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 2rb7_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSSXQHIVE LTSDLIRFPS XHSRPEQISR CAGFIXDWCA QNGIHAERXD DATA SEQUENCE HDGIPSVXVL PEKGRAGLLL XAHIDVVDAE DDLFVPRVEN DRLYGRGAND DATA SEQUENCE DKYAVALGLV XFRDRLNALK AAGRSQKDXA LGLLITGDEE IGGXNGAAKA DATA SEQUENCE LPLIRADYVV ALDGGNPQQV ITKEKGIIDI KLTCTGKAAH GARPWXGVNA DATA SEQUENCE VDLLXEDYTR LKTLFAEENE DHWHRTVNLG RIRAGESTNK VPDVAEGWFN DATA SEQUENCE IRVTEHDDPG ALIDKIRKTV SGTVSIVRTV PVFLAADSPY TERLLALSGA DATA SEQUENCE TAGKAHGASD ARYLGENGLT GVVWGAEGFN TLHSRDECLH IPSLQSIYDP DATA SEQUENCE LXQLAREXEE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.048 0.000 0.946 0 G CA 0.000 45.124 45.100 0.039 0.000 0.502 6 H N 0.793 119.907 119.070 0.075 0.000 2.387 6 H HA 0.044 4.600 4.556 0.000 0.000 0.299 6 H C 1.876 177.265 175.328 0.101 0.000 1.090 6 H CA 2.291 58.412 56.048 0.122 0.000 1.332 6 H CB 0.168 30.038 29.762 0.179 0.000 1.386 6 H HN 0.293 nan 8.280 nan 0.000 0.516 7 I N -0.696 120.008 120.570 0.223 0.000 2.226 7 I HA -0.252 3.918 4.170 0.000 0.000 0.245 7 I C 2.128 178.293 176.117 0.080 0.000 1.100 7 I CA 0.857 62.240 61.300 0.138 0.000 1.374 7 I CB -0.120 37.953 38.000 0.122 0.000 1.057 7 I HN 0.163 nan 8.210 nan 0.000 0.413 8 V N 0.573 120.522 119.914 0.057 0.000 2.358 8 V HA -0.227 3.893 4.120 0.000 0.000 0.246 8 V C 2.366 178.474 176.094 0.023 0.000 1.047 8 V CA 1.736 64.053 62.300 0.029 0.000 1.035 8 V CB -0.614 31.214 31.823 0.009 0.000 0.658 8 V HN 0.418 nan 8.190 nan 0.000 0.452 9 E N -0.159 120.047 120.200 0.011 0.000 2.077 9 E HA -0.245 4.105 4.350 0.000 0.000 0.193 9 E C 2.154 178.766 176.600 0.022 0.000 0.989 9 E CA 1.411 57.805 56.400 -0.010 0.000 0.800 9 E CB -0.219 29.434 29.700 -0.077 0.000 0.746 9 E HN 0.409 nan 8.360 nan 0.000 0.452 10 L N 1.081 122.327 121.223 0.038 0.000 2.056 10 L HA -0.118 4.222 4.340 0.000 0.000 0.207 10 L C 2.222 179.118 176.870 0.044 0.000 1.078 10 L CA 1.869 56.750 54.840 0.069 0.000 0.749 10 L CB -0.722 41.344 42.059 0.011 0.000 0.901 10 L HN 0.003 nan 8.230 nan 0.000 0.433 11 T N -0.896 113.673 114.554 0.025 0.000 2.720 11 T HA -0.161 4.189 4.350 0.000 0.000 0.268 11 T C 1.980 176.698 174.700 0.030 0.000 1.037 11 T CA 1.670 63.784 62.100 0.023 0.000 1.144 11 T CB -0.328 68.567 68.868 0.044 0.000 0.864 11 T HN 0.402 nan 8.240 nan 0.000 0.444 12 S N 1.190 116.907 115.700 0.028 0.000 2.368 12 S HA -0.124 4.346 4.470 0.000 0.000 0.225 12 S C 1.875 176.476 174.600 0.002 0.000 1.030 12 S CA 1.022 59.234 58.200 0.019 0.000 0.999 12 S CB -0.435 62.774 63.200 0.016 0.000 0.844 12 S HN 0.458 nan 8.310 nan 0.000 0.459 13 D N 1.650 122.052 120.400 0.003 0.000 2.104 13 D HA -0.065 4.575 4.640 0.000 0.000 0.194 13 D C 1.926 178.170 176.300 -0.094 0.000 0.994 13 D CA 0.883 54.838 54.000 -0.075 0.000 0.830 13 D CB -0.443 40.372 40.800 0.025 0.000 0.959 13 D HN 0.300 nan 8.370 nan 0.000 0.452 14 L N 0.438 121.670 121.223 0.015 0.000 2.046 14 L HA -0.139 4.201 4.340 0.000 0.000 0.208 14 L C 2.570 179.535 176.870 0.159 0.000 1.077 14 L CA 0.649 55.550 54.840 0.101 0.000 0.747 14 L CB -0.381 41.700 42.059 0.037 0.000 0.896 14 L HN 0.027 nan 8.230 nan 0.000 0.432 15 I N -0.251 120.376 120.570 0.095 0.000 2.248 15 I HA -0.335 3.835 4.170 0.000 0.000 0.248 15 I C 2.653 178.878 176.117 0.179 0.000 1.107 15 I CA 1.364 62.743 61.300 0.133 0.000 1.373 15 I CB -0.330 37.717 38.000 0.078 0.000 1.055 15 I HN 0.234 nan 8.210 nan 0.000 0.418 16 R N -0.042 120.476 120.500 0.031 0.000 2.189 16 R HA -0.073 4.267 4.340 0.000 0.000 0.223 16 R C 0.142 176.298 176.300 -0.240 0.000 1.092 16 R CA 0.569 56.606 56.100 -0.104 0.000 0.989 16 R CB -0.259 29.888 30.300 -0.255 0.000 0.876 16 R HN 0.149 nan 8.270 nan 0.000 0.457 17 F N 2.115 121.999 119.950 -0.111 0.000 2.438 17 F HA 0.184 4.711 4.527 0.000 0.000 0.360 17 F C -1.730 173.952 175.800 -0.196 0.000 1.118 17 F CA -2.762 55.144 58.000 -0.157 0.000 1.164 17 F CB 0.826 39.737 39.000 -0.149 0.000 1.131 17 F HN -0.240 nan 8.300 nan 0.000 0.527 18 P HA 0.066 nan 4.420 nan 0.000 0.230 18 P C -0.341 176.771 177.300 -0.314 0.000 1.791 18 P CA -0.192 62.452 63.100 -0.760 0.000 1.020 18 P CB -0.175 30.823 31.700 -1.170 0.000 1.977 22 S N 1.257 116.995 115.700 0.062 0.000 2.607 22 S HA 0.084 4.554 4.470 0.000 0.000 0.224 22 S C 1.008 175.601 174.600 -0.012 0.000 0.969 22 S CA 0.221 58.434 58.200 0.022 0.000 0.927 22 S CB -0.063 63.146 63.200 0.014 0.000 0.772 22 S HN 0.224 nan 8.310 nan 0.000 0.533 23 R N 1.176 121.653 120.500 -0.039 0.000 2.738 23 R HA 0.267 4.607 4.340 0.000 0.000 0.280 23 R C -2.334 173.929 176.300 -0.061 0.000 1.456 23 R CA -1.638 54.428 56.100 -0.058 0.000 1.612 23 R CB 0.885 31.128 30.300 -0.095 0.000 1.286 23 R HN 0.270 nan 8.270 nan 0.000 0.660 24 P HA -0.245 nan 4.420 nan 0.000 0.218 24 P C 1.099 178.379 177.300 -0.032 0.000 1.148 24 P CA 1.359 64.442 63.100 -0.029 0.000 0.822 24 P CB 0.328 32.030 31.700 0.004 0.000 0.784 25 E N 0.319 120.504 120.200 -0.025 0.000 2.153 25 E HA -0.204 4.146 4.350 0.000 0.000 0.194 25 E C 1.698 178.293 176.600 -0.008 0.000 0.988 25 E CA 1.139 57.530 56.400 -0.014 0.000 0.811 25 E CB -0.836 28.859 29.700 -0.009 0.000 0.746 25 E HN 0.251 nan 8.360 nan 0.000 0.466 26 Q N 0.587 120.376 119.800 -0.018 0.000 2.187 26 Q HA 0.110 4.450 4.340 0.000 0.000 0.199 26 Q C 2.581 178.558 176.000 -0.038 0.000 0.957 26 Q CA 0.708 56.520 55.803 0.015 0.000 0.857 26 Q CB -0.164 28.562 28.738 -0.020 0.000 0.929 26 Q HN 0.443 nan 8.270 nan 0.000 0.453 27 I N 0.226 120.747 120.570 -0.082 0.000 2.179 27 I HA -0.262 3.908 4.170 0.000 0.000 0.242 27 I C 2.531 178.579 176.117 -0.114 0.000 1.088 27 I CA 1.245 62.478 61.300 -0.112 0.000 1.357 27 I CB -0.433 37.495 38.000 -0.119 0.000 1.051 27 I HN 0.117 nan 8.210 nan 0.000 0.409 28 S N 0.787 116.442 115.700 -0.076 0.000 2.356 28 S HA -0.160 4.310 4.470 0.000 0.000 0.223 28 S C 2.201 176.749 174.600 -0.087 0.000 1.032 28 S CA 1.331 59.492 58.200 -0.064 0.000 1.005 28 S CB -0.158 63.023 63.200 -0.032 0.000 0.867 28 S HN 0.315 nan 8.310 nan 0.000 0.449 29 R N -0.264 120.190 120.500 -0.075 0.000 2.115 29 R HA -0.048 4.292 4.340 0.000 0.000 0.230 29 R C 2.747 178.797 176.300 -0.418 0.000 1.111 29 R CA 1.345 57.404 56.100 -0.070 0.000 0.976 29 R CB -0.857 29.526 30.300 0.139 0.000 0.870 29 R HN 0.556 nan 8.270 nan 0.000 0.445 30 C N 0.337 119.222 119.300 -0.692 0.000 2.446 30 C HA 0.023 4.483 4.460 0.000 0.000 0.277 30 C C 2.874 177.605 174.990 -0.431 0.000 1.275 30 C CA 0.896 59.268 59.018 -1.077 0.000 1.727 30 C CB -0.866 26.444 27.740 -0.717 0.000 2.010 30 C HN 0.569 nan 8.230 nan 0.000 0.486 31 A N 0.474 123.147 122.820 -0.245 0.000 1.908 31 A HA 0.054 4.374 4.320 0.000 0.000 0.218 31 A C 2.463 179.996 177.584 -0.086 0.000 1.181 31 A CA 2.183 54.141 52.037 -0.131 0.000 0.627 31 A CB -1.474 17.467 19.000 -0.098 0.000 0.818 31 A HN 0.703 nan 8.150 nan 0.000 0.445 32 G N -1.445 107.311 108.800 -0.074 0.000 2.422 32 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 32 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 32 G C 1.444 176.365 174.900 0.036 0.000 1.146 32 G CA 1.088 46.180 45.100 -0.014 0.000 0.769 32 G HN 0.497 nan 8.290 nan 0.000 0.547 33 F N 1.295 121.172 119.950 -0.121 0.000 2.126 33 F HA 0.118 4.645 4.527 0.000 0.000 0.299 33 F C 1.584 177.401 175.800 0.029 0.000 1.096 33 F CA 0.149 58.135 58.000 -0.022 0.000 1.255 33 F CB -0.143 38.803 39.000 -0.090 0.000 0.997 33 F HN -0.027 nan 8.300 nan 0.000 0.479 37 W N 1.961 123.070 121.300 -0.318 0.000 2.358 37 W HA -0.152 4.508 4.660 0.000 0.000 0.303 37 W C 2.063 178.493 176.519 -0.148 0.000 1.208 37 W CA 1.932 59.117 57.345 -0.267 0.000 1.274 37 W CB -0.126 29.148 29.460 -0.310 0.000 1.138 37 W HN 0.098 nan 8.180 nan 0.000 0.515 38 C N 0.234 119.635 119.300 0.168 0.000 2.436 38 C HA -0.149 4.311 4.460 0.000 0.000 0.277 38 C C 3.070 178.000 174.990 -0.100 0.000 1.241 38 C CA 1.797 60.847 59.018 0.054 0.000 1.721 38 C CB -1.635 26.116 27.740 0.019 0.000 2.043 38 C HN 0.497 nan 8.230 nan 0.000 0.472 39 A N -0.068 122.700 122.820 -0.086 0.000 1.917 39 A HA -0.318 4.002 4.320 0.000 0.000 0.219 39 A C 2.098 179.604 177.584 -0.130 0.000 1.182 39 A CA 2.208 54.194 52.037 -0.084 0.000 0.633 39 A CB -0.899 18.065 19.000 -0.060 0.000 0.819 39 A HN 0.749 nan 8.150 nan 0.000 0.448 40 Q N -0.434 119.247 119.800 -0.199 0.000 2.226 40 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 40 Q C 0.999 176.830 176.000 -0.282 0.000 0.975 40 Q CA 1.604 57.265 55.803 -0.235 0.000 0.866 40 Q CB -0.101 28.453 28.738 -0.307 0.000 0.915 40 Q HN 0.670 nan 8.270 nan 0.000 0.440 41 N N -1.046 117.435 118.700 -0.364 0.000 2.230 41 N HA 0.098 4.838 4.740 0.000 0.000 0.202 41 N C 0.142 175.554 175.510 -0.163 0.000 1.119 41 N CA 0.776 53.616 53.050 -0.350 0.000 0.851 41 N CB 1.228 39.340 38.487 -0.625 0.000 0.990 41 N HN 0.403 nan 8.380 nan 0.000 0.497 42 G N 1.473 110.210 108.800 -0.106 0.000 2.160 42 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 42 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 42 G C -0.001 174.915 174.900 0.027 0.000 1.008 42 G CA -0.081 45.000 45.100 -0.031 0.000 0.724 42 G HN 0.323 nan 8.290 nan 0.000 0.514 43 I N 0.655 121.239 120.570 0.023 0.000 2.336 43 I HA 0.298 4.468 4.170 0.000 0.000 0.292 43 I C 0.608 176.755 176.117 0.050 0.000 0.991 43 I CA -1.167 60.184 61.300 0.085 0.000 1.227 43 I CB 1.118 39.155 38.000 0.061 0.000 1.366 43 I HN 0.227 nan 8.210 nan 0.000 0.466 44 H N 6.367 125.444 119.070 0.012 0.000 2.819 44 H HA 0.601 5.157 4.556 0.000 0.000 0.303 44 H C -0.640 174.646 175.328 -0.069 0.000 1.058 44 H CA -0.262 55.776 56.048 -0.017 0.000 1.471 44 H CB 0.684 30.451 29.762 0.008 0.000 1.480 44 H HN 0.690 nan 8.280 nan 0.000 0.517 45 A N 4.349 126.748 122.820 -0.701 0.000 2.423 45 A HA 0.537 4.857 4.320 0.000 0.000 0.304 45 A C -0.969 176.264 177.584 -0.584 0.000 1.104 45 A CA -0.849 50.869 52.037 -0.532 0.000 0.757 45 A CB 1.401 20.222 19.000 -0.297 0.000 1.313 45 A HN 0.790 nan 8.150 nan 0.000 0.423 46 E N 0.704 120.697 120.200 -0.345 0.000 2.234 46 E HA 0.529 4.879 4.350 0.000 0.000 0.266 46 E C -0.531 175.995 176.600 -0.123 0.000 0.877 46 E CA -0.601 55.682 56.400 -0.196 0.000 0.758 46 E CB 1.574 31.215 29.700 -0.099 0.000 1.170 46 E HN 0.698 nan 8.360 nan 0.000 0.415 50 H N 2.631 121.684 119.070 -0.028 0.000 2.589 50 H HA 0.285 4.842 4.556 0.000 0.000 0.335 50 H C -0.371 174.943 175.328 -0.022 0.000 1.019 50 H CA -0.220 55.811 56.048 -0.028 0.000 1.213 50 H CB 1.240 30.979 29.762 -0.039 0.000 1.472 50 H HN 0.540 nan 8.280 nan 0.000 0.508 51 D N 3.794 124.093 120.400 -0.169 0.000 2.701 51 D HA -0.195 4.445 4.640 0.000 0.000 0.235 51 D C 1.186 177.491 176.300 0.008 0.000 1.155 51 D CA 2.070 56.041 54.000 -0.048 0.000 0.649 51 D CB -1.257 39.581 40.800 0.064 0.000 1.050 51 D HN 1.151 nan 8.370 nan 0.000 0.425 52 G N -1.256 107.540 108.800 -0.006 0.000 2.179 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 52 G C 0.347 175.263 174.900 0.027 0.000 0.977 52 G CA 0.299 45.404 45.100 0.008 0.000 0.641 52 G HN 0.490 nan 8.290 nan 0.000 0.533 53 I N 2.866 123.466 120.570 0.049 0.000 2.315 53 I HA 0.361 4.531 4.170 0.000 0.000 0.291 53 I C -1.869 174.267 176.117 0.032 0.000 1.006 53 I CA -3.071 58.261 61.300 0.052 0.000 1.265 53 I CB 0.987 39.029 38.000 0.069 0.000 1.387 53 I HN -0.045 nan 8.210 nan 0.000 0.475 54 P HA 0.338 nan 4.420 nan 0.000 0.286 54 P C -0.841 176.449 177.300 -0.017 0.000 1.261 54 P CA -0.422 62.671 63.100 -0.011 0.000 0.821 54 P CB 1.538 33.220 31.700 -0.032 0.000 1.013 55 S N 0.757 116.442 115.700 -0.026 0.000 2.536 55 S HA 0.565 5.035 4.470 0.000 0.000 0.287 55 S C -0.061 174.506 174.600 -0.057 0.000 1.101 55 S CA -0.572 57.603 58.200 -0.041 0.000 0.950 55 S CB 1.485 64.659 63.200 -0.044 0.000 1.056 55 S HN 0.206 nan 8.310 nan 0.000 0.481 59 L N 4.499 125.679 121.223 -0.072 0.000 2.323 59 L HA 0.587 4.927 4.340 0.000 0.000 0.265 59 L C -1.551 175.464 176.870 0.242 0.000 1.012 59 L CA -1.947 52.962 54.840 0.114 0.000 0.820 59 L CB 2.594 44.691 42.059 0.065 0.000 1.334 59 L HN 0.212 nan 8.230 nan 0.000 0.427 60 P HA -0.161 nan 4.420 nan 0.000 0.216 60 P C -0.625 176.756 177.300 0.135 0.000 1.153 60 P CA 1.338 64.545 63.100 0.178 0.000 0.858 60 P CB 0.206 31.966 31.700 0.101 0.000 0.789 61 E N -2.975 117.289 120.200 0.107 0.000 2.412 61 E HA 0.316 4.666 4.350 0.000 0.000 0.279 61 E C -0.980 175.666 176.600 0.077 0.000 0.984 61 E CA -1.353 55.098 56.400 0.085 0.000 0.788 61 E CB 1.041 30.773 29.700 0.053 0.000 1.277 61 E HN -0.286 nan 8.360 nan 0.000 0.455 62 K N 0.407 120.852 120.400 0.074 0.000 2.530 62 K HA 0.090 4.410 4.320 0.000 0.000 0.280 62 K C 0.856 177.480 176.600 0.040 0.000 1.004 62 K CA 1.914 58.237 56.287 0.060 0.000 1.071 62 K CB -0.249 32.283 32.500 0.055 0.000 0.876 62 K HN 0.880 nan 8.250 nan 0.000 0.487 63 G N 2.914 111.732 108.800 0.031 0.000 2.176 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 63 G C -0.073 174.840 174.900 0.022 0.000 0.979 63 G CA 0.453 45.566 45.100 0.021 0.000 0.641 63 G HN 0.684 nan 8.290 nan 0.000 0.530 64 R N -0.360 120.158 120.500 0.030 0.000 2.643 64 R HA 0.710 5.050 4.340 0.000 0.000 0.269 64 R C -1.194 175.130 176.300 0.040 0.000 1.037 64 R CA 0.145 56.263 56.100 0.031 0.000 0.894 64 R CB 1.515 31.834 30.300 0.033 0.000 1.238 64 R HN 1.187 nan 8.270 nan 0.000 0.459 65 A N 1.203 124.043 122.820 0.033 0.000 2.606 65 A HA 0.594 4.914 4.320 0.000 0.000 0.293 65 A C 0.057 177.652 177.584 0.019 0.000 1.082 65 A CA -0.160 51.901 52.037 0.039 0.000 0.685 65 A CB 1.396 20.423 19.000 0.046 0.000 1.284 65 A HN 0.787 nan 8.150 nan 0.000 0.408 66 G N -0.258 108.551 108.800 0.015 0.000 2.551 66 G HA2 0.350 4.310 3.960 0.000 0.000 0.214 66 G HA3 0.350 4.310 3.960 0.000 0.000 0.214 66 G C 0.297 175.173 174.900 -0.039 0.000 1.250 66 G CA 1.023 46.115 45.100 -0.014 0.000 0.825 66 G HN 1.050 nan 8.290 nan 0.000 0.549 67 L N 0.754 121.971 121.223 -0.010 0.000 2.262 67 L HA 0.650 4.990 4.340 0.000 0.000 0.288 67 L C -0.950 175.933 176.870 0.022 0.000 1.035 67 L CA -0.825 54.023 54.840 0.013 0.000 0.820 67 L CB 1.404 43.488 42.059 0.043 0.000 1.204 67 L HN 0.103 nan 8.230 nan 0.000 0.424 68 L N 6.039 127.260 121.223 -0.004 0.000 2.264 68 L HA 0.513 4.853 4.340 0.000 0.000 0.289 68 L C -0.646 176.210 176.870 -0.022 0.000 1.044 68 L CA 0.084 54.919 54.840 -0.008 0.000 0.807 68 L CB 0.790 42.833 42.059 -0.026 0.000 1.192 68 L HN 0.605 nan 8.230 nan 0.000 0.425 72 H N -1.863 117.155 119.070 -0.086 0.000 2.895 72 H HA 0.748 5.304 4.556 0.000 0.000 0.373 72 H C 0.153 175.447 175.328 -0.057 0.000 1.174 72 H CA -0.356 55.660 56.048 -0.053 0.000 1.144 72 H CB 0.979 30.736 29.762 -0.009 0.000 1.793 72 H HN 0.786 nan 8.280 nan 0.000 0.551 73 I N -1.828 118.749 120.570 0.012 0.000 3.941 73 I HA 0.152 4.322 4.170 0.000 0.000 0.321 73 I C -0.154 175.978 176.117 0.025 0.000 1.284 73 I CA -0.415 60.859 61.300 -0.042 0.000 1.226 73 I CB 0.072 38.025 38.000 -0.079 0.000 1.045 73 I HN 0.506 nan 8.210 nan 0.000 0.420 74 D N 3.497 123.971 120.400 0.124 0.000 2.372 74 D HA 0.249 4.889 4.640 0.000 0.000 0.243 74 D C 0.162 176.583 176.300 0.202 0.000 1.121 74 D CA -0.020 54.024 54.000 0.073 0.000 0.898 74 D CB 2.262 43.066 40.800 0.008 0.000 1.202 74 D HN 0.171 nan 8.370 nan 0.000 0.428 75 V N -1.217 118.774 119.914 0.129 0.000 3.040 75 V HA 0.616 4.736 4.120 0.000 0.000 0.312 75 V C 0.513 176.719 176.094 0.188 0.000 1.115 75 V CA -1.129 61.289 62.300 0.197 0.000 0.998 75 V CB 1.175 33.127 31.823 0.214 0.000 1.042 75 V HN 0.626 nan 8.190 nan 0.000 0.433 76 V N -0.444 119.589 119.914 0.199 0.000 3.185 76 V HA 0.432 4.552 4.120 0.000 0.000 0.305 76 V C 0.161 176.350 176.094 0.159 0.000 1.090 76 V CA -0.211 62.175 62.300 0.144 0.000 1.107 76 V CB 0.291 32.156 31.823 0.070 0.000 1.061 76 V HN 0.937 nan 8.190 nan 0.000 0.480 77 D N 1.778 122.252 120.400 0.124 0.000 2.449 77 D HA 0.558 5.198 4.640 0.000 0.000 0.236 77 D C 0.166 176.546 176.300 0.132 0.000 1.149 77 D CA 1.114 55.202 54.000 0.147 0.000 0.878 77 D CB 1.048 41.902 40.800 0.090 0.000 1.198 77 D HN 1.187 nan 8.370 nan 0.000 0.446 78 A N 1.316 124.248 122.820 0.186 0.000 2.594 78 A HA 0.505 4.825 4.320 0.000 0.000 0.291 78 A C -0.230 177.437 177.584 0.138 0.000 1.105 78 A CA -0.765 51.298 52.037 0.043 0.000 0.694 78 A CB 1.248 20.077 19.000 -0.286 0.000 1.291 78 A HN 0.267 nan 8.150 nan 0.000 0.410 79 E N -0.043 120.184 120.200 0.046 0.000 2.409 79 E HA 0.112 4.462 4.350 0.000 0.000 0.257 79 E C 0.073 176.747 176.600 0.124 0.000 1.150 79 E CA 0.077 56.524 56.400 0.078 0.000 0.942 79 E CB 0.771 30.488 29.700 0.028 0.000 0.979 79 E HN 0.644 nan 8.360 nan 0.000 0.447 80 D N 0.994 121.493 120.400 0.165 0.000 2.144 80 D HA -0.168 4.472 4.640 0.000 0.000 0.199 80 D C 1.553 177.953 176.300 0.165 0.000 0.984 80 D CA 1.620 55.768 54.000 0.247 0.000 0.834 80 D CB -0.418 40.461 40.800 0.132 0.000 0.955 80 D HN 0.614 nan 8.370 nan 0.000 0.465 81 D N 0.179 120.610 120.400 0.051 0.000 2.221 81 D HA -0.161 4.479 4.640 0.000 0.000 0.204 81 D C 1.715 177.983 176.300 -0.054 0.000 0.982 81 D CA 0.378 54.381 54.000 0.004 0.000 0.857 81 D CB -0.586 40.204 40.800 -0.016 0.000 0.934 81 D HN 0.178 nan 8.370 nan 0.000 0.475 82 L N -0.973 120.149 121.223 -0.168 0.000 2.552 82 L HA 0.127 4.467 4.340 0.000 0.000 0.227 82 L C 1.046 177.612 176.870 -0.507 0.000 1.146 82 L CA 0.654 55.297 54.840 -0.327 0.000 0.858 82 L CB -0.478 41.328 42.059 -0.421 0.000 0.969 82 L HN -0.064 nan 8.230 nan 0.000 0.451 83 F N -1.952 118.000 119.950 0.003 0.000 2.693 83 F HA 0.195 4.722 4.527 0.000 0.000 0.303 83 F C 0.683 176.466 175.800 -0.029 0.000 1.097 83 F CA -0.261 57.731 58.000 -0.013 0.000 1.330 83 F CB -0.099 38.886 39.000 -0.026 0.000 1.067 83 F HN -0.334 nan 8.300 nan 0.000 0.565 84 V N 3.998 123.953 119.914 0.067 0.000 2.294 84 V HA 0.275 4.395 4.120 0.000 0.000 0.272 84 V C -1.999 174.107 176.094 0.020 0.000 1.027 84 V CA -1.950 60.371 62.300 0.035 0.000 0.823 84 V CB 0.471 32.306 31.823 0.021 0.000 1.030 84 V HN -0.090 nan 8.190 nan 0.000 0.457 85 P HA 0.346 nan 4.420 nan 0.000 0.272 85 P C -0.578 176.748 177.300 0.043 0.000 1.223 85 P CA -0.414 62.707 63.100 0.036 0.000 0.784 85 P CB 1.287 33.005 31.700 0.030 0.000 0.923 86 R N 1.092 121.640 120.500 0.078 0.000 2.626 86 R HA 0.515 4.855 4.340 0.000 0.000 0.274 86 R C -1.621 174.767 176.300 0.146 0.000 1.031 86 R CA -0.812 55.339 56.100 0.085 0.000 0.898 86 R CB 1.881 32.216 30.300 0.060 0.000 1.222 86 R HN 0.221 nan 8.270 nan 0.000 0.455 87 V N 2.890 122.870 119.914 0.109 0.000 2.483 87 V HA 0.435 4.555 4.120 0.000 0.000 0.295 87 V C -0.389 175.788 176.094 0.139 0.000 1.035 87 V CA -0.455 61.922 62.300 0.129 0.000 0.896 87 V CB 1.615 33.476 31.823 0.064 0.000 0.986 87 V HN 0.758 nan 8.190 nan 0.000 0.447 88 E N 4.475 124.805 120.200 0.216 0.000 2.260 88 E HA 0.366 4.716 4.350 0.000 0.000 0.266 88 E C -0.215 176.479 176.600 0.156 0.000 0.887 88 E CA -0.462 56.034 56.400 0.160 0.000 0.777 88 E CB 1.132 30.920 29.700 0.148 0.000 1.205 88 E HN 0.817 nan 8.360 nan 0.000 0.414 89 N N 2.603 121.357 118.700 0.089 0.000 1.188 89 N HA -0.243 4.497 4.740 0.000 0.000 0.128 89 N C -0.248 175.303 175.510 0.067 0.000 0.759 89 N CA 1.683 54.777 53.050 0.074 0.000 0.905 89 N CB -0.746 37.789 38.487 0.080 0.000 1.156 89 N HN 0.638 nan 8.380 nan 0.000 0.553 90 D N 2.198 122.646 120.400 0.079 0.000 2.491 90 D HA 0.195 4.835 4.640 0.000 0.000 0.228 90 D C -0.056 176.255 176.300 0.017 0.000 1.183 90 D CA 0.299 54.315 54.000 0.026 0.000 0.827 90 D CB 0.078 40.885 40.800 0.011 0.000 0.989 90 D HN 0.192 nan 8.370 nan 0.000 0.494 91 R N 0.421 120.952 120.500 0.051 0.000 2.599 91 R HA 0.508 4.848 4.340 0.000 0.000 0.295 91 R C -0.924 175.328 176.300 -0.080 0.000 0.963 91 R CA -1.009 55.061 56.100 -0.050 0.000 0.883 91 R CB 2.303 32.514 30.300 -0.148 0.000 1.171 91 R HN -0.067 nan 8.270 nan 0.000 0.450 92 L N 3.140 124.264 121.223 -0.164 0.000 2.282 92 L HA 0.417 4.757 4.340 0.000 0.000 0.288 92 L C -1.529 175.214 176.870 -0.210 0.000 1.033 92 L CA -0.301 54.486 54.840 -0.089 0.000 0.807 92 L CB 0.625 42.650 42.059 -0.057 0.000 1.209 92 L HN 0.469 nan 8.230 nan 0.000 0.423 93 Y N 3.936 124.236 120.300 -0.000 0.000 2.360 93 Y HA 0.818 5.368 4.550 0.000 0.000 0.337 93 Y C 0.782 176.664 175.900 -0.030 0.000 1.039 93 Y CA 0.072 58.165 58.100 -0.011 0.000 1.109 93 Y CB 2.126 40.578 38.460 -0.014 0.000 1.201 93 Y HN 0.807 nan 8.280 nan 0.000 0.458 94 G N 1.836 110.685 108.800 0.082 0.000 2.347 94 G HA2 0.260 4.220 3.960 0.000 0.000 0.303 94 G HA3 0.260 4.220 3.960 0.000 0.000 0.303 94 G C -2.038 172.823 174.900 -0.065 0.000 1.481 94 G CA -1.471 43.622 45.100 -0.011 0.000 0.914 94 G HN 0.512 nan 8.290 nan 0.000 0.638 95 R N 0.264 120.649 120.500 -0.192 0.000 2.421 95 R HA 0.514 4.854 4.340 0.000 0.000 0.305 95 R C 1.444 177.727 176.300 -0.028 0.000 1.039 95 R CA 1.692 57.691 56.100 -0.169 0.000 1.003 95 R CB 0.132 30.175 30.300 -0.429 0.000 0.959 95 R HN 2.422 nan 8.270 nan 0.000 0.427 96 G N 2.439 111.251 108.800 0.020 0.000 2.176 96 G HA2 -0.310 3.651 3.960 0.000 0.000 0.232 96 G HA3 -0.310 3.651 3.960 0.000 0.000 0.232 96 G C 0.876 175.803 174.900 0.044 0.000 0.986 96 G CA 0.380 45.505 45.100 0.040 0.000 0.643 96 G HN 0.844 nan 8.290 nan 0.000 0.522 97 A N 1.141 123.978 122.820 0.028 0.000 1.933 97 A HA 0.065 4.385 4.320 0.000 0.000 0.218 97 A C 1.943 179.564 177.584 0.062 0.000 1.175 97 A CA 2.509 54.562 52.037 0.026 0.000 0.628 97 A CB -0.385 18.591 19.000 -0.038 0.000 0.814 97 A HN 1.382 nan 8.150 nan 0.000 0.444 98 N N -2.390 116.331 118.700 0.035 0.000 2.227 98 N HA 0.099 4.839 4.740 0.000 0.000 0.196 98 N C -0.552 175.055 175.510 0.162 0.000 1.142 98 N CA 0.631 53.709 53.050 0.047 0.000 0.887 98 N CB 0.398 38.802 38.487 -0.138 0.000 1.022 98 N HN 0.142 nan 8.380 nan 0.000 0.500 99 D N -0.372 120.076 120.400 0.080 0.000 2.405 99 D HA 0.238 4.878 4.640 0.000 0.000 0.264 99 D C -1.335 174.957 176.300 -0.012 0.000 1.240 99 D CA -0.258 53.769 54.000 0.044 0.000 0.893 99 D CB 0.293 41.116 40.800 0.039 0.000 1.198 99 D HN 0.150 nan 8.370 nan 0.000 0.514 100 D N 1.631 121.906 120.400 -0.208 0.000 2.672 100 D HA 0.129 4.769 4.640 0.000 0.000 0.287 100 D C 0.949 177.014 176.300 -0.392 0.000 1.559 100 D CA 0.019 53.810 54.000 -0.348 0.000 0.796 100 D CB 0.486 40.794 40.800 -0.821 0.000 1.181 100 D HN 0.146 nan 8.370 nan 0.000 0.458 101 K N -0.630 119.651 120.400 -0.198 0.000 2.217 101 K HA -0.102 4.218 4.320 0.000 0.000 0.202 101 K C 1.703 178.192 176.600 -0.185 0.000 1.051 101 K CA 1.092 57.275 56.287 -0.174 0.000 0.952 101 K CB -0.150 32.314 32.500 -0.059 0.000 0.736 101 K HN 0.391 nan 8.250 nan 0.000 0.453 102 Y N -0.307 119.929 120.300 -0.108 0.000 2.224 102 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 102 Y C 2.077 177.914 175.900 -0.105 0.000 1.146 102 Y CA 0.867 58.908 58.100 -0.097 0.000 1.182 102 Y CB -0.650 37.749 38.460 -0.103 0.000 0.983 102 Y HN -0.069 nan 8.280 nan 0.000 0.524 103 A N 1.004 122.952 122.820 -1.453 0.000 1.897 103 A HA -0.069 4.251 4.320 0.000 0.000 0.215 103 A C 2.304 179.605 177.584 -0.470 0.000 1.181 103 A CA 1.826 53.236 52.037 -1.044 0.000 0.620 103 A CB -1.250 17.167 19.000 -0.971 0.000 0.821 103 A HN 0.370 nan 8.150 nan 0.000 0.443 104 V N 0.146 119.819 119.914 -0.401 0.000 2.255 104 V HA -0.304 3.816 4.120 0.000 0.000 0.247 104 V C 3.070 179.016 176.094 -0.247 0.000 1.051 104 V CA 2.138 64.276 62.300 -0.270 0.000 1.018 104 V CB -1.432 30.252 31.823 -0.232 0.000 0.641 104 V HN 0.610 nan 8.190 nan 0.000 0.445 105 A N -0.030 122.655 122.820 -0.225 0.000 1.883 105 A HA -0.223 4.097 4.320 0.000 0.000 0.217 105 A C 2.202 179.705 177.584 -0.136 0.000 1.186 105 A CA 2.268 54.186 52.037 -0.199 0.000 0.624 105 A CB -0.668 18.274 19.000 -0.096 0.000 0.822 105 A HN 0.493 nan 8.150 nan 0.000 0.444 106 L N 0.065 121.241 121.223 -0.078 0.000 2.012 106 L HA -0.045 4.295 4.340 0.000 0.000 0.210 106 L C 2.360 179.212 176.870 -0.029 0.000 1.073 106 L CA 2.600 57.446 54.840 0.009 0.000 0.748 106 L CB -1.032 41.051 42.059 0.040 0.000 0.891 106 L HN 0.282 nan 8.230 nan 0.000 0.431 107 G N -0.471 108.275 108.800 -0.090 0.000 2.402 107 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 107 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 107 G C 1.608 176.500 174.900 -0.013 0.000 1.162 107 G CA 0.999 46.065 45.100 -0.057 0.000 0.777 107 G HN 0.433 nan 8.290 nan 0.000 0.539 108 L N 0.342 121.499 121.223 -0.109 0.000 2.012 108 L HA -0.040 4.300 4.340 0.000 0.000 0.210 108 L C 1.843 178.758 176.870 0.075 0.000 1.073 108 L CA 0.180 54.939 54.840 -0.134 0.000 0.748 108 L CB -0.642 41.058 42.059 -0.599 0.000 0.891 108 L HN 0.034 nan 8.230 nan 0.000 0.431 112 R N 1.213 121.945 120.500 0.386 0.000 2.094 112 R HA -0.167 4.173 4.340 0.000 0.000 0.239 112 R C 1.208 177.567 176.300 0.099 0.000 1.137 112 R CA 2.684 58.927 56.100 0.239 0.000 0.943 112 R CB -0.563 29.893 30.300 0.259 0.000 0.850 112 R HN 0.308 nan 8.270 nan 0.000 0.433 113 D N -0.158 120.309 120.400 0.112 0.000 2.084 113 D HA -0.177 4.463 4.640 0.000 0.000 0.194 113 D C 2.038 178.354 176.300 0.027 0.000 0.990 113 D CA 1.227 55.281 54.000 0.090 0.000 0.826 113 D CB -0.287 40.625 40.800 0.186 0.000 0.971 113 D HN 0.119 nan 8.370 nan 0.000 0.453 114 R N 0.446 120.928 120.500 -0.030 0.000 2.092 114 R HA -0.049 4.291 4.340 0.000 0.000 0.231 114 R C 2.103 178.325 176.300 -0.130 0.000 1.119 114 R CA 0.565 56.610 56.100 -0.093 0.000 0.970 114 R CB -0.841 29.367 30.300 -0.154 0.000 0.864 114 R HN 0.145 nan 8.270 nan 0.000 0.440 115 L N 0.832 121.950 121.223 -0.176 0.000 2.046 115 L HA -0.119 4.221 4.340 0.000 0.000 0.208 115 L C 1.296 178.136 176.870 -0.050 0.000 1.077 115 L CA 1.876 56.635 54.840 -0.135 0.000 0.747 115 L CB -0.805 41.205 42.059 -0.081 0.000 0.896 115 L HN 0.199 nan 8.230 nan 0.000 0.432 116 N N 0.139 118.824 118.700 -0.025 0.000 2.166 116 N HA -0.130 4.610 4.740 0.000 0.000 0.186 116 N C 1.822 177.324 175.510 -0.014 0.000 1.019 116 N CA 1.529 54.571 53.050 -0.013 0.000 0.856 116 N CB -0.445 38.038 38.487 -0.006 0.000 0.993 116 N HN 0.537 nan 8.380 nan 0.000 0.426 117 A N 0.610 123.421 122.820 -0.016 0.000 1.898 117 A HA -0.050 4.270 4.320 0.000 0.000 0.216 117 A C 2.161 179.733 177.584 -0.019 0.000 1.181 117 A CA 0.892 52.922 52.037 -0.012 0.000 0.620 117 A CB -0.550 18.446 19.000 -0.006 0.000 0.819 117 A HN 0.115 nan 8.150 nan 0.000 0.442 118 L N -0.028 121.174 121.223 -0.035 0.000 2.017 118 L HA -0.150 4.190 4.340 0.000 0.000 0.208 118 L C 2.376 179.233 176.870 -0.021 0.000 1.073 118 L CA 2.073 56.893 54.840 -0.033 0.000 0.745 118 L CB -0.665 41.362 42.059 -0.052 0.000 0.894 118 L HN 0.334 nan 8.230 nan 0.000 0.432 119 K N -0.874 119.514 120.400 -0.020 0.000 2.103 119 K HA -0.157 4.164 4.320 0.000 0.000 0.207 119 K C 2.084 178.679 176.600 -0.009 0.000 1.048 119 K CA 1.358 57.638 56.287 -0.012 0.000 0.930 119 K CB -0.350 32.144 32.500 -0.009 0.000 0.716 119 K HN 0.341 nan 8.250 nan 0.000 0.444 120 A N 1.149 123.964 122.820 -0.009 0.000 1.969 120 A HA -0.048 4.272 4.320 0.000 0.000 0.218 120 A C 2.124 179.705 177.584 -0.006 0.000 1.169 120 A CA 1.653 53.686 52.037 -0.006 0.000 0.635 120 A CB -0.381 18.616 19.000 -0.005 0.000 0.810 120 A HN 0.318 nan 8.150 nan 0.000 0.445 121 A N -1.765 121.051 122.820 -0.007 0.000 2.278 121 A HA 0.433 4.753 4.320 0.000 0.000 0.212 121 A C 1.669 179.249 177.584 -0.006 0.000 1.213 121 A CA 1.058 53.091 52.037 -0.006 0.000 0.840 121 A CB -0.949 18.047 19.000 -0.007 0.000 0.866 121 A HN 1.824 nan 8.150 nan 0.000 0.489 122 G N -0.719 108.077 108.800 -0.007 0.000 2.143 122 G HA2 -0.259 3.702 3.960 0.000 0.000 0.249 122 G HA3 -0.259 3.702 3.960 0.000 0.000 0.249 122 G C 0.387 175.283 174.900 -0.006 0.000 0.981 122 G CA 0.499 45.596 45.100 -0.006 0.000 0.665 122 G HN 0.648 nan 8.290 nan 0.000 0.528 123 R N -0.071 120.424 120.500 -0.009 0.000 2.606 123 R HA 0.796 5.136 4.340 0.000 0.000 0.249 123 R C 0.674 176.969 176.300 -0.009 0.000 1.127 123 R CA 0.125 56.219 56.100 -0.010 0.000 1.133 123 R CB 1.220 31.512 30.300 -0.014 0.000 1.243 123 R HN 0.539 nan 8.270 nan 0.000 0.558 124 S N -1.573 114.123 115.700 -0.007 0.000 2.732 124 S HA 0.085 4.555 4.470 0.000 0.000 0.293 124 S C 0.610 175.213 174.600 0.005 0.000 1.159 124 S CA -0.877 57.324 58.200 0.002 0.000 0.847 124 S CB 1.720 64.923 63.200 0.006 0.000 1.169 124 S HN 0.731 nan 8.310 nan 0.000 0.501 125 Q N 1.019 120.840 119.800 0.035 0.000 2.170 125 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 125 Q C 1.856 177.894 176.000 0.062 0.000 0.976 125 Q CA 1.954 57.799 55.803 0.070 0.000 0.858 125 Q CB -0.391 28.448 28.738 0.167 0.000 0.907 125 Q HN 0.787 nan 8.270 nan 0.000 0.433 126 K N -0.069 120.359 120.400 0.046 0.000 2.360 126 K HA -0.081 4.239 4.320 0.000 0.000 0.201 126 K C -0.007 176.605 176.600 0.020 0.000 1.046 126 K CA 0.991 57.301 56.287 0.038 0.000 0.945 126 K CB 0.039 32.554 32.500 0.025 0.000 0.750 126 K HN 0.139 nan 8.250 nan 0.000 0.464 130 L N 1.711 122.917 121.223 -0.028 0.000 2.416 130 L HA 0.613 4.953 4.340 0.000 0.000 0.272 130 L C 0.377 177.357 176.870 0.182 0.000 1.161 130 L CA 1.284 56.140 54.840 0.027 0.000 0.845 130 L CB 0.981 43.018 42.059 -0.038 0.000 1.119 130 L HN 0.580 nan 8.230 nan 0.000 0.464 131 G N 5.123 114.043 108.800 0.201 0.000 2.660 131 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 131 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 131 G C -1.877 173.090 174.900 0.111 0.000 1.369 131 G CA -0.766 44.470 45.100 0.227 0.000 0.912 131 G HN 0.638 nan 8.290 nan 0.000 0.479 132 L N 0.522 121.755 121.223 0.016 0.000 2.362 132 L HA 0.651 4.991 4.340 0.000 0.000 0.271 132 L C -1.111 175.715 176.870 -0.075 0.000 1.002 132 L CA -1.064 53.747 54.840 -0.048 0.000 0.818 132 L CB 2.241 44.237 42.059 -0.105 0.000 1.298 132 L HN 0.383 nan 8.230 nan 0.000 0.420 133 L N 4.351 125.536 121.223 -0.064 0.000 2.343 133 L HA 0.618 4.958 4.340 0.000 0.000 0.278 133 L C -1.051 175.779 176.870 -0.066 0.000 0.996 133 L CA -0.045 54.756 54.840 -0.066 0.000 0.831 133 L CB 1.402 43.430 42.059 -0.052 0.000 1.232 133 L HN 0.415 nan 8.230 nan 0.000 0.413 134 I N 4.775 125.301 120.570 -0.073 0.000 2.410 134 I HA 0.477 4.648 4.170 0.000 0.000 0.286 134 I C 0.096 176.187 176.117 -0.044 0.000 1.009 134 I CA -0.267 60.993 61.300 -0.068 0.000 1.111 134 I CB 1.945 39.886 38.000 -0.099 0.000 1.262 134 I HN 0.722 nan 8.210 nan 0.000 0.443 135 T N 0.972 115.524 114.554 -0.004 0.000 2.942 135 T HA 0.607 4.957 4.350 0.000 0.000 0.289 135 T C 0.641 175.368 174.700 0.046 0.000 1.044 135 T CA -0.600 61.505 62.100 0.008 0.000 1.023 135 T CB 1.962 70.830 68.868 0.000 0.000 1.123 135 T HN 0.610 nan 8.240 nan 0.000 0.512 136 G N -0.077 108.746 108.800 0.038 0.000 3.575 136 G HA2 0.294 4.254 3.960 0.000 0.000 0.273 136 G HA3 0.294 4.254 3.960 0.000 0.000 0.273 136 G C 0.225 175.212 174.900 0.145 0.000 1.053 136 G CA -0.069 45.068 45.100 0.060 0.000 0.803 136 G HN 0.886 nan 8.290 nan 0.000 0.528 137 D N -0.973 119.505 120.400 0.131 0.000 2.740 137 D HA 0.019 4.659 4.640 0.000 0.000 0.305 137 D C 1.000 177.312 176.300 0.019 0.000 1.583 137 D CA -0.363 53.738 54.000 0.168 0.000 0.790 137 D CB -0.299 40.554 40.800 0.089 0.000 1.187 137 D HN 0.078 nan 8.370 nan 0.000 0.447 138 E N 1.328 121.490 120.200 -0.064 0.000 2.118 138 E HA -0.203 4.147 4.350 0.000 0.000 0.195 138 E C 0.996 177.474 176.600 -0.204 0.000 0.992 138 E CA 1.023 57.281 56.400 -0.238 0.000 0.804 138 E CB 0.274 29.575 29.700 -0.665 0.000 0.741 138 E HN 0.333 nan 8.360 nan 0.000 0.458 139 E N 0.168 120.296 120.200 -0.119 0.000 2.347 139 E HA -0.110 4.241 4.350 0.000 0.000 0.196 139 E C 1.876 178.426 176.600 -0.084 0.000 1.008 139 E CA 0.755 57.130 56.400 -0.042 0.000 0.852 139 E CB -0.022 29.743 29.700 0.108 0.000 0.783 139 E HN 0.552 nan 8.360 nan 0.000 0.505 140 I N -4.524 115.951 120.570 -0.159 0.000 3.927 140 I HA 0.480 4.650 4.170 0.000 0.000 0.332 140 I C 0.982 177.029 176.117 -0.116 0.000 1.485 140 I CA 0.224 61.400 61.300 -0.205 0.000 1.131 140 I CB 0.641 38.388 38.000 -0.421 0.000 1.092 140 I HN -0.006 nan 8.210 nan 0.000 0.410 141 G N 0.707 109.469 108.800 -0.062 0.000 2.179 141 G HA2 0.022 3.982 3.960 0.000 0.000 0.220 141 G HA3 0.022 3.982 3.960 0.000 0.000 0.220 141 G C 0.766 175.738 174.900 0.119 0.000 0.990 141 G CA -0.205 44.900 45.100 0.007 0.000 0.646 141 G HN 1.523 nan 8.290 nan 0.000 0.517 145 G N 0.326 109.034 108.800 -0.153 0.000 2.694 145 G HA2 0.529 4.489 3.960 0.000 0.000 0.212 145 G HA3 0.529 4.489 3.960 0.000 0.000 0.212 145 G C 1.240 176.023 174.900 -0.195 0.000 2.030 145 G CA 0.478 45.506 45.100 -0.120 0.000 0.731 145 G HN 0.151 nan 8.290 nan 0.000 0.795 146 A N 0.740 123.436 122.820 -0.207 0.000 1.917 146 A HA 0.134 4.454 4.320 0.000 0.000 0.219 146 A C 2.710 180.008 177.584 -0.477 0.000 1.182 146 A CA 2.856 54.741 52.037 -0.253 0.000 0.633 146 A CB -0.998 17.926 19.000 -0.126 0.000 0.819 146 A HN 1.177 nan 8.150 nan 0.000 0.448 147 A N -0.751 121.563 122.820 -0.842 0.000 1.978 147 A HA -0.153 4.167 4.320 0.000 0.000 0.220 147 A C 2.038 179.358 177.584 -0.439 0.000 1.170 147 A CA 1.872 53.358 52.037 -0.918 0.000 0.636 147 A CB -0.245 18.204 19.000 -0.919 0.000 0.810 147 A HN 0.393 nan 8.150 nan 0.000 0.448 148 K N -0.686 119.495 120.400 -0.366 0.000 2.262 148 K HA 0.260 4.580 4.320 0.000 0.000 0.200 148 K C 2.042 178.541 176.600 -0.169 0.000 1.049 148 K CA 1.086 57.208 56.287 -0.276 0.000 0.979 148 K CB -0.482 31.802 32.500 -0.359 0.000 0.773 148 K HN 0.420 nan 8.250 nan 0.000 0.474 149 A N 1.159 123.884 122.820 -0.157 0.000 1.911 149 A HA 0.076 4.396 4.320 0.000 0.000 0.212 149 A C 2.235 179.770 177.584 -0.082 0.000 1.189 149 A CA 0.448 52.425 52.037 -0.099 0.000 0.639 149 A CB -0.454 18.493 19.000 -0.089 0.000 0.839 149 A HN 0.097 nan 8.150 nan 0.000 0.449 150 L N -0.167 120.996 121.223 -0.099 0.000 2.079 150 L HA -0.111 4.229 4.340 0.000 0.000 0.210 150 L C -0.700 176.147 176.870 -0.038 0.000 1.081 150 L CA 1.283 56.088 54.840 -0.058 0.000 0.752 150 L CB -1.217 40.816 42.059 -0.043 0.000 0.896 150 L HN 0.246 nan 8.230 nan 0.000 0.433 151 P HA -0.147 nan 4.420 nan 0.000 0.223 151 P C 1.464 178.753 177.300 -0.018 0.000 1.144 151 P CA 1.252 64.336 63.100 -0.027 0.000 0.783 151 P CB 0.022 31.700 31.700 -0.037 0.000 0.771 152 L N -2.031 119.178 121.223 -0.024 0.000 2.558 152 L HA 0.161 4.501 4.340 0.000 0.000 0.225 152 L C 0.899 177.766 176.870 -0.006 0.000 1.128 152 L CA 0.208 55.040 54.840 -0.013 0.000 0.868 152 L CB -0.187 41.862 42.059 -0.017 0.000 1.006 152 L HN -0.098 nan 8.230 nan 0.000 0.454 153 I N 0.311 120.877 120.570 -0.007 0.000 2.410 153 I HA 0.255 4.425 4.170 0.000 0.000 0.286 153 I C 0.109 176.229 176.117 0.005 0.000 1.009 153 I CA -0.453 60.846 61.300 -0.001 0.000 1.111 153 I CB 1.866 39.861 38.000 -0.008 0.000 1.262 153 I HN 0.007 nan 8.210 nan 0.000 0.443 154 R N 5.796 126.303 120.500 0.012 0.000 2.220 154 R HA 0.687 5.027 4.340 0.000 0.000 0.340 154 R C -0.789 175.520 176.300 0.015 0.000 1.076 154 R CA -0.123 55.987 56.100 0.017 0.000 0.920 154 R CB 0.665 30.978 30.300 0.021 0.000 1.062 154 R HN 0.772 nan 8.270 nan 0.000 0.469 155 A N 3.562 126.389 122.820 0.011 0.000 2.365 155 A HA 0.283 4.603 4.320 0.000 0.000 0.318 155 A C -0.130 177.454 177.584 -0.000 0.000 1.091 155 A CA -0.859 51.179 52.037 0.000 0.000 0.763 155 A CB 1.383 20.375 19.000 -0.013 0.000 1.248 155 A HN 0.830 nan 8.150 nan 0.000 0.442 156 D N -0.414 119.968 120.400 -0.029 0.000 2.194 156 D HA 0.038 4.678 4.640 0.000 0.000 0.204 156 D C -0.661 175.576 176.300 -0.104 0.000 0.964 156 D CA 2.100 56.063 54.000 -0.063 0.000 0.846 156 D CB 0.164 40.885 40.800 -0.131 0.000 0.962 156 D HN 0.492 nan 8.370 nan 0.000 0.490 157 Y N -0.299 119.823 120.300 -0.296 0.000 2.521 157 Y HA 0.291 4.841 4.550 0.000 0.000 0.328 157 Y C -1.736 174.088 175.900 -0.127 0.000 1.151 157 Y CA -0.917 57.025 58.100 -0.262 0.000 1.054 157 Y CB 1.317 39.453 38.460 -0.540 0.000 1.338 157 Y HN -0.394 nan 8.280 nan 0.000 0.453 158 V N 5.716 125.312 119.914 -0.529 0.000 2.540 158 V HA 0.613 4.733 4.120 0.000 0.000 0.302 158 V C -1.045 174.761 176.094 -0.480 0.000 1.035 158 V CA -0.946 61.139 62.300 -0.358 0.000 0.873 158 V CB 1.652 33.360 31.823 -0.191 0.000 0.992 158 V HN 0.556 nan 8.190 nan 0.000 0.428 159 V N 3.868 123.639 119.914 -0.238 0.000 2.350 159 V HA 0.607 4.727 4.120 0.000 0.000 0.285 159 V C 0.550 176.618 176.094 -0.045 0.000 1.014 159 V CA -0.593 61.640 62.300 -0.111 0.000 0.831 159 V CB 1.612 33.468 31.823 0.056 0.000 1.000 159 V HN 0.989 nan 8.190 nan 0.000 0.433 160 A N 6.282 129.071 122.820 -0.051 0.000 2.437 160 A HA 0.526 4.846 4.320 0.000 0.000 0.303 160 A C 0.105 177.701 177.584 0.020 0.000 1.324 160 A CA -0.168 51.848 52.037 -0.036 0.000 0.983 160 A CB -0.230 18.716 19.000 -0.089 0.000 1.142 160 A HN 0.868 nan 8.150 nan 0.000 0.541 161 L N 2.888 124.114 121.223 0.004 0.000 2.423 161 L HA 0.194 4.534 4.340 0.000 0.000 0.249 161 L C 0.190 177.047 176.870 -0.023 0.000 1.276 161 L CA 0.179 55.019 54.840 -0.000 0.000 1.199 161 L CB -0.168 41.844 42.059 -0.078 0.000 1.407 161 L HN 0.801 nan 8.230 nan 0.000 0.410 162 D N 0.718 121.148 120.400 0.051 0.000 2.881 162 D HA 0.333 4.973 4.640 0.000 0.000 0.325 162 D C -0.032 176.326 176.300 0.096 0.000 1.621 162 D CA 0.063 54.113 54.000 0.084 0.000 0.785 162 D CB 0.708 41.589 40.800 0.135 0.000 1.233 162 D HN 0.394 nan 8.370 nan 0.000 0.447 163 G N -1.446 107.410 108.800 0.093 0.000 2.430 163 G HA2 0.569 4.529 3.960 0.000 0.000 0.300 163 G HA3 0.569 4.529 3.960 0.000 0.000 0.300 163 G C 0.409 175.366 174.900 0.094 0.000 1.330 163 G CA 0.092 45.244 45.100 0.088 0.000 0.813 163 G HN 0.685 nan 8.290 nan 0.000 0.487 164 G N 0.127 108.986 108.800 0.097 0.000 2.578 164 G HA2 0.303 4.263 3.960 0.000 0.000 0.275 164 G HA3 0.303 4.263 3.960 0.000 0.000 0.275 164 G C -0.047 174.874 174.900 0.034 0.000 1.271 164 G CA 1.243 46.412 45.100 0.115 0.000 0.941 164 G HN 2.659 nan 8.290 nan 0.000 0.564 165 N N -2.321 116.414 118.700 0.058 0.000 3.116 165 N HA 0.565 5.305 4.740 0.000 0.000 0.244 165 N C -2.476 173.050 175.510 0.026 0.000 1.485 165 N CA -0.832 52.181 53.050 -0.061 0.000 0.884 165 N CB 0.855 39.298 38.487 -0.073 0.000 1.415 165 N HN 0.232 nan 8.380 nan 0.000 0.524 166 P HA -0.109 nan 4.420 nan 0.000 0.221 166 P C 0.383 177.900 177.300 0.362 0.000 1.145 166 P CA 1.519 64.676 63.100 0.095 0.000 0.795 166 P CB 0.174 31.863 31.700 -0.018 0.000 0.775 167 Q N -1.777 118.158 119.800 0.225 0.000 2.356 167 Q HA 0.093 4.433 4.340 0.000 0.000 0.205 167 Q C 0.264 176.366 176.000 0.170 0.000 0.901 167 Q CA 0.403 56.312 55.803 0.177 0.000 0.938 167 Q CB 0.420 29.213 28.738 0.091 0.000 1.081 167 Q HN 0.307 nan 8.270 nan 0.000 0.517 168 Q N 1.097 121.046 119.800 0.248 0.000 2.397 168 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 168 Q C -1.219 174.938 176.000 0.262 0.000 1.002 168 Q CA -0.258 55.648 55.803 0.172 0.000 0.716 168 Q CB 2.449 31.255 28.738 0.114 0.000 1.258 168 Q HN -0.017 nan 8.270 nan 0.000 0.477 169 V N 4.222 124.171 119.914 0.058 0.000 2.455 169 V HA 0.182 4.303 4.120 0.000 0.000 0.273 169 V C 0.468 176.600 176.094 0.063 0.000 1.045 169 V CA -0.311 61.970 62.300 -0.031 0.000 0.976 169 V CB 0.727 32.364 31.823 -0.310 0.000 0.993 169 V HN 0.550 nan 8.190 nan 0.000 0.475 170 I N 5.854 126.514 120.570 0.151 0.000 2.396 170 I HA 0.182 4.352 4.170 0.000 0.000 0.289 170 I C 1.329 177.566 176.117 0.201 0.000 1.056 170 I CA 0.346 61.734 61.300 0.147 0.000 1.365 170 I CB 1.012 39.117 38.000 0.174 0.000 1.407 170 I HN 0.794 nan 8.210 nan 0.000 0.509 171 T N 2.279 116.898 114.554 0.107 0.000 3.044 171 T HA 0.236 4.586 4.350 0.000 0.000 0.260 171 T C 0.413 175.049 174.700 -0.106 0.000 1.019 171 T CA -0.331 61.791 62.100 0.036 0.000 0.921 171 T CB 0.314 69.156 68.868 -0.043 0.000 1.053 171 T HN 0.540 nan 8.240 nan 0.000 0.533 172 K N 0.650 121.080 120.400 0.050 0.000 2.550 172 K HA 0.491 4.811 4.320 0.000 0.000 0.252 172 K C -1.947 174.815 176.600 0.270 0.000 0.943 172 K CA -0.440 55.888 56.287 0.069 0.000 0.806 172 K CB 2.071 34.575 32.500 0.006 0.000 1.289 172 K HN 0.178 nan 8.250 nan 0.000 0.435 173 E N 2.616 123.037 120.200 0.369 0.000 2.314 173 E HA 0.273 4.623 4.350 0.000 0.000 0.272 173 E C -1.224 175.552 176.600 0.294 0.000 0.884 173 E CA -1.126 55.492 56.400 0.363 0.000 0.753 173 E CB 2.276 32.153 29.700 0.294 0.000 1.213 173 E HN 0.366 nan 8.360 nan 0.000 0.432 174 K N 0.746 121.280 120.400 0.223 0.000 2.380 174 K HA 0.200 4.520 4.320 0.000 0.000 0.267 174 K C 0.416 177.051 176.600 0.057 0.000 0.990 174 K CA 0.028 56.340 56.287 0.042 0.000 0.946 174 K CB 0.530 32.971 32.500 -0.098 0.000 0.937 174 K HN 0.578 nan 8.250 nan 0.000 0.491 175 G N 1.495 110.310 108.800 0.025 0.000 2.535 175 G HA2 0.593 4.553 3.960 0.000 0.000 0.303 175 G HA3 0.593 4.553 3.960 0.000 0.000 0.303 175 G C -0.570 174.341 174.900 0.017 0.000 1.237 175 G CA -0.737 44.377 45.100 0.024 0.000 0.986 175 G HN 0.500 nan 8.290 nan 0.000 0.494 176 I N -0.375 120.205 120.570 0.018 0.000 2.619 176 I HA 0.390 4.560 4.170 0.000 0.000 0.292 176 I C -0.931 175.206 176.117 0.033 0.000 1.100 176 I CA -0.517 60.798 61.300 0.025 0.000 1.043 176 I CB 2.530 40.540 38.000 0.016 0.000 1.239 176 I HN 0.181 nan 8.210 nan 0.000 0.420 177 I N 4.391 124.991 120.570 0.050 0.000 2.439 177 I HA 0.321 4.491 4.170 0.000 0.000 0.285 177 I C -1.250 174.909 176.117 0.071 0.000 1.021 177 I CA -0.589 60.746 61.300 0.058 0.000 1.091 177 I CB 1.741 39.782 38.000 0.069 0.000 1.242 177 I HN 0.388 nan 8.210 nan 0.000 0.439 178 D N 7.631 128.075 120.400 0.074 0.000 2.233 178 D HA 0.558 5.198 4.640 0.000 0.000 0.240 178 D C -0.320 176.048 176.300 0.113 0.000 1.074 178 D CA -0.043 54.018 54.000 0.103 0.000 0.838 178 D CB 2.142 43.002 40.800 0.100 0.000 1.124 178 D HN 0.474 nan 8.370 nan 0.000 0.475 179 I N -1.770 118.882 120.570 0.137 0.000 2.846 179 I HA 0.578 4.748 4.170 0.000 0.000 0.307 179 I C -0.696 175.464 176.117 0.072 0.000 1.053 179 I CA -0.995 60.363 61.300 0.097 0.000 1.050 179 I CB 2.610 40.651 38.000 0.070 0.000 1.239 179 I HN -0.055 nan 8.210 nan 0.000 0.439 180 K N 4.040 124.397 120.400 -0.072 0.000 2.376 180 K HA 0.546 4.866 4.320 0.000 0.000 0.257 180 K C -1.862 174.604 176.600 -0.223 0.000 0.939 180 K CA -0.734 55.336 56.287 -0.362 0.000 0.809 180 K CB 2.063 34.235 32.500 -0.548 0.000 1.121 180 K HN 0.707 nan 8.250 nan 0.000 0.425 181 L N 3.438 124.554 121.223 -0.178 0.000 2.295 181 L HA 0.472 4.812 4.340 0.000 0.000 0.285 181 L C -1.157 175.607 176.870 -0.177 0.000 1.035 181 L CA 0.356 55.139 54.840 -0.093 0.000 0.806 181 L CB 1.814 43.911 42.059 0.064 0.000 1.214 181 L HN 0.623 nan 8.230 nan 0.000 0.426 182 T N 4.279 118.752 114.554 -0.136 0.000 2.809 182 T HA 0.468 4.818 4.350 0.000 0.000 0.284 182 T C -0.821 173.838 174.700 -0.068 0.000 0.992 182 T CA -0.309 61.714 62.100 -0.127 0.000 0.957 182 T CB 0.568 69.364 68.868 -0.119 0.000 0.942 182 T HN 0.637 nan 8.240 nan 0.000 0.439 183 C N 3.036 122.305 119.300 -0.053 0.000 2.382 183 C HA 0.759 5.219 4.460 0.000 0.000 0.327 183 C C 0.576 175.553 174.990 -0.022 0.000 1.250 183 C CA -0.710 58.293 59.018 -0.026 0.000 1.707 183 C CB 1.002 28.737 27.740 -0.008 0.000 2.272 183 C HN 0.864 nan 8.230 nan 0.000 0.506 184 T N 2.351 116.896 114.554 -0.015 0.000 2.791 184 T HA 0.619 4.970 4.350 0.000 0.000 0.288 184 T C 0.542 175.238 174.700 -0.006 0.000 0.999 184 T CA -0.098 61.995 62.100 -0.012 0.000 0.952 184 T CB 1.604 70.464 68.868 -0.013 0.000 0.938 184 T HN 0.947 nan 8.240 nan 0.000 0.444 185 G N 1.855 110.652 108.800 -0.005 0.000 3.099 185 G HA2 0.672 4.632 3.960 0.000 0.000 0.151 185 G HA3 0.672 4.632 3.960 0.000 0.000 0.151 185 G C -0.901 173.997 174.900 -0.005 0.000 1.265 185 G CA -0.545 44.554 45.100 -0.002 0.000 0.981 185 G HN 0.625 nan 8.290 nan 0.000 0.601 186 K N -0.294 120.102 120.400 -0.006 0.000 2.565 186 K HA 0.589 4.909 4.320 0.000 0.000 0.249 186 K C -0.418 176.171 176.600 -0.020 0.000 0.958 186 K CA -0.669 55.611 56.287 -0.011 0.000 0.806 186 K CB 1.753 34.248 32.500 -0.007 0.000 1.194 186 K HN 0.632 nan 8.250 nan 0.000 0.434 187 A N 2.546 125.351 122.820 -0.024 0.000 2.425 187 A HA 0.650 4.970 4.320 0.000 0.000 0.242 187 A C -0.423 177.135 177.584 -0.044 0.000 1.077 187 A CA 0.353 52.370 52.037 -0.034 0.000 0.781 187 A CB 0.432 19.413 19.000 -0.032 0.000 1.020 187 A HN 0.913 nan 8.150 nan 0.000 0.494 188 A N 0.436 123.222 122.820 -0.057 0.000 2.586 188 A HA 0.569 4.889 4.320 0.000 0.000 0.290 188 A C -0.702 176.846 177.584 -0.059 0.000 1.086 188 A CA -0.633 51.362 52.037 -0.069 0.000 0.665 188 A CB 0.382 19.312 19.000 -0.117 0.000 1.279 188 A HN 1.030 nan 8.150 nan 0.000 0.423 189 H N 0.321 119.305 119.070 -0.143 0.000 2.764 189 H HA 0.255 4.811 4.556 0.000 0.000 0.341 189 H C 1.568 176.807 175.328 -0.149 0.000 1.072 189 H CA 1.363 57.334 56.048 -0.128 0.000 1.444 189 H CB 1.476 31.159 29.762 -0.131 0.000 1.458 189 H HN 0.831 nan 8.280 nan 0.000 0.572 190 G N 2.977 111.778 108.800 0.002 0.000 2.498 190 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 190 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 190 G C 1.487 176.455 174.900 0.112 0.000 1.119 190 G CA 0.539 45.662 45.100 0.037 0.000 0.766 190 G HN 0.681 nan 8.290 nan 0.000 0.552 191 A N 0.104 123.096 122.820 0.287 0.000 2.067 191 A HA 0.224 4.544 4.320 0.000 0.000 0.217 191 A C 1.770 179.265 177.584 -0.148 0.000 1.156 191 A CA 0.401 52.469 52.037 0.052 0.000 0.683 191 A CB 0.083 19.003 19.000 -0.134 0.000 0.808 191 A HN 0.303 nan 8.150 nan 0.000 0.455 192 R N -0.580 119.699 120.500 -0.369 0.000 2.701 192 R HA 0.175 4.515 4.340 0.000 0.000 0.281 192 R C -2.235 173.432 176.300 -1.055 0.000 1.367 192 R CA -1.135 54.273 56.100 -1.153 0.000 1.510 192 R CB 0.824 30.531 30.300 -0.988 0.000 1.306 192 R HN 0.264 nan 8.270 nan 0.000 0.682 193 P HA -0.125 nan 4.420 nan 0.000 0.233 193 P C 0.095 177.317 177.300 -0.130 0.000 1.167 193 P CA 0.489 63.461 63.100 -0.212 0.000 0.770 193 P CB 0.067 31.757 31.700 -0.016 0.000 0.837 197 V N 1.579 121.492 119.914 -0.001 0.000 2.447 197 V HA 0.396 4.516 4.120 0.000 0.000 0.292 197 V C -0.320 175.779 176.094 0.008 0.000 1.021 197 V CA -1.213 61.095 62.300 0.013 0.000 0.850 197 V CB 1.482 33.313 31.823 0.014 0.000 1.005 197 V HN 0.708 nan 8.190 nan 0.000 0.426 198 N N 3.373 122.082 118.700 0.015 0.000 2.431 198 N HA 0.173 4.913 4.740 0.000 0.000 0.265 198 N C 1.041 176.560 175.510 0.014 0.000 1.184 198 N CA 0.532 53.589 53.050 0.012 0.000 0.943 198 N CB 2.041 40.540 38.487 0.019 0.000 1.080 198 N HN 0.797 nan 8.380 nan 0.000 0.477 199 A N 3.806 126.630 122.820 0.008 0.000 2.066 199 A HA -0.048 4.272 4.320 0.000 0.000 0.218 199 A C 2.015 179.607 177.584 0.014 0.000 1.157 199 A CA 0.813 52.855 52.037 0.007 0.000 0.670 199 A CB -0.105 18.893 19.000 -0.002 0.000 0.804 199 A HN 0.551 nan 8.150 nan 0.000 0.453 200 V N 0.477 120.402 119.914 0.017 0.000 2.358 200 V HA -0.241 3.879 4.120 0.000 0.000 0.246 200 V C 2.048 178.166 176.094 0.041 0.000 1.047 200 V CA 2.312 64.627 62.300 0.026 0.000 1.035 200 V CB -0.899 30.939 31.823 0.025 0.000 0.658 200 V HN 0.518 nan 8.190 nan 0.000 0.452 201 D N 0.329 120.752 120.400 0.039 0.000 2.149 201 D HA -0.148 4.492 4.640 0.000 0.000 0.198 201 D C 2.109 178.438 176.300 0.049 0.000 0.990 201 D CA 1.143 55.171 54.000 0.046 0.000 0.839 201 D CB -0.248 40.576 40.800 0.040 0.000 0.948 201 D HN 0.321 nan 8.370 nan 0.000 0.460 202 L N -0.097 121.150 121.223 0.039 0.000 2.046 202 L HA -0.070 4.270 4.340 0.000 0.000 0.208 202 L C 1.255 178.156 176.870 0.052 0.000 1.077 202 L CA 0.021 54.884 54.840 0.037 0.000 0.747 202 L CB -0.469 41.604 42.059 0.023 0.000 0.896 202 L HN 0.161 nan 8.230 nan 0.000 0.432 206 D N 0.576 121.029 120.400 0.089 0.000 2.144 206 D HA -0.113 4.527 4.640 0.000 0.000 0.200 206 D C 1.534 177.905 176.300 0.119 0.000 0.978 206 D CA 0.924 54.967 54.000 0.073 0.000 0.833 206 D CB -0.042 40.786 40.800 0.048 0.000 0.961 206 D HN 0.112 nan 8.370 nan 0.000 0.470 207 Y N 1.974 122.294 120.300 0.032 0.000 2.181 207 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 207 Y C 2.240 178.157 175.900 0.028 0.000 1.146 207 Y CA 1.361 59.493 58.100 0.054 0.000 1.164 207 Y CB -0.729 37.829 38.460 0.164 0.000 0.982 207 Y HN -0.105 nan 8.280 nan 0.000 0.515 208 T N 0.898 115.467 114.554 0.025 0.000 2.684 208 T HA -0.200 4.151 4.350 0.000 0.000 0.267 208 T C 1.989 176.675 174.700 -0.024 0.000 1.036 208 T CA 2.008 64.065 62.100 -0.071 0.000 1.148 208 T CB -0.186 68.660 68.868 -0.037 0.000 0.863 208 T HN 0.327 nan 8.240 nan 0.000 0.436 209 R N 0.350 120.857 120.500 0.012 0.000 2.073 209 R HA -0.004 4.336 4.340 0.000 0.000 0.234 209 R C 2.422 178.735 176.300 0.022 0.000 1.134 209 R CA 1.068 57.174 56.100 0.010 0.000 0.952 209 R CB -0.660 29.645 30.300 0.009 0.000 0.850 209 R HN 0.224 nan 8.270 nan 0.000 0.433 210 L N 1.760 123.001 121.223 0.031 0.000 2.079 210 L HA -0.172 4.168 4.340 0.000 0.000 0.210 210 L C 1.654 178.631 176.870 0.177 0.000 1.081 210 L CA 1.840 56.714 54.840 0.055 0.000 0.752 210 L CB -0.225 41.781 42.059 -0.087 0.000 0.896 210 L HN -0.004 nan 8.230 nan 0.000 0.433 211 K N -0.918 119.544 120.400 0.104 0.000 2.211 211 K HA -0.158 4.162 4.320 0.000 0.000 0.204 211 K C 1.911 178.591 176.600 0.134 0.000 1.047 211 K CA 1.658 58.017 56.287 0.120 0.000 0.935 211 K CB -0.458 32.011 32.500 -0.051 0.000 0.728 211 K HN 0.673 nan 8.250 nan 0.000 0.452 212 T N -0.508 114.084 114.554 0.062 0.000 2.929 212 T HA -0.078 4.273 4.350 0.000 0.000 0.271 212 T C 1.617 176.307 174.700 -0.016 0.000 1.085 212 T CA 0.804 62.913 62.100 0.015 0.000 1.125 212 T CB -0.219 68.644 68.868 -0.008 0.000 0.874 212 T HN 0.130 nan 8.240 nan 0.000 0.494 213 L N -0.982 120.232 121.223 -0.016 0.000 2.591 213 L HA 0.360 4.700 4.340 0.000 0.000 0.228 213 L C 0.260 176.785 176.870 -0.575 0.000 1.133 213 L CA 0.201 54.889 54.840 -0.253 0.000 0.880 213 L CB -0.147 41.721 42.059 -0.319 0.000 1.033 213 L HN 0.210 nan 8.230 nan 0.000 0.450 214 F N -0.943 118.989 119.950 -0.031 0.000 2.688 214 F HA 0.367 4.894 4.527 0.000 0.000 0.376 214 F C 1.206 176.970 175.800 -0.059 0.000 1.428 214 F CA -0.315 57.672 58.000 -0.023 0.000 1.156 214 F CB 0.333 39.341 39.000 0.014 0.000 1.141 214 F HN -0.118 nan 8.300 nan 0.000 0.521 215 A N -0.984 121.824 122.820 -0.021 0.000 2.095 215 A HA 0.042 4.362 4.320 0.000 0.000 0.212 215 A C 1.055 178.570 177.584 -0.115 0.000 1.162 215 A CA 0.079 52.089 52.037 -0.045 0.000 0.753 215 A CB -0.135 18.836 19.000 -0.049 0.000 0.840 215 A HN 0.395 nan 8.150 nan 0.000 0.468 216 E N 1.052 121.141 120.200 -0.185 0.000 2.413 216 E HA 0.199 4.549 4.350 0.000 0.000 0.263 216 E C -0.442 175.821 176.600 -0.562 0.000 1.015 216 E CA 0.085 56.318 56.400 -0.279 0.000 0.916 216 E CB 0.285 29.847 29.700 -0.231 0.000 0.947 216 E HN 0.662 nan 8.360 nan 0.000 0.440 217 E N 2.841 122.838 120.200 -0.338 0.000 2.383 217 E HA 0.487 4.837 4.350 0.000 0.000 0.275 217 E C -1.290 175.304 176.600 -0.010 0.000 0.918 217 E CA -1.101 55.154 56.400 -0.242 0.000 0.764 217 E CB 1.474 31.128 29.700 -0.077 0.000 1.252 217 E HN 0.550 nan 8.360 nan 0.000 0.449 218 N N -1.204 117.560 118.700 0.107 0.000 3.046 218 N HA 0.056 4.796 4.740 0.000 0.000 0.243 218 N C -0.052 175.411 175.510 -0.079 0.000 1.452 218 N CA -0.535 52.550 53.050 0.059 0.000 0.882 218 N CB 1.295 39.870 38.487 0.146 0.000 1.425 218 N HN 0.316 nan 8.380 nan 0.000 0.517 219 E N -0.697 119.477 120.200 -0.045 0.000 2.110 219 E HA -0.143 4.207 4.350 0.000 0.000 0.193 219 E C 0.102 176.664 176.600 -0.064 0.000 0.988 219 E CA 1.909 58.265 56.400 -0.074 0.000 0.804 219 E CB -0.605 29.102 29.700 0.011 0.000 0.745 219 E HN 0.599 nan 8.360 nan 0.000 0.458 220 D N -0.625 119.816 120.400 0.068 0.000 2.340 220 D HA 0.010 4.650 4.640 0.000 0.000 0.220 220 D C 0.091 176.649 176.300 0.430 0.000 1.039 220 D CA 0.409 54.556 54.000 0.245 0.000 0.866 220 D CB -0.295 40.636 40.800 0.218 0.000 0.913 220 D HN 0.504 nan 8.370 nan 0.000 0.523 221 H N -1.527 117.682 119.070 0.231 0.000 2.776 221 H HA -0.208 4.348 4.556 0.000 0.000 0.300 221 H C -0.114 175.119 175.328 -0.159 0.000 1.161 221 H CA 0.589 56.627 56.048 -0.016 0.000 1.147 221 H CB -1.889 27.823 29.762 -0.083 0.000 1.366 221 H HN 0.489 nan 8.280 nan 0.000 0.397 222 W N 2.700 123.993 121.300 -0.012 0.000 2.228 222 W HA 0.297 4.957 4.660 0.000 0.000 0.364 222 W C -0.189 176.368 176.519 0.064 0.000 0.917 222 W CA 0.093 57.460 57.345 0.037 0.000 1.513 222 W CB -0.079 29.427 29.460 0.078 0.000 1.494 222 W HN 0.504 nan 8.180 nan 0.000 0.346 223 H N 0.717 119.677 119.070 -0.182 0.000 2.969 223 H HA 0.332 4.888 4.556 0.000 0.000 0.304 223 H C -0.817 174.449 175.328 -0.103 0.000 1.400 223 H CA -1.350 54.639 56.048 -0.098 0.000 1.182 223 H CB 0.326 30.108 29.762 0.033 0.000 1.865 223 H HN 0.268 nan 8.280 nan 0.000 0.512 224 R N 0.584 121.186 120.500 0.170 0.000 2.694 224 R HA 0.517 4.857 4.340 0.000 0.000 0.268 224 R C -0.720 175.866 176.300 0.478 0.000 1.061 224 R CA 0.311 56.542 56.100 0.217 0.000 1.133 224 R CB 0.325 30.730 30.300 0.174 0.000 1.020 224 R HN 0.891 nan 8.270 nan 0.000 0.475 225 T N -1.838 112.945 114.554 0.382 0.000 2.883 225 T HA 0.539 4.889 4.350 0.000 0.000 0.296 225 T C -0.919 173.708 174.700 -0.121 0.000 1.117 225 T CA -0.942 61.314 62.100 0.259 0.000 1.006 225 T CB 1.974 70.907 68.868 0.110 0.000 1.191 225 T HN 0.502 nan 8.240 nan 0.000 0.508 226 V N 1.198 120.888 119.914 -0.374 0.000 2.709 226 V HA 0.814 4.934 4.120 0.000 0.000 0.308 226 V C -1.673 174.344 176.094 -0.127 0.000 1.062 226 V CA -0.777 61.211 62.300 -0.520 0.000 0.901 226 V CB 2.043 33.193 31.823 -1.122 0.000 1.003 226 V HN 1.179 nan 8.190 nan 0.000 0.425 227 N N 4.574 123.267 118.700 -0.012 0.000 2.410 227 N HA 0.421 5.161 4.740 0.000 0.000 0.287 227 N C -1.406 174.127 175.510 0.039 0.000 1.044 227 N CA -0.554 52.520 53.050 0.040 0.000 0.881 227 N CB 1.749 40.236 38.487 -0.000 0.000 1.405 227 N HN 0.650 nan 8.380 nan 0.000 0.490 228 L N 4.319 125.524 121.223 -0.030 0.000 2.363 228 L HA 0.507 4.847 4.340 0.000 0.000 0.286 228 L C 1.160 177.866 176.870 -0.274 0.000 1.106 228 L CA 0.425 55.006 54.840 -0.432 0.000 0.859 228 L CB 0.046 41.720 42.059 -0.642 0.000 1.223 228 L HN 0.838 nan 8.230 nan 0.000 0.446 229 G N 5.081 113.740 108.800 -0.235 0.000 2.539 229 G HA2 0.042 4.002 3.960 0.000 0.000 0.215 229 G HA3 0.042 4.002 3.960 0.000 0.000 0.215 229 G C 0.614 175.434 174.900 -0.134 0.000 1.141 229 G CA -0.097 44.922 45.100 -0.134 0.000 0.806 229 G HN 0.518 nan 8.290 nan 0.000 0.533 230 R N -0.933 119.490 120.500 -0.127 0.000 2.594 230 R HA 0.626 4.966 4.340 0.000 0.000 0.265 230 R C -2.294 174.052 176.300 0.076 0.000 1.070 230 R CA -0.706 55.352 56.100 -0.070 0.000 0.909 230 R CB 1.694 31.872 30.300 -0.205 0.000 1.243 230 R HN 0.097 nan 8.270 nan 0.000 0.455 231 I N 2.249 122.856 120.570 0.061 0.000 2.802 231 I HA 0.572 4.742 4.170 0.000 0.000 0.298 231 I C -1.649 174.557 176.117 0.148 0.000 1.176 231 I CA -0.833 60.532 61.300 0.109 0.000 1.025 231 I CB 2.029 40.006 38.000 -0.038 0.000 1.243 231 I HN 0.699 nan 8.210 nan 0.000 0.424 232 R N 5.520 126.145 120.500 0.208 0.000 2.515 232 R HA 0.823 5.164 4.340 0.000 0.000 0.278 232 R C -2.227 174.128 176.300 0.093 0.000 1.107 232 R CA -0.472 55.721 56.100 0.155 0.000 0.945 232 R CB 2.026 32.474 30.300 0.246 0.000 1.219 232 R HN 0.746 nan 8.270 nan 0.000 0.434 233 A N 2.482 125.331 122.820 0.049 0.000 2.566 233 A HA 0.757 5.077 4.320 0.000 0.000 0.297 233 A C -0.348 177.245 177.584 0.016 0.000 1.059 233 A CA -0.140 51.914 52.037 0.027 0.000 0.691 233 A CB 1.546 20.554 19.000 0.015 0.000 1.282 233 A HN 1.302 nan 8.150 nan 0.000 0.401 234 G N 0.913 109.718 108.800 0.008 0.000 2.814 234 G HA2 0.104 4.064 3.960 0.000 0.000 0.677 234 G HA3 0.104 4.064 3.960 0.000 0.000 0.677 234 G C -0.144 174.754 174.900 -0.004 0.000 1.429 234 G CA 0.377 45.476 45.100 -0.003 0.000 0.868 234 G HN 0.940 nan 8.290 nan 0.000 0.553 235 E N -0.726 119.466 120.200 -0.014 0.000 3.596 235 E HA 0.172 4.522 4.350 0.000 0.000 0.188 235 E C 1.305 177.891 176.600 -0.024 0.000 1.232 235 E CA 0.416 56.806 56.400 -0.016 0.000 1.460 235 E CB -0.243 29.448 29.700 -0.016 0.000 1.513 235 E HN 0.801 nan 8.360 nan 0.000 0.530 236 S N 1.520 117.199 115.700 -0.035 0.000 2.505 236 S HA 0.076 4.546 4.470 0.000 0.000 0.276 236 S C 1.008 175.580 174.600 -0.047 0.000 1.274 236 S CA 0.001 58.173 58.200 -0.046 0.000 1.053 236 S CB 0.728 63.888 63.200 -0.067 0.000 0.919 236 S HN 0.134 nan 8.310 nan 0.000 0.490 237 T N 3.851 118.383 114.554 -0.037 0.000 2.760 237 T HA -0.164 4.187 4.350 0.000 0.000 0.269 237 T C 1.325 175.999 174.700 -0.043 0.000 1.047 237 T CA 1.863 63.945 62.100 -0.030 0.000 1.139 237 T CB -0.476 68.381 68.868 -0.019 0.000 0.855 237 T HN 0.863 nan 8.240 nan 0.000 0.471 238 N N 0.857 119.513 118.700 -0.074 0.000 2.320 238 N HA 0.113 4.853 4.740 0.000 0.000 0.237 238 N C -0.343 175.051 175.510 -0.192 0.000 1.129 238 N CA -0.217 52.767 53.050 -0.110 0.000 0.854 238 N CB 0.230 38.645 38.487 -0.120 0.000 1.083 238 N HN 0.246 nan 8.380 nan 0.000 0.504 239 K N -0.079 120.240 120.400 -0.135 0.000 2.318 239 K HA 0.404 4.724 4.320 0.000 0.000 0.249 239 K C -0.780 175.775 176.600 -0.075 0.000 0.942 239 K CA -0.970 55.238 56.287 -0.131 0.000 0.808 239 K CB 2.985 35.417 32.500 -0.114 0.000 1.189 239 K HN -0.170 nan 8.250 nan 0.000 0.428 240 V N 4.444 124.318 119.914 -0.066 0.000 2.479 240 V HA 0.091 4.211 4.120 0.000 0.000 0.281 240 V C -2.036 174.037 176.094 -0.034 0.000 1.031 240 V CA -1.385 60.890 62.300 -0.041 0.000 1.038 240 V CB 0.244 32.041 31.823 -0.042 0.000 0.981 240 V HN 0.629 nan 8.190 nan 0.000 0.478 241 P HA 0.186 nan 4.420 nan 0.000 0.276 241 P C -0.194 177.098 177.300 -0.014 0.000 1.235 241 P CA -0.244 62.845 63.100 -0.017 0.000 0.772 241 P CB 0.788 32.483 31.700 -0.009 0.000 0.871 242 D N 1.395 121.786 120.400 -0.015 0.000 2.360 242 D HA 0.038 4.678 4.640 0.000 0.000 0.210 242 D C 0.019 176.313 176.300 -0.011 0.000 1.047 242 D CA 0.119 54.112 54.000 -0.013 0.000 0.854 242 D CB -0.022 40.769 40.800 -0.014 0.000 0.936 242 D HN 0.071 nan 8.370 nan 0.000 0.514 243 V N 0.310 120.217 119.914 -0.011 0.000 2.686 243 V HA 0.759 4.879 4.120 0.000 0.000 0.306 243 V C -0.621 175.465 176.094 -0.013 0.000 1.065 243 V CA -1.138 61.153 62.300 -0.015 0.000 0.894 243 V CB 1.640 33.454 31.823 -0.014 0.000 1.004 243 V HN 0.313 nan 8.190 nan 0.000 0.424 244 A N 3.888 126.694 122.820 -0.025 0.000 2.356 244 A HA 0.902 5.222 4.320 0.000 0.000 0.310 244 A C -0.723 176.812 177.584 -0.081 0.000 1.075 244 A CA -0.615 51.405 52.037 -0.029 0.000 0.746 244 A CB 1.302 20.294 19.000 -0.013 0.000 1.221 244 A HN 0.839 nan 8.150 nan 0.000 0.443 245 E N 0.864 120.994 120.200 -0.118 0.000 2.210 245 E HA 0.567 4.917 4.350 0.000 0.000 0.266 245 E C -0.168 176.219 176.600 -0.355 0.000 0.883 245 E CA -0.694 55.495 56.400 -0.352 0.000 0.761 245 E CB 2.356 31.721 29.700 -0.558 0.000 1.156 245 E HN 0.772 nan 8.360 nan 0.000 0.412 246 G N 2.484 111.023 108.800 -0.436 0.000 2.513 246 G HA2 0.405 4.365 3.960 0.000 0.000 0.317 246 G HA3 0.405 4.365 3.960 0.000 0.000 0.317 246 G C -1.217 173.367 174.900 -0.526 0.000 1.277 246 G CA -0.558 44.301 45.100 -0.401 0.000 0.955 246 G HN 0.382 nan 8.290 nan 0.000 0.484 247 W N 2.443 123.485 121.300 -0.429 0.000 2.376 247 W HA 0.489 5.149 4.660 0.000 0.000 0.312 247 W C -1.305 174.962 176.519 -0.421 0.000 1.060 247 W CA -0.704 56.489 57.345 -0.253 0.000 1.221 247 W CB 1.697 31.061 29.460 -0.161 0.000 1.281 247 W HN 0.261 nan 8.180 nan 0.000 0.456 248 F N 1.942 121.924 119.950 0.053 0.000 2.469 248 F HA 0.233 4.761 4.527 0.000 0.000 0.332 248 F C 0.587 176.384 175.800 -0.004 0.000 1.103 248 F CA -0.887 57.100 58.000 -0.021 0.000 0.979 248 F CB 1.265 40.212 39.000 -0.088 0.000 1.137 248 F HN 0.230 nan 8.300 nan 0.000 0.463 249 N N 4.434 123.214 118.700 0.134 0.000 2.485 249 N HA 0.424 5.164 4.740 0.000 0.000 0.243 249 N C -1.267 174.262 175.510 0.033 0.000 0.987 249 N CA -0.162 52.929 53.050 0.068 0.000 0.940 249 N CB 0.617 39.120 38.487 0.027 0.000 1.122 249 N HN 0.579 nan 8.380 nan 0.000 0.509 250 I N 3.340 123.934 120.570 0.039 0.000 2.359 250 I HA 0.349 4.519 4.170 0.000 0.000 0.294 250 I C 0.210 176.361 176.117 0.057 0.000 0.987 250 I CA -0.778 60.538 61.300 0.026 0.000 1.225 250 I CB 1.236 39.297 38.000 0.102 0.000 1.366 250 I HN 0.260 nan 8.210 nan 0.000 0.466 251 R N 5.533 126.070 120.500 0.062 0.000 2.514 251 R HA 0.660 5.000 4.340 0.000 0.000 0.301 251 R C -1.005 175.323 176.300 0.046 0.000 0.962 251 R CA -0.785 55.336 56.100 0.035 0.000 0.882 251 R CB 2.047 32.346 30.300 -0.002 0.000 1.143 251 R HN 0.485 nan 8.270 nan 0.000 0.452 252 V N -1.466 118.447 119.914 -0.002 0.000 2.680 252 V HA 0.627 4.747 4.120 0.000 0.000 0.309 252 V C 0.637 176.663 176.094 -0.113 0.000 1.052 252 V CA -0.933 61.353 62.300 -0.023 0.000 0.908 252 V CB 1.629 33.461 31.823 0.014 0.000 1.001 252 V HN 0.887 nan 8.190 nan 0.000 0.431 253 T N 0.083 114.543 114.554 -0.156 0.000 2.770 253 T HA 0.295 4.645 4.350 0.000 0.000 0.281 253 T C 1.103 175.775 174.700 -0.048 0.000 0.981 253 T CA 0.360 62.362 62.100 -0.163 0.000 0.955 253 T CB 1.037 69.785 68.868 -0.199 0.000 1.060 253 T HN 0.985 nan 8.240 nan 0.000 0.531 254 E N 0.407 120.581 120.200 -0.043 0.000 2.267 254 E HA -0.248 4.102 4.350 0.000 0.000 0.197 254 E C 1.255 177.658 176.600 -0.328 0.000 0.998 254 E CA 1.491 57.763 56.400 -0.214 0.000 0.830 254 E CB -0.540 28.966 29.700 -0.323 0.000 0.751 254 E HN 0.803 nan 8.360 nan 0.000 0.491 255 H N 0.798 119.908 119.070 0.067 0.000 2.553 255 H HA 0.182 4.738 4.556 0.000 0.000 0.265 255 H C -0.191 175.148 175.328 0.017 0.000 0.964 255 H CA 0.205 56.280 56.048 0.045 0.000 1.156 255 H CB 0.403 30.204 29.762 0.064 0.000 1.411 255 H HN 0.192 nan 8.280 nan 0.000 0.558 256 D N 2.157 122.597 120.400 0.067 0.000 2.479 256 D HA 0.024 4.664 4.640 0.000 0.000 0.218 256 D C -0.236 176.073 176.300 0.014 0.000 1.131 256 D CA -0.198 53.819 54.000 0.028 0.000 0.916 256 D CB 0.910 41.714 40.800 0.006 0.000 1.022 256 D HN 0.217 nan 8.370 nan 0.000 0.515 257 D N 2.652 123.063 120.400 0.018 0.000 2.472 257 D HA -0.010 4.630 4.640 0.000 0.000 0.248 257 D C -1.444 174.862 176.300 0.009 0.000 1.174 257 D CA -1.090 52.917 54.000 0.012 0.000 0.883 257 D CB 1.291 42.099 40.800 0.014 0.000 1.149 257 D HN 0.039 nan 8.370 nan 0.000 0.488 258 P HA -0.053 nan 4.420 nan 0.000 0.215 258 P C 1.371 178.679 177.300 0.014 0.000 1.153 258 P CA 1.228 64.339 63.100 0.018 0.000 0.853 258 P CB 0.056 31.768 31.700 0.020 0.000 0.788 259 G N 0.205 109.012 108.800 0.011 0.000 2.446 259 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 259 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 259 G C 1.687 176.589 174.900 0.003 0.000 1.168 259 G CA 1.094 46.199 45.100 0.008 0.000 0.771 259 G HN 0.330 nan 8.290 nan 0.000 0.551 260 A N 0.283 123.103 122.820 0.000 0.000 1.902 260 A HA 0.035 4.355 4.320 0.000 0.000 0.217 260 A C 2.375 179.950 177.584 -0.015 0.000 1.181 260 A CA 1.772 53.804 52.037 -0.007 0.000 0.623 260 A CB -0.455 18.540 19.000 -0.008 0.000 0.818 260 A HN 0.449 nan 8.150 nan 0.000 0.443 261 L N -0.093 121.121 121.223 -0.014 0.000 2.056 261 L HA -0.072 4.268 4.340 0.000 0.000 0.207 261 L C 2.228 179.095 176.870 -0.005 0.000 1.078 261 L CA 1.621 56.447 54.840 -0.024 0.000 0.749 261 L CB -0.453 41.597 42.059 -0.015 0.000 0.901 261 L HN 0.436 nan 8.230 nan 0.000 0.433 262 I N -0.311 120.264 120.570 0.008 0.000 2.163 262 I HA -0.323 3.847 4.170 0.000 0.000 0.243 262 I C 2.081 178.197 176.117 -0.001 0.000 1.085 262 I CA 1.505 62.811 61.300 0.011 0.000 1.347 262 I CB -0.564 37.444 38.000 0.014 0.000 1.044 262 I HN 0.290 nan 8.210 nan 0.000 0.408 263 D N 0.756 121.153 120.400 -0.005 0.000 2.104 263 D HA -0.229 4.411 4.640 0.000 0.000 0.194 263 D C 2.091 178.382 176.300 -0.016 0.000 0.994 263 D CA 1.313 55.307 54.000 -0.009 0.000 0.830 263 D CB -0.239 40.555 40.800 -0.009 0.000 0.959 263 D HN 0.281 nan 8.370 nan 0.000 0.452 264 K N 0.355 120.742 120.400 -0.022 0.000 2.097 264 K HA -0.064 4.256 4.320 0.000 0.000 0.205 264 K C 2.256 178.839 176.600 -0.029 0.000 1.050 264 K CA 0.604 56.872 56.287 -0.032 0.000 0.938 264 K CB -0.080 32.390 32.500 -0.050 0.000 0.718 264 K HN 0.082 nan 8.250 nan 0.000 0.442 265 I N 0.704 121.262 120.570 -0.020 0.000 2.179 265 I HA -0.281 3.889 4.170 0.000 0.000 0.242 265 I C 2.383 178.487 176.117 -0.022 0.000 1.088 265 I CA 1.270 62.561 61.300 -0.014 0.000 1.357 265 I CB -0.185 37.817 38.000 0.002 0.000 1.051 265 I HN 0.165 nan 8.210 nan 0.000 0.409 266 R N 0.750 121.239 120.500 -0.019 0.000 2.120 266 R HA -0.152 4.188 4.340 0.000 0.000 0.234 266 R C 2.126 178.416 176.300 -0.018 0.000 1.123 266 R CA 1.141 57.229 56.100 -0.019 0.000 0.975 266 R CB -0.183 30.109 30.300 -0.015 0.000 0.866 266 R HN 0.349 nan 8.270 nan 0.000 0.446 267 K N -0.693 119.697 120.400 -0.018 0.000 2.366 267 K HA 0.001 4.321 4.320 0.000 0.000 0.198 267 K C 1.504 178.094 176.600 -0.017 0.000 1.044 267 K CA 1.081 57.358 56.287 -0.016 0.000 0.973 267 K CB 0.338 32.828 32.500 -0.017 0.000 0.767 267 K HN 0.105 nan 8.250 nan 0.000 0.475 268 T N 0.373 114.915 114.554 -0.019 0.000 3.031 268 T HA 0.016 4.366 4.350 0.000 0.000 0.254 268 T C 0.705 175.396 174.700 -0.014 0.000 1.060 268 T CA 0.220 62.309 62.100 -0.017 0.000 1.135 268 T CB 0.294 69.151 68.868 -0.019 0.000 0.896 268 T HN 0.057 nan 8.240 nan 0.000 0.472 269 V N -0.349 119.554 119.914 -0.019 0.000 2.713 269 V HA 0.612 4.732 4.120 0.000 0.000 0.307 269 V C 0.811 176.897 176.094 -0.014 0.000 1.052 269 V CA -0.580 61.709 62.300 -0.018 0.000 0.967 269 V CB 1.916 33.717 31.823 -0.036 0.000 1.019 269 V HN 0.045 nan 8.190 nan 0.000 0.459 270 S N 2.408 118.103 115.700 -0.008 0.000 2.425 270 S HA 0.224 4.694 4.470 0.000 0.000 0.225 270 S C 1.236 175.829 174.600 -0.011 0.000 1.024 270 S CA 0.718 58.914 58.200 -0.006 0.000 0.951 270 S CB -0.188 63.012 63.200 0.000 0.000 0.796 270 S HN 1.277 nan 8.310 nan 0.000 0.498 271 G N 1.744 110.536 108.800 -0.013 0.000 2.651 271 G HA2 0.375 4.335 3.960 0.000 0.000 0.260 271 G HA3 0.375 4.335 3.960 0.000 0.000 0.260 271 G C 0.014 174.896 174.900 -0.030 0.000 1.216 271 G CA -0.229 44.858 45.100 -0.022 0.000 0.913 271 G HN 0.362 nan 8.290 nan 0.000 0.535 272 T N -2.576 111.956 114.554 -0.038 0.000 2.882 272 T HA 0.530 4.880 4.350 0.000 0.000 0.287 272 T C -0.368 174.301 174.700 -0.051 0.000 0.992 272 T CA -0.714 61.363 62.100 -0.038 0.000 1.076 272 T CB 1.656 70.502 68.868 -0.036 0.000 0.961 272 T HN 0.364 nan 8.240 nan 0.000 0.490 273 V N 3.098 122.987 119.914 -0.042 0.000 2.409 273 V HA 0.502 4.622 4.120 0.000 0.000 0.291 273 V C 0.011 176.085 176.094 -0.033 0.000 1.020 273 V CA -0.786 61.488 62.300 -0.043 0.000 0.848 273 V CB 1.491 33.293 31.823 -0.035 0.000 0.990 273 V HN 1.105 nan 8.190 nan 0.000 0.430 274 S N 5.601 121.276 115.700 -0.041 0.000 2.475 274 S HA 0.644 5.114 4.470 0.000 0.000 0.298 274 S C -0.395 174.205 174.600 0.001 0.000 1.119 274 S CA -0.574 57.614 58.200 -0.021 0.000 1.085 274 S CB 1.443 64.626 63.200 -0.029 0.000 1.028 274 S HN 0.472 nan 8.310 nan 0.000 0.489 275 I N 3.620 124.200 120.570 0.018 0.000 2.312 275 I HA 0.183 4.353 4.170 0.000 0.000 0.291 275 I C 1.111 177.258 176.117 0.049 0.000 1.031 275 I CA -0.175 61.146 61.300 0.035 0.000 1.293 275 I CB 0.600 38.618 38.000 0.030 0.000 1.403 275 I HN 0.425 nan 8.210 nan 0.000 0.484 276 V N 6.857 126.815 119.914 0.072 0.000 2.379 276 V HA 0.022 4.143 4.120 0.000 0.000 0.243 276 V C 0.834 176.967 176.094 0.065 0.000 1.035 276 V CA 1.187 63.541 62.300 0.090 0.000 1.035 276 V CB -0.340 31.572 31.823 0.147 0.000 0.673 276 V HN 0.939 nan 8.190 nan 0.000 0.457 277 R N -0.350 120.185 120.500 0.058 0.000 2.690 277 R HA 0.538 4.878 4.340 0.000 0.000 0.269 277 R C -1.118 175.204 176.300 0.037 0.000 1.037 277 R CA -0.272 55.853 56.100 0.042 0.000 0.877 277 R CB 1.464 31.785 30.300 0.035 0.000 1.255 277 R HN 0.110 nan 8.270 nan 0.000 0.467 278 T N -1.025 113.545 114.554 0.026 0.000 2.887 278 T HA 0.694 5.044 4.350 0.000 0.000 0.288 278 T C -0.693 174.008 174.700 0.002 0.000 1.021 278 T CA -0.819 61.293 62.100 0.019 0.000 1.000 278 T CB 1.896 70.776 68.868 0.019 0.000 1.034 278 T HN 0.343 nan 8.240 nan 0.000 0.467 279 V N 3.971 123.881 119.914 -0.005 0.000 2.483 279 V HA 0.531 4.651 4.120 0.000 0.000 0.297 279 V C -2.248 173.836 176.094 -0.018 0.000 1.027 279 V CA -2.078 60.203 62.300 -0.033 0.000 0.855 279 V CB 1.736 33.531 31.823 -0.046 0.000 0.995 279 V HN 0.870 nan 8.190 nan 0.000 0.424 280 P HA 0.167 nan 4.420 nan 0.000 0.271 280 P C -0.081 177.237 177.300 0.030 0.000 1.218 280 P CA -0.005 63.097 63.100 0.003 0.000 0.780 280 P CB 1.010 32.712 31.700 0.003 0.000 0.901 281 V N 3.434 123.370 119.914 0.036 0.000 2.720 281 V HA -0.146 3.974 4.120 0.000 0.000 0.307 281 V C 0.762 176.927 176.094 0.119 0.000 1.071 281 V CA 0.569 62.911 62.300 0.071 0.000 1.199 281 V CB -1.000 30.844 31.823 0.034 0.000 0.900 281 V HN 0.441 nan 8.190 nan 0.000 0.494 282 F N 6.729 126.686 119.950 0.012 0.000 2.420 282 F HA 0.570 5.097 4.527 0.000 0.000 0.352 282 F C -0.253 175.561 175.800 0.023 0.000 1.108 282 F CA -0.876 57.128 58.000 0.007 0.000 1.162 282 F CB 0.470 39.476 39.000 0.009 0.000 1.118 282 F HN 0.269 nan 8.300 nan 0.000 0.510 283 L N 7.035 127.865 121.223 -0.655 0.000 2.406 283 L HA 0.530 4.870 4.340 0.000 0.000 0.270 283 L C -0.089 176.280 176.870 -0.835 0.000 0.982 283 L CA -1.088 53.371 54.840 -0.634 0.000 0.843 283 L CB 1.428 43.324 42.059 -0.273 0.000 1.225 283 L HN 0.801 nan 8.230 nan 0.000 0.412 284 A N 2.701 124.947 122.820 -0.957 0.000 2.511 284 A HA 0.577 4.897 4.320 0.000 0.000 0.242 284 A C 0.683 178.153 177.584 -0.190 0.000 1.069 284 A CA 0.061 51.806 52.037 -0.486 0.000 0.763 284 A CB 0.411 19.302 19.000 -0.181 0.000 1.001 284 A HN 0.795 nan 8.150 nan 0.000 0.498 285 A N 3.186 125.972 122.820 -0.057 0.000 2.462 285 A HA 0.408 4.728 4.320 0.000 0.000 0.243 285 A C 0.074 177.678 177.584 0.033 0.000 1.076 285 A CA -0.430 51.608 52.037 0.001 0.000 0.773 285 A CB -0.071 18.958 19.000 0.049 0.000 1.010 285 A HN 0.835 nan 8.150 nan 0.000 0.493 286 D N 0.982 121.390 120.400 0.014 0.000 2.525 286 D HA 0.333 4.973 4.640 0.000 0.000 0.235 286 D C 0.055 176.380 176.300 0.042 0.000 1.137 286 D CA 1.305 55.314 54.000 0.015 0.000 0.868 286 D CB 0.724 41.522 40.800 -0.003 0.000 1.180 286 D HN 0.460 nan 8.370 nan 0.000 0.465 287 S N 1.633 117.354 115.700 0.035 0.000 2.543 287 S HA 0.348 4.818 4.470 0.000 0.000 0.273 287 S C -2.299 172.256 174.600 -0.075 0.000 1.152 287 S CA -1.156 57.065 58.200 0.035 0.000 0.910 287 S CB 1.823 65.131 63.200 0.180 0.000 1.105 287 S HN 0.076 nan 8.310 nan 0.000 0.465 288 P HA -0.055 nan 4.420 nan 0.000 0.222 288 P C 0.733 177.813 177.300 -0.367 0.000 1.147 288 P CA 1.044 63.977 63.100 -0.277 0.000 0.790 288 P CB -0.115 31.369 31.700 -0.360 0.000 0.780 289 Y N 0.599 120.698 120.300 -0.337 0.000 2.242 289 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 289 Y C 2.713 178.241 175.900 -0.621 0.000 1.137 289 Y CA 1.642 59.350 58.100 -0.652 0.000 1.181 289 Y CB -1.749 35.927 38.460 -1.307 0.000 0.989 289 Y HN -0.052 nan 8.280 nan 0.000 0.527 290 T N -0.272 114.140 114.554 -0.237 0.000 2.777 290 T HA -0.143 4.207 4.350 0.000 0.000 0.266 290 T C 1.665 176.314 174.700 -0.084 0.000 1.040 290 T CA 1.484 63.565 62.100 -0.032 0.000 1.141 290 T CB -0.141 68.783 68.868 0.093 0.000 0.868 290 T HN 0.247 nan 8.240 nan 0.000 0.444 291 E N 1.035 121.174 120.200 -0.101 0.000 2.110 291 E HA -0.086 4.264 4.350 0.000 0.000 0.193 291 E C 2.352 178.891 176.600 -0.103 0.000 0.988 291 E CA 0.937 57.280 56.400 -0.095 0.000 0.804 291 E CB -0.265 29.378 29.700 -0.096 0.000 0.745 291 E HN 0.232 nan 8.360 nan 0.000 0.458 292 R N 0.990 121.414 120.500 -0.126 0.000 2.066 292 R HA -0.084 4.256 4.340 0.000 0.000 0.232 292 R C 2.294 178.543 176.300 -0.086 0.000 1.131 292 R CA 0.748 56.787 56.100 -0.102 0.000 0.955 292 R CB -0.896 29.340 30.300 -0.107 0.000 0.851 292 R HN 0.181 nan 8.270 nan 0.000 0.432 293 L N 0.395 121.555 121.223 -0.105 0.000 2.013 293 L HA -0.125 4.215 4.340 0.000 0.000 0.212 293 L C 1.941 178.703 176.870 -0.179 0.000 1.073 293 L CA 1.808 56.571 54.840 -0.128 0.000 0.753 293 L CB -0.563 41.420 42.059 -0.126 0.000 0.890 293 L HN 0.303 nan 8.230 nan 0.000 0.432 294 L N -0.859 120.268 121.223 -0.161 0.000 2.046 294 L HA -0.194 4.146 4.340 0.000 0.000 0.208 294 L C 2.662 179.480 176.870 -0.087 0.000 1.077 294 L CA 1.214 55.968 54.840 -0.144 0.000 0.747 294 L CB -1.031 40.962 42.059 -0.110 0.000 0.896 294 L HN 0.383 nan 8.230 nan 0.000 0.432 295 A N 0.065 122.844 122.820 -0.068 0.000 1.933 295 A HA -0.133 4.187 4.320 0.000 0.000 0.218 295 A C 2.250 179.822 177.584 -0.021 0.000 1.175 295 A CA 1.381 53.394 52.037 -0.040 0.000 0.628 295 A CB -0.589 18.386 19.000 -0.041 0.000 0.814 295 A HN 0.368 nan 8.150 nan 0.000 0.444 296 L N 0.016 121.225 121.223 -0.023 0.000 2.179 296 L HA -0.101 4.239 4.340 0.000 0.000 0.208 296 L C 2.814 179.709 176.870 0.041 0.000 1.096 296 L CA 1.476 56.323 54.840 0.012 0.000 0.779 296 L CB -0.195 41.877 42.059 0.021 0.000 0.922 296 L HN 0.602 nan 8.230 nan 0.000 0.443 297 S N -1.540 114.170 115.700 0.017 0.000 2.483 297 S HA 0.159 4.629 4.470 0.000 0.000 0.221 297 S C 1.667 176.317 174.600 0.084 0.000 1.030 297 S CA 0.462 58.715 58.200 0.088 0.000 0.925 297 S CB 0.652 63.863 63.200 0.018 0.000 0.795 297 S HN 0.436 nan 8.310 nan 0.000 0.511 298 G N 1.485 110.301 108.800 0.027 0.000 2.184 298 G HA2 -0.159 3.801 3.960 0.000 0.000 0.264 298 G HA3 -0.159 3.801 3.960 0.000 0.000 0.264 298 G C 0.384 175.301 174.900 0.028 0.000 0.975 298 G CA 0.197 45.313 45.100 0.027 0.000 0.642 298 G HN 1.274 nan 8.290 nan 0.000 0.536 299 A N -0.090 122.741 122.820 0.018 0.000 2.386 299 A HA 0.712 5.032 4.320 0.000 0.000 0.246 299 A C 0.956 178.520 177.584 -0.033 0.000 1.089 299 A CA 1.398 53.444 52.037 0.016 0.000 0.790 299 A CB 0.258 19.236 19.000 -0.038 0.000 1.042 299 A HN 1.838 nan 8.150 nan 0.000 0.497 300 T N -1.775 112.769 114.554 -0.016 0.000 2.942 300 T HA 0.724 5.074 4.350 0.000 0.000 0.289 300 T C -0.048 174.628 174.700 -0.040 0.000 1.044 300 T CA -0.139 61.941 62.100 -0.033 0.000 1.023 300 T CB 1.429 70.284 68.868 -0.020 0.000 1.123 300 T HN 1.606 nan 8.240 nan 0.000 0.512 301 A N 0.419 123.209 122.820 -0.050 0.000 2.440 301 A HA 0.713 5.033 4.320 0.000 0.000 0.251 301 A C 0.710 178.262 177.584 -0.055 0.000 1.089 301 A CA 0.120 52.127 52.037 -0.050 0.000 0.779 301 A CB -0.443 18.524 19.000 -0.054 0.000 1.022 301 A HN 1.422 nan 8.150 nan 0.000 0.492 302 G N 0.792 109.562 108.800 -0.050 0.000 2.866 302 G HA2 0.677 4.637 3.960 0.000 0.000 0.289 302 G HA3 0.677 4.637 3.960 0.000 0.000 0.289 302 G C -1.040 173.788 174.900 -0.120 0.000 1.396 302 G CA -0.694 44.352 45.100 -0.089 0.000 0.848 302 G HN 0.984 nan 8.290 nan 0.000 0.515 303 K N -1.514 118.755 120.400 -0.219 0.000 2.435 303 K HA 0.848 5.168 4.320 0.000 0.000 0.251 303 K C -1.005 175.472 176.600 -0.205 0.000 0.954 303 K CA -0.900 55.202 56.287 -0.308 0.000 0.820 303 K CB 2.649 34.658 32.500 -0.819 0.000 1.292 303 K HN 0.897 nan 8.250 nan 0.000 0.436 304 A N 1.331 124.157 122.820 0.010 0.000 2.435 304 A HA 0.405 4.725 4.320 0.000 0.000 0.304 304 A C -0.035 177.699 177.584 0.250 0.000 1.064 304 A CA -0.833 51.254 52.037 0.083 0.000 0.727 304 A CB 0.796 19.869 19.000 0.121 0.000 1.284 304 A HN 0.886 nan 8.150 nan 0.000 0.415 305 H N 1.674 120.948 119.070 0.341 0.000 2.395 305 H HA -0.005 4.551 4.556 0.000 0.000 0.299 305 H C 1.480 176.887 175.328 0.131 0.000 1.070 305 H CA 1.423 57.605 56.048 0.223 0.000 1.356 305 H CB 0.021 29.865 29.762 0.136 0.000 1.401 305 H HN 0.704 nan 8.280 nan 0.000 0.524 306 G N 0.218 109.165 108.800 0.244 0.000 2.395 306 G HA2 0.450 4.410 3.960 0.000 0.000 0.283 306 G HA3 0.450 4.410 3.960 0.000 0.000 0.283 306 G C -0.171 174.804 174.900 0.124 0.000 1.178 306 G CA 0.143 45.341 45.100 0.165 0.000 0.837 306 G HN 0.418 nan 8.290 nan 0.000 0.518 307 A N 1.109 123.977 122.820 0.079 0.000 2.287 307 A HA 0.799 5.119 4.320 0.000 0.000 0.273 307 A C 0.807 178.390 177.584 -0.002 0.000 1.091 307 A CA 0.365 52.422 52.037 0.034 0.000 0.817 307 A CB 0.755 19.758 19.000 0.004 0.000 1.069 307 A HN 1.863 nan 8.150 nan 0.000 0.492 308 S N -1.032 114.629 115.700 -0.065 0.000 2.819 308 S HA 0.445 4.915 4.470 0.000 0.000 0.299 308 S C -0.293 174.235 174.600 -0.120 0.000 1.192 308 S CA -0.289 57.862 58.200 -0.081 0.000 0.847 308 S CB 0.715 63.867 63.200 -0.081 0.000 1.224 308 S HN 0.440 nan 8.310 nan 0.000 0.537 309 D N 0.796 121.154 120.400 -0.071 0.000 2.371 309 D HA 0.220 4.860 4.640 0.000 0.000 0.221 309 D C 1.865 178.125 176.300 -0.067 0.000 0.986 309 D CA 1.002 55.019 54.000 0.029 0.000 0.899 309 D CB -0.441 40.414 40.800 0.091 0.000 0.902 309 D HN 0.636 nan 8.370 nan 0.000 0.530 310 A N 1.264 123.920 122.820 -0.272 0.000 2.070 310 A HA -0.215 4.105 4.320 0.000 0.000 0.220 310 A C 2.037 179.368 177.584 -0.421 0.000 1.159 310 A CA 1.229 52.950 52.037 -0.526 0.000 0.656 310 A CB -0.348 17.940 19.000 -1.187 0.000 0.800 310 A HN 0.240 nan 8.150 nan 0.000 0.453 311 R N -1.609 118.688 120.500 -0.338 0.000 2.285 311 R HA -0.076 4.265 4.340 0.000 0.000 0.213 311 R C 0.812 176.919 176.300 -0.322 0.000 1.068 311 R CA 1.452 57.389 56.100 -0.271 0.000 1.004 311 R CB -1.101 28.992 30.300 -0.345 0.000 0.873 311 R HN 0.493 nan 8.270 nan 0.000 0.467 312 Y N 0.332 120.608 120.300 -0.039 0.000 2.466 312 Y HA 0.288 4.838 4.550 0.000 0.000 0.272 312 Y C 1.570 177.467 175.900 -0.005 0.000 1.169 312 Y CA -0.299 57.788 58.100 -0.022 0.000 1.285 312 Y CB 0.054 38.487 38.460 -0.044 0.000 1.078 312 Y HN -0.049 nan 8.280 nan 0.000 0.523 313 L N -1.016 120.274 121.223 0.112 0.000 2.005 313 L HA -0.123 4.217 4.340 0.000 0.000 0.207 313 L C 2.669 179.605 176.870 0.110 0.000 1.072 313 L CA 1.523 56.424 54.840 0.101 0.000 0.744 313 L CB -1.087 41.034 42.059 0.103 0.000 0.895 313 L HN 0.311 nan 8.230 nan 0.000 0.433 314 G N 0.622 109.498 108.800 0.126 0.000 2.440 314 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 314 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 314 G C 1.359 176.306 174.900 0.078 0.000 1.154 314 G CA 1.004 46.163 45.100 0.098 0.000 0.767 314 G HN 0.657 nan 8.290 nan 0.000 0.552 315 E N 0.025 120.277 120.200 0.086 0.000 2.338 315 E HA -0.048 4.302 4.350 0.000 0.000 0.197 315 E C 1.273 177.916 176.600 0.071 0.000 1.007 315 E CA 0.770 57.218 56.400 0.079 0.000 0.849 315 E CB -0.156 29.605 29.700 0.102 0.000 0.774 315 E HN 0.343 nan 8.360 nan 0.000 0.506 316 N N 0.423 119.167 118.700 0.074 0.000 2.230 316 N HA 0.071 4.812 4.740 0.000 0.000 0.202 316 N C 0.588 176.128 175.510 0.050 0.000 1.119 316 N CA 0.694 53.777 53.050 0.054 0.000 0.851 316 N CB 1.282 39.798 38.487 0.049 0.000 0.990 316 N HN 0.385 nan 8.380 nan 0.000 0.497 317 G N 1.352 110.186 108.800 0.056 0.000 2.225 317 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 317 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 317 G C -0.063 174.874 174.900 0.061 0.000 1.024 317 G CA 0.290 45.423 45.100 0.055 0.000 0.784 317 G HN 0.262 nan 8.290 nan 0.000 0.507 318 L N -0.044 121.218 121.223 0.065 0.000 2.360 318 L HA 0.649 4.989 4.340 0.000 0.000 0.271 318 L C 0.603 177.524 176.870 0.085 0.000 1.057 318 L CA -0.798 54.080 54.840 0.063 0.000 0.803 318 L CB 1.780 43.863 42.059 0.039 0.000 1.207 318 L HN 0.088 nan 8.230 nan 0.000 0.445 319 T N 0.821 115.432 114.554 0.096 0.000 2.824 319 T HA 0.762 5.112 4.350 0.000 0.000 0.280 319 T C 0.100 174.814 174.700 0.023 0.000 0.995 319 T CA -0.475 61.711 62.100 0.142 0.000 1.009 319 T CB 1.798 70.821 68.868 0.259 0.000 0.955 319 T HN 0.893 nan 8.240 nan 0.000 0.452 320 G N 0.595 109.401 108.800 0.010 0.000 2.342 320 G HA2 0.579 4.539 3.960 0.000 0.000 0.297 320 G HA3 0.579 4.539 3.960 0.000 0.000 0.297 320 G C -1.422 173.493 174.900 0.024 0.000 1.313 320 G CA -0.082 44.841 45.100 -0.295 0.000 0.830 320 G HN 1.059 nan 8.290 nan 0.000 0.506 321 V N -3.258 116.614 119.914 -0.071 0.000 3.182 321 V HA 0.923 5.043 4.120 0.000 0.000 0.308 321 V C -0.688 175.440 176.094 0.057 0.000 1.240 321 V CA -1.107 61.280 62.300 0.145 0.000 1.063 321 V CB 1.416 33.320 31.823 0.135 0.000 1.076 321 V HN 0.993 nan 8.190 nan 0.000 0.446 322 V N 1.137 121.133 119.914 0.136 0.000 2.483 322 V HA 0.706 4.826 4.120 0.000 0.000 0.295 322 V C -0.655 175.606 176.094 0.279 0.000 1.035 322 V CA 0.077 62.448 62.300 0.118 0.000 0.896 322 V CB 1.464 33.328 31.823 0.068 0.000 0.986 322 V HN 0.996 nan 8.190 nan 0.000 0.447 323 W N 2.687 124.005 121.300 0.029 0.000 2.988 323 W HA 0.796 5.456 4.660 0.000 0.000 0.355 323 W C -0.126 176.434 176.519 0.069 0.000 1.233 323 W CA -0.229 57.146 57.345 0.050 0.000 1.176 323 W CB 1.708 31.203 29.460 0.059 0.000 1.477 323 W HN 0.903 nan 8.180 nan 0.000 0.582 324 G N 0.379 108.951 108.800 -0.380 0.000 2.368 324 G HA2 0.626 4.586 3.960 0.000 0.000 0.293 324 G HA3 0.626 4.586 3.960 0.000 0.000 0.293 324 G C -1.588 173.017 174.900 -0.491 0.000 1.467 324 G CA -0.089 44.844 45.100 -0.278 0.000 0.804 324 G HN 0.959 nan 8.290 nan 0.000 0.535 325 A N -0.392 122.202 122.820 -0.377 0.000 2.250 325 A HA 0.764 5.084 4.320 0.000 0.000 0.283 325 A C 0.274 177.570 177.584 -0.478 0.000 1.206 325 A CA 0.015 51.742 52.037 -0.517 0.000 0.840 325 A CB 0.601 19.174 19.000 -0.710 0.000 1.220 325 A HN 0.891 nan 8.150 nan 0.000 0.505 326 E N -0.703 119.216 120.200 -0.469 0.000 2.152 326 E HA 0.474 4.824 4.350 0.000 0.000 0.285 326 E C 0.525 176.747 176.600 -0.630 0.000 1.043 326 E CA 0.544 56.625 56.400 -0.531 0.000 0.839 326 E CB 0.612 29.969 29.700 -0.571 0.000 1.069 326 E HN 0.616 nan 8.360 nan 0.000 0.399 327 G N 3.428 111.917 108.800 -0.519 0.000 3.377 327 G HA2 0.063 4.023 3.960 0.000 0.000 0.257 327 G HA3 0.063 4.023 3.960 0.000 0.000 0.257 327 G C -0.238 174.563 174.900 -0.164 0.000 1.038 327 G CA -0.394 44.500 45.100 -0.343 0.000 0.809 327 G HN 0.620 nan 8.290 nan 0.000 0.526 328 F N 0.413 120.306 119.950 -0.093 0.000 3.100 328 F HA -0.268 4.259 4.527 0.000 0.000 0.283 328 F C 1.077 176.853 175.800 -0.041 0.000 0.900 328 F CA 0.800 58.760 58.000 -0.068 0.000 1.010 328 F CB -2.463 36.494 39.000 -0.072 0.000 1.029 328 F HN 0.515 nan 8.300 nan 0.000 0.637 329 N N -0.785 117.954 118.700 0.066 0.000 2.741 329 N HA -0.267 4.473 4.740 0.000 0.000 0.250 329 N C 0.860 176.398 175.510 0.046 0.000 1.115 329 N CA 0.905 53.985 53.050 0.050 0.000 0.724 329 N CB -0.616 37.917 38.487 0.076 0.000 1.090 329 N HN 0.720 nan 8.380 nan 0.000 0.558 330 T N -1.668 112.912 114.554 0.042 0.000 3.144 330 T HA 0.219 4.569 4.350 0.000 0.000 0.249 330 T C 1.242 175.941 174.700 -0.001 0.000 1.089 330 T CA -0.112 62.012 62.100 0.041 0.000 0.989 330 T CB -0.179 68.730 68.868 0.069 0.000 0.992 330 T HN 0.386 nan 8.240 nan 0.000 0.540 331 L N 0.154 121.338 121.223 -0.066 0.000 2.506 331 L HA 0.271 4.611 4.340 0.000 0.000 0.281 331 L C 0.408 177.220 176.870 -0.098 0.000 1.228 331 L CA -0.058 54.676 54.840 -0.176 0.000 0.850 331 L CB -0.745 41.081 42.059 -0.388 0.000 1.110 331 L HN 0.541 nan 8.230 nan 0.000 0.496 332 H N -0.531 118.566 119.070 0.045 0.000 2.992 332 H HA -0.172 4.384 4.556 0.000 0.000 0.266 332 H C 0.133 175.477 175.328 0.027 0.000 1.200 332 H CA 0.497 56.569 56.048 0.040 0.000 1.135 332 H CB -1.543 28.245 29.762 0.043 0.000 1.282 332 H HN 0.989 nan 8.280 nan 0.000 0.351 333 S N -0.842 114.925 115.700 0.113 0.000 2.667 333 S HA 0.530 5.000 4.470 0.000 0.000 0.292 333 S C 0.951 175.578 174.600 0.046 0.000 1.126 333 S CA -1.061 57.182 58.200 0.072 0.000 0.881 333 S CB 2.780 66.019 63.200 0.064 0.000 1.132 333 S HN 0.261 nan 8.310 nan 0.000 0.492 334 R N 0.101 120.621 120.500 0.034 0.000 2.152 334 R HA -0.010 4.330 4.340 0.000 0.000 0.232 334 R C 0.161 176.490 176.300 0.048 0.000 1.117 334 R CA 1.325 57.437 56.100 0.019 0.000 0.981 334 R CB -0.309 29.996 30.300 0.008 0.000 0.870 334 R HN 0.653 nan 8.270 nan 0.000 0.451 335 D N 0.892 121.337 120.400 0.074 0.000 2.319 335 D HA -0.044 4.597 4.640 0.000 0.000 0.230 335 D C 0.009 176.402 176.300 0.156 0.000 1.094 335 D CA 0.176 54.260 54.000 0.139 0.000 0.856 335 D CB -0.042 40.825 40.800 0.112 0.000 0.915 335 D HN 0.265 nan 8.370 nan 0.000 0.517 336 E N 1.176 121.430 120.200 0.090 0.000 2.585 336 E HA 0.031 4.381 4.350 0.000 0.000 0.252 336 E C -0.312 176.280 176.600 -0.012 0.000 0.981 336 E CA 0.116 56.536 56.400 0.035 0.000 0.943 336 E CB 0.247 29.954 29.700 0.011 0.000 0.923 336 E HN 0.259 nan 8.360 nan 0.000 0.486 337 C N 2.963 122.203 119.300 -0.100 0.000 3.318 337 C HA 0.765 5.225 4.460 0.000 0.000 0.322 337 C C -1.274 173.598 174.990 -0.197 0.000 1.398 337 C CA -1.292 57.556 59.018 -0.282 0.000 1.339 337 C CB 0.412 27.714 27.740 -0.730 0.000 1.668 337 C HN 0.742 nan 8.230 nan 0.000 0.462 338 L N 1.114 122.195 121.223 -0.236 0.000 2.362 338 L HA 0.614 4.954 4.340 0.000 0.000 0.275 338 L C -0.394 176.388 176.870 -0.148 0.000 0.998 338 L CA -0.044 54.650 54.840 -0.244 0.000 0.820 338 L CB 1.153 43.059 42.059 -0.254 0.000 1.270 338 L HN 0.986 nan 8.230 nan 0.000 0.415 339 H N 4.359 123.264 119.070 -0.275 0.000 2.934 339 H HA 0.286 4.842 4.556 0.000 0.000 0.273 339 H C 0.942 176.174 175.328 -0.161 0.000 1.121 339 H CA 0.352 56.312 56.048 -0.147 0.000 1.451 339 H CB 0.410 30.021 29.762 -0.253 0.000 1.469 339 H HN 0.752 nan 8.280 nan 0.000 0.476 340 I N 6.532 126.877 120.570 -0.376 0.000 2.163 340 I HA -0.193 3.977 4.170 0.000 0.000 0.243 340 I C -0.577 175.347 176.117 -0.322 0.000 1.085 340 I CA 0.764 61.892 61.300 -0.286 0.000 1.347 340 I CB -0.953 36.937 38.000 -0.182 0.000 1.044 340 I HN 0.582 nan 8.210 nan 0.000 0.408 341 P HA -0.155 nan 4.420 nan 0.000 0.221 341 P C 1.662 178.856 177.300 -0.177 0.000 1.145 341 P CA 1.558 64.485 63.100 -0.289 0.000 0.795 341 P CB -0.178 31.353 31.700 -0.281 0.000 0.775 342 S N -1.170 114.417 115.700 -0.188 0.000 2.474 342 S HA -0.083 4.387 4.470 0.000 0.000 0.235 342 S C 1.829 176.349 174.600 -0.134 0.000 0.997 342 S CA 0.610 58.748 58.200 -0.103 0.000 0.949 342 S CB -1.531 61.602 63.200 -0.111 0.000 0.766 342 S HN 0.083 nan 8.310 nan 0.000 0.517 343 L N 1.030 122.174 121.223 -0.131 0.000 2.043 343 L HA -0.194 4.146 4.340 0.000 0.000 0.212 343 L C 3.152 180.023 176.870 0.002 0.000 1.075 343 L CA 2.056 56.861 54.840 -0.058 0.000 0.752 343 L CB -0.678 41.367 42.059 -0.024 0.000 0.891 343 L HN 0.472 nan 8.230 nan 0.000 0.432 344 Q N 0.003 119.791 119.800 -0.019 0.000 2.124 344 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 344 Q C 2.298 178.337 176.000 0.066 0.000 0.977 344 Q CA 1.927 57.736 55.803 0.012 0.000 0.850 344 Q CB 0.016 28.735 28.738 -0.032 0.000 0.901 344 Q HN 0.611 nan 8.270 nan 0.000 0.429 345 S N -0.359 115.358 115.700 0.029 0.000 2.474 345 S HA -0.084 4.386 4.470 0.000 0.000 0.235 345 S C 1.729 176.371 174.600 0.071 0.000 0.997 345 S CA 0.672 58.910 58.200 0.064 0.000 0.949 345 S CB -0.120 63.106 63.200 0.043 0.000 0.766 345 S HN 0.348 nan 8.310 nan 0.000 0.517 346 I N -0.055 120.487 120.570 -0.046 0.000 2.556 346 I HA 0.105 4.275 4.170 0.000 0.000 0.251 346 I C 2.295 178.492 176.117 0.134 0.000 1.105 346 I CA 0.579 61.797 61.300 -0.138 0.000 1.436 346 I CB -1.736 36.076 38.000 -0.314 0.000 1.139 346 I HN 0.249 nan 8.210 nan 0.000 0.438 347 Y N 2.679 122.995 120.300 0.026 0.000 2.097 347 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 347 Y C 2.341 178.293 175.900 0.087 0.000 1.152 347 Y CA 1.921 60.056 58.100 0.058 0.000 1.136 347 Y CB -0.369 38.114 38.460 0.038 0.000 0.975 347 Y HN 0.188 nan 8.280 nan 0.000 0.498 348 D N -0.045 120.590 120.400 0.392 0.000 2.087 348 D HA -0.170 4.470 4.640 0.000 0.000 0.192 348 D C -0.291 176.138 176.300 0.215 0.000 0.993 348 D CA 2.252 56.428 54.000 0.293 0.000 0.828 348 D CB -1.741 39.173 40.800 0.190 0.000 0.968 348 D HN 0.333 nan 8.370 nan 0.000 0.448 349 P HA -0.047 nan 4.420 nan 0.000 0.217 349 P C 1.125 178.531 177.300 0.178 0.000 1.151 349 P CA 0.533 63.753 63.100 0.200 0.000 0.828 349 P CB 0.211 32.066 31.700 0.258 0.000 0.788 353 L N 1.969 123.226 121.223 0.056 0.000 1.990 353 L HA -0.033 4.307 4.340 0.000 0.000 0.213 353 L C 2.205 179.105 176.870 0.050 0.000 1.072 353 L CA 2.879 57.754 54.840 0.059 0.000 0.755 353 L CB -0.794 41.312 42.059 0.078 0.000 0.889 353 L HN 0.415 nan 8.230 nan 0.000 0.432 354 A N -0.647 122.194 122.820 0.034 0.000 1.908 354 A HA -0.235 4.085 4.320 0.000 0.000 0.218 354 A C 2.403 179.990 177.584 0.004 0.000 1.181 354 A CA 1.913 53.956 52.037 0.011 0.000 0.627 354 A CB -0.568 18.421 19.000 -0.019 0.000 0.818 354 A HN 0.523 nan 8.150 nan 0.000 0.445 355 R N 0.170 120.673 120.500 0.004 0.000 2.096 355 R HA -0.041 4.299 4.340 0.000 0.000 0.235 355 R C 0.727 177.035 176.300 0.014 0.000 1.127 355 R CA 0.899 57.001 56.100 0.003 0.000 0.968 355 R CB -0.259 30.046 30.300 0.009 0.000 0.861 355 R HN 0.672 nan 8.270 nan 0.000 0.440 359 E N 0.000 120.205 120.200 0.008 0.000 2.725 359 E HA 0.000 4.350 4.350 0.000 0.000 0.291 359 E CA 0.000 56.405 56.400 0.009 0.000 0.976 359 E CB 0.000 29.706 29.700 0.011 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440