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 1nmq_1_B DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE TXXXXDDDXX DATA SEQUENCE CHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.268 176.300 -0.053 0.000 2.045 34 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 34 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 35 N N 0.124 118.800 118.700 -0.040 0.000 2.424 35 N HA 0.012 4.750 4.740 -0.005 0.000 0.178 35 N C 0.446 175.906 175.510 -0.083 0.000 1.060 35 N CA 0.473 53.491 53.050 -0.054 0.000 0.901 35 N CB 0.708 39.186 38.487 -0.015 0.000 0.979 35 N HN 0.562 nan 8.380 nan 0.000 0.451 36 S N -0.453 115.221 115.700 -0.045 0.000 2.532 36 S HA 0.419 4.886 4.470 -0.005 0.000 0.301 36 S C -0.513 174.059 174.600 -0.047 0.000 1.083 36 S CA -0.785 57.404 58.200 -0.018 0.000 1.025 36 S CB 1.146 64.461 63.200 0.192 0.000 1.056 36 S HN 0.006 nan 8.310 nan 0.000 0.494 37 Y N 1.935 122.242 120.300 0.011 0.000 2.702 37 Y HA 0.130 4.677 4.550 -0.005 0.000 0.336 37 Y C 1.215 177.127 175.900 0.020 0.000 1.235 37 Y CA 0.357 58.463 58.100 0.009 0.000 1.492 37 Y CB 0.525 38.974 38.460 -0.019 0.000 1.308 37 Y HN 0.725 nan 8.280 nan 0.000 0.589 38 K N 3.909 124.444 120.400 0.225 0.000 2.382 38 K HA 0.043 4.360 4.320 -0.005 0.000 0.286 38 K C -0.254 176.451 176.600 0.174 0.000 1.062 38 K CA 0.031 56.393 56.287 0.124 0.000 1.000 38 K CB 0.118 32.664 32.500 0.076 0.000 0.954 38 K HN 0.643 nan 8.250 nan 0.000 0.470 39 M N 4.220 123.850 119.600 0.051 0.000 2.692 39 M HA 0.052 4.529 4.480 -0.005 0.000 0.372 39 M C -0.538 175.647 176.300 -0.191 0.000 1.192 39 M CA -0.091 55.226 55.300 0.029 0.000 0.928 39 M CB 0.377 32.999 32.600 0.037 0.000 1.366 39 M HN 0.603 nan 8.290 nan 0.000 0.517 40 D N -1.168 119.059 120.400 -0.288 0.000 2.593 40 D HA 0.077 4.714 4.640 -0.005 0.000 0.241 40 D C -0.004 176.124 176.300 -0.288 0.000 1.257 40 D CA -0.317 53.354 54.000 -0.549 0.000 0.828 40 D CB -0.404 40.058 40.800 -0.563 0.000 1.049 40 D HN 0.075 nan 8.370 nan 0.000 0.490 41 Y N 1.028 121.229 120.300 -0.166 0.000 2.335 41 Y HA 0.177 4.724 4.550 -0.005 0.000 0.348 41 Y C -0.783 175.066 175.900 -0.086 0.000 1.280 41 Y CA -1.329 56.715 58.100 -0.094 0.000 1.504 41 Y CB 0.061 38.484 38.460 -0.063 0.000 1.366 41 Y HN -0.129 nan 8.280 nan 0.000 0.621 42 P HA -0.098 nan 4.420 nan 0.000 0.222 42 P C -0.913 176.412 177.300 0.042 0.000 1.147 42 P CA 1.476 64.609 63.100 0.055 0.000 0.790 42 P CB 0.337 32.068 31.700 0.052 0.000 0.780 43 E N -1.736 118.493 120.200 0.047 0.000 2.272 43 E HA 0.241 4.588 4.350 -0.005 0.000 0.269 43 E C 0.599 177.162 176.600 -0.062 0.000 0.877 43 E CA -0.749 55.644 56.400 -0.011 0.000 0.755 43 E CB 1.418 31.108 29.700 -0.016 0.000 1.192 43 E HN -0.221 nan 8.360 nan 0.000 0.422 44 M N 0.936 120.431 119.600 -0.175 0.000 2.080 44 M HA 0.007 4.484 4.480 -0.005 0.000 0.260 44 M C 0.990 177.079 176.300 -0.351 0.000 1.068 44 M CA 1.760 56.829 55.300 -0.386 0.000 1.109 44 M CB -1.000 31.071 32.600 -0.880 0.000 1.342 44 M HN 0.850 nan 8.290 nan 0.000 0.405 45 G N -0.974 107.681 108.800 -0.243 0.000 2.359 45 G HA2 0.144 4.101 3.960 -0.005 0.000 0.303 45 G HA3 0.144 4.101 3.960 -0.005 0.000 0.303 45 G C -1.278 173.766 174.900 0.241 0.000 1.293 45 G CA -1.025 44.115 45.100 0.067 0.000 0.964 45 G HN 0.229 nan 8.290 nan 0.000 0.531 46 L N -0.747 120.662 121.223 0.310 0.000 2.418 46 L HA 0.583 4.920 4.340 -0.005 0.000 0.265 46 L C 0.444 177.344 176.870 0.049 0.000 1.143 46 L CA -0.594 54.387 54.840 0.236 0.000 0.809 46 L CB 1.495 43.758 42.059 0.341 0.000 1.124 46 L HN 0.702 nan 8.230 nan 0.000 0.456 47 C N 4.824 124.076 119.300 -0.081 0.000 2.534 47 C HA 0.435 4.892 4.460 -0.005 0.000 0.309 47 C C -0.094 174.713 174.990 -0.305 0.000 1.072 47 C CA -0.712 58.070 59.018 -0.393 0.000 1.441 47 C CB -0.589 26.853 27.740 -0.497 0.000 1.906 47 C HN 0.533 nan 8.230 nan 0.000 0.429 48 I N 6.829 127.198 120.570 -0.335 0.000 2.337 48 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 48 I C 0.238 176.232 176.117 -0.205 0.000 1.046 48 I CA 0.013 61.209 61.300 -0.173 0.000 1.324 48 I CB 0.713 38.686 38.000 -0.044 0.000 1.409 48 I HN 0.551 nan 8.210 nan 0.000 0.494 49 I N 7.544 128.029 120.570 -0.142 0.000 2.328 49 I HA 0.369 4.536 4.170 -0.005 0.000 0.287 49 I C 0.090 176.175 176.117 -0.054 0.000 1.012 49 I CA -0.398 60.829 61.300 -0.122 0.000 1.195 49 I CB 1.398 39.326 38.000 -0.120 0.000 1.350 49 I HN 0.339 nan 8.210 nan 0.000 0.464 50 I N 6.054 126.607 120.570 -0.028 0.000 2.297 50 I HA 0.164 4.331 4.170 -0.005 0.000 0.291 50 I C -0.039 176.079 176.117 0.002 0.000 1.033 50 I CA -0.148 61.153 61.300 0.002 0.000 1.253 50 I CB 0.767 38.788 38.000 0.034 0.000 1.396 50 I HN 0.518 nan 8.210 nan 0.000 0.476 51 N N 5.998 124.692 118.700 -0.010 0.000 2.707 51 N HA 0.227 4.964 4.740 -0.005 0.000 0.235 51 N C -0.980 174.511 175.510 -0.032 0.000 1.028 51 N CA -0.474 52.570 53.050 -0.010 0.000 0.906 51 N CB 0.371 38.851 38.487 -0.013 0.000 1.131 51 N HN 0.332 nan 8.380 nan 0.000 0.509 52 N N 2.035 120.717 118.700 -0.030 0.000 2.414 52 N HA 0.151 4.888 4.740 -0.005 0.000 0.256 52 N C 0.637 176.074 175.510 -0.122 0.000 1.029 52 N CA -0.096 52.864 53.050 -0.150 0.000 0.948 52 N CB 1.770 40.160 38.487 -0.162 0.000 1.102 52 N HN 0.598 nan 8.380 nan 0.000 0.496 53 K N 1.960 122.252 120.400 -0.180 0.000 2.325 53 K HA 0.230 4.547 4.320 -0.005 0.000 0.203 53 K C -0.391 176.236 176.600 0.045 0.000 1.128 53 K CA 0.288 56.573 56.287 -0.003 0.000 0.931 53 K CB 0.457 32.961 32.500 0.006 0.000 1.125 53 K HN 0.346 nan 8.250 nan 0.000 0.487 54 N N 0.870 119.475 118.700 -0.157 0.000 2.392 54 N HA 0.238 4.975 4.740 -0.005 0.000 0.283 54 N C -1.349 174.050 175.510 -0.186 0.000 1.003 54 N CA -0.295 52.749 53.050 -0.010 0.000 0.892 54 N CB 1.268 39.766 38.487 0.018 0.000 1.193 54 N HN -0.052 nan 8.380 nan 0.000 0.487 55 F N 0.067 120.083 119.950 0.110 0.000 2.541 55 F HA 0.338 4.862 4.527 -0.005 0.000 0.331 55 F C 1.288 177.206 175.800 0.197 0.000 1.057 55 F CA -0.732 57.344 58.000 0.127 0.000 0.975 55 F CB 0.663 39.706 39.000 0.071 0.000 1.246 55 F HN 0.249 nan 8.300 nan 0.000 0.484 56 H N 0.954 120.146 119.070 0.204 0.000 2.848 56 H HA 0.044 4.597 4.556 -0.005 0.000 0.341 56 H C 0.481 175.872 175.328 0.104 0.000 1.060 56 H CA -0.252 55.867 56.048 0.118 0.000 1.444 56 H CB 1.098 30.919 29.762 0.098 0.000 1.446 56 H HN 0.502 nan 8.280 nan 0.000 0.583 57 K N 1.191 121.687 120.400 0.160 0.000 2.152 57 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 57 K C 1.963 178.613 176.600 0.083 0.000 1.048 57 K CA 1.281 57.623 56.287 0.091 0.000 0.933 57 K CB 0.039 32.567 32.500 0.047 0.000 0.721 57 K HN 0.440 nan 8.250 nan 0.000 0.447 58 S N 0.259 116.026 115.700 0.112 0.000 2.440 58 S HA -0.181 4.286 4.470 -0.005 0.000 0.240 58 S C 1.897 176.548 174.600 0.085 0.000 1.014 58 S CA 1.739 59.997 58.200 0.097 0.000 0.980 58 S CB -0.814 62.464 63.200 0.130 0.000 0.775 58 S HN 0.626 nan 8.310 nan 0.000 0.499 59 T N -1.708 112.903 114.554 0.096 0.000 3.057 59 T HA 0.398 4.745 4.350 -0.005 0.000 0.254 59 T C 1.392 176.061 174.700 -0.052 0.000 1.094 59 T CA 0.490 62.616 62.100 0.043 0.000 1.088 59 T CB -0.367 68.542 68.868 0.067 0.000 0.934 59 T HN 0.721 nan 8.240 nan 0.000 0.497 60 G N 1.859 110.632 108.800 -0.045 0.000 2.324 60 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.292 60 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.292 60 G C -0.271 174.505 174.900 -0.207 0.000 1.079 60 G CA 0.165 45.208 45.100 -0.095 0.000 1.026 60 G HN 0.593 nan 8.290 nan 0.000 0.506 61 M N 0.999 120.461 119.600 -0.229 0.000 2.327 61 M HA 0.367 4.844 4.480 -0.005 0.000 0.298 61 M C 0.748 176.883 176.300 -0.276 0.000 1.065 61 M CA -0.563 54.458 55.300 -0.465 0.000 0.916 61 M CB 2.247 34.354 32.600 -0.822 0.000 1.630 61 M HN 0.451 nan 8.290 nan 0.000 0.442 62 T N -0.111 114.286 114.554 -0.263 0.000 2.860 62 T HA 0.309 4.656 4.350 -0.005 0.000 0.299 62 T C 0.421 175.202 174.700 0.134 0.000 1.045 62 T CA -0.632 61.445 62.100 -0.038 0.000 1.071 62 T CB 0.752 69.598 68.868 -0.037 0.000 0.985 62 T HN 0.579 nan 8.240 nan 0.000 0.537 63 S N 1.024 116.823 115.700 0.166 0.000 2.568 63 S HA 0.161 4.628 4.470 -0.005 0.000 0.282 63 S C 0.794 175.505 174.600 0.185 0.000 1.338 63 S CA -0.579 57.761 58.200 0.233 0.000 1.045 63 S CB 0.098 63.385 63.200 0.145 0.000 0.873 63 S HN 0.591 nan 8.310 nan 0.000 0.516 64 R N 2.219 122.842 120.500 0.204 0.000 4.071 64 R HA 0.168 4.505 4.340 -0.005 0.000 0.220 64 R C -0.091 176.239 176.300 0.050 0.000 1.614 64 R CA -0.153 55.986 56.100 0.064 0.000 1.505 64 R CB 0.056 30.362 30.300 0.010 0.000 1.384 64 R HN 0.378 nan 8.270 nan 0.000 0.758 65 S N 0.544 116.275 115.700 0.052 0.000 2.626 65 S HA 0.085 4.552 4.470 -0.005 0.000 0.303 65 S C 1.436 176.063 174.600 0.045 0.000 1.256 65 S CA 1.357 59.587 58.200 0.050 0.000 1.069 65 S CB 0.654 63.884 63.200 0.050 0.000 0.807 65 S HN 0.920 nan 8.310 nan 0.000 0.500 66 G N 2.821 111.650 108.800 0.049 0.000 2.234 66 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.235 66 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.235 66 G C 0.993 175.921 174.900 0.048 0.000 0.997 66 G CA 0.618 45.751 45.100 0.054 0.000 0.623 66 G HN 0.729 nan 8.290 nan 0.000 0.514 67 T N 0.264 114.840 114.554 0.037 0.000 2.929 67 T HA -0.016 4.331 4.350 -0.005 0.000 0.271 67 T C 1.945 176.662 174.700 0.029 0.000 1.085 67 T CA 2.181 64.300 62.100 0.031 0.000 1.125 67 T CB -0.346 68.537 68.868 0.026 0.000 0.874 67 T HN 0.351 nan 8.240 nan 0.000 0.494 68 D N 0.500 120.918 120.400 0.029 0.000 2.117 68 D HA -0.043 4.594 4.640 -0.005 0.000 0.198 68 D C 2.225 178.541 176.300 0.027 0.000 0.982 68 D CA 0.764 54.778 54.000 0.024 0.000 0.828 68 D CB -0.494 40.320 40.800 0.023 0.000 0.967 68 D HN 0.291 nan 8.370 nan 0.000 0.464 69 V N 1.396 121.331 119.914 0.036 0.000 2.332 69 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 69 V C 1.889 178.007 176.094 0.040 0.000 1.055 69 V CA 1.701 64.025 62.300 0.040 0.000 1.038 69 V CB -0.389 31.465 31.823 0.052 0.000 0.651 69 V HN 0.078 nan 8.190 nan 0.000 0.450 70 D N 0.332 120.757 120.400 0.042 0.000 2.104 70 D HA -0.145 4.492 4.640 -0.005 0.000 0.194 70 D C 2.254 178.569 176.300 0.024 0.000 0.994 70 D CA 1.763 55.787 54.000 0.039 0.000 0.830 70 D CB -0.424 40.402 40.800 0.043 0.000 0.959 70 D HN 0.422 nan 8.370 nan 0.000 0.452 71 A N 0.850 123.680 122.820 0.017 0.000 1.883 71 A HA -0.108 4.209 4.320 -0.005 0.000 0.217 71 A C 2.295 179.883 177.584 0.007 0.000 1.186 71 A CA 2.553 54.592 52.037 0.003 0.000 0.624 71 A CB -0.807 18.193 19.000 0.000 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.444 72 A N -0.298 122.531 122.820 0.014 0.000 1.930 72 A HA -0.163 4.154 4.320 -0.005 0.000 0.217 72 A C 2.009 179.604 177.584 0.019 0.000 1.175 72 A CA 1.888 53.934 52.037 0.015 0.000 0.627 72 A CB -0.599 18.411 19.000 0.016 0.000 0.815 72 A HN 0.546 nan 8.150 nan 0.000 0.443 73 N N 0.139 118.854 118.700 0.024 0.000 2.142 73 N HA -0.053 4.684 4.740 -0.005 0.000 0.186 73 N C 1.554 177.087 175.510 0.039 0.000 1.023 73 N CA 1.354 54.419 53.050 0.025 0.000 0.852 73 N CB -0.408 38.096 38.487 0.027 0.000 0.998 73 N HN 0.456 nan 8.380 nan 0.000 0.424 74 L N 0.281 121.534 121.223 0.049 0.000 2.093 74 L HA -0.052 4.285 4.340 -0.005 0.000 0.208 74 L C 2.625 179.573 176.870 0.131 0.000 1.085 74 L CA 0.929 55.833 54.840 0.107 0.000 0.755 74 L CB -0.337 41.732 42.059 0.017 0.000 0.904 74 L HN 0.164 nan 8.230 nan 0.000 0.435 75 R N 0.214 120.744 120.500 0.051 0.000 2.080 75 R HA -0.246 4.091 4.340 -0.005 0.000 0.236 75 R C 2.296 178.633 176.300 0.061 0.000 1.137 75 R CA 1.946 58.072 56.100 0.044 0.000 0.943 75 R CB -0.090 30.220 30.300 0.017 0.000 0.846 75 R HN 0.204 nan 8.270 nan 0.000 0.431 76 E N -0.428 119.795 120.200 0.038 0.000 2.106 76 E HA -0.101 4.246 4.350 -0.005 0.000 0.192 76 E C 1.633 178.234 176.600 0.002 0.000 0.984 76 E CA 2.073 58.484 56.400 0.018 0.000 0.806 76 E CB -0.186 29.517 29.700 0.005 0.000 0.750 76 E HN 0.308 nan 8.360 nan 0.000 0.458 77 T N -0.255 114.297 114.554 -0.004 0.000 2.737 77 T HA -0.080 4.267 4.350 -0.005 0.000 0.265 77 T C 1.380 175.965 174.700 -0.191 0.000 1.038 77 T CA 1.344 63.381 62.100 -0.105 0.000 1.144 77 T CB -0.439 68.357 68.868 -0.120 0.000 0.866 77 T HN 0.161 nan 8.240 nan 0.000 0.434 78 F N 1.046 120.920 119.950 -0.128 0.000 2.407 78 F HA 0.157 4.681 4.527 -0.005 0.000 0.299 78 F C 2.516 178.313 175.800 -0.004 0.000 1.097 78 F CA 0.411 58.330 58.000 -0.135 0.000 1.422 78 F CB -0.134 38.721 39.000 -0.241 0.000 1.067 78 F HN -0.036 nan 8.300 nan 0.000 0.539 79 R N 0.587 121.155 120.500 0.114 0.000 2.092 79 R HA -0.132 4.205 4.340 -0.005 0.000 0.231 79 R C 1.717 178.040 176.300 0.039 0.000 1.119 79 R CA 1.528 57.677 56.100 0.081 0.000 0.970 79 R CB -0.230 30.099 30.300 0.050 0.000 0.864 79 R HN 0.170 nan 8.270 nan 0.000 0.440 80 N N 0.710 119.405 118.700 -0.009 0.000 2.459 80 N HA -0.082 4.655 4.740 -0.005 0.000 0.181 80 N C 1.453 176.946 175.510 -0.029 0.000 1.046 80 N CA 0.727 53.760 53.050 -0.028 0.000 0.904 80 N CB 0.084 38.539 38.487 -0.053 0.000 0.964 80 N HN 0.314 nan 8.380 nan 0.000 0.444 81 L N 0.588 121.786 121.223 -0.042 0.000 2.599 81 L HA 0.085 4.422 4.340 -0.005 0.000 0.230 81 L C 0.135 177.056 176.870 0.084 0.000 1.141 81 L CA 0.203 55.041 54.840 -0.004 0.000 0.877 81 L CB 0.016 41.972 42.059 -0.173 0.000 1.009 81 L HN -0.052 nan 8.230 nan 0.000 0.447 82 K N -1.902 118.542 120.400 0.072 0.000 3.365 82 K HA -0.172 4.145 4.320 -0.005 0.000 0.291 82 K C -0.893 175.685 176.600 -0.038 0.000 1.295 82 K CA 0.664 56.961 56.287 0.017 0.000 0.851 82 K CB -2.588 29.906 32.500 -0.009 0.000 1.406 82 K HN 0.190 nan 8.250 nan 0.000 0.506 83 Y N 1.274 121.605 120.300 0.053 0.000 2.320 83 Y HA 0.255 4.803 4.550 -0.005 0.000 0.324 83 Y C 1.205 177.128 175.900 0.038 0.000 1.190 83 Y CA -0.540 57.598 58.100 0.064 0.000 1.215 83 Y CB 1.001 39.532 38.460 0.117 0.000 1.221 83 Y HN 0.045 nan 8.280 nan 0.000 0.486 84 E N 2.706 123.003 120.200 0.162 0.000 2.104 84 E HA 0.269 4.616 4.350 -0.005 0.000 0.278 84 E C -1.391 175.263 176.600 0.090 0.000 1.127 84 E CA -0.276 56.182 56.400 0.096 0.000 0.897 84 E CB 0.403 30.140 29.700 0.062 0.000 1.043 84 E HN 0.391 nan 8.360 nan 0.000 0.410 85 V N 6.129 126.081 119.914 0.064 0.000 2.407 85 V HA 0.338 4.455 4.120 -0.005 0.000 0.278 85 V C 0.102 176.197 176.094 0.003 0.000 1.037 85 V CA -0.412 61.898 62.300 0.018 0.000 0.900 85 V CB 1.257 33.092 31.823 0.019 0.000 0.983 85 V HN 0.645 nan 8.190 nan 0.000 0.459 86 R N 3.713 124.203 120.500 -0.017 0.000 2.435 86 R HA 0.415 4.752 4.340 -0.005 0.000 0.308 86 R C -0.862 175.424 176.300 -0.024 0.000 0.975 86 R CA -0.617 55.478 56.100 -0.008 0.000 0.867 86 R CB 1.275 31.581 30.300 0.011 0.000 1.171 86 R HN 0.635 nan 8.270 nan 0.000 0.470 87 N N 1.731 120.420 118.700 -0.019 0.000 2.518 87 N HA 0.196 4.933 4.740 -0.005 0.000 0.283 87 N C -0.853 174.650 175.510 -0.013 0.000 1.119 87 N CA -0.026 53.011 53.050 -0.023 0.000 0.983 87 N CB 0.801 39.278 38.487 -0.017 0.000 1.139 87 N HN 0.130 nan 8.380 nan 0.000 0.465 88 K N 1.952 122.344 120.400 -0.013 0.000 2.578 88 K HA 0.323 4.640 4.320 -0.005 0.000 0.250 88 K C -1.349 175.243 176.600 -0.014 0.000 0.955 88 K CA -0.606 55.677 56.287 -0.007 0.000 0.825 88 K CB 1.316 33.818 32.500 0.003 0.000 1.151 88 K HN 0.627 nan 8.250 nan 0.000 0.432 89 N N 2.040 120.730 118.700 -0.017 0.000 2.421 89 N HA 0.180 4.917 4.740 -0.005 0.000 0.285 89 N C -1.261 174.222 175.510 -0.044 0.000 1.027 89 N CA -0.572 52.461 53.050 -0.029 0.000 0.918 89 N CB 0.825 39.298 38.487 -0.022 0.000 1.152 89 N HN 0.375 nan 8.380 nan 0.000 0.485 90 D N 1.231 121.583 120.400 -0.081 0.000 2.927 90 D HA -0.171 4.466 4.640 -0.005 0.000 0.236 90 D C -0.800 175.449 176.300 -0.084 0.000 1.163 90 D CA 0.803 54.727 54.000 -0.127 0.000 0.801 90 D CB -0.711 40.023 40.800 -0.110 0.000 0.975 90 D HN 0.412 nan 8.370 nan 0.000 0.413 91 L N 0.388 121.569 121.223 -0.071 0.000 2.343 91 L HA 0.412 4.749 4.340 -0.005 0.000 0.275 91 L C 1.634 178.477 176.870 -0.045 0.000 1.056 91 L CA -0.695 54.124 54.840 -0.034 0.000 0.804 91 L CB 1.417 43.473 42.059 -0.004 0.000 1.203 91 L HN 0.177 nan 8.230 nan 0.000 0.440 92 T N -1.683 112.852 114.554 -0.031 0.000 2.849 92 T HA 0.193 4.540 4.350 -0.005 0.000 0.284 92 T C 1.282 175.977 174.700 -0.009 0.000 1.004 92 T CA -0.686 61.388 62.100 -0.045 0.000 1.021 92 T CB 1.039 69.888 68.868 -0.032 0.000 1.013 92 T HN 0.776 nan 8.240 nan 0.000 0.527 93 R N 1.096 121.591 120.500 -0.010 0.000 2.113 93 R HA -0.228 4.109 4.340 -0.005 0.000 0.244 93 R C 1.613 177.926 176.300 0.021 0.000 1.142 93 R CA 2.086 58.189 56.100 0.005 0.000 0.953 93 R CB -0.857 29.434 30.300 -0.015 0.000 0.860 93 R HN 0.718 nan 8.270 nan 0.000 0.438 94 E N 1.161 121.371 120.200 0.017 0.000 2.051 94 E HA -0.159 4.188 4.350 -0.005 0.000 0.192 94 E C 1.999 178.617 176.600 0.030 0.000 0.991 94 E CA 1.883 58.300 56.400 0.027 0.000 0.799 94 E CB -0.141 29.572 29.700 0.023 0.000 0.748 94 E HN 0.569 nan 8.360 nan 0.000 0.449 95 E N 0.140 120.354 120.200 0.023 0.000 2.153 95 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 95 E C 2.064 178.684 176.600 0.033 0.000 0.988 95 E CA 0.775 57.188 56.400 0.021 0.000 0.811 95 E CB -0.137 29.572 29.700 0.014 0.000 0.746 95 E HN 0.295 nan 8.360 nan 0.000 0.466 96 I N 0.384 120.983 120.570 0.048 0.000 2.233 96 I HA -0.236 3.931 4.170 -0.005 0.000 0.243 96 I C 2.310 178.492 176.117 0.108 0.000 1.093 96 I CA 0.687 62.035 61.300 0.078 0.000 1.380 96 I CB -0.129 37.922 38.000 0.084 0.000 1.067 96 I HN -0.019 nan 8.210 nan 0.000 0.413 97 V N 0.838 120.821 119.914 0.115 0.000 2.287 97 V HA -0.336 3.781 4.120 -0.005 0.000 0.248 97 V C 2.481 178.595 176.094 0.033 0.000 1.053 97 V CA 2.311 64.716 62.300 0.174 0.000 1.027 97 V CB -0.729 31.202 31.823 0.180 0.000 0.646 97 V HN 0.518 nan 8.190 nan 0.000 0.447 98 E N -0.103 120.101 120.200 0.007 0.000 2.077 98 E HA -0.268 4.079 4.350 -0.005 0.000 0.193 98 E C 2.190 178.742 176.600 -0.080 0.000 0.989 98 E CA 1.592 57.962 56.400 -0.050 0.000 0.800 98 E CB -0.147 29.543 29.700 -0.017 0.000 0.746 98 E HN 0.460 nan 8.360 nan 0.000 0.452 99 L N 0.580 121.790 121.223 -0.020 0.000 2.017 99 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 99 L C 2.262 179.132 176.870 0.001 0.000 1.073 99 L CA 1.705 56.548 54.840 0.005 0.000 0.745 99 L CB -0.383 41.705 42.059 0.049 0.000 0.894 99 L HN 0.218 nan 8.230 nan 0.000 0.432 100 M N -0.743 118.864 119.600 0.013 0.000 2.117 100 M HA -0.186 4.291 4.480 -0.005 0.000 0.262 100 M C 2.457 178.474 176.300 -0.472 0.000 1.065 100 M CA 1.546 56.876 55.300 0.051 0.000 1.114 100 M CB -1.304 31.486 32.600 0.317 0.000 1.361 100 M HN 0.349 nan 8.290 nan 0.000 0.408 101 R N 0.573 120.533 120.500 -0.899 0.000 2.080 101 R HA -0.185 4.152 4.340 -0.005 0.000 0.236 101 R C 1.627 177.636 176.300 -0.485 0.000 1.137 101 R CA 2.035 57.479 56.100 -1.092 0.000 0.943 101 R CB -0.127 29.707 30.300 -0.777 0.000 0.846 101 R HN 0.268 nan 8.270 nan 0.000 0.431 102 D N -0.159 120.077 120.400 -0.273 0.000 2.123 102 D HA -0.137 4.500 4.640 -0.005 0.000 0.196 102 D C 1.931 178.168 176.300 -0.105 0.000 0.992 102 D CA 1.116 55.028 54.000 -0.146 0.000 0.833 102 D CB -0.242 40.509 40.800 -0.082 0.000 0.954 102 D HN 0.086 nan 8.370 nan 0.000 0.455 103 V N 1.214 121.095 119.914 -0.056 0.000 2.407 103 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 103 V C 2.468 178.572 176.094 0.017 0.000 1.055 103 V CA 1.932 64.272 62.300 0.066 0.000 1.049 103 V CB -0.604 31.365 31.823 0.243 0.000 0.662 103 V HN 0.289 nan 8.190 nan 0.000 0.455 104 S N -0.432 115.100 115.700 -0.279 0.000 2.474 104 S HA -0.149 4.318 4.470 -0.005 0.000 0.235 104 S C 1.721 176.183 174.600 -0.230 0.000 0.997 104 S CA 1.006 58.889 58.200 -0.529 0.000 0.949 104 S CB -0.345 62.290 63.200 -0.942 0.000 0.766 104 S HN 0.606 nan 8.310 nan 0.000 0.517 105 K N 1.013 121.320 120.400 -0.155 0.000 2.404 105 K HA 0.239 4.556 4.320 -0.005 0.000 0.194 105 K C 0.406 176.981 176.600 -0.042 0.000 1.023 105 K CA 0.029 56.261 56.287 -0.092 0.000 1.094 105 K CB 0.242 32.682 32.500 -0.100 0.000 0.841 105 K HN 0.557 nan 8.250 nan 0.000 0.523 106 E N 1.138 121.329 120.200 -0.015 0.000 2.371 106 E HA -0.033 4.314 4.350 -0.005 0.000 0.257 106 E C -0.595 175.986 176.600 -0.031 0.000 1.134 106 E CA -0.212 56.147 56.400 -0.068 0.000 0.919 106 E CB 0.598 30.183 29.700 -0.192 0.000 1.025 106 E HN -0.015 nan 8.360 nan 0.000 0.438 107 D N 0.715 121.056 120.400 -0.099 0.000 2.365 107 D HA 0.018 4.655 4.640 -0.005 0.000 0.237 107 D C -0.004 176.227 176.300 -0.114 0.000 1.190 107 D CA 0.056 54.025 54.000 -0.052 0.000 0.867 107 D CB 0.230 41.003 40.800 -0.045 0.000 1.050 107 D HN 0.412 nan 8.370 nan 0.000 0.491 108 H N 2.320 121.353 119.070 -0.062 0.000 2.529 108 H HA 0.075 4.628 4.556 -0.005 0.000 0.277 108 H C 1.414 176.680 175.328 -0.105 0.000 1.004 108 H CA -0.070 55.932 56.048 -0.076 0.000 1.167 108 H CB 0.618 30.324 29.762 -0.092 0.000 1.445 108 H HN 0.352 nan 8.280 nan 0.000 0.554 109 S N 1.076 116.788 115.700 0.020 0.000 2.400 109 S HA -0.179 4.288 4.470 -0.005 0.000 0.234 109 S C 1.758 176.349 174.600 -0.014 0.000 1.049 109 S CA 1.422 59.622 58.200 0.000 0.000 1.039 109 S CB -0.044 63.173 63.200 0.029 0.000 0.856 109 S HN 0.493 nan 8.310 nan 0.000 0.465 110 K N 0.522 120.921 120.400 -0.002 0.000 2.417 110 K HA 0.145 4.462 4.320 -0.005 0.000 0.196 110 K C 0.108 176.700 176.600 -0.014 0.000 1.023 110 K CA 0.110 56.428 56.287 0.053 0.000 1.122 110 K CB 0.297 32.826 32.500 0.047 0.000 0.850 110 K HN 0.261 nan 8.250 nan 0.000 0.521 111 R N -0.102 120.311 120.500 -0.145 0.000 2.460 111 R HA 0.241 4.578 4.340 -0.005 0.000 0.303 111 R C 0.500 176.562 176.300 -0.396 0.000 0.968 111 R CA -0.347 55.666 56.100 -0.145 0.000 0.889 111 R CB 1.609 31.919 30.300 0.016 0.000 1.123 111 R HN -0.111 nan 8.270 nan 0.000 0.455 112 S N 0.548 116.100 115.700 -0.246 0.000 2.387 112 S HA -0.068 4.399 4.470 -0.005 0.000 0.226 112 S C 0.834 175.326 174.600 -0.182 0.000 1.026 112 S CA 1.241 59.301 58.200 -0.233 0.000 0.972 112 S CB 0.138 63.346 63.200 0.013 0.000 0.814 112 S HN 0.810 nan 8.310 nan 0.000 0.477 113 S N -0.734 114.927 115.700 -0.066 0.000 2.880 113 S HA 0.750 5.217 4.470 -0.005 0.000 0.308 113 S C -1.620 173.065 174.600 0.141 0.000 1.195 113 S CA -0.836 57.355 58.200 -0.015 0.000 0.866 113 S CB 1.458 64.681 63.200 0.038 0.000 1.254 113 S HN 0.151 nan 8.310 nan 0.000 0.571 114 F N 0.561 120.437 119.950 -0.123 0.000 2.605 114 F HA 0.694 5.218 4.527 -0.005 0.000 0.320 114 F C -1.899 173.682 175.800 -0.365 0.000 1.159 114 F CA -0.581 57.299 58.000 -0.199 0.000 0.999 114 F CB 1.670 40.470 39.000 -0.332 0.000 1.258 114 F HN 0.580 nan 8.300 nan 0.000 0.464 115 V N 5.233 124.407 119.914 -1.234 0.000 2.588 115 V HA 0.563 4.680 4.120 -0.005 0.000 0.304 115 V C -0.950 174.298 176.094 -1.410 0.000 1.042 115 V CA -0.874 60.715 62.300 -1.184 0.000 0.877 115 V CB 1.641 32.871 31.823 -0.989 0.000 0.996 115 V HN 0.985 nan 8.190 nan 0.000 0.425 116 C N 5.694 124.283 119.300 -1.184 0.000 2.482 116 C HA 0.847 5.304 4.460 -0.005 0.000 0.317 116 C C -0.735 173.999 174.990 -0.427 0.000 1.197 116 C CA -0.184 58.373 59.018 -0.768 0.000 1.432 116 C CB 0.803 28.155 27.740 -0.648 0.000 2.062 116 C HN 0.737 nan 8.230 nan 0.000 0.471 117 V N 7.200 126.936 119.914 -0.297 0.000 2.444 117 V HA 0.496 4.613 4.120 -0.005 0.000 0.294 117 V C -0.391 175.673 176.094 -0.050 0.000 1.022 117 V CA -0.407 61.793 62.300 -0.167 0.000 0.850 117 V CB 1.408 33.094 31.823 -0.228 0.000 0.992 117 V HN 0.769 nan 8.190 nan 0.000 0.426 118 L N 6.105 127.344 121.223 0.026 0.000 2.280 118 L HA 0.582 4.919 4.340 -0.005 0.000 0.287 118 L C -0.699 176.211 176.870 0.066 0.000 1.023 118 L CA -0.274 54.602 54.840 0.060 0.000 0.819 118 L CB 1.337 43.455 42.059 0.098 0.000 1.212 118 L HN 0.460 nan 8.230 nan 0.000 0.420 119 L N 3.474 124.731 121.223 0.057 0.000 2.295 119 L HA 0.691 5.028 4.340 -0.005 0.000 0.281 119 L C -0.009 176.909 176.870 0.080 0.000 1.018 119 L CA 0.001 54.875 54.840 0.057 0.000 0.841 119 L CB 1.516 43.596 42.059 0.036 0.000 1.218 119 L HN 0.693 nan 8.230 nan 0.000 0.424 120 S N 0.655 116.407 115.700 0.088 0.000 2.660 120 S HA 0.379 4.846 4.470 -0.005 0.000 0.264 120 S C -1.202 173.432 174.600 0.056 0.000 1.131 120 S CA -0.756 57.545 58.200 0.169 0.000 0.846 120 S CB 1.057 64.429 63.200 0.286 0.000 1.151 120 S HN 0.589 nan 8.310 nan 0.000 0.486 121 H N 0.047 119.200 119.070 0.140 0.000 2.603 121 H HA 0.605 5.158 4.556 -0.005 0.000 0.370 121 H C 0.639 176.069 175.328 0.170 0.000 1.225 121 H CA 0.798 56.813 56.048 -0.055 0.000 1.410 121 H CB 1.032 30.521 29.762 -0.454 0.000 1.495 121 H HN 0.911 nan 8.280 nan 0.000 0.602 122 G N 0.151 109.115 108.800 0.274 0.000 2.550 122 G HA2 0.410 4.367 3.960 -0.005 0.000 0.293 122 G HA3 0.410 4.367 3.960 -0.005 0.000 0.293 122 G C -1.350 173.677 174.900 0.211 0.000 1.402 122 G CA -0.645 44.663 45.100 0.347 0.000 0.784 122 G HN 0.525 nan 8.290 nan 0.000 0.482 123 E N -0.894 119.409 120.200 0.171 0.000 2.456 123 E HA 0.393 4.740 4.350 -0.005 0.000 0.276 123 E C -1.146 175.459 176.600 0.008 0.000 0.981 123 E CA -1.001 55.435 56.400 0.060 0.000 0.814 123 E CB 2.332 32.084 29.700 0.085 0.000 1.382 123 E HN 0.430 nan 8.360 nan 0.000 0.459 124 E N 0.131 120.305 120.200 -0.043 0.000 2.694 124 E HA 0.052 4.399 4.350 -0.005 0.000 0.250 124 E C 0.674 177.242 176.600 -0.054 0.000 0.963 124 E CA 1.743 58.103 56.400 -0.066 0.000 0.949 124 E CB -0.195 29.450 29.700 -0.091 0.000 0.911 124 E HN 0.718 nan 8.360 nan 0.000 0.500 125 G N 3.847 112.622 108.800 -0.041 0.000 2.168 125 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.263 125 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.263 125 G C 0.256 175.134 174.900 -0.037 0.000 0.977 125 G CA 0.452 45.528 45.100 -0.040 0.000 0.659 125 G HN 0.503 nan 8.290 nan 0.000 0.533 126 I N -0.332 120.227 120.570 -0.018 0.000 2.647 126 I HA 0.694 4.861 4.170 -0.005 0.000 0.295 126 I C -0.618 175.504 176.117 0.008 0.000 1.078 126 I CA -1.284 59.984 61.300 -0.054 0.000 1.048 126 I CB 2.049 39.978 38.000 -0.120 0.000 1.239 126 I HN 0.061 nan 8.210 nan 0.000 0.421 127 I N 4.794 125.348 120.570 -0.026 0.000 2.545 127 I HA 0.482 4.649 4.170 -0.005 0.000 0.292 127 I C -1.506 174.625 176.117 0.023 0.000 1.040 127 I CA -0.167 61.182 61.300 0.082 0.000 1.068 127 I CB 1.602 39.658 38.000 0.093 0.000 1.251 127 I HN 0.246 nan 8.210 nan 0.000 0.424 128 F N 5.522 125.551 119.950 0.132 0.000 2.410 128 F HA 0.631 5.155 4.527 -0.005 0.000 0.349 128 F C 1.147 177.078 175.800 0.219 0.000 1.117 128 F CA -0.025 58.080 58.000 0.175 0.000 1.104 128 F CB 1.421 40.550 39.000 0.215 0.000 1.122 128 F HN 0.580 nan 8.300 nan 0.000 0.483 129 G N 0.730 109.675 108.800 0.242 0.000 2.616 129 G HA2 0.268 4.225 3.960 -0.005 0.000 0.268 129 G HA3 0.268 4.225 3.960 -0.005 0.000 0.268 129 G C 0.972 175.986 174.900 0.191 0.000 1.213 129 G CA 0.006 45.192 45.100 0.144 0.000 0.926 129 G HN 0.717 nan 8.290 nan 0.000 0.523 130 T N -1.547 112.972 114.554 -0.059 0.000 2.803 130 T HA -0.201 4.146 4.350 -0.005 0.000 0.269 130 T C 1.493 176.089 174.700 -0.173 0.000 1.052 130 T CA 1.685 63.672 62.100 -0.188 0.000 1.136 130 T CB -0.178 68.518 68.868 -0.287 0.000 0.864 130 T HN 0.590 nan 8.240 nan 0.000 0.467 131 N N 1.392 119.927 118.700 -0.275 0.000 2.187 131 N HA 0.408 5.145 4.740 -0.005 0.000 0.212 131 N C 0.575 176.094 175.510 0.014 0.000 1.152 131 N CA 0.188 53.056 53.050 -0.305 0.000 0.872 131 N CB 0.722 38.946 38.487 -0.439 0.000 1.025 131 N HN 0.717 nan 8.380 nan 0.000 0.514 132 G N -0.059 108.828 108.800 0.146 0.000 2.337 132 G HA2 0.261 4.218 3.960 -0.005 0.000 0.298 132 G HA3 0.261 4.218 3.960 -0.005 0.000 0.298 132 G C -3.600 171.260 174.900 -0.067 0.000 1.335 132 G CA -0.912 44.274 45.100 0.143 0.000 0.875 132 G HN 0.026 nan 8.290 nan 0.000 0.579 133 P HA 0.628 nan 4.420 nan 0.000 0.284 133 P C -0.633 176.447 177.300 -0.366 0.000 1.258 133 P CA -0.650 61.941 63.100 -0.849 0.000 0.824 133 P CB 1.871 32.954 31.700 -1.028 0.000 1.038 134 V N 1.308 121.046 119.914 -0.294 0.000 2.709 134 V HA 0.301 4.418 4.120 -0.005 0.000 0.308 134 V C -0.321 175.698 176.094 -0.124 0.000 1.062 134 V CA -0.731 61.486 62.300 -0.138 0.000 0.901 134 V CB 1.933 33.728 31.823 -0.046 0.000 1.003 134 V HN 0.379 nan 8.190 nan 0.000 0.425 135 D N 2.396 122.738 120.400 -0.098 0.000 2.390 135 D HA 0.278 4.915 4.640 -0.005 0.000 0.249 135 D C 1.115 177.373 176.300 -0.071 0.000 1.144 135 D CA 0.076 54.021 54.000 -0.091 0.000 0.880 135 D CB 1.628 42.371 40.800 -0.094 0.000 1.182 135 D HN 0.415 nan 8.370 nan 0.000 0.451 136 L N 2.394 123.576 121.223 -0.068 0.000 2.131 136 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 136 L C 2.172 178.970 176.870 -0.121 0.000 1.092 136 L CA 1.071 55.867 54.840 -0.072 0.000 0.759 136 L CB -0.158 41.867 42.059 -0.057 0.000 0.903 136 L HN 0.294 nan 8.230 nan 0.000 0.435 137 K N 0.647 120.967 120.400 -0.133 0.000 2.103 137 K HA -0.224 4.093 4.320 -0.005 0.000 0.207 137 K C 2.066 178.564 176.600 -0.170 0.000 1.048 137 K CA 1.495 57.683 56.287 -0.164 0.000 0.930 137 K CB -0.079 32.330 32.500 -0.153 0.000 0.716 137 K HN 0.039 nan 8.250 nan 0.000 0.444 138 K N 0.017 120.327 120.400 -0.150 0.000 2.057 138 K HA -0.072 4.245 4.320 -0.005 0.000 0.207 138 K C 1.997 178.483 176.600 -0.190 0.000 1.049 138 K CA 1.526 57.689 56.287 -0.207 0.000 0.931 138 K CB -0.111 32.316 32.500 -0.121 0.000 0.714 138 K HN 0.132 nan 8.250 nan 0.000 0.440 139 I N 0.663 121.241 120.570 0.013 0.000 2.142 139 I HA -0.280 3.887 4.170 -0.005 0.000 0.240 139 I C 2.478 178.783 176.117 0.313 0.000 1.078 139 I CA 1.848 63.301 61.300 0.255 0.000 1.343 139 I CB -0.556 37.556 38.000 0.186 0.000 1.046 139 I HN 0.411 nan 8.210 nan 0.000 0.405 140 T N -1.904 112.639 114.554 -0.020 0.000 2.995 140 T HA -0.082 4.265 4.350 -0.005 0.000 0.269 140 T C 1.653 176.492 174.700 0.233 0.000 1.091 140 T CA 0.993 63.086 62.100 -0.011 0.000 1.128 140 T CB -0.383 68.246 68.868 -0.399 0.000 0.891 140 T HN 0.165 nan 8.240 nan 0.000 0.492 141 N N 1.158 119.844 118.700 -0.022 0.000 2.166 141 N HA 0.008 4.745 4.740 -0.005 0.000 0.186 141 N C 1.258 176.753 175.510 -0.026 0.000 1.019 141 N CA 0.856 53.845 53.050 -0.101 0.000 0.856 141 N CB -0.737 37.585 38.487 -0.275 0.000 0.993 141 N HN 0.437 nan 8.380 nan 0.000 0.426 142 F N -0.339 119.655 119.950 0.074 0.000 2.287 142 F HA -0.118 4.406 4.527 -0.004 0.000 0.301 142 F C 1.405 176.978 175.800 -0.378 0.000 1.069 142 F CA 0.810 58.685 58.000 -0.209 0.000 1.372 142 F CB -0.640 38.114 39.000 -0.411 0.000 1.056 142 F HN 0.037 nan 8.300 nan 0.000 0.523 143 F N -1.007 119.146 119.950 0.338 0.000 2.695 143 F HA 0.215 4.739 4.527 -0.005 0.000 0.303 143 F C 1.127 177.152 175.800 0.374 0.000 1.091 143 F CA -0.586 57.587 58.000 0.288 0.000 1.300 143 F CB -0.388 38.811 39.000 0.332 0.000 1.071 143 F HN -0.402 nan 8.300 nan 0.000 0.578 144 R N 0.625 121.414 120.500 0.480 0.000 2.587 144 R HA -0.061 4.276 4.340 -0.005 0.000 0.268 144 R C 1.748 178.195 176.300 0.246 0.000 0.978 144 R CA 0.521 56.847 56.100 0.378 0.000 1.097 144 R CB 0.081 30.480 30.300 0.166 0.000 0.917 144 R HN 0.376 nan 8.270 nan 0.000 0.414 145 G N 2.041 110.987 108.800 0.244 0.000 2.485 145 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.221 145 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.221 145 G C 0.845 175.798 174.900 0.088 0.000 1.115 145 G CA 1.129 46.313 45.100 0.139 0.000 0.751 145 G HN 0.827 nan 8.290 nan 0.000 0.567 146 D N -0.273 120.177 120.400 0.084 0.000 2.348 146 D HA 0.009 4.646 4.640 -0.005 0.000 0.211 146 D C 2.114 178.435 176.300 0.036 0.000 0.998 146 D CA 0.112 54.143 54.000 0.052 0.000 0.873 146 D CB -0.281 40.546 40.800 0.045 0.000 0.925 146 D HN 0.351 nan 8.370 nan 0.000 0.524 147 R N -0.858 119.666 120.500 0.040 0.000 2.335 147 R HA 0.249 4.586 4.340 -0.005 0.000 0.210 147 R C 0.105 176.393 176.300 -0.021 0.000 0.892 147 R CA 0.007 56.116 56.100 0.015 0.000 1.048 147 R CB 0.663 30.975 30.300 0.021 0.000 1.067 147 R HN 0.093 nan 8.270 nan 0.000 0.524 148 C N 2.225 121.511 119.300 -0.023 0.000 3.445 148 C HA 0.345 4.802 4.460 -0.005 0.000 0.213 148 C C 1.330 176.292 174.990 -0.046 0.000 1.319 148 C CA -0.778 58.194 59.018 -0.077 0.000 1.402 148 C CB -0.106 27.534 27.740 -0.166 0.000 1.819 148 C HN 0.345 nan 8.230 nan 0.000 0.491 149 R N 1.413 121.901 120.500 -0.021 0.000 2.200 149 R HA -0.088 4.249 4.340 -0.005 0.000 0.234 149 R C 2.047 178.342 176.300 -0.009 0.000 1.127 149 R CA 1.567 57.664 56.100 -0.004 0.000 0.989 149 R CB -0.516 29.787 30.300 0.006 0.000 0.869 149 R HN 0.832 nan 8.270 nan 0.000 0.459 150 S N -0.514 115.177 115.700 -0.015 0.000 2.603 150 S HA 0.110 4.577 4.470 -0.005 0.000 0.220 150 S C 1.629 176.198 174.600 -0.052 0.000 0.967 150 S CA 0.117 58.314 58.200 -0.004 0.000 0.920 150 S CB 0.037 63.266 63.200 0.050 0.000 0.773 150 S HN 0.227 nan 8.310 nan 0.000 0.529 151 L N 0.761 121.927 121.223 -0.095 0.000 2.858 151 L HA 0.247 4.584 4.340 -0.005 0.000 0.251 151 L C 0.144 176.960 176.870 -0.091 0.000 1.149 151 L CA -0.144 54.608 54.840 -0.146 0.000 0.955 151 L CB 0.208 42.117 42.059 -0.251 0.000 1.289 151 L HN 0.135 nan 8.230 nan 0.000 0.542 152 T N 0.924 115.456 114.554 -0.036 0.000 2.866 152 T HA 0.206 4.553 4.350 -0.005 0.000 0.293 152 T C 1.185 175.898 174.700 0.022 0.000 1.005 152 T CA 1.319 63.423 62.100 0.007 0.000 1.162 152 T CB 0.567 69.453 68.868 0.030 0.000 0.968 152 T HN 0.602 nan 8.240 nan 0.000 0.530 153 G N 3.087 111.916 108.800 0.049 0.000 2.159 153 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.256 153 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.256 153 G C -0.003 174.968 174.900 0.118 0.000 0.977 153 G CA 0.042 45.208 45.100 0.109 0.000 0.652 153 G HN 0.664 nan 8.290 nan 0.000 0.531 154 K N 1.048 121.431 120.400 -0.028 0.000 2.259 154 K HA 0.531 4.848 4.320 -0.005 0.000 0.249 154 K C -2.686 173.709 176.600 -0.341 0.000 0.942 154 K CA -2.202 53.983 56.287 -0.169 0.000 0.816 154 K CB 2.739 35.125 32.500 -0.190 0.000 1.155 154 K HN -0.022 nan 8.250 nan 0.000 0.428 155 P HA 0.069 nan 4.420 nan 0.000 0.271 155 P C -1.306 175.762 177.300 -0.387 0.000 1.220 155 P CA -0.156 62.562 63.100 -0.635 0.000 0.768 155 P CB 0.485 31.642 31.700 -0.905 0.000 0.848 156 K N 3.596 123.756 120.400 -0.400 0.000 2.507 156 K HA 0.435 4.752 4.320 -0.005 0.000 0.253 156 K C -0.395 175.978 176.600 -0.379 0.000 0.969 156 K CA -0.478 55.568 56.287 -0.401 0.000 0.908 156 K CB 1.112 33.225 32.500 -0.645 0.000 1.127 156 K HN 0.406 nan 8.250 nan 0.000 0.437 157 L N 3.933 124.893 121.223 -0.438 0.000 2.275 157 L HA 0.483 4.820 4.340 -0.005 0.000 0.288 157 L C -0.659 175.849 176.870 -0.602 0.000 1.046 157 L CA -0.692 53.950 54.840 -0.331 0.000 0.805 157 L CB 0.356 42.303 42.059 -0.186 0.000 1.193 157 L HN 0.416 nan 8.230 nan 0.000 0.426 158 F N 3.947 123.801 119.950 -0.160 0.000 2.427 158 F HA 0.505 5.030 4.527 -0.004 0.000 0.348 158 F C 0.180 175.939 175.800 -0.069 0.000 1.125 158 F CA -0.423 57.503 58.000 -0.125 0.000 0.989 158 F CB 1.453 40.438 39.000 -0.025 0.000 1.165 158 F HN 0.229 nan 8.300 nan 0.000 0.442 159 I N 5.595 126.195 120.570 0.049 0.000 2.355 159 I HA 0.426 4.593 4.170 -0.005 0.000 0.288 159 I C -0.655 175.528 176.117 0.110 0.000 0.999 159 I CA -0.485 60.886 61.300 0.118 0.000 1.163 159 I CB 1.311 39.366 38.000 0.091 0.000 1.316 159 I HN 0.424 nan 8.210 nan 0.000 0.454 160 I N 5.954 126.581 120.570 0.096 0.000 2.411 160 I HA 0.241 4.408 4.170 -0.005 0.000 0.284 160 I C -0.474 175.695 176.117 0.086 0.000 1.012 160 I CA -0.700 60.634 61.300 0.058 0.000 1.119 160 I CB 1.680 39.643 38.000 -0.062 0.000 1.261 160 I HN 0.488 nan 8.210 nan 0.000 0.448 161 Q N 6.492 126.363 119.800 0.119 0.000 2.431 161 Q HA 0.796 5.133 4.340 -0.005 0.000 0.249 161 Q C -1.243 174.790 176.000 0.055 0.000 1.025 161 Q CA -0.382 55.485 55.803 0.108 0.000 0.835 161 Q CB 1.318 30.150 28.738 0.157 0.000 1.207 161 Q HN 0.800 nan 8.270 nan 0.000 0.490 162 A N 2.282 125.123 122.820 0.035 0.000 2.590 162 A HA 0.523 4.840 4.320 -0.005 0.000 0.294 162 A C -0.879 176.715 177.584 0.017 0.000 1.046 162 A CA -0.758 51.299 52.037 0.033 0.000 0.684 162 A CB 0.480 19.537 19.000 0.095 0.000 1.279 162 A HN 0.664 nan 8.150 nan 0.000 0.415 163 C N 0.425 119.722 119.300 -0.005 0.000 2.657 163 C HA 0.478 4.935 4.460 -0.005 0.000 0.404 163 C C 1.508 176.485 174.990 -0.022 0.000 1.291 163 C CA 0.004 58.998 59.018 -0.039 0.000 2.218 163 C CB -0.053 27.637 27.740 -0.082 0.000 2.687 163 C HN 0.805 nan 8.230 nan 0.000 0.634 164 R N 0.998 121.461 120.500 -0.061 0.000 2.659 164 R HA 0.423 4.760 4.340 -0.005 0.000 0.418 164 R C 0.417 176.641 176.300 -0.127 0.000 1.076 164 R CA 0.295 56.353 56.100 -0.069 0.000 1.093 164 R CB 0.575 30.830 30.300 -0.075 0.000 1.400 164 R HN 1.042 nan 8.270 nan 0.000 0.583 165 G N -0.186 108.491 108.800 -0.205 0.000 2.350 165 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.282 165 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.282 165 G C 0.054 174.600 174.900 -0.589 0.000 1.314 165 G CA -0.099 44.819 45.100 -0.304 0.000 0.915 165 G HN -0.009 nan 8.290 nan 0.000 0.499 166 T N -2.027 112.155 114.554 -0.621 0.000 3.084 166 T HA 0.431 4.778 4.350 -0.005 0.000 0.270 166 T C 0.358 174.724 174.700 -0.555 0.000 1.008 166 T CA 0.409 61.928 62.100 -0.968 0.000 0.900 166 T CB 0.329 68.927 68.868 -0.451 0.000 1.084 166 T HN 0.496 nan 8.240 nan 0.000 0.538 167 E N 1.288 121.199 120.200 -0.483 0.000 2.373 167 E HA 0.443 4.790 4.350 -0.005 0.000 0.267 167 E C -0.710 175.856 176.600 -0.057 0.000 1.032 167 E CA -0.201 55.940 56.400 -0.433 0.000 0.889 167 E CB 0.969 30.059 29.700 -1.016 0.000 0.984 167 E HN 0.414 nan 8.360 nan 0.000 0.425 168 L N 1.984 123.315 121.223 0.179 0.000 2.330 168 L HA 0.340 4.677 4.340 -0.005 0.000 0.271 168 L C -0.111 177.064 176.870 0.509 0.000 1.013 168 L CA -0.710 54.410 54.840 0.466 0.000 0.816 168 L CB 1.493 43.771 42.059 0.366 0.000 1.287 168 L HN 0.415 nan 8.230 nan 0.000 0.435 169 D N 0.535 121.251 120.400 0.527 0.000 2.440 169 D HA 0.219 4.856 4.640 -0.005 0.000 0.239 169 D C 0.101 176.529 176.300 0.213 0.000 1.084 169 D CA -0.433 53.784 54.000 0.362 0.000 0.843 169 D CB 1.769 42.697 40.800 0.214 0.000 1.097 169 D HN 0.537 nan 8.370 nan 0.000 0.531 170 C N 2.910 122.303 119.300 0.154 0.000 2.539 170 C HA 0.432 4.889 4.460 -0.005 0.000 0.268 170 C C 1.395 176.418 174.990 0.054 0.000 1.395 170 C CA 0.459 59.529 59.018 0.087 0.000 1.757 170 C CB -1.319 26.463 27.740 0.071 0.000 1.851 170 C HN 0.870 nan 8.230 nan 0.000 0.545 171 G N 0.870 109.706 108.800 0.061 0.000 2.877 171 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.279 171 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.279 171 G C -1.056 173.860 174.900 0.026 0.000 1.431 171 G CA -0.041 45.081 45.100 0.036 0.000 0.883 171 G HN 0.442 nan 8.290 nan 0.000 0.547 172 I N -0.092 120.488 120.570 0.018 0.000 2.619 172 I HA 0.536 4.703 4.170 -0.005 0.000 0.292 172 I C 0.263 176.384 176.117 0.007 0.000 1.100 172 I CA -1.175 60.133 61.300 0.014 0.000 1.043 172 I CB 1.754 39.763 38.000 0.015 0.000 1.239 172 I HN 0.740 nan 8.210 nan 0.000 0.420 173 E N 4.039 124.242 120.200 0.005 0.000 2.415 173 E HA 0.302 4.649 4.350 -0.005 0.000 0.262 173 E C -0.461 176.140 176.600 0.001 0.000 1.038 173 E CA 0.187 56.588 56.400 0.001 0.000 0.921 173 E CB 0.612 30.314 29.700 0.003 0.000 0.950 173 E HN 0.713 nan 8.360 nan 0.000 0.438 180 D N -0.558 119.837 120.400 -0.009 0.000 2.163 180 D HA 0.438 5.075 4.640 -0.005 0.000 0.248 180 D C -0.932 175.355 176.300 -0.023 0.000 1.035 180 D CA -0.033 53.958 54.000 -0.014 0.000 0.872 180 D CB 1.295 42.087 40.800 -0.014 0.000 1.183 180 D HN 0.166 nan 8.370 nan 0.000 0.445 185 H N 1.231 120.312 119.070 0.018 0.000 2.423 185 H HA 0.507 5.060 4.556 -0.005 0.000 0.237 185 H C -0.501 174.842 175.328 0.025 0.000 1.391 185 H CA 0.121 56.181 56.048 0.020 0.000 1.453 185 H CB 0.106 29.880 29.762 0.019 0.000 1.484 185 H HN 0.240 nan 8.280 nan 0.000 0.505 186 K N 1.851 122.306 120.400 0.091 0.000 2.123 186 K HA 0.530 4.847 4.320 -0.005 0.000 0.248 186 K C -0.521 176.129 176.600 0.083 0.000 0.969 186 K CA -0.856 55.480 56.287 0.081 0.000 0.882 186 K CB 1.650 34.180 32.500 0.049 0.000 1.080 186 K HN 0.447 nan 8.250 nan 0.000 0.441 187 I N -1.360 119.261 120.570 0.086 0.000 2.740 187 I HA 0.581 4.748 4.170 -0.005 0.000 0.303 187 I C -2.447 173.721 176.117 0.085 0.000 1.044 187 I CA -2.788 58.565 61.300 0.088 0.000 1.064 187 I CB 1.518 39.580 38.000 0.102 0.000 1.249 187 I HN 0.351 nan 8.210 nan 0.000 0.433 188 P HA 0.056 nan 4.420 nan 0.000 0.269 188 P C 0.925 178.297 177.300 0.121 0.000 1.209 188 P CA -0.526 62.629 63.100 0.092 0.000 0.776 188 P CB 0.949 32.706 31.700 0.095 0.000 0.876 189 V N -1.421 118.560 119.914 0.112 0.000 3.041 189 V HA -0.064 4.053 4.120 -0.005 0.000 0.260 189 V C 0.984 177.210 176.094 0.221 0.000 1.105 189 V CA 1.537 63.924 62.300 0.146 0.000 1.125 189 V CB -0.635 31.249 31.823 0.102 0.000 0.730 189 V HN 0.370 nan 8.190 nan 0.000 0.479 190 D N 1.009 121.513 120.400 0.174 0.000 2.339 190 D HA 0.354 4.991 4.640 -0.005 0.000 0.217 190 D C 1.090 177.608 176.300 0.363 0.000 1.050 190 D CA 0.782 54.883 54.000 0.169 0.000 0.856 190 D CB 0.777 41.596 40.800 0.031 0.000 0.922 190 D HN 0.653 nan 8.370 nan 0.000 0.518 191 A N 0.731 123.745 122.820 0.324 0.000 2.366 191 A HA 0.173 4.490 4.320 -0.005 0.000 0.249 191 A C 0.620 178.402 177.584 0.330 0.000 1.084 191 A CA -0.023 52.193 52.037 0.299 0.000 0.794 191 A CB 0.394 19.512 19.000 0.197 0.000 1.034 191 A HN 0.205 nan 8.150 nan 0.000 0.491 192 D N -1.775 118.773 120.400 0.247 0.000 3.041 192 D HA -0.153 4.484 4.640 -0.005 0.000 0.220 192 D C -0.695 175.577 176.300 -0.048 0.000 1.157 192 D CA 1.356 55.436 54.000 0.133 0.000 0.876 192 D CB -1.712 39.136 40.800 0.080 0.000 1.107 192 D HN 0.398 nan 8.370 nan 0.000 0.422 193 F N 0.026 120.000 119.950 0.041 0.000 2.425 193 F HA 0.607 5.131 4.527 -0.004 0.000 0.331 193 F C 0.569 176.264 175.800 -0.176 0.000 1.085 193 F CA -0.889 57.046 58.000 -0.109 0.000 1.028 193 F CB 1.468 40.373 39.000 -0.158 0.000 1.177 193 F HN -0.107 nan 8.300 nan 0.000 0.487 194 L N 3.833 124.980 121.223 -0.127 0.000 2.439 194 L HA 0.512 4.849 4.340 -0.005 0.000 0.270 194 L C -2.023 174.768 176.870 -0.132 0.000 0.972 194 L CA -0.413 54.405 54.840 -0.038 0.000 0.836 194 L CB 1.103 43.226 42.059 0.108 0.000 1.255 194 L HN 0.480 nan 8.230 nan 0.000 0.404 195 Y N 4.405 124.827 120.300 0.203 0.000 2.388 195 Y HA 0.679 5.226 4.550 -0.004 0.000 0.328 195 Y C 0.414 176.322 175.900 0.013 0.000 0.963 195 Y CA -0.780 57.355 58.100 0.059 0.000 1.240 195 Y CB 1.727 40.165 38.460 -0.037 0.000 1.118 195 Y HN 0.688 nan 8.280 nan 0.000 0.484 196 A N 4.294 127.201 122.820 0.145 0.000 2.506 196 A HA 0.468 4.785 4.320 -0.005 0.000 0.320 196 A C -1.216 176.421 177.584 0.089 0.000 1.424 196 A CA -0.397 51.764 52.037 0.208 0.000 1.044 196 A CB -0.600 18.605 19.000 0.342 0.000 1.140 196 A HN 0.703 nan 8.150 nan 0.000 0.538 197 Y N 1.539 121.839 120.300 -0.000 0.000 2.304 197 Y HA 0.199 4.746 4.550 -0.005 0.000 0.328 197 Y C 1.829 177.317 175.900 -0.687 0.000 1.123 197 Y CA 0.590 58.575 58.100 -0.192 0.000 1.218 197 Y CB 1.569 39.966 38.460 -0.105 0.000 1.207 197 Y HN 0.804 nan 8.280 nan 0.000 0.495 198 S N -0.197 115.080 115.700 -0.705 0.000 2.507 198 S HA -0.011 4.456 4.470 -0.005 0.000 0.235 198 S C 0.675 175.005 174.600 -0.450 0.000 0.988 198 S CA 0.880 58.383 58.200 -1.163 0.000 0.944 198 S CB -0.083 62.835 63.200 -0.470 0.000 0.762 198 S HN 0.707 nan 8.310 nan 0.000 0.526 199 T N -0.246 114.187 114.554 -0.202 0.000 2.769 199 T HA 0.603 4.950 4.350 -0.005 0.000 0.306 199 T C -1.096 173.557 174.700 -0.079 0.000 1.400 199 T CA -0.211 61.838 62.100 -0.086 0.000 1.007 199 T CB 1.139 70.004 68.868 -0.005 0.000 1.392 199 T HN 0.457 nan 8.240 nan 0.000 0.500 200 A N 2.625 125.397 122.820 -0.080 0.000 2.425 200 A HA 0.636 4.953 4.320 -0.005 0.000 0.242 200 A C -2.463 175.118 177.584 -0.005 0.000 1.077 200 A CA -1.003 50.981 52.037 -0.088 0.000 0.781 200 A CB -0.623 18.266 19.000 -0.186 0.000 1.020 200 A HN 0.630 nan 8.150 nan 0.000 0.494 201 P HA 0.224 nan 4.420 nan 0.000 0.264 201 P C 1.009 178.355 177.300 0.076 0.000 1.183 201 P CA 1.891 64.951 63.100 -0.067 0.000 0.763 201 P CB 0.551 32.186 31.700 -0.108 0.000 0.807 202 G N 0.985 109.768 108.800 -0.028 0.000 2.199 202 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.254 202 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.254 202 G C -0.225 174.534 174.900 -0.234 0.000 0.982 202 G CA -0.239 44.784 45.100 -0.128 0.000 0.632 202 G HN 0.445 nan 8.290 nan 0.000 0.529 203 Y N -0.408 119.826 120.300 -0.110 0.000 2.453 203 Y HA 0.677 5.224 4.550 -0.005 0.000 0.326 203 Y C 0.984 176.813 175.900 -0.118 0.000 1.186 203 Y CA -1.157 56.899 58.100 -0.073 0.000 1.200 203 Y CB 0.659 39.133 38.460 0.023 0.000 1.247 203 Y HN 0.162 nan 8.280 nan 0.000 0.482 204 Y N 0.332 120.666 120.300 0.057 0.000 2.426 204 Y HA 0.168 4.715 4.550 -0.004 0.000 0.344 204 Y C 0.682 176.459 175.900 -0.205 0.000 1.256 204 Y CA 0.635 58.633 58.100 -0.170 0.000 1.451 204 Y CB 0.750 39.007 38.460 -0.339 0.000 1.342 204 Y HN 0.399 nan 8.280 nan 0.000 0.600 205 S N 1.932 117.521 115.700 -0.184 0.000 2.502 205 S HA 0.441 4.908 4.470 -0.005 0.000 0.304 205 S C -1.625 172.670 174.600 -0.507 0.000 1.097 205 S CA -0.770 57.299 58.200 -0.218 0.000 1.045 205 S CB 0.360 63.486 63.200 -0.124 0.000 1.019 205 S HN 0.512 nan 8.310 nan 0.000 0.481 206 W N 3.433 124.430 121.300 -0.506 0.000 2.417 206 W HA 0.617 5.275 4.660 -0.005 0.000 0.317 206 W C 0.580 176.595 176.519 -0.841 0.000 1.121 206 W CA -0.691 56.098 57.345 -0.925 0.000 1.208 206 W CB 0.757 29.018 29.460 -1.998 0.000 1.253 206 W HN 0.516 nan 8.180 nan 0.000 0.533 207 R N 3.597 123.906 120.500 -0.319 0.000 2.502 207 R HA 0.218 4.555 4.340 -0.005 0.000 0.300 207 R C -0.707 175.618 176.300 0.040 0.000 0.984 207 R CA -0.609 55.414 56.100 -0.129 0.000 0.882 207 R CB 0.905 31.141 30.300 -0.107 0.000 1.180 207 R HN 0.592 nan 8.270 nan 0.000 0.444 208 N N 2.351 121.168 118.700 0.195 0.000 2.472 208 N HA 0.032 4.769 4.740 -0.005 0.000 0.277 208 N C -0.053 175.556 175.510 0.165 0.000 1.081 208 N CA -0.031 53.179 53.050 0.267 0.000 0.973 208 N CB 1.713 40.444 38.487 0.405 0.000 1.105 208 N HN 0.608 nan 8.380 nan 0.000 0.470 209 S N 3.238 119.017 115.700 0.133 0.000 2.419 209 S HA -0.173 4.294 4.470 -0.005 0.000 0.235 209 S C 1.460 176.113 174.600 0.088 0.000 1.019 209 S CA 1.318 59.574 58.200 0.093 0.000 0.982 209 S CB 0.019 63.268 63.200 0.081 0.000 0.789 209 S HN 0.803 nan 8.310 nan 0.000 0.490 210 K N -0.137 120.323 120.400 0.101 0.000 2.399 210 K HA 0.218 4.535 4.320 -0.005 0.000 0.196 210 K C 0.282 176.937 176.600 0.091 0.000 1.117 210 K CA 0.491 56.828 56.287 0.083 0.000 0.965 210 K CB 0.226 32.768 32.500 0.070 0.000 0.983 210 K HN 0.072 nan 8.250 nan 0.000 0.531 211 D N 1.095 121.570 120.400 0.125 0.000 2.379 211 D HA 0.162 4.799 4.640 -0.005 0.000 0.208 211 D C 0.816 177.206 176.300 0.150 0.000 1.065 211 D CA 0.946 55.027 54.000 0.135 0.000 0.848 211 D CB 1.230 42.129 40.800 0.165 0.000 0.949 211 D HN 0.449 nan 8.370 nan 0.000 0.509 212 G N 1.198 110.088 108.800 0.150 0.000 2.526 212 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.250 212 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.250 212 G C -0.202 174.799 174.900 0.168 0.000 1.289 212 G CA -0.289 44.890 45.100 0.131 0.000 0.947 212 G HN 0.270 nan 8.290 nan 0.000 0.517 213 S N -0.384 115.391 115.700 0.124 0.000 2.584 213 S HA 0.441 4.908 4.470 -0.005 0.000 0.273 213 S C 1.093 175.807 174.600 0.191 0.000 1.311 213 S CA 0.457 58.721 58.200 0.106 0.000 1.034 213 S CB 1.070 64.314 63.200 0.074 0.000 0.939 213 S HN 0.794 nan 8.310 nan 0.000 0.513 214 W N 1.078 122.287 121.300 -0.151 0.000 2.338 214 W HA -0.078 4.579 4.660 -0.005 0.000 0.304 214 W C 1.979 178.298 176.519 -0.334 0.000 1.212 214 W CA 0.049 57.004 57.345 -0.649 0.000 1.264 214 W CB -1.513 27.416 29.460 -0.885 0.000 1.142 214 W HN 0.871 nan 8.180 nan 0.000 0.512 215 F N 0.931 120.896 119.950 0.026 0.000 2.102 215 F HA -0.196 4.328 4.527 -0.004 0.000 0.298 215 F C 2.154 177.991 175.800 0.062 0.000 1.105 215 F CA 1.528 59.555 58.000 0.045 0.000 1.239 215 F CB -0.713 38.326 39.000 0.064 0.000 0.991 215 F HN -0.322 nan 8.300 nan 0.000 0.474 216 I N 1.047 121.635 120.570 0.030 0.000 2.252 216 I HA -0.281 3.886 4.170 -0.005 0.000 0.245 216 I C 2.375 178.463 176.117 -0.048 0.000 1.102 216 I CA 1.501 62.757 61.300 -0.073 0.000 1.385 216 I CB -1.691 36.334 38.000 0.041 0.000 1.064 216 I HN 0.381 nan 8.210 nan 0.000 0.414 217 Q N 0.729 120.550 119.800 0.035 0.000 2.061 217 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 217 Q C 2.250 178.282 176.000 0.055 0.000 0.984 217 Q CA 2.046 57.895 55.803 0.076 0.000 0.846 217 Q CB -0.693 28.149 28.738 0.173 0.000 0.902 217 Q HN 0.331 nan 8.270 nan 0.000 0.421 218 S N 1.484 117.210 115.700 0.043 0.000 2.368 218 S HA -0.108 4.359 4.470 -0.005 0.000 0.224 218 S C 1.865 176.444 174.600 -0.037 0.000 1.029 218 S CA 1.061 59.293 58.200 0.054 0.000 0.988 218 S CB -0.353 62.909 63.200 0.103 0.000 0.838 218 S HN 0.299 nan 8.310 nan 0.000 0.462 219 L N 1.832 122.936 121.223 -0.197 0.000 1.990 219 L HA -0.148 4.189 4.340 -0.005 0.000 0.213 219 L C 2.325 179.151 176.870 -0.073 0.000 1.072 219 L CA 1.735 56.457 54.840 -0.198 0.000 0.755 219 L CB -1.099 40.723 42.059 -0.395 0.000 0.889 219 L HN 0.333 nan 8.230 nan 0.000 0.432 220 C N -0.360 118.901 119.300 -0.066 0.000 2.413 220 C HA -0.168 4.289 4.460 -0.005 0.000 0.277 220 C C 3.014 177.978 174.990 -0.044 0.000 1.228 220 C CA 0.804 59.792 59.018 -0.051 0.000 1.731 220 C CB -1.715 26.012 27.740 -0.022 0.000 2.042 220 C HN 0.757 nan 8.230 nan 0.000 0.468 221 A N -0.008 122.805 122.820 -0.013 0.000 1.908 221 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 221 A C 2.161 179.742 177.584 -0.005 0.000 1.181 221 A CA 1.949 53.981 52.037 -0.008 0.000 0.627 221 A CB -0.469 18.546 19.000 0.024 0.000 0.818 221 A HN 0.516 nan 8.150 nan 0.000 0.445 222 M N -0.612 119.019 119.600 0.051 0.000 2.175 222 M HA 0.021 4.498 4.480 -0.005 0.000 0.264 222 M C 2.151 178.529 176.300 0.130 0.000 1.063 222 M CA 1.071 56.463 55.300 0.154 0.000 1.119 222 M CB -1.348 31.379 32.600 0.212 0.000 1.377 222 M HN 0.391 nan 8.290 nan 0.000 0.415 223 L N -0.215 121.032 121.223 0.039 0.000 2.046 223 L HA -0.240 4.097 4.340 -0.005 0.000 0.208 223 L C 2.479 179.303 176.870 -0.076 0.000 1.077 223 L CA 1.281 56.101 54.840 -0.033 0.000 0.747 223 L CB -0.563 41.364 42.059 -0.220 0.000 0.896 223 L HN 0.312 nan 8.230 nan 0.000 0.432 224 K N -0.435 119.904 120.400 -0.101 0.000 2.097 224 K HA -0.242 4.075 4.320 -0.005 0.000 0.206 224 K C 2.130 178.643 176.600 -0.145 0.000 1.049 224 K CA 1.396 57.614 56.287 -0.115 0.000 0.933 224 K CB -0.075 32.364 32.500 -0.102 0.000 0.717 224 K HN 0.306 nan 8.250 nan 0.000 0.442 225 Q N -0.652 119.015 119.800 -0.223 0.000 2.187 225 Q HA -0.101 4.236 4.340 -0.005 0.000 0.199 225 Q C 0.654 176.330 176.000 -0.541 0.000 0.957 225 Q CA 1.270 56.784 55.803 -0.482 0.000 0.857 225 Q CB 0.335 28.607 28.738 -0.778 0.000 0.929 225 Q HN 0.336 nan 8.270 nan 0.000 0.453 226 Y N -2.146 118.190 120.300 0.059 0.000 2.471 226 Y HA 0.439 4.986 4.550 -0.005 0.000 0.249 226 Y C 1.547 177.551 175.900 0.173 0.000 1.116 226 Y CA -0.001 58.164 58.100 0.109 0.000 1.240 226 Y CB 0.177 38.716 38.460 0.132 0.000 1.251 226 Y HN 0.145 nan 8.280 nan 0.000 0.527 227 A N 0.649 123.623 122.820 0.258 0.000 2.125 227 A HA -0.181 4.136 4.320 -0.005 0.000 0.219 227 A C 1.780 179.598 177.584 0.391 0.000 1.156 227 A CA 2.010 54.249 52.037 0.337 0.000 0.671 227 A CB -0.509 18.571 19.000 0.134 0.000 0.794 227 A HN 0.518 nan 8.150 nan 0.000 0.459 228 D N -1.071 119.439 120.400 0.182 0.000 2.348 228 D HA -0.022 4.615 4.640 -0.005 0.000 0.211 228 D C 1.265 177.397 176.300 -0.280 0.000 0.998 228 D CA 0.770 54.736 54.000 -0.057 0.000 0.873 228 D CB -0.055 40.668 40.800 -0.127 0.000 0.925 228 D HN 0.539 nan 8.370 nan 0.000 0.524 229 K N -0.397 120.079 120.400 0.127 0.000 2.504 229 K HA 0.275 4.592 4.320 -0.005 0.000 0.203 229 K C 0.693 177.559 176.600 0.443 0.000 1.350 229 K CA -0.119 56.274 56.287 0.177 0.000 0.953 229 K CB 1.383 33.961 32.500 0.130 0.000 1.243 229 K HN 0.008 nan 8.250 nan 0.000 0.534 230 L N 2.261 123.768 121.223 0.473 0.000 2.343 230 L HA 0.269 4.606 4.340 -0.005 0.000 0.275 230 L C 0.499 177.612 176.870 0.405 0.000 1.056 230 L CA -0.786 54.307 54.840 0.423 0.000 0.804 230 L CB 1.231 43.462 42.059 0.286 0.000 1.203 230 L HN 0.120 nan 8.230 nan 0.000 0.440 231 E N 1.112 121.437 120.200 0.207 0.000 2.413 231 E HA -0.098 4.249 4.350 -0.005 0.000 0.263 231 E C 0.523 177.100 176.600 -0.039 0.000 1.015 231 E CA 0.028 56.235 56.400 -0.321 0.000 0.916 231 E CB 0.678 30.050 29.700 -0.548 0.000 0.947 231 E HN 0.415 nan 8.360 nan 0.000 0.440 232 F N 4.528 124.310 119.950 -0.280 0.000 2.043 232 F HA -0.323 4.201 4.527 -0.005 0.000 0.297 232 F C 2.003 177.808 175.800 0.008 0.000 1.118 232 F CA 1.689 59.654 58.000 -0.059 0.000 1.202 232 F CB -0.351 38.581 39.000 -0.114 0.000 0.965 232 F HN 0.501 nan 8.300 nan 0.000 0.482 233 M N -0.397 119.138 119.600 -0.108 0.000 2.108 233 M HA -0.280 4.197 4.480 -0.005 0.000 0.257 233 M C 2.320 178.637 176.300 0.028 0.000 1.071 233 M CA 1.847 57.066 55.300 -0.134 0.000 1.093 233 M CB -1.945 30.597 32.600 -0.096 0.000 1.345 233 M HN 0.393 nan 8.290 nan 0.000 0.403 234 H N -0.957 118.096 119.070 -0.028 0.000 2.428 234 H HA 0.032 4.585 4.556 -0.005 0.000 0.296 234 H C 2.232 177.553 175.328 -0.011 0.000 1.062 234 H CA 0.765 56.803 56.048 -0.017 0.000 1.350 234 H CB 0.226 29.987 29.762 -0.001 0.000 1.403 234 H HN 0.301 nan 8.280 nan 0.000 0.533 235 I N 0.763 121.441 120.570 0.180 0.000 2.226 235 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 235 I C 2.009 178.190 176.117 0.107 0.000 1.100 235 I CA 1.044 62.453 61.300 0.183 0.000 1.374 235 I CB -0.122 38.094 38.000 0.361 0.000 1.057 235 I HN 0.259 nan 8.210 nan 0.000 0.413 236 L N 0.050 121.269 121.223 -0.006 0.000 2.275 236 L HA -0.156 4.181 4.340 -0.005 0.000 0.215 236 L C 2.468 179.363 176.870 0.040 0.000 1.119 236 L CA 1.144 55.958 54.840 -0.043 0.000 0.790 236 L CB -0.662 41.252 42.059 -0.243 0.000 0.919 236 L HN 0.272 nan 8.230 nan 0.000 0.443 237 T N -1.206 113.373 114.554 0.041 0.000 2.857 237 T HA -0.074 4.273 4.350 -0.005 0.000 0.266 237 T C 2.026 176.754 174.700 0.045 0.000 1.048 237 T CA 0.600 62.727 62.100 0.045 0.000 1.139 237 T CB -0.047 68.840 68.868 0.031 0.000 0.874 237 T HN 0.221 nan 8.240 nan 0.000 0.455 238 R N 0.842 121.364 120.500 0.036 0.000 2.091 238 R HA -0.046 4.291 4.340 -0.005 0.000 0.238 238 R C 2.470 178.829 176.300 0.098 0.000 1.136 238 R CA 0.907 57.035 56.100 0.047 0.000 0.959 238 R CB -1.245 29.081 30.300 0.043 0.000 0.856 238 R HN 0.309 nan 8.270 nan 0.000 0.437 239 V N 2.111 122.092 119.914 0.113 0.000 2.295 239 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 239 V C 1.930 178.129 176.094 0.174 0.000 1.049 239 V CA 1.905 64.285 62.300 0.134 0.000 1.024 239 V CB -0.631 31.257 31.823 0.108 0.000 0.648 239 V HN 0.277 nan 8.190 nan 0.000 0.447 240 N N 0.051 118.851 118.700 0.166 0.000 2.060 240 N HA -0.228 4.509 4.740 -0.005 0.000 0.195 240 N C 1.950 177.536 175.510 0.127 0.000 1.028 240 N CA 1.887 55.029 53.050 0.154 0.000 0.861 240 N CB -0.433 38.119 38.487 0.108 0.000 1.029 240 N HN 0.418 nan 8.380 nan 0.000 0.428 241 R N 0.960 121.519 120.500 0.098 0.000 2.073 241 R HA -0.067 4.270 4.340 -0.005 0.000 0.234 241 R C 2.110 178.472 176.300 0.103 0.000 1.134 241 R CA 1.496 57.644 56.100 0.080 0.000 0.952 241 R CB -0.096 30.235 30.300 0.052 0.000 0.850 241 R HN 0.172 nan 8.270 nan 0.000 0.433 242 K N -0.078 120.400 120.400 0.129 0.000 2.032 242 K HA -0.125 4.192 4.320 -0.005 0.000 0.209 242 K C 1.865 178.618 176.600 0.254 0.000 1.048 242 K CA 1.760 58.144 56.287 0.162 0.000 0.927 242 K CB -0.044 32.562 32.500 0.176 0.000 0.712 242 K HN 0.070 nan 8.250 nan 0.000 0.441 243 V N 1.288 121.362 119.914 0.266 0.000 2.287 243 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 243 V C 2.439 178.685 176.094 0.252 0.000 1.053 243 V CA 2.077 64.553 62.300 0.293 0.000 1.027 243 V CB -0.737 31.241 31.823 0.258 0.000 0.646 243 V HN 0.525 nan 8.190 nan 0.000 0.447 244 A N 0.324 123.248 122.820 0.173 0.000 2.015 244 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 244 A C 2.391 180.017 177.584 0.069 0.000 1.163 244 A CA 2.347 54.454 52.037 0.115 0.000 0.646 244 A CB -0.602 18.448 19.000 0.083 0.000 0.806 244 A HN 0.658 nan 8.150 nan 0.000 0.448 245 T N -3.231 111.359 114.554 0.059 0.000 3.046 245 T HA 0.119 4.466 4.350 -0.005 0.000 0.242 245 T C 1.442 176.109 174.700 -0.056 0.000 1.018 245 T CA 0.867 62.968 62.100 0.002 0.000 1.131 245 T CB -0.158 68.710 68.868 0.001 0.000 0.904 245 T HN 0.490 nan 8.240 nan 0.000 0.459 246 E N -0.001 120.159 120.200 -0.066 0.000 2.478 246 E HA 0.269 4.616 4.350 -0.005 0.000 0.194 246 E C -0.802 175.465 176.600 -0.556 0.000 1.045 246 E CA 0.021 56.256 56.400 -0.276 0.000 0.868 246 E CB 0.157 29.666 29.700 -0.319 0.000 0.885 246 E HN 0.472 nan 8.360 nan 0.000 0.505 247 F N 0.734 120.450 119.950 -0.390 0.000 2.520 247 F HA 0.392 4.916 4.527 -0.005 0.000 0.322 247 F C 0.023 175.392 175.800 -0.718 0.000 1.103 247 F CA -0.791 56.733 58.000 -0.794 0.000 0.926 247 F CB 1.950 40.135 39.000 -1.359 0.000 1.154 247 F HN -0.266 nan 8.300 nan 0.000 0.453 248 E N 1.406 121.275 120.200 -0.551 0.000 2.321 248 E HA 0.310 4.657 4.350 -0.005 0.000 0.281 248 E C -1.257 175.246 176.600 -0.161 0.000 0.910 248 E CA -0.625 55.596 56.400 -0.297 0.000 0.770 248 E CB 1.748 31.334 29.700 -0.191 0.000 1.225 248 E HN 0.641 nan 8.360 nan 0.000 0.417 249 S N 3.145 118.795 115.700 -0.084 0.000 2.572 249 S HA 0.338 4.805 4.470 -0.005 0.000 0.279 249 S C -0.362 174.227 174.600 -0.017 0.000 1.341 249 S CA -0.493 57.655 58.200 -0.086 0.000 1.043 249 S CB 0.468 63.224 63.200 -0.740 0.000 0.887 249 S HN 0.430 nan 8.310 nan 0.000 0.516 250 F N 1.979 121.932 119.950 0.005 0.000 2.536 250 F HA 0.640 5.164 4.527 -0.005 0.000 0.322 250 F C -0.401 175.481 175.800 0.136 0.000 1.144 250 F CA -0.254 57.834 58.000 0.146 0.000 0.924 250 F CB 1.735 40.790 39.000 0.091 0.000 1.181 250 F HN 0.825 nan 8.300 nan 0.000 0.438 251 S N 4.974 120.529 115.700 -0.242 0.000 2.541 251 S HA 0.442 4.909 4.470 -0.005 0.000 0.271 251 S C 0.087 174.458 174.600 -0.382 0.000 1.133 251 S CA -0.548 57.496 58.200 -0.259 0.000 0.876 251 S CB 0.707 63.968 63.200 0.100 0.000 1.105 251 S HN 0.499 nan 8.310 nan 0.000 0.470 252 F N 1.576 121.428 119.950 -0.162 0.000 2.451 252 F HA 0.198 4.722 4.527 -0.005 0.000 0.299 252 F C 1.343 177.092 175.800 -0.086 0.000 1.101 252 F CA 0.352 58.261 58.000 -0.153 0.000 1.436 252 F CB -0.145 38.832 39.000 -0.038 0.000 1.074 252 F HN 0.522 nan 8.300 nan 0.000 0.553 253 D N 0.064 120.562 120.400 0.163 0.000 2.428 253 D HA 0.382 5.019 4.640 -0.005 0.000 0.221 253 D C 1.289 177.654 176.300 0.108 0.000 1.123 253 D CA 0.170 54.264 54.000 0.158 0.000 0.869 253 D CB 1.266 42.222 40.800 0.261 0.000 1.032 253 D HN 0.071 nan 8.370 nan 0.000 0.506 254 A N 3.294 126.136 122.820 0.038 0.000 1.954 254 A HA -0.290 4.027 4.320 -0.005 0.000 0.222 254 A C 2.065 179.648 177.584 -0.002 0.000 1.199 254 A CA 2.375 54.425 52.037 0.022 0.000 0.657 254 A CB -0.831 18.167 19.000 -0.004 0.000 0.823 254 A HN 0.624 nan 8.150 nan 0.000 0.463 255 T N -1.630 112.858 114.554 -0.109 0.000 2.849 255 T HA -0.079 4.268 4.350 -0.005 0.000 0.270 255 T C 0.902 175.293 174.700 -0.515 0.000 1.066 255 T CA 1.554 63.435 62.100 -0.364 0.000 1.130 255 T CB -0.359 68.164 68.868 -0.575 0.000 0.864 255 T HN 0.528 nan 8.240 nan 0.000 0.481 256 F N -0.779 119.236 119.950 0.108 0.000 2.688 256 F HA 0.324 4.847 4.527 -0.005 0.000 0.310 256 F C 0.651 176.536 175.800 0.141 0.000 1.098 256 F CA -0.926 57.183 58.000 0.182 0.000 1.228 256 F CB 0.216 39.330 39.000 0.189 0.000 1.042 256 F HN 0.120 nan 8.300 nan 0.000 0.557 257 H N 0.549 119.667 119.070 0.080 0.000 2.487 257 H HA 0.584 5.137 4.556 -0.005 0.000 0.333 257 H C 0.667 175.975 175.328 -0.034 0.000 1.114 257 H CA -0.307 55.722 56.048 -0.033 0.000 1.310 257 H CB 1.364 31.058 29.762 -0.114 0.000 1.462 257 H HN 0.179 nan 8.280 nan 0.000 0.516 258 A N 3.033 125.368 122.820 -0.807 0.000 2.846 258 A HA -0.174 4.143 4.320 -0.005 0.000 0.287 258 A C -0.254 177.186 177.584 -0.240 0.000 1.469 258 A CA 0.743 52.447 52.037 -0.556 0.000 0.757 258 A CB -2.081 16.613 19.000 -0.511 0.000 1.033 258 A HN 0.544 nan 8.150 nan 0.000 0.516 259 K N 0.130 120.383 120.400 -0.245 0.000 2.095 259 K HA 0.690 5.007 4.320 -0.005 0.000 0.252 259 K C 0.343 176.884 176.600 -0.099 0.000 0.977 259 K CA -0.437 55.776 56.287 -0.122 0.000 0.900 259 K CB 0.994 33.478 32.500 -0.027 0.000 1.060 259 K HN 0.394 nan 8.250 nan 0.000 0.449 260 K N 1.095 121.534 120.400 0.066 0.000 2.280 260 K HA 0.410 4.727 4.320 -0.005 0.000 0.234 260 K C -0.611 176.156 176.600 0.278 0.000 1.028 260 K CA -0.762 55.613 56.287 0.146 0.000 0.882 260 K CB 1.632 34.186 32.500 0.090 0.000 1.194 260 K HN 0.548 nan 8.250 nan 0.000 0.458 261 Q N 0.760 120.749 119.800 0.315 0.000 2.320 261 Q HA 0.472 4.809 4.340 -0.005 0.000 0.272 261 Q C -1.846 174.269 176.000 0.191 0.000 1.023 261 Q CA -0.716 55.275 55.803 0.312 0.000 0.855 261 Q CB 2.019 31.062 28.738 0.509 0.000 1.367 261 Q HN 0.491 nan 8.270 nan 0.000 0.406 262 I N 4.688 125.302 120.570 0.073 0.000 2.466 262 I HA 0.567 4.734 4.170 -0.005 0.000 0.289 262 I C -2.692 173.434 176.117 0.015 0.000 1.026 262 I CA -2.302 59.025 61.300 0.043 0.000 1.078 262 I CB 1.980 39.967 38.000 -0.022 0.000 1.249 262 I HN 0.497 nan 8.210 nan 0.000 0.429 263 P HA 0.258 nan 4.420 nan 0.000 0.276 263 P C -1.375 175.922 177.300 -0.007 0.000 1.261 263 P CA -0.530 62.549 63.100 -0.034 0.000 0.800 263 P CB 0.707 32.460 31.700 0.088 0.000 1.066 264 C N 2.854 122.147 119.300 -0.011 0.000 2.407 264 C HA 0.511 4.968 4.460 -0.005 0.000 0.328 264 C C -0.301 174.781 174.990 0.153 0.000 1.137 264 C CA -0.670 58.378 59.018 0.049 0.000 1.390 264 C CB -1.520 26.209 27.740 -0.018 0.000 1.989 264 C HN 0.402 nan 8.230 nan 0.000 0.432 265 I N 6.412 127.060 120.570 0.130 0.000 2.379 265 I HA 0.278 4.445 4.170 -0.005 0.000 0.290 265 I C -0.148 176.076 176.117 0.177 0.000 1.063 265 I CA 0.065 61.452 61.300 0.144 0.000 1.351 265 I CB 0.870 38.914 38.000 0.073 0.000 1.410 265 I HN 0.284 nan 8.210 nan 0.000 0.505 266 V N 5.684 125.764 119.914 0.276 0.000 2.304 266 V HA 0.213 4.330 4.120 -0.005 0.000 0.278 266 V C 0.128 176.426 176.094 0.340 0.000 1.018 266 V CA -0.268 62.219 62.300 0.312 0.000 0.814 266 V CB 1.307 33.375 31.823 0.407 0.000 1.021 266 V HN 0.784 nan 8.190 nan 0.000 0.440 267 S N 5.194 121.032 115.700 0.229 0.000 2.449 267 S HA 0.678 5.145 4.470 -0.005 0.000 0.310 267 S C 0.018 174.739 174.600 0.202 0.000 1.096 267 S CA -0.573 57.747 58.200 0.200 0.000 1.095 267 S CB 1.112 64.389 63.200 0.127 0.000 1.007 267 S HN 0.648 nan 8.310 nan 0.000 0.474 268 M N 5.076 124.816 119.600 0.235 0.000 2.692 268 M HA 0.404 4.881 4.480 -0.005 0.000 0.372 268 M C -0.672 175.753 176.300 0.210 0.000 1.192 268 M CA 0.070 55.505 55.300 0.225 0.000 0.928 268 M CB 0.439 33.213 32.600 0.290 0.000 1.366 268 M HN 0.470 nan 8.290 nan 0.000 0.517 269 L N 0.125 121.463 121.223 0.192 0.000 2.439 269 L HA 0.239 4.576 4.340 -0.005 0.000 0.269 269 L C 1.307 178.272 176.870 0.158 0.000 1.179 269 L CA 0.015 54.993 54.840 0.230 0.000 0.828 269 L CB 0.714 42.926 42.059 0.255 0.000 1.106 269 L HN 0.393 nan 8.230 nan 0.000 0.467 270 T N -2.215 112.420 114.554 0.136 0.000 3.085 270 T HA 0.293 4.640 4.350 -0.005 0.000 0.264 270 T C 0.322 174.917 174.700 -0.176 0.000 1.019 270 T CA -0.263 61.836 62.100 -0.001 0.000 0.910 270 T CB 0.164 69.041 68.868 0.015 0.000 1.059 270 T HN 0.513 nan 8.240 nan 0.000 0.542 271 K N 0.696 120.898 120.400 -0.330 0.000 2.533 271 K HA 0.413 4.730 4.320 -0.005 0.000 0.272 271 K C -1.036 175.389 176.600 -0.291 0.000 0.985 271 K CA -0.865 55.097 56.287 -0.541 0.000 0.876 271 K CB 2.305 34.037 32.500 -1.279 0.000 1.452 271 K HN 0.183 nan 8.250 nan 0.000 0.439 272 E N 1.226 121.300 120.200 -0.211 0.000 2.373 272 E HA 0.208 4.555 4.350 -0.005 0.000 0.263 272 E C -0.735 175.788 176.600 -0.128 0.000 1.073 272 E CA -0.273 56.020 56.400 -0.178 0.000 0.894 272 E CB 0.974 30.582 29.700 -0.153 0.000 1.008 272 E HN 0.204 nan 8.360 nan 0.000 0.420 273 L N 3.496 124.537 121.223 -0.304 0.000 2.349 273 L HA 0.383 4.720 4.340 -0.005 0.000 0.278 273 L C -1.632 174.799 176.870 -0.731 0.000 0.996 273 L CA -0.698 53.961 54.840 -0.301 0.000 0.825 273 L CB 0.581 42.520 42.059 -0.200 0.000 1.243 273 L HN 0.578 nan 8.230 nan 0.000 0.412 274 Y N 3.305 123.365 120.300 -0.400 0.000 2.446 274 Y HA 0.325 4.872 4.550 -0.005 0.000 0.345 274 Y C -0.007 175.555 175.900 -0.564 0.000 0.984 274 Y CA -0.512 57.272 58.100 -0.527 0.000 1.058 274 Y CB 1.620 39.640 38.460 -0.734 0.000 1.220 274 Y HN 0.386 nan 8.280 nan 0.000 0.455 275 F N 2.707 122.695 119.950 0.064 0.000 2.701 275 F HA 0.197 4.721 4.527 -0.005 0.000 0.295 275 F C -0.397 175.546 175.800 0.239 0.000 1.165 275 F CA -0.842 57.232 58.000 0.123 0.000 1.399 275 F CB -0.866 38.197 39.000 0.106 0.000 0.996 275 F HN 0.442 nan 8.300 nan 0.000 0.513 276 Y N -2.869 117.596 120.300 0.274 0.000 2.900 276 Y HA 0.679 5.226 4.550 -0.005 0.000 0.318 276 Y C -0.535 175.505 175.900 0.234 0.000 1.457 276 Y CA -1.911 56.299 58.100 0.185 0.000 1.082 276 Y CB 1.127 39.636 38.460 0.082 0.000 1.419 276 Y HN -0.019 nan 8.280 nan 0.000 0.459 277 H N 0.000 119.234 119.070 0.273 0.000 2.539 277 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 277 H CA 0.000 56.121 56.048 0.121 0.000 1.023 277 H CB 0.000 29.785 29.762 0.038 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496