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 1rm4_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.487 176.600 -0.188 0.000 0.988 0 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 0 K CB 0.000 32.439 32.500 -0.101 0.000 1.064 1 L N 1.953 123.042 121.223 -0.225 0.000 2.477 1 L HA 0.160 4.500 4.340 0.000 0.000 0.272 1 L C -0.205 176.527 176.870 -0.230 0.000 1.157 1 L CA 0.573 55.220 54.840 -0.321 0.000 0.889 1 L CB 0.309 42.186 42.059 -0.304 0.000 1.158 1 L HN 0.171 nan 8.230 nan 0.000 0.473 2 K N 4.455 124.706 120.400 -0.247 0.000 2.338 2 K HA 0.288 4.609 4.320 0.000 0.000 0.290 2 K C -0.915 175.567 176.600 -0.196 0.000 1.069 2 K CA -0.318 55.862 56.287 -0.178 0.000 0.941 2 K CB 0.657 33.065 32.500 -0.154 0.000 1.023 2 K HN 0.406 nan 8.250 nan 0.000 0.477 3 V N 2.365 122.188 119.914 -0.151 0.000 2.547 3 V HA 0.539 4.659 4.120 0.000 0.000 0.299 3 V C -0.157 175.814 176.094 -0.205 0.000 1.040 3 V CA -0.840 61.364 62.300 -0.158 0.000 0.913 3 V CB 1.617 33.419 31.823 -0.035 0.000 0.992 3 V HN 0.826 nan 8.190 nan 0.000 0.449 4 A N 5.353 127.965 122.820 -0.347 0.000 2.343 4 A HA 0.853 5.173 4.320 0.000 0.000 0.316 4 A C -0.843 176.553 177.584 -0.313 0.000 1.104 4 A CA -0.551 51.217 52.037 -0.449 0.000 0.768 4 A CB 0.907 19.248 19.000 -1.100 0.000 1.213 4 A HN 0.753 nan 8.150 nan 0.000 0.456 5 I N 2.354 122.850 120.570 -0.124 0.000 2.312 5 I HA 0.202 4.372 4.170 0.000 0.000 0.290 5 I C -0.213 175.953 176.117 0.081 0.000 1.008 5 I CA -0.482 60.800 61.300 -0.030 0.000 1.226 5 I CB 1.437 39.516 38.000 0.132 0.000 1.371 5 I HN 0.668 nan 8.210 nan 0.000 0.468 6 N N 5.018 123.769 118.700 0.085 0.000 2.485 6 N HA 0.552 5.292 4.740 0.000 0.000 0.243 6 N C -0.206 175.444 175.510 0.233 0.000 0.987 6 N CA 0.146 53.339 53.050 0.237 0.000 0.940 6 N CB 1.087 39.759 38.487 0.308 0.000 1.122 6 N HN 0.832 nan 8.380 nan 0.000 0.509 7 G N 2.982 111.935 108.800 0.255 0.000 2.860 7 G HA2 -0.197 3.763 3.960 0.000 0.000 0.547 7 G HA3 -0.197 3.763 3.960 0.000 0.000 0.547 7 G C -0.718 174.353 174.900 0.285 0.000 1.103 7 G CA -0.826 44.418 45.100 0.239 0.000 1.126 7 G HN 0.485 nan 8.290 nan 0.000 0.490 8 F N 3.491 123.502 119.950 0.102 0.000 2.733 8 F HA 0.509 5.036 4.527 0.000 0.000 0.344 8 F C 1.222 177.074 175.800 0.086 0.000 1.179 8 F CA -0.065 57.993 58.000 0.096 0.000 1.316 8 F CB -0.124 38.936 39.000 0.100 0.000 1.577 8 F HN 0.585 nan 8.300 nan 0.000 0.591 9 G N 1.234 110.061 108.800 0.045 0.000 2.630 9 G HA2 0.144 4.104 3.960 0.000 0.000 0.223 9 G HA3 0.144 4.104 3.960 0.000 0.000 0.223 9 G C 1.115 175.963 174.900 -0.087 0.000 1.434 9 G CA -0.381 44.714 45.100 -0.008 0.000 1.057 9 G HN 0.138 nan 8.290 nan 0.000 0.570 10 R N -0.790 119.690 120.500 -0.033 0.000 2.083 10 R HA -0.058 4.282 4.340 0.000 0.000 0.237 10 R C 2.422 178.710 176.300 -0.020 0.000 1.137 10 R CA 0.851 56.934 56.100 -0.029 0.000 0.951 10 R CB -0.900 29.409 30.300 0.014 0.000 0.851 10 R HN 0.394 nan 8.270 nan 0.000 0.434 11 I N -0.139 120.435 120.570 0.007 0.000 2.286 11 I HA -0.083 4.087 4.170 0.000 0.000 0.245 11 I C 2.402 178.561 176.117 0.070 0.000 1.104 11 I CA 1.398 62.729 61.300 0.052 0.000 1.397 11 I CB -1.785 36.242 38.000 0.046 0.000 1.072 11 I HN 0.203 nan 8.210 nan 0.000 0.417 12 G N 1.043 109.861 108.800 0.030 0.000 2.440 12 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 12 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 12 G C 1.884 176.765 174.900 -0.031 0.000 1.154 12 G CA 0.431 45.579 45.100 0.080 0.000 0.767 12 G HN 0.332 nan 8.290 nan 0.000 0.552 13 R N -0.031 120.244 120.500 -0.375 0.000 2.093 13 R HA 0.058 4.398 4.340 0.000 0.000 0.224 13 R C 2.304 178.492 176.300 -0.187 0.000 1.101 13 R CA 0.689 56.463 56.100 -0.544 0.000 0.979 13 R CB -0.357 29.541 30.300 -0.670 0.000 0.877 13 R HN 0.310 nan 8.270 nan 0.000 0.441 14 N N 0.646 119.309 118.700 -0.063 0.000 2.142 14 N HA -0.163 4.578 4.740 0.000 0.000 0.186 14 N C 1.662 177.147 175.510 -0.041 0.000 1.023 14 N CA 1.070 54.132 53.050 0.020 0.000 0.852 14 N CB -0.141 38.407 38.487 0.101 0.000 0.998 14 N HN 0.065 nan 8.380 nan 0.000 0.424 15 F N 2.181 122.074 119.950 -0.095 0.000 2.043 15 F HA -0.217 4.310 4.527 0.000 0.000 0.297 15 F C 2.315 178.075 175.800 -0.067 0.000 1.121 15 F CA 1.100 59.048 58.000 -0.086 0.000 1.199 15 F CB -0.735 38.258 39.000 -0.013 0.000 0.968 15 F HN -0.069 nan 8.300 nan 0.000 0.478 16 L N 1.353 122.574 121.223 -0.004 0.000 2.013 16 L HA -0.155 4.185 4.340 0.000 0.000 0.212 16 L C 1.342 178.138 176.870 -0.124 0.000 1.073 16 L CA 1.639 56.455 54.840 -0.041 0.000 0.753 16 L CB -0.767 41.450 42.059 0.263 0.000 0.890 16 L HN 0.050 nan 8.230 nan 0.000 0.432 17 R N -0.101 120.291 120.500 -0.180 0.000 3.152 17 R HA -0.035 4.305 4.340 0.000 0.000 0.209 17 R C 0.513 176.771 176.300 -0.070 0.000 1.649 17 R CA 0.729 56.701 56.100 -0.213 0.000 1.185 17 R CB -0.896 29.198 30.300 -0.344 0.000 1.258 17 R HN 0.480 nan 8.270 nan 0.000 0.656 18 H N -0.523 118.487 119.070 -0.101 0.000 4.580 18 H HA -0.175 4.381 4.556 0.000 0.000 0.103 18 H C 0.973 176.338 175.328 0.061 0.000 0.617 18 H CA 1.737 57.810 56.048 0.042 0.000 1.189 18 H CB -0.974 28.922 29.762 0.224 0.000 0.548 18 H HN 0.608 nan 8.280 nan 0.000 0.662 19 G N 1.991 110.853 108.800 0.103 0.000 2.880 19 G HA2 0.047 4.007 3.960 0.000 0.000 0.209 19 G HA3 0.047 4.007 3.960 0.000 0.000 0.209 19 G C 0.805 175.700 174.900 -0.009 0.000 1.157 19 G CA -0.091 45.062 45.100 0.088 0.000 0.779 19 G HN 0.138 nan 8.290 nan 0.000 0.539 20 R N 0.844 121.306 120.500 -0.064 0.000 2.582 20 R HA 0.366 4.706 4.340 0.000 0.000 0.271 20 R C -0.122 176.132 176.300 -0.077 0.000 1.078 20 R CA -0.073 55.985 56.100 -0.070 0.000 1.127 20 R CB 0.678 30.921 30.300 -0.095 0.000 1.038 20 R HN 0.154 nan 8.270 nan 0.000 0.500 21 K N 1.602 121.968 120.400 -0.056 0.000 2.159 21 K HA 0.116 4.436 4.320 0.000 0.000 0.266 21 K C -0.636 175.933 176.600 -0.052 0.000 0.975 21 K CA -0.603 55.652 56.287 -0.054 0.000 0.865 21 K CB 0.939 33.418 32.500 -0.036 0.000 1.087 21 K HN 0.478 nan 8.250 nan 0.000 0.446 22 D N 1.416 121.784 120.400 -0.053 0.000 2.803 22 D HA -0.163 4.477 4.640 0.000 0.000 0.233 22 D C -0.521 175.748 176.300 -0.050 0.000 1.182 22 D CA 0.846 54.818 54.000 -0.047 0.000 0.726 22 D CB -0.689 40.089 40.800 -0.036 0.000 0.987 22 D HN 0.453 nan 8.370 nan 0.000 0.412 23 S N 1.010 116.673 115.700 -0.061 0.000 2.548 23 S HA 0.331 4.802 4.470 0.000 0.000 0.277 23 S C -0.802 173.764 174.600 -0.058 0.000 1.315 23 S CA -1.042 57.119 58.200 -0.064 0.000 1.050 23 S CB 1.425 64.577 63.200 -0.080 0.000 0.918 23 S HN 0.082 nan 8.310 nan 0.000 0.497 24 P HA 0.198 nan 4.420 nan 0.000 0.249 24 P C -0.425 176.833 177.300 -0.070 0.000 1.229 24 P CA 0.193 63.259 63.100 -0.057 0.000 0.788 24 P CB 0.023 31.695 31.700 -0.046 0.000 1.072 25 L N 0.149 121.335 121.223 -0.062 0.000 2.331 25 L HA 0.533 4.873 4.340 0.000 0.000 0.275 25 L C -0.121 176.717 176.870 -0.053 0.000 1.022 25 L CA -0.683 54.123 54.840 -0.056 0.000 0.812 25 L CB 1.365 43.412 42.059 -0.019 0.000 1.257 25 L HN -0.245 nan 8.230 nan 0.000 0.435 26 D N 1.508 121.876 120.400 -0.054 0.000 2.421 26 D HA 0.270 4.910 4.640 0.000 0.000 0.254 26 D C -0.966 175.318 176.300 -0.026 0.000 1.238 26 D CA -0.329 53.645 54.000 -0.042 0.000 0.919 26 D CB 1.756 42.521 40.800 -0.058 0.000 1.152 26 D HN 0.075 nan 8.370 nan 0.000 0.552 27 V N 4.747 124.667 119.914 0.010 0.000 2.397 27 V HA 0.086 4.206 4.120 0.000 0.000 0.262 27 V C 1.643 177.744 176.094 0.012 0.000 1.047 27 V CA -0.031 62.292 62.300 0.037 0.000 1.003 27 V CB 0.807 32.692 31.823 0.104 0.000 1.037 27 V HN 0.588 nan 8.190 nan 0.000 0.480 28 V N 3.499 123.402 119.914 -0.019 0.000 3.621 28 V HA 0.449 4.569 4.120 0.000 0.000 0.263 28 V C 0.425 176.517 176.094 -0.003 0.000 1.272 28 V CA 0.333 62.625 62.300 -0.014 0.000 1.080 28 V CB 0.900 32.707 31.823 -0.027 0.000 0.816 28 V HN 0.506 nan 8.190 nan 0.000 0.451 29 V N 0.179 120.084 119.914 -0.016 0.000 3.120 29 V HA 0.649 4.769 4.120 0.000 0.000 0.303 29 V C -1.815 174.283 176.094 0.007 0.000 1.238 29 V CA -0.723 61.589 62.300 0.020 0.000 1.008 29 V CB 2.553 34.439 31.823 0.104 0.000 1.064 29 V HN 0.311 nan 8.190 nan 0.000 0.434 30 I N 4.058 124.635 120.570 0.013 0.000 2.533 30 I HA 0.451 4.621 4.170 0.000 0.000 0.290 30 I C -0.934 175.217 176.117 0.057 0.000 1.056 30 I CA -0.646 60.634 61.300 -0.034 0.000 1.057 30 I CB 2.184 39.989 38.000 -0.325 0.000 1.240 30 I HN 0.665 nan 8.210 nan 0.000 0.423 31 N N 4.815 123.611 118.700 0.159 0.000 2.527 31 N HA 0.165 4.905 4.740 0.000 0.000 0.236 31 N C -1.335 174.258 175.510 0.137 0.000 0.999 31 N CA -0.165 52.992 53.050 0.179 0.000 0.935 31 N CB 0.667 39.323 38.487 0.282 0.000 1.132 31 N HN 0.429 nan 8.380 nan 0.000 0.511 32 D N 2.211 122.659 120.400 0.081 0.000 2.453 32 D HA 0.126 4.766 4.640 0.000 0.000 0.238 32 D C 0.788 177.148 176.300 0.099 0.000 1.088 32 D CA -0.330 53.738 54.000 0.113 0.000 0.854 32 D CB 1.100 41.942 40.800 0.071 0.000 1.076 32 D HN 0.602 nan 8.370 nan 0.000 0.533 33 T N 0.382 115.003 114.554 0.113 0.000 3.025 33 T HA 0.074 4.424 4.350 0.000 0.000 0.270 33 T C 1.155 175.902 174.700 0.079 0.000 1.126 33 T CA 0.290 62.442 62.100 0.087 0.000 1.105 33 T CB 0.007 68.929 68.868 0.089 0.000 0.884 33 T HN 0.310 nan 8.240 nan 0.000 0.522 37 V N 0.446 120.386 119.914 0.043 0.000 2.307 37 V HA -0.092 4.028 4.120 0.000 0.000 0.245 37 V C 2.861 178.997 176.094 0.070 0.000 1.045 37 V CA 2.422 64.747 62.300 0.041 0.000 1.024 37 V CB -0.544 31.297 31.823 0.030 0.000 0.651 37 V HN 0.730 nan 8.190 nan 0.000 0.449 38 K N -0.406 120.038 120.400 0.073 0.000 2.057 38 K HA -0.228 4.092 4.320 0.000 0.000 0.207 38 K C 2.309 178.996 176.600 0.144 0.000 1.049 38 K CA 1.586 57.929 56.287 0.093 0.000 0.931 38 K CB -0.184 32.353 32.500 0.061 0.000 0.714 38 K HN 0.458 nan 8.250 nan 0.000 0.440 39 Q N 0.408 120.291 119.800 0.137 0.000 2.050 39 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 39 Q C 2.075 178.227 176.000 0.253 0.000 0.980 39 Q CA 1.574 57.490 55.803 0.188 0.000 0.840 39 Q CB -0.104 28.725 28.738 0.151 0.000 0.898 39 Q HN 0.342 nan 8.270 nan 0.000 0.424 40 A N -0.008 122.948 122.820 0.226 0.000 1.908 40 A HA -0.215 4.105 4.320 0.000 0.000 0.218 40 A C 2.172 179.946 177.584 0.316 0.000 1.181 40 A CA 1.951 54.172 52.037 0.306 0.000 0.627 40 A CB -0.969 18.066 19.000 0.060 0.000 0.818 40 A HN 0.451 nan 8.150 nan 0.000 0.445 41 S N -1.587 114.239 115.700 0.210 0.000 2.355 41 S HA -0.225 4.245 4.470 0.000 0.000 0.222 41 S C 2.014 176.736 174.600 0.204 0.000 1.031 41 S CA 1.793 60.104 58.200 0.185 0.000 0.993 41 S CB -0.505 62.778 63.200 0.139 0.000 0.859 41 S HN 0.789 nan 8.310 nan 0.000 0.453 42 H N 1.095 120.262 119.070 0.161 0.000 2.293 42 H HA 0.111 4.667 4.556 0.000 0.000 0.300 42 H C 1.880 177.337 175.328 0.215 0.000 1.082 42 H CA 2.146 58.319 56.048 0.208 0.000 1.308 42 H CB -0.429 29.457 29.762 0.207 0.000 1.375 42 H HN 0.349 nan 8.280 nan 0.000 0.495 43 L N -0.123 121.215 121.223 0.192 0.000 2.362 43 L HA -0.086 4.254 4.340 0.000 0.000 0.219 43 L C 2.155 179.043 176.870 0.031 0.000 1.134 43 L CA 0.420 55.319 54.840 0.098 0.000 0.807 43 L CB -0.235 41.911 42.059 0.145 0.000 0.927 43 L HN 0.324 nan 8.230 nan 0.000 0.447 44 L N 0.124 121.408 121.223 0.101 0.000 2.131 44 L HA -0.105 4.235 4.340 0.000 0.000 0.206 44 L C 2.402 179.288 176.870 0.027 0.000 1.087 44 L CA 1.681 56.570 54.840 0.080 0.000 0.767 44 L CB -0.397 41.842 42.059 0.299 0.000 0.917 44 L HN -0.003 nan 8.230 nan 0.000 0.441 45 K N -0.641 119.723 120.400 -0.061 0.000 2.031 45 K HA -0.068 4.252 4.320 0.000 0.000 0.205 45 K C -0.337 175.970 176.600 -0.489 0.000 1.049 45 K CA 1.221 57.334 56.287 -0.290 0.000 0.939 45 K CB -0.295 31.857 32.500 -0.580 0.000 0.717 45 K HN 0.299 nan 8.250 nan 0.000 0.438 46 Y N 0.991 121.217 120.300 -0.123 0.000 2.331 46 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 46 Y C -0.699 175.141 175.900 -0.100 0.000 0.976 46 Y CA -1.475 56.541 58.100 -0.140 0.000 1.137 46 Y CB 1.366 39.661 38.460 -0.276 0.000 1.172 46 Y HN -0.000 nan 8.280 nan 0.000 0.478 47 D N 1.165 121.608 120.400 0.072 0.000 2.788 47 D HA 0.194 4.834 4.640 0.000 0.000 0.247 47 D C 0.037 176.355 176.300 0.030 0.000 1.236 47 D CA -0.190 53.825 54.000 0.024 0.000 0.898 47 D CB 1.983 42.767 40.800 -0.028 0.000 1.401 47 D HN 0.505 nan 8.370 nan 0.000 0.549 48 S N 2.574 118.294 115.700 0.033 0.000 2.469 48 S HA -0.045 4.425 4.470 0.000 0.000 0.238 48 S C 1.781 176.386 174.600 0.008 0.000 0.998 48 S CA 0.702 58.919 58.200 0.029 0.000 0.957 48 S CB 0.264 63.489 63.200 0.042 0.000 0.764 48 S HN 0.588 nan 8.310 nan 0.000 0.514 49 I N -0.252 120.315 120.570 -0.005 0.000 3.194 49 I HA 0.116 4.286 4.170 0.000 0.000 0.271 49 I C 1.576 177.656 176.117 -0.062 0.000 1.150 49 I CA 0.513 61.796 61.300 -0.029 0.000 1.440 49 I CB -0.049 37.940 38.000 -0.020 0.000 1.276 49 I HN 0.140 nan 8.210 nan 0.000 0.457 50 L N 0.778 121.961 121.223 -0.066 0.000 2.418 50 L HA 0.220 4.560 4.340 0.000 0.000 0.218 50 L C 1.078 177.891 176.870 -0.095 0.000 1.125 50 L CA 0.415 55.184 54.840 -0.119 0.000 0.835 50 L CB -0.583 41.405 42.059 -0.119 0.000 0.953 50 L HN 0.472 nan 8.230 nan 0.000 0.454 51 G N -0.364 108.411 108.800 -0.043 0.000 2.757 51 G HA2 -0.225 3.735 3.960 0.000 0.000 0.638 51 G HA3 -0.225 3.735 3.960 0.000 0.000 0.638 51 G C -0.220 174.692 174.900 0.019 0.000 1.344 51 G CA -0.577 44.517 45.100 -0.010 0.000 0.855 51 G HN -0.027 nan 8.290 nan 0.000 0.537 52 T N 1.514 116.100 114.554 0.054 0.000 2.853 52 T HA 0.359 4.709 4.350 0.000 0.000 0.298 52 T C 0.423 175.169 174.700 0.076 0.000 0.978 52 T CA 0.113 62.246 62.100 0.054 0.000 1.152 52 T CB 0.501 69.423 68.868 0.090 0.000 0.914 52 T HN 0.751 nan 8.240 nan 0.000 0.539 53 F N 3.965 123.824 119.950 -0.151 0.000 2.590 53 F HA 0.068 4.595 4.527 0.000 0.000 0.389 53 F C 0.749 176.473 175.800 -0.126 0.000 1.049 53 F CA -1.715 56.203 58.000 -0.137 0.000 1.199 53 F CB -0.156 38.743 39.000 -0.168 0.000 1.058 53 F HN 0.507 nan 8.300 nan 0.000 0.556 54 D N 5.081 125.540 120.400 0.099 0.000 2.608 54 D HA 0.473 5.113 4.640 0.000 0.000 0.224 54 D C -0.820 175.264 176.300 -0.360 0.000 1.123 54 D CA 0.275 54.213 54.000 -0.102 0.000 1.030 54 D CB -0.478 40.322 40.800 -0.000 0.000 1.093 54 D HN 0.674 nan 8.370 nan 0.000 0.497 55 A N 2.157 124.631 122.820 -0.577 0.000 2.597 55 A HA 0.351 4.671 4.320 0.000 0.000 0.292 55 A C -1.187 176.126 177.584 -0.452 0.000 1.057 55 A CA -0.933 50.714 52.037 -0.649 0.000 0.674 55 A CB 1.173 19.372 19.000 -1.334 0.000 1.278 55 A HN 0.201 nan 8.150 nan 0.000 0.416 56 D N 1.487 121.714 120.400 -0.288 0.000 2.352 56 D HA 0.426 5.066 4.640 0.000 0.000 0.245 56 D C -0.764 175.434 176.300 -0.170 0.000 1.224 56 D CA 0.565 54.459 54.000 -0.178 0.000 0.879 56 D CB 0.728 41.466 40.800 -0.103 0.000 1.057 56 D HN 0.243 nan 8.370 nan 0.000 0.491 57 V N 5.175 124.999 119.914 -0.150 0.000 2.495 57 V HA 0.506 4.626 4.120 0.000 0.000 0.298 57 V C 0.162 176.242 176.094 -0.024 0.000 1.031 57 V CA -0.610 61.642 62.300 -0.079 0.000 0.871 57 V CB 1.724 33.514 31.823 -0.054 0.000 0.988 57 V HN 0.563 nan 8.190 nan 0.000 0.432 58 K N 1.357 121.762 120.400 0.008 0.000 2.607 58 K HA 0.602 4.922 4.320 0.000 0.000 0.287 58 K C -0.213 176.410 176.600 0.038 0.000 0.996 58 K CA -0.796 55.509 56.287 0.030 0.000 0.876 58 K CB 1.645 34.157 32.500 0.020 0.000 1.496 58 K HN 0.571 nan 8.250 nan 0.000 0.415 59 T N -1.122 113.460 114.554 0.047 0.000 3.092 59 T HA 0.323 4.673 4.350 0.000 0.000 0.374 59 T C 1.355 176.072 174.700 0.029 0.000 1.190 59 T CA 0.085 62.209 62.100 0.041 0.000 1.021 59 T CB -0.646 68.250 68.868 0.046 0.000 1.556 59 T HN 0.871 nan 8.240 nan 0.000 0.540 60 G N 1.536 110.346 108.800 0.017 0.000 2.966 60 G HA2 -0.288 3.673 3.960 0.000 0.000 1.018 60 G HA3 -0.288 3.673 3.960 0.000 0.000 1.018 60 G C 0.318 175.228 174.900 0.017 0.000 1.124 60 G CA 1.149 46.258 45.100 0.015 0.000 0.804 60 G HN 1.109 nan 8.290 nan 0.000 0.962 61 D N -2.564 117.845 120.400 0.015 0.000 2.431 61 D HA 0.275 4.915 4.640 0.000 0.000 0.213 61 D C 1.043 177.352 176.300 0.015 0.000 1.130 61 D CA 0.733 54.743 54.000 0.016 0.000 0.834 61 D CB 0.325 41.134 40.800 0.014 0.000 0.985 61 D HN 0.565 nan 8.370 nan 0.000 0.504 62 S N -1.064 114.644 115.700 0.014 0.000 2.949 62 S HA 0.725 5.195 4.470 0.000 0.000 0.246 62 S C -0.108 174.499 174.600 0.012 0.000 0.899 62 S CA -0.284 57.924 58.200 0.013 0.000 1.091 62 S CB 0.173 63.381 63.200 0.014 0.000 1.199 62 S HN 0.504 nan 8.310 nan 0.000 0.507 63 A N 1.213 124.039 122.820 0.010 0.000 2.567 63 A HA 0.803 5.123 4.320 0.000 0.000 0.291 63 A C -1.344 176.245 177.584 0.008 0.000 1.048 63 A CA -0.860 51.180 52.037 0.005 0.000 0.661 63 A CB 0.441 19.448 19.000 0.010 0.000 1.288 63 A HN 1.150 nan 8.150 nan 0.000 0.424 64 I N -1.717 118.856 120.570 0.005 0.000 3.174 64 I HA 0.925 5.095 4.170 0.000 0.000 0.313 64 I C -0.310 175.820 176.117 0.020 0.000 1.155 64 I CA -0.720 60.590 61.300 0.017 0.000 0.977 64 I CB 2.438 40.450 38.000 0.021 0.000 1.248 64 I HN 0.931 nan 8.210 nan 0.000 0.453 65 S N 1.910 117.624 115.700 0.024 0.000 2.548 65 S HA 0.830 5.300 4.470 0.000 0.000 0.286 65 S C -1.008 173.602 174.600 0.016 0.000 1.098 65 S CA -0.651 57.562 58.200 0.021 0.000 0.930 65 S CB 1.965 65.172 63.200 0.011 0.000 1.070 65 S HN 0.601 nan 8.310 nan 0.000 0.480 66 V N 2.438 122.365 119.914 0.022 0.000 2.380 66 V HA 0.405 4.525 4.120 0.000 0.000 0.286 66 V C -0.790 175.302 176.094 -0.002 0.000 1.015 66 V CA -0.600 61.692 62.300 -0.012 0.000 0.834 66 V CB 0.779 32.636 31.823 0.056 0.000 1.009 66 V HN 1.081 nan 8.190 nan 0.000 0.428 67 D N 4.419 124.787 120.400 -0.053 0.000 2.708 67 D HA -0.201 4.439 4.640 0.000 0.000 0.236 67 D C 1.372 177.674 176.300 0.004 0.000 1.146 67 D CA 1.924 55.912 54.000 -0.021 0.000 0.662 67 D CB -1.044 39.776 40.800 0.034 0.000 1.059 67 D HN 1.373 nan 8.370 nan 0.000 0.428 68 G N -0.601 108.198 108.800 -0.001 0.000 2.268 68 G HA2 -0.383 3.577 3.960 0.000 0.000 0.240 68 G HA3 -0.383 3.577 3.960 0.000 0.000 0.240 68 G C 0.436 175.344 174.900 0.013 0.000 1.010 68 G CA 0.607 45.709 45.100 0.004 0.000 0.618 68 G HN 0.565 nan 8.290 nan 0.000 0.516 69 K N 1.880 122.296 120.400 0.026 0.000 2.338 69 K HA 0.540 4.860 4.320 0.000 0.000 0.290 69 K C 0.374 176.993 176.600 0.032 0.000 1.069 69 K CA -0.278 56.028 56.287 0.033 0.000 0.941 69 K CB 0.725 33.258 32.500 0.055 0.000 1.023 69 K HN 0.256 nan 8.250 nan 0.000 0.477 70 V N 6.772 126.699 119.914 0.021 0.000 2.530 70 V HA 0.315 4.435 4.120 0.000 0.000 0.282 70 V C 0.391 176.496 176.094 0.019 0.000 1.048 70 V CA -0.384 61.928 62.300 0.019 0.000 0.997 70 V CB 0.537 32.368 31.823 0.014 0.000 0.987 70 V HN 0.658 nan 8.190 nan 0.000 0.477 71 I N 4.175 124.755 120.570 0.017 0.000 2.447 71 I HA 0.389 4.559 4.170 0.000 0.000 0.287 71 I C -0.078 176.038 176.117 -0.001 0.000 1.023 71 I CA -0.984 60.321 61.300 0.009 0.000 1.083 71 I CB 1.927 39.931 38.000 0.007 0.000 1.245 71 I HN 0.501 nan 8.210 nan 0.000 0.434 72 K N 5.294 125.700 120.400 0.010 0.000 2.382 72 K HA 0.376 4.696 4.320 0.000 0.000 0.275 72 K C -1.166 175.439 176.600 0.008 0.000 1.009 72 K CA 0.073 56.372 56.287 0.019 0.000 0.970 72 K CB 0.829 33.356 32.500 0.044 0.000 0.934 72 K HN 0.391 nan 8.250 nan 0.000 0.479 73 V N 5.711 125.628 119.914 0.005 0.000 2.531 73 V HA 0.479 4.599 4.120 0.000 0.000 0.301 73 V C -0.595 175.511 176.094 0.020 0.000 1.034 73 V CA -0.771 61.523 62.300 -0.009 0.000 0.865 73 V CB 1.349 33.149 31.823 -0.039 0.000 0.995 73 V HN 0.709 nan 8.190 nan 0.000 0.424 74 V N 1.815 121.754 119.914 0.040 0.000 3.113 74 V HA 0.928 5.048 4.120 0.000 0.000 0.316 74 V C -0.287 175.824 176.094 0.028 0.000 1.125 74 V CA -0.666 61.652 62.300 0.030 0.000 1.026 74 V CB 2.466 34.302 31.823 0.023 0.000 1.080 74 V HN 0.746 nan 8.190 nan 0.000 0.444 75 S N 1.753 117.459 115.700 0.010 0.000 2.721 75 S HA 0.610 5.080 4.470 0.000 0.000 0.264 75 S C -1.341 173.260 174.600 0.002 0.000 1.161 75 S CA -0.395 57.818 58.200 0.022 0.000 1.113 75 S CB 0.533 63.749 63.200 0.028 0.000 1.079 75 S HN 0.990 nan 8.310 nan 0.000 0.479 76 D N 1.656 122.058 120.400 0.002 0.000 2.931 76 D HA 0.167 4.807 4.640 0.000 0.000 0.215 76 D C 0.630 176.942 176.300 0.019 0.000 1.297 76 D CA -0.537 53.452 54.000 -0.017 0.000 0.892 76 D CB 1.310 42.060 40.800 -0.084 0.000 1.642 76 D HN 0.505 nan 8.370 nan 0.000 0.560 77 R N 2.090 122.616 120.500 0.043 0.000 2.276 77 R HA 0.072 4.412 4.340 0.000 0.000 0.203 77 R C 0.460 176.826 176.300 0.110 0.000 1.017 77 R CA 0.071 56.234 56.100 0.105 0.000 1.010 77 R CB 0.061 30.416 30.300 0.092 0.000 0.900 77 R HN -0.011 nan 8.270 nan 0.000 0.469 78 N N 1.627 120.327 118.700 0.001 0.000 2.527 78 N HA 0.179 4.919 4.740 0.000 0.000 0.236 78 N C -2.067 173.316 175.510 -0.213 0.000 0.999 78 N CA -2.660 50.345 53.050 -0.074 0.000 0.935 78 N CB 1.747 40.194 38.487 -0.066 0.000 1.132 78 N HN -0.155 nan 8.380 nan 0.000 0.511 79 P HA -0.176 nan 4.420 nan 0.000 0.217 79 P C 1.464 178.503 177.300 -0.435 0.000 1.148 79 P CA 0.637 63.406 63.100 -0.551 0.000 0.828 79 P CB 0.470 31.505 31.700 -1.107 0.000 0.783 80 V N -0.207 119.510 119.914 -0.329 0.000 2.594 80 V HA -0.208 3.913 4.120 0.000 0.000 0.253 80 V C 1.311 177.278 176.094 -0.212 0.000 1.069 80 V CA 1.978 64.141 62.300 -0.227 0.000 1.082 80 V CB -1.114 30.615 31.823 -0.155 0.000 0.680 80 V HN 0.178 nan 8.190 nan 0.000 0.469 81 N N -0.530 118.033 118.700 -0.228 0.000 2.322 81 N HA 0.216 4.957 4.740 0.000 0.000 0.194 81 N C 0.032 175.366 175.510 -0.295 0.000 1.126 81 N CA -0.291 52.636 53.050 -0.205 0.000 0.845 81 N CB 0.196 38.595 38.487 -0.148 0.000 0.976 81 N HN 0.395 nan 8.380 nan 0.000 0.475 82 L N 2.103 123.035 121.223 -0.485 0.000 2.417 82 L HA 0.197 4.537 4.340 0.000 0.000 0.268 82 L C -1.446 175.044 176.870 -0.634 0.000 1.158 82 L CA -1.443 52.909 54.840 -0.814 0.000 0.819 82 L CB 0.458 41.535 42.059 -1.637 0.000 1.112 82 L HN -0.098 nan 8.230 nan 0.000 0.458 83 P HA -0.040 nan 4.420 nan 0.000 0.254 83 P C 0.686 178.127 177.300 0.235 0.000 1.631 83 P CA 0.180 63.237 63.100 -0.072 0.000 0.861 83 P CB -0.163 31.531 31.700 -0.010 0.000 1.663 84 W N 0.583 121.899 121.300 0.026 0.000 2.354 84 W HA -0.112 4.548 4.660 0.000 0.000 0.315 84 W C 2.492 179.027 176.519 0.026 0.000 1.206 84 W CA 0.626 57.988 57.345 0.028 0.000 1.290 84 W CB -1.072 28.416 29.460 0.046 0.000 1.152 84 W HN 0.128 nan 8.180 nan 0.000 0.489 85 G N 0.522 109.489 108.800 0.279 0.000 2.421 85 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 85 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 85 G C 1.016 175.991 174.900 0.125 0.000 1.171 85 G CA 1.497 46.696 45.100 0.165 0.000 0.775 85 G HN 0.111 nan 8.290 nan 0.000 0.543 86 D N 0.603 121.070 120.400 0.113 0.000 2.123 86 D HA -0.084 4.556 4.640 0.000 0.000 0.196 86 D C 2.494 178.848 176.300 0.089 0.000 0.992 86 D CA 0.934 54.983 54.000 0.083 0.000 0.833 86 D CB -0.242 40.596 40.800 0.064 0.000 0.954 86 D HN 0.339 nan 8.370 nan 0.000 0.455 87 M N -0.859 118.818 119.600 0.129 0.000 2.558 87 M HA 0.125 4.605 4.480 0.000 0.000 0.255 87 M C 1.007 177.347 176.300 0.068 0.000 1.113 87 M CA 0.651 56.014 55.300 0.106 0.000 1.097 87 M CB 0.506 33.197 32.600 0.152 0.000 1.426 87 M HN 0.076 nan 8.290 nan 0.000 0.488 88 G N 1.959 110.806 108.800 0.079 0.000 2.182 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 88 G C -0.103 174.798 174.900 0.002 0.000 1.042 88 G CA -0.527 44.600 45.100 0.046 0.000 0.775 88 G HN 0.334 nan 8.290 nan 0.000 0.501 89 I N 1.048 121.615 120.570 -0.005 0.000 2.598 89 I HA 0.095 4.265 4.170 0.000 0.000 0.284 89 I C 1.085 177.139 176.117 -0.105 0.000 1.140 89 I CA -0.048 61.173 61.300 -0.133 0.000 1.420 89 I CB 0.625 38.426 38.000 -0.332 0.000 1.387 89 I HN 0.124 nan 8.210 nan 0.000 0.553 90 D N 4.766 125.069 120.400 -0.162 0.000 2.162 90 D HA 0.038 4.678 4.640 0.000 0.000 0.205 90 D C 0.433 176.713 176.300 -0.033 0.000 0.964 90 D CA 1.094 55.009 54.000 -0.142 0.000 0.847 90 D CB 0.500 40.974 40.800 -0.542 0.000 0.988 90 D HN 0.282 nan 8.370 nan 0.000 0.480 91 L N 0.753 121.886 121.223 -0.151 0.000 2.436 91 L HA 0.365 4.705 4.340 0.000 0.000 0.268 91 L C -1.348 175.364 176.870 -0.263 0.000 0.974 91 L CA -0.720 54.054 54.840 -0.111 0.000 0.826 91 L CB 2.413 44.438 42.059 -0.055 0.000 1.291 91 L HN -0.343 nan 8.230 nan 0.000 0.406 92 V N 5.888 125.630 119.914 -0.288 0.000 2.398 92 V HA 0.461 4.581 4.120 0.000 0.000 0.286 92 V C -0.096 175.816 176.094 -0.304 0.000 1.026 92 V CA -0.577 61.462 62.300 -0.435 0.000 0.868 92 V CB 1.660 33.118 31.823 -0.607 0.000 0.982 92 V HN 0.490 nan 8.190 nan 0.000 0.443 93 I N 4.199 124.579 120.570 -0.316 0.000 2.291 93 I HA 0.309 4.479 4.170 0.000 0.000 0.290 93 I C 0.499 176.512 176.117 -0.173 0.000 1.050 93 I CA -0.376 60.745 61.300 -0.298 0.000 1.245 93 I CB 0.962 38.636 38.000 -0.544 0.000 1.405 93 I HN 0.569 nan 8.210 nan 0.000 0.478 94 E N 5.361 125.515 120.200 -0.077 0.000 1.893 94 E HA 0.304 4.655 4.350 0.000 0.000 0.269 94 E C 0.871 177.516 176.600 0.075 0.000 1.129 94 E CA -0.104 56.334 56.400 0.063 0.000 0.904 94 E CB 0.964 30.756 29.700 0.153 0.000 1.077 94 E HN 0.735 nan 8.360 nan 0.000 0.407 95 G N 2.141 110.989 108.800 0.081 0.000 3.805 95 G HA2 -0.051 3.909 3.960 0.000 0.000 0.290 95 G HA3 -0.051 3.909 3.960 0.000 0.000 0.290 95 G C 1.146 176.104 174.900 0.096 0.000 1.077 95 G CA 0.289 45.431 45.100 0.070 0.000 0.852 95 G HN 0.478 nan 8.290 nan 0.000 0.531 96 T N -3.538 111.099 114.554 0.138 0.000 2.978 96 T HA 0.287 4.637 4.350 0.000 0.000 0.262 96 T C 2.081 176.795 174.700 0.023 0.000 1.063 96 T CA 1.259 63.426 62.100 0.110 0.000 1.140 96 T CB -0.028 68.947 68.868 0.178 0.000 0.886 96 T HN 1.213 nan 8.240 nan 0.000 0.470 97 G N 0.030 108.841 108.800 0.019 0.000 2.159 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 97 G C 0.730 175.572 174.900 -0.097 0.000 0.977 97 G CA 0.281 45.366 45.100 -0.025 0.000 0.652 97 G HN 0.669 nan 8.290 nan 0.000 0.531 98 V N -1.003 118.790 119.914 -0.202 0.000 3.572 98 V HA 0.393 4.513 4.120 0.000 0.000 0.260 98 V C 0.535 176.299 176.094 -0.549 0.000 1.324 98 V CA 0.716 62.751 62.300 -0.443 0.000 1.068 98 V CB 0.084 31.488 31.823 -0.697 0.000 0.837 98 V HN 0.234 nan 8.190 nan 0.000 0.450 99 F N 0.835 120.818 119.950 0.054 0.000 2.434 99 F HA 0.384 4.911 4.527 0.000 0.000 0.316 99 F C 0.933 176.776 175.800 0.071 0.000 1.222 99 F CA -0.544 57.491 58.000 0.058 0.000 1.207 99 F CB 0.767 39.813 39.000 0.077 0.000 1.466 99 F HN -0.020 nan 8.300 nan 0.000 0.545 100 V N -2.870 117.129 119.914 0.141 0.000 3.621 100 V HA 0.194 4.314 4.120 0.000 0.000 0.285 100 V C 0.363 176.513 176.094 0.095 0.000 1.346 100 V CA -0.012 62.352 62.300 0.108 0.000 1.104 100 V CB -0.560 31.296 31.823 0.055 0.000 0.913 100 V HN 0.337 nan 8.190 nan 0.000 0.432 101 D N -0.400 120.063 120.400 0.105 0.000 2.384 101 D HA 0.284 4.924 4.640 0.000 0.000 0.250 101 D C 1.051 177.407 176.300 0.093 0.000 1.029 101 D CA -0.940 53.109 54.000 0.081 0.000 0.990 101 D CB 1.797 42.634 40.800 0.062 0.000 1.175 101 D HN -0.104 nan 8.370 nan 0.000 0.532 102 R N -0.491 120.049 120.500 0.067 0.000 2.091 102 R HA -0.118 4.222 4.340 0.000 0.000 0.238 102 R C 1.078 177.415 176.300 0.061 0.000 1.136 102 R CA 1.591 57.728 56.100 0.062 0.000 0.959 102 R CB -0.049 30.276 30.300 0.042 0.000 0.856 102 R HN 0.517 nan 8.270 nan 0.000 0.437 103 D N -1.109 119.326 120.400 0.058 0.000 2.178 103 D HA -0.089 4.551 4.640 0.000 0.000 0.202 103 D C 1.637 177.975 176.300 0.063 0.000 0.974 103 D CA 1.415 55.445 54.000 0.050 0.000 0.841 103 D CB -0.178 40.650 40.800 0.046 0.000 0.953 103 D HN 0.421 nan 8.370 nan 0.000 0.478 104 G N 0.956 109.831 108.800 0.125 0.000 2.456 104 G HA2 -0.066 3.894 3.960 0.000 0.000 0.213 104 G HA3 -0.066 3.894 3.960 0.000 0.000 0.213 104 G C 1.731 176.677 174.900 0.076 0.000 1.215 104 G CA 1.017 46.250 45.100 0.222 0.000 0.805 104 G HN 0.332 nan 8.290 nan 0.000 0.537 105 A N 0.883 123.802 122.820 0.164 0.000 1.978 105 A HA 0.112 4.432 4.320 0.000 0.000 0.220 105 A C 2.637 180.286 177.584 0.108 0.000 1.170 105 A CA 2.096 54.244 52.037 0.185 0.000 0.636 105 A CB -1.046 18.075 19.000 0.202 0.000 0.810 105 A HN 0.591 nan 8.150 nan 0.000 0.448 106 G N -0.119 108.716 108.800 0.059 0.000 2.450 106 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 106 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 106 G C 1.577 176.473 174.900 -0.007 0.000 1.130 106 G CA 1.100 46.223 45.100 0.039 0.000 0.760 106 G HN 0.628 nan 8.290 nan 0.000 0.557 107 K N -0.340 119.991 120.400 -0.116 0.000 2.160 107 K HA -0.132 4.188 4.320 0.000 0.000 0.206 107 K C 2.162 178.653 176.600 -0.180 0.000 1.047 107 K CA 1.182 57.338 56.287 -0.218 0.000 0.930 107 K CB -0.235 32.008 32.500 -0.428 0.000 0.720 107 K HN 0.357 nan 8.250 nan 0.000 0.450 108 H N 0.678 119.745 119.070 -0.005 0.000 2.389 108 H HA -0.025 4.531 4.556 0.000 0.000 0.299 108 H C 2.155 177.597 175.328 0.190 0.000 1.081 108 H CA 1.037 57.184 56.048 0.165 0.000 1.345 108 H CB -0.088 29.814 29.762 0.232 0.000 1.393 108 H HN 0.147 nan 8.280 nan 0.000 0.520 109 L N 0.355 121.709 121.223 0.218 0.000 2.093 109 L HA -0.177 4.163 4.340 0.000 0.000 0.208 109 L C 2.731 179.667 176.870 0.109 0.000 1.085 109 L CA 1.106 56.038 54.840 0.152 0.000 0.755 109 L CB -0.447 41.671 42.059 0.099 0.000 0.904 109 L HN 0.239 nan 8.230 nan 0.000 0.435 110 Q N 0.401 120.238 119.800 0.061 0.000 2.124 110 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 110 Q C 2.136 178.154 176.000 0.029 0.000 0.977 110 Q CA 1.553 57.371 55.803 0.025 0.000 0.850 110 Q CB -0.032 28.695 28.738 -0.017 0.000 0.901 110 Q HN 0.520 nan 8.270 nan 0.000 0.429 111 A N -0.639 122.204 122.820 0.039 0.000 2.209 111 A HA 0.167 4.487 4.320 0.000 0.000 0.212 111 A C 1.472 179.133 177.584 0.129 0.000 1.158 111 A CA 1.114 53.160 52.037 0.015 0.000 0.742 111 A CB -0.352 18.579 19.000 -0.115 0.000 0.790 111 A HN 0.644 nan 8.150 nan 0.000 0.472 112 G N -2.554 106.350 108.800 0.174 0.000 2.211 112 G HA2 0.160 4.120 3.960 0.000 0.000 0.201 112 G HA3 0.160 4.120 3.960 0.000 0.000 0.201 112 G C 0.443 175.479 174.900 0.227 0.000 0.997 112 G CA 0.099 45.310 45.100 0.185 0.000 0.652 112 G HN 1.507 nan 8.290 nan 0.000 0.500 113 A N 0.248 123.251 122.820 0.305 0.000 2.445 113 A HA 0.649 4.969 4.320 0.000 0.000 0.242 113 A C 1.218 178.892 177.584 0.150 0.000 1.075 113 A CA 1.096 53.243 52.037 0.183 0.000 0.777 113 A CB 0.317 19.393 19.000 0.125 0.000 1.013 113 A HN 0.373 nan 8.150 nan 0.000 0.493 114 K N 0.058 120.547 120.400 0.148 0.000 2.361 114 K HA 0.101 4.421 4.320 0.000 0.000 0.196 114 K C 0.466 177.168 176.600 0.170 0.000 1.039 114 K CA 0.836 57.241 56.287 0.197 0.000 1.001 114 K CB 0.209 32.928 32.500 0.365 0.000 0.795 114 K HN 0.641 nan 8.250 nan 0.000 0.495 115 K N 0.327 120.822 120.400 0.158 0.000 2.597 115 K HA 0.280 4.600 4.320 0.000 0.000 0.282 115 K C -1.956 174.687 176.600 0.071 0.000 0.975 115 K CA -0.573 55.791 56.287 0.128 0.000 0.867 115 K CB 2.213 34.842 32.500 0.215 0.000 1.465 115 K HN -0.234 nan 8.250 nan 0.000 0.417 116 V N 3.220 123.176 119.914 0.070 0.000 2.709 116 V HA 0.511 4.631 4.120 0.000 0.000 0.308 116 V C -0.853 175.270 176.094 0.047 0.000 1.062 116 V CA -0.937 61.382 62.300 0.032 0.000 0.901 116 V CB 1.704 33.579 31.823 0.086 0.000 1.003 116 V HN 0.694 nan 8.190 nan 0.000 0.425 117 L N 5.687 126.910 121.223 0.001 0.000 2.342 117 L HA 0.635 4.975 4.340 0.000 0.000 0.276 117 L C -0.785 176.096 176.870 0.017 0.000 0.997 117 L CA -0.413 54.435 54.840 0.013 0.000 0.838 117 L CB 1.002 43.041 42.059 -0.035 0.000 1.224 117 L HN 0.590 nan 8.230 nan 0.000 0.416 118 I N 3.886 124.496 120.570 0.066 0.000 2.416 118 I HA 0.090 4.260 4.170 0.000 0.000 0.288 118 I C 1.083 177.262 176.117 0.103 0.000 1.051 118 I CA -0.190 61.161 61.300 0.085 0.000 1.375 118 I CB 1.517 39.578 38.000 0.102 0.000 1.407 118 I HN 0.619 nan 8.210 nan 0.000 0.516 119 T N 3.227 117.843 114.554 0.104 0.000 3.820 119 T HA 0.625 4.975 4.350 0.000 0.000 0.224 119 T C 0.040 174.828 174.700 0.146 0.000 0.869 119 T CA -0.343 61.871 62.100 0.191 0.000 0.932 119 T CB -0.442 68.513 68.868 0.147 0.000 1.259 119 T HN 0.766 nan 8.240 nan 0.000 0.676 120 A N 0.944 123.853 122.820 0.149 0.000 2.490 120 A HA 0.715 5.035 4.320 0.000 0.000 0.292 120 A C -3.014 174.624 177.584 0.089 0.000 1.047 120 A CA -1.492 50.594 52.037 0.082 0.000 0.632 120 A CB 0.136 19.150 19.000 0.024 0.000 1.323 120 A HN 0.242 nan 8.150 nan 0.000 0.448 121 P HA 0.274 nan 4.420 nan 0.000 0.321 121 P C -0.625 176.699 177.300 0.039 0.000 1.338 121 P CA 0.129 63.256 63.100 0.045 0.000 0.764 121 P CB 0.316 32.033 31.700 0.028 0.000 1.641 122 K N -0.727 119.691 120.400 0.030 0.000 2.601 122 K HA 0.526 4.846 4.320 0.000 0.000 0.249 122 K C -0.299 176.312 176.600 0.019 0.000 0.966 122 K CA -0.113 56.187 56.287 0.021 0.000 0.827 122 K CB 0.500 33.014 32.500 0.023 0.000 1.178 122 K HN 0.721 nan 8.250 nan 0.000 0.437 123 G N 3.014 111.820 108.800 0.010 0.000 2.445 123 G HA2 -0.235 3.725 3.960 0.000 0.000 0.212 123 G HA3 -0.235 3.725 3.960 0.000 0.000 0.212 123 G C -1.097 173.803 174.900 0.001 0.000 1.217 123 G CA -0.168 44.936 45.100 0.007 0.000 1.002 123 G HN 0.659 nan 8.290 nan 0.000 0.574 124 D N 1.169 121.570 120.400 0.002 0.000 2.713 124 D HA 0.489 5.129 4.640 0.000 0.000 0.229 124 D C 0.373 176.672 176.300 -0.003 0.000 1.136 124 D CA -0.052 53.945 54.000 -0.005 0.000 1.010 124 D CB -0.712 40.085 40.800 -0.004 0.000 1.084 124 D HN 0.518 nan 8.370 nan 0.000 0.495 125 I N 2.554 123.119 120.570 -0.008 0.000 2.389 125 I HA 0.303 4.473 4.170 0.000 0.000 0.288 125 I C -2.035 174.055 176.117 -0.045 0.000 0.999 125 I CA -2.461 58.838 61.300 -0.001 0.000 1.129 125 I CB 1.979 39.992 38.000 0.021 0.000 1.288 125 I HN 0.035 nan 8.210 nan 0.000 0.444 126 P HA 0.016 nan 4.420 nan 0.000 0.262 126 P C -0.395 176.691 177.300 -0.357 0.000 1.199 126 P CA 0.103 63.076 63.100 -0.212 0.000 0.763 126 P CB 0.291 31.958 31.700 -0.056 0.000 0.790 127 T N 1.438 115.693 114.554 -0.498 0.000 2.823 127 T HA 0.628 4.978 4.350 0.000 0.000 0.279 127 T C -1.045 173.300 174.700 -0.591 0.000 0.998 127 T CA -0.615 61.264 62.100 -0.368 0.000 0.994 127 T CB 0.582 69.357 68.868 -0.156 0.000 0.960 127 T HN 0.115 nan 8.240 nan 0.000 0.448 128 Y N 1.124 121.444 120.300 0.033 0.000 2.442 128 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 128 Y C -0.516 175.378 175.900 -0.011 0.000 0.976 128 Y CA -1.291 56.821 58.100 0.019 0.000 1.040 128 Y CB 2.431 40.907 38.460 0.026 0.000 1.228 128 Y HN 0.571 nan 8.280 nan 0.000 0.451 129 V N 3.976 123.973 119.914 0.139 0.000 2.349 129 V HA 0.258 4.378 4.120 0.000 0.000 0.284 129 V C -0.441 175.679 176.094 0.043 0.000 1.014 129 V CA -1.076 61.255 62.300 0.052 0.000 0.826 129 V CB 1.354 33.191 31.823 0.023 0.000 1.009 129 V HN 0.612 nan 8.190 nan 0.000 0.431 130 V N 5.247 125.164 119.914 0.005 0.000 2.539 130 V HA 0.336 4.456 4.120 0.000 0.000 0.300 130 V C 1.518 177.613 176.094 0.001 0.000 1.019 130 V CA 1.863 64.159 62.300 -0.008 0.000 1.160 130 V CB 0.075 31.872 31.823 -0.044 0.000 0.901 130 V HN 1.278 nan 8.190 nan 0.000 0.481 131 G N 3.407 112.215 108.800 0.012 0.000 2.213 131 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 131 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 131 G C 0.347 175.263 174.900 0.026 0.000 0.992 131 G CA 0.217 45.328 45.100 0.019 0.000 0.632 131 G HN 0.645 nan 8.290 nan 0.000 0.511 132 V N 0.418 120.351 119.914 0.031 0.000 2.948 132 V HA 0.253 4.373 4.120 0.000 0.000 0.234 132 V C 1.472 177.597 176.094 0.051 0.000 1.205 132 V CA 1.942 64.262 62.300 0.032 0.000 1.234 132 V CB 0.385 32.219 31.823 0.020 0.000 1.020 132 V HN 0.742 nan 8.190 nan 0.000 0.491 133 N N -0.159 118.593 118.700 0.087 0.000 2.217 133 N HA -0.008 4.732 4.740 0.000 0.000 0.239 133 N C 1.317 176.946 175.510 0.199 0.000 1.330 133 N CA 0.332 53.460 53.050 0.131 0.000 0.838 133 N CB 0.226 38.797 38.487 0.140 0.000 1.287 133 N HN 0.355 nan 8.380 nan 0.000 0.498 134 E N 2.485 122.762 120.200 0.128 0.000 2.160 134 E HA -0.288 4.062 4.350 0.000 0.000 0.195 134 E C 1.160 177.755 176.600 -0.009 0.000 0.991 134 E CA 1.469 57.889 56.400 0.034 0.000 0.810 134 E CB -0.247 29.437 29.700 -0.026 0.000 0.742 134 E HN 0.691 nan 8.360 nan 0.000 0.466 135 E N 1.264 121.484 120.200 0.034 0.000 2.463 135 E HA -0.101 4.249 4.350 0.000 0.000 0.201 135 E C 1.784 178.407 176.600 0.040 0.000 1.045 135 E CA 1.179 57.596 56.400 0.029 0.000 0.872 135 E CB -0.798 28.920 29.700 0.029 0.000 0.797 135 E HN 0.396 nan 8.360 nan 0.000 0.538 136 G N 0.151 109.004 108.800 0.088 0.000 2.880 136 G HA2 -0.110 3.850 3.960 0.000 0.000 0.209 136 G HA3 -0.110 3.850 3.960 0.000 0.000 0.209 136 G C 0.222 175.183 174.900 0.101 0.000 1.157 136 G CA -0.315 44.870 45.100 0.142 0.000 0.779 136 G HN 0.322 nan 8.290 nan 0.000 0.539 137 Y N 1.883 121.996 120.300 -0.313 0.000 2.497 137 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 137 Y C -0.117 175.673 175.900 -0.184 0.000 1.199 137 Y CA 0.126 57.887 58.100 -0.565 0.000 1.425 137 Y CB 0.919 38.875 38.460 -0.840 0.000 1.291 137 Y HN -0.097 nan 8.280 nan 0.000 0.562 138 T N 5.531 119.404 114.554 -1.136 0.000 2.900 138 T HA 0.110 4.460 4.350 0.000 0.000 0.295 138 T C 0.149 174.205 174.700 -1.073 0.000 1.044 138 T CA -0.422 61.189 62.100 -0.816 0.000 0.995 138 T CB 1.057 69.715 68.868 -0.351 0.000 1.072 138 T HN 0.789 nan 8.240 nan 0.000 0.473 139 H N 2.500 121.172 119.070 -0.663 0.000 2.457 139 H HA 0.038 4.594 4.556 0.000 0.000 0.297 139 H C 1.985 177.094 175.328 -0.364 0.000 1.092 139 H CA 1.996 57.773 56.048 -0.452 0.000 1.309 139 H CB -0.047 29.508 29.762 -0.346 0.000 1.382 139 H HN 0.640 nan 8.280 nan 0.000 0.535 140 A N -0.019 122.579 122.820 -0.371 0.000 2.121 140 A HA -0.078 4.242 4.320 0.000 0.000 0.218 140 A C 0.645 178.081 177.584 -0.247 0.000 1.154 140 A CA 0.825 52.680 52.037 -0.302 0.000 0.679 140 A CB -0.117 18.774 19.000 -0.182 0.000 0.795 140 A HN 0.388 nan 8.150 nan 0.000 0.458 141 D N 0.673 120.932 120.400 -0.234 0.000 2.346 141 D HA 0.163 4.803 4.640 0.000 0.000 0.260 141 D C 1.401 177.681 176.300 -0.033 0.000 1.252 141 D CA 0.937 54.898 54.000 -0.065 0.000 0.895 141 D CB 1.229 42.077 40.800 0.080 0.000 1.097 141 D HN 0.434 nan 8.370 nan 0.000 0.489 142 T N -0.122 114.414 114.554 -0.030 0.000 3.043 142 T HA 0.107 4.457 4.350 0.000 0.000 0.263 142 T C 1.051 175.786 174.700 0.059 0.000 1.094 142 T CA 0.338 62.430 62.100 -0.012 0.000 1.127 142 T CB 0.361 69.218 68.868 -0.019 0.000 0.905 142 T HN 0.301 nan 8.240 nan 0.000 0.490 143 I N 2.257 122.875 120.570 0.081 0.000 2.512 143 I HA 0.538 4.708 4.170 0.000 0.000 0.287 143 I C -0.712 175.484 176.117 0.130 0.000 1.069 143 I CA -1.427 59.934 61.300 0.102 0.000 1.056 143 I CB 2.172 40.224 38.000 0.087 0.000 1.229 143 I HN 0.267 nan 8.210 nan 0.000 0.429 144 I N 1.912 122.575 120.570 0.154 0.000 3.108 144 I HA 0.794 4.964 4.170 0.000 0.000 0.312 144 I C -0.661 175.537 176.117 0.134 0.000 1.095 144 I CA -0.618 60.798 61.300 0.193 0.000 1.000 144 I CB 2.355 40.564 38.000 0.349 0.000 1.229 144 I HN 0.488 nan 8.210 nan 0.000 0.454 145 S N 1.429 117.196 115.700 0.112 0.000 2.526 145 S HA 0.407 4.877 4.470 0.000 0.000 0.293 145 S C -0.233 174.430 174.600 0.104 0.000 1.092 145 S CA -0.606 57.647 58.200 0.089 0.000 0.980 145 S CB 1.550 64.778 63.200 0.048 0.000 1.048 145 S HN 0.805 nan 8.310 nan 0.000 0.483 146 N N 2.619 121.391 118.700 0.121 0.000 2.230 146 N HA 0.466 5.206 4.740 0.000 0.000 0.202 146 N C 0.366 175.961 175.510 0.141 0.000 1.119 146 N CA 0.789 53.895 53.050 0.093 0.000 0.851 146 N CB 0.162 38.657 38.487 0.013 0.000 0.990 146 N HN 1.095 nan 8.380 nan 0.000 0.497 147 A N -0.819 122.097 122.820 0.159 0.000 6.506 147 A HA -0.123 4.197 4.320 0.000 0.000 0.234 147 A C 0.289 178.047 177.584 0.289 0.000 2.257 147 A CA 0.374 52.507 52.037 0.160 0.000 0.695 147 A CB -2.046 17.017 19.000 0.105 0.000 0.929 147 A HN 0.751 nan 8.150 nan 0.000 0.364 148 S N -1.246 114.577 115.700 0.205 0.000 2.693 148 S HA 0.495 4.965 4.470 0.000 0.000 0.276 148 S C 1.558 176.330 174.600 0.286 0.000 1.192 148 S CA 0.184 58.480 58.200 0.161 0.000 0.994 148 S CB 0.849 64.095 63.200 0.077 0.000 1.012 148 S HN 2.388 nan 8.310 nan 0.000 0.550 149 C N -0.207 119.208 119.300 0.192 0.000 2.425 149 C HA -0.000 4.460 4.460 0.000 0.000 0.277 149 C C 2.531 177.649 174.990 0.214 0.000 1.280 149 C CA 1.067 60.317 59.018 0.386 0.000 1.744 149 C CB -2.290 25.672 27.740 0.370 0.000 1.989 149 C HN 0.900 nan 8.230 nan 0.000 0.491 150 T N 1.521 116.189 114.554 0.190 0.000 2.708 150 T HA -0.136 4.214 4.350 0.000 0.000 0.266 150 T C 1.877 176.516 174.700 -0.103 0.000 1.037 150 T CA 2.449 64.540 62.100 -0.016 0.000 1.146 150 T CB -0.727 68.229 68.868 0.147 0.000 0.865 150 T HN 0.691 nan 8.240 nan 0.000 0.435 151 T N 1.938 116.491 114.554 -0.002 0.000 2.788 151 T HA -0.076 4.274 4.350 0.000 0.000 0.268 151 T C 1.930 176.607 174.700 -0.038 0.000 1.044 151 T CA 1.155 63.242 62.100 -0.022 0.000 1.139 151 T CB -0.415 68.464 68.868 0.018 0.000 0.867 151 T HN 0.358 nan 8.240 nan 0.000 0.454 152 N N -0.147 118.558 118.700 0.008 0.000 2.396 152 N HA -0.027 4.713 4.740 0.000 0.000 0.180 152 N C 1.905 177.381 175.510 -0.056 0.000 1.028 152 N CA 0.571 53.621 53.050 -0.000 0.000 0.893 152 N CB -0.191 38.335 38.487 0.064 0.000 0.967 152 N HN 0.431 nan 8.380 nan 0.000 0.440 153 C N -0.838 118.352 119.300 -0.184 0.000 2.507 153 C HA 0.248 4.708 4.460 0.000 0.000 0.280 153 C C 2.265 177.239 174.990 -0.026 0.000 1.345 153 C CA -0.097 58.782 59.018 -0.233 0.000 1.736 153 C CB -0.991 26.235 27.740 -0.856 0.000 2.060 153 C HN 0.393 nan 8.230 nan 0.000 0.498 154 L N 2.251 123.399 121.223 -0.125 0.000 2.034 154 L HA 0.253 4.593 4.340 0.000 0.000 0.203 154 L C 2.785 179.383 176.870 -0.452 0.000 1.074 154 L CA 2.479 57.167 54.840 -0.253 0.000 0.748 154 L CB -1.278 40.652 42.059 -0.215 0.000 0.905 154 L HN 0.350 nan 8.230 nan 0.000 0.439 155 A N 0.253 122.931 122.820 -0.237 0.000 1.896 155 A HA -0.234 4.086 4.320 0.000 0.000 0.220 155 A C 0.141 177.630 177.584 -0.158 0.000 1.206 155 A CA 2.581 54.508 52.037 -0.184 0.000 0.647 155 A CB -2.286 16.661 19.000 -0.089 0.000 0.828 155 A HN 0.432 nan 8.150 nan 0.000 0.455 156 P HA -0.215 nan 4.420 nan 0.000 0.214 156 P C 1.488 178.837 177.300 0.082 0.000 1.169 156 P CA 1.926 65.040 63.100 0.023 0.000 0.908 156 P CB -0.294 31.448 31.700 0.070 0.000 0.791 157 F N -2.383 117.567 119.950 0.000 0.000 2.456 157 F HA 0.062 4.589 4.527 0.000 0.000 0.298 157 F C 1.597 177.520 175.800 0.206 0.000 1.104 157 F CA 0.419 58.471 58.000 0.088 0.000 1.435 157 F CB -1.615 37.260 39.000 -0.208 0.000 1.078 157 F HN -0.294 nan 8.300 nan 0.000 0.546 158 V N 1.199 120.820 119.914 -0.488 0.000 2.667 158 V HA -0.211 3.909 4.120 0.000 0.000 0.252 158 V C 2.632 178.688 176.094 -0.064 0.000 1.065 158 V CA 1.965 64.079 62.300 -0.309 0.000 1.083 158 V CB -0.671 30.902 31.823 -0.415 0.000 0.692 158 V HN 0.448 nan 8.190 nan 0.000 0.468 159 K N 0.069 120.447 120.400 -0.038 0.000 2.057 159 K HA -0.131 4.189 4.320 0.000 0.000 0.206 159 K C 2.010 178.642 176.600 0.054 0.000 1.050 159 K CA 1.464 57.756 56.287 0.007 0.000 0.935 159 K CB -0.075 32.432 32.500 0.012 0.000 0.715 159 K HN 0.321 nan 8.250 nan 0.000 0.439 160 V N 1.637 121.632 119.914 0.134 0.000 2.358 160 V HA -0.220 3.900 4.120 0.000 0.000 0.246 160 V C 2.303 178.463 176.094 0.110 0.000 1.047 160 V CA 1.421 63.809 62.300 0.147 0.000 1.035 160 V CB -0.327 31.684 31.823 0.313 0.000 0.658 160 V HN 0.314 nan 8.190 nan 0.000 0.452 161 L N 0.037 121.392 121.223 0.220 0.000 2.017 161 L HA -0.218 4.122 4.340 0.000 0.000 0.208 161 L C 2.419 179.391 176.870 0.171 0.000 1.073 161 L CA 2.179 57.176 54.840 0.262 0.000 0.745 161 L CB -0.624 41.599 42.059 0.274 0.000 0.894 161 L HN 0.390 nan 8.230 nan 0.000 0.432 162 D N -0.597 119.854 120.400 0.085 0.000 2.144 162 D HA -0.255 4.385 4.640 0.000 0.000 0.199 162 D C 2.212 178.511 176.300 -0.001 0.000 0.984 162 D CA 1.170 55.195 54.000 0.042 0.000 0.834 162 D CB 0.096 40.905 40.800 0.014 0.000 0.955 162 D HN 0.253 nan 8.370 nan 0.000 0.465 163 Q N -0.273 119.511 119.800 -0.028 0.000 2.119 163 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 163 Q C 1.400 177.304 176.000 -0.159 0.000 0.972 163 Q CA 1.130 56.891 55.803 -0.070 0.000 0.847 163 Q CB 0.156 28.860 28.738 -0.056 0.000 0.903 163 Q HN 0.164 nan 8.270 nan 0.000 0.433 164 K N -1.530 118.696 120.400 -0.290 0.000 2.353 164 K HA 0.111 4.431 4.320 0.000 0.000 0.195 164 K C 0.298 176.350 176.600 -0.914 0.000 1.031 164 K CA 0.047 55.955 56.287 -0.631 0.000 1.079 164 K CB 0.700 32.672 32.500 -0.879 0.000 0.857 164 K HN 0.139 nan 8.250 nan 0.000 0.535 165 F N -0.157 119.761 119.950 -0.052 0.000 2.883 165 F HA 0.252 4.779 4.527 0.000 0.000 0.351 165 F C 0.514 176.299 175.800 -0.025 0.000 0.970 165 F CA -0.174 57.798 58.000 -0.045 0.000 1.130 165 F CB 0.997 39.961 39.000 -0.061 0.000 1.015 165 F HN -0.042 nan 8.300 nan 0.000 0.585 166 G N 2.743 111.613 108.800 0.118 0.000 3.429 166 G HA2 -0.225 3.735 3.960 0.000 0.000 0.605 166 G HA3 -0.225 3.735 3.960 0.000 0.000 0.605 166 G C -0.582 174.366 174.900 0.081 0.000 0.973 166 G CA -0.680 44.463 45.100 0.071 0.000 0.774 166 G HN 0.225 nan 8.290 nan 0.000 0.422 167 I N 3.256 123.861 120.570 0.058 0.000 2.352 167 I HA 0.254 4.425 4.170 0.000 0.000 0.290 167 I C 1.692 177.824 176.117 0.026 0.000 1.036 167 I CA -0.715 60.611 61.300 0.044 0.000 1.336 167 I CB 1.004 39.023 38.000 0.031 0.000 1.407 167 I HN 0.484 nan 8.210 nan 0.000 0.497 168 I N 5.614 126.198 120.570 0.024 0.000 2.494 168 I HA 0.007 4.177 4.170 0.000 0.000 0.250 168 I C 0.671 176.794 176.117 0.010 0.000 1.112 168 I CA 0.715 62.024 61.300 0.016 0.000 1.438 168 I CB -0.005 38.005 38.000 0.016 0.000 1.111 168 I HN 0.601 nan 8.210 nan 0.000 0.431 169 K N 0.381 120.787 120.400 0.009 0.000 2.625 169 K HA 0.655 4.975 4.320 0.000 0.000 0.284 169 K C -1.035 175.569 176.600 0.006 0.000 0.984 169 K CA -0.872 55.418 56.287 0.005 0.000 0.865 169 K CB 1.908 34.411 32.500 0.004 0.000 1.468 169 K HN 0.004 nan 8.250 nan 0.000 0.407 170 G N -0.053 108.748 108.800 0.002 0.000 2.576 170 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 170 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 170 G C -1.776 173.126 174.900 0.002 0.000 1.442 170 G CA -0.402 44.701 45.100 0.005 0.000 0.792 170 G HN 0.613 nan 8.290 nan 0.000 0.491 171 T N -1.028 113.530 114.554 0.007 0.000 2.916 171 T HA 0.658 5.008 4.350 0.000 0.000 0.305 171 T C -0.840 173.868 174.700 0.012 0.000 1.119 171 T CA -0.442 61.662 62.100 0.006 0.000 1.008 171 T CB 1.435 70.306 68.868 0.005 0.000 1.129 171 T HN 1.283 nan 8.240 nan 0.000 0.480 172 M N 1.474 121.081 119.600 0.011 0.000 2.550 172 M HA 0.825 5.305 4.480 0.000 0.000 0.292 172 M C -1.052 175.260 176.300 0.019 0.000 1.221 172 M CA -0.394 54.918 55.300 0.020 0.000 0.873 172 M CB 1.759 34.372 32.600 0.022 0.000 1.727 172 M HN 0.329 nan 8.290 nan 0.000 0.459 173 T N 0.893 115.459 114.554 0.022 0.000 2.879 173 T HA 0.621 4.971 4.350 0.000 0.000 0.290 173 T C -1.228 173.492 174.700 0.033 0.000 0.993 173 T CA -0.566 61.548 62.100 0.022 0.000 0.975 173 T CB 1.616 70.489 68.868 0.008 0.000 0.981 173 T HN 0.863 nan 8.240 nan 0.000 0.439 174 T N 2.289 116.881 114.554 0.063 0.000 2.779 174 T HA 0.437 4.788 4.350 0.000 0.000 0.280 174 T C -0.173 174.582 174.700 0.091 0.000 0.987 174 T CA -0.393 61.770 62.100 0.105 0.000 0.966 174 T CB 0.491 69.484 68.868 0.209 0.000 0.933 174 T HN 0.477 nan 8.240 nan 0.000 0.442 175 T N 6.092 120.668 114.554 0.037 0.000 2.997 175 T HA 0.210 4.560 4.350 0.000 0.000 0.311 175 T C -0.308 174.405 174.700 0.021 0.000 1.079 175 T CA -0.372 61.739 62.100 0.019 0.000 0.982 175 T CB -0.480 68.365 68.868 -0.040 0.000 1.032 175 T HN 0.541 nan 8.240 nan 0.000 0.581 176 H N 1.856 120.913 119.070 -0.021 0.000 2.467 176 H HA 0.407 4.963 4.556 0.000 0.000 0.331 176 H C 0.209 175.500 175.328 -0.061 0.000 1.120 176 H CA -0.345 55.673 56.048 -0.049 0.000 1.270 176 H CB 1.281 31.047 29.762 0.006 0.000 1.466 176 H HN 0.403 nan 8.280 nan 0.000 0.504 177 S N 3.221 118.934 115.700 0.021 0.000 2.584 177 S HA 0.041 4.511 4.470 0.000 0.000 0.270 177 S C -0.440 174.243 174.600 0.138 0.000 1.346 177 S CA -0.401 57.770 58.200 -0.048 0.000 1.018 177 S CB 0.029 63.091 63.200 -0.231 0.000 0.899 177 S HN 0.493 nan 8.310 nan 0.000 0.542 178 Y N 0.288 120.655 120.300 0.111 0.000 2.357 178 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 178 Y C 0.679 176.622 175.900 0.073 0.000 1.260 178 Y CA -0.985 57.158 58.100 0.071 0.000 1.425 178 Y CB -0.430 38.051 38.460 0.036 0.000 1.326 178 Y HN 0.607 nan 8.280 nan 0.000 0.580 179 T N -2.423 112.312 114.554 0.301 0.000 2.864 179 T HA 0.509 4.859 4.350 0.000 0.000 0.289 179 T C 1.039 175.835 174.700 0.159 0.000 1.082 179 T CA -0.563 61.657 62.100 0.201 0.000 1.009 179 T CB 1.236 70.158 68.868 0.090 0.000 1.234 179 T HN 0.917 nan 8.240 nan 0.000 0.526 180 G N -0.129 108.738 108.800 0.112 0.000 2.499 180 G HA2 -0.194 3.766 3.960 0.000 0.000 0.221 180 G HA3 -0.194 3.766 3.960 0.000 0.000 0.221 180 G C 0.985 175.921 174.900 0.059 0.000 1.109 180 G CA 1.132 46.276 45.100 0.074 0.000 0.749 180 G HN 0.897 nan 8.290 nan 0.000 0.568 181 D N -0.459 119.980 120.400 0.065 0.000 2.264 181 D HA -0.005 4.636 4.640 0.000 0.000 0.208 181 D C 1.627 178.020 176.300 0.153 0.000 0.966 181 D CA 0.376 54.430 54.000 0.091 0.000 0.864 181 D CB 0.069 40.921 40.800 0.086 0.000 0.933 181 D HN 0.392 nan 8.370 nan 0.000 0.499 182 Q N -0.156 119.699 119.800 0.090 0.000 2.318 182 Q HA 0.320 4.660 4.340 0.000 0.000 0.222 182 Q C -0.170 175.855 176.000 0.041 0.000 1.003 182 Q CA -0.584 55.249 55.803 0.051 0.000 0.936 182 Q CB 0.899 29.644 28.738 0.011 0.000 1.204 182 Q HN -0.009 nan 8.270 nan 0.000 0.524 183 R N 1.190 121.697 120.500 0.012 0.000 2.407 183 R HA 0.137 4.477 4.340 0.000 0.000 0.303 183 R C 0.708 176.970 176.300 -0.063 0.000 0.981 183 R CA -0.391 55.707 56.100 -0.002 0.000 0.905 183 R CB 0.952 31.266 30.300 0.023 0.000 1.099 183 R HN 0.565 nan 8.270 nan 0.000 0.459 184 L N 2.579 123.762 121.223 -0.067 0.000 2.017 184 L HA 0.047 4.387 4.340 0.000 0.000 0.208 184 L C 0.233 177.057 176.870 -0.076 0.000 1.073 184 L CA 1.998 56.779 54.840 -0.098 0.000 0.745 184 L CB 0.034 42.051 42.059 -0.071 0.000 0.894 184 L HN 0.439 nan 8.230 nan 0.000 0.432 185 L N -0.612 120.584 121.223 -0.045 0.000 2.393 185 L HA 0.310 4.650 4.340 0.000 0.000 0.260 185 L C -0.807 176.051 176.870 -0.020 0.000 1.002 185 L CA -1.261 53.559 54.840 -0.033 0.000 0.818 185 L CB 1.621 43.666 42.059 -0.024 0.000 1.369 185 L HN -0.200 nan 8.230 nan 0.000 0.412 186 D N 2.645 123.035 120.400 -0.017 0.000 2.854 186 D HA 0.231 4.871 4.640 0.000 0.000 0.243 186 D C -0.145 176.155 176.300 -0.000 0.000 1.243 186 D CA 0.893 54.887 54.000 -0.009 0.000 0.883 186 D CB 0.313 41.108 40.800 -0.009 0.000 1.145 186 D HN 0.611 nan 8.370 nan 0.000 0.555 187 A N 1.925 124.752 122.820 0.011 0.000 2.593 187 A HA 0.693 5.013 4.320 0.000 0.000 0.290 187 A C 0.325 177.935 177.584 0.044 0.000 1.126 187 A CA -0.524 51.525 52.037 0.020 0.000 0.695 187 A CB 1.022 20.032 19.000 0.016 0.000 1.290 187 A HN 0.446 nan 8.150 nan 0.000 0.414 191 R N 1.485 122.101 120.500 0.195 0.000 2.091 191 R HA -0.102 4.239 4.340 0.000 0.000 0.238 191 R C 0.112 176.543 176.300 0.220 0.000 1.136 191 R CA 1.947 58.144 56.100 0.162 0.000 0.959 191 R CB -0.129 30.214 30.300 0.070 0.000 0.856 191 R HN 0.462 nan 8.270 nan 0.000 0.437 192 D N 0.425 121.054 120.400 0.382 0.000 2.393 192 D HA 0.005 4.645 4.640 0.000 0.000 0.232 192 D C 0.919 177.177 176.300 -0.072 0.000 1.192 192 D CA -0.072 53.948 54.000 0.034 0.000 0.882 192 D CB 0.602 41.328 40.800 -0.123 0.000 1.038 192 D HN 0.238 nan 8.370 nan 0.000 0.499 193 L N 3.333 124.545 121.223 -0.019 0.000 2.450 193 L HA -0.159 4.181 4.340 0.000 0.000 0.225 193 L C 2.301 179.134 176.870 -0.062 0.000 1.145 193 L CA 0.855 55.680 54.840 -0.025 0.000 0.801 193 L CB -0.120 41.934 42.059 -0.008 0.000 0.924 193 L HN 0.302 nan 8.230 nan 0.000 0.447 194 R N -0.545 119.896 120.500 -0.098 0.000 2.128 194 R HA 0.059 4.399 4.340 0.000 0.000 0.211 194 R C 2.108 178.317 176.300 -0.151 0.000 1.067 194 R CA 0.189 56.231 56.100 -0.096 0.000 1.010 194 R CB -0.038 30.218 30.300 -0.074 0.000 0.922 194 R HN 0.298 nan 8.270 nan 0.000 0.457 195 R N 0.722 121.049 120.500 -0.288 0.000 2.280 195 R HA 0.079 4.419 4.340 0.000 0.000 0.207 195 R C 1.793 177.881 176.300 -0.353 0.000 1.043 195 R CA 0.739 56.591 56.100 -0.413 0.000 1.006 195 R CB 0.036 29.854 30.300 -0.803 0.000 0.885 195 R HN 0.132 nan 8.270 nan 0.000 0.467 196 A N 1.090 123.770 122.820 -0.234 0.000 2.119 196 A HA -0.000 4.320 4.320 0.000 0.000 0.216 196 A C 0.621 178.184 177.584 -0.034 0.000 1.152 196 A CA 0.425 52.434 52.037 -0.046 0.000 0.708 196 A CB 0.096 19.105 19.000 0.016 0.000 0.805 196 A HN 0.004 nan 8.150 nan 0.000 0.460 197 R N 0.044 120.509 120.500 -0.058 0.000 2.410 197 R HA 0.475 4.815 4.340 0.000 0.000 0.288 197 R C 0.253 176.528 176.300 -0.043 0.000 1.051 197 R CA 0.100 56.176 56.100 -0.040 0.000 1.021 197 R CB 0.012 30.290 30.300 -0.037 0.000 1.032 197 R HN 0.220 nan 8.270 nan 0.000 0.481 198 A N 2.190 124.987 122.820 -0.038 0.000 2.567 198 A HA 0.039 4.359 4.320 0.000 0.000 0.263 198 A C 1.453 179.002 177.584 -0.060 0.000 1.030 198 A CA 0.898 52.904 52.037 -0.050 0.000 0.833 198 A CB -0.278 18.699 19.000 -0.038 0.000 0.924 198 A HN 0.870 nan 8.150 nan 0.000 0.518 199 A N 2.337 125.095 122.820 -0.103 0.000 1.930 199 A HA -0.102 4.218 4.320 0.000 0.000 0.217 199 A C 1.925 179.458 177.584 -0.086 0.000 1.175 199 A CA 1.869 53.838 52.037 -0.114 0.000 0.627 199 A CB -0.656 18.206 19.000 -0.230 0.000 0.815 199 A HN 0.977 nan 8.150 nan 0.000 0.443 200 C N -0.647 118.565 119.300 -0.146 0.000 2.576 200 C HA 0.315 4.775 4.460 0.000 0.000 0.267 200 C C 1.908 176.910 174.990 0.021 0.000 1.364 200 C CA 0.154 59.153 59.018 -0.031 0.000 1.723 200 C CB -1.472 26.225 27.740 -0.070 0.000 1.778 200 C HN 0.571 nan 8.230 nan 0.000 0.572 201 L N -0.098 121.125 121.223 -0.000 0.000 2.701 201 L HA 0.239 4.579 4.340 0.000 0.000 0.238 201 L C -0.059 176.821 176.870 0.016 0.000 1.106 201 L CA 0.464 55.309 54.840 0.009 0.000 0.898 201 L CB -0.252 41.803 42.059 -0.006 0.000 1.188 201 L HN 0.311 nan 8.230 nan 0.000 0.508 202 N N -0.591 118.121 118.700 0.021 0.000 2.509 202 N HA 0.522 5.262 4.740 0.000 0.000 0.280 202 N C -1.034 174.497 175.510 0.035 0.000 1.306 202 N CA -0.621 52.442 53.050 0.021 0.000 0.782 202 N CB 2.257 40.747 38.487 0.006 0.000 1.493 202 N HN -0.104 nan 8.380 nan 0.000 0.498 203 I N 1.412 121.998 120.570 0.026 0.000 2.312 203 I HA 0.304 4.474 4.170 0.000 0.000 0.290 203 I C -0.876 175.251 176.117 0.017 0.000 1.008 203 I CA -0.690 60.628 61.300 0.029 0.000 1.226 203 I CB 0.903 38.917 38.000 0.023 0.000 1.371 203 I HN 0.111 nan 8.210 nan 0.000 0.468 204 V N 8.913 128.839 119.914 0.019 0.000 2.326 204 V HA 0.316 4.437 4.120 0.000 0.000 0.281 204 V C -2.308 173.783 176.094 -0.006 0.000 1.015 204 V CA -1.811 60.488 62.300 -0.002 0.000 0.823 204 V CB 1.295 33.110 31.823 -0.014 0.000 1.009 204 V HN 0.544 nan 8.190 nan 0.000 0.436 205 P HA 0.426 nan 4.420 nan 0.000 0.275 205 P C -0.282 177.004 177.300 -0.024 0.000 1.227 205 P CA 0.177 63.271 63.100 -0.009 0.000 0.781 205 P CB 0.999 32.695 31.700 -0.007 0.000 0.906 206 T N 0.368 114.910 114.554 -0.021 0.000 2.840 206 T HA 0.445 4.795 4.350 0.000 0.000 0.317 206 T C -0.616 174.073 174.700 -0.019 0.000 1.401 206 T CA -0.538 61.543 62.100 -0.032 0.000 1.028 206 T CB 0.489 69.325 68.868 -0.053 0.000 1.317 206 T HN 0.345 nan 8.240 nan 0.000 0.495 207 S N 1.722 117.411 115.700 -0.018 0.000 2.584 207 S HA 0.572 5.042 4.470 0.000 0.000 0.270 207 S C 0.145 174.740 174.600 -0.008 0.000 1.346 207 S CA -0.298 57.897 58.200 -0.009 0.000 1.018 207 S CB 1.110 64.306 63.200 -0.006 0.000 0.899 207 S HN 0.919 nan 8.310 nan 0.000 0.542 208 T N -0.422 114.131 114.554 -0.001 0.000 2.956 208 T HA 0.608 4.958 4.350 0.000 0.000 0.312 208 T C 0.565 175.267 174.700 0.004 0.000 1.151 208 T CA -0.154 61.948 62.100 0.004 0.000 1.024 208 T CB 1.160 70.039 68.868 0.018 0.000 1.140 208 T HN 0.895 nan 8.240 nan 0.000 0.473 209 G N 1.311 110.114 108.800 0.005 0.000 3.159 209 G HA2 0.435 4.395 3.960 0.000 0.000 0.232 209 G HA3 0.435 4.395 3.960 0.000 0.000 0.232 209 G C 1.467 176.367 174.900 0.000 0.000 1.116 209 G CA 0.605 45.705 45.100 0.001 0.000 0.767 209 G HN 0.955 nan 8.290 nan 0.000 0.547 210 A N 1.414 124.237 122.820 0.006 0.000 1.908 210 A HA 0.150 4.470 4.320 0.000 0.000 0.218 210 A C 2.761 180.333 177.584 -0.020 0.000 1.181 210 A CA 2.305 54.341 52.037 -0.001 0.000 0.627 210 A CB -0.683 18.321 19.000 0.007 0.000 0.818 210 A HN 0.732 nan 8.150 nan 0.000 0.445 211 A N -0.071 122.739 122.820 -0.017 0.000 1.865 211 A HA -0.214 4.106 4.320 0.000 0.000 0.217 211 A C 2.125 179.693 177.584 -0.028 0.000 1.191 211 A CA 1.965 53.986 52.037 -0.026 0.000 0.623 211 A CB -0.489 18.501 19.000 -0.016 0.000 0.826 211 A HN 0.576 nan 8.150 nan 0.000 0.444 212 K N -0.388 120.000 120.400 -0.019 0.000 2.097 212 K HA 0.057 4.377 4.320 0.000 0.000 0.205 212 K C 2.234 178.820 176.600 -0.023 0.000 1.050 212 K CA 0.931 57.206 56.287 -0.019 0.000 0.938 212 K CB -0.295 32.197 32.500 -0.014 0.000 0.718 212 K HN 0.429 nan 8.250 nan 0.000 0.442 213 A N 1.229 124.036 122.820 -0.021 0.000 1.972 213 A HA -0.104 4.216 4.320 0.000 0.000 0.219 213 A C 2.309 179.873 177.584 -0.032 0.000 1.169 213 A CA 1.181 53.205 52.037 -0.022 0.000 0.635 213 A CB -0.587 18.407 19.000 -0.010 0.000 0.810 213 A HN 0.068 nan 8.150 nan 0.000 0.446 214 V N -0.275 119.615 119.914 -0.041 0.000 2.594 214 V HA -0.234 3.886 4.120 0.000 0.000 0.253 214 V C 2.865 178.931 176.094 -0.047 0.000 1.069 214 V CA 1.700 63.967 62.300 -0.055 0.000 1.082 214 V CB -1.017 30.758 31.823 -0.081 0.000 0.680 214 V HN 0.607 nan 8.190 nan 0.000 0.469 215 A N -0.553 122.244 122.820 -0.039 0.000 2.119 215 A HA -0.010 4.310 4.320 0.000 0.000 0.217 215 A C 1.981 179.546 177.584 -0.031 0.000 1.153 215 A CA 1.051 53.068 52.037 -0.032 0.000 0.692 215 A CB -0.284 18.700 19.000 -0.027 0.000 0.799 215 A HN 0.441 nan 8.150 nan 0.000 0.458 216 L N -0.484 120.717 121.223 -0.037 0.000 2.131 216 L HA -0.072 4.268 4.340 0.000 0.000 0.206 216 L C 2.435 179.277 176.870 -0.047 0.000 1.087 216 L CA 1.765 56.577 54.840 -0.047 0.000 0.767 216 L CB -0.506 41.517 42.059 -0.060 0.000 0.917 216 L HN 0.395 nan 8.230 nan 0.000 0.441 217 V N -4.592 115.300 119.914 -0.038 0.000 3.590 217 V HA 0.204 4.324 4.120 0.000 0.000 0.265 217 V C 0.788 176.877 176.094 -0.009 0.000 1.239 217 V CA 0.197 62.486 62.300 -0.018 0.000 1.117 217 V CB -0.105 31.712 31.823 -0.009 0.000 0.818 217 V HN 0.143 nan 8.190 nan 0.000 0.451 218 L N 0.949 122.160 121.223 -0.021 0.000 2.480 218 L HA 0.430 4.770 4.340 0.000 0.000 0.253 218 L C -1.888 174.970 176.870 -0.019 0.000 1.324 218 L CA -1.396 53.432 54.840 -0.019 0.000 0.916 218 L CB 1.888 43.927 42.059 -0.032 0.000 1.160 218 L HN 0.019 nan 8.230 nan 0.000 0.503 219 P HA -0.204 nan 4.420 nan 0.000 0.218 219 P C 1.238 178.530 177.300 -0.012 0.000 1.152 219 P CA 1.290 64.383 63.100 -0.012 0.000 0.857 219 P CB 0.208 31.904 31.700 -0.007 0.000 0.787 220 N N -0.929 117.764 118.700 -0.011 0.000 2.205 220 N HA -0.108 4.632 4.740 0.000 0.000 0.186 220 N C 1.186 176.689 175.510 -0.012 0.000 1.015 220 N CA 0.979 54.023 53.050 -0.010 0.000 0.862 220 N CB -0.460 38.022 38.487 -0.008 0.000 0.986 220 N HN 0.115 nan 8.380 nan 0.000 0.429 221 L N 1.086 122.298 121.223 -0.018 0.000 2.645 221 L HA 0.080 4.420 4.340 0.000 0.000 0.235 221 L C 0.922 177.780 176.870 -0.019 0.000 1.150 221 L CA 0.361 55.188 54.840 -0.021 0.000 0.911 221 L CB -1.052 40.987 42.059 -0.034 0.000 1.077 221 L HN -0.040 nan 8.230 nan 0.000 0.438 222 K N 1.206 121.596 120.400 -0.016 0.000 2.472 222 K HA 0.041 4.361 4.320 0.000 0.000 0.280 222 K C 1.212 177.805 176.600 -0.012 0.000 1.028 222 K CA 0.972 57.250 56.287 -0.015 0.000 1.045 222 K CB 0.255 32.748 32.500 -0.013 0.000 0.902 222 K HN 0.401 nan 8.250 nan 0.000 0.478 223 G N 4.120 112.912 108.800 -0.012 0.000 2.180 223 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 223 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 223 G C 0.723 175.618 174.900 -0.009 0.000 0.989 223 G CA 1.110 46.204 45.100 -0.010 0.000 0.692 223 G HN 0.729 nan 8.290 nan 0.000 0.526 224 K N -1.042 119.352 120.400 -0.011 0.000 2.354 224 K HA 0.441 4.761 4.320 0.000 0.000 0.194 224 K C 0.796 177.390 176.600 -0.010 0.000 1.038 224 K CA 0.266 56.548 56.287 -0.009 0.000 1.052 224 K CB 0.460 32.955 32.500 -0.008 0.000 0.861 224 K HN 0.410 nan 8.250 nan 0.000 0.535 225 L N 1.243 122.457 121.223 -0.015 0.000 2.371 225 L HA 0.380 4.720 4.340 0.000 0.000 0.262 225 L C -0.796 176.066 176.870 -0.013 0.000 1.006 225 L CA -1.220 53.611 54.840 -0.016 0.000 0.818 225 L CB 1.858 43.900 42.059 -0.028 0.000 1.354 225 L HN 0.065 nan 8.230 nan 0.000 0.415 226 N N 0.042 118.736 118.700 -0.009 0.000 2.902 226 N HA 0.906 5.646 4.740 0.000 0.000 0.268 226 N C -0.789 174.720 175.510 -0.003 0.000 1.450 226 N CA -0.419 52.627 53.050 -0.006 0.000 0.819 226 N CB 2.161 40.646 38.487 -0.003 0.000 1.540 226 N HN 0.797 nan 8.380 nan 0.000 0.545 227 G N -1.658 107.142 108.800 0.000 0.000 2.328 227 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 227 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 227 G C -1.873 173.032 174.900 0.008 0.000 1.413 227 G CA -0.235 44.868 45.100 0.005 0.000 0.817 227 G HN 1.041 nan 8.290 nan 0.000 0.546 228 I N -2.801 117.777 120.570 0.013 0.000 3.195 228 I HA 0.992 5.162 4.170 0.000 0.000 0.313 228 I C -0.173 175.958 176.117 0.024 0.000 1.237 228 I CA -1.716 59.592 61.300 0.013 0.000 0.963 228 I CB 1.653 39.658 38.000 0.007 0.000 1.278 228 I HN 1.420 nan 8.210 nan 0.000 0.460 229 A N 2.719 125.552 122.820 0.021 0.000 2.386 229 A HA 0.926 5.246 4.320 0.000 0.000 0.311 229 A C -1.268 176.334 177.584 0.028 0.000 1.068 229 A CA -0.610 51.449 52.037 0.037 0.000 0.743 229 A CB 1.314 20.332 19.000 0.030 0.000 1.258 229 A HN 0.759 nan 8.150 nan 0.000 0.429 230 L N 3.164 124.414 121.223 0.046 0.000 2.345 230 L HA 0.422 4.762 4.340 0.000 0.000 0.274 230 L C -0.254 176.653 176.870 0.061 0.000 0.999 230 L CA -0.830 54.033 54.840 0.038 0.000 0.849 230 L CB 1.265 43.341 42.059 0.028 0.000 1.220 230 L HN 0.619 nan 8.230 nan 0.000 0.422 231 R N 2.888 123.420 120.500 0.053 0.000 2.267 231 R HA 0.435 4.775 4.340 0.000 0.000 0.319 231 R C -0.264 176.090 176.300 0.090 0.000 1.067 231 R CA -0.285 55.865 56.100 0.084 0.000 0.936 231 R CB 1.398 31.738 30.300 0.067 0.000 1.006 231 R HN 0.458 nan 8.270 nan 0.000 0.452 232 V N 0.790 120.764 119.914 0.100 0.000 3.019 232 V HA 0.570 4.690 4.120 0.000 0.000 0.317 232 V C -2.258 173.924 176.094 0.148 0.000 1.094 232 V CA -2.690 59.667 62.300 0.095 0.000 1.000 232 V CB 2.156 34.014 31.823 0.058 0.000 1.060 232 V HN 0.442 nan 8.190 nan 0.000 0.443 233 P HA 0.174 nan 4.420 nan 0.000 0.246 233 P C -0.198 177.185 177.300 0.139 0.000 1.675 233 P CA 0.492 63.745 63.100 0.254 0.000 0.908 233 P CB -0.860 30.943 31.700 0.171 0.000 1.890 234 T N -3.652 110.846 114.554 -0.093 0.000 2.863 234 T HA 0.410 4.760 4.350 0.000 0.000 0.285 234 T C -2.117 172.164 174.700 -0.698 0.000 1.009 234 T CA -2.515 59.450 62.100 -0.225 0.000 0.989 234 T CB 2.417 71.211 68.868 -0.124 0.000 1.004 234 T HN -0.173 nan 8.240 nan 0.000 0.455 235 P HA 0.040 nan 4.420 nan 0.000 0.222 235 P C 0.104 177.188 177.300 -0.362 0.000 1.153 235 P CA 0.791 63.532 63.100 -0.597 0.000 0.798 235 P CB 0.133 31.739 31.700 -0.157 0.000 0.796 236 N N -1.902 116.650 118.700 -0.247 0.000 2.961 236 N HA 0.346 5.086 4.740 0.000 0.000 0.245 236 N C -1.874 173.544 175.510 -0.153 0.000 1.404 236 N CA -0.459 52.493 53.050 -0.163 0.000 0.880 236 N CB 1.284 39.719 38.487 -0.087 0.000 1.461 236 N HN -0.274 nan 8.380 nan 0.000 0.510 237 V N 0.150 119.961 119.914 -0.172 0.000 3.345 237 V HA -0.087 4.033 4.120 0.000 0.000 0.481 237 V C -0.634 175.284 176.094 -0.294 0.000 0.682 237 V CA 0.328 62.524 62.300 -0.173 0.000 2.024 237 V CB -1.445 30.360 31.823 -0.028 0.000 2.475 237 V HN 0.810 nan 8.190 nan 0.000 0.501 238 S N 2.163 117.514 115.700 -0.582 0.000 2.740 238 S HA 0.948 5.418 4.470 0.000 0.000 0.300 238 S C -0.535 173.747 174.600 -0.531 0.000 1.147 238 S CA -0.259 57.513 58.200 -0.713 0.000 0.871 238 S CB 2.534 64.951 63.200 -1.304 0.000 1.173 238 S HN 1.765 nan 8.310 nan 0.000 0.510 239 V N 0.961 120.697 119.914 -0.296 0.000 2.851 239 V HA 0.709 4.829 4.120 0.000 0.000 0.307 239 V C -1.325 174.769 176.094 -0.000 0.000 1.129 239 V CA -0.546 61.624 62.300 -0.217 0.000 0.932 239 V CB 1.903 33.255 31.823 -0.786 0.000 1.024 239 V HN 0.715 nan 8.190 nan 0.000 0.426 240 V N 5.187 125.117 119.914 0.026 0.000 2.483 240 V HA 0.669 4.789 4.120 0.000 0.000 0.295 240 V C -0.872 175.177 176.094 -0.075 0.000 1.035 240 V CA -0.178 62.137 62.300 0.026 0.000 0.896 240 V CB 1.864 33.725 31.823 0.062 0.000 0.986 240 V HN 1.009 nan 8.190 nan 0.000 0.447 241 D N 5.665 126.045 120.400 -0.033 0.000 2.441 241 D HA 0.320 4.960 4.640 0.000 0.000 0.231 241 D C -1.053 175.261 176.300 0.024 0.000 1.073 241 D CA -0.277 53.698 54.000 -0.043 0.000 0.850 241 D CB 1.490 42.258 40.800 -0.053 0.000 1.062 241 D HN 0.476 nan 8.370 nan 0.000 0.524 242 L N 4.352 125.618 121.223 0.070 0.000 2.307 242 L HA 0.542 4.882 4.340 0.000 0.000 0.284 242 L C -1.402 175.518 176.870 0.084 0.000 1.023 242 L CA -0.574 54.336 54.840 0.116 0.000 0.810 242 L CB 1.808 44.027 42.059 0.268 0.000 1.231 242 L HN 0.139 nan 8.230 nan 0.000 0.423 243 V N 6.169 126.116 119.914 0.054 0.000 2.376 243 V HA 0.599 4.719 4.120 0.000 0.000 0.287 243 V C -0.587 175.527 176.094 0.033 0.000 1.015 243 V CA -0.440 61.882 62.300 0.036 0.000 0.834 243 V CB 1.773 33.607 31.823 0.018 0.000 1.001 243 V HN 0.669 nan 8.190 nan 0.000 0.428 244 V N 2.501 122.436 119.914 0.035 0.000 2.823 244 V HA 0.678 4.798 4.120 0.000 0.000 0.312 244 V C -0.594 175.507 176.094 0.012 0.000 1.072 244 V CA -0.849 61.466 62.300 0.026 0.000 0.937 244 V CB 1.905 33.752 31.823 0.039 0.000 1.013 244 V HN 0.848 nan 8.190 nan 0.000 0.430 245 Q N 2.488 122.295 119.800 0.011 0.000 2.331 245 Q HA 0.652 4.992 4.340 0.000 0.000 0.257 245 Q C -0.649 175.360 176.000 0.015 0.000 0.957 245 Q CA -0.623 55.184 55.803 0.007 0.000 0.923 245 Q CB 1.777 30.520 28.738 0.008 0.000 1.212 245 Q HN 1.172 nan 8.270 nan 0.000 0.443 246 V N 1.376 121.297 119.914 0.011 0.000 2.713 246 V HA 0.424 4.544 4.120 0.000 0.000 0.307 246 V C 0.598 176.720 176.094 0.047 0.000 1.052 246 V CA -0.344 61.979 62.300 0.039 0.000 0.967 246 V CB 1.750 33.598 31.823 0.042 0.000 1.019 246 V HN 0.851 nan 8.190 nan 0.000 0.459 247 S N 1.305 117.044 115.700 0.066 0.000 2.406 247 S HA -0.024 4.446 4.470 0.000 0.000 0.228 247 S C 0.976 175.619 174.600 0.072 0.000 1.020 247 S CA 1.057 59.291 58.200 0.057 0.000 0.965 247 S CB -0.232 62.997 63.200 0.049 0.000 0.798 247 S HN 0.840 nan 8.310 nan 0.000 0.488 248 K N 2.447 122.918 120.400 0.118 0.000 2.253 248 K HA 0.168 4.488 4.320 0.000 0.000 0.277 248 K C -0.855 175.825 176.600 0.132 0.000 1.053 248 K CA -0.341 56.034 56.287 0.146 0.000 0.892 248 K CB 0.448 33.078 32.500 0.218 0.000 1.102 248 K HN 0.017 nan 8.250 nan 0.000 0.469 249 K N 2.408 122.864 120.400 0.094 0.000 2.489 249 K HA -0.025 4.295 4.320 0.000 0.000 0.278 249 K C 0.192 176.856 176.600 0.106 0.000 1.000 249 K CA 0.594 56.925 56.287 0.073 0.000 1.012 249 K CB 0.975 33.517 32.500 0.071 0.000 0.903 249 K HN 0.664 nan 8.250 nan 0.000 0.485 250 T N 1.724 116.309 114.554 0.052 0.000 2.618 250 T HA 0.703 5.053 4.350 0.000 0.000 0.293 250 T C -1.917 172.891 174.700 0.180 0.000 1.093 250 T CA -0.818 61.316 62.100 0.056 0.000 1.061 250 T CB 0.627 69.272 68.868 -0.371 0.000 1.498 250 T HN 0.425 nan 8.240 nan 0.000 0.494 251 F N -1.004 118.875 119.950 -0.119 0.000 2.668 251 F HA 0.855 5.382 4.527 0.000 0.000 0.309 251 F C 0.979 176.723 175.800 -0.093 0.000 1.117 251 F CA -0.779 57.170 58.000 -0.085 0.000 0.951 251 F CB 0.351 39.329 39.000 -0.037 0.000 1.323 251 F HN 0.651 nan 8.300 nan 0.000 0.451 252 A N 0.696 123.535 122.820 0.032 0.000 1.896 252 A HA -0.257 4.063 4.320 0.000 0.000 0.220 252 A C 1.800 179.334 177.584 -0.083 0.000 1.206 252 A CA 2.662 54.681 52.037 -0.031 0.000 0.647 252 A CB -1.115 17.913 19.000 0.046 0.000 0.828 252 A HN 0.928 nan 8.150 nan 0.000 0.455 253 E N -0.733 119.473 120.200 0.011 0.000 2.118 253 E HA -0.180 4.170 4.350 0.000 0.000 0.195 253 E C 1.991 178.454 176.600 -0.229 0.000 0.992 253 E CA 1.412 57.809 56.400 -0.006 0.000 0.804 253 E CB -0.186 29.646 29.700 0.219 0.000 0.741 253 E HN 0.845 nan 8.360 nan 0.000 0.458 254 E N 0.171 119.933 120.200 -0.730 0.000 2.072 254 E HA -0.145 4.205 4.350 0.000 0.000 0.191 254 E C 1.937 178.361 176.600 -0.293 0.000 0.985 254 E CA 0.999 57.005 56.400 -0.657 0.000 0.801 254 E CB 0.158 29.142 29.700 -1.194 0.000 0.750 254 E HN 0.077 nan 8.360 nan 0.000 0.452 255 V N 1.619 121.305 119.914 -0.379 0.000 2.332 255 V HA -0.307 3.813 4.120 0.000 0.000 0.248 255 V C 1.873 177.760 176.094 -0.345 0.000 1.055 255 V CA 2.269 64.343 62.300 -0.377 0.000 1.038 255 V CB -0.730 30.831 31.823 -0.437 0.000 0.651 255 V HN 0.353 nan 8.190 nan 0.000 0.450 256 N N 0.010 118.647 118.700 -0.105 0.000 2.188 256 N HA -0.119 4.621 4.740 0.000 0.000 0.184 256 N C 1.926 177.474 175.510 0.064 0.000 1.018 256 N CA 1.066 54.178 53.050 0.103 0.000 0.858 256 N CB -0.256 38.293 38.487 0.103 0.000 0.989 256 N HN 0.497 nan 8.380 nan 0.000 0.426 257 A N 1.288 124.096 122.820 -0.020 0.000 1.902 257 A HA -0.031 4.289 4.320 0.000 0.000 0.217 257 A C 2.330 179.908 177.584 -0.010 0.000 1.181 257 A CA 1.646 53.681 52.037 -0.003 0.000 0.623 257 A CB -0.781 18.203 19.000 -0.028 0.000 0.818 257 A HN 0.341 nan 8.150 nan 0.000 0.443 258 A N -1.112 121.660 122.820 -0.079 0.000 1.933 258 A HA 0.016 4.336 4.320 0.000 0.000 0.218 258 A C 1.892 179.460 177.584 -0.028 0.000 1.175 258 A CA 1.576 53.545 52.037 -0.114 0.000 0.628 258 A CB -0.685 18.204 19.000 -0.184 0.000 0.814 258 A HN 0.439 nan 8.150 nan 0.000 0.444 259 F N -0.001 119.994 119.950 0.075 0.000 2.146 259 F HA -0.043 4.484 4.527 0.000 0.000 0.298 259 F C 2.536 178.364 175.800 0.047 0.000 1.096 259 F CA 1.152 59.192 58.000 0.067 0.000 1.275 259 F CB -0.639 38.391 39.000 0.050 0.000 1.008 259 F HN 0.134 nan 8.300 nan 0.000 0.480 260 R N 0.618 121.255 120.500 0.229 0.000 2.073 260 R HA -0.181 4.159 4.340 0.000 0.000 0.234 260 R C 2.181 178.541 176.300 0.100 0.000 1.134 260 R CA 1.735 57.918 56.100 0.139 0.000 0.952 260 R CB -0.825 29.536 30.300 0.103 0.000 0.850 260 R HN 0.498 nan 8.270 nan 0.000 0.433 261 E N 0.568 120.814 120.200 0.076 0.000 2.110 261 E HA -0.133 4.217 4.350 0.000 0.000 0.193 261 E C 1.710 178.345 176.600 0.058 0.000 0.988 261 E CA 1.557 57.987 56.400 0.050 0.000 0.804 261 E CB -0.140 29.573 29.700 0.022 0.000 0.745 261 E HN 0.066 nan 8.360 nan 0.000 0.458 262 S N 0.994 116.745 115.700 0.085 0.000 2.387 262 S HA 0.014 4.484 4.470 0.000 0.000 0.226 262 S C 2.130 176.784 174.600 0.090 0.000 1.026 262 S CA 0.792 59.046 58.200 0.090 0.000 0.972 262 S CB -0.123 63.157 63.200 0.134 0.000 0.814 262 S HN 0.514 nan 8.310 nan 0.000 0.477 263 A N 1.519 124.402 122.820 0.106 0.000 2.067 263 A HA -0.091 4.229 4.320 0.000 0.000 0.219 263 A C 1.473 179.095 177.584 0.065 0.000 1.158 263 A CA 1.220 53.308 52.037 0.086 0.000 0.661 263 A CB -0.260 18.794 19.000 0.091 0.000 0.801 263 A HN 0.341 nan 8.150 nan 0.000 0.452 264 D N -0.943 119.493 120.400 0.060 0.000 2.350 264 D HA 0.051 4.691 4.640 0.000 0.000 0.213 264 D C 0.596 176.918 176.300 0.037 0.000 1.031 264 D CA 0.234 54.261 54.000 0.045 0.000 0.861 264 D CB 0.224 41.049 40.800 0.042 0.000 0.926 264 D HN 0.474 nan 8.370 nan 0.000 0.520 265 N N 0.279 119.002 118.700 0.039 0.000 2.711 265 N HA -0.056 4.684 4.740 0.000 0.000 0.140 265 N C 1.520 177.048 175.510 0.031 0.000 1.711 265 N CA -0.043 53.025 53.050 0.030 0.000 1.234 265 N CB 0.055 38.557 38.487 0.025 0.000 0.931 265 N HN 0.020 nan 8.380 nan 0.000 0.489 266 E N 1.371 121.590 120.200 0.031 0.000 2.147 266 E HA -0.147 4.203 4.350 0.000 0.000 0.199 266 E C 0.967 177.589 176.600 0.037 0.000 1.005 266 E CA 1.395 57.814 56.400 0.030 0.000 0.810 266 E CB -0.307 29.411 29.700 0.030 0.000 0.736 266 E HN 0.332 nan 8.360 nan 0.000 0.460 267 L N 0.819 122.072 121.223 0.049 0.000 3.066 267 L HA 0.239 4.579 4.340 0.000 0.000 0.265 267 L C 0.486 177.386 176.870 0.049 0.000 1.232 267 L CA -0.570 54.302 54.840 0.053 0.000 1.031 267 L CB 0.310 42.413 42.059 0.074 0.000 1.379 267 L HN 0.015 nan 8.230 nan 0.000 0.563 268 K N 1.013 121.438 120.400 0.042 0.000 2.451 268 K HA 0.182 4.502 4.320 0.000 0.000 0.280 268 K C 1.237 177.859 176.600 0.036 0.000 1.020 268 K CA 1.124 57.435 56.287 0.040 0.000 1.008 268 K CB 0.441 32.961 32.500 0.033 0.000 0.917 268 K HN 0.276 nan 8.250 nan 0.000 0.478 269 G N 3.758 112.582 108.800 0.041 0.000 2.205 269 G HA2 -0.219 3.741 3.960 0.000 0.000 0.261 269 G HA3 -0.219 3.741 3.960 0.000 0.000 0.261 269 G C 0.502 175.425 174.900 0.039 0.000 0.980 269 G CA 0.281 45.404 45.100 0.039 0.000 0.632 269 G HN 0.568 nan 8.290 nan 0.000 0.533 270 I N -1.224 119.371 120.570 0.042 0.000 3.673 270 I HA 0.439 4.609 4.170 0.000 0.000 0.281 270 I C 0.765 176.914 176.117 0.053 0.000 1.182 270 I CA 0.388 61.712 61.300 0.041 0.000 1.391 270 I CB -0.239 37.781 38.000 0.033 0.000 1.383 270 I HN 0.234 nan 8.210 nan 0.000 0.456 271 L N -0.010 121.247 121.223 0.057 0.000 2.342 271 L HA 0.643 4.983 4.340 0.000 0.000 0.271 271 L C -0.344 176.555 176.870 0.049 0.000 1.008 271 L CA -0.020 54.851 54.840 0.052 0.000 0.818 271 L CB 1.881 43.983 42.059 0.071 0.000 1.296 271 L HN 0.001 nan 8.230 nan 0.000 0.427 272 S N 2.445 118.162 115.700 0.029 0.000 2.618 272 S HA 0.901 5.371 4.470 0.000 0.000 0.277 272 S C -1.783 172.827 174.600 0.017 0.000 1.138 272 S CA -0.500 57.727 58.200 0.046 0.000 0.844 272 S CB 1.711 64.957 63.200 0.077 0.000 1.127 272 S HN 0.473 nan 8.310 nan 0.000 0.474 273 V N 1.883 121.826 119.914 0.049 0.000 2.525 273 V HA 0.496 4.616 4.120 0.000 0.000 0.299 273 V C -0.365 175.779 176.094 0.085 0.000 1.034 273 V CA -0.885 61.443 62.300 0.046 0.000 0.863 273 V CB 0.959 32.828 31.823 0.076 0.000 0.999 273 V HN 0.959 nan 8.190 nan 0.000 0.423 274 C N 4.167 123.535 119.300 0.113 0.000 2.303 274 C HA 0.507 4.967 4.460 0.000 0.000 0.326 274 C C 0.955 176.020 174.990 0.124 0.000 1.285 274 C CA -0.355 58.752 59.018 0.148 0.000 1.675 274 C CB 0.267 28.173 27.740 0.277 0.000 2.289 274 C HN 0.934 nan 8.230 nan 0.000 0.512 275 D N 2.801 123.256 120.400 0.091 0.000 2.340 275 D HA 0.119 4.759 4.640 0.000 0.000 0.217 275 D C 0.231 176.570 176.300 0.067 0.000 1.081 275 D CA 0.360 54.406 54.000 0.076 0.000 0.842 275 D CB 0.485 41.321 40.800 0.060 0.000 0.934 275 D HN 0.639 nan 8.370 nan 0.000 0.511 276 E N 1.399 121.639 120.200 0.066 0.000 2.248 276 E HA 0.240 4.590 4.350 0.000 0.000 0.272 276 E C -2.226 174.409 176.600 0.059 0.000 1.008 276 E CA -1.995 54.427 56.400 0.037 0.000 0.856 276 E CB 1.480 31.172 29.700 -0.012 0.000 1.120 276 E HN -0.122 nan 8.360 nan 0.000 0.397 277 P HA 0.131 nan 4.420 nan 0.000 0.238 277 P C -0.891 176.421 177.300 0.021 0.000 1.794 277 P CA 0.183 63.316 63.100 0.055 0.000 1.088 277 P CB -0.097 31.626 31.700 0.038 0.000 1.923 278 L N 2.247 123.486 121.223 0.027 0.000 2.376 278 L HA 0.678 5.018 4.340 0.000 0.000 0.267 278 L C 0.899 177.724 176.870 -0.075 0.000 1.035 278 L CA -1.331 53.443 54.840 -0.110 0.000 0.800 278 L CB 1.507 43.355 42.059 -0.352 0.000 1.290 278 L HN 0.046 nan 8.230 nan 0.000 0.462 279 V N -3.279 116.489 119.914 -0.242 0.000 3.113 279 V HA 0.419 4.539 4.120 0.000 0.000 0.316 279 V C 0.903 176.693 176.094 -0.507 0.000 1.125 279 V CA -0.058 62.096 62.300 -0.243 0.000 1.026 279 V CB 1.300 33.065 31.823 -0.097 0.000 1.080 279 V HN 0.928 nan 8.190 nan 0.000 0.444 280 S N 1.117 116.518 115.700 -0.498 0.000 2.380 280 S HA -0.276 4.194 4.470 0.000 0.000 0.229 280 S C 1.884 176.372 174.600 -0.186 0.000 1.050 280 S CA 2.047 60.041 58.200 -0.343 0.000 1.100 280 S CB -0.848 62.386 63.200 0.056 0.000 0.984 280 S HN 0.852 nan 8.310 nan 0.000 0.434 281 I N 3.220 123.689 120.570 -0.168 0.000 2.300 281 I HA -0.201 3.969 4.170 0.000 0.000 0.252 281 I C 1.276 177.245 176.117 -0.248 0.000 1.119 281 I CA 1.829 63.030 61.300 -0.164 0.000 1.384 281 I CB -1.250 36.669 38.000 -0.135 0.000 1.062 281 I HN 0.329 nan 8.210 nan 0.000 0.426 282 D N -0.107 120.050 120.400 -0.406 0.000 2.310 282 D HA -0.154 4.486 4.640 0.000 0.000 0.212 282 D C 1.440 177.297 176.300 -0.738 0.000 0.965 282 D CA 0.952 54.596 54.000 -0.594 0.000 0.879 282 D CB -0.182 40.146 40.800 -0.786 0.000 0.921 282 D HN 0.368 nan 8.370 nan 0.000 0.510 283 F N 0.657 120.427 119.950 -0.299 0.000 2.660 283 F HA 0.199 4.726 4.527 0.000 0.000 0.302 283 F C 1.067 176.788 175.800 -0.130 0.000 1.103 283 F CA -0.394 57.479 58.000 -0.212 0.000 1.340 283 F CB 0.079 38.934 39.000 -0.242 0.000 1.048 283 F HN -0.442 nan 8.300 nan 0.000 0.551 284 R N -0.525 119.933 120.500 -0.069 0.000 2.537 284 R HA 0.100 4.440 4.340 0.000 0.000 0.280 284 R C 0.870 177.074 176.300 -0.159 0.000 1.058 284 R CA 0.211 56.256 56.100 -0.092 0.000 1.057 284 R CB 0.469 30.685 30.300 -0.140 0.000 0.973 284 R HN 0.345 nan 8.270 nan 0.000 0.438 285 C N 2.181 121.348 119.300 -0.221 0.000 4.432 285 C HA -0.145 4.315 4.460 0.000 0.000 0.294 285 C C 0.590 175.478 174.990 -0.171 0.000 1.398 285 C CA 0.926 59.590 59.018 -0.590 0.000 1.988 285 C CB -2.599 24.670 27.740 -0.784 0.000 1.251 285 C HN 0.939 nan 8.230 nan 0.000 0.791 286 T N -1.771 112.858 114.554 0.126 0.000 2.817 286 T HA 0.408 4.758 4.350 0.000 0.000 0.293 286 T C 0.796 175.715 174.700 0.365 0.000 0.964 286 T CA -0.008 62.217 62.100 0.208 0.000 1.085 286 T CB 1.294 70.293 68.868 0.218 0.000 0.921 286 T HN 0.360 nan 8.240 nan 0.000 0.502 287 D N 1.244 121.835 120.400 0.318 0.000 2.269 287 D HA -0.016 4.624 4.640 0.000 0.000 0.208 287 D C 1.505 177.896 176.300 0.151 0.000 0.963 287 D CA 0.569 54.726 54.000 0.262 0.000 0.864 287 D CB -0.215 40.705 40.800 0.200 0.000 0.936 287 D HN 0.652 nan 8.370 nan 0.000 0.505 288 V N -1.000 119.003 119.914 0.148 0.000 3.319 288 V HA 0.148 4.269 4.120 0.000 0.000 0.303 288 V C 1.310 177.478 176.094 0.123 0.000 1.094 288 V CA -0.274 62.092 62.300 0.111 0.000 1.106 288 V CB 1.298 33.183 31.823 0.104 0.000 1.099 288 V HN -0.170 nan 8.190 nan 0.000 0.476 289 S N 0.464 116.218 115.700 0.090 0.000 2.478 289 S HA 0.192 4.662 4.470 0.000 0.000 0.222 289 S C 0.776 175.436 174.600 0.100 0.000 1.008 289 S CA 0.820 59.077 58.200 0.094 0.000 0.928 289 S CB 0.024 63.250 63.200 0.044 0.000 0.781 289 S HN 1.071 nan 8.310 nan 0.000 0.518 290 S N 0.542 116.290 115.700 0.080 0.000 2.543 290 S HA 0.500 4.970 4.470 0.000 0.000 0.273 290 S C -1.524 173.075 174.600 -0.002 0.000 1.152 290 S CA -0.510 57.713 58.200 0.039 0.000 0.910 290 S CB 1.650 64.870 63.200 0.033 0.000 1.105 290 S HN 0.027 nan 8.310 nan 0.000 0.465 291 T N 5.355 119.883 114.554 -0.043 0.000 2.963 291 T HA 0.386 4.736 4.350 0.000 0.000 0.328 291 T C -0.220 174.389 174.700 -0.151 0.000 1.048 291 T CA -0.514 61.558 62.100 -0.048 0.000 1.033 291 T CB 0.237 69.132 68.868 0.045 0.000 1.010 291 T HN 0.559 nan 8.240 nan 0.000 0.469 292 I N 2.902 123.318 120.570 -0.257 0.000 2.618 292 I HA 0.069 4.239 4.170 0.000 0.000 0.284 292 I C 0.866 176.911 176.117 -0.120 0.000 1.146 292 I CA -0.026 61.056 61.300 -0.364 0.000 1.425 292 I CB 0.200 37.873 38.000 -0.545 0.000 1.383 292 I HN 0.632 nan 8.210 nan 0.000 0.562 293 D N 5.290 125.629 120.400 -0.102 0.000 2.494 293 D HA 0.050 4.690 4.640 0.000 0.000 0.217 293 D C 1.389 177.705 176.300 0.027 0.000 1.153 293 D CA -0.018 54.022 54.000 0.067 0.000 0.954 293 D CB 0.869 41.742 40.800 0.122 0.000 1.034 293 D HN 0.644 nan 8.370 nan 0.000 0.518 294 S N 1.834 117.566 115.700 0.053 0.000 2.380 294 S HA -0.285 4.185 4.470 0.000 0.000 0.229 294 S C 1.960 176.597 174.600 0.062 0.000 1.043 294 S CA 1.703 59.942 58.200 0.065 0.000 1.038 294 S CB -0.470 62.780 63.200 0.083 0.000 0.872 294 S HN 0.424 nan 8.310 nan 0.000 0.456 295 S N 1.562 117.304 115.700 0.070 0.000 2.500 295 S HA 0.132 4.602 4.470 0.000 0.000 0.239 295 S C 1.622 176.251 174.600 0.049 0.000 0.989 295 S CA 0.831 59.069 58.200 0.063 0.000 0.951 295 S CB -0.731 62.511 63.200 0.071 0.000 0.759 295 S HN 0.600 nan 8.310 nan 0.000 0.523 296 L N 0.885 122.131 121.223 0.038 0.000 2.554 296 L HA 0.169 4.509 4.340 0.000 0.000 0.225 296 L C 0.484 177.354 176.870 0.001 0.000 1.104 296 L CA -0.008 54.839 54.840 0.012 0.000 0.866 296 L CB -0.507 41.544 42.059 -0.014 0.000 1.047 296 L HN 0.194 nan 8.230 nan 0.000 0.468 297 T N 2.618 117.180 114.554 0.014 0.000 2.867 297 T HA 0.248 4.598 4.350 0.000 0.000 0.297 297 T C 0.077 174.787 174.700 0.017 0.000 0.989 297 T CA 0.698 62.811 62.100 0.021 0.000 1.159 297 T CB 0.400 69.302 68.868 0.056 0.000 0.928 297 T HN 0.061 nan 8.240 nan 0.000 0.538 298 M N 2.625 122.229 119.600 0.008 0.000 2.572 298 M HA 0.598 5.078 4.480 0.000 0.000 0.299 298 M C -1.249 175.048 176.300 -0.006 0.000 1.205 298 M CA -1.108 54.196 55.300 0.007 0.000 0.876 298 M CB 2.701 35.305 32.600 0.006 0.000 1.728 298 M HN 0.184 nan 8.290 nan 0.000 0.458 299 V N 2.397 122.311 119.914 -0.000 0.000 2.524 299 V HA 0.445 4.565 4.120 0.000 0.000 0.297 299 V C -0.977 175.119 176.094 0.003 0.000 1.035 299 V CA -0.545 61.748 62.300 -0.013 0.000 0.867 299 V CB 1.755 33.566 31.823 -0.020 0.000 1.004 299 V HN 0.882 nan 8.190 nan 0.000 0.426 300 M N 4.113 123.712 119.600 -0.002 0.000 2.180 300 M HA 0.733 5.213 4.480 0.000 0.000 0.350 300 M C 0.823 177.124 176.300 0.002 0.000 1.125 300 M CA 0.699 56.000 55.300 0.002 0.000 1.031 300 M CB 0.829 33.430 32.600 0.001 0.000 1.623 300 M HN 1.102 nan 8.290 nan 0.000 0.451 301 G N 3.778 112.581 108.800 0.005 0.000 2.305 301 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 301 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 301 G C 0.321 175.226 174.900 0.008 0.000 1.036 301 G CA 0.773 45.877 45.100 0.006 0.000 0.887 301 G HN 1.048 nan 8.290 nan 0.000 0.505 302 D N -1.204 119.204 120.400 0.014 0.000 2.729 302 D HA -0.238 4.402 4.640 0.000 0.000 0.190 302 D C 1.324 177.624 176.300 0.001 0.000 1.089 302 D CA 2.597 56.610 54.000 0.022 0.000 1.041 302 D CB -0.548 40.271 40.800 0.031 0.000 1.112 302 D HN 0.780 nan 8.370 nan 0.000 0.413 303 D N -0.761 119.634 120.400 -0.008 0.000 2.500 303 D HA 0.056 4.696 4.640 0.000 0.000 0.218 303 D C 0.456 176.739 176.300 -0.029 0.000 1.140 303 D CA -0.226 53.762 54.000 -0.020 0.000 0.830 303 D CB -0.235 40.565 40.800 0.001 0.000 1.055 303 D HN 0.320 nan 8.370 nan 0.000 0.512 304 M N 2.344 121.930 119.600 -0.023 0.000 2.055 304 M HA 0.346 4.826 4.480 0.000 0.000 0.347 304 M C -1.512 174.770 176.300 -0.029 0.000 1.123 304 M CA -0.476 54.813 55.300 -0.018 0.000 1.035 304 M CB 1.204 33.800 32.600 -0.007 0.000 1.484 304 M HN -0.297 nan 8.290 nan 0.000 0.428 305 V N 5.122 125.015 119.914 -0.036 0.000 2.472 305 V HA 0.469 4.589 4.120 0.000 0.000 0.290 305 V C -0.297 175.801 176.094 0.007 0.000 1.037 305 V CA -0.717 61.560 62.300 -0.039 0.000 0.908 305 V CB 1.589 33.362 31.823 -0.084 0.000 0.985 305 V HN 0.758 nan 8.190 nan 0.000 0.454 306 K N 3.623 124.029 120.400 0.010 0.000 2.413 306 K HA 0.735 5.055 4.320 0.000 0.000 0.257 306 K C -1.791 174.823 176.600 0.023 0.000 0.946 306 K CA -0.431 55.868 56.287 0.019 0.000 0.823 306 K CB 1.925 34.425 32.500 0.001 0.000 1.109 306 K HN 0.516 nan 8.250 nan 0.000 0.427 307 V N 5.307 125.241 119.914 0.033 0.000 2.656 307 V HA 0.482 4.602 4.120 0.000 0.000 0.307 307 V C -0.775 175.220 176.094 -0.165 0.000 1.051 307 V CA -0.981 61.295 62.300 -0.041 0.000 0.893 307 V CB 1.664 33.497 31.823 0.016 0.000 0.999 307 V HN 0.700 nan 8.190 nan 0.000 0.426 308 I N 3.642 124.053 120.570 -0.265 0.000 2.389 308 I HA 0.783 4.953 4.170 0.000 0.000 0.288 308 I C 0.160 175.974 176.117 -0.506 0.000 0.999 308 I CA -0.054 61.033 61.300 -0.354 0.000 1.129 308 I CB 1.733 39.542 38.000 -0.320 0.000 1.288 308 I HN 0.785 nan 8.210 nan 0.000 0.444 309 A N 5.881 128.368 122.820 -0.555 0.000 2.393 309 A HA 0.773 5.093 4.320 0.000 0.000 0.306 309 A C -1.662 175.684 177.584 -0.397 0.000 1.050 309 A CA -0.532 51.190 52.037 -0.525 0.000 0.724 309 A CB 0.623 19.235 19.000 -0.646 0.000 1.248 309 A HN 0.614 nan 8.150 nan 0.000 0.424 310 W N 0.617 121.717 121.300 -0.334 0.000 2.359 310 W HA 0.634 5.294 4.660 0.000 0.000 0.344 310 W C -0.422 176.082 176.519 -0.024 0.000 1.170 310 W CA 0.392 57.536 57.345 -0.335 0.000 1.296 310 W CB 0.968 29.801 29.460 -1.046 0.000 1.197 310 W HN 0.698 nan 8.180 nan 0.000 0.618 311 Y N -0.782 119.559 120.300 0.068 0.000 2.424 311 Y HA 0.224 4.774 4.550 0.000 0.000 0.323 311 Y C -1.198 174.756 175.900 0.089 0.000 1.174 311 Y CA -2.094 56.049 58.100 0.071 0.000 1.060 311 Y CB 0.410 38.900 38.460 0.049 0.000 1.314 311 Y HN 0.354 nan 8.280 nan 0.000 0.439 312 D N 4.261 124.773 120.400 0.186 0.000 2.402 312 D HA 0.032 4.672 4.640 0.000 0.000 0.235 312 D C 0.715 177.111 176.300 0.159 0.000 1.226 312 D CA 0.183 54.255 54.000 0.120 0.000 0.918 312 D CB 0.502 41.435 40.800 0.221 0.000 1.043 312 D HN 0.825 nan 8.370 nan 0.000 0.506 313 N N 3.334 122.032 118.700 -0.003 0.000 2.348 313 N HA -0.196 4.544 4.740 0.000 0.000 0.185 313 N C 0.831 176.436 175.510 0.160 0.000 1.019 313 N CA 1.000 54.114 53.050 0.107 0.000 0.880 313 N CB 0.136 38.577 38.487 -0.077 0.000 0.965 313 N HN 0.561 nan 8.380 nan 0.000 0.437 314 E N -0.182 120.106 120.200 0.147 0.000 2.057 314 E HA -0.026 4.324 4.350 0.000 0.000 0.191 314 E C 1.703 178.458 176.600 0.259 0.000 0.959 314 E CA 0.074 56.575 56.400 0.169 0.000 0.828 314 E CB -0.256 29.526 29.700 0.136 0.000 0.800 314 E HN 0.337 nan 8.360 nan 0.000 0.460 315 W N 1.767 123.114 121.300 0.078 0.000 2.407 315 W HA -0.061 4.599 4.660 0.000 0.000 0.305 315 W C 2.014 178.600 176.519 0.111 0.000 1.196 315 W CA 1.872 59.261 57.345 0.074 0.000 1.311 315 W CB -0.402 29.077 29.460 0.031 0.000 1.135 315 W HN 0.114 nan 8.180 nan 0.000 0.514 316 G N -0.303 108.694 108.800 0.328 0.000 2.440 316 G HA2 -0.401 3.559 3.960 0.000 0.000 0.218 316 G HA3 -0.401 3.559 3.960 0.000 0.000 0.218 316 G C 1.331 176.306 174.900 0.124 0.000 1.154 316 G CA 1.248 46.474 45.100 0.210 0.000 0.767 316 G HN 0.427 nan 8.290 nan 0.000 0.552 317 Y N 1.912 122.262 120.300 0.083 0.000 2.242 317 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 317 Y C 2.994 178.898 175.900 0.007 0.000 1.137 317 Y CA 1.566 59.703 58.100 0.063 0.000 1.181 317 Y CB -0.117 38.407 38.460 0.106 0.000 0.989 317 Y HN 0.213 nan 8.280 nan 0.000 0.527 318 S N 0.129 115.942 115.700 0.187 0.000 2.402 318 S HA -0.184 4.286 4.470 0.000 0.000 0.229 318 S C 1.800 176.317 174.600 -0.137 0.000 1.021 318 S CA 1.109 59.354 58.200 0.074 0.000 0.974 318 S CB -0.218 62.978 63.200 -0.006 0.000 0.800 318 S HN 0.529 nan 8.310 nan 0.000 0.484 319 Q N 0.739 120.363 119.800 -0.292 0.000 2.170 319 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 319 Q C 2.129 178.019 176.000 -0.183 0.000 0.976 319 Q CA 0.869 56.491 55.803 -0.302 0.000 0.858 319 Q CB -0.200 28.361 28.738 -0.294 0.000 0.907 319 Q HN 0.340 nan 8.270 nan 0.000 0.433 320 R N -0.022 120.358 120.500 -0.200 0.000 2.090 320 R HA -0.015 4.325 4.340 0.000 0.000 0.228 320 R C 2.317 178.489 176.300 -0.213 0.000 1.110 320 R CA 0.513 56.478 56.100 -0.225 0.000 0.973 320 R CB -0.893 29.207 30.300 -0.333 0.000 0.869 320 R HN 0.124 nan 8.270 nan 0.000 0.440 321 V N 0.667 120.460 119.914 -0.201 0.000 2.407 321 V HA -0.181 3.939 4.120 0.000 0.000 0.248 321 V C 2.522 178.666 176.094 0.084 0.000 1.055 321 V CA 1.362 63.627 62.300 -0.058 0.000 1.049 321 V CB -0.406 31.463 31.823 0.075 0.000 0.662 321 V HN 0.001 nan 8.190 nan 0.000 0.455 322 V N 0.239 120.220 119.914 0.112 0.000 2.295 322 V HA -0.262 3.858 4.120 0.000 0.000 0.246 322 V C 2.297 178.386 176.094 -0.009 0.000 1.049 322 V CA 2.241 64.587 62.300 0.076 0.000 1.024 322 V CB -0.692 31.052 31.823 -0.131 0.000 0.648 322 V HN 0.570 nan 8.190 nan 0.000 0.447 323 D N -0.171 120.194 120.400 -0.060 0.000 2.117 323 D HA -0.150 4.490 4.640 0.000 0.000 0.197 323 D C 1.980 178.232 176.300 -0.081 0.000 0.987 323 D CA 1.135 55.093 54.000 -0.070 0.000 0.829 323 D CB -0.307 40.446 40.800 -0.078 0.000 0.961 323 D HN 0.335 nan 8.370 nan 0.000 0.460 324 L N 1.016 122.182 121.223 -0.094 0.000 2.046 324 L HA -0.055 4.285 4.340 0.000 0.000 0.208 324 L C 2.139 178.920 176.870 -0.148 0.000 1.077 324 L CA 1.599 56.356 54.840 -0.139 0.000 0.747 324 L CB -0.767 41.219 42.059 -0.122 0.000 0.896 324 L HN -0.035 nan 8.230 nan 0.000 0.432 325 A N -0.924 121.857 122.820 -0.064 0.000 1.933 325 A HA -0.222 4.098 4.320 0.000 0.000 0.218 325 A C 1.973 179.536 177.584 -0.036 0.000 1.175 325 A CA 1.844 53.864 52.037 -0.029 0.000 0.628 325 A CB -0.819 18.228 19.000 0.079 0.000 0.814 325 A HN 0.499 nan 8.150 nan 0.000 0.444 326 D N -0.042 120.335 120.400 -0.039 0.000 2.144 326 D HA -0.108 4.532 4.640 0.000 0.000 0.199 326 D C 1.757 178.031 176.300 -0.042 0.000 0.984 326 D CA 1.052 55.029 54.000 -0.038 0.000 0.834 326 D CB -0.275 40.499 40.800 -0.044 0.000 0.955 326 D HN 0.541 nan 8.370 nan 0.000 0.465 327 I N -0.042 120.475 120.570 -0.089 0.000 2.252 327 I HA -0.206 3.964 4.170 0.000 0.000 0.245 327 I C 2.288 178.357 176.117 -0.081 0.000 1.102 327 I CA 0.465 61.703 61.300 -0.104 0.000 1.385 327 I CB -0.121 37.758 38.000 -0.201 0.000 1.064 327 I HN -0.099 nan 8.210 nan 0.000 0.414 328 V N 1.186 121.002 119.914 -0.164 0.000 2.332 328 V HA -0.341 3.779 4.120 0.000 0.000 0.248 328 V C 2.702 178.978 176.094 0.304 0.000 1.055 328 V CA 2.154 64.471 62.300 0.027 0.000 1.038 328 V CB -1.008 30.843 31.823 0.046 0.000 0.651 328 V HN 0.513 nan 8.190 nan 0.000 0.450 329 A N 0.134 123.044 122.820 0.151 0.000 1.873 329 A HA -0.231 4.089 4.320 0.000 0.000 0.215 329 A C 2.035 179.703 177.584 0.140 0.000 1.186 329 A CA 2.045 54.153 52.037 0.119 0.000 0.616 329 A CB -0.799 18.197 19.000 -0.006 0.000 0.823 329 A HN 0.689 nan 8.150 nan 0.000 0.442 330 N N -0.474 118.280 118.700 0.090 0.000 2.223 330 N HA -0.097 4.643 4.740 0.000 0.000 0.185 330 N C 0.975 176.545 175.510 0.100 0.000 1.016 330 N CA 1.021 54.114 53.050 0.071 0.000 0.863 330 N CB -0.067 38.442 38.487 0.036 0.000 0.983 330 N HN 0.409 nan 8.380 nan 0.000 0.429 331 K N -0.230 120.265 120.400 0.158 0.000 2.397 331 K HA 0.032 4.352 4.320 0.000 0.000 0.202 331 K C -0.352 176.287 176.600 0.065 0.000 1.022 331 K CA -0.325 56.043 56.287 0.134 0.000 1.141 331 K CB 0.289 32.915 32.500 0.210 0.000 0.857 331 K HN 0.242 nan 8.250 nan 0.000 0.514 332 W N 3.084 124.329 121.300 -0.092 0.000 2.210 332 W HA 0.015 4.675 4.660 0.000 0.000 0.330 332 W C -0.129 176.121 176.519 -0.449 0.000 1.334 332 W CA 0.746 57.903 57.345 -0.313 0.000 1.227 332 W CB 0.460 29.851 29.460 -0.116 0.000 1.178 332 W HN 0.185 nan 8.180 nan 0.000 0.560 333 Q N 0.000 119.134 119.800 -1.110 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.498 55.803 -0.509 0.000 1.022 333 Q CB 0.000 28.466 28.738 -0.454 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481