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 2gt8_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGSFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQC 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.890 175.800 0.150 0.000 0.967 3 F CA 0.000 58.010 58.000 0.017 0.000 1.383 3 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 4 R N 4.006 124.356 120.500 -0.249 0.000 2.486 4 R HA 0.476 4.889 4.340 0.121 0.000 0.286 4 R C -0.332 175.952 176.300 -0.028 0.000 0.999 4 R CA -1.164 54.897 56.100 -0.065 0.000 0.993 4 R CB 1.353 31.610 30.300 -0.072 0.000 1.084 4 R HN 0.339 nan 8.270 nan 0.000 0.487 5 K N 3.814 124.221 120.400 0.012 0.000 2.416 5 K HA 0.076 4.469 4.320 0.121 0.000 0.283 5 K C 0.237 176.727 176.600 -0.184 0.000 1.037 5 K CA 0.208 56.388 56.287 -0.179 0.000 0.995 5 K CB 0.674 32.976 32.500 -0.331 0.000 0.938 5 K HN 0.566 nan 8.250 nan 0.000 0.475 6 M N 0.239 119.712 119.600 -0.212 0.000 2.436 6 M HA 0.574 5.127 4.480 0.121 0.000 0.331 6 M C -0.611 175.505 176.300 -0.306 0.000 1.135 6 M CA -0.555 54.608 55.300 -0.228 0.000 0.987 6 M CB 2.113 34.585 32.600 -0.212 0.000 1.687 6 M HN 0.426 nan 8.290 nan 0.000 0.445 7 A N 2.744 125.413 122.820 -0.251 0.000 2.293 7 A HA 0.766 5.159 4.320 0.121 0.000 0.302 7 A C -0.767 176.669 177.584 -0.246 0.000 1.119 7 A CA -0.635 51.252 52.037 -0.249 0.000 0.823 7 A CB 0.265 19.190 19.000 -0.125 0.000 1.097 7 A HN 0.774 nan 8.150 nan 0.000 0.491 8 F N 0.981 120.904 119.950 -0.046 0.000 2.553 8 F HA 0.291 4.888 4.527 0.117 0.000 0.356 8 F C -1.639 174.251 175.800 0.149 0.000 1.142 8 F CA -0.971 57.068 58.000 0.065 0.000 1.322 8 F CB -0.198 38.871 39.000 0.116 0.000 1.126 8 F HN 0.319 nan 8.300 nan 0.000 0.599 9 P HA 0.039 nan 4.420 nan 0.000 0.266 9 P C 0.027 177.502 177.300 0.292 0.000 1.195 9 P CA 0.160 63.400 63.100 0.232 0.000 0.768 9 P CB 0.624 32.422 31.700 0.162 0.000 0.838 10 S N 0.529 116.364 115.700 0.225 0.000 2.540 10 S HA 0.112 4.655 4.470 0.121 0.000 0.218 10 S C 1.991 176.621 174.600 0.049 0.000 0.977 10 S CA 0.265 58.594 58.200 0.214 0.000 0.918 10 S CB -0.632 62.720 63.200 0.253 0.000 0.806 10 S HN 0.478 nan 8.310 nan 0.000 0.496 11 G N 2.947 111.775 108.800 0.048 0.000 2.529 11 G HA2 -0.272 3.761 3.960 0.121 0.000 0.219 11 G HA3 -0.272 3.761 3.960 0.121 0.000 0.219 11 G C 1.442 176.325 174.900 -0.028 0.000 1.177 11 G CA 1.040 46.148 45.100 0.013 0.000 0.773 11 G HN 0.561 nan 8.290 nan 0.000 0.573 12 K N -0.299 120.065 120.400 -0.060 0.000 2.209 12 K HA 0.005 4.398 4.320 0.121 0.000 0.204 12 K C 2.507 179.045 176.600 -0.102 0.000 1.048 12 K CA 0.993 57.226 56.287 -0.089 0.000 0.940 12 K CB -0.066 32.364 32.500 -0.116 0.000 0.729 12 K HN 0.301 nan 8.250 nan 0.000 0.451 13 V N 0.980 120.782 119.914 -0.187 0.000 2.535 13 V HA -0.131 4.062 4.120 0.121 0.000 0.246 13 V C 1.804 177.870 176.094 -0.047 0.000 1.045 13 V CA 1.306 63.513 62.300 -0.155 0.000 1.058 13 V CB -0.290 31.225 31.823 -0.513 0.000 0.689 13 V HN 0.262 nan 8.190 nan 0.000 0.461 14 E N 1.100 121.284 120.200 -0.026 0.000 2.070 14 E HA -0.214 4.209 4.350 0.121 0.000 0.197 14 E C 2.238 178.855 176.600 0.027 0.000 1.004 14 E CA 1.480 57.892 56.400 0.021 0.000 0.805 14 E CB -0.553 29.167 29.700 0.034 0.000 0.744 14 E HN 0.620 nan 8.360 nan 0.000 0.451 15 G N -0.048 108.757 108.800 0.008 0.000 2.564 15 G HA2 -0.238 3.795 3.960 0.121 0.000 0.216 15 G HA3 -0.238 3.795 3.960 0.121 0.000 0.216 15 G C 1.187 176.090 174.900 0.006 0.000 1.124 15 G CA 0.756 45.859 45.100 0.005 0.000 0.764 15 G HN 0.304 nan 8.290 nan 0.000 0.550 16 C N 0.185 119.492 119.300 0.013 0.000 3.038 16 C HA 0.444 4.977 4.460 0.121 0.000 0.279 16 C C 0.574 175.622 174.990 0.097 0.000 1.276 16 C CA -0.794 58.238 59.018 0.023 0.000 1.697 16 C CB -0.658 27.049 27.740 -0.055 0.000 2.032 16 C HN 0.239 nan 8.230 nan 0.000 0.636 17 M N 2.290 121.941 119.600 0.086 0.000 2.146 17 M HA 0.464 5.017 4.480 0.121 0.000 0.357 17 M C -0.074 176.276 176.300 0.082 0.000 1.261 17 M CA 0.016 55.354 55.300 0.062 0.000 1.106 17 M CB 0.624 33.252 32.600 0.046 0.000 1.612 17 M HN 0.215 nan 8.290 nan 0.000 0.470 18 V N 1.485 121.422 119.914 0.038 0.000 3.158 18 V HA 0.677 4.870 4.120 0.121 0.000 0.311 18 V C -0.911 175.158 176.094 -0.040 0.000 1.181 18 V CA -1.041 61.252 62.300 -0.012 0.000 1.054 18 V CB 2.075 33.844 31.823 -0.091 0.000 1.085 18 V HN 0.829 nan 8.190 nan 0.000 0.446 19 Q N 0.405 120.171 119.800 -0.056 0.000 2.282 19 Q HA 0.741 5.154 4.340 0.121 0.000 0.260 19 Q C -1.604 174.356 176.000 -0.067 0.000 0.964 19 Q CA -0.633 55.140 55.803 -0.049 0.000 0.880 19 Q CB 2.056 30.776 28.738 -0.030 0.000 1.286 19 Q HN 0.798 nan 8.270 nan 0.000 0.445 20 V N 3.049 122.929 119.914 -0.056 0.000 2.495 20 V HA 0.514 4.707 4.120 0.121 0.000 0.298 20 V C -0.539 175.552 176.094 -0.006 0.000 1.031 20 V CA -0.598 61.681 62.300 -0.037 0.000 0.871 20 V CB 1.955 33.749 31.823 -0.048 0.000 0.988 20 V HN 0.845 nan 8.190 nan 0.000 0.432 21 T N 3.322 117.886 114.554 0.016 0.000 2.848 21 T HA 0.433 4.856 4.350 0.121 0.000 0.285 21 T C -0.831 173.869 174.700 0.000 0.000 0.995 21 T CA -0.293 61.810 62.100 0.006 0.000 0.970 21 T CB 1.301 70.165 68.868 -0.007 0.000 0.976 21 T HN 0.677 nan 8.240 nan 0.000 0.441 22 C N 3.414 122.696 119.300 -0.029 0.000 2.344 22 C HA 0.788 5.321 4.460 0.121 0.000 0.326 22 C C 1.421 176.359 174.990 -0.086 0.000 1.201 22 C CA 0.444 59.394 59.018 -0.113 0.000 1.410 22 C CB -0.256 27.396 27.740 -0.147 0.000 2.070 22 C HN 1.288 nan 8.230 nan 0.000 0.445 23 G N 4.300 113.043 108.800 -0.094 0.000 2.596 23 G HA2 -0.334 3.699 3.960 0.121 0.000 0.304 23 G HA3 -0.334 3.699 3.960 0.121 0.000 0.304 23 G C 1.039 175.917 174.900 -0.036 0.000 1.189 23 G CA 1.193 46.255 45.100 -0.064 0.000 0.986 23 G HN 1.241 nan 8.290 nan 0.000 0.548 24 T N -1.563 112.977 114.554 -0.024 0.000 3.107 24 T HA 0.444 4.867 4.350 0.121 0.000 0.249 24 T C 0.920 175.622 174.700 0.003 0.000 1.096 24 T CA 1.521 63.615 62.100 -0.009 0.000 1.012 24 T CB -0.005 68.860 68.868 -0.006 0.000 0.977 24 T HN 0.824 nan 8.240 nan 0.000 0.527 25 T N 2.500 117.057 114.554 0.005 0.000 2.837 25 T HA 0.584 5.006 4.350 0.121 0.000 0.285 25 T C -0.524 174.187 174.700 0.018 0.000 0.984 25 T CA -0.415 61.700 62.100 0.025 0.000 1.049 25 T CB 1.603 70.498 68.868 0.045 0.000 0.947 25 T HN 0.183 nan 8.240 nan 0.000 0.472 26 T N 3.525 118.094 114.554 0.024 0.000 2.952 26 T HA 0.663 5.086 4.350 0.121 0.000 0.305 26 T C -1.119 173.585 174.700 0.006 0.000 1.064 26 T CA -0.743 61.363 62.100 0.010 0.000 1.008 26 T CB 1.096 69.972 68.868 0.013 0.000 1.078 26 T HN 0.531 nan 8.240 nan 0.000 0.459 27 L N 0.337 121.544 121.223 -0.025 0.000 2.503 27 L HA 0.748 5.161 4.340 0.121 0.000 0.248 27 L C -0.719 176.107 176.870 -0.074 0.000 1.126 27 L CA -1.199 53.610 54.840 -0.052 0.000 0.929 27 L CB 0.509 42.518 42.059 -0.084 0.000 1.544 27 L HN 0.311 nan 8.230 nan 0.000 0.404 28 N N -0.092 118.549 118.700 -0.099 0.000 2.530 28 N HA 0.642 5.454 4.740 0.121 0.000 0.277 28 N C -0.321 175.123 175.510 -0.111 0.000 1.168 28 N CA 0.313 53.307 53.050 -0.094 0.000 0.979 28 N CB 1.598 40.025 38.487 -0.101 0.000 1.141 28 N HN 0.996 nan 8.380 nan 0.000 0.459 29 G N -0.112 108.635 108.800 -0.087 0.000 2.658 29 G HA2 0.565 4.598 3.960 0.121 0.000 0.292 29 G HA3 0.565 4.598 3.960 0.121 0.000 0.292 29 G C -1.513 173.356 174.900 -0.053 0.000 1.320 29 G CA -0.443 44.602 45.100 -0.090 0.000 0.933 29 G HN 0.393 nan 8.290 nan 0.000 0.476 30 L N 0.484 121.684 121.223 -0.038 0.000 2.305 30 L HA 0.696 5.109 4.340 0.121 0.000 0.284 30 L C -1.422 175.512 176.870 0.106 0.000 1.013 30 L CA -0.898 53.913 54.840 -0.048 0.000 0.819 30 L CB 1.334 43.239 42.059 -0.257 0.000 1.227 30 L HN 0.566 nan 8.230 nan 0.000 0.417 31 W N 7.875 129.108 121.300 -0.112 0.000 2.291 31 W HA 0.613 5.345 4.660 0.121 0.000 0.312 31 W C -1.848 174.609 176.519 -0.105 0.000 1.061 31 W CA -1.254 56.041 57.345 -0.083 0.000 1.296 31 W CB 0.679 30.096 29.460 -0.072 0.000 1.223 31 W HN 0.352 nan 8.180 nan 0.000 0.421 32 L N 8.125 129.364 121.223 0.028 0.000 2.381 32 L HA 0.288 4.701 4.340 0.121 0.000 0.274 32 L C 0.355 177.190 176.870 -0.059 0.000 0.988 32 L CA -0.852 53.878 54.840 -0.182 0.000 0.824 32 L CB 1.812 43.658 42.059 -0.355 0.000 1.263 32 L HN 0.438 nan 8.230 nan 0.000 0.410 33 D N 1.726 122.048 120.400 -0.129 0.000 3.452 33 D HA -0.275 4.438 4.640 0.121 0.000 0.164 33 D C 0.300 176.607 176.300 0.012 0.000 1.074 33 D CA 1.916 55.888 54.000 -0.046 0.000 1.069 33 D CB -0.281 40.558 40.800 0.064 0.000 0.527 33 D HN 0.929 nan 8.370 nan 0.000 0.558 34 D N 0.605 121.066 120.400 0.102 0.000 2.491 34 D HA 0.151 4.864 4.640 0.121 0.000 0.228 34 D C -0.341 176.043 176.300 0.140 0.000 1.183 34 D CA 0.026 54.138 54.000 0.187 0.000 0.827 34 D CB -0.230 40.636 40.800 0.110 0.000 0.989 34 D HN 0.132 nan 8.370 nan 0.000 0.494 35 T N -0.372 114.263 114.554 0.136 0.000 2.863 35 T HA 0.479 4.902 4.350 0.121 0.000 0.285 35 T C -0.377 174.320 174.700 -0.006 0.000 1.009 35 T CA -0.646 61.426 62.100 -0.047 0.000 0.989 35 T CB 2.483 71.223 68.868 -0.213 0.000 1.004 35 T HN -0.124 nan 8.240 nan 0.000 0.455 36 V N 3.494 123.294 119.914 -0.189 0.000 2.384 36 V HA 0.404 4.597 4.120 0.121 0.000 0.287 36 V C -1.200 174.695 176.094 -0.332 0.000 1.020 36 V CA -0.902 61.303 62.300 -0.158 0.000 0.850 36 V CB 0.693 32.400 31.823 -0.192 0.000 0.987 36 V HN 0.813 nan 8.190 nan 0.000 0.436 37 Y N 4.076 124.301 120.300 -0.125 0.000 2.328 37 Y HA 0.640 5.264 4.550 0.124 0.000 0.337 37 Y C 0.530 176.304 175.900 -0.210 0.000 1.008 37 Y CA -0.460 57.537 58.100 -0.172 0.000 1.129 37 Y CB 1.585 39.920 38.460 -0.208 0.000 1.185 37 Y HN 0.870 nan 8.280 nan 0.000 0.476 38 C N 2.215 121.451 119.300 -0.106 0.000 3.288 38 C HA 0.694 5.227 4.460 0.121 0.000 0.318 38 C C -3.055 171.774 174.990 -0.269 0.000 1.356 38 C CA -2.925 55.975 59.018 -0.195 0.000 1.359 38 C CB 1.811 29.438 27.740 -0.187 0.000 1.688 38 C HN 0.504 nan 8.230 nan 0.000 0.467 39 P HA 0.231 nan 4.420 nan 0.000 0.267 39 P C 0.685 177.763 177.300 -0.370 0.000 1.205 39 P CA 0.076 62.830 63.100 -0.576 0.000 0.765 39 P CB 0.423 31.489 31.700 -1.057 0.000 0.828 40 R N 4.005 124.378 120.500 -0.212 0.000 2.237 40 R HA -0.145 4.267 4.340 0.121 0.000 0.219 40 R C 1.590 177.915 176.300 0.043 0.000 1.080 40 R CA 1.142 57.169 56.100 -0.122 0.000 0.995 40 R CB -0.961 29.203 30.300 -0.226 0.000 0.875 40 R HN 0.626 nan 8.270 nan 0.000 0.462 41 H N 0.013 119.141 119.070 0.096 0.000 2.563 41 H HA 0.042 4.670 4.556 0.120 0.000 0.272 41 H C 1.570 176.989 175.328 0.152 0.000 1.005 41 H CA 0.628 56.841 56.048 0.274 0.000 1.171 41 H CB 0.061 29.979 29.762 0.260 0.000 1.351 41 H HN 0.138 nan 8.280 nan 0.000 0.602 42 V N 2.598 122.498 119.914 -0.024 0.000 2.688 42 V HA -0.214 3.979 4.120 0.121 0.000 0.256 42 V C 2.345 178.496 176.094 0.095 0.000 1.084 42 V CA 1.591 63.912 62.300 0.035 0.000 1.103 42 V CB -0.697 31.109 31.823 -0.028 0.000 0.688 42 V HN 0.667 nan 8.190 nan 0.000 0.480 43 I N -2.430 118.227 120.570 0.146 0.000 3.564 43 I HA 0.121 4.364 4.170 0.121 0.000 0.294 43 I C 0.788 176.939 176.117 0.058 0.000 1.289 43 I CA -0.081 61.269 61.300 0.084 0.000 1.325 43 I CB -0.813 37.258 38.000 0.120 0.000 1.039 43 I HN 0.167 nan 8.210 nan 0.000 0.474 44 C N 2.973 122.340 119.300 0.110 0.000 2.369 44 C HA 0.426 4.959 4.460 0.121 0.000 0.358 44 C C 1.360 176.370 174.990 0.032 0.000 1.274 44 C CA -0.394 58.657 59.018 0.055 0.000 1.935 44 C CB 0.608 28.402 27.740 0.090 0.000 2.431 44 C HN 0.584 nan 8.230 nan 0.000 0.545 45 T N 0.789 115.340 114.554 -0.006 0.000 2.860 45 T HA 0.339 4.762 4.350 0.121 0.000 0.299 45 T C 1.170 175.864 174.700 -0.009 0.000 1.045 45 T CA 0.103 62.197 62.100 -0.010 0.000 1.071 45 T CB 0.898 69.752 68.868 -0.023 0.000 0.985 45 T HN 0.804 nan 8.240 nan 0.000 0.537 46 A N 0.475 123.291 122.820 -0.007 0.000 2.024 46 A HA -0.073 4.320 4.320 0.121 0.000 0.220 46 A C 2.290 179.863 177.584 -0.019 0.000 1.164 46 A CA 1.826 53.857 52.037 -0.010 0.000 0.643 46 A CB -1.002 17.994 19.000 -0.006 0.000 0.806 46 A HN 1.026 nan 8.150 nan 0.000 0.451 47 E N -0.337 119.850 120.200 -0.022 0.000 2.107 47 E HA -0.166 4.257 4.350 0.121 0.000 0.191 47 E C 1.159 177.734 176.600 -0.041 0.000 0.982 47 E CA 0.958 57.341 56.400 -0.028 0.000 0.809 47 E CB -0.022 29.662 29.700 -0.026 0.000 0.756 47 E HN 0.523 nan 8.360 nan 0.000 0.459 48 D N 0.413 120.783 120.400 -0.050 0.000 2.123 48 D HA -0.191 4.522 4.640 0.121 0.000 0.196 48 D C 1.783 178.028 176.300 -0.091 0.000 0.992 48 D CA 0.963 54.914 54.000 -0.082 0.000 0.833 48 D CB -0.198 40.546 40.800 -0.094 0.000 0.954 48 D HN 0.190 nan 8.370 nan 0.000 0.455 49 M N 0.068 119.634 119.600 -0.056 0.000 2.358 49 M HA -0.062 4.491 4.480 0.121 0.000 0.264 49 M C 1.695 177.973 176.300 -0.037 0.000 1.064 49 M CA 0.882 56.158 55.300 -0.040 0.000 1.093 49 M CB -0.133 32.452 32.600 -0.024 0.000 1.401 49 M HN -0.043 nan 8.290 nan 0.000 0.440 50 L N -0.680 120.520 121.223 -0.039 0.000 2.109 50 L HA -0.086 4.327 4.340 0.121 0.000 0.207 50 L C 0.379 177.228 176.870 -0.034 0.000 1.086 50 L CA 0.758 55.581 54.840 -0.030 0.000 0.760 50 L CB -0.220 41.823 42.059 -0.026 0.000 0.910 50 L HN 0.239 nan 8.230 nan 0.000 0.437 51 N N -0.306 118.360 118.700 -0.056 0.000 2.726 51 N HA 0.245 5.058 4.740 0.121 0.000 0.253 51 N C -2.609 172.830 175.510 -0.118 0.000 1.530 51 N CA -0.697 52.314 53.050 -0.064 0.000 0.772 51 N CB 1.044 39.502 38.487 -0.048 0.000 1.220 51 N HN -0.011 nan 8.380 nan 0.000 0.508 52 P HA 0.195 nan 4.420 nan 0.000 0.286 52 P C -0.370 176.727 177.300 -0.338 0.000 1.269 52 P CA -0.333 62.528 63.100 -0.398 0.000 0.787 52 P CB 1.112 32.322 31.700 -0.817 0.000 0.920 53 N N 2.624 121.172 118.700 -0.253 0.000 2.801 53 N HA 0.085 4.898 4.740 0.121 0.000 0.235 53 N C 0.670 176.124 175.510 -0.094 0.000 1.069 53 N CA -0.386 52.592 53.050 -0.120 0.000 0.946 53 N CB -0.320 38.135 38.487 -0.053 0.000 1.212 53 N HN 0.280 nan 8.380 nan 0.000 0.509 54 Y N 1.129 121.456 120.300 0.044 0.000 2.128 54 Y HA -0.247 4.376 4.550 0.123 0.000 0.284 54 Y C 2.250 178.183 175.900 0.054 0.000 1.154 54 Y CA 1.558 59.691 58.100 0.055 0.000 1.149 54 Y CB 0.289 38.789 38.460 0.067 0.000 0.976 54 Y HN 0.522 nan 8.280 nan 0.000 0.505 55 E N 0.299 120.618 120.200 0.198 0.000 2.072 55 E HA -0.222 4.201 4.350 0.121 0.000 0.191 55 E C 1.443 178.100 176.600 0.095 0.000 0.985 55 E CA 1.545 58.024 56.400 0.132 0.000 0.801 55 E CB -0.782 28.976 29.700 0.096 0.000 0.750 55 E HN 0.548 nan 8.360 nan 0.000 0.452 56 D N 1.202 121.641 120.400 0.065 0.000 2.084 56 D HA -0.125 4.588 4.640 0.121 0.000 0.194 56 D C 2.290 178.615 176.300 0.042 0.000 0.990 56 D CA 1.387 55.411 54.000 0.040 0.000 0.826 56 D CB -0.103 40.706 40.800 0.014 0.000 0.971 56 D HN 0.134 nan 8.370 nan 0.000 0.453 57 L N -0.246 120.998 121.223 0.035 0.000 2.079 57 L HA -0.136 4.277 4.340 0.121 0.000 0.210 57 L C 2.434 179.343 176.870 0.066 0.000 1.081 57 L CA 0.506 55.361 54.840 0.024 0.000 0.752 57 L CB -0.393 41.664 42.059 -0.003 0.000 0.896 57 L HN 0.219 nan 8.230 nan 0.000 0.433 58 L N -0.499 120.804 121.223 0.133 0.000 2.095 58 L HA -0.125 4.288 4.340 0.121 0.000 0.204 58 L C 2.258 179.271 176.870 0.239 0.000 1.080 58 L CA 1.289 56.248 54.840 0.198 0.000 0.759 58 L CB -0.237 41.970 42.059 0.247 0.000 0.914 58 L HN 0.054 nan 8.230 nan 0.000 0.439 59 I N -0.490 120.178 120.570 0.162 0.000 2.423 59 I HA -0.250 3.993 4.170 0.121 0.000 0.254 59 I C 2.282 178.470 176.117 0.118 0.000 1.151 59 I CA 1.450 62.829 61.300 0.132 0.000 1.421 59 I CB -0.280 37.762 38.000 0.070 0.000 1.079 59 I HN 0.195 nan 8.210 nan 0.000 0.431 60 R N -0.175 120.374 120.500 0.083 0.000 2.317 60 R HA 0.128 4.541 4.340 0.121 0.000 0.208 60 R C 0.374 176.681 176.300 0.011 0.000 0.914 60 R CA 0.035 56.158 56.100 0.039 0.000 1.060 60 R CB 0.180 30.488 30.300 0.013 0.000 1.015 60 R HN 0.248 nan 8.270 nan 0.000 0.498 61 K N 1.169 121.574 120.400 0.008 0.000 2.118 61 K HA 0.138 4.531 4.320 0.121 0.000 0.267 61 K C 0.159 176.714 176.600 -0.075 0.000 0.991 61 K CA -0.242 55.972 56.287 -0.122 0.000 0.916 61 K CB 1.638 33.963 32.500 -0.292 0.000 1.041 61 K HN -0.030 nan 8.250 nan 0.000 0.455 62 S N 1.309 116.923 115.700 -0.143 0.000 2.652 62 S HA 0.148 4.691 4.470 0.121 0.000 0.270 62 S C 0.826 175.325 174.600 -0.169 0.000 1.243 62 S CA -0.697 57.404 58.200 -0.165 0.000 0.999 62 S CB 0.931 63.952 63.200 -0.298 0.000 0.973 62 S HN 0.510 nan 8.310 nan 0.000 0.544 63 N N 1.596 120.212 118.700 -0.140 0.000 2.166 63 N HA -0.138 4.675 4.740 0.121 0.000 0.186 63 N C 1.559 177.093 175.510 0.040 0.000 1.019 63 N CA 1.682 54.763 53.050 0.051 0.000 0.856 63 N CB -0.718 37.803 38.487 0.056 0.000 0.993 63 N HN 0.864 nan 8.380 nan 0.000 0.426 64 H N -0.950 118.168 119.070 0.080 0.000 2.551 64 H HA 0.180 4.809 4.556 0.122 0.000 0.266 64 H C 1.571 176.883 175.328 -0.025 0.000 0.977 64 H CA 0.894 56.962 56.048 0.033 0.000 1.163 64 H CB -0.141 29.628 29.762 0.011 0.000 1.381 64 H HN 0.188 nan 8.280 nan 0.000 0.581 65 S N 0.594 116.270 115.700 -0.039 0.000 2.515 65 S HA -0.037 4.506 4.470 0.121 0.000 0.231 65 S C 0.365 174.776 174.600 -0.315 0.000 0.987 65 S CA -0.249 57.831 58.200 -0.200 0.000 0.936 65 S CB -0.722 62.265 63.200 -0.354 0.000 0.766 65 S HN 0.131 nan 8.310 nan 0.000 0.528 66 F N 2.009 121.909 119.950 -0.084 0.000 2.411 66 F HA 0.558 5.158 4.527 0.122 0.000 0.355 66 F C -0.092 175.665 175.800 -0.071 0.000 1.117 66 F CA -1.309 56.635 58.000 -0.093 0.000 1.139 66 F CB 1.098 40.023 39.000 -0.124 0.000 1.120 66 F HN 0.068 nan 8.300 nan 0.000 0.493 67 L N 5.767 127.043 121.223 0.089 0.000 2.276 67 L HA 0.632 5.045 4.340 0.121 0.000 0.286 67 L C -1.062 175.805 176.870 -0.005 0.000 1.024 67 L CA -0.397 54.458 54.840 0.025 0.000 0.826 67 L CB 0.868 42.926 42.059 -0.002 0.000 1.211 67 L HN 0.339 nan 8.230 nan 0.000 0.422 68 V N 5.419 125.300 119.914 -0.055 0.000 2.417 68 V HA 0.501 4.694 4.120 0.121 0.000 0.291 68 V C -0.284 175.717 176.094 -0.156 0.000 1.024 68 V CA -0.509 61.714 62.300 -0.128 0.000 0.861 68 V CB 1.535 33.230 31.823 -0.212 0.000 0.985 68 V HN 0.756 nan 8.190 nan 0.000 0.436 69 Q N 2.894 122.610 119.800 -0.140 0.000 2.330 69 Q HA 0.731 5.144 4.340 0.121 0.000 0.269 69 Q C -0.507 175.410 176.000 -0.138 0.000 1.022 69 Q CA -0.538 55.190 55.803 -0.124 0.000 0.796 69 Q CB 2.410 31.109 28.738 -0.065 0.000 1.271 69 Q HN 0.880 nan 8.270 nan 0.000 0.450 70 A N 2.486 125.211 122.820 -0.157 0.000 2.280 70 A HA 0.709 5.102 4.320 0.121 0.000 0.320 70 A C 0.795 178.380 177.584 0.002 0.000 1.366 70 A CA 0.378 52.371 52.037 -0.074 0.000 0.938 70 A CB -0.056 18.885 19.000 -0.097 0.000 1.157 70 A HN 0.922 nan 8.150 nan 0.000 0.536 71 G N 3.341 112.156 108.800 0.025 0.000 2.634 71 G HA2 -0.417 3.616 3.960 0.121 0.000 0.309 71 G HA3 -0.417 3.616 3.960 0.121 0.000 0.309 71 G C 0.767 175.671 174.900 0.006 0.000 1.265 71 G CA 1.029 46.145 45.100 0.026 0.000 0.998 71 G HN 0.855 nan 8.290 nan 0.000 0.551 72 N N -0.235 118.470 118.700 0.009 0.000 2.515 72 N HA 0.250 5.063 4.740 0.121 0.000 0.185 72 N C 0.245 175.747 175.510 -0.013 0.000 1.109 72 N CA 0.285 53.334 53.050 -0.000 0.000 0.903 72 N CB 0.451 38.942 38.487 0.006 0.000 0.969 72 N HN 0.302 nan 8.380 nan 0.000 0.450 73 V N 1.864 121.767 119.914 -0.019 0.000 2.385 73 V HA 0.064 4.257 4.120 0.121 0.000 0.269 73 V C 0.291 176.342 176.094 -0.071 0.000 1.043 73 V CA -0.595 61.688 62.300 -0.028 0.000 0.906 73 V CB 1.177 32.997 31.823 -0.005 0.000 0.995 73 V HN 0.237 nan 8.190 nan 0.000 0.467 74 Q N 4.706 124.469 119.800 -0.062 0.000 2.337 74 Q HA 0.355 4.768 4.340 0.121 0.000 0.270 74 Q C -1.221 174.710 176.000 -0.116 0.000 1.002 74 Q CA -0.124 55.629 55.803 -0.083 0.000 0.888 74 Q CB 0.696 29.404 28.738 -0.050 0.000 1.222 74 Q HN 0.662 nan 8.270 nan 0.000 0.400 75 L N 4.603 125.722 121.223 -0.174 0.000 2.325 75 L HA 0.488 4.901 4.340 0.121 0.000 0.281 75 L C -0.078 176.708 176.870 -0.141 0.000 1.004 75 L CA -0.696 54.016 54.840 -0.214 0.000 0.823 75 L CB 1.594 43.387 42.059 -0.444 0.000 1.236 75 L HN 0.646 nan 8.230 nan 0.000 0.415 76 R N 2.390 122.842 120.500 -0.079 0.000 2.442 76 R HA 0.342 4.755 4.340 0.121 0.000 0.291 76 R C -0.833 175.442 176.300 -0.042 0.000 1.069 76 R CA -0.406 55.674 56.100 -0.033 0.000 1.022 76 R CB 0.988 31.288 30.300 0.000 0.000 0.976 76 R HN 0.408 nan 8.270 nan 0.000 0.443 77 V N 7.613 127.516 119.914 -0.018 0.000 2.530 77 V HA 0.097 4.290 4.120 0.121 0.000 0.282 77 V C 1.121 177.220 176.094 0.007 0.000 1.048 77 V CA 0.044 62.325 62.300 -0.032 0.000 0.997 77 V CB 1.195 33.002 31.823 -0.027 0.000 0.987 77 V HN 0.848 nan 8.190 nan 0.000 0.477 78 I N 1.682 122.244 120.570 -0.013 0.000 4.147 78 I HA 0.725 4.968 4.170 0.121 0.000 0.329 78 I C 0.520 176.631 176.117 -0.010 0.000 1.424 78 I CA -0.056 61.246 61.300 0.004 0.000 1.127 78 I CB 0.768 38.769 38.000 0.003 0.000 1.128 78 I HN 0.619 nan 8.210 nan 0.000 0.417 79 G N 1.584 110.370 108.800 -0.023 0.000 2.579 79 G HA2 0.523 4.556 3.960 0.121 0.000 0.292 79 G HA3 0.523 4.556 3.960 0.121 0.000 0.292 79 G C -1.822 173.045 174.900 -0.055 0.000 1.484 79 G CA -0.478 44.589 45.100 -0.055 0.000 0.813 79 G HN 0.462 nan 8.290 nan 0.000 0.515 80 H N -1.386 117.595 119.070 -0.149 0.000 3.026 80 H HA 0.813 5.441 4.556 0.121 0.000 0.352 80 H C -0.841 174.414 175.328 -0.122 0.000 1.090 80 H CA -0.407 55.511 56.048 -0.216 0.000 1.268 80 H CB 1.499 31.079 29.762 -0.304 0.000 1.816 80 H HN 1.007 nan 8.280 nan 0.000 0.518 81 S N 3.031 118.681 115.700 -0.082 0.000 2.685 81 S HA 0.602 5.145 4.470 0.121 0.000 0.282 81 S C -0.552 174.029 174.600 -0.032 0.000 1.159 81 S CA -1.113 57.048 58.200 -0.064 0.000 0.833 81 S CB 2.784 65.932 63.200 -0.086 0.000 1.151 81 S HN 0.728 nan 8.310 nan 0.000 0.485 82 M N 1.328 120.921 119.600 -0.011 0.000 2.436 82 M HA 0.496 5.049 4.480 0.121 0.000 0.331 82 M C -1.223 175.065 176.300 -0.020 0.000 1.135 82 M CA -0.239 55.053 55.300 -0.013 0.000 0.987 82 M CB 1.881 34.491 32.600 0.016 0.000 1.687 82 M HN 0.845 nan 8.290 nan 0.000 0.445 83 Q N 4.244 124.028 119.800 -0.026 0.000 2.347 83 Q HA 0.307 4.720 4.340 0.121 0.000 0.265 83 Q C -0.474 175.503 176.000 -0.038 0.000 1.024 83 Q CA -0.447 55.348 55.803 -0.014 0.000 0.731 83 Q CB 0.846 29.595 28.738 0.019 0.000 1.245 83 Q HN 1.068 nan 8.270 nan 0.000 0.472 84 N N 1.252 119.929 118.700 -0.037 0.000 1.276 84 N HA -0.309 4.504 4.740 0.121 0.000 0.137 84 N C 0.321 175.780 175.510 -0.085 0.000 0.642 84 N CA 2.111 55.129 53.050 -0.053 0.000 0.986 84 N CB -1.106 37.341 38.487 -0.066 0.000 1.277 84 N HN 0.691 nan 8.380 nan 0.000 0.495 85 C N 1.723 120.953 119.300 -0.116 0.000 2.625 85 C HA 0.452 4.985 4.460 0.121 0.000 0.285 85 C C 0.891 175.838 174.990 -0.073 0.000 1.279 85 C CA -0.447 58.490 59.018 -0.136 0.000 1.698 85 C CB -1.489 26.137 27.740 -0.190 0.000 1.821 85 C HN 0.169 nan 8.230 nan 0.000 0.600 86 L N 0.729 121.904 121.223 -0.081 0.000 2.334 86 L HA 0.539 4.952 4.340 0.121 0.000 0.273 86 L C -0.402 176.419 176.870 -0.081 0.000 1.013 86 L CA -0.490 54.310 54.840 -0.066 0.000 0.816 86 L CB 1.476 43.520 42.059 -0.026 0.000 1.278 86 L HN 0.055 nan 8.230 nan 0.000 0.431 87 L N 2.953 124.110 121.223 -0.110 0.000 2.312 87 L HA 0.454 4.867 4.340 0.121 0.000 0.281 87 L C -0.005 176.747 176.870 -0.197 0.000 1.070 87 L CA -0.502 54.258 54.840 -0.133 0.000 0.805 87 L CB 1.073 43.033 42.059 -0.164 0.000 1.174 87 L HN 0.503 nan 8.230 nan 0.000 0.434 88 R N 4.477 124.842 120.500 -0.226 0.000 2.239 88 R HA 0.499 4.912 4.340 0.121 0.000 0.332 88 R C -1.156 174.947 176.300 -0.329 0.000 0.988 88 R CA -0.543 55.334 56.100 -0.372 0.000 0.859 88 R CB 1.057 31.175 30.300 -0.303 0.000 1.148 88 R HN 0.507 nan 8.270 nan 0.000 0.482 89 L N 4.174 125.171 121.223 -0.376 0.000 2.282 89 L HA 0.370 4.783 4.340 0.121 0.000 0.288 89 L C 0.083 176.802 176.870 -0.252 0.000 1.033 89 L CA -0.981 53.651 54.840 -0.346 0.000 0.807 89 L CB 1.095 42.893 42.059 -0.436 0.000 1.209 89 L HN 0.223 nan 8.230 nan 0.000 0.423 90 K N 3.849 124.141 120.400 -0.180 0.000 2.297 90 K HA 0.368 4.761 4.320 0.121 0.000 0.286 90 K C -0.211 176.332 176.600 -0.094 0.000 1.053 90 K CA -0.291 55.930 56.287 -0.110 0.000 0.940 90 K CB 1.664 34.117 32.500 -0.077 0.000 1.019 90 K HN 0.437 nan 8.250 nan 0.000 0.475 91 V N -1.127 118.751 119.914 -0.060 0.000 3.093 91 V HA 0.326 4.519 4.120 0.121 0.000 0.320 91 V C 0.784 176.884 176.094 0.010 0.000 1.093 91 V CA -0.786 61.478 62.300 -0.059 0.000 1.016 91 V CB 1.548 33.282 31.823 -0.148 0.000 1.096 91 V HN 0.699 nan 8.190 nan 0.000 0.452 92 D N -0.468 119.936 120.400 0.007 0.000 2.336 92 D HA 0.097 4.810 4.640 0.121 0.000 0.229 92 D C 0.418 176.764 176.300 0.077 0.000 1.061 92 D CA 0.183 54.203 54.000 0.034 0.000 0.875 92 D CB -0.080 40.732 40.800 0.020 0.000 0.904 92 D HN 0.631 nan 8.370 nan 0.000 0.525 93 T N -0.258 114.382 114.554 0.143 0.000 2.921 93 T HA 0.381 4.804 4.350 0.121 0.000 0.297 93 T C -0.697 174.226 174.700 0.372 0.000 1.013 93 T CA -0.676 61.563 62.100 0.232 0.000 0.990 93 T CB 1.869 70.904 68.868 0.279 0.000 1.023 93 T HN -0.142 nan 8.240 nan 0.000 0.447 94 S N 3.192 119.013 115.700 0.202 0.000 2.545 94 S HA 0.255 4.798 4.470 0.121 0.000 0.275 94 S C 0.518 175.015 174.600 -0.172 0.000 1.299 94 S CA -0.701 57.538 58.200 0.064 0.000 1.048 94 S CB 0.331 63.527 63.200 -0.008 0.000 0.938 94 S HN 0.662 nan 8.310 nan 0.000 0.496 95 N N 4.058 122.303 118.700 -0.758 0.000 2.434 95 N HA 0.063 4.876 4.740 0.121 0.000 0.268 95 N C -1.396 173.751 175.510 -0.606 0.000 1.256 95 N CA -1.752 50.447 53.050 -1.419 0.000 0.914 95 N CB 0.765 38.086 38.487 -1.943 0.000 1.088 95 N HN 0.264 nan 8.380 nan 0.000 0.478 96 P HA -0.051 nan 4.420 nan 0.000 0.234 96 P C -0.057 177.126 177.300 -0.194 0.000 1.167 96 P CA 1.083 64.059 63.100 -0.206 0.000 0.763 96 P CB 0.306 31.941 31.700 -0.108 0.000 0.835 97 K N -0.751 119.488 120.400 -0.267 0.000 2.440 97 K HA 0.155 4.548 4.320 0.121 0.000 0.206 97 K C 0.085 176.578 176.600 -0.179 0.000 1.025 97 K CA -0.051 56.129 56.287 -0.179 0.000 1.135 97 K CB 0.135 32.553 32.500 -0.138 0.000 0.856 97 K HN -0.039 nan 8.250 nan 0.000 0.502 98 T N 4.412 118.833 114.554 -0.221 0.000 2.829 98 T HA 0.047 4.470 4.350 0.121 0.000 0.293 98 T C -1.931 172.750 174.700 -0.032 0.000 0.970 98 T CA -0.749 61.263 62.100 -0.146 0.000 1.168 98 T CB 0.388 69.184 68.868 -0.121 0.000 0.911 98 T HN 0.160 nan 8.240 nan 0.000 0.535 99 P HA 0.350 nan 4.420 nan 0.000 0.281 99 P C -0.389 176.999 177.300 0.146 0.000 1.281 99 P CA -0.974 62.154 63.100 0.046 0.000 0.811 99 P CB 0.875 32.584 31.700 0.017 0.000 1.154 100 K N 0.551 120.984 120.400 0.056 0.000 2.447 100 K HA 0.109 4.502 4.320 0.121 0.000 0.281 100 K C -0.508 176.147 176.600 0.091 0.000 1.031 100 K CA 0.400 56.701 56.287 0.023 0.000 1.019 100 K CB -0.419 32.057 32.500 -0.040 0.000 0.918 100 K HN 0.505 nan 8.250 nan 0.000 0.476 101 Y N 1.058 121.324 120.300 -0.056 0.000 2.625 101 Y HA 0.547 5.169 4.550 0.120 0.000 0.338 101 Y C -1.239 174.614 175.900 -0.079 0.000 1.123 101 Y CA -1.331 56.747 58.100 -0.037 0.000 1.046 101 Y CB 1.167 39.725 38.460 0.164 0.000 1.299 101 Y HN 0.488 nan 8.280 nan 0.000 0.464 102 K N 0.889 121.314 120.400 0.040 0.000 2.499 102 K HA 0.609 5.002 4.320 0.121 0.000 0.277 102 K C -2.115 174.660 176.600 0.292 0.000 1.025 102 K CA -0.887 55.364 56.287 -0.060 0.000 0.900 102 K CB 2.383 34.838 32.500 -0.074 0.000 1.494 102 K HN 0.739 nan 8.250 nan 0.000 0.442 103 F N 1.436 121.472 119.950 0.143 0.000 2.444 103 F HA 0.449 5.047 4.527 0.119 0.000 0.342 103 F C 0.013 175.854 175.800 0.068 0.000 1.121 103 F CA -1.201 56.877 58.000 0.130 0.000 0.997 103 F CB 2.356 41.397 39.000 0.069 0.000 1.130 103 F HN 0.349 nan 8.300 nan 0.000 0.454 104 V N 1.300 121.367 119.914 0.254 0.000 2.962 104 V HA 0.641 4.833 4.120 0.121 0.000 0.313 104 V C -1.003 175.173 176.094 0.135 0.000 1.099 104 V CA -1.154 61.235 62.300 0.149 0.000 0.971 104 V CB 2.042 33.925 31.823 0.099 0.000 1.028 104 V HN 0.867 nan 8.190 nan 0.000 0.430 105 R N 2.097 122.668 120.500 0.118 0.000 2.338 105 R HA 0.717 5.130 4.340 0.121 0.000 0.317 105 R C -1.216 175.215 176.300 0.217 0.000 0.968 105 R CA -0.669 55.526 56.100 0.158 0.000 0.849 105 R CB 1.524 31.855 30.300 0.052 0.000 1.128 105 R HN 0.852 nan 8.270 nan 0.000 0.448 106 I N 2.422 123.196 120.570 0.340 0.000 2.677 106 I HA 0.148 4.391 4.170 0.121 0.000 0.305 106 I C -0.079 176.196 176.117 0.265 0.000 0.988 106 I CA -0.229 61.200 61.300 0.215 0.000 1.260 106 I CB 1.647 39.694 38.000 0.077 0.000 1.410 106 I HN 0.546 nan 8.210 nan 0.000 0.523 107 Q N 4.857 124.762 119.800 0.175 0.000 2.205 107 Q HA 0.429 4.842 4.340 0.121 0.000 0.249 107 Q C -2.321 173.758 176.000 0.132 0.000 0.948 107 Q CA -2.058 53.853 55.803 0.180 0.000 0.895 107 Q CB 0.573 29.402 28.738 0.151 0.000 1.249 107 Q HN 0.274 nan 8.270 nan 0.000 0.458 108 P HA 0.025 nan 4.420 nan 0.000 0.265 108 P C 0.627 177.946 177.300 0.033 0.000 1.193 108 P CA 1.107 64.230 63.100 0.039 0.000 0.765 108 P CB 0.351 32.026 31.700 -0.041 0.000 0.823 109 G N 1.253 110.054 108.800 0.001 0.000 2.258 109 G HA2 -0.226 3.807 3.960 0.121 0.000 0.233 109 G HA3 -0.226 3.807 3.960 0.121 0.000 0.233 109 G C 0.160 175.065 174.900 0.009 0.000 1.006 109 G CA -0.328 44.766 45.100 -0.010 0.000 0.620 109 G HN 0.572 nan 8.290 nan 0.000 0.511 110 Q N 1.183 121.010 119.800 0.046 0.000 2.368 110 Q HA 0.534 4.947 4.340 0.121 0.000 0.237 110 Q C 0.645 176.697 176.000 0.086 0.000 0.987 110 Q CA 0.570 56.419 55.803 0.076 0.000 0.896 110 Q CB 0.981 29.780 28.738 0.101 0.000 1.241 110 Q HN 0.541 nan 8.270 nan 0.000 0.485 111 T N -1.377 113.228 114.554 0.086 0.000 2.950 111 T HA 0.801 5.224 4.350 0.121 0.000 0.288 111 T C -0.557 174.241 174.700 0.162 0.000 1.035 111 T CA -0.724 61.367 62.100 -0.015 0.000 1.028 111 T CB 0.824 69.638 68.868 -0.090 0.000 1.109 111 T HN 0.547 nan 8.240 nan 0.000 0.514 112 F N -2.257 117.654 119.950 -0.066 0.000 2.807 112 F HA 0.744 5.339 4.527 0.114 0.000 0.316 112 F C -1.031 174.688 175.800 -0.136 0.000 1.162 112 F CA -1.302 56.666 58.000 -0.054 0.000 0.910 112 F CB 0.881 39.851 39.000 -0.049 0.000 1.314 112 F HN 0.586 nan 8.300 nan 0.000 0.454 113 S N 0.738 116.374 115.700 -0.107 0.000 2.565 113 S HA 0.766 5.309 4.470 0.121 0.000 0.290 113 S C -0.983 173.570 174.600 -0.079 0.000 1.150 113 S CA -0.716 57.311 58.200 -0.289 0.000 1.058 113 S CB 1.859 64.721 63.200 -0.563 0.000 1.032 113 S HN 0.547 nan 8.310 nan 0.000 0.510 114 V N 3.440 123.468 119.914 0.191 0.000 2.448 114 V HA 0.358 4.551 4.120 0.121 0.000 0.295 114 V C -0.607 175.803 176.094 0.528 0.000 1.025 114 V CA -0.722 61.862 62.300 0.474 0.000 0.859 114 V CB 1.480 33.662 31.823 0.600 0.000 0.988 114 V HN 0.701 nan 8.190 nan 0.000 0.431 115 L N 5.919 127.495 121.223 0.589 0.000 2.334 115 L HA 0.641 5.054 4.340 0.121 0.000 0.286 115 L C 0.693 177.754 176.870 0.319 0.000 1.108 115 L CA 0.083 55.194 54.840 0.451 0.000 0.875 115 L CB 0.381 42.678 42.059 0.396 0.000 1.246 115 L HN 0.744 nan 8.230 nan 0.000 0.439 116 A N 4.883 127.921 122.820 0.363 0.000 2.454 116 A HA 0.496 4.889 4.320 0.121 0.000 0.260 116 A C -0.201 177.453 177.584 0.117 0.000 1.106 116 A CA -0.266 51.902 52.037 0.217 0.000 0.780 116 A CB -0.173 19.075 19.000 0.413 0.000 1.044 116 A HN 0.795 nan 8.150 nan 0.000 0.498 117 C N 1.367 120.590 119.300 -0.129 0.000 2.634 117 C HA 0.659 5.192 4.460 0.121 0.000 0.313 117 C C -0.903 173.813 174.990 -0.456 0.000 1.198 117 C CA -0.615 58.336 59.018 -0.111 0.000 1.605 117 C CB 0.775 28.479 27.740 -0.059 0.000 2.196 117 C HN 0.785 nan 8.230 nan 0.000 0.486 118 Y N 1.236 121.566 120.300 0.050 0.000 2.328 118 Y HA 0.316 4.939 4.550 0.122 0.000 0.333 118 Y C 0.819 176.735 175.900 0.028 0.000 0.958 118 Y CA -0.251 57.871 58.100 0.036 0.000 1.167 118 Y CB 0.464 38.946 38.460 0.037 0.000 1.151 118 Y HN 0.857 nan 8.280 nan 0.000 0.470 119 N N 2.760 121.507 118.700 0.077 0.000 2.705 119 N HA -0.266 4.547 4.740 0.121 0.000 0.255 119 N C 0.986 176.515 175.510 0.032 0.000 1.008 119 N CA 0.503 53.582 53.050 0.048 0.000 0.742 119 N CB -0.755 37.775 38.487 0.071 0.000 0.906 119 N HN 1.190 nan 8.380 nan 0.000 0.541 120 G N -1.093 107.712 108.800 0.009 0.000 2.225 120 G HA2 -0.343 3.690 3.960 0.121 0.000 0.254 120 G HA3 -0.343 3.690 3.960 0.121 0.000 0.254 120 G C 0.072 174.996 174.900 0.041 0.000 0.988 120 G CA 0.391 45.498 45.100 0.013 0.000 0.625 120 G HN 0.589 nan 8.290 nan 0.000 0.527 121 S N 2.223 117.962 115.700 0.066 0.000 2.422 121 S HA 0.613 5.156 4.470 0.121 0.000 0.298 121 S C -2.309 172.358 174.600 0.111 0.000 1.118 121 S CA -1.235 57.017 58.200 0.086 0.000 1.083 121 S CB 1.219 64.475 63.200 0.093 0.000 0.971 121 S HN 0.140 nan 8.310 nan 0.000 0.478 122 P HA 0.091 nan 4.420 nan 0.000 0.263 122 P C 0.067 177.455 177.300 0.147 0.000 1.195 122 P CA 0.083 63.256 63.100 0.121 0.000 0.762 122 P CB 0.826 32.588 31.700 0.103 0.000 0.799 123 S N 1.991 117.812 115.700 0.202 0.000 2.564 123 S HA 0.465 5.007 4.470 0.121 0.000 0.231 123 S C 0.810 175.511 174.600 0.169 0.000 1.067 123 S CA 0.290 58.616 58.200 0.209 0.000 0.908 123 S CB 0.131 63.528 63.200 0.328 0.000 0.809 123 S HN 0.567 nan 8.310 nan 0.000 0.491 124 G N 0.261 109.176 108.800 0.193 0.000 2.623 124 G HA2 0.548 4.581 3.960 0.121 0.000 0.290 124 G HA3 0.548 4.581 3.960 0.121 0.000 0.290 124 G C -2.186 172.740 174.900 0.045 0.000 1.437 124 G CA -0.331 44.792 45.100 0.039 0.000 0.798 124 G HN 0.530 nan 8.290 nan 0.000 0.488 125 V N -0.015 119.804 119.914 -0.158 0.000 2.735 125 V HA 0.876 5.069 4.120 0.121 0.000 0.310 125 V C -1.673 174.237 176.094 -0.306 0.000 1.061 125 V CA -0.832 61.459 62.300 -0.014 0.000 0.913 125 V CB 1.558 33.459 31.823 0.129 0.000 1.005 125 V HN 0.703 nan 8.190 nan 0.000 0.428 126 Y N 3.937 124.230 120.300 -0.011 0.000 2.477 126 Y HA 0.555 5.178 4.550 0.121 0.000 0.347 126 Y C -0.080 175.654 175.900 -0.277 0.000 0.981 126 Y CA -0.602 57.372 58.100 -0.209 0.000 1.033 126 Y CB 1.889 40.085 38.460 -0.440 0.000 1.245 126 Y HN 0.564 nan 8.280 nan 0.000 0.455 127 Q N 3.086 122.752 119.800 -0.223 0.000 2.230 127 Q HA 0.708 5.121 4.340 0.121 0.000 0.248 127 Q C -0.754 174.976 176.000 -0.450 0.000 0.915 127 Q CA -0.299 55.304 55.803 -0.334 0.000 0.900 127 Q CB 1.732 30.258 28.738 -0.353 0.000 1.229 127 Q HN 0.986 nan 8.270 nan 0.000 0.439 128 C N -0.045 118.910 119.300 -0.575 0.000 3.320 128 C HA 1.001 5.534 4.460 0.121 0.000 0.335 128 C C -1.076 173.512 174.990 -0.671 0.000 1.430 128 C CA -0.519 58.133 59.018 -0.609 0.000 1.271 128 C CB 0.989 28.374 27.740 -0.590 0.000 1.609 128 C HN 0.960 nan 8.230 nan 0.000 0.457 129 A N 0.954 123.485 122.820 -0.482 0.000 2.380 129 A HA 0.820 5.213 4.320 0.121 0.000 0.315 129 A C -0.530 176.922 177.584 -0.220 0.000 1.101 129 A CA -0.476 51.363 52.037 -0.330 0.000 0.771 129 A CB 1.267 20.139 19.000 -0.212 0.000 1.287 129 A HN 1.543 nan 8.150 nan 0.000 0.436 130 M N 2.643 122.216 119.600 -0.044 0.000 2.194 130 M HA 0.285 4.838 4.480 0.121 0.000 0.347 130 M C 0.289 176.564 176.300 -0.041 0.000 1.439 130 M CA -0.101 55.204 55.300 0.008 0.000 1.131 130 M CB -0.020 32.601 32.600 0.035 0.000 1.733 130 M HN 0.606 nan 8.290 nan 0.000 0.467 131 R N 5.546 126.019 120.500 -0.044 0.000 2.738 131 R HA 0.161 4.573 4.340 0.121 0.000 0.268 131 R C -1.786 174.457 176.300 -0.094 0.000 1.062 131 R CA -1.885 54.178 56.100 -0.062 0.000 1.158 131 R CB -0.795 29.480 30.300 -0.041 0.000 1.046 131 R HN 0.482 nan 8.270 nan 0.000 0.493 132 P HA -0.133 nan 4.420 nan 0.000 0.218 132 P C 0.493 177.622 177.300 -0.285 0.000 1.146 132 P CA 1.268 64.276 63.100 -0.154 0.000 0.813 132 P CB 0.121 31.778 31.700 -0.073 0.000 0.778 133 N N -1.114 117.505 118.700 -0.135 0.000 2.421 133 N HA -0.123 4.690 4.740 0.121 0.000 0.201 133 N C -0.078 175.554 175.510 0.203 0.000 1.198 133 N CA -0.042 53.008 53.050 0.001 0.000 0.838 133 N CB -1.526 37.032 38.487 0.118 0.000 1.011 133 N HN 0.317 nan 8.380 nan 0.000 0.463 134 H N -1.801 117.398 119.070 0.216 0.000 2.862 134 H HA -0.159 4.459 4.556 0.104 0.000 0.290 134 H C -0.425 175.124 175.328 0.368 0.000 1.211 134 H CA 1.159 57.389 56.048 0.304 0.000 1.140 134 H CB -2.713 27.278 29.762 0.382 0.000 1.341 134 H HN 0.632 nan 8.280 nan 0.000 0.392 135 T N -1.703 113.015 114.554 0.273 0.000 2.910 135 T HA 0.685 5.108 4.350 0.121 0.000 0.287 135 T C 0.137 174.884 174.700 0.079 0.000 1.050 135 T CA -0.807 61.395 62.100 0.171 0.000 1.011 135 T CB 3.070 71.981 68.868 0.070 0.000 1.195 135 T HN 0.295 nan 8.240 nan 0.000 0.540 136 I N -0.520 120.090 120.570 0.066 0.000 2.498 136 I HA 0.634 4.877 4.170 0.121 0.000 0.290 136 I C -0.667 175.458 176.117 0.014 0.000 1.032 136 I CA -0.806 60.515 61.300 0.036 0.000 1.073 136 I CB 1.739 39.758 38.000 0.032 0.000 1.251 136 I HN 0.691 nan 8.210 nan 0.000 0.426 137 K N 5.049 125.438 120.400 -0.017 0.000 2.098 137 K HA 0.751 5.144 4.320 0.121 0.000 0.257 137 K C -0.211 176.428 176.600 0.065 0.000 0.999 137 K CA -0.239 56.016 56.287 -0.054 0.000 0.924 137 K CB 1.044 33.497 32.500 -0.079 0.000 1.028 137 K HN 1.140 nan 8.250 nan 0.000 0.466 138 G N 0.723 109.541 108.800 0.029 0.000 3.445 138 G HA2 -0.178 3.855 3.960 0.121 0.000 0.686 138 G HA3 -0.178 3.855 3.960 0.121 0.000 0.686 138 G C 0.088 175.257 174.900 0.448 0.000 1.113 138 G CA -0.536 44.666 45.100 0.169 0.000 0.974 138 G HN 0.450 nan 8.290 nan 0.000 0.492 139 S N 1.270 117.109 115.700 0.232 0.000 2.626 139 S HA -0.179 4.364 4.470 0.121 0.000 0.262 139 S C 1.703 176.436 174.600 0.222 0.000 0.974 139 S CA 1.713 60.055 58.200 0.236 0.000 0.971 139 S CB -0.776 62.496 63.200 0.120 0.000 0.752 139 S HN 1.248 nan 8.310 nan 0.000 0.541 140 F N -1.047 118.868 119.950 -0.059 0.000 2.780 140 F HA 0.362 4.960 4.527 0.118 0.000 0.299 140 F C 1.215 176.819 175.800 -0.328 0.000 1.146 140 F CA 0.109 57.895 58.000 -0.356 0.000 1.428 140 F CB -0.180 38.175 39.000 -1.074 0.000 1.115 140 F HN 0.143 nan 8.300 nan 0.000 0.583 141 L N 0.499 121.129 121.223 -0.988 0.000 2.693 141 L HA 0.212 4.625 4.340 0.121 0.000 0.235 141 L C 0.097 176.577 176.870 -0.649 0.000 1.127 141 L CA -0.274 53.811 54.840 -1.258 0.000 0.914 141 L CB -0.350 40.331 42.059 -2.296 0.000 1.193 141 L HN -0.023 nan 8.230 nan 0.000 0.502 142 N N 1.927 120.493 118.700 -0.222 0.000 2.411 142 N HA 0.071 4.884 4.740 0.121 0.000 0.282 142 N C 1.116 176.740 175.510 0.190 0.000 1.322 142 N CA 1.152 54.235 53.050 0.054 0.000 0.943 142 N CB 0.388 38.944 38.487 0.116 0.000 1.266 142 N HN 0.377 nan 8.380 nan 0.000 0.486 143 G N 1.051 109.942 108.800 0.150 0.000 2.131 143 G HA2 -0.262 3.771 3.960 0.121 0.000 0.223 143 G HA3 -0.262 3.771 3.960 0.121 0.000 0.223 143 G C 0.090 174.991 174.900 0.002 0.000 0.990 143 G CA 0.255 45.478 45.100 0.205 0.000 0.671 143 G HN 0.613 nan 8.290 nan 0.000 0.521 144 S N -0.899 114.668 115.700 -0.222 0.000 2.558 144 S HA 0.489 5.032 4.470 0.121 0.000 0.238 144 S C 0.691 175.217 174.600 -0.123 0.000 1.183 144 S CA -0.103 57.830 58.200 -0.445 0.000 1.185 144 S CB -0.151 62.537 63.200 -0.853 0.000 1.003 144 S HN 0.719 nan 8.310 nan 0.000 0.478 145 C N 1.724 121.047 119.300 0.039 0.000 2.550 145 C HA 0.477 5.009 4.460 0.121 0.000 0.406 145 C C 1.973 176.896 174.990 -0.112 0.000 1.366 145 C CA 1.310 60.342 59.018 0.022 0.000 1.712 145 C CB -0.748 26.997 27.740 0.007 0.000 2.613 145 C HN 1.173 nan 8.230 nan 0.000 0.608 146 G N 2.480 111.167 108.800 -0.188 0.000 2.258 146 G HA2 -0.231 3.801 3.960 0.121 0.000 0.233 146 G HA3 -0.231 3.801 3.960 0.121 0.000 0.233 146 G C 0.332 175.156 174.900 -0.127 0.000 1.006 146 G CA 0.229 45.203 45.100 -0.209 0.000 0.620 146 G HN 0.811 nan 8.290 nan 0.000 0.511 147 S N 0.311 115.967 115.700 -0.074 0.000 2.563 147 S HA 0.437 4.980 4.470 0.121 0.000 0.284 147 S C 0.641 175.289 174.600 0.080 0.000 1.331 147 S CA 0.369 58.566 58.200 -0.005 0.000 1.047 147 S CB 1.506 64.680 63.200 -0.045 0.000 0.859 147 S HN 1.636 nan 8.310 nan 0.000 0.514 148 V N 0.312 120.338 119.914 0.187 0.000 2.815 148 V HA 0.995 5.187 4.120 0.121 0.000 0.314 148 V C 0.336 176.771 176.094 0.568 0.000 1.064 148 V CA -0.860 61.617 62.300 0.296 0.000 0.952 148 V CB 1.508 33.463 31.823 0.220 0.000 1.020 148 V HN 0.832 nan 8.190 nan 0.000 0.439 149 G N 2.638 111.791 108.800 0.589 0.000 2.388 149 G HA2 0.828 4.861 3.960 0.121 0.000 0.330 149 G HA3 0.828 4.861 3.960 0.121 0.000 0.330 149 G C -1.177 174.036 174.900 0.522 0.000 1.142 149 G CA -0.646 44.817 45.100 0.605 0.000 0.908 149 G HN 1.461 nan 8.290 nan 0.000 0.473 150 F N -0.570 119.551 119.950 0.286 0.000 2.686 150 F HA 0.634 5.234 4.527 0.122 0.000 0.311 150 F C -0.981 174.870 175.800 0.084 0.000 1.128 150 F CA -1.583 56.454 58.000 0.061 0.000 0.946 150 F CB 1.433 40.342 39.000 -0.153 0.000 1.336 150 F HN 0.314 nan 8.300 nan 0.000 0.457 151 N N 0.932 119.612 118.700 -0.032 0.000 2.328 151 N HA 0.641 5.454 4.740 0.121 0.000 0.299 151 N C -1.573 173.590 175.510 -0.577 0.000 1.179 151 N CA -0.549 52.264 53.050 -0.394 0.000 0.793 151 N CB 2.880 41.275 38.487 -0.155 0.000 1.366 151 N HN 0.623 nan 8.380 nan 0.000 0.493 152 I N 0.663 120.463 120.570 -1.283 0.000 2.406 152 I HA 0.147 4.390 4.170 0.121 0.000 0.290 152 I C -0.513 175.365 176.117 -0.397 0.000 0.999 152 I CA -0.628 60.282 61.300 -0.651 0.000 1.124 152 I CB 1.687 39.420 38.000 -0.445 0.000 1.289 152 I HN 0.296 nan 8.210 nan 0.000 0.441 153 D N 6.316 126.620 120.400 -0.159 0.000 2.472 153 D HA 0.170 4.883 4.640 0.121 0.000 0.234 153 D C 0.450 176.814 176.300 0.107 0.000 1.088 153 D CA -0.293 53.715 54.000 0.013 0.000 0.882 153 D CB 0.287 41.090 40.800 0.006 0.000 1.037 153 D HN 0.557 nan 8.370 nan 0.000 0.520 154 Y N 3.360 123.678 120.300 0.030 0.000 2.698 154 Y HA -0.516 4.106 4.550 0.120 0.000 0.481 154 Y C 0.643 176.551 175.900 0.013 0.000 1.043 154 Y CA 2.835 60.958 58.100 0.038 0.000 3.048 154 Y CB -0.782 37.701 38.460 0.040 0.000 1.026 154 Y HN 0.491 nan 8.280 nan 0.000 0.592 155 D N -0.050 120.142 120.400 -0.347 0.000 2.431 155 D HA 0.214 4.927 4.640 0.121 0.000 0.213 155 D C -0.326 175.876 176.300 -0.164 0.000 1.130 155 D CA 0.614 54.389 54.000 -0.375 0.000 0.834 155 D CB -0.223 40.315 40.800 -0.438 0.000 0.985 155 D HN 0.444 nan 8.370 nan 0.000 0.504 156 C N 1.241 120.478 119.300 -0.105 0.000 2.345 156 C HA 0.655 5.188 4.460 0.121 0.000 0.323 156 C C -0.268 174.643 174.990 -0.131 0.000 1.276 156 C CA -0.488 58.478 59.018 -0.087 0.000 1.543 156 C CB 0.489 28.198 27.740 -0.053 0.000 2.211 156 C HN 0.100 nan 8.230 nan 0.000 0.493 157 V N 6.599 126.418 119.914 -0.158 0.000 2.432 157 V HA 0.319 4.512 4.120 0.121 0.000 0.271 157 V C 0.519 176.427 176.094 -0.309 0.000 1.046 157 V CA 0.265 62.369 62.300 -0.327 0.000 0.945 157 V CB 1.375 32.853 31.823 -0.575 0.000 0.992 157 V HN 0.955 nan 8.190 nan 0.000 0.471 158 S N 5.817 121.368 115.700 -0.249 0.000 2.434 158 S HA 0.544 5.087 4.470 0.121 0.000 0.318 158 S C -0.378 174.183 174.600 -0.064 0.000 1.062 158 S CA -0.367 57.786 58.200 -0.078 0.000 1.116 158 S CB -0.072 63.102 63.200 -0.042 0.000 0.977 158 S HN 0.449 nan 8.310 nan 0.000 0.480 159 F N 1.824 121.920 119.950 0.242 0.000 2.495 159 F HA 0.196 4.794 4.527 0.120 0.000 0.365 159 F C 1.610 177.476 175.800 0.111 0.000 1.090 159 F CA -0.737 57.381 58.000 0.196 0.000 1.235 159 F CB 0.386 39.478 39.000 0.153 0.000 1.119 159 F HN 0.702 nan 8.300 nan 0.000 0.562 160 C N 1.257 120.682 119.300 0.209 0.000 3.931 160 C HA 0.416 4.949 4.460 0.121 0.000 0.378 160 C C -0.501 174.560 174.990 0.118 0.000 1.554 160 C CA -0.698 58.378 59.018 0.097 0.000 1.926 160 C CB -1.048 26.677 27.740 -0.026 0.000 2.837 160 C HN 0.714 nan 8.230 nan 0.000 0.701 161 Y N 1.249 121.498 120.300 -0.086 0.000 2.513 161 Y HA 0.699 5.321 4.550 0.119 0.000 0.340 161 Y C -1.129 174.778 175.900 0.012 0.000 1.055 161 Y CA -1.138 56.917 58.100 -0.075 0.000 1.020 161 Y CB 1.554 39.764 38.460 -0.418 0.000 1.301 161 Y HN 0.290 nan 8.280 nan 0.000 0.453 162 M N 5.812 125.025 119.600 -0.646 0.000 2.327 162 M HA 0.336 4.889 4.480 0.121 0.000 0.298 162 M C -1.879 173.972 176.300 -0.748 0.000 1.065 162 M CA -0.805 54.183 55.300 -0.519 0.000 0.916 162 M CB 1.193 33.596 32.600 -0.328 0.000 1.630 162 M HN 0.966 nan 8.290 nan 0.000 0.442 163 H N 3.104 121.841 119.070 -0.554 0.000 2.722 163 H HA 0.266 4.894 4.556 0.120 0.000 0.328 163 H C -0.185 175.026 175.328 -0.194 0.000 1.067 163 H CA 1.041 56.913 56.048 -0.293 0.000 1.447 163 H CB 0.618 30.329 29.762 -0.086 0.000 1.469 163 H HN 0.703 nan 8.280 nan 0.000 0.544 164 H N 3.126 121.813 119.070 -0.639 0.000 2.408 164 H HA 0.222 4.851 4.556 0.123 0.000 0.271 164 H C -0.050 175.098 175.328 -0.300 0.000 0.957 164 H CA 0.185 56.066 56.048 -0.279 0.000 1.170 164 H CB 0.878 30.623 29.762 -0.029 0.000 1.458 164 H HN 0.445 nan 8.280 nan 0.000 0.491 165 M N 0.304 119.720 119.600 -0.307 0.000 2.578 165 M HA 0.177 4.730 4.480 0.121 0.000 0.276 165 M C -1.347 174.996 176.300 0.071 0.000 1.245 165 M CA -0.379 54.876 55.300 -0.076 0.000 0.871 165 M CB 4.007 36.632 32.600 0.043 0.000 1.722 165 M HN -0.053 nan 8.290 nan 0.000 0.473 166 E N 1.981 122.258 120.200 0.127 0.000 2.191 166 E HA 0.583 5.006 4.350 0.121 0.000 0.278 166 E C -1.631 174.992 176.600 0.038 0.000 0.972 166 E CA -0.447 56.060 56.400 0.179 0.000 0.804 166 E CB 1.216 31.034 29.700 0.196 0.000 1.110 166 E HN 0.572 nan 8.360 nan 0.000 0.394 167 L N 4.997 126.207 121.223 -0.022 0.000 2.416 167 L HA 0.276 4.689 4.340 0.121 0.000 0.262 167 L C -1.592 175.259 176.870 -0.032 0.000 1.093 167 L CA -1.895 52.905 54.840 -0.067 0.000 0.801 167 L CB 0.602 42.572 42.059 -0.147 0.000 1.191 167 L HN 0.504 nan 8.230 nan 0.000 0.459 168 P HA -0.148 nan 4.420 nan 0.000 0.218 168 P C 1.063 178.357 177.300 -0.011 0.000 1.146 168 P CA 1.176 64.272 63.100 -0.007 0.000 0.813 168 P CB -0.056 31.646 31.700 0.002 0.000 0.778 169 T N -5.219 109.323 114.554 -0.020 0.000 3.194 169 T HA 0.311 4.734 4.350 0.121 0.000 0.251 169 T C 1.542 176.213 174.700 -0.047 0.000 1.132 169 T CA 0.384 62.468 62.100 -0.026 0.000 1.028 169 T CB -0.987 67.866 68.868 -0.024 0.000 0.976 169 T HN 0.254 nan 8.240 nan 0.000 0.535 170 G N 1.057 109.826 108.800 -0.051 0.000 2.184 170 G HA2 -0.280 3.753 3.960 0.121 0.000 0.264 170 G HA3 -0.280 3.753 3.960 0.121 0.000 0.264 170 G C 0.248 175.015 174.900 -0.222 0.000 0.975 170 G CA 0.226 45.281 45.100 -0.077 0.000 0.642 170 G HN 1.338 nan 8.290 nan 0.000 0.536 171 V N -1.858 117.920 119.914 -0.228 0.000 3.083 171 V HA 0.783 4.976 4.120 0.121 0.000 0.306 171 V C 0.598 176.505 176.094 -0.311 0.000 1.077 171 V CA -1.225 60.856 62.300 -0.366 0.000 1.073 171 V CB 1.099 32.813 31.823 -0.180 0.000 1.081 171 V HN 0.322 nan 8.190 nan 0.000 0.474 172 H N 1.139 120.244 119.070 0.058 0.000 2.533 172 H HA 0.864 5.492 4.556 0.120 0.000 0.343 172 H C 0.051 175.491 175.328 0.187 0.000 1.160 172 H CA 0.018 56.182 56.048 0.194 0.000 1.218 172 H CB 1.792 31.686 29.762 0.221 0.000 1.566 172 H HN 1.115 nan 8.280 nan 0.000 0.522 173 A N 0.861 123.893 122.820 0.352 0.000 2.435 173 A HA 0.799 5.192 4.320 0.121 0.000 0.304 173 A C -0.016 177.862 177.584 0.490 0.000 1.064 173 A CA -0.004 52.230 52.037 0.327 0.000 0.727 173 A CB 2.074 21.027 19.000 -0.079 0.000 1.284 173 A HN 0.866 nan 8.150 nan 0.000 0.415 174 G N -0.637 108.492 108.800 0.548 0.000 2.561 174 G HA2 0.747 4.780 3.960 0.121 0.000 0.310 174 G HA3 0.747 4.780 3.960 0.121 0.000 0.310 174 G C -0.514 174.227 174.900 -0.265 0.000 1.292 174 G CA 0.352 45.420 45.100 -0.053 0.000 0.811 174 G HN 1.599 nan 8.290 nan 0.000 0.482 175 T N -1.808 112.425 114.554 -0.533 0.000 2.926 175 T HA 0.658 5.081 4.350 0.121 0.000 0.289 175 T C -0.434 174.135 174.700 -0.218 0.000 1.054 175 T CA -0.077 61.702 62.100 -0.536 0.000 1.015 175 T CB 1.920 70.289 68.868 -0.832 0.000 1.167 175 T HN 0.807 nan 8.240 nan 0.000 0.526 176 D N 0.376 120.549 120.400 -0.378 0.000 2.414 176 D HA 0.120 4.833 4.640 0.121 0.000 0.251 176 D C 1.080 177.195 176.300 -0.309 0.000 1.252 176 D CA -1.014 52.853 54.000 -0.222 0.000 0.999 176 D CB 0.200 40.819 40.800 -0.302 0.000 1.093 176 D HN 0.299 nan 8.370 nan 0.000 0.515 177 L N -0.287 120.689 121.223 -0.412 0.000 2.650 177 L HA 0.044 4.457 4.340 0.121 0.000 0.235 177 L C 1.111 177.603 176.870 -0.628 0.000 1.149 177 L CA 0.903 55.272 54.840 -0.785 0.000 0.887 177 L CB -1.142 39.924 42.059 -1.655 0.000 1.021 177 L HN 0.523 nan 8.230 nan 0.000 0.441 178 E N -0.557 119.455 120.200 -0.313 0.000 2.463 178 E HA 0.168 4.591 4.350 0.121 0.000 0.193 178 E C 1.265 177.775 176.600 -0.149 0.000 1.041 178 E CA 0.438 56.751 56.400 -0.146 0.000 0.879 178 E CB 0.444 30.104 29.700 -0.066 0.000 0.997 178 E HN 0.451 nan 8.360 nan 0.000 0.478 179 G N 2.411 111.076 108.800 -0.224 0.000 2.143 179 G HA2 -0.299 3.734 3.960 0.121 0.000 0.249 179 G HA3 -0.299 3.734 3.960 0.121 0.000 0.249 179 G C 0.003 174.737 174.900 -0.278 0.000 0.981 179 G CA 0.011 44.971 45.100 -0.232 0.000 0.665 179 G HN 0.145 nan 8.290 nan 0.000 0.528 180 K N -0.020 120.212 120.400 -0.281 0.000 2.227 180 K HA 0.528 4.921 4.320 0.121 0.000 0.280 180 K C 0.118 176.517 176.600 -0.336 0.000 1.041 180 K CA -0.775 55.369 56.287 -0.238 0.000 0.905 180 K CB 0.878 33.257 32.500 -0.202 0.000 1.068 180 K HN 0.080 nan 8.250 nan 0.000 0.470 181 F N 1.908 121.722 119.950 -0.226 0.000 2.553 181 F HA -0.028 4.569 4.527 0.116 0.000 0.356 181 F C 0.481 176.185 175.800 -0.159 0.000 1.142 181 F CA 0.358 58.273 58.000 -0.141 0.000 1.322 181 F CB 0.287 39.272 39.000 -0.025 0.000 1.126 181 F HN 0.382 nan 8.300 nan 0.000 0.599 182 Y N 1.977 122.451 120.300 0.289 0.000 2.359 182 Y HA 0.457 5.069 4.550 0.103 0.000 0.334 182 Y C 0.797 176.911 175.900 0.356 0.000 1.058 182 Y CA 0.249 58.524 58.100 0.291 0.000 1.244 182 Y CB 0.534 39.221 38.460 0.378 0.000 1.187 182 Y HN 0.844 nan 8.280 nan 0.000 0.510 183 G N 4.223 113.054 108.800 0.052 0.000 2.728 183 G HA2 -0.181 3.852 3.960 0.121 0.000 0.294 183 G HA3 -0.181 3.852 3.960 0.121 0.000 0.294 183 G C -2.275 172.313 174.900 -0.520 0.000 1.342 183 G CA -0.722 44.146 45.100 -0.387 0.000 0.866 183 G HN 0.508 nan 8.290 nan 0.000 0.534 184 P HA 0.263 nan 4.420 nan 0.000 0.255 184 P C 0.205 177.108 177.300 -0.661 0.000 1.301 184 P CA 0.119 62.834 63.100 -0.640 0.000 0.817 184 P CB -0.218 31.170 31.700 -0.521 0.000 1.259 185 F N 1.033 120.826 119.950 -0.261 0.000 2.378 185 F HA 0.312 4.911 4.527 0.120 0.000 0.319 185 F C 1.278 176.516 175.800 -0.937 0.000 1.155 185 F CA -1.005 56.679 58.000 -0.528 0.000 1.157 185 F CB 0.183 38.862 39.000 -0.534 0.000 1.252 185 F HN -0.246 nan 8.300 nan 0.000 0.550 186 V N -1.666 117.888 119.914 -0.600 0.000 2.962 186 V HA 0.509 4.702 4.120 0.121 0.000 0.313 186 V C -0.872 175.033 176.094 -0.315 0.000 1.099 186 V CA -1.100 60.912 62.300 -0.480 0.000 0.971 186 V CB 1.952 33.685 31.823 -0.150 0.000 1.028 186 V HN 0.739 nan 8.190 nan 0.000 0.430 187 D N 2.361 122.782 120.400 0.034 0.000 3.057 187 D HA 0.262 4.975 4.640 0.121 0.000 0.246 187 D C 0.254 176.721 176.300 0.279 0.000 1.238 187 D CA -0.279 53.892 54.000 0.284 0.000 0.949 187 D CB -0.222 40.878 40.800 0.499 0.000 1.086 187 D HN 0.880 nan 8.370 nan 0.000 0.487 188 R N -1.342 119.237 120.500 0.131 0.000 2.799 188 R HA 0.504 4.917 4.340 0.121 0.000 0.270 188 R C -0.927 175.383 176.300 0.017 0.000 1.010 188 R CA -1.109 55.046 56.100 0.090 0.000 0.916 188 R CB 0.648 30.998 30.300 0.082 0.000 1.228 188 R HN -0.110 nan 8.270 nan 0.000 0.469 189 Q N 1.665 121.464 119.800 -0.002 0.000 2.472 189 Q HA 0.284 4.697 4.340 0.121 0.000 0.227 189 Q C -1.159 174.836 176.000 -0.010 0.000 1.156 189 Q CA 0.400 56.193 55.803 -0.017 0.000 0.924 189 Q CB 0.670 29.393 28.738 -0.025 0.000 1.354 189 Q HN 0.721 nan 8.270 nan 0.000 0.525 190 T N 0.927 115.477 114.554 -0.006 0.000 2.671 190 T HA 0.776 5.199 4.350 0.121 0.000 0.300 190 T C -1.432 173.269 174.700 0.002 0.000 1.238 190 T CA -0.198 61.900 62.100 -0.003 0.000 1.020 190 T CB 0.701 69.567 68.868 -0.002 0.000 1.503 190 T HN 0.495 nan 8.240 nan 0.000 0.497 191 A N 1.845 124.667 122.820 0.005 0.000 2.451 191 A HA 0.634 5.027 4.320 0.121 0.000 0.266 191 A C -0.141 177.458 177.584 0.025 0.000 1.119 191 A CA 0.057 52.101 52.037 0.012 0.000 0.786 191 A CB -0.255 18.751 19.000 0.010 0.000 1.061 191 A HN 0.696 nan 8.150 nan 0.000 0.503 192 Q N 0.216 120.042 119.800 0.043 0.000 2.418 192 Q HA 0.693 5.106 4.340 0.121 0.000 0.282 192 Q C -1.118 174.946 176.000 0.107 0.000 1.044 192 Q CA -0.798 55.061 55.803 0.094 0.000 0.813 192 Q CB 2.595 31.411 28.738 0.129 0.000 1.428 192 Q HN 1.015 nan 8.270 nan 0.000 0.402 193 A N 0.690 123.613 122.820 0.171 0.000 2.427 193 A HA 0.798 5.191 4.320 0.121 0.000 0.298 193 A C -0.968 176.779 177.584 0.273 0.000 1.036 193 A CA -0.470 51.657 52.037 0.148 0.000 0.701 193 A CB 1.448 20.502 19.000 0.090 0.000 1.250 193 A HN 0.751 nan 8.150 nan 0.000 0.412 194 A N 1.502 124.453 122.820 0.218 0.000 2.511 194 A HA 0.525 4.918 4.320 0.121 0.000 0.242 194 A C 1.011 178.709 177.584 0.191 0.000 1.069 194 A CA 0.636 52.836 52.037 0.273 0.000 0.763 194 A CB -0.187 18.889 19.000 0.126 0.000 1.001 194 A HN 1.940 nan 8.150 nan 0.000 0.498 195 G N 0.415 109.333 108.800 0.197 0.000 2.588 195 G HA2 0.416 4.449 3.960 0.121 0.000 0.278 195 G HA3 0.416 4.449 3.960 0.121 0.000 0.278 195 G C 0.519 175.470 174.900 0.085 0.000 1.307 195 G CA 0.370 45.539 45.100 0.115 0.000 1.016 195 G HN 0.978 nan 8.290 nan 0.000 0.503 196 T N -0.797 113.791 114.554 0.058 0.000 2.946 196 T HA 0.194 4.617 4.350 0.121 0.000 0.311 196 T C -0.245 174.477 174.700 0.036 0.000 1.063 196 T CA 0.151 62.275 62.100 0.039 0.000 1.139 196 T CB 0.467 69.353 68.868 0.029 0.000 0.994 196 T HN 0.443 nan 8.240 nan 0.000 0.547 197 D N 1.150 121.561 120.400 0.018 0.000 2.326 197 D HA 0.650 5.363 4.640 0.121 0.000 0.248 197 D C -0.189 176.102 176.300 -0.015 0.000 1.001 197 D CA -0.191 53.809 54.000 -0.000 0.000 0.961 197 D CB 1.695 42.487 40.800 -0.014 0.000 1.183 197 D HN 0.733 nan 8.370 nan 0.000 0.502 198 T N -2.088 112.446 114.554 -0.034 0.000 2.901 198 T HA 0.547 4.970 4.350 0.121 0.000 0.293 198 T C -0.230 174.399 174.700 -0.119 0.000 1.084 198 T CA -0.850 61.221 62.100 -0.048 0.000 1.008 198 T CB 1.096 69.957 68.868 -0.011 0.000 1.170 198 T HN 0.177 nan 8.240 nan 0.000 0.509 199 T N 1.725 116.146 114.554 -0.222 0.000 2.884 199 T HA 0.357 4.780 4.350 0.121 0.000 0.298 199 T C 0.454 174.974 174.700 -0.301 0.000 0.998 199 T CA -0.324 61.533 62.100 -0.406 0.000 1.124 199 T CB -0.123 68.175 68.868 -0.950 0.000 0.931 199 T HN 0.496 nan 8.240 nan 0.000 0.531 200 I N 3.866 124.304 120.570 -0.220 0.000 2.293 200 I HA 0.049 4.292 4.170 0.121 0.000 0.299 200 I C 1.738 177.828 176.117 -0.046 0.000 1.153 200 I CA -0.176 61.062 61.300 -0.103 0.000 1.302 200 I CB -0.002 37.949 38.000 -0.081 0.000 1.460 200 I HN 0.730 nan 8.210 nan 0.000 0.552 201 T N 4.663 119.250 114.554 0.054 0.000 2.720 201 T HA -0.211 4.212 4.350 0.121 0.000 0.268 201 T C 1.824 176.639 174.700 0.193 0.000 1.037 201 T CA 1.436 63.697 62.100 0.267 0.000 1.144 201 T CB -0.091 69.034 68.868 0.429 0.000 0.864 201 T HN 0.531 nan 8.240 nan 0.000 0.444 202 L N 1.732 122.992 121.223 0.062 0.000 2.083 202 L HA -0.038 4.375 4.340 0.121 0.000 0.209 202 L C 1.862 178.783 176.870 0.086 0.000 1.083 202 L CA 1.696 56.547 54.840 0.018 0.000 0.752 202 L CB -0.682 41.267 42.059 -0.183 0.000 0.899 202 L HN 0.077 nan 8.230 nan 0.000 0.433 203 N N -0.753 117.994 118.700 0.079 0.000 2.216 203 N HA -0.107 4.706 4.740 0.121 0.000 0.183 203 N C 1.851 177.486 175.510 0.208 0.000 1.017 203 N CA 1.559 54.692 53.050 0.139 0.000 0.861 203 N CB -0.456 38.083 38.487 0.086 0.000 0.986 203 N HN 0.273 nan 8.380 nan 0.000 0.428 204 V N 1.494 121.515 119.914 0.179 0.000 2.358 204 V HA -0.144 4.049 4.120 0.121 0.000 0.246 204 V C 2.327 178.585 176.094 0.273 0.000 1.047 204 V CA 1.095 63.536 62.300 0.235 0.000 1.035 204 V CB -0.588 31.400 31.823 0.275 0.000 0.658 204 V HN 0.215 nan 8.190 nan 0.000 0.452 205 L N 0.377 121.735 121.223 0.224 0.000 2.013 205 L HA -0.223 4.190 4.340 0.121 0.000 0.212 205 L C 2.770 179.796 176.870 0.260 0.000 1.073 205 L CA 1.818 56.767 54.840 0.181 0.000 0.753 205 L CB -0.911 41.245 42.059 0.161 0.000 0.890 205 L HN 0.369 nan 8.230 nan 0.000 0.432 206 A N -0.860 122.126 122.820 0.277 0.000 1.940 206 A HA -0.282 4.111 4.320 0.121 0.000 0.219 206 A C 2.023 179.740 177.584 0.221 0.000 1.176 206 A CA 1.739 53.940 52.037 0.273 0.000 0.631 206 A CB -1.054 18.080 19.000 0.222 0.000 0.814 206 A HN 0.670 nan 8.150 nan 0.000 0.446 207 W N 0.446 121.762 121.300 0.027 0.000 2.467 207 W HA -0.008 4.724 4.660 0.119 0.000 0.275 207 W C 1.586 177.996 176.519 -0.182 0.000 1.239 207 W CA 1.363 58.643 57.345 -0.108 0.000 1.266 207 W CB -0.096 29.366 29.460 0.004 0.000 1.112 207 W HN 0.243 nan 8.180 nan 0.000 0.576 208 L N -0.665 120.519 121.223 -0.064 0.000 2.093 208 L HA -0.223 4.190 4.340 0.121 0.000 0.208 208 L C 2.135 178.866 176.870 -0.231 0.000 1.085 208 L CA 1.068 55.731 54.840 -0.295 0.000 0.755 208 L CB -1.115 40.809 42.059 -0.225 0.000 0.904 208 L HN -0.022 nan 8.230 nan 0.000 0.435 209 Y N 0.235 120.457 120.300 -0.129 0.000 2.200 209 Y HA -0.202 4.420 4.550 0.120 0.000 0.290 209 Y C 2.692 178.429 175.900 -0.272 0.000 1.137 209 Y CA 1.160 59.172 58.100 -0.147 0.000 1.163 209 Y CB -0.671 37.727 38.460 -0.103 0.000 0.988 209 Y HN 0.108 nan 8.280 nan 0.000 0.518 210 A N 0.050 122.708 122.820 -0.269 0.000 1.908 210 A HA -0.198 4.195 4.320 0.121 0.000 0.218 210 A C 2.463 179.667 177.584 -0.634 0.000 1.181 210 A CA 1.987 53.656 52.037 -0.613 0.000 0.627 210 A CB -1.283 17.007 19.000 -1.182 0.000 0.818 210 A HN 0.417 nan 8.150 nan 0.000 0.445 211 A N -0.654 121.781 122.820 -0.643 0.000 1.877 211 A HA -0.032 4.361 4.320 0.121 0.000 0.216 211 A C 2.246 179.702 177.584 -0.214 0.000 1.186 211 A CA 1.847 53.598 52.037 -0.477 0.000 0.620 211 A CB -1.010 17.675 19.000 -0.524 0.000 0.822 211 A HN 0.414 nan 8.150 nan 0.000 0.443 212 V N 0.224 120.049 119.914 -0.147 0.000 2.343 212 V HA -0.280 3.913 4.120 0.121 0.000 0.247 212 V C 2.412 178.426 176.094 -0.134 0.000 1.051 212 V CA 2.081 64.289 62.300 -0.153 0.000 1.036 212 V CB -0.652 31.074 31.823 -0.161 0.000 0.654 212 V HN 0.584 nan 8.190 nan 0.000 0.451 213 I N 0.313 120.799 120.570 -0.139 0.000 2.335 213 I HA -0.220 4.023 4.170 0.121 0.000 0.251 213 I C 1.752 177.793 176.117 -0.126 0.000 1.129 213 I CA 1.428 62.654 61.300 -0.123 0.000 1.402 213 I CB -0.351 37.568 38.000 -0.135 0.000 1.069 213 I HN 0.379 nan 8.210 nan 0.000 0.424 214 N N 0.529 119.129 118.700 -0.167 0.000 2.313 214 N HA 0.081 4.894 4.740 0.121 0.000 0.207 214 N C 1.186 176.643 175.510 -0.089 0.000 1.141 214 N CA 0.880 53.852 53.050 -0.130 0.000 0.830 214 N CB 1.117 39.497 38.487 -0.178 0.000 1.008 214 N HN 0.514 nan 8.380 nan 0.000 0.481 215 G N 0.723 109.471 108.800 -0.087 0.000 2.213 215 G HA2 -0.201 3.832 3.960 0.121 0.000 0.226 215 G HA3 -0.201 3.832 3.960 0.121 0.000 0.226 215 G C -0.259 174.610 174.900 -0.052 0.000 0.992 215 G CA -0.416 44.647 45.100 -0.061 0.000 0.632 215 G HN 0.259 nan 8.290 nan 0.000 0.511 216 D N 0.549 120.920 120.400 -0.049 0.000 2.365 216 D HA 0.578 5.291 4.640 0.121 0.000 0.237 216 D C 1.461 177.652 176.300 -0.183 0.000 1.190 216 D CA -0.129 53.883 54.000 0.020 0.000 0.867 216 D CB 0.636 41.508 40.800 0.120 0.000 1.050 216 D HN 0.495 nan 8.370 nan 0.000 0.491 217 R N 2.388 122.733 120.500 -0.258 0.000 2.469 217 R HA 0.080 4.493 4.340 0.121 0.000 0.250 217 R C 1.929 177.863 176.300 -0.610 0.000 0.909 217 R CA -0.342 55.426 56.100 -0.552 0.000 1.050 217 R CB 0.370 30.486 30.300 -0.307 0.000 1.256 217 R HN 0.562 nan 8.270 nan 0.000 0.550 218 W N 1.943 123.069 121.300 -0.290 0.000 2.331 218 W HA -0.237 4.497 4.660 0.124 0.000 0.291 218 W C 0.786 177.218 176.519 -0.144 0.000 1.214 218 W CA 0.918 58.175 57.345 -0.148 0.000 1.228 218 W CB -0.802 28.650 29.460 -0.012 0.000 1.135 218 W HN 0.042 nan 8.180 nan 0.000 0.537 219 F N 0.480 119.859 119.950 -0.952 0.000 2.797 219 F HA 0.414 5.013 4.527 0.121 0.000 0.302 219 F C 1.017 176.540 175.800 -0.461 0.000 1.130 219 F CA -0.989 56.410 58.000 -1.002 0.000 1.387 219 F CB -1.394 36.698 39.000 -1.513 0.000 1.107 219 F HN -0.344 nan 8.300 nan 0.000 0.577 220 L N 2.721 123.508 121.223 -0.726 0.000 2.499 220 L HA -0.037 4.376 4.340 0.121 0.000 0.281 220 L C 0.687 177.428 176.870 -0.215 0.000 1.234 220 L CA -0.271 54.293 54.840 -0.460 0.000 0.839 220 L CB 0.029 41.824 42.059 -0.440 0.000 1.104 220 L HN 0.344 nan 8.230 nan 0.000 0.500 221 N N 1.830 120.442 118.700 -0.146 0.000 2.492 221 N HA -0.027 4.786 4.740 0.121 0.000 0.260 221 N C 0.270 175.710 175.510 -0.117 0.000 1.215 221 N CA -0.333 52.675 53.050 -0.069 0.000 0.923 221 N CB 1.010 39.481 38.487 -0.027 0.000 1.092 221 N HN 0.458 nan 8.380 nan 0.000 0.448 222 R N 0.516 120.933 120.500 -0.137 0.000 2.237 222 R HA 0.380 4.792 4.340 0.121 0.000 0.195 222 R C -0.505 175.367 176.300 -0.713 0.000 0.956 222 R CA 0.305 56.140 56.100 -0.442 0.000 1.029 222 R CB -0.009 29.976 30.300 -0.526 0.000 0.972 222 R HN 0.599 nan 8.270 nan 0.000 0.493 223 F N -2.073 117.873 119.950 -0.007 0.000 2.613 223 F HA 0.373 4.972 4.527 0.120 0.000 0.314 223 F C 0.619 176.419 175.800 -0.001 0.000 1.075 223 F CA -1.107 56.893 58.000 0.000 0.000 0.945 223 F CB 1.552 40.558 39.000 0.010 0.000 1.310 223 F HN -0.375 nan 8.300 nan 0.000 0.467 224 T N 0.402 115.084 114.554 0.213 0.000 2.868 224 T HA 0.430 4.853 4.350 0.121 0.000 0.292 224 T C -0.423 174.350 174.700 0.121 0.000 1.028 224 T CA 0.234 62.406 62.100 0.119 0.000 1.059 224 T CB 0.757 69.680 68.868 0.093 0.000 0.991 224 T HN 0.726 nan 8.240 nan 0.000 0.531 225 T N 1.247 115.854 114.554 0.088 0.000 2.896 225 T HA 0.614 5.037 4.350 0.121 0.000 0.297 225 T C -0.241 174.505 174.700 0.076 0.000 1.108 225 T CA -0.602 61.554 62.100 0.094 0.000 1.004 225 T CB 1.326 70.276 68.868 0.138 0.000 1.159 225 T HN 0.876 nan 8.240 nan 0.000 0.499 226 T N 2.086 116.690 114.554 0.083 0.000 2.874 226 T HA 0.384 4.807 4.350 0.121 0.000 0.281 226 T C 1.633 176.404 174.700 0.118 0.000 0.994 226 T CA -0.920 61.227 62.100 0.078 0.000 1.015 226 T CB 0.682 69.589 68.868 0.065 0.000 1.028 226 T HN 0.546 nan 8.240 nan 0.000 0.523 227 L N 1.145 122.430 121.223 0.102 0.000 2.042 227 L HA -0.144 4.269 4.340 0.121 0.000 0.210 227 L C 2.650 179.643 176.870 0.205 0.000 1.076 227 L CA 2.011 56.939 54.840 0.147 0.000 0.749 227 L CB -0.692 41.427 42.059 0.100 0.000 0.893 227 L HN 0.922 nan 8.230 nan 0.000 0.432 228 N N -0.374 118.405 118.700 0.132 0.000 2.106 228 N HA -0.220 4.593 4.740 0.121 0.000 0.188 228 N C 1.296 176.864 175.510 0.095 0.000 1.029 228 N CA 1.631 54.743 53.050 0.105 0.000 0.848 228 N CB 0.022 38.550 38.487 0.068 0.000 1.007 228 N HN 0.322 nan 8.380 nan 0.000 0.423 229 D N 0.326 120.782 120.400 0.094 0.000 2.149 229 D HA -0.151 4.562 4.640 0.121 0.000 0.198 229 D C 1.598 177.947 176.300 0.081 0.000 0.990 229 D CA 0.616 54.659 54.000 0.072 0.000 0.839 229 D CB -0.578 40.262 40.800 0.068 0.000 0.948 229 D HN 0.332 nan 8.370 nan 0.000 0.460 230 F N 1.968 121.930 119.950 0.021 0.000 2.095 230 F HA -0.200 4.396 4.527 0.115 0.000 0.298 230 F C 1.866 177.682 175.800 0.028 0.000 1.104 230 F CA 1.323 59.333 58.000 0.017 0.000 1.232 230 F CB -0.237 38.777 39.000 0.024 0.000 0.987 230 F HN -0.141 nan 8.300 nan 0.000 0.475 231 N N 0.807 119.500 118.700 -0.013 0.000 2.244 231 N HA -0.123 4.689 4.740 0.121 0.000 0.183 231 N C 2.081 177.518 175.510 -0.122 0.000 1.016 231 N CA 1.299 54.291 53.050 -0.096 0.000 0.866 231 N CB -0.511 38.035 38.487 0.098 0.000 0.980 231 N HN 0.375 nan 8.380 nan 0.000 0.430 232 L N 0.286 121.469 121.223 -0.066 0.000 2.012 232 L HA -0.159 4.254 4.340 0.121 0.000 0.210 232 L C 2.189 179.016 176.870 -0.073 0.000 1.073 232 L CA 1.008 55.819 54.840 -0.048 0.000 0.748 232 L CB -0.445 41.605 42.059 -0.017 0.000 0.891 232 L HN -0.018 nan 8.230 nan 0.000 0.431 233 V N -0.322 119.522 119.914 -0.118 0.000 2.323 233 V HA -0.226 3.967 4.120 0.121 0.000 0.244 233 V C 2.689 178.745 176.094 -0.064 0.000 1.041 233 V CA 1.655 63.914 62.300 -0.069 0.000 1.025 233 V CB -0.793 30.977 31.823 -0.087 0.000 0.656 233 V HN 0.467 nan 8.190 nan 0.000 0.451 234 A N -0.515 122.095 122.820 -0.351 0.000 1.902 234 A HA -0.254 4.139 4.320 0.121 0.000 0.217 234 A C 2.246 179.821 177.584 -0.015 0.000 1.181 234 A CA 2.228 54.052 52.037 -0.355 0.000 0.623 234 A CB -0.540 18.029 19.000 -0.717 0.000 0.818 234 A HN 0.485 nan 8.150 nan 0.000 0.443 235 M N -1.178 118.406 119.600 -0.027 0.000 2.202 235 M HA -0.185 4.368 4.480 0.121 0.000 0.262 235 M C 2.017 178.335 176.300 0.030 0.000 1.063 235 M CA 1.685 57.006 55.300 0.035 0.000 1.097 235 M CB -0.245 32.361 32.600 0.010 0.000 1.382 235 M HN 0.288 nan 8.290 nan 0.000 0.413 236 K N -0.768 119.630 120.400 -0.003 0.000 2.283 236 K HA -0.123 4.270 4.320 0.121 0.000 0.202 236 K C 0.583 177.031 176.600 -0.252 0.000 1.048 236 K CA 1.058 57.268 56.287 -0.128 0.000 0.948 236 K CB 0.088 32.476 32.500 -0.186 0.000 0.742 236 K HN 0.335 nan 8.250 nan 0.000 0.458 237 Y N 0.005 120.306 120.300 0.001 0.000 2.625 237 Y HA 0.147 4.768 4.550 0.119 0.000 0.285 237 Y C 0.226 176.241 175.900 0.193 0.000 1.168 237 Y CA -0.582 57.562 58.100 0.074 0.000 1.250 237 Y CB -0.018 38.455 38.460 0.023 0.000 1.130 237 Y HN 0.069 nan 8.280 nan 0.000 0.526 238 N N -0.625 118.203 118.700 0.213 0.000 2.741 238 N HA -0.276 4.537 4.740 0.121 0.000 0.250 238 N C -1.166 174.457 175.510 0.189 0.000 1.115 238 N CA 0.385 53.526 53.050 0.153 0.000 0.724 238 N CB -1.724 36.815 38.487 0.087 0.000 1.090 238 N HN 0.303 nan 8.380 nan 0.000 0.558 239 Y N 1.047 121.379 120.300 0.054 0.000 2.301 239 Y HA 0.326 4.948 4.550 0.120 0.000 0.325 239 Y C 1.216 177.146 175.900 0.049 0.000 1.203 239 Y CA -0.492 57.637 58.100 0.048 0.000 1.255 239 Y CB 0.694 39.175 38.460 0.036 0.000 1.232 239 Y HN 0.044 nan 8.280 nan 0.000 0.501 240 E N 5.125 125.427 120.200 0.171 0.000 2.392 240 E HA 0.069 4.492 4.350 0.121 0.000 0.264 240 E C -2.212 174.520 176.600 0.220 0.000 1.024 240 E CA -1.621 54.875 56.400 0.161 0.000 0.903 240 E CB 0.307 30.097 29.700 0.149 0.000 0.963 240 E HN 0.297 nan 8.360 nan 0.000 0.432 241 P HA 0.044 nan 4.420 nan 0.000 0.272 241 P C -0.748 176.723 177.300 0.286 0.000 1.223 241 P CA -0.321 62.900 63.100 0.202 0.000 0.784 241 P CB 0.594 32.373 31.700 0.131 0.000 0.923 242 L N 1.885 123.315 121.223 0.344 0.000 2.265 242 L HA 0.347 4.760 4.340 0.121 0.000 0.289 242 L C 0.740 177.734 176.870 0.206 0.000 1.033 242 L CA -0.074 54.992 54.840 0.376 0.000 0.814 242 L CB 0.847 43.145 42.059 0.398 0.000 1.203 242 L HN 0.405 nan 8.230 nan 0.000 0.423 243 T N 1.725 116.314 114.554 0.058 0.000 2.788 243 T HA 0.092 4.515 4.350 0.121 0.000 0.287 243 T C 0.985 175.705 174.700 0.033 0.000 1.007 243 T CA -0.055 62.023 62.100 -0.036 0.000 1.005 243 T CB 1.197 69.933 68.868 -0.220 0.000 1.012 243 T HN 0.707 nan 8.240 nan 0.000 0.530 244 Q N 0.684 120.498 119.800 0.023 0.000 2.152 244 Q HA -0.133 4.280 4.340 0.121 0.000 0.206 244 Q C 1.548 177.576 176.000 0.046 0.000 0.985 244 Q CA 2.370 58.194 55.803 0.036 0.000 0.863 244 Q CB -0.493 28.260 28.738 0.025 0.000 0.904 244 Q HN 0.758 nan 8.270 nan 0.000 0.422 245 D N -1.722 118.693 120.400 0.025 0.000 2.194 245 D HA -0.082 4.631 4.640 0.121 0.000 0.204 245 D C 1.589 177.976 176.300 0.145 0.000 0.964 245 D CA 0.858 54.891 54.000 0.054 0.000 0.846 245 D CB -0.258 40.553 40.800 0.018 0.000 0.962 245 D HN 0.557 nan 8.370 nan 0.000 0.490 246 H N 0.042 119.148 119.070 0.060 0.000 2.321 246 H HA -0.062 4.543 4.556 0.082 0.000 0.300 246 H C 2.236 177.597 175.328 0.055 0.000 1.087 246 H CA 0.672 56.761 56.048 0.068 0.000 1.319 246 H CB 0.261 30.074 29.762 0.085 0.000 1.379 246 H HN -0.092 nan 8.280 nan 0.000 0.501 247 V N 1.301 121.324 119.914 0.182 0.000 2.282 247 V HA -0.290 3.903 4.120 0.121 0.000 0.249 247 V C 1.696 177.830 176.094 0.066 0.000 1.057 247 V CA 2.099 64.454 62.300 0.092 0.000 1.032 247 V CB -0.326 31.533 31.823 0.059 0.000 0.645 247 V HN 0.504 nan 8.190 nan 0.000 0.447 248 D N -0.360 120.081 120.400 0.068 0.000 2.178 248 D HA -0.088 4.624 4.640 0.121 0.000 0.202 248 D C 1.968 178.296 176.300 0.046 0.000 0.974 248 D CA 1.086 55.114 54.000 0.047 0.000 0.841 248 D CB -0.226 40.602 40.800 0.047 0.000 0.953 248 D HN 0.429 nan 8.370 nan 0.000 0.478 249 I N 0.470 121.085 120.570 0.075 0.000 2.530 249 I HA -0.210 4.033 4.170 0.121 0.000 0.257 249 I C 1.997 178.129 176.117 0.024 0.000 1.179 249 I CA 0.613 61.955 61.300 0.069 0.000 1.440 249 I CB -0.019 38.042 38.000 0.101 0.000 1.087 249 I HN -0.031 nan 8.210 nan 0.000 0.440 250 L N 0.105 121.330 121.223 0.004 0.000 2.554 250 L HA 0.061 4.473 4.340 0.121 0.000 0.226 250 L C 2.487 179.265 176.870 -0.154 0.000 1.137 250 L CA 0.328 55.120 54.840 -0.080 0.000 0.863 250 L CB -0.745 41.305 42.059 -0.014 0.000 0.985 250 L HN 0.276 nan 8.230 nan 0.000 0.451 251 G N 1.837 110.592 108.800 -0.075 0.000 2.631 251 G HA2 -0.268 3.765 3.960 0.121 0.000 0.219 251 G HA3 -0.268 3.765 3.960 0.121 0.000 0.219 251 G C -0.647 174.183 174.900 -0.117 0.000 1.214 251 G CA 0.981 46.036 45.100 -0.074 0.000 0.785 251 G HN 0.312 nan 8.290 nan 0.000 0.596 252 P HA -0.035 nan 4.420 nan 0.000 0.216 252 P C 2.083 179.267 177.300 -0.194 0.000 1.150 252 P CA 0.729 63.758 63.100 -0.119 0.000 0.837 252 P CB -0.135 31.513 31.700 -0.087 0.000 0.786 253 L N -1.119 119.912 121.223 -0.319 0.000 2.093 253 L HA -0.125 4.288 4.340 0.121 0.000 0.208 253 L C 2.628 179.132 176.870 -0.611 0.000 1.085 253 L CA 1.536 56.066 54.840 -0.518 0.000 0.755 253 L CB -0.932 40.648 42.059 -0.798 0.000 0.904 253 L HN 0.066 nan 8.230 nan 0.000 0.435 254 S N -0.158 115.206 115.700 -0.561 0.000 2.356 254 S HA -0.203 4.340 4.470 0.121 0.000 0.223 254 S C 2.143 176.689 174.600 -0.091 0.000 1.032 254 S CA 1.323 59.392 58.200 -0.218 0.000 1.005 254 S CB -0.077 63.062 63.200 -0.100 0.000 0.867 254 S HN 0.434 nan 8.310 nan 0.000 0.449 255 A N 1.694 124.449 122.820 -0.108 0.000 1.877 255 A HA -0.179 4.214 4.320 0.121 0.000 0.216 255 A C 2.190 179.738 177.584 -0.060 0.000 1.186 255 A CA 1.822 53.820 52.037 -0.066 0.000 0.620 255 A CB -0.968 17.994 19.000 -0.064 0.000 0.822 255 A HN 0.882 nan 8.150 nan 0.000 0.443 256 Q N -0.425 119.324 119.800 -0.084 0.000 2.378 256 Q HA -0.079 4.334 4.340 0.121 0.000 0.205 256 Q C 1.475 177.449 176.000 -0.044 0.000 0.954 256 Q CA 1.763 57.526 55.803 -0.066 0.000 0.901 256 Q CB -0.497 28.194 28.738 -0.080 0.000 0.981 256 Q HN 0.622 nan 8.270 nan 0.000 0.483 257 T N -5.022 109.518 114.554 -0.022 0.000 2.990 257 T HA 0.391 4.814 4.350 0.121 0.000 0.249 257 T C 1.456 176.163 174.700 0.012 0.000 1.039 257 T CA 0.467 62.579 62.100 0.019 0.000 1.036 257 T CB 0.547 69.493 68.868 0.131 0.000 0.994 257 T HN 0.535 nan 8.240 nan 0.000 0.489 258 G N 1.642 110.449 108.800 0.012 0.000 2.179 258 G HA2 -0.203 3.830 3.960 0.121 0.000 0.260 258 G HA3 -0.203 3.830 3.960 0.121 0.000 0.260 258 G C -0.021 174.891 174.900 0.019 0.000 0.977 258 G CA 0.163 45.264 45.100 0.003 0.000 0.641 258 G HN 0.661 nan 8.290 nan 0.000 0.533 259 I N 1.851 122.469 120.570 0.079 0.000 2.307 259 I HA 0.581 4.824 4.170 0.121 0.000 0.289 259 I C 1.047 177.247 176.117 0.139 0.000 1.021 259 I CA -0.356 60.987 61.300 0.073 0.000 1.224 259 I CB 1.433 39.436 38.000 0.005 0.000 1.376 259 I HN 0.304 nan 8.210 nan 0.000 0.470 260 A N 5.618 128.472 122.820 0.058 0.000 2.520 260 A HA 0.148 4.541 4.320 0.121 0.000 0.235 260 A C 1.394 179.034 177.584 0.093 0.000 1.065 260 A CA -0.231 51.841 52.037 0.058 0.000 0.764 260 A CB 0.376 19.386 19.000 0.017 0.000 1.002 260 A HN 0.648 nan 8.150 nan 0.000 0.502 261 V N 2.771 122.746 119.914 0.101 0.000 2.287 261 V HA -0.277 3.915 4.120 0.121 0.000 0.248 261 V C 2.429 178.524 176.094 0.002 0.000 1.053 261 V CA 2.393 64.761 62.300 0.114 0.000 1.027 261 V CB -0.992 30.871 31.823 0.067 0.000 0.646 261 V HN 0.820 nan 8.190 nan 0.000 0.447 262 L N -0.284 120.924 121.223 -0.025 0.000 2.191 262 L HA -0.179 4.233 4.340 0.121 0.000 0.212 262 L C 2.324 179.157 176.870 -0.061 0.000 1.103 262 L CA 1.316 56.117 54.840 -0.065 0.000 0.769 262 L CB -0.631 41.411 42.059 -0.028 0.000 0.908 262 L HN 0.368 nan 8.230 nan 0.000 0.438 263 D N -0.479 119.897 120.400 -0.040 0.000 2.117 263 D HA -0.213 4.500 4.640 0.121 0.000 0.197 263 D C 2.111 178.355 176.300 -0.092 0.000 0.987 263 D CA 1.264 55.232 54.000 -0.053 0.000 0.829 263 D CB 0.040 40.809 40.800 -0.052 0.000 0.961 263 D HN 0.191 nan 8.370 nan 0.000 0.460 264 M N 0.281 119.805 119.600 -0.127 0.000 2.175 264 M HA -0.095 4.458 4.480 0.121 0.000 0.264 264 M C 2.121 178.323 176.300 -0.163 0.000 1.063 264 M CA 1.000 56.179 55.300 -0.203 0.000 1.119 264 M CB -0.381 31.982 32.600 -0.395 0.000 1.377 264 M HN 0.019 nan 8.290 nan 0.000 0.415 265 C N -0.288 118.873 119.300 -0.232 0.000 2.413 265 C HA -0.136 4.397 4.460 0.121 0.000 0.276 265 C C 2.853 177.792 174.990 -0.085 0.000 1.248 265 C CA 0.960 59.704 59.018 -0.456 0.000 1.742 265 C CB -1.800 25.427 27.740 -0.854 0.000 2.017 265 C HN 0.699 nan 8.230 nan 0.000 0.481 266 A N 0.704 123.513 122.820 -0.019 0.000 1.883 266 A HA -0.041 4.352 4.320 0.121 0.000 0.217 266 A C 2.396 180.023 177.584 0.073 0.000 1.186 266 A CA 2.443 54.525 52.037 0.075 0.000 0.624 266 A CB -1.076 17.960 19.000 0.059 0.000 0.822 266 A HN 0.610 nan 8.150 nan 0.000 0.444 267 A N -0.586 122.246 122.820 0.019 0.000 1.883 267 A HA -0.075 4.318 4.320 0.121 0.000 0.217 267 A C 2.166 179.767 177.584 0.029 0.000 1.186 267 A CA 1.891 53.944 52.037 0.027 0.000 0.624 267 A CB -0.715 18.299 19.000 0.024 0.000 0.822 267 A HN 0.781 nan 8.150 nan 0.000 0.444 268 L N 0.109 121.350 121.223 0.030 0.000 1.989 268 L HA -0.171 4.242 4.340 0.121 0.000 0.211 268 L C 2.309 179.170 176.870 -0.014 0.000 1.071 268 L CA 2.778 57.633 54.840 0.025 0.000 0.749 268 L CB -0.737 41.395 42.059 0.122 0.000 0.890 268 L HN 0.486 nan 8.230 nan 0.000 0.431 269 K N -0.463 120.000 120.400 0.105 0.000 2.059 269 K HA -0.266 4.127 4.320 0.121 0.000 0.212 269 K C 1.945 178.512 176.600 -0.056 0.000 1.050 269 K CA 2.302 58.590 56.287 0.000 0.000 0.927 269 K CB -0.175 32.418 32.500 0.154 0.000 0.714 269 K HN 0.559 nan 8.250 nan 0.000 0.447 270 E N 0.409 120.619 120.200 0.017 0.000 2.107 270 E HA -0.132 4.291 4.350 0.121 0.000 0.191 270 E C 2.141 178.742 176.600 0.002 0.000 0.982 270 E CA 0.840 57.263 56.400 0.038 0.000 0.809 270 E CB -0.009 29.763 29.700 0.121 0.000 0.756 270 E HN 0.281 nan 8.360 nan 0.000 0.459 271 L N 0.691 121.899 121.223 -0.026 0.000 2.046 271 L HA -0.216 4.197 4.340 0.121 0.000 0.208 271 L C 2.379 179.174 176.870 -0.126 0.000 1.077 271 L CA 1.008 55.823 54.840 -0.042 0.000 0.747 271 L CB -0.292 41.724 42.059 -0.072 0.000 0.896 271 L HN 0.196 nan 8.230 nan 0.000 0.432 272 L N -1.070 119.978 121.223 -0.292 0.000 2.083 272 L HA -0.238 4.175 4.340 0.121 0.000 0.209 272 L C 2.575 179.133 176.870 -0.520 0.000 1.083 272 L CA 1.333 55.810 54.840 -0.605 0.000 0.752 272 L CB -0.387 41.043 42.059 -1.049 0.000 0.899 272 L HN 0.366 nan 8.230 nan 0.000 0.433 273 Q N -0.758 118.879 119.800 -0.272 0.000 2.204 273 Q HA -0.034 4.379 4.340 0.121 0.000 0.198 273 Q C 1.634 177.641 176.000 0.012 0.000 0.946 273 Q CA 0.876 56.641 55.803 -0.064 0.000 0.859 273 Q CB 0.224 28.947 28.738 -0.025 0.000 0.946 273 Q HN 0.505 nan 8.270 nan 0.000 0.474 274 N N -0.685 118.024 118.700 0.015 0.000 2.368 274 N HA 0.120 4.933 4.740 0.121 0.000 0.178 274 N C 0.509 176.066 175.510 0.078 0.000 1.076 274 N CA 1.045 54.132 53.050 0.063 0.000 0.889 274 N CB 1.229 39.773 38.487 0.095 0.000 1.040 274 N HN 0.209 nan 8.380 nan 0.000 0.463 275 G N 1.023 109.864 108.800 0.069 0.000 2.746 275 G HA2 -0.229 3.804 3.960 0.121 0.000 0.685 275 G HA3 -0.229 3.804 3.960 0.121 0.000 0.685 275 G C 0.527 175.529 174.900 0.171 0.000 1.350 275 G CA -0.082 45.073 45.100 0.093 0.000 0.837 275 G HN 0.070 nan 8.290 nan 0.000 0.564 276 M N 0.316 120.024 119.600 0.180 0.000 2.388 276 M HA 0.094 4.647 4.480 0.121 0.000 0.265 276 M C 1.241 177.597 176.300 0.093 0.000 1.088 276 M CA 1.198 56.654 55.300 0.259 0.000 1.134 276 M CB -0.345 32.415 32.600 0.267 0.000 1.384 276 M HN 0.775 nan 8.290 nan 0.000 0.447 277 N N 1.120 119.858 118.700 0.062 0.000 2.725 277 N HA -0.196 4.617 4.740 0.121 0.000 0.251 277 N C 0.599 176.094 175.510 -0.026 0.000 1.031 277 N CA -0.012 53.047 53.050 0.014 0.000 0.720 277 N CB -1.598 36.894 38.487 0.007 0.000 0.930 277 N HN 0.686 nan 8.380 nan 0.000 0.543 278 G N -1.186 107.609 108.800 -0.009 0.000 2.241 278 G HA2 -0.379 3.653 3.960 0.121 0.000 0.244 278 G HA3 -0.379 3.653 3.960 0.121 0.000 0.244 278 G C 0.318 175.186 174.900 -0.053 0.000 0.998 278 G CA 0.481 45.566 45.100 -0.024 0.000 0.621 278 G HN 0.519 nan 8.290 nan 0.000 0.519 279 R N 0.957 121.389 120.500 -0.113 0.000 2.637 279 R HA 0.567 4.979 4.340 0.121 0.000 0.269 279 R C 0.593 176.898 176.300 0.008 0.000 1.089 279 R CA 0.624 56.596 56.100 -0.214 0.000 1.177 279 R CB 0.506 30.392 30.300 -0.691 0.000 1.091 279 R HN 0.409 nan 8.270 nan 0.000 0.540 280 T N -1.596 112.996 114.554 0.064 0.000 2.887 280 T HA 0.609 5.032 4.350 0.121 0.000 0.288 280 T C -0.066 174.870 174.700 0.392 0.000 1.021 280 T CA -0.838 61.388 62.100 0.211 0.000 1.000 280 T CB 1.106 70.055 68.868 0.136 0.000 1.034 280 T HN 0.327 nan 8.240 nan 0.000 0.467 281 I N 2.886 123.651 120.570 0.325 0.000 2.389 281 I HA 0.346 4.589 4.170 0.121 0.000 0.288 281 I C 0.228 176.367 176.117 0.037 0.000 0.999 281 I CA -1.028 60.355 61.300 0.139 0.000 1.129 281 I CB 1.397 39.304 38.000 -0.155 0.000 1.288 281 I HN 0.769 nan 8.210 nan 0.000 0.444 282 L N 6.668 127.860 121.223 -0.051 0.000 3.717 282 L HA -0.257 4.156 4.340 0.121 0.000 0.414 282 L C 1.194 178.145 176.870 0.135 0.000 1.228 282 L CA 0.674 55.490 54.840 -0.039 0.000 0.918 282 L CB -1.570 40.339 42.059 -0.250 0.000 1.865 282 L HN 1.142 nan 8.230 nan 0.000 0.922 283 G N -0.271 108.608 108.800 0.132 0.000 2.233 283 G HA2 -0.344 3.689 3.960 0.121 0.000 0.270 283 G HA3 -0.344 3.689 3.960 0.121 0.000 0.270 283 G C 0.255 175.258 174.900 0.173 0.000 1.011 283 G CA 0.901 46.083 45.100 0.137 0.000 0.762 283 G HN 0.761 nan 8.290 nan 0.000 0.511 284 S N -1.366 114.482 115.700 0.245 0.000 2.532 284 S HA 0.699 5.242 4.470 0.121 0.000 0.301 284 S C 1.321 176.055 174.600 0.223 0.000 1.083 284 S CA 0.687 59.036 58.200 0.248 0.000 1.025 284 S CB 1.572 64.990 63.200 0.364 0.000 1.056 284 S HN 0.942 nan 8.310 nan 0.000 0.494 285 T N 1.187 115.829 114.554 0.146 0.000 3.107 285 T HA 0.298 4.721 4.350 0.121 0.000 0.249 285 T C 0.442 175.204 174.700 0.103 0.000 1.096 285 T CA 0.043 62.216 62.100 0.123 0.000 1.012 285 T CB -0.975 67.940 68.868 0.078 0.000 0.977 285 T HN 0.663 nan 8.240 nan 0.000 0.527 286 I N -1.873 118.743 120.570 0.077 0.000 2.892 286 I HA 0.629 4.872 4.170 0.121 0.000 0.306 286 I C -0.989 175.050 176.117 -0.131 0.000 1.078 286 I CA -1.901 59.397 61.300 -0.003 0.000 1.032 286 I CB 1.659 39.635 38.000 -0.041 0.000 1.229 286 I HN -0.144 nan 8.210 nan 0.000 0.435 287 L N 3.070 124.195 121.223 -0.164 0.000 2.313 287 L HA 0.420 4.833 4.340 0.121 0.000 0.282 287 L C 0.087 176.602 176.870 -0.592 0.000 1.092 287 L CA -0.120 54.508 54.840 -0.353 0.000 0.831 287 L CB 0.449 42.496 42.059 -0.021 0.000 1.159 287 L HN 0.679 nan 8.230 nan 0.000 0.442 288 E N 3.027 122.484 120.200 -1.238 0.000 2.283 288 E HA 0.072 4.495 4.350 0.121 0.000 0.278 288 E C -0.120 176.233 176.600 -0.412 0.000 1.027 288 E CA -0.371 55.507 56.400 -0.870 0.000 0.843 288 E CB 1.017 29.948 29.700 -1.283 0.000 1.062 288 E HN 0.561 nan 8.360 nan 0.000 0.401 289 D N 3.103 123.359 120.400 -0.240 0.000 2.513 289 D HA 0.013 4.726 4.640 0.121 0.000 0.222 289 D C -0.311 175.923 176.300 -0.109 0.000 1.210 289 D CA 0.006 53.930 54.000 -0.127 0.000 0.825 289 D CB 0.134 40.826 40.800 -0.179 0.000 1.037 289 D HN 0.549 nan 8.370 nan 0.000 0.506 290 E N 0.136 120.234 120.200 -0.170 0.000 2.609 290 E HA 0.192 4.615 4.350 0.121 0.000 0.208 290 E C -0.815 175.577 176.600 -0.347 0.000 1.013 290 E CA -0.330 55.914 56.400 -0.260 0.000 1.093 290 E CB 0.310 29.804 29.700 -0.344 0.000 1.129 290 E HN 0.168 nan 8.360 nan 0.000 0.450 291 F N 1.144 121.109 119.950 0.024 0.000 2.449 291 F HA 0.173 4.772 4.527 0.119 0.000 0.342 291 F C 1.026 176.901 175.800 0.125 0.000 1.127 291 F CA -0.995 57.075 58.000 0.117 0.000 0.975 291 F CB 1.509 40.683 39.000 0.290 0.000 1.146 291 F HN -0.177 nan 8.300 nan 0.000 0.444 292 T N 0.337 115.065 114.554 0.291 0.000 2.816 292 T HA 0.260 4.683 4.350 0.121 0.000 0.282 292 T C -2.006 172.850 174.700 0.260 0.000 0.993 292 T CA -1.768 60.470 62.100 0.230 0.000 0.994 292 T CB 1.377 70.366 68.868 0.202 0.000 1.025 292 T HN 0.238 nan 8.240 nan 0.000 0.529 293 P HA -0.059 nan 4.420 nan 0.000 0.216 293 P C 1.230 178.630 177.300 0.166 0.000 1.153 293 P CA 0.856 64.045 63.100 0.149 0.000 0.858 293 P CB -0.150 31.611 31.700 0.102 0.000 0.789 294 F N 0.829 120.833 119.950 0.089 0.000 2.095 294 F HA -0.221 4.381 4.527 0.125 0.000 0.298 294 F C 1.771 177.647 175.800 0.127 0.000 1.104 294 F CA 1.708 59.766 58.000 0.096 0.000 1.232 294 F CB -0.522 38.540 39.000 0.103 0.000 0.987 294 F HN -0.151 nan 8.300 nan 0.000 0.475 295 D N -0.064 120.568 120.400 0.387 0.000 2.123 295 D HA -0.177 4.536 4.640 0.121 0.000 0.196 295 D C 2.526 178.974 176.300 0.248 0.000 0.992 295 D CA 1.671 55.867 54.000 0.327 0.000 0.833 295 D CB -0.734 40.298 40.800 0.386 0.000 0.954 295 D HN 0.226 nan 8.370 nan 0.000 0.455 296 V N 0.861 120.916 119.914 0.236 0.000 2.261 296 V HA -0.219 3.974 4.120 0.121 0.000 0.246 296 V C 2.737 178.859 176.094 0.047 0.000 1.047 296 V CA 1.100 63.499 62.300 0.167 0.000 1.015 296 V CB -0.575 31.287 31.823 0.064 0.000 0.642 296 V HN 0.051 nan 8.190 nan 0.000 0.446 297 V N 0.034 119.919 119.914 -0.048 0.000 2.324 297 V HA -0.315 3.878 4.120 0.121 0.000 0.250 297 V C 2.603 178.621 176.094 -0.126 0.000 1.060 297 V CA 2.491 64.713 62.300 -0.130 0.000 1.042 297 V CB -0.846 30.839 31.823 -0.231 0.000 0.650 297 V HN 0.483 nan 8.190 nan 0.000 0.450 298 R N -0.249 120.160 120.500 -0.152 0.000 2.073 298 R HA -0.175 4.238 4.340 0.121 0.000 0.234 298 R C 2.300 178.602 176.300 0.005 0.000 1.134 298 R CA 1.907 57.951 56.100 -0.093 0.000 0.952 298 R CB -0.182 30.094 30.300 -0.040 0.000 0.850 298 R HN 0.578 nan 8.270 nan 0.000 0.433 299 Q N -0.884 118.952 119.800 0.060 0.000 2.432 299 Q HA 0.026 4.439 4.340 0.121 0.000 0.205 299 Q C 0.447 176.523 176.000 0.127 0.000 0.945 299 Q CA 0.189 56.044 55.803 0.087 0.000 0.924 299 Q CB 0.473 29.265 28.738 0.090 0.000 1.016 299 Q HN 0.335 nan 8.270 nan 0.000 0.503 300 C N 0.000 119.354 119.300 0.090 0.000 2.653 300 C HA 0.000 4.533 4.460 0.121 0.000 0.325 300 C CA 0.000 59.043 59.018 0.042 0.000 1.963 300 C CB 0.000 27.733 27.740 -0.012 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568