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 3l2d_1_B DATA FIRST_RESID 12 DATA SEQUENCE NRVGHSKPWE SGKFKAADNF PDLSKHNNVM ASQLTKELYE KYWDKVTPNG DATA SEQUENCE VTFDKCIQTG VDNPGNKFYG KKTGCVFGDE YSYECYKEFF DKCIEEIHHF DATA SEQUENCE KPSDKHPAPD LDHNKLVGGV FEDKYVKSCR IRCGRSVKGV CLPPAMSRAE DATA SEQUENCE RRLVEKVVSD ALGGLKGDLA GKYYPLTTMN EKDQEQLIED HFLFEKPTGA DATA SEQUENCE LLTTSGCARD WPDGRGIWHN NEKNFLVWIN EEDHIRVISM QKGGDLKAVF DATA SEQUENCE SRFARGLLEV ERLMKECGHG LMHNDRLGYI CTCPTNMGTV VRASVHLRLA DATA SEQUENCE FLEKHPRFDE MLGKLRLGKR GTGGESSLAT DSTYDISNWA RLGKSERELV DATA SEQUENCE QVLVDGVNLL IACDKKLEAG QSIDDMIPK 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.529 175.510 0.032 0.000 1.280 12 N CA 0.000 53.072 53.050 0.037 0.000 0.885 12 N CB 0.000 38.503 38.487 0.026 0.000 1.341 13 R N 0.470 120.995 120.500 0.043 0.000 2.168 13 R HA -0.089 4.251 4.340 -0.001 0.000 0.242 13 R C 0.612 176.911 176.300 -0.002 0.000 1.123 13 R CA 1.448 57.570 56.100 0.036 0.000 0.928 13 R CB -0.620 29.715 30.300 0.057 0.000 0.873 13 R HN 0.009 nan 8.270 nan 0.000 0.434 14 V N 1.193 121.089 119.914 -0.031 0.000 2.313 14 V HA 0.130 4.250 4.120 -0.001 0.000 0.252 14 V C 1.490 177.479 176.094 -0.176 0.000 1.112 14 V CA 0.160 62.359 62.300 -0.168 0.000 0.984 14 V CB 0.548 32.269 31.823 -0.169 0.000 1.157 14 V HN 0.468 nan 8.190 nan 0.000 0.493 15 G N 3.200 111.932 108.800 -0.113 0.000 2.842 15 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.203 15 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.203 15 G C 0.503 175.518 174.900 0.192 0.000 1.172 15 G CA 0.228 45.354 45.100 0.044 0.000 0.843 15 G HN 0.709 nan 8.290 nan 0.000 0.516 16 H N -0.147 118.936 119.070 0.022 0.000 2.495 16 H HA 0.451 5.007 4.556 -0.001 0.000 0.350 16 H C 0.738 176.048 175.328 -0.030 0.000 1.202 16 H CA -1.225 54.828 56.048 0.007 0.000 1.322 16 H CB 0.986 30.763 29.762 0.025 0.000 1.544 16 H HN 0.129 nan 8.280 nan 0.000 0.565 17 S N 0.704 116.457 115.700 0.089 0.000 2.564 17 S HA 0.191 4.660 4.470 -0.001 0.000 0.278 17 S C -0.109 174.411 174.600 -0.134 0.000 1.333 17 S CA -0.737 57.448 58.200 -0.025 0.000 1.048 17 S CB 0.373 63.570 63.200 -0.006 0.000 0.900 17 S HN 0.487 nan 8.310 nan 0.000 0.505 18 K N 3.668 123.849 120.400 -0.365 0.000 2.296 18 K HA 0.280 4.599 4.320 -0.001 0.000 0.257 18 K C -1.828 174.272 176.600 -0.834 0.000 1.088 18 K CA -2.218 53.492 56.287 -0.961 0.000 0.980 18 K CB 0.984 32.673 32.500 -1.352 0.000 1.430 18 K HN 0.492 nan 8.250 nan 0.000 0.441 19 P HA -0.204 nan 4.420 nan 0.000 0.218 19 P C 0.635 178.152 177.300 0.360 0.000 1.146 19 P CA 1.213 64.464 63.100 0.250 0.000 0.820 19 P CB -0.102 31.890 31.700 0.488 0.000 0.778 20 W N 0.450 121.802 121.300 0.087 0.000 2.848 20 W HA 0.147 4.807 4.660 -0.001 0.000 0.241 20 W C 1.446 177.898 176.519 -0.113 0.000 1.289 20 W CA 0.186 57.358 57.345 -0.288 0.000 1.396 20 W CB -1.347 27.395 29.460 -1.197 0.000 1.138 20 W HN 0.004 nan 8.180 nan 0.000 0.677 21 E N 0.744 120.817 120.200 -0.211 0.000 2.216 21 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 21 E C 2.464 179.042 176.600 -0.036 0.000 0.973 21 E CA 1.223 57.538 56.400 -0.142 0.000 0.851 21 E CB 0.079 29.619 29.700 -0.266 0.000 0.804 21 E HN 0.307 nan 8.360 nan 0.000 0.477 22 S N -0.663 115.029 115.700 -0.012 0.000 2.355 22 S HA -0.037 4.433 4.470 -0.001 0.000 0.222 22 S C 1.873 176.472 174.600 -0.000 0.000 1.031 22 S CA 0.920 59.109 58.200 -0.019 0.000 0.993 22 S CB -0.344 62.821 63.200 -0.060 0.000 0.859 22 S HN 0.374 nan 8.310 nan 0.000 0.453 23 G N 0.817 109.649 108.800 0.054 0.000 2.157 23 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.239 23 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.239 23 G C 0.727 175.637 174.900 0.016 0.000 0.982 23 G CA 0.591 45.735 45.100 0.074 0.000 0.650 23 G HN 0.574 nan 8.290 nan 0.000 0.527 24 K N -0.407 119.933 120.400 -0.100 0.000 2.137 24 K HA 0.369 4.689 4.320 -0.001 0.000 0.202 24 K C 0.432 176.915 176.600 -0.195 0.000 1.052 24 K CA 0.483 56.605 56.287 -0.276 0.000 0.961 24 K CB -0.104 32.028 32.500 -0.614 0.000 0.741 24 K HN 0.252 nan 8.250 nan 0.000 0.452 25 F N 1.524 121.584 119.950 0.182 0.000 2.420 25 F HA 0.414 4.941 4.527 -0.001 0.000 0.342 25 F C 0.493 176.474 175.800 0.301 0.000 1.113 25 F CA -0.909 57.218 58.000 0.212 0.000 1.059 25 F CB 1.373 40.525 39.000 0.253 0.000 1.128 25 F HN -0.287 nan 8.300 nan 0.000 0.475 26 K N 0.991 121.582 120.400 0.318 0.000 2.127 26 K HA 0.605 4.925 4.320 -0.001 0.000 0.240 26 K C 0.959 177.257 176.600 -0.505 0.000 1.024 26 K CA -0.251 56.073 56.287 0.062 0.000 0.918 26 K CB 0.902 33.420 32.500 0.030 0.000 1.108 26 K HN 0.661 nan 8.250 nan 0.000 0.485 27 A N 0.797 123.027 122.820 -0.983 0.000 1.933 27 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 27 A C 2.081 179.415 177.584 -0.417 0.000 1.175 27 A CA 2.139 53.430 52.037 -1.243 0.000 0.628 27 A CB -0.895 17.692 19.000 -0.688 0.000 0.814 27 A HN 0.747 nan 8.150 nan 0.000 0.444 28 A N 0.068 122.741 122.820 -0.244 0.000 1.969 28 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 28 A C 1.631 179.170 177.584 -0.075 0.000 1.169 28 A CA 1.664 53.629 52.037 -0.120 0.000 0.635 28 A CB -0.488 18.450 19.000 -0.103 0.000 0.810 28 A HN 0.466 nan 8.150 nan 0.000 0.445 29 D N -0.405 119.945 120.400 -0.084 0.000 2.218 29 D HA -0.118 4.522 4.640 -0.001 0.000 0.204 29 D C 1.231 177.451 176.300 -0.133 0.000 0.976 29 D CA 1.343 55.309 54.000 -0.057 0.000 0.853 29 D CB -0.232 40.601 40.800 0.055 0.000 0.939 29 D HN 0.497 nan 8.370 nan 0.000 0.481 30 N N -1.126 117.487 118.700 -0.145 0.000 2.205 30 N HA 0.026 4.766 4.740 -0.001 0.000 0.201 30 N C -0.489 174.868 175.510 -0.255 0.000 1.128 30 N CA -0.357 52.625 53.050 -0.114 0.000 0.867 30 N CB 0.226 38.761 38.487 0.080 0.000 0.996 30 N HN -0.084 nan 8.380 nan 0.000 0.503 31 F N 3.478 123.145 119.950 -0.471 0.000 2.543 31 F HA 0.259 4.786 4.527 -0.001 0.000 0.375 31 F C -1.800 173.711 175.800 -0.483 0.000 1.075 31 F CA -2.290 55.278 58.000 -0.720 0.000 1.225 31 F CB 0.279 39.018 39.000 -0.435 0.000 1.099 31 F HN 0.078 nan 8.300 nan 0.000 0.561 32 P HA 0.059 nan 4.420 nan 0.000 0.274 32 P C -1.190 175.635 177.300 -0.793 0.000 1.231 32 P CA -0.336 62.298 63.100 -0.776 0.000 0.790 32 P CB 0.829 32.104 31.700 -0.708 0.000 0.951 33 D N 2.140 122.286 120.400 -0.422 0.000 2.393 33 D HA 0.129 4.769 4.640 -0.001 0.000 0.232 33 D C 0.478 176.599 176.300 -0.298 0.000 1.192 33 D CA -0.140 53.694 54.000 -0.277 0.000 0.882 33 D CB -0.201 40.527 40.800 -0.121 0.000 1.038 33 D HN 0.233 nan 8.370 nan 0.000 0.499 34 L N 2.721 123.724 121.223 -0.367 0.000 2.741 34 L HA 0.043 4.383 4.340 -0.001 0.000 0.237 34 L C 2.165 178.997 176.870 -0.063 0.000 1.178 34 L CA -0.158 54.432 54.840 -0.417 0.000 0.973 34 L CB -0.139 41.617 42.059 -0.505 0.000 1.255 34 L HN 0.290 nan 8.230 nan 0.000 0.498 35 S N 0.624 116.319 115.700 -0.009 0.000 2.372 35 S HA -0.256 4.214 4.470 -0.001 0.000 0.227 35 S C 1.647 176.289 174.600 0.070 0.000 1.044 35 S CA 1.316 59.537 58.200 0.035 0.000 1.050 35 S CB -0.275 62.942 63.200 0.028 0.000 0.901 35 S HN 0.492 nan 8.310 nan 0.000 0.447 36 K N 0.344 120.813 120.400 0.114 0.000 2.387 36 K HA 0.253 4.572 4.320 -0.001 0.000 0.198 36 K C -0.320 176.335 176.600 0.091 0.000 1.022 36 K CA -0.156 56.181 56.287 0.084 0.000 1.128 36 K CB 0.104 32.632 32.500 0.047 0.000 0.853 36 K HN 0.447 nan 8.250 nan 0.000 0.523 37 H N 1.000 120.057 119.070 -0.021 0.000 2.690 37 H HA 0.099 4.654 4.556 -0.001 0.000 0.365 37 H C -0.092 175.231 175.328 -0.009 0.000 1.142 37 H CA 0.185 56.222 56.048 -0.018 0.000 1.417 37 H CB 0.556 30.298 29.762 -0.033 0.000 1.446 37 H HN 0.049 nan 8.280 nan 0.000 0.599 38 N N 1.959 120.696 118.700 0.062 0.000 2.765 38 N HA 0.057 4.797 4.740 -0.001 0.000 0.277 38 N C -1.533 173.996 175.510 0.031 0.000 1.750 38 N CA -0.495 52.576 53.050 0.035 0.000 0.827 38 N CB -0.049 38.441 38.487 0.004 0.000 1.200 38 N HN 0.727 nan 8.380 nan 0.000 0.494 39 N N -1.419 117.316 118.700 0.058 0.000 2.416 39 N HA 0.210 4.950 4.740 -0.001 0.000 0.276 39 N C 0.745 176.281 175.510 0.043 0.000 1.261 39 N CA -0.830 52.245 53.050 0.041 0.000 0.790 39 N CB 1.234 39.756 38.487 0.059 0.000 1.554 39 N HN -0.255 nan 8.380 nan 0.000 0.481 40 V N 0.116 120.043 119.914 0.021 0.000 2.278 40 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 40 V C 2.406 178.532 176.094 0.053 0.000 1.062 40 V CA 2.164 64.473 62.300 0.014 0.000 1.038 40 V CB -0.705 31.107 31.823 -0.018 0.000 0.646 40 V HN 0.847 nan 8.190 nan 0.000 0.447 41 M N 0.271 119.936 119.600 0.108 0.000 2.082 41 M HA -0.226 4.253 4.480 -0.001 0.000 0.258 41 M C 2.155 178.585 176.300 0.216 0.000 1.069 41 M CA 2.806 58.259 55.300 0.254 0.000 1.102 41 M CB -0.868 31.854 32.600 0.202 0.000 1.336 41 M HN 0.363 nan 8.290 nan 0.000 0.404 42 A N -0.823 122.056 122.820 0.098 0.000 1.898 42 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 42 A C 2.227 179.858 177.584 0.080 0.000 1.181 42 A CA 2.054 54.117 52.037 0.043 0.000 0.620 42 A CB -0.978 18.044 19.000 0.037 0.000 0.819 42 A HN 0.617 nan 8.150 nan 0.000 0.442 43 S N -0.507 115.242 115.700 0.080 0.000 2.442 43 S HA -0.109 4.361 4.470 -0.001 0.000 0.236 43 S C 1.832 176.487 174.600 0.092 0.000 1.007 43 S CA 1.353 59.596 58.200 0.071 0.000 0.965 43 S CB -0.112 63.115 63.200 0.046 0.000 0.773 43 S HN 0.598 nan 8.310 nan 0.000 0.504 44 Q N -0.413 119.464 119.800 0.129 0.000 2.350 44 Q HA 0.332 4.671 4.340 -0.001 0.000 0.225 44 Q C 0.114 176.309 176.000 0.325 0.000 0.878 44 Q CA -0.085 55.801 55.803 0.140 0.000 0.935 44 Q CB -0.135 28.578 28.738 -0.042 0.000 1.099 44 Q HN 0.380 nan 8.270 nan 0.000 0.527 45 L N 2.676 124.152 121.223 0.421 0.000 2.331 45 L HA 0.231 4.571 4.340 -0.001 0.000 0.278 45 L C 0.065 177.147 176.870 0.353 0.000 1.106 45 L CA 0.309 55.425 54.840 0.460 0.000 0.824 45 L CB 0.956 43.194 42.059 0.299 0.000 1.142 45 L HN 0.086 nan 8.230 nan 0.000 0.443 46 T N 0.783 115.535 114.554 0.331 0.000 2.950 46 T HA 0.392 4.741 4.350 -0.001 0.000 0.288 46 T C 0.830 175.590 174.700 0.100 0.000 1.035 46 T CA -0.370 61.849 62.100 0.198 0.000 1.028 46 T CB 1.309 70.236 68.868 0.099 0.000 1.109 46 T HN 0.715 nan 8.240 nan 0.000 0.514 47 K N 0.471 120.690 120.400 -0.303 0.000 2.155 47 K HA -0.071 4.249 4.320 -0.001 0.000 0.203 47 K C 1.483 177.901 176.600 -0.304 0.000 1.052 47 K CA 1.148 56.954 56.287 -0.802 0.000 0.948 47 K CB -0.225 31.613 32.500 -1.103 0.000 0.728 47 K HN 0.554 nan 8.250 nan 0.000 0.448 48 E N 1.647 121.741 120.200 -0.176 0.000 2.058 48 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 48 E C 1.999 178.529 176.600 -0.117 0.000 0.997 48 E CA 1.241 57.567 56.400 -0.123 0.000 0.801 48 E CB -0.251 29.395 29.700 -0.091 0.000 0.746 48 E HN 0.235 nan 8.360 nan 0.000 0.450 49 L N -0.544 120.651 121.223 -0.047 0.000 2.141 49 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 49 L C 2.217 179.021 176.870 -0.110 0.000 1.094 49 L CA 0.924 55.715 54.840 -0.081 0.000 0.763 49 L CB -0.301 41.854 42.059 0.160 0.000 0.908 49 L HN 0.214 nan 8.230 nan 0.000 0.437 50 Y N 1.037 121.331 120.300 -0.009 0.000 2.089 50 Y HA -0.317 4.232 4.550 -0.001 0.000 0.282 50 Y C 2.681 178.576 175.900 -0.009 0.000 1.139 50 Y CA 2.063 60.218 58.100 0.092 0.000 1.123 50 Y CB -0.205 38.459 38.460 0.340 0.000 0.980 50 Y HN 0.176 nan 8.280 nan 0.000 0.493 51 E N 0.280 120.469 120.200 -0.017 0.000 2.114 51 E HA -0.344 4.005 4.350 -0.001 0.000 0.199 51 E C 2.312 178.861 176.600 -0.085 0.000 1.008 51 E CA 1.920 58.288 56.400 -0.053 0.000 0.810 51 E CB -0.255 29.402 29.700 -0.072 0.000 0.739 51 E HN 0.477 nan 8.360 nan 0.000 0.456 52 K N -0.705 119.541 120.400 -0.257 0.000 2.026 52 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 52 K C 1.683 178.024 176.600 -0.431 0.000 1.048 52 K CA 1.705 57.743 56.287 -0.414 0.000 0.929 52 K CB -0.117 31.970 32.500 -0.688 0.000 0.713 52 K HN 0.305 nan 8.250 nan 0.000 0.439 53 Y N -1.957 118.110 120.300 -0.389 0.000 2.497 53 Y HA -0.056 4.494 4.550 -0.001 0.000 0.265 53 Y C 1.798 177.386 175.900 -0.520 0.000 1.111 53 Y CA -0.445 57.331 58.100 -0.539 0.000 1.288 53 Y CB -0.010 37.770 38.460 -1.133 0.000 1.082 53 Y HN 0.253 nan 8.280 nan 0.000 0.536 54 W N 2.595 123.505 121.300 -0.650 0.000 2.269 54 W HA -0.353 4.306 4.660 -0.001 0.000 0.336 54 W C 1.546 177.567 176.519 -0.829 0.000 1.333 54 W CA 2.287 59.218 57.345 -0.691 0.000 1.299 54 W CB -0.614 28.459 29.460 -0.644 0.000 1.126 54 W HN 0.054 nan 8.180 nan 0.000 0.474 55 D N -0.187 119.614 120.400 -0.998 0.000 2.269 55 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 55 D C 0.593 176.317 176.300 -0.959 0.000 0.963 55 D CA 0.951 54.083 54.000 -1.446 0.000 0.864 55 D CB -0.270 40.087 40.800 -0.739 0.000 0.936 55 D HN 0.135 nan 8.370 nan 0.000 0.505 56 K N 0.957 121.085 120.400 -0.453 0.000 2.234 56 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 56 K C -0.957 175.644 176.600 0.000 0.000 1.039 56 K CA -0.201 56.005 56.287 -0.134 0.000 0.928 56 K CB 1.419 33.973 32.500 0.091 0.000 1.039 56 K HN -0.274 nan 8.250 nan 0.000 0.470 57 V N 3.076 122.989 119.914 -0.002 0.000 2.709 57 V HA 0.167 4.287 4.120 -0.001 0.000 0.308 57 V C 0.261 176.376 176.094 0.035 0.000 1.062 57 V CA -1.019 61.333 62.300 0.087 0.000 0.901 57 V CB 1.801 33.681 31.823 0.094 0.000 1.003 57 V HN 1.013 nan 8.190 nan 0.000 0.425 58 T N 2.224 116.824 114.554 0.076 0.000 2.802 58 T HA 0.202 4.552 4.350 -0.001 0.000 0.305 58 T C -1.579 173.062 174.700 -0.098 0.000 1.053 58 T CA -0.972 61.112 62.100 -0.026 0.000 1.058 58 T CB 0.881 69.812 68.868 0.106 0.000 0.988 58 T HN 0.475 nan 8.240 nan 0.000 0.539 59 P HA -0.051 nan 4.420 nan 0.000 0.218 59 P C 1.085 178.334 177.300 -0.086 0.000 1.146 59 P CA 0.927 63.857 63.100 -0.284 0.000 0.813 59 P CB -0.023 31.293 31.700 -0.641 0.000 0.778 60 N N -1.576 117.137 118.700 0.021 0.000 2.398 60 N HA 0.052 4.791 4.740 -0.001 0.000 0.188 60 N C 1.203 176.769 175.510 0.093 0.000 1.122 60 N CA 1.074 54.183 53.050 0.098 0.000 0.866 60 N CB 0.135 38.728 38.487 0.176 0.000 0.970 60 N HN 0.152 nan 8.380 nan 0.000 0.462 61 G N 0.582 109.433 108.800 0.085 0.000 2.141 61 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 61 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 61 G C 0.058 175.047 174.900 0.147 0.000 0.982 61 G CA -0.119 45.046 45.100 0.107 0.000 0.662 61 G HN 0.174 nan 8.290 nan 0.000 0.527 62 V N 2.342 122.361 119.914 0.175 0.000 2.521 62 V HA 0.515 4.635 4.120 -0.001 0.000 0.286 62 V C 1.239 177.506 176.094 0.289 0.000 1.034 62 V CA 0.686 63.121 62.300 0.225 0.000 1.045 62 V CB 1.026 33.007 31.823 0.262 0.000 0.974 62 V HN 0.751 nan 8.190 nan 0.000 0.480 63 T N 1.935 116.646 114.554 0.261 0.000 2.943 63 T HA 0.388 4.738 4.350 -0.001 0.000 0.284 63 T C 0.726 175.509 174.700 0.139 0.000 1.015 63 T CA -0.481 61.775 62.100 0.260 0.000 1.042 63 T CB 1.105 70.158 68.868 0.309 0.000 1.055 63 T HN 0.324 nan 8.240 nan 0.000 0.500 64 F N 1.327 121.106 119.950 -0.285 0.000 2.126 64 F HA -0.088 4.438 4.527 -0.001 0.000 0.299 64 F C 1.916 177.551 175.800 -0.275 0.000 1.096 64 F CA 1.749 59.324 58.000 -0.709 0.000 1.255 64 F CB -0.474 38.039 39.000 -0.812 0.000 0.997 64 F HN 0.662 nan 8.300 nan 0.000 0.479 65 D N 0.066 120.439 120.400 -0.045 0.000 2.178 65 D HA -0.181 4.459 4.640 -0.001 0.000 0.201 65 D C 2.164 178.425 176.300 -0.066 0.000 0.980 65 D CA 1.104 55.084 54.000 -0.032 0.000 0.842 65 D CB -0.224 40.706 40.800 0.217 0.000 0.948 65 D HN 0.170 nan 8.370 nan 0.000 0.472 66 K N 1.099 121.503 120.400 0.008 0.000 2.063 66 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 66 K C 2.016 178.609 176.600 -0.012 0.000 1.048 66 K CA 1.202 57.505 56.287 0.027 0.000 0.928 66 K CB -0.758 31.791 32.500 0.080 0.000 0.713 66 K HN 0.122 nan 8.250 nan 0.000 0.442 67 C N 0.217 119.475 119.300 -0.069 0.000 2.440 67 C HA 0.022 4.482 4.460 -0.001 0.000 0.278 67 C C 2.453 177.344 174.990 -0.163 0.000 1.295 67 C CA 0.720 59.714 59.018 -0.040 0.000 1.738 67 C CB -0.950 26.809 27.740 0.032 0.000 1.987 67 C HN 0.700 nan 8.230 nan 0.000 0.492 68 I N -0.889 119.447 120.570 -0.390 0.000 3.427 68 I HA 0.045 4.215 4.170 -0.001 0.000 0.288 68 I C 2.306 178.305 176.117 -0.197 0.000 1.249 68 I CA 0.825 61.897 61.300 -0.379 0.000 1.421 68 I CB -0.714 36.866 38.000 -0.699 0.000 1.086 68 I HN 0.091 nan 8.210 nan 0.000 0.448 69 Q N 1.765 121.487 119.800 -0.130 0.000 2.133 69 Q HA -0.269 4.071 4.340 -0.001 0.000 0.208 69 Q C 2.358 178.346 176.000 -0.020 0.000 0.991 69 Q CA 3.008 58.779 55.803 -0.052 0.000 0.867 69 Q CB -0.846 27.896 28.738 0.007 0.000 0.911 69 Q HN 0.603 nan 8.270 nan 0.000 0.417 70 T N -1.779 112.769 114.554 -0.010 0.000 2.867 70 T HA -0.053 4.297 4.350 -0.001 0.000 0.268 70 T C 1.577 176.291 174.700 0.023 0.000 1.057 70 T CA 1.481 63.589 62.100 0.013 0.000 1.136 70 T CB -0.547 68.332 68.868 0.019 0.000 0.874 70 T HN 0.493 nan 8.240 nan 0.000 0.466 71 G N 0.689 109.497 108.800 0.013 0.000 2.394 71 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.214 71 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.214 71 G C 1.697 176.671 174.900 0.124 0.000 1.176 71 G CA 0.957 46.090 45.100 0.054 0.000 0.786 71 G HN 0.482 nan 8.290 nan 0.000 0.533 72 V N 1.782 121.709 119.914 0.023 0.000 2.324 72 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 72 V C 2.283 178.503 176.094 0.210 0.000 1.060 72 V CA 2.242 64.570 62.300 0.048 0.000 1.042 72 V CB -0.405 31.365 31.823 -0.088 0.000 0.650 72 V HN 0.280 nan 8.190 nan 0.000 0.450 73 D N -0.466 119.986 120.400 0.086 0.000 2.347 73 D HA 0.009 4.649 4.640 -0.001 0.000 0.213 73 D C 0.714 177.026 176.300 0.021 0.000 0.985 73 D CA 0.538 54.568 54.000 0.049 0.000 0.879 73 D CB -0.123 40.693 40.800 0.027 0.000 0.919 73 D HN 0.447 nan 8.370 nan 0.000 0.526 74 N N 1.256 119.972 118.700 0.026 0.000 2.841 74 N HA 0.119 4.859 4.740 -0.001 0.000 0.257 74 N C -2.020 173.444 175.510 -0.077 0.000 1.396 74 N CA -0.945 52.095 53.050 -0.016 0.000 0.823 74 N CB 2.340 40.839 38.487 0.020 0.000 1.162 74 N HN 0.015 nan 8.380 nan 0.000 0.503 75 P HA -0.019 nan 4.420 nan 0.000 0.225 75 P C 1.016 178.187 177.300 -0.216 0.000 1.156 75 P CA 0.882 63.619 63.100 -0.605 0.000 0.787 75 P CB 0.632 31.683 31.700 -1.082 0.000 0.802 76 G N 0.735 109.476 108.800 -0.098 0.000 2.633 76 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.263 76 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.263 76 G C -0.382 174.521 174.900 0.005 0.000 1.310 76 G CA -0.140 44.964 45.100 0.008 0.000 0.914 76 G HN 0.349 nan 8.290 nan 0.000 0.569 77 N N -0.588 118.154 118.700 0.070 0.000 2.701 77 N HA 0.401 5.141 4.740 -0.001 0.000 0.290 77 N C 1.351 176.871 175.510 0.016 0.000 1.338 77 N CA -0.107 52.987 53.050 0.074 0.000 0.799 77 N CB 1.321 39.936 38.487 0.215 0.000 1.491 77 N HN 0.824 nan 8.380 nan 0.000 0.540 78 K N -0.449 119.888 120.400 -0.105 0.000 2.280 78 K HA 0.022 4.342 4.320 -0.001 0.000 0.202 78 K C 0.912 177.350 176.600 -0.271 0.000 1.047 78 K CA 1.537 57.677 56.287 -0.245 0.000 0.942 78 K CB -0.240 32.022 32.500 -0.395 0.000 0.739 78 K HN 0.259 nan 8.250 nan 0.000 0.457 79 F N 0.507 120.491 119.950 0.057 0.000 2.187 79 F HA 0.078 4.604 4.527 -0.000 0.000 0.295 79 F C 1.501 177.396 175.800 0.158 0.000 1.091 79 F CA 0.246 58.292 58.000 0.077 0.000 1.308 79 F CB -0.453 38.576 39.000 0.048 0.000 1.030 79 F HN -0.061 nan 8.300 nan 0.000 0.487 80 Y N 0.276 120.668 120.300 0.153 0.000 2.295 80 Y HA 0.430 4.979 4.550 -0.001 0.000 0.331 80 Y C 1.188 177.112 175.900 0.040 0.000 1.311 80 Y CA -1.020 57.129 58.100 0.081 0.000 1.430 80 Y CB 0.504 38.997 38.460 0.054 0.000 1.339 80 Y HN -0.037 nan 8.280 nan 0.000 0.552 81 G N 2.714 111.332 108.800 -0.304 0.000 2.614 81 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.239 81 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.239 81 G C -0.986 173.788 174.900 -0.211 0.000 1.240 81 G CA -0.544 44.383 45.100 -0.288 0.000 0.842 81 G HN 0.633 nan 8.290 nan 0.000 0.584 82 K N 1.119 121.444 120.400 -0.124 0.000 2.378 82 K HA 0.128 4.448 4.320 -0.001 0.000 0.288 82 K C 0.288 176.824 176.600 -0.107 0.000 1.057 82 K CA -0.389 55.849 56.287 -0.081 0.000 0.971 82 K CB 0.300 32.773 32.500 -0.046 0.000 0.975 82 K HN 0.208 nan 8.250 nan 0.000 0.475 83 K N 2.019 122.366 120.400 -0.088 0.000 2.362 83 K HA 0.135 4.455 4.320 -0.001 0.000 0.245 83 K C 1.147 177.718 176.600 -0.048 0.000 1.040 83 K CA -0.399 55.839 56.287 -0.081 0.000 0.961 83 K CB 0.521 32.988 32.500 -0.054 0.000 1.252 83 K HN 0.521 nan 8.250 nan 0.000 0.503 84 T N -0.207 114.320 114.554 -0.044 0.000 2.809 84 T HA 0.017 4.366 4.350 -0.001 0.000 0.260 84 T C 1.101 175.810 174.700 0.014 0.000 1.039 84 T CA 1.431 63.514 62.100 -0.028 0.000 1.141 84 T CB -0.311 68.531 68.868 -0.044 0.000 0.869 84 T HN 0.796 nan 8.240 nan 0.000 0.437 85 G N 0.848 109.660 108.800 0.019 0.000 2.184 85 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 85 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 85 G C 0.415 175.339 174.900 0.040 0.000 0.975 85 G CA 0.433 45.557 45.100 0.039 0.000 0.642 85 G HN 1.002 nan 8.290 nan 0.000 0.536 86 C N -2.476 116.857 119.300 0.054 0.000 3.340 86 C HA 0.961 5.420 4.460 -0.001 0.000 0.333 86 C C -0.199 174.809 174.990 0.029 0.000 1.464 86 C CA -0.733 58.325 59.018 0.067 0.000 1.337 86 C CB 1.918 29.772 27.740 0.189 0.000 1.740 86 C HN 0.997 nan 8.230 nan 0.000 0.450 87 V N -0.240 119.699 119.914 0.041 0.000 3.178 87 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 87 V C -1.494 174.605 176.094 0.008 0.000 1.262 87 V CA -0.325 61.956 62.300 -0.032 0.000 1.030 87 V CB 2.302 34.143 31.823 0.031 0.000 1.074 87 V HN 0.863 nan 8.190 nan 0.000 0.438 88 F N 1.569 121.589 119.950 0.117 0.000 2.415 88 F HA 0.519 5.046 4.527 -0.001 0.000 0.348 88 F C 1.336 177.199 175.800 0.104 0.000 1.119 88 F CA 0.093 58.150 58.000 0.096 0.000 1.069 88 F CB 2.078 41.056 39.000 -0.036 0.000 1.124 88 F HN 0.660 nan 8.300 nan 0.000 0.472 89 G N 1.486 110.502 108.800 0.360 0.000 2.408 89 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.215 89 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.215 89 G C -0.244 174.780 174.900 0.207 0.000 1.156 89 G CA 0.687 45.937 45.100 0.249 0.000 0.793 89 G HN 0.664 nan 8.290 nan 0.000 0.535 90 D N -2.322 118.200 120.400 0.203 0.000 2.825 90 D HA 0.108 4.748 4.640 -0.001 0.000 0.327 90 D C 1.088 177.368 176.300 -0.033 0.000 1.277 90 D CA -0.166 53.899 54.000 0.109 0.000 0.950 90 D CB -0.040 40.862 40.800 0.170 0.000 1.438 90 D HN 0.193 nan 8.370 nan 0.000 0.526 91 E N -0.543 119.543 120.200 -0.189 0.000 2.204 91 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 91 E C 0.942 177.327 176.600 -0.357 0.000 0.990 91 E CA 1.096 57.280 56.400 -0.360 0.000 0.821 91 E CB -0.552 28.859 29.700 -0.481 0.000 0.750 91 E HN 0.572 nan 8.360 nan 0.000 0.477 92 Y N 1.193 121.457 120.300 -0.060 0.000 2.519 92 Y HA 0.055 4.604 4.550 -0.001 0.000 0.287 92 Y C 2.611 178.451 175.900 -0.101 0.000 1.128 92 Y CA 0.522 58.578 58.100 -0.073 0.000 1.282 92 Y CB 0.357 38.787 38.460 -0.050 0.000 1.027 92 Y HN 0.036 nan 8.280 nan 0.000 0.551 93 S N -0.199 115.560 115.700 0.098 0.000 2.356 93 S HA -0.247 4.223 4.470 -0.001 0.000 0.223 93 S C 1.769 176.517 174.600 0.247 0.000 1.032 93 S CA 1.458 59.800 58.200 0.238 0.000 1.005 93 S CB -0.623 62.879 63.200 0.504 0.000 0.867 93 S HN 0.611 nan 8.310 nan 0.000 0.449 94 Y N 2.484 122.676 120.300 -0.180 0.000 2.053 94 Y HA -0.240 4.310 4.550 -0.001 0.000 0.277 94 Y C 2.434 178.375 175.900 0.068 0.000 1.159 94 Y CA 2.042 60.065 58.100 -0.129 0.000 1.125 94 Y CB -0.382 37.755 38.460 -0.538 0.000 0.969 94 Y HN 0.177 nan 8.280 nan 0.000 0.492 95 E N -0.189 119.896 120.200 -0.191 0.000 2.033 95 E HA -0.294 4.056 4.350 -0.001 0.000 0.199 95 E C 2.389 178.819 176.600 -0.284 0.000 1.011 95 E CA 1.747 58.001 56.400 -0.243 0.000 0.815 95 E CB -0.895 28.785 29.700 -0.033 0.000 0.755 95 E HN 0.576 nan 8.360 nan 0.000 0.451 96 C N -0.223 118.867 119.300 -0.350 0.000 2.396 96 C HA -0.183 4.276 4.460 -0.001 0.000 0.277 96 C C 1.735 176.222 174.990 -0.839 0.000 1.231 96 C CA 0.903 59.532 59.018 -0.649 0.000 1.775 96 C CB -1.070 25.992 27.740 -1.129 0.000 2.036 96 C HN 0.387 nan 8.230 nan 0.000 0.484 97 Y N -0.688 119.428 120.300 -0.306 0.000 2.669 97 Y HA 0.214 4.764 4.550 -0.001 0.000 0.302 97 Y C 1.541 177.272 175.900 -0.282 0.000 1.000 97 Y CA -0.367 57.217 58.100 -0.860 0.000 1.222 97 Y CB -0.300 37.916 38.460 -0.407 0.000 1.209 97 Y HN 0.174 nan 8.280 nan 0.000 0.571 98 K N 1.439 121.762 120.400 -0.129 0.000 2.057 98 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 98 K C 1.866 178.538 176.600 0.120 0.000 1.050 98 K CA 1.795 57.995 56.287 -0.144 0.000 0.935 98 K CB 0.177 32.504 32.500 -0.287 0.000 0.715 98 K HN 0.514 nan 8.250 nan 0.000 0.439 99 E N -0.356 119.997 120.200 0.256 0.000 2.118 99 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 99 E C 1.803 178.589 176.600 0.310 0.000 0.992 99 E CA 1.230 57.798 56.400 0.280 0.000 0.804 99 E CB -0.187 29.688 29.700 0.291 0.000 0.741 99 E HN 0.364 nan 8.360 nan 0.000 0.458 100 F N -0.009 120.100 119.950 0.266 0.000 2.084 100 F HA -0.147 4.380 4.527 -0.001 0.000 0.296 100 F C 1.668 177.555 175.800 0.145 0.000 1.111 100 F CA 1.346 59.447 58.000 0.168 0.000 1.224 100 F CB -0.403 38.666 39.000 0.115 0.000 0.991 100 F HN 0.008 nan 8.300 nan 0.000 0.471 101 F N 1.233 121.225 119.950 0.069 0.000 2.163 101 F HA -0.115 4.411 4.527 -0.001 0.000 0.297 101 F C 2.343 178.196 175.800 0.088 0.000 1.094 101 F CA 1.551 59.568 58.000 0.027 0.000 1.290 101 F CB -1.090 38.152 39.000 0.403 0.000 1.017 101 F HN -0.036 nan 8.300 nan 0.000 0.483 102 D N 0.317 120.939 120.400 0.369 0.000 2.172 102 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 102 D C 2.164 178.562 176.300 0.162 0.000 0.999 102 D CA 1.228 55.406 54.000 0.297 0.000 0.856 102 D CB -0.252 40.698 40.800 0.250 0.000 0.934 102 D HN 0.262 nan 8.370 nan 0.000 0.453 103 K N 0.063 120.499 120.400 0.060 0.000 2.026 103 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 103 K C 2.439 179.021 176.600 -0.030 0.000 1.048 103 K CA 1.035 57.324 56.287 0.002 0.000 0.929 103 K CB -0.506 31.969 32.500 -0.040 0.000 0.713 103 K HN 0.233 nan 8.250 nan 0.000 0.439 104 C N 1.207 120.431 119.300 -0.126 0.000 2.432 104 C HA -0.082 4.378 4.460 -0.001 0.000 0.277 104 C C 2.704 177.712 174.990 0.030 0.000 1.249 104 C CA 0.381 59.343 59.018 -0.093 0.000 1.725 104 C CB -0.829 26.817 27.740 -0.157 0.000 2.028 104 C HN 0.394 nan 8.230 nan 0.000 0.477 105 I N 0.694 121.348 120.570 0.140 0.000 2.226 105 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 105 I C 2.724 178.973 176.117 0.221 0.000 1.100 105 I CA 1.768 63.212 61.300 0.240 0.000 1.374 105 I CB -0.545 37.636 38.000 0.302 0.000 1.057 105 I HN 0.489 nan 8.210 nan 0.000 0.413 106 E N 0.831 121.130 120.200 0.166 0.000 2.107 106 E HA -0.268 4.082 4.350 -0.001 0.000 0.191 106 E C 2.088 178.698 176.600 0.017 0.000 0.982 106 E CA 1.045 57.526 56.400 0.134 0.000 0.809 106 E CB 0.077 29.849 29.700 0.120 0.000 0.756 106 E HN 0.432 nan 8.360 nan 0.000 0.459 107 E N 0.317 120.506 120.200 -0.019 0.000 2.051 107 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 107 E C 2.082 178.553 176.600 -0.215 0.000 0.991 107 E CA 1.266 57.617 56.400 -0.083 0.000 0.799 107 E CB -0.033 29.641 29.700 -0.043 0.000 0.748 107 E HN 0.324 nan 8.360 nan 0.000 0.449 108 I N -0.472 119.980 120.570 -0.197 0.000 2.202 108 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 108 I C 1.652 177.472 176.117 -0.495 0.000 1.091 108 I CA 1.385 62.468 61.300 -0.361 0.000 1.368 108 I CB -0.106 37.644 38.000 -0.417 0.000 1.058 108 I HN 0.188 nan 8.210 nan 0.000 0.410 109 H N -1.889 117.092 119.070 -0.147 0.000 2.827 109 H HA 0.173 4.729 4.556 -0.001 0.000 0.269 109 H C -0.250 175.193 175.328 0.193 0.000 1.031 109 H CA -0.142 55.907 56.048 0.001 0.000 1.202 109 H CB 0.347 30.104 29.762 -0.008 0.000 1.511 109 H HN 0.258 nan 8.280 nan 0.000 0.517 110 H N -1.240 118.039 119.070 0.349 0.000 2.713 110 H HA -0.226 4.330 4.556 -0.001 0.000 0.311 110 H C -0.903 174.616 175.328 0.319 0.000 1.175 110 H CA 0.709 56.922 56.048 0.277 0.000 1.143 110 H CB -2.029 27.873 29.762 0.233 0.000 1.434 110 H HN 0.313 nan 8.280 nan 0.000 0.418 111 F N 1.464 121.535 119.950 0.202 0.000 2.460 111 F HA 0.409 4.936 4.527 -0.001 0.000 0.341 111 F C -0.308 175.562 175.800 0.117 0.000 1.130 111 F CA -1.028 57.062 58.000 0.151 0.000 0.962 111 F CB 0.759 39.832 39.000 0.122 0.000 1.171 111 F HN -0.149 nan 8.300 nan 0.000 0.436 112 K N 6.267 126.550 120.400 -0.195 0.000 2.090 112 K HA 0.319 4.639 4.320 -0.001 0.000 0.250 112 K C -2.001 174.518 176.600 -0.135 0.000 1.004 112 K CA -1.699 54.531 56.287 -0.095 0.000 0.919 112 K CB 0.726 33.173 32.500 -0.088 0.000 1.045 112 K HN 0.292 nan 8.250 nan 0.000 0.471 113 P HA -0.139 nan 4.420 nan 0.000 0.226 113 P C 0.762 178.055 177.300 -0.011 0.000 1.146 113 P CA 1.221 64.349 63.100 0.048 0.000 0.773 113 P CB 0.135 31.883 31.700 0.080 0.000 0.772 114 S N -3.583 112.068 115.700 -0.081 0.000 2.540 114 S HA 0.109 4.579 4.470 -0.001 0.000 0.218 114 S C 0.579 175.083 174.600 -0.161 0.000 0.977 114 S CA -0.423 57.727 58.200 -0.084 0.000 0.918 114 S CB -0.315 62.849 63.200 -0.059 0.000 0.806 114 S HN -0.049 nan 8.310 nan 0.000 0.496 115 D N 2.871 123.054 120.400 -0.362 0.000 2.312 115 D HA 0.381 5.021 4.640 -0.001 0.000 0.248 115 D C -0.222 175.877 176.300 -0.334 0.000 1.086 115 D CA -0.054 53.607 54.000 -0.565 0.000 0.948 115 D CB 1.286 41.270 40.800 -1.359 0.000 1.162 115 D HN 0.537 nan 8.370 nan 0.000 0.446 116 K N 0.066 120.455 120.400 -0.019 0.000 2.507 116 K HA 0.360 4.679 4.320 -0.001 0.000 0.251 116 K C -0.817 176.007 176.600 0.373 0.000 0.943 116 K CA -0.917 55.499 56.287 0.215 0.000 0.794 116 K CB 1.663 34.213 32.500 0.083 0.000 1.188 116 K HN 0.283 nan 8.250 nan 0.000 0.428 117 H N 4.199 123.440 119.070 0.285 0.000 2.767 117 H HA 0.237 4.793 4.556 -0.001 0.000 0.316 117 H C -2.087 173.281 175.328 0.066 0.000 1.059 117 H CA -1.261 54.853 56.048 0.110 0.000 1.461 117 H CB 0.928 30.625 29.762 -0.109 0.000 1.475 117 H HN 0.508 nan 8.280 nan 0.000 0.531 118 P HA 0.121 nan 4.420 nan 0.000 0.271 118 P C -0.587 176.500 177.300 -0.355 0.000 1.244 118 P CA -0.508 62.408 63.100 -0.307 0.000 0.793 118 P CB 0.550 32.135 31.700 -0.192 0.000 0.984 119 A N 1.887 124.629 122.820 -0.131 0.000 2.466 119 A HA 0.336 4.656 4.320 -0.001 0.000 0.238 119 A C -1.959 175.615 177.584 -0.018 0.000 1.074 119 A CA -0.890 51.116 52.037 -0.051 0.000 0.774 119 A CB -1.739 17.244 19.000 -0.028 0.000 1.015 119 A HN 0.424 nan 8.150 nan 0.000 0.498 120 P HA 0.169 nan 4.420 nan 0.000 0.266 120 P C -0.925 176.443 177.300 0.114 0.000 1.195 120 P CA 0.354 63.550 63.100 0.159 0.000 0.768 120 P CB 0.458 32.289 31.700 0.218 0.000 0.838 121 D N 2.789 123.282 120.400 0.154 0.000 2.389 121 D HA 0.207 4.846 4.640 -0.001 0.000 0.256 121 D C -0.479 175.956 176.300 0.225 0.000 1.239 121 D CA -0.246 53.843 54.000 0.148 0.000 0.925 121 D CB 0.206 41.081 40.800 0.126 0.000 1.145 121 D HN 0.156 nan 8.370 nan 0.000 0.542 122 L N 2.480 123.810 121.223 0.179 0.000 2.984 122 L HA 0.256 4.596 4.340 -0.001 0.000 0.246 122 L C 0.439 177.359 176.870 0.083 0.000 1.268 122 L CA -0.237 54.706 54.840 0.172 0.000 1.054 122 L CB 0.318 42.429 42.059 0.087 0.000 1.393 122 L HN 0.189 nan 8.230 nan 0.000 0.532 123 D N 0.096 120.562 120.400 0.112 0.000 2.483 123 D HA -0.003 4.637 4.640 -0.001 0.000 0.220 123 D C 1.507 177.842 176.300 0.058 0.000 1.173 123 D CA -0.259 53.761 54.000 0.034 0.000 0.964 123 D CB 0.535 41.340 40.800 0.008 0.000 1.046 123 D HN 0.444 nan 8.370 nan 0.000 0.517 124 H N 1.514 120.523 119.070 -0.102 0.000 2.543 124 H HA -0.002 4.554 4.556 -0.001 0.000 0.286 124 H C 0.848 176.212 175.328 0.060 0.000 1.037 124 H CA 0.834 56.840 56.048 -0.070 0.000 1.250 124 H CB 0.085 29.593 29.762 -0.424 0.000 1.373 124 H HN 0.165 nan 8.280 nan 0.000 0.580 125 N N 0.883 119.331 118.700 -0.421 0.000 2.494 125 N HA -0.056 4.684 4.740 -0.001 0.000 0.182 125 N C 0.796 176.266 175.510 -0.067 0.000 1.076 125 N CA 0.731 53.624 53.050 -0.262 0.000 0.908 125 N CB 0.113 38.423 38.487 -0.296 0.000 0.967 125 N HN 0.596 nan 8.380 nan 0.000 0.449 126 K N 0.186 120.585 120.400 -0.002 0.000 2.404 126 K HA 0.150 4.470 4.320 -0.001 0.000 0.194 126 K C 0.506 177.160 176.600 0.089 0.000 1.023 126 K CA -0.182 56.131 56.287 0.043 0.000 1.094 126 K CB 0.839 33.367 32.500 0.047 0.000 0.841 126 K HN 0.079 nan 8.250 nan 0.000 0.523 127 L N 2.623 123.938 121.223 0.154 0.000 2.455 127 L HA 0.081 4.421 4.340 -0.001 0.000 0.272 127 L C -0.417 176.504 176.870 0.084 0.000 1.174 127 L CA 0.349 55.281 54.840 0.154 0.000 0.869 127 L CB 0.879 43.110 42.059 0.287 0.000 1.130 127 L HN -0.154 nan 8.230 nan 0.000 0.474 128 V N 3.569 123.512 119.914 0.049 0.000 2.370 128 V HA 0.419 4.539 4.120 -0.001 0.000 0.283 128 V C 0.766 176.859 176.094 -0.001 0.000 1.023 128 V CA -0.146 62.166 62.300 0.020 0.000 0.857 128 V CB 1.059 32.889 31.823 0.012 0.000 0.985 128 V HN 1.048 nan 8.190 nan 0.000 0.443 129 G N 3.953 112.737 108.800 -0.027 0.000 2.367 129 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.295 129 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.295 129 G C 0.559 175.353 174.900 -0.178 0.000 1.019 129 G CA 0.095 45.137 45.100 -0.095 0.000 1.224 129 G HN 1.462 nan 8.290 nan 0.000 0.510 130 G N -0.815 107.908 108.800 -0.129 0.000 3.949 130 G HA2 0.525 4.484 3.960 -0.001 0.000 0.295 130 G HA3 0.525 4.484 3.960 -0.001 0.000 0.295 130 G C 0.086 174.828 174.900 -0.263 0.000 1.286 130 G CA 0.118 45.119 45.100 -0.164 0.000 1.171 130 G HN 0.963 nan 8.290 nan 0.000 0.586 131 V N 0.934 120.570 119.914 -0.464 0.000 2.409 131 V HA 0.606 4.726 4.120 -0.001 0.000 0.291 131 V C -0.808 174.996 176.094 -0.483 0.000 1.020 131 V CA -0.809 61.315 62.300 -0.293 0.000 0.848 131 V CB 0.816 32.562 31.823 -0.129 0.000 0.990 131 V HN 0.222 nan 8.190 nan 0.000 0.430 132 F N 0.982 120.965 119.950 0.055 0.000 2.538 132 F HA 0.485 5.012 4.527 -0.001 0.000 0.325 132 F C 0.746 176.602 175.800 0.093 0.000 1.066 132 F CA -1.083 56.958 58.000 0.067 0.000 0.946 132 F CB 1.345 40.391 39.000 0.077 0.000 1.199 132 F HN 0.422 nan 8.300 nan 0.000 0.473 133 E N 1.270 121.661 120.200 0.319 0.000 2.558 133 E HA -0.096 4.254 4.350 -0.001 0.000 0.255 133 E C 0.007 176.762 176.600 0.258 0.000 0.968 133 E CA 0.202 56.767 56.400 0.275 0.000 0.939 133 E CB 0.340 30.271 29.700 0.386 0.000 0.921 133 E HN 0.516 nan 8.360 nan 0.000 0.477 134 D N 2.834 123.332 120.400 0.164 0.000 2.221 134 D HA -0.199 4.441 4.640 -0.001 0.000 0.204 134 D C 1.636 177.982 176.300 0.076 0.000 0.982 134 D CA 1.141 55.210 54.000 0.116 0.000 0.857 134 D CB 0.054 40.901 40.800 0.078 0.000 0.934 134 D HN 0.405 nan 8.370 nan 0.000 0.475 135 K N -0.843 119.586 120.400 0.049 0.000 2.152 135 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 135 K C 1.415 177.870 176.600 -0.242 0.000 1.048 135 K CA 1.237 57.460 56.287 -0.106 0.000 0.933 135 K CB -0.037 32.362 32.500 -0.169 0.000 0.721 135 K HN 0.249 nan 8.250 nan 0.000 0.447 136 Y N -0.522 119.823 120.300 0.076 0.000 2.382 136 Y HA 0.149 4.699 4.550 -0.001 0.000 0.292 136 Y C 0.421 176.348 175.900 0.045 0.000 1.151 136 Y CA -0.189 57.948 58.100 0.063 0.000 1.198 136 Y CB 0.773 39.274 38.460 0.068 0.000 1.195 136 Y HN -0.274 nan 8.280 nan 0.000 0.530 137 V N 2.702 122.741 119.914 0.209 0.000 2.333 137 V HA 0.132 4.252 4.120 -0.001 0.000 0.274 137 V C 0.342 176.502 176.094 0.110 0.000 1.028 137 V CA -0.600 61.772 62.300 0.121 0.000 0.851 137 V CB 1.279 33.148 31.823 0.076 0.000 1.000 137 V HN 0.226 nan 8.190 nan 0.000 0.456 138 K N 2.539 122.997 120.400 0.097 0.000 2.305 138 K HA 0.157 4.477 4.320 -0.001 0.000 0.199 138 K C 0.705 177.334 176.600 0.049 0.000 1.047 138 K CA 0.573 56.907 56.287 0.077 0.000 0.976 138 K CB 0.282 32.835 32.500 0.089 0.000 0.765 138 K HN 0.805 nan 8.250 nan 0.000 0.474 139 S N -0.890 114.823 115.700 0.021 0.000 2.595 139 S HA 0.527 4.997 4.470 -0.001 0.000 0.270 139 S C -0.570 173.985 174.600 -0.076 0.000 1.145 139 S CA -1.190 56.976 58.200 -0.056 0.000 0.825 139 S CB 1.191 64.291 63.200 -0.168 0.000 1.107 139 S HN 0.235 nan 8.310 nan 0.000 0.461 140 C N 0.091 119.360 119.300 -0.052 0.000 3.080 140 C HA 1.041 5.501 4.460 -0.001 0.000 0.307 140 C C -0.601 174.363 174.990 -0.044 0.000 1.311 140 C CA -0.876 58.117 59.018 -0.042 0.000 1.533 140 C CB 1.160 28.918 27.740 0.031 0.000 1.970 140 C HN 1.452 nan 8.230 nan 0.000 0.467 141 R N 0.379 120.851 120.500 -0.047 0.000 2.733 141 R HA 0.884 5.224 4.340 -0.001 0.000 0.272 141 R C -2.111 174.139 176.300 -0.084 0.000 1.029 141 R CA -0.810 55.267 56.100 -0.039 0.000 0.888 141 R CB 1.245 31.517 30.300 -0.046 0.000 1.251 141 R HN 0.769 nan 8.270 nan 0.000 0.464 142 I N 1.271 121.766 120.570 -0.124 0.000 2.534 142 I HA 0.459 4.628 4.170 -0.001 0.000 0.288 142 I C -0.846 175.106 176.117 -0.274 0.000 1.077 142 I CA -0.948 60.146 61.300 -0.342 0.000 1.051 142 I CB 2.296 39.873 38.000 -0.705 0.000 1.234 142 I HN 0.720 nan 8.210 nan 0.000 0.425 143 R N 5.150 125.530 120.500 -0.200 0.000 2.686 143 R HA 0.904 5.243 4.340 -0.001 0.000 0.286 143 R C -0.924 175.403 176.300 0.045 0.000 0.969 143 R CA -0.554 55.540 56.100 -0.010 0.000 0.898 143 R CB 1.889 32.148 30.300 -0.067 0.000 1.183 143 R HN 0.795 nan 8.270 nan 0.000 0.456 144 C N -0.026 119.399 119.300 0.207 0.000 3.044 144 C HA 0.991 5.451 4.460 -0.001 0.000 0.315 144 C C 0.098 175.104 174.990 0.027 0.000 1.320 144 C CA -0.551 58.543 59.018 0.127 0.000 1.582 144 C CB 1.316 29.198 27.740 0.237 0.000 2.039 144 C HN 1.049 nan 8.230 nan 0.000 0.466 145 G N 1.355 110.150 108.800 -0.010 0.000 2.452 145 G HA2 0.746 4.706 3.960 -0.001 0.000 0.324 145 G HA3 0.746 4.706 3.960 -0.001 0.000 0.324 145 G C -1.153 173.717 174.900 -0.051 0.000 1.214 145 G CA -0.449 44.634 45.100 -0.028 0.000 0.947 145 G HN 0.814 nan 8.290 nan 0.000 0.478 146 R N 0.403 120.875 120.500 -0.048 0.000 2.795 146 R HA 0.724 5.064 4.340 -0.001 0.000 0.275 146 R C -0.829 175.492 176.300 0.034 0.000 0.981 146 R CA -0.746 55.333 56.100 -0.036 0.000 0.917 146 R CB 2.113 32.352 30.300 -0.101 0.000 1.202 146 R HN 0.524 nan 8.270 nan 0.000 0.469 147 S N 0.008 115.760 115.700 0.088 0.000 2.600 147 S HA 0.496 4.966 4.470 -0.001 0.000 0.300 147 S C -0.503 174.246 174.600 0.249 0.000 1.087 147 S CA -0.737 57.575 58.200 0.186 0.000 0.965 147 S CB 2.314 65.543 63.200 0.050 0.000 1.089 147 S HN 0.244 nan 8.310 nan 0.000 0.496 148 V N 2.869 123.010 119.914 0.378 0.000 2.385 148 V HA 0.285 4.405 4.120 -0.001 0.000 0.269 148 V C 0.386 176.552 176.094 0.121 0.000 1.043 148 V CA -0.659 61.727 62.300 0.142 0.000 0.906 148 V CB 0.737 32.547 31.823 -0.022 0.000 0.995 148 V HN 0.770 nan 8.190 nan 0.000 0.467 149 K N 3.760 124.207 120.400 0.078 0.000 2.561 149 K HA 0.258 4.578 4.320 -0.001 0.000 0.280 149 K C 1.241 177.846 176.600 0.008 0.000 0.975 149 K CA 1.486 57.787 56.287 0.023 0.000 1.024 149 K CB 0.012 32.515 32.500 0.005 0.000 0.883 149 K HN 1.094 nan 8.250 nan 0.000 0.496 150 G N 1.072 109.854 108.800 -0.030 0.000 2.148 150 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 150 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 150 G C -0.455 174.463 174.900 0.031 0.000 0.981 150 G CA 0.251 45.344 45.100 -0.012 0.000 0.670 150 G HN 0.525 nan 8.290 nan 0.000 0.528 151 V N -0.274 119.669 119.914 0.048 0.000 2.789 151 V HA 0.569 4.689 4.120 -0.001 0.000 0.311 151 V C 1.041 177.229 176.094 0.156 0.000 1.073 151 V CA -0.981 61.366 62.300 0.078 0.000 0.921 151 V CB 1.686 33.509 31.823 -0.001 0.000 1.009 151 V HN 0.372 nan 8.190 nan 0.000 0.426 152 C N 3.482 122.877 119.300 0.159 0.000 2.700 152 C HA 0.381 4.840 4.460 -0.001 0.000 0.397 152 C C 0.671 175.819 174.990 0.264 0.000 1.301 152 C CA -0.272 58.854 59.018 0.181 0.000 2.219 152 C CB -0.359 27.475 27.740 0.156 0.000 2.699 152 C HN 0.682 nan 8.230 nan 0.000 0.669 153 L N 3.498 124.827 121.223 0.176 0.000 2.439 153 L HA 0.264 4.604 4.340 -0.001 0.000 0.259 153 L C -1.257 175.678 176.870 0.109 0.000 1.129 153 L CA -1.242 53.631 54.840 0.056 0.000 0.803 153 L CB 0.319 42.384 42.059 0.010 0.000 1.161 153 L HN 0.425 nan 8.230 nan 0.000 0.462 154 P HA -0.174 nan 4.420 nan 0.000 0.218 154 P C -1.554 175.813 177.300 0.112 0.000 1.154 154 P CA 1.641 64.805 63.100 0.107 0.000 0.872 154 P CB -0.789 30.954 31.700 0.072 0.000 0.790 155 P HA -0.129 nan 4.420 nan 0.000 0.218 155 P C 1.083 178.443 177.300 0.100 0.000 1.148 155 P CA 2.264 65.422 63.100 0.097 0.000 0.822 155 P CB -0.422 31.336 31.700 0.096 0.000 0.784 156 A N -1.830 121.058 122.820 0.113 0.000 2.226 156 A HA 0.254 4.574 4.320 -0.001 0.000 0.207 156 A C 1.064 178.713 177.584 0.109 0.000 1.293 156 A CA -0.192 51.908 52.037 0.106 0.000 0.968 156 A CB -0.837 18.236 19.000 0.121 0.000 1.044 156 A HN 0.142 nan 8.150 nan 0.000 0.493 157 M N 1.144 120.822 119.600 0.130 0.000 2.252 157 M HA 0.349 4.828 4.480 -0.001 0.000 0.329 157 M C 0.417 176.776 176.300 0.098 0.000 1.101 157 M CA 0.390 55.767 55.300 0.129 0.000 1.117 157 M CB 0.006 32.710 32.600 0.174 0.000 1.563 157 M HN 0.302 nan 8.290 nan 0.000 0.445 158 S N 2.006 117.754 115.700 0.079 0.000 2.655 158 S HA 0.308 4.777 4.470 -0.001 0.000 0.265 158 S C 0.865 175.497 174.600 0.053 0.000 1.240 158 S CA -0.657 57.580 58.200 0.062 0.000 0.986 158 S CB 1.391 64.622 63.200 0.052 0.000 0.985 158 S HN 0.907 nan 8.310 nan 0.000 0.562 159 R N 0.212 120.738 120.500 0.045 0.000 2.091 159 R HA -0.100 4.239 4.340 -0.001 0.000 0.238 159 R C 2.555 178.868 176.300 0.021 0.000 1.136 159 R CA 1.556 57.676 56.100 0.033 0.000 0.959 159 R CB -1.015 29.303 30.300 0.030 0.000 0.856 159 R HN 0.839 nan 8.270 nan 0.000 0.437 160 A N 0.899 123.732 122.820 0.022 0.000 1.877 160 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 160 A C 1.876 179.464 177.584 0.007 0.000 1.186 160 A CA 1.490 53.536 52.037 0.014 0.000 0.620 160 A CB -0.468 18.543 19.000 0.019 0.000 0.822 160 A HN 0.368 nan 8.150 nan 0.000 0.443 161 E N -0.935 119.274 120.200 0.016 0.000 2.130 161 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 161 E C 2.290 178.873 176.600 -0.029 0.000 0.998 161 E CA 1.360 57.762 56.400 0.004 0.000 0.806 161 E CB -0.165 29.555 29.700 0.033 0.000 0.738 161 E HN 0.578 nan 8.360 nan 0.000 0.459 162 R N 0.597 121.094 120.500 -0.004 0.000 2.153 162 R HA -0.042 4.298 4.340 -0.001 0.000 0.218 162 R C 2.169 178.452 176.300 -0.030 0.000 1.072 162 R CA 0.720 56.814 56.100 -0.011 0.000 0.990 162 R CB 0.133 30.449 30.300 0.026 0.000 0.889 162 R HN -0.066 nan 8.270 nan 0.000 0.452 163 R N 0.383 120.869 120.500 -0.023 0.000 2.090 163 R HA -0.019 4.321 4.340 -0.001 0.000 0.228 163 R C 2.244 178.516 176.300 -0.046 0.000 1.110 163 R CA 0.907 56.992 56.100 -0.025 0.000 0.973 163 R CB -0.315 29.977 30.300 -0.013 0.000 0.869 163 R HN 0.204 nan 8.270 nan 0.000 0.440 164 L N 0.226 121.418 121.223 -0.052 0.000 1.976 164 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 164 L C 1.872 178.665 176.870 -0.130 0.000 1.071 164 L CA 1.706 56.503 54.840 -0.072 0.000 0.746 164 L CB -0.466 41.569 42.059 -0.040 0.000 0.890 164 L HN 0.096 nan 8.230 nan 0.000 0.432 165 V N 0.466 120.289 119.914 -0.150 0.000 2.282 165 V HA -0.364 3.755 4.120 -0.001 0.000 0.249 165 V C 2.592 178.587 176.094 -0.165 0.000 1.057 165 V CA 2.293 64.471 62.300 -0.204 0.000 1.032 165 V CB -0.671 30.969 31.823 -0.306 0.000 0.645 165 V HN 0.571 nan 8.190 nan 0.000 0.447 166 E N 0.443 120.577 120.200 -0.111 0.000 2.097 166 E HA -0.329 4.021 4.350 -0.001 0.000 0.196 166 E C 2.270 178.768 176.600 -0.170 0.000 1.000 166 E CA 2.037 58.380 56.400 -0.095 0.000 0.804 166 E CB -0.086 29.606 29.700 -0.014 0.000 0.740 166 E HN 0.771 nan 8.360 nan 0.000 0.454 167 K N -0.100 120.211 120.400 -0.149 0.000 2.062 167 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 167 K C 2.035 178.502 176.600 -0.222 0.000 1.051 167 K CA 1.268 57.459 56.287 -0.161 0.000 0.941 167 K CB -0.238 32.195 32.500 -0.111 0.000 0.719 167 K HN -0.030 nan 8.250 nan 0.000 0.440 168 V N 1.520 121.271 119.914 -0.271 0.000 2.255 168 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 168 V C 2.428 178.352 176.094 -0.283 0.000 1.051 168 V CA 1.802 63.889 62.300 -0.355 0.000 1.018 168 V CB -0.243 31.299 31.823 -0.468 0.000 0.641 168 V HN 0.259 nan 8.190 nan 0.000 0.445 169 V N 0.698 120.454 119.914 -0.263 0.000 2.453 169 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 169 V C 2.609 178.498 176.094 -0.341 0.000 1.048 169 V CA 1.917 64.060 62.300 -0.261 0.000 1.049 169 V CB -0.488 31.211 31.823 -0.207 0.000 0.672 169 V HN 0.753 nan 8.190 nan 0.000 0.457 170 S N -0.088 115.375 115.700 -0.395 0.000 2.406 170 S HA -0.190 4.279 4.470 -0.001 0.000 0.228 170 S C 1.595 176.012 174.600 -0.305 0.000 1.020 170 S CA 1.312 59.207 58.200 -0.507 0.000 0.965 170 S CB -0.428 62.321 63.200 -0.753 0.000 0.798 170 S HN 0.540 nan 8.310 nan 0.000 0.488 171 D N 2.597 122.855 120.400 -0.235 0.000 2.117 171 D HA 0.095 4.735 4.640 -0.001 0.000 0.198 171 D C 2.277 178.482 176.300 -0.158 0.000 0.982 171 D CA 1.487 55.392 54.000 -0.159 0.000 0.828 171 D CB -0.702 40.013 40.800 -0.142 0.000 0.967 171 D HN 0.540 nan 8.370 nan 0.000 0.464 172 A N 0.540 123.241 122.820 -0.199 0.000 1.930 172 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 172 A C 2.351 179.791 177.584 -0.239 0.000 1.175 172 A CA 0.789 52.713 52.037 -0.188 0.000 0.627 172 A CB -0.732 18.155 19.000 -0.188 0.000 0.815 172 A HN 0.193 nan 8.150 nan 0.000 0.443 173 L N -0.526 120.472 121.223 -0.375 0.000 2.141 173 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 173 L C 2.789 179.526 176.870 -0.223 0.000 1.094 173 L CA 0.760 55.248 54.840 -0.586 0.000 0.763 173 L CB -0.955 40.375 42.059 -1.214 0.000 0.908 173 L HN 0.484 nan 8.230 nan 0.000 0.437 174 G N 0.522 109.257 108.800 -0.108 0.000 2.672 174 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 174 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 174 G C 1.415 176.333 174.900 0.031 0.000 1.238 174 G CA 0.841 45.953 45.100 0.020 0.000 0.791 174 G HN 0.494 nan 8.290 nan 0.000 0.606 175 G N -0.114 108.675 108.800 -0.019 0.000 2.959 175 G HA2 0.258 4.218 3.960 -0.001 0.000 0.203 175 G HA3 0.258 4.218 3.960 -0.001 0.000 0.203 175 G C 0.428 175.329 174.900 0.002 0.000 1.176 175 G CA -0.333 44.763 45.100 -0.007 0.000 0.860 175 G HN 0.375 nan 8.290 nan 0.000 0.507 176 L N 1.068 122.307 121.223 0.027 0.000 2.290 176 L HA 0.384 4.723 4.340 -0.001 0.000 0.284 176 L C 0.651 177.580 176.870 0.098 0.000 1.078 176 L CA -0.518 54.352 54.840 0.050 0.000 0.815 176 L CB 1.157 43.259 42.059 0.071 0.000 1.162 176 L HN 0.237 nan 8.230 nan 0.000 0.435 177 K N 2.188 122.623 120.400 0.059 0.000 2.331 177 K HA 0.870 5.189 4.320 -0.001 0.000 0.238 177 K C 0.278 176.903 176.600 0.042 0.000 1.058 177 K CA -0.103 56.218 56.287 0.056 0.000 0.871 177 K CB 1.839 34.358 32.500 0.032 0.000 1.292 177 K HN 0.595 nan 8.250 nan 0.000 0.470 178 G N 1.301 110.121 108.800 0.035 0.000 2.509 178 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.259 178 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.259 178 G C 0.318 175.234 174.900 0.028 0.000 1.169 178 G CA 0.653 45.765 45.100 0.019 0.000 0.953 178 G HN 0.899 nan 8.290 nan 0.000 0.563 179 D N 0.793 121.198 120.400 0.008 0.000 2.317 179 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 179 D C 2.164 178.487 176.300 0.039 0.000 0.966 179 D CA 0.976 54.983 54.000 0.011 0.000 0.876 179 D CB -0.312 40.477 40.800 -0.017 0.000 0.927 179 D HN 0.540 nan 8.370 nan 0.000 0.519 180 L N 0.464 121.709 121.223 0.038 0.000 2.718 180 L HA 0.372 4.712 4.340 -0.001 0.000 0.242 180 L C 0.674 177.734 176.870 0.316 0.000 1.203 180 L CA -0.408 54.513 54.840 0.135 0.000 1.011 180 L CB -0.383 41.680 42.059 0.006 0.000 1.250 180 L HN 0.014 nan 8.230 nan 0.000 0.437 181 A N -0.277 122.693 122.820 0.251 0.000 2.337 181 A HA 0.887 5.206 4.320 -0.001 0.000 0.329 181 A C 0.166 177.877 177.584 0.211 0.000 1.146 181 A CA -0.010 52.197 52.037 0.284 0.000 0.800 181 A CB 1.439 20.535 19.000 0.160 0.000 1.220 181 A HN 0.278 nan 8.150 nan 0.000 0.472 182 G N 0.458 109.393 108.800 0.226 0.000 2.488 182 G HA2 0.552 4.512 3.960 -0.001 0.000 0.301 182 G HA3 0.552 4.512 3.960 -0.001 0.000 0.301 182 G C -1.281 173.572 174.900 -0.079 0.000 1.339 182 G CA -0.394 44.646 45.100 -0.099 0.000 0.803 182 G HN 1.037 nan 8.290 nan 0.000 0.482 183 K N -1.174 119.087 120.400 -0.233 0.000 2.208 183 K HA 0.705 5.025 4.320 -0.001 0.000 0.247 183 K C -1.569 174.884 176.600 -0.246 0.000 0.953 183 K CA -0.946 55.227 56.287 -0.189 0.000 0.837 183 K CB 2.457 34.795 32.500 -0.269 0.000 1.131 183 K HN 0.421 nan 8.250 nan 0.000 0.431 184 Y N 2.201 122.422 120.300 -0.132 0.000 2.327 184 Y HA 0.257 4.807 4.550 -0.001 0.000 0.336 184 Y C -1.497 174.255 175.900 -0.247 0.000 1.035 184 Y CA -0.926 57.184 58.100 0.017 0.000 1.165 184 Y CB 0.648 39.211 38.460 0.171 0.000 1.181 184 Y HN 0.527 nan 8.280 nan 0.000 0.494 185 Y N 7.830 127.844 120.300 -0.476 0.000 2.712 185 Y HA 0.343 4.893 4.550 -0.001 0.000 0.328 185 Y C -2.201 173.218 175.900 -0.801 0.000 0.995 185 Y CA -2.829 54.961 58.100 -0.517 0.000 1.283 185 Y CB 0.444 38.724 38.460 -0.299 0.000 1.092 185 Y HN 0.501 nan 8.280 nan 0.000 0.519 186 P HA 0.050 nan 4.420 nan 0.000 0.271 186 P C 0.697 177.828 177.300 -0.281 0.000 1.216 186 P CA 0.040 62.803 63.100 -0.562 0.000 0.776 186 P CB 1.605 33.112 31.700 -0.321 0.000 0.881 187 L N 1.958 123.029 121.223 -0.252 0.000 2.093 187 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 187 L C 2.464 179.229 176.870 -0.175 0.000 1.085 187 L CA 2.010 56.702 54.840 -0.246 0.000 0.755 187 L CB -0.988 40.862 42.059 -0.349 0.000 0.904 187 L HN 0.452 nan 8.230 nan 0.000 0.435 188 T N -1.443 113.016 114.554 -0.159 0.000 3.160 188 T HA -0.038 4.312 4.350 -0.001 0.000 0.257 188 T C 0.944 175.598 174.700 -0.077 0.000 1.147 188 T CA 1.102 63.135 62.100 -0.113 0.000 1.064 188 T CB -0.319 68.484 68.868 -0.108 0.000 0.949 188 T HN 0.434 nan 8.240 nan 0.000 0.526 189 T N -0.216 114.288 114.554 -0.083 0.000 3.633 189 T HA 0.451 4.801 4.350 -0.001 0.000 0.278 189 T C -0.269 174.393 174.700 -0.064 0.000 0.991 189 T CA -0.716 61.347 62.100 -0.061 0.000 1.036 189 T CB -0.182 68.655 68.868 -0.052 0.000 1.148 189 T HN 0.206 nan 8.240 nan 0.000 0.501 190 M N 4.237 123.794 119.600 -0.073 0.000 2.188 190 M HA 0.321 4.801 4.480 -0.001 0.000 0.354 190 M C 0.284 176.557 176.300 -0.044 0.000 1.342 190 M CA -0.735 54.526 55.300 -0.065 0.000 1.117 190 M CB 0.220 32.763 32.600 -0.095 0.000 1.670 190 M HN 0.483 nan 8.290 nan 0.000 0.466 191 N N 3.244 121.928 118.700 -0.027 0.000 2.463 191 N HA 0.137 4.877 4.740 -0.001 0.000 0.270 191 N C 0.113 175.603 175.510 -0.034 0.000 1.205 191 N CA -0.352 52.684 53.050 -0.024 0.000 0.974 191 N CB 0.608 39.089 38.487 -0.011 0.000 1.197 191 N HN 0.873 nan 8.380 nan 0.000 0.504 192 E N 0.998 121.179 120.200 -0.032 0.000 2.204 192 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 192 E C 0.912 177.486 176.600 -0.043 0.000 0.989 192 E CA 0.940 57.317 56.400 -0.039 0.000 0.824 192 E CB 0.020 29.702 29.700 -0.031 0.000 0.756 192 E HN 0.588 nan 8.360 nan 0.000 0.477 193 K N 0.838 121.219 120.400 -0.031 0.000 2.002 193 K HA -0.139 4.181 4.320 -0.001 0.000 0.209 193 K C 1.856 178.430 176.600 -0.044 0.000 1.048 193 K CA 1.638 57.908 56.287 -0.028 0.000 0.930 193 K CB -0.191 32.304 32.500 -0.008 0.000 0.714 193 K HN 0.176 nan 8.250 nan 0.000 0.438 194 D N 0.954 121.331 120.400 -0.038 0.000 2.144 194 D HA -0.162 4.478 4.640 -0.001 0.000 0.200 194 D C 2.089 178.270 176.300 -0.197 0.000 0.978 194 D CA 1.074 55.013 54.000 -0.101 0.000 0.833 194 D CB -0.121 40.672 40.800 -0.011 0.000 0.961 194 D HN 0.283 nan 8.370 nan 0.000 0.470 195 Q N 0.760 120.477 119.800 -0.138 0.000 2.050 195 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 195 Q C 1.940 177.864 176.000 -0.127 0.000 0.980 195 Q CA 1.213 56.932 55.803 -0.141 0.000 0.840 195 Q CB 0.169 28.846 28.738 -0.102 0.000 0.898 195 Q HN 0.263 nan 8.270 nan 0.000 0.424 196 E N -0.151 119.987 120.200 -0.102 0.000 2.049 196 E HA -0.266 4.083 4.350 -0.001 0.000 0.198 196 E C 2.215 178.742 176.600 -0.123 0.000 1.007 196 E CA 1.209 57.552 56.400 -0.096 0.000 0.809 196 E CB -0.083 29.573 29.700 -0.072 0.000 0.749 196 E HN 0.352 nan 8.360 nan 0.000 0.450 197 Q N 0.549 120.270 119.800 -0.132 0.000 2.029 197 Q HA -0.189 4.150 4.340 -0.001 0.000 0.209 197 Q C 2.457 178.334 176.000 -0.205 0.000 0.999 197 Q CA 1.433 57.142 55.803 -0.155 0.000 0.857 197 Q CB -0.567 28.085 28.738 -0.143 0.000 0.926 197 Q HN 0.351 nan 8.270 nan 0.000 0.415 198 L N -0.046 121.043 121.223 -0.222 0.000 2.127 198 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 198 L C 2.462 179.255 176.870 -0.127 0.000 1.089 198 L CA 0.746 55.478 54.840 -0.180 0.000 0.757 198 L CB -0.459 41.489 42.059 -0.184 0.000 0.899 198 L HN 0.199 nan 8.230 nan 0.000 0.434 199 I N -0.282 120.209 120.570 -0.133 0.000 2.142 199 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 199 I C 2.674 178.633 176.117 -0.263 0.000 1.078 199 I CA 1.447 62.674 61.300 -0.121 0.000 1.343 199 I CB -0.264 37.680 38.000 -0.093 0.000 1.046 199 I HN 0.317 nan 8.210 nan 0.000 0.405 200 E N 0.931 120.964 120.200 -0.278 0.000 2.085 200 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 200 E C 1.472 177.746 176.600 -0.544 0.000 0.994 200 E CA 1.599 57.779 56.400 -0.366 0.000 0.801 200 E CB 0.067 29.630 29.700 -0.227 0.000 0.743 200 E HN 0.406 nan 8.360 nan 0.000 0.453 201 D N -0.333 119.785 120.400 -0.470 0.000 2.310 201 D HA -0.137 4.503 4.640 -0.001 0.000 0.212 201 D C 0.020 176.049 176.300 -0.452 0.000 0.965 201 D CA 0.865 54.481 54.000 -0.640 0.000 0.879 201 D CB -0.058 40.135 40.800 -1.012 0.000 0.921 201 D HN 0.315 nan 8.370 nan 0.000 0.510 202 H N -2.083 116.947 119.070 -0.067 0.000 2.936 202 H HA -0.178 4.378 4.556 -0.001 0.000 0.276 202 H C 0.396 176.026 175.328 0.503 0.000 1.216 202 H CA 0.437 56.591 56.048 0.176 0.000 1.132 202 H CB -1.844 28.016 29.762 0.165 0.000 1.303 202 H HN 0.219 nan 8.280 nan 0.000 0.370 203 F N -0.348 119.764 119.950 0.270 0.000 2.731 203 F HA 0.202 4.729 4.527 -0.001 0.000 0.298 203 F C 1.459 177.542 175.800 0.472 0.000 1.106 203 F CA -0.338 57.892 58.000 0.384 0.000 1.329 203 F CB 0.139 39.291 39.000 0.252 0.000 1.100 203 F HN 0.039 nan 8.300 nan 0.000 0.592 204 L N 0.637 122.104 121.223 0.407 0.000 2.453 204 L HA 0.324 4.664 4.340 -0.001 0.000 0.261 204 L C -0.389 176.519 176.870 0.064 0.000 1.179 204 L CA -0.235 54.675 54.840 0.116 0.000 0.813 204 L CB 0.508 42.569 42.059 0.002 0.000 1.110 204 L HN 0.032 nan 8.230 nan 0.000 0.466 205 F N -0.223 119.515 119.950 -0.354 0.000 2.626 205 F HA 0.760 5.286 4.527 -0.001 0.000 0.311 205 F C -0.665 175.047 175.800 -0.147 0.000 1.088 205 F CA -0.864 56.863 58.000 -0.455 0.000 0.949 205 F CB 1.087 39.354 39.000 -1.223 0.000 1.322 205 F HN 0.508 nan 8.300 nan 0.000 0.461 206 E N 0.378 120.631 120.200 0.088 0.000 2.334 206 E HA 0.303 4.652 4.350 -0.001 0.000 0.256 206 E C -1.385 175.084 176.600 -0.219 0.000 0.958 206 E CA -1.524 54.879 56.400 0.006 0.000 0.821 206 E CB 1.569 31.222 29.700 -0.078 0.000 1.269 206 E HN 0.605 nan 8.360 nan 0.000 0.413 207 K N 1.918 121.833 120.400 -0.809 0.000 2.484 207 K HA 0.082 4.401 4.320 -0.001 0.000 0.280 207 K C -2.255 173.902 176.600 -0.739 0.000 1.013 207 K CA -1.185 54.126 56.287 -1.628 0.000 1.029 207 K CB 0.090 31.798 32.500 -1.320 0.000 0.902 207 K HN 0.104 nan 8.250 nan 0.000 0.481 208 P HA -0.039 nan 4.420 nan 0.000 0.266 208 P C -0.023 177.155 177.300 -0.203 0.000 1.195 208 P CA 0.043 62.985 63.100 -0.264 0.000 0.768 208 P CB 0.821 32.428 31.700 -0.155 0.000 0.838 209 T N -1.624 112.859 114.554 -0.119 0.000 2.955 209 T HA 0.256 4.606 4.350 -0.001 0.000 0.251 209 T C 1.003 175.676 174.700 -0.045 0.000 1.002 209 T CA 0.062 62.111 62.100 -0.085 0.000 0.970 209 T CB -0.384 68.440 68.868 -0.073 0.000 1.091 209 T HN 0.420 nan 8.240 nan 0.000 0.495 210 G N 0.527 109.310 108.800 -0.028 0.000 2.634 210 G HA2 0.506 4.465 3.960 -0.001 0.000 0.255 210 G HA3 0.506 4.465 3.960 -0.001 0.000 0.255 210 G C 1.158 176.063 174.900 0.007 0.000 1.205 210 G CA -0.191 44.909 45.100 0.000 0.000 0.884 210 G HN 0.362 nan 8.290 nan 0.000 0.549 211 A N 0.449 123.284 122.820 0.025 0.000 1.855 211 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 211 A C 2.317 179.917 177.584 0.027 0.000 1.191 211 A CA 1.514 53.567 52.037 0.027 0.000 0.613 211 A CB -0.741 18.285 19.000 0.042 0.000 0.829 211 A HN 0.644 nan 8.150 nan 0.000 0.442 212 L N -0.524 120.719 121.223 0.033 0.000 1.955 212 L HA -0.188 4.151 4.340 -0.001 0.000 0.213 212 L C 2.352 179.240 176.870 0.029 0.000 1.072 212 L CA 1.630 56.488 54.840 0.029 0.000 0.755 212 L CB -0.351 41.723 42.059 0.025 0.000 0.888 212 L HN 0.271 nan 8.230 nan 0.000 0.432 213 L N 0.097 121.336 121.223 0.027 0.000 2.079 213 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 213 L C 2.832 179.722 176.870 0.033 0.000 1.081 213 L CA 2.379 57.239 54.840 0.033 0.000 0.752 213 L CB -2.196 39.876 42.059 0.022 0.000 0.896 213 L HN 0.544 nan 8.230 nan 0.000 0.433 214 T N -3.170 111.394 114.554 0.017 0.000 2.668 214 T HA -0.176 4.174 4.350 -0.001 0.000 0.262 214 T C 1.831 176.551 174.700 0.034 0.000 1.045 214 T CA 1.817 63.927 62.100 0.017 0.000 1.152 214 T CB -1.136 67.732 68.868 -0.000 0.000 0.864 214 T HN 0.424 nan 8.240 nan 0.000 0.419 215 T N 1.300 115.873 114.554 0.031 0.000 2.929 215 T HA -0.084 4.266 4.350 -0.001 0.000 0.271 215 T C 2.122 176.850 174.700 0.046 0.000 1.085 215 T CA 1.374 63.496 62.100 0.037 0.000 1.125 215 T CB -0.872 68.014 68.868 0.031 0.000 0.874 215 T HN 0.584 nan 8.240 nan 0.000 0.494 216 S N 0.345 116.073 115.700 0.047 0.000 2.528 216 S HA 0.465 4.935 4.470 -0.001 0.000 0.219 216 S C 1.860 176.500 174.600 0.067 0.000 0.985 216 S CA 0.127 58.359 58.200 0.053 0.000 0.914 216 S CB -0.273 62.957 63.200 0.049 0.000 0.776 216 S HN 1.169 nan 8.310 nan 0.000 0.526 217 G N 0.221 109.065 108.800 0.072 0.000 2.141 217 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.231 217 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.231 217 G C 0.566 175.531 174.900 0.109 0.000 0.984 217 G CA -0.026 45.126 45.100 0.087 0.000 0.660 217 G HN 0.582 nan 8.290 nan 0.000 0.525 218 C N 0.510 119.874 119.300 0.107 0.000 2.562 218 C HA 0.564 5.024 4.460 -0.001 0.000 0.266 218 C C 2.601 177.715 174.990 0.207 0.000 1.382 218 C CA 1.013 60.118 59.018 0.145 0.000 1.742 218 C CB -0.654 27.156 27.740 0.117 0.000 1.812 218 C HN 0.990 nan 8.230 nan 0.000 0.559 219 A N 0.179 123.093 122.820 0.156 0.000 2.423 219 A HA 0.223 4.543 4.320 -0.001 0.000 0.246 219 A C 0.742 178.480 177.584 0.256 0.000 1.278 219 A CA -0.216 51.923 52.037 0.170 0.000 0.903 219 A CB -0.151 18.845 19.000 -0.006 0.000 0.997 219 A HN 0.610 nan 8.150 nan 0.000 0.510 220 R N 1.064 121.703 120.500 0.232 0.000 2.490 220 R HA 0.264 4.603 4.340 -0.001 0.000 0.280 220 R C -0.505 175.930 176.300 0.226 0.000 1.077 220 R CA -0.030 56.184 56.100 0.191 0.000 1.065 220 R CB 0.236 30.619 30.300 0.138 0.000 1.003 220 R HN 0.311 nan 8.270 nan 0.000 0.470 221 D N 0.024 120.536 120.400 0.185 0.000 2.981 221 D HA -0.223 4.417 4.640 -0.001 0.000 0.223 221 D C -0.564 175.829 176.300 0.155 0.000 1.151 221 D CA 0.865 54.949 54.000 0.139 0.000 0.827 221 D CB -0.881 39.972 40.800 0.087 0.000 1.101 221 D HN 0.556 nan 8.370 nan 0.000 0.426 222 W N 2.001 123.323 121.300 0.037 0.000 2.190 222 W HA 0.167 4.827 4.660 -0.001 0.000 0.330 222 W C -1.359 175.167 176.519 0.013 0.000 1.299 222 W CA -0.820 56.544 57.345 0.032 0.000 1.215 222 W CB 0.517 29.994 29.460 0.030 0.000 1.147 222 W HN -0.049 nan 8.180 nan 0.000 0.563 223 P HA -0.015 nan 4.420 nan 0.000 0.262 223 P C 0.037 177.028 177.300 -0.515 0.000 1.304 223 P CA 0.188 62.847 63.100 -0.734 0.000 0.859 223 P CB -0.040 31.430 31.700 -0.383 0.000 1.310 224 D N 1.315 121.565 120.400 -0.250 0.000 2.533 224 D HA 0.043 4.683 4.640 -0.001 0.000 0.236 224 D C 1.350 177.558 176.300 -0.154 0.000 1.137 224 D CA 1.923 55.834 54.000 -0.147 0.000 0.867 224 D CB 0.243 41.007 40.800 -0.059 0.000 1.170 224 D HN 0.274 nan 8.370 nan 0.000 0.474 225 G N 3.391 112.134 108.800 -0.096 0.000 2.184 225 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.264 225 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.264 225 G C 0.499 175.377 174.900 -0.037 0.000 0.975 225 G CA 0.398 45.471 45.100 -0.047 0.000 0.642 225 G HN 0.586 nan 8.290 nan 0.000 0.536 226 R N 0.260 120.681 120.500 -0.131 0.000 2.460 226 R HA 0.725 5.065 4.340 -0.001 0.000 0.303 226 R C 0.655 176.942 176.300 -0.022 0.000 0.968 226 R CA 0.715 56.745 56.100 -0.115 0.000 0.889 226 R CB 1.627 31.608 30.300 -0.531 0.000 1.123 226 R HN 0.785 nan 8.270 nan 0.000 0.455 227 G N 1.355 110.271 108.800 0.194 0.000 2.606 227 G HA2 0.554 4.514 3.960 -0.001 0.000 0.300 227 G HA3 0.554 4.514 3.960 -0.001 0.000 0.300 227 G C -1.560 173.579 174.900 0.398 0.000 1.360 227 G CA -0.597 44.599 45.100 0.160 0.000 0.783 227 G HN 0.414 nan 8.290 nan 0.000 0.484 228 I N -0.032 120.718 120.570 0.300 0.000 2.499 228 I HA 0.443 4.613 4.170 -0.001 0.000 0.288 228 I C -1.325 175.129 176.117 0.561 0.000 1.048 228 I CA -0.393 61.182 61.300 0.458 0.000 1.062 228 I CB 2.426 40.563 38.000 0.228 0.000 1.238 228 I HN 0.640 nan 8.210 nan 0.000 0.426 229 W N 7.641 129.196 121.300 0.425 0.000 2.689 229 W HA 0.627 5.287 4.660 -0.001 0.000 0.340 229 W C -0.938 175.740 176.519 0.264 0.000 1.060 229 W CA -0.223 57.338 57.345 0.359 0.000 1.218 229 W CB 1.069 30.693 29.460 0.274 0.000 1.410 229 W HN 0.607 nan 8.180 nan 0.000 0.528 230 H N 2.712 121.368 119.070 -0.690 0.000 3.037 230 H HA 0.449 5.005 4.556 -0.001 0.000 0.355 230 H C -0.901 173.693 175.328 -1.224 0.000 1.263 230 H CA -1.332 54.280 56.048 -0.726 0.000 1.129 230 H CB 1.329 30.962 29.762 -0.215 0.000 1.861 230 H HN 0.518 nan 8.280 nan 0.000 0.546 231 N N 1.524 119.866 118.700 -0.597 0.000 2.463 231 N HA 0.008 4.748 4.740 -0.001 0.000 0.270 231 N C 0.149 175.491 175.510 -0.279 0.000 1.205 231 N CA -0.561 52.296 53.050 -0.321 0.000 0.974 231 N CB 0.468 39.014 38.487 0.099 0.000 1.197 231 N HN 0.711 nan 8.380 nan 0.000 0.504 232 N N 0.613 119.246 118.700 -0.112 0.000 2.149 232 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 232 N C 0.562 176.022 175.510 -0.085 0.000 1.019 232 N CA 1.133 54.139 53.050 -0.073 0.000 0.857 232 N CB -0.090 38.398 38.487 0.000 0.000 0.997 232 N HN 0.694 nan 8.380 nan 0.000 0.426 233 E N 0.995 121.167 120.200 -0.048 0.000 2.515 233 E HA -0.023 4.327 4.350 -0.001 0.000 0.201 233 E C -0.241 176.350 176.600 -0.014 0.000 1.071 233 E CA 0.101 56.492 56.400 -0.016 0.000 0.880 233 E CB -0.007 29.703 29.700 0.017 0.000 0.828 233 E HN 0.263 nan 8.360 nan 0.000 0.540 234 K N 0.579 120.927 120.400 -0.086 0.000 3.148 234 K HA -0.223 4.096 4.320 -0.001 0.000 0.267 234 K C -0.161 176.560 176.600 0.202 0.000 0.996 234 K CA 1.008 57.322 56.287 0.045 0.000 0.737 234 K CB -2.140 30.390 32.500 0.050 0.000 1.308 234 K HN 0.542 nan 8.250 nan 0.000 0.470 235 N N -0.470 118.316 118.700 0.143 0.000 2.217 235 N HA 0.124 4.864 4.740 -0.001 0.000 0.239 235 N C -0.809 174.857 175.510 0.259 0.000 1.330 235 N CA -0.657 52.501 53.050 0.179 0.000 0.838 235 N CB 0.560 39.131 38.487 0.139 0.000 1.287 235 N HN 0.082 nan 8.380 nan 0.000 0.498 236 F N 2.156 122.121 119.950 0.026 0.000 2.787 236 F HA 0.498 5.025 4.527 -0.001 0.000 0.340 236 F C -1.888 173.986 175.800 0.123 0.000 1.232 236 F CA -0.928 57.130 58.000 0.096 0.000 1.051 236 F CB 1.581 40.683 39.000 0.171 0.000 1.330 236 F HN -0.075 nan 8.300 nan 0.000 0.522 237 L N 7.455 128.491 121.223 -0.312 0.000 2.410 237 L HA 0.824 5.164 4.340 -0.001 0.000 0.270 237 L C -1.938 174.773 176.870 -0.266 0.000 0.983 237 L CA -0.690 53.973 54.840 -0.294 0.000 0.822 237 L CB 2.003 43.722 42.059 -0.567 0.000 1.285 237 L HN 0.377 nan 8.230 nan 0.000 0.409 238 V N 3.900 123.842 119.914 0.047 0.000 2.525 238 V HA 0.412 4.531 4.120 -0.001 0.000 0.299 238 V C -1.114 175.192 176.094 0.354 0.000 1.034 238 V CA -0.599 61.730 62.300 0.049 0.000 0.863 238 V CB 1.991 33.803 31.823 -0.018 0.000 0.999 238 V HN 0.642 nan 8.190 nan 0.000 0.423 239 W N 5.153 126.498 121.300 0.075 0.000 2.335 239 W HA 0.629 5.289 4.660 -0.001 0.000 0.307 239 W C -0.161 176.402 176.519 0.073 0.000 1.117 239 W CA -1.551 55.872 57.345 0.130 0.000 1.228 239 W CB 0.965 30.331 29.460 -0.156 0.000 1.240 239 W HN 0.351 nan 8.180 nan 0.000 0.468 240 I N 5.075 125.889 120.570 0.406 0.000 2.331 240 I HA 0.068 4.237 4.170 -0.001 0.000 0.292 240 I C 0.628 176.873 176.117 0.214 0.000 0.998 240 I CA -0.478 60.969 61.300 0.245 0.000 1.267 240 I CB 0.605 38.732 38.000 0.211 0.000 1.386 240 I HN 0.429 nan 8.210 nan 0.000 0.476 241 N N 3.354 122.146 118.700 0.154 0.000 2.741 241 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 241 N C 0.792 176.375 175.510 0.123 0.000 1.115 241 N CA 1.000 54.138 53.050 0.146 0.000 0.724 241 N CB -0.624 37.927 38.487 0.108 0.000 1.090 241 N HN 0.766 nan 8.380 nan 0.000 0.558 242 E N 0.969 121.193 120.200 0.041 0.000 3.020 242 E HA -0.050 4.300 4.350 -0.001 0.000 0.417 242 E C 1.315 177.983 176.600 0.114 0.000 0.583 242 E CA 0.437 56.852 56.400 0.025 0.000 2.559 242 E CB 0.002 29.392 29.700 -0.515 0.000 1.719 242 E HN 0.411 nan 8.360 nan 0.000 0.514 243 E N -0.082 120.157 120.200 0.065 0.000 2.106 243 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 243 E C -0.138 176.486 176.600 0.040 0.000 0.984 243 E CA 0.841 57.282 56.400 0.070 0.000 0.806 243 E CB 0.239 29.973 29.700 0.056 0.000 0.750 243 E HN 0.196 nan 8.360 nan 0.000 0.458 244 D N -1.820 118.595 120.400 0.026 0.000 2.423 244 D HA 0.120 4.760 4.640 -0.001 0.000 0.235 244 D C 0.743 177.068 176.300 0.043 0.000 1.011 244 D CA -0.598 53.386 54.000 -0.027 0.000 0.963 244 D CB 1.076 41.854 40.800 -0.036 0.000 1.349 244 D HN 0.100 nan 8.370 nan 0.000 0.508 245 H N 0.282 119.375 119.070 0.039 0.000 2.321 245 H HA -0.047 4.508 4.556 -0.001 0.000 0.295 245 H C 0.503 175.841 175.328 0.015 0.000 1.102 245 H CA 1.238 57.301 56.048 0.025 0.000 1.266 245 H CB 0.159 29.930 29.762 0.014 0.000 1.363 245 H HN 0.301 nan 8.280 nan 0.000 0.492 246 I N 0.009 120.649 120.570 0.117 0.000 2.619 246 I HA 0.336 4.506 4.170 -0.001 0.000 0.292 246 I C 0.014 176.134 176.117 0.005 0.000 1.100 246 I CA -0.695 60.631 61.300 0.042 0.000 1.043 246 I CB 3.025 41.021 38.000 -0.006 0.000 1.239 246 I HN -0.091 nan 8.210 nan 0.000 0.420 247 R N 5.293 125.789 120.500 -0.007 0.000 2.500 247 R HA 0.597 4.937 4.340 -0.001 0.000 0.299 247 R C -1.801 174.412 176.300 -0.144 0.000 1.038 247 R CA -0.456 55.606 56.100 -0.063 0.000 0.903 247 R CB 2.168 32.433 30.300 -0.058 0.000 1.177 247 R HN 0.533 nan 8.270 nan 0.000 0.455 248 V N 5.777 125.614 119.914 -0.128 0.000 2.435 248 V HA 0.643 4.762 4.120 -0.001 0.000 0.290 248 V C -1.077 175.001 176.094 -0.026 0.000 1.030 248 V CA -0.529 61.654 62.300 -0.194 0.000 0.881 248 V CB 1.403 33.040 31.823 -0.310 0.000 0.983 248 V HN 0.655 nan 8.190 nan 0.000 0.445 249 I N 5.409 125.893 120.570 -0.143 0.000 2.465 249 I HA 0.571 4.740 4.170 -0.001 0.000 0.291 249 I C 0.050 176.240 176.117 0.122 0.000 1.014 249 I CA -0.099 61.191 61.300 -0.016 0.000 1.093 249 I CB 2.044 39.926 38.000 -0.196 0.000 1.267 249 I HN 0.672 nan 8.210 nan 0.000 0.431 250 S N 7.683 123.586 115.700 0.339 0.000 2.449 250 S HA 0.934 5.404 4.470 -0.001 0.000 0.310 250 S C -0.596 174.119 174.600 0.192 0.000 1.096 250 S CA -0.612 57.837 58.200 0.416 0.000 1.095 250 S CB 0.551 64.094 63.200 0.572 0.000 1.007 250 S HN 0.611 nan 8.310 nan 0.000 0.474 251 M N 3.570 123.265 119.600 0.159 0.000 2.534 251 M HA 0.558 5.038 4.480 -0.001 0.000 0.280 251 M C -1.926 174.432 176.300 0.097 0.000 1.217 251 M CA -0.599 54.757 55.300 0.092 0.000 0.893 251 M CB 0.973 33.605 32.600 0.054 0.000 1.730 251 M HN 0.786 nan 8.290 nan 0.000 0.483 252 Q N 0.609 120.446 119.800 0.063 0.000 2.633 252 Q HA 0.617 4.956 4.340 -0.001 0.000 0.289 252 Q C -1.707 174.313 176.000 0.034 0.000 0.940 252 Q CA -1.093 54.748 55.803 0.062 0.000 0.785 252 Q CB 2.278 31.057 28.738 0.070 0.000 1.467 252 Q HN 0.800 nan 8.270 nan 0.000 0.401 253 K N 0.293 120.715 120.400 0.037 0.000 2.230 253 K HA 0.507 4.827 4.320 -0.001 0.000 0.253 253 K C 0.522 177.149 176.600 0.045 0.000 1.008 253 K CA 1.266 57.571 56.287 0.030 0.000 0.910 253 K CB 0.328 32.848 32.500 0.034 0.000 0.994 253 K HN 0.913 nan 8.250 nan 0.000 0.495 254 G N 0.018 108.848 108.800 0.050 0.000 2.584 254 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.229 254 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.229 254 G C 0.361 175.321 174.900 0.100 0.000 1.320 254 G CA -0.309 44.835 45.100 0.074 0.000 0.891 254 G HN 0.762 nan 8.290 nan 0.000 0.573 255 G N -0.978 107.905 108.800 0.138 0.000 3.596 255 G HA2 0.422 4.381 3.960 -0.001 0.000 0.274 255 G HA3 0.422 4.381 3.960 -0.001 0.000 0.274 255 G C 0.096 175.140 174.900 0.240 0.000 1.007 255 G CA 1.095 46.327 45.100 0.220 0.000 0.825 255 G HN 0.693 nan 8.290 nan 0.000 0.508 256 D N 1.387 121.876 120.400 0.149 0.000 2.619 256 D HA 0.140 4.780 4.640 -0.001 0.000 0.224 256 D C 1.670 178.048 176.300 0.130 0.000 1.133 256 D CA -0.341 53.728 54.000 0.116 0.000 1.017 256 D CB 0.138 40.984 40.800 0.078 0.000 1.077 256 D HN 0.120 nan 8.370 nan 0.000 0.503 257 L N 2.266 123.597 121.223 0.180 0.000 2.083 257 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 257 L C 2.315 179.287 176.870 0.171 0.000 1.083 257 L CA 1.182 56.130 54.840 0.180 0.000 0.752 257 L CB -0.017 42.195 42.059 0.254 0.000 0.899 257 L HN 0.267 nan 8.230 nan 0.000 0.433 258 K N -0.025 120.462 120.400 0.145 0.000 2.020 258 K HA -0.254 4.066 4.320 -0.001 0.000 0.212 258 K C 1.974 178.669 176.600 0.159 0.000 1.050 258 K CA 1.741 58.127 56.287 0.164 0.000 0.929 258 K CB -0.237 32.320 32.500 0.095 0.000 0.714 258 K HN 0.373 nan 8.250 nan 0.000 0.443 259 A N 0.686 123.567 122.820 0.103 0.000 1.908 259 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 259 A C 2.288 179.911 177.584 0.065 0.000 1.181 259 A CA 1.784 53.859 52.037 0.063 0.000 0.627 259 A CB -0.700 18.331 19.000 0.052 0.000 0.818 259 A HN 0.213 nan 8.150 nan 0.000 0.445 260 V N -1.289 118.693 119.914 0.114 0.000 2.343 260 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 260 V C 2.279 178.497 176.094 0.208 0.000 1.051 260 V CA 2.165 64.548 62.300 0.138 0.000 1.036 260 V CB -0.860 31.038 31.823 0.125 0.000 0.654 260 V HN 0.639 nan 8.190 nan 0.000 0.451 261 F N 0.805 120.787 119.950 0.053 0.000 2.163 261 F HA -0.087 4.439 4.527 -0.001 0.000 0.297 261 F C 2.712 178.541 175.800 0.048 0.000 1.094 261 F CA 1.449 59.501 58.000 0.086 0.000 1.290 261 F CB -0.709 38.339 39.000 0.080 0.000 1.017 261 F HN 0.122 nan 8.300 nan 0.000 0.483 262 S N 0.341 115.932 115.700 -0.182 0.000 2.359 262 S HA -0.300 4.169 4.470 -0.001 0.000 0.223 262 S C 2.440 176.678 174.600 -0.603 0.000 1.039 262 S CA 1.832 59.629 58.200 -0.672 0.000 1.042 262 S CB -0.552 62.414 63.200 -0.391 0.000 0.915 262 S HN 0.517 nan 8.310 nan 0.000 0.439 263 R N -0.889 119.417 120.500 -0.323 0.000 2.083 263 R HA -0.112 4.228 4.340 -0.001 0.000 0.237 263 R C 2.209 178.214 176.300 -0.492 0.000 1.137 263 R CA 1.934 57.806 56.100 -0.380 0.000 0.951 263 R CB -0.703 29.458 30.300 -0.232 0.000 0.851 263 R HN 0.545 nan 8.270 nan 0.000 0.434 264 F N 0.912 120.683 119.950 -0.299 0.000 2.069 264 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 264 F C 2.142 177.847 175.800 -0.159 0.000 1.113 264 F CA 1.883 59.850 58.000 -0.055 0.000 1.214 264 F CB -0.607 38.488 39.000 0.159 0.000 0.978 264 F HN 0.150 nan 8.300 nan 0.000 0.474 265 A N 0.621 123.301 122.820 -0.234 0.000 1.877 265 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 265 A C 2.339 179.721 177.584 -0.337 0.000 1.186 265 A CA 1.878 53.699 52.037 -0.359 0.000 0.620 265 A CB -0.796 17.807 19.000 -0.662 0.000 0.822 265 A HN 0.475 nan 8.150 nan 0.000 0.443 266 R N -1.024 119.231 120.500 -0.408 0.000 2.073 266 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 266 R C 2.467 178.598 176.300 -0.281 0.000 1.134 266 R CA 1.223 57.139 56.100 -0.307 0.000 0.952 266 R CB -0.757 29.340 30.300 -0.338 0.000 0.850 266 R HN 0.535 nan 8.270 nan 0.000 0.433 267 G N 1.296 109.854 108.800 -0.403 0.000 2.446 267 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 267 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 267 G C 1.447 176.259 174.900 -0.146 0.000 1.168 267 G CA 0.299 45.228 45.100 -0.285 0.000 0.771 267 G HN 0.130 nan 8.290 nan 0.000 0.551 268 L N -0.069 121.021 121.223 -0.221 0.000 2.042 268 L HA -0.003 4.336 4.340 -0.001 0.000 0.210 268 L C 2.951 179.711 176.870 -0.184 0.000 1.076 268 L CA 1.013 55.701 54.840 -0.254 0.000 0.749 268 L CB -0.237 41.557 42.059 -0.441 0.000 0.893 268 L HN 0.247 nan 8.230 nan 0.000 0.432 269 L N -0.684 120.440 121.223 -0.165 0.000 2.093 269 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 269 L C 2.472 179.285 176.870 -0.096 0.000 1.085 269 L CA 1.030 55.806 54.840 -0.108 0.000 0.755 269 L CB -0.303 41.703 42.059 -0.088 0.000 0.904 269 L HN 0.257 nan 8.230 nan 0.000 0.435 270 E N -0.097 120.037 120.200 -0.111 0.000 2.112 270 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 270 E C 2.121 178.662 176.600 -0.099 0.000 0.979 270 E CA 0.818 57.162 56.400 -0.093 0.000 0.814 270 E CB -0.054 29.590 29.700 -0.094 0.000 0.762 270 E HN 0.125 nan 8.360 nan 0.000 0.460 271 V N 1.071 120.912 119.914 -0.122 0.000 2.287 271 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 271 V C 2.431 178.456 176.094 -0.115 0.000 1.053 271 V CA 2.359 64.572 62.300 -0.146 0.000 1.027 271 V CB -0.586 31.128 31.823 -0.181 0.000 0.646 271 V HN 0.439 nan 8.190 nan 0.000 0.447 272 E N 0.245 120.386 120.200 -0.097 0.000 2.038 272 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 272 E C 2.458 179.030 176.600 -0.046 0.000 1.000 272 E CA 1.742 58.105 56.400 -0.061 0.000 0.803 272 E CB -0.280 29.390 29.700 -0.049 0.000 0.750 272 E HN 0.439 nan 8.360 nan 0.000 0.448 273 R N 0.092 120.561 120.500 -0.051 0.000 2.103 273 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 273 R C 2.479 178.757 176.300 -0.037 0.000 1.142 273 R CA 1.694 57.770 56.100 -0.041 0.000 0.960 273 R CB -0.278 29.995 30.300 -0.044 0.000 0.858 273 R HN 0.305 nan 8.270 nan 0.000 0.439 274 L N -0.240 120.953 121.223 -0.051 0.000 2.156 274 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 274 L C 2.502 179.348 176.870 -0.040 0.000 1.095 274 L CA 0.971 55.780 54.840 -0.051 0.000 0.770 274 L CB -0.189 41.826 42.059 -0.073 0.000 0.914 274 L HN 0.276 nan 8.230 nan 0.000 0.439 275 M N -0.712 118.864 119.600 -0.039 0.000 2.200 275 M HA -0.162 4.317 4.480 -0.001 0.000 0.265 275 M C 2.243 178.572 176.300 0.048 0.000 1.066 275 M CA 1.586 56.885 55.300 -0.002 0.000 1.127 275 M CB -0.185 32.412 32.600 -0.006 0.000 1.379 275 M HN 0.049 nan 8.290 nan 0.000 0.420 276 K N 0.310 120.720 120.400 0.016 0.000 2.009 276 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 276 K C 1.916 178.521 176.600 0.008 0.000 1.049 276 K CA 1.472 57.763 56.287 0.008 0.000 0.929 276 K CB -0.251 32.243 32.500 -0.009 0.000 0.714 276 K HN 0.298 nan 8.250 nan 0.000 0.440 277 E N 0.071 120.271 120.200 0.001 0.000 2.164 277 E HA -0.266 4.083 4.350 -0.001 0.000 0.206 277 E C 1.039 177.648 176.600 0.015 0.000 1.032 277 E CA 1.552 57.951 56.400 -0.000 0.000 0.832 277 E CB -0.059 29.635 29.700 -0.010 0.000 0.742 277 E HN 0.371 nan 8.360 nan 0.000 0.460 278 C N 0.220 119.545 119.300 0.042 0.000 2.614 278 C HA 0.335 4.795 4.460 -0.001 0.000 0.299 278 C C 1.164 176.247 174.990 0.155 0.000 1.293 278 C CA 0.214 59.287 59.018 0.092 0.000 1.713 278 C CB -0.743 27.049 27.740 0.086 0.000 1.890 278 C HN 0.648 nan 8.230 nan 0.000 0.602 279 G N 1.121 109.950 108.800 0.047 0.000 2.221 279 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.265 279 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.265 279 G C -0.400 174.365 174.900 -0.225 0.000 1.041 279 G CA 0.108 45.167 45.100 -0.068 0.000 0.807 279 G HN 0.715 nan 8.290 nan 0.000 0.502 280 H N -0.704 118.347 119.070 -0.033 0.000 2.529 280 H HA 0.623 5.179 4.556 -0.001 0.000 0.348 280 H C 0.640 175.950 175.328 -0.030 0.000 1.079 280 H CA 0.508 56.535 56.048 -0.035 0.000 1.198 280 H CB 1.898 31.631 29.762 -0.048 0.000 1.521 280 H HN 0.509 nan 8.280 nan 0.000 0.514 281 G N 1.924 110.760 108.800 0.061 0.000 2.537 281 G HA2 0.513 4.472 3.960 -0.001 0.000 0.308 281 G HA3 0.513 4.472 3.960 -0.001 0.000 0.308 281 G C -1.087 173.854 174.900 0.069 0.000 1.237 281 G CA -0.936 44.190 45.100 0.044 0.000 0.968 281 G HN 0.500 nan 8.290 nan 0.000 0.481 282 L N 1.038 122.316 121.223 0.091 0.000 2.349 282 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 282 L C 0.796 177.775 176.870 0.183 0.000 1.115 282 L CA -0.465 54.470 54.840 0.158 0.000 0.820 282 L CB 1.534 43.735 42.059 0.237 0.000 1.135 282 L HN 0.428 nan 8.230 nan 0.000 0.445 283 M N 4.902 124.605 119.600 0.171 0.000 2.307 283 M HA 0.073 4.553 4.480 -0.001 0.000 0.346 283 M C -0.724 175.634 176.300 0.097 0.000 1.552 283 M CA 0.544 55.898 55.300 0.091 0.000 1.116 283 M CB -0.146 32.481 32.600 0.045 0.000 1.889 283 M HN 0.511 nan 8.290 nan 0.000 0.460 284 H N 3.974 122.958 119.070 -0.143 0.000 2.954 284 H HA 0.330 4.886 4.556 -0.001 0.000 0.361 284 H C -2.001 173.179 175.328 -0.248 0.000 1.122 284 H CA -0.681 55.188 56.048 -0.298 0.000 1.217 284 H CB 1.566 31.077 29.762 -0.418 0.000 1.776 284 H HN 0.810 nan 8.280 nan 0.000 0.533 285 N N 2.972 121.264 118.700 -0.679 0.000 2.372 285 N HA 0.108 4.848 4.740 -0.001 0.000 0.285 285 N C 0.340 175.566 175.510 -0.474 0.000 1.008 285 N CA -0.455 52.325 53.050 -0.451 0.000 0.880 285 N CB 1.259 39.474 38.487 -0.454 0.000 1.239 285 N HN 0.456 nan 8.380 nan 0.000 0.484 286 D N 1.842 122.125 120.400 -0.195 0.000 2.149 286 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 286 D C 1.314 177.575 176.300 -0.064 0.000 0.990 286 D CA 1.266 55.221 54.000 -0.075 0.000 0.839 286 D CB 0.194 40.991 40.800 -0.005 0.000 0.948 286 D HN 0.568 nan 8.370 nan 0.000 0.460 287 R N -0.457 119.999 120.500 -0.074 0.000 2.100 287 R HA 0.153 4.493 4.340 -0.001 0.000 0.220 287 R C 1.645 177.952 176.300 0.011 0.000 1.091 287 R CA 0.477 56.583 56.100 0.010 0.000 0.986 287 R CB 0.222 30.552 30.300 0.049 0.000 0.888 287 R HN 0.195 nan 8.270 nan 0.000 0.444 288 L N -0.903 120.191 121.223 -0.214 0.000 2.858 288 L HA 0.318 4.658 4.340 -0.001 0.000 0.251 288 L C 0.932 177.501 176.870 -0.501 0.000 1.149 288 L CA 0.040 54.660 54.840 -0.368 0.000 0.955 288 L CB 0.979 42.720 42.059 -0.530 0.000 1.289 288 L HN 0.299 nan 8.230 nan 0.000 0.542 289 G N 0.159 108.670 108.800 -0.482 0.000 2.527 289 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.268 289 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.268 289 G C -0.476 173.970 174.900 -0.757 0.000 1.175 289 G CA -0.195 44.529 45.100 -0.627 0.000 0.962 289 G HN 0.072 nan 8.290 nan 0.000 0.560 290 Y N 0.620 120.780 120.300 -0.232 0.000 2.377 290 Y HA 0.508 5.058 4.550 -0.001 0.000 0.330 290 Y C 1.123 176.910 175.900 -0.188 0.000 1.108 290 Y CA -0.474 57.555 58.100 -0.119 0.000 1.308 290 Y CB 0.754 39.213 38.460 -0.001 0.000 1.216 290 Y HN 0.344 nan 8.280 nan 0.000 0.518 291 I N 3.540 124.090 120.570 -0.033 0.000 2.353 291 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 291 I C 0.068 176.181 176.117 -0.007 0.000 0.992 291 I CA -0.659 60.579 61.300 -0.104 0.000 1.268 291 I CB 0.489 38.335 38.000 -0.256 0.000 1.387 291 I HN 0.680 nan 8.210 nan 0.000 0.478 292 C N 2.518 121.842 119.300 0.040 0.000 3.235 292 C HA 0.423 4.883 4.460 -0.001 0.000 0.351 292 C C 2.091 177.151 174.990 0.116 0.000 1.520 292 C CA -0.119 58.918 59.018 0.031 0.000 1.474 292 C CB 1.613 29.360 27.740 0.011 0.000 2.019 292 C HN 0.899 nan 8.230 nan 0.000 0.446 293 T N -1.426 113.157 114.554 0.048 0.000 2.777 293 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 293 T C 0.685 175.399 174.700 0.023 0.000 1.040 293 T CA 1.292 63.434 62.100 0.069 0.000 1.141 293 T CB -0.252 68.633 68.868 0.029 0.000 0.868 293 T HN 0.749 nan 8.240 nan 0.000 0.444 294 C N 3.015 122.313 119.300 -0.004 0.000 2.435 294 C HA 0.554 5.014 4.460 -0.001 0.000 0.375 294 C C -1.261 173.691 174.990 -0.063 0.000 1.281 294 C CA -1.956 57.028 59.018 -0.057 0.000 1.963 294 C CB 0.990 28.708 27.740 -0.036 0.000 2.490 294 C HN 0.390 nan 8.230 nan 0.000 0.557 295 P HA -0.094 nan 4.420 nan 0.000 0.225 295 P C 1.518 178.860 177.300 0.071 0.000 1.148 295 P CA 1.758 64.801 63.100 -0.096 0.000 0.779 295 P CB -0.040 31.551 31.700 -0.181 0.000 0.780 296 T N -4.754 109.799 114.554 -0.001 0.000 2.962 296 T HA -0.059 4.291 4.350 -0.001 0.000 0.270 296 T C 0.954 175.692 174.700 0.064 0.000 1.088 296 T CA 0.846 62.936 62.100 -0.016 0.000 1.127 296 T CB -0.725 68.066 68.868 -0.128 0.000 0.883 296 T HN -0.013 nan 8.240 nan 0.000 0.493 297 N N 1.636 120.348 118.700 0.020 0.000 3.105 297 N HA 0.512 5.252 4.740 -0.001 0.000 0.256 297 N C -0.743 174.744 175.510 -0.039 0.000 1.174 297 N CA 0.023 53.066 53.050 -0.013 0.000 1.030 297 N CB 0.573 39.053 38.487 -0.012 0.000 1.305 297 N HN 0.534 nan 8.380 nan 0.000 0.509 298 M N -1.432 118.088 119.600 -0.132 0.000 2.846 298 M HA 0.511 4.990 4.480 -0.001 0.000 0.282 298 M C 1.089 177.140 176.300 -0.415 0.000 1.266 298 M CA -0.706 54.430 55.300 -0.274 0.000 0.766 298 M CB 1.628 33.987 32.600 -0.401 0.000 1.739 298 M HN 0.396 nan 8.290 nan 0.000 0.442 299 G N 0.721 109.135 108.800 -0.642 0.000 2.574 299 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.301 299 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.301 299 G C 0.711 175.334 174.900 -0.462 0.000 1.166 299 G CA 1.270 45.692 45.100 -1.131 0.000 0.971 299 G HN 0.964 nan 8.290 nan 0.000 0.542 300 T N -1.214 113.232 114.554 -0.180 0.000 2.985 300 T HA 0.233 4.582 4.350 -0.001 0.000 0.266 300 T C 1.836 176.578 174.700 0.069 0.000 1.076 300 T CA 2.125 64.309 62.100 0.139 0.000 1.135 300 T CB -0.299 68.660 68.868 0.152 0.000 0.890 300 T HN 2.187 nan 8.240 nan 0.000 0.480 301 V N -0.193 119.705 119.914 -0.027 0.000 3.292 301 V HA -0.171 3.949 4.120 -0.001 0.000 0.184 301 V C 0.489 176.580 176.094 -0.004 0.000 0.459 301 V CA 0.606 62.890 62.300 -0.027 0.000 1.088 301 V CB -2.957 28.858 31.823 -0.014 0.000 1.239 301 V HN 0.550 nan 8.190 nan 0.000 1.148 302 V N 1.639 121.555 119.914 0.003 0.000 2.465 302 V HA 0.442 4.562 4.120 -0.001 0.000 0.279 302 V C 0.783 176.835 176.094 -0.070 0.000 1.045 302 V CA -0.415 61.874 62.300 -0.020 0.000 0.938 302 V CB 1.749 33.568 31.823 -0.006 0.000 0.986 302 V HN 0.422 nan 8.190 nan 0.000 0.467 303 R N 3.647 124.088 120.500 -0.099 0.000 2.272 303 R HA 0.588 4.928 4.340 -0.001 0.000 0.323 303 R C -0.259 175.961 176.300 -0.133 0.000 1.002 303 R CA -0.226 55.815 56.100 -0.098 0.000 0.900 303 R CB 1.526 31.779 30.300 -0.079 0.000 1.151 303 R HN 0.791 nan 8.270 nan 0.000 0.507 304 A N 2.107 124.850 122.820 -0.129 0.000 2.301 304 A HA 0.544 4.864 4.320 -0.001 0.000 0.298 304 A C -0.086 177.461 177.584 -0.061 0.000 1.185 304 A CA -0.351 51.607 52.037 -0.131 0.000 0.830 304 A CB 0.683 19.586 19.000 -0.162 0.000 1.112 304 A HN 0.712 nan 8.150 nan 0.000 0.508 305 S N 0.536 116.210 115.700 -0.042 0.000 2.556 305 S HA 0.774 5.244 4.470 -0.001 0.000 0.271 305 S C -0.619 173.991 174.600 0.017 0.000 1.135 305 S CA -0.190 58.017 58.200 0.010 0.000 0.858 305 S CB 1.168 64.396 63.200 0.045 0.000 1.114 305 S HN 1.884 nan 8.310 nan 0.000 0.468 306 V N -1.026 118.922 119.914 0.056 0.000 2.823 306 V HA 0.626 4.746 4.120 -0.001 0.000 0.312 306 V C -0.848 175.383 176.094 0.228 0.000 1.072 306 V CA -0.910 61.427 62.300 0.062 0.000 0.937 306 V CB 1.248 33.059 31.823 -0.019 0.000 1.013 306 V HN 1.068 nan 8.190 nan 0.000 0.430 307 H N 3.699 122.786 119.070 0.028 0.000 2.705 307 H HA 0.549 5.104 4.556 -0.001 0.000 0.291 307 H C -0.682 174.676 175.328 0.051 0.000 1.085 307 H CA -0.479 55.595 56.048 0.044 0.000 1.357 307 H CB 1.541 31.319 29.762 0.026 0.000 1.419 307 H HN 0.535 nan 8.280 nan 0.000 0.462 308 L N 3.802 125.141 121.223 0.193 0.000 2.341 308 L HA 0.398 4.737 4.340 -0.001 0.000 0.278 308 L C -0.308 176.673 176.870 0.186 0.000 1.005 308 L CA -0.998 53.936 54.840 0.157 0.000 0.818 308 L CB 1.402 43.535 42.059 0.123 0.000 1.259 308 L HN 0.525 nan 8.230 nan 0.000 0.418 309 R N 5.442 126.038 120.500 0.161 0.000 2.216 309 R HA 0.389 4.729 4.340 -0.001 0.000 0.332 309 R C -1.001 175.410 176.300 0.185 0.000 1.056 309 R CA -0.292 55.884 56.100 0.126 0.000 0.901 309 R CB 0.534 30.847 30.300 0.023 0.000 1.039 309 R HN 0.590 nan 8.270 nan 0.000 0.456 310 L N 3.377 124.701 121.223 0.167 0.000 2.556 310 L HA 0.287 4.626 4.340 -0.001 0.000 0.243 310 L C 1.266 178.162 176.870 0.043 0.000 1.331 310 L CA -0.262 54.637 54.840 0.098 0.000 0.927 310 L CB 1.410 43.421 42.059 -0.079 0.000 1.219 310 L HN 0.646 nan 8.230 nan 0.000 0.490 311 A N 0.587 123.428 122.820 0.034 0.000 2.019 311 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 311 A C 1.610 178.978 177.584 -0.359 0.000 1.164 311 A CA 1.701 53.638 52.037 -0.167 0.000 0.644 311 A CB -0.263 18.584 19.000 -0.254 0.000 0.805 311 A HN 0.558 nan 8.150 nan 0.000 0.449 312 F N -1.934 118.005 119.950 -0.018 0.000 2.602 312 F HA 0.277 4.804 4.527 -0.001 0.000 0.284 312 F C 1.829 177.584 175.800 -0.075 0.000 1.111 312 F CA 0.071 58.056 58.000 -0.026 0.000 1.405 312 F CB 0.020 39.017 39.000 -0.005 0.000 1.121 312 F HN 0.088 nan 8.300 nan 0.000 0.603 313 L N 0.123 121.342 121.223 -0.007 0.000 2.209 313 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 313 L C 1.956 178.529 176.870 -0.495 0.000 1.094 313 L CA 1.102 55.800 54.840 -0.235 0.000 0.790 313 L CB -0.282 41.555 42.059 -0.370 0.000 0.932 313 L HN 0.178 nan 8.230 nan 0.000 0.447 314 E N 0.098 120.013 120.200 -0.475 0.000 2.172 314 E HA -0.306 4.044 4.350 -0.001 0.000 0.213 314 E C 1.772 178.344 176.600 -0.047 0.000 1.051 314 E CA 1.614 57.863 56.400 -0.252 0.000 0.860 314 E CB 0.049 29.747 29.700 -0.005 0.000 0.755 314 E HN 0.302 nan 8.360 nan 0.000 0.462 315 K N 0.265 120.656 120.400 -0.016 0.000 2.365 315 K HA -0.024 4.296 4.320 -0.001 0.000 0.199 315 K C 0.616 177.262 176.600 0.077 0.000 1.045 315 K CA 0.434 56.744 56.287 0.039 0.000 0.962 315 K CB -0.421 32.100 32.500 0.035 0.000 0.759 315 K HN 0.242 nan 8.250 nan 0.000 0.469 316 H N 2.256 121.333 119.070 0.011 0.000 2.683 316 H HA 0.039 4.595 4.556 -0.001 0.000 0.339 316 H C -1.461 173.919 175.328 0.086 0.000 1.081 316 H CA -1.267 54.809 56.048 0.045 0.000 1.432 316 H CB 1.288 31.074 29.762 0.039 0.000 1.462 316 H HN -0.141 nan 8.280 nan 0.000 0.557 317 P HA -0.110 nan 4.420 nan 0.000 0.221 317 P C 0.294 177.608 177.300 0.025 0.000 1.150 317 P CA 1.124 64.156 63.100 -0.114 0.000 0.800 317 P CB 0.379 31.965 31.700 -0.191 0.000 0.787 318 R N -1.574 119.018 120.500 0.155 0.000 2.449 318 R HA 0.140 4.479 4.340 -0.001 0.000 0.262 318 R C 1.622 178.100 176.300 0.298 0.000 1.006 318 R CA -0.334 55.917 56.100 0.253 0.000 1.104 318 R CB -0.668 29.806 30.300 0.290 0.000 1.206 318 R HN 0.098 nan 8.270 nan 0.000 0.538 319 F N 2.143 122.166 119.950 0.122 0.000 2.102 319 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 319 F C 1.516 177.302 175.800 -0.023 0.000 1.105 319 F CA 1.464 59.484 58.000 0.033 0.000 1.239 319 F CB -0.014 38.987 39.000 0.001 0.000 0.991 319 F HN -0.008 nan 8.300 nan 0.000 0.474 320 D N -0.054 120.215 120.400 -0.218 0.000 2.183 320 D HA -0.167 4.472 4.640 -0.001 0.000 0.203 320 D C 2.177 178.368 176.300 -0.181 0.000 0.969 320 D CA 1.018 54.823 54.000 -0.325 0.000 0.842 320 D CB -0.295 40.374 40.800 -0.219 0.000 0.957 320 D HN 0.529 nan 8.370 nan 0.000 0.484 321 E N 0.593 120.745 120.200 -0.081 0.000 2.110 321 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 321 E C 2.084 178.648 176.600 -0.060 0.000 0.988 321 E CA 0.623 56.989 56.400 -0.056 0.000 0.804 321 E CB -0.002 29.693 29.700 -0.009 0.000 0.745 321 E HN 0.186 nan 8.360 nan 0.000 0.458 322 M N 0.080 119.658 119.600 -0.036 0.000 2.098 322 M HA -0.146 4.333 4.480 -0.001 0.000 0.262 322 M C 2.123 178.383 176.300 -0.067 0.000 1.072 322 M CA 0.996 56.282 55.300 -0.025 0.000 1.133 322 M CB -0.068 32.556 32.600 0.039 0.000 1.344 322 M HN 0.171 nan 8.290 nan 0.000 0.414 323 L N 0.549 121.690 121.223 -0.136 0.000 2.013 323 L HA -0.114 4.226 4.340 -0.001 0.000 0.212 323 L C 2.471 179.255 176.870 -0.144 0.000 1.073 323 L CA 2.410 57.145 54.840 -0.175 0.000 0.753 323 L CB -1.402 40.438 42.059 -0.365 0.000 0.890 323 L HN 0.509 nan 8.230 nan 0.000 0.432 324 G N -1.635 107.066 108.800 -0.165 0.000 2.408 324 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 324 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 324 G C 1.720 176.520 174.900 -0.167 0.000 1.150 324 G CA 0.597 45.587 45.100 -0.183 0.000 0.776 324 G HN 0.347 nan 8.290 nan 0.000 0.542 325 K N -0.141 120.187 120.400 -0.120 0.000 2.148 325 K HA 0.168 4.488 4.320 -0.001 0.000 0.204 325 K C 2.124 178.682 176.600 -0.069 0.000 1.050 325 K CA 0.346 56.578 56.287 -0.092 0.000 0.942 325 K CB -0.162 32.299 32.500 -0.064 0.000 0.724 325 K HN 0.245 nan 8.250 nan 0.000 0.446 326 L N 0.704 121.892 121.223 -0.058 0.000 2.622 326 L HA 0.039 4.379 4.340 -0.001 0.000 0.233 326 L C 0.012 176.872 176.870 -0.017 0.000 1.156 326 L CA 0.104 54.927 54.840 -0.029 0.000 0.866 326 L CB -0.191 41.858 42.059 -0.017 0.000 0.980 326 L HN 0.204 nan 8.230 nan 0.000 0.448 327 R N -0.084 120.388 120.500 -0.047 0.000 3.531 327 R HA -0.143 4.197 4.340 -0.001 0.000 0.280 327 R C -0.651 175.701 176.300 0.087 0.000 1.130 327 R CA 0.644 56.737 56.100 -0.012 0.000 0.757 327 R CB -2.541 27.783 30.300 0.040 0.000 1.218 327 R HN 0.343 nan 8.270 nan 0.000 0.454 328 L N -1.206 120.042 121.223 0.041 0.000 2.301 328 L HA 0.876 5.216 4.340 -0.001 0.000 0.264 328 L C 0.910 177.828 176.870 0.080 0.000 1.016 328 L CA -0.878 54.010 54.840 0.080 0.000 0.821 328 L CB 2.205 44.279 42.059 0.025 0.000 1.346 328 L HN 0.099 nan 8.230 nan 0.000 0.429 329 G N 0.419 109.284 108.800 0.110 0.000 2.591 329 G HA2 0.620 4.579 3.960 -0.001 0.000 0.306 329 G HA3 0.620 4.579 3.960 -0.001 0.000 0.306 329 G C -1.462 173.463 174.900 0.042 0.000 1.334 329 G CA -0.565 44.587 45.100 0.088 0.000 0.981 329 G HN 0.630 nan 8.290 nan 0.000 0.491 330 K N 0.384 120.785 120.400 0.000 0.000 2.168 330 K HA 0.943 5.263 4.320 -0.001 0.000 0.239 330 K C -0.060 176.596 176.600 0.095 0.000 0.999 330 K CA -0.905 55.411 56.287 0.047 0.000 0.900 330 K CB 2.086 34.575 32.500 -0.019 0.000 1.111 330 K HN 0.554 nan 8.250 nan 0.000 0.452 331 R N -1.199 119.395 120.500 0.156 0.000 3.067 331 R HA 0.399 4.739 4.340 -0.001 0.000 0.276 331 R C -1.550 174.795 176.300 0.075 0.000 0.940 331 R CA -0.695 55.468 56.100 0.105 0.000 0.816 331 R CB 1.463 31.801 30.300 0.063 0.000 1.501 331 R HN 0.966 nan 8.270 nan 0.000 0.478 332 G N -0.723 108.068 108.800 -0.014 0.000 2.720 332 G HA2 0.392 4.351 3.960 -0.001 0.000 0.295 332 G HA3 0.392 4.351 3.960 -0.001 0.000 0.295 332 G C -0.097 174.728 174.900 -0.126 0.000 1.437 332 G CA -0.132 44.890 45.100 -0.129 0.000 0.886 332 G HN 0.547 nan 8.290 nan 0.000 0.509 333 T N -1.822 112.606 114.554 -0.211 0.000 3.145 333 T HA 0.246 4.596 4.350 -0.001 0.000 0.255 333 T C 1.895 176.545 174.700 -0.083 0.000 1.039 333 T CA 1.055 63.096 62.100 -0.099 0.000 0.928 333 T CB 0.718 69.576 68.868 -0.017 0.000 1.029 333 T HN 0.846 nan 8.240 nan 0.000 0.554 334 G N 1.047 109.776 108.800 -0.118 0.000 2.598 334 G HA2 0.188 4.148 3.960 -0.001 0.000 0.215 334 G HA3 0.188 4.148 3.960 -0.001 0.000 0.215 334 G C 1.399 176.264 174.900 -0.058 0.000 1.131 334 G CA 0.279 45.322 45.100 -0.095 0.000 0.785 334 G HN 0.582 nan 8.290 nan 0.000 0.539 335 G N 0.929 109.703 108.800 -0.043 0.000 2.418 335 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 335 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 335 G C 1.496 176.389 174.900 -0.013 0.000 1.158 335 G CA 1.017 46.103 45.100 -0.022 0.000 0.771 335 G HN 0.519 nan 8.290 nan 0.000 0.545 336 E N 0.305 120.499 120.200 -0.009 0.000 2.085 336 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 336 E C 1.130 177.730 176.600 0.000 0.000 0.994 336 E CA 0.602 57.003 56.400 0.002 0.000 0.801 336 E CB -0.047 29.654 29.700 0.002 0.000 0.743 336 E HN 0.254 nan 8.360 nan 0.000 0.453 337 S N 0.457 116.152 115.700 -0.009 0.000 2.549 337 S HA 0.012 4.482 4.470 -0.001 0.000 0.279 337 S C 1.197 175.793 174.600 -0.007 0.000 1.321 337 S CA -0.096 58.100 58.200 -0.006 0.000 1.054 337 S CB 1.262 64.454 63.200 -0.013 0.000 0.899 337 S HN 0.324 nan 8.310 nan 0.000 0.497 338 S N 3.367 119.067 115.700 -0.000 0.000 2.469 338 S HA 0.016 4.485 4.470 -0.001 0.000 0.238 338 S C 0.426 175.021 174.600 -0.007 0.000 0.998 338 S CA 0.633 58.832 58.200 -0.002 0.000 0.957 338 S CB -0.424 62.777 63.200 0.003 0.000 0.764 338 S HN 0.559 nan 8.310 nan 0.000 0.514 339 L N 1.158 122.375 121.223 -0.010 0.000 2.334 339 L HA 0.679 5.019 4.340 -0.001 0.000 0.273 339 L C 0.256 177.111 176.870 -0.025 0.000 1.013 339 L CA -1.021 53.810 54.840 -0.016 0.000 0.816 339 L CB 1.597 43.647 42.059 -0.015 0.000 1.278 339 L HN 0.140 nan 8.230 nan 0.000 0.431 340 A N 1.569 124.371 122.820 -0.031 0.000 2.522 340 A HA 0.361 4.681 4.320 -0.001 0.000 0.256 340 A C 0.583 178.136 177.584 -0.052 0.000 1.086 340 A CA -0.227 51.784 52.037 -0.043 0.000 0.763 340 A CB -0.447 18.528 19.000 -0.042 0.000 1.024 340 A HN 0.743 nan 8.150 nan 0.000 0.502 341 T N 2.023 116.536 114.554 -0.069 0.000 2.701 341 T HA 0.303 4.653 4.350 -0.001 0.000 0.303 341 T C 0.135 174.776 174.700 -0.098 0.000 1.030 341 T CA -0.017 62.035 62.100 -0.080 0.000 1.010 341 T CB 0.244 69.050 68.868 -0.102 0.000 1.007 341 T HN 0.630 nan 8.240 nan 0.000 0.532 342 D N 0.086 120.428 120.400 -0.097 0.000 2.376 342 D HA 0.253 4.893 4.640 -0.001 0.000 0.281 342 D C 0.583 176.801 176.300 -0.137 0.000 1.215 342 D CA -0.261 53.681 54.000 -0.096 0.000 1.062 342 D CB 0.110 40.867 40.800 -0.072 0.000 1.124 342 D HN 0.492 nan 8.370 nan 0.000 0.550 343 S N -0.311 115.328 115.700 -0.102 0.000 3.544 343 S HA 0.188 4.658 4.470 -0.001 0.000 0.227 343 S C 0.005 174.569 174.600 -0.060 0.000 1.387 343 S CA -0.213 57.943 58.200 -0.074 0.000 1.182 343 S CB -1.175 62.026 63.200 0.000 0.000 1.243 343 S HN 0.416 nan 8.310 nan 0.000 0.467 344 T N -0.118 114.282 114.554 -0.256 0.000 2.812 344 T HA 0.662 5.012 4.350 -0.001 0.000 0.282 344 T C -0.944 173.564 174.700 -0.320 0.000 0.990 344 T CA -0.610 61.411 62.100 -0.132 0.000 0.960 344 T CB 0.664 69.494 68.868 -0.062 0.000 0.948 344 T HN 0.168 nan 8.240 nan 0.000 0.438 345 Y N 1.412 121.713 120.300 0.002 0.000 2.446 345 Y HA 0.477 5.026 4.550 -0.001 0.000 0.345 345 Y C 0.179 176.055 175.900 -0.040 0.000 0.984 345 Y CA -1.259 56.836 58.100 -0.008 0.000 1.058 345 Y CB 1.708 40.228 38.460 0.101 0.000 1.220 345 Y HN 0.726 nan 8.280 nan 0.000 0.455 346 D N 2.679 123.099 120.400 0.033 0.000 2.344 346 D HA 0.243 4.883 4.640 -0.001 0.000 0.253 346 D C -0.947 175.439 176.300 0.143 0.000 1.255 346 D CA 0.133 54.179 54.000 0.078 0.000 0.894 346 D CB 0.254 41.056 40.800 0.003 0.000 1.067 346 D HN 0.222 nan 8.370 nan 0.000 0.492 347 I N 3.216 123.875 120.570 0.148 0.000 2.404 347 I HA 0.370 4.539 4.170 -0.001 0.000 0.293 347 I C 0.251 176.409 176.117 0.069 0.000 0.992 347 I CA -0.573 60.786 61.300 0.099 0.000 1.149 347 I CB 0.938 38.989 38.000 0.086 0.000 1.315 347 I HN 0.486 nan 8.210 nan 0.000 0.446 348 S N 4.983 120.716 115.700 0.055 0.000 2.607 348 S HA 0.483 4.953 4.470 -0.001 0.000 0.273 348 S C -0.832 173.800 174.600 0.054 0.000 1.148 348 S CA -1.072 57.151 58.200 0.038 0.000 0.833 348 S CB 2.037 65.254 63.200 0.029 0.000 1.130 348 S HN 0.616 nan 8.310 nan 0.000 0.470 349 N N 0.693 119.415 118.700 0.037 0.000 2.452 349 N HA -0.030 4.709 4.740 -0.001 0.000 0.266 349 N C 0.269 175.851 175.510 0.119 0.000 1.209 349 N CA -0.400 52.695 53.050 0.075 0.000 0.929 349 N CB 0.360 38.868 38.487 0.035 0.000 1.063 349 N HN 0.952 nan 8.380 nan 0.000 0.472 350 W N 3.588 124.886 121.300 -0.004 0.000 2.381 350 W HA 0.102 4.761 4.660 -0.001 0.000 0.301 350 W C 0.665 177.203 176.519 0.032 0.000 1.205 350 W CA 1.326 58.676 57.345 0.008 0.000 1.285 350 W CB 0.016 29.480 29.460 0.007 0.000 1.133 350 W HN 0.678 nan 8.180 nan 0.000 0.521 351 A N 0.560 123.595 122.820 0.358 0.000 2.332 351 A HA 0.414 4.733 4.320 -0.001 0.000 0.258 351 A C 0.822 178.410 177.584 0.007 0.000 1.087 351 A CA -0.006 52.166 52.037 0.225 0.000 0.802 351 A CB 0.880 20.108 19.000 0.380 0.000 1.042 351 A HN 0.354 nan 8.150 nan 0.000 0.489 352 R N 0.191 120.674 120.500 -0.029 0.000 2.470 352 R HA 0.368 4.708 4.340 -0.001 0.000 0.210 352 R C 1.498 177.704 176.300 -0.156 0.000 0.873 352 R CA 0.349 56.396 56.100 -0.088 0.000 1.015 352 R CB -0.040 30.193 30.300 -0.111 0.000 1.348 352 R HN 0.726 nan 8.270 nan 0.000 0.650 353 L N -1.387 119.704 121.223 -0.221 0.000 2.187 353 L HA 0.280 4.620 4.340 -0.001 0.000 0.197 353 L C 1.783 178.666 176.870 0.022 0.000 1.090 353 L CA 1.131 55.732 54.840 -0.399 0.000 0.781 353 L CB -0.229 41.287 42.059 -0.905 0.000 0.956 353 L HN 0.335 nan 8.230 nan 0.000 0.463 354 G N 0.208 109.094 108.800 0.143 0.000 2.882 354 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.206 354 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.206 354 G C 0.312 175.348 174.900 0.226 0.000 1.155 354 G CA 0.288 45.571 45.100 0.304 0.000 0.800 354 G HN 0.235 nan 8.290 nan 0.000 0.524 355 K N -0.460 120.063 120.400 0.205 0.000 2.533 355 K HA 0.448 4.767 4.320 -0.001 0.000 0.272 355 K C -0.488 176.208 176.600 0.160 0.000 0.985 355 K CA -0.722 55.647 56.287 0.136 0.000 0.876 355 K CB 1.640 34.208 32.500 0.113 0.000 1.452 355 K HN 0.092 nan 8.250 nan 0.000 0.439 356 S N -0.146 115.617 115.700 0.105 0.000 2.681 356 S HA 0.112 4.582 4.470 -0.001 0.000 0.270 356 S C 1.038 175.726 174.600 0.147 0.000 1.209 356 S CA -0.455 57.823 58.200 0.130 0.000 0.988 356 S CB 0.831 64.082 63.200 0.084 0.000 1.006 356 S HN 0.661 nan 8.310 nan 0.000 0.558 357 E N 1.815 122.133 120.200 0.196 0.000 2.028 357 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 357 E C 2.105 178.745 176.600 0.066 0.000 0.988 357 E CA 1.485 57.995 56.400 0.183 0.000 0.799 357 E CB -0.877 29.014 29.700 0.319 0.000 0.755 357 E HN 0.859 nan 8.360 nan 0.000 0.447 358 R N 1.856 122.465 120.500 0.182 0.000 2.105 358 R HA -0.117 4.223 4.340 -0.001 0.000 0.239 358 R C 2.042 178.307 176.300 -0.058 0.000 1.135 358 R CA 1.858 57.978 56.100 0.033 0.000 0.967 358 R CB -0.610 29.926 30.300 0.392 0.000 0.861 358 R HN 0.211 nan 8.270 nan 0.000 0.442 359 E N 0.571 120.785 120.200 0.023 0.000 2.130 359 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 359 E C 2.008 178.600 176.600 -0.014 0.000 0.998 359 E CA 1.695 58.104 56.400 0.014 0.000 0.806 359 E CB -0.177 29.551 29.700 0.046 0.000 0.738 359 E HN 0.425 nan 8.360 nan 0.000 0.459 360 L N 0.260 121.467 121.223 -0.026 0.000 2.179 360 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 360 L C 2.383 179.195 176.870 -0.097 0.000 1.096 360 L CA 0.313 55.136 54.840 -0.029 0.000 0.779 360 L CB -0.063 41.993 42.059 -0.005 0.000 0.922 360 L HN 0.035 nan 8.230 nan 0.000 0.443 361 V N -0.436 119.346 119.914 -0.220 0.000 2.407 361 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 361 V C 2.407 178.401 176.094 -0.166 0.000 1.055 361 V CA 1.675 63.788 62.300 -0.312 0.000 1.049 361 V CB -0.421 30.956 31.823 -0.744 0.000 0.662 361 V HN 0.421 nan 8.190 nan 0.000 0.455 362 Q N 0.133 119.860 119.800 -0.123 0.000 2.119 362 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 362 Q C 2.075 178.073 176.000 -0.003 0.000 0.972 362 Q CA 1.785 57.564 55.803 -0.039 0.000 0.847 362 Q CB -0.528 28.200 28.738 -0.018 0.000 0.903 362 Q HN 0.465 nan 8.270 nan 0.000 0.433 363 V N 0.518 120.428 119.914 -0.005 0.000 2.392 363 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 363 V C 2.272 178.377 176.094 0.019 0.000 1.059 363 V CA 1.709 64.018 62.300 0.016 0.000 1.051 363 V CB -0.625 31.215 31.823 0.028 0.000 0.658 363 V HN 0.439 nan 8.190 nan 0.000 0.455 364 L N -0.347 120.879 121.223 0.005 0.000 1.973 364 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 364 L C 2.548 179.447 176.870 0.048 0.000 1.073 364 L CA 1.876 56.721 54.840 0.009 0.000 0.746 364 L CB -0.383 41.667 42.059 -0.015 0.000 0.891 364 L HN 0.196 nan 8.230 nan 0.000 0.433 365 V N 0.584 120.558 119.914 0.101 0.000 2.252 365 V HA -0.411 3.708 4.120 -0.001 0.000 0.255 365 V C 2.249 178.469 176.094 0.210 0.000 1.071 365 V CA 2.414 64.863 62.300 0.249 0.000 1.050 365 V CB -0.748 31.169 31.823 0.155 0.000 0.654 365 V HN 0.515 nan 8.190 nan 0.000 0.448 366 D N 0.328 120.791 120.400 0.104 0.000 2.084 366 D HA -0.091 4.549 4.640 -0.001 0.000 0.194 366 D C 2.212 178.548 176.300 0.061 0.000 0.990 366 D CA 1.699 55.744 54.000 0.075 0.000 0.826 366 D CB -0.829 39.996 40.800 0.043 0.000 0.971 366 D HN 0.478 nan 8.370 nan 0.000 0.453 367 G N 0.518 109.343 108.800 0.041 0.000 2.422 367 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 367 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 367 G C 1.822 176.728 174.900 0.011 0.000 1.146 367 G CA 0.677 45.790 45.100 0.022 0.000 0.769 367 G HN 0.237 nan 8.290 nan 0.000 0.547 368 V N 1.157 121.065 119.914 -0.011 0.000 2.427 368 V HA -0.177 3.942 4.120 -0.001 0.000 0.248 368 V C 2.603 178.670 176.094 -0.047 0.000 1.051 368 V CA 1.542 63.770 62.300 -0.120 0.000 1.048 368 V CB -0.417 31.177 31.823 -0.381 0.000 0.666 368 V HN 0.378 nan 8.190 nan 0.000 0.456 369 N N 0.087 118.867 118.700 0.134 0.000 2.069 369 N HA -0.153 4.587 4.740 -0.001 0.000 0.191 369 N C 1.921 177.458 175.510 0.044 0.000 1.031 369 N CA 1.562 54.712 53.050 0.167 0.000 0.852 369 N CB -0.165 38.418 38.487 0.160 0.000 1.018 369 N HN 0.379 nan 8.380 nan 0.000 0.423 370 L N 0.800 122.039 121.223 0.026 0.000 1.994 370 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 370 L C 2.155 179.014 176.870 -0.018 0.000 1.071 370 L CA 0.959 55.798 54.840 -0.000 0.000 0.745 370 L CB -0.305 41.757 42.059 0.005 0.000 0.892 370 L HN 0.111 nan 8.230 nan 0.000 0.431 371 L N 0.053 121.271 121.223 -0.007 0.000 1.997 371 L HA -0.317 4.023 4.340 -0.001 0.000 0.216 371 L C 2.405 179.242 176.870 -0.056 0.000 1.074 371 L CA 2.001 56.838 54.840 -0.004 0.000 0.763 371 L CB -0.905 41.170 42.059 0.027 0.000 0.890 371 L HN 0.230 nan 8.230 nan 0.000 0.434 372 I N -1.129 119.378 120.570 -0.105 0.000 2.226 372 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 372 I C 2.515 178.499 176.117 -0.222 0.000 1.100 372 I CA 1.202 62.360 61.300 -0.238 0.000 1.374 372 I CB -0.446 37.339 38.000 -0.358 0.000 1.057 372 I HN 0.254 nan 8.210 nan 0.000 0.413 373 A N -0.339 122.399 122.820 -0.135 0.000 1.933 373 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 373 A C 2.395 179.920 177.584 -0.097 0.000 1.175 373 A CA 1.757 53.730 52.037 -0.107 0.000 0.628 373 A CB -1.167 17.793 19.000 -0.066 0.000 0.814 373 A HN 0.548 nan 8.150 nan 0.000 0.444 374 C N -1.101 118.147 119.300 -0.087 0.000 2.446 374 C HA -0.033 4.427 4.460 -0.001 0.000 0.279 374 C C 2.349 177.283 174.990 -0.093 0.000 1.366 374 C CA 1.141 60.103 59.018 -0.094 0.000 1.763 374 C CB -1.177 26.508 27.740 -0.092 0.000 1.929 374 C HN 0.753 nan 8.230 nan 0.000 0.509 375 D N 0.352 120.711 120.400 -0.067 0.000 2.123 375 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 375 D C 2.212 178.464 176.300 -0.080 0.000 0.976 375 D CA 1.075 55.077 54.000 0.002 0.000 0.831 375 D CB 0.042 40.910 40.800 0.115 0.000 0.974 375 D HN 0.382 nan 8.370 nan 0.000 0.469 376 K N 0.087 120.430 120.400 -0.095 0.000 2.026 376 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 376 K C 2.032 178.531 176.600 -0.168 0.000 1.048 376 K CA 1.030 57.241 56.287 -0.127 0.000 0.929 376 K CB -0.052 32.390 32.500 -0.096 0.000 0.713 376 K HN -0.081 nan 8.250 nan 0.000 0.439 377 K N 1.442 121.764 120.400 -0.130 0.000 2.020 377 K HA -0.118 4.202 4.320 -0.001 0.000 0.212 377 K C 1.872 178.393 176.600 -0.132 0.000 1.050 377 K CA 1.406 57.626 56.287 -0.113 0.000 0.929 377 K CB -0.379 32.064 32.500 -0.094 0.000 0.714 377 K HN 0.051 nan 8.250 nan 0.000 0.443 378 L N 0.243 121.381 121.223 -0.142 0.000 2.046 378 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 378 L C 2.532 179.241 176.870 -0.269 0.000 1.077 378 L CA 1.715 56.484 54.840 -0.118 0.000 0.747 378 L CB -0.524 41.527 42.059 -0.014 0.000 0.896 378 L HN 0.430 nan 8.230 nan 0.000 0.432 379 E N 0.584 120.407 120.200 -0.628 0.000 2.160 379 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 379 E C 1.746 178.112 176.600 -0.391 0.000 0.991 379 E CA 1.134 56.937 56.400 -0.995 0.000 0.810 379 E CB 0.041 29.033 29.700 -1.179 0.000 0.742 379 E HN 0.459 nan 8.360 nan 0.000 0.466 380 A N -0.138 122.538 122.820 -0.240 0.000 2.327 380 A HA 0.315 4.635 4.320 -0.001 0.000 0.228 380 A C 1.471 179.008 177.584 -0.077 0.000 1.275 380 A CA 0.654 52.616 52.037 -0.125 0.000 0.875 380 A CB -0.549 18.394 19.000 -0.096 0.000 0.925 380 A HN 0.421 nan 8.150 nan 0.000 0.493 381 G N -0.855 107.902 108.800 -0.072 0.000 2.187 381 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.261 381 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.261 381 G C 0.120 175.009 174.900 -0.018 0.000 1.000 381 G CA 0.658 45.744 45.100 -0.024 0.000 0.718 381 G HN 0.666 nan 8.290 nan 0.000 0.519 382 Q N -0.103 119.676 119.800 -0.036 0.000 2.221 382 Q HA 0.571 4.911 4.340 -0.001 0.000 0.242 382 Q C 0.566 176.555 176.000 -0.019 0.000 0.940 382 Q CA -0.016 55.771 55.803 -0.026 0.000 0.896 382 Q CB 1.562 30.277 28.738 -0.038 0.000 1.226 382 Q HN 0.324 nan 8.270 nan 0.000 0.463 383 S N 0.618 116.314 115.700 -0.007 0.000 2.603 383 S HA 0.246 4.716 4.470 -0.001 0.000 0.268 383 S C 0.546 175.127 174.600 -0.032 0.000 1.317 383 S CA -0.384 57.817 58.200 0.002 0.000 1.012 383 S CB 0.252 63.463 63.200 0.018 0.000 0.926 383 S HN 0.611 nan 8.310 nan 0.000 0.539 384 I N 0.131 120.666 120.570 -0.057 0.000 4.225 384 I HA 0.417 4.587 4.170 -0.001 0.000 0.327 384 I C 1.168 177.247 176.117 -0.064 0.000 1.422 384 I CA -0.163 61.077 61.300 -0.100 0.000 1.150 384 I CB 0.151 38.024 38.000 -0.211 0.000 1.192 384 I HN 0.622 nan 8.210 nan 0.000 0.440 385 D N 2.441 122.837 120.400 -0.007 0.000 2.106 385 D HA -0.296 4.344 4.640 -0.001 0.000 0.191 385 D C 1.558 177.861 176.300 0.004 0.000 0.997 385 D CA 2.254 56.268 54.000 0.023 0.000 0.834 385 D CB -0.004 40.822 40.800 0.043 0.000 0.956 385 D HN 0.351 nan 8.370 nan 0.000 0.448 386 D N -0.708 119.690 120.400 -0.003 0.000 2.265 386 D HA -0.137 4.503 4.640 -0.001 0.000 0.208 386 D C 1.991 178.284 176.300 -0.012 0.000 0.977 386 D CA 0.656 54.653 54.000 -0.006 0.000 0.871 386 D CB -0.159 40.637 40.800 -0.007 0.000 0.925 386 D HN 0.435 nan 8.370 nan 0.000 0.485 387 M N -0.016 119.570 119.600 -0.022 0.000 2.288 387 M HA 0.030 4.510 4.480 -0.001 0.000 0.266 387 M C 1.017 177.305 176.300 -0.020 0.000 1.072 387 M CA 0.407 55.691 55.300 -0.027 0.000 1.132 387 M CB -0.185 32.389 32.600 -0.044 0.000 1.386 387 M HN -0.094 nan 8.290 nan 0.000 0.432 388 I N 2.245 122.806 120.570 -0.016 0.000 2.587 388 I HA -0.026 4.144 4.170 -0.001 0.000 0.284 388 I C -1.147 174.967 176.117 -0.005 0.000 1.134 388 I CA -1.303 59.994 61.300 -0.006 0.000 1.410 388 I CB 0.034 38.041 38.000 0.011 0.000 1.392 388 I HN -0.009 nan 8.210 nan 0.000 0.545 389 P HA -0.186 nan 4.420 nan 0.000 0.207 389 P C 0.315 177.608 177.300 -0.013 0.000 0.954 389 P CA 1.398 64.491 63.100 -0.012 0.000 0.990 389 P CB 0.203 31.893 31.700 -0.017 0.000 0.721 390 K N 0.000 120.389 120.400 -0.018 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 390 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 390 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543