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 3glc_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.905 174.900 0.009 0.000 0.946 10 G CA 0.000 45.112 45.100 0.021 0.000 0.502 11 K N 0.545 120.965 120.400 0.032 0.000 2.207 11 K HA 0.520 4.839 4.320 -0.000 0.000 0.255 11 K C -1.664 174.929 176.600 -0.012 0.000 0.941 11 K CA -0.879 55.391 56.287 -0.029 0.000 0.825 11 K CB 2.357 34.856 32.500 -0.002 0.000 1.119 11 K HN 0.067 nan 8.250 nan 0.000 0.430 12 D N 2.173 122.485 120.400 -0.147 0.000 2.454 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 12 D C -0.407 175.800 176.300 -0.154 0.000 1.129 12 D CA -0.451 53.511 54.000 -0.064 0.000 0.877 12 D CB 0.371 41.151 40.800 -0.034 0.000 1.082 12 D HN 0.344 nan 8.370 nan 0.000 0.537 13 F N 2.244 122.195 119.950 0.002 0.000 2.743 13 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 13 F C 1.144 176.946 175.800 0.003 0.000 1.131 13 F CA -0.238 57.764 58.000 0.002 0.000 1.426 13 F CB 0.143 39.144 39.000 0.002 0.000 1.116 13 F HN 0.224 nan 8.300 nan 0.000 0.583 14 R N 0.212 120.803 120.500 0.151 0.000 3.267 14 R HA -0.180 4.160 4.340 -0.000 0.000 0.254 14 R C 1.032 177.387 176.300 0.091 0.000 0.993 14 R CA 0.771 56.924 56.100 0.088 0.000 0.670 14 R CB -2.834 27.497 30.300 0.051 0.000 1.125 14 R HN 0.441 nan 8.270 nan 0.000 0.434 15 T N -2.559 112.054 114.554 0.099 0.000 3.098 15 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 15 T C 1.238 175.964 174.700 0.043 0.000 1.145 15 T CA 1.168 63.309 62.100 0.069 0.000 1.092 15 T CB -0.048 68.847 68.868 0.045 0.000 0.908 15 T HN 0.472 nan 8.240 nan 0.000 0.526 16 D N 0.166 120.590 120.400 0.041 0.000 2.349 16 D HA 0.003 4.642 4.640 -0.000 0.000 0.215 16 D C 0.845 177.162 176.300 0.027 0.000 1.016 16 D CA 0.109 54.127 54.000 0.029 0.000 0.870 16 D CB -0.169 40.646 40.800 0.026 0.000 0.917 16 D HN 0.551 nan 8.370 nan 0.000 0.524 17 Q N 1.091 120.911 119.800 0.033 0.000 2.394 17 Q HA 0.363 4.703 4.340 -0.000 0.000 0.261 17 Q C -2.709 173.311 176.000 0.033 0.000 1.023 17 Q CA -1.838 53.983 55.803 0.030 0.000 0.720 17 Q CB 1.909 30.664 28.738 0.028 0.000 1.241 17 Q HN -0.074 nan 8.270 nan 0.000 0.483 18 P HA 0.019 nan 4.420 nan 0.000 0.275 18 P C -0.946 176.372 177.300 0.030 0.000 1.228 18 P CA -0.346 62.771 63.100 0.029 0.000 0.786 18 P CB 0.682 32.396 31.700 0.023 0.000 0.927 19 Q N 1.919 121.740 119.800 0.033 0.000 2.349 19 Q HA 0.054 4.394 4.340 -0.000 0.000 0.287 19 Q C -0.471 175.548 176.000 0.031 0.000 1.044 19 Q CA 0.452 56.275 55.803 0.034 0.000 0.918 19 Q CB 0.385 29.144 28.738 0.036 0.000 1.242 19 Q HN 0.299 nan 8.270 nan 0.000 0.405 20 K N 3.345 123.764 120.400 0.032 0.000 2.482 20 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 20 K C -1.246 175.377 176.600 0.038 0.000 0.936 20 K CA -0.841 55.465 56.287 0.032 0.000 0.791 20 K CB 1.076 33.593 32.500 0.028 0.000 1.213 20 K HN 0.660 nan 8.250 nan 0.000 0.428 21 N N 3.143 121.866 118.700 0.039 0.000 2.518 21 N HA 0.157 4.897 4.740 -0.000 0.000 0.266 21 N C -0.347 175.194 175.510 0.052 0.000 1.196 21 N CA 0.125 53.204 53.050 0.049 0.000 0.947 21 N CB 0.562 39.078 38.487 0.048 0.000 1.098 21 N HN 0.464 nan 8.380 nan 0.000 0.450 22 I N 3.222 123.831 120.570 0.065 0.000 2.312 22 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 22 I C -1.639 174.529 176.117 0.085 0.000 1.031 22 I CA -1.696 59.645 61.300 0.068 0.000 1.293 22 I CB 0.603 38.647 38.000 0.074 0.000 1.403 22 I HN 0.275 nan 8.210 nan 0.000 0.484 23 P HA 0.069 nan 4.420 nan 0.000 0.268 23 P C -0.852 176.521 177.300 0.122 0.000 1.205 23 P CA -0.162 62.987 63.100 0.081 0.000 0.771 23 P CB 0.360 32.084 31.700 0.040 0.000 0.858 24 F N 2.177 122.111 119.950 -0.028 0.000 2.405 24 F HA 0.264 4.791 4.527 -0.000 0.000 0.355 24 F C 1.394 177.164 175.800 -0.051 0.000 1.121 24 F CA -0.148 57.824 58.000 -0.047 0.000 1.112 24 F CB 1.071 40.033 39.000 -0.063 0.000 1.126 24 F HN 0.379 nan 8.300 nan 0.000 0.481 25 T N 3.080 117.359 114.554 -0.458 0.000 3.037 25 T HA 0.112 4.462 4.350 -0.000 0.000 0.251 25 T C 0.681 175.165 174.700 -0.360 0.000 1.079 25 T CA -0.168 61.752 62.100 -0.300 0.000 1.067 25 T CB -0.255 68.484 68.868 -0.216 0.000 0.948 25 T HN 0.387 nan 8.240 nan 0.000 0.496 26 L N 3.192 124.034 121.223 -0.636 0.000 2.640 26 L HA 0.154 4.494 4.340 -0.000 0.000 0.280 26 L C 0.564 177.274 176.870 -0.267 0.000 1.229 26 L CA -0.027 54.531 54.840 -0.470 0.000 0.919 26 L CB -0.197 41.540 42.059 -0.536 0.000 1.168 26 L HN 0.233 nan 8.230 nan 0.000 0.496 27 K N 5.132 125.381 120.400 -0.252 0.000 2.473 27 K HA 0.095 4.415 4.320 -0.000 0.000 0.277 27 K C 1.102 177.626 176.600 -0.128 0.000 1.052 27 K CA 0.909 57.092 56.287 -0.173 0.000 1.114 27 K CB -0.263 32.129 32.500 -0.180 0.000 0.869 27 K HN 1.030 nan 8.250 nan 0.000 0.481 28 G N 3.162 111.917 108.800 -0.075 0.000 2.166 28 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 28 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 28 G C 0.378 175.272 174.900 -0.010 0.000 0.986 28 G CA 0.320 45.394 45.100 -0.044 0.000 0.683 28 G HN 0.688 nan 8.290 nan 0.000 0.527 29 C N 0.478 119.799 119.300 0.035 0.000 2.863 29 C HA 0.580 5.040 4.460 -0.000 0.000 0.284 29 C C 2.309 177.419 174.990 0.199 0.000 1.426 29 C CA 0.070 59.156 59.018 0.113 0.000 1.782 29 C CB -0.301 27.557 27.740 0.198 0.000 2.554 29 C HN 0.729 nan 8.230 nan 0.000 0.566 30 G N 0.468 109.351 108.800 0.138 0.000 2.744 30 G HA2 0.285 4.245 3.960 -0.000 0.000 0.211 30 G HA3 0.285 4.245 3.960 -0.000 0.000 0.211 30 G C 0.910 175.842 174.900 0.054 0.000 1.143 30 G CA 0.934 46.122 45.100 0.146 0.000 0.788 30 G HN 0.620 nan 8.290 nan 0.000 0.534 31 A N 0.337 123.167 122.820 0.017 0.000 2.985 31 A HA 0.707 5.027 4.320 -0.000 0.000 0.303 31 A C -0.083 177.483 177.584 -0.030 0.000 1.048 31 A CA -0.419 51.614 52.037 -0.007 0.000 1.016 31 A CB 0.008 19.008 19.000 -0.001 0.000 1.118 31 A HN 0.195 nan 8.150 nan 0.000 0.529 32 L N -0.523 120.658 121.223 -0.069 0.000 2.322 32 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 32 L C 0.033 176.844 176.870 -0.099 0.000 1.012 32 L CA -1.104 53.686 54.840 -0.083 0.000 0.815 32 L CB 1.503 43.501 42.059 -0.101 0.000 1.295 32 L HN 0.361 nan 8.230 nan 0.000 0.438 33 D N -0.108 120.260 120.400 -0.053 0.000 2.378 33 D HA -0.103 4.537 4.640 -0.000 0.000 0.238 33 D C 0.683 176.971 176.300 -0.020 0.000 1.180 33 D CA 0.295 54.291 54.000 -0.008 0.000 0.895 33 D CB 0.801 41.617 40.800 0.027 0.000 1.192 33 D HN 0.410 nan 8.370 nan 0.000 0.438 34 W N 2.634 123.862 121.300 -0.119 0.000 2.290 34 W HA -0.251 4.409 4.660 -0.000 0.000 0.328 34 W C 2.228 178.675 176.519 -0.120 0.000 1.272 34 W CA 2.372 59.638 57.345 -0.131 0.000 1.262 34 W CB -0.695 28.715 29.460 -0.084 0.000 1.151 34 W HN 0.593 nan 8.180 nan 0.000 0.473 35 G N -0.300 108.709 108.800 0.348 0.000 2.442 35 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 35 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 35 G C 1.436 176.325 174.900 -0.018 0.000 1.141 35 G CA 1.151 46.392 45.100 0.235 0.000 0.763 35 G HN 0.395 nan 8.290 nan 0.000 0.554 36 M N -0.078 119.491 119.600 -0.052 0.000 2.099 36 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 36 M C 2.794 178.990 176.300 -0.172 0.000 1.067 36 M CA 1.493 56.743 55.300 -0.083 0.000 1.124 36 M CB -0.117 32.447 32.600 -0.061 0.000 1.353 36 M HN 0.263 nan 8.290 nan 0.000 0.410 37 Q N -1.012 118.578 119.800 -0.349 0.000 2.135 37 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 37 Q C 2.159 177.866 176.000 -0.489 0.000 0.981 37 Q CA 1.895 57.333 55.803 -0.609 0.000 0.856 37 Q CB -0.312 27.711 28.738 -1.192 0.000 0.902 37 Q HN 0.586 nan 8.270 nan 0.000 0.425 38 S N 0.586 115.926 115.700 -0.599 0.000 2.356 38 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 38 S C 1.887 176.373 174.600 -0.189 0.000 1.032 38 S CA 1.021 58.905 58.200 -0.526 0.000 1.005 38 S CB 0.004 62.770 63.200 -0.724 0.000 0.867 38 S HN 0.279 nan 8.310 nan 0.000 0.449 39 R N 0.202 120.634 120.500 -0.114 0.000 2.081 39 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 39 R C 2.395 178.706 176.300 0.017 0.000 1.131 39 R CA 1.546 57.627 56.100 -0.030 0.000 0.960 39 R CB -0.555 29.736 30.300 -0.014 0.000 0.856 39 R HN 0.430 nan 8.270 nan 0.000 0.436 40 L N 0.144 121.401 121.223 0.056 0.000 2.131 40 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 40 L C 2.148 179.178 176.870 0.266 0.000 1.092 40 L CA 1.070 56.036 54.840 0.209 0.000 0.759 40 L CB -0.209 42.005 42.059 0.259 0.000 0.903 40 L HN 0.110 nan 8.230 nan 0.000 0.435 41 S N -0.686 115.126 115.700 0.186 0.000 2.481 41 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 41 S C 1.912 176.559 174.600 0.078 0.000 0.996 41 S CA 0.628 58.925 58.200 0.161 0.000 0.942 41 S CB -0.137 63.143 63.200 0.133 0.000 0.768 41 S HN 0.373 nan 8.310 nan 0.000 0.520 42 R N 0.341 120.863 120.500 0.037 0.000 2.193 42 R HA 0.183 4.523 4.340 -0.000 0.000 0.213 42 R C 1.683 177.965 176.300 -0.030 0.000 1.055 42 R CA 0.766 56.868 56.100 0.003 0.000 0.995 42 R CB -0.196 30.099 30.300 -0.009 0.000 0.893 42 R HN 0.420 nan 8.270 nan 0.000 0.459 43 I N -0.627 119.910 120.570 -0.055 0.000 2.512 43 I HA -0.046 4.124 4.170 -0.000 0.000 0.247 43 I C 0.099 176.003 176.117 -0.355 0.000 1.094 43 I CA 0.559 61.704 61.300 -0.258 0.000 1.427 43 I CB 0.212 37.969 38.000 -0.404 0.000 1.149 43 I HN -0.110 nan 8.210 nan 0.000 0.438 44 F N 2.220 122.183 119.950 0.022 0.000 2.361 44 F HA 0.246 4.773 4.527 -0.000 0.000 0.364 44 F C 0.664 176.473 175.800 0.015 0.000 1.120 44 F CA -0.875 57.137 58.000 0.019 0.000 1.102 44 F CB -0.013 38.979 39.000 -0.013 0.000 1.183 44 F HN -0.001 nan 8.300 nan 0.000 0.476 45 N N 5.672 124.476 118.700 0.173 0.000 2.301 45 N HA -0.070 4.670 4.740 -0.000 0.000 0.267 45 N C -1.758 173.797 175.510 0.074 0.000 1.304 45 N CA -0.623 52.482 53.050 0.092 0.000 0.851 45 N CB 1.157 39.669 38.487 0.043 0.000 1.070 45 N HN 0.230 nan 8.380 nan 0.000 0.483 46 P HA -0.116 nan 4.420 nan 0.000 0.218 46 P C 1.053 178.334 177.300 -0.033 0.000 1.149 46 P CA 1.247 64.332 63.100 -0.025 0.000 0.817 46 P CB 0.299 31.994 31.700 -0.008 0.000 0.785 47 K N -0.358 120.039 120.400 -0.004 0.000 2.002 47 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 47 K C 2.044 178.650 176.600 0.011 0.000 1.048 47 K CA 2.323 58.611 56.287 0.002 0.000 0.930 47 K CB -1.785 30.723 32.500 0.013 0.000 0.714 47 K HN 0.334 nan 8.250 nan 0.000 0.438 48 T N -3.312 111.269 114.554 0.045 0.000 3.037 48 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 48 T C 1.410 176.134 174.700 0.039 0.000 1.073 48 T CA 0.787 62.929 62.100 0.070 0.000 1.091 48 T CB 0.208 69.188 68.868 0.186 0.000 0.935 48 T HN 0.366 nan 8.240 nan 0.000 0.488 49 G N 1.383 110.205 108.800 0.037 0.000 2.153 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 49 G C -0.106 174.857 174.900 0.106 0.000 0.994 49 G CA 0.575 45.676 45.100 0.002 0.000 0.698 49 G HN 0.741 nan 8.290 nan 0.000 0.521 50 K N -1.212 119.306 120.400 0.197 0.000 2.433 50 K HA 0.817 5.137 4.320 -0.000 0.000 0.252 50 K C -0.646 176.079 176.600 0.208 0.000 1.015 50 K CA -0.527 55.871 56.287 0.186 0.000 0.860 50 K CB 2.207 34.664 32.500 -0.071 0.000 1.359 50 K HN 0.097 nan 8.250 nan 0.000 0.452 51 T N 0.190 114.764 114.554 0.033 0.000 2.956 51 T HA 0.405 4.755 4.350 -0.000 0.000 0.312 51 T C -1.723 172.917 174.700 -0.100 0.000 1.151 51 T CA -0.607 61.458 62.100 -0.060 0.000 1.024 51 T CB 1.262 69.914 68.868 -0.359 0.000 1.140 51 T HN 0.187 nan 8.240 nan 0.000 0.473 52 V N 5.781 125.690 119.914 -0.009 0.000 2.328 52 V HA 0.537 4.657 4.120 -0.000 0.000 0.278 52 V C 0.089 176.198 176.094 0.025 0.000 1.021 52 V CA -0.651 61.652 62.300 0.004 0.000 0.838 52 V CB 1.153 33.015 31.823 0.066 0.000 0.999 52 V HN 0.892 nan 8.190 nan 0.000 0.447 53 M N 5.677 125.285 119.600 0.014 0.000 2.294 53 M HA 0.611 5.091 4.480 -0.000 0.000 0.335 53 M C -1.386 174.984 176.300 0.117 0.000 1.079 53 M CA -0.950 54.373 55.300 0.037 0.000 0.982 53 M CB 1.718 34.307 32.600 -0.018 0.000 1.651 53 M HN 0.587 nan 8.290 nan 0.000 0.437 54 L N 5.362 126.702 121.223 0.195 0.000 2.264 54 L HA 0.691 5.031 4.340 -0.000 0.000 0.287 54 L C -0.876 176.261 176.870 0.446 0.000 1.039 54 L CA 0.057 55.091 54.840 0.324 0.000 0.829 54 L CB 0.810 43.094 42.059 0.374 0.000 1.211 54 L HN 0.749 nan 8.230 nan 0.000 0.427 55 A N 5.321 128.397 122.820 0.427 0.000 2.290 55 A HA 0.654 4.974 4.320 -0.000 0.000 0.310 55 A C -0.475 177.526 177.584 0.696 0.000 1.202 55 A CA -0.427 51.835 52.037 0.376 0.000 0.837 55 A CB -0.062 19.076 19.000 0.229 0.000 1.139 55 A HN 0.829 nan 8.150 nan 0.000 0.509 56 F N 0.949 121.101 119.950 0.337 0.000 2.538 56 F HA 0.276 4.803 4.527 -0.000 0.000 0.390 56 F C 0.266 176.249 175.800 0.305 0.000 1.448 56 F CA -0.803 57.399 58.000 0.338 0.000 1.115 56 F CB 0.411 39.459 39.000 0.080 0.000 1.268 56 F HN 0.417 nan 8.300 nan 0.000 0.515 57 D N -0.846 119.651 120.400 0.162 0.000 2.339 57 D HA -0.087 4.553 4.640 -0.000 0.000 0.217 57 D C 1.267 177.749 176.300 0.303 0.000 1.050 57 D CA 0.216 54.291 54.000 0.124 0.000 0.856 57 D CB -0.795 40.031 40.800 0.044 0.000 0.922 57 D HN 0.559 nan 8.370 nan 0.000 0.518 58 H N 0.958 120.132 119.070 0.173 0.000 2.460 58 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 58 H C 2.113 177.338 175.328 -0.171 0.000 1.103 58 H CA 1.233 57.307 56.048 0.044 0.000 1.292 58 H CB -0.196 29.598 29.762 0.055 0.000 1.376 58 H HN 0.355 nan 8.280 nan 0.000 0.531 59 G N 1.245 110.099 108.800 0.091 0.000 2.498 59 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 59 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 59 G C 1.505 176.414 174.900 0.015 0.000 1.119 59 G CA 0.714 45.814 45.100 -0.000 0.000 0.766 59 G HN 0.650 nan 8.290 nan 0.000 0.552 60 Y N 0.738 121.086 120.300 0.081 0.000 2.274 60 Y HA 0.030 4.580 4.550 -0.000 0.000 0.290 60 Y C 1.848 177.882 175.900 0.224 0.000 1.145 60 Y CA 1.176 59.365 58.100 0.148 0.000 1.203 60 Y CB -0.546 38.016 38.460 0.170 0.000 0.984 60 Y HN 0.289 nan 8.280 nan 0.000 0.533 61 F N -1.536 118.175 119.950 -0.399 0.000 2.817 61 F HA 0.442 4.969 4.527 -0.000 0.000 0.333 61 F C 1.226 176.939 175.800 -0.144 0.000 1.085 61 F CA -0.442 57.402 58.000 -0.260 0.000 1.170 61 F CB -0.096 38.671 39.000 -0.390 0.000 1.066 61 F HN -0.041 nan 8.300 nan 0.000 0.564 62 Q N 1.429 120.808 119.800 -0.701 0.000 2.246 62 Q HA 0.403 4.743 4.340 -0.000 0.000 0.222 62 Q C 1.199 177.065 176.000 -0.223 0.000 0.851 62 Q CA 0.214 55.708 55.803 -0.516 0.000 0.945 62 Q CB 1.227 29.569 28.738 -0.660 0.000 1.122 62 Q HN 0.585 nan 8.270 nan 0.000 0.508 63 G N 2.389 111.102 108.800 -0.144 0.000 2.598 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G C -2.591 172.270 174.900 -0.065 0.000 1.302 63 G CA -0.771 44.288 45.100 -0.067 0.000 0.903 63 G HN 0.128 nan 8.290 nan 0.000 0.575 64 P HA 0.398 nan 4.420 nan 0.000 0.273 64 P C 0.051 177.321 177.300 -0.051 0.000 1.319 64 P CA 0.409 63.484 63.100 -0.042 0.000 0.885 64 P CB 0.970 32.653 31.700 -0.028 0.000 1.015 65 T N 2.335 116.851 114.554 -0.064 0.000 2.918 65 T HA 0.258 4.608 4.350 -0.000 0.000 0.283 65 T C 0.045 174.723 174.700 -0.036 0.000 1.001 65 T CA -0.277 61.791 62.100 -0.053 0.000 1.041 65 T CB 0.185 69.017 68.868 -0.059 0.000 1.028 65 T HN 0.163 nan 8.240 nan 0.000 0.511 66 T N 2.973 117.531 114.554 0.005 0.000 2.831 66 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 66 T C 1.405 176.156 174.700 0.085 0.000 0.981 66 T CA 0.937 63.056 62.100 0.031 0.000 1.174 66 T CB -0.053 68.841 68.868 0.044 0.000 0.929 66 T HN 1.073 nan 8.240 nan 0.000 0.532 67 G N 2.799 111.622 108.800 0.037 0.000 2.254 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 67 G C 0.597 175.369 174.900 -0.213 0.000 1.003 67 G CA -0.060 45.072 45.100 0.053 0.000 0.622 67 G HN 0.651 nan 8.290 nan 0.000 0.507 68 L N 0.711 121.777 121.223 -0.262 0.000 2.857 68 L HA 0.334 4.674 4.340 -0.000 0.000 0.249 68 L C 1.975 178.763 176.870 -0.137 0.000 1.172 68 L CA 0.236 54.900 54.840 -0.293 0.000 0.980 68 L CB 0.401 42.255 42.059 -0.341 0.000 1.299 68 L HN 0.145 nan 8.230 nan 0.000 0.535 69 E N 0.775 120.918 120.200 -0.095 0.000 2.085 69 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 69 E C 0.491 177.060 176.600 -0.050 0.000 0.994 69 E CA 1.076 57.442 56.400 -0.056 0.000 0.801 69 E CB 0.085 29.759 29.700 -0.042 0.000 0.743 69 E HN 0.122 nan 8.360 nan 0.000 0.453 70 R N 0.689 121.148 120.500 -0.068 0.000 2.513 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.283 70 R C 0.397 176.644 176.300 -0.088 0.000 1.535 70 R CA -0.204 55.861 56.100 -0.058 0.000 1.315 70 R CB 0.510 30.780 30.300 -0.050 0.000 1.163 70 R HN 0.095 nan 8.270 nan 0.000 0.573 71 I N 1.368 121.895 120.570 -0.071 0.000 2.208 71 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 71 I C 1.883 177.937 176.117 -0.106 0.000 1.097 71 I CA 1.622 62.862 61.300 -0.101 0.000 1.363 71 I CB -0.553 37.466 38.000 0.032 0.000 1.051 71 I HN 0.446 nan 8.210 nan 0.000 0.413 72 D N 0.820 121.197 120.400 -0.039 0.000 2.218 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 72 D C 1.991 178.245 176.300 -0.077 0.000 0.976 72 D CA 1.349 55.333 54.000 -0.028 0.000 0.853 72 D CB -0.294 40.509 40.800 0.005 0.000 0.939 72 D HN 0.413 nan 8.370 nan 0.000 0.481 73 I N -0.553 119.961 120.570 -0.094 0.000 3.136 73 I HA -0.004 4.166 4.170 -0.000 0.000 0.262 73 I C 2.060 178.097 176.117 -0.134 0.000 1.132 73 I CA 0.110 61.353 61.300 -0.095 0.000 1.450 73 I CB -0.048 37.913 38.000 -0.065 0.000 1.315 73 I HN -0.133 nan 8.210 nan 0.000 0.460 74 N N 0.764 119.377 118.700 -0.146 0.000 2.207 74 N HA -0.013 4.727 4.740 -0.000 0.000 0.182 74 N C 1.618 176.997 175.510 -0.219 0.000 1.020 74 N CA 1.284 54.245 53.050 -0.148 0.000 0.858 74 N CB 0.282 38.693 38.487 -0.127 0.000 0.991 74 N HN 0.097 nan 8.380 nan 0.000 0.427 75 I N -0.021 120.348 120.570 -0.335 0.000 3.081 75 I HA 0.195 4.365 4.170 -0.000 0.000 0.274 75 I C 2.083 177.654 176.117 -0.910 0.000 1.178 75 I CA 0.393 61.381 61.300 -0.520 0.000 1.460 75 I CB -1.528 36.099 38.000 -0.622 0.000 1.137 75 I HN 0.031 nan 8.210 nan 0.000 0.443 76 A N 2.320 124.613 122.820 -0.878 0.000 1.958 76 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 76 A C -0.061 177.046 177.584 -0.795 0.000 1.178 76 A CA 1.934 53.284 52.037 -1.145 0.000 0.642 76 A CB -2.017 16.747 19.000 -0.394 0.000 0.816 76 A HN 0.295 nan 8.150 nan 0.000 0.453 77 P HA -0.021 nan 4.420 nan 0.000 0.230 77 P C 1.028 178.251 177.300 -0.128 0.000 1.158 77 P CA 0.587 63.565 63.100 -0.204 0.000 0.769 77 P CB -0.043 31.590 31.700 -0.113 0.000 0.807 78 L N -3.261 117.810 121.223 -0.254 0.000 2.341 78 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 78 L C 1.867 178.773 176.870 0.061 0.000 1.115 78 L CA 0.489 55.309 54.840 -0.034 0.000 0.820 78 L CB -0.826 41.194 42.059 -0.065 0.000 0.944 78 L HN -0.090 nan 8.230 nan 0.000 0.452 79 F N 1.688 121.635 119.950 -0.006 0.000 2.091 79 F HA -0.280 4.247 4.527 -0.000 0.000 0.299 79 F C 2.648 178.435 175.800 -0.022 0.000 1.103 79 F CA 1.623 59.620 58.000 -0.004 0.000 1.228 79 F CB -1.044 37.948 39.000 -0.014 0.000 0.984 79 F HN 0.319 nan 8.300 nan 0.000 0.477 80 E N -0.736 119.504 120.200 0.066 0.000 2.333 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 80 E C 1.365 177.833 176.600 -0.219 0.000 1.007 80 E CA 1.527 57.856 56.400 -0.119 0.000 0.845 80 E CB -0.645 28.907 29.700 -0.247 0.000 0.766 80 E HN 0.515 nan 8.360 nan 0.000 0.507 81 H N 0.414 119.542 119.070 0.096 0.000 2.553 81 H HA 0.369 4.925 4.556 -0.000 0.000 0.265 81 H C 0.596 175.985 175.328 0.101 0.000 0.964 81 H CA 0.508 56.608 56.048 0.086 0.000 1.156 81 H CB 0.344 30.149 29.762 0.072 0.000 1.411 81 H HN 0.233 nan 8.280 nan 0.000 0.558 82 A N 0.816 123.752 122.820 0.194 0.000 2.293 82 A HA 0.176 4.496 4.320 -0.000 0.000 0.302 82 A C 0.636 178.289 177.584 0.116 0.000 1.119 82 A CA -0.527 51.612 52.037 0.170 0.000 0.823 82 A CB 0.920 20.044 19.000 0.205 0.000 1.097 82 A HN 0.021 nan 8.150 nan 0.000 0.491 83 D N -0.537 119.921 120.400 0.098 0.000 2.137 83 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 83 D C 0.506 176.818 176.300 0.021 0.000 0.970 83 D CA 1.918 55.951 54.000 0.054 0.000 0.837 83 D CB 0.254 41.092 40.800 0.062 0.000 0.981 83 D HN 0.385 nan 8.370 nan 0.000 0.475 84 V N 0.368 120.297 119.914 0.025 0.000 2.888 84 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 84 V C -1.600 174.526 176.094 0.054 0.000 1.114 84 V CA -0.893 61.406 62.300 -0.001 0.000 0.940 84 V CB 1.999 33.776 31.823 -0.077 0.000 1.021 84 V HN -0.095 nan 8.190 nan 0.000 0.426 85 L N 5.977 127.226 121.223 0.044 0.000 2.325 85 L HA 0.653 4.992 4.340 -0.000 0.000 0.279 85 L C -0.187 176.662 176.870 -0.035 0.000 1.054 85 L CA -0.487 54.420 54.840 0.111 0.000 0.804 85 L CB 1.673 43.786 42.059 0.090 0.000 1.200 85 L HN 0.794 nan 8.230 nan 0.000 0.436 86 M N 4.730 124.266 119.600 -0.107 0.000 2.142 86 M HA 0.593 5.073 4.480 -0.000 0.000 0.299 86 M C -0.816 175.150 176.300 -0.557 0.000 0.960 86 M CA -0.173 54.982 55.300 -0.241 0.000 0.920 86 M CB 1.199 33.728 32.600 -0.119 0.000 1.541 86 M HN 0.923 nan 8.290 nan 0.000 0.429 87 C N 0.221 119.234 119.300 -0.479 0.000 3.272 87 C HA 0.881 5.341 4.460 -0.000 0.000 0.363 87 C C 0.232 175.074 174.990 -0.246 0.000 1.514 87 C CA -0.163 58.550 59.018 -0.507 0.000 1.185 87 C CB 1.254 28.473 27.740 -0.868 0.000 1.716 87 C HN 0.950 nan 8.230 nan 0.000 0.440 88 T N -1.263 113.199 114.554 -0.152 0.000 2.874 88 T HA 0.453 4.803 4.350 -0.000 0.000 0.281 88 T C 1.091 175.753 174.700 -0.063 0.000 0.994 88 T CA 0.034 62.083 62.100 -0.084 0.000 1.015 88 T CB 0.875 69.736 68.868 -0.010 0.000 1.028 88 T HN 1.137 nan 8.240 nan 0.000 0.523 89 R N 0.402 120.873 120.500 -0.048 0.000 2.148 89 R HA 0.089 4.429 4.340 -0.000 0.000 0.227 89 R C 2.193 178.488 176.300 -0.007 0.000 1.103 89 R CA 1.246 57.327 56.100 -0.032 0.000 0.983 89 R CB -1.099 29.183 30.300 -0.030 0.000 0.874 89 R HN 0.702 nan 8.270 nan 0.000 0.451 90 G N 1.862 110.667 108.800 0.007 0.000 2.404 90 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 90 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 90 G C 1.421 176.345 174.900 0.040 0.000 1.174 90 G CA 0.474 45.589 45.100 0.026 0.000 0.780 90 G HN 0.122 nan 8.290 nan 0.000 0.537 91 I N 0.525 121.127 120.570 0.053 0.000 2.202 91 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 91 I C 2.676 178.846 176.117 0.088 0.000 1.091 91 I CA 0.557 61.914 61.300 0.095 0.000 1.368 91 I CB -1.117 36.970 38.000 0.145 0.000 1.058 91 I HN 0.100 nan 8.210 nan 0.000 0.410 92 L N 1.039 122.284 121.223 0.037 0.000 1.971 92 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 92 L C 2.767 179.647 176.870 0.018 0.000 1.072 92 L CA 2.014 56.861 54.840 0.011 0.000 0.758 92 L CB -0.615 41.425 42.059 -0.033 0.000 0.889 92 L HN 0.133 nan 8.230 nan 0.000 0.433 93 R N -1.104 119.404 120.500 0.015 0.000 2.092 93 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 93 R C 2.365 178.681 176.300 0.027 0.000 1.119 93 R CA 1.409 57.517 56.100 0.014 0.000 0.970 93 R CB -0.294 30.012 30.300 0.009 0.000 0.864 93 R HN 0.668 nan 8.270 nan 0.000 0.440 94 S N -0.202 115.522 115.700 0.039 0.000 2.388 94 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 94 S C 1.831 176.466 174.600 0.058 0.000 1.034 94 S CA 0.939 59.166 58.200 0.044 0.000 0.963 94 S CB 0.099 63.326 63.200 0.045 0.000 0.827 94 S HN 0.223 nan 8.310 nan 0.000 0.481 95 V N -1.830 118.135 119.914 0.085 0.000 3.382 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.296 95 V C -0.056 176.138 176.094 0.166 0.000 1.529 95 V CA -0.514 61.854 62.300 0.113 0.000 1.048 95 V CB 0.327 32.220 31.823 0.117 0.000 0.878 95 V HN 0.234 nan 8.190 nan 0.000 0.442 96 V N 3.879 123.870 119.914 0.129 0.000 2.334 96 V HA 0.429 4.549 4.120 -0.000 0.000 0.267 96 V C -2.254 173.855 176.094 0.025 0.000 1.040 96 V CA -1.510 60.827 62.300 0.062 0.000 0.866 96 V CB 0.721 32.494 31.823 -0.084 0.000 1.019 96 V HN 0.348 nan 8.190 nan 0.000 0.468 97 P HA 0.114 nan 4.420 nan 0.000 0.264 97 P C -1.787 175.516 177.300 0.004 0.000 1.193 97 P CA -1.106 62.025 63.100 0.051 0.000 0.763 97 P CB 0.263 32.014 31.700 0.086 0.000 0.810 98 P HA -0.174 nan 4.420 nan 0.000 0.221 98 P C 0.944 178.239 177.300 -0.009 0.000 1.145 98 P CA 1.211 64.303 63.100 -0.014 0.000 0.795 98 P CB -0.187 31.509 31.700 -0.007 0.000 0.775 99 A N -0.305 122.519 122.820 0.007 0.000 2.172 99 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 99 A C 2.111 179.704 177.584 0.014 0.000 1.154 99 A CA 1.505 53.549 52.037 0.012 0.000 0.701 99 A CB -1.650 17.362 19.000 0.020 0.000 0.789 99 A HN 0.170 nan 8.150 nan 0.000 0.465 100 T N 0.489 115.050 114.554 0.012 0.000 2.778 100 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 100 T C 1.115 175.815 174.700 -0.001 0.000 1.050 100 T CA 1.402 63.513 62.100 0.017 0.000 1.137 100 T CB -0.452 68.383 68.868 -0.056 0.000 0.860 100 T HN 0.714 nan 8.240 nan 0.000 0.468 101 N N 0.907 119.597 118.700 -0.016 0.000 2.725 101 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 101 N C -0.668 174.833 175.510 -0.014 0.000 1.031 101 N CA 0.420 53.463 53.050 -0.012 0.000 0.720 101 N CB -0.718 37.768 38.487 -0.001 0.000 0.930 101 N HN 0.240 nan 8.380 nan 0.000 0.543 102 R N 0.347 120.828 120.500 -0.032 0.000 2.621 102 R HA 0.623 4.963 4.340 -0.000 0.000 0.292 102 R C -2.398 173.878 176.300 -0.041 0.000 0.969 102 R CA -1.960 54.123 56.100 -0.027 0.000 0.887 102 R CB 0.991 31.277 30.300 -0.024 0.000 1.180 102 R HN 0.029 nan 8.270 nan 0.000 0.450 103 P HA 0.010 nan 4.420 nan 0.000 0.265 103 P C -0.885 176.382 177.300 -0.055 0.000 1.193 103 P CA -0.217 62.858 63.100 -0.041 0.000 0.765 103 P CB 0.526 32.200 31.700 -0.044 0.000 0.823 104 V N 1.436 121.312 119.914 -0.063 0.000 2.604 104 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 104 V C -0.588 175.457 176.094 -0.082 0.000 1.043 104 V CA -0.886 61.365 62.300 -0.081 0.000 0.888 104 V CB 2.232 33.998 31.823 -0.096 0.000 0.995 104 V HN 0.168 nan 8.190 nan 0.000 0.429 105 V N 6.240 126.096 119.914 -0.097 0.000 2.347 105 V HA 0.433 4.553 4.120 -0.000 0.000 0.280 105 V C 0.124 176.148 176.094 -0.117 0.000 1.021 105 V CA -0.406 61.837 62.300 -0.096 0.000 0.847 105 V CB 1.273 33.039 31.823 -0.094 0.000 0.990 105 V HN 0.832 nan 8.190 nan 0.000 0.444 106 L N 4.911 126.071 121.223 -0.105 0.000 2.305 106 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 106 L C 0.611 177.400 176.870 -0.135 0.000 1.085 106 L CA -0.631 54.138 54.840 -0.120 0.000 0.813 106 L CB 1.005 43.006 42.059 -0.096 0.000 1.157 106 L HN 0.591 nan 8.230 nan 0.000 0.436 107 R N 3.524 123.925 120.500 -0.166 0.000 2.458 107 R HA 0.170 4.510 4.340 -0.000 0.000 0.303 107 R C 0.110 176.283 176.300 -0.213 0.000 1.013 107 R CA 0.517 56.485 56.100 -0.221 0.000 1.026 107 R CB 0.616 30.750 30.300 -0.277 0.000 0.948 107 R HN 0.682 nan 8.270 nan 0.000 0.417 108 A N 3.312 126.011 122.820 -0.201 0.000 2.589 108 A HA 0.267 4.587 4.320 -0.000 0.000 0.283 108 A C -0.347 177.143 177.584 -0.157 0.000 1.187 108 A CA 0.135 52.081 52.037 -0.151 0.000 0.957 108 A CB -0.085 18.853 19.000 -0.103 0.000 1.175 108 A HN 0.782 nan 8.150 nan 0.000 0.532 109 S N -1.779 113.774 115.700 -0.245 0.000 2.671 109 S HA 0.954 5.424 4.470 -0.000 0.000 0.299 109 S C 0.092 174.545 174.600 -0.245 0.000 1.116 109 S CA -0.163 57.924 58.200 -0.188 0.000 0.912 109 S CB 1.940 65.064 63.200 -0.126 0.000 1.130 109 S HN 1.568 nan 8.310 nan 0.000 0.501 110 G N -0.713 108.066 108.800 -0.034 0.000 2.360 110 G HA2 0.600 4.560 3.960 -0.000 0.000 0.276 110 G HA3 0.600 4.560 3.960 -0.000 0.000 0.276 110 G C 0.050 175.024 174.900 0.124 0.000 1.256 110 G CA 0.320 45.508 45.100 0.146 0.000 0.890 110 G HN 2.124 nan 8.290 nan 0.000 0.486 111 A N -1.087 121.817 122.820 0.140 0.000 3.080 111 A HA -0.117 4.203 4.320 -0.000 0.000 0.254 111 A C 0.559 178.173 177.584 0.051 0.000 1.277 111 A CA 2.036 54.117 52.037 0.074 0.000 1.065 111 A CB -2.533 16.480 19.000 0.022 0.000 1.160 111 A HN 2.455 nan 8.150 nan 0.000 0.886 112 N N 0.180 118.938 118.700 0.096 0.000 2.518 112 N HA 0.813 5.553 4.740 -0.000 0.000 0.284 112 N C -0.229 175.360 175.510 0.133 0.000 1.230 112 N CA 0.149 53.230 53.050 0.052 0.000 0.941 112 N CB 1.506 39.980 38.487 -0.022 0.000 1.219 112 N HN 1.316 nan 8.380 nan 0.000 0.560 113 S N -2.033 113.742 115.700 0.125 0.000 2.643 113 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 113 S C 0.880 175.599 174.600 0.198 0.000 1.166 113 S CA -0.737 57.579 58.200 0.194 0.000 0.815 113 S CB -0.014 63.252 63.200 0.110 0.000 1.139 113 S HN 0.634 nan 8.310 nan 0.000 0.472 114 I N -0.768 119.919 120.570 0.195 0.000 2.756 114 I HA 0.121 4.291 4.170 -0.000 0.000 0.262 114 I C 1.229 177.397 176.117 0.085 0.000 1.225 114 I CA 0.991 62.381 61.300 0.150 0.000 1.472 114 I CB -0.558 37.487 38.000 0.075 0.000 1.094 114 I HN 0.522 nan 8.210 nan 0.000 0.454 115 L N 1.003 122.265 121.223 0.065 0.000 2.592 115 L HA 0.428 4.768 4.340 -0.000 0.000 0.227 115 L C 1.024 177.918 176.870 0.040 0.000 1.127 115 L CA 0.014 54.880 54.840 0.044 0.000 0.884 115 L CB -0.324 41.755 42.059 0.034 0.000 1.065 115 L HN 0.444 nan 8.230 nan 0.000 0.457 116 A N -0.414 122.432 122.820 0.044 0.000 2.525 116 A HA 0.483 4.803 4.320 -0.000 0.000 0.291 116 A C -0.941 176.658 177.584 0.025 0.000 1.268 116 A CA -0.504 51.553 52.037 0.032 0.000 0.712 116 A CB 0.801 19.815 19.000 0.023 0.000 1.320 116 A HN 0.021 nan 8.150 nan 0.000 0.456 117 E N -0.273 119.943 120.200 0.026 0.000 2.480 117 E HA 0.148 4.498 4.350 -0.000 0.000 0.258 117 E C 0.461 177.028 176.600 -0.055 0.000 0.984 117 E CA 0.013 56.426 56.400 0.022 0.000 0.930 117 E CB 0.499 30.275 29.700 0.126 0.000 0.936 117 E HN 0.567 nan 8.360 nan 0.000 0.466 118 L N 3.963 125.121 121.223 -0.108 0.000 2.093 118 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 118 L C 1.929 178.497 176.870 -0.503 0.000 1.085 118 L CA 2.141 56.847 54.840 -0.223 0.000 0.755 118 L CB -0.452 41.506 42.059 -0.168 0.000 0.904 118 L HN 0.731 nan 8.230 nan 0.000 0.435 119 S N -1.475 113.843 115.700 -0.638 0.000 2.607 119 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 119 S C 1.198 175.578 174.600 -0.368 0.000 0.969 119 S CA 0.140 57.708 58.200 -1.054 0.000 0.927 119 S CB -0.874 61.918 63.200 -0.680 0.000 0.772 119 S HN 0.455 nan 8.310 nan 0.000 0.533 120 N N 3.009 121.521 118.700 -0.315 0.000 3.103 120 N HA 0.146 4.885 4.740 -0.000 0.000 0.305 120 N C -0.751 174.598 175.510 -0.270 0.000 1.232 120 N CA 0.143 52.868 53.050 -0.543 0.000 1.190 120 N CB -0.380 37.718 38.487 -0.648 0.000 1.461 120 N HN 0.576 nan 8.380 nan 0.000 0.538 121 E N -0.003 120.127 120.200 -0.118 0.000 2.202 121 E HA 0.683 5.033 4.350 -0.000 0.000 0.272 121 E C -0.856 175.736 176.600 -0.014 0.000 0.951 121 E CA -0.941 55.460 56.400 0.002 0.000 0.813 121 E CB 1.620 31.406 29.700 0.144 0.000 1.151 121 E HN 0.424 nan 8.360 nan 0.000 0.398 122 A N 1.729 124.543 122.820 -0.010 0.000 2.387 122 A HA 0.532 4.852 4.320 -0.000 0.000 0.303 122 A C -0.659 176.915 177.584 -0.017 0.000 1.145 122 A CA -0.677 51.351 52.037 -0.015 0.000 0.801 122 A CB 1.095 20.082 19.000 -0.022 0.000 1.342 122 A HN 0.390 nan 8.150 nan 0.000 0.440 123 V N 0.837 120.737 119.914 -0.023 0.000 2.585 123 V HA 0.317 4.437 4.120 -0.000 0.000 0.296 123 V C 1.216 177.289 176.094 -0.035 0.000 1.035 123 V CA 1.105 63.384 62.300 -0.035 0.000 1.084 123 V CB 0.870 32.674 31.823 -0.031 0.000 0.953 123 V HN 1.155 nan 8.190 nan 0.000 0.483 124 A N 5.647 128.436 122.820 -0.052 0.000 2.431 124 A HA 0.604 4.924 4.320 -0.000 0.000 0.239 124 A C 0.042 177.600 177.584 -0.043 0.000 1.230 124 A CA 0.111 52.121 52.037 -0.044 0.000 0.928 124 A CB 0.042 19.006 19.000 -0.060 0.000 1.006 124 A HN 0.897 nan 8.150 nan 0.000 0.520 125 L N -2.823 118.372 121.223 -0.047 0.000 2.505 125 L HA 0.710 5.050 4.340 -0.000 0.000 0.259 125 L C -0.361 176.489 176.870 -0.033 0.000 0.952 125 L CA -0.967 53.851 54.840 -0.038 0.000 0.840 125 L CB 0.923 42.955 42.059 -0.045 0.000 1.358 125 L HN 0.087 nan 8.230 nan 0.000 0.409 126 S N 1.537 117.222 115.700 -0.025 0.000 2.580 126 S HA 0.355 4.825 4.470 -0.000 0.000 0.274 126 S C 1.100 175.686 174.600 -0.023 0.000 1.329 126 S CA -0.232 57.955 58.200 -0.021 0.000 1.036 126 S CB 0.883 64.074 63.200 -0.015 0.000 0.919 126 S HN 0.887 nan 8.310 nan 0.000 0.515 127 M N 1.667 121.254 119.600 -0.021 0.000 2.149 127 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 127 M C 1.489 177.779 176.300 -0.016 0.000 1.064 127 M CA 1.926 57.214 55.300 -0.020 0.000 1.102 127 M CB -1.399 31.190 32.600 -0.017 0.000 1.369 127 M HN 0.992 nan 8.290 nan 0.000 0.408 128 D N -0.318 120.074 120.400 -0.014 0.000 2.192 128 D HA -0.271 4.369 4.640 -0.000 0.000 0.189 128 D C 1.621 177.914 176.300 -0.012 0.000 1.007 128 D CA 2.212 56.205 54.000 -0.011 0.000 0.859 128 D CB -0.304 40.490 40.800 -0.010 0.000 0.936 128 D HN 0.540 nan 8.370 nan 0.000 0.447 129 D N -1.363 119.028 120.400 -0.015 0.000 2.249 129 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 129 D C 1.907 178.194 176.300 -0.021 0.000 0.962 129 D CA 1.108 55.098 54.000 -0.016 0.000 0.860 129 D CB -0.314 40.476 40.800 -0.017 0.000 0.955 129 D HN 0.276 nan 8.370 nan 0.000 0.505 130 A N 0.005 122.810 122.820 -0.025 0.000 1.883 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 130 A C 2.467 180.038 177.584 -0.022 0.000 1.186 130 A CA 1.641 53.661 52.037 -0.029 0.000 0.624 130 A CB -0.894 18.086 19.000 -0.032 0.000 0.822 130 A HN 0.186 nan 8.150 nan 0.000 0.444 131 V N -0.014 119.890 119.914 -0.016 0.000 2.295 131 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 131 V C 2.649 178.738 176.094 -0.009 0.000 1.049 131 V CA 2.298 64.592 62.300 -0.010 0.000 1.024 131 V CB -0.800 31.020 31.823 -0.006 0.000 0.648 131 V HN 0.696 nan 8.190 nan 0.000 0.447 132 R N -0.147 120.347 120.500 -0.010 0.000 2.117 132 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 132 R C 1.914 178.207 176.300 -0.011 0.000 1.143 132 R CA 1.648 57.743 56.100 -0.009 0.000 0.968 132 R CB -0.238 30.056 30.300 -0.009 0.000 0.863 132 R HN 0.477 nan 8.270 nan 0.000 0.444 133 L N 0.620 121.833 121.223 -0.016 0.000 2.591 133 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 133 L C 0.341 177.198 176.870 -0.022 0.000 1.133 133 L CA -0.040 54.788 54.840 -0.021 0.000 0.880 133 L CB -0.201 41.841 42.059 -0.028 0.000 1.033 133 L HN 0.328 nan 8.230 nan 0.000 0.450 134 N N 0.199 118.889 118.700 -0.016 0.000 2.735 134 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 134 N C -0.137 175.362 175.510 -0.019 0.000 1.083 134 N CA 0.663 53.706 53.050 -0.012 0.000 0.703 134 N CB -1.076 37.406 38.487 -0.009 0.000 1.005 134 N HN 0.269 nan 8.380 nan 0.000 0.550 135 S N -0.802 114.882 115.700 -0.026 0.000 2.584 135 S HA 0.124 4.594 4.470 -0.000 0.000 0.270 135 S C 1.498 176.083 174.600 -0.026 0.000 1.346 135 S CA -0.099 58.081 58.200 -0.034 0.000 1.018 135 S CB 1.294 64.469 63.200 -0.041 0.000 0.899 135 S HN 0.450 nan 8.310 nan 0.000 0.542 136 C N 0.942 120.222 119.300 -0.033 0.000 2.674 136 C HA 0.644 5.104 4.460 -0.000 0.000 0.276 136 C C 1.189 176.165 174.990 -0.022 0.000 1.300 136 C CA 0.350 59.353 59.018 -0.025 0.000 1.732 136 C CB -1.370 26.349 27.740 -0.034 0.000 2.076 136 C HN 0.943 nan 8.230 nan 0.000 0.548 137 A N -0.242 122.558 122.820 -0.034 0.000 2.566 137 A HA 0.643 4.963 4.320 -0.000 0.000 0.290 137 A C -1.301 176.255 177.584 -0.046 0.000 1.071 137 A CA -0.092 51.927 52.037 -0.030 0.000 0.658 137 A CB 0.517 19.505 19.000 -0.021 0.000 1.285 137 A HN 0.666 nan 8.150 nan 0.000 0.427 138 V N -2.259 117.627 119.914 -0.046 0.000 2.823 138 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 138 V C -0.048 176.006 176.094 -0.067 0.000 1.072 138 V CA -0.255 62.008 62.300 -0.062 0.000 0.937 138 V CB 1.206 32.995 31.823 -0.056 0.000 1.013 138 V HN 2.373 nan 8.190 nan 0.000 0.430 139 A N 2.648 125.413 122.820 -0.090 0.000 2.386 139 A HA 1.064 5.384 4.320 -0.000 0.000 0.311 139 A C -0.173 177.340 177.584 -0.118 0.000 1.068 139 A CA -0.186 51.793 52.037 -0.096 0.000 0.743 139 A CB 1.666 20.605 19.000 -0.103 0.000 1.258 139 A HN 2.441 nan 8.150 nan 0.000 0.429 140 A N 1.513 124.271 122.820 -0.104 0.000 2.539 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 140 A C -1.029 176.486 177.584 -0.115 0.000 1.073 140 A CA -0.650 51.320 52.037 -0.112 0.000 0.700 140 A CB 1.163 20.113 19.000 -0.084 0.000 1.296 140 A HN 0.730 nan 8.150 nan 0.000 0.405 141 Q N 0.726 120.446 119.800 -0.135 0.000 2.304 141 Q HA 0.327 4.667 4.340 -0.000 0.000 0.260 141 Q C -0.366 175.474 176.000 -0.267 0.000 0.965 141 Q CA -0.140 55.505 55.803 -0.263 0.000 0.898 141 Q CB 1.775 30.250 28.738 -0.440 0.000 1.196 141 Q HN 0.586 nan 8.270 nan 0.000 0.402 142 V N 4.187 123.941 119.914 -0.266 0.000 2.472 142 V HA 0.259 4.379 4.120 -0.000 0.000 0.290 142 V C -1.255 174.695 176.094 -0.240 0.000 1.037 142 V CA -0.407 61.801 62.300 -0.155 0.000 0.908 142 V CB 0.641 32.426 31.823 -0.063 0.000 0.985 142 V HN 0.699 nan 8.190 nan 0.000 0.454 143 Y N 6.553 126.912 120.300 0.099 0.000 2.635 143 Y HA 0.460 5.010 4.550 -0.000 0.000 0.373 143 Y C 0.490 176.476 175.900 0.144 0.000 1.000 143 Y CA -1.041 57.139 58.100 0.134 0.000 1.219 143 Y CB 0.264 38.795 38.460 0.118 0.000 1.294 143 Y HN 0.387 nan 8.280 nan 0.000 0.612 144 I N 1.164 121.880 120.570 0.242 0.000 2.826 144 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 144 I C 1.461 177.754 176.117 0.293 0.000 1.213 144 I CA 1.211 62.628 61.300 0.195 0.000 1.436 144 I CB -0.162 37.864 38.000 0.044 0.000 1.348 144 I HN 0.815 nan 8.210 nan 0.000 0.570 145 G N 4.501 113.423 108.800 0.203 0.000 2.199 145 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 145 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 145 G C 0.536 175.501 174.900 0.108 0.000 0.982 145 G CA 0.366 45.564 45.100 0.163 0.000 0.632 145 G HN 0.593 nan 8.290 nan 0.000 0.529 146 S N -0.665 115.119 115.700 0.139 0.000 2.707 146 S HA 0.480 4.950 4.470 -0.000 0.000 0.276 146 S C 1.260 175.865 174.600 0.008 0.000 1.179 146 S CA 0.301 58.545 58.200 0.073 0.000 0.992 146 S CB 1.760 65.012 63.200 0.087 0.000 1.030 146 S HN 0.411 nan 8.310 nan 0.000 0.554 147 E N -0.175 119.981 120.200 -0.073 0.000 2.085 147 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 147 E C -0.094 176.290 176.600 -0.360 0.000 0.994 147 E CA 1.547 57.799 56.400 -0.246 0.000 0.801 147 E CB -0.069 29.420 29.700 -0.353 0.000 0.743 147 E HN 0.698 nan 8.360 nan 0.000 0.453 148 Y N 0.542 120.843 120.300 0.002 0.000 2.746 148 Y HA 0.162 4.712 4.550 -0.000 0.000 0.312 148 Y C 1.466 177.428 175.900 0.104 0.000 1.117 148 Y CA -0.160 57.964 58.100 0.041 0.000 1.324 148 Y CB 0.047 38.507 38.460 -0.001 0.000 1.173 148 Y HN 0.140 nan 8.280 nan 0.000 0.529 149 E N 0.308 120.629 120.200 0.201 0.000 2.065 149 E HA -0.378 3.972 4.350 -0.000 0.000 0.201 149 E C 1.719 178.441 176.600 0.203 0.000 1.016 149 E CA 2.123 58.648 56.400 0.210 0.000 0.818 149 E CB -0.077 29.717 29.700 0.156 0.000 0.749 149 E HN 0.688 nan 8.360 nan 0.000 0.453 150 H N 0.120 119.248 119.070 0.097 0.000 2.265 150 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 150 H C 2.187 177.573 175.328 0.098 0.000 1.084 150 H CA 2.564 58.660 56.048 0.080 0.000 1.261 150 H CB -0.303 29.494 29.762 0.058 0.000 1.360 150 H HN 0.131 nan 8.280 nan 0.000 0.487 151 Q N 0.327 120.220 119.800 0.156 0.000 2.135 151 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 151 Q C 2.563 178.591 176.000 0.046 0.000 0.981 151 Q CA 2.056 57.905 55.803 0.077 0.000 0.856 151 Q CB -0.564 28.272 28.738 0.164 0.000 0.902 151 Q HN 0.607 nan 8.270 nan 0.000 0.425 152 S N -0.923 114.850 115.700 0.122 0.000 2.402 152 S HA -0.100 4.369 4.470 -0.000 0.000 0.229 152 S C 1.952 176.573 174.600 0.034 0.000 1.021 152 S CA 1.172 59.446 58.200 0.123 0.000 0.974 152 S CB -0.511 62.846 63.200 0.262 0.000 0.800 152 S HN 0.468 nan 8.310 nan 0.000 0.484 153 I N 1.463 122.034 120.570 0.002 0.000 2.353 153 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 153 I C 2.673 178.744 176.117 -0.076 0.000 1.119 153 I CA 1.008 62.285 61.300 -0.038 0.000 1.417 153 I CB -0.292 37.683 38.000 -0.041 0.000 1.078 153 I HN 0.253 nan 8.210 nan 0.000 0.421 154 K N 0.897 121.217 120.400 -0.133 0.000 2.063 154 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 154 K C 1.892 178.454 176.600 -0.064 0.000 1.048 154 K CA 1.603 57.816 56.287 -0.125 0.000 0.928 154 K CB -0.306 32.094 32.500 -0.167 0.000 0.713 154 K HN 0.282 nan 8.250 nan 0.000 0.442 155 N N 1.075 119.750 118.700 -0.042 0.000 2.094 155 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 155 N C 1.705 177.194 175.510 -0.036 0.000 1.023 155 N CA 1.136 54.168 53.050 -0.030 0.000 0.857 155 N CB -0.261 38.217 38.487 -0.015 0.000 1.013 155 N HN 0.113 nan 8.380 nan 0.000 0.426 156 I N 1.157 121.705 120.570 -0.037 0.000 2.179 156 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 156 I C 2.226 178.322 176.117 -0.035 0.000 1.088 156 I CA 0.720 61.997 61.300 -0.038 0.000 1.357 156 I CB -0.992 36.985 38.000 -0.037 0.000 1.051 156 I HN 0.076 nan 8.210 nan 0.000 0.409 157 I N 0.432 120.979 120.570 -0.038 0.000 2.151 157 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 157 I C 2.746 178.845 176.117 -0.029 0.000 1.080 157 I CA 1.529 62.809 61.300 -0.034 0.000 1.339 157 I CB -0.393 37.582 38.000 -0.040 0.000 1.039 157 I HN 0.353 nan 8.210 nan 0.000 0.409 158 Q N 0.944 120.726 119.800 -0.031 0.000 2.084 158 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 158 Q C 2.370 178.355 176.000 -0.025 0.000 0.978 158 Q CA 1.617 57.404 55.803 -0.026 0.000 0.844 158 Q CB -0.036 28.686 28.738 -0.026 0.000 0.898 158 Q HN 0.517 nan 8.270 nan 0.000 0.426 159 L N -0.281 120.924 121.223 -0.029 0.000 2.093 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 159 L C 2.386 179.241 176.870 -0.025 0.000 1.085 159 L CA 0.582 55.404 54.840 -0.029 0.000 0.755 159 L CB -0.309 41.728 42.059 -0.036 0.000 0.904 159 L HN 0.122 nan 8.230 nan 0.000 0.435 160 V N -0.411 119.489 119.914 -0.024 0.000 2.295 160 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 160 V C 2.142 178.226 176.094 -0.017 0.000 1.049 160 V CA 1.848 64.136 62.300 -0.020 0.000 1.024 160 V CB -0.508 31.303 31.823 -0.020 0.000 0.648 160 V HN 0.396 nan 8.190 nan 0.000 0.447 161 D N 0.564 120.954 120.400 -0.017 0.000 2.106 161 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 161 D C 2.204 178.497 176.300 -0.012 0.000 0.997 161 D CA 1.946 55.938 54.000 -0.013 0.000 0.834 161 D CB -0.375 40.417 40.800 -0.013 0.000 0.956 161 D HN 0.436 nan 8.370 nan 0.000 0.448 162 A N 0.326 123.137 122.820 -0.014 0.000 1.930 162 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 162 A C 2.349 179.926 177.584 -0.012 0.000 1.175 162 A CA 1.956 53.986 52.037 -0.013 0.000 0.627 162 A CB -0.928 18.063 19.000 -0.015 0.000 0.815 162 A HN 0.307 nan 8.150 nan 0.000 0.443 163 G N -0.809 107.983 108.800 -0.014 0.000 2.418 163 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 163 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 163 G C 1.470 176.365 174.900 -0.008 0.000 1.158 163 G CA 1.195 46.288 45.100 -0.012 0.000 0.771 163 G HN 0.321 nan 8.290 nan 0.000 0.545 164 M N 0.737 120.332 119.600 -0.009 0.000 2.213 164 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 164 M C 2.258 178.556 176.300 -0.004 0.000 1.062 164 M CA 0.989 56.285 55.300 -0.007 0.000 1.105 164 M CB -0.796 31.799 32.600 -0.008 0.000 1.385 164 M HN 0.230 nan 8.290 nan 0.000 0.417 165 K N -0.815 119.583 120.400 -0.004 0.000 2.442 165 K HA -0.041 4.278 4.320 -0.000 0.000 0.198 165 K C 1.549 178.149 176.600 0.001 0.000 1.044 165 K CA 0.729 57.014 56.287 -0.002 0.000 0.948 165 K CB 0.258 32.756 32.500 -0.004 0.000 0.762 165 K HN 0.182 nan 8.250 nan 0.000 0.472 166 V N -1.087 118.828 119.914 0.002 0.000 3.392 166 V HA 0.120 4.240 4.120 -0.000 0.000 0.285 166 V C 0.652 176.752 176.094 0.010 0.000 1.582 166 V CA 0.601 62.903 62.300 0.005 0.000 1.034 166 V CB 1.211 33.034 31.823 -0.000 0.000 0.846 166 V HN 0.451 nan 8.190 nan 0.000 0.431 167 G N 1.289 110.094 108.800 0.008 0.000 2.136 167 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.242 167 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.242 167 G C -0.048 174.854 174.900 0.003 0.000 0.989 167 G CA 0.531 45.637 45.100 0.011 0.000 0.682 167 G HN 0.425 nan 8.290 nan 0.000 0.522 168 M N 1.725 121.324 119.600 -0.002 0.000 2.113 168 M HA 0.618 5.098 4.480 -0.000 0.000 0.352 168 M C -2.299 173.996 176.300 -0.007 0.000 1.170 168 M CA -2.698 52.599 55.300 -0.005 0.000 1.053 168 M CB 1.169 33.763 32.600 -0.010 0.000 1.601 168 M HN -0.048 nan 8.290 nan 0.000 0.459 169 P HA 0.263 nan 4.420 nan 0.000 0.275 169 P C -1.165 176.133 177.300 -0.003 0.000 1.228 169 P CA -0.302 62.801 63.100 0.005 0.000 0.786 169 P CB 0.594 32.310 31.700 0.027 0.000 0.927 170 T N 3.096 117.647 114.554 -0.005 0.000 2.794 170 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 170 T C -0.061 174.633 174.700 -0.010 0.000 0.987 170 T CA -0.421 61.670 62.100 -0.016 0.000 0.993 170 T CB 0.519 69.373 68.868 -0.023 0.000 0.939 170 T HN 0.359 nan 8.240 nan 0.000 0.449 171 M N 3.646 123.234 119.600 -0.020 0.000 2.088 171 M HA 0.653 5.133 4.480 -0.000 0.000 0.346 171 M C -0.374 175.902 176.300 -0.041 0.000 1.111 171 M CA -0.722 54.567 55.300 -0.019 0.000 1.017 171 M CB 0.438 33.027 32.600 -0.020 0.000 1.568 171 M HN 0.682 nan 8.290 nan 0.000 0.445 172 A N 5.152 127.949 122.820 -0.039 0.000 2.328 172 A HA 0.626 4.946 4.320 -0.000 0.000 0.284 172 A C -0.826 176.720 177.584 -0.063 0.000 1.160 172 A CA -0.595 51.410 52.037 -0.054 0.000 0.818 172 A CB 0.566 19.538 19.000 -0.047 0.000 1.087 172 A HN 0.686 nan 8.150 nan 0.000 0.504 173 V N 2.713 122.576 119.914 -0.085 0.000 2.417 173 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 173 V C 0.664 176.702 176.094 -0.093 0.000 1.024 173 V CA -0.192 62.051 62.300 -0.094 0.000 0.861 173 V CB 1.643 33.407 31.823 -0.100 0.000 0.985 173 V HN 0.995 nan 8.190 nan 0.000 0.436 174 T N 1.648 116.184 114.554 -0.029 0.000 2.987 174 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 174 T C 0.571 175.381 174.700 0.183 0.000 0.981 174 T CA -0.189 61.962 62.100 0.085 0.000 1.031 174 T CB 0.214 69.225 68.868 0.239 0.000 0.976 174 T HN 0.857 nan 8.240 nan 0.000 0.612 175 G N 2.441 111.211 108.800 -0.049 0.000 2.467 175 G HA2 0.522 4.482 3.960 -0.000 0.000 0.257 175 G HA3 0.522 4.482 3.960 -0.000 0.000 0.257 175 G C -0.260 174.812 174.900 0.286 0.000 1.227 175 G CA -0.647 44.457 45.100 0.006 0.000 0.835 175 G HN 0.745 nan 8.290 nan 0.000 0.556 182 R N 4.395 124.746 120.500 -0.249 0.000 4.231 182 R HA 0.354 4.694 4.340 -0.000 0.000 0.250 182 R C -0.283 175.982 176.300 -0.058 0.000 1.600 182 R CA -0.328 55.636 56.100 -0.227 0.000 1.523 182 R CB -0.044 30.247 30.300 -0.016 0.000 1.422 182 R HN 0.823 nan 8.270 nan 0.000 0.759 183 D N -1.290 119.040 120.400 -0.117 0.000 2.506 183 D HA -0.036 4.604 4.640 -0.000 0.000 0.254 183 D C 0.677 177.045 176.300 0.113 0.000 1.089 183 D CA -0.742 53.279 54.000 0.034 0.000 1.050 183 D CB 0.765 41.569 40.800 0.008 0.000 1.221 183 D HN -0.079 nan 8.370 nan 0.000 0.589 184 Q N 0.334 120.216 119.800 0.137 0.000 2.084 184 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 184 Q C 1.982 178.043 176.000 0.103 0.000 0.978 184 Q CA 1.778 57.675 55.803 0.158 0.000 0.844 184 Q CB -0.100 28.695 28.738 0.096 0.000 0.898 184 Q HN 0.707 nan 8.270 nan 0.000 0.426 185 R N -1.073 119.462 120.500 0.058 0.000 2.115 185 R HA -0.158 4.182 4.340 -0.000 0.000 0.230 185 R C 2.219 178.526 176.300 0.013 0.000 1.111 185 R CA 1.376 57.494 56.100 0.029 0.000 0.976 185 R CB -1.047 29.267 30.300 0.022 0.000 0.870 185 R HN 0.284 nan 8.270 nan 0.000 0.445 186 Y N 1.158 121.388 120.300 -0.116 0.000 2.133 186 Y HA -0.115 4.435 4.550 -0.000 0.000 0.287 186 Y C 1.587 177.397 175.900 -0.151 0.000 1.134 186 Y CA 1.428 59.409 58.100 -0.197 0.000 1.133 186 Y CB -0.227 38.014 38.460 -0.365 0.000 0.987 186 Y HN -0.080 nan 8.280 nan 0.000 0.502 187 F N -0.406 119.535 119.950 -0.015 0.000 2.325 187 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 187 F C 2.688 178.409 175.800 -0.132 0.000 1.090 187 F CA 1.346 59.299 58.000 -0.079 0.000 1.392 187 F CB -1.039 38.026 39.000 0.109 0.000 1.053 187 F HN -0.016 nan 8.300 nan 0.000 0.521 188 S N 0.276 116.009 115.700 0.056 0.000 2.368 188 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 188 S C 2.072 176.631 174.600 -0.068 0.000 1.030 188 S CA 1.076 59.266 58.200 -0.016 0.000 0.999 188 S CB -0.548 62.641 63.200 -0.017 0.000 0.844 188 S HN 0.291 nan 8.310 nan 0.000 0.459 189 L N 1.809 122.956 121.223 -0.126 0.000 1.976 189 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 189 L C 2.357 179.125 176.870 -0.169 0.000 1.071 189 L CA 2.188 56.939 54.840 -0.149 0.000 0.746 189 L CB -1.084 40.867 42.059 -0.179 0.000 0.890 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 A N -1.180 121.471 122.820 -0.283 0.000 1.902 190 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 190 A C 2.329 179.863 177.584 -0.082 0.000 1.181 190 A CA 2.479 54.393 52.037 -0.206 0.000 0.623 190 A CB -1.414 17.413 19.000 -0.288 0.000 0.818 190 A HN 0.654 nan 8.150 nan 0.000 0.443 191 T N -2.091 112.435 114.554 -0.046 0.000 2.777 191 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 191 T C 1.964 176.636 174.700 -0.047 0.000 1.040 191 T CA 1.467 63.548 62.100 -0.033 0.000 1.141 191 T CB -0.246 68.604 68.868 -0.030 0.000 0.868 191 T HN 0.380 nan 8.240 nan 0.000 0.444 192 R N 1.394 121.862 120.500 -0.053 0.000 2.073 192 R HA 0.239 4.579 4.340 -0.000 0.000 0.229 192 R C 2.316 178.590 176.300 -0.043 0.000 1.120 192 R CA 1.084 57.155 56.100 -0.049 0.000 0.967 192 R CB -1.044 29.227 30.300 -0.049 0.000 0.862 192 R HN 0.549 nan 8.270 nan 0.000 0.436 193 I N 0.465 121.008 120.570 -0.046 0.000 2.163 193 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 193 I C 2.287 178.385 176.117 -0.032 0.000 1.085 193 I CA 1.493 62.772 61.300 -0.036 0.000 1.347 193 I CB -0.515 37.464 38.000 -0.035 0.000 1.044 193 I HN 0.310 nan 8.210 nan 0.000 0.408 194 A N 0.712 123.510 122.820 -0.036 0.000 1.908 194 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 194 A C 2.526 180.091 177.584 -0.032 0.000 1.181 194 A CA 1.969 53.986 52.037 -0.033 0.000 0.627 194 A CB -0.798 18.180 19.000 -0.036 0.000 0.818 194 A HN 0.457 nan 8.150 nan 0.000 0.445 195 A N -0.570 122.230 122.820 -0.034 0.000 1.930 195 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 195 A C 1.960 179.527 177.584 -0.029 0.000 1.175 195 A CA 1.920 53.937 52.037 -0.033 0.000 0.627 195 A CB -0.429 18.547 19.000 -0.040 0.000 0.815 195 A HN 0.567 nan 8.150 nan 0.000 0.443 196 E N -0.818 119.365 120.200 -0.029 0.000 2.106 196 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 196 E C 1.820 178.407 176.600 -0.021 0.000 0.984 196 E CA 1.194 57.580 56.400 -0.024 0.000 0.806 196 E CB -0.144 29.543 29.700 -0.023 0.000 0.750 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 M N -1.184 118.403 119.600 -0.022 0.000 2.557 197 M HA 0.154 4.634 4.480 -0.000 0.000 0.259 197 M C 1.373 177.661 176.300 -0.021 0.000 1.086 197 M CA 1.321 56.608 55.300 -0.021 0.000 1.096 197 M CB 0.033 32.619 32.600 -0.024 0.000 1.424 197 M HN 0.358 nan 8.290 nan 0.000 0.488 198 G N -0.418 108.369 108.800 -0.022 0.000 2.183 198 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.168 198 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.168 198 G C 0.306 175.194 174.900 -0.019 0.000 1.008 198 G CA -0.060 45.028 45.100 -0.020 0.000 0.677 198 G HN 0.746 nan 8.290 nan 0.000 0.498 199 A N -0.126 122.681 122.820 -0.022 0.000 2.567 199 A HA 0.515 4.835 4.320 -0.000 0.000 0.240 199 A C 1.251 178.826 177.584 -0.014 0.000 1.053 199 A CA 1.471 53.497 52.037 -0.019 0.000 0.755 199 A CB 0.318 19.304 19.000 -0.024 0.000 0.978 199 A HN 0.442 nan 8.150 nan 0.000 0.507 200 Q N 0.994 120.792 119.800 -0.003 0.000 2.302 200 Q HA 0.294 4.634 4.340 -0.000 0.000 0.202 200 Q C -0.192 175.817 176.000 0.015 0.000 0.936 200 Q CA 1.006 56.811 55.803 0.004 0.000 0.886 200 Q CB 0.195 28.943 28.738 0.018 0.000 0.986 200 Q HN 0.794 nan 8.270 nan 0.000 0.487 201 I N 0.582 121.173 120.570 0.036 0.000 2.569 201 I HA 0.331 4.501 4.170 -0.000 0.000 0.296 201 I C -0.881 175.251 176.117 0.026 0.000 1.028 201 I CA -0.965 60.376 61.300 0.068 0.000 1.082 201 I CB 2.107 40.201 38.000 0.156 0.000 1.264 201 I HN -0.095 nan 8.210 nan 0.000 0.429 202 I N 5.036 125.616 120.570 0.017 0.000 2.433 202 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 202 I C -0.258 175.851 176.117 -0.013 0.000 1.001 202 I CA -0.643 60.650 61.300 -0.012 0.000 1.119 202 I CB 1.667 39.648 38.000 -0.031 0.000 1.289 202 I HN 0.571 nan 8.210 nan 0.000 0.438 203 K N 4.326 124.699 120.400 -0.046 0.000 2.274 203 K HA 0.607 4.927 4.320 -0.000 0.000 0.262 203 K C -0.774 175.734 176.600 -0.153 0.000 0.961 203 K CA -0.066 56.169 56.287 -0.085 0.000 0.833 203 K CB 1.934 34.374 32.500 -0.100 0.000 1.102 203 K HN 0.789 nan 8.250 nan 0.000 0.436 204 T N 1.907 116.340 114.554 -0.201 0.000 2.654 204 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 204 T C -1.516 172.896 174.700 -0.479 0.000 1.062 204 T CA -0.483 61.426 62.100 -0.318 0.000 1.041 204 T CB 0.383 69.120 68.868 -0.219 0.000 1.417 204 T HN 0.384 nan 8.240 nan 0.000 0.510 205 Y N 0.388 120.426 120.300 -0.437 0.000 2.419 205 Y HA 0.556 5.106 4.550 -0.000 0.000 0.328 205 Y C -0.148 175.658 175.900 -0.157 0.000 1.162 205 Y CA -0.634 57.303 58.100 -0.271 0.000 1.174 205 Y CB 0.738 39.042 38.460 -0.260 0.000 1.228 205 Y HN 0.607 nan 8.280 nan 0.000 0.473 206 Y N 1.206 121.469 120.300 -0.061 0.000 2.397 206 Y HA 0.472 5.022 4.550 -0.000 0.000 0.335 206 Y C -0.783 175.105 175.900 -0.020 0.000 1.213 206 Y CA -0.521 57.404 58.100 -0.292 0.000 1.391 206 Y CB 0.568 38.777 38.460 -0.418 0.000 1.293 206 Y HN 0.330 nan 8.280 nan 0.000 0.557 207 V N 6.244 125.607 119.914 -0.918 0.000 2.656 207 V HA 0.173 4.292 4.120 -0.000 0.000 0.307 207 V C 0.493 176.135 176.094 -0.754 0.000 1.051 207 V CA -0.834 61.184 62.300 -0.470 0.000 0.893 207 V CB 1.873 33.713 31.823 0.029 0.000 0.999 207 V HN 0.857 nan 8.190 nan 0.000 0.426 208 E N 2.725 122.746 120.200 -0.298 0.000 2.097 208 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 208 E C 0.471 177.037 176.600 -0.057 0.000 1.000 208 E CA 1.366 57.703 56.400 -0.106 0.000 0.804 208 E CB -0.036 29.669 29.700 0.007 0.000 0.740 208 E HN 0.782 nan 8.360 nan 0.000 0.454 209 K N -2.551 117.823 120.400 -0.043 0.000 2.501 209 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 209 K C 0.486 177.109 176.600 0.037 0.000 0.934 209 K CA -0.277 56.021 56.287 0.018 0.000 0.797 209 K CB 2.223 34.743 32.500 0.033 0.000 1.270 209 K HN -0.000 nan 8.250 nan 0.000 0.431 210 G N 1.732 110.571 108.800 0.064 0.000 2.175 210 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 210 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 210 G C 0.356 175.303 174.900 0.077 0.000 0.982 210 G CA 0.208 45.346 45.100 0.063 0.000 0.641 210 G HN 0.662 nan 8.290 nan 0.000 0.527 211 F N 1.824 121.743 119.950 -0.051 0.000 2.192 211 F HA -0.047 4.480 4.527 -0.000 0.000 0.301 211 F C 2.417 178.226 175.800 0.014 0.000 1.079 211 F CA 2.541 60.517 58.000 -0.040 0.000 1.303 211 F CB -0.003 38.944 39.000 -0.089 0.000 1.024 211 F HN 0.444 nan 8.300 nan 0.000 0.494 212 E N -0.103 120.139 120.200 0.070 0.000 2.130 212 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 212 E C 2.229 178.760 176.600 -0.115 0.000 0.998 212 E CA 1.664 58.053 56.400 -0.019 0.000 0.806 212 E CB -0.287 29.438 29.700 0.041 0.000 0.738 212 E HN 0.501 nan 8.360 nan 0.000 0.459 213 R N 0.342 120.787 120.500 -0.091 0.000 2.093 213 R HA 0.006 4.345 4.340 -0.000 0.000 0.224 213 R C 2.452 178.670 176.300 -0.136 0.000 1.101 213 R CA 0.670 56.719 56.100 -0.085 0.000 0.979 213 R CB -0.200 30.077 30.300 -0.039 0.000 0.877 213 R HN 0.156 nan 8.270 nan 0.000 0.441 214 I N 0.130 120.576 120.570 -0.206 0.000 2.163 214 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 214 I C 2.112 178.049 176.117 -0.301 0.000 1.085 214 I CA 1.346 62.495 61.300 -0.251 0.000 1.347 214 I CB -0.358 37.436 38.000 -0.343 0.000 1.044 214 I HN -0.013 nan 8.210 nan 0.000 0.408 215 V N 0.968 120.625 119.914 -0.428 0.000 2.295 215 V HA -0.303 3.816 4.120 -0.000 0.000 0.246 215 V C 2.721 178.706 176.094 -0.181 0.000 1.049 215 V CA 2.090 64.201 62.300 -0.315 0.000 1.024 215 V CB -1.003 30.636 31.823 -0.307 0.000 0.648 215 V HN 0.512 nan 8.190 nan 0.000 0.447 216 A N 0.440 123.171 122.820 -0.149 0.000 1.902 216 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 216 A C 2.293 179.825 177.584 -0.086 0.000 1.181 216 A CA 1.920 53.898 52.037 -0.098 0.000 0.623 216 A CB -1.142 17.813 19.000 -0.075 0.000 0.818 216 A HN 0.573 nan 8.150 nan 0.000 0.443 217 G N -1.969 106.777 108.800 -0.090 0.000 2.848 217 G HA2 0.132 4.092 3.960 -0.000 0.000 0.208 217 G HA3 0.132 4.092 3.960 -0.000 0.000 0.208 217 G C 0.463 175.319 174.900 -0.073 0.000 1.152 217 G CA 0.829 45.886 45.100 -0.072 0.000 0.789 217 G HN 0.575 nan 8.290 nan 0.000 0.531 218 C N 1.390 120.636 119.300 -0.090 0.000 2.298 218 C HA 0.639 5.099 4.460 -0.000 0.000 0.323 218 C C -1.614 173.328 174.990 -0.080 0.000 1.284 218 C CA -2.155 56.812 59.018 -0.084 0.000 1.577 218 C CB 1.629 29.309 27.740 -0.100 0.000 2.249 218 C HN 0.156 nan 8.230 nan 0.000 0.497 219 P HA 0.078 nan 4.420 nan 0.000 0.253 219 P C 0.004 177.261 177.300 -0.072 0.000 1.260 219 P CA 0.680 63.742 63.100 -0.063 0.000 0.800 219 P CB -0.227 31.444 31.700 -0.049 0.000 1.162 220 V N -5.914 113.951 119.914 -0.080 0.000 3.160 220 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 220 V C -3.141 172.881 176.094 -0.119 0.000 1.181 220 V CA -3.369 58.874 62.300 -0.094 0.000 1.047 220 V CB 1.415 33.198 31.823 -0.066 0.000 1.068 220 V HN -0.379 nan 8.190 nan 0.000 0.441 221 P HA 0.361 nan 4.420 nan 0.000 0.265 221 P C -0.686 176.570 177.300 -0.073 0.000 1.193 221 P CA 0.393 63.364 63.100 -0.215 0.000 0.765 221 P CB 0.234 31.617 31.700 -0.529 0.000 0.823 222 I N 2.916 123.464 120.570 -0.037 0.000 2.404 222 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 222 I C -0.292 175.881 176.117 0.093 0.000 0.992 222 I CA -0.932 60.378 61.300 0.018 0.000 1.149 222 I CB 1.965 39.953 38.000 -0.021 0.000 1.315 222 I HN -0.018 nan 8.210 nan 0.000 0.446 223 V N 6.677 126.645 119.914 0.091 0.000 2.604 223 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 223 V C -0.127 175.981 176.094 0.023 0.000 1.043 223 V CA -0.652 61.695 62.300 0.078 0.000 0.888 223 V CB 2.268 34.134 31.823 0.073 0.000 0.995 223 V HN 0.566 nan 8.190 nan 0.000 0.429 224 I N 2.206 122.781 120.570 0.009 0.000 2.488 224 I HA 0.924 5.094 4.170 -0.000 0.000 0.299 224 I C 0.293 176.344 176.117 -0.109 0.000 0.984 224 I CA -0.292 60.977 61.300 -0.050 0.000 1.250 224 I CB 1.580 39.556 38.000 -0.039 0.000 1.389 224 I HN 0.600 nan 8.210 nan 0.000 0.488 225 A N 3.823 126.510 122.820 -0.222 0.000 2.302 225 A HA 0.613 4.933 4.320 -0.000 0.000 0.285 225 A C 1.215 178.786 177.584 -0.023 0.000 1.105 225 A CA -0.046 51.882 52.037 -0.183 0.000 0.816 225 A CB 0.672 19.413 19.000 -0.430 0.000 1.067 225 A HN 1.054 nan 8.150 nan 0.000 0.489 226 G N 0.517 109.341 108.800 0.041 0.000 2.408 226 G HA2 0.407 4.367 3.960 -0.000 0.000 0.217 226 G HA3 0.407 4.367 3.960 -0.000 0.000 0.217 226 G C 1.147 176.125 174.900 0.131 0.000 1.150 226 G CA 0.976 46.113 45.100 0.062 0.000 0.776 226 G HN 2.329 nan 8.290 nan 0.000 0.542 227 G N -0.005 108.934 108.800 0.231 0.000 2.741 227 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.222 227 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.222 227 G C 0.109 175.088 174.900 0.131 0.000 1.364 227 G CA -0.020 45.227 45.100 0.246 0.000 0.866 227 G HN 1.084 nan 8.290 nan 0.000 0.555 228 K N -0.192 120.266 120.400 0.095 0.000 2.455 228 K HA 0.407 4.727 4.320 -0.000 0.000 0.269 228 K C 0.500 177.106 176.600 0.010 0.000 0.972 228 K CA 0.275 56.592 56.287 0.049 0.000 0.938 228 K CB 0.430 32.953 32.500 0.040 0.000 0.931 228 K HN 0.591 nan 8.250 nan 0.000 0.507 229 K N 2.256 122.645 120.400 -0.018 0.000 2.472 229 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 229 K C -0.951 175.633 176.600 -0.026 0.000 1.028 229 K CA 0.537 56.798 56.287 -0.044 0.000 1.045 229 K CB -0.132 32.338 32.500 -0.049 0.000 0.902 229 K HN 0.593 nan 8.250 nan 0.000 0.478 230 L N 6.291 127.493 121.223 -0.036 0.000 2.313 230 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 230 L C -2.015 174.831 176.870 -0.039 0.000 1.010 230 L CA -2.841 51.980 54.840 -0.031 0.000 0.814 230 L CB 1.730 43.770 42.059 -0.032 0.000 1.304 230 L HN 0.567 nan 8.230 nan 0.000 0.441 231 P HA 0.035 nan 4.420 nan 0.000 0.265 231 P C -0.113 177.149 177.300 -0.064 0.000 1.193 231 P CA 0.008 63.090 63.100 -0.031 0.000 0.765 231 P CB 0.649 32.328 31.700 -0.036 0.000 0.823 232 E N 1.925 122.092 120.200 -0.055 0.000 2.114 232 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 232 E C 1.900 178.424 176.600 -0.127 0.000 1.008 232 E CA 1.545 57.861 56.400 -0.141 0.000 0.810 232 E CB -0.306 29.185 29.700 -0.348 0.000 0.739 232 E HN 0.382 nan 8.360 nan 0.000 0.456 233 R N 0.418 120.796 120.500 -0.203 0.000 2.115 233 R HA -0.109 4.230 4.340 -0.000 0.000 0.230 233 R C 1.888 178.051 176.300 -0.229 0.000 1.111 233 R CA 1.313 57.174 56.100 -0.399 0.000 0.976 233 R CB 0.039 29.767 30.300 -0.954 0.000 0.870 233 R HN 0.231 nan 8.270 nan 0.000 0.445 234 E N -0.269 119.827 120.200 -0.173 0.000 2.106 234 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 234 E C 1.886 178.432 176.600 -0.090 0.000 0.984 234 E CA 1.039 57.371 56.400 -0.114 0.000 0.806 234 E CB -0.031 29.620 29.700 -0.082 0.000 0.750 234 E HN 0.409 nan 8.360 nan 0.000 0.458 235 A N 1.101 123.867 122.820 -0.090 0.000 1.902 235 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 235 A C 2.153 179.689 177.584 -0.079 0.000 1.181 235 A CA 1.012 53.001 52.037 -0.081 0.000 0.623 235 A CB -0.575 18.373 19.000 -0.086 0.000 0.818 235 A HN 0.139 nan 8.150 nan 0.000 0.443 236 L N -0.840 120.340 121.223 -0.071 0.000 2.141 236 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 236 L C 2.667 179.535 176.870 -0.004 0.000 1.094 236 L CA 1.054 55.877 54.840 -0.028 0.000 0.763 236 L CB -0.484 41.578 42.059 0.005 0.000 0.908 236 L HN 0.360 nan 8.230 nan 0.000 0.437 237 E N 0.145 120.318 120.200 -0.045 0.000 2.051 237 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 237 E C 2.146 178.715 176.600 -0.050 0.000 0.991 237 E CA 1.432 57.816 56.400 -0.027 0.000 0.799 237 E CB -0.187 29.471 29.700 -0.069 0.000 0.748 237 E HN 0.424 nan 8.360 nan 0.000 0.449 238 M N 0.109 119.623 119.600 -0.142 0.000 2.082 238 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 238 M C 2.460 178.516 176.300 -0.406 0.000 1.069 238 M CA 1.753 56.851 55.300 -0.336 0.000 1.102 238 M CB -0.226 32.246 32.600 -0.213 0.000 1.336 238 M HN 0.191 nan 8.290 nan 0.000 0.404 239 C N -0.640 118.537 119.300 -0.204 0.000 2.413 239 C HA -0.224 4.236 4.460 -0.000 0.000 0.277 239 C C 2.246 177.145 174.990 -0.152 0.000 1.228 239 C CA 1.075 59.991 59.018 -0.170 0.000 1.731 239 C CB -1.653 26.041 27.740 -0.078 0.000 2.042 239 C HN 0.895 nan 8.230 nan 0.000 0.468 240 W N 1.233 122.419 121.300 -0.190 0.000 2.318 240 W HA -0.220 4.440 4.660 -0.000 0.000 0.313 240 W C 2.558 178.975 176.519 -0.171 0.000 1.221 240 W CA 1.836 59.096 57.345 -0.142 0.000 1.266 240 W CB -0.364 29.036 29.460 -0.100 0.000 1.150 240 W HN 0.317 nan 8.180 nan 0.000 0.496 241 Q N 0.073 119.857 119.800 -0.026 0.000 2.050 241 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 241 Q C 2.379 178.158 176.000 -0.369 0.000 0.980 241 Q CA 2.033 57.730 55.803 -0.177 0.000 0.840 241 Q CB -1.491 27.091 28.738 -0.260 0.000 0.898 241 Q HN 0.441 nan 8.270 nan 0.000 0.424 242 A N 1.322 123.795 122.820 -0.579 0.000 1.865 242 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 242 A C 2.091 179.587 177.584 -0.148 0.000 1.191 242 A CA 1.464 53.245 52.037 -0.428 0.000 0.623 242 A CB -0.614 18.088 19.000 -0.496 0.000 0.826 242 A HN 0.275 nan 8.150 nan 0.000 0.444 243 I N 0.420 120.838 120.570 -0.253 0.000 2.163 243 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 243 I C 2.165 178.100 176.117 -0.304 0.000 1.085 243 I CA 2.230 63.385 61.300 -0.242 0.000 1.347 243 I CB -1.595 36.225 38.000 -0.300 0.000 1.044 243 I HN 0.452 nan 8.210 nan 0.000 0.408 244 D N 0.548 120.621 120.400 -0.545 0.000 2.178 244 D HA -0.213 4.427 4.640 -0.000 0.000 0.201 244 D C 1.978 178.138 176.300 -0.232 0.000 0.980 244 D CA 1.153 54.804 54.000 -0.581 0.000 0.842 244 D CB 0.064 40.173 40.800 -1.153 0.000 0.948 244 D HN 0.378 nan 8.370 nan 0.000 0.472 245 Q N -1.478 118.273 119.800 -0.081 0.000 2.320 245 Q HA 0.277 4.617 4.340 -0.000 0.000 0.201 245 Q C 0.949 177.017 176.000 0.114 0.000 0.910 245 Q CA 0.424 56.288 55.803 0.103 0.000 0.946 245 Q CB 0.948 29.888 28.738 0.335 0.000 1.062 245 Q HN 0.395 nan 8.270 nan 0.000 0.503 246 G N -0.010 108.818 108.800 0.047 0.000 2.192 246 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 246 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 246 G C 0.265 175.184 174.900 0.032 0.000 0.999 246 G CA -0.303 44.802 45.100 0.008 0.000 0.659 246 G HN 0.470 nan 8.290 nan 0.000 0.503 247 A N 0.477 123.386 122.820 0.148 0.000 2.520 247 A HA 0.596 4.916 4.320 -0.000 0.000 0.235 247 A C 1.412 179.019 177.584 0.039 0.000 1.065 247 A CA 1.380 53.505 52.037 0.147 0.000 0.764 247 A CB 0.358 19.494 19.000 0.226 0.000 1.002 247 A HN 0.978 nan 8.150 nan 0.000 0.502 248 S N 0.328 116.058 115.700 0.051 0.000 2.556 248 S HA 0.466 4.936 4.470 -0.000 0.000 0.216 248 S C 0.684 175.381 174.600 0.162 0.000 0.970 248 S CA 0.481 58.719 58.200 0.063 0.000 0.912 248 S CB -0.159 63.025 63.200 -0.026 0.000 0.790 248 S HN 1.616 nan 8.310 nan 0.000 0.504 249 G N 0.629 109.483 108.800 0.089 0.000 2.313 249 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 249 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 249 G C -1.596 173.298 174.900 -0.010 0.000 1.356 249 G CA -0.155 44.958 45.100 0.022 0.000 0.833 249 G HN 0.575 nan 8.290 nan 0.000 0.552 250 V N -2.265 117.621 119.914 -0.047 0.000 2.914 250 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 250 V C -1.542 174.536 176.094 -0.028 0.000 1.084 250 V CA -0.768 61.506 62.300 -0.044 0.000 0.963 250 V CB 2.337 34.123 31.823 -0.062 0.000 1.025 250 V HN 0.876 nan 8.190 nan 0.000 0.432 251 D N 3.716 124.106 120.400 -0.018 0.000 2.378 251 D HA 0.428 5.068 4.640 -0.000 0.000 0.265 251 D C -0.608 175.717 176.300 0.042 0.000 1.229 251 D CA -0.237 53.770 54.000 0.012 0.000 0.914 251 D CB 1.097 41.893 40.800 -0.007 0.000 1.140 251 D HN 0.708 nan 8.370 nan 0.000 0.516 252 M N 1.462 121.097 119.600 0.059 0.000 2.274 252 M HA 0.523 5.003 4.480 -0.000 0.000 0.344 252 M C 1.116 177.503 176.300 0.145 0.000 1.161 252 M CA -0.088 55.250 55.300 0.063 0.000 1.126 252 M CB 2.008 34.615 32.600 0.012 0.000 1.522 252 M HN 0.419 nan 8.290 nan 0.000 0.461 253 G N 0.961 109.827 108.800 0.110 0.000 2.446 253 G HA2 0.170 4.130 3.960 -0.000 0.000 0.202 253 G HA3 0.170 4.130 3.960 -0.000 0.000 0.202 253 G C 1.037 175.465 174.900 -0.786 0.000 1.842 253 G CA -0.225 44.970 45.100 0.158 0.000 0.703 253 G HN 0.662 nan 8.290 nan 0.000 0.731 254 R N 0.730 120.720 120.500 -0.849 0.000 2.096 254 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 254 R C 2.075 177.999 176.300 -0.627 0.000 1.139 254 R CA 1.493 56.971 56.100 -1.037 0.000 0.952 254 R CB -0.420 29.658 30.300 -0.370 0.000 0.854 254 R HN 0.237 nan 8.270 nan 0.000 0.436 255 N N 0.442 118.949 118.700 -0.322 0.000 2.513 255 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 255 N C 1.512 176.917 175.510 -0.176 0.000 1.056 255 N CA 1.087 54.020 53.050 -0.194 0.000 0.907 255 N CB 0.106 38.526 38.487 -0.112 0.000 0.954 255 N HN 0.345 nan 8.380 nan 0.000 0.445 256 I N -0.853 119.582 120.570 -0.226 0.000 3.132 256 I HA -0.058 4.112 4.170 -0.000 0.000 0.255 256 I C 1.544 177.618 176.117 -0.072 0.000 1.118 256 I CA 0.118 61.361 61.300 -0.095 0.000 1.463 256 I CB -0.173 37.832 38.000 0.007 0.000 1.356 256 I HN -0.086 nan 8.210 nan 0.000 0.463 257 F N 0.704 120.654 119.950 0.000 0.000 2.558 257 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 257 F C 1.981 177.757 175.800 -0.041 0.000 1.119 257 F CA 0.591 58.571 58.000 -0.033 0.000 1.451 257 F CB -1.038 37.932 39.000 -0.051 0.000 1.091 257 F HN 0.015 nan 8.300 nan 0.000 0.563 258 Q N 0.607 120.319 119.800 -0.148 0.000 2.360 258 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 258 Q C 0.980 176.956 176.000 -0.039 0.000 0.915 258 Q CA 0.080 55.856 55.803 -0.045 0.000 0.943 258 Q CB 0.216 28.889 28.738 -0.109 0.000 1.064 258 Q HN 0.436 nan 8.270 nan 0.000 0.511 259 S N 0.176 115.852 115.700 -0.041 0.000 2.593 259 S HA -0.014 4.456 4.470 -0.000 0.000 0.269 259 S C 0.575 175.164 174.600 -0.019 0.000 1.334 259 S CA -0.484 57.715 58.200 -0.002 0.000 1.015 259 S CB 0.781 64.001 63.200 0.033 0.000 0.912 259 S HN 0.098 nan 8.310 nan 0.000 0.541 260 D N 0.440 120.811 120.400 -0.048 0.000 2.317 260 D HA 0.042 4.682 4.640 -0.000 0.000 0.211 260 D C 0.049 176.004 176.300 -0.575 0.000 0.966 260 D CA 0.970 54.796 54.000 -0.291 0.000 0.876 260 D CB -0.049 40.541 40.800 -0.350 0.000 0.927 260 D HN 0.612 nan 8.370 nan 0.000 0.519 261 H N -0.228 118.901 119.070 0.100 0.000 2.380 261 H HA 0.165 4.721 4.556 -0.000 0.000 0.231 261 H C -1.694 173.701 175.328 0.111 0.000 1.415 261 H CA -1.272 54.819 56.048 0.072 0.000 1.433 261 H CB 1.582 31.339 29.762 -0.009 0.000 1.544 261 H HN 0.041 nan 8.280 nan 0.000 0.503 262 P HA -0.140 nan 4.420 nan 0.000 0.216 262 P C 1.697 179.031 177.300 0.057 0.000 1.153 262 P CA 0.624 63.770 63.100 0.078 0.000 0.848 262 P CB 0.519 32.246 31.700 0.044 0.000 0.787 263 V N 0.818 120.735 119.914 0.006 0.000 2.343 263 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 263 V C 2.844 178.882 176.094 -0.093 0.000 1.051 263 V CA 2.226 64.450 62.300 -0.126 0.000 1.036 263 V CB -1.750 29.950 31.823 -0.206 0.000 0.654 263 V HN 0.111 nan 8.190 nan 0.000 0.451 264 A N -0.419 122.413 122.820 0.020 0.000 1.877 264 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 264 A C 2.169 179.888 177.584 0.225 0.000 1.186 264 A CA 2.361 54.441 52.037 0.071 0.000 0.620 264 A CB -0.582 18.409 19.000 -0.015 0.000 0.822 264 A HN 0.461 nan 8.150 nan 0.000 0.443 265 M N -0.384 119.392 119.600 0.292 0.000 2.149 265 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 265 M C 2.018 178.363 176.300 0.075 0.000 1.064 265 M CA 1.793 57.181 55.300 0.148 0.000 1.102 265 M CB -0.688 31.941 32.600 0.049 0.000 1.369 265 M HN 0.440 nan 8.290 nan 0.000 0.408 266 M N -0.870 118.768 119.600 0.064 0.000 2.175 266 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 266 M C 1.992 178.335 176.300 0.072 0.000 1.063 266 M CA 1.544 56.882 55.300 0.062 0.000 1.119 266 M CB -0.385 32.258 32.600 0.071 0.000 1.377 266 M HN 0.178 nan 8.290 nan 0.000 0.415 267 K N 0.454 120.884 120.400 0.051 0.000 2.057 267 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 267 K C 2.127 178.789 176.600 0.103 0.000 1.049 267 K CA 1.429 57.760 56.287 0.073 0.000 0.931 267 K CB -0.285 32.234 32.500 0.032 0.000 0.714 267 K HN 0.281 nan 8.250 nan 0.000 0.440 268 A N 1.124 124.007 122.820 0.105 0.000 1.858 268 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 268 A C 2.405 180.042 177.584 0.089 0.000 1.190 268 A CA 1.543 53.645 52.037 0.109 0.000 0.617 268 A CB -0.803 18.268 19.000 0.118 0.000 0.827 268 A HN 0.066 nan 8.150 nan 0.000 0.443 269 V N 0.237 120.188 119.914 0.061 0.000 2.332 269 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 269 V C 2.686 178.803 176.094 0.038 0.000 1.055 269 V CA 2.280 64.601 62.300 0.035 0.000 1.038 269 V CB -0.970 30.864 31.823 0.018 0.000 0.651 269 V HN 0.617 nan 8.190 nan 0.000 0.450 270 Q N -0.371 119.476 119.800 0.079 0.000 2.096 270 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 270 Q C 2.461 178.523 176.000 0.104 0.000 0.982 270 Q CA 1.896 57.766 55.803 0.112 0.000 0.850 270 Q CB -0.421 28.425 28.738 0.180 0.000 0.901 270 Q HN 0.695 nan 8.270 nan 0.000 0.422 271 A N 0.444 123.367 122.820 0.172 0.000 1.877 271 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 271 A C 2.365 180.043 177.584 0.157 0.000 1.186 271 A CA 1.457 53.641 52.037 0.245 0.000 0.620 271 A CB -0.746 18.381 19.000 0.213 0.000 0.822 271 A HN 0.213 nan 8.150 nan 0.000 0.443 272 V N -0.545 119.435 119.914 0.110 0.000 2.332 272 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 272 V C 2.542 178.630 176.094 -0.010 0.000 1.055 272 V CA 2.098 64.459 62.300 0.102 0.000 1.038 272 V CB -0.701 31.183 31.823 0.102 0.000 0.651 272 V HN 0.376 nan 8.190 nan 0.000 0.450 273 V N -0.953 118.902 119.914 -0.098 0.000 2.346 273 V HA -0.146 3.974 4.120 -0.000 0.000 0.244 273 V C 2.279 178.172 176.094 -0.334 0.000 1.037 273 V CA 1.776 63.925 62.300 -0.251 0.000 1.029 273 V CB -0.658 30.961 31.823 -0.341 0.000 0.663 273 V HN 0.596 nan 8.190 nan 0.000 0.454 274 H N -1.400 117.550 119.070 -0.201 0.000 2.486 274 H HA 0.154 4.710 4.556 -0.000 0.000 0.287 274 H C 1.411 176.566 175.328 -0.289 0.000 1.010 274 H CA 1.008 56.858 56.048 -0.331 0.000 1.324 274 H CB 0.289 29.703 29.762 -0.579 0.000 1.446 274 H HN 0.484 nan 8.280 nan 0.000 0.537 275 H N 0.362 119.515 119.070 0.139 0.000 2.592 275 H HA 0.141 4.697 4.556 -0.000 0.000 0.279 275 H C 0.355 175.734 175.328 0.086 0.000 1.089 275 H CA -0.329 55.782 56.048 0.104 0.000 1.150 275 H CB 0.389 30.211 29.762 0.100 0.000 1.575 275 H HN 0.187 nan 8.280 nan 0.000 0.547 276 N N 1.302 120.093 118.700 0.151 0.000 2.713 276 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 276 N C -0.071 175.563 175.510 0.208 0.000 1.117 276 N CA 0.721 53.857 53.050 0.144 0.000 0.770 276 N CB -0.554 38.005 38.487 0.119 0.000 1.137 276 N HN 0.441 nan 8.380 nan 0.000 0.566 277 E N 0.757 121.086 120.200 0.214 0.000 2.437 277 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 277 E C 0.995 177.757 176.600 0.270 0.000 1.030 277 E CA 0.380 56.901 56.400 0.202 0.000 0.934 277 E CB 0.450 30.253 29.700 0.172 0.000 0.943 277 E HN 0.405 nan 8.360 nan 0.000 0.444 278 T N -1.335 113.303 114.554 0.140 0.000 2.828 278 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 278 T C 1.315 175.965 174.700 -0.082 0.000 1.019 278 T CA -0.209 61.862 62.100 -0.048 0.000 1.031 278 T CB 1.256 70.040 68.868 -0.140 0.000 1.001 278 T HN 0.380 nan 8.240 nan 0.000 0.531 279 A N 1.218 123.838 122.820 -0.334 0.000 1.917 279 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 279 A C 2.049 179.602 177.584 -0.051 0.000 1.182 279 A CA 1.909 53.852 52.037 -0.156 0.000 0.633 279 A CB -1.047 17.795 19.000 -0.262 0.000 0.819 279 A HN 0.918 nan 8.150 nan 0.000 0.448 280 D N -0.642 119.706 120.400 -0.088 0.000 2.084 280 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 280 D C 2.221 178.560 176.300 0.066 0.000 0.985 280 D CA 0.956 54.954 54.000 -0.002 0.000 0.826 280 D CB -0.375 40.398 40.800 -0.044 0.000 0.978 280 D HN 0.237 nan 8.370 nan 0.000 0.456 281 R N 0.878 121.397 120.500 0.032 0.000 2.096 281 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 281 R C 2.232 178.579 176.300 0.079 0.000 1.139 281 R CA 1.170 57.300 56.100 0.050 0.000 0.952 281 R CB -0.891 29.435 30.300 0.043 0.000 0.854 281 R HN 0.159 nan 8.270 nan 0.000 0.436 282 A N 0.431 123.309 122.820 0.097 0.000 1.883 282 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 282 A C 2.112 179.793 177.584 0.161 0.000 1.186 282 A CA 1.530 53.640 52.037 0.122 0.000 0.624 282 A CB -0.887 18.188 19.000 0.124 0.000 0.822 282 A HN 0.423 nan 8.150 nan 0.000 0.444 283 Y N 0.761 121.087 120.300 0.044 0.000 2.224 283 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 283 Y C 2.223 178.200 175.900 0.128 0.000 1.146 283 Y CA 2.121 60.271 58.100 0.083 0.000 1.182 283 Y CB -0.271 38.208 38.460 0.031 0.000 0.983 283 Y HN 0.511 nan 8.280 nan 0.000 0.524 284 E N -0.440 119.791 120.200 0.053 0.000 2.107 284 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 284 E C 2.210 178.769 176.600 -0.068 0.000 0.982 284 E CA 0.815 57.190 56.400 -0.043 0.000 0.809 284 E CB -0.283 29.422 29.700 0.009 0.000 0.756 284 E HN 0.342 nan 8.360 nan 0.000 0.459 285 L N 0.648 121.867 121.223 -0.005 0.000 2.042 285 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 285 L C 2.296 179.153 176.870 -0.022 0.000 1.076 285 L CA 1.857 56.696 54.840 -0.002 0.000 0.749 285 L CB -0.622 41.465 42.059 0.046 0.000 0.893 285 L HN 0.251 nan 8.230 nan 0.000 0.432 286 Y N 0.620 120.834 120.300 -0.143 0.000 2.128 286 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 286 Y C 2.524 178.262 175.900 -0.271 0.000 1.154 286 Y CA 1.860 59.846 58.100 -0.190 0.000 1.149 286 Y CB -0.546 37.789 38.460 -0.209 0.000 0.976 286 Y HN 0.125 nan 8.280 nan 0.000 0.505 287 L N 0.090 121.023 121.223 -0.483 0.000 2.131 287 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 287 L C 2.362 178.987 176.870 -0.408 0.000 1.092 287 L CA 1.571 56.077 54.840 -0.555 0.000 0.759 287 L CB -0.797 41.016 42.059 -0.411 0.000 0.903 287 L HN 0.366 nan 8.230 nan 0.000 0.435 288 S N -1.583 113.951 115.700 -0.277 0.000 2.660 288 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 288 S C 0.357 174.829 174.600 -0.215 0.000 0.966 288 S CA 0.227 58.306 58.200 -0.203 0.000 0.940 288 S CB -0.208 62.916 63.200 -0.125 0.000 0.773 288 S HN 0.406 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.013 120.200 -0.312 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.219 56.400 -0.301 0.000 0.976 289 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440