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 1ne9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVKNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWYMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.950 177.300 -0.584 0.000 1.155 1 P CA 0.000 62.779 63.100 -0.535 0.000 0.800 1 P CB 0.000 31.383 31.700 -0.529 0.000 0.726 2 V N 0.965 120.704 119.914 -0.292 0.000 2.427 2 V HA 0.405 4.492 4.120 -0.055 0.000 0.286 2 V C 0.038 176.116 176.094 -0.026 0.000 1.034 2 V CA -0.671 61.540 62.300 -0.149 0.000 0.893 2 V CB 1.339 33.116 31.823 -0.077 0.000 0.982 2 V HN 0.535 nan 8.190 nan 0.000 0.452 3 L N 4.614 125.863 121.223 0.044 0.000 2.410 3 L HA 0.343 4.650 4.340 -0.055 0.000 0.273 3 L C 0.349 177.220 176.870 0.000 0.000 1.152 3 L CA 0.478 55.368 54.840 0.084 0.000 0.855 3 L CB 0.513 42.484 42.059 -0.146 0.000 1.129 3 L HN 0.721 nan 8.230 nan 0.000 0.463 4 N N 4.832 123.546 118.700 0.024 0.000 2.469 4 N HA 0.120 4.827 4.740 -0.055 0.000 0.239 4 N C 0.686 176.187 175.510 -0.014 0.000 1.053 4 N CA -0.022 53.031 53.050 0.005 0.000 0.937 4 N CB 0.411 38.910 38.487 0.021 0.000 1.163 4 N HN 0.807 nan 8.380 nan 0.000 0.509 5 L N 2.679 123.884 121.223 -0.029 0.000 2.450 5 L HA -0.081 4.226 4.340 -0.055 0.000 0.224 5 L C 0.953 177.814 176.870 -0.014 0.000 1.149 5 L CA 0.875 55.695 54.840 -0.033 0.000 0.816 5 L CB -0.214 41.826 42.059 -0.032 0.000 0.932 5 L HN 0.559 nan 8.230 nan 0.000 0.449 6 N N -1.195 117.501 118.700 -0.006 0.000 2.336 6 N HA -0.048 4.660 4.740 -0.055 0.000 0.189 6 N C 0.170 175.682 175.510 0.004 0.000 1.113 6 N CA -0.111 52.938 53.050 -0.000 0.000 0.858 6 N CB 0.323 38.811 38.487 0.001 0.000 0.970 6 N HN 0.103 nan 8.380 nan 0.000 0.471 7 D N 0.817 121.221 120.400 0.006 0.000 2.467 7 D HA 0.154 4.761 4.640 -0.055 0.000 0.220 7 D C -1.872 174.435 176.300 0.012 0.000 1.103 7 D CA -2.384 51.623 54.000 0.011 0.000 0.886 7 D CB 1.366 42.176 40.800 0.018 0.000 1.025 7 D HN -0.031 nan 8.370 nan 0.000 0.514 8 P HA -0.193 nan 4.420 nan 0.000 0.216 8 P C 1.341 178.653 177.300 0.021 0.000 1.150 8 P CA 1.120 64.229 63.100 0.016 0.000 0.843 8 P CB 0.313 32.021 31.700 0.014 0.000 0.787 9 Q N -0.529 119.282 119.800 0.018 0.000 2.020 9 Q HA -0.181 4.126 4.340 -0.055 0.000 0.202 9 Q C 2.063 178.073 176.000 0.016 0.000 0.982 9 Q CA 1.916 57.729 55.803 0.017 0.000 0.838 9 Q CB -0.642 28.104 28.738 0.014 0.000 0.899 9 Q HN 0.111 nan 8.270 nan 0.000 0.423 10 A N 0.074 122.903 122.820 0.015 0.000 1.902 10 A HA -0.134 4.153 4.320 -0.055 0.000 0.217 10 A C 2.224 179.822 177.584 0.023 0.000 1.181 10 A CA 1.574 53.616 52.037 0.007 0.000 0.623 10 A CB -0.771 18.244 19.000 0.025 0.000 0.818 10 A HN 0.314 nan 8.150 nan 0.000 0.443 11 V N 0.096 120.027 119.914 0.029 0.000 2.343 11 V HA -0.235 3.852 4.120 -0.055 0.000 0.247 11 V C 2.623 178.783 176.094 0.109 0.000 1.051 11 V CA 2.424 64.756 62.300 0.054 0.000 1.036 11 V CB -0.675 31.166 31.823 0.030 0.000 0.654 11 V HN 0.735 nan 8.190 nan 0.000 0.451 12 E N 0.715 120.959 120.200 0.074 0.000 2.077 12 E HA -0.235 4.082 4.350 -0.055 0.000 0.193 12 E C 2.335 178.984 176.600 0.082 0.000 0.989 12 E CA 1.579 58.024 56.400 0.075 0.000 0.800 12 E CB -0.342 29.386 29.700 0.047 0.000 0.746 12 E HN 0.463 nan 8.360 nan 0.000 0.452 13 R N -1.286 119.249 120.500 0.059 0.000 2.092 13 R HA -0.167 4.140 4.340 -0.055 0.000 0.231 13 R C 2.254 178.598 176.300 0.074 0.000 1.119 13 R CA 1.424 57.545 56.100 0.034 0.000 0.970 13 R CB -0.483 29.798 30.300 -0.031 0.000 0.864 13 R HN 0.332 nan 8.270 nan 0.000 0.440 14 Y N 1.456 121.728 120.300 -0.048 0.000 2.145 14 Y HA -0.190 4.331 4.550 -0.049 0.000 0.286 14 Y C 2.221 178.201 175.900 0.132 0.000 1.145 14 Y CA 1.705 59.805 58.100 -0.001 0.000 1.148 14 Y CB 0.090 38.545 38.460 -0.009 0.000 0.981 14 Y HN 0.071 nan 8.280 nan 0.000 0.507 15 E N 0.205 120.586 120.200 0.303 0.000 2.077 15 E HA -0.233 4.084 4.350 -0.055 0.000 0.193 15 E C 2.067 178.738 176.600 0.119 0.000 0.989 15 E CA 1.421 57.959 56.400 0.229 0.000 0.800 15 E CB -0.236 29.588 29.700 0.206 0.000 0.746 15 E HN 0.494 nan 8.360 nan 0.000 0.452 16 E N 0.358 120.614 120.200 0.093 0.000 2.077 16 E HA -0.172 4.145 4.350 -0.055 0.000 0.193 16 E C 1.858 178.470 176.600 0.021 0.000 0.989 16 E CA 0.806 57.232 56.400 0.042 0.000 0.800 16 E CB -0.501 29.226 29.700 0.044 0.000 0.746 16 E HN 0.225 nan 8.360 nan 0.000 0.452 17 F N 0.559 120.459 119.950 -0.083 0.000 2.102 17 F HA -0.169 4.374 4.527 0.027 0.000 0.298 17 F C 2.049 177.790 175.800 -0.099 0.000 1.105 17 F CA 1.856 59.788 58.000 -0.114 0.000 1.239 17 F CB -0.341 38.547 39.000 -0.188 0.000 0.991 17 F HN 0.023 nan 8.300 nan 0.000 0.474 18 M N 0.116 119.602 119.600 -0.190 0.000 2.086 18 M HA -0.203 4.244 4.480 -0.055 0.000 0.261 18 M C 2.295 178.520 176.300 -0.125 0.000 1.067 18 M CA 1.862 57.061 55.300 -0.168 0.000 1.116 18 M CB -0.897 31.758 32.600 0.091 0.000 1.348 18 M HN 0.133 nan 8.290 nan 0.000 0.407 19 R N -0.030 120.393 120.500 -0.129 0.000 2.115 19 R HA -0.105 4.203 4.340 -0.055 0.000 0.230 19 R C 2.122 178.229 176.300 -0.322 0.000 1.111 19 R CA 0.893 56.796 56.100 -0.329 0.000 0.976 19 R CB -0.109 30.060 30.300 -0.219 0.000 0.870 19 R HN 0.449 nan 8.270 nan 0.000 0.445 20 Q N -0.055 119.588 119.800 -0.262 0.000 2.402 20 Q HA 0.116 4.424 4.340 -0.055 0.000 0.206 20 Q C 0.582 176.409 176.000 -0.288 0.000 0.919 20 Q CA 0.190 55.850 55.803 -0.237 0.000 0.923 20 Q CB 0.620 29.259 28.738 -0.164 0.000 1.048 20 Q HN 0.038 nan 8.270 nan 0.000 0.515 21 S N 2.798 118.254 115.700 -0.408 0.000 2.549 21 S HA 0.111 4.548 4.470 -0.055 0.000 0.279 21 S C -1.489 172.916 174.600 -0.325 0.000 1.321 21 S CA -1.231 56.716 58.200 -0.422 0.000 1.054 21 S CB 0.847 63.662 63.200 -0.643 0.000 0.899 21 S HN -0.001 nan 8.310 nan 0.000 0.497 22 P HA -0.029 nan 4.420 nan 0.000 0.230 22 P C 0.063 177.045 177.300 -0.530 0.000 1.158 22 P CA 1.012 63.823 63.100 -0.481 0.000 0.769 22 P CB -0.133 31.202 31.700 -0.608 0.000 0.807 23 Y N -0.131 120.073 120.300 -0.161 0.000 2.485 23 Y HA 0.348 4.863 4.550 -0.060 0.000 0.260 23 Y C 1.863 177.686 175.900 -0.129 0.000 1.173 23 Y CA -0.580 57.435 58.100 -0.141 0.000 1.252 23 Y CB -0.324 38.061 38.460 -0.126 0.000 1.123 23 Y HN -0.099 nan 8.280 nan 0.000 0.524 24 G N 1.045 109.834 108.800 -0.018 0.000 2.414 24 G HA2 0.267 4.194 3.960 -0.055 0.000 0.236 24 G HA3 0.267 4.194 3.960 -0.055 0.000 0.236 24 G C -0.295 174.684 174.900 0.133 0.000 1.293 24 G CA -0.158 45.003 45.100 0.102 0.000 0.869 24 G HN 0.076 nan 8.290 nan 0.000 0.556 25 Q N 0.964 120.743 119.800 -0.035 0.000 2.331 25 Q HA 0.193 4.500 4.340 -0.055 0.000 0.272 25 Q C 0.847 176.351 176.000 -0.828 0.000 1.062 25 Q CA -0.895 54.735 55.803 -0.289 0.000 0.806 25 Q CB 1.894 30.481 28.738 -0.251 0.000 1.312 25 Q HN 0.349 nan 8.270 nan 0.000 0.431 26 V N 2.875 122.252 119.914 -0.895 0.000 2.490 26 V HA -0.214 3.873 4.120 -0.055 0.000 0.250 26 V C 1.793 177.478 176.094 -0.681 0.000 1.061 26 V CA 2.921 64.583 62.300 -1.063 0.000 1.064 26 V CB -0.222 31.219 31.823 -0.636 0.000 0.670 26 V HN 0.987 nan 8.190 nan 0.000 0.461 27 T N -3.047 111.074 114.554 -0.722 0.000 3.163 27 T HA -0.049 4.268 4.350 -0.055 0.000 0.260 27 T C 1.490 175.924 174.700 -0.443 0.000 1.156 27 T CA 0.704 62.182 62.100 -1.037 0.000 1.072 27 T CB -0.041 68.217 68.868 -1.015 0.000 0.937 27 T HN 0.481 nan 8.240 nan 0.000 0.528 28 Q N 0.731 120.358 119.800 -0.289 0.000 2.281 28 Q HA 0.272 4.579 4.340 -0.055 0.000 0.215 28 Q C 0.004 176.037 176.000 0.056 0.000 0.867 28 Q CA 0.031 55.783 55.803 -0.085 0.000 0.940 28 Q CB 0.343 29.027 28.738 -0.090 0.000 1.111 28 Q HN 0.681 nan 8.270 nan 0.000 0.513 29 D N -0.108 120.290 120.400 -0.003 0.000 2.362 29 D HA 0.036 4.643 4.640 -0.055 0.000 0.242 29 D C 1.207 177.696 176.300 0.315 0.000 1.132 29 D CA -0.036 54.087 54.000 0.205 0.000 0.907 29 D CB 0.885 41.827 40.800 0.236 0.000 1.195 29 D HN -0.044 nan 8.370 nan 0.000 0.429 30 L N 2.525 123.941 121.223 0.323 0.000 2.353 30 L HA 0.011 4.318 4.340 -0.055 0.000 0.220 30 L C 2.253 179.223 176.870 0.167 0.000 1.133 30 L CA 0.881 55.857 54.840 0.227 0.000 0.798 30 L CB -0.422 41.741 42.059 0.173 0.000 0.922 30 L HN 0.652 nan 8.230 nan 0.000 0.445 31 G N -1.106 107.815 108.800 0.201 0.000 2.484 31 G HA2 -0.255 3.672 3.960 -0.055 0.000 0.218 31 G HA3 -0.255 3.672 3.960 -0.055 0.000 0.218 31 G C 1.398 176.339 174.900 0.067 0.000 1.130 31 G CA -0.196 44.881 45.100 -0.038 0.000 0.784 31 G HN 0.494 nan 8.290 nan 0.000 0.543 32 W N 1.262 122.634 121.300 0.121 0.000 2.402 32 W HA -0.017 4.610 4.660 -0.054 0.000 0.286 32 W C 2.404 178.920 176.519 -0.005 0.000 1.221 32 W CA 0.922 58.324 57.345 0.095 0.000 1.257 32 W CB 0.105 29.612 29.460 0.079 0.000 1.120 32 W HN 0.310 nan 8.180 nan 0.000 0.551 33 A N 0.758 123.612 122.820 0.057 0.000 2.015 33 A HA -0.206 4.081 4.320 -0.055 0.000 0.219 33 A C 1.896 179.412 177.584 -0.114 0.000 1.163 33 A CA 1.640 53.662 52.037 -0.025 0.000 0.646 33 A CB -0.545 18.482 19.000 0.044 0.000 0.806 33 A HN 0.319 nan 8.150 nan 0.000 0.448 34 K N -0.459 119.849 120.400 -0.154 0.000 2.155 34 K HA 0.002 4.289 4.320 -0.055 0.000 0.203 34 K C 1.772 178.198 176.600 -0.291 0.000 1.052 34 K CA 1.179 57.352 56.287 -0.191 0.000 0.948 34 K CB -0.229 32.143 32.500 -0.213 0.000 0.728 34 K HN 0.312 nan 8.250 nan 0.000 0.448 35 V N 1.869 121.508 119.914 -0.458 0.000 2.323 35 V HA -0.145 3.943 4.120 -0.055 0.000 0.244 35 V C 0.973 176.730 176.094 -0.562 0.000 1.041 35 V CA 1.399 63.281 62.300 -0.698 0.000 1.025 35 V CB -0.180 30.938 31.823 -1.176 0.000 0.656 35 V HN 0.194 nan 8.190 nan 0.000 0.451 36 K N 2.798 122.882 120.400 -0.527 0.000 2.758 36 K HA 0.133 4.420 4.320 -0.055 0.000 0.250 36 K C 0.889 177.494 176.600 0.008 0.000 1.268 36 K CA -0.133 56.017 56.287 -0.229 0.000 1.228 36 K CB -0.706 31.558 32.500 -0.393 0.000 1.715 36 K HN 0.599 nan 8.250 nan 0.000 0.334 37 N N 0.106 118.797 118.700 -0.015 0.000 2.519 37 N HA -0.169 4.538 4.740 -0.055 0.000 0.186 37 N C 0.379 175.952 175.510 0.104 0.000 1.062 37 N CA 0.911 53.977 53.050 0.026 0.000 0.910 37 N CB -0.198 38.276 38.487 -0.023 0.000 0.958 37 N HN 0.368 nan 8.380 nan 0.000 0.445 38 N N -1.513 117.306 118.700 0.199 0.000 2.280 38 N HA 0.068 4.775 4.740 -0.055 0.000 0.192 38 N C -0.769 174.839 175.510 0.164 0.000 1.109 38 N CA -0.311 52.836 53.050 0.161 0.000 0.855 38 N CB 0.137 38.706 38.487 0.136 0.000 0.974 38 N HN 0.153 nan 8.380 nan 0.000 0.482 39 W N 1.470 122.797 121.300 0.045 0.000 2.578 39 W HA 0.357 4.984 4.660 -0.055 0.000 0.353 39 W C 0.251 176.803 176.519 0.055 0.000 1.088 39 W CA -0.773 56.617 57.345 0.076 0.000 1.235 39 W CB 0.638 30.166 29.460 0.112 0.000 1.362 39 W HN -0.185 nan 8.180 nan 0.000 0.592 40 E N 4.099 124.465 120.200 0.278 0.000 2.146 40 E HA 0.275 4.592 4.350 -0.055 0.000 0.282 40 E C -2.198 174.511 176.600 0.183 0.000 0.989 40 E CA -2.091 54.412 56.400 0.172 0.000 0.799 40 E CB 1.290 31.056 29.700 0.110 0.000 1.088 40 E HN -0.049 nan 8.360 nan 0.000 0.397 41 P HA 0.153 nan 4.420 nan 0.000 0.290 41 P C -0.979 176.360 177.300 0.066 0.000 1.276 41 P CA -0.450 62.712 63.100 0.103 0.000 0.808 41 P CB 1.376 33.119 31.700 0.072 0.000 0.966 42 V N 3.699 123.649 119.914 0.061 0.000 2.532 42 V HA 0.275 4.363 4.120 -0.055 0.000 0.294 42 V C -0.656 175.452 176.094 0.023 0.000 1.036 42 V CA -0.457 61.862 62.300 0.032 0.000 0.876 42 V CB 1.833 33.681 31.823 0.041 0.000 1.012 42 V HN 0.511 nan 8.190 nan 0.000 0.432 43 D N 3.816 124.206 120.400 -0.017 0.000 2.362 43 D HA 0.684 5.291 4.640 -0.055 0.000 0.247 43 D C -0.302 176.008 176.300 0.016 0.000 1.050 43 D CA -0.172 53.819 54.000 -0.014 0.000 0.839 43 D CB 3.045 43.716 40.800 -0.215 0.000 1.283 43 D HN 0.499 nan 8.370 nan 0.000 0.477 44 V N -0.683 119.298 119.914 0.112 0.000 3.102 44 V HA 0.897 4.984 4.120 -0.055 0.000 0.312 44 V C -1.338 174.885 176.094 0.215 0.000 1.135 44 V CA -0.847 61.480 62.300 0.045 0.000 1.022 44 V CB 1.828 33.616 31.823 -0.058 0.000 1.056 44 V HN 0.653 nan 8.190 nan 0.000 0.436 45 Y N -0.067 120.275 120.300 0.070 0.000 2.689 45 Y HA 0.860 5.349 4.550 -0.102 0.000 0.333 45 Y C -1.729 174.132 175.900 -0.066 0.000 1.208 45 Y CA -1.634 56.464 58.100 -0.003 0.000 1.055 45 Y CB 1.511 39.987 38.460 0.026 0.000 1.304 45 Y HN 0.726 nan 8.280 nan 0.000 0.455 46 L N 1.698 122.963 121.223 0.071 0.000 2.341 46 L HA 0.612 4.919 4.340 -0.055 0.000 0.267 46 L C -0.774 176.131 176.870 0.059 0.000 1.009 46 L CA -0.888 53.957 54.840 0.008 0.000 0.819 46 L CB 2.481 44.511 42.059 -0.048 0.000 1.323 46 L HN 0.784 nan 8.230 nan 0.000 0.425 47 E N 0.272 120.505 120.200 0.055 0.000 2.244 47 E HA 0.270 4.587 4.350 -0.055 0.000 0.266 47 E C -1.370 175.229 176.600 -0.001 0.000 0.914 47 E CA -0.848 55.570 56.400 0.029 0.000 0.794 47 E CB 2.045 31.790 29.700 0.075 0.000 1.210 47 E HN 0.560 nan 8.360 nan 0.000 0.414 48 D N 0.170 120.564 120.400 -0.010 0.000 2.478 48 D HA 0.023 4.630 4.640 -0.055 0.000 0.274 48 D C 0.341 176.643 176.300 0.003 0.000 1.234 48 D CA -0.326 53.672 54.000 -0.003 0.000 1.069 48 D CB 0.372 41.172 40.800 -0.000 0.000 1.113 48 D HN 0.189 nan 8.370 nan 0.000 0.571 49 D N -1.328 119.074 120.400 0.004 0.000 2.350 49 D HA -0.095 4.512 4.640 -0.055 0.000 0.216 49 D C 1.115 177.419 176.300 0.006 0.000 0.968 49 D CA 0.869 54.873 54.000 0.005 0.000 0.894 49 D CB 0.105 40.908 40.800 0.005 0.000 0.909 49 D HN 0.277 nan 8.370 nan 0.000 0.520 50 Q N -0.972 118.832 119.800 0.006 0.000 2.319 50 Q HA 0.270 4.577 4.340 -0.055 0.000 0.202 50 Q C 1.342 177.346 176.000 0.007 0.000 0.896 50 Q CA 0.409 56.216 55.803 0.006 0.000 0.942 50 Q CB 0.631 29.373 28.738 0.006 0.000 1.083 50 Q HN 0.242 nan 8.270 nan 0.000 0.510 51 G N -0.658 108.148 108.800 0.008 0.000 2.179 51 G HA2 -0.274 3.653 3.960 -0.055 0.000 0.260 51 G HA3 -0.274 3.653 3.960 -0.055 0.000 0.260 51 G C 0.305 175.205 174.900 -0.000 0.000 0.977 51 G CA 0.106 45.214 45.100 0.013 0.000 0.641 51 G HN 0.598 nan 8.290 nan 0.000 0.533 52 A N 0.014 122.828 122.820 -0.011 0.000 2.340 52 A HA 0.733 5.020 4.320 -0.055 0.000 0.268 52 A C 0.696 178.232 177.584 -0.080 0.000 1.100 52 A CA -0.392 51.626 52.037 -0.032 0.000 0.803 52 A CB 0.398 19.395 19.000 -0.005 0.000 1.043 52 A HN 0.760 nan 8.150 nan 0.000 0.488 53 I N 2.115 122.581 120.570 -0.173 0.000 2.618 53 I HA -0.011 4.126 4.170 -0.055 0.000 0.284 53 I C 1.075 176.916 176.117 -0.461 0.000 1.146 53 I CA 0.593 61.655 61.300 -0.397 0.000 1.425 53 I CB 0.605 38.186 38.000 -0.699 0.000 1.383 53 I HN 0.765 nan 8.210 nan 0.000 0.562 54 I N 5.371 125.697 120.570 -0.406 0.000 4.323 54 I HA 0.379 4.516 4.170 -0.055 0.000 0.328 54 I C 0.455 176.459 176.117 -0.189 0.000 1.310 54 I CA 0.219 61.412 61.300 -0.178 0.000 1.186 54 I CB 0.455 38.425 38.000 -0.050 0.000 1.130 54 I HN 0.664 nan 8.210 nan 0.000 0.411 55 A N 0.839 123.403 122.820 -0.427 0.000 2.566 55 A HA 0.838 5.125 4.320 -0.055 0.000 0.297 55 A C -1.373 176.065 177.584 -0.245 0.000 1.059 55 A CA -0.017 51.906 52.037 -0.190 0.000 0.691 55 A CB 1.236 20.184 19.000 -0.086 0.000 1.282 55 A HN 0.222 nan 8.150 nan 0.000 0.401 56 A N 1.488 124.286 122.820 -0.036 0.000 2.539 56 A HA 0.896 5.183 4.320 -0.055 0.000 0.296 56 A C -0.923 176.703 177.584 0.070 0.000 1.073 56 A CA -0.242 51.805 52.037 0.018 0.000 0.700 56 A CB 1.582 20.468 19.000 -0.191 0.000 1.296 56 A HN 1.739 nan 8.150 nan 0.000 0.405 57 M N 1.847 121.533 119.600 0.143 0.000 2.183 57 M HA 0.417 4.864 4.480 -0.055 0.000 0.277 57 M C -1.419 174.985 176.300 0.174 0.000 0.995 57 M CA -0.133 55.211 55.300 0.073 0.000 0.969 57 M CB 1.709 34.274 32.600 -0.059 0.000 1.659 57 M HN 0.565 nan 8.290 nan 0.000 0.462 58 S N 6.431 122.233 115.700 0.169 0.000 2.410 58 S HA 0.564 5.001 4.470 -0.055 0.000 0.304 58 S C -0.391 174.252 174.600 0.072 0.000 1.095 58 S CA -0.550 57.753 58.200 0.173 0.000 1.089 58 S CB 0.518 63.850 63.200 0.220 0.000 0.968 58 S HN 0.716 nan 8.310 nan 0.000 0.480 59 M N 3.468 123.108 119.600 0.067 0.000 2.478 59 M HA 0.537 4.984 4.480 -0.055 0.000 0.327 59 M C -0.812 175.553 176.300 0.109 0.000 1.187 59 M CA -0.472 54.862 55.300 0.056 0.000 1.022 59 M CB 1.070 33.702 32.600 0.054 0.000 1.629 59 M HN 0.335 nan 8.290 nan 0.000 0.461 60 L N 2.888 124.205 121.223 0.157 0.000 2.385 60 L HA 0.537 4.844 4.340 -0.055 0.000 0.273 60 L C -1.418 175.769 176.870 0.528 0.000 0.990 60 L CA -0.953 54.076 54.840 0.315 0.000 0.821 60 L CB 1.925 44.111 42.059 0.212 0.000 1.279 60 L HN 0.480 nan 8.230 nan 0.000 0.412 61 L N 2.572 124.086 121.223 0.484 0.000 2.295 61 L HA 0.761 5.068 4.340 -0.055 0.000 0.285 61 L C 0.477 177.468 176.870 0.201 0.000 1.035 61 L CA 0.072 55.119 54.840 0.346 0.000 0.806 61 L CB 1.642 43.804 42.059 0.172 0.000 1.214 61 L HN 0.593 nan 8.230 nan 0.000 0.426 62 G N 1.352 110.120 108.800 -0.053 0.000 2.537 62 G HA2 0.527 4.454 3.960 -0.055 0.000 0.308 62 G HA3 0.527 4.454 3.960 -0.055 0.000 0.308 62 G C -1.115 173.652 174.900 -0.222 0.000 1.237 62 G CA -0.546 44.149 45.100 -0.674 0.000 0.968 62 G HN 0.436 nan 8.290 nan 0.000 0.481 63 D N -0.135 120.108 120.400 -0.262 0.000 2.358 63 D HA 0.512 5.119 4.640 -0.055 0.000 0.244 63 D C 0.723 176.995 176.300 -0.047 0.000 1.163 63 D CA 0.404 54.345 54.000 -0.098 0.000 0.945 63 D CB 1.738 42.474 40.800 -0.106 0.000 1.152 63 D HN 0.550 nan 8.370 nan 0.000 0.451 64 T N -3.138 111.415 114.554 -0.002 0.000 2.804 64 T HA 0.472 4.789 4.350 -0.055 0.000 0.290 64 T C -2.374 172.304 174.700 -0.036 0.000 1.099 64 T CA -1.287 60.806 62.100 -0.011 0.000 1.011 64 T CB 1.343 70.227 68.868 0.026 0.000 1.291 64 T HN -0.076 nan 8.240 nan 0.000 0.523 65 P HA 0.182 nan 4.420 nan 0.000 0.245 65 P C 0.489 177.760 177.300 -0.050 0.000 1.212 65 P CA 0.360 63.428 63.100 -0.054 0.000 0.774 65 P CB -0.102 31.559 31.700 -0.063 0.000 0.999 66 T N -3.562 110.962 114.554 -0.051 0.000 2.870 66 T HA 0.224 4.541 4.350 -0.055 0.000 0.277 66 T C 0.707 175.403 174.700 -0.007 0.000 1.000 66 T CA -0.584 61.491 62.100 -0.041 0.000 0.982 66 T CB 0.896 69.719 68.868 -0.076 0.000 1.249 66 T HN -0.148 nan 8.240 nan 0.000 0.589 67 D N -0.762 119.642 120.400 0.006 0.000 2.349 67 D HA 0.090 4.697 4.640 -0.055 0.000 0.224 67 D C 0.194 176.528 176.300 0.056 0.000 1.029 67 D CA 0.135 54.150 54.000 0.025 0.000 0.879 67 D CB 0.007 40.820 40.800 0.022 0.000 0.906 67 D HN 0.192 nan 8.370 nan 0.000 0.528 68 K N 0.704 121.154 120.400 0.083 0.000 2.156 68 K HA 0.352 4.640 4.320 -0.055 0.000 0.250 68 K C 0.473 177.209 176.600 0.227 0.000 0.955 68 K CA -0.696 55.692 56.287 0.168 0.000 0.855 68 K CB 2.018 34.666 32.500 0.248 0.000 1.101 68 K HN -0.096 nan 8.250 nan 0.000 0.434 69 K N 0.976 121.521 120.400 0.241 0.000 2.087 69 K HA 0.325 4.613 4.320 -0.055 0.000 0.255 69 K C -0.306 176.519 176.600 0.375 0.000 0.988 69 K CA -0.631 55.799 56.287 0.238 0.000 0.915 69 K CB 0.640 33.226 32.500 0.143 0.000 1.043 69 K HN 0.426 nan 8.250 nan 0.000 0.457 70 F N 1.149 121.213 119.950 0.191 0.000 2.388 70 F HA 0.407 4.903 4.527 -0.051 0.000 0.358 70 F C -0.654 175.281 175.800 0.225 0.000 1.122 70 F CA -0.965 57.137 58.000 0.169 0.000 1.056 70 F CB 0.841 40.000 39.000 0.265 0.000 1.155 70 F HN 0.480 nan 8.300 nan 0.000 0.461 71 A N 6.483 129.105 122.820 -0.331 0.000 2.260 71 A HA 0.535 4.822 4.320 -0.055 0.000 0.308 71 A C -2.046 175.313 177.584 -0.375 0.000 1.254 71 A CA -0.389 51.532 52.037 -0.192 0.000 0.874 71 A CB 0.044 19.005 19.000 -0.064 0.000 1.153 71 A HN 0.764 nan 8.150 nan 0.000 0.527 72 Y N 2.168 122.280 120.300 -0.313 0.000 2.373 72 Y HA 0.555 5.074 4.550 -0.051 0.000 0.336 72 Y C -0.292 175.593 175.900 -0.025 0.000 0.979 72 Y CA -1.288 56.663 58.100 -0.247 0.000 1.080 72 Y CB 1.804 40.132 38.460 -0.219 0.000 1.190 72 Y HN 0.786 nan 8.280 nan 0.000 0.446 73 A N 4.659 127.302 122.820 -0.294 0.000 2.654 73 A HA 0.430 4.717 4.320 -0.055 0.000 0.345 73 A C -0.218 177.025 177.584 -0.567 0.000 1.368 73 A CA -0.454 51.399 52.037 -0.306 0.000 0.895 73 A CB -0.203 18.750 19.000 -0.078 0.000 1.143 73 A HN 0.686 nan 8.150 nan 0.000 0.490 74 S N 2.106 117.245 115.700 -0.935 0.000 2.555 74 S HA 0.129 4.566 4.470 -0.055 0.000 0.293 74 S C 0.828 175.230 174.600 -0.330 0.000 1.248 74 S CA 0.477 58.223 58.200 -0.757 0.000 1.096 74 S CB -0.531 62.379 63.200 -0.483 0.000 0.881 74 S HN 0.703 nan 8.310 nan 0.000 0.498 75 K N 1.559 121.847 120.400 -0.186 0.000 3.088 75 K HA -0.183 4.104 4.320 -0.055 0.000 0.273 75 K C 0.548 177.064 176.600 -0.141 0.000 1.111 75 K CA 0.755 56.948 56.287 -0.156 0.000 0.803 75 K CB -2.020 30.346 32.500 -0.224 0.000 1.226 75 K HN 0.739 nan 8.250 nan 0.000 0.485 76 G N 0.745 109.484 108.800 -0.102 0.000 2.705 76 G HA2 0.609 4.537 3.960 -0.055 0.000 0.299 76 G HA3 0.609 4.537 3.960 -0.055 0.000 0.299 76 G C -2.646 172.232 174.900 -0.037 0.000 1.315 76 G CA -1.099 43.950 45.100 -0.085 0.000 1.045 76 G HN -0.101 nan 8.290 nan 0.000 0.517 77 P HA 0.302 nan 4.420 nan 0.000 0.282 77 P C -0.626 176.613 177.300 -0.102 0.000 1.287 77 P CA -0.413 62.583 63.100 -0.173 0.000 0.792 77 P CB 1.453 32.979 31.700 -0.291 0.000 1.163 78 V N 2.105 122.004 119.914 -0.026 0.000 2.304 78 V HA 0.411 4.498 4.120 -0.055 0.000 0.269 78 V C 0.572 176.713 176.094 0.078 0.000 1.036 78 V CA 0.354 62.679 62.300 0.042 0.000 0.840 78 V CB -0.808 31.070 31.823 0.092 0.000 1.036 78 V HN 0.706 nan 8.190 nan 0.000 0.466 79 M N 1.896 121.395 119.600 -0.169 0.000 3.417 79 M HA 0.427 4.875 4.480 -0.055 0.000 0.309 79 M C -1.839 173.835 176.300 -1.044 0.000 1.072 79 M CA -0.822 54.264 55.300 -0.358 0.000 0.882 79 M CB 1.340 33.840 32.600 -0.167 0.000 1.786 79 M HN 0.263 nan 8.290 nan 0.000 0.556 80 D N 1.429 121.282 120.400 -0.911 0.000 2.393 80 D HA 0.418 5.025 4.640 -0.055 0.000 0.232 80 D C 0.684 176.734 176.300 -0.416 0.000 1.192 80 D CA -0.173 53.343 54.000 -0.807 0.000 0.882 80 D CB 1.309 41.868 40.800 -0.402 0.000 1.038 80 D HN 0.508 nan 8.370 nan 0.000 0.499 81 V N 3.299 123.004 119.914 -0.348 0.000 2.867 81 V HA -0.205 3.882 4.120 -0.055 0.000 0.260 81 V C 2.460 178.493 176.094 -0.101 0.000 1.099 81 V CA 2.105 64.322 62.300 -0.138 0.000 1.122 81 V CB -1.062 30.779 31.823 0.030 0.000 0.708 81 V HN 0.748 nan 8.190 nan 0.000 0.490 82 T N -2.489 111.847 114.554 -0.362 0.000 3.072 82 T HA -0.105 4.212 4.350 -0.055 0.000 0.266 82 T C 1.002 175.588 174.700 -0.191 0.000 1.127 82 T CA 0.743 62.545 62.100 -0.496 0.000 1.107 82 T CB -0.326 68.160 68.868 -0.636 0.000 0.910 82 T HN 0.401 nan 8.240 nan 0.000 0.513 83 D N 1.769 122.077 120.400 -0.153 0.000 2.551 83 D HA 0.176 4.784 4.640 -0.055 0.000 0.223 83 D C 1.269 177.527 176.300 -0.070 0.000 1.144 83 D CA -0.389 53.555 54.000 -0.094 0.000 1.025 83 D CB 0.225 40.969 40.800 -0.094 0.000 1.085 83 D HN 0.114 nan 8.370 nan 0.000 0.506 84 V N 2.178 122.048 119.914 -0.072 0.000 2.490 84 V HA -0.207 3.880 4.120 -0.055 0.000 0.250 84 V C 1.827 177.874 176.094 -0.078 0.000 1.061 84 V CA 1.409 63.624 62.300 -0.143 0.000 1.064 84 V CB -0.247 31.326 31.823 -0.418 0.000 0.670 84 V HN 0.401 nan 8.190 nan 0.000 0.461 85 D N -0.063 120.346 120.400 0.015 0.000 2.144 85 D HA -0.123 4.484 4.640 -0.055 0.000 0.200 85 D C 1.976 178.310 176.300 0.057 0.000 0.978 85 D CA 1.027 55.092 54.000 0.107 0.000 0.833 85 D CB -0.128 40.736 40.800 0.107 0.000 0.961 85 D HN 0.381 nan 8.370 nan 0.000 0.470 86 L N 0.659 121.889 121.223 0.011 0.000 2.109 86 L HA -0.050 4.257 4.340 -0.055 0.000 0.207 86 L C 2.084 178.940 176.870 -0.022 0.000 1.086 86 L CA 1.065 55.899 54.840 -0.011 0.000 0.760 86 L CB -0.627 41.411 42.059 -0.035 0.000 0.910 86 L HN -0.029 nan 8.230 nan 0.000 0.437 87 L N -0.384 120.820 121.223 -0.032 0.000 2.012 87 L HA -0.215 4.092 4.340 -0.055 0.000 0.210 87 L C 2.035 178.927 176.870 0.038 0.000 1.073 87 L CA 1.951 56.760 54.840 -0.052 0.000 0.748 87 L CB -0.973 41.045 42.059 -0.068 0.000 0.891 87 L HN 0.289 nan 8.230 nan 0.000 0.431 88 D N -0.359 120.121 120.400 0.133 0.000 2.123 88 D HA -0.199 4.408 4.640 -0.055 0.000 0.196 88 D C 2.324 178.680 176.300 0.094 0.000 0.992 88 D CA 1.423 55.542 54.000 0.199 0.000 0.833 88 D CB -0.129 40.805 40.800 0.224 0.000 0.954 88 D HN 0.402 nan 8.370 nan 0.000 0.455 89 R N -0.182 120.347 120.500 0.048 0.000 2.081 89 R HA -0.083 4.224 4.340 -0.055 0.000 0.235 89 R C 2.285 178.574 176.300 -0.018 0.000 1.131 89 R CA 0.541 56.648 56.100 0.011 0.000 0.960 89 R CB -0.402 29.898 30.300 -0.000 0.000 0.856 89 R HN 0.147 nan 8.270 nan 0.000 0.436 90 L N 0.625 121.826 121.223 -0.037 0.000 2.056 90 L HA -0.105 4.203 4.340 -0.055 0.000 0.207 90 L C 2.000 178.829 176.870 -0.068 0.000 1.078 90 L CA 1.521 56.318 54.840 -0.073 0.000 0.749 90 L CB -0.221 41.771 42.059 -0.112 0.000 0.901 90 L HN -0.097 nan 8.230 nan 0.000 0.433 91 V N -0.042 119.849 119.914 -0.039 0.000 2.490 91 V HA -0.257 3.830 4.120 -0.055 0.000 0.250 91 V C 2.220 178.329 176.094 0.025 0.000 1.061 91 V CA 1.799 64.105 62.300 0.010 0.000 1.064 91 V CB -0.828 31.095 31.823 0.167 0.000 0.670 91 V HN 0.457 nan 8.190 nan 0.000 0.461 92 D N -0.262 120.149 120.400 0.018 0.000 2.144 92 D HA -0.140 4.467 4.640 -0.055 0.000 0.199 92 D C 2.273 178.561 176.300 -0.020 0.000 0.984 92 D CA 0.969 54.970 54.000 0.002 0.000 0.834 92 D CB -0.115 40.684 40.800 -0.001 0.000 0.955 92 D HN 0.401 nan 8.370 nan 0.000 0.465 93 E N 0.680 120.855 120.200 -0.041 0.000 2.077 93 E HA -0.094 4.223 4.350 -0.055 0.000 0.193 93 E C 2.098 178.665 176.600 -0.056 0.000 0.989 93 E CA 0.787 57.145 56.400 -0.070 0.000 0.800 93 E CB -0.292 29.340 29.700 -0.113 0.000 0.746 93 E HN 0.219 nan 8.360 nan 0.000 0.452 94 A N 1.012 123.808 122.820 -0.040 0.000 1.902 94 A HA -0.132 4.155 4.320 -0.055 0.000 0.217 94 A C 2.625 180.208 177.584 -0.002 0.000 1.181 94 A CA 1.479 53.503 52.037 -0.021 0.000 0.623 94 A CB -0.703 18.286 19.000 -0.018 0.000 0.818 94 A HN 0.136 nan 8.150 nan 0.000 0.443 95 V N 0.264 120.182 119.914 0.007 0.000 2.343 95 V HA -0.300 3.787 4.120 -0.055 0.000 0.247 95 V C 2.445 178.540 176.094 0.003 0.000 1.051 95 V CA 2.404 64.712 62.300 0.013 0.000 1.036 95 V CB -0.737 31.094 31.823 0.015 0.000 0.654 95 V HN 0.552 nan 8.190 nan 0.000 0.451 96 K N 0.380 120.774 120.400 -0.010 0.000 2.026 96 K HA -0.137 4.150 4.320 -0.055 0.000 0.208 96 K C 2.335 178.928 176.600 -0.013 0.000 1.048 96 K CA 1.544 57.822 56.287 -0.014 0.000 0.929 96 K CB -0.474 32.009 32.500 -0.028 0.000 0.713 96 K HN 0.469 nan 8.250 nan 0.000 0.439 97 A N 1.389 124.197 122.820 -0.019 0.000 1.933 97 A HA -0.125 4.163 4.320 -0.055 0.000 0.218 97 A C 2.082 179.668 177.584 0.003 0.000 1.175 97 A CA 1.251 53.279 52.037 -0.015 0.000 0.628 97 A CB -0.618 18.368 19.000 -0.024 0.000 0.814 97 A HN 0.175 nan 8.150 nan 0.000 0.444 98 L N -1.214 120.016 121.223 0.011 0.000 2.275 98 L HA -0.122 4.185 4.340 -0.055 0.000 0.215 98 L C 0.913 177.798 176.870 0.026 0.000 1.119 98 L CA 0.923 55.777 54.840 0.025 0.000 0.790 98 L CB -0.604 41.472 42.059 0.029 0.000 0.919 98 L HN 0.490 nan 8.230 nan 0.000 0.443 99 D N 0.421 120.832 120.400 0.018 0.000 2.686 99 D HA -0.205 4.402 4.640 -0.055 0.000 0.235 99 D C 1.111 177.427 176.300 0.028 0.000 1.160 99 D CA 0.893 54.904 54.000 0.018 0.000 0.645 99 D CB -0.982 39.827 40.800 0.015 0.000 1.039 99 D HN 0.575 nan 8.370 nan 0.000 0.423 100 G N -0.300 108.520 108.800 0.034 0.000 2.168 100 G HA2 -0.447 3.480 3.960 -0.055 0.000 0.263 100 G HA3 -0.447 3.480 3.960 -0.055 0.000 0.263 100 G C 1.209 176.146 174.900 0.060 0.000 0.977 100 G CA 0.730 45.857 45.100 0.045 0.000 0.659 100 G HN 0.583 nan 8.290 nan 0.000 0.533 101 R N 0.140 120.676 120.500 0.060 0.000 2.193 101 R HA 0.425 4.732 4.340 -0.055 0.000 0.213 101 R C 1.516 177.880 176.300 0.106 0.000 1.055 101 R CA 1.042 57.185 56.100 0.073 0.000 0.995 101 R CB 0.123 30.460 30.300 0.061 0.000 0.893 101 R HN 0.610 nan 8.270 nan 0.000 0.459 102 A N 0.159 123.041 122.820 0.103 0.000 2.325 102 A HA 0.300 4.587 4.320 -0.055 0.000 0.333 102 A C 0.143 177.827 177.584 0.167 0.000 1.155 102 A CA -0.740 51.375 52.037 0.129 0.000 0.814 102 A CB 0.487 19.517 19.000 0.050 0.000 1.206 102 A HN 0.375 nan 8.150 nan 0.000 0.482 103 Y N 0.893 121.288 120.300 0.159 0.000 2.517 103 Y HA 0.507 5.026 4.550 -0.052 0.000 0.281 103 Y C 0.141 176.164 175.900 0.205 0.000 1.125 103 Y CA 0.183 58.388 58.100 0.173 0.000 1.283 103 Y CB -0.083 38.498 38.460 0.201 0.000 1.042 103 Y HN 0.511 nan 8.280 nan 0.000 0.547 104 V N 1.084 120.768 119.914 -0.382 0.000 3.167 104 V HA 0.496 4.583 4.120 -0.055 0.000 0.293 104 V C -2.189 173.790 176.094 -0.192 0.000 1.379 104 V CA -1.251 60.890 62.300 -0.266 0.000 1.019 104 V CB 2.219 33.885 31.823 -0.262 0.000 1.115 104 V HN 0.157 nan 8.190 nan 0.000 0.442 105 L N 5.408 126.602 121.223 -0.047 0.000 2.342 105 L HA 0.738 5.045 4.340 -0.055 0.000 0.276 105 L C -0.524 176.416 176.870 0.116 0.000 0.997 105 L CA -0.100 54.760 54.840 0.033 0.000 0.838 105 L CB 1.298 43.437 42.059 0.133 0.000 1.224 105 L HN 0.817 nan 8.230 nan 0.000 0.416 106 R N 4.965 125.514 120.500 0.082 0.000 2.514 106 R HA 0.768 5.076 4.340 -0.055 0.000 0.301 106 R C -1.823 174.653 176.300 0.293 0.000 0.962 106 R CA -0.533 55.643 56.100 0.128 0.000 0.882 106 R CB 1.140 31.577 30.300 0.228 0.000 1.143 106 R HN 0.611 nan 8.270 nan 0.000 0.452 107 F N 1.215 121.231 119.950 0.110 0.000 2.581 107 F HA 0.406 4.910 4.527 -0.038 0.000 0.311 107 F C -1.404 174.431 175.800 0.059 0.000 1.113 107 F CA -1.588 56.432 58.000 0.033 0.000 0.935 107 F CB 1.758 40.726 39.000 -0.053 0.000 1.232 107 F HN 0.432 nan 8.300 nan 0.000 0.445 108 D N 1.545 122.055 120.400 0.183 0.000 2.456 108 D HA 0.274 4.882 4.640 -0.055 0.000 0.287 108 D C -3.151 173.177 176.300 0.047 0.000 1.186 108 D CA -1.933 52.138 54.000 0.117 0.000 0.916 108 D CB 0.867 41.784 40.800 0.195 0.000 1.029 108 D HN 0.278 nan 8.370 nan 0.000 0.498 109 P HA 0.083 nan 4.420 nan 0.000 0.272 109 P C -0.179 176.975 177.300 -0.244 0.000 1.223 109 P CA -0.183 62.880 63.100 -0.062 0.000 0.784 109 P CB 1.235 32.951 31.700 0.026 0.000 0.923 110 E N 0.719 120.642 120.200 -0.461 0.000 2.148 110 E HA 0.217 4.534 4.350 -0.055 0.000 0.308 110 E C -0.299 175.909 176.600 -0.653 0.000 1.278 110 E CA -0.293 55.460 56.400 -1.079 0.000 1.368 110 E CB 0.182 29.293 29.700 -0.982 0.000 1.229 110 E HN 0.140 nan 8.360 nan 0.000 0.494 111 V N 0.863 120.599 119.914 -0.296 0.000 2.555 111 V HA 0.585 4.672 4.120 -0.055 0.000 0.302 111 V C -0.263 175.953 176.094 0.203 0.000 1.038 111 V CA -0.765 61.523 62.300 -0.021 0.000 0.887 111 V CB 1.577 33.409 31.823 0.014 0.000 0.991 111 V HN 0.472 nan 8.190 nan 0.000 0.434 112 A N 5.575 128.522 122.820 0.211 0.000 2.565 112 A HA 0.257 4.544 4.320 -0.055 0.000 0.237 112 A C -0.408 177.332 177.584 0.261 0.000 1.053 112 A CA 0.245 52.441 52.037 0.265 0.000 0.755 112 A CB -0.255 18.835 19.000 0.151 0.000 0.980 112 A HN 1.266 nan 8.150 nan 0.000 0.506 113 Y N 2.771 123.192 120.300 0.202 0.000 2.397 113 Y HA 0.417 4.935 4.550 -0.053 0.000 0.335 113 Y C 0.577 176.567 175.900 0.150 0.000 1.213 113 Y CA 0.902 59.109 58.100 0.177 0.000 1.391 113 Y CB 0.658 39.183 38.460 0.109 0.000 1.293 113 Y HN 1.003 nan 8.280 nan 0.000 0.557 114 S N 3.016 118.111 115.700 -1.009 0.000 2.543 114 S HA 0.230 4.667 4.470 -0.055 0.000 0.274 114 S C -0.520 173.648 174.600 -0.719 0.000 1.149 114 S CA -0.875 56.993 58.200 -0.553 0.000 0.866 114 S CB 1.356 64.471 63.200 -0.142 0.000 1.111 114 S HN 0.676 nan 8.310 nan 0.000 0.457 115 D N 1.370 121.617 120.400 -0.256 0.000 2.144 115 D HA -0.084 4.524 4.640 -0.055 0.000 0.199 115 D C 1.590 177.853 176.300 -0.062 0.000 0.984 115 D CA 1.558 55.509 54.000 -0.081 0.000 0.834 115 D CB -0.060 40.778 40.800 0.063 0.000 0.955 115 D HN 0.826 nan 8.370 nan 0.000 0.465 116 E N -0.238 119.943 120.200 -0.032 0.000 2.051 116 E HA -0.170 4.147 4.350 -0.055 0.000 0.192 116 E C 2.064 178.711 176.600 0.078 0.000 0.991 116 E CA 0.566 56.980 56.400 0.024 0.000 0.799 116 E CB -0.241 29.476 29.700 0.028 0.000 0.748 116 E HN 0.321 nan 8.360 nan 0.000 0.449 117 F N 1.089 120.951 119.950 -0.147 0.000 2.134 117 F HA -0.228 4.265 4.527 -0.058 0.000 0.299 117 F C 2.263 177.991 175.800 -0.121 0.000 1.097 117 F CA 1.330 59.248 58.000 -0.136 0.000 1.264 117 F CB -0.060 38.837 39.000 -0.171 0.000 1.001 117 F HN 0.101 nan 8.300 nan 0.000 0.479 118 N N -0.072 118.489 118.700 -0.231 0.000 2.069 118 N HA -0.185 4.522 4.740 -0.055 0.000 0.191 118 N C 1.587 177.033 175.510 -0.107 0.000 1.031 118 N CA 2.357 55.261 53.050 -0.244 0.000 0.852 118 N CB -0.500 37.913 38.487 -0.123 0.000 1.018 118 N HN 0.178 nan 8.380 nan 0.000 0.423 119 T N -1.053 113.483 114.554 -0.030 0.000 2.777 119 T HA -0.088 4.229 4.350 -0.055 0.000 0.266 119 T C 1.743 176.479 174.700 0.060 0.000 1.040 119 T CA 1.715 63.830 62.100 0.025 0.000 1.141 119 T CB -0.708 68.183 68.868 0.040 0.000 0.868 119 T HN 0.315 nan 8.240 nan 0.000 0.444 120 T N 2.556 117.158 114.554 0.080 0.000 2.684 120 T HA 0.002 4.320 4.350 -0.055 0.000 0.267 120 T C 1.987 176.793 174.700 0.177 0.000 1.036 120 T CA 0.941 63.138 62.100 0.162 0.000 1.148 120 T CB -0.510 68.467 68.868 0.181 0.000 0.863 120 T HN 0.243 nan 8.240 nan 0.000 0.436 121 L N 0.676 121.899 121.223 0.001 0.000 2.012 121 L HA -0.179 4.128 4.340 -0.055 0.000 0.210 121 L C 2.934 179.934 176.870 0.217 0.000 1.073 121 L CA 1.503 56.361 54.840 0.030 0.000 0.748 121 L CB -0.597 41.287 42.059 -0.292 0.000 0.891 121 L HN 0.327 nan 8.230 nan 0.000 0.431 122 Q N -0.408 119.453 119.800 0.102 0.000 2.124 122 Q HA -0.210 4.097 4.340 -0.055 0.000 0.202 122 Q C 1.790 177.851 176.000 0.101 0.000 0.977 122 Q CA 1.407 57.267 55.803 0.095 0.000 0.850 122 Q CB -0.141 28.628 28.738 0.052 0.000 0.901 122 Q HN 0.456 nan 8.270 nan 0.000 0.429 123 D N -0.071 120.407 120.400 0.129 0.000 2.218 123 D HA -0.134 4.473 4.640 -0.055 0.000 0.204 123 D C 1.265 177.595 176.300 0.050 0.000 0.976 123 D CA 1.081 55.134 54.000 0.089 0.000 0.853 123 D CB -0.114 40.752 40.800 0.110 0.000 0.939 123 D HN 0.400 nan 8.370 nan 0.000 0.481 124 H N -0.971 118.133 119.070 0.058 0.000 2.533 124 H HA 0.198 4.721 4.556 -0.054 0.000 0.271 124 H C 1.353 176.582 175.328 -0.166 0.000 1.000 124 H CA 0.612 56.673 56.048 0.023 0.000 1.149 124 H CB 0.726 30.604 29.762 0.192 0.000 1.375 124 H HN 0.217 nan 8.280 nan 0.000 0.582 125 G N 0.489 109.261 108.800 -0.047 0.000 2.175 125 G HA2 -0.269 3.659 3.960 -0.055 0.000 0.244 125 G HA3 -0.269 3.659 3.960 -0.055 0.000 0.244 125 G C -0.237 174.527 174.900 -0.225 0.000 0.982 125 G CA -0.251 44.748 45.100 -0.170 0.000 0.641 125 G HN 0.346 nan 8.290 nan 0.000 0.527 126 Y N -0.143 120.161 120.300 0.006 0.000 2.301 126 Y HA 0.505 5.020 4.550 -0.058 0.000 0.328 126 Y C 0.943 176.800 175.900 -0.071 0.000 1.242 126 Y CA -0.605 57.465 58.100 -0.049 0.000 1.323 126 Y CB 1.327 39.746 38.460 -0.068 0.000 1.266 126 Y HN 0.029 nan 8.280 nan 0.000 0.527 127 V N 2.408 122.363 119.914 0.067 0.000 2.370 127 V HA 0.312 4.399 4.120 -0.055 0.000 0.279 127 V C -0.067 176.053 176.094 0.044 0.000 1.029 127 V CA -0.786 61.539 62.300 0.042 0.000 0.870 127 V CB 1.193 33.029 31.823 0.021 0.000 0.984 127 V HN 0.901 nan 8.190 nan 0.000 0.451 128 T N 3.111 117.685 114.554 0.034 0.000 2.895 128 T HA 0.689 5.007 4.350 -0.055 0.000 0.283 128 T C -0.377 174.351 174.700 0.046 0.000 1.014 128 T CA -0.971 61.130 62.100 0.002 0.000 1.037 128 T CB 1.392 70.242 68.868 -0.030 0.000 1.006 128 T HN 0.600 nan 8.240 nan 0.000 0.468 129 R N 2.983 123.510 120.500 0.044 0.000 2.422 129 R HA 0.453 4.761 4.340 -0.055 0.000 0.307 129 R C 0.229 176.558 176.300 0.050 0.000 1.004 129 R CA -0.699 55.435 56.100 0.056 0.000 0.882 129 R CB 0.865 31.209 30.300 0.073 0.000 1.164 129 R HN 0.933 nan 8.270 nan 0.000 0.489 130 N N 1.469 120.188 118.700 0.032 0.000 2.611 130 N HA 0.045 4.753 4.740 -0.055 0.000 0.180 130 N C 0.722 176.188 175.510 -0.074 0.000 1.769 130 N CA -0.686 52.360 53.050 -0.006 0.000 1.349 130 N CB 0.422 38.922 38.487 0.022 0.000 0.860 130 N HN 0.109 nan 8.380 nan 0.000 0.711 131 R N 1.245 121.644 120.500 -0.168 0.000 2.285 131 R HA 0.056 4.364 4.340 -0.055 0.000 0.213 131 R C 1.205 177.458 176.300 -0.078 0.000 1.068 131 R CA 1.284 57.283 56.100 -0.169 0.000 1.004 131 R CB -0.434 29.701 30.300 -0.276 0.000 0.873 131 R HN 0.518 nan 8.270 nan 0.000 0.467 132 N N 0.404 119.081 118.700 -0.039 0.000 2.412 132 N HA -0.043 4.664 4.740 -0.055 0.000 0.184 132 N C 0.547 176.048 175.510 -0.014 0.000 1.101 132 N CA 0.323 53.364 53.050 -0.015 0.000 0.881 132 N CB 0.149 38.641 38.487 0.009 0.000 0.969 132 N HN 0.061 nan 8.380 nan 0.000 0.459 133 V N -3.314 116.592 119.914 -0.013 0.000 3.103 133 V HA 0.886 4.973 4.120 -0.055 0.000 0.318 133 V C 0.357 176.450 176.094 -0.001 0.000 1.114 133 V CA -1.433 60.864 62.300 -0.006 0.000 1.020 133 V CB 1.016 32.846 31.823 0.011 0.000 1.085 133 V HN 0.191 nan 8.190 nan 0.000 0.446 134 A N 0.867 123.698 122.820 0.017 0.000 2.483 134 A HA 0.246 4.534 4.320 -0.055 0.000 0.238 134 A C 0.867 178.464 177.584 0.021 0.000 1.070 134 A CA 0.328 52.380 52.037 0.026 0.000 0.770 134 A CB -0.238 18.798 19.000 0.060 0.000 1.008 134 A HN 0.983 nan 8.150 nan 0.000 0.497 135 D N 0.301 120.707 120.400 0.009 0.000 2.183 135 D HA 0.202 4.810 4.640 -0.055 0.000 0.203 135 D C 0.769 177.078 176.300 0.015 0.000 0.969 135 D CA 1.932 55.935 54.000 0.005 0.000 0.842 135 D CB 0.094 40.890 40.800 -0.007 0.000 0.957 135 D HN 0.722 nan 8.370 nan 0.000 0.484 136 A N -1.023 121.807 122.820 0.017 0.000 2.566 136 A HA 0.698 4.985 4.320 -0.055 0.000 0.292 136 A C 0.178 177.768 177.584 0.010 0.000 1.112 136 A CA 0.058 52.104 52.037 0.015 0.000 0.707 136 A CB 1.869 20.875 19.000 0.010 0.000 1.302 136 A HN 0.281 nan 8.150 nan 0.000 0.409 137 G N -0.778 108.018 108.800 -0.005 0.000 2.422 137 G HA2 0.331 4.258 3.960 -0.055 0.000 0.607 137 G HA3 0.331 4.258 3.960 -0.055 0.000 0.607 137 G C 0.123 174.983 174.900 -0.067 0.000 1.270 137 G CA 0.381 45.457 45.100 -0.039 0.000 0.992 137 G HN 2.009 nan 8.290 nan 0.000 0.499 138 M N -0.906 118.597 119.600 -0.161 0.000 2.686 138 M HA 0.318 4.765 4.480 -0.055 0.000 0.246 138 M C 1.310 177.500 176.300 -0.183 0.000 1.096 138 M CA 1.843 57.023 55.300 -0.200 0.000 1.076 138 M CB -0.857 31.577 32.600 -0.277 0.000 1.504 138 M HN 0.566 nan 8.290 nan 0.000 0.524 139 H N -0.068 118.980 119.070 -0.036 0.000 2.648 139 H HA 0.623 5.146 4.556 -0.055 0.000 0.265 139 H C 0.860 176.174 175.328 -0.024 0.000 0.961 139 H CA -0.203 55.822 56.048 -0.039 0.000 1.185 139 H CB 0.462 30.203 29.762 -0.035 0.000 1.449 139 H HN 0.474 nan 8.280 nan 0.000 0.523 140 A N 1.404 124.277 122.820 0.087 0.000 2.386 140 A HA 0.177 4.465 4.320 -0.055 0.000 0.246 140 A C 0.748 178.363 177.584 0.051 0.000 1.089 140 A CA -0.144 51.927 52.037 0.058 0.000 0.790 140 A CB 0.001 19.024 19.000 0.039 0.000 1.042 140 A HN 0.388 nan 8.150 nan 0.000 0.497 141 T N -0.355 114.233 114.554 0.056 0.000 2.932 141 T HA 0.281 4.599 4.350 -0.055 0.000 0.312 141 T C 1.247 175.989 174.700 0.069 0.000 1.071 141 T CA 0.072 62.213 62.100 0.070 0.000 1.128 141 T CB 0.095 69.015 68.868 0.086 0.000 0.984 141 T HN 0.368 nan 8.240 nan 0.000 0.549 142 I N 0.276 120.886 120.570 0.066 0.000 2.163 142 I HA -0.127 4.011 4.170 -0.055 0.000 0.243 142 I C 1.432 177.626 176.117 0.128 0.000 1.085 142 I CA 1.304 62.642 61.300 0.064 0.000 1.347 142 I CB -0.216 37.776 38.000 -0.014 0.000 1.044 142 I HN 0.600 nan 8.210 nan 0.000 0.408 143 Q N 1.845 121.747 119.800 0.169 0.000 2.245 143 Q HA 0.350 4.657 4.340 -0.055 0.000 0.256 143 Q C -2.247 173.840 176.000 0.145 0.000 0.942 143 Q CA -2.227 53.687 55.803 0.185 0.000 0.896 143 Q CB 0.808 29.680 28.738 0.223 0.000 1.272 143 Q HN 0.074 nan 8.270 nan 0.000 0.442 144 P HA 0.162 nan 4.420 nan 0.000 0.271 144 P C -0.042 177.307 177.300 0.082 0.000 1.216 144 P CA -0.008 63.145 63.100 0.087 0.000 0.771 144 P CB 1.022 32.768 31.700 0.077 0.000 0.864 145 R N 1.612 122.140 120.500 0.047 0.000 2.200 145 R HA 0.162 4.469 4.340 -0.055 0.000 0.208 145 R C 0.693 176.902 176.300 -0.151 0.000 1.033 145 R CA 0.355 56.470 56.100 0.024 0.000 1.000 145 R CB -0.079 30.244 30.300 0.039 0.000 0.906 145 R HN 0.461 nan 8.270 nan 0.000 0.462 146 L N 2.287 123.444 121.223 -0.110 0.000 2.265 146 L HA 0.228 4.535 4.340 -0.055 0.000 0.288 146 L C -0.885 175.906 176.870 -0.131 0.000 1.058 146 L CA -0.311 54.444 54.840 -0.142 0.000 0.809 146 L CB 1.110 43.130 42.059 -0.065 0.000 1.179 146 L HN 0.058 nan 8.230 nan 0.000 0.429 147 N N 3.495 122.060 118.700 -0.225 0.000 2.225 147 N HA 0.485 5.192 4.740 -0.055 0.000 0.298 147 N C -0.930 174.543 175.510 -0.061 0.000 1.076 147 N CA -0.703 52.266 53.050 -0.135 0.000 0.792 147 N CB 1.939 40.304 38.487 -0.203 0.000 1.498 147 N HN 0.365 nan 8.380 nan 0.000 0.474 148 M N 2.075 121.692 119.600 0.030 0.000 2.151 148 M HA 0.295 4.742 4.480 -0.055 0.000 0.349 148 M C -0.946 175.378 176.300 0.040 0.000 1.284 148 M CA -0.464 54.880 55.300 0.073 0.000 1.173 148 M CB -0.090 32.590 32.600 0.134 0.000 1.469 148 M HN 0.226 nan 8.290 nan 0.000 0.439 149 V N 5.073 125.007 119.914 0.034 0.000 2.417 149 V HA 0.387 4.475 4.120 -0.055 0.000 0.291 149 V C -0.319 175.821 176.094 0.076 0.000 1.024 149 V CA -0.959 61.358 62.300 0.028 0.000 0.861 149 V CB 2.103 33.940 31.823 0.023 0.000 0.985 149 V HN 0.666 nan 8.190 nan 0.000 0.436 150 L N 4.341 125.628 121.223 0.107 0.000 2.260 150 L HA 0.524 4.831 4.340 -0.055 0.000 0.289 150 L C -0.046 176.897 176.870 0.123 0.000 1.057 150 L CA 0.220 55.149 54.840 0.148 0.000 0.811 150 L CB 0.933 43.132 42.059 0.233 0.000 1.184 150 L HN 0.644 nan 8.230 nan 0.000 0.429 151 D N 4.770 125.239 120.400 0.115 0.000 2.422 151 D HA 0.114 4.721 4.640 -0.055 0.000 0.227 151 D C 1.034 177.419 176.300 0.142 0.000 1.190 151 D CA 0.027 54.084 54.000 0.096 0.000 0.905 151 D CB 0.559 41.399 40.800 0.066 0.000 1.034 151 D HN 0.673 nan 8.370 nan 0.000 0.507 152 L N 2.483 123.773 121.223 0.113 0.000 2.362 152 L HA -0.098 4.210 4.340 -0.055 0.000 0.219 152 L C 2.392 179.342 176.870 0.133 0.000 1.134 152 L CA 1.109 56.029 54.840 0.133 0.000 0.807 152 L CB -0.484 41.604 42.059 0.049 0.000 0.927 152 L HN 0.434 nan 8.230 nan 0.000 0.447 153 T N -3.623 110.968 114.554 0.062 0.000 3.051 153 T HA -0.124 4.193 4.350 -0.055 0.000 0.269 153 T C 1.594 176.278 174.700 -0.026 0.000 1.127 153 T CA 0.621 62.729 62.100 0.012 0.000 1.107 153 T CB -0.171 68.686 68.868 -0.019 0.000 0.898 153 T HN 0.308 nan 8.240 nan 0.000 0.517 154 K N 0.060 120.440 120.400 -0.034 0.000 2.486 154 K HA 0.157 4.444 4.320 -0.055 0.000 0.194 154 K C -0.492 175.758 176.600 -0.583 0.000 1.033 154 K CA 0.453 56.564 56.287 -0.294 0.000 1.004 154 K CB 0.064 32.343 32.500 -0.367 0.000 0.798 154 K HN 0.453 nan 8.250 nan 0.000 0.495 155 F N 0.967 120.876 119.950 -0.067 0.000 2.523 155 F HA 0.219 4.713 4.527 -0.055 0.000 0.322 155 F C -1.716 174.047 175.800 -0.060 0.000 1.361 155 F CA -2.270 55.686 58.000 -0.072 0.000 1.151 155 F CB 1.138 40.078 39.000 -0.099 0.000 1.391 155 F HN -0.132 nan 8.300 nan 0.000 0.566 156 P HA -0.171 nan 4.420 nan 0.000 0.217 156 P C 0.421 177.738 177.300 0.028 0.000 1.148 156 P CA 1.539 64.651 63.100 0.020 0.000 0.828 156 P CB 0.454 32.144 31.700 -0.016 0.000 0.783 157 D N -0.715 119.709 120.400 0.040 0.000 2.349 157 D HA 0.219 4.826 4.640 -0.055 0.000 0.214 157 D C 0.627 176.948 176.300 0.034 0.000 1.063 157 D CA -0.057 53.960 54.000 0.029 0.000 0.847 157 D CB -0.330 40.482 40.800 0.020 0.000 0.933 157 D HN 0.127 nan 8.370 nan 0.000 0.513 158 A N 0.922 123.776 122.820 0.057 0.000 2.548 158 A HA 0.040 4.327 4.320 -0.055 0.000 0.247 158 A C 1.384 178.962 177.584 -0.011 0.000 1.067 158 A CA 0.320 52.365 52.037 0.013 0.000 0.757 158 A CB 0.473 19.462 19.000 -0.019 0.000 0.996 158 A HN -0.078 nan 8.150 nan 0.000 0.504 159 K N 0.703 121.089 120.400 -0.023 0.000 2.329 159 K HA 0.096 4.384 4.320 -0.055 0.000 0.198 159 K C 0.794 177.375 176.600 -0.031 0.000 1.085 159 K CA 1.561 57.836 56.287 -0.020 0.000 0.961 159 K CB 0.228 32.719 32.500 -0.015 0.000 0.971 159 K HN 0.915 nan 8.250 nan 0.000 0.502 160 T N -2.726 111.799 114.554 -0.048 0.000 2.901 160 T HA 0.269 4.586 4.350 -0.055 0.000 0.293 160 T C 1.097 175.754 174.700 -0.073 0.000 1.084 160 T CA -0.538 61.529 62.100 -0.054 0.000 1.008 160 T CB 1.683 70.517 68.868 -0.056 0.000 1.170 160 T HN -0.124 nan 8.240 nan 0.000 0.509 161 T N 1.298 115.819 114.554 -0.055 0.000 2.685 161 T HA -0.103 4.214 4.350 -0.055 0.000 0.268 161 T C 1.907 176.622 174.700 0.025 0.000 1.034 161 T CA 1.772 63.862 62.100 -0.018 0.000 1.149 161 T CB -0.649 68.243 68.868 0.042 0.000 0.860 161 T HN 0.524 nan 8.240 nan 0.000 0.449 162 L N 0.973 122.207 121.223 0.019 0.000 2.187 162 L HA -0.132 4.175 4.340 -0.055 0.000 0.213 162 L C 2.179 179.027 176.870 -0.038 0.000 1.100 162 L CA 1.042 55.907 54.840 0.041 0.000 0.765 162 L CB -0.626 41.431 42.059 -0.003 0.000 0.904 162 L HN 0.191 nan 8.230 nan 0.000 0.437 163 D N 0.119 120.454 120.400 -0.109 0.000 2.350 163 D HA -0.090 4.517 4.640 -0.055 0.000 0.216 163 D C 1.990 178.084 176.300 -0.343 0.000 0.968 163 D CA 0.991 54.904 54.000 -0.145 0.000 0.894 163 D CB 0.079 40.820 40.800 -0.097 0.000 0.909 163 D HN 0.398 nan 8.370 nan 0.000 0.520 164 L N -1.234 119.602 121.223 -0.645 0.000 2.585 164 L HA 0.126 4.433 4.340 -0.055 0.000 0.226 164 L C 0.099 176.248 176.870 -1.201 0.000 1.113 164 L CA 0.090 54.090 54.840 -1.398 0.000 0.876 164 L CB -0.000 41.106 42.059 -1.588 0.000 1.072 164 L HN -0.091 nan 8.230 nan 0.000 0.468 165 Y N -0.111 120.021 120.300 -0.279 0.000 2.562 165 Y HA 0.483 5.000 4.550 -0.055 0.000 0.343 165 Y C -2.125 173.706 175.900 -0.115 0.000 1.025 165 Y CA -2.702 55.284 58.100 -0.189 0.000 1.082 165 Y CB 1.037 39.367 38.460 -0.217 0.000 1.264 165 Y HN -0.243 nan 8.280 nan 0.000 0.478 166 P HA 0.096 nan 4.420 nan 0.000 0.274 166 P C 0.029 177.332 177.300 0.005 0.000 1.246 166 P CA -0.091 63.027 63.100 0.030 0.000 0.795 166 P CB 1.431 33.138 31.700 0.012 0.000 1.006 167 S N 0.551 116.247 115.700 -0.007 0.000 2.374 167 S HA -0.204 4.233 4.470 -0.055 0.000 0.227 167 S C 1.782 176.354 174.600 -0.046 0.000 1.037 167 S CA 1.618 59.806 58.200 -0.020 0.000 1.024 167 S CB -0.626 62.565 63.200 -0.014 0.000 0.861 167 S HN 0.612 nan 8.310 nan 0.000 0.456 168 K N 0.537 120.904 120.400 -0.055 0.000 2.103 168 K HA -0.135 4.152 4.320 -0.055 0.000 0.207 168 K C 1.852 178.369 176.600 -0.139 0.000 1.048 168 K CA 1.703 57.941 56.287 -0.081 0.000 0.930 168 K CB -0.256 32.199 32.500 -0.074 0.000 0.716 168 K HN 0.317 nan 8.250 nan 0.000 0.444 169 T N 0.871 115.319 114.554 -0.176 0.000 2.896 169 T HA -0.007 4.310 4.350 -0.055 0.000 0.263 169 T C 1.492 176.023 174.700 -0.281 0.000 1.050 169 T CA 0.921 62.824 62.100 -0.328 0.000 1.140 169 T CB 0.026 68.631 68.868 -0.439 0.000 0.877 169 T HN 0.297 nan 8.240 nan 0.000 0.457 170 K N 1.364 121.685 120.400 -0.133 0.000 2.063 170 K HA -0.072 4.215 4.320 -0.055 0.000 0.208 170 K C 2.684 179.241 176.600 -0.073 0.000 1.048 170 K CA 1.445 57.688 56.287 -0.074 0.000 0.928 170 K CB -0.223 32.263 32.500 -0.024 0.000 0.713 170 K HN 0.155 nan 8.250 nan 0.000 0.442 171 S N 1.216 116.868 115.700 -0.080 0.000 2.359 171 S HA -0.140 4.297 4.470 -0.055 0.000 0.224 171 S C 1.738 176.293 174.600 -0.075 0.000 1.035 171 S CA 1.350 59.513 58.200 -0.062 0.000 1.018 171 S CB -0.100 63.062 63.200 -0.064 0.000 0.876 171 S HN 0.293 nan 8.310 nan 0.000 0.448 172 K N 0.713 121.030 120.400 -0.139 0.000 2.097 172 K HA 0.015 4.302 4.320 -0.055 0.000 0.206 172 K C 1.951 178.535 176.600 -0.026 0.000 1.049 172 K CA 1.173 57.377 56.287 -0.138 0.000 0.933 172 K CB -0.314 32.010 32.500 -0.294 0.000 0.717 172 K HN 0.356 nan 8.250 nan 0.000 0.442 173 I N 1.104 121.622 120.570 -0.087 0.000 2.353 173 I HA -0.229 3.908 4.170 -0.055 0.000 0.248 173 I C 2.047 178.339 176.117 0.292 0.000 1.119 173 I CA 1.180 62.540 61.300 0.100 0.000 1.417 173 I CB -0.106 37.908 38.000 0.025 0.000 1.078 173 I HN 0.090 nan 8.210 nan 0.000 0.421 174 K N 0.444 120.950 120.400 0.177 0.000 2.155 174 K HA -0.150 4.138 4.320 -0.055 0.000 0.203 174 K C 2.155 178.896 176.600 0.236 0.000 1.052 174 K CA 0.764 57.188 56.287 0.228 0.000 0.948 174 K CB -0.103 32.453 32.500 0.093 0.000 0.728 174 K HN 0.115 nan 8.250 nan 0.000 0.448 175 R N 1.163 121.736 120.500 0.122 0.000 2.122 175 R HA -0.160 4.147 4.340 -0.055 0.000 0.236 175 R C -0.909 175.452 176.300 0.102 0.000 1.129 175 R CA 2.299 58.433 56.100 0.056 0.000 0.925 175 R CB -1.085 29.154 30.300 -0.101 0.000 0.850 175 R HN 0.128 nan 8.270 nan 0.000 0.431 176 P HA -0.195 nan 4.420 nan 0.000 0.216 176 P C 1.056 178.315 177.300 -0.069 0.000 1.153 176 P CA 1.670 64.778 63.100 0.013 0.000 0.858 176 P CB -0.224 31.419 31.700 -0.094 0.000 0.789 177 F N 1.217 121.230 119.950 0.105 0.000 2.134 177 F HA -0.117 4.377 4.527 -0.055 0.000 0.299 177 F C 2.884 178.718 175.800 0.057 0.000 1.097 177 F CA 1.562 59.606 58.000 0.074 0.000 1.264 177 F CB -0.966 38.072 39.000 0.065 0.000 1.001 177 F HN -0.097 nan 8.300 nan 0.000 0.479 178 R N 0.253 120.892 120.500 0.230 0.000 2.148 178 R HA -0.096 4.211 4.340 -0.055 0.000 0.227 178 R C 0.814 177.180 176.300 0.110 0.000 1.103 178 R CA 1.831 58.017 56.100 0.143 0.000 0.983 178 R CB -0.640 29.726 30.300 0.110 0.000 0.874 178 R HN 0.087 nan 8.270 nan 0.000 0.451 179 D N -0.015 120.454 120.400 0.114 0.000 2.324 179 D HA 0.120 4.727 4.640 -0.055 0.000 0.235 179 D C 0.824 177.142 176.300 0.029 0.000 1.095 179 D CA 1.016 55.084 54.000 0.114 0.000 0.871 179 D CB 0.791 41.726 40.800 0.225 0.000 0.906 179 D HN 0.595 nan 8.370 nan 0.000 0.522 180 G N -0.128 108.687 108.800 0.025 0.000 2.176 180 G HA2 -0.280 3.647 3.960 -0.055 0.000 0.232 180 G HA3 -0.280 3.647 3.960 -0.055 0.000 0.232 180 G C 0.462 175.331 174.900 -0.052 0.000 0.986 180 G CA 0.036 45.125 45.100 -0.019 0.000 0.643 180 G HN 0.280 nan 8.290 nan 0.000 0.522 181 V N 1.400 121.266 119.914 -0.080 0.000 2.585 181 V HA 0.407 4.494 4.120 -0.055 0.000 0.296 181 V C 0.529 176.589 176.094 -0.057 0.000 1.035 181 V CA 0.531 62.756 62.300 -0.125 0.000 1.084 181 V CB 1.239 32.934 31.823 -0.213 0.000 0.953 181 V HN 0.416 nan 8.190 nan 0.000 0.483 182 E N 3.230 123.435 120.200 0.008 0.000 2.266 182 E HA 0.627 4.944 4.350 -0.055 0.000 0.268 182 E C -1.484 175.193 176.600 0.129 0.000 0.879 182 E CA -0.726 55.744 56.400 0.117 0.000 0.762 182 E CB 2.641 32.409 29.700 0.114 0.000 1.199 182 E HN 0.429 nan 8.360 nan 0.000 0.422 183 V N 3.443 123.475 119.914 0.197 0.000 2.495 183 V HA 0.318 4.405 4.120 -0.055 0.000 0.298 183 V C -0.220 175.978 176.094 0.174 0.000 1.031 183 V CA -0.810 61.588 62.300 0.163 0.000 0.871 183 V CB 1.306 33.266 31.823 0.228 0.000 0.988 183 V HN 0.679 nan 8.190 nan 0.000 0.432 184 H N 1.909 121.013 119.070 0.056 0.000 2.679 184 H HA 0.877 5.400 4.556 -0.055 0.000 0.367 184 H C -0.723 174.538 175.328 -0.112 0.000 1.162 184 H CA -0.711 55.326 56.048 -0.019 0.000 1.181 184 H CB 2.215 31.963 29.762 -0.023 0.000 1.693 184 H HN 0.635 nan 8.280 nan 0.000 0.538 185 S N 0.965 116.559 115.700 -0.177 0.000 2.588 185 S HA 0.859 5.297 4.470 -0.055 0.000 0.275 185 S C -0.173 174.220 174.600 -0.345 0.000 1.130 185 S CA -0.223 57.679 58.200 -0.496 0.000 0.855 185 S CB 2.475 64.989 63.200 -1.144 0.000 1.116 185 S HN 1.367 nan 8.310 nan 0.000 0.472 186 G N 0.342 108.914 108.800 -0.380 0.000 2.317 186 G HA2 0.345 4.272 3.960 -0.055 0.000 0.293 186 G HA3 0.345 4.272 3.960 -0.055 0.000 0.293 186 G C -1.649 173.140 174.900 -0.184 0.000 1.287 186 G CA -0.667 44.291 45.100 -0.238 0.000 0.850 186 G HN 0.835 nan 8.290 nan 0.000 0.515 187 N N -0.144 118.497 118.700 -0.100 0.000 2.588 187 N HA 0.339 5.046 4.740 -0.055 0.000 0.298 187 N C 0.277 175.778 175.510 -0.015 0.000 1.718 187 N CA 0.238 53.259 53.050 -0.048 0.000 0.888 187 N CB 0.413 38.889 38.487 -0.017 0.000 1.389 187 N HN 0.746 nan 8.380 nan 0.000 0.491 188 S N -1.038 114.655 115.700 -0.012 0.000 2.758 188 S HA 0.600 5.038 4.470 -0.055 0.000 0.292 188 S C 1.486 176.094 174.600 0.015 0.000 1.131 188 S CA -0.286 57.914 58.200 0.001 0.000 0.997 188 S CB 1.608 64.807 63.200 -0.001 0.000 1.111 188 S HN 0.162 nan 8.310 nan 0.000 0.552 189 A N 0.880 123.709 122.820 0.015 0.000 1.972 189 A HA -0.024 4.263 4.320 -0.055 0.000 0.219 189 A C 2.339 179.946 177.584 0.038 0.000 1.169 189 A CA 2.234 54.285 52.037 0.022 0.000 0.635 189 A CB -2.015 16.993 19.000 0.013 0.000 0.810 189 A HN 1.144 nan 8.150 nan 0.000 0.446 190 T N -1.608 112.968 114.554 0.036 0.000 2.674 190 T HA -0.184 4.133 4.350 -0.055 0.000 0.265 190 T C 1.580 176.331 174.700 0.086 0.000 1.039 190 T CA 1.718 63.849 62.100 0.052 0.000 1.150 190 T CB -0.452 68.439 68.868 0.037 0.000 0.864 190 T HN 0.454 nan 8.240 nan 0.000 0.427 191 E N 1.184 121.436 120.200 0.086 0.000 2.153 191 E HA 0.052 4.369 4.350 -0.055 0.000 0.194 191 E C 1.975 178.646 176.600 0.119 0.000 0.988 191 E CA 0.624 57.085 56.400 0.101 0.000 0.811 191 E CB -0.536 29.188 29.700 0.040 0.000 0.746 191 E HN 0.390 nan 8.360 nan 0.000 0.466 192 L N 1.003 122.284 121.223 0.098 0.000 2.056 192 L HA -0.156 4.151 4.340 -0.055 0.000 0.207 192 L C 1.283 178.274 176.870 0.202 0.000 1.078 192 L CA 1.885 56.808 54.840 0.138 0.000 0.749 192 L CB -0.403 41.704 42.059 0.079 0.000 0.901 192 L HN 0.001 nan 8.230 nan 0.000 0.433 193 D N -0.270 120.213 120.400 0.139 0.000 2.144 193 D HA -0.185 4.423 4.640 -0.055 0.000 0.199 193 D C 2.057 178.449 176.300 0.153 0.000 0.984 193 D CA 1.428 55.515 54.000 0.145 0.000 0.834 193 D CB 0.054 40.911 40.800 0.094 0.000 0.955 193 D HN 0.549 nan 8.370 nan 0.000 0.465 194 E N -0.204 120.079 120.200 0.140 0.000 2.072 194 E HA -0.150 4.168 4.350 -0.055 0.000 0.191 194 E C 1.958 178.621 176.600 0.104 0.000 0.985 194 E CA 0.458 56.926 56.400 0.114 0.000 0.801 194 E CB -0.226 29.554 29.700 0.133 0.000 0.750 194 E HN 0.258 nan 8.360 nan 0.000 0.452 195 F N 1.088 121.055 119.950 0.028 0.000 2.069 195 F HA -0.244 4.251 4.527 -0.053 0.000 0.298 195 F C 2.038 177.846 175.800 0.014 0.000 1.113 195 F CA 1.290 59.285 58.000 -0.008 0.000 1.214 195 F CB -0.453 38.496 39.000 -0.084 0.000 0.978 195 F HN -0.057 nan 8.300 nan 0.000 0.474 196 F N 1.545 121.289 119.950 -0.343 0.000 2.161 196 F HA -0.186 4.308 4.527 -0.055 0.000 0.300 196 F C 2.555 178.183 175.800 -0.287 0.000 1.089 196 F CA 2.190 59.958 58.000 -0.387 0.000 1.282 196 F CB -0.694 38.260 39.000 -0.076 0.000 1.010 196 F HN 0.054 nan 8.300 nan 0.000 0.485 197 K N -0.422 119.899 120.400 -0.131 0.000 2.026 197 K HA -0.187 4.100 4.320 -0.055 0.000 0.208 197 K C 2.127 178.569 176.600 -0.264 0.000 1.048 197 K CA 2.026 58.206 56.287 -0.178 0.000 0.929 197 K CB -0.435 32.031 32.500 -0.058 0.000 0.713 197 K HN 0.419 nan 8.250 nan 0.000 0.439 198 T N -1.695 112.716 114.554 -0.238 0.000 2.867 198 T HA -0.185 4.132 4.350 -0.055 0.000 0.268 198 T C 1.909 176.436 174.700 -0.287 0.000 1.057 198 T CA 0.966 62.940 62.100 -0.209 0.000 1.136 198 T CB -0.556 68.240 68.868 -0.120 0.000 0.874 198 T HN 0.354 nan 8.240 nan 0.000 0.466 199 Y N 3.321 123.211 120.300 -0.684 0.000 2.163 199 Y HA -0.106 4.411 4.550 -0.054 0.000 0.288 199 Y C 2.796 178.333 175.900 -0.605 0.000 1.136 199 Y CA 2.009 59.666 58.100 -0.738 0.000 1.147 199 Y CB -0.874 36.798 38.460 -1.314 0.000 0.987 199 Y HN 0.436 nan 8.280 nan 0.000 0.509 200 T N -3.786 110.242 114.554 -0.877 0.000 2.904 200 T HA -0.118 4.199 4.350 -0.055 0.000 0.267 200 T C 1.821 176.209 174.700 -0.521 0.000 1.059 200 T CA 1.626 63.152 62.100 -0.957 0.000 1.137 200 T CB -0.996 67.211 68.868 -1.102 0.000 0.879 200 T HN 0.312 nan 8.240 nan 0.000 0.467 201 T N 1.960 116.283 114.554 -0.386 0.000 2.708 201 T HA -0.017 4.301 4.350 -0.055 0.000 0.266 201 T C 1.874 176.452 174.700 -0.204 0.000 1.037 201 T CA 1.672 63.626 62.100 -0.243 0.000 1.146 201 T CB -0.452 68.304 68.868 -0.186 0.000 0.865 201 T HN 0.365 nan 8.240 nan 0.000 0.435 202 M N 1.655 121.137 119.600 -0.197 0.000 2.080 202 M HA -0.021 4.426 4.480 -0.055 0.000 0.260 202 M C 2.310 178.586 176.300 -0.040 0.000 1.068 202 M CA 1.811 57.064 55.300 -0.078 0.000 1.109 202 M CB -0.545 32.030 32.600 -0.042 0.000 1.342 202 M HN 0.210 nan 8.290 nan 0.000 0.405 203 A N -0.485 122.215 122.820 -0.200 0.000 1.877 203 A HA -0.237 4.050 4.320 -0.055 0.000 0.216 203 A C 2.146 179.684 177.584 -0.077 0.000 1.186 203 A CA 2.070 54.015 52.037 -0.153 0.000 0.620 203 A CB -1.066 17.767 19.000 -0.277 0.000 0.822 203 A HN 0.721 nan 8.150 nan 0.000 0.443 204 E N -0.556 119.570 120.200 -0.123 0.000 2.106 204 E HA -0.215 4.102 4.350 -0.055 0.000 0.192 204 E C 2.262 178.801 176.600 -0.101 0.000 0.984 204 E CA 1.065 57.410 56.400 -0.092 0.000 0.806 204 E CB -0.114 29.521 29.700 -0.109 0.000 0.750 204 E HN 0.599 nan 8.360 nan 0.000 0.458 205 R N -0.458 119.954 120.500 -0.148 0.000 2.092 205 R HA -0.106 4.201 4.340 -0.055 0.000 0.231 205 R C 1.525 177.645 176.300 -0.300 0.000 1.119 205 R CA 1.312 57.270 56.100 -0.238 0.000 0.970 205 R CB -0.036 30.070 30.300 -0.324 0.000 0.864 205 R HN 0.297 nan 8.270 nan 0.000 0.440 206 H N -0.935 118.093 119.070 -0.070 0.000 2.524 206 H HA 0.148 4.672 4.556 -0.054 0.000 0.280 206 H C 0.678 175.980 175.328 -0.043 0.000 1.018 206 H CA 0.667 56.684 56.048 -0.051 0.000 1.165 206 H CB 0.654 30.386 29.762 -0.049 0.000 1.411 206 H HN 0.543 nan 8.280 nan 0.000 0.569 207 G N 2.207 111.018 108.800 0.019 0.000 2.321 207 G HA2 -0.288 3.639 3.960 -0.055 0.000 0.287 207 G HA3 -0.288 3.639 3.960 -0.055 0.000 0.287 207 G C 0.513 175.424 174.900 0.018 0.000 1.018 207 G CA 0.909 46.013 45.100 0.007 0.000 0.855 207 G HN 0.594 nan 8.290 nan 0.000 0.507 208 I N -2.910 117.675 120.570 0.026 0.000 2.982 208 I HA 0.866 5.004 4.170 -0.055 0.000 0.312 208 I C 0.727 176.841 176.117 -0.005 0.000 1.041 208 I CA -0.671 60.636 61.300 0.012 0.000 1.053 208 I CB 1.772 39.783 38.000 0.018 0.000 1.248 208 I HN 0.155 nan 8.210 nan 0.000 0.471 209 T N -0.154 114.390 114.554 -0.017 0.000 2.849 209 T HA 0.401 4.718 4.350 -0.055 0.000 0.284 209 T C -0.247 174.432 174.700 -0.035 0.000 1.004 209 T CA -0.402 61.664 62.100 -0.056 0.000 1.021 209 T CB 0.689 69.518 68.868 -0.066 0.000 1.013 209 T HN 0.908 nan 8.240 nan 0.000 0.527 210 H N -0.754 118.279 119.070 -0.062 0.000 2.895 210 H HA 0.512 5.035 4.556 -0.055 0.000 0.373 210 H C -0.716 174.729 175.328 0.195 0.000 1.174 210 H CA -1.187 54.820 56.048 -0.069 0.000 1.144 210 H CB 1.206 30.708 29.762 -0.433 0.000 1.793 210 H HN 0.591 nan 8.280 nan 0.000 0.551 211 R N 1.651 122.478 120.500 0.544 0.000 2.641 211 R HA 0.206 4.513 4.340 -0.055 0.000 0.269 211 R C -2.188 174.512 176.300 0.666 0.000 1.074 211 R CA -1.418 54.889 56.100 0.344 0.000 1.133 211 R CB 0.344 30.617 30.300 -0.045 0.000 1.029 211 R HN 0.492 nan 8.270 nan 0.000 0.488 212 P HA -0.046 nan 4.420 nan 0.000 0.272 212 P C 0.515 178.077 177.300 0.436 0.000 1.223 212 P CA 0.071 63.441 63.100 0.451 0.000 0.784 212 P CB 0.675 32.504 31.700 0.215 0.000 0.923 213 I N 0.883 121.488 120.570 0.058 0.000 2.423 213 I HA -0.281 3.857 4.170 -0.055 0.000 0.254 213 I C 1.678 177.800 176.117 0.009 0.000 1.151 213 I CA 1.613 62.707 61.300 -0.343 0.000 1.421 213 I CB -0.039 37.332 38.000 -1.049 0.000 1.079 213 I HN 0.282 nan 8.210 nan 0.000 0.431 214 E N -0.014 120.197 120.200 0.018 0.000 2.160 214 E HA -0.292 4.025 4.350 -0.055 0.000 0.195 214 E C 1.752 178.348 176.600 -0.006 0.000 0.991 214 E CA 1.390 57.794 56.400 0.006 0.000 0.810 214 E CB -0.520 29.187 29.700 0.012 0.000 0.742 214 E HN 0.660 nan 8.360 nan 0.000 0.466 215 Y N -0.162 120.051 120.300 -0.146 0.000 2.128 215 Y HA -0.260 4.258 4.550 -0.055 0.000 0.284 215 Y C 1.567 177.196 175.900 -0.451 0.000 1.154 215 Y CA 1.707 59.596 58.100 -0.351 0.000 1.149 215 Y CB -0.271 37.875 38.460 -0.522 0.000 0.976 215 Y HN 0.032 nan 8.280 nan 0.000 0.505 216 F N 0.190 120.141 119.950 0.002 0.000 2.325 216 F HA -0.133 4.362 4.527 -0.054 0.000 0.299 216 F C 2.392 178.108 175.800 -0.140 0.000 1.090 216 F CA 1.255 59.179 58.000 -0.128 0.000 1.392 216 F CB -0.559 38.403 39.000 -0.063 0.000 1.053 216 F HN 0.077 nan 8.300 nan 0.000 0.521 217 Q N 0.131 119.950 119.800 0.032 0.000 2.119 217 Q HA -0.130 4.177 4.340 -0.055 0.000 0.201 217 Q C 2.240 178.190 176.000 -0.084 0.000 0.972 217 Q CA 1.099 56.890 55.803 -0.020 0.000 0.847 217 Q CB -0.209 28.511 28.738 -0.030 0.000 0.903 217 Q HN 0.418 nan 8.270 nan 0.000 0.433 218 R N 0.142 120.547 120.500 -0.158 0.000 2.092 218 R HA -0.047 4.261 4.340 -0.055 0.000 0.231 218 R C 2.208 178.355 176.300 -0.255 0.000 1.119 218 R CA 1.051 57.022 56.100 -0.215 0.000 0.970 218 R CB -0.219 29.916 30.300 -0.276 0.000 0.864 218 R HN 0.306 nan 8.270 nan 0.000 0.440 219 M N 0.779 120.221 119.600 -0.264 0.000 2.117 219 M HA -0.216 4.231 4.480 -0.055 0.000 0.262 219 M C 2.070 178.386 176.300 0.027 0.000 1.065 219 M CA 1.715 56.946 55.300 -0.114 0.000 1.114 219 M CB 0.067 32.624 32.600 -0.072 0.000 1.361 219 M HN 0.127 nan 8.290 nan 0.000 0.408 220 Q N -0.539 119.269 119.800 0.013 0.000 2.170 220 Q HA -0.135 4.173 4.340 -0.055 0.000 0.203 220 Q C 1.984 177.979 176.000 -0.007 0.000 0.976 220 Q CA 1.544 57.373 55.803 0.042 0.000 0.858 220 Q CB -0.148 28.606 28.738 0.027 0.000 0.907 220 Q HN 0.676 nan 8.270 nan 0.000 0.433 221 A N 0.505 123.282 122.820 -0.072 0.000 1.968 221 A HA 0.017 4.305 4.320 -0.055 0.000 0.217 221 A C 2.131 179.623 177.584 -0.154 0.000 1.169 221 A CA 1.326 53.308 52.037 -0.092 0.000 0.638 221 A CB -0.312 18.628 19.000 -0.101 0.000 0.812 221 A HN 0.367 nan 8.150 nan 0.000 0.446 222 A N -1.354 121.290 122.820 -0.294 0.000 2.021 222 A HA 0.429 4.716 4.320 -0.055 0.000 0.216 222 A C 0.445 177.641 177.584 -0.646 0.000 1.163 222 A CA 0.269 51.965 52.037 -0.568 0.000 0.676 222 A CB -0.158 18.286 19.000 -0.927 0.000 0.818 222 A HN 0.386 nan 8.150 nan 0.000 0.453 223 F N 0.504 120.494 119.950 0.066 0.000 2.520 223 F HA 0.413 4.906 4.527 -0.057 0.000 0.322 223 F C -0.022 175.830 175.800 0.087 0.000 1.103 223 F CA -1.368 56.696 58.000 0.106 0.000 0.926 223 F CB 1.435 40.525 39.000 0.149 0.000 1.154 223 F HN 0.213 nan 8.300 nan 0.000 0.453 224 D N 1.340 121.909 120.400 0.282 0.000 2.398 224 D HA 0.324 4.931 4.640 -0.055 0.000 0.247 224 D C 0.968 177.373 176.300 0.175 0.000 1.227 224 D CA -0.431 53.674 54.000 0.175 0.000 0.980 224 D CB 0.772 41.657 40.800 0.141 0.000 1.106 224 D HN 0.548 nan 8.370 nan 0.000 0.493 225 A N -0.081 122.803 122.820 0.106 0.000 2.172 225 A HA -0.121 4.167 4.320 -0.055 0.000 0.216 225 A C 1.259 178.907 177.584 0.106 0.000 1.154 225 A CA 1.032 53.104 52.037 0.059 0.000 0.701 225 A CB -0.473 18.525 19.000 -0.004 0.000 0.789 225 A HN 0.561 nan 8.150 nan 0.000 0.465 226 D N -1.547 118.964 120.400 0.186 0.000 2.350 226 D HA 0.037 4.644 4.640 -0.055 0.000 0.213 226 D C 1.196 177.740 176.300 0.407 0.000 1.031 226 D CA 1.036 55.211 54.000 0.293 0.000 0.861 226 D CB 0.381 41.300 40.800 0.198 0.000 0.926 226 D HN 0.376 nan 8.370 nan 0.000 0.520 227 T N -0.185 114.579 114.554 0.350 0.000 3.085 227 T HA 0.179 4.496 4.350 -0.055 0.000 0.241 227 T C 0.836 175.772 174.700 0.394 0.000 0.988 227 T CA -0.078 62.220 62.100 0.329 0.000 1.117 227 T CB 1.077 70.111 68.868 0.276 0.000 0.978 227 T HN -0.005 nan 8.240 nan 0.000 0.454 228 M N 2.022 121.818 119.600 0.326 0.000 2.227 228 M HA 0.580 5.027 4.480 -0.055 0.000 0.335 228 M C -1.206 175.184 176.300 0.150 0.000 1.053 228 M CA -0.661 54.803 55.300 0.272 0.000 0.973 228 M CB 1.663 34.415 32.600 0.254 0.000 1.623 228 M HN -0.047 nan 8.290 nan 0.000 0.434 229 R N 5.111 125.681 120.500 0.118 0.000 2.564 229 R HA 0.619 4.926 4.340 -0.055 0.000 0.284 229 R C -1.940 174.328 176.300 -0.053 0.000 1.031 229 R CA -0.525 55.461 56.100 -0.190 0.000 0.904 229 R CB 1.697 31.530 30.300 -0.778 0.000 1.199 229 R HN 0.826 nan 8.270 nan 0.000 0.443 230 I N 4.726 125.184 120.570 -0.186 0.000 2.336 230 I HA 0.327 4.464 4.170 -0.055 0.000 0.292 230 I C -0.838 175.153 176.117 -0.210 0.000 0.991 230 I CA -0.626 60.640 61.300 -0.057 0.000 1.227 230 I CB 1.097 39.060 38.000 -0.062 0.000 1.366 230 I HN 0.438 nan 8.210 nan 0.000 0.466 231 F N 5.673 125.602 119.950 -0.036 0.000 2.415 231 F HA 0.472 4.966 4.527 -0.056 0.000 0.348 231 F C 0.054 175.793 175.800 -0.101 0.000 1.119 231 F CA -0.769 57.185 58.000 -0.075 0.000 1.069 231 F CB 1.606 40.601 39.000 -0.009 0.000 1.124 231 F HN 0.007 nan 8.300 nan 0.000 0.472 232 V N 3.328 123.130 119.914 -0.186 0.000 2.444 232 V HA 0.720 4.807 4.120 -0.055 0.000 0.294 232 V C -0.195 175.777 176.094 -0.205 0.000 1.022 232 V CA -0.979 61.160 62.300 -0.269 0.000 0.850 232 V CB 1.361 32.827 31.823 -0.594 0.000 0.992 232 V HN 0.873 nan 8.190 nan 0.000 0.426 233 A N 4.787 127.588 122.820 -0.032 0.000 2.276 233 A HA 0.838 5.126 4.320 -0.055 0.000 0.316 233 A C -0.179 177.414 177.584 0.016 0.000 1.229 233 A CA -0.429 51.609 52.037 0.002 0.000 0.851 233 A CB 0.582 19.584 19.000 0.002 0.000 1.165 233 A HN 0.859 nan 8.150 nan 0.000 0.513 234 E N 0.664 120.884 120.200 0.033 0.000 2.416 234 E HA 0.610 4.927 4.350 -0.055 0.000 0.273 234 E C -0.904 175.675 176.600 -0.035 0.000 0.935 234 E CA -0.922 55.491 56.400 0.022 0.000 0.784 234 E CB 2.613 32.361 29.700 0.080 0.000 1.301 234 E HN 0.616 nan 8.360 nan 0.000 0.454 235 R N 1.538 121.986 120.500 -0.087 0.000 2.502 235 R HA 0.144 4.451 4.340 -0.055 0.000 0.298 235 R C -1.043 175.177 176.300 -0.133 0.000 1.018 235 R CA -0.212 55.789 56.100 -0.166 0.000 0.899 235 R CB 0.783 30.853 30.300 -0.384 0.000 1.181 235 R HN 0.669 nan 8.270 nan 0.000 0.444 236 E N 2.866 123.012 120.200 -0.090 0.000 2.149 236 E HA -0.277 4.040 4.350 -0.055 0.000 0.191 236 E C 0.502 177.075 176.600 -0.046 0.000 1.384 236 E CA 0.943 57.306 56.400 -0.062 0.000 0.698 236 E CB -1.018 28.638 29.700 -0.073 0.000 1.086 236 E HN 1.150 nan 8.360 nan 0.000 0.338 237 G N 0.229 109.012 108.800 -0.030 0.000 2.179 237 G HA2 -0.356 3.571 3.960 -0.055 0.000 0.260 237 G HA3 -0.356 3.571 3.960 -0.055 0.000 0.260 237 G C 0.114 175.006 174.900 -0.013 0.000 0.977 237 G CA 0.681 45.770 45.100 -0.018 0.000 0.641 237 G HN 0.295 nan 8.290 nan 0.000 0.533 238 K N 0.064 120.450 120.400 -0.023 0.000 2.274 238 K HA 0.591 4.879 4.320 -0.055 0.000 0.262 238 K C -0.280 176.318 176.600 -0.003 0.000 0.961 238 K CA -1.059 55.219 56.287 -0.014 0.000 0.833 238 K CB 2.316 34.802 32.500 -0.022 0.000 1.102 238 K HN 0.119 nan 8.250 nan 0.000 0.436 239 L N 4.661 125.892 121.223 0.013 0.000 2.462 239 L HA 0.070 4.377 4.340 -0.055 0.000 0.272 239 L C 0.084 176.960 176.870 0.011 0.000 1.166 239 L CA 0.698 55.552 54.840 0.024 0.000 0.880 239 L CB 0.111 42.186 42.059 0.026 0.000 1.142 239 L HN 0.760 nan 8.230 nan 0.000 0.473 240 L N 2.902 124.133 121.223 0.013 0.000 2.541 240 L HA 0.379 4.686 4.340 -0.055 0.000 0.187 240 L C 0.485 177.359 176.870 0.007 0.000 1.098 240 L CA 0.498 55.345 54.840 0.013 0.000 0.846 240 L CB -0.063 42.009 42.059 0.022 0.000 1.151 240 L HN 0.780 nan 8.230 nan 0.000 0.492 241 S N -0.771 114.940 115.700 0.020 0.000 2.570 241 S HA 0.695 5.133 4.470 -0.055 0.000 0.270 241 S C -0.595 174.051 174.600 0.077 0.000 1.149 241 S CA -0.272 57.950 58.200 0.038 0.000 0.837 241 S CB 2.225 65.445 63.200 0.034 0.000 1.124 241 S HN 0.249 nan 8.310 nan 0.000 0.465 242 T N -1.934 112.702 114.554 0.136 0.000 2.812 242 T HA 0.933 5.250 4.350 -0.055 0.000 0.294 242 T C -0.098 174.807 174.700 0.343 0.000 1.159 242 T CA -0.486 61.748 62.100 0.223 0.000 1.008 242 T CB 1.252 70.284 68.868 0.274 0.000 1.289 242 T HN 1.839 nan 8.240 nan 0.000 0.514 243 G N -0.001 109.038 108.800 0.398 0.000 2.732 243 G HA2 0.614 4.541 3.960 -0.055 0.000 0.296 243 G HA3 0.614 4.541 3.960 -0.055 0.000 0.296 243 G C -1.687 173.449 174.900 0.392 0.000 1.448 243 G CA -0.900 44.483 45.100 0.472 0.000 0.911 243 G HN 0.915 nan 8.290 nan 0.000 0.528 244 I N 1.192 121.951 120.570 0.316 0.000 2.378 244 I HA 0.635 4.772 4.170 -0.055 0.000 0.291 244 I C 0.320 176.636 176.117 0.333 0.000 0.992 244 I CA -0.813 60.612 61.300 0.209 0.000 1.154 244 I CB 1.994 39.979 38.000 -0.025 0.000 1.315 244 I HN 0.638 nan 8.210 nan 0.000 0.448 245 A N 7.464 130.546 122.820 0.437 0.000 2.365 245 A HA 0.822 5.109 4.320 -0.055 0.000 0.318 245 A C -1.197 176.685 177.584 0.496 0.000 1.091 245 A CA -0.528 51.805 52.037 0.494 0.000 0.763 245 A CB 1.540 20.949 19.000 0.681 0.000 1.248 245 A HN 0.542 nan 8.150 nan 0.000 0.442 246 L N 1.933 123.345 121.223 0.316 0.000 2.333 246 L HA 0.483 4.791 4.340 -0.055 0.000 0.280 246 L C 0.074 177.052 176.870 0.181 0.000 1.004 246 L CA -0.278 54.696 54.840 0.223 0.000 0.820 246 L CB 1.560 43.621 42.059 0.004 0.000 1.247 246 L HN 0.896 nan 8.230 nan 0.000 0.416 247 K N 3.988 124.460 120.400 0.120 0.000 2.234 247 K HA 0.448 4.735 4.320 -0.055 0.000 0.277 247 K C -1.888 174.751 176.600 0.066 0.000 1.038 247 K CA -0.309 55.924 56.287 -0.090 0.000 0.888 247 K CB 0.960 33.217 32.500 -0.404 0.000 1.091 247 K HN 0.516 nan 8.250 nan 0.000 0.467 248 Y N 2.963 123.205 120.300 -0.097 0.000 2.474 248 Y HA 0.306 4.820 4.550 -0.060 0.000 0.326 248 Y C 0.233 176.070 175.900 -0.105 0.000 1.160 248 Y CA 0.484 58.532 58.100 -0.087 0.000 1.056 248 Y CB 1.660 40.070 38.460 -0.085 0.000 1.330 248 Y HN 0.918 nan 8.280 nan 0.000 0.447 249 G N 4.034 112.739 108.800 -0.159 0.000 2.583 249 G HA2 -0.339 3.589 3.960 -0.055 0.000 0.292 249 G HA3 -0.339 3.589 3.960 -0.055 0.000 0.292 249 G C 0.403 175.228 174.900 -0.125 0.000 1.203 249 G CA 0.569 45.605 45.100 -0.106 0.000 0.987 249 G HN 0.800 nan 8.290 nan 0.000 0.554 250 R N 1.280 121.713 120.500 -0.113 0.000 2.356 250 R HA 0.245 4.552 4.340 -0.055 0.000 0.234 250 R C 0.868 177.115 176.300 -0.087 0.000 0.929 250 R CA 1.122 57.152 56.100 -0.117 0.000 1.084 250 R CB -0.080 30.139 30.300 -0.135 0.000 1.105 250 R HN 0.721 nan 8.270 nan 0.000 0.515 251 K N -0.505 119.855 120.400 -0.068 0.000 2.522 251 K HA 0.417 4.705 4.320 -0.055 0.000 0.275 251 K C -1.114 175.470 176.600 -0.027 0.000 1.006 251 K CA -0.806 55.453 56.287 -0.045 0.000 0.890 251 K CB 1.611 34.077 32.500 -0.057 0.000 1.475 251 K HN -0.157 nan 8.250 nan 0.000 0.441 252 I N 1.495 122.076 120.570 0.019 0.000 2.406 252 I HA 0.320 4.458 4.170 -0.055 0.000 0.290 252 I C -1.381 174.854 176.117 0.195 0.000 0.999 252 I CA -0.645 60.690 61.300 0.057 0.000 1.124 252 I CB 1.371 39.375 38.000 0.007 0.000 1.289 252 I HN 0.620 nan 8.210 nan 0.000 0.441 253 W N 8.704 130.003 121.300 -0.001 0.000 2.361 253 W HA 0.279 4.906 4.660 -0.055 0.000 0.314 253 W C -1.029 175.534 176.519 0.073 0.000 1.041 253 W CA -1.490 55.828 57.345 -0.045 0.000 1.241 253 W CB 0.819 30.234 29.460 -0.074 0.000 1.279 253 W HN 0.340 nan 8.180 nan 0.000 0.436 254 Y N 8.118 128.537 120.300 0.198 0.000 2.624 254 Y HA 0.134 4.651 4.550 -0.055 0.000 0.354 254 Y C 0.858 176.708 175.900 -0.083 0.000 1.051 254 Y CA 0.281 58.432 58.100 0.085 0.000 1.377 254 Y CB 0.664 39.158 38.460 0.056 0.000 1.168 254 Y HN 0.633 nan 8.280 nan 0.000 0.525 255 M N 4.517 123.869 119.600 -0.413 0.000 2.657 255 M HA 0.188 4.635 4.480 -0.055 0.000 0.262 255 M C -1.073 174.642 176.300 -0.976 0.000 1.213 255 M CA 0.731 55.479 55.300 -0.920 0.000 1.182 255 M CB 0.650 32.617 32.600 -1.055 0.000 1.303 255 M HN 0.570 nan 8.290 nan 0.000 0.501 256 Y N -0.652 119.546 120.300 -0.170 0.000 2.581 256 Y HA 0.718 5.235 4.550 -0.055 0.000 0.345 256 Y C -0.512 175.499 175.900 0.186 0.000 1.036 256 Y CA -1.126 56.988 58.100 0.023 0.000 1.042 256 Y CB 1.749 40.270 38.460 0.102 0.000 1.289 256 Y HN 0.032 nan 8.280 nan 0.000 0.471 257 A N 0.410 123.526 122.820 0.494 0.000 2.606 257 A HA 0.930 5.218 4.320 -0.055 0.000 0.293 257 A C -0.978 176.838 177.584 0.387 0.000 1.082 257 A CA -0.269 52.057 52.037 0.482 0.000 0.685 257 A CB 1.691 20.933 19.000 0.403 0.000 1.284 257 A HN 1.159 nan 8.150 nan 0.000 0.408 258 G N -0.293 108.650 108.800 0.238 0.000 2.718 258 G HA2 0.750 4.677 3.960 -0.055 0.000 0.295 258 G HA3 0.750 4.677 3.960 -0.055 0.000 0.295 258 G C -0.934 173.984 174.900 0.030 0.000 1.421 258 G CA 0.221 45.356 45.100 0.059 0.000 0.902 258 G HN 1.902 nan 8.290 nan 0.000 0.501 259 S N 1.069 116.758 115.700 -0.019 0.000 2.543 259 S HA 0.667 5.104 4.470 -0.055 0.000 0.271 259 S C -0.233 174.332 174.600 -0.059 0.000 1.148 259 S CA -0.988 57.195 58.200 -0.029 0.000 0.914 259 S CB 1.767 64.948 63.200 -0.032 0.000 1.096 259 S HN 0.567 nan 8.310 nan 0.000 0.471 260 M N 2.346 121.912 119.600 -0.056 0.000 2.157 260 M HA 0.379 4.827 4.480 -0.055 0.000 0.304 260 M C 0.129 176.386 176.300 -0.072 0.000 1.171 260 M CA -0.056 55.205 55.300 -0.066 0.000 1.157 260 M CB -0.313 32.261 32.600 -0.044 0.000 1.403 260 M HN 0.702 nan 8.290 nan 0.000 0.473 261 D N 0.143 120.496 120.400 -0.079 0.000 2.360 261 D HA 0.500 5.107 4.640 -0.055 0.000 0.242 261 D C 0.987 177.244 176.300 -0.071 0.000 1.184 261 D CA 0.785 54.733 54.000 -0.087 0.000 0.930 261 D CB 0.302 41.049 40.800 -0.087 0.000 1.161 261 D HN 0.770 nan 8.370 nan 0.000 0.447 262 G N 0.942 109.692 108.800 -0.083 0.000 2.569 262 G HA2 -0.259 3.668 3.960 -0.055 0.000 0.259 262 G HA3 -0.259 3.668 3.960 -0.055 0.000 0.259 262 G C -0.267 174.573 174.900 -0.101 0.000 1.263 262 G CA -0.528 44.524 45.100 -0.081 0.000 0.928 262 G HN 0.596 nan 8.290 nan 0.000 0.572 263 N N 1.879 120.518 118.700 -0.103 0.000 2.427 263 N HA 0.219 4.926 4.740 -0.055 0.000 0.269 263 N C 1.328 176.809 175.510 -0.049 0.000 1.235 263 N CA 1.073 54.014 53.050 -0.181 0.000 0.934 263 N CB 0.804 39.127 38.487 -0.273 0.000 1.121 263 N HN 0.942 nan 8.380 nan 0.000 0.480 264 T N -1.327 113.172 114.554 -0.093 0.000 3.085 264 T HA 0.076 4.393 4.350 -0.055 0.000 0.264 264 T C 0.197 174.990 174.700 0.156 0.000 1.019 264 T CA -0.430 61.698 62.100 0.046 0.000 0.910 264 T CB -0.431 68.400 68.868 -0.063 0.000 1.059 264 T HN 0.471 nan 8.240 nan 0.000 0.542 265 Y N 0.842 121.075 120.300 -0.111 0.000 3.396 265 Y HA -0.312 4.205 4.550 -0.055 0.000 0.214 265 Y C 0.252 176.194 175.900 0.070 0.000 1.203 265 Y CA 0.295 58.392 58.100 -0.005 0.000 1.401 265 Y CB -3.133 35.333 38.460 0.010 0.000 1.409 265 Y HN 0.477 nan 8.280 nan 0.000 0.594 266 Y N -4.024 116.230 120.300 -0.076 0.000 4.079 266 Y HA -0.348 4.169 4.550 -0.055 0.000 0.223 266 Y C 1.793 177.610 175.900 -0.137 0.000 1.155 266 Y CA 0.484 58.447 58.100 -0.227 0.000 1.805 266 Y CB -1.547 36.766 38.460 -0.245 0.000 1.571 266 Y HN 0.459 nan 8.280 nan 0.000 0.654 267 A N -0.691 122.139 122.820 0.017 0.000 1.948 267 A HA -0.179 4.109 4.320 -0.055 0.000 0.220 267 A C -0.086 177.530 177.584 0.053 0.000 1.177 267 A CA 2.008 54.048 52.037 0.005 0.000 0.636 267 A CB -1.331 17.672 19.000 0.005 0.000 0.815 267 A HN 0.425 nan 8.150 nan 0.000 0.449 268 P HA -0.172 nan 4.420 nan 0.000 0.217 268 P C 1.097 178.674 177.300 0.461 0.000 1.148 268 P CA 1.152 64.374 63.100 0.204 0.000 0.828 268 P CB -0.203 31.552 31.700 0.093 0.000 0.783 269 Y N -0.907 119.604 120.300 0.353 0.000 2.242 269 Y HA -0.144 4.373 4.550 -0.055 0.000 0.291 269 Y C 2.488 178.508 175.900 0.200 0.000 1.137 269 Y CA 0.176 58.509 58.100 0.388 0.000 1.181 269 Y CB -0.503 38.174 38.460 0.360 0.000 0.989 269 Y HN -0.043 nan 8.280 nan 0.000 0.527 270 A N -0.149 122.785 122.820 0.189 0.000 1.898 270 A HA -0.135 4.152 4.320 -0.055 0.000 0.216 270 A C 2.324 179.980 177.584 0.120 0.000 1.181 270 A CA 1.513 53.523 52.037 -0.045 0.000 0.620 270 A CB -1.091 17.587 19.000 -0.537 0.000 0.819 270 A HN 0.225 nan 8.150 nan 0.000 0.442 271 V N 0.113 120.069 119.914 0.069 0.000 2.287 271 V HA -0.280 3.807 4.120 -0.055 0.000 0.248 271 V C 2.784 178.774 176.094 -0.174 0.000 1.053 271 V CA 2.120 64.428 62.300 0.014 0.000 1.027 271 V CB -0.751 31.101 31.823 0.048 0.000 0.646 271 V HN 0.536 nan 8.190 nan 0.000 0.447 272 Q N -0.411 119.251 119.800 -0.230 0.000 2.096 272 Q HA -0.186 4.121 4.340 -0.055 0.000 0.204 272 Q C 2.586 178.306 176.000 -0.466 0.000 0.982 272 Q CA 2.056 57.516 55.803 -0.571 0.000 0.850 272 Q CB -0.877 27.114 28.738 -1.245 0.000 0.901 272 Q HN 0.620 nan 8.270 nan 0.000 0.422 273 S N 0.348 115.966 115.700 -0.137 0.000 2.370 273 S HA -0.158 4.279 4.470 -0.055 0.000 0.226 273 S C 1.678 176.258 174.600 -0.033 0.000 1.033 273 S CA 1.068 59.285 58.200 0.029 0.000 1.011 273 S CB 0.113 63.502 63.200 0.315 0.000 0.852 273 S HN 0.261 nan 8.310 nan 0.000 0.457 274 E N 0.634 120.837 120.200 0.005 0.000 2.107 274 E HA -0.003 4.314 4.350 -0.055 0.000 0.191 274 E C 2.081 178.582 176.600 -0.165 0.000 0.982 274 E CA 0.788 57.217 56.400 0.049 0.000 0.809 274 E CB -0.327 29.543 29.700 0.283 0.000 0.756 274 E HN 0.612 nan 8.360 nan 0.000 0.459 275 M N 0.062 119.298 119.600 -0.607 0.000 2.132 275 M HA -0.093 4.355 4.480 -0.055 0.000 0.263 275 M C 2.329 178.344 176.300 -0.476 0.000 1.065 275 M CA 1.189 56.087 55.300 -0.671 0.000 1.122 275 M CB -0.252 31.966 32.600 -0.636 0.000 1.365 275 M HN 0.042 nan 8.290 nan 0.000 0.411 276 I N -0.243 119.917 120.570 -0.682 0.000 2.315 276 I HA -0.274 3.863 4.170 -0.055 0.000 0.248 276 I C 2.563 178.545 176.117 -0.226 0.000 1.117 276 I CA 1.073 62.000 61.300 -0.621 0.000 1.404 276 I CB -0.356 37.362 38.000 -0.470 0.000 1.071 276 I HN 0.307 nan 8.210 nan 0.000 0.419 277 Q N 0.458 120.200 119.800 -0.097 0.000 2.124 277 Q HA -0.257 4.050 4.340 -0.055 0.000 0.202 277 Q C 1.882 177.964 176.000 0.138 0.000 0.977 277 Q CA 1.742 57.556 55.803 0.018 0.000 0.850 277 Q CB -0.440 28.327 28.738 0.049 0.000 0.901 277 Q HN 0.569 nan 8.270 nan 0.000 0.429 278 W N 0.319 121.611 121.300 -0.014 0.000 2.358 278 W HA -0.031 4.597 4.660 -0.053 0.000 0.303 278 W C 1.945 178.481 176.519 0.029 0.000 1.208 278 W CA 2.013 59.401 57.345 0.072 0.000 1.274 278 W CB -0.907 28.683 29.460 0.217 0.000 1.138 278 W HN 0.196 nan 8.180 nan 0.000 0.515 279 A N 0.271 123.061 122.820 -0.050 0.000 1.902 279 A HA -0.150 4.137 4.320 -0.055 0.000 0.217 279 A C 2.247 179.775 177.584 -0.093 0.000 1.181 279 A CA 1.826 53.760 52.037 -0.172 0.000 0.623 279 A CB -1.001 17.922 19.000 -0.127 0.000 0.818 279 A HN 0.339 nan 8.150 nan 0.000 0.443 280 L N -0.473 120.721 121.223 -0.049 0.000 2.027 280 L HA -0.174 4.133 4.340 -0.055 0.000 0.206 280 L C 2.019 178.889 176.870 0.001 0.000 1.074 280 L CA 1.440 56.263 54.840 -0.029 0.000 0.745 280 L CB -0.699 41.340 42.059 -0.033 0.000 0.898 280 L HN 0.291 nan 8.230 nan 0.000 0.433 281 D N -0.520 119.909 120.400 0.047 0.000 2.221 281 D HA -0.148 4.459 4.640 -0.055 0.000 0.204 281 D C 1.912 178.249 176.300 0.061 0.000 0.982 281 D CA 1.852 55.898 54.000 0.077 0.000 0.857 281 D CB -0.155 40.736 40.800 0.152 0.000 0.934 281 D HN 0.420 nan 8.370 nan 0.000 0.475 282 T N -2.462 112.104 114.554 0.020 0.000 3.105 282 T HA 0.045 4.363 4.350 -0.055 0.000 0.253 282 T C 0.465 175.131 174.700 -0.057 0.000 1.047 282 T CA -0.425 61.661 62.100 -0.024 0.000 0.944 282 T CB -0.026 68.774 68.868 -0.113 0.000 1.016 282 T HN -0.067 nan 8.240 nan 0.000 0.544 283 N N 1.433 120.106 118.700 -0.044 0.000 2.727 283 N HA -0.124 4.583 4.740 -0.055 0.000 0.249 283 N C -0.699 174.771 175.510 -0.068 0.000 1.048 283 N CA 1.014 54.037 53.050 -0.046 0.000 0.714 283 N CB -1.890 36.575 38.487 -0.036 0.000 0.959 283 N HN 0.510 nan 8.380 nan 0.000 0.544 284 T N 0.255 114.756 114.554 -0.089 0.000 2.897 284 T HA 0.128 4.445 4.350 -0.055 0.000 0.294 284 T C 1.238 175.903 174.700 -0.059 0.000 1.004 284 T CA -0.475 61.565 62.100 -0.100 0.000 1.106 284 T CB 1.322 70.101 68.868 -0.148 0.000 0.949 284 T HN 0.014 nan 8.240 nan 0.000 0.520 285 D N 1.452 121.817 120.400 -0.059 0.000 2.117 285 D HA 0.056 4.663 4.640 -0.055 0.000 0.198 285 D C 0.511 176.808 176.300 -0.006 0.000 0.982 285 D CA 1.229 55.207 54.000 -0.037 0.000 0.828 285 D CB 0.119 40.884 40.800 -0.057 0.000 0.967 285 D HN 0.389 nan 8.370 nan 0.000 0.464 286 L N -0.840 120.379 121.223 -0.006 0.000 2.370 286 L HA 0.396 4.703 4.340 -0.055 0.000 0.266 286 L C -1.174 175.750 176.870 0.089 0.000 1.002 286 L CA -1.226 53.633 54.840 0.032 0.000 0.818 286 L CB 2.146 44.202 42.059 -0.005 0.000 1.325 286 L HN -0.149 nan 8.230 nan 0.000 0.418 287 Y N 1.576 121.868 120.300 -0.014 0.000 2.338 287 Y HA 0.375 4.893 4.550 -0.055 0.000 0.328 287 Y C -0.915 175.010 175.900 0.043 0.000 0.965 287 Y CA -1.171 56.931 58.100 0.003 0.000 1.208 287 Y CB 1.276 39.730 38.460 -0.010 0.000 1.132 287 Y HN 0.485 nan 8.280 nan 0.000 0.469 288 D N 5.566 125.715 120.400 -0.418 0.000 2.359 288 D HA 0.197 4.804 4.640 -0.055 0.000 0.230 288 D C -0.038 176.070 176.300 -0.320 0.000 1.118 288 D CA -0.116 53.697 54.000 -0.311 0.000 0.844 288 D CB 1.118 41.737 40.800 -0.302 0.000 1.059 288 D HN 0.686 nan 8.370 nan 0.000 0.493 289 L N 3.139 124.244 121.223 -0.197 0.000 2.599 289 L HA 0.332 4.639 4.340 -0.055 0.000 0.230 289 L C 1.520 178.538 176.870 0.247 0.000 1.141 289 L CA 0.693 55.588 54.840 0.091 0.000 0.877 289 L CB -0.665 41.484 42.059 0.150 0.000 1.009 289 L HN 0.755 nan 8.230 nan 0.000 0.447 290 G N -1.260 107.626 108.800 0.142 0.000 2.660 290 G HA2 -0.048 3.879 3.960 -0.055 0.000 0.215 290 G HA3 -0.048 3.879 3.960 -0.055 0.000 0.215 290 G C 0.195 175.166 174.900 0.120 0.000 1.345 290 G CA -0.724 44.483 45.100 0.178 0.000 0.877 290 G HN 0.456 nan 8.290 nan 0.000 0.549 291 G N -0.767 108.108 108.800 0.124 0.000 2.599 291 G HA2 0.782 4.709 3.960 -0.055 0.000 0.264 291 G HA3 0.782 4.709 3.960 -0.055 0.000 0.264 291 G C 0.316 175.287 174.900 0.117 0.000 1.200 291 G CA 0.072 45.228 45.100 0.094 0.000 0.896 291 G HN 1.761 nan 8.290 nan 0.000 0.536 292 I N -3.293 117.337 120.570 0.100 0.000 3.074 292 I HA 0.539 4.676 4.170 -0.055 0.000 0.310 292 I C 0.285 176.446 176.117 0.074 0.000 1.153 292 I CA -1.045 60.330 61.300 0.126 0.000 0.993 292 I CB 2.472 40.584 38.000 0.188 0.000 1.237 292 I HN 0.555 nan 8.210 nan 0.000 0.443 293 E N 1.460 121.702 120.200 0.069 0.000 2.122 293 E HA 0.062 4.379 4.350 -0.055 0.000 0.190 293 E C 0.127 176.726 176.600 -0.002 0.000 0.977 293 E CA 0.965 57.384 56.400 0.033 0.000 0.820 293 E CB 0.229 29.949 29.700 0.035 0.000 0.770 293 E HN 0.781 nan 8.360 nan 0.000 0.462 294 S N -0.272 115.416 115.700 -0.019 0.000 2.552 294 S HA 0.161 4.598 4.470 -0.055 0.000 0.272 294 S C -0.905 173.551 174.600 -0.240 0.000 1.150 294 S CA -1.017 57.123 58.200 -0.100 0.000 0.849 294 S CB 1.529 64.672 63.200 -0.095 0.000 1.113 294 S HN 0.102 nan 8.310 nan 0.000 0.458 295 E N 1.220 121.197 120.200 -0.372 0.000 2.148 295 E HA 0.381 4.698 4.350 -0.055 0.000 0.308 295 E C -0.483 175.561 176.600 -0.926 0.000 1.278 295 E CA -0.098 55.802 56.400 -0.834 0.000 1.368 295 E CB -0.282 29.139 29.700 -0.466 0.000 1.229 295 E HN 0.540 nan 8.360 nan 0.000 0.494 296 S N 0.387 115.595 115.700 -0.819 0.000 2.546 296 S HA 0.159 4.597 4.470 -0.055 0.000 0.274 296 S C 0.854 175.418 174.600 -0.060 0.000 1.121 296 S CA -0.329 57.647 58.200 -0.373 0.000 0.887 296 S CB 1.539 64.636 63.200 -0.172 0.000 1.094 296 S HN 0.410 nan 8.310 nan 0.000 0.474 297 T N 0.271 114.875 114.554 0.084 0.000 3.098 297 T HA -0.011 4.307 4.350 -0.055 0.000 0.266 297 T C 0.626 175.411 174.700 0.141 0.000 1.145 297 T CA 1.020 63.243 62.100 0.205 0.000 1.092 297 T CB -0.348 68.605 68.868 0.141 0.000 0.908 297 T HN 0.581 nan 8.240 nan 0.000 0.526 298 D N 1.347 121.796 120.400 0.081 0.000 2.347 298 D HA 0.025 4.633 4.640 -0.055 0.000 0.213 298 D C 0.234 176.583 176.300 0.082 0.000 0.985 298 D CA 0.490 54.529 54.000 0.064 0.000 0.879 298 D CB -0.025 40.793 40.800 0.029 0.000 0.919 298 D HN 0.454 nan 8.370 nan 0.000 0.526 299 D N 0.358 120.828 120.400 0.116 0.000 2.359 299 D HA 0.028 4.635 4.640 -0.055 0.000 0.230 299 D C 1.375 177.793 176.300 0.196 0.000 1.118 299 D CA -0.211 53.872 54.000 0.138 0.000 0.844 299 D CB 1.253 42.135 40.800 0.137 0.000 1.059 299 D HN -0.138 nan 8.370 nan 0.000 0.493 300 S N 3.807 119.598 115.700 0.152 0.000 2.383 300 S HA -0.191 4.246 4.470 -0.055 0.000 0.229 300 S C 2.107 176.839 174.600 0.220 0.000 1.030 300 S CA 0.607 58.906 58.200 0.165 0.000 1.002 300 S CB -0.363 62.903 63.200 0.110 0.000 0.829 300 S HN 0.594 nan 8.310 nan 0.000 0.467 301 L N -0.487 120.861 121.223 0.209 0.000 2.017 301 L HA -0.066 4.241 4.340 -0.055 0.000 0.208 301 L C 2.681 179.745 176.870 0.324 0.000 1.073 301 L CA 1.986 56.982 54.840 0.260 0.000 0.745 301 L CB -0.748 41.432 42.059 0.200 0.000 0.894 301 L HN 0.335 nan 8.230 nan 0.000 0.432 302 Y N 0.525 120.927 120.300 0.171 0.000 2.114 302 Y HA -0.246 4.271 4.550 -0.055 0.000 0.284 302 Y C 2.420 178.441 175.900 0.201 0.000 1.143 302 Y CA 1.729 59.920 58.100 0.151 0.000 1.135 302 Y CB -0.533 37.967 38.460 0.066 0.000 0.980 302 Y HN -0.158 nan 8.280 nan 0.000 0.499 303 V N 0.341 120.324 119.914 0.115 0.000 2.282 303 V HA -0.341 3.746 4.120 -0.055 0.000 0.249 303 V C 2.231 178.395 176.094 0.117 0.000 1.057 303 V CA 2.262 64.597 62.300 0.060 0.000 1.032 303 V CB -1.203 30.730 31.823 0.184 0.000 0.645 303 V HN 0.528 nan 8.190 nan 0.000 0.447 304 F N 1.247 121.268 119.950 0.118 0.000 2.075 304 F HA -0.148 4.346 4.527 -0.055 0.000 0.297 304 F C 2.398 178.326 175.800 0.213 0.000 1.113 304 F CA 1.905 60.034 58.000 0.216 0.000 1.218 304 F CB -0.366 38.796 39.000 0.271 0.000 0.984 304 F HN 0.002 nan 8.300 nan 0.000 0.472 305 K N -1.179 119.308 120.400 0.144 0.000 2.211 305 K HA -0.223 4.065 4.320 -0.055 0.000 0.203 305 K C 1.914 178.496 176.600 -0.030 0.000 1.050 305 K CA 1.334 57.661 56.287 0.068 0.000 0.945 305 K CB -0.503 32.130 32.500 0.221 0.000 0.732 305 K HN 0.363 nan 8.250 nan 0.000 0.451 306 H N 0.597 119.483 119.070 -0.307 0.000 2.521 306 H HA -0.013 4.510 4.556 -0.055 0.000 0.286 306 H C 1.526 176.650 175.328 -0.341 0.000 1.034 306 H CA 0.702 56.501 56.048 -0.414 0.000 1.278 306 H CB 0.061 29.315 29.762 -0.848 0.000 1.386 306 H HN -0.118 nan 8.280 nan 0.000 0.567 307 V N -0.343 119.269 119.914 -0.504 0.000 2.427 307 V HA -0.200 3.887 4.120 -0.055 0.000 0.248 307 V C 1.535 176.988 176.094 -1.068 0.000 1.051 307 V CA 1.785 63.568 62.300 -0.862 0.000 1.048 307 V CB -0.558 30.554 31.823 -1.185 0.000 0.666 307 V HN 0.382 nan 8.190 nan 0.000 0.456 308 F N -1.318 118.360 119.950 -0.454 0.000 2.746 308 F HA 0.297 4.791 4.527 -0.054 0.000 0.297 308 F C 0.625 176.474 175.800 0.081 0.000 1.113 308 F CA 0.247 58.103 58.000 -0.240 0.000 1.367 308 F CB 0.435 39.320 39.000 -0.191 0.000 1.111 308 F HN -0.160 nan 8.300 nan 0.000 0.590 309 V N 1.351 121.318 119.914 0.088 0.000 2.398 309 V HA 0.242 4.329 4.120 -0.055 0.000 0.282 309 V C 0.490 176.594 176.094 0.017 0.000 1.014 309 V CA -0.799 61.569 62.300 0.113 0.000 0.838 309 V CB 1.456 33.366 31.823 0.144 0.000 1.018 309 V HN -0.026 nan 8.190 nan 0.000 0.432 310 K N 0.724 121.128 120.400 0.006 0.000 2.314 310 K HA 0.162 4.449 4.320 -0.055 0.000 0.198 310 K C 0.524 177.211 176.600 0.144 0.000 1.045 310 K CA 0.255 56.532 56.287 -0.018 0.000 0.988 310 K CB 0.178 32.659 32.500 -0.032 0.000 0.783 310 K HN 0.584 nan 8.250 nan 0.000 0.484 311 D N 1.075 121.553 120.400 0.130 0.000 2.361 311 D HA 0.094 4.701 4.640 -0.055 0.000 0.239 311 D C 0.115 176.509 176.300 0.156 0.000 1.200 311 D CA 0.116 54.191 54.000 0.125 0.000 0.915 311 D CB 0.601 41.461 40.800 0.099 0.000 1.170 311 D HN 0.055 nan 8.370 nan 0.000 0.444 312 A N 1.421 124.314 122.820 0.122 0.000 2.425 312 A HA 0.373 4.660 4.320 -0.055 0.000 0.242 312 A C -2.103 175.540 177.584 0.098 0.000 1.077 312 A CA -0.800 51.306 52.037 0.116 0.000 0.781 312 A CB -0.410 18.632 19.000 0.070 0.000 1.020 312 A HN 0.316 nan 8.150 nan 0.000 0.494 313 P HA 0.203 nan 4.420 nan 0.000 0.272 313 P C -0.409 176.873 177.300 -0.029 0.000 1.223 313 P CA -0.055 63.074 63.100 0.047 0.000 0.784 313 P CB 0.457 32.188 31.700 0.052 0.000 0.923 314 R N 1.630 122.068 120.500 -0.104 0.000 2.490 314 R HA 0.234 4.541 4.340 -0.055 0.000 0.280 314 R C 0.380 176.476 176.300 -0.340 0.000 1.077 314 R CA -0.185 55.809 56.100 -0.177 0.000 1.065 314 R CB 0.596 30.781 30.300 -0.191 0.000 1.003 314 R HN 0.524 nan 8.270 nan 0.000 0.470 315 E N 3.407 123.488 120.200 -0.198 0.000 2.155 315 E HA 0.166 4.484 4.350 -0.055 0.000 0.264 315 E C -1.036 175.577 176.600 0.021 0.000 0.886 315 E CA -0.414 55.897 56.400 -0.148 0.000 0.752 315 E CB 0.797 30.486 29.700 -0.018 0.000 1.133 315 E HN 0.463 nan 8.360 nan 0.000 0.414 316 Y N 2.765 123.125 120.300 0.100 0.000 2.326 316 Y HA 0.089 4.609 4.550 -0.050 0.000 0.324 316 Y C 1.502 177.523 175.900 0.201 0.000 1.291 316 Y CA -1.022 57.154 58.100 0.127 0.000 1.348 316 Y CB 0.723 39.225 38.460 0.071 0.000 1.294 316 Y HN 0.570 nan 8.280 nan 0.000 0.525 317 I N 1.152 121.967 120.570 0.409 0.000 2.530 317 I HA -0.061 4.076 4.170 -0.055 0.000 0.257 317 I C 1.093 177.348 176.117 0.229 0.000 1.179 317 I CA 1.849 63.344 61.300 0.326 0.000 1.440 317 I CB -1.020 37.094 38.000 0.189 0.000 1.087 317 I HN 0.930 nan 8.210 nan 0.000 0.440 318 G N -0.032 108.889 108.800 0.202 0.000 2.484 318 G HA2 -0.225 3.703 3.960 -0.055 0.000 0.225 318 G HA3 -0.225 3.703 3.960 -0.055 0.000 0.225 318 G C -0.357 174.586 174.900 0.072 0.000 1.250 318 G CA -0.125 45.056 45.100 0.135 0.000 0.926 318 G HN 0.408 nan 8.290 nan 0.000 0.581 319 E N 0.073 120.302 120.200 0.049 0.000 2.200 319 E HA 0.538 4.855 4.350 -0.055 0.000 0.283 319 E C -0.218 176.307 176.600 -0.125 0.000 1.015 319 E CA -0.321 56.081 56.400 0.004 0.000 0.819 319 E CB 1.524 31.274 29.700 0.083 0.000 1.081 319 E HN 0.430 nan 8.360 nan 0.000 0.397 320 I N 3.370 123.717 120.570 -0.371 0.000 2.328 320 I HA 0.185 4.322 4.170 -0.055 0.000 0.287 320 I C -0.605 175.127 176.117 -0.642 0.000 1.012 320 I CA -0.680 60.253 61.300 -0.611 0.000 1.195 320 I CB 0.980 38.333 38.000 -1.078 0.000 1.350 320 I HN 0.304 nan 8.210 nan 0.000 0.464 321 D N 5.899 126.171 120.400 -0.214 0.000 2.256 321 D HA 0.226 4.834 4.640 -0.055 0.000 0.240 321 D C -0.210 176.106 176.300 0.026 0.000 1.062 321 D CA -0.522 53.438 54.000 -0.066 0.000 0.832 321 D CB 1.931 42.779 40.800 0.079 0.000 1.135 321 D HN 0.180 nan 8.370 nan 0.000 0.484 322 K N 2.120 122.579 120.400 0.098 0.000 2.266 322 K HA 0.290 4.577 4.320 -0.055 0.000 0.274 322 K C -1.173 175.387 176.600 -0.067 0.000 1.090 322 K CA -0.560 55.791 56.287 0.107 0.000 0.925 322 K CB 0.385 33.042 32.500 0.261 0.000 1.225 322 K HN 0.098 nan 8.250 nan 0.000 0.458 323 V N 7.443 127.233 119.914 -0.207 0.000 2.470 323 V HA 0.085 4.172 4.120 -0.055 0.000 0.276 323 V C 1.072 177.099 176.094 -0.111 0.000 1.040 323 V CA 0.021 62.147 62.300 -0.290 0.000 1.008 323 V CB 0.559 32.085 31.823 -0.495 0.000 0.990 323 V HN 0.785 nan 8.190 nan 0.000 0.477 324 L N 2.239 123.449 121.223 -0.021 0.000 2.433 324 L HA 0.360 4.667 4.340 -0.055 0.000 0.200 324 L C 0.822 177.737 176.870 0.075 0.000 1.059 324 L CA 0.421 55.278 54.840 0.028 0.000 0.835 324 L CB 0.246 42.331 42.059 0.045 0.000 1.076 324 L HN 0.566 nan 8.230 nan 0.000 0.481 325 D N 0.390 120.887 120.400 0.161 0.000 2.464 325 D HA 0.194 4.802 4.640 -0.055 0.000 0.243 325 D C -1.996 174.435 176.300 0.219 0.000 1.104 325 D CA -1.943 52.165 54.000 0.179 0.000 0.883 325 D CB 1.880 42.812 40.800 0.221 0.000 1.050 325 D HN -0.131 nan 8.370 nan 0.000 0.524 326 P HA -0.136 nan 4.420 nan 0.000 0.216 326 P C 1.154 178.561 177.300 0.179 0.000 1.150 326 P CA 0.916 64.109 63.100 0.155 0.000 0.837 326 P CB 0.540 32.288 31.700 0.079 0.000 0.786 327 E N -0.419 119.852 120.200 0.119 0.000 2.047 327 E HA -0.119 4.199 4.350 -0.055 0.000 0.191 327 E C 1.820 178.454 176.600 0.058 0.000 0.987 327 E CA 1.023 57.469 56.400 0.077 0.000 0.799 327 E CB -0.292 29.436 29.700 0.047 0.000 0.752 327 E HN -0.067 nan 8.360 nan 0.000 0.449 328 V N 0.652 120.600 119.914 0.057 0.000 2.427 328 V HA -0.229 3.858 4.120 -0.055 0.000 0.248 328 V C 2.057 178.082 176.094 -0.116 0.000 1.051 328 V CA 1.799 64.056 62.300 -0.072 0.000 1.048 328 V CB -0.667 31.093 31.823 -0.106 0.000 0.666 328 V HN 0.401 nan 8.190 nan 0.000 0.456 329 Y N 1.620 121.951 120.300 0.052 0.000 2.128 329 Y HA -0.260 4.258 4.550 -0.054 0.000 0.284 329 Y C 2.414 178.365 175.900 0.084 0.000 1.154 329 Y CA 1.687 59.917 58.100 0.216 0.000 1.149 329 Y CB -0.536 38.108 38.460 0.307 0.000 0.976 329 Y HN 0.161 nan 8.280 nan 0.000 0.505 330 A N -0.147 122.741 122.820 0.113 0.000 2.019 330 A HA -0.178 4.110 4.320 -0.055 0.000 0.219 330 A C 2.060 179.596 177.584 -0.080 0.000 1.164 330 A CA 1.822 53.864 52.037 0.008 0.000 0.644 330 A CB -0.620 18.422 19.000 0.069 0.000 0.805 330 A HN 0.655 nan 8.150 nan 0.000 0.449 331 E N -0.376 119.770 120.200 -0.090 0.000 2.046 331 E HA -0.049 4.268 4.350 -0.055 0.000 0.190 331 E C 1.701 178.215 176.600 -0.143 0.000 0.982 331 E CA 1.121 57.457 56.400 -0.106 0.000 0.800 331 E CB -0.161 29.473 29.700 -0.111 0.000 0.756 331 E HN 0.626 nan 8.360 nan 0.000 0.449 332 L N 0.317 121.403 121.223 -0.229 0.000 2.477 332 L HA 0.105 4.413 4.340 -0.055 0.000 0.220 332 L C 0.061 176.828 176.870 -0.172 0.000 1.106 332 L CA -0.002 54.706 54.840 -0.220 0.000 0.851 332 L CB 0.703 42.546 42.059 -0.361 0.000 0.994 332 L HN -0.106 nan 8.230 nan 0.000 0.462 333 V N 0.527 120.272 119.914 -0.282 0.000 2.443 333 V HA 0.402 4.489 4.120 -0.055 0.000 0.293 333 V C -0.384 175.533 176.094 -0.295 0.000 1.021 333 V CA -0.742 61.367 62.300 -0.318 0.000 0.848 333 V CB 1.763 33.189 31.823 -0.663 0.000 0.998 333 V HN 0.125 nan 8.190 nan 0.000 0.424 334 K N 1.978 122.231 120.400 -0.244 0.000 2.509 334 K HA 0.548 4.836 4.320 -0.055 0.000 0.266 334 K C -1.241 175.131 176.600 -0.380 0.000 0.987 334 K CA -1.102 54.984 56.287 -0.335 0.000 0.868 334 K CB 2.183 34.415 32.500 -0.447 0.000 1.421 334 K HN 0.538 nan 8.250 nan 0.000 0.444 335 D N 0.000 120.237 120.400 -0.272 0.000 6.856 335 D HA 0.000 4.607 4.640 -0.055 0.000 0.175 335 D CA 0.000 53.898 54.000 -0.171 0.000 0.868 335 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683