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 2qjk_1_N DATA FIRST_RESID 1 DATA SEQUENCE AGGGHVEDVP FSFEGPFGTF DQHQLQRGLQ VYTEVCAACH GMKFVPIRSL DATA SEQUENCE SEPGGPELPE DQVRAYATQF TVTDEETGED REGKPTDHFP HSALENAPDL DATA SEQUENCE SLMAKARAGF HGPMGTGISQ LFNGIGGPEY IYSVLTGFPE EPPKcAEGHE DATA SEQUENCE PDGFYYNRAF QNGSVPDTcK DANGVKTTAG SWIAMPPPLM DDLVEYADGH DATA SEQUENCE DASVHAMAED VSAFLMWAAE PKLMARKQAG FTAVMFLTVL SVLLYLTNKR DATA SEQUENCE LWAGVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 2 G N -1.981 106.771 108.800 -0.080 0.000 2.435 2 G HA2 0.647 4.608 3.960 0.001 0.000 0.228 2 G HA3 0.647 4.608 3.960 0.001 0.000 0.228 2 G C -0.220 174.605 174.900 -0.124 0.000 1.198 2 G CA 0.552 45.598 45.100 -0.090 0.000 0.948 2 G HN 2.046 nan 8.290 nan 0.000 0.487 3 G N -1.518 107.218 108.800 -0.106 0.000 2.574 3 G HA2 0.852 4.813 3.960 0.001 0.000 0.299 3 G HA3 0.852 4.813 3.960 0.001 0.000 0.299 3 G C -0.220 174.712 174.900 0.052 0.000 1.298 3 G CA 0.407 45.450 45.100 -0.094 0.000 0.952 3 G HN 1.621 nan 8.290 nan 0.000 0.477 4 G N -1.505 107.384 108.800 0.149 0.000 2.911 4 G HA2 0.506 4.467 3.960 0.001 0.000 0.299 4 G HA3 0.506 4.467 3.960 0.001 0.000 0.299 4 G C -1.513 173.501 174.900 0.190 0.000 1.283 4 G CA -0.759 44.439 45.100 0.162 0.000 0.805 4 G HN 0.797 nan 8.290 nan 0.000 0.548 5 H N -0.978 118.141 119.070 0.082 0.000 2.582 5 H HA 0.540 5.096 4.556 0.001 0.000 0.345 5 H C -0.146 175.212 175.328 0.051 0.000 1.104 5 H CA 0.401 56.488 56.048 0.065 0.000 1.390 5 H CB 1.353 31.151 29.762 0.060 0.000 1.461 5 H HN 0.560 nan 8.280 nan 0.000 0.551 6 V N 2.047 121.828 119.914 -0.222 0.000 2.668 6 V HA 0.326 4.446 4.120 0.001 0.000 0.304 6 V C -0.597 175.418 176.094 -0.132 0.000 1.071 6 V CA -1.175 61.059 62.300 -0.111 0.000 0.894 6 V CB 1.866 33.576 31.823 -0.189 0.000 1.008 6 V HN 0.720 nan 8.190 nan 0.000 0.425 7 E N 2.731 122.971 120.200 0.066 0.000 2.480 7 E HA 0.041 4.391 4.350 0.001 0.000 0.258 7 E C -0.203 176.431 176.600 0.056 0.000 0.984 7 E CA 0.377 56.847 56.400 0.117 0.000 0.930 7 E CB 0.857 30.725 29.700 0.279 0.000 0.936 7 E HN 0.853 nan 8.360 nan 0.000 0.466 8 D N 3.740 124.176 120.400 0.061 0.000 2.517 8 D HA 0.076 4.716 4.640 0.001 0.000 0.220 8 D C -0.653 175.600 176.300 -0.078 0.000 1.158 8 D CA -0.311 53.754 54.000 0.108 0.000 0.992 8 D CB 0.157 41.047 40.800 0.151 0.000 1.058 8 D HN 0.002 nan 8.370 nan 0.000 0.516 9 V N 5.565 125.314 119.914 -0.274 0.000 2.555 9 V HA 0.169 4.290 4.120 0.001 0.000 0.286 9 V C -1.628 174.125 176.094 -0.569 0.000 1.044 9 V CA -1.115 60.811 62.300 -0.624 0.000 1.026 9 V CB 1.286 32.325 31.823 -1.307 0.000 0.981 9 V HN 0.438 nan 8.190 nan 0.000 0.480 10 P HA 0.255 nan 4.420 nan 0.000 0.232 10 P C -0.585 176.511 177.300 -0.341 0.000 1.814 10 P CA -0.341 62.586 63.100 -0.289 0.000 1.085 10 P CB -0.121 31.474 31.700 -0.176 0.000 1.901 11 F N 1.352 121.102 119.950 -0.333 0.000 2.496 11 F HA -0.004 4.524 4.527 0.001 0.000 0.344 11 F C 2.374 177.834 175.800 -0.566 0.000 1.155 11 F CA 0.313 57.962 58.000 -0.586 0.000 1.302 11 F CB 0.354 38.646 39.000 -1.180 0.000 1.159 11 F HN 0.216 nan 8.300 nan 0.000 0.595 12 S N 1.904 117.469 115.700 -0.225 0.000 2.399 12 S HA -0.261 4.210 4.470 0.001 0.000 0.231 12 S C 1.593 176.138 174.600 -0.091 0.000 1.022 12 S CA 1.368 59.507 58.200 -0.102 0.000 0.983 12 S CB -1.074 62.146 63.200 0.033 0.000 0.803 12 S HN 0.620 nan 8.310 nan 0.000 0.480 13 F N 1.308 121.245 119.950 -0.021 0.000 2.780 13 F HA 0.476 5.004 4.527 0.001 0.000 0.299 13 F C 0.615 176.343 175.800 -0.118 0.000 1.146 13 F CA -1.231 56.649 58.000 -0.199 0.000 1.428 13 F CB -0.960 37.695 39.000 -0.575 0.000 1.115 13 F HN 0.088 nan 8.300 nan 0.000 0.583 14 E N 1.113 121.345 120.200 0.052 0.000 2.374 14 E HA 0.447 4.798 4.350 0.001 0.000 0.260 14 E C 0.552 177.191 176.600 0.065 0.000 1.101 14 E CA 0.277 56.741 56.400 0.108 0.000 0.907 14 E CB 0.565 30.298 29.700 0.054 0.000 1.014 14 E HN 0.431 nan 8.360 nan 0.000 0.427 15 G N 2.283 111.109 108.800 0.045 0.000 2.712 15 G HA2 -0.157 3.804 3.960 0.001 0.000 0.686 15 G HA3 -0.157 3.804 3.960 0.001 0.000 0.686 15 G C -1.961 172.933 174.900 -0.010 0.000 1.321 15 G CA -0.560 44.563 45.100 0.037 0.000 0.813 15 G HN 0.426 nan 8.290 nan 0.000 0.599 16 P HA -0.009 nan 4.420 nan 0.000 0.225 16 P C 0.991 178.131 177.300 -0.266 0.000 1.148 16 P CA 1.301 64.207 63.100 -0.323 0.000 0.779 16 P CB -0.023 31.386 31.700 -0.485 0.000 0.780 17 F N -0.190 119.902 119.950 0.236 0.000 2.639 17 F HA 0.385 4.912 4.527 0.001 0.000 0.302 17 F C 1.743 177.634 175.800 0.151 0.000 1.097 17 F CA -0.641 57.527 58.000 0.281 0.000 1.294 17 F CB -0.349 38.729 39.000 0.131 0.000 1.027 17 F HN -0.172 nan 8.300 nan 0.000 0.550 18 G N 0.718 109.643 108.800 0.208 0.000 2.483 18 G HA2 0.454 4.415 3.960 0.001 0.000 0.248 18 G HA3 0.454 4.415 3.960 0.001 0.000 0.248 18 G C -0.262 174.696 174.900 0.096 0.000 1.248 18 G CA 0.015 45.193 45.100 0.131 0.000 0.838 18 G HN 0.150 nan 8.290 nan 0.000 0.566 19 T N -1.076 113.528 114.554 0.084 0.000 2.923 19 T HA 0.547 4.897 4.350 0.001 0.000 0.311 19 T C -0.343 174.421 174.700 0.106 0.000 1.183 19 T CA -0.884 61.258 62.100 0.071 0.000 1.020 19 T CB 1.094 70.043 68.868 0.135 0.000 1.165 19 T HN 0.225 nan 8.240 nan 0.000 0.482 20 F N 1.717 121.796 119.950 0.216 0.000 2.586 20 F HA 0.300 4.827 4.527 0.001 0.000 0.335 20 F C 1.285 177.173 175.800 0.147 0.000 1.210 20 F CA 0.194 58.328 58.000 0.223 0.000 1.359 20 F CB 0.427 39.514 39.000 0.144 0.000 1.142 20 F HN 0.677 nan 8.300 nan 0.000 0.606 21 D N 1.838 122.465 120.400 0.379 0.000 2.414 21 D HA 0.103 4.743 4.640 0.001 0.000 0.232 21 D C 0.665 177.059 176.300 0.156 0.000 1.070 21 D CA -0.262 53.871 54.000 0.222 0.000 0.839 21 D CB 1.252 42.160 40.800 0.182 0.000 1.079 21 D HN 0.681 nan 8.370 nan 0.000 0.521 22 Q N 2.894 122.751 119.800 0.096 0.000 2.029 22 Q HA -0.290 4.051 4.340 0.001 0.000 0.209 22 Q C 0.998 176.924 176.000 -0.124 0.000 0.999 22 Q CA 2.051 57.820 55.803 -0.057 0.000 0.857 22 Q CB 0.049 28.725 28.738 -0.103 0.000 0.926 22 Q HN 0.648 nan 8.270 nan 0.000 0.415 23 H N -0.362 118.666 119.070 -0.071 0.000 2.290 23 H HA -0.163 4.394 4.556 0.001 0.000 0.298 23 H C 2.083 177.320 175.328 -0.152 0.000 1.087 23 H CA 1.773 57.749 56.048 -0.119 0.000 1.291 23 H CB -0.300 29.385 29.762 -0.128 0.000 1.369 23 H HN 0.401 nan 8.280 nan 0.000 0.492 24 Q N 0.768 120.582 119.800 0.023 0.000 2.014 24 Q HA -0.192 4.149 4.340 0.001 0.000 0.207 24 Q C 2.158 178.159 176.000 0.003 0.000 0.993 24 Q CA 1.969 57.765 55.803 -0.012 0.000 0.850 24 Q CB -0.305 28.490 28.738 0.095 0.000 0.916 24 Q HN 0.477 nan 8.270 nan 0.000 0.417 25 L N 0.138 121.379 121.223 0.030 0.000 2.089 25 L HA -0.301 4.039 4.340 0.001 0.000 0.213 25 L C 2.710 179.517 176.870 -0.106 0.000 1.079 25 L CA 1.800 56.646 54.840 0.010 0.000 0.758 25 L CB -0.544 41.419 42.059 -0.160 0.000 0.891 25 L HN 0.443 nan 8.230 nan 0.000 0.433 26 Q N -0.503 119.200 119.800 -0.162 0.000 2.020 26 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 26 Q C 2.417 178.321 176.000 -0.160 0.000 0.982 26 Q CA 1.478 57.167 55.803 -0.191 0.000 0.838 26 Q CB -0.039 28.583 28.738 -0.194 0.000 0.899 26 Q HN 0.384 nan 8.270 nan 0.000 0.423 27 R N -0.343 120.055 120.500 -0.171 0.000 2.094 27 R HA -0.177 4.164 4.340 0.001 0.000 0.239 27 R C 2.349 178.650 176.300 0.001 0.000 1.137 27 R CA 1.359 57.345 56.100 -0.190 0.000 0.943 27 R CB -0.899 29.061 30.300 -0.567 0.000 0.850 27 R HN 0.384 nan 8.270 nan 0.000 0.433 28 G N 1.947 110.728 108.800 -0.031 0.000 2.553 28 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 28 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 28 G C 1.363 176.065 174.900 -0.331 0.000 1.195 28 G CA 0.947 46.040 45.100 -0.010 0.000 0.779 28 G HN 0.264 nan 8.290 nan 0.000 0.577 29 L N 0.491 121.255 121.223 -0.766 0.000 2.089 29 L HA -0.157 4.184 4.340 0.001 0.000 0.213 29 L C 2.644 179.411 176.870 -0.173 0.000 1.079 29 L CA 2.662 56.981 54.840 -0.869 0.000 0.758 29 L CB -0.787 40.917 42.059 -0.591 0.000 0.891 29 L HN 0.444 nan 8.230 nan 0.000 0.433 30 Q N -1.121 118.652 119.800 -0.045 0.000 2.079 30 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 30 Q C 2.107 178.152 176.000 0.075 0.000 0.974 30 Q CA 2.181 58.032 55.803 0.079 0.000 0.840 30 Q CB -0.003 28.834 28.738 0.165 0.000 0.898 30 Q HN 0.529 nan 8.270 nan 0.000 0.430 31 V N 0.372 120.350 119.914 0.106 0.000 2.295 31 V HA -0.275 3.846 4.120 0.001 0.000 0.246 31 V C 2.057 178.209 176.094 0.098 0.000 1.049 31 V CA 2.034 64.396 62.300 0.105 0.000 1.024 31 V CB -0.961 30.963 31.823 0.168 0.000 0.648 31 V HN 0.470 nan 8.190 nan 0.000 0.447 32 Y N 1.984 122.307 120.300 0.037 0.000 2.081 32 Y HA -0.300 4.250 4.550 0.001 0.000 0.280 32 Y C 2.636 178.621 175.900 0.142 0.000 1.163 32 Y CA 2.361 60.530 58.100 0.115 0.000 1.135 32 Y CB -0.967 37.584 38.460 0.152 0.000 0.970 32 Y HN 0.283 nan 8.280 nan 0.000 0.498 33 T N 0.213 114.696 114.554 -0.119 0.000 2.674 33 T HA -0.178 4.172 4.350 0.001 0.000 0.265 33 T C 1.689 176.293 174.700 -0.160 0.000 1.039 33 T CA 1.815 63.829 62.100 -0.143 0.000 1.150 33 T CB -0.315 68.600 68.868 0.079 0.000 0.864 33 T HN 0.436 nan 8.240 nan 0.000 0.427 34 E N 0.062 120.210 120.200 -0.087 0.000 2.204 34 E HA -0.040 4.311 4.350 0.001 0.000 0.194 34 E C 1.958 178.502 176.600 -0.093 0.000 0.989 34 E CA 0.755 57.103 56.400 -0.086 0.000 0.824 34 E CB 0.116 29.781 29.700 -0.059 0.000 0.756 34 E HN 0.314 nan 8.360 nan 0.000 0.477 35 V N -0.763 119.099 119.914 -0.086 0.000 3.097 35 V HA -0.114 4.007 4.120 0.001 0.000 0.223 35 V C 2.220 178.271 176.094 -0.072 0.000 1.199 35 V CA 0.416 62.673 62.300 -0.072 0.000 1.260 35 V CB -0.414 31.386 31.823 -0.039 0.000 1.155 35 V HN 0.331 nan 8.190 nan 0.000 0.509 36 C N 1.675 120.960 119.300 -0.025 0.000 2.393 36 C HA -0.141 4.320 4.460 0.001 0.000 0.276 36 C C 3.146 178.125 174.990 -0.018 0.000 1.215 36 C CA 1.172 60.239 59.018 0.082 0.000 1.743 36 C CB -1.468 26.469 27.740 0.328 0.000 2.044 36 C HN 0.662 nan 8.230 nan 0.000 0.464 37 A N 0.942 123.530 122.820 -0.388 0.000 2.009 37 A HA -0.151 4.170 4.320 0.001 0.000 0.222 37 A C 2.351 179.892 177.584 -0.072 0.000 1.175 37 A CA 2.560 54.404 52.037 -0.322 0.000 0.651 37 A CB -0.990 17.729 19.000 -0.468 0.000 0.815 37 A HN 0.741 nan 8.150 nan 0.000 0.459 38 A N -1.547 121.215 122.820 -0.097 0.000 1.927 38 A HA -0.256 4.064 4.320 0.001 0.000 0.220 38 A C 2.234 179.775 177.584 -0.073 0.000 1.185 38 A CA 2.200 54.192 52.037 -0.075 0.000 0.639 38 A CB -0.995 17.951 19.000 -0.088 0.000 0.820 38 A HN 0.738 nan 8.150 nan 0.000 0.451 39 C N -3.213 116.014 119.300 -0.121 0.000 2.628 39 C HA 0.338 4.798 4.460 0.001 0.000 0.393 39 C C 1.169 176.027 174.990 -0.220 0.000 1.328 39 C CA -0.704 58.185 59.018 -0.214 0.000 2.079 39 C CB -0.768 26.745 27.740 -0.378 0.000 2.663 39 C HN 0.582 nan 8.230 nan 0.000 0.557 40 H N 0.394 119.512 119.070 0.080 0.000 2.490 40 H HA 0.568 5.125 4.556 0.001 0.000 0.354 40 H C 0.322 175.770 175.328 0.200 0.000 1.365 40 H CA 0.993 57.120 56.048 0.133 0.000 1.413 40 H CB 0.552 30.421 29.762 0.177 0.000 1.631 40 H HN 0.439 nan 8.280 nan 0.000 0.607 41 G N -0.756 108.243 108.800 0.331 0.000 2.866 41 G HA2 0.499 4.459 3.960 0.001 0.000 0.289 41 G HA3 0.499 4.459 3.960 0.001 0.000 0.289 41 G C -0.578 174.357 174.900 0.058 0.000 1.396 41 G CA -0.668 44.575 45.100 0.239 0.000 0.848 41 G HN 0.495 nan 8.290 nan 0.000 0.515 42 M N 0.857 120.424 119.600 -0.055 0.000 4.145 42 M HA 0.116 4.596 4.480 0.001 0.000 0.493 42 M C 1.253 177.399 176.300 -0.257 0.000 1.957 42 M CA -0.202 54.943 55.300 -0.258 0.000 0.584 42 M CB 1.229 33.499 32.600 -0.549 0.000 1.446 42 M HN 0.797 nan 8.290 nan 0.000 0.557 43 K N -0.401 119.753 120.400 -0.411 0.000 2.520 43 K HA -0.110 4.210 4.320 0.001 0.000 0.198 43 K C 0.291 176.388 176.600 -0.838 0.000 1.045 43 K CA 1.796 57.708 56.287 -0.625 0.000 0.934 43 K CB -0.262 31.594 32.500 -1.072 0.000 0.766 43 K HN 0.283 nan 8.250 nan 0.000 0.483 44 F N 0.783 120.521 119.950 -0.352 0.000 2.678 44 F HA 0.217 4.744 4.527 0.001 0.000 0.305 44 F C 0.057 175.658 175.800 -0.332 0.000 1.090 44 F CA -0.727 57.012 58.000 -0.435 0.000 1.272 44 F CB 0.841 39.653 39.000 -0.312 0.000 1.060 44 F HN -0.251 nan 8.300 nan 0.000 0.576 45 V N 4.337 124.218 119.914 -0.054 0.000 2.333 45 V HA 0.281 4.401 4.120 0.001 0.000 0.274 45 V C -2.159 174.232 176.094 0.495 0.000 1.028 45 V CA -1.970 60.392 62.300 0.103 0.000 0.851 45 V CB 0.885 32.648 31.823 -0.100 0.000 1.000 45 V HN -0.105 nan 8.190 nan 0.000 0.456 46 P HA 0.278 nan 4.420 nan 0.000 0.276 46 P C 1.152 178.595 177.300 0.237 0.000 1.253 46 P CA -0.099 63.197 63.100 0.326 0.000 0.766 46 P CB 1.365 33.157 31.700 0.153 0.000 0.845 47 I N 4.181 124.786 120.570 0.059 0.000 2.145 47 I HA -0.337 3.834 4.170 0.001 0.000 0.244 47 I C 2.539 178.695 176.117 0.065 0.000 1.075 47 I CA 1.814 63.073 61.300 -0.069 0.000 1.332 47 I CB -0.704 37.130 38.000 -0.276 0.000 1.033 47 I HN 0.448 nan 8.210 nan 0.000 0.410 48 R N 1.580 122.101 120.500 0.035 0.000 2.371 48 R HA -0.140 4.201 4.340 0.001 0.000 0.226 48 R C 1.800 178.162 176.300 0.104 0.000 1.132 48 R CA 1.613 57.742 56.100 0.047 0.000 1.027 48 R CB -0.928 29.384 30.300 0.020 0.000 0.848 48 R HN 0.496 nan 8.270 nan 0.000 0.479 49 S N 0.766 116.580 115.700 0.190 0.000 2.527 49 S HA 0.053 4.524 4.470 0.001 0.000 0.222 49 S C 1.920 176.722 174.600 0.337 0.000 0.985 49 S CA 0.142 58.508 58.200 0.275 0.000 0.921 49 S CB -0.194 63.187 63.200 0.302 0.000 0.772 49 S HN 0.283 nan 8.310 nan 0.000 0.529 50 L N 1.592 122.968 121.223 0.255 0.000 2.187 50 L HA -0.111 4.229 4.340 0.001 0.000 0.213 50 L C 2.532 179.375 176.870 -0.045 0.000 1.100 50 L CA 1.262 56.145 54.840 0.072 0.000 0.765 50 L CB -0.677 41.380 42.059 -0.004 0.000 0.904 50 L HN 0.367 nan 8.230 nan 0.000 0.437 51 S N -1.465 114.242 115.700 0.012 0.000 2.388 51 S HA -0.041 4.430 4.470 0.001 0.000 0.223 51 S C 0.620 175.221 174.600 0.002 0.000 1.034 51 S CA 0.050 58.243 58.200 -0.011 0.000 0.963 51 S CB -0.132 63.071 63.200 0.005 0.000 0.827 51 S HN 0.374 nan 8.310 nan 0.000 0.481 52 E N 2.726 122.960 120.200 0.056 0.000 2.565 52 E HA -0.045 4.306 4.350 0.001 0.000 0.268 52 E C -2.390 174.238 176.600 0.046 0.000 1.000 52 E CA -0.636 55.809 56.400 0.075 0.000 0.964 52 E CB 0.117 29.905 29.700 0.146 0.000 0.955 52 E HN 0.233 nan 8.360 nan 0.000 0.459 53 P HA 0.017 nan 4.420 nan 0.000 0.275 53 P C 0.368 177.713 177.300 0.074 0.000 1.228 53 P CA 0.328 63.451 63.100 0.038 0.000 0.786 53 P CB 1.088 32.814 31.700 0.043 0.000 0.927 54 G N 0.909 109.745 108.800 0.059 0.000 2.157 54 G HA2 -0.092 3.868 3.960 0.001 0.000 0.239 54 G HA3 -0.092 3.868 3.960 0.001 0.000 0.239 54 G C 0.329 175.271 174.900 0.070 0.000 0.982 54 G CA -0.047 45.131 45.100 0.130 0.000 0.650 54 G HN 0.920 nan 8.290 nan 0.000 0.527 55 G N -0.647 108.036 108.800 -0.195 0.000 3.253 55 G HA2 0.700 4.661 3.960 0.001 0.000 0.175 55 G HA3 0.700 4.661 3.960 0.001 0.000 0.175 55 G C -1.562 172.924 174.900 -0.690 0.000 1.098 55 G CA 0.272 44.874 45.100 -0.830 0.000 0.790 55 G HN 0.033 nan 8.290 nan 0.000 0.648 56 P HA 0.072 nan 4.420 nan 0.000 0.218 56 P C -0.208 176.884 177.300 -0.345 0.000 1.149 56 P CA 0.801 63.581 63.100 -0.534 0.000 0.817 56 P CB 0.072 31.445 31.700 -0.544 0.000 0.785 57 E N -0.880 119.136 120.200 -0.306 0.000 2.273 57 E HA -0.182 4.168 4.350 0.001 0.000 0.177 57 E C -0.510 176.001 176.600 -0.149 0.000 1.511 57 E CA 0.054 56.350 56.400 -0.174 0.000 0.675 57 E CB -1.627 27.996 29.700 -0.129 0.000 1.094 57 E HN 0.356 nan 8.360 nan 0.000 0.348 58 L N 0.843 121.982 121.223 -0.140 0.000 2.379 58 L HA 0.433 4.774 4.340 0.001 0.000 0.269 58 L C -1.907 174.923 176.870 -0.067 0.000 1.084 58 L CA -2.198 52.577 54.840 -0.110 0.000 0.802 58 L CB 0.538 42.527 42.059 -0.117 0.000 1.175 58 L HN -0.064 nan 8.230 nan 0.000 0.448 59 P HA 0.040 nan 4.420 nan 0.000 0.267 59 P C 0.274 177.565 177.300 -0.015 0.000 1.205 59 P CA -0.038 63.046 63.100 -0.027 0.000 0.765 59 P CB 0.550 32.237 31.700 -0.022 0.000 0.828 60 E N 2.396 122.591 120.200 -0.008 0.000 2.169 60 E HA -0.291 4.060 4.350 0.001 0.000 0.202 60 E C 1.294 177.899 176.600 0.008 0.000 1.016 60 E CA 1.726 58.127 56.400 0.001 0.000 0.817 60 E CB -0.124 29.578 29.700 0.003 0.000 0.736 60 E HN 0.658 nan 8.360 nan 0.000 0.462 61 D N 0.668 121.072 120.400 0.007 0.000 2.097 61 D HA -0.218 4.423 4.640 0.001 0.000 0.197 61 D C 1.813 178.127 176.300 0.023 0.000 0.984 61 D CA 1.082 55.089 54.000 0.013 0.000 0.826 61 D CB -0.545 40.260 40.800 0.008 0.000 0.973 61 D HN 0.283 nan 8.370 nan 0.000 0.460 62 Q N 0.563 120.375 119.800 0.020 0.000 2.050 62 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 62 Q C 2.752 178.793 176.000 0.069 0.000 0.980 62 Q CA 1.225 57.050 55.803 0.036 0.000 0.840 62 Q CB -0.154 28.593 28.738 0.015 0.000 0.898 62 Q HN 0.186 nan 8.270 nan 0.000 0.424 63 V N 1.151 121.087 119.914 0.036 0.000 2.231 63 V HA -0.336 3.785 4.120 0.001 0.000 0.248 63 V C 2.419 178.572 176.094 0.098 0.000 1.054 63 V CA 2.264 64.589 62.300 0.041 0.000 1.015 63 V CB -0.698 31.126 31.823 0.001 0.000 0.638 63 V HN 0.372 nan 8.190 nan 0.000 0.444 64 R N -0.056 120.480 120.500 0.061 0.000 2.119 64 R HA -0.252 4.088 4.340 0.001 0.000 0.246 64 R C 2.221 178.563 176.300 0.071 0.000 1.146 64 R CA 1.987 58.122 56.100 0.058 0.000 0.962 64 R CB -0.458 29.862 30.300 0.033 0.000 0.863 64 R HN 0.534 nan 8.270 nan 0.000 0.442 65 A N -0.145 122.717 122.820 0.070 0.000 1.873 65 A HA -0.206 4.115 4.320 0.001 0.000 0.215 65 A C 1.992 179.614 177.584 0.062 0.000 1.186 65 A CA 1.286 53.353 52.037 0.050 0.000 0.616 65 A CB -0.921 18.103 19.000 0.039 0.000 0.823 65 A HN 0.602 nan 8.150 nan 0.000 0.442 66 Y N 0.892 121.176 120.300 -0.026 0.000 2.097 66 Y HA -0.173 4.377 4.550 0.001 0.000 0.282 66 Y C 2.592 178.464 175.900 -0.048 0.000 1.152 66 Y CA 1.500 59.571 58.100 -0.048 0.000 1.136 66 Y CB -0.714 37.746 38.460 -0.001 0.000 0.975 66 Y HN 0.296 nan 8.280 nan 0.000 0.498 67 A N -0.760 122.272 122.820 0.355 0.000 2.139 67 A HA -0.231 4.090 4.320 0.001 0.000 0.221 67 A C 2.114 179.798 177.584 0.168 0.000 1.159 67 A CA 2.191 54.435 52.037 0.345 0.000 0.662 67 A CB -1.287 17.835 19.000 0.203 0.000 0.796 67 A HN 0.595 nan 8.150 nan 0.000 0.463 68 T N 0.552 115.121 114.554 0.025 0.000 2.867 68 T HA -0.167 4.184 4.350 0.001 0.000 0.268 68 T C 2.012 176.651 174.700 -0.101 0.000 1.057 68 T CA 1.494 63.580 62.100 -0.025 0.000 1.136 68 T CB -0.303 68.544 68.868 -0.036 0.000 0.874 68 T HN 0.923 nan 8.240 nan 0.000 0.466 69 Q N 0.429 120.061 119.800 -0.280 0.000 2.170 69 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 69 Q C 0.044 175.873 176.000 -0.285 0.000 0.976 69 Q CA 0.828 56.410 55.803 -0.368 0.000 0.858 69 Q CB -0.744 27.613 28.738 -0.635 0.000 0.907 69 Q HN 0.392 nan 8.270 nan 0.000 0.433 70 F N 2.675 122.560 119.950 -0.108 0.000 2.502 70 F HA 0.194 4.722 4.527 0.001 0.000 0.371 70 F C 0.239 176.018 175.800 -0.034 0.000 1.083 70 F CA -0.081 57.886 58.000 -0.055 0.000 1.174 70 F CB 0.787 39.765 39.000 -0.037 0.000 1.096 70 F HN -0.157 nan 8.300 nan 0.000 0.545 71 T N 4.019 118.670 114.554 0.161 0.000 2.837 71 T HA 0.680 5.031 4.350 0.001 0.000 0.285 71 T C -0.199 174.552 174.700 0.085 0.000 0.984 71 T CA -0.585 61.566 62.100 0.085 0.000 1.049 71 T CB 1.425 70.319 68.868 0.043 0.000 0.947 71 T HN 0.274 nan 8.240 nan 0.000 0.472 72 V N 1.644 121.590 119.914 0.053 0.000 3.078 72 V HA 0.498 4.618 4.120 0.001 0.000 0.311 72 V C 0.088 176.191 176.094 0.014 0.000 1.138 72 V CA -1.064 61.255 62.300 0.032 0.000 1.007 72 V CB 2.415 34.254 31.823 0.026 0.000 1.045 72 V HN 0.858 nan 8.190 nan 0.000 0.432 73 T N 2.209 116.764 114.554 0.002 0.000 2.762 73 T HA 0.220 4.570 4.350 0.001 0.000 0.303 73 T C -0.265 174.433 174.700 -0.002 0.000 0.977 73 T CA 0.063 62.161 62.100 -0.004 0.000 0.961 73 T CB 0.157 69.016 68.868 -0.014 0.000 0.944 73 T HN 0.890 nan 8.240 nan 0.000 0.481 74 D N 2.857 123.258 120.400 0.001 0.000 2.478 74 D HA -0.025 4.616 4.640 0.001 0.000 0.234 74 D C 1.350 177.651 176.300 0.001 0.000 1.154 74 D CA 0.338 54.339 54.000 0.001 0.000 0.874 74 D CB 0.849 41.650 40.800 0.001 0.000 1.198 74 D HN 0.542 nan 8.370 nan 0.000 0.455 75 E N 2.028 122.229 120.200 0.002 0.000 2.013 75 E HA -0.269 4.081 4.350 0.001 0.000 0.202 75 E C 1.530 178.132 176.600 0.004 0.000 1.018 75 E CA 1.572 57.975 56.400 0.005 0.000 0.834 75 E CB -0.056 29.648 29.700 0.007 0.000 0.770 75 E HN 0.565 nan 8.360 nan 0.000 0.459 76 E N 0.247 120.449 120.200 0.003 0.000 2.014 76 E HA -0.063 4.288 4.350 0.001 0.000 0.190 76 E C 2.236 178.836 176.600 0.001 0.000 0.980 76 E CA 1.320 57.721 56.400 0.003 0.000 0.807 76 E CB -0.562 29.140 29.700 0.003 0.000 0.770 76 E HN 0.088 nan 8.360 nan 0.000 0.451 77 T N -0.566 113.989 114.554 0.001 0.000 2.602 77 T HA -0.279 4.071 4.350 0.001 0.000 0.264 77 T C 1.612 176.312 174.700 -0.000 0.000 1.085 77 T CA 2.259 64.359 62.100 0.000 0.000 1.164 77 T CB -0.841 68.027 68.868 0.000 0.000 0.860 77 T HN 0.535 nan 8.240 nan 0.000 0.442 78 G N 0.817 109.616 108.800 -0.001 0.000 2.176 78 G HA2 -0.183 3.777 3.960 0.001 0.000 0.232 78 G HA3 -0.183 3.777 3.960 0.001 0.000 0.232 78 G C -0.167 174.731 174.900 -0.003 0.000 0.986 78 G CA 0.278 45.376 45.100 -0.002 0.000 0.643 78 G HN 0.587 nan 8.290 nan 0.000 0.522 79 E N 0.258 120.457 120.200 -0.001 0.000 2.249 79 E HA 0.540 4.891 4.350 0.001 0.000 0.263 79 E C -1.097 175.503 176.600 0.000 0.000 0.950 79 E CA -0.987 55.413 56.400 -0.001 0.000 0.827 79 E CB 1.074 30.773 29.700 -0.001 0.000 1.220 79 E HN 0.192 nan 8.360 nan 0.000 0.411 80 D N 0.803 121.204 120.400 0.001 0.000 2.283 80 D HA 0.336 4.976 4.640 0.001 0.000 0.248 80 D C -0.288 176.015 176.300 0.005 0.000 1.072 80 D CA -0.138 53.864 54.000 0.005 0.000 0.929 80 D CB 0.754 41.556 40.800 0.005 0.000 1.182 80 D HN 0.334 nan 8.370 nan 0.000 0.433 81 R N -0.366 120.140 120.500 0.010 0.000 2.692 81 R HA 0.455 4.796 4.340 0.001 0.000 0.269 81 R C -0.815 175.496 176.300 0.018 0.000 1.030 81 R CA -0.943 55.163 56.100 0.010 0.000 0.882 81 R CB 1.146 31.451 30.300 0.008 0.000 1.250 81 R HN 0.205 nan 8.270 nan 0.000 0.465 82 E N 0.487 120.696 120.200 0.016 0.000 2.447 82 E HA 0.148 4.499 4.350 0.001 0.000 0.259 82 E C 0.293 176.918 176.600 0.042 0.000 1.196 82 E CA 0.438 56.853 56.400 0.024 0.000 0.995 82 E CB 0.350 30.056 29.700 0.011 0.000 0.974 82 E HN 0.640 nan 8.360 nan 0.000 0.465 83 G N 0.844 109.690 108.800 0.076 0.000 2.395 83 G HA2 0.272 4.233 3.960 0.001 0.000 0.283 83 G HA3 0.272 4.233 3.960 0.001 0.000 0.283 83 G C -0.642 174.297 174.900 0.065 0.000 1.178 83 G CA -0.525 44.629 45.100 0.090 0.000 0.837 83 G HN 0.233 nan 8.290 nan 0.000 0.518 84 K N 2.309 122.727 120.400 0.030 0.000 2.166 84 K HA 0.283 4.604 4.320 0.001 0.000 0.245 84 K C -1.985 174.616 176.600 0.002 0.000 0.967 84 K CA -1.742 54.555 56.287 0.017 0.000 0.863 84 K CB 2.603 35.103 32.500 -0.000 0.000 1.107 84 K HN 0.064 nan 8.250 nan 0.000 0.436 85 P HA -0.136 nan 4.420 nan 0.000 0.226 85 P C 0.720 177.992 177.300 -0.047 0.000 1.146 85 P CA 1.175 64.269 63.100 -0.009 0.000 0.773 85 P CB 0.037 31.741 31.700 0.007 0.000 0.772 86 T N -5.508 109.012 114.554 -0.057 0.000 3.169 86 T HA 0.081 4.432 4.350 0.001 0.000 0.250 86 T C 0.410 175.009 174.700 -0.168 0.000 1.111 86 T CA -0.130 61.914 62.100 -0.094 0.000 1.010 86 T CB -0.406 68.423 68.868 -0.064 0.000 0.984 86 T HN -0.073 nan 8.240 nan 0.000 0.537 87 D N 1.219 121.525 120.400 -0.158 0.000 2.228 87 D HA 0.319 4.959 4.640 0.001 0.000 0.247 87 D C -0.121 176.041 176.300 -0.230 0.000 0.995 87 D CA -0.477 53.408 54.000 -0.192 0.000 0.903 87 D CB 1.067 41.804 40.800 -0.105 0.000 1.205 87 D HN 0.274 nan 8.370 nan 0.000 0.459 88 H N 0.496 119.536 119.070 -0.050 0.000 2.505 88 H HA 0.196 4.752 4.556 0.001 0.000 0.355 88 H C 0.417 175.691 175.328 -0.091 0.000 1.179 88 H CA -0.233 55.812 56.048 -0.005 0.000 1.343 88 H CB 0.407 30.181 29.762 0.021 0.000 1.501 88 H HN 0.203 nan 8.280 nan 0.000 0.569 89 F N 2.236 122.137 119.950 -0.082 0.000 2.587 89 F HA 0.036 4.563 4.527 0.001 0.000 0.327 89 F C -1.319 174.374 175.800 -0.178 0.000 1.232 89 F CA -0.950 56.855 58.000 -0.325 0.000 1.353 89 F CB -0.406 38.538 39.000 -0.093 0.000 1.156 89 F HN 0.389 nan 8.300 nan 0.000 0.599 90 P HA 0.128 nan 4.420 nan 0.000 0.278 90 P C -0.820 176.609 177.300 0.216 0.000 1.266 90 P CA -0.301 62.889 63.100 0.150 0.000 0.807 90 P CB 0.551 32.332 31.700 0.135 0.000 1.094 91 H N -1.147 117.929 119.070 0.010 0.000 2.801 91 H HA 0.116 4.673 4.556 0.001 0.000 0.377 91 H C 0.656 176.010 175.328 0.043 0.000 1.304 91 H CA 0.485 56.526 56.048 -0.011 0.000 1.451 91 H CB -0.312 29.433 29.762 -0.027 0.000 1.474 91 H HN 0.283 nan 8.280 nan 0.000 0.620 92 S N 0.373 116.162 115.700 0.148 0.000 2.552 92 S HA 0.136 4.606 4.470 0.001 0.000 0.289 92 S C 1.269 175.928 174.600 0.097 0.000 1.304 92 S CA -0.025 58.252 58.200 0.128 0.000 1.063 92 S CB 0.707 63.975 63.200 0.113 0.000 0.848 92 S HN 0.759 nan 8.310 nan 0.000 0.499 93 A N 3.447 126.306 122.820 0.065 0.000 1.855 93 A HA 0.004 4.324 4.320 0.001 0.000 0.215 93 A C 0.968 178.554 177.584 0.004 0.000 1.191 93 A CA 0.854 52.911 52.037 0.034 0.000 0.613 93 A CB -0.329 18.681 19.000 0.016 0.000 0.829 93 A HN 0.607 nan 8.150 nan 0.000 0.442 94 L N 1.205 122.406 121.223 -0.036 0.000 2.342 94 L HA 0.192 4.533 4.340 0.001 0.000 0.285 94 L C 0.963 177.822 176.870 -0.019 0.000 1.095 94 L CA -0.147 54.663 54.840 -0.050 0.000 0.843 94 L CB -0.138 41.852 42.059 -0.115 0.000 1.201 94 L HN 0.341 nan 8.230 nan 0.000 0.445 95 E N 2.865 123.067 120.200 0.003 0.000 2.200 95 E HA -0.298 4.053 4.350 0.001 0.000 0.211 95 E C 0.798 177.417 176.600 0.032 0.000 1.048 95 E CA 2.055 58.469 56.400 0.023 0.000 0.851 95 E CB -0.301 29.413 29.700 0.023 0.000 0.747 95 E HN 0.887 nan 8.360 nan 0.000 0.462 96 N N -0.243 118.470 118.700 0.021 0.000 2.235 96 N HA 0.159 4.900 4.740 0.001 0.000 0.209 96 N C -0.240 175.296 175.510 0.043 0.000 1.122 96 N CA 0.120 53.193 53.050 0.038 0.000 0.845 96 N CB 0.481 38.989 38.487 0.035 0.000 1.004 96 N HN -0.054 nan 8.380 nan 0.000 0.499 97 A N 2.408 125.242 122.820 0.024 0.000 2.320 97 A HA 0.468 4.789 4.320 0.001 0.000 0.287 97 A C -2.174 175.533 177.584 0.206 0.000 1.181 97 A CA -1.321 50.751 52.037 0.058 0.000 0.831 97 A CB 0.492 19.333 19.000 -0.265 0.000 1.102 97 A HN 0.175 nan 8.150 nan 0.000 0.513 98 P HA 0.137 nan 4.420 nan 0.000 0.274 98 P C -0.716 176.674 177.300 0.150 0.000 1.237 98 P CA -0.207 62.986 63.100 0.155 0.000 0.793 98 P CB 0.684 32.436 31.700 0.087 0.000 0.977 99 D N 0.506 120.935 120.400 0.048 0.000 2.390 99 D HA 0.084 4.724 4.640 0.001 0.000 0.249 99 D C 0.947 177.201 176.300 -0.077 0.000 1.144 99 D CA -0.128 53.862 54.000 -0.017 0.000 0.880 99 D CB 0.171 40.915 40.800 -0.093 0.000 1.182 99 D HN 0.216 nan 8.370 nan 0.000 0.451 100 L N 2.766 123.911 121.223 -0.130 0.000 2.611 100 L HA 0.048 4.388 4.340 0.001 0.000 0.229 100 L C 1.969 178.692 176.870 -0.245 0.000 1.137 100 L CA -0.143 54.573 54.840 -0.207 0.000 0.901 100 L CB -0.199 41.710 42.059 -0.249 0.000 1.098 100 L HN 0.406 nan 8.230 nan 0.000 0.456 101 S N 0.932 116.509 115.700 -0.206 0.000 2.365 101 S HA -0.144 4.326 4.470 0.001 0.000 0.225 101 S C 1.668 176.152 174.600 -0.194 0.000 1.039 101 S CA 1.559 59.637 58.200 -0.202 0.000 1.033 101 S CB -0.066 63.128 63.200 -0.010 0.000 0.887 101 S HN 0.420 nan 8.310 nan 0.000 0.447 102 L N -0.233 120.920 121.223 -0.117 0.000 2.766 102 L HA 0.286 4.627 4.340 0.001 0.000 0.242 102 L C 1.661 178.463 176.870 -0.114 0.000 1.136 102 L CA -0.215 54.546 54.840 -0.132 0.000 0.933 102 L CB -0.122 41.873 42.059 -0.107 0.000 1.241 102 L HN 0.197 nan 8.230 nan 0.000 0.522 103 M N 1.392 120.928 119.600 -0.106 0.000 2.226 103 M HA -0.269 4.211 4.480 0.001 0.000 0.257 103 M C 2.262 178.536 176.300 -0.043 0.000 1.070 103 M CA 2.448 57.711 55.300 -0.062 0.000 1.087 103 M CB -0.505 32.056 32.600 -0.066 0.000 1.278 103 M HN 0.268 nan 8.290 nan 0.000 0.426 104 A N -1.440 121.338 122.820 -0.069 0.000 2.285 104 A HA -0.190 4.131 4.320 0.001 0.000 0.214 104 A C 2.045 179.593 177.584 -0.060 0.000 1.188 104 A CA 1.785 53.792 52.037 -0.049 0.000 0.707 104 A CB -0.715 18.223 19.000 -0.104 0.000 0.771 104 A HN 0.639 nan 8.150 nan 0.000 0.488 105 K N -2.467 117.889 120.400 -0.074 0.000 2.504 105 K HA 0.271 4.592 4.320 0.001 0.000 0.203 105 K C 1.920 178.484 176.600 -0.061 0.000 1.350 105 K CA 0.634 56.876 56.287 -0.076 0.000 0.953 105 K CB 0.273 32.708 32.500 -0.108 0.000 1.243 105 K HN 0.311 nan 8.250 nan 0.000 0.534 106 A N 1.770 124.554 122.820 -0.059 0.000 2.125 106 A HA -0.049 4.272 4.320 0.001 0.000 0.219 106 A C 0.756 178.307 177.584 -0.056 0.000 1.156 106 A CA 1.040 53.047 52.037 -0.050 0.000 0.671 106 A CB -0.025 18.952 19.000 -0.038 0.000 0.794 106 A HN 0.022 nan 8.150 nan 0.000 0.459 107 R N -1.341 119.121 120.500 -0.064 0.000 2.803 107 R HA 0.729 5.069 4.340 0.001 0.000 0.276 107 R C -0.802 175.439 176.300 -0.098 0.000 0.978 107 R CA -0.038 55.983 56.100 -0.130 0.000 0.939 107 R CB 1.496 31.648 30.300 -0.246 0.000 1.179 107 R HN 0.168 nan 8.270 nan 0.000 0.472 108 A N -0.041 122.710 122.820 -0.116 0.000 2.350 108 A HA 0.676 4.996 4.320 0.001 0.000 0.324 108 A C 0.585 178.008 177.584 -0.268 0.000 1.118 108 A CA -0.198 51.781 52.037 -0.097 0.000 0.783 108 A CB 1.647 20.677 19.000 0.051 0.000 1.236 108 A HN 0.748 nan 8.150 nan 0.000 0.457 109 G N 0.098 108.636 108.800 -0.437 0.000 2.759 109 G HA2 0.400 4.361 3.960 0.001 0.000 0.208 109 G HA3 0.400 4.361 3.960 0.001 0.000 0.208 109 G C -0.333 173.989 174.900 -0.963 0.000 1.076 109 G CA 0.067 44.786 45.100 -0.635 0.000 0.789 109 G HN 0.422 nan 8.290 nan 0.000 0.546 110 F N 2.684 122.375 119.950 -0.432 0.000 2.388 110 F HA 0.569 5.097 4.527 0.001 0.000 0.358 110 F C 0.123 175.689 175.800 -0.390 0.000 1.122 110 F CA -1.203 56.606 58.000 -0.319 0.000 1.056 110 F CB 1.112 40.043 39.000 -0.116 0.000 1.155 110 F HN 0.009 nan 8.300 nan 0.000 0.461 111 H N 0.802 119.969 119.070 0.162 0.000 2.731 111 H HA 0.690 5.247 4.556 0.001 0.000 0.368 111 H C 0.650 176.035 175.328 0.094 0.000 1.168 111 H CA -0.517 55.589 56.048 0.097 0.000 1.181 111 H CB 1.592 31.382 29.762 0.047 0.000 1.743 111 H HN 0.758 nan 8.280 nan 0.000 0.547 112 G N 1.311 110.233 108.800 0.203 0.000 2.569 112 G HA2 -0.217 3.744 3.960 0.001 0.000 0.259 112 G HA3 -0.217 3.744 3.960 0.001 0.000 0.259 112 G C -2.542 172.422 174.900 0.107 0.000 1.263 112 G CA -0.495 44.682 45.100 0.127 0.000 0.928 112 G HN 0.589 nan 8.290 nan 0.000 0.572 113 P HA 0.335 nan 4.420 nan 0.000 0.278 113 P C 0.750 178.080 177.300 0.050 0.000 1.238 113 P CA 0.892 64.029 63.100 0.061 0.000 0.794 113 P CB 1.279 33.002 31.700 0.038 0.000 0.955 114 M N 1.240 120.866 119.600 0.044 0.000 2.908 114 M HA -0.242 4.238 4.480 0.001 0.000 0.191 114 M C 0.614 176.934 176.300 0.033 0.000 0.619 114 M CA 1.449 56.769 55.300 0.032 0.000 0.709 114 M CB -2.097 30.518 32.600 0.025 0.000 2.554 114 M HN 0.803 nan 8.290 nan 0.000 0.356 115 G N -0.561 108.265 108.800 0.044 0.000 2.160 115 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 115 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 115 G C 0.133 175.058 174.900 0.042 0.000 1.022 115 G CA 0.730 45.854 45.100 0.040 0.000 0.741 115 G HN 0.644 nan 8.290 nan 0.000 0.508 116 T N -0.240 114.344 114.554 0.050 0.000 3.086 116 T HA 0.409 4.760 4.350 0.001 0.000 0.250 116 T C 2.156 176.894 174.700 0.063 0.000 1.074 116 T CA 1.063 63.192 62.100 0.049 0.000 0.988 116 T CB 0.262 69.158 68.868 0.046 0.000 0.988 116 T HN 1.906 nan 8.240 nan 0.000 0.530 117 G N 2.095 110.943 108.800 0.079 0.000 2.244 117 G HA2 -0.320 3.640 3.960 0.001 0.000 0.274 117 G HA3 -0.320 3.640 3.960 0.001 0.000 0.274 117 G C 0.918 175.880 174.900 0.104 0.000 1.002 117 G CA 0.638 45.793 45.100 0.092 0.000 0.740 117 G HN 0.619 nan 8.290 nan 0.000 0.516 118 I N 0.414 121.054 120.570 0.116 0.000 2.676 118 I HA -0.092 4.079 4.170 0.001 0.000 0.259 118 I C 2.621 178.877 176.117 0.230 0.000 1.194 118 I CA 1.395 62.803 61.300 0.179 0.000 1.473 118 I CB -0.196 37.890 38.000 0.143 0.000 1.096 118 I HN 0.366 nan 8.210 nan 0.000 0.443 119 S N 0.489 116.277 115.700 0.146 0.000 2.387 119 S HA -0.155 4.316 4.470 0.001 0.000 0.226 119 S C 1.977 176.643 174.600 0.109 0.000 1.026 119 S CA 1.139 59.408 58.200 0.115 0.000 0.972 119 S CB 0.005 63.273 63.200 0.114 0.000 0.814 119 S HN 0.447 nan 8.310 nan 0.000 0.477 120 Q N 0.123 120.000 119.800 0.128 0.000 2.079 120 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 120 Q C 2.132 178.158 176.000 0.043 0.000 0.974 120 Q CA 1.215 57.079 55.803 0.102 0.000 0.840 120 Q CB -0.382 28.415 28.738 0.099 0.000 0.898 120 Q HN 0.442 nan 8.270 nan 0.000 0.430 121 L N -0.174 121.080 121.223 0.052 0.000 2.197 121 L HA -0.198 4.143 4.340 0.001 0.000 0.215 121 L C 1.271 177.954 176.870 -0.312 0.000 1.095 121 L CA 1.836 56.613 54.840 -0.105 0.000 0.764 121 L CB -0.163 41.852 42.059 -0.073 0.000 0.897 121 L HN 0.128 nan 8.230 nan 0.000 0.436 122 F N -2.424 117.474 119.950 -0.087 0.000 2.727 122 F HA 0.198 4.725 4.527 0.001 0.000 0.302 122 F C 1.954 177.646 175.800 -0.180 0.000 1.107 122 F CA -0.022 57.911 58.000 -0.112 0.000 1.277 122 F CB -0.117 38.821 39.000 -0.104 0.000 1.079 122 F HN 0.040 nan 8.300 nan 0.000 0.594 123 N N -0.309 118.325 118.700 -0.111 0.000 2.197 123 N HA 0.285 5.026 4.740 0.001 0.000 0.201 123 N C 1.005 176.388 175.510 -0.212 0.000 1.148 123 N CA 0.997 53.806 53.050 -0.403 0.000 0.883 123 N CB 1.175 38.959 38.487 -1.172 0.000 1.012 123 N HN 0.304 nan 8.380 nan 0.000 0.507 124 G N 1.475 110.252 108.800 -0.038 0.000 2.627 124 G HA2 -0.215 3.745 3.960 0.001 0.000 0.214 124 G HA3 -0.215 3.745 3.960 0.001 0.000 0.214 124 G C 0.277 175.297 174.900 0.200 0.000 1.331 124 G CA -0.413 44.733 45.100 0.076 0.000 0.891 124 G HN 0.025 nan 8.290 nan 0.000 0.539 125 I N 1.806 122.482 120.570 0.177 0.000 3.419 125 I HA 0.182 4.353 4.170 0.001 0.000 0.286 125 I C 2.568 178.781 176.117 0.160 0.000 1.268 125 I CA 1.889 63.277 61.300 0.147 0.000 1.414 125 I CB -1.276 36.758 38.000 0.057 0.000 1.074 125 I HN 2.206 nan 8.210 nan 0.000 0.457 126 G N 1.321 110.291 108.800 0.283 0.000 2.187 126 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 126 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 126 G C 1.283 176.229 174.900 0.076 0.000 1.000 126 G CA 0.561 45.756 45.100 0.159 0.000 0.718 126 G HN 0.472 nan 8.290 nan 0.000 0.519 127 G N 1.328 110.187 108.800 0.099 0.000 2.459 127 G HA2 -0.073 3.887 3.960 0.001 0.000 0.217 127 G HA3 -0.073 3.887 3.960 0.001 0.000 0.217 127 G C 0.447 175.461 174.900 0.190 0.000 1.183 127 G CA 1.793 46.963 45.100 0.116 0.000 0.776 127 G HN 0.572 nan 8.290 nan 0.000 0.552 128 P HA -0.116 nan 4.420 nan 0.000 0.215 128 P C 1.231 178.758 177.300 0.379 0.000 1.157 128 P CA 1.719 64.931 63.100 0.187 0.000 0.874 128 P CB -0.043 31.680 31.700 0.038 0.000 0.790 129 E N -0.744 119.729 120.200 0.454 0.000 2.038 129 E HA -0.228 4.123 4.350 0.001 0.000 0.195 129 E C 2.244 179.003 176.600 0.265 0.000 1.000 129 E CA 1.239 57.865 56.400 0.376 0.000 0.803 129 E CB -1.333 28.488 29.700 0.202 0.000 0.750 129 E HN 0.276 nan 8.360 nan 0.000 0.448 130 Y N 1.408 121.746 120.300 0.062 0.000 2.081 130 Y HA -0.295 4.256 4.550 0.001 0.000 0.280 130 Y C 1.903 177.858 175.900 0.091 0.000 1.163 130 Y CA 1.782 59.899 58.100 0.029 0.000 1.135 130 Y CB -0.410 38.043 38.460 -0.011 0.000 0.970 130 Y HN -0.008 nan 8.280 nan 0.000 0.498 131 I N -0.832 119.743 120.570 0.009 0.000 2.118 131 I HA -0.392 3.778 4.170 0.001 0.000 0.241 131 I C 2.338 178.431 176.117 -0.040 0.000 1.070 131 I CA 2.100 63.352 61.300 -0.081 0.000 1.327 131 I CB -0.929 37.121 38.000 0.083 0.000 1.034 131 I HN 0.357 nan 8.210 nan 0.000 0.405 132 Y N 2.117 122.431 120.300 0.024 0.000 2.014 132 Y HA -0.365 4.185 4.550 0.001 0.000 0.272 132 Y C 2.890 178.769 175.900 -0.036 0.000 1.164 132 Y CA 2.160 60.293 58.100 0.055 0.000 1.114 132 Y CB -0.658 37.884 38.460 0.137 0.000 0.961 132 Y HN 0.077 nan 8.280 nan 0.000 0.489 133 S N -0.167 115.518 115.700 -0.026 0.000 2.368 133 S HA -0.279 4.192 4.470 0.001 0.000 0.226 133 S C 2.113 176.555 174.600 -0.263 0.000 1.044 133 S CA 1.975 60.089 58.200 -0.143 0.000 1.062 133 S CB -1.079 62.099 63.200 -0.036 0.000 0.931 133 S HN 0.391 nan 8.310 nan 0.000 0.440 134 V N 2.209 121.906 119.914 -0.362 0.000 2.324 134 V HA -0.213 3.908 4.120 0.001 0.000 0.250 134 V C 2.200 178.240 176.094 -0.088 0.000 1.060 134 V CA 1.719 63.819 62.300 -0.334 0.000 1.042 134 V CB -0.913 30.641 31.823 -0.449 0.000 0.650 134 V HN 0.408 nan 8.190 nan 0.000 0.450 135 L N -0.412 120.757 121.223 -0.090 0.000 2.056 135 L HA -0.151 4.190 4.340 0.001 0.000 0.207 135 L C 2.654 179.521 176.870 -0.006 0.000 1.078 135 L CA 1.996 56.834 54.840 -0.002 0.000 0.749 135 L CB -1.038 40.967 42.059 -0.090 0.000 0.901 135 L HN 0.333 nan 8.230 nan 0.000 0.433 136 T N -0.294 114.120 114.554 -0.233 0.000 2.777 136 T HA -0.109 4.241 4.350 0.001 0.000 0.266 136 T C 1.705 176.361 174.700 -0.074 0.000 1.040 136 T CA 1.244 63.208 62.100 -0.226 0.000 1.141 136 T CB -0.566 68.031 68.868 -0.452 0.000 0.868 136 T HN 0.539 nan 8.240 nan 0.000 0.444 137 G N 0.610 109.333 108.800 -0.128 0.000 2.687 137 G HA2 -0.030 3.931 3.960 0.001 0.000 0.209 137 G HA3 -0.030 3.931 3.960 0.001 0.000 0.209 137 G C -0.017 174.700 174.900 -0.305 0.000 1.146 137 G CA -0.126 44.849 45.100 -0.208 0.000 0.787 137 G HN 0.396 nan 8.290 nan 0.000 0.532 138 F N 2.331 122.199 119.950 -0.135 0.000 2.375 138 F HA 0.321 4.849 4.527 0.001 0.000 0.362 138 F C -1.355 174.429 175.800 -0.028 0.000 1.129 138 F CA -2.561 55.382 58.000 -0.094 0.000 1.154 138 F CB 1.255 40.199 39.000 -0.094 0.000 1.205 138 F HN -0.037 nan 8.300 nan 0.000 0.513 139 P HA 0.222 nan 4.420 nan 0.000 0.282 139 P C -0.025 177.375 177.300 0.167 0.000 1.259 139 P CA -0.417 62.763 63.100 0.132 0.000 0.826 139 P CB 1.587 33.379 31.700 0.153 0.000 1.064 140 E N 0.618 120.898 120.200 0.133 0.000 2.047 140 E HA -0.120 4.230 4.350 0.001 0.000 0.191 140 E C 0.407 177.090 176.600 0.139 0.000 0.987 140 E CA 1.073 57.549 56.400 0.127 0.000 0.799 140 E CB 0.130 29.886 29.700 0.092 0.000 0.752 140 E HN 0.649 nan 8.360 nan 0.000 0.449 141 E N 1.904 122.180 120.200 0.126 0.000 2.158 141 E HA 0.363 4.714 4.350 0.001 0.000 0.271 141 E C -2.632 174.048 176.600 0.134 0.000 0.911 141 E CA -2.556 53.916 56.400 0.120 0.000 0.767 141 E CB 1.210 30.961 29.700 0.084 0.000 1.120 141 E HN -0.219 nan 8.360 nan 0.000 0.405 142 P HA 0.048 nan 4.420 nan 0.000 0.268 142 P C -2.333 174.981 177.300 0.023 0.000 1.208 142 P CA -0.762 62.430 63.100 0.153 0.000 0.777 142 P CB -0.102 31.741 31.700 0.239 0.000 0.875 143 P HA -0.002 nan 4.420 nan 0.000 0.271 143 P C 0.459 177.735 177.300 -0.039 0.000 1.216 143 P CA -0.036 62.971 63.100 -0.155 0.000 0.771 143 P CB 0.831 32.306 31.700 -0.375 0.000 0.864 144 K N 2.306 122.698 120.400 -0.014 0.000 2.059 144 K HA -0.190 4.131 4.320 0.001 0.000 0.212 144 K C 2.002 178.610 176.600 0.014 0.000 1.050 144 K CA 2.098 58.391 56.287 0.010 0.000 0.927 144 K CB -1.815 30.690 32.500 0.008 0.000 0.714 144 K HN 0.724 nan 8.250 nan 0.000 0.447 145 c N 0.396 118.993 118.600 -0.005 0.000 2.397 145 c HA 0.002 4.573 4.570 0.001 0.000 0.286 145 c C 1.787 175.868 174.090 -0.015 0.000 1.308 145 c CA 0.474 56.794 56.329 -0.015 0.000 1.805 145 c CB -1.282 41.209 42.510 -0.031 0.000 1.952 145 c HN 0.355 nan 8.230 nan 0.000 0.518 146 A N -0.043 122.787 122.820 0.016 0.000 3.113 146 A HA 0.497 4.817 4.320 0.001 0.000 0.307 146 A C 1.257 178.901 177.584 0.100 0.000 1.025 146 A CA 0.219 52.278 52.037 0.037 0.000 1.012 146 A CB -0.282 18.650 19.000 -0.113 0.000 1.085 146 A HN 0.512 nan 8.150 nan 0.000 0.519 147 E N 0.307 120.576 120.200 0.115 0.000 2.338 147 E HA 0.005 4.356 4.350 0.001 0.000 0.197 147 E C 1.255 177.860 176.600 0.008 0.000 1.007 147 E CA 1.586 58.023 56.400 0.062 0.000 0.849 147 E CB 0.064 29.791 29.700 0.046 0.000 0.774 147 E HN 0.532 nan 8.360 nan 0.000 0.506 148 G N -1.612 107.157 108.800 -0.050 0.000 4.530 148 G HA2 0.047 4.008 3.960 0.001 0.000 0.284 148 G HA3 0.047 4.008 3.960 0.001 0.000 0.284 148 G C -0.023 174.593 174.900 -0.474 0.000 1.008 148 G CA -0.343 44.610 45.100 -0.245 0.000 0.770 148 G HN 0.243 nan 8.290 nan 0.000 0.424 149 H N 0.349 119.344 119.070 -0.125 0.000 2.923 149 H HA 0.171 4.728 4.556 0.001 0.000 0.268 149 H C -0.114 175.045 175.328 -0.281 0.000 1.148 149 H CA -0.364 55.573 56.048 -0.184 0.000 1.146 149 H CB 1.182 30.821 29.762 -0.206 0.000 1.607 149 H HN 0.403 nan 8.280 nan 0.000 0.566 150 E N 3.520 123.618 120.200 -0.171 0.000 2.603 150 E HA 0.026 4.376 4.350 0.001 0.000 0.242 150 E C -2.163 174.293 176.600 -0.240 0.000 1.083 150 E CA -1.188 55.044 56.400 -0.280 0.000 0.950 150 E CB 0.161 29.838 29.700 -0.038 0.000 0.952 150 E HN 0.217 nan 8.360 nan 0.000 0.498 151 P HA -0.147 nan 4.420 nan 0.000 0.266 151 P C -0.286 176.977 177.300 -0.063 0.000 1.186 151 P CA 0.319 63.272 63.100 -0.245 0.000 0.767 151 P CB 0.465 31.907 31.700 -0.431 0.000 0.820 152 D N 1.666 122.063 120.400 -0.005 0.000 2.348 152 D HA 0.236 4.876 4.640 0.001 0.000 0.253 152 D C 1.133 177.578 176.300 0.241 0.000 1.161 152 D CA 0.812 54.855 54.000 0.071 0.000 0.876 152 D CB 0.331 41.158 40.800 0.045 0.000 1.160 152 D HN 0.657 nan 8.370 nan 0.000 0.459 153 G N 2.896 111.795 108.800 0.165 0.000 2.213 153 G HA2 -0.234 3.727 3.960 0.001 0.000 0.226 153 G HA3 -0.234 3.727 3.960 0.001 0.000 0.226 153 G C -0.064 174.885 174.900 0.082 0.000 0.992 153 G CA -0.079 45.123 45.100 0.170 0.000 0.632 153 G HN 0.464 nan 8.290 nan 0.000 0.511 154 F N -0.263 119.630 119.950 -0.095 0.000 2.572 154 F HA 0.891 5.419 4.527 0.001 0.000 0.342 154 F C -0.009 175.739 175.800 -0.088 0.000 1.064 154 F CA -1.801 56.286 58.000 0.146 0.000 1.008 154 F CB 1.147 40.379 39.000 0.386 0.000 1.303 154 F HN 0.007 nan 8.300 nan 0.000 0.492 155 Y N -0.664 120.004 120.300 0.613 0.000 2.433 155 Y HA 0.306 4.857 4.550 0.001 0.000 0.337 155 Y C -0.824 175.000 175.900 -0.126 0.000 1.026 155 Y CA -1.575 56.761 58.100 0.393 0.000 1.037 155 Y CB 0.563 39.229 38.460 0.343 0.000 1.245 155 Y HN 0.472 nan 8.280 nan 0.000 0.443 156 Y N 3.793 123.806 120.300 -0.479 0.000 2.597 156 Y HA 0.216 4.766 4.550 0.001 0.000 0.336 156 Y C -0.172 175.358 175.900 -0.617 0.000 1.216 156 Y CA 0.237 57.612 58.100 -1.208 0.000 1.463 156 Y CB 0.515 38.398 38.460 -0.961 0.000 1.303 156 Y HN 0.726 nan 8.280 nan 0.000 0.576 157 N N 5.457 123.272 118.700 -1.476 0.000 2.371 157 N HA 0.206 4.946 4.740 0.001 0.000 0.291 157 N C 0.210 175.001 175.510 -1.199 0.000 1.053 157 N CA -0.544 51.795 53.050 -1.186 0.000 0.870 157 N CB 1.329 39.280 38.487 -0.893 0.000 1.503 157 N HN 0.821 nan 8.380 nan 0.000 0.485 158 R N 1.717 121.711 120.500 -0.843 0.000 2.152 158 R HA -0.065 4.275 4.340 0.001 0.000 0.232 158 R C 1.222 177.387 176.300 -0.225 0.000 1.117 158 R CA 1.565 57.399 56.100 -0.444 0.000 0.981 158 R CB 0.080 30.265 30.300 -0.191 0.000 0.870 158 R HN 0.594 nan 8.270 nan 0.000 0.451 159 A N 0.173 122.867 122.820 -0.210 0.000 2.055 159 A HA 0.064 4.384 4.320 0.001 0.000 0.205 159 A C 0.529 178.191 177.584 0.130 0.000 1.235 159 A CA -0.471 51.550 52.037 -0.027 0.000 0.822 159 A CB 0.053 19.003 19.000 -0.082 0.000 0.903 159 A HN 0.159 nan 8.150 nan 0.000 0.473 160 F N 1.618 121.482 119.950 -0.143 0.000 2.578 160 F HA 0.248 4.776 4.527 0.001 0.000 0.381 160 F C 0.822 176.628 175.800 0.009 0.000 1.069 160 F CA -0.222 57.771 58.000 -0.011 0.000 1.231 160 F CB 0.819 39.749 39.000 -0.118 0.000 1.086 160 F HN 0.183 nan 8.300 nan 0.000 0.564 161 Q N 4.347 124.001 119.800 -0.243 0.000 2.171 161 Q HA 0.164 4.505 4.340 0.001 0.000 0.218 161 Q C 0.066 175.806 176.000 -0.433 0.000 0.822 161 Q CA 0.211 55.851 55.803 -0.272 0.000 0.987 161 Q CB 0.223 28.911 28.738 -0.083 0.000 1.144 161 Q HN 0.672 nan 8.270 nan 0.000 0.494 162 N N 0.402 118.558 118.700 -0.907 0.000 2.200 162 N HA 0.127 4.867 4.740 0.001 0.000 0.224 162 N C 0.529 175.732 175.510 -0.511 0.000 1.179 162 N CA 0.167 52.889 53.050 -0.548 0.000 0.877 162 N CB 1.522 39.846 38.487 -0.272 0.000 1.072 162 N HN 0.067 nan 8.380 nan 0.000 0.519 163 G N 0.708 109.064 108.800 -0.738 0.000 2.580 163 G HA2 0.340 4.300 3.960 0.001 0.000 0.278 163 G HA3 0.340 4.300 3.960 0.001 0.000 0.278 163 G C 0.224 175.180 174.900 0.093 0.000 1.212 163 G CA -0.246 44.817 45.100 -0.061 0.000 0.939 163 G HN 0.144 nan 8.290 nan 0.000 0.513 164 S N -1.651 114.176 115.700 0.212 0.000 2.617 164 S HA 0.631 5.102 4.470 0.001 0.000 0.269 164 S C -0.427 174.305 174.600 0.220 0.000 1.292 164 S CA -0.650 57.616 58.200 0.109 0.000 1.010 164 S CB 1.830 65.003 63.200 -0.044 0.000 0.944 164 S HN 0.560 nan 8.310 nan 0.000 0.536 165 V N 2.244 122.216 119.914 0.097 0.000 2.760 165 V HA 0.440 4.560 4.120 0.001 0.000 0.309 165 V C -2.570 173.444 176.094 -0.135 0.000 1.077 165 V CA -1.970 60.383 62.300 0.089 0.000 0.910 165 V CB 1.742 33.694 31.823 0.214 0.000 1.008 165 V HN 0.798 nan 8.190 nan 0.000 0.424 166 P HA 0.107 nan 4.420 nan 0.000 0.264 166 P C 0.429 177.594 177.300 -0.226 0.000 1.193 166 P CA 0.055 62.970 63.100 -0.309 0.000 0.763 166 P CB 0.500 31.955 31.700 -0.408 0.000 0.810 167 D N 1.300 121.584 120.400 -0.192 0.000 2.172 167 D HA -0.184 4.456 4.640 0.001 0.000 0.196 167 D C 1.731 177.920 176.300 -0.185 0.000 0.999 167 D CA 2.083 55.992 54.000 -0.152 0.000 0.856 167 D CB -0.591 40.134 40.800 -0.125 0.000 0.934 167 D HN 0.490 nan 8.370 nan 0.000 0.453 168 T N -1.844 112.523 114.554 -0.313 0.000 3.052 168 T HA -0.129 4.221 4.350 0.001 0.000 0.270 168 T C 1.571 176.141 174.700 -0.218 0.000 1.147 168 T CA 0.679 62.566 62.100 -0.355 0.000 1.089 168 T CB -0.468 67.929 68.868 -0.785 0.000 0.875 168 T HN 0.123 nan 8.240 nan 0.000 0.541 169 c N 1.448 119.951 118.600 -0.161 0.000 2.742 169 c HA 0.462 5.032 4.570 0.001 0.000 0.283 169 c C 0.396 174.465 174.090 -0.035 0.000 1.451 169 c CA -1.115 55.170 56.329 -0.073 0.000 1.785 169 c CB -1.044 41.454 42.510 -0.021 0.000 2.664 169 c HN 0.448 nan 8.230 nan 0.000 0.544 170 K N 2.446 122.814 120.400 -0.055 0.000 2.265 170 K HA 0.324 4.645 4.320 0.001 0.000 0.267 170 K C -0.188 176.394 176.600 -0.031 0.000 0.994 170 K CA -0.240 56.026 56.287 -0.034 0.000 0.860 170 K CB 1.510 33.985 32.500 -0.042 0.000 1.099 170 K HN 0.377 nan 8.250 nan 0.000 0.448 171 D N 1.956 122.345 120.400 -0.017 0.000 2.312 171 D HA -0.073 4.568 4.640 0.001 0.000 0.244 171 D C 0.964 177.253 176.300 -0.018 0.000 1.328 171 D CA -0.033 53.958 54.000 -0.015 0.000 0.965 171 D CB 0.398 41.194 40.800 -0.007 0.000 1.140 171 D HN 0.434 nan 8.370 nan 0.000 0.523 172 A N -0.258 122.553 122.820 -0.015 0.000 2.131 172 A HA -0.192 4.128 4.320 0.001 0.000 0.220 172 A C 1.427 179.003 177.584 -0.014 0.000 1.158 172 A CA 1.197 53.225 52.037 -0.015 0.000 0.665 172 A CB -0.571 18.422 19.000 -0.012 0.000 0.795 172 A HN 0.583 nan 8.150 nan 0.000 0.460 173 N N -1.607 117.085 118.700 -0.012 0.000 2.204 173 N HA 0.230 4.971 4.740 0.001 0.000 0.219 173 N C 1.047 176.550 175.510 -0.012 0.000 1.151 173 N CA 0.846 53.889 53.050 -0.011 0.000 0.867 173 N CB 0.941 39.423 38.487 -0.008 0.000 1.043 173 N HN 0.563 nan 8.380 nan 0.000 0.516 174 G N 0.319 109.109 108.800 -0.015 0.000 2.225 174 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 174 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 174 G C 0.231 175.124 174.900 -0.011 0.000 0.988 174 G CA 0.191 45.281 45.100 -0.017 0.000 0.625 174 G HN 0.193 nan 8.290 nan 0.000 0.527 175 V N 2.703 122.613 119.914 -0.006 0.000 2.843 175 V HA 0.350 4.471 4.120 0.001 0.000 0.305 175 V C 1.251 177.349 176.094 0.008 0.000 1.065 175 V CA 0.630 62.930 62.300 0.001 0.000 1.116 175 V CB 1.202 33.026 31.823 0.002 0.000 0.968 175 V HN 0.714 nan 8.190 nan 0.000 0.487 176 K N 2.389 122.801 120.400 0.021 0.000 2.237 176 K HA 0.286 4.606 4.320 0.001 0.000 0.270 176 K C 0.437 177.063 176.600 0.043 0.000 1.015 176 K CA -0.349 55.963 56.287 0.042 0.000 0.949 176 K CB 0.884 33.430 32.500 0.076 0.000 0.976 176 K HN 0.553 nan 8.250 nan 0.000 0.472 177 T N 0.944 115.526 114.554 0.047 0.000 2.983 177 T HA -0.049 4.302 4.350 0.001 0.000 0.250 177 T C 0.279 175.013 174.700 0.056 0.000 1.037 177 T CA 1.004 63.126 62.100 0.037 0.000 1.142 177 T CB -0.127 68.751 68.868 0.017 0.000 0.876 177 T HN 0.911 nan 8.240 nan 0.000 0.455 178 T N 0.804 115.414 114.554 0.093 0.000 2.900 178 T HA 0.512 4.863 4.350 0.001 0.000 0.307 178 T C 1.563 176.361 174.700 0.164 0.000 1.065 178 T CA -0.034 62.144 62.100 0.129 0.000 1.105 178 T CB 1.162 70.153 68.868 0.204 0.000 0.979 178 T HN 0.118 nan 8.240 nan 0.000 0.544 179 A N 2.658 125.594 122.820 0.193 0.000 1.873 179 A HA 0.336 4.656 4.320 0.001 0.000 0.215 179 A C 1.611 179.265 177.584 0.115 0.000 1.186 179 A CA 1.288 53.406 52.037 0.136 0.000 0.616 179 A CB -1.165 17.900 19.000 0.108 0.000 0.823 179 A HN 1.077 nan 8.150 nan 0.000 0.442 180 G N -1.823 107.063 108.800 0.143 0.000 3.134 180 G HA2 0.531 4.492 3.960 0.001 0.000 0.158 180 G HA3 0.531 4.492 3.960 0.001 0.000 0.158 180 G C -0.000 174.903 174.900 0.006 0.000 1.334 180 G CA 0.683 45.724 45.100 -0.099 0.000 1.001 180 G HN 1.340 nan 8.290 nan 0.000 0.600 181 S N -2.801 112.753 115.700 -0.244 0.000 2.694 181 S HA 0.417 4.887 4.470 0.001 0.000 0.273 181 S C -1.872 172.598 174.600 -0.217 0.000 1.180 181 S CA -0.851 57.342 58.200 -0.012 0.000 0.864 181 S CB 0.789 64.015 63.200 0.043 0.000 1.198 181 S HN 0.556 nan 8.310 nan 0.000 0.499 182 W N 1.174 122.652 121.300 0.296 0.000 2.316 182 W HA 0.552 5.213 4.660 0.001 0.000 0.308 182 W C -0.276 176.642 176.519 0.665 0.000 1.106 182 W CA -0.619 56.982 57.345 0.427 0.000 1.262 182 W CB 1.086 30.753 29.460 0.344 0.000 1.233 182 W HN 0.568 nan 8.180 nan 0.000 0.447 183 I N 2.504 123.443 120.570 0.615 0.000 2.577 183 I HA 0.283 4.453 4.170 0.001 0.000 0.305 183 I C 1.075 177.375 176.117 0.305 0.000 0.986 183 I CA 0.007 61.572 61.300 0.440 0.000 1.189 183 I CB 1.993 39.928 38.000 -0.108 0.000 1.355 183 I HN 0.480 nan 8.210 nan 0.000 0.476 184 A N 7.046 129.867 122.820 0.002 0.000 2.238 184 A HA 0.119 4.439 4.320 0.001 0.000 0.208 184 A C 0.838 178.387 177.584 -0.058 0.000 1.177 184 A CA 0.095 51.956 52.037 -0.294 0.000 0.804 184 A CB -0.323 18.427 19.000 -0.416 0.000 0.823 184 A HN 0.710 nan 8.150 nan 0.000 0.482 185 M N 2.540 122.136 119.600 -0.008 0.000 2.069 185 M HA 0.301 4.781 4.480 0.001 0.000 0.349 185 M C -2.622 173.494 176.300 -0.305 0.000 1.194 185 M CA -2.564 52.682 55.300 -0.090 0.000 1.081 185 M CB 1.192 33.780 32.600 -0.021 0.000 1.500 185 M HN -0.081 nan 8.290 nan 0.000 0.438 186 P HA 0.162 nan 4.420 nan 0.000 0.265 186 P C -2.671 174.087 177.300 -0.904 0.000 1.193 186 P CA -0.827 61.563 63.100 -1.183 0.000 0.765 186 P CB -0.644 30.614 31.700 -0.737 0.000 0.823 187 P HA -0.073 nan 4.420 nan 0.000 0.259 187 P C -1.524 175.348 177.300 -0.714 0.000 1.163 187 P CA -0.178 62.138 63.100 -1.306 0.000 0.760 187 P CB -0.362 30.943 31.700 -0.658 0.000 0.762 188 P HA 0.064 nan 4.420 nan 0.000 0.229 188 P C 0.270 177.434 177.300 -0.227 0.000 1.160 188 P CA 0.663 63.562 63.100 -0.334 0.000 0.855 188 P CB 0.630 32.176 31.700 -0.256 0.000 0.898 189 L N 0.405 121.494 121.223 -0.224 0.000 2.468 189 L HA 0.491 4.831 4.340 0.001 0.000 0.254 189 L C 0.668 177.472 176.870 -0.109 0.000 1.171 189 L CA -0.354 54.410 54.840 -0.127 0.000 0.809 189 L CB 0.332 42.339 42.059 -0.088 0.000 1.155 189 L HN -0.027 nan 8.230 nan 0.000 0.473 190 M N 1.206 120.767 119.600 -0.066 0.000 2.429 190 M HA 0.146 4.627 4.480 0.001 0.000 0.221 190 M C -1.824 174.457 176.300 -0.032 0.000 0.942 190 M CA -0.638 54.633 55.300 -0.048 0.000 0.805 190 M CB 1.198 33.763 32.600 -0.059 0.000 2.336 190 M HN 0.494 nan 8.290 nan 0.000 0.447 191 D N 4.761 125.153 120.400 -0.012 0.000 2.877 191 D HA -0.047 4.593 4.640 0.001 0.000 0.220 191 D C -0.162 176.123 176.300 -0.025 0.000 1.089 191 D CA 2.002 55.999 54.000 -0.005 0.000 0.811 191 D CB 0.269 41.072 40.800 0.006 0.000 1.162 191 D HN 0.586 nan 8.370 nan 0.000 0.513 192 D N 1.204 121.582 120.400 -0.037 0.000 2.699 192 D HA -0.199 4.442 4.640 0.001 0.000 0.239 192 D C 0.686 176.937 176.300 -0.083 0.000 1.136 192 D CA 0.123 54.083 54.000 -0.067 0.000 0.668 192 D CB -0.581 40.193 40.800 -0.045 0.000 1.060 192 D HN 0.285 nan 8.370 nan 0.000 0.429 193 L N -0.692 120.476 121.223 -0.092 0.000 2.558 193 L HA 0.174 4.515 4.340 0.001 0.000 0.225 193 L C 0.099 176.899 176.870 -0.117 0.000 1.128 193 L CA 0.804 55.590 54.840 -0.089 0.000 0.868 193 L CB 0.803 42.815 42.059 -0.079 0.000 1.006 193 L HN 0.016 nan 8.230 nan 0.000 0.454 194 V N 0.176 119.982 119.914 -0.179 0.000 2.841 194 V HA 0.434 4.555 4.120 0.001 0.000 0.310 194 V C -0.830 175.068 176.094 -0.327 0.000 1.090 194 V CA -0.866 61.289 62.300 -0.241 0.000 0.930 194 V CB 2.297 33.941 31.823 -0.298 0.000 1.014 194 V HN -0.031 nan 8.190 nan 0.000 0.425 195 E N 3.126 123.197 120.200 -0.215 0.000 2.109 195 E HA 0.381 4.731 4.350 0.001 0.000 0.278 195 E C -1.438 175.131 176.600 -0.050 0.000 0.954 195 E CA -0.440 55.878 56.400 -0.137 0.000 0.779 195 E CB 1.357 31.027 29.700 -0.049 0.000 1.093 195 E HN 0.467 nan 8.360 nan 0.000 0.401 196 Y N 1.095 121.427 120.300 0.053 0.000 2.327 196 Y HA 0.222 4.773 4.550 0.001 0.000 0.336 196 Y C 1.415 177.350 175.900 0.059 0.000 1.035 196 Y CA -0.713 57.426 58.100 0.065 0.000 1.165 196 Y CB 1.120 39.647 38.460 0.111 0.000 1.181 196 Y HN 0.618 nan 8.280 nan 0.000 0.494 197 A N 2.917 125.874 122.820 0.229 0.000 1.859 197 A HA -0.271 4.050 4.320 0.001 0.000 0.218 197 A C 1.874 179.534 177.584 0.126 0.000 1.242 197 A CA 2.179 54.297 52.037 0.134 0.000 0.661 197 A CB -0.886 18.173 19.000 0.099 0.000 0.842 197 A HN 0.860 nan 8.150 nan 0.000 0.455 198 D N -1.011 119.463 120.400 0.123 0.000 2.411 198 D HA 0.082 4.723 4.640 0.001 0.000 0.226 198 D C 1.189 177.568 176.300 0.131 0.000 0.988 198 D CA 1.332 55.396 54.000 0.106 0.000 0.938 198 D CB -0.957 39.893 40.800 0.084 0.000 0.883 198 D HN 1.209 nan 8.370 nan 0.000 0.525 199 G N 0.455 109.358 108.800 0.171 0.000 2.162 199 G HA2 -0.355 3.606 3.960 0.001 0.000 0.260 199 G HA3 -0.355 3.606 3.960 0.001 0.000 0.260 199 G C 0.244 175.266 174.900 0.205 0.000 0.976 199 G CA 0.469 45.666 45.100 0.160 0.000 0.655 199 G HN 0.725 nan 8.290 nan 0.000 0.533 200 H N 2.181 121.350 119.070 0.165 0.000 3.058 200 H HA 0.303 4.860 4.556 0.001 0.000 0.347 200 H C 1.049 176.536 175.328 0.265 0.000 1.087 200 H CA 1.051 57.201 56.048 0.169 0.000 1.375 200 H CB 0.571 30.385 29.762 0.086 0.000 1.312 200 H HN 0.473 nan 8.280 nan 0.000 0.607 201 D N 2.167 122.531 120.400 -0.061 0.000 2.424 201 D HA 0.094 4.735 4.640 0.001 0.000 0.244 201 D C -0.304 176.142 176.300 0.244 0.000 1.134 201 D CA 0.050 54.081 54.000 0.052 0.000 0.881 201 D CB 0.978 41.743 40.800 -0.057 0.000 1.191 201 D HN 0.581 nan 8.370 nan 0.000 0.445 202 A N 2.613 125.510 122.820 0.128 0.000 2.842 202 A HA 0.257 4.578 4.320 0.001 0.000 0.298 202 A C 0.650 178.274 177.584 0.066 0.000 1.293 202 A CA -0.605 51.465 52.037 0.054 0.000 0.959 202 A CB -0.705 18.194 19.000 -0.168 0.000 1.119 202 A HN 0.597 nan 8.150 nan 0.000 0.564 203 S N -0.647 115.124 115.700 0.118 0.000 2.549 203 S HA 0.234 4.704 4.470 0.001 0.000 0.283 203 S C 1.267 175.958 174.600 0.150 0.000 1.320 203 S CA -0.142 58.123 58.200 0.109 0.000 1.058 203 S CB 1.101 64.364 63.200 0.106 0.000 0.882 203 S HN 0.339 nan 8.310 nan 0.000 0.498 204 V N 2.937 122.913 119.914 0.102 0.000 2.428 204 V HA -0.280 3.841 4.120 0.001 0.000 0.255 204 V C 2.639 178.817 176.094 0.139 0.000 1.080 204 V CA 2.478 64.829 62.300 0.085 0.000 1.083 204 V CB -1.494 30.352 31.823 0.039 0.000 0.665 204 V HN 1.106 nan 8.190 nan 0.000 0.461 205 H N 0.852 119.976 119.070 0.090 0.000 2.319 205 H HA -0.174 4.383 4.556 0.001 0.000 0.299 205 H C 2.214 177.694 175.328 0.254 0.000 1.092 205 H CA 2.390 58.532 56.048 0.156 0.000 1.302 205 H CB -0.203 29.650 29.762 0.151 0.000 1.373 205 H HN 0.387 nan 8.280 nan 0.000 0.497 206 A N 1.553 124.694 122.820 0.535 0.000 1.835 206 A HA -0.166 4.155 4.320 0.001 0.000 0.215 206 A C 2.939 180.733 177.584 0.350 0.000 1.199 206 A CA 1.928 54.250 52.037 0.475 0.000 0.615 206 A CB -0.951 18.331 19.000 0.470 0.000 0.838 206 A HN 0.494 nan 8.150 nan 0.000 0.444 207 M N -0.358 119.438 119.600 0.325 0.000 2.204 207 M HA -0.337 4.144 4.480 0.001 0.000 0.255 207 M C 2.507 178.957 176.300 0.251 0.000 1.073 207 M CA 2.108 57.581 55.300 0.289 0.000 1.084 207 M CB -0.717 31.987 32.600 0.173 0.000 1.289 207 M HN 0.523 nan 8.290 nan 0.000 0.419 208 A N -0.233 122.701 122.820 0.191 0.000 1.873 208 A HA -0.269 4.052 4.320 0.001 0.000 0.218 208 A C 1.995 179.816 177.584 0.396 0.000 1.193 208 A CA 2.223 54.375 52.037 0.192 0.000 0.629 208 A CB -1.068 17.915 19.000 -0.027 0.000 0.826 208 A HN 0.629 nan 8.150 nan 0.000 0.447 209 E N -0.436 120.037 120.200 0.456 0.000 2.114 209 E HA -0.277 4.073 4.350 0.001 0.000 0.199 209 E C 1.365 178.260 176.600 0.490 0.000 1.008 209 E CA 1.688 58.356 56.400 0.447 0.000 0.810 209 E CB -0.149 29.640 29.700 0.149 0.000 0.739 209 E HN 0.627 nan 8.360 nan 0.000 0.456 210 D N 0.083 120.698 120.400 0.359 0.000 2.087 210 D HA -0.148 4.493 4.640 0.001 0.000 0.201 210 D C 2.026 178.515 176.300 0.315 0.000 0.980 210 D CA 1.016 55.197 54.000 0.302 0.000 0.849 210 D CB -0.851 40.081 40.800 0.221 0.000 1.001 210 D HN 0.096 nan 8.370 nan 0.000 0.452 211 V N 1.086 121.182 119.914 0.304 0.000 2.511 211 V HA -0.300 3.821 4.120 0.001 0.000 0.257 211 V C 2.244 178.535 176.094 0.329 0.000 1.088 211 V CA 2.153 64.654 62.300 0.336 0.000 1.098 211 V CB -0.342 31.652 31.823 0.285 0.000 0.674 211 V HN 0.103 nan 8.190 nan 0.000 0.470 212 S N -0.144 115.727 115.700 0.285 0.000 2.335 212 S HA -0.124 4.347 4.470 0.001 0.000 0.216 212 S C 2.180 176.836 174.600 0.093 0.000 1.032 212 S CA 1.407 59.722 58.200 0.193 0.000 1.000 212 S CB -0.745 62.641 63.200 0.309 0.000 0.928 212 S HN 0.842 nan 8.310 nan 0.000 0.434 213 A N 1.384 124.261 122.820 0.095 0.000 1.940 213 A HA -0.216 4.105 4.320 0.001 0.000 0.221 213 A C 1.920 179.661 177.584 0.263 0.000 1.190 213 A CA 2.130 54.306 52.037 0.232 0.000 0.647 213 A CB -1.060 18.166 19.000 0.377 0.000 0.821 213 A HN 0.511 nan 8.150 nan 0.000 0.457 214 F N 0.479 120.495 119.950 0.111 0.000 2.051 214 F HA -0.146 4.381 4.527 0.001 0.000 0.296 214 F C 1.902 177.733 175.800 0.052 0.000 1.122 214 F CA 1.865 59.910 58.000 0.074 0.000 1.201 214 F CB -0.705 38.340 39.000 0.076 0.000 0.978 214 F HN 0.139 nan 8.300 nan 0.000 0.472 215 L N -0.222 120.867 121.223 -0.223 0.000 2.189 215 L HA -0.253 4.088 4.340 0.001 0.000 0.214 215 L C 2.431 179.090 176.870 -0.351 0.000 1.097 215 L CA 1.406 55.993 54.840 -0.422 0.000 0.764 215 L CB -0.629 41.324 42.059 -0.176 0.000 0.900 215 L HN 0.384 nan 8.230 nan 0.000 0.436 216 M N -0.617 118.852 119.600 -0.219 0.000 2.099 216 M HA -0.223 4.258 4.480 0.001 0.000 0.262 216 M C 1.973 178.132 176.300 -0.236 0.000 1.067 216 M CA 1.795 56.945 55.300 -0.250 0.000 1.124 216 M CB -0.726 31.631 32.600 -0.406 0.000 1.353 216 M HN 0.312 nan 8.290 nan 0.000 0.410 217 W N 1.040 122.086 121.300 -0.423 0.000 2.355 217 W HA -0.089 4.572 4.660 0.001 0.000 0.309 217 W C 2.118 178.319 176.519 -0.530 0.000 1.206 217 W CA 2.811 59.742 57.345 -0.691 0.000 1.284 217 W CB -0.964 27.764 29.460 -1.220 0.000 1.145 217 W HN 0.354 nan 8.180 nan 0.000 0.502 218 A N 1.036 123.319 122.820 -0.894 0.000 1.940 218 A HA -0.220 4.101 4.320 0.001 0.000 0.221 218 A C 2.131 179.187 177.584 -0.880 0.000 1.190 218 A CA 3.256 54.594 52.037 -1.166 0.000 0.647 218 A CB -1.596 16.764 19.000 -1.067 0.000 0.821 218 A HN 0.597 nan 8.150 nan 0.000 0.457 219 A N -2.231 120.221 122.820 -0.614 0.000 1.975 219 A HA 0.126 4.447 4.320 0.001 0.000 0.215 219 A C 1.362 178.708 177.584 -0.396 0.000 1.170 219 A CA 0.945 52.722 52.037 -0.434 0.000 0.656 219 A CB 0.086 18.899 19.000 -0.312 0.000 0.821 219 A HN 0.306 nan 8.150 nan 0.000 0.449 220 E N -0.253 119.708 120.200 -0.398 0.000 3.659 220 E HA 0.149 4.499 4.350 0.001 0.000 0.217 220 E C -1.957 174.473 176.600 -0.283 0.000 1.141 220 E CA -1.677 54.558 56.400 -0.275 0.000 1.340 220 E CB 0.752 30.352 29.700 -0.167 0.000 1.295 220 E HN 0.412 nan 8.360 nan 0.000 0.434 221 P HA -0.182 nan 4.420 nan 0.000 0.216 221 P C 0.794 178.073 177.300 -0.035 0.000 1.153 221 P CA 1.001 63.763 63.100 -0.563 0.000 0.858 221 P CB 0.484 31.805 31.700 -0.631 0.000 0.789 222 K N -0.386 119.978 120.400 -0.059 0.000 2.665 222 K HA 0.155 4.476 4.320 0.001 0.000 0.214 222 K C 1.662 178.280 176.600 0.030 0.000 1.032 222 K CA -0.218 56.075 56.287 0.011 0.000 1.198 222 K CB -1.350 31.131 32.500 -0.032 0.000 0.941 222 K HN 0.154 nan 8.250 nan 0.000 0.491 223 L N -0.209 121.069 121.223 0.092 0.000 1.948 223 L HA -0.243 4.097 4.340 0.001 0.000 0.212 223 L C 1.833 178.717 176.870 0.023 0.000 1.074 223 L CA 1.555 56.419 54.840 0.040 0.000 0.753 223 L CB -0.095 41.994 42.059 0.049 0.000 0.888 223 L HN 0.335 nan 8.230 nan 0.000 0.432 224 M N -0.552 119.114 119.600 0.111 0.000 2.089 224 M HA -0.298 4.183 4.480 0.001 0.000 0.257 224 M C 2.364 178.695 176.300 0.053 0.000 1.071 224 M CA 2.093 57.446 55.300 0.089 0.000 1.096 224 M CB -0.656 32.051 32.600 0.178 0.000 1.330 224 M HN 0.526 nan 8.290 nan 0.000 0.403 225 A N 0.204 123.062 122.820 0.064 0.000 1.873 225 A HA -0.263 4.057 4.320 0.001 0.000 0.218 225 A C 2.137 179.710 177.584 -0.019 0.000 1.193 225 A CA 2.278 54.335 52.037 0.033 0.000 0.629 225 A CB -0.942 18.079 19.000 0.035 0.000 0.826 225 A HN 0.494 nan 8.150 nan 0.000 0.447 226 R N -0.335 120.140 120.500 -0.041 0.000 2.113 226 R HA -0.208 4.132 4.340 0.001 0.000 0.244 226 R C 2.266 178.470 176.300 -0.161 0.000 1.142 226 R CA 2.194 58.240 56.100 -0.090 0.000 0.953 226 R CB -0.271 29.972 30.300 -0.094 0.000 0.860 226 R HN 0.580 nan 8.270 nan 0.000 0.438 227 K N -0.095 120.188 120.400 -0.194 0.000 2.057 227 K HA -0.164 4.156 4.320 0.001 0.000 0.206 227 K C 2.311 178.609 176.600 -0.503 0.000 1.050 227 K CA 1.748 57.802 56.287 -0.387 0.000 0.935 227 K CB -0.044 32.248 32.500 -0.347 0.000 0.715 227 K HN 0.336 nan 8.250 nan 0.000 0.439 228 Q N 0.214 119.916 119.800 -0.163 0.000 2.061 228 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 228 Q C 2.204 178.178 176.000 -0.043 0.000 0.984 228 Q CA 1.618 57.452 55.803 0.052 0.000 0.846 228 Q CB -0.295 28.514 28.738 0.118 0.000 0.902 228 Q HN 0.334 nan 8.270 nan 0.000 0.421 229 A N 1.288 124.056 122.820 -0.087 0.000 1.948 229 A HA -0.196 4.124 4.320 0.001 0.000 0.220 229 A C 2.196 179.691 177.584 -0.148 0.000 1.177 229 A CA 1.828 53.813 52.037 -0.087 0.000 0.636 229 A CB -1.437 17.518 19.000 -0.075 0.000 0.815 229 A HN 0.501 nan 8.150 nan 0.000 0.449 230 G N -0.558 108.081 108.800 -0.267 0.000 2.701 230 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 230 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 230 G C 1.250 175.985 174.900 -0.276 0.000 1.297 230 G CA 1.249 46.142 45.100 -0.344 0.000 0.807 230 G HN 0.407 nan 8.290 nan 0.000 0.608 231 F N 1.416 121.291 119.950 -0.125 0.000 2.048 231 F HA -0.211 4.316 4.527 0.001 0.000 0.296 231 F C 3.099 178.814 175.800 -0.143 0.000 1.109 231 F CA 1.756 59.688 58.000 -0.113 0.000 1.214 231 F CB -1.517 37.443 39.000 -0.067 0.000 0.963 231 F HN 0.103 nan 8.300 nan 0.000 0.491 232 T N 0.415 114.977 114.554 0.012 0.000 2.536 232 T HA -0.344 4.006 4.350 0.001 0.000 0.263 232 T C 2.241 176.731 174.700 -0.351 0.000 1.115 232 T CA 2.221 64.175 62.100 -0.243 0.000 1.180 232 T CB -1.127 67.585 68.868 -0.260 0.000 0.864 232 T HN 0.375 nan 8.240 nan 0.000 0.419 233 A N 0.861 123.561 122.820 -0.200 0.000 1.903 233 A HA -0.162 4.159 4.320 0.001 0.000 0.219 233 A C 2.642 180.226 177.584 0.000 0.000 1.191 233 A CA 2.268 54.275 52.037 -0.050 0.000 0.638 233 A CB -1.313 17.678 19.000 -0.015 0.000 0.823 233 A HN 0.392 nan 8.150 nan 0.000 0.451 234 V N -0.089 119.808 119.914 -0.028 0.000 2.255 234 V HA -0.338 3.782 4.120 0.001 0.000 0.247 234 V C 2.697 178.815 176.094 0.039 0.000 1.051 234 V CA 2.100 64.407 62.300 0.010 0.000 1.018 234 V CB -0.797 31.032 31.823 0.010 0.000 0.641 234 V HN 0.523 nan 8.190 nan 0.000 0.445 235 M N -0.810 118.795 119.600 0.007 0.000 2.115 235 M HA -0.177 4.303 4.480 0.001 0.000 0.258 235 M C 2.249 178.619 176.300 0.118 0.000 1.071 235 M CA 1.977 57.291 55.300 0.024 0.000 1.100 235 M CB -1.530 31.041 32.600 -0.048 0.000 1.292 235 M HN 0.286 nan 8.290 nan 0.000 0.415 236 F N 0.893 120.867 119.950 0.041 0.000 2.039 236 F HA -0.275 4.252 4.527 0.001 0.000 0.296 236 F C 2.579 178.397 175.800 0.029 0.000 1.119 236 F CA 1.537 59.556 58.000 0.032 0.000 1.211 236 F CB -1.729 37.286 39.000 0.025 0.000 0.956 236 F HN 0.109 nan 8.300 nan 0.000 0.496 237 L N -0.945 120.440 121.223 0.270 0.000 1.989 237 L HA -0.268 4.073 4.340 0.001 0.000 0.211 237 L C 2.357 179.290 176.870 0.104 0.000 1.071 237 L CA 2.013 56.941 54.840 0.146 0.000 0.749 237 L CB -1.374 40.751 42.059 0.111 0.000 0.890 237 L HN 0.166 nan 8.230 nan 0.000 0.431 238 T N -0.491 114.117 114.554 0.090 0.000 2.653 238 T HA -0.208 4.143 4.350 0.001 0.000 0.268 238 T C 1.936 176.683 174.700 0.078 0.000 1.035 238 T CA 1.658 63.798 62.100 0.068 0.000 1.154 238 T CB -0.361 68.543 68.868 0.060 0.000 0.862 238 T HN 0.061 nan 8.240 nan 0.000 0.441 239 V N 1.388 121.360 119.914 0.098 0.000 2.221 239 V HA -0.103 4.018 4.120 0.001 0.000 0.242 239 V C 2.404 178.553 176.094 0.092 0.000 1.041 239 V CA 1.517 63.874 62.300 0.096 0.000 0.995 239 V CB -0.824 31.067 31.823 0.114 0.000 0.635 239 V HN 0.326 nan 8.190 nan 0.000 0.448 240 L N 0.380 121.661 121.223 0.097 0.000 2.151 240 L HA -0.240 4.101 4.340 0.001 0.000 0.215 240 L C 2.406 179.322 176.870 0.077 0.000 1.084 240 L CA 2.370 57.254 54.840 0.073 0.000 0.764 240 L CB -0.840 41.257 42.059 0.063 0.000 0.891 240 L HN 0.361 nan 8.230 nan 0.000 0.435 241 S N -1.410 114.339 115.700 0.082 0.000 2.338 241 S HA -0.142 4.329 4.470 0.001 0.000 0.218 241 S C 1.937 176.612 174.600 0.124 0.000 1.032 241 S CA 1.352 59.603 58.200 0.084 0.000 0.999 241 S CB -0.520 62.713 63.200 0.055 0.000 0.905 241 S HN 0.352 nan 8.310 nan 0.000 0.439 242 V N 2.687 122.672 119.914 0.118 0.000 2.282 242 V HA -0.220 3.901 4.120 0.001 0.000 0.249 242 V C 2.261 178.460 176.094 0.174 0.000 1.057 242 V CA 1.698 64.097 62.300 0.165 0.000 1.032 242 V CB -0.927 30.968 31.823 0.119 0.000 0.645 242 V HN 0.387 nan 8.190 nan 0.000 0.447 243 L N -0.916 120.374 121.223 0.112 0.000 1.970 243 L HA -0.230 4.111 4.340 0.001 0.000 0.212 243 L C 2.503 179.421 176.870 0.080 0.000 1.071 243 L CA 1.799 56.686 54.840 0.078 0.000 0.751 243 L CB -0.667 41.425 42.059 0.056 0.000 0.889 243 L HN 0.278 nan 8.230 nan 0.000 0.432 244 L N -1.378 119.901 121.223 0.093 0.000 2.081 244 L HA -0.306 4.035 4.340 0.001 0.000 0.212 244 L C 2.632 179.587 176.870 0.142 0.000 1.080 244 L CA 1.334 56.232 54.840 0.097 0.000 0.754 244 L CB -0.631 41.484 42.059 0.094 0.000 0.893 244 L HN 0.276 nan 8.230 nan 0.000 0.433 245 Y N 0.689 121.014 120.300 0.041 0.000 2.089 245 Y HA -0.267 4.283 4.550 0.001 0.000 0.282 245 Y C 2.234 178.165 175.900 0.052 0.000 1.139 245 Y CA 1.612 59.738 58.100 0.044 0.000 1.123 245 Y CB -0.575 37.904 38.460 0.033 0.000 0.980 245 Y HN 0.003 nan 8.280 nan 0.000 0.493 246 L N -0.710 120.370 121.223 -0.240 0.000 1.989 246 L HA -0.280 4.061 4.340 0.001 0.000 0.211 246 L C 2.324 179.090 176.870 -0.174 0.000 1.071 246 L CA 2.097 56.745 54.840 -0.320 0.000 0.749 246 L CB -1.530 40.457 42.059 -0.121 0.000 0.890 246 L HN 0.173 nan 8.230 nan 0.000 0.431 247 T N -0.428 114.088 114.554 -0.062 0.000 2.685 247 T HA -0.264 4.087 4.350 0.001 0.000 0.268 247 T C 1.644 176.341 174.700 -0.005 0.000 1.034 247 T CA 2.133 64.219 62.100 -0.024 0.000 1.149 247 T CB -0.481 68.391 68.868 0.008 0.000 0.860 247 T HN 0.334 nan 8.240 nan 0.000 0.449 248 N N 0.795 119.513 118.700 0.029 0.000 2.047 248 N HA -0.064 4.677 4.740 0.001 0.000 0.193 248 N C 1.804 177.402 175.510 0.146 0.000 1.055 248 N CA 1.461 54.597 53.050 0.143 0.000 0.847 248 N CB -0.238 38.374 38.487 0.210 0.000 1.038 248 N HN 0.286 nan 8.380 nan 0.000 0.427 249 K N 0.440 120.827 120.400 -0.021 0.000 2.077 249 K HA -0.258 4.062 4.320 0.001 0.000 0.213 249 K C 2.266 178.876 176.600 0.016 0.000 1.051 249 K CA 1.487 57.751 56.287 -0.039 0.000 0.929 249 K CB -0.202 32.116 32.500 -0.303 0.000 0.715 249 K HN 0.155 nan 8.250 nan 0.000 0.451 250 R N 0.493 120.967 120.500 -0.043 0.000 2.082 250 R HA -0.194 4.147 4.340 0.001 0.000 0.234 250 R C 2.439 178.734 176.300 -0.008 0.000 1.136 250 R CA 1.842 57.925 56.100 -0.028 0.000 0.935 250 R CB -0.491 29.781 30.300 -0.047 0.000 0.842 250 R HN 0.245 nan 8.270 nan 0.000 0.430 251 L N 0.009 121.220 121.223 -0.021 0.000 2.042 251 L HA -0.155 4.185 4.340 0.001 0.000 0.210 251 L C 1.721 178.513 176.870 -0.131 0.000 1.076 251 L CA 1.834 56.615 54.840 -0.098 0.000 0.749 251 L CB -0.751 41.214 42.059 -0.156 0.000 0.893 251 L HN 0.277 nan 8.230 nan 0.000 0.432 252 W N -0.609 120.676 121.300 -0.025 0.000 2.436 252 W HA 0.051 4.711 4.660 0.001 0.000 0.284 252 W C 2.531 179.041 176.519 -0.015 0.000 1.225 252 W CA 1.328 58.665 57.345 -0.014 0.000 1.271 252 W CB -0.497 28.959 29.460 -0.006 0.000 1.114 252 W HN 0.254 nan 8.180 nan 0.000 0.559 253 A N 0.262 123.193 122.820 0.184 0.000 2.032 253 A HA -0.131 4.190 4.320 0.001 0.000 0.221 253 A C 2.059 179.682 177.584 0.066 0.000 1.165 253 A CA 1.718 53.817 52.037 0.103 0.000 0.645 253 A CB -1.338 17.692 19.000 0.051 0.000 0.807 253 A HN 0.277 nan 8.150 nan 0.000 0.453 254 G N -1.603 107.217 108.800 0.033 0.000 3.279 254 G HA2 0.311 4.272 3.960 0.001 0.000 0.230 254 G HA3 0.311 4.272 3.960 0.001 0.000 0.230 254 G C 0.668 175.570 174.900 0.004 0.000 1.230 254 G CA 0.901 46.001 45.100 0.000 0.000 0.891 254 G HN 0.412 nan 8.290 nan 0.000 0.518 255 V N -1.618 118.330 119.914 0.055 0.000 3.161 255 V HA 0.379 4.500 4.120 0.001 0.000 0.228 255 V C 0.272 176.427 176.094 0.102 0.000 1.415 255 V CA 0.653 62.995 62.300 0.070 0.000 1.285 255 V CB 0.569 32.449 31.823 0.094 0.000 1.100 255 V HN 0.270 nan 8.190 nan 0.000 0.478 256 K N 0.000 120.484 120.400 0.139 0.000 2.780 256 K HA 0.000 4.321 4.320 0.001 0.000 0.191 256 K CA 0.000 56.352 56.287 0.109 0.000 0.838 256 K CB 0.000 32.569 32.500 0.116 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543