0.000 1.024 89 V CB -0.867 30.969 31.823 0.022 0.000 0.651 89 V HN 0.562 nan 8.190 nan 0.000 0.449 90 N N 0.025 118.666 118.700 -0.098 0.000 2.061 90 N HA -0.282 4.458 4.740 -0.000 0.000 0.193 90 N C 2.031 177.436 175.510 -0.175 0.000 1.030 90 N CA 1.574 54.550 53.050 -0.123 0.000 0.856 90 N CB -0.212 38.184 38.487 -0.151 0.000 1.023 90 N HN 0.279 nan 8.380 nan 0.000 0.424 91 R N 1.063 121.405 120.500 -0.263 0.000 2.081 91 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 91 R C 2.150 178.268 176.300 -0.304 0.000 1.131 91 R CA 1.662 57.527 56.100 -0.391 0.000 0.960 91 R CB -0.998 28.851 30.300 -0.752 0.000 0.856 91 R HN 0.230 nan 8.270 nan 0.000 0.436 92 G N 0.281 108.941 108.800 -0.234 0.000 2.446 92 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 92 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 92 G C 1.432 176.381 174.900 0.082 0.000 1.168 92 G CA 0.921 45.980 45.100 -0.068 0.000 0.771 92 G HN 0.363 nan 8.290 nan 0.000 0.551 93 R N 0.433 120.932 120.500 -0.002 0.000 2.091 93 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 93 R C 2.591 178.883 176.300 -0.013 0.000 1.136 93 R CA 1.548 57.640 56.100 -0.013 0.000 0.959 93 R CB -0.292 29.984 30.300 -0.040 0.000 0.856 93 R HN 0.501 nan 8.270 nan 0.000 0.437 94 E N 0.290 120.459 120.200 -0.053 0.000 2.047 94 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 94 E C 1.924 178.510 176.600 -0.024 0.000 0.987 94 E CA 0.996 57.366 56.400 -0.051 0.000 0.799 94 E CB -0.009 29.635 29.700 -0.093 0.000 0.752 94 E HN 0.219 nan 8.360 nan 0.000 0.449 95 E N 0.770 120.943 120.200 -0.044 0.000 2.118 95 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 95 E C 1.819 178.479 176.600 0.101 0.000 0.992 95 E CA 1.295 57.690 56.400 -0.009 0.000 0.804 95 E CB -0.141 29.496 29.700 -0.105 0.000 0.741 95 E HN 0.276 nan 8.360 nan 0.000 0.458 96 A N 0.362 123.256 122.820 0.124 0.000 1.897 96 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 96 A C 2.369 180.042 177.584 0.148 0.000 1.181 96 A CA 1.709 53.837 52.037 0.152 0.000 0.620 96 A CB -0.834 18.217 19.000 0.086 0.000 0.821 96 A HN 0.335 nan 8.150 nan 0.000 0.443 97 A N -0.194 122.676 122.820 0.083 0.000 1.877 97 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 97 A C 2.525 180.147 177.584 0.063 0.000 1.186 97 A CA 2.354 54.427 52.037 0.059 0.000 0.620 97 A CB -1.116 17.896 19.000 0.019 0.000 0.822 97 A HN 0.802 nan 8.150 nan 0.000 0.443 98 S N -1.226 114.507 115.700 0.055 0.000 2.365 98 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 98 S C 1.852 176.465 174.600 0.022 0.000 1.039 98 S CA 1.955 60.167 58.200 0.019 0.000 1.033 98 S CB -0.620 62.593 63.200 0.021 0.000 0.887 98 S HN 0.583 nan 8.310 nan 0.000 0.447 99 F N 2.232 122.183 119.950 0.001 0.000 2.102 99 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 99 F C 2.445 178.282 175.800 0.062 0.000 1.105 99 F CA 2.095 60.136 58.000 0.070 0.000 1.239 99 F CB -0.503 38.600 39.000 0.172 0.000 0.991 99 F HN 0.212 nan 8.300 nan 0.000 0.474 100 K N 0.528 121.147 120.400 0.366 0.000 2.148 100 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 100 K C 2.319 178.945 176.600 0.042 0.000 1.050 100 K CA 1.302 57.731 56.287 0.237 0.000 0.942 100 K CB -0.223 32.379 32.500 0.171 0.000 0.724 100 K HN 0.260 nan 8.250 nan 0.000 0.446 101 K N 0.554 120.943 120.400 -0.018 0.000 2.097 101 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 101 K C 2.086 178.588 176.600 -0.164 0.000 1.049 101 K CA 1.121 57.364 56.287 -0.074 0.000 0.933 101 K CB -0.015 32.443 32.500 -0.070 0.000 0.717 101 K HN 0.112 nan 8.250 nan 0.000 0.442 102 L N -0.201 120.822 121.223 -0.332 0.000 2.168 102 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 102 L C 1.284 177.832 176.870 -0.536 0.000 1.078 102 L CA 1.337 55.856 54.840 -0.535 0.000 0.780 102 L CB -0.072 41.454 42.059 -0.888 0.000 0.939 102 L HN 0.137 nan 8.230 nan 0.000 0.451 103 Y N -0.920 119.228 120.300 -0.254 0.000 2.462 103 Y HA 0.180 4.730 4.550 -0.000 0.000 0.261 103 Y C 1.855 177.712 175.900 -0.071 0.000 1.146 103 Y CA 0.077 58.041 58.100 -0.226 0.000 1.283 103 Y CB -0.014 38.155 38.460 -0.485 0.000 1.090 103 Y HN 0.164 nan 8.280 nan 0.000 0.526 104 K N -0.165 120.279 120.400 0.074 0.000 6.796 104 K HA -0.269 4.051 4.320 -0.000 0.000 0.469 104 K C 0.570 177.237 176.600 0.111 0.000 0.368 104 K CA 1.969 58.299 56.287 0.071 0.000 1.945 104 K CB -1.783 30.749 32.500 0.052 0.000 0.693 104 K HN 0.312 nan 8.250 nan 0.000 0.773 105 T N 3.160 117.812 114.554 0.164 0.000 2.901 105 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 105 T C -2.510 172.326 174.700 0.226 0.000 1.012 105 T CA -1.410 60.785 62.100 0.159 0.000 1.135 105 T CB 0.734 69.702 68.868 0.166 0.000 0.936 105 T HN 0.259 nan 8.240 nan 0.000 0.539 106 P HA 0.120 nan 4.420 nan 0.000 0.268 106 P C 0.356 177.652 177.300 -0.007 0.000 1.205 106 P CA -0.379 62.710 63.100 -0.018 0.000 0.771 106 P CB 0.386 31.893 31.700 -0.321 0.000 0.858 107 I N 4.496 125.037 120.570 -0.048 0.000 2.828 107 I HA -0.020 4.150 4.170 -0.000 0.000 0.292 107 I C -1.968 174.057 176.117 -0.152 0.000 1.206 107 I CA -1.659 59.367 61.300 -0.457 0.000 1.420 107 I CB 0.238 37.955 38.000 -0.473 0.000 1.368 107 I HN 0.223 nan 8.210 nan 0.000 0.556 108 P HA 0.012 nan 4.420 nan 0.000 0.268 108 P C 0.530 177.772 177.300 -0.096 0.000 1.205 108 P CA -0.134 62.909 63.100 -0.095 0.000 0.771 108 P CB 0.637 32.270 31.700 -0.111 0.000 0.858 109 I N 5.644 126.166 120.570 -0.080 0.000 2.208 109 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 109 I C -0.790 175.288 176.117 -0.066 0.000 1.097 109 I CA 2.105 63.394 61.300 -0.019 0.000 1.363 109 I CB -2.166 35.880 38.000 0.078 0.000 1.051 109 I HN 0.506 nan 8.210 nan 0.000 0.413 110 P HA -0.185 nan 4.420 nan 0.000 0.215 110 P C 1.655 178.860 177.300 -0.159 0.000 1.157 110 P CA 2.126 65.160 63.100 -0.109 0.000 0.868 110 P CB -0.097 31.599 31.700 -0.006 0.000 0.788 111 A N -0.856 121.890 122.820 -0.124 0.000 1.883 111 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 111 A C 2.154 179.631 177.584 -0.179 0.000 1.186 111 A CA 1.679 53.638 52.037 -0.130 0.000 0.624 111 A CB -1.962 16.923 19.000 -0.192 0.000 0.822 111 A HN 0.170 nan 8.150 nan 0.000 0.444 112 F N 1.055 120.818 119.950 -0.312 0.000 2.202 112 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 112 F C 2.407 177.952 175.800 -0.424 0.000 1.082 112 F CA 1.065 58.863 58.000 -0.336 0.000 1.313 112 F CB -0.340 38.471 39.000 -0.314 0.000 1.024 112 F HN 0.251 nan 8.300 nan 0.000 0.495 113 A N -0.380 122.146 122.820 -0.490 0.000 1.898 113 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 113 A C 1.978 179.035 177.584 -0.878 0.000 1.181 113 A CA 1.791 53.373 52.037 -0.758 0.000 0.620 113 A CB -1.128 17.218 19.000 -1.089 0.000 0.819 113 A HN 0.424 nan 8.150 nan 0.000 0.442 114 D N -0.705 119.372 120.400 -0.540 0.000 2.144 114 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 114 D C 2.163 178.321 176.300 -0.237 0.000 0.984 114 D CA 0.860 54.721 54.000 -0.232 0.000 0.834 114 D CB -0.055 40.727 40.800 -0.029 0.000 0.955 114 D HN 0.148 nan 8.370 nan 0.000 0.465 115 R N 0.018 120.313 120.500 -0.341 0.000 2.080 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 115 R C 2.549 178.626 176.300 -0.371 0.000 1.137 115 R CA 0.622 56.535 56.100 -0.311 0.000 0.943 115 R CB -1.127 28.945 30.300 -0.381 0.000 0.846 115 R HN 0.346 nan 8.270 nan 0.000 0.431 116 L N -0.389 120.440 121.223 -0.656 0.000 2.093 116 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 116 L C 2.495 179.193 176.870 -0.286 0.000 1.085 116 L CA 1.423 55.918 54.840 -0.575 0.000 0.755 116 L CB -0.910 40.603 42.059 -0.909 0.000 0.904 116 L HN 0.331 nan 8.230 nan 0.000 0.435 117 G N -0.882 107.752 108.800 -0.277 0.000 2.480 117 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 117 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 117 G C 1.440 176.376 174.900 0.061 0.000 1.200 117 G CA 0.250 45.351 45.100 0.001 0.000 0.782 117 G HN 0.268 nan 8.290 nan 0.000 0.554 118 Q N -0.538 119.291 119.800 0.049 0.000 2.096 118 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 118 Q C 2.229 178.306 176.000 0.128 0.000 0.982 118 Q CA 1.400 57.248 55.803 0.076 0.000 0.850 118 Q CB -0.528 28.249 28.738 0.065 0.000 0.901 118 Q HN 0.668 nan 8.270 nan 0.000 0.422 119 Y N 1.031 121.325 120.300 -0.008 0.000 2.200 119 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 119 Y C 2.239 178.244 175.900 0.173 0.000 1.137 119 Y CA 1.025 59.167 58.100 0.070 0.000 1.163 119 Y CB -0.150 38.294 38.460 -0.027 0.000 0.988 119 Y HN -0.158 nan 8.280 nan 0.000 0.518 120 V N 0.682 120.643 119.914 0.078 0.000 2.358 120 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 120 V C 2.466 178.634 176.094 0.124 0.000 1.047 120 V CA 2.131 64.472 62.300 0.067 0.000 1.035 120 V CB -0.755 31.058 31.823 -0.016 0.000 0.658 120 V HN 0.412 nan 8.190 nan 0.000 0.452 121 Q N 0.477 120.322 119.800 0.075 0.000 2.152 121 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 121 Q C 2.258 178.262 176.000 0.006 0.000 0.985 121 Q CA 2.255 58.078 55.803 0.034 0.000 0.863 121 Q CB -0.370 28.380 28.738 0.020 0.000 0.904 121 Q HN 0.611 nan 8.270 nan 0.000 0.422 122 A N 0.265 123.109 122.820 0.041 0.000 1.908 122 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 122 A C 1.309 178.854 177.584 -0.065 0.000 1.181 122 A CA 1.768 53.802 52.037 -0.005 0.000 0.627 122 A CB -0.971 18.061 19.000 0.053 0.000 0.818 122 A HN 0.523 nan 8.150 nan 0.000 0.445 123 H N -0.140 118.854 119.070 -0.126 0.000 2.611 123 H HA 0.148 4.704 4.556 -0.000 0.000 0.283 123 H C 1.252 176.482 175.328 -0.164 0.000 1.075 123 H CA 1.195 57.148 56.048 -0.158 0.000 1.184 123 H CB -0.277 29.318 29.762 -0.278 0.000 1.294 123 H HN 0.604 nan 8.280 nan 0.000 0.619 124 T N -3.586 110.902 114.554 -0.110 0.000 3.209 124 T HA 0.203 4.553 4.350 -0.000 0.000 0.295 124 T C 1.089 175.614 174.700 -0.291 0.000 0.977 124 T CA -0.202 61.802 62.100 -0.161 0.000 0.922 124 T CB -0.226 68.573 68.868 -0.114 0.000 1.152 124 T HN 0.244 nan 8.240 nan 0.000 0.527 125 L N -0.448 120.494 121.223 -0.469 0.000 2.515 125 L HA 0.467 4.807 4.340 -0.000 0.000 0.223 125 L C -0.387 175.975 176.870 -0.846 0.000 1.079 125 L CA -0.057 54.329 54.840 -0.756 0.000 0.857 125 L CB 0.239 41.637 42.059 -1.101 0.000 1.050 125 L HN 0.276 nan 8.230 nan 0.000 0.476 126 Y N -1.120 119.101 120.300 -0.132 0.000 2.499 126 Y HA 0.192 4.742 4.550 -0.000 0.000 0.347 126 Y C 0.846 176.676 175.900 -0.117 0.000 0.987 126 Y CA -1.534 56.494 58.100 -0.119 0.000 1.044 126 Y CB 0.605 38.989 38.460 -0.126 0.000 1.245 126 Y HN -0.018 nan 8.280 nan 0.000 0.461 127 N N -1.092 117.641 118.700 0.056 0.000 2.461 127 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 127 N C 0.510 176.018 175.510 -0.003 0.000 1.134 127 N CA 0.595 53.643 53.050 -0.003 0.000 0.878 127 N CB 0.122 38.600 38.487 -0.014 0.000 0.972 127 N HN 0.505 nan 8.380 nan 0.000 0.456 128 S N -0.310 115.400 115.700 0.017 0.000 2.593 128 S HA 0.110 4.580 4.470 -0.000 0.000 0.217 128 S C 0.637 175.209 174.600 -0.047 0.000 0.966 128 S CA -0.169 58.015 58.200 -0.027 0.000 0.914 128 S CB -0.337 62.828 63.200 -0.059 0.000 0.776 128 S HN 0.282 nan 8.310 nan 0.000 0.523 129 V N -1.511 118.378 119.914 -0.042 0.000 3.078 129 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 129 V C -0.574 175.469 176.094 -0.084 0.000 1.138 129 V CA -1.547 60.704 62.300 -0.081 0.000 1.007 129 V CB 1.797 33.530 31.823 -0.149 0.000 1.045 129 V HN 0.281 nan 8.190 nan 0.000 0.432 130 R N 1.924 122.358 120.500 -0.111 0.000 2.486 130 R HA 0.678 5.018 4.340 -0.000 0.000 0.286 130 R C -2.669 173.508 176.300 -0.205 0.000 0.999 130 R CA -1.658 54.364 56.100 -0.131 0.000 0.993 130 R CB 1.834 32.057 30.300 -0.129 0.000 1.084 130 R HN 0.627 nan 8.270 nan 0.000 0.487 131 P HA 0.077 nan 4.420 nan 0.000 0.274 131 P C -1.013 176.109 177.300 -0.296 0.000 1.256 131 P CA -0.134 62.862 63.100 -0.174 0.000 0.795 131 P CB 0.367 32.032 31.700 -0.058 0.000 1.038 132 F N -0.055 119.822 119.950 -0.122 0.000 2.472 132 F HA 0.275 4.802 4.527 -0.000 0.000 0.364 132 F C 1.772 177.527 175.800 -0.075 0.000 1.090 132 F CA 0.276 58.185 58.000 -0.151 0.000 1.188 132 F CB 0.174 39.056 39.000 -0.197 0.000 1.105 132 F HN 0.295 nan 8.300 nan 0.000 0.536 133 G N 3.516 112.369 108.800 0.088 0.000 3.452 133 G HA2 0.388 4.348 3.960 -0.000 0.000 0.258 133 G HA3 0.388 4.348 3.960 -0.000 0.000 0.258 133 G C -0.538 174.418 174.900 0.092 0.000 1.305 133 G CA 0.190 45.334 45.100 0.074 0.000 1.514 133 G HN 0.572 nan 8.290 nan 0.000 0.593 134 V N -4.461 115.519 119.914 0.110 0.000 3.178 134 V HA 0.827 4.947 4.120 -0.000 0.000 0.302 134 V C -0.644 175.512 176.094 0.104 0.000 1.262 134 V CA -1.056 61.304 62.300 0.100 0.000 1.030 134 V CB 1.737 33.588 31.823 0.047 0.000 1.074 134 V HN -0.022 nan 8.190 nan 0.000 0.438 135 S N 0.832 116.610 115.700 0.130 0.000 2.537 135 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 135 S C -0.360 174.346 174.600 0.177 0.000 1.092 135 S CA -0.457 57.821 58.200 0.130 0.000 1.048 135 S CB 1.859 65.127 63.200 0.114 0.000 1.053 135 S HN 1.024 nan 8.310 nan 0.000 0.501 136 T N 2.671 117.340 114.554 0.191 0.000 2.848 136 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 136 T C -0.585 174.288 174.700 0.288 0.000 0.995 136 T CA -0.367 61.899 62.100 0.276 0.000 0.970 136 T CB 0.632 69.671 68.868 0.284 0.000 0.976 136 T HN 0.424 nan 8.240 nan 0.000 0.441 137 I N 5.009 125.719 120.570 0.233 0.000 2.339 137 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 137 I C -0.683 175.591 176.117 0.262 0.000 0.994 137 I CA -0.816 60.579 61.300 0.159 0.000 1.191 137 I CB 0.730 38.819 38.000 0.150 0.000 1.343 137 I HN 0.647 nan 8.210 nan 0.000 0.458 138 F N 3.844 123.930 119.950 0.226 0.000 2.686 138 F HA 0.980 5.507 4.527 -0.000 0.000 0.311 138 F C -0.263 175.760 175.800 0.371 0.000 1.128 138 F CA -0.720 57.337 58.000 0.095 0.000 0.946 138 F CB 1.496 40.517 39.000 0.034 0.000 1.336 138 F HN 0.568 nan 8.300 nan 0.000 0.457 139 G N -0.731 108.353 108.800 0.474 0.000 2.340 139 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 139 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 139 G C -1.087 174.046 174.900 0.388 0.000 1.291 139 G CA -0.075 45.325 45.100 0.499 0.000 0.841 139 G HN 1.990 nan 8.290 nan 0.000 0.500 140 G N -2.348 106.642 108.800 0.317 0.000 2.325 140 G HA2 0.608 4.568 3.960 -0.000 0.000 0.295 140 G HA3 0.608 4.568 3.960 -0.000 0.000 0.295 140 G C -1.883 173.159 174.900 0.237 0.000 1.274 140 G CA 0.308 45.535 45.100 0.212 0.000 0.857 140 G HN 1.450 nan 8.290 nan 0.000 0.499 141 V N 1.565 121.611 119.914 0.220 0.000 2.581 141 V HA 0.745 4.865 4.120 -0.000 0.000 0.303 141 V C -0.464 175.787 176.094 0.261 0.000 1.041 141 V CA -0.065 62.365 62.300 0.217 0.000 0.907 141 V CB 1.551 33.449 31.823 0.125 0.000 0.994 141 V HN 1.165 nan 8.190 nan 0.000 0.442 142 D N 1.920 122.467 120.400 0.246 0.000 2.798 142 D HA 0.225 4.865 4.640 -0.000 0.000 0.308 142 D C 0.930 177.316 176.300 0.143 0.000 1.187 142 D CA -0.741 53.374 54.000 0.193 0.000 1.033 142 D CB 0.868 41.779 40.800 0.185 0.000 1.445 142 D HN 0.296 nan 8.370 nan 0.000 0.550 143 K N -0.585 119.877 120.400 0.104 0.000 2.163 143 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 143 K C -0.478 176.179 176.600 0.094 0.000 1.048 143 K CA 1.993 58.328 56.287 0.081 0.000 0.928 143 K CB -0.641 31.901 32.500 0.070 0.000 0.716 143 K HN 0.570 nan 8.250 nan 0.000 0.459 144 N N -0.660 118.127 118.700 0.145 0.000 2.727 144 N HA 0.361 5.101 4.740 -0.000 0.000 0.252 144 N C -0.438 175.161 175.510 0.149 0.000 1.283 144 N CA 0.002 53.130 53.050 0.131 0.000 0.782 144 N CB 1.359 39.918 38.487 0.120 0.000 1.199 144 N HN 0.369 nan 8.380 nan 0.000 0.520 145 G N -0.121 108.727 108.800 0.080 0.000 2.685 145 G HA2 0.375 4.335 3.960 -0.000 0.000 0.387 145 G HA3 0.375 4.335 3.960 -0.000 0.000 0.387 145 G C -0.976 173.896 174.900 -0.047 0.000 1.324 145 G CA -0.524 44.557 45.100 -0.032 0.000 0.878 145 G HN 0.944 nan 8.290 nan 0.000 0.527 146 A N -0.219 122.485 122.820 -0.193 0.000 2.306 146 A HA 0.928 5.248 4.320 -0.000 0.000 0.330 146 A C -0.367 177.001 177.584 -0.359 0.000 1.146 146 A CA -0.052 51.926 52.037 -0.099 0.000 0.827 146 A CB 1.197 20.163 19.000 -0.058 0.000 1.178 146 A HN 1.481 nan 8.150 nan 0.000 0.490 147 H N -0.586 118.537 119.070 0.089 0.000 2.865 147 H HA 0.594 5.150 4.556 -0.000 0.000 0.362 147 H C -1.296 174.070 175.328 0.063 0.000 1.114 147 H CA -0.420 55.674 56.048 0.077 0.000 1.208 147 H CB 1.642 31.547 29.762 0.238 0.000 1.727 147 H HN 0.599 nan 8.280 nan 0.000 0.534 148 L N 2.948 124.168 121.223 -0.004 0.000 2.365 148 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 148 L C -1.766 174.944 176.870 -0.268 0.000 1.000 148 L CA -0.408 54.411 54.840 -0.034 0.000 0.819 148 L CB 0.825 42.861 42.059 -0.039 0.000 1.284 148 L HN 0.630 nan 8.230 nan 0.000 0.418 149 Y N 4.202 124.329 120.300 -0.289 0.000 2.581 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.345 149 Y C -0.494 175.053 175.900 -0.590 0.000 1.036 149 Y CA -0.664 57.150 58.100 -0.478 0.000 1.042 149 Y CB 2.358 40.195 38.460 -1.038 0.000 1.289 149 Y HN 0.588 nan 8.280 nan 0.000 0.471 150 M N 3.446 122.942 119.600 -0.173 0.000 2.324 150 M HA 0.559 5.039 4.480 -0.000 0.000 0.288 150 M C -2.432 173.962 176.300 0.158 0.000 1.097 150 M CA -0.938 54.283 55.300 -0.131 0.000 0.928 150 M CB 1.569 33.891 32.600 -0.462 0.000 1.648 150 M HN 0.619 nan 8.290 nan 0.000 0.460 151 L N 4.599 125.962 121.223 0.233 0.000 2.333 151 L HA 0.624 4.964 4.340 -0.000 0.000 0.280 151 L C -0.878 176.091 176.870 0.165 0.000 1.004 151 L CA 0.066 55.058 54.840 0.253 0.000 0.820 151 L CB 1.521 43.733 42.059 0.255 0.000 1.247 151 L HN 0.623 nan 8.230 nan 0.000 0.416 152 E N 5.199 125.490 120.200 0.150 0.000 2.250 152 E HA 0.381 4.731 4.350 -0.000 0.000 0.269 152 E C -2.049 174.612 176.600 0.101 0.000 1.018 152 E CA -2.347 54.125 56.400 0.120 0.000 0.873 152 E CB 0.822 30.595 29.700 0.121 0.000 1.134 152 E HN 0.398 nan 8.360 nan 0.000 0.403 153 P HA -0.160 nan 4.420 nan 0.000 0.220 153 P C 1.113 178.463 177.300 0.084 0.000 1.144 153 P CA 1.479 64.643 63.100 0.107 0.000 0.800 153 P CB 0.210 31.968 31.700 0.098 0.000 0.772 154 S N -1.880 113.858 115.700 0.063 0.000 2.603 154 S HA 0.142 4.612 4.470 -0.000 0.000 0.229 154 S C 1.718 176.338 174.600 0.034 0.000 0.972 154 S CA 0.679 58.900 58.200 0.036 0.000 0.935 154 S CB -1.341 61.877 63.200 0.031 0.000 0.769 154 S HN 0.290 nan 8.310 nan 0.000 0.536 155 G N 0.494 109.329 108.800 0.059 0.000 2.179 155 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 155 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 155 G C 0.152 175.089 174.900 0.060 0.000 0.977 155 G CA 0.315 45.454 45.100 0.065 0.000 0.641 155 G HN 0.945 nan 8.290 nan 0.000 0.533 156 S N 0.101 115.807 115.700 0.011 0.000 2.580 156 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 156 S C -0.196 174.374 174.600 -0.050 0.000 1.329 156 S CA 0.450 58.572 58.200 -0.130 0.000 1.036 156 S CB 0.607 63.757 63.200 -0.084 0.000 0.919 156 S HN 1.680 nan 8.310 nan 0.000 0.515 157 Y N 0.510 120.584 120.300 -0.377 0.000 2.641 157 Y HA 0.761 5.311 4.550 -0.000 0.000 0.333 157 Y C -1.917 173.744 175.900 -0.397 0.000 1.174 157 Y CA -1.766 56.230 58.100 -0.173 0.000 1.057 157 Y CB 0.229 38.711 38.460 0.036 0.000 1.322 157 Y HN 0.698 nan 8.280 nan 0.000 0.457 158 W N 0.288 121.988 121.300 0.667 0.000 3.025 158 W HA 0.695 5.355 4.660 -0.000 0.000 0.343 158 W C -0.143 176.669 176.519 0.489 0.000 1.246 158 W CA -1.299 56.342 57.345 0.494 0.000 1.178 158 W CB 1.809 31.371 29.460 0.170 0.000 1.463 158 W HN 0.923 nan 8.180 nan 0.000 0.578 159 G N 0.467 109.469 108.800 0.338 0.000 2.415 159 G HA2 0.532 4.492 3.960 -0.000 0.000 0.269 159 G HA3 0.532 4.492 3.960 -0.000 0.000 0.269 159 G C -1.945 172.966 174.900 0.018 0.000 1.209 159 G CA 0.032 45.027 45.100 -0.175 0.000 0.835 159 G HN 0.310 nan 8.290 nan 0.000 0.534 160 Y N -0.388 119.796 120.300 -0.194 0.000 2.576 160 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 160 Y C 1.238 177.077 175.900 -0.103 0.000 1.018 160 Y CA -1.152 56.891 58.100 -0.095 0.000 1.050 160 Y CB 2.666 41.097 38.460 -0.048 0.000 1.280 160 Y HN 0.519 nan 8.280 nan 0.000 0.474 161 K N 0.850 121.284 120.400 0.057 0.000 2.166 161 K HA 0.327 4.647 4.320 -0.000 0.000 0.201 161 K C 0.453 177.073 176.600 0.034 0.000 1.052 161 K CA 0.798 57.088 56.287 0.006 0.000 0.969 161 K CB 0.412 32.899 32.500 -0.022 0.000 0.761 161 K HN 0.781 nan 8.250 nan 0.000 0.459 162 G N -0.255 108.606 108.800 0.102 0.000 2.718 162 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 162 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 162 G C -1.920 173.075 174.900 0.158 0.000 1.421 162 G CA -0.453 44.693 45.100 0.077 0.000 0.902 162 G HN 0.150 nan 8.290 nan 0.000 0.501 163 A N -0.702 122.149 122.820 0.051 0.000 2.594 163 A HA 1.076 5.396 4.320 -0.000 0.000 0.295 163 A C -0.532 177.041 177.584 -0.017 0.000 1.071 163 A CA 0.056 52.080 52.037 -0.022 0.000 0.685 163 A CB 1.583 20.388 19.000 -0.324 0.000 1.285 163 A HN 2.524 nan 8.150 nan 0.000 0.405 164 A N 0.026 122.842 122.820 -0.007 0.000 2.612 164 A HA 0.982 5.302 4.320 -0.000 0.000 0.293 164 A C -0.538 177.061 177.584 0.026 0.000 1.075 164 A CA 0.098 52.146 52.037 0.018 0.000 0.680 164 A CB 1.457 20.477 19.000 0.033 0.000 1.279 164 A HN 2.267 nan 8.150 nan 0.000 0.411 165 T N -0.862 113.715 114.554 0.038 0.000 2.830 165 T HA 0.767 5.117 4.350 -0.000 0.000 0.322 165 T C -0.131 174.601 174.700 0.052 0.000 1.501 165 T CA 1.038 63.168 62.100 0.050 0.000 1.036 165 T CB 1.118 70.022 68.868 0.059 0.000 1.379 165 T HN 2.933 nan 8.240 nan 0.000 0.493 166 G N 2.437 111.269 108.800 0.054 0.000 2.422 166 G HA2 0.005 3.965 3.960 -0.000 0.000 0.607 166 G HA3 0.005 3.965 3.960 -0.000 0.000 0.607 166 G C 0.255 175.176 174.900 0.036 0.000 1.270 166 G CA 0.433 45.563 45.100 0.050 0.000 0.992 166 G HN 0.963 nan 8.290 nan 0.000 0.499 167 K N -0.349 120.068 120.400 0.028 0.000 2.034 167 K HA -0.032 4.288 4.320 -0.000 0.000 0.214 167 K C 2.317 178.919 176.600 0.003 0.000 1.051 167 K CA 2.801 59.095 56.287 0.013 0.000 0.931 167 K CB -0.768 31.734 32.500 0.004 0.000 0.715 167 K HN 1.086 nan 8.250 nan 0.000 0.446 168 G N 0.097 108.896 108.800 -0.001 0.000 3.440 168 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.263 168 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.263 168 G C 0.869 175.773 174.900 0.008 0.000 1.236 168 G CA -0.116 44.980 45.100 -0.008 0.000 0.927 168 G HN 0.309 nan 8.290 nan 0.000 0.530 169 R N 0.059 120.570 120.500 0.019 0.000 2.117 169 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 169 R C 1.881 178.199 176.300 0.029 0.000 1.143 169 R CA 1.958 58.075 56.100 0.029 0.000 0.968 169 R CB -0.116 30.207 30.300 0.039 0.000 0.863 169 R HN 0.376 nan 8.270 nan 0.000 0.444 170 Q N 0.548 120.362 119.800 0.022 0.000 2.083 170 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 170 Q C 2.276 178.287 176.000 0.018 0.000 0.969 170 Q CA 1.942 57.758 55.803 0.021 0.000 0.838 170 Q CB -0.014 28.734 28.738 0.015 0.000 0.900 170 Q HN 0.306 nan 8.270 nan 0.000 0.436 171 S N 1.356 117.063 115.700 0.011 0.000 2.353 171 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 171 S C 2.097 176.709 174.600 0.020 0.000 1.035 171 S CA 1.118 59.324 58.200 0.010 0.000 1.025 171 S CB -0.813 62.389 63.200 0.002 0.000 0.902 171 S HN 0.522 nan 8.310 nan 0.000 0.440 172 A N 2.406 125.240 122.820 0.023 0.000 1.842 172 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 172 A C 2.061 179.666 177.584 0.034 0.000 1.206 172 A CA 2.011 54.066 52.037 0.031 0.000 0.630 172 A CB -0.850 18.169 19.000 0.032 0.000 0.839 172 A HN 0.482 nan 8.150 nan 0.000 0.447 173 K N -0.499 119.924 120.400 0.038 0.000 2.107 173 K HA -0.249 4.071 4.320 -0.000 0.000 0.211 173 K C 2.294 178.913 176.600 0.033 0.000 1.049 173 K CA 1.449 57.762 56.287 0.044 0.000 0.927 173 K CB -0.476 32.054 32.500 0.050 0.000 0.714 173 K HN 0.517 nan 8.250 nan 0.000 0.452 174 A N 1.830 124.665 122.820 0.026 0.000 1.841 174 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 174 A C 2.023 179.619 177.584 0.021 0.000 1.199 174 A CA 1.597 53.646 52.037 0.019 0.000 0.621 174 A CB -0.470 18.540 19.000 0.015 0.000 0.835 174 A HN 0.197 nan 8.150 nan 0.000 0.445 175 E N -0.144 120.070 120.200 0.025 0.000 2.147 175 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 175 E C 2.025 178.642 176.600 0.028 0.000 1.005 175 E CA 0.934 57.351 56.400 0.029 0.000 0.810 175 E CB -0.421 29.302 29.700 0.037 0.000 0.736 175 E HN 0.464 nan 8.360 nan 0.000 0.460 176 L N 0.848 122.088 121.223 0.028 0.000 2.027 176 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 176 L C 2.231 179.112 176.870 0.019 0.000 1.074 176 L CA 1.471 56.326 54.840 0.026 0.000 0.745 176 L CB -1.159 40.922 42.059 0.036 0.000 0.898 176 L HN 0.186 nan 8.230 nan 0.000 0.433 177 E N -0.161 120.049 120.200 0.018 0.000 2.118 177 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 177 E C 2.138 178.741 176.600 0.005 0.000 0.992 177 E CA 1.126 57.531 56.400 0.008 0.000 0.804 177 E CB 0.051 29.754 29.700 0.006 0.000 0.741 177 E HN 0.448 nan 8.360 nan 0.000 0.458 178 K N 0.622 121.028 120.400 0.009 0.000 1.991 178 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 178 K C 2.236 178.841 176.600 0.008 0.000 1.049 178 K CA 1.162 57.455 56.287 0.009 0.000 0.932 178 K CB -0.277 32.231 32.500 0.014 0.000 0.717 178 K HN 0.076 nan 8.250 nan 0.000 0.441 179 L N 1.260 122.490 121.223 0.012 0.000 2.089 179 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 179 L C 1.354 178.225 176.870 0.000 0.000 1.079 179 L CA 0.688 55.533 54.840 0.009 0.000 0.758 179 L CB -0.657 41.408 42.059 0.010 0.000 0.891 179 L HN -0.008 nan 8.230 nan 0.000 0.433 185 S N -0.001 115.688 115.700 -0.018 0.000 2.648 185 S HA 0.841 5.311 4.470 -0.000 0.000 0.305 185 S C 0.828 175.442 174.600 0.023 0.000 1.094 185 S CA -0.029 58.170 58.200 -0.001 0.000 0.983 185 S CB 1.553 64.753 63.200 0.000 0.000 1.101 185 S HN 1.363 nan 8.310 nan 0.000 0.514 186 A N 1.992 124.856 122.820 0.073 0.000 1.859 186 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 186 A C 2.260 179.964 177.584 0.200 0.000 1.198 186 A CA 1.993 54.147 52.037 0.195 0.000 0.629 186 A CB -1.184 17.964 19.000 0.246 0.000 0.830 186 A HN 0.842 nan 8.150 nan 0.000 0.446 187 R N -0.341 120.262 120.500 0.171 0.000 2.112 187 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 187 R C 2.253 178.491 176.300 -0.103 0.000 1.137 187 R CA 1.825 57.946 56.100 0.035 0.000 0.944 187 R CB -0.468 29.850 30.300 0.029 0.000 0.857 187 R HN 0.619 nan 8.270 nan 0.000 0.435 188 E N -0.256 119.891 120.200 -0.088 0.000 2.023 188 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 188 E C 1.949 178.448 176.600 -0.168 0.000 1.003 188 E CA 1.602 57.913 56.400 -0.149 0.000 0.809 188 E CB -0.521 29.123 29.700 -0.094 0.000 0.755 188 E HN 0.375 nan 8.360 nan 0.000 0.449 189 A N 1.058 123.818 122.820 -0.101 0.000 1.948 189 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 189 A C 2.621 180.123 177.584 -0.136 0.000 1.177 189 A CA 1.838 53.818 52.037 -0.094 0.000 0.636 189 A CB -0.791 18.174 19.000 -0.059 0.000 0.815 189 A HN 0.154 nan 8.150 nan 0.000 0.449 190 V N 0.201 120.001 119.914 -0.190 0.000 2.287 190 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 190 V C 2.444 178.398 176.094 -0.235 0.000 1.053 190 V CA 2.557 64.692 62.300 -0.275 0.000 1.027 190 V CB -0.797 30.751 31.823 -0.460 0.000 0.646 190 V HN 0.658 nan 8.190 nan 0.000 0.447 191 K N -0.299 119.925 120.400 -0.293 0.000 2.031 191 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 191 K C 2.276 178.781 176.600 -0.158 0.000 1.049 191 K CA 1.190 57.277 56.287 -0.333 0.000 0.939 191 K CB -0.338 31.656 32.500 -0.843 0.000 0.717 191 K HN 0.239 nan 8.250 nan 0.000 0.438 192 Q N 1.178 120.870 119.800 -0.180 0.000 2.133 192 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 192 Q C 2.036 178.060 176.000 0.041 0.000 0.991 192 Q CA 2.275 58.074 55.803 -0.007 0.000 0.867 192 Q CB -0.459 28.255 28.738 -0.041 0.000 0.911 192 Q HN 0.405 nan 8.270 nan 0.000 0.417 193 A N -0.308 122.505 122.820 -0.011 0.000 1.930 193 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 193 A C 2.229 179.857 177.584 0.073 0.000 1.175 193 A CA 1.659 53.703 52.037 0.012 0.000 0.627 193 A CB -1.005 17.973 19.000 -0.038 0.000 0.815 193 A HN 0.464 nan 8.150 nan 0.000 0.443 194 A N -0.170 122.693 122.820 0.071 0.000 1.978 194 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 194 A C 2.086 179.827 177.584 0.262 0.000 1.170 194 A CA 2.047 54.178 52.037 0.156 0.000 0.636 194 A CB -0.389 18.659 19.000 0.079 0.000 0.810 194 A HN 0.602 nan 8.150 nan 0.000 0.448 195 K N -0.096 120.434 120.400 0.216 0.000 1.980 195 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 195 K C 1.772 178.501 176.600 0.214 0.000 1.043 195 K CA 1.382 57.799 56.287 0.216 0.000 0.938 195 K CB -0.366 32.267 32.500 0.222 0.000 0.724 195 K HN 0.409 nan 8.250 nan 0.000 0.438 196 I N 1.606 122.266 120.570 0.149 0.000 2.381 196 I HA -0.317 3.853 4.170 -0.000 0.000 0.255 196 I C 2.179 178.360 176.117 0.107 0.000 1.140 196 I CA 1.226 62.590 61.300 0.107 0.000 1.404 196 I CB -0.354 37.690 38.000 0.072 0.000 1.075 196 I HN 0.314 nan 8.210 nan 0.000 0.433 197 I N -0.879 119.779 120.570 0.147 0.000 2.480 197 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 197 I C 2.470 178.612 176.117 0.042 0.000 1.124 197 I CA 1.160 62.517 61.300 0.096 0.000 1.444 197 I CB -0.381 37.701 38.000 0.136 0.000 1.098 197 I HN 0.114 nan 8.210 nan 0.000 0.428 198 Y N 1.267 121.615 120.300 0.079 0.000 2.181 198 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 198 Y C 1.430 177.351 175.900 0.034 0.000 1.146 198 Y CA 0.890 59.045 58.100 0.092 0.000 1.164 198 Y CB -0.430 38.118 38.460 0.147 0.000 0.982 198 Y HN 0.012 nan 8.280 nan 0.000 0.515 202 H N 0.790 119.710 119.070 -0.249 0.000 2.524 202 H HA 0.137 4.693 4.556 -0.000 0.000 0.282 202 H C 1.603 176.770 175.328 -0.268 0.000 1.016 202 H CA 1.898 57.703 56.048 -0.405 0.000 1.270 202 H CB 0.211 29.456 29.762 -0.862 0.000 1.394 202 H HN 0.392 nan 8.280 nan 0.000 0.568 203 E N 0.775 120.807 120.200 -0.280 0.000 2.097 203 E HA -0.155 4.194 4.350 -0.000 0.000 0.196 203 E C 0.965 177.414 176.600 -0.252 0.000 1.000 203 E CA 1.568 57.812 56.400 -0.260 0.000 0.804 203 E CB -0.401 29.227 29.700 -0.121 0.000 0.740 203 E HN 0.657 nan 8.360 nan 0.000 0.454 204 D N -0.900 119.387 120.400 -0.187 0.000 2.379 204 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 204 D C 0.321 176.524 176.300 -0.162 0.000 1.088 204 D CA 0.477 54.397 54.000 -0.134 0.000 0.925 204 D CB -0.191 40.561 40.800 -0.080 0.000 0.888 204 D HN 0.196 nan 8.370 nan 0.000 0.529 205 N N -0.349 118.174 118.700 -0.295 0.000 2.036 205 N HA -0.044 4.696 4.740 -0.000 0.000 0.224 205 N C -0.786 174.445 175.510 -0.465 0.000 1.381 205 N CA -0.256 52.627 53.050 -0.277 0.000 0.746 205 N CB 0.477 38.871 38.487 -0.155 0.000 1.213 205 N HN -0.012 nan 8.380 nan 0.000 0.524 206 K N 1.251 121.321 120.400 -0.551 0.000 2.166 206 K HA -0.052 4.268 4.320 -0.000 0.000 0.258 206 K C -0.971 175.531 176.600 -0.164 0.000 1.207 206 K CA 0.485 56.498 56.287 -0.456 0.000 1.227 206 K CB 0.001 32.339 32.500 -0.271 0.000 0.872 206 K HN 0.008 nan 8.250 nan 0.000 0.426 207 D N 3.448 123.961 120.400 0.188 0.000 2.228 207 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 207 D C -0.598 175.841 176.300 0.231 0.000 0.995 207 D CA -0.760 53.373 54.000 0.221 0.000 0.903 207 D CB 0.825 41.692 40.800 0.111 0.000 1.205 207 D HN 0.476 nan 8.370 nan 0.000 0.459 208 F N -0.541 119.316 119.950 -0.155 0.000 2.764 208 F HA 0.696 5.223 4.527 -0.000 0.000 0.347 208 F C -0.955 174.740 175.800 -0.175 0.000 1.151 208 F CA -0.992 56.872 58.000 -0.226 0.000 1.021 208 F CB 1.500 40.196 39.000 -0.507 0.000 1.438 208 F HN 0.213 nan 8.300 nan 0.000 0.516 209 E N 1.569 121.552 120.200 -0.363 0.000 2.278 209 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 209 E C -2.132 174.332 176.600 -0.226 0.000 0.890 209 E CA -1.010 55.156 56.400 -0.390 0.000 0.770 209 E CB 2.501 32.112 29.700 -0.149 0.000 1.212 209 E HN 0.753 nan 8.360 nan 0.000 0.415 210 L N 3.289 124.363 121.223 -0.249 0.000 2.395 210 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 210 L C -0.767 176.108 176.870 0.008 0.000 1.133 210 L CA 0.285 55.117 54.840 -0.013 0.000 0.812 210 L CB 1.240 43.351 42.059 0.086 0.000 1.125 210 L HN 0.675 nan 8.230 nan 0.000 0.452 211 E N 4.479 124.699 120.200 0.033 0.000 2.278 211 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 211 E C -1.635 174.950 176.600 -0.026 0.000 0.890 211 E CA -0.443 55.965 56.400 0.013 0.000 0.770 211 E CB 1.352 31.069 29.700 0.029 0.000 1.212 211 E HN 0.642 nan 8.360 nan 0.000 0.415 212 I N 2.155 122.679 120.570 -0.078 0.000 2.828 212 I HA 0.489 4.659 4.170 -0.000 0.000 0.302 212 I C -0.403 175.575 176.117 -0.231 0.000 1.101 212 I CA -0.791 60.433 61.300 -0.126 0.000 1.031 212 I CB 2.203 40.114 38.000 -0.149 0.000 1.231 212 I HN 0.513 nan 8.210 nan 0.000 0.427 213 S N 3.005 118.595 115.700 -0.183 0.000 2.607 213 S HA 0.823 5.293 4.470 -0.000 0.000 0.273 213 S C -1.867 172.799 174.600 0.110 0.000 1.148 213 S CA -0.684 57.397 58.200 -0.198 0.000 0.833 213 S CB 2.640 65.570 63.200 -0.450 0.000 1.130 213 S HN 0.798 nan 8.310 nan 0.000 0.470 214 W N -0.768 120.418 121.300 -0.191 0.000 3.025 214 W HA 0.778 5.438 4.660 -0.000 0.000 0.343 214 W C -2.007 174.482 176.519 -0.051 0.000 1.246 214 W CA -2.190 55.103 57.345 -0.087 0.000 1.178 214 W CB 0.648 30.047 29.460 -0.101 0.000 1.463 214 W HN 1.070 nan 8.180 nan 0.000 0.578 215 C N 3.019 122.377 119.300 0.097 0.000 2.571 215 C HA 0.716 5.176 4.460 -0.000 0.000 0.343 215 C C -0.916 174.012 174.990 -0.104 0.000 1.082 215 C CA -0.010 58.997 59.018 -0.018 0.000 1.339 215 C CB 0.106 27.968 27.740 0.203 0.000 1.893 215 C HN 0.701 nan 8.230 nan 0.000 0.445 216 S N 4.375 119.902 115.700 -0.288 0.000 2.594 216 S HA 0.438 4.908 4.470 -0.000 0.000 0.296 216 S C 0.521 175.000 174.600 -0.201 0.000 1.124 216 S CA -0.609 57.445 58.200 -0.242 0.000 1.011 216 S CB 1.256 64.236 63.200 -0.367 0.000 1.016 216 S HN 0.897 nan 8.310 nan 0.000 0.485 217 L N 5.279 126.439 121.223 -0.106 0.000 2.081 217 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 217 L C 1.808 178.620 176.870 -0.096 0.000 1.080 217 L CA 2.684 57.479 54.840 -0.075 0.000 0.754 217 L CB -0.680 41.355 42.059 -0.039 0.000 0.893 217 L HN 0.818 nan 8.230 nan 0.000 0.433 218 S N -1.896 113.736 115.700 -0.115 0.000 2.582 218 S HA 0.458 4.928 4.470 -0.000 0.000 0.249 218 S C 1.039 175.546 174.600 -0.155 0.000 1.072 218 S CA -0.103 58.034 58.200 -0.104 0.000 1.115 218 S CB -0.135 63.025 63.200 -0.068 0.000 0.790 218 S HN 0.418 nan 8.310 nan 0.000 0.459 219 G N 0.644 109.402 108.800 -0.071 0.000 3.443 219 G HA2 0.363 4.323 3.960 -0.000 0.000 0.252 219 G HA3 0.363 4.323 3.960 -0.000 0.000 0.252 219 G C 0.027 174.950 174.900 0.037 0.000 1.015 219 G CA -0.329 44.766 45.100 -0.008 0.000 0.891 219 G HN 0.473 nan 8.290 nan 0.000 0.510 220 L N 1.095 122.320 121.223 0.003 0.000 2.343 220 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 220 L C 0.045 176.962 176.870 0.078 0.000 1.056 220 L CA -1.232 53.646 54.840 0.064 0.000 0.804 220 L CB 1.467 43.550 42.059 0.040 0.000 1.203 220 L HN 0.124 nan 8.230 nan 0.000 0.440 221 H N 3.757 122.870 119.070 0.072 0.000 2.742 221 H HA 0.326 4.882 4.556 -0.000 0.000 0.302 221 H C -1.248 174.187 175.328 0.178 0.000 1.069 221 H CA -0.043 56.074 56.048 0.116 0.000 1.446 221 H CB 0.689 30.515 29.762 0.107 0.000 1.462 221 H HN 0.571 nan 8.280 nan 0.000 0.499 222 K N 4.215 124.492 120.400 -0.205 0.000 2.443 222 K HA 0.291 4.611 4.320 -0.000 0.000 0.251 222 K C -1.027 175.680 176.600 0.178 0.000 0.972 222 K CA -0.880 55.459 56.287 0.087 0.000 0.833 222 K CB 1.786 34.368 32.500 0.136 0.000 1.317 222 K HN 0.172 nan 8.250 nan 0.000 0.441 223 F N 0.950 120.927 119.950 0.044 0.000 2.384 223 F HA 0.189 4.716 4.527 -0.000 0.000 0.338 223 F C 0.348 176.187 175.800 0.066 0.000 1.103 223 F CA -0.889 57.145 58.000 0.056 0.000 1.157 223 F CB 1.140 40.174 39.000 0.057 0.000 1.167 223 F HN 0.044 nan 8.300 nan 0.000 0.529 224 V N 4.473 124.412 119.914 0.042 0.000 2.372 224 V HA 0.265 4.385 4.120 -0.000 0.000 0.261 224 V C -0.138 175.960 176.094 0.008 0.000 1.055 224 V CA -0.525 61.713 62.300 -0.103 0.000 0.930 224 V CB 0.002 31.610 31.823 -0.357 0.000 1.031 224 V HN 0.650 nan 8.190 nan 0.000 0.479 225 K N 2.869 123.297 120.400 0.046 0.000 2.352 225 K HA 0.830 5.150 4.320 -0.000 0.000 0.240 225 K C 0.960 177.569 176.600 0.015 0.000 1.017 225 K CA -0.140 56.177 56.287 0.049 0.000 0.851 225 K CB 1.751 34.299 32.500 0.079 0.000 1.261 225 K HN 0.700 nan 8.250 nan 0.000 0.451 226 G N 1.439 110.245 108.800 0.011 0.000 2.651 226 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.315 226 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.315 226 G C 0.560 175.452 174.900 -0.013 0.000 1.258 226 G CA 0.958 46.059 45.100 0.002 0.000 1.002 226 G HN 0.734 nan 8.290 nan 0.000 0.551 227 D N -0.150 120.245 120.400 -0.010 0.000 2.137 227 D HA -0.090 4.550 4.640 -0.000 0.000 0.189 227 D C 2.524 178.799 176.300 -0.040 0.000 0.998 227 D CA 1.726 55.715 54.000 -0.018 0.000 0.839 227 D CB -0.511 40.284 40.800 -0.008 0.000 0.962 227 D HN 0.397 nan 8.370 nan 0.000 0.446 228 L N 0.233 121.425 121.223 -0.052 0.000 2.189 228 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 228 L C 2.013 178.800 176.870 -0.139 0.000 1.097 228 L CA 1.276 56.051 54.840 -0.108 0.000 0.764 228 L CB -0.561 41.412 42.059 -0.142 0.000 0.900 228 L HN 0.088 nan 8.230 nan 0.000 0.436 229 L N -0.881 120.281 121.223 -0.103 0.000 2.007 229 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 229 L C 2.555 179.385 176.870 -0.067 0.000 1.073 229 L CA 1.970 56.754 54.840 -0.093 0.000 0.744 229 L CB -0.950 41.076 42.059 -0.054 0.000 0.898 229 L HN 0.371 nan 8.230 nan 0.000 0.435 230 Q N 0.202 119.974 119.800 -0.047 0.000 2.112 230 Q HA -0.308 4.032 4.340 -0.000 0.000 0.206 230 Q C 2.167 178.144 176.000 -0.039 0.000 0.987 230 Q CA 2.337 58.118 55.803 -0.036 0.000 0.858 230 Q CB -0.417 28.305 28.738 -0.026 0.000 0.905 230 Q HN 0.709 nan 8.270 nan 0.000 0.420 231 E N -1.171 119.002 120.200 -0.045 0.000 2.118 231 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 231 E C 1.479 178.061 176.600 -0.031 0.000 0.992 231 E CA 1.262 57.639 56.400 -0.039 0.000 0.804 231 E CB -0.275 29.392 29.700 -0.055 0.000 0.741 231 E HN 0.425 nan 8.360 nan 0.000 0.458 232 A N 0.592 123.372 122.820 -0.066 0.000 2.123 232 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 232 A C 2.043 179.616 177.584 -0.020 0.000 1.152 232 A CA 0.294 52.297 52.037 -0.056 0.000 0.728 232 A CB -0.192 18.730 19.000 -0.130 0.000 0.814 232 A HN 0.339 nan 8.150 nan 0.000 0.464 233 I N -0.284 120.256 120.570 -0.051 0.000 2.500 233 I HA -0.128 4.042 4.170 -0.000 0.000 0.252 233 I C 1.406 177.423 176.117 -0.166 0.000 1.142 233 I CA 0.948 62.184 61.300 -0.106 0.000 1.451 233 I CB -0.424 37.548 38.000 -0.046 0.000 1.093 233 I HN 0.241 nan 8.210 nan 0.000 0.430 234 D N 1.095 121.452 120.400 -0.072 0.000 2.091 234 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 234 D C 1.955 178.220 176.300 -0.057 0.000 0.980 234 D CA 1.150 55.112 54.000 -0.063 0.000 0.831 234 D CB -0.457 40.332 40.800 -0.018 0.000 0.987 234 D HN 0.215 nan 8.370 nan 0.000 0.460 235 F N 1.759 121.623 119.950 -0.144 0.000 2.236 235 F HA -0.235 4.292 4.527 -0.000 0.000 0.302 235 F C 2.035 177.735 175.800 -0.166 0.000 1.073 235 F CA 1.391 59.315 58.000 -0.127 0.000 1.336 235 F CB 0.103 39.039 39.000 -0.106 0.000 1.040 235 F HN -0.082 nan 8.300 nan 0.000 0.507 236 A N -0.298 122.423 122.820 -0.165 0.000 1.850 236 A HA -0.111 4.209 4.320 -0.000 0.000 0.212 236 A C 2.065 179.384 177.584 -0.442 0.000 1.208 236 A CA 0.991 52.797 52.037 -0.385 0.000 0.609 236 A CB -0.778 17.755 19.000 -0.777 0.000 0.860 236 A HN 0.380 nan 8.150 nan 0.000 0.448 237 Q N -0.228 119.288 119.800 -0.474 0.000 2.376 237 Q HA -0.195 4.145 4.340 -0.000 0.000 0.211 237 Q C 1.841 177.751 176.000 -0.151 0.000 0.986 237 Q CA 1.671 57.334 55.803 -0.234 0.000 0.886 237 Q CB -0.161 28.489 28.738 -0.147 0.000 0.927 237 Q HN 0.785 nan 8.270 nan 0.000 0.457 238 K N 0.787 121.061 120.400 -0.210 0.000 2.099 238 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 238 K C 1.234 177.707 176.600 -0.212 0.000 1.047 238 K CA 0.578 56.749 56.287 -0.192 0.000 0.963 238 K CB 0.282 32.649 32.500 -0.223 0.000 0.759 238 K HN 0.058 nan 8.250 nan 0.000 0.451 239 E N 0.754 120.765 120.200 -0.315 0.000 2.502 239 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 239 E C 1.484 178.004 176.600 -0.133 0.000 1.062 239 E CA 0.039 56.283 56.400 -0.261 0.000 0.867 239 E CB 0.196 29.658 29.700 -0.396 0.000 0.888 239 E HN 0.387 nan 8.360 nan 0.000 0.510 240 I N 0.671 121.188 120.570 -0.089 0.000 3.419 240 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 240 I C 0.074 176.190 176.117 -0.001 0.000 1.268 240 I CA 0.361 61.663 61.300 0.003 0.000 1.414 240 I CB 0.297 38.353 38.000 0.092 0.000 1.074 240 I HN -0.009 nan 8.210 nan 0.000 0.457 241 N N 0.000 118.681 118.700 -0.032 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 241 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667