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 3itd_1_A DATA FIRST_RESID 11 DATA SEQUENCE YIPGRLDGKV ALVTGSGRGI GAAVAVHLGR LGAKVVVNYA NSTKDAEKVV DATA SEQUENCE SEIKALGSDA IAIKADIRQV PEIVKLFDQA VAHFGHLDIA VSNSGVVSFG DATA SEQUENCE HLKDVTEEEF DRVFSLNTRG QFFVAREAYR HLTEGGRIVL TSSNTSKDFS DATA SEQUENCE VPKHSLFSGS KGAVDSFVRI FSKDCGDKKI TVNAVAPGGT VTDMFHEVSH DATA SEQUENCE HYIPNGTSYT AEQRQQMAAH ASPLHRNGWP QDVANVVGFL VSKEGEWVNG DATA SEQUENCE KVLTLDGGAA 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 11 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 11 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 12 I N 8.518 128.609 120.570 -0.799 0.000 2.362 12 I HA 0.460 4.626 4.170 -0.007 0.000 0.289 12 I C -2.370 173.186 176.117 -0.935 0.000 0.994 12 I CA -2.181 58.730 61.300 -0.648 0.000 1.158 12 I CB 1.781 39.598 38.000 -0.305 0.000 1.315 12 I HN 0.411 nan 8.210 nan 0.000 0.451 13 P HA 0.104 nan 4.420 nan 0.000 0.268 13 P C 0.932 178.163 177.300 -0.114 0.000 1.205 13 P CA 0.610 63.564 63.100 -0.242 0.000 0.771 13 P CB 0.761 32.459 31.700 -0.003 0.000 0.858 14 G N 1.926 110.738 108.800 0.020 0.000 2.304 14 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.252 14 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.252 14 G C 0.429 175.330 174.900 0.000 0.000 1.014 14 G CA -0.185 44.949 45.100 0.056 0.000 0.619 14 G HN 0.556 nan 8.290 nan 0.000 0.525 15 R N -0.378 120.068 120.500 -0.089 0.000 2.577 15 R HA 0.640 4.976 4.340 -0.007 0.000 0.269 15 R C 0.694 176.989 176.300 -0.009 0.000 1.084 15 R CA -0.188 55.858 56.100 -0.089 0.000 1.163 15 R CB 0.384 30.591 30.300 -0.155 0.000 1.100 15 R HN 0.241 nan 8.270 nan 0.000 0.547 16 L N 1.111 122.323 121.223 -0.019 0.000 3.218 16 L HA 0.228 4.563 4.340 -0.007 0.000 0.279 16 L C -0.566 176.308 176.870 0.005 0.000 1.287 16 L CA -0.344 54.504 54.840 0.012 0.000 1.024 16 L CB 0.419 42.468 42.059 -0.017 0.000 1.409 16 L HN 0.420 nan 8.230 nan 0.000 0.580 17 D N 1.597 122.001 120.400 0.008 0.000 2.488 17 D HA 0.137 4.772 4.640 -0.007 0.000 0.238 17 D C 1.307 177.628 176.300 0.035 0.000 1.138 17 D CA 1.502 55.505 54.000 0.006 0.000 0.873 17 D CB 1.509 42.309 40.800 0.000 0.000 1.183 17 D HN 0.422 nan 8.370 nan 0.000 0.458 18 G N 1.720 110.531 108.800 0.018 0.000 2.184 18 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.264 18 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.264 18 G C 0.392 175.338 174.900 0.076 0.000 0.975 18 G CA 0.277 45.403 45.100 0.044 0.000 0.642 18 G HN 0.414 nan 8.290 nan 0.000 0.536 19 K N -0.039 120.382 120.400 0.036 0.000 2.095 19 K HA 0.739 5.054 4.320 -0.007 0.000 0.252 19 K C 0.011 176.556 176.600 -0.090 0.000 0.977 19 K CA -0.691 55.623 56.287 0.044 0.000 0.900 19 K CB 2.208 34.726 32.500 0.030 0.000 1.060 19 K HN 0.201 nan 8.250 nan 0.000 0.449 20 V N 0.880 120.706 119.914 -0.146 0.000 2.487 20 V HA 0.588 4.704 4.120 -0.007 0.000 0.298 20 V C -0.484 175.512 176.094 -0.163 0.000 1.028 20 V CA -1.022 61.094 62.300 -0.306 0.000 0.860 20 V CB 1.542 33.059 31.823 -0.509 0.000 0.991 20 V HN 0.864 nan 8.190 nan 0.000 0.427 21 A N 4.931 127.661 122.820 -0.150 0.000 2.374 21 A HA 0.943 5.258 4.320 -0.007 0.000 0.317 21 A C -1.173 176.377 177.584 -0.057 0.000 1.094 21 A CA -0.620 51.376 52.037 -0.068 0.000 0.765 21 A CB 1.656 20.628 19.000 -0.047 0.000 1.268 21 A HN 0.920 nan 8.150 nan 0.000 0.438 22 L N 2.509 123.704 121.223 -0.047 0.000 2.362 22 L HA 0.790 5.126 4.340 -0.007 0.000 0.275 22 L C -1.592 175.254 176.870 -0.039 0.000 0.998 22 L CA -0.684 54.103 54.840 -0.088 0.000 0.820 22 L CB 1.855 43.758 42.059 -0.260 0.000 1.270 22 L HN 0.450 nan 8.230 nan 0.000 0.415 23 V N 3.117 123.021 119.914 -0.017 0.000 2.483 23 V HA 0.429 4.545 4.120 -0.007 0.000 0.297 23 V C 0.287 176.401 176.094 0.034 0.000 1.027 23 V CA -0.452 61.863 62.300 0.025 0.000 0.855 23 V CB 1.857 33.705 31.823 0.043 0.000 0.995 23 V HN 0.875 nan 8.190 nan 0.000 0.424 24 T N 0.676 115.260 114.554 0.051 0.000 2.902 24 T HA 0.597 4.942 4.350 -0.007 0.000 0.280 24 T C 1.050 175.800 174.700 0.084 0.000 0.992 24 T CA 0.344 62.483 62.100 0.064 0.000 1.015 24 T CB 1.458 70.372 68.868 0.076 0.000 1.044 24 T HN 2.067 nan 8.240 nan 0.000 0.520 25 G N 0.918 109.776 108.800 0.096 0.000 2.249 25 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.273 25 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.273 25 G C 0.719 175.686 174.900 0.111 0.000 1.036 25 G CA 0.333 45.496 45.100 0.106 0.000 0.824 25 G HN 0.954 nan 8.290 nan 0.000 0.504 26 S N -0.629 115.146 115.700 0.124 0.000 2.603 26 S HA 0.188 4.654 4.470 -0.007 0.000 0.229 26 S C 2.236 176.891 174.600 0.091 0.000 0.972 26 S CA 0.961 59.223 58.200 0.102 0.000 0.935 26 S CB 0.275 63.531 63.200 0.093 0.000 0.769 26 S HN 1.087 nan 8.310 nan 0.000 0.536 27 G N 1.134 110.009 108.800 0.125 0.000 2.880 27 G HA2 0.092 4.047 3.960 -0.007 0.000 0.209 27 G HA3 0.092 4.047 3.960 -0.007 0.000 0.209 27 G C 0.519 175.473 174.900 0.089 0.000 1.157 27 G CA -0.324 44.836 45.100 0.100 0.000 0.779 27 G HN 0.322 nan 8.290 nan 0.000 0.539 28 R N -1.013 119.544 120.500 0.095 0.000 2.720 28 R HA 0.466 4.801 4.340 -0.007 0.000 0.272 28 R C 1.683 178.036 176.300 0.088 0.000 0.991 28 R CA -0.238 55.918 56.100 0.093 0.000 1.010 28 R CB 1.154 31.514 30.300 0.101 0.000 1.141 28 R HN 0.025 nan 8.270 nan 0.000 0.494 29 G N 1.678 110.534 108.800 0.093 0.000 2.732 29 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.222 29 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.222 29 G C 1.236 176.188 174.900 0.086 0.000 1.203 29 G CA 1.297 46.454 45.100 0.095 0.000 0.780 29 G HN 0.557 nan 8.290 nan 0.000 0.621 30 I N 1.115 121.734 120.570 0.083 0.000 2.142 30 I HA -0.089 4.077 4.170 -0.007 0.000 0.240 30 I C 3.181 179.342 176.117 0.075 0.000 1.078 30 I CA 1.130 62.475 61.300 0.074 0.000 1.343 30 I CB -0.767 37.275 38.000 0.070 0.000 1.046 30 I HN 0.295 nan 8.210 nan 0.000 0.405 31 G N 0.538 109.385 108.800 0.080 0.000 2.440 31 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.218 31 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.218 31 G C 1.847 176.792 174.900 0.074 0.000 1.154 31 G CA 0.928 46.075 45.100 0.080 0.000 0.767 31 G HN 0.505 nan 8.290 nan 0.000 0.552 32 A N 1.101 123.963 122.820 0.070 0.000 1.902 32 A HA 0.300 4.615 4.320 -0.007 0.000 0.217 32 A C 2.820 180.440 177.584 0.061 0.000 1.181 32 A CA 2.207 54.280 52.037 0.059 0.000 0.623 32 A CB -0.764 18.267 19.000 0.051 0.000 0.818 32 A HN 0.794 nan 8.150 nan 0.000 0.443 33 A N -0.573 122.286 122.820 0.065 0.000 1.933 33 A HA 0.030 4.346 4.320 -0.007 0.000 0.218 33 A C 2.227 179.863 177.584 0.085 0.000 1.175 33 A CA 1.709 53.784 52.037 0.064 0.000 0.628 33 A CB -0.874 18.157 19.000 0.052 0.000 0.814 33 A HN 0.356 nan 8.150 nan 0.000 0.444 34 V N -0.078 119.887 119.914 0.085 0.000 2.261 34 V HA -0.269 3.847 4.120 -0.007 0.000 0.246 34 V C 3.089 179.249 176.094 0.110 0.000 1.047 34 V CA 2.028 64.393 62.300 0.108 0.000 1.015 34 V CB -1.328 30.549 31.823 0.090 0.000 0.642 34 V HN 0.620 nan 8.190 nan 0.000 0.446 35 A N -0.189 122.678 122.820 0.079 0.000 1.892 35 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 35 A C 2.386 180.004 177.584 0.056 0.000 1.188 35 A CA 2.367 54.438 52.037 0.058 0.000 0.631 35 A CB -0.847 18.182 19.000 0.049 0.000 0.822 35 A HN 0.345 nan 8.150 nan 0.000 0.447 36 V N -0.643 119.311 119.914 0.067 0.000 2.407 36 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 36 V C 2.475 178.623 176.094 0.090 0.000 1.055 36 V CA 2.533 64.871 62.300 0.063 0.000 1.049 36 V CB -1.005 30.854 31.823 0.061 0.000 0.662 36 V HN 0.827 nan 8.190 nan 0.000 0.455 37 H N 0.014 119.093 119.070 0.016 0.000 2.357 37 H HA -0.038 4.514 4.556 -0.008 0.000 0.301 37 H C 2.013 177.348 175.328 0.013 0.000 1.082 37 H CA 1.651 57.709 56.048 0.017 0.000 1.342 37 H CB -0.169 29.610 29.762 0.028 0.000 1.389 37 H HN 0.317 nan 8.280 nan 0.000 0.511 38 L N -0.862 120.363 121.223 0.002 0.000 2.083 38 L HA -0.065 4.271 4.340 -0.007 0.000 0.209 38 L C 2.757 179.575 176.870 -0.086 0.000 1.083 38 L CA 1.047 55.848 54.840 -0.065 0.000 0.752 38 L CB -0.874 41.178 42.059 -0.011 0.000 0.899 38 L HN 0.451 nan 8.230 nan 0.000 0.433 39 G N 0.022 108.790 108.800 -0.053 0.000 2.418 39 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.217 39 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.217 39 G C 1.769 176.628 174.900 -0.069 0.000 1.158 39 G CA 0.706 45.773 45.100 -0.055 0.000 0.771 39 G HN 0.268 nan 8.290 nan 0.000 0.545 40 R N -0.091 120.361 120.500 -0.079 0.000 2.096 40 R HA 0.108 4.444 4.340 -0.007 0.000 0.235 40 R C 2.298 178.521 176.300 -0.128 0.000 1.127 40 R CA 0.773 56.823 56.100 -0.084 0.000 0.968 40 R CB -0.302 29.964 30.300 -0.056 0.000 0.861 40 R HN 0.389 nan 8.270 nan 0.000 0.440 41 L N -0.759 120.346 121.223 -0.198 0.000 2.552 41 L HA 0.102 4.438 4.340 -0.007 0.000 0.227 41 L C 1.272 178.077 176.870 -0.108 0.000 1.146 41 L CA 0.810 55.544 54.840 -0.177 0.000 0.858 41 L CB 0.295 42.219 42.059 -0.224 0.000 0.969 41 L HN 0.655 nan 8.230 nan 0.000 0.451 42 G N -0.923 107.821 108.800 -0.092 0.000 2.192 42 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.193 42 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.193 42 G C 0.341 175.196 174.900 -0.076 0.000 0.999 42 G CA -0.196 44.861 45.100 -0.071 0.000 0.659 42 G HN 0.420 nan 8.290 nan 0.000 0.503 43 A N 0.466 123.234 122.820 -0.088 0.000 2.407 43 A HA 0.648 4.963 4.320 -0.007 0.000 0.248 43 A C 0.573 178.056 177.584 -0.169 0.000 1.082 43 A CA 0.265 52.232 52.037 -0.116 0.000 0.785 43 A CB 0.364 19.303 19.000 -0.101 0.000 1.020 43 A HN 0.388 nan 8.150 nan 0.000 0.489 44 K N 0.503 120.730 120.400 -0.289 0.000 2.218 44 K HA 0.498 4.813 4.320 -0.007 0.000 0.276 44 K C -1.054 175.275 176.600 -0.452 0.000 1.022 44 K CA -0.271 55.730 56.287 -0.476 0.000 0.946 44 K CB 1.298 33.225 32.500 -0.954 0.000 1.000 44 K HN 0.372 nan 8.250 nan 0.000 0.468 45 V N 2.732 122.490 119.914 -0.260 0.000 2.588 45 V HA 0.182 4.298 4.120 -0.007 0.000 0.304 45 V C -0.469 175.698 176.094 0.121 0.000 1.042 45 V CA -1.072 61.186 62.300 -0.069 0.000 0.877 45 V CB 1.905 33.714 31.823 -0.023 0.000 0.996 45 V HN 0.450 nan 8.190 nan 0.000 0.425 46 V N 5.443 125.431 119.914 0.123 0.000 2.368 46 V HA 0.220 4.335 4.120 -0.007 0.000 0.266 46 V C 0.188 176.313 176.094 0.053 0.000 1.045 46 V CA -0.378 61.999 62.300 0.128 0.000 0.899 46 V CB 1.502 33.362 31.823 0.061 0.000 1.006 46 V HN 0.639 nan 8.190 nan 0.000 0.470 47 V N 6.548 126.504 119.914 0.070 0.000 2.338 47 V HA 0.169 4.285 4.120 -0.007 0.000 0.255 47 V C 0.681 176.866 176.094 0.152 0.000 1.082 47 V CA -0.188 62.160 62.300 0.080 0.000 0.951 47 V CB 0.233 32.087 31.823 0.051 0.000 1.102 47 V HN 0.908 nan 8.190 nan 0.000 0.489 48 N N 4.801 123.568 118.700 0.113 0.000 2.498 48 N HA 0.446 5.181 4.740 -0.007 0.000 0.287 48 N C -1.125 174.511 175.510 0.209 0.000 1.097 48 N CA -0.227 52.892 53.050 0.114 0.000 0.973 48 N CB 1.885 40.361 38.487 -0.019 0.000 1.153 48 N HN 0.605 nan 8.380 nan 0.000 0.472 49 Y N -0.506 119.795 120.300 0.001 0.000 2.656 49 Y HA 0.636 5.182 4.550 -0.008 0.000 0.334 49 Y C -0.532 175.380 175.900 0.020 0.000 1.179 49 Y CA -0.944 57.166 58.100 0.016 0.000 1.050 49 Y CB 0.818 39.287 38.460 0.015 0.000 1.308 49 Y HN 0.355 nan 8.280 nan 0.000 0.456 50 A N 0.542 123.380 122.820 0.030 0.000 2.085 50 A HA 0.192 4.508 4.320 -0.007 0.000 0.208 50 A C 0.986 178.579 177.584 0.015 0.000 1.191 50 A CA 1.208 53.221 52.037 -0.040 0.000 0.799 50 A CB -0.258 18.763 19.000 0.036 0.000 0.877 50 A HN 0.801 nan 8.150 nan 0.000 0.473 51 N N -0.918 117.906 118.700 0.208 0.000 3.490 51 N HA 0.050 4.786 4.740 -0.007 0.000 0.213 51 N C 0.293 175.976 175.510 0.289 0.000 1.237 51 N CA 0.783 53.949 53.050 0.193 0.000 1.142 51 N CB 0.218 38.784 38.487 0.130 0.000 1.246 51 N HN 0.039 nan 8.380 nan 0.000 0.684 52 S N 0.514 116.349 115.700 0.225 0.000 2.430 52 S HA 0.202 4.667 4.470 -0.007 0.000 0.282 52 S C 0.679 175.276 174.600 -0.006 0.000 1.186 52 S CA -0.110 58.158 58.200 0.112 0.000 1.060 52 S CB 0.016 63.242 63.200 0.044 0.000 0.966 52 S HN 0.383 nan 8.310 nan 0.000 0.501 53 T N 5.442 120.026 114.554 0.051 0.000 2.746 53 T HA -0.102 4.244 4.350 -0.007 0.000 0.267 53 T C 1.818 176.396 174.700 -0.203 0.000 1.039 53 T CA 1.357 63.376 62.100 -0.134 0.000 1.142 53 T CB -0.198 68.726 68.868 0.094 0.000 0.866 53 T HN 0.714 nan 8.240 nan 0.000 0.444 54 K N 0.784 121.130 120.400 -0.090 0.000 2.044 54 K HA -0.209 4.107 4.320 -0.007 0.000 0.210 54 K C 1.857 178.393 176.600 -0.107 0.000 1.049 54 K CA 1.969 58.210 56.287 -0.077 0.000 0.927 54 K CB -0.153 32.327 32.500 -0.033 0.000 0.713 54 K HN 0.182 nan 8.250 nan 0.000 0.443 55 D N 0.119 120.453 120.400 -0.110 0.000 2.104 55 D HA -0.162 4.474 4.640 -0.007 0.000 0.194 55 D C 1.794 177.993 176.300 -0.169 0.000 0.994 55 D CA 1.534 55.472 54.000 -0.103 0.000 0.830 55 D CB -0.367 40.398 40.800 -0.059 0.000 0.959 55 D HN 0.384 nan 8.370 nan 0.000 0.452 56 A N 1.197 123.809 122.820 -0.348 0.000 1.933 56 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 56 A C 1.994 179.418 177.584 -0.266 0.000 1.175 56 A CA 1.306 53.078 52.037 -0.442 0.000 0.628 56 A CB -0.326 17.985 19.000 -1.150 0.000 0.814 56 A HN 0.067 nan 8.150 nan 0.000 0.444 57 E N 0.263 120.325 120.200 -0.229 0.000 2.204 57 E HA -0.144 4.202 4.350 -0.007 0.000 0.194 57 E C 1.833 178.387 176.600 -0.077 0.000 0.989 57 E CA 0.962 57.287 56.400 -0.124 0.000 0.824 57 E CB -0.259 29.384 29.700 -0.096 0.000 0.756 57 E HN 0.656 nan 8.360 nan 0.000 0.477 58 K N 0.498 120.853 120.400 -0.075 0.000 2.057 58 K HA -0.088 4.228 4.320 -0.007 0.000 0.207 58 K C 2.241 178.821 176.600 -0.034 0.000 1.049 58 K CA 1.068 57.329 56.287 -0.044 0.000 0.931 58 K CB -0.069 32.409 32.500 -0.037 0.000 0.714 58 K HN -0.040 nan 8.250 nan 0.000 0.440 59 V N 1.030 120.918 119.914 -0.044 0.000 2.307 59 V HA -0.222 3.893 4.120 -0.007 0.000 0.245 59 V C 2.314 178.401 176.094 -0.013 0.000 1.045 59 V CA 1.438 63.725 62.300 -0.022 0.000 1.024 59 V CB -0.362 31.448 31.823 -0.022 0.000 0.651 59 V HN 0.070 nan 8.190 nan 0.000 0.449 60 V N 0.025 119.924 119.914 -0.024 0.000 2.282 60 V HA -0.314 3.802 4.120 -0.007 0.000 0.249 60 V C 2.605 178.701 176.094 0.002 0.000 1.057 60 V CA 2.573 64.871 62.300 -0.004 0.000 1.032 60 V CB -0.838 30.976 31.823 -0.014 0.000 0.645 60 V HN 0.559 nan 8.190 nan 0.000 0.447 61 S N -1.059 114.637 115.700 -0.008 0.000 2.368 61 S HA -0.215 4.251 4.470 -0.007 0.000 0.225 61 S C 1.935 176.536 174.600 0.001 0.000 1.030 61 S CA 1.519 59.717 58.200 -0.003 0.000 0.999 61 S CB -0.286 62.909 63.200 -0.009 0.000 0.844 61 S HN 0.676 nan 8.310 nan 0.000 0.459 62 E N 0.575 120.775 120.200 0.000 0.000 2.058 62 E HA -0.132 4.213 4.350 -0.007 0.000 0.194 62 E C 2.015 178.619 176.600 0.007 0.000 0.997 62 E CA 1.139 57.542 56.400 0.004 0.000 0.801 62 E CB -0.272 29.432 29.700 0.006 0.000 0.746 62 E HN 0.482 nan 8.360 nan 0.000 0.450 63 I N 1.101 121.676 120.570 0.010 0.000 2.226 63 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 63 I C 2.335 178.457 176.117 0.010 0.000 1.100 63 I CA 1.220 62.525 61.300 0.009 0.000 1.374 63 I CB -0.169 37.839 38.000 0.013 0.000 1.057 63 I HN 0.014 nan 8.210 nan 0.000 0.413 64 K N 0.852 121.262 120.400 0.017 0.000 2.057 64 K HA -0.150 4.165 4.320 -0.007 0.000 0.207 64 K C 2.229 178.836 176.600 0.011 0.000 1.049 64 K CA 1.517 57.816 56.287 0.019 0.000 0.931 64 K CB -0.292 32.223 32.500 0.025 0.000 0.714 64 K HN 0.319 nan 8.250 nan 0.000 0.440 65 A N 1.272 124.096 122.820 0.007 0.000 2.019 65 A HA -0.100 4.216 4.320 -0.007 0.000 0.219 65 A C 1.984 179.569 177.584 0.002 0.000 1.164 65 A CA 1.123 53.163 52.037 0.004 0.000 0.644 65 A CB -0.501 18.500 19.000 0.002 0.000 0.805 65 A HN 0.177 nan 8.150 nan 0.000 0.449 66 L N -1.680 119.543 121.223 0.001 0.000 2.465 66 L HA 0.086 4.422 4.340 -0.007 0.000 0.224 66 L C 1.763 178.629 176.870 -0.007 0.000 1.145 66 L CA 0.738 55.576 54.840 -0.004 0.000 0.834 66 L CB -0.223 41.833 42.059 -0.005 0.000 0.944 66 L HN 0.615 nan 8.230 nan 0.000 0.451 67 G N -1.110 107.688 108.800 -0.004 0.000 2.168 67 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.197 67 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.197 67 G C 0.180 175.076 174.900 -0.007 0.000 0.997 67 G CA 0.009 45.107 45.100 -0.004 0.000 0.658 67 G HN 0.243 nan 8.290 nan 0.000 0.513 68 S N -0.195 115.499 115.700 -0.009 0.000 2.621 68 S HA 0.612 5.078 4.470 -0.007 0.000 0.302 68 S C -0.626 173.979 174.600 0.007 0.000 1.093 68 S CA -0.509 57.680 58.200 -0.017 0.000 1.017 68 S CB 2.053 65.227 63.200 -0.043 0.000 1.077 68 S HN 0.341 nan 8.310 nan 0.000 0.517 69 D N 0.937 121.345 120.400 0.013 0.000 2.313 69 D HA 0.692 5.328 4.640 -0.007 0.000 0.247 69 D C -0.521 175.859 176.300 0.133 0.000 1.094 69 D CA 0.012 54.075 54.000 0.105 0.000 0.925 69 D CB 1.311 42.229 40.800 0.197 0.000 1.188 69 D HN 0.647 nan 8.370 nan 0.000 0.430 70 A N 2.334 125.295 122.820 0.236 0.000 2.612 70 A HA 0.692 5.007 4.320 -0.007 0.000 0.293 70 A C -1.518 176.194 177.584 0.213 0.000 1.075 70 A CA -0.659 51.524 52.037 0.244 0.000 0.680 70 A CB 1.029 20.089 19.000 0.100 0.000 1.279 70 A HN 0.547 nan 8.150 nan 0.000 0.411 71 I N 0.225 120.888 120.570 0.154 0.000 2.722 71 I HA 0.701 4.867 4.170 -0.007 0.000 0.295 71 I C -0.222 175.890 176.117 -0.010 0.000 1.161 71 I CA -0.655 60.620 61.300 -0.040 0.000 1.032 71 I CB 2.000 39.779 38.000 -0.368 0.000 1.244 71 I HN 1.020 nan 8.210 nan 0.000 0.421 72 A N 8.182 130.992 122.820 -0.015 0.000 2.276 72 A HA 0.744 5.059 4.320 -0.007 0.000 0.300 72 A C -0.815 176.840 177.584 0.118 0.000 1.235 72 A CA -0.285 51.798 52.037 0.077 0.000 0.867 72 A CB 0.100 19.112 19.000 0.020 0.000 1.137 72 A HN 0.597 nan 8.150 nan 0.000 0.527 73 I N 2.657 123.306 120.570 0.130 0.000 2.410 73 I HA 0.279 4.445 4.170 -0.007 0.000 0.286 73 I C 0.196 176.265 176.117 -0.079 0.000 1.009 73 I CA -0.512 60.800 61.300 0.021 0.000 1.111 73 I CB 1.873 39.831 38.000 -0.071 0.000 1.262 73 I HN 0.683 nan 8.210 nan 0.000 0.443 74 K N 4.866 125.110 120.400 -0.261 0.000 2.237 74 K HA 0.750 5.065 4.320 -0.007 0.000 0.270 74 K C -0.699 175.706 176.600 -0.325 0.000 1.015 74 K CA -0.193 55.697 56.287 -0.662 0.000 0.949 74 K CB 1.115 33.215 32.500 -0.668 0.000 0.976 74 K HN 0.778 nan 8.250 nan 0.000 0.472 75 A N 2.787 125.429 122.820 -0.298 0.000 2.566 75 A HA 0.196 4.511 4.320 -0.007 0.000 0.297 75 A C -1.759 175.760 177.584 -0.108 0.000 1.059 75 A CA -0.818 51.131 52.037 -0.146 0.000 0.691 75 A CB 1.431 20.385 19.000 -0.077 0.000 1.282 75 A HN 0.743 nan 8.150 nan 0.000 0.401 76 D N 2.534 122.898 120.400 -0.061 0.000 2.374 76 D HA 0.224 4.860 4.640 -0.007 0.000 0.240 76 D C 0.947 177.254 176.300 0.012 0.000 1.229 76 D CA -0.425 53.562 54.000 -0.021 0.000 0.895 76 D CB 0.279 41.071 40.800 -0.013 0.000 1.046 76 D HN 0.313 nan 8.370 nan 0.000 0.498 77 I N 3.646 124.236 120.570 0.033 0.000 2.756 77 I HA -0.130 4.035 4.170 -0.007 0.000 0.262 77 I C 2.060 178.228 176.117 0.086 0.000 1.225 77 I CA 0.563 61.907 61.300 0.073 0.000 1.472 77 I CB -0.500 37.555 38.000 0.091 0.000 1.094 77 I HN 0.411 nan 8.210 nan 0.000 0.454 78 R N 0.654 121.194 120.500 0.066 0.000 2.193 78 R HA -0.070 4.266 4.340 -0.007 0.000 0.229 78 R C 0.516 176.840 176.300 0.041 0.000 1.110 78 R CA 0.586 56.727 56.100 0.067 0.000 0.988 78 R CB -0.064 30.271 30.300 0.059 0.000 0.871 78 R HN 0.518 nan 8.270 nan 0.000 0.458 79 Q N 0.716 120.529 119.800 0.022 0.000 2.398 79 Q HA 0.139 4.475 4.340 -0.007 0.000 0.251 79 Q C 0.887 176.874 176.000 -0.023 0.000 0.999 79 Q CA -0.395 55.403 55.803 -0.009 0.000 0.874 79 Q CB 2.105 30.838 28.738 -0.008 0.000 1.215 79 Q HN -0.032 nan 8.270 nan 0.000 0.470 80 V N 4.275 124.137 119.914 -0.087 0.000 2.324 80 V HA -0.219 3.897 4.120 -0.007 0.000 0.250 80 V C -0.954 175.101 176.094 -0.065 0.000 1.060 80 V CA 1.819 64.039 62.300 -0.134 0.000 1.042 80 V CB -1.175 30.392 31.823 -0.427 0.000 0.650 80 V HN 0.651 nan 8.190 nan 0.000 0.450 81 P HA -0.143 nan 4.420 nan 0.000 0.219 81 P C 1.530 178.833 177.300 0.004 0.000 1.146 81 P CA 1.294 64.381 63.100 -0.023 0.000 0.808 81 P CB -0.030 31.655 31.700 -0.025 0.000 0.779 82 E N -0.845 119.357 120.200 0.004 0.000 2.152 82 E HA -0.064 4.281 4.350 -0.007 0.000 0.192 82 E C 1.981 178.608 176.600 0.044 0.000 0.983 82 E CA 0.636 57.043 56.400 0.012 0.000 0.818 82 E CB -0.420 29.277 29.700 -0.004 0.000 0.758 82 E HN 0.301 nan 8.360 nan 0.000 0.467 83 I N 0.880 121.495 120.570 0.075 0.000 2.179 83 I HA -0.260 3.905 4.170 -0.007 0.000 0.242 83 I C 2.417 178.650 176.117 0.194 0.000 1.088 83 I CA 0.817 62.215 61.300 0.163 0.000 1.357 83 I CB -0.423 37.681 38.000 0.174 0.000 1.051 83 I HN -0.045 nan 8.210 nan 0.000 0.409 84 V N 1.153 121.136 119.914 0.114 0.000 2.252 84 V HA -0.343 3.772 4.120 -0.007 0.000 0.249 84 V C 2.493 178.652 176.094 0.108 0.000 1.056 84 V CA 2.028 64.400 62.300 0.119 0.000 1.022 84 V CB -0.792 31.084 31.823 0.090 0.000 0.641 84 V HN 0.401 nan 8.190 nan 0.000 0.445 85 K N -0.531 119.911 120.400 0.070 0.000 2.057 85 K HA -0.194 4.122 4.320 -0.007 0.000 0.207 85 K C 2.127 178.737 176.600 0.018 0.000 1.049 85 K CA 1.578 57.890 56.287 0.042 0.000 0.931 85 K CB -0.481 32.030 32.500 0.018 0.000 0.714 85 K HN 0.336 nan 8.250 nan 0.000 0.440 86 L N 0.666 121.899 121.223 0.017 0.000 1.990 86 L HA -0.179 4.156 4.340 -0.007 0.000 0.213 86 L C 1.966 178.755 176.870 -0.135 0.000 1.072 86 L CA 1.805 56.609 54.840 -0.061 0.000 0.755 86 L CB -0.630 41.389 42.059 -0.065 0.000 0.889 86 L HN 0.016 nan 8.230 nan 0.000 0.432 87 F N 0.214 120.036 119.950 -0.213 0.000 2.186 87 F HA -0.165 4.357 4.527 -0.008 0.000 0.299 87 F C 2.315 177.880 175.800 -0.391 0.000 1.090 87 F CA 1.570 59.317 58.000 -0.420 0.000 1.307 87 F CB -0.652 37.856 39.000 -0.819 0.000 1.019 87 F HN 0.189 nan 8.300 nan 0.000 0.489 88 D N -0.038 120.328 120.400 -0.056 0.000 2.104 88 D HA -0.198 4.438 4.640 -0.007 0.000 0.194 88 D C 2.174 178.505 176.300 0.051 0.000 0.994 88 D CA 1.359 55.418 54.000 0.099 0.000 0.830 88 D CB -0.570 40.307 40.800 0.129 0.000 0.959 88 D HN 0.375 nan 8.370 nan 0.000 0.452 89 Q N 0.161 119.962 119.800 0.002 0.000 2.167 89 Q HA -0.040 4.295 4.340 -0.007 0.000 0.202 89 Q C 2.200 178.184 176.000 -0.026 0.000 0.970 89 Q CA 1.205 56.998 55.803 -0.017 0.000 0.855 89 Q CB -0.079 28.632 28.738 -0.044 0.000 0.911 89 Q HN 0.225 nan 8.270 nan 0.000 0.438 90 A N 0.424 123.211 122.820 -0.055 0.000 1.858 90 A HA -0.156 4.159 4.320 -0.007 0.000 0.216 90 A C 2.319 179.940 177.584 0.061 0.000 1.190 90 A CA 1.526 53.548 52.037 -0.025 0.000 0.617 90 A CB -0.754 18.171 19.000 -0.125 0.000 0.827 90 A HN 0.215 nan 8.150 nan 0.000 0.443 91 V N -0.184 119.776 119.914 0.077 0.000 2.427 91 V HA -0.195 3.921 4.120 -0.007 0.000 0.248 91 V C 3.025 179.176 176.094 0.094 0.000 1.051 91 V CA 1.772 64.147 62.300 0.125 0.000 1.048 91 V CB -1.227 30.715 31.823 0.197 0.000 0.666 91 V HN 0.617 nan 8.190 nan 0.000 0.456 92 A N -0.443 122.419 122.820 0.070 0.000 1.933 92 A HA -0.296 4.019 4.320 -0.007 0.000 0.218 92 A C 2.114 179.699 177.584 0.001 0.000 1.175 92 A CA 2.375 54.437 52.037 0.041 0.000 0.628 92 A CB -0.745 18.276 19.000 0.036 0.000 0.814 92 A HN 0.730 nan 8.150 nan 0.000 0.444 93 H N -2.148 116.842 119.070 -0.133 0.000 2.333 93 H HA 0.020 4.572 4.556 -0.008 0.000 0.302 93 H C 1.176 176.310 175.328 -0.323 0.000 1.075 93 H CA 1.894 57.762 56.048 -0.300 0.000 1.348 93 H CB -0.148 29.306 29.762 -0.514 0.000 1.393 93 H HN 0.409 nan 8.280 nan 0.000 0.509 94 F N -0.948 118.965 119.950 -0.061 0.000 2.749 94 F HA 0.277 4.799 4.527 -0.007 0.000 0.300 94 F C 2.107 177.859 175.800 -0.080 0.000 1.103 94 F CA 0.699 58.625 58.000 -0.124 0.000 1.342 94 F CB 0.560 39.498 39.000 -0.104 0.000 1.098 94 F HN 0.482 nan 8.300 nan 0.000 0.586 95 G N -0.378 108.498 108.800 0.126 0.000 2.358 95 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.224 95 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.224 95 G C 0.348 175.390 174.900 0.237 0.000 1.073 95 G CA 0.263 45.459 45.100 0.161 0.000 0.635 95 G HN 0.574 nan 8.290 nan 0.000 0.509 96 H N -1.524 117.616 119.070 0.117 0.000 2.918 96 H HA 0.782 5.333 4.556 -0.008 0.000 0.303 96 H C -2.074 173.323 175.328 0.116 0.000 1.380 96 H CA -0.750 55.357 56.048 0.099 0.000 1.134 96 H CB 1.374 31.171 29.762 0.058 0.000 1.842 96 H HN 0.827 nan 8.280 nan 0.000 0.533 97 L N 1.284 122.574 121.223 0.112 0.000 2.470 97 L HA 0.342 4.678 4.340 -0.007 0.000 0.268 97 L C -0.438 176.518 176.870 0.144 0.000 0.964 97 L CA -0.157 54.714 54.840 0.051 0.000 0.839 97 L CB 1.910 44.043 42.059 0.122 0.000 1.276 97 L HN 0.753 nan 8.230 nan 0.000 0.403 98 D N 4.291 124.751 120.400 0.100 0.000 2.379 98 D HA 0.291 4.926 4.640 -0.007 0.000 0.218 98 D C 0.067 176.411 176.300 0.074 0.000 1.006 98 D CA 1.007 55.074 54.000 0.111 0.000 0.893 98 D CB 1.263 42.132 40.800 0.114 0.000 1.019 98 D HN 0.319 nan 8.370 nan 0.000 0.503 99 I N 0.775 121.379 120.570 0.058 0.000 2.533 99 I HA 0.456 4.621 4.170 -0.007 0.000 0.290 99 I C -1.038 175.125 176.117 0.076 0.000 1.056 99 I CA -0.835 60.498 61.300 0.055 0.000 1.057 99 I CB 2.462 40.479 38.000 0.028 0.000 1.240 99 I HN -0.206 nan 8.210 nan 0.000 0.423 100 A N 6.139 129.025 122.820 0.109 0.000 2.335 100 A HA 0.831 5.147 4.320 -0.007 0.000 0.304 100 A C -1.183 176.472 177.584 0.119 0.000 1.118 100 A CA -0.510 51.615 52.037 0.146 0.000 0.757 100 A CB 1.439 20.619 19.000 0.301 0.000 1.188 100 A HN 0.400 nan 8.150 nan 0.000 0.460 101 V N 2.017 121.989 119.914 0.096 0.000 2.444 101 V HA 0.554 4.669 4.120 -0.007 0.000 0.294 101 V C 0.345 176.497 176.094 0.098 0.000 1.022 101 V CA -0.496 61.859 62.300 0.091 0.000 0.850 101 V CB 1.694 33.562 31.823 0.075 0.000 0.992 101 V HN 0.914 nan 8.190 nan 0.000 0.426 102 S N 4.224 119.988 115.700 0.108 0.000 2.438 102 S HA 0.376 4.842 4.470 -0.007 0.000 0.293 102 S C 0.477 175.133 174.600 0.093 0.000 1.141 102 S CA -0.649 57.616 58.200 0.108 0.000 1.080 102 S CB 0.297 63.571 63.200 0.123 0.000 0.978 102 S HN 0.763 nan 8.310 nan 0.000 0.479 103 N N 3.343 122.097 118.700 0.090 0.000 2.328 103 N HA 0.104 4.839 4.740 -0.007 0.000 0.247 103 N C -0.769 174.796 175.510 0.092 0.000 1.165 103 N CA -0.184 52.919 53.050 0.088 0.000 0.873 103 N CB 0.916 39.456 38.487 0.087 0.000 1.125 103 N HN 0.345 nan 8.380 nan 0.000 0.513 104 S N 0.732 116.487 115.700 0.091 0.000 2.499 104 S HA 0.620 5.085 4.470 -0.007 0.000 0.275 104 S C 0.682 175.330 174.600 0.081 0.000 1.257 104 S CA -0.445 57.808 58.200 0.089 0.000 1.050 104 S CB 1.475 64.730 63.200 0.092 0.000 0.937 104 S HN 0.491 nan 8.310 nan 0.000 0.490 105 G N 1.002 109.856 108.800 0.091 0.000 2.411 105 G HA2 0.506 4.462 3.960 -0.007 0.000 0.295 105 G HA3 0.506 4.462 3.960 -0.007 0.000 0.295 105 G C -1.345 173.634 174.900 0.131 0.000 1.542 105 G CA -0.451 44.710 45.100 0.101 0.000 0.814 105 G HN 0.992 nan 8.290 nan 0.000 0.557 106 V N -1.791 118.214 119.914 0.152 0.000 2.876 106 V HA 0.895 5.011 4.120 -0.007 0.000 0.312 106 V C -0.195 176.019 176.094 0.199 0.000 1.085 106 V CA -1.126 61.259 62.300 0.141 0.000 0.945 106 V CB 1.227 33.106 31.823 0.093 0.000 1.017 106 V HN 1.112 nan 8.190 nan 0.000 0.428 107 V N 2.240 122.179 119.914 0.042 0.000 2.997 107 V HA 0.873 4.989 4.120 -0.007 0.000 0.311 107 V C 0.178 176.150 176.094 -0.203 0.000 1.066 107 V CA 0.598 62.751 62.300 -0.245 0.000 1.039 107 V CB 2.029 33.644 31.823 -0.346 0.000 1.081 107 V HN 1.414 nan 8.190 nan 0.000 0.467 108 S N 3.152 118.570 115.700 -0.470 0.000 2.535 108 S HA 0.750 5.216 4.470 -0.007 0.000 0.272 108 S C -1.674 172.509 174.600 -0.696 0.000 1.149 108 S CA -0.458 57.549 58.200 -0.323 0.000 0.888 108 S CB 1.096 64.236 63.200 -0.099 0.000 1.110 108 S HN 0.489 nan 8.310 nan 0.000 0.463 109 F N 1.293 121.155 119.950 -0.146 0.000 2.599 109 F HA 0.881 5.403 4.527 -0.007 0.000 0.311 109 F C 0.711 176.454 175.800 -0.095 0.000 1.076 109 F CA -0.047 57.819 58.000 -0.223 0.000 0.937 109 F CB 2.601 41.134 39.000 -0.777 0.000 1.282 109 F HN 0.957 nan 8.300 nan 0.000 0.460 110 G N 0.586 109.475 108.800 0.148 0.000 2.351 110 G HA2 0.178 4.133 3.960 -0.007 0.000 0.296 110 G HA3 0.178 4.133 3.960 -0.007 0.000 0.296 110 G C -2.193 172.801 174.900 0.157 0.000 1.685 110 G CA -1.077 44.110 45.100 0.146 0.000 0.936 110 G HN 0.859 nan 8.290 nan 0.000 0.714 111 H N 1.977 121.087 119.070 0.067 0.000 2.897 111 H HA 0.108 4.661 4.556 -0.005 0.000 0.347 111 H C 1.808 177.166 175.328 0.051 0.000 1.068 111 H CA 0.454 56.534 56.048 0.054 0.000 1.426 111 H CB 1.435 31.223 29.762 0.044 0.000 1.410 111 H HN 0.606 nan 8.280 nan 0.000 0.597 112 L N 5.940 127.237 121.223 0.122 0.000 2.034 112 L HA -0.284 4.052 4.340 -0.007 0.000 0.217 112 L C 2.517 179.535 176.870 0.246 0.000 1.077 112 L CA 2.720 57.652 54.840 0.154 0.000 0.769 112 L CB -0.712 41.376 42.059 0.048 0.000 0.890 112 L HN 0.831 nan 8.230 nan 0.000 0.435 113 K N -1.888 118.772 120.400 0.433 0.000 2.281 113 K HA -0.176 4.139 4.320 -0.007 0.000 0.203 113 K C 0.823 177.470 176.600 0.080 0.000 1.046 113 K CA 1.807 58.187 56.287 0.155 0.000 0.938 113 K CB -0.438 32.044 32.500 -0.030 0.000 0.737 113 K HN 0.436 nan 8.250 nan 0.000 0.458 114 D N 1.002 121.466 120.400 0.106 0.000 2.398 114 D HA 0.081 4.716 4.640 -0.007 0.000 0.210 114 D C -0.223 176.127 176.300 0.085 0.000 1.094 114 D CA -0.055 53.988 54.000 0.072 0.000 0.839 114 D CB 0.676 41.516 40.800 0.067 0.000 0.963 114 D HN -0.042 nan 8.370 nan 0.000 0.506 115 V N 2.622 122.598 119.914 0.104 0.000 2.521 115 V HA 0.085 4.201 4.120 -0.007 0.000 0.286 115 V C 1.110 177.260 176.094 0.093 0.000 1.034 115 V CA 0.021 62.386 62.300 0.108 0.000 1.045 115 V CB 0.757 32.658 31.823 0.131 0.000 0.974 115 V HN 0.184 nan 8.190 nan 0.000 0.480 116 T N 1.062 115.672 114.554 0.093 0.000 2.902 116 T HA 0.331 4.677 4.350 -0.007 0.000 0.280 116 T C 0.989 175.747 174.700 0.096 0.000 0.992 116 T CA -0.633 61.512 62.100 0.075 0.000 1.015 116 T CB 1.378 70.285 68.868 0.065 0.000 1.044 116 T HN 0.665 nan 8.240 nan 0.000 0.520 117 E N 0.627 120.859 120.200 0.054 0.000 2.070 117 E HA -0.229 4.117 4.350 -0.007 0.000 0.197 117 E C 1.953 178.618 176.600 0.109 0.000 1.004 117 E CA 1.814 58.241 56.400 0.046 0.000 0.805 117 E CB -0.079 29.624 29.700 0.005 0.000 0.744 117 E HN 0.754 nan 8.360 nan 0.000 0.451 118 E N 0.517 120.771 120.200 0.090 0.000 2.077 118 E HA -0.206 4.139 4.350 -0.007 0.000 0.193 118 E C 1.895 178.570 176.600 0.124 0.000 0.989 118 E CA 1.186 57.643 56.400 0.096 0.000 0.800 118 E CB -0.043 29.699 29.700 0.070 0.000 0.746 118 E HN 0.128 nan 8.360 nan 0.000 0.452 119 E N -0.125 120.153 120.200 0.130 0.000 2.072 119 E HA -0.144 4.201 4.350 -0.007 0.000 0.191 119 E C 1.637 178.335 176.600 0.164 0.000 0.985 119 E CA 0.730 57.207 56.400 0.127 0.000 0.801 119 E CB -0.338 29.427 29.700 0.109 0.000 0.750 119 E HN 0.259 nan 8.360 nan 0.000 0.452 120 F N 1.498 121.485 119.950 0.061 0.000 2.069 120 F HA -0.224 4.298 4.527 -0.008 0.000 0.298 120 F C 1.670 177.542 175.800 0.119 0.000 1.113 120 F CA 2.204 60.246 58.000 0.069 0.000 1.214 120 F CB -0.373 38.606 39.000 -0.035 0.000 0.978 120 F HN 0.048 nan 8.300 nan 0.000 0.474 121 D N -0.135 120.509 120.400 0.406 0.000 2.117 121 D HA -0.188 4.447 4.640 -0.007 0.000 0.197 121 D C 2.387 178.796 176.300 0.183 0.000 0.987 121 D CA 1.179 55.358 54.000 0.298 0.000 0.829 121 D CB -0.538 40.390 40.800 0.213 0.000 0.961 121 D HN 0.304 nan 8.370 nan 0.000 0.460 122 R N 0.666 121.249 120.500 0.137 0.000 2.096 122 R HA -0.141 4.194 4.340 -0.007 0.000 0.240 122 R C 2.064 178.410 176.300 0.077 0.000 1.139 122 R CA 1.230 57.389 56.100 0.097 0.000 0.952 122 R CB -0.199 30.152 30.300 0.084 0.000 0.854 122 R HN 0.048 nan 8.270 nan 0.000 0.436 123 V N 0.049 119.997 119.914 0.057 0.000 2.283 123 V HA -0.178 3.938 4.120 -0.007 0.000 0.243 123 V C 2.005 178.056 176.094 -0.073 0.000 1.039 123 V CA 1.648 63.940 62.300 -0.012 0.000 1.016 123 V CB -0.553 31.242 31.823 -0.046 0.000 0.650 123 V HN 0.223 nan 8.190 nan 0.000 0.449 124 F N 1.512 121.332 119.950 -0.217 0.000 2.234 124 F HA -0.146 4.376 4.527 -0.010 0.000 0.299 124 F C 2.790 178.588 175.800 -0.004 0.000 1.087 124 F CA 1.448 59.345 58.000 -0.173 0.000 1.340 124 F CB -0.639 38.202 39.000 -0.264 0.000 1.031 124 F HN 0.250 nan 8.300 nan 0.000 0.500 125 S N -0.300 115.511 115.700 0.185 0.000 2.383 125 S HA -0.205 4.261 4.470 -0.007 0.000 0.229 125 S C 1.872 176.547 174.600 0.125 0.000 1.030 125 S CA 1.462 59.758 58.200 0.161 0.000 1.002 125 S CB -0.752 62.529 63.200 0.135 0.000 0.829 125 S HN 0.348 nan 8.310 nan 0.000 0.467 126 L N 1.691 122.960 121.223 0.076 0.000 2.262 126 L HA 0.372 4.707 4.340 -0.007 0.000 0.197 126 L C 1.721 178.612 176.870 0.034 0.000 1.073 126 L CA 1.376 56.256 54.840 0.066 0.000 0.800 126 L CB -0.845 41.248 42.059 0.057 0.000 0.987 126 L HN 0.069 nan 8.230 nan 0.000 0.470 127 N N -0.999 117.664 118.700 -0.062 0.000 2.309 127 N HA -0.086 4.650 4.740 -0.007 0.000 0.182 127 N C 1.232 176.656 175.510 -0.144 0.000 1.018 127 N CA 1.760 54.719 53.050 -0.151 0.000 0.876 127 N CB -0.099 38.177 38.487 -0.351 0.000 0.972 127 N HN 0.438 nan 8.380 nan 0.000 0.434 128 T N -1.033 113.452 114.554 -0.116 0.000 3.272 128 T HA 0.157 4.503 4.350 -0.007 0.000 0.247 128 T C 1.749 176.621 174.700 0.287 0.000 0.990 128 T CA -0.217 61.897 62.100 0.023 0.000 1.213 128 T CB 0.571 69.294 68.868 -0.241 0.000 1.124 128 T HN -0.029 nan 8.240 nan 0.000 0.401 129 R N 0.966 121.620 120.500 0.257 0.000 2.070 129 R HA -0.060 4.275 4.340 -0.007 0.000 0.233 129 R C 2.581 179.120 176.300 0.398 0.000 1.137 129 R CA 1.916 58.212 56.100 0.327 0.000 0.945 129 R CB -0.863 29.628 30.300 0.320 0.000 0.845 129 R HN 0.405 nan 8.270 nan 0.000 0.430 130 G N 0.272 109.243 108.800 0.285 0.000 2.491 130 G HA2 -0.312 3.643 3.960 -0.007 0.000 0.218 130 G HA3 -0.312 3.643 3.960 -0.007 0.000 0.218 130 G C 1.268 176.323 174.900 0.258 0.000 1.180 130 G CA 0.769 46.026 45.100 0.261 0.000 0.774 130 G HN 0.424 nan 8.290 nan 0.000 0.562 131 Q N -0.889 119.039 119.800 0.214 0.000 2.167 131 Q HA -0.062 4.274 4.340 -0.007 0.000 0.202 131 Q C 2.254 178.361 176.000 0.179 0.000 0.970 131 Q CA 0.961 56.879 55.803 0.192 0.000 0.855 131 Q CB -0.238 28.605 28.738 0.175 0.000 0.911 131 Q HN 0.545 nan 8.270 nan 0.000 0.438 132 F N 0.333 120.285 119.950 0.003 0.000 2.095 132 F HA -0.221 4.300 4.527 -0.011 0.000 0.298 132 F C 1.505 177.062 175.800 -0.406 0.000 1.104 132 F CA 1.390 59.214 58.000 -0.294 0.000 1.232 132 F CB -0.115 38.499 39.000 -0.644 0.000 0.987 132 F HN -0.057 nan 8.300 nan 0.000 0.475 133 F N -0.803 119.275 119.950 0.212 0.000 2.512 133 F HA -0.025 4.499 4.527 -0.004 0.000 0.296 133 F C 2.186 177.945 175.800 -0.069 0.000 1.110 133 F CA 0.644 58.693 58.000 0.080 0.000 1.446 133 F CB -0.919 38.166 39.000 0.140 0.000 1.092 133 F HN -0.222 nan 8.300 nan 0.000 0.554 134 V N -0.015 119.972 119.914 0.121 0.000 2.343 134 V HA -0.314 3.802 4.120 -0.007 0.000 0.247 134 V C 2.590 178.595 176.094 -0.148 0.000 1.051 134 V CA 1.877 64.219 62.300 0.070 0.000 1.036 134 V CB -1.218 30.721 31.823 0.194 0.000 0.654 134 V HN 0.343 nan 8.190 nan 0.000 0.451 135 A N -0.141 122.545 122.820 -0.223 0.000 1.902 135 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 135 A C 2.419 179.676 177.584 -0.545 0.000 1.181 135 A CA 1.990 53.779 52.037 -0.413 0.000 0.623 135 A CB -0.573 18.031 19.000 -0.660 0.000 0.818 135 A HN 0.475 nan 8.150 nan 0.000 0.443 136 R N -0.511 119.633 120.500 -0.594 0.000 2.073 136 R HA -0.156 4.179 4.340 -0.007 0.000 0.234 136 R C 1.839 177.994 176.300 -0.242 0.000 1.134 136 R CA 1.696 57.537 56.100 -0.431 0.000 0.952 136 R CB -0.208 29.936 30.300 -0.260 0.000 0.850 136 R HN 0.431 nan 8.270 nan 0.000 0.433 137 E N 0.275 120.281 120.200 -0.323 0.000 2.150 137 E HA -0.116 4.230 4.350 -0.007 0.000 0.193 137 E C 1.821 178.000 176.600 -0.703 0.000 0.985 137 E CA 1.126 57.244 56.400 -0.469 0.000 0.814 137 E CB -0.222 29.053 29.700 -0.708 0.000 0.752 137 E HN 0.453 nan 8.360 nan 0.000 0.466 138 A N 0.703 123.030 122.820 -0.821 0.000 1.877 138 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 138 A C 2.180 179.699 177.584 -0.109 0.000 1.186 138 A CA 1.544 53.378 52.037 -0.338 0.000 0.620 138 A CB -0.975 17.989 19.000 -0.060 0.000 0.822 138 A HN 0.357 nan 8.150 nan 0.000 0.443 139 Y N 0.626 120.784 120.300 -0.236 0.000 2.114 139 Y HA -0.269 4.277 4.550 -0.007 0.000 0.282 139 Y C 2.498 178.319 175.900 -0.132 0.000 1.165 139 Y CA 2.321 60.310 58.100 -0.185 0.000 1.148 139 Y CB -0.262 38.038 38.460 -0.266 0.000 0.972 139 Y HN 0.254 nan 8.280 nan 0.000 0.504 140 R N -1.466 118.974 120.500 -0.101 0.000 2.115 140 R HA -0.140 4.196 4.340 -0.007 0.000 0.230 140 R C 1.548 177.652 176.300 -0.327 0.000 1.111 140 R CA 1.735 57.713 56.100 -0.202 0.000 0.976 140 R CB -0.320 29.898 30.300 -0.136 0.000 0.870 140 R HN 0.509 nan 8.270 nan 0.000 0.445 141 H N -1.207 117.782 119.070 -0.134 0.000 2.654 141 H HA 0.137 4.688 4.556 -0.008 0.000 0.264 141 H C -0.243 175.083 175.328 -0.003 0.000 0.954 141 H CA -0.218 55.821 56.048 -0.015 0.000 1.199 141 H CB 0.367 30.213 29.762 0.139 0.000 1.446 141 H HN -0.101 nan 8.280 nan 0.000 0.516 142 L N 1.940 123.185 121.223 0.037 0.000 2.439 142 L HA 0.096 4.432 4.340 -0.007 0.000 0.269 142 L C 0.881 177.742 176.870 -0.015 0.000 1.179 142 L CA 0.010 54.873 54.840 0.039 0.000 0.828 142 L CB 0.677 42.742 42.059 0.010 0.000 1.106 142 L HN 0.258 nan 8.230 nan 0.000 0.467 143 T N -0.072 114.506 114.554 0.041 0.000 2.898 143 T HA 0.170 4.516 4.350 -0.007 0.000 0.301 143 T C 0.206 174.890 174.700 -0.026 0.000 1.049 143 T CA -0.946 61.160 62.100 0.009 0.000 1.095 143 T CB 0.300 69.193 68.868 0.042 0.000 0.976 143 T HN 0.458 nan 8.240 nan 0.000 0.539 144 E N 0.867 121.040 120.200 -0.045 0.000 2.502 144 E HA 0.244 4.590 4.350 -0.007 0.000 0.261 144 E C 1.389 177.976 176.600 -0.021 0.000 0.974 144 E CA 1.226 57.601 56.400 -0.041 0.000 0.936 144 E CB 0.241 29.918 29.700 -0.039 0.000 0.926 144 E HN 1.156 nan 8.360 nan 0.000 0.459 145 G N 2.419 111.213 108.800 -0.010 0.000 2.143 145 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.249 145 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.249 145 G C 0.606 175.511 174.900 0.008 0.000 0.981 145 G CA 0.047 45.147 45.100 0.000 0.000 0.665 145 G HN 0.783 nan 8.290 nan 0.000 0.528 146 G N -0.933 107.873 108.800 0.011 0.000 2.508 146 G HA2 0.630 4.585 3.960 -0.007 0.000 0.278 146 G HA3 0.630 4.585 3.960 -0.007 0.000 0.278 146 G C -0.044 174.872 174.900 0.027 0.000 1.389 146 G CA -0.549 44.566 45.100 0.025 0.000 1.050 146 G HN 0.408 nan 8.290 nan 0.000 0.522 147 R N -1.032 119.490 120.500 0.037 0.000 2.604 147 R HA 0.446 4.781 4.340 -0.007 0.000 0.281 147 R C -1.360 174.972 176.300 0.053 0.000 1.020 147 R CA -0.526 55.595 56.100 0.035 0.000 0.899 147 R CB 1.877 32.191 30.300 0.023 0.000 1.205 147 R HN 0.429 nan 8.270 nan 0.000 0.450 148 I N 2.058 122.661 120.570 0.055 0.000 2.498 148 I HA 0.452 4.617 4.170 -0.007 0.000 0.290 148 I C -0.491 175.671 176.117 0.075 0.000 1.032 148 I CA -1.087 60.255 61.300 0.070 0.000 1.073 148 I CB 2.420 40.454 38.000 0.056 0.000 1.251 148 I HN 0.086 nan 8.210 nan 0.000 0.426 149 V N 6.845 126.809 119.914 0.083 0.000 2.531 149 V HA 0.500 4.615 4.120 -0.007 0.000 0.301 149 V C -0.053 176.097 176.094 0.094 0.000 1.034 149 V CA -0.503 61.846 62.300 0.082 0.000 0.865 149 V CB 1.971 33.837 31.823 0.072 0.000 0.995 149 V HN 0.506 nan 8.190 nan 0.000 0.424 150 L N 2.581 123.861 121.223 0.095 0.000 2.335 150 L HA 0.705 5.041 4.340 -0.007 0.000 0.268 150 L C 0.178 177.090 176.870 0.069 0.000 1.016 150 L CA -0.592 54.306 54.840 0.097 0.000 0.805 150 L CB 2.033 44.167 42.059 0.125 0.000 1.311 150 L HN 0.502 nan 8.230 nan 0.000 0.456 151 T N -0.013 114.576 114.554 0.058 0.000 2.770 151 T HA 0.338 4.684 4.350 -0.007 0.000 0.283 151 T C -0.032 174.665 174.700 -0.004 0.000 0.988 151 T CA -0.240 61.884 62.100 0.040 0.000 0.957 151 T CB 1.763 70.666 68.868 0.058 0.000 0.930 151 T HN 0.639 nan 8.240 nan 0.000 0.443 152 S N 2.474 118.166 115.700 -0.015 0.000 2.869 152 S HA 0.860 5.325 4.470 -0.007 0.000 0.237 152 S C -0.265 174.322 174.600 -0.022 0.000 1.077 152 S CA -0.468 57.692 58.200 -0.067 0.000 1.140 152 S CB 1.133 64.294 63.200 -0.065 0.000 1.187 152 S HN 0.685 nan 8.310 nan 0.000 0.571 153 S N -0.318 115.380 115.700 -0.003 0.000 2.558 153 S HA 0.264 4.730 4.470 -0.007 0.000 0.277 153 S C 0.094 174.753 174.600 0.098 0.000 1.143 153 S CA -0.243 58.018 58.200 0.102 0.000 0.865 153 S CB 0.859 64.195 63.200 0.226 0.000 1.102 153 S HN 0.804 nan 8.310 nan 0.000 0.454 154 N N 2.143 120.921 118.700 0.129 0.000 2.430 154 N HA -0.133 4.603 4.740 -0.007 0.000 0.186 154 N C 1.317 176.964 175.510 0.228 0.000 1.032 154 N CA 2.168 55.300 53.050 0.136 0.000 0.893 154 N CB -1.106 37.432 38.487 0.084 0.000 0.957 154 N HN 0.727 nan 8.380 nan 0.000 0.442 155 T N -3.742 110.981 114.554 0.281 0.000 3.088 155 T HA 0.032 4.377 4.350 -0.007 0.000 0.259 155 T C 1.843 176.608 174.700 0.109 0.000 1.122 155 T CA 0.785 63.052 62.100 0.278 0.000 1.095 155 T CB -0.306 68.809 68.868 0.412 0.000 0.930 155 T HN 0.265 nan 8.240 nan 0.000 0.508 156 S N 1.673 117.396 115.700 0.039 0.000 2.356 156 S HA -0.084 4.381 4.470 -0.007 0.000 0.223 156 S C 1.868 176.457 174.600 -0.019 0.000 1.032 156 S CA 1.203 59.374 58.200 -0.047 0.000 1.005 156 S CB -0.137 63.007 63.200 -0.094 0.000 0.867 156 S HN 0.699 nan 8.310 nan 0.000 0.449 157 K N -1.344 119.067 120.400 0.018 0.000 2.550 157 K HA 0.235 4.551 4.320 -0.007 0.000 0.205 157 K C 0.843 177.479 176.600 0.060 0.000 1.429 157 K CA 0.391 56.691 56.287 0.021 0.000 0.997 157 K CB 0.258 32.759 32.500 0.002 0.000 1.328 157 K HN 0.141 nan 8.250 nan 0.000 0.546 158 D N -0.093 120.364 120.400 0.096 0.000 2.354 158 D HA 0.069 4.704 4.640 -0.007 0.000 0.209 158 D C -0.707 175.730 176.300 0.227 0.000 1.015 158 D CA 0.559 54.630 54.000 0.119 0.000 0.867 158 D CB 0.455 41.303 40.800 0.081 0.000 0.933 158 D HN -0.046 nan 8.370 nan 0.000 0.520 159 F N 0.714 120.692 119.950 0.046 0.000 2.573 159 F HA 0.378 4.895 4.527 -0.017 0.000 0.316 159 F C -1.164 174.694 175.800 0.096 0.000 1.148 159 F CA -1.364 56.675 58.000 0.066 0.000 0.940 159 F CB 1.777 40.818 39.000 0.068 0.000 1.214 159 F HN -0.457 nan 8.300 nan 0.000 0.448 160 S N 4.810 120.416 115.700 -0.157 0.000 2.498 160 S HA 0.648 5.113 4.470 -0.007 0.000 0.324 160 S C -0.993 173.377 174.600 -0.384 0.000 1.071 160 S CA -0.597 57.489 58.200 -0.189 0.000 1.113 160 S CB 1.248 64.413 63.200 -0.057 0.000 0.976 160 S HN 0.389 nan 8.310 nan 0.000 0.462 161 V N 5.810 125.546 119.914 -0.297 0.000 2.384 161 V HA 0.376 4.492 4.120 -0.007 0.000 0.287 161 V C -2.254 173.811 176.094 -0.047 0.000 1.020 161 V CA -2.165 59.997 62.300 -0.230 0.000 0.850 161 V CB 1.133 32.877 31.823 -0.131 0.000 0.987 161 V HN 0.576 nan 8.190 nan 0.000 0.436 162 P HA 0.164 nan 4.420 nan 0.000 0.267 162 P C 0.090 177.403 177.300 0.021 0.000 1.200 162 P CA -0.175 62.911 63.100 -0.022 0.000 0.772 162 P CB 0.167 31.855 31.700 -0.020 0.000 0.855 163 K N -0.410 119.995 120.400 0.008 0.000 3.129 163 K HA -0.244 4.071 4.320 -0.007 0.000 0.273 163 K C 0.122 176.810 176.600 0.148 0.000 1.123 163 K CA 0.613 56.935 56.287 0.059 0.000 0.800 163 K CB -2.052 30.506 32.500 0.096 0.000 1.238 163 K HN 0.609 nan 8.250 nan 0.000 0.492 164 H N -0.696 118.357 119.070 -0.029 0.000 2.777 164 H HA 0.185 4.737 4.556 -0.008 0.000 0.244 164 H C 1.224 176.536 175.328 -0.027 0.000 1.185 164 H CA 0.395 56.405 56.048 -0.063 0.000 0.945 164 H CB 0.389 30.131 29.762 -0.034 0.000 1.994 164 H HN 0.232 nan 8.280 nan 0.000 0.638 165 S N -0.526 115.170 115.700 -0.007 0.000 2.368 165 S HA -0.146 4.319 4.470 -0.007 0.000 0.224 165 S C 2.080 176.652 174.600 -0.046 0.000 1.029 165 S CA 1.138 59.319 58.200 -0.032 0.000 0.988 165 S CB -0.328 62.867 63.200 -0.009 0.000 0.838 165 S HN 0.320 nan 8.310 nan 0.000 0.462 166 L N 0.632 121.840 121.223 -0.026 0.000 2.017 166 L HA 0.098 4.434 4.340 -0.007 0.000 0.208 166 L C 2.212 179.025 176.870 -0.095 0.000 1.073 166 L CA 1.895 56.732 54.840 -0.004 0.000 0.745 166 L CB -1.024 41.040 42.059 0.009 0.000 0.894 166 L HN 0.394 nan 8.230 nan 0.000 0.432 167 F N -0.520 119.204 119.950 -0.377 0.000 2.113 167 F HA -0.164 4.358 4.527 -0.007 0.000 0.297 167 F C 2.476 178.003 175.800 -0.454 0.000 1.103 167 F CA 1.664 59.371 58.000 -0.489 0.000 1.248 167 F CB -0.433 38.141 39.000 -0.709 0.000 0.999 167 F HN 0.085 nan 8.300 nan 0.000 0.475 168 S N 0.391 115.881 115.700 -0.351 0.000 2.365 168 S HA -0.193 4.273 4.470 -0.007 0.000 0.225 168 S C 2.297 176.736 174.600 -0.268 0.000 1.039 168 S CA 1.367 59.409 58.200 -0.263 0.000 1.033 168 S CB -1.374 61.746 63.200 -0.134 0.000 0.887 168 S HN 0.628 nan 8.310 nan 0.000 0.447 169 G N 1.430 110.120 108.800 -0.183 0.000 2.422 169 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.218 169 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.218 169 G C 1.658 176.421 174.900 -0.227 0.000 1.146 169 G CA 1.310 46.358 45.100 -0.087 0.000 0.769 169 G HN 0.663 nan 8.290 nan 0.000 0.547 170 S N 0.533 115.900 115.700 -0.555 0.000 2.400 170 S HA -0.066 4.399 4.470 -0.007 0.000 0.232 170 S C 2.126 176.278 174.600 -0.746 0.000 1.025 170 S CA 1.483 59.010 58.200 -1.122 0.000 0.993 170 S CB -0.101 62.319 63.200 -1.301 0.000 0.808 170 S HN 0.206 nan 8.310 nan 0.000 0.478 171 K N 1.119 121.131 120.400 -0.647 0.000 2.262 171 K HA 0.271 4.587 4.320 -0.007 0.000 0.200 171 K C 2.349 178.745 176.600 -0.339 0.000 1.049 171 K CA 0.958 56.958 56.287 -0.479 0.000 0.979 171 K CB -1.358 30.848 32.500 -0.490 0.000 0.773 171 K HN 0.484 nan 8.250 nan 0.000 0.474 172 G N 1.608 110.230 108.800 -0.297 0.000 2.442 172 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.219 172 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.219 172 G C 1.692 176.408 174.900 -0.306 0.000 1.141 172 G CA 1.287 46.249 45.100 -0.230 0.000 0.763 172 G HN 0.348 nan 8.290 nan 0.000 0.554 173 A N 0.237 122.822 122.820 -0.391 0.000 1.883 173 A HA 0.001 4.316 4.320 -0.007 0.000 0.217 173 A C 2.621 179.639 177.584 -0.944 0.000 1.186 173 A CA 2.013 53.654 52.037 -0.660 0.000 0.624 173 A CB -0.765 17.863 19.000 -0.621 0.000 0.822 173 A HN 0.294 nan 8.150 nan 0.000 0.444 174 V N 0.711 120.272 119.914 -0.589 0.000 2.332 174 V HA -0.277 3.838 4.120 -0.007 0.000 0.248 174 V C 2.189 178.142 176.094 -0.236 0.000 1.055 174 V CA 2.336 64.462 62.300 -0.291 0.000 1.038 174 V CB -0.964 30.785 31.823 -0.123 0.000 0.651 174 V HN 0.506 nan 8.190 nan 0.000 0.450 175 D N 0.156 120.414 120.400 -0.237 0.000 2.116 175 D HA -0.146 4.490 4.640 -0.007 0.000 0.193 175 D C 2.454 178.645 176.300 -0.182 0.000 0.998 175 D CA 1.886 55.785 54.000 -0.168 0.000 0.836 175 D CB -0.335 40.379 40.800 -0.143 0.000 0.951 175 D HN 0.394 nan 8.370 nan 0.000 0.449 176 S N -0.052 115.496 115.700 -0.252 0.000 2.368 176 S HA -0.087 4.378 4.470 -0.007 0.000 0.224 176 S C 1.760 176.238 174.600 -0.203 0.000 1.029 176 S CA 0.368 58.440 58.200 -0.214 0.000 0.988 176 S CB -0.298 62.763 63.200 -0.231 0.000 0.838 176 S HN 0.130 nan 8.310 nan 0.000 0.462 177 F N 1.972 121.694 119.950 -0.381 0.000 2.063 177 F HA -0.187 4.339 4.527 -0.000 0.000 0.298 177 F C 2.668 177.877 175.800 -0.986 0.000 1.109 177 F CA 1.049 58.547 58.000 -0.837 0.000 1.212 177 F CB -1.728 36.690 39.000 -0.970 0.000 0.973 177 F HN 0.170 nan 8.300 nan 0.000 0.480 178 V N -0.849 118.864 119.914 -0.336 0.000 2.427 178 V HA -0.211 3.904 4.120 -0.007 0.000 0.248 178 V C 2.393 178.436 176.094 -0.085 0.000 1.051 178 V CA 1.999 64.204 62.300 -0.158 0.000 1.048 178 V CB -1.045 30.768 31.823 -0.017 0.000 0.666 178 V HN 0.327 nan 8.190 nan 0.000 0.456 179 R N -0.196 120.242 120.500 -0.103 0.000 2.081 179 R HA -0.078 4.257 4.340 -0.007 0.000 0.235 179 R C 2.213 178.487 176.300 -0.043 0.000 1.131 179 R CA 2.150 58.212 56.100 -0.065 0.000 0.960 179 R CB -0.140 30.118 30.300 -0.069 0.000 0.856 179 R HN 0.544 nan 8.270 nan 0.000 0.436 180 I N -0.041 120.491 120.570 -0.063 0.000 2.480 180 I HA -0.140 4.026 4.170 -0.007 0.000 0.251 180 I C 1.900 178.077 176.117 0.100 0.000 1.124 180 I CA 0.759 62.059 61.300 -0.001 0.000 1.444 180 I CB -1.268 36.737 38.000 0.008 0.000 1.098 180 I HN 0.050 nan 8.210 nan 0.000 0.428 181 F N 2.268 122.182 119.950 -0.060 0.000 2.154 181 F HA -0.232 4.296 4.527 0.002 0.000 0.301 181 F C 2.982 178.727 175.800 -0.092 0.000 1.087 181 F CA 1.357 59.283 58.000 -0.124 0.000 1.274 181 F CB -1.649 37.266 39.000 -0.142 0.000 1.009 181 F HN 0.215 nan 8.300 nan 0.000 0.485 182 S N -0.213 115.566 115.700 0.131 0.000 2.399 182 S HA -0.173 4.293 4.470 -0.007 0.000 0.231 182 S C 1.978 176.590 174.600 0.021 0.000 1.022 182 S CA 0.794 59.024 58.200 0.051 0.000 0.983 182 S CB -0.273 62.929 63.200 0.004 0.000 0.803 182 S HN 0.209 nan 8.310 nan 0.000 0.480 183 K N 1.772 122.182 120.400 0.017 0.000 2.001 183 K HA -0.002 4.314 4.320 -0.007 0.000 0.208 183 K C 1.764 178.359 176.600 -0.008 0.000 1.048 183 K CA 1.550 57.837 56.287 0.000 0.000 0.932 183 K CB -0.978 31.522 32.500 -0.001 0.000 0.715 183 K HN 0.416 nan 8.250 nan 0.000 0.437 184 D N 0.517 120.901 120.400 -0.028 0.000 2.117 184 D HA -0.098 4.537 4.640 -0.007 0.000 0.198 184 D C 1.888 178.120 176.300 -0.114 0.000 0.982 184 D CA 0.836 54.769 54.000 -0.111 0.000 0.828 184 D CB -0.395 40.280 40.800 -0.208 0.000 0.967 184 D HN 0.134 nan 8.370 nan 0.000 0.464 185 C N 0.650 119.921 119.300 -0.049 0.000 2.500 185 C HA 0.142 4.597 4.460 -0.007 0.000 0.273 185 C C 2.600 177.674 174.990 0.140 0.000 1.428 185 C CA 0.160 59.251 59.018 0.122 0.000 1.766 185 C CB -1.129 26.683 27.740 0.120 0.000 1.817 185 C HN 0.405 nan 8.230 nan 0.000 0.543 186 G N 2.049 110.890 108.800 0.069 0.000 2.462 186 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.220 186 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.220 186 G C 1.111 176.054 174.900 0.071 0.000 1.121 186 G CA 1.454 46.588 45.100 0.057 0.000 0.758 186 G HN 0.713 nan 8.290 nan 0.000 0.559 187 D N -0.007 120.450 120.400 0.095 0.000 2.348 187 D HA -0.019 4.616 4.640 -0.007 0.000 0.216 187 D C 1.768 178.123 176.300 0.092 0.000 0.970 187 D CA 0.673 54.729 54.000 0.092 0.000 0.889 187 D CB -0.141 40.712 40.800 0.088 0.000 0.912 187 D HN 0.321 nan 8.370 nan 0.000 0.524 188 K N -0.243 120.220 120.400 0.106 0.000 2.414 188 K HA 0.133 4.448 4.320 -0.007 0.000 0.204 188 K C -0.172 176.435 176.600 0.013 0.000 1.026 188 K CA -0.424 55.870 56.287 0.011 0.000 1.108 188 K CB 0.586 33.016 32.500 -0.117 0.000 0.855 188 K HN -0.207 nan 8.250 nan 0.000 0.517 189 K N 0.460 120.884 120.400 0.041 0.000 3.069 189 K HA -0.199 4.116 4.320 -0.007 0.000 0.267 189 K C -0.388 176.233 176.600 0.036 0.000 1.082 189 K CA 0.859 57.170 56.287 0.040 0.000 0.782 189 K CB -2.375 30.143 32.500 0.030 0.000 1.230 189 K HN 0.336 nan 8.250 nan 0.000 0.488 190 I N 1.531 122.128 120.570 0.044 0.000 2.353 190 I HA 0.080 4.245 4.170 -0.007 0.000 0.293 190 I C 1.237 177.381 176.117 0.044 0.000 0.992 190 I CA -0.443 60.881 61.300 0.040 0.000 1.268 190 I CB 1.374 39.403 38.000 0.047 0.000 1.387 190 I HN 0.154 nan 8.210 nan 0.000 0.478 191 T N 3.502 118.075 114.554 0.032 0.000 2.922 191 T HA 0.661 5.006 4.350 -0.007 0.000 0.285 191 T C -0.394 174.327 174.700 0.035 0.000 1.005 191 T CA -0.668 61.446 62.100 0.022 0.000 1.061 191 T CB 1.656 70.528 68.868 0.006 0.000 1.007 191 T HN 0.245 nan 8.240 nan 0.000 0.502 192 V N 3.273 123.211 119.914 0.041 0.000 2.569 192 V HA 0.554 4.669 4.120 -0.007 0.000 0.301 192 V C -0.643 175.485 176.094 0.057 0.000 1.044 192 V CA -0.939 61.405 62.300 0.074 0.000 0.874 192 V CB 1.520 33.425 31.823 0.137 0.000 1.002 192 V HN 0.980 nan 8.190 nan 0.000 0.424 193 N N 1.933 120.668 118.700 0.058 0.000 2.697 193 N HA 0.876 5.612 4.740 -0.007 0.000 0.272 193 N C -0.794 174.747 175.510 0.052 0.000 1.381 193 N CA -0.456 52.619 53.050 0.042 0.000 0.797 193 N CB 2.759 41.267 38.487 0.035 0.000 1.523 193 N HN 0.783 nan 8.380 nan 0.000 0.518 194 A N 0.160 123.002 122.820 0.037 0.000 2.413 194 A HA 0.684 5.000 4.320 -0.007 0.000 0.307 194 A C -0.510 177.096 177.584 0.037 0.000 1.087 194 A CA -0.650 51.409 52.037 0.037 0.000 0.750 194 A CB 1.028 20.036 19.000 0.015 0.000 1.296 194 A HN 0.369 nan 8.150 nan 0.000 0.423 195 V N -1.244 118.695 119.914 0.042 0.000 2.547 195 V HA 0.868 4.984 4.120 -0.007 0.000 0.299 195 V C 0.198 176.311 176.094 0.032 0.000 1.040 195 V CA -0.224 62.102 62.300 0.042 0.000 0.913 195 V CB 1.198 33.053 31.823 0.053 0.000 0.992 195 V HN 1.663 nan 8.190 nan 0.000 0.449 196 A N 5.250 128.087 122.820 0.027 0.000 2.802 196 A HA 0.818 5.133 4.320 -0.007 0.000 0.344 196 A C -2.702 174.901 177.584 0.032 0.000 1.215 196 A CA -1.637 50.417 52.037 0.028 0.000 0.821 196 A CB 0.307 19.317 19.000 0.017 0.000 1.099 196 A HN 0.731 nan 8.150 nan 0.000 0.479 197 P HA 0.447 nan 4.420 nan 0.000 0.275 197 P C 0.363 177.668 177.300 0.007 0.000 1.228 197 P CA 0.172 63.280 63.100 0.013 0.000 0.786 197 P CB 1.564 33.274 31.700 0.017 0.000 0.927 198 G N 0.056 108.824 108.800 -0.053 0.000 2.524 198 G HA2 0.497 4.452 3.960 -0.007 0.000 0.310 198 G HA3 0.497 4.452 3.960 -0.007 0.000 0.310 198 G C 0.033 174.818 174.900 -0.192 0.000 1.279 198 G CA -0.710 44.326 45.100 -0.106 0.000 0.974 198 G HN 0.718 nan 8.290 nan 0.000 0.484 199 G N 0.784 109.437 108.800 -0.244 0.000 2.266 199 G HA2 -0.065 3.891 3.960 -0.007 0.000 0.269 199 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.269 199 G C 0.288 174.915 174.900 -0.455 0.000 0.863 199 G CA 0.685 45.588 45.100 -0.329 0.000 1.268 199 G HN 0.890 nan 8.290 nan 0.000 0.426 200 T N 0.659 114.983 114.554 -0.382 0.000 2.744 200 T HA 0.445 4.790 4.350 -0.007 0.000 0.291 200 T C 0.615 174.932 174.700 -0.638 0.000 0.957 200 T CA -0.628 61.207 62.100 -0.441 0.000 1.002 200 T CB 2.107 70.860 68.868 -0.191 0.000 0.919 200 T HN 0.349 nan 8.240 nan 0.000 0.468 201 V N 5.351 124.704 119.914 -0.935 0.000 2.455 201 V HA 0.494 4.609 4.120 -0.007 0.000 0.273 201 V C 0.891 176.809 176.094 -0.293 0.000 1.045 201 V CA -0.187 61.550 62.300 -0.939 0.000 0.976 201 V CB 0.332 31.356 31.823 -1.332 0.000 0.993 201 V HN 1.167 nan 8.190 nan 0.000 0.475 202 T N -0.065 114.459 114.554 -0.050 0.000 2.696 202 T HA 0.332 4.677 4.350 -0.007 0.000 0.291 202 T C 0.599 175.452 174.700 0.256 0.000 1.095 202 T CA -0.623 61.563 62.100 0.143 0.000 1.026 202 T CB 1.503 70.446 68.868 0.125 0.000 1.390 202 T HN 0.320 nan 8.240 nan 0.000 0.513 203 D N 0.468 121.017 120.400 0.249 0.000 2.133 203 D HA -0.145 4.491 4.640 -0.007 0.000 0.192 203 D C 1.830 178.312 176.300 0.302 0.000 1.001 203 D CA 2.326 56.486 54.000 0.267 0.000 0.844 203 D CB -0.337 40.566 40.800 0.172 0.000 0.944 203 D HN 0.729 nan 8.370 nan 0.000 0.447 204 M N -1.161 118.572 119.600 0.221 0.000 2.556 204 M HA 0.117 4.593 4.480 -0.007 0.000 0.245 204 M C 1.601 178.002 176.300 0.170 0.000 1.128 204 M CA 0.607 56.017 55.300 0.184 0.000 1.069 204 M CB -0.223 32.466 32.600 0.148 0.000 1.469 204 M HN -0.073 nan 8.290 nan 0.000 0.494 205 F N 1.212 121.148 119.950 -0.023 0.000 2.134 205 F HA -0.144 4.377 4.527 -0.009 0.000 0.299 205 F C 1.633 177.336 175.800 -0.163 0.000 1.097 205 F CA 2.082 59.984 58.000 -0.164 0.000 1.264 205 F CB -0.497 38.270 39.000 -0.390 0.000 1.001 205 F HN 0.355 nan 8.300 nan 0.000 0.479 206 H N -0.816 118.272 119.070 0.029 0.000 2.491 206 H HA -0.055 4.498 4.556 -0.006 0.000 0.290 206 H C 2.034 177.316 175.328 -0.076 0.000 1.050 206 H CA 1.240 57.247 56.048 -0.067 0.000 1.309 206 H CB -0.385 29.419 29.762 0.069 0.000 1.392 206 H HN 0.402 nan 8.280 nan 0.000 0.554 207 E N 0.566 120.810 120.200 0.074 0.000 2.110 207 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 207 E C 1.430 178.059 176.600 0.048 0.000 0.988 207 E CA 1.633 58.073 56.400 0.067 0.000 0.804 207 E CB 0.270 30.027 29.700 0.096 0.000 0.745 207 E HN 0.469 nan 8.360 nan 0.000 0.458 208 V N -2.261 117.608 119.914 -0.075 0.000 3.477 208 V HA 0.172 4.288 4.120 -0.007 0.000 0.297 208 V C 1.581 177.382 176.094 -0.488 0.000 1.433 208 V CA 0.473 62.640 62.300 -0.222 0.000 1.052 208 V CB 0.517 32.323 31.823 -0.029 0.000 0.895 208 V HN 0.198 nan 8.190 nan 0.000 0.438 209 S N 1.395 116.827 115.700 -0.446 0.000 2.447 209 S HA -0.242 4.224 4.470 -0.007 0.000 0.233 209 S C 1.947 176.388 174.600 -0.264 0.000 1.006 209 S CA 1.371 59.287 58.200 -0.473 0.000 0.957 209 S CB -1.055 61.615 63.200 -0.883 0.000 0.773 209 S HN 0.924 nan 8.310 nan 0.000 0.507 210 H N 0.689 119.540 119.070 -0.365 0.000 2.491 210 H HA -0.012 4.541 4.556 -0.006 0.000 0.290 210 H C 1.520 176.597 175.328 -0.418 0.000 1.050 210 H CA 1.478 57.330 56.048 -0.327 0.000 1.309 210 H CB -0.943 28.610 29.762 -0.347 0.000 1.392 210 H HN 0.521 nan 8.280 nan 0.000 0.554 211 H N 0.158 118.537 119.070 -1.152 0.000 2.495 211 H HA -0.065 4.486 4.556 -0.007 0.000 0.287 211 H C 0.752 175.653 175.328 -0.712 0.000 1.033 211 H CA 0.890 56.249 56.048 -1.149 0.000 1.307 211 H CB -0.011 28.513 29.762 -2.063 0.000 1.401 211 H HN 0.446 nan 8.280 nan 0.000 0.555 212 Y N 0.446 120.630 120.300 -0.193 0.000 2.466 212 Y HA 0.192 4.737 4.550 -0.008 0.000 0.272 212 Y C 1.090 177.014 175.900 0.039 0.000 1.169 212 Y CA -0.125 57.957 58.100 -0.030 0.000 1.285 212 Y CB 0.300 38.803 38.460 0.071 0.000 1.078 212 Y HN 0.075 nan 8.280 nan 0.000 0.523 213 I N -3.571 117.062 120.570 0.106 0.000 2.722 213 I HA 0.568 4.734 4.170 -0.007 0.000 0.295 213 I C -3.025 173.148 176.117 0.094 0.000 1.161 213 I CA -2.775 58.589 61.300 0.106 0.000 1.032 213 I CB 2.281 40.318 38.000 0.061 0.000 1.244 213 I HN -0.366 nan 8.210 nan 0.000 0.421 214 P HA 0.111 nan 4.420 nan 0.000 0.262 214 P C -0.327 177.064 177.300 0.152 0.000 1.182 214 P CA 0.495 63.655 63.100 0.101 0.000 0.761 214 P CB 0.164 31.922 31.700 0.096 0.000 0.795 215 N N 1.564 120.319 118.700 0.092 0.000 2.725 215 N HA -0.167 4.568 4.740 -0.007 0.000 0.249 215 N C 1.347 176.923 175.510 0.110 0.000 1.103 215 N CA 1.146 54.232 53.050 0.060 0.000 0.707 215 N CB -1.428 37.062 38.487 0.006 0.000 1.043 215 N HN 0.630 nan 8.380 nan 0.000 0.553 216 G N -1.427 107.464 108.800 0.151 0.000 2.475 216 G HA2 -0.310 3.645 3.960 -0.007 0.000 0.220 216 G HA3 -0.310 3.645 3.960 -0.007 0.000 0.220 216 G C 1.343 176.347 174.900 0.174 0.000 1.125 216 G CA 1.511 46.744 45.100 0.222 0.000 0.755 216 G HN 0.481 nan 8.290 nan 0.000 0.565 217 T N 0.953 115.525 114.554 0.030 0.000 3.072 217 T HA -0.042 4.304 4.350 -0.007 0.000 0.266 217 T C 2.599 177.242 174.700 -0.095 0.000 1.127 217 T CA 1.351 63.405 62.100 -0.076 0.000 1.107 217 T CB -0.136 68.648 68.868 -0.140 0.000 0.910 217 T HN 0.529 nan 8.240 nan 0.000 0.513 218 S N -0.108 115.499 115.700 -0.154 0.000 2.603 218 S HA 0.123 4.589 4.470 -0.007 0.000 0.220 218 S C 0.135 174.516 174.600 -0.364 0.000 0.967 218 S CA -0.427 57.602 58.200 -0.284 0.000 0.920 218 S CB -0.405 62.569 63.200 -0.377 0.000 0.773 218 S HN 0.438 nan 8.310 nan 0.000 0.529 219 Y N 1.384 121.671 120.300 -0.022 0.000 2.453 219 Y HA 0.579 5.125 4.550 -0.007 0.000 0.326 219 Y C 1.075 176.965 175.900 -0.016 0.000 1.186 219 Y CA -0.955 57.140 58.100 -0.009 0.000 1.200 219 Y CB 0.682 39.145 38.460 0.005 0.000 1.247 219 Y HN -0.037 nan 8.280 nan 0.000 0.482 220 T N 0.192 114.842 114.554 0.161 0.000 2.813 220 T HA 0.291 4.636 4.350 -0.007 0.000 0.297 220 T C 1.311 176.071 174.700 0.099 0.000 1.036 220 T CA 0.113 62.267 62.100 0.090 0.000 1.044 220 T CB 0.628 69.537 68.868 0.069 0.000 0.993 220 T HN 0.835 nan 8.240 nan 0.000 0.535 221 A N 2.423 125.288 122.820 0.075 0.000 1.940 221 A HA -0.080 4.235 4.320 -0.007 0.000 0.219 221 A C 2.041 179.714 177.584 0.147 0.000 1.176 221 A CA 2.199 54.302 52.037 0.111 0.000 0.631 221 A CB -0.777 18.285 19.000 0.104 0.000 0.814 221 A HN 0.933 nan 8.150 nan 0.000 0.446 222 E N -0.326 119.937 120.200 0.105 0.000 2.076 222 E HA -0.116 4.229 4.350 -0.007 0.000 0.190 222 E C 2.158 178.803 176.600 0.074 0.000 0.979 222 E CA 1.184 57.642 56.400 0.097 0.000 0.807 222 E CB -0.314 29.425 29.700 0.066 0.000 0.761 222 E HN 0.734 nan 8.360 nan 0.000 0.454 223 Q N 0.500 120.343 119.800 0.072 0.000 2.096 223 Q HA -0.125 4.211 4.340 -0.007 0.000 0.204 223 Q C 2.198 178.188 176.000 -0.016 0.000 0.982 223 Q CA 1.402 57.232 55.803 0.045 0.000 0.850 223 Q CB -0.074 28.735 28.738 0.119 0.000 0.901 223 Q HN 0.187 nan 8.270 nan 0.000 0.422 224 R N 0.160 120.671 120.500 0.020 0.000 2.081 224 R HA -0.173 4.163 4.340 -0.007 0.000 0.235 224 R C 2.306 178.649 176.300 0.072 0.000 1.131 224 R CA 1.353 57.450 56.100 -0.004 0.000 0.960 224 R CB -0.259 30.053 30.300 0.020 0.000 0.856 224 R HN 0.362 nan 8.270 nan 0.000 0.436 225 Q N 0.972 120.862 119.800 0.149 0.000 2.124 225 Q HA -0.211 4.124 4.340 -0.007 0.000 0.202 225 Q C 1.989 177.979 176.000 -0.016 0.000 0.977 225 Q CA 1.539 57.440 55.803 0.163 0.000 0.850 225 Q CB 0.162 29.025 28.738 0.208 0.000 0.901 225 Q HN 0.453 nan 8.270 nan 0.000 0.429 226 Q N -0.354 119.416 119.800 -0.051 0.000 2.079 226 Q HA -0.145 4.191 4.340 -0.007 0.000 0.200 226 Q C 2.121 177.970 176.000 -0.252 0.000 0.974 226 Q CA 1.534 57.231 55.803 -0.176 0.000 0.840 226 Q CB -0.087 28.576 28.738 -0.124 0.000 0.898 226 Q HN 0.432 nan 8.270 nan 0.000 0.430 227 M N 0.273 119.798 119.600 -0.125 0.000 2.108 227 M HA -0.190 4.286 4.480 -0.007 0.000 0.261 227 M C 2.336 178.591 176.300 -0.076 0.000 1.066 227 M CA 1.581 56.831 55.300 -0.083 0.000 1.107 227 M CB -0.318 32.200 32.600 -0.136 0.000 1.356 227 M HN 0.259 nan 8.290 nan 0.000 0.406 228 A N 0.160 122.940 122.820 -0.068 0.000 1.969 228 A HA 0.004 4.319 4.320 -0.007 0.000 0.218 228 A C 2.353 179.844 177.584 -0.156 0.000 1.169 228 A CA 1.679 53.669 52.037 -0.078 0.000 0.635 228 A CB -0.841 18.165 19.000 0.010 0.000 0.810 228 A HN 0.498 nan 8.150 nan 0.000 0.445 229 A N -0.758 121.938 122.820 -0.207 0.000 1.933 229 A HA -0.192 4.123 4.320 -0.007 0.000 0.218 229 A C 1.860 179.353 177.584 -0.152 0.000 1.175 229 A CA 1.698 53.598 52.037 -0.228 0.000 0.628 229 A CB -0.899 17.923 19.000 -0.297 0.000 0.814 229 A HN 0.749 nan 8.150 nan 0.000 0.444 230 H N -1.161 117.832 119.070 -0.127 0.000 2.547 230 H HA 0.234 4.785 4.556 -0.008 0.000 0.272 230 H C 2.284 177.588 175.328 -0.039 0.000 0.989 230 H CA 0.275 56.223 56.048 -0.166 0.000 1.214 230 H CB 0.134 29.739 29.762 -0.262 0.000 1.389 230 H HN 0.570 nan 8.280 nan 0.000 0.577 231 A N 0.550 123.390 122.820 0.033 0.000 1.933 231 A HA -0.109 4.206 4.320 -0.007 0.000 0.218 231 A C 1.562 179.137 177.584 -0.014 0.000 1.175 231 A CA 0.808 52.830 52.037 -0.024 0.000 0.628 231 A CB -0.203 18.721 19.000 -0.126 0.000 0.814 231 A HN 0.289 nan 8.150 nan 0.000 0.444 232 S N 0.020 115.720 115.700 0.000 0.000 2.545 232 S HA 0.337 4.803 4.470 -0.007 0.000 0.275 232 S C -1.366 173.293 174.600 0.098 0.000 1.299 232 S CA -1.236 56.971 58.200 0.010 0.000 1.048 232 S CB 0.946 64.135 63.200 -0.018 0.000 0.938 232 S HN 0.214 nan 8.310 nan 0.000 0.496 233 P HA -0.013 nan 4.420 nan 0.000 0.230 233 P C 1.005 178.218 177.300 -0.144 0.000 1.158 233 P CA 0.722 63.797 63.100 -0.041 0.000 0.769 233 P CB -0.024 31.642 31.700 -0.056 0.000 0.807 234 L N -1.945 119.251 121.223 -0.044 0.000 2.554 234 L HA 0.049 4.384 4.340 -0.007 0.000 0.226 234 L C 0.402 177.311 176.870 0.065 0.000 1.137 234 L CA 0.215 55.033 54.840 -0.036 0.000 0.863 234 L CB -1.276 40.778 42.059 -0.007 0.000 0.985 234 L HN 0.060 nan 8.230 nan 0.000 0.451 235 H N 0.657 119.748 119.070 0.035 0.000 2.770 235 H HA -0.169 4.382 4.556 -0.008 0.000 0.309 235 H C 0.326 175.659 175.328 0.008 0.000 1.206 235 H CA 0.761 56.852 56.048 0.071 0.000 1.147 235 H CB -1.395 28.452 29.762 0.142 0.000 1.422 235 H HN 0.577 nan 8.280 nan 0.000 0.420 236 R N -1.034 119.521 120.500 0.091 0.000 2.799 236 R HA 0.616 4.952 4.340 -0.007 0.000 0.270 236 R C -0.635 175.634 176.300 -0.053 0.000 1.010 236 R CA -1.024 55.103 56.100 0.046 0.000 0.916 236 R CB 1.455 31.823 30.300 0.113 0.000 1.228 236 R HN 0.035 nan 8.270 nan 0.000 0.469 237 N N -0.733 117.896 118.700 -0.119 0.000 2.467 237 N HA 0.263 4.999 4.740 -0.007 0.000 0.262 237 N C -0.136 175.085 175.510 -0.481 0.000 1.234 237 N CA 0.256 53.049 53.050 -0.429 0.000 0.952 237 N CB 0.837 38.847 38.487 -0.795 0.000 1.158 237 N HN 0.697 nan 8.380 nan 0.000 0.463 238 G N -0.192 108.276 108.800 -0.554 0.000 2.467 238 G HA2 0.354 4.309 3.960 -0.007 0.000 0.257 238 G HA3 0.354 4.309 3.960 -0.007 0.000 0.257 238 G C -1.250 173.231 174.900 -0.697 0.000 1.227 238 G CA -0.403 44.443 45.100 -0.424 0.000 0.835 238 G HN 0.462 nan 8.290 nan 0.000 0.556 239 W N 0.929 122.156 121.300 -0.121 0.000 2.962 239 W HA 0.441 5.097 4.660 -0.006 0.000 0.341 239 W C -1.667 174.807 176.519 -0.076 0.000 1.155 239 W CA -1.880 55.403 57.345 -0.102 0.000 1.165 239 W CB 1.799 31.209 29.460 -0.083 0.000 1.435 239 W HN 0.380 nan 8.180 nan 0.000 0.546 240 P HA -0.295 nan 4.420 nan 0.000 0.217 240 P C 1.585 178.925 177.300 0.066 0.000 1.151 240 P CA 1.807 64.970 63.100 0.105 0.000 0.849 240 P CB 0.295 32.063 31.700 0.115 0.000 0.787 241 Q N -0.123 119.717 119.800 0.068 0.000 2.181 241 Q HA -0.187 4.149 4.340 -0.007 0.000 0.205 241 Q C 1.625 177.598 176.000 -0.045 0.000 0.980 241 Q CA 1.687 57.474 55.803 -0.027 0.000 0.862 241 Q CB -1.037 27.674 28.738 -0.046 0.000 0.905 241 Q HN 0.249 nan 8.270 nan 0.000 0.429 242 D N -1.137 119.279 120.400 0.027 0.000 2.117 242 D HA -0.120 4.515 4.640 -0.007 0.000 0.197 242 D C 1.786 178.084 176.300 -0.003 0.000 0.987 242 D CA 1.384 55.391 54.000 0.011 0.000 0.829 242 D CB 0.050 40.869 40.800 0.032 0.000 0.961 242 D HN 0.191 nan 8.370 nan 0.000 0.460 243 V N 1.691 121.609 119.914 0.006 0.000 2.323 243 V HA -0.180 3.936 4.120 -0.007 0.000 0.244 243 V C 2.634 178.738 176.094 0.018 0.000 1.041 243 V CA 1.624 63.935 62.300 0.018 0.000 1.025 243 V CB -0.816 31.024 31.823 0.028 0.000 0.656 243 V HN 0.144 nan 8.190 nan 0.000 0.451 244 A N 0.579 123.389 122.820 -0.016 0.000 1.908 244 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 244 A C 2.072 179.607 177.584 -0.081 0.000 1.181 244 A CA 2.202 54.216 52.037 -0.038 0.000 0.627 244 A CB -0.758 18.176 19.000 -0.110 0.000 0.818 244 A HN 0.579 nan 8.150 nan 0.000 0.445 245 N N 0.016 118.607 118.700 -0.181 0.000 2.104 245 N HA -0.128 4.608 4.740 -0.007 0.000 0.190 245 N C 1.662 177.230 175.510 0.098 0.000 1.024 245 N CA 1.693 54.684 53.050 -0.098 0.000 0.853 245 N CB -0.504 37.934 38.487 -0.081 0.000 1.008 245 N HN 0.299 nan 8.380 nan 0.000 0.424 246 V N 0.374 120.340 119.914 0.087 0.000 2.407 246 V HA -0.097 4.019 4.120 -0.007 0.000 0.245 246 V C 2.410 178.621 176.094 0.194 0.000 1.041 246 V CA 0.811 63.202 62.300 0.152 0.000 1.040 246 V CB -0.430 31.455 31.823 0.103 0.000 0.671 246 V HN 0.029 nan 8.190 nan 0.000 0.455 247 V N 1.336 121.336 119.914 0.143 0.000 2.324 247 V HA -0.264 3.852 4.120 -0.007 0.000 0.250 247 V C 2.680 178.867 176.094 0.156 0.000 1.060 247 V CA 2.384 64.765 62.300 0.134 0.000 1.042 247 V CB -1.540 30.352 31.823 0.114 0.000 0.650 247 V HN 0.618 nan 8.190 nan 0.000 0.450 248 G N -0.963 107.974 108.800 0.228 0.000 2.442 248 G HA2 -0.332 3.623 3.960 -0.007 0.000 0.219 248 G HA3 -0.332 3.623 3.960 -0.007 0.000 0.219 248 G C 1.527 176.544 174.900 0.196 0.000 1.141 248 G CA 1.128 46.367 45.100 0.231 0.000 0.763 248 G HN 0.527 nan 8.290 nan 0.000 0.554 249 F N 1.187 121.200 119.950 0.105 0.000 2.128 249 F HA 0.142 4.663 4.527 -0.011 0.000 0.295 249 F C 2.402 178.250 175.800 0.079 0.000 1.100 249 F CA 0.867 58.917 58.000 0.084 0.000 1.260 249 F CB -0.323 38.721 39.000 0.075 0.000 1.009 249 F HN 0.043 nan 8.300 nan 0.000 0.476 250 L N 0.375 121.542 121.223 -0.094 0.000 2.079 250 L HA -0.180 4.155 4.340 -0.007 0.000 0.210 250 L C 2.377 179.148 176.870 -0.165 0.000 1.081 250 L CA 1.481 56.207 54.840 -0.189 0.000 0.752 250 L CB -0.912 41.151 42.059 0.006 0.000 0.896 250 L HN 0.283 nan 8.230 nan 0.000 0.433 251 V N -3.544 116.329 119.914 -0.069 0.000 3.623 251 V HA 0.088 4.203 4.120 -0.007 0.000 0.271 251 V C 1.272 177.338 176.094 -0.047 0.000 1.248 251 V CA 0.150 62.428 62.300 -0.036 0.000 1.156 251 V CB -0.763 31.067 31.823 0.011 0.000 0.870 251 V HN 0.387 nan 8.190 nan 0.000 0.453 252 S N -0.210 115.433 115.700 -0.096 0.000 2.645 252 S HA 0.308 4.774 4.470 -0.007 0.000 0.266 252 S C 1.099 175.662 174.600 -0.062 0.000 1.258 252 S CA 0.151 58.324 58.200 -0.046 0.000 0.990 252 S CB 1.534 64.728 63.200 -0.010 0.000 0.967 252 S HN 0.433 nan 8.310 nan 0.000 0.556 253 K N 0.544 120.957 120.400 0.022 0.000 2.074 253 K HA -0.185 4.130 4.320 -0.007 0.000 0.209 253 K C 1.552 178.146 176.600 -0.009 0.000 1.048 253 K CA 2.028 58.320 56.287 0.007 0.000 0.926 253 K CB -0.344 32.167 32.500 0.019 0.000 0.713 253 K HN 0.721 nan 8.250 nan 0.000 0.444 254 E N -0.779 119.430 120.200 0.016 0.000 2.338 254 E HA -0.051 4.294 4.350 -0.007 0.000 0.197 254 E C 1.502 178.027 176.600 -0.126 0.000 1.007 254 E CA 0.999 57.435 56.400 0.060 0.000 0.849 254 E CB 0.035 29.880 29.700 0.242 0.000 0.774 254 E HN 0.515 nan 8.360 nan 0.000 0.506 255 G N 0.187 108.668 108.800 -0.532 0.000 2.985 255 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.209 255 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.209 255 G C 1.162 175.931 174.900 -0.218 0.000 1.165 255 G CA -0.089 44.519 45.100 -0.821 0.000 0.776 255 G HN 0.229 nan 8.290 nan 0.000 0.541 256 E N -0.357 119.816 120.200 -0.045 0.000 2.118 256 E HA -0.154 4.192 4.350 -0.007 0.000 0.195 256 E C 1.615 178.345 176.600 0.216 0.000 0.992 256 E CA 0.619 57.068 56.400 0.081 0.000 0.804 256 E CB -0.175 29.599 29.700 0.124 0.000 0.741 256 E HN 0.681 nan 8.360 nan 0.000 0.458 257 W N 1.093 122.385 121.300 -0.012 0.000 3.047 257 W HA 0.073 4.733 4.660 0.000 0.000 0.250 257 W C -0.310 176.229 176.519 0.033 0.000 1.314 257 W CA 0.088 57.444 57.345 0.019 0.000 1.540 257 W CB 0.620 30.102 29.460 0.036 0.000 1.127 257 W HN -0.186 nan 8.180 nan 0.000 0.679 258 V N 3.363 123.334 119.914 0.094 0.000 2.389 258 V HA 0.094 4.210 4.120 -0.007 0.000 0.264 258 V C -0.274 175.794 176.094 -0.044 0.000 1.049 258 V CA 0.172 62.485 62.300 0.021 0.000 0.932 258 V CB 0.446 32.331 31.823 0.102 0.000 1.011 258 V HN 0.022 nan 8.190 nan 0.000 0.475 259 N N 3.332 121.968 118.700 -0.105 0.000 2.406 259 N HA 0.505 5.241 4.740 -0.007 0.000 0.283 259 N C 0.246 175.699 175.510 -0.095 0.000 1.074 259 N CA 0.429 53.419 53.050 -0.099 0.000 0.916 259 N CB 2.017 40.411 38.487 -0.155 0.000 1.639 259 N HN 0.762 nan 8.380 nan 0.000 0.485 260 G N 1.426 110.198 108.800 -0.047 0.000 2.143 260 G HA2 -0.224 3.731 3.960 -0.007 0.000 0.248 260 G HA3 -0.224 3.731 3.960 -0.007 0.000 0.248 260 G C -0.468 174.408 174.900 -0.041 0.000 0.991 260 G CA 0.374 45.450 45.100 -0.041 0.000 0.689 260 G HN 0.562 nan 8.290 nan 0.000 0.522 261 K N -0.407 119.977 120.400 -0.027 0.000 2.281 261 K HA 0.758 5.073 4.320 -0.007 0.000 0.242 261 K C -0.170 176.427 176.600 -0.006 0.000 0.971 261 K CA -0.908 55.367 56.287 -0.020 0.000 0.834 261 K CB 2.505 34.999 32.500 -0.010 0.000 1.181 261 K HN 0.181 nan 8.250 nan 0.000 0.435 262 V N 2.778 122.686 119.914 -0.009 0.000 2.384 262 V HA 0.373 4.489 4.120 -0.007 0.000 0.287 262 V C -0.124 175.976 176.094 0.009 0.000 1.020 262 V CA -0.868 61.430 62.300 -0.003 0.000 0.850 262 V CB 1.176 32.987 31.823 -0.021 0.000 0.987 262 V HN 0.464 nan 8.190 nan 0.000 0.436 263 L N 4.237 125.475 121.223 0.024 0.000 2.265 263 L HA 0.426 4.762 4.340 -0.007 0.000 0.289 263 L C 0.446 177.328 176.870 0.021 0.000 1.033 263 L CA -0.178 54.680 54.840 0.030 0.000 0.814 263 L CB 1.474 43.564 42.059 0.052 0.000 1.203 263 L HN 0.572 nan 8.230 nan 0.000 0.423 264 T N 5.190 119.751 114.554 0.013 0.000 2.814 264 T HA 0.357 4.702 4.350 -0.007 0.000 0.297 264 T C 0.299 174.998 174.700 -0.002 0.000 0.956 264 T CA -0.053 62.051 62.100 0.007 0.000 1.123 264 T CB 0.338 69.209 68.868 0.005 0.000 0.902 264 T HN 0.329 nan 8.240 nan 0.000 0.528 265 L N 4.935 126.154 121.223 -0.007 0.000 2.435 265 L HA 0.375 4.711 4.340 -0.007 0.000 0.253 265 L C 0.216 177.057 176.870 -0.048 0.000 1.087 265 L CA -0.562 54.267 54.840 -0.018 0.000 0.950 265 L CB 0.362 42.418 42.059 -0.004 0.000 1.304 265 L HN 0.673 nan 8.230 nan 0.000 0.453 266 D N 0.112 120.474 120.400 -0.062 0.000 2.582 266 D HA 0.113 4.749 4.640 -0.007 0.000 0.246 266 D C 1.099 177.341 176.300 -0.097 0.000 1.334 266 D CA 0.077 54.016 54.000 -0.103 0.000 0.805 266 D CB 0.791 41.516 40.800 -0.125 0.000 1.087 266 D HN 0.440 nan 8.370 nan 0.000 0.499 267 G N 0.302 109.062 108.800 -0.067 0.000 2.187 267 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.261 267 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.261 267 G C 1.213 176.085 174.900 -0.047 0.000 1.000 267 G CA 0.667 45.736 45.100 -0.053 0.000 0.718 267 G HN 1.489 nan 8.290 nan 0.000 0.519 268 G N -1.932 106.838 108.800 -0.049 0.000 2.159 268 G HA2 0.138 4.093 3.960 -0.007 0.000 0.227 268 G HA3 0.138 4.093 3.960 -0.007 0.000 0.227 268 G C 1.515 176.386 174.900 -0.049 0.000 0.986 268 G CA 1.148 46.223 45.100 -0.042 0.000 0.651 268 G HN 1.974 nan 8.290 nan 0.000 0.523 269 A N 0.294 123.068 122.820 -0.077 0.000 1.883 269 A HA 0.516 4.832 4.320 -0.007 0.000 0.217 269 A C 2.216 179.751 177.584 -0.083 0.000 1.186 269 A CA 2.230 54.207 52.037 -0.101 0.000 0.624 269 A CB -0.709 18.177 19.000 -0.190 0.000 0.822 269 A HN 2.202 nan 8.150 nan 0.000 0.444 270 A N 0.000 122.777 122.820 -0.072 0.000 2.254 270 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 270 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 270 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 270 A HN 0.000 nan 8.150 nan 0.000 0.486