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 1qk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MASKPIEDYG KGKGRIEPMY IPDNTFYNAD DFLVPPHCKP YIDKILLPGG DATA SEQUENCE LVKDRVEKLA YDIHRTYFGE ELHIICILKG SRGFFNLLID YLATIQKYSG DATA SEQUENCE RESSVPPFFE HYVRLKXXXX XXXXXQLTVL SDDLSIFRDK HVLIVEDIVA DATA SEQUENCE TGFTLTEFGE RLKAVGPKSM RIATLVEKRT XXXXSLKGDF VGFSIEDVWI DATA SEQUENCE VGCCYDFNEM FRDFDHVAVL SDAARKKFEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 A N 1.137 123.842 122.820 -0.191 0.000 2.067 2 A HA 0.460 4.781 4.320 0.001 0.000 0.217 2 A C 1.567 179.073 177.584 -0.129 0.000 1.156 2 A CA 1.200 53.031 52.037 -0.344 0.000 0.683 2 A CB -0.363 18.310 19.000 -0.545 0.000 0.808 2 A HN 2.451 nan 8.150 nan 0.000 0.455 3 S N 0.018 115.730 115.700 0.020 0.000 2.560 3 S HA 0.371 4.842 4.470 0.001 0.000 0.284 3 S C -0.317 174.329 174.600 0.077 0.000 1.327 3 S CA 0.238 58.514 58.200 0.126 0.000 1.055 3 S CB 0.696 63.956 63.200 0.100 0.000 0.868 3 S HN 0.535 nan 8.310 nan 0.000 0.506 4 K N 2.654 123.121 120.400 0.111 0.000 2.606 4 K HA 0.447 4.768 4.320 0.001 0.000 0.259 4 K C -3.380 173.273 176.600 0.089 0.000 1.001 4 K CA -1.274 55.062 56.287 0.081 0.000 0.881 4 K CB 1.353 33.903 32.500 0.083 0.000 1.288 4 K HN 0.394 nan 8.250 nan 0.000 0.452 5 P HA 0.005 nan 4.420 nan 0.000 0.264 5 P C 0.913 178.252 177.300 0.064 0.000 1.193 5 P CA -0.448 62.684 63.100 0.053 0.000 0.763 5 P CB 0.342 32.064 31.700 0.037 0.000 0.810 6 I N 2.334 122.937 120.570 0.055 0.000 2.236 6 I HA -0.256 3.914 4.170 0.001 0.000 0.249 6 I C 1.690 177.851 176.117 0.075 0.000 1.102 6 I CA 1.833 63.164 61.300 0.053 0.000 1.365 6 I CB -1.373 36.630 38.000 0.005 0.000 1.051 6 I HN 0.403 nan 8.210 nan 0.000 0.420 7 E N 0.813 121.046 120.200 0.054 0.000 2.267 7 E HA -0.193 4.157 4.350 0.001 0.000 0.197 7 E C 1.565 178.208 176.600 0.072 0.000 0.998 7 E CA 0.956 57.389 56.400 0.055 0.000 0.830 7 E CB -0.308 29.412 29.700 0.034 0.000 0.751 7 E HN 0.477 nan 8.360 nan 0.000 0.491 8 D N -0.646 119.798 120.400 0.073 0.000 2.355 8 D HA -0.100 4.540 4.640 0.001 0.000 0.218 8 D C -0.021 176.319 176.300 0.068 0.000 1.004 8 D CA 0.085 54.117 54.000 0.053 0.000 0.880 8 D CB -0.271 40.549 40.800 0.033 0.000 0.911 8 D HN 0.244 nan 8.370 nan 0.000 0.528 9 Y N 1.525 121.826 120.300 0.002 0.000 2.802 9 Y HA 0.157 4.707 4.550 0.001 0.000 0.333 9 Y C 1.515 177.418 175.900 0.005 0.000 1.244 9 Y CA 1.147 59.249 58.100 0.004 0.000 1.558 9 Y CB 0.190 38.648 38.460 -0.004 0.000 1.233 9 Y HN 0.203 nan 8.280 nan 0.000 0.547 10 G N 4.553 112.977 108.800 -0.626 0.000 2.176 10 G HA2 -0.312 3.649 3.960 0.001 0.000 0.253 10 G HA3 -0.312 3.649 3.960 0.001 0.000 0.253 10 G C 1.002 175.776 174.900 -0.210 0.000 0.979 10 G CA 0.427 45.217 45.100 -0.515 0.000 0.641 10 G HN 0.657 nan 8.290 nan 0.000 0.530 11 K N 0.050 120.364 120.400 -0.143 0.000 2.356 11 K HA 0.359 4.680 4.320 0.001 0.000 0.195 11 K C 1.869 178.420 176.600 -0.083 0.000 1.037 11 K CA 0.503 56.742 56.287 -0.081 0.000 1.014 11 K CB 0.135 32.608 32.500 -0.046 0.000 0.815 11 K HN 1.268 nan 8.250 nan 0.000 0.507 12 G N 3.256 111.989 108.800 -0.111 0.000 2.249 12 G HA2 -0.328 3.633 3.960 0.001 0.000 0.273 12 G HA3 -0.328 3.633 3.960 0.001 0.000 0.273 12 G C -0.118 174.724 174.900 -0.097 0.000 1.036 12 G CA 0.325 45.357 45.100 -0.113 0.000 0.824 12 G HN 0.304 nan 8.290 nan 0.000 0.504 13 K N 0.414 120.764 120.400 -0.084 0.000 2.436 13 K HA 0.382 4.703 4.320 0.001 0.000 0.282 13 K C 1.530 178.081 176.600 -0.080 0.000 1.044 13 K CA 0.755 57.003 56.287 -0.065 0.000 1.028 13 K CB -0.369 32.103 32.500 -0.047 0.000 0.919 13 K HN 1.509 nan 8.250 nan 0.000 0.474 14 G N 3.817 112.576 108.800 -0.067 0.000 2.179 14 G HA2 -0.339 3.621 3.960 0.001 0.000 0.257 14 G HA3 -0.339 3.621 3.960 0.001 0.000 0.257 14 G C 0.081 174.925 174.900 -0.093 0.000 1.010 14 G CA 0.832 45.892 45.100 -0.067 0.000 0.736 14 G HN 0.852 nan 8.290 nan 0.000 0.513 15 R N -0.683 119.751 120.500 -0.109 0.000 2.649 15 R HA 0.660 5.001 4.340 0.001 0.000 0.270 15 R C 0.230 176.485 176.300 -0.075 0.000 1.105 15 R CA -0.744 55.274 56.100 -0.137 0.000 1.193 15 R CB 0.840 31.051 30.300 -0.149 0.000 1.120 15 R HN 0.199 nan 8.270 nan 0.000 0.561 16 I N 1.992 122.527 120.570 -0.060 0.000 2.342 16 I HA 0.100 4.270 4.170 0.001 0.000 0.291 16 I C 0.421 176.529 176.117 -0.016 0.000 1.010 16 I CA -0.611 60.679 61.300 -0.016 0.000 1.308 16 I CB 1.377 39.390 38.000 0.021 0.000 1.400 16 I HN 0.560 nan 8.210 nan 0.000 0.488 17 E N 7.761 127.956 120.200 -0.009 0.000 2.418 17 E HA 0.163 4.514 4.350 0.001 0.000 0.261 17 E C -2.003 174.598 176.600 0.001 0.000 1.070 17 E CA -1.328 55.072 56.400 -0.000 0.000 0.931 17 E CB 0.054 29.760 29.700 0.011 0.000 0.954 17 E HN 0.357 nan 8.360 nan 0.000 0.439 18 P HA 0.073 nan 4.420 nan 0.000 0.277 18 P C -0.121 177.174 177.300 -0.009 0.000 1.276 18 P CA -0.415 62.667 63.100 -0.030 0.000 0.788 18 P CB 0.547 32.233 31.700 -0.023 0.000 1.114 19 M N 1.200 120.754 119.600 -0.077 0.000 2.146 19 M HA 0.158 4.639 4.480 0.001 0.000 0.352 19 M C -1.008 175.368 176.300 0.127 0.000 1.343 19 M CA -0.593 54.713 55.300 0.010 0.000 1.115 19 M CB -0.127 32.438 32.600 -0.058 0.000 1.657 19 M HN 0.290 nan 8.290 nan 0.000 0.471 20 Y N 6.462 126.788 120.300 0.043 0.000 2.365 20 Y HA 0.343 4.894 4.550 0.001 0.000 0.340 20 Y C -0.778 175.156 175.900 0.056 0.000 1.016 20 Y CA -0.589 57.538 58.100 0.045 0.000 1.196 20 Y CB 0.538 39.007 38.460 0.015 0.000 1.167 20 Y HN 0.524 nan 8.280 nan 0.000 0.509 21 I N 9.606 129.998 120.570 -0.297 0.000 2.330 21 I HA 0.263 4.434 4.170 0.001 0.000 0.286 21 I C -2.272 173.594 176.117 -0.418 0.000 1.025 21 I CA -3.036 58.136 61.300 -0.214 0.000 1.197 21 I CB 0.503 38.416 38.000 -0.146 0.000 1.358 21 I HN 0.505 nan 8.210 nan 0.000 0.467 22 P HA 0.075 nan 4.420 nan 0.000 0.270 22 P C -0.451 176.748 177.300 -0.169 0.000 1.223 22 P CA -0.205 62.882 63.100 -0.023 0.000 0.785 22 P CB 0.660 32.424 31.700 0.106 0.000 0.923 23 D N 0.558 120.899 120.400 -0.099 0.000 2.419 23 D HA 0.005 4.645 4.640 0.001 0.000 0.236 23 D C 0.603 176.765 176.300 -0.231 0.000 1.165 23 D CA 0.680 54.597 54.000 -0.138 0.000 0.882 23 D CB -0.602 40.173 40.800 -0.043 0.000 1.201 23 D HN 0.353 nan 8.370 nan 0.000 0.443 24 N N -0.719 117.784 118.700 -0.327 0.000 2.725 24 N HA -0.173 4.568 4.740 0.001 0.000 0.249 24 N C -1.171 173.919 175.510 -0.699 0.000 1.103 24 N CA 1.005 53.805 53.050 -0.417 0.000 0.707 24 N CB -0.741 37.688 38.487 -0.097 0.000 1.043 24 N HN 0.265 nan 8.380 nan 0.000 0.553 25 T N 0.587 114.515 114.554 -1.043 0.000 2.788 25 T HA 0.648 4.998 4.350 0.001 0.000 0.296 25 T C -0.518 173.588 174.700 -0.989 0.000 1.009 25 T CA -0.224 61.421 62.100 -0.759 0.000 0.949 25 T CB 0.490 69.103 68.868 -0.426 0.000 0.946 25 T HN 0.160 nan 8.240 nan 0.000 0.453 26 F N 0.868 120.720 119.950 -0.163 0.000 2.662 26 F HA 0.585 5.113 4.527 0.001 0.000 0.312 26 F C -0.786 174.895 175.800 -0.198 0.000 1.113 26 F CA -1.505 56.423 58.000 -0.121 0.000 0.951 26 F CB 1.480 40.450 39.000 -0.050 0.000 1.344 26 F HN 0.359 nan 8.300 nan 0.000 0.462 27 Y N 0.350 120.787 120.300 0.227 0.000 2.488 27 Y HA 0.394 4.945 4.550 0.001 0.000 0.325 27 Y C 0.085 176.102 175.900 0.194 0.000 1.204 27 Y CA -0.959 57.266 58.100 0.208 0.000 1.229 27 Y CB 1.005 39.643 38.460 0.296 0.000 1.274 27 Y HN 0.377 nan 8.280 nan 0.000 0.493 28 N N 0.620 119.533 118.700 0.355 0.000 2.499 28 N HA 0.224 4.964 4.740 0.001 0.000 0.281 28 N C 0.459 176.154 175.510 0.309 0.000 1.098 28 N CA 0.147 53.337 53.050 0.234 0.000 0.979 28 N CB 1.824 40.403 38.487 0.152 0.000 1.121 28 N HN 0.879 nan 8.380 nan 0.000 0.466 29 A N 2.004 124.933 122.820 0.181 0.000 1.978 29 A HA -0.199 4.122 4.320 0.001 0.000 0.220 29 A C 1.479 179.216 177.584 0.255 0.000 1.170 29 A CA 1.475 53.626 52.037 0.189 0.000 0.636 29 A CB -0.362 18.666 19.000 0.048 0.000 0.810 29 A HN 0.817 nan 8.150 nan 0.000 0.448 30 D N -0.106 120.391 120.400 0.162 0.000 2.265 30 D HA -0.175 4.465 4.640 0.001 0.000 0.208 30 D C 0.269 176.629 176.300 0.100 0.000 0.977 30 D CA 1.240 55.306 54.000 0.111 0.000 0.871 30 D CB -0.461 40.377 40.800 0.064 0.000 0.925 30 D HN 0.362 nan 8.370 nan 0.000 0.485 31 D N -0.495 119.978 120.400 0.121 0.000 2.355 31 D HA 0.092 4.733 4.640 0.001 0.000 0.218 31 D C 0.144 176.271 176.300 -0.288 0.000 1.004 31 D CA 0.237 54.181 54.000 -0.094 0.000 0.880 31 D CB 0.053 40.737 40.800 -0.194 0.000 0.911 31 D HN 0.239 nan 8.370 nan 0.000 0.528 32 F N -0.099 119.838 119.950 -0.021 0.000 2.541 32 F HA 0.339 4.867 4.527 0.001 0.000 0.331 32 F C 0.128 175.959 175.800 0.050 0.000 1.057 32 F CA -1.438 56.543 58.000 -0.031 0.000 0.975 32 F CB 1.206 40.126 39.000 -0.134 0.000 1.246 32 F HN -0.334 nan 8.300 nan 0.000 0.484 33 L N 3.711 125.102 121.223 0.280 0.000 2.295 33 L HA 0.482 4.822 4.340 0.001 0.000 0.288 33 L C -0.551 176.492 176.870 0.289 0.000 1.079 33 L CA -0.517 54.452 54.840 0.215 0.000 0.830 33 L CB 0.093 42.246 42.059 0.155 0.000 1.200 33 L HN 0.365 nan 8.230 nan 0.000 0.438 34 V N 4.891 124.959 119.914 0.256 0.000 2.435 34 V HA 0.763 4.884 4.120 0.001 0.000 0.290 34 V C -2.338 173.848 176.094 0.152 0.000 1.030 34 V CA -1.734 60.743 62.300 0.296 0.000 0.881 34 V CB 0.842 32.798 31.823 0.222 0.000 0.983 34 V HN 0.702 nan 8.190 nan 0.000 0.445 35 P HA 0.375 nan 4.420 nan 0.000 0.274 35 P C -2.320 174.958 177.300 -0.037 0.000 1.237 35 P CA -1.852 61.273 63.100 0.042 0.000 0.793 35 P CB 0.255 31.984 31.700 0.047 0.000 0.977 36 P HA -0.197 nan 4.420 nan 0.000 0.216 36 P C 1.162 178.522 177.300 0.099 0.000 1.150 36 P CA 1.764 64.907 63.100 0.073 0.000 0.843 36 P CB -0.573 31.197 31.700 0.115 0.000 0.787 37 H N -3.600 115.561 119.070 0.152 0.000 2.547 37 H HA 0.116 4.672 4.556 0.001 0.000 0.272 37 H C 1.244 176.777 175.328 0.341 0.000 0.989 37 H CA 0.661 56.843 56.048 0.223 0.000 1.214 37 H CB -1.125 28.744 29.762 0.178 0.000 1.389 37 H HN 0.067 nan 8.280 nan 0.000 0.577 38 C N -0.075 119.143 119.300 -0.137 0.000 2.791 38 C HA 0.171 4.631 4.460 0.001 0.000 0.288 38 C C 2.470 177.422 174.990 -0.063 0.000 1.271 38 C CA -0.174 58.840 59.018 -0.007 0.000 1.726 38 C CB -0.212 27.324 27.740 -0.340 0.000 2.145 38 C HN 0.623 nan 8.230 nan 0.000 0.572 39 K N 1.778 122.119 120.400 -0.098 0.000 2.044 39 K HA -0.184 4.137 4.320 0.001 0.000 0.210 39 K C -0.922 175.548 176.600 -0.216 0.000 1.049 39 K CA 1.931 58.144 56.287 -0.124 0.000 0.927 39 K CB -0.806 31.653 32.500 -0.068 0.000 0.713 39 K HN 0.328 nan 8.250 nan 0.000 0.443 40 P HA -0.116 nan 4.420 nan 0.000 0.222 40 P C 0.117 177.027 177.300 -0.650 0.000 1.147 40 P CA 1.191 63.923 63.100 -0.613 0.000 0.790 40 P CB 0.083 31.221 31.700 -0.936 0.000 0.780 41 Y N -2.299 117.996 120.300 -0.008 0.000 2.430 41 Y HA 0.233 4.783 4.550 0.001 0.000 0.248 41 Y C 0.952 176.710 175.900 -0.237 0.000 1.108 41 Y CA -0.622 57.449 58.100 -0.047 0.000 1.264 41 Y CB 0.262 38.825 38.460 0.172 0.000 1.172 41 Y HN -0.186 nan 8.280 nan 0.000 0.520 42 I N 1.402 121.850 120.570 -0.204 0.000 2.354 42 I HA 0.201 4.371 4.170 0.001 0.000 0.292 42 I C -0.113 175.890 176.117 -0.190 0.000 0.989 42 I CA -0.218 60.898 61.300 -0.308 0.000 1.188 42 I CB 1.645 39.331 38.000 -0.525 0.000 1.342 42 I HN 0.207 nan 8.210 nan 0.000 0.457 43 D N 4.091 124.385 120.400 -0.176 0.000 2.753 43 D HA 0.118 4.759 4.640 0.001 0.000 0.291 43 D C 0.183 176.415 176.300 -0.113 0.000 1.075 43 D CA 0.517 54.442 54.000 -0.125 0.000 0.946 43 D CB 1.034 41.757 40.800 -0.129 0.000 1.376 43 D HN 0.428 nan 8.370 nan 0.000 0.482 44 K N 1.268 121.555 120.400 -0.188 0.000 2.307 44 K HA 0.522 4.843 4.320 0.001 0.000 0.263 44 K C -0.458 176.063 176.600 -0.132 0.000 0.973 44 K CA -0.362 55.796 56.287 -0.215 0.000 0.846 44 K CB 2.680 34.813 32.500 -0.612 0.000 1.100 44 K HN -0.090 nan 8.250 nan 0.000 0.438 45 I N 4.729 125.305 120.570 0.009 0.000 2.297 45 I HA 0.008 4.178 4.170 0.001 0.000 0.291 45 I C 1.040 177.268 176.117 0.186 0.000 1.033 45 I CA -0.319 60.987 61.300 0.010 0.000 1.253 45 I CB 1.109 38.948 38.000 -0.268 0.000 1.396 45 I HN 0.585 nan 8.210 nan 0.000 0.476 46 L N 8.732 130.048 121.223 0.155 0.000 2.095 46 L HA 0.166 4.507 4.340 0.001 0.000 0.204 46 L C 0.186 177.091 176.870 0.059 0.000 1.080 46 L CA 1.846 56.797 54.840 0.185 0.000 0.759 46 L CB 0.186 42.307 42.059 0.104 0.000 0.914 46 L HN 0.428 nan 8.230 nan 0.000 0.439 47 L N 0.729 121.918 121.223 -0.058 0.000 2.457 47 L HA 0.432 4.773 4.340 0.001 0.000 0.266 47 L C -2.414 174.391 176.870 -0.109 0.000 0.979 47 L CA -1.896 52.849 54.840 -0.159 0.000 0.857 47 L CB 1.358 43.151 42.059 -0.442 0.000 1.213 47 L HN -0.131 nan 8.230 nan 0.000 0.418 48 P HA 0.016 nan 4.420 nan 0.000 0.267 48 P C 0.987 178.348 177.300 0.101 0.000 1.200 48 P CA 0.109 63.175 63.100 -0.057 0.000 0.772 48 P CB 1.014 32.672 31.700 -0.070 0.000 0.855 49 G N 2.759 111.715 108.800 0.260 0.000 2.442 49 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 49 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 49 G C 1.651 176.598 174.900 0.078 0.000 1.141 49 G CA 0.936 46.052 45.100 0.027 0.000 0.763 49 G HN 0.636 nan 8.290 nan 0.000 0.554 50 G N 0.152 109.025 108.800 0.120 0.000 2.484 50 G HA2 -0.043 3.917 3.960 0.001 0.000 0.218 50 G HA3 -0.043 3.917 3.960 0.001 0.000 0.218 50 G C 1.627 176.598 174.900 0.119 0.000 1.130 50 G CA 0.424 45.589 45.100 0.107 0.000 0.784 50 G HN 0.402 nan 8.290 nan 0.000 0.543 51 L N 0.535 121.828 121.223 0.117 0.000 2.093 51 L HA -0.043 4.298 4.340 0.001 0.000 0.208 51 L C 2.848 179.891 176.870 0.288 0.000 1.085 51 L CA 0.904 55.845 54.840 0.169 0.000 0.755 51 L CB -0.190 41.951 42.059 0.137 0.000 0.904 51 L HN 0.129 nan 8.230 nan 0.000 0.435 52 V N 0.517 120.570 119.914 0.232 0.000 2.295 52 V HA -0.329 3.791 4.120 0.001 0.000 0.246 52 V C 2.477 178.737 176.094 0.277 0.000 1.049 52 V CA 2.128 64.619 62.300 0.318 0.000 1.024 52 V CB -0.556 31.373 31.823 0.177 0.000 0.648 52 V HN 0.472 nan 8.190 nan 0.000 0.447 53 K N 0.045 120.572 120.400 0.212 0.000 2.063 53 K HA -0.193 4.128 4.320 0.001 0.000 0.208 53 K C 1.876 178.602 176.600 0.211 0.000 1.048 53 K CA 1.791 58.227 56.287 0.248 0.000 0.928 53 K CB -0.396 32.233 32.500 0.215 0.000 0.713 53 K HN 0.466 nan 8.250 nan 0.000 0.442 54 D N 0.441 120.933 120.400 0.152 0.000 2.144 54 D HA -0.157 4.483 4.640 0.001 0.000 0.199 54 D C 1.989 178.299 176.300 0.016 0.000 0.984 54 D CA 1.067 55.111 54.000 0.074 0.000 0.834 54 D CB -0.056 40.791 40.800 0.079 0.000 0.955 54 D HN 0.045 nan 8.370 nan 0.000 0.465 55 R N 0.800 121.337 120.500 0.061 0.000 2.090 55 R HA -0.034 4.307 4.340 0.001 0.000 0.228 55 R C 2.117 178.392 176.300 -0.041 0.000 1.110 55 R CA 0.587 56.655 56.100 -0.053 0.000 0.973 55 R CB -0.568 29.621 30.300 -0.186 0.000 0.869 55 R HN -0.013 nan 8.270 nan 0.000 0.440 56 V N 1.003 120.961 119.914 0.072 0.000 2.407 56 V HA -0.202 3.919 4.120 0.001 0.000 0.248 56 V C 2.264 178.292 176.094 -0.110 0.000 1.055 56 V CA 2.124 64.516 62.300 0.154 0.000 1.049 56 V CB -0.546 31.500 31.823 0.372 0.000 0.662 56 V HN 0.496 nan 8.190 nan 0.000 0.455 57 E N 0.529 120.464 120.200 -0.442 0.000 2.085 57 E HA -0.325 4.025 4.350 0.001 0.000 0.194 57 E C 2.213 178.599 176.600 -0.358 0.000 0.994 57 E CA 1.695 57.545 56.400 -0.918 0.000 0.801 57 E CB -0.040 29.183 29.700 -0.796 0.000 0.743 57 E HN 0.428 nan 8.360 nan 0.000 0.453 58 K N 0.764 121.057 120.400 -0.178 0.000 2.097 58 K HA -0.071 4.249 4.320 0.001 0.000 0.205 58 K C 2.097 178.712 176.600 0.026 0.000 1.050 58 K CA 1.050 57.307 56.287 -0.049 0.000 0.938 58 K CB -0.368 32.102 32.500 -0.050 0.000 0.718 58 K HN 0.200 nan 8.250 nan 0.000 0.442 59 L N -0.084 121.146 121.223 0.012 0.000 2.017 59 L HA -0.149 4.192 4.340 0.001 0.000 0.208 59 L C 2.449 179.309 176.870 -0.018 0.000 1.073 59 L CA 1.375 56.253 54.840 0.062 0.000 0.745 59 L CB -0.806 41.340 42.059 0.144 0.000 0.894 59 L HN 0.255 nan 8.230 nan 0.000 0.432 60 A N -0.542 122.257 122.820 -0.036 0.000 1.883 60 A HA -0.308 4.012 4.320 0.001 0.000 0.217 60 A C 2.197 179.783 177.584 0.004 0.000 1.186 60 A CA 1.776 53.786 52.037 -0.046 0.000 0.624 60 A CB -1.032 17.963 19.000 -0.009 0.000 0.822 60 A HN 0.442 nan 8.150 nan 0.000 0.444 61 Y N 1.175 121.434 120.300 -0.067 0.000 2.165 61 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 61 Y C 1.986 177.928 175.900 0.071 0.000 1.155 61 Y CA 2.051 60.158 58.100 0.012 0.000 1.164 61 Y CB -0.158 38.283 38.460 -0.032 0.000 0.978 61 Y HN 0.390 nan 8.280 nan 0.000 0.513 62 D N 0.056 120.509 120.400 0.088 0.000 2.123 62 D HA -0.213 4.427 4.640 0.001 0.000 0.196 62 D C 2.304 178.579 176.300 -0.042 0.000 0.992 62 D CA 1.879 55.932 54.000 0.089 0.000 0.833 62 D CB -0.426 40.518 40.800 0.239 0.000 0.954 62 D HN 0.428 nan 8.370 nan 0.000 0.455 63 I N 0.342 120.758 120.570 -0.258 0.000 2.226 63 I HA -0.280 3.891 4.170 0.001 0.000 0.245 63 I C 2.412 178.502 176.117 -0.045 0.000 1.100 63 I CA 1.096 62.176 61.300 -0.366 0.000 1.374 63 I CB -0.245 37.478 38.000 -0.460 0.000 1.057 63 I HN 0.070 nan 8.210 nan 0.000 0.413 64 H N 1.183 120.176 119.070 -0.129 0.000 2.387 64 H HA -0.109 4.448 4.556 0.001 0.000 0.299 64 H C 2.271 177.542 175.328 -0.095 0.000 1.090 64 H CA 1.540 57.544 56.048 -0.073 0.000 1.332 64 H CB 0.086 29.739 29.762 -0.181 0.000 1.386 64 H HN 0.003 nan 8.280 nan 0.000 0.516 65 R N -0.293 119.972 120.500 -0.392 0.000 2.115 65 R HA -0.051 4.290 4.340 0.001 0.000 0.230 65 R C 2.142 178.300 176.300 -0.236 0.000 1.111 65 R CA 1.502 57.376 56.100 -0.377 0.000 0.976 65 R CB -0.742 29.423 30.300 -0.225 0.000 0.870 65 R HN 0.444 nan 8.270 nan 0.000 0.445 66 T N -0.258 114.175 114.554 -0.201 0.000 2.851 66 T HA -0.054 4.297 4.350 0.001 0.000 0.262 66 T C 1.124 175.558 174.700 -0.445 0.000 1.043 66 T CA 1.156 63.064 62.100 -0.319 0.000 1.140 66 T CB -0.114 68.537 68.868 -0.360 0.000 0.872 66 T HN 0.307 nan 8.240 nan 0.000 0.446 67 Y N -0.586 119.665 120.300 -0.082 0.000 2.481 67 Y HA 0.415 4.966 4.550 0.001 0.000 0.247 67 Y C 0.462 176.311 175.900 -0.084 0.000 1.151 67 Y CA -1.580 56.464 58.100 -0.094 0.000 1.238 67 Y CB 0.056 38.472 38.460 -0.073 0.000 1.179 67 Y HN 0.102 nan 8.280 nan 0.000 0.524 68 F N 1.719 121.595 119.950 -0.123 0.000 2.623 68 F HA 0.258 4.786 4.527 0.001 0.000 0.386 68 F C 1.375 177.144 175.800 -0.052 0.000 1.068 68 F CA 1.325 59.242 58.000 -0.137 0.000 1.265 68 F CB 0.431 39.223 39.000 -0.347 0.000 1.026 68 F HN 0.345 nan 8.300 nan 0.000 0.568 69 G N 3.331 111.574 108.800 -0.928 0.000 2.155 69 G HA2 -0.241 3.719 3.960 0.001 0.000 0.257 69 G HA3 -0.241 3.719 3.960 0.001 0.000 0.257 69 G C -0.144 174.633 174.900 -0.204 0.000 0.983 69 G CA 0.212 44.944 45.100 -0.613 0.000 0.676 69 G HN 0.635 nan 8.290 nan 0.000 0.528 70 E N 0.211 120.350 120.200 -0.101 0.000 2.222 70 E HA 0.350 4.701 4.350 0.001 0.000 0.267 70 E C -0.012 176.652 176.600 0.107 0.000 0.884 70 E CA -0.759 55.675 56.400 0.057 0.000 0.764 70 E CB 1.612 31.357 29.700 0.076 0.000 1.169 70 E HN 0.499 nan 8.360 nan 0.000 0.413 71 E N 2.713 123.034 120.200 0.201 0.000 2.366 71 E HA 0.098 4.449 4.350 0.001 0.000 0.266 71 E C -1.044 175.723 176.600 0.278 0.000 1.015 71 E CA -0.257 56.292 56.400 0.249 0.000 0.906 71 E CB 0.401 30.285 29.700 0.308 0.000 0.979 71 E HN 0.127 nan 8.360 nan 0.000 0.443 72 L N 6.530 127.824 121.223 0.118 0.000 2.349 72 L HA 0.294 4.635 4.340 0.001 0.000 0.278 72 L C -1.440 175.429 176.870 -0.002 0.000 0.996 72 L CA -0.549 54.288 54.840 -0.006 0.000 0.825 72 L CB 1.539 43.451 42.059 -0.245 0.000 1.243 72 L HN 0.599 nan 8.230 nan 0.000 0.412 73 H N 6.792 125.996 119.070 0.222 0.000 2.556 73 H HA 0.454 5.011 4.556 0.001 0.000 0.310 73 H C -0.717 174.754 175.328 0.238 0.000 1.057 73 H CA -0.301 55.970 56.048 0.372 0.000 1.264 73 H CB 1.411 31.413 29.762 0.401 0.000 1.404 73 H HN 0.526 nan 8.280 nan 0.000 0.462 74 I N 5.366 126.144 120.570 0.347 0.000 2.354 74 I HA 0.261 4.432 4.170 0.001 0.000 0.292 74 I C 0.189 176.455 176.117 0.248 0.000 0.989 74 I CA -0.543 60.877 61.300 0.201 0.000 1.188 74 I CB 1.688 39.728 38.000 0.068 0.000 1.342 74 I HN 0.338 nan 8.210 nan 0.000 0.457 75 I N 5.774 126.401 120.570 0.095 0.000 2.339 75 I HA 0.227 4.398 4.170 0.001 0.000 0.290 75 I C -0.116 175.880 176.117 -0.202 0.000 0.994 75 I CA -0.489 60.781 61.300 -0.050 0.000 1.191 75 I CB 1.656 39.609 38.000 -0.079 0.000 1.343 75 I HN 0.601 nan 8.210 nan 0.000 0.458 76 C N 8.306 127.243 119.300 -0.605 0.000 2.325 76 C HA 0.401 4.862 4.460 0.001 0.000 0.347 76 C C 0.411 175.199 174.990 -0.336 0.000 1.263 76 C CA -0.664 57.907 59.018 -0.745 0.000 1.806 76 C CB -0.611 26.188 27.740 -1.570 0.000 2.405 76 C HN 0.526 nan 8.230 nan 0.000 0.537 77 I N 8.516 128.968 120.570 -0.197 0.000 2.329 77 I HA 0.193 4.364 4.170 0.001 0.000 0.295 77 I C 0.516 176.578 176.117 -0.091 0.000 1.109 77 I CA 0.279 61.485 61.300 -0.157 0.000 1.297 77 I CB -0.346 37.571 38.000 -0.138 0.000 1.433 77 I HN 0.611 nan 8.210 nan 0.000 0.509 78 L N 6.581 127.761 121.223 -0.071 0.000 2.439 78 L HA 0.258 4.598 4.340 0.001 0.000 0.261 78 L C 1.587 178.443 176.870 -0.024 0.000 1.153 78 L CA -0.413 54.407 54.840 -0.033 0.000 0.808 78 L CB 0.772 42.821 42.059 -0.016 0.000 1.126 78 L HN 0.494 nan 8.230 nan 0.000 0.460 79 K N 1.336 121.729 120.400 -0.011 0.000 2.243 79 K HA 0.005 4.325 4.320 0.001 0.000 0.201 79 K C 1.885 178.479 176.600 -0.011 0.000 1.051 79 K CA 0.856 57.136 56.287 -0.012 0.000 0.970 79 K CB -0.089 32.406 32.500 -0.008 0.000 0.755 79 K HN 0.921 nan 8.250 nan 0.000 0.465 80 G N 1.465 110.262 108.800 -0.006 0.000 2.469 80 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 80 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 80 G C 1.369 176.239 174.900 -0.049 0.000 1.150 80 G CA 0.905 45.985 45.100 -0.033 0.000 0.763 80 G HN 0.206 nan 8.290 nan 0.000 0.561 81 S N -0.049 115.660 115.700 0.015 0.000 2.607 81 S HA 0.071 4.541 4.470 0.001 0.000 0.224 81 S C 2.027 176.698 174.600 0.119 0.000 0.969 81 S CA 0.150 58.409 58.200 0.098 0.000 0.927 81 S CB 0.044 63.307 63.200 0.105 0.000 0.772 81 S HN 0.478 nan 8.310 nan 0.000 0.533 82 R N 1.729 122.268 120.500 0.065 0.000 2.096 82 R HA -0.155 4.186 4.340 0.001 0.000 0.240 82 R C 2.318 178.703 176.300 0.141 0.000 1.139 82 R CA 1.858 58.021 56.100 0.105 0.000 0.952 82 R CB -0.925 29.404 30.300 0.048 0.000 0.854 82 R HN 0.466 nan 8.270 nan 0.000 0.436 83 G N 0.399 109.250 108.800 0.085 0.000 2.433 83 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 83 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 83 G C 1.268 176.266 174.900 0.163 0.000 1.186 83 G CA 0.623 45.773 45.100 0.083 0.000 0.779 83 G HN 0.414 nan 8.290 nan 0.000 0.543 84 F N 1.070 121.037 119.950 0.028 0.000 2.134 84 F HA 0.025 4.553 4.527 0.001 0.000 0.299 84 F C 2.136 177.983 175.800 0.079 0.000 1.097 84 F CA 0.932 58.968 58.000 0.061 0.000 1.264 84 F CB -0.731 38.310 39.000 0.069 0.000 1.001 84 F HN 0.147 nan 8.300 nan 0.000 0.479 85 F N 1.552 121.382 119.950 -0.200 0.000 2.102 85 F HA -0.223 4.305 4.527 0.001 0.000 0.298 85 F C 2.250 177.900 175.800 -0.250 0.000 1.105 85 F CA 2.101 59.894 58.000 -0.344 0.000 1.239 85 F CB -0.760 38.124 39.000 -0.193 0.000 0.991 85 F HN -0.070 nan 8.300 nan 0.000 0.474 86 N N 0.903 119.591 118.700 -0.021 0.000 2.166 86 N HA -0.172 4.569 4.740 0.001 0.000 0.186 86 N C 2.084 177.471 175.510 -0.204 0.000 1.019 86 N CA 1.608 54.585 53.050 -0.121 0.000 0.856 86 N CB -0.672 37.831 38.487 0.025 0.000 0.993 86 N HN 0.370 nan 8.380 nan 0.000 0.426 87 L N 0.243 121.395 121.223 -0.119 0.000 2.017 87 L HA -0.151 4.190 4.340 0.001 0.000 0.208 87 L C 2.293 179.072 176.870 -0.151 0.000 1.073 87 L CA 0.683 55.454 54.840 -0.115 0.000 0.745 87 L CB -0.413 41.697 42.059 0.086 0.000 0.894 87 L HN 0.126 nan 8.230 nan 0.000 0.432 88 L N 0.645 121.735 121.223 -0.221 0.000 2.017 88 L HA -0.204 4.137 4.340 0.001 0.000 0.208 88 L C 2.367 179.002 176.870 -0.392 0.000 1.073 88 L CA 1.800 56.477 54.840 -0.273 0.000 0.745 88 L CB -0.410 41.301 42.059 -0.580 0.000 0.894 88 L HN 0.288 nan 8.230 nan 0.000 0.432 89 I N -3.577 116.581 120.570 -0.687 0.000 2.439 89 I HA -0.150 4.020 4.170 0.001 0.000 0.251 89 I C 2.088 178.005 176.117 -0.332 0.000 1.139 89 I CA 1.701 62.519 61.300 -0.805 0.000 1.438 89 I CB -0.799 36.392 38.000 -1.348 0.000 1.085 89 I HN 0.251 nan 8.210 nan 0.000 0.427 90 D N 0.759 120.981 120.400 -0.296 0.000 2.097 90 D HA -0.235 4.406 4.640 0.001 0.000 0.195 90 D C 2.105 178.283 176.300 -0.204 0.000 0.989 90 D CA 1.816 55.674 54.000 -0.236 0.000 0.827 90 D CB -0.319 40.289 40.800 -0.320 0.000 0.966 90 D HN 0.509 nan 8.370 nan 0.000 0.456 91 Y N 0.233 120.461 120.300 -0.121 0.000 2.165 91 Y HA -0.145 4.406 4.550 0.001 0.000 0.286 91 Y C 2.367 178.211 175.900 -0.093 0.000 1.155 91 Y CA 0.698 58.743 58.100 -0.092 0.000 1.164 91 Y CB -0.151 38.272 38.460 -0.063 0.000 0.978 91 Y HN 0.037 nan 8.280 nan 0.000 0.513 92 L N -0.784 120.474 121.223 0.059 0.000 2.042 92 L HA -0.280 4.060 4.340 0.001 0.000 0.210 92 L C 2.726 179.640 176.870 0.074 0.000 1.076 92 L CA 1.118 55.993 54.840 0.059 0.000 0.749 92 L CB -0.872 41.214 42.059 0.045 0.000 0.893 92 L HN 0.248 nan 8.230 nan 0.000 0.432 93 A N -0.379 122.495 122.820 0.090 0.000 1.902 93 A HA -0.185 4.136 4.320 0.001 0.000 0.217 93 A C 2.370 179.884 177.584 -0.117 0.000 1.181 93 A CA 2.278 54.321 52.037 0.010 0.000 0.623 93 A CB -0.902 18.114 19.000 0.027 0.000 0.818 93 A HN 0.389 nan 8.150 nan 0.000 0.443 94 T N 0.479 114.935 114.554 -0.163 0.000 2.708 94 T HA -0.115 4.236 4.350 0.001 0.000 0.266 94 T C 1.807 176.260 174.700 -0.411 0.000 1.037 94 T CA 1.575 63.449 62.100 -0.377 0.000 1.146 94 T CB -0.457 68.226 68.868 -0.309 0.000 0.865 94 T HN 0.418 nan 8.240 nan 0.000 0.435 95 I N 1.018 121.482 120.570 -0.177 0.000 2.163 95 I HA -0.261 3.909 4.170 0.001 0.000 0.243 95 I C 2.852 178.857 176.117 -0.187 0.000 1.085 95 I CA 1.541 62.739 61.300 -0.170 0.000 1.347 95 I CB -0.405 37.465 38.000 -0.216 0.000 1.044 95 I HN 0.284 nan 8.210 nan 0.000 0.408 96 Q N 1.255 120.996 119.800 -0.098 0.000 2.170 96 Q HA -0.260 4.081 4.340 0.001 0.000 0.203 96 Q C 2.197 178.218 176.000 0.035 0.000 0.976 96 Q CA 1.633 57.471 55.803 0.059 0.000 0.858 96 Q CB -0.017 28.797 28.738 0.127 0.000 0.907 96 Q HN 0.331 nan 8.270 nan 0.000 0.433 97 K N -0.760 119.592 120.400 -0.081 0.000 2.148 97 K HA -0.146 4.174 4.320 0.001 0.000 0.204 97 K C 1.095 177.764 176.600 0.114 0.000 1.050 97 K CA 1.246 57.500 56.287 -0.055 0.000 0.942 97 K CB -0.002 32.365 32.500 -0.221 0.000 0.724 97 K HN 0.424 nan 8.250 nan 0.000 0.446 98 Y N -0.135 120.171 120.300 0.012 0.000 2.462 98 Y HA 0.122 4.672 4.550 0.001 0.000 0.261 98 Y C 0.964 176.865 175.900 0.003 0.000 1.146 98 Y CA -0.962 57.142 58.100 0.006 0.000 1.283 98 Y CB 0.786 39.247 38.460 0.002 0.000 1.090 98 Y HN -0.034 nan 8.280 nan 0.000 0.526 99 S N 0.394 116.173 115.700 0.132 0.000 2.572 99 S HA 0.113 4.583 4.470 0.001 0.000 0.279 99 S C 1.450 176.086 174.600 0.060 0.000 1.341 99 S CA 0.209 58.447 58.200 0.064 0.000 1.043 99 S CB 1.174 64.388 63.200 0.023 0.000 0.887 99 S HN 0.511 nan 8.310 nan 0.000 0.516 100 G N 4.101 112.916 108.800 0.025 0.000 2.448 100 G HA2 -0.007 3.954 3.960 0.001 0.000 0.218 100 G HA3 -0.007 3.954 3.960 0.001 0.000 0.218 100 G C 0.456 175.364 174.900 0.013 0.000 1.135 100 G CA 0.015 45.128 45.100 0.022 0.000 0.784 100 G HN 0.708 nan 8.290 nan 0.000 0.543 101 R N 1.061 121.529 120.500 -0.053 0.000 2.491 101 R HA 0.392 4.733 4.340 0.001 0.000 0.283 101 R C -0.575 175.825 176.300 0.167 0.000 1.072 101 R CA 0.144 56.211 56.100 -0.054 0.000 1.048 101 R CB 0.857 30.897 30.300 -0.433 0.000 0.983 101 R HN 0.280 nan 8.270 nan 0.000 0.450 102 E N 1.001 121.361 120.200 0.266 0.000 2.171 102 E HA 0.244 4.594 4.350 0.001 0.000 0.271 102 E C -0.953 175.824 176.600 0.294 0.000 0.916 102 E CA -0.497 56.071 56.400 0.279 0.000 0.774 102 E CB 2.182 31.966 29.700 0.141 0.000 1.128 102 E HN 0.419 nan 8.360 nan 0.000 0.403 103 S N 0.898 116.707 115.700 0.182 0.000 2.542 103 S HA 0.251 4.722 4.470 0.001 0.000 0.293 103 S C 0.510 175.065 174.600 -0.074 0.000 1.089 103 S CA -0.533 57.618 58.200 -0.081 0.000 0.961 103 S CB 1.470 64.316 63.200 -0.591 0.000 1.062 103 S HN 0.475 nan 8.310 nan 0.000 0.483 104 S N 2.058 117.712 115.700 -0.075 0.000 2.575 104 S HA 0.239 4.710 4.470 0.001 0.000 0.215 104 S C 0.224 174.782 174.600 -0.069 0.000 0.966 104 S CA -0.231 57.940 58.200 -0.048 0.000 0.911 104 S CB -0.254 62.934 63.200 -0.021 0.000 0.780 104 S HN 0.515 nan 8.310 nan 0.000 0.514 105 V N 3.622 123.464 119.914 -0.120 0.000 2.439 105 V HA 0.410 4.531 4.120 0.001 0.000 0.282 105 V C -2.290 173.680 176.094 -0.206 0.000 1.039 105 V CA -2.107 60.121 62.300 -0.120 0.000 0.913 105 V CB 0.844 32.591 31.823 -0.128 0.000 0.983 105 V HN 0.182 nan 8.190 nan 0.000 0.460 106 P HA 0.112 nan 4.420 nan 0.000 0.269 106 P C -1.831 175.187 177.300 -0.470 0.000 1.217 106 P CA -1.047 61.776 63.100 -0.462 0.000 0.783 106 P CB 0.038 31.257 31.700 -0.801 0.000 0.898 107 P HA -0.064 nan 4.420 nan 0.000 0.220 107 P C -0.148 177.058 177.300 -0.157 0.000 1.148 107 P CA 1.531 64.491 63.100 -0.233 0.000 0.803 107 P CB -0.161 31.484 31.700 -0.092 0.000 0.782 108 F N -3.906 115.800 119.950 -0.408 0.000 2.799 108 F HA 0.566 5.093 4.527 0.001 0.000 0.316 108 F C -1.819 173.599 175.800 -0.636 0.000 1.155 108 F CA -1.812 55.944 58.000 -0.407 0.000 0.916 108 F CB 0.078 38.917 39.000 -0.269 0.000 1.294 108 F HN -0.395 nan 8.300 nan 0.000 0.447 109 F N 1.728 121.671 119.950 -0.012 0.000 2.427 109 F HA 0.408 4.936 4.527 0.001 0.000 0.348 109 F C 0.088 175.952 175.800 0.107 0.000 1.125 109 F CA -0.659 57.303 58.000 -0.063 0.000 0.989 109 F CB 1.725 40.551 39.000 -0.291 0.000 1.165 109 F HN 0.646 nan 8.300 nan 0.000 0.442 110 E N 3.854 124.204 120.200 0.248 0.000 2.319 110 E HA 0.443 4.794 4.350 0.001 0.000 0.268 110 E C -1.101 175.275 176.600 -0.374 0.000 1.050 110 E CA -0.579 55.900 56.400 0.131 0.000 0.878 110 E CB 1.477 31.354 29.700 0.294 0.000 1.066 110 E HN 0.597 nan 8.360 nan 0.000 0.406 111 H N 0.781 119.780 119.070 -0.118 0.000 3.016 111 H HA 0.308 4.864 4.556 0.001 0.000 0.362 111 H C -1.344 173.570 175.328 -0.690 0.000 1.233 111 H CA -0.704 55.267 56.048 -0.129 0.000 1.124 111 H CB 1.427 31.364 29.762 0.292 0.000 1.850 111 H HN 0.547 nan 8.280 nan 0.000 0.549 112 Y N -0.057 120.323 120.300 0.133 0.000 2.442 112 Y HA 0.466 5.017 4.550 0.001 0.000 0.344 112 Y C -0.348 175.561 175.900 0.015 0.000 0.976 112 Y CA -0.784 57.296 58.100 -0.034 0.000 1.040 112 Y CB 2.373 40.791 38.460 -0.071 0.000 1.228 112 Y HN 0.212 nan 8.280 nan 0.000 0.451 113 V N 3.908 123.845 119.914 0.039 0.000 2.686 113 V HA 0.517 4.638 4.120 0.001 0.000 0.306 113 V C -0.870 175.174 176.094 -0.083 0.000 1.065 113 V CA -1.014 61.272 62.300 -0.023 0.000 0.894 113 V CB 2.080 33.817 31.823 -0.143 0.000 1.004 113 V HN 0.614 nan 8.190 nan 0.000 0.424 114 R N 4.722 125.193 120.500 -0.049 0.000 2.295 114 R HA 0.640 4.981 4.340 0.001 0.000 0.324 114 R C -1.576 174.683 176.300 -0.067 0.000 0.968 114 R CA -0.485 55.584 56.100 -0.052 0.000 0.837 114 R CB 1.050 31.340 30.300 -0.017 0.000 1.133 114 R HN 0.717 nan 8.270 nan 0.000 0.450 115 L N 3.625 124.797 121.223 -0.084 0.000 2.329 115 L HA 0.569 4.909 4.340 0.001 0.000 0.279 115 L C -0.008 176.861 176.870 -0.000 0.000 1.014 115 L CA -0.790 54.013 54.840 -0.062 0.000 0.814 115 L CB 1.891 43.877 42.059 -0.122 0.000 1.257 115 L HN 0.487 nan 8.230 nan 0.000 0.424 127 L N 1.657 123.013 121.223 0.222 0.000 2.312 127 L HA 0.852 5.192 4.340 0.001 0.000 0.281 127 L C 0.164 177.096 176.870 0.103 0.000 1.070 127 L CA 0.211 55.132 54.840 0.135 0.000 0.805 127 L CB 2.186 44.262 42.059 0.029 0.000 1.174 127 L HN 0.765 nan 8.230 nan 0.000 0.434 128 T N 4.143 118.750 114.554 0.089 0.000 2.867 128 T HA 0.616 4.967 4.350 0.001 0.000 0.282 128 T C -0.814 173.920 174.700 0.058 0.000 1.000 128 T CA -0.383 61.758 62.100 0.068 0.000 1.042 128 T CB 1.327 70.227 68.868 0.054 0.000 0.973 128 T HN 0.360 nan 8.240 nan 0.000 0.465 129 V N 4.317 124.271 119.914 0.067 0.000 2.443 129 V HA 0.452 4.573 4.120 0.001 0.000 0.293 129 V C -0.843 175.288 176.094 0.062 0.000 1.021 129 V CA -0.840 61.506 62.300 0.076 0.000 0.848 129 V CB 1.474 33.392 31.823 0.158 0.000 0.998 129 V HN 0.644 nan 8.190 nan 0.000 0.424 130 L N 5.926 127.172 121.223 0.039 0.000 2.294 130 L HA 0.900 5.240 4.340 0.001 0.000 0.283 130 L C 0.025 176.929 176.870 0.057 0.000 1.015 130 L CA 0.636 55.501 54.840 0.041 0.000 0.831 130 L CB 1.210 43.283 42.059 0.023 0.000 1.217 130 L HN 0.938 nan 8.230 nan 0.000 0.420 131 S N 1.906 117.654 115.700 0.080 0.000 2.636 131 S HA 0.533 5.003 4.470 0.001 0.000 0.266 131 S C -1.097 173.564 174.600 0.103 0.000 1.147 131 S CA -1.093 57.174 58.200 0.112 0.000 0.815 131 S CB 0.661 63.961 63.200 0.166 0.000 1.119 131 S HN 0.422 nan 8.310 nan 0.000 0.470 132 D N 1.338 121.809 120.400 0.118 0.000 2.369 132 D HA 0.277 4.917 4.640 0.001 0.000 0.241 132 D C -0.274 176.061 176.300 0.059 0.000 1.271 132 D CA 0.337 54.383 54.000 0.078 0.000 0.942 132 D CB 0.210 41.056 40.800 0.077 0.000 1.129 132 D HN 0.623 nan 8.370 nan 0.000 0.476 133 D N 0.417 120.823 120.400 0.009 0.000 2.472 133 D HA -0.066 4.575 4.640 0.001 0.000 0.248 133 D C 1.050 177.327 176.300 -0.038 0.000 1.174 133 D CA 0.185 54.178 54.000 -0.012 0.000 0.883 133 D CB 0.460 41.236 40.800 -0.040 0.000 1.149 133 D HN 0.266 nan 8.370 nan 0.000 0.488 134 L N 2.895 124.137 121.223 0.031 0.000 2.456 134 L HA -0.124 4.217 4.340 0.001 0.000 0.224 134 L C 2.243 179.102 176.870 -0.019 0.000 1.148 134 L CA 0.301 55.200 54.840 0.098 0.000 0.825 134 L CB -0.264 41.884 42.059 0.149 0.000 0.937 134 L HN 0.303 nan 8.230 nan 0.000 0.450 135 S N 0.793 116.443 115.700 -0.084 0.000 2.469 135 S HA -0.128 4.342 4.470 0.001 0.000 0.238 135 S C 1.906 176.378 174.600 -0.213 0.000 0.998 135 S CA 1.218 59.350 58.200 -0.112 0.000 0.957 135 S CB -0.349 62.797 63.200 -0.090 0.000 0.764 135 S HN 0.605 nan 8.310 nan 0.000 0.514 136 I N -1.957 118.387 120.570 -0.377 0.000 2.700 136 I HA -0.052 4.118 4.170 0.001 0.000 0.261 136 I C 1.189 176.921 176.117 -0.641 0.000 1.219 136 I CA 1.362 62.352 61.300 -0.517 0.000 1.463 136 I CB -0.596 37.027 38.000 -0.629 0.000 1.092 136 I HN 0.107 nan 8.210 nan 0.000 0.452 137 F N 1.660 121.460 119.950 -0.249 0.000 2.797 137 F HA 0.238 4.766 4.527 0.001 0.000 0.302 137 F C 1.512 177.181 175.800 -0.218 0.000 1.130 137 F CA -0.493 57.337 58.000 -0.283 0.000 1.387 137 F CB -0.163 38.693 39.000 -0.240 0.000 1.107 137 F HN -0.015 nan 8.300 nan 0.000 0.577 138 R N 1.709 122.162 120.500 -0.079 0.000 2.484 138 R HA -0.071 4.269 4.340 0.001 0.000 0.293 138 R C 0.288 176.532 176.300 -0.094 0.000 1.023 138 R CA 0.478 56.533 56.100 -0.074 0.000 1.037 138 R CB -0.023 30.228 30.300 -0.082 0.000 0.951 138 R HN 0.220 nan 8.270 nan 0.000 0.418 139 D N 1.572 121.923 120.400 -0.082 0.000 3.041 139 D HA -0.147 4.494 4.640 0.001 0.000 0.220 139 D C -1.098 175.124 176.300 -0.131 0.000 1.157 139 D CA 1.265 55.206 54.000 -0.098 0.000 0.876 139 D CB -0.221 40.527 40.800 -0.087 0.000 1.107 139 D HN 0.443 nan 8.370 nan 0.000 0.422 140 K N 0.075 120.408 120.400 -0.111 0.000 2.166 140 K HA 0.387 4.707 4.320 0.001 0.000 0.245 140 K C 0.006 176.575 176.600 -0.053 0.000 0.967 140 K CA -0.577 55.658 56.287 -0.088 0.000 0.863 140 K CB 0.775 33.195 32.500 -0.132 0.000 1.107 140 K HN 0.197 nan 8.250 nan 0.000 0.436 141 H N 0.785 119.965 119.070 0.182 0.000 2.800 141 H HA 0.212 4.769 4.556 0.001 0.000 0.291 141 H C -0.356 175.059 175.328 0.145 0.000 1.076 141 H CA -0.204 55.953 56.048 0.183 0.000 1.452 141 H CB 0.463 30.361 29.762 0.227 0.000 1.461 141 H HN 0.029 nan 8.280 nan 0.000 0.488 142 V N 5.530 125.569 119.914 0.207 0.000 2.513 142 V HA 0.156 4.277 4.120 0.001 0.000 0.299 142 V C -0.146 176.008 176.094 0.100 0.000 1.035 142 V CA -0.842 61.508 62.300 0.083 0.000 0.889 142 V CB 2.276 34.042 31.823 -0.094 0.000 0.988 142 V HN 0.416 nan 8.190 nan 0.000 0.440 143 L N 6.329 127.585 121.223 0.054 0.000 2.316 143 L HA 0.610 4.951 4.340 0.001 0.000 0.280 143 L C -0.460 176.474 176.870 0.107 0.000 1.006 143 L CA 0.104 55.011 54.840 0.112 0.000 0.836 143 L CB 1.098 43.166 42.059 0.016 0.000 1.221 143 L HN 0.537 nan 8.230 nan 0.000 0.418 144 I N 5.779 126.448 120.570 0.165 0.000 2.396 144 I HA 0.245 4.416 4.170 0.001 0.000 0.289 144 I C -0.412 175.812 176.117 0.177 0.000 1.056 144 I CA -0.498 60.901 61.300 0.166 0.000 1.365 144 I CB 1.127 39.283 38.000 0.261 0.000 1.407 144 I HN 0.252 nan 8.210 nan 0.000 0.509 145 V N 6.041 126.032 119.914 0.128 0.000 2.347 145 V HA 0.344 4.465 4.120 0.001 0.000 0.280 145 V C -0.095 176.114 176.094 0.192 0.000 1.021 145 V CA -0.434 61.965 62.300 0.164 0.000 0.847 145 V CB 1.362 33.242 31.823 0.094 0.000 0.990 145 V HN 0.665 nan 8.190 nan 0.000 0.444 146 E N 2.836 123.220 120.200 0.307 0.000 2.288 146 E HA 0.389 4.739 4.350 0.001 0.000 0.268 146 E C 0.328 177.120 176.600 0.320 0.000 0.885 146 E CA -0.603 55.945 56.400 0.246 0.000 0.767 146 E CB 1.845 31.653 29.700 0.179 0.000 1.220 146 E HN 0.647 nan 8.360 nan 0.000 0.427 147 D N 3.649 124.178 120.400 0.215 0.000 2.120 147 D HA 0.018 4.658 4.640 0.001 0.000 0.202 147 D C 0.654 177.090 176.300 0.227 0.000 0.972 147 D CA 0.678 54.781 54.000 0.172 0.000 0.837 147 D CB 0.423 41.239 40.800 0.027 0.000 0.989 147 D HN 0.360 nan 8.370 nan 0.000 0.469 148 I N -0.086 120.604 120.570 0.199 0.000 2.722 148 I HA 0.288 4.458 4.170 0.001 0.000 0.292 148 I C -1.863 174.303 176.117 0.081 0.000 1.267 148 I CA -0.899 60.473 61.300 0.121 0.000 1.036 148 I CB 2.342 40.377 38.000 0.059 0.000 1.281 148 I HN -0.268 nan 8.210 nan 0.000 0.423 149 V N 7.316 127.263 119.914 0.056 0.000 2.513 149 V HA 0.790 4.910 4.120 0.001 0.000 0.299 149 V C 0.444 176.563 176.094 0.042 0.000 1.035 149 V CA 0.393 62.730 62.300 0.062 0.000 0.889 149 V CB 1.140 32.998 31.823 0.060 0.000 0.988 149 V HN 0.961 nan 8.190 nan 0.000 0.440 150 A N 3.311 126.170 122.820 0.065 0.000 1.962 150 A HA 0.204 4.524 4.320 0.001 0.000 0.202 150 A C 1.928 179.561 177.584 0.082 0.000 2.303 150 A CA 0.872 52.946 52.037 0.061 0.000 1.341 150 A CB -0.448 18.597 19.000 0.075 0.000 1.044 150 A HN 0.798 nan 8.150 nan 0.000 0.583 151 T N -3.343 111.280 114.554 0.114 0.000 3.023 151 T HA 0.359 4.709 4.350 0.001 0.000 0.266 151 T C 1.523 176.306 174.700 0.138 0.000 1.093 151 T CA 1.570 63.743 62.100 0.122 0.000 1.129 151 T CB 0.077 69.028 68.868 0.137 0.000 0.899 151 T HN 2.125 nan 8.240 nan 0.000 0.491 152 G N 0.303 109.192 108.800 0.149 0.000 2.194 152 G HA2 -0.292 3.668 3.960 0.001 0.000 0.236 152 G HA3 -0.292 3.668 3.960 0.001 0.000 0.236 152 G C 0.432 175.431 174.900 0.164 0.000 0.987 152 G CA 0.311 45.487 45.100 0.127 0.000 0.635 152 G HN 0.511 nan 8.290 nan 0.000 0.520 153 F N 2.254 122.253 119.950 0.083 0.000 2.095 153 F HA -0.024 4.503 4.527 0.001 0.000 0.298 153 F C 2.570 178.435 175.800 0.110 0.000 1.104 153 F CA 2.885 60.939 58.000 0.090 0.000 1.232 153 F CB -0.484 38.565 39.000 0.082 0.000 0.987 153 F HN 0.141 nan 8.300 nan 0.000 0.475 154 T N 1.116 115.720 114.554 0.083 0.000 2.708 154 T HA -0.170 4.180 4.350 0.001 0.000 0.266 154 T C 1.820 176.514 174.700 -0.009 0.000 1.037 154 T CA 1.618 63.708 62.100 -0.016 0.000 1.146 154 T CB -0.487 68.455 68.868 0.123 0.000 0.865 154 T HN 0.094 nan 8.240 nan 0.000 0.435 155 L N 0.919 122.192 121.223 0.083 0.000 2.313 155 L HA 0.067 4.407 4.340 0.001 0.000 0.214 155 L C 2.620 179.621 176.870 0.218 0.000 1.119 155 L CA 1.453 56.406 54.840 0.189 0.000 0.809 155 L CB -1.303 40.866 42.059 0.183 0.000 0.933 155 L HN 0.265 nan 8.230 nan 0.000 0.449 156 T N -1.063 113.543 114.554 0.087 0.000 2.737 156 T HA -0.106 4.244 4.350 0.001 0.000 0.265 156 T C 1.718 176.414 174.700 -0.008 0.000 1.038 156 T CA 1.073 63.224 62.100 0.086 0.000 1.144 156 T CB 0.068 68.957 68.868 0.035 0.000 0.866 156 T HN 0.268 nan 8.240 nan 0.000 0.434 157 E N 0.762 120.859 120.200 -0.172 0.000 2.047 157 E HA -0.039 4.312 4.350 0.001 0.000 0.191 157 E C 1.932 178.504 176.600 -0.046 0.000 0.987 157 E CA 0.807 57.097 56.400 -0.182 0.000 0.799 157 E CB -0.521 28.937 29.700 -0.402 0.000 0.752 157 E HN 0.485 nan 8.360 nan 0.000 0.449 158 F N 1.718 121.595 119.950 -0.122 0.000 2.216 158 F HA -0.044 4.484 4.527 0.001 0.000 0.300 158 F C 2.153 177.886 175.800 -0.111 0.000 1.085 158 F CA 1.648 59.598 58.000 -0.083 0.000 1.326 158 F CB -0.466 38.507 39.000 -0.046 0.000 1.027 158 F HN 0.001 nan 8.300 nan 0.000 0.497 159 G N -0.605 108.076 108.800 -0.198 0.000 2.408 159 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 159 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 159 G C 1.473 176.071 174.900 -0.503 0.000 1.150 159 G CA 0.888 45.648 45.100 -0.568 0.000 0.776 159 G HN 0.375 nan 8.290 nan 0.000 0.542 160 E N 0.628 120.673 120.200 -0.259 0.000 2.106 160 E HA -0.015 4.336 4.350 0.001 0.000 0.192 160 E C 2.644 179.112 176.600 -0.221 0.000 0.984 160 E CA 0.754 57.038 56.400 -0.193 0.000 0.806 160 E CB -0.147 29.495 29.700 -0.097 0.000 0.750 160 E HN 0.379 nan 8.360 nan 0.000 0.458 161 R N -0.494 119.854 120.500 -0.254 0.000 2.115 161 R HA -0.071 4.270 4.340 0.001 0.000 0.230 161 R C 2.204 178.318 176.300 -0.309 0.000 1.111 161 R CA 0.984 56.944 56.100 -0.233 0.000 0.976 161 R CB -0.320 29.871 30.300 -0.182 0.000 0.870 161 R HN 0.196 nan 8.270 nan 0.000 0.445 162 L N 1.549 122.457 121.223 -0.524 0.000 2.156 162 L HA -0.068 4.273 4.340 0.001 0.000 0.208 162 L C 1.759 178.437 176.870 -0.320 0.000 1.095 162 L CA 1.692 56.250 54.840 -0.471 0.000 0.770 162 L CB -0.148 41.456 42.059 -0.758 0.000 0.914 162 L HN -0.070 nan 8.230 nan 0.000 0.439 163 K N -0.602 119.601 120.400 -0.327 0.000 2.103 163 K HA -0.129 4.191 4.320 0.001 0.000 0.207 163 K C 2.046 178.557 176.600 -0.148 0.000 1.048 163 K CA 1.232 57.382 56.287 -0.228 0.000 0.930 163 K CB -0.349 32.024 32.500 -0.211 0.000 0.716 163 K HN 0.440 nan 8.250 nan 0.000 0.444 164 A N 1.118 123.852 122.820 -0.144 0.000 2.024 164 A HA -0.133 4.188 4.320 0.001 0.000 0.220 164 A C 2.233 179.768 177.584 -0.081 0.000 1.164 164 A CA 1.771 53.750 52.037 -0.096 0.000 0.643 164 A CB -0.677 18.270 19.000 -0.087 0.000 0.806 164 A HN 0.252 nan 8.150 nan 0.000 0.451 165 V N -3.614 116.247 119.914 -0.088 0.000 3.129 165 V HA 0.449 4.570 4.120 0.001 0.000 0.259 165 V C 1.271 177.328 176.094 -0.062 0.000 1.116 165 V CA 0.771 63.032 62.300 -0.064 0.000 1.127 165 V CB -1.116 30.681 31.823 -0.042 0.000 0.742 165 V HN 1.683 nan 8.190 nan 0.000 0.474 166 G N 1.117 109.874 108.800 -0.072 0.000 2.401 166 G HA2 -0.136 3.825 3.960 0.001 0.000 0.283 166 G HA3 -0.136 3.825 3.960 0.001 0.000 0.283 166 G C -1.720 173.145 174.900 -0.059 0.000 1.117 166 G CA -0.193 44.869 45.100 -0.063 0.000 1.051 166 G HN 0.651 nan 8.290 nan 0.000 0.510 167 P HA 0.181 nan 4.420 nan 0.000 0.273 167 P C 0.986 178.257 177.300 -0.048 0.000 1.250 167 P CA -0.288 62.783 63.100 -0.050 0.000 0.793 167 P CB 0.920 32.586 31.700 -0.056 0.000 1.011 168 K N 0.340 120.699 120.400 -0.068 0.000 2.062 168 K HA -0.002 4.319 4.320 0.001 0.000 0.205 168 K C 0.489 177.103 176.600 0.023 0.000 1.051 168 K CA 1.073 57.312 56.287 -0.081 0.000 0.941 168 K CB 0.007 32.349 32.500 -0.262 0.000 0.719 168 K HN 0.640 nan 8.250 nan 0.000 0.440 169 S N -0.812 114.951 115.700 0.105 0.000 2.579 169 S HA 0.557 5.028 4.470 0.001 0.000 0.272 169 S C -0.857 173.858 174.600 0.192 0.000 1.141 169 S CA -1.088 57.239 58.200 0.212 0.000 0.843 169 S CB 1.744 65.183 63.200 0.399 0.000 1.122 169 S HN 0.090 nan 8.310 nan 0.000 0.468 170 M N 2.064 121.779 119.600 0.193 0.000 2.124 170 M HA 0.494 4.974 4.480 0.001 0.000 0.280 170 M C -0.580 175.916 176.300 0.327 0.000 0.954 170 M CA -0.255 55.170 55.300 0.208 0.000 0.958 170 M CB 2.287 34.946 32.600 0.099 0.000 1.611 170 M HN 0.687 nan 8.290 nan 0.000 0.449 171 R N 2.569 123.268 120.500 0.332 0.000 2.854 171 R HA 0.808 5.148 4.340 0.001 0.000 0.271 171 R C -1.199 175.289 176.300 0.314 0.000 0.996 171 R CA -0.926 55.360 56.100 0.310 0.000 0.961 171 R CB 2.625 33.172 30.300 0.411 0.000 1.182 171 R HN 0.624 nan 8.270 nan 0.000 0.479 172 I N 1.204 121.915 120.570 0.236 0.000 2.436 172 I HA 0.402 4.572 4.170 0.001 0.000 0.289 172 I C -0.486 175.824 176.117 0.322 0.000 1.010 172 I CA -0.699 60.740 61.300 0.233 0.000 1.098 172 I CB 2.075 40.133 38.000 0.097 0.000 1.266 172 I HN 0.575 nan 8.210 nan 0.000 0.434 173 A N 4.158 127.208 122.820 0.384 0.000 2.287 173 A HA 0.738 5.058 4.320 0.001 0.000 0.317 173 A C -0.360 177.515 177.584 0.485 0.000 1.220 173 A CA -0.473 51.851 52.037 0.479 0.000 0.835 173 A CB 1.318 20.569 19.000 0.417 0.000 1.180 173 A HN 0.612 nan 8.150 nan 0.000 0.500 174 T N 2.285 117.059 114.554 0.367 0.000 2.886 174 T HA 0.400 4.751 4.350 0.001 0.000 0.292 174 T C 0.592 175.249 174.700 -0.073 0.000 1.012 174 T CA -0.424 61.804 62.100 0.213 0.000 0.982 174 T CB 0.855 69.804 68.868 0.136 0.000 1.018 174 T HN 0.569 nan 8.240 nan 0.000 0.451 175 L N 5.925 126.883 121.223 -0.442 0.000 2.072 175 L HA 0.425 4.766 4.340 0.001 0.000 0.205 175 L C 0.200 177.040 176.870 -0.050 0.000 1.079 175 L CA 1.661 56.148 54.840 -0.588 0.000 0.752 175 L CB 0.176 41.818 42.059 -0.696 0.000 0.906 175 L HN 0.544 nan 8.230 nan 0.000 0.436 176 V N 0.359 120.286 119.914 0.022 0.000 2.789 176 V HA 0.378 4.499 4.120 0.001 0.000 0.311 176 V C -0.766 175.338 176.094 0.016 0.000 1.073 176 V CA -0.802 61.531 62.300 0.055 0.000 0.921 176 V CB 1.873 33.673 31.823 -0.037 0.000 1.009 176 V HN 0.362 nan 8.190 nan 0.000 0.426 177 E N 3.398 123.605 120.200 0.012 0.000 2.222 177 E HA 0.628 4.979 4.350 0.001 0.000 0.267 177 E C -1.341 175.246 176.600 -0.023 0.000 0.884 177 E CA -1.066 55.335 56.400 0.002 0.000 0.764 177 E CB 2.478 32.187 29.700 0.014 0.000 1.169 177 E HN 0.527 nan 8.360 nan 0.000 0.413 178 K N 2.350 122.735 120.400 -0.026 0.000 2.098 178 K HA 0.373 4.693 4.320 0.001 0.000 0.261 178 K C -0.183 176.411 176.600 -0.009 0.000 0.987 178 K CA -0.851 55.415 56.287 -0.035 0.000 0.916 178 K CB 1.364 33.846 32.500 -0.030 0.000 1.039 178 K HN 0.381 nan 8.250 nan 0.000 0.455 179 R N 2.101 122.593 120.500 -0.014 0.000 2.391 179 R HA 0.099 4.439 4.340 0.001 0.000 0.310 179 R C 0.104 176.417 176.300 0.022 0.000 1.174 179 R CA -0.217 55.889 56.100 0.009 0.000 1.118 179 R CB 0.390 30.693 30.300 0.005 0.000 1.134 179 R HN 0.724 nan 8.270 nan 0.000 0.524 186 L N 2.423 123.656 121.223 0.017 0.000 2.506 186 L HA 0.371 4.711 4.340 0.001 0.000 0.281 186 L C -0.609 176.238 176.870 -0.037 0.000 1.228 186 L CA 0.578 55.401 54.840 -0.027 0.000 0.850 186 L CB 0.244 42.288 42.059 -0.024 0.000 1.110 186 L HN 0.459 nan 8.230 nan 0.000 0.496 187 K N 3.295 123.649 120.400 -0.076 0.000 2.426 187 K HA 0.525 4.846 4.320 0.001 0.000 0.251 187 K C -0.306 176.237 176.600 -0.095 0.000 0.941 187 K CA -0.291 55.959 56.287 -0.062 0.000 0.808 187 K CB 1.898 34.368 32.500 -0.050 0.000 1.265 187 K HN 0.817 nan 8.250 nan 0.000 0.432 188 G N 0.423 109.193 108.800 -0.051 0.000 2.562 188 G HA2 0.140 4.101 3.960 0.001 0.000 0.275 188 G HA3 0.140 4.101 3.960 0.001 0.000 0.275 188 G C 0.147 174.993 174.900 -0.090 0.000 1.196 188 G CA -0.279 44.796 45.100 -0.043 0.000 0.908 188 G HN 0.534 nan 8.290 nan 0.000 0.524 189 D N -0.664 119.649 120.400 -0.145 0.000 2.216 189 D HA 0.017 4.658 4.640 0.001 0.000 0.208 189 D C -0.175 175.776 176.300 -0.582 0.000 0.960 189 D CA 1.099 54.857 54.000 -0.402 0.000 0.861 189 D CB 0.394 40.856 40.800 -0.563 0.000 0.985 189 D HN 0.249 nan 8.370 nan 0.000 0.493 190 F N 1.420 121.414 119.950 0.073 0.000 2.430 190 F HA 0.324 4.851 4.527 0.001 0.000 0.362 190 F C -0.343 175.508 175.800 0.086 0.000 1.103 190 F CA -0.850 57.200 58.000 0.083 0.000 1.045 190 F CB 1.743 40.819 39.000 0.126 0.000 1.276 190 F HN -0.403 nan 8.300 nan 0.000 0.444 191 V N 2.256 122.261 119.914 0.152 0.000 2.540 191 V HA 0.507 4.627 4.120 0.001 0.000 0.302 191 V C 0.719 176.790 176.094 -0.040 0.000 1.035 191 V CA -0.505 61.833 62.300 0.063 0.000 0.873 191 V CB 1.442 33.278 31.823 0.022 0.000 0.992 191 V HN 0.878 nan 8.190 nan 0.000 0.428 192 G N 3.450 112.175 108.800 -0.125 0.000 2.456 192 G HA2 0.085 4.045 3.960 0.001 0.000 0.213 192 G HA3 0.085 4.045 3.960 0.001 0.000 0.213 192 G C 0.057 174.547 174.900 -0.683 0.000 1.215 192 G CA 0.739 45.580 45.100 -0.431 0.000 0.805 192 G HN 0.454 nan 8.290 nan 0.000 0.537 193 F N -0.713 119.210 119.950 -0.045 0.000 2.576 193 F HA 0.618 5.146 4.527 0.001 0.000 0.313 193 F C 0.028 175.782 175.800 -0.077 0.000 1.078 193 F CA -1.069 56.898 58.000 -0.054 0.000 0.921 193 F CB 2.468 41.425 39.000 -0.071 0.000 1.232 193 F HN -0.007 nan 8.300 nan 0.000 0.459 194 S N 3.795 119.546 115.700 0.085 0.000 2.456 194 S HA 0.815 5.285 4.470 0.001 0.000 0.316 194 S C -0.759 173.742 174.600 -0.167 0.000 1.089 194 S CA -0.460 57.714 58.200 -0.044 0.000 1.101 194 S CB 0.002 63.178 63.200 -0.038 0.000 0.995 194 S HN 0.590 nan 8.310 nan 0.000 0.468 195 I N 1.768 122.250 120.570 -0.147 0.000 3.067 195 I HA 0.696 4.867 4.170 0.001 0.000 0.312 195 I C -0.086 175.937 176.117 -0.156 0.000 1.073 195 I CA -1.331 59.858 61.300 -0.184 0.000 1.016 195 I CB 1.687 39.596 38.000 -0.150 0.000 1.227 195 I HN 0.665 nan 8.210 nan 0.000 0.456 196 E N 1.088 121.205 120.200 -0.138 0.000 2.392 196 E HA 0.050 4.401 4.350 0.001 0.000 0.256 196 E C -0.725 175.857 176.600 -0.030 0.000 1.145 196 E CA -0.544 55.813 56.400 -0.071 0.000 0.929 196 E CB 0.590 30.260 29.700 -0.050 0.000 0.998 196 E HN 0.575 nan 8.360 nan 0.000 0.442 197 D N 1.969 122.370 120.400 0.002 0.000 2.498 197 D HA 0.097 4.738 4.640 0.001 0.000 0.229 197 D C -0.806 175.525 176.300 0.051 0.000 1.188 197 D CA -0.039 53.975 54.000 0.024 0.000 1.028 197 D CB -0.146 40.678 40.800 0.040 0.000 1.087 197 D HN 0.412 nan 8.370 nan 0.000 0.510 198 V N 0.174 120.112 119.914 0.040 0.000 3.102 198 V HA 0.549 4.669 4.120 0.001 0.000 0.312 198 V C -0.398 175.749 176.094 0.088 0.000 1.135 198 V CA -1.342 61.005 62.300 0.078 0.000 1.022 198 V CB 2.272 34.135 31.823 0.067 0.000 1.056 198 V HN 0.308 nan 8.190 nan 0.000 0.436 199 W N 4.203 125.483 121.300 -0.033 0.000 2.322 199 W HA 0.678 5.338 4.660 0.001 0.000 0.307 199 W C -0.573 175.910 176.519 -0.060 0.000 1.220 199 W CA -0.486 56.846 57.345 -0.021 0.000 1.210 199 W CB 1.338 30.806 29.460 0.012 0.000 1.223 199 W HN 0.867 nan 8.180 nan 0.000 0.511 200 I N 5.173 125.399 120.570 -0.573 0.000 2.648 200 I HA 0.760 4.931 4.170 0.001 0.000 0.304 200 I C -0.588 175.389 176.117 -0.232 0.000 1.009 200 I CA -0.946 60.129 61.300 -0.376 0.000 1.114 200 I CB 1.633 39.323 38.000 -0.516 0.000 1.293 200 I HN 0.149 nan 8.210 nan 0.000 0.449 201 V N 0.780 120.690 119.914 -0.005 0.000 3.159 201 V HA 1.057 5.177 4.120 0.001 0.000 0.308 201 V C -0.002 176.244 176.094 0.253 0.000 1.190 201 V CA -0.120 62.307 62.300 0.211 0.000 1.037 201 V CB 0.755 32.694 31.823 0.194 0.000 1.060 201 V HN 1.757 nan 8.190 nan 0.000 0.437 202 G N -0.586 108.437 108.800 0.372 0.000 2.662 202 G HA2 0.184 4.144 3.960 0.001 0.000 0.686 202 G HA3 0.184 4.144 3.960 0.001 0.000 0.686 202 G C 0.137 175.200 174.900 0.272 0.000 1.271 202 G CA -0.045 45.297 45.100 0.402 0.000 0.816 202 G HN 2.481 nan 8.290 nan 0.000 0.608 203 C N -0.244 119.122 119.300 0.111 0.000 4.028 203 C HA -0.160 4.301 4.460 0.001 0.000 0.300 203 C C 2.278 177.209 174.990 -0.099 0.000 1.399 203 C CA 1.143 60.163 59.018 0.004 0.000 2.051 203 C CB -2.372 25.394 27.740 0.043 0.000 1.318 203 C HN 2.463 nan 8.230 nan 0.000 0.696 204 C N -4.135 115.133 119.300 -0.055 0.000 5.716 204 C HA -0.222 4.238 4.460 0.001 0.000 0.276 204 C C 0.517 175.409 174.990 -0.163 0.000 1.974 204 C CA 1.118 60.058 59.018 -0.130 0.000 1.737 204 C CB -2.252 25.367 27.740 -0.202 0.000 2.710 204 C HN 0.821 nan 8.230 nan 0.000 0.494 205 Y N 3.241 123.586 120.300 0.074 0.000 2.359 205 Y HA 0.451 5.002 4.550 0.001 0.000 0.330 205 Y C 0.781 176.778 175.900 0.162 0.000 1.143 205 Y CA 0.861 58.998 58.100 0.062 0.000 1.318 205 Y CB 0.474 38.919 38.460 -0.026 0.000 1.234 205 Y HN 0.472 nan 8.280 nan 0.000 0.522 206 D N 1.647 122.260 120.400 0.354 0.000 2.497 206 D HA 0.332 4.972 4.640 0.001 0.000 0.243 206 D C -1.748 174.924 176.300 0.620 0.000 1.039 206 D CA -0.750 53.479 54.000 0.383 0.000 1.052 206 D CB 2.148 43.071 40.800 0.205 0.000 1.344 206 D HN 0.403 nan 8.370 nan 0.000 0.553 207 F N 0.689 120.847 119.950 0.347 0.000 2.716 207 F HA 0.260 4.787 4.527 0.001 0.000 0.354 207 F C -0.488 175.356 175.800 0.073 0.000 1.168 207 F CA -0.657 57.526 58.000 0.305 0.000 1.045 207 F CB 0.262 39.489 39.000 0.379 0.000 1.311 207 F HN 0.284 nan 8.300 nan 0.000 0.477 208 N N 4.939 123.430 118.700 -0.348 0.000 2.725 208 N HA -0.227 4.513 4.740 0.001 0.000 0.251 208 N C 0.077 175.485 175.510 -0.169 0.000 1.031 208 N CA 1.461 54.329 53.050 -0.303 0.000 0.720 208 N CB -0.744 37.506 38.487 -0.395 0.000 0.930 208 N HN 0.825 nan 8.380 nan 0.000 0.543 209 E N -4.740 115.406 120.200 -0.090 0.000 4.071 209 E HA -0.257 4.094 4.350 0.001 0.000 0.355 209 E C 0.289 176.795 176.600 -0.158 0.000 0.653 209 E CA 1.443 57.791 56.400 -0.087 0.000 1.298 209 E CB -1.239 28.406 29.700 -0.092 0.000 1.712 209 E HN 0.638 nan 8.360 nan 0.000 0.416 210 M N -0.641 118.784 119.600 -0.292 0.000 2.444 210 M HA 0.498 4.978 4.480 0.001 0.000 0.319 210 M C 0.131 176.193 176.300 -0.398 0.000 1.183 210 M CA -0.110 54.818 55.300 -0.620 0.000 1.032 210 M CB 0.374 32.134 32.600 -1.400 0.000 1.569 210 M HN 0.089 nan 8.290 nan 0.000 0.468 211 F N -0.523 119.392 119.950 -0.058 0.000 2.544 211 F HA -0.291 4.237 4.527 0.001 0.000 0.389 211 F C 1.285 177.168 175.800 0.139 0.000 0.588 211 F CA 1.032 59.069 58.000 0.061 0.000 1.461 211 F CB -1.661 37.377 39.000 0.065 0.000 1.995 211 F HN 0.742 nan 8.300 nan 0.000 0.282 212 R N 1.188 121.810 120.500 0.204 0.000 2.105 212 R HA -0.167 4.174 4.340 0.001 0.000 0.239 212 R C 1.818 178.208 176.300 0.151 0.000 1.135 212 R CA 1.837 58.030 56.100 0.155 0.000 0.967 212 R CB -0.540 29.801 30.300 0.068 0.000 0.861 212 R HN 0.673 nan 8.270 nan 0.000 0.442 213 D N -0.135 120.369 120.400 0.173 0.000 2.363 213 D HA -0.132 4.509 4.640 0.001 0.000 0.220 213 D C 0.525 176.956 176.300 0.218 0.000 0.994 213 D CA 0.011 54.108 54.000 0.161 0.000 0.890 213 D CB -0.231 40.662 40.800 0.154 0.000 0.906 213 D HN -0.010 nan 8.370 nan 0.000 0.530 214 F N 2.686 122.715 119.950 0.131 0.000 2.572 214 F HA 0.036 4.564 4.527 0.001 0.000 0.370 214 F C 1.046 176.817 175.800 -0.048 0.000 1.103 214 F CA -0.447 57.592 58.000 0.065 0.000 1.286 214 F CB 0.842 39.904 39.000 0.103 0.000 1.105 214 F HN -0.283 nan 8.300 nan 0.000 0.583 215 D N 2.755 122.592 120.400 -0.938 0.000 2.347 215 D HA -0.046 4.595 4.640 0.001 0.000 0.215 215 D C 0.020 175.598 176.300 -1.203 0.000 0.976 215 D CA 1.026 54.452 54.000 -0.957 0.000 0.884 215 D CB -0.084 40.070 40.800 -1.077 0.000 0.915 215 D HN 0.578 nan 8.370 nan 0.000 0.526 216 H N -1.615 116.833 119.070 -1.035 0.000 2.731 216 H HA 0.444 5.000 4.556 0.001 0.000 0.368 216 H C -0.512 174.715 175.328 -0.168 0.000 1.168 216 H CA -0.948 54.772 56.048 -0.545 0.000 1.181 216 H CB 1.930 31.296 29.762 -0.661 0.000 1.743 216 H HN -0.351 nan 8.280 nan 0.000 0.547 217 V N 1.975 121.907 119.914 0.030 0.000 2.389 217 V HA 0.494 4.615 4.120 0.001 0.000 0.264 217 V C 0.237 176.356 176.094 0.042 0.000 1.049 217 V CA -0.151 62.184 62.300 0.058 0.000 0.932 217 V CB 0.025 31.826 31.823 -0.037 0.000 1.011 217 V HN 0.878 nan 8.190 nan 0.000 0.475 218 A N 5.244 128.112 122.820 0.080 0.000 2.309 218 A HA 0.879 5.200 4.320 0.001 0.000 0.317 218 A C -0.491 177.031 177.584 -0.103 0.000 1.134 218 A CA -0.639 51.393 52.037 -0.009 0.000 0.866 218 A CB 1.531 20.508 19.000 -0.040 0.000 1.329 218 A HN 0.507 nan 8.150 nan 0.000 0.477 219 V N 0.967 120.777 119.914 -0.173 0.000 2.607 219 V HA 0.236 4.357 4.120 0.001 0.000 0.289 219 V C 0.068 176.056 176.094 -0.178 0.000 1.053 219 V CA -0.365 61.823 62.300 -0.186 0.000 0.996 219 V CB 1.199 32.830 31.823 -0.321 0.000 0.995 219 V HN 0.755 nan 8.190 nan 0.000 0.476 220 L N 5.747 126.919 121.223 -0.086 0.000 2.462 220 L HA 0.298 4.638 4.340 0.001 0.000 0.272 220 L C 0.722 177.498 176.870 -0.156 0.000 1.166 220 L CA 0.752 55.523 54.840 -0.116 0.000 0.880 220 L CB 0.874 42.924 42.059 -0.016 0.000 1.142 220 L HN 0.875 nan 8.230 nan 0.000 0.473 221 S N 1.994 117.595 115.700 -0.166 0.000 2.632 221 S HA 0.278 4.748 4.470 0.001 0.000 0.271 221 S C 0.682 175.227 174.600 -0.092 0.000 1.260 221 S CA -0.539 57.590 58.200 -0.118 0.000 1.010 221 S CB 1.070 64.220 63.200 -0.083 0.000 0.965 221 S HN 0.701 nan 8.310 nan 0.000 0.534 222 D N 1.536 121.893 120.400 -0.072 0.000 2.178 222 D HA -0.008 4.633 4.640 0.001 0.000 0.201 222 D C 2.115 178.401 176.300 -0.023 0.000 0.980 222 D CA 1.721 55.686 54.000 -0.058 0.000 0.842 222 D CB -0.625 40.148 40.800 -0.045 0.000 0.948 222 D HN 0.712 nan 8.370 nan 0.000 0.472 223 A N 0.602 123.433 122.820 0.020 0.000 1.930 223 A HA 0.019 4.340 4.320 0.001 0.000 0.217 223 A C 2.250 179.946 177.584 0.187 0.000 1.175 223 A CA 1.941 54.037 52.037 0.099 0.000 0.627 223 A CB -0.617 18.452 19.000 0.115 0.000 0.815 223 A HN 0.234 nan 8.150 nan 0.000 0.443 224 A N -0.215 122.722 122.820 0.196 0.000 1.854 224 A HA -0.112 4.209 4.320 0.001 0.000 0.214 224 A C 2.242 179.888 177.584 0.103 0.000 1.192 224 A CA 1.595 53.783 52.037 0.251 0.000 0.611 224 A CB -0.560 18.590 19.000 0.251 0.000 0.832 224 A HN 0.530 nan 8.150 nan 0.000 0.442 225 R N 0.104 120.528 120.500 -0.127 0.000 2.096 225 R HA -0.200 4.141 4.340 0.001 0.000 0.240 225 R C 2.042 178.349 176.300 0.013 0.000 1.139 225 R CA 2.115 58.056 56.100 -0.265 0.000 0.952 225 R CB -0.262 29.846 30.300 -0.319 0.000 0.854 225 R HN 0.533 nan 8.270 nan 0.000 0.436 226 K N -0.069 120.321 120.400 -0.017 0.000 2.103 226 K HA -0.148 4.172 4.320 0.001 0.000 0.204 226 K C 2.117 178.678 176.600 -0.065 0.000 1.052 226 K CA 1.356 57.635 56.287 -0.014 0.000 0.945 226 K CB -0.055 32.432 32.500 -0.021 0.000 0.722 226 K HN -0.011 nan 8.250 nan 0.000 0.443 227 K N 0.624 120.918 120.400 -0.177 0.000 2.155 227 K HA -0.048 4.273 4.320 0.001 0.000 0.203 227 K C 0.572 176.801 176.600 -0.619 0.000 1.052 227 K CA 1.264 57.264 56.287 -0.479 0.000 0.948 227 K CB 0.139 32.164 32.500 -0.793 0.000 0.728 227 K HN 0.034 nan 8.250 nan 0.000 0.448 228 F N 0.735 120.720 119.950 0.058 0.000 2.855 228 F HA 0.333 4.860 4.527 0.001 0.000 0.317 228 F C 0.255 176.173 175.800 0.197 0.000 1.169 228 F CA -0.352 57.705 58.000 0.095 0.000 1.299 228 F CB 0.340 39.403 39.000 0.104 0.000 0.962 228 F HN -0.053 nan 8.300 nan 0.000 0.506 229 E N 1.535 121.895 120.200 0.266 0.000 2.167 229 E HA 0.773 5.123 4.350 0.001 0.000 0.284 229 E C 0.036 176.656 176.600 0.033 0.000 1.016 229 E CA 0.318 56.831 56.400 0.187 0.000 0.817 229 E CB 0.988 30.794 29.700 0.177 0.000 1.080 229 E HN 0.435 nan 8.360 nan 0.000 0.397 230 K N 0.000 120.368 120.400 -0.053 0.000 2.780 230 K HA 0.000 4.321 4.320 0.001 0.000 0.191 230 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 230 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543