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 1ega_1_A DATA FIRST_RESID 4 DATA SEQUENCE DKSYCGFIAI VGRPNVGKST LLNKLLGQKI SITSRKAQTT RHRIVGIHTE DATA SEQUENCE GAYQAIYVDT PGLHMEEKRA INRLMNKAAS SSIGDVELVI FVVEGTRWTP DATA SEQUENCE DDEMVLNKLR EGKAPVILAV NKVDNVQEKA DLLPHLQFLA SQMNFLDIVP DATA SEQUENCE ISAETGLNVD TIAAIVRKHL PEATHHFPED YITDRSQRFM ASEIIREKLM DATA SEQUENCE RFLGAELPYS VTVEIERFVS NERGGYDING LILVEREGQK KMVIGNKGAK DATA SEQUENCE IKTIGIEARK DMQEMFEAPV HLELWVKVKS GWADDERALR SL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.231 176.300 -0.114 0.000 2.045 4 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 4 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 5 K N 1.093 121.411 120.400 -0.137 0.000 2.203 5 K HA 0.583 4.899 4.320 -0.005 0.000 0.251 5 K C -0.338 176.021 176.600 -0.403 0.000 0.944 5 K CA -0.569 55.554 56.287 -0.273 0.000 0.829 5 K CB 2.287 34.617 32.500 -0.283 0.000 1.125 5 K HN 0.004 nan 8.250 nan 0.000 0.430 6 S N 0.857 116.225 115.700 -0.552 0.000 2.599 6 S HA 0.633 5.100 4.470 -0.005 0.000 0.294 6 S C -1.311 172.881 174.600 -0.681 0.000 1.094 6 S CA -0.820 57.086 58.200 -0.490 0.000 0.931 6 S CB 0.670 63.665 63.200 -0.342 0.000 1.093 6 S HN 0.473 nan 8.310 nan 0.000 0.488 7 Y N -0.468 119.807 120.300 -0.041 0.000 2.477 7 Y HA 0.773 5.319 4.550 -0.006 0.000 0.347 7 Y C -0.005 175.955 175.900 0.100 0.000 0.981 7 Y CA -1.055 57.076 58.100 0.053 0.000 1.033 7 Y CB 1.881 40.414 38.460 0.122 0.000 1.245 7 Y HN 1.085 nan 8.280 nan 0.000 0.455 8 C N 1.650 121.091 119.300 0.234 0.000 3.006 8 C HA 0.958 5.415 4.460 -0.005 0.000 0.359 8 C C -0.430 174.641 174.990 0.135 0.000 1.103 8 C CA 0.123 59.224 59.018 0.139 0.000 1.286 8 C CB 0.725 28.562 27.740 0.162 0.000 1.694 8 C HN 1.245 nan 8.230 nan 0.000 0.511 9 G N 3.112 111.932 108.800 0.033 0.000 2.576 9 G HA2 0.636 4.593 3.960 -0.005 0.000 0.290 9 G HA3 0.636 4.593 3.960 -0.005 0.000 0.290 9 G C -1.681 173.148 174.900 -0.117 0.000 1.442 9 G CA -0.544 44.591 45.100 0.060 0.000 0.792 9 G HN 0.649 nan 8.290 nan 0.000 0.491 10 F N -0.141 119.814 119.950 0.009 0.000 2.384 10 F HA 0.723 5.246 4.527 -0.005 0.000 0.338 10 F C 0.761 176.539 175.800 -0.036 0.000 1.103 10 F CA -0.168 57.817 58.000 -0.025 0.000 1.157 10 F CB 1.558 40.556 39.000 -0.003 0.000 1.167 10 F HN 0.111 nan 8.300 nan 0.000 0.529 11 I N 1.838 122.455 120.570 0.078 0.000 2.619 11 I HA 0.555 4.722 4.170 -0.005 0.000 0.292 11 I C -0.691 175.514 176.117 0.147 0.000 1.100 11 I CA -0.821 60.509 61.300 0.051 0.000 1.043 11 I CB 2.020 39.947 38.000 -0.123 0.000 1.239 11 I HN 0.676 nan 8.210 nan 0.000 0.420 12 A N 6.882 129.791 122.820 0.148 0.000 2.282 12 A HA 0.890 5.207 4.320 -0.005 0.000 0.319 12 A C -0.629 177.056 177.584 0.168 0.000 1.121 12 A CA -0.418 51.709 52.037 0.150 0.000 0.836 12 A CB 0.776 19.836 19.000 0.100 0.000 1.146 12 A HN 0.636 nan 8.150 nan 0.000 0.494 13 I N 2.460 123.117 120.570 0.144 0.000 2.540 13 I HA 0.336 4.503 4.170 -0.005 0.000 0.280 13 I C -0.489 175.686 176.117 0.097 0.000 1.083 13 I CA -0.548 60.822 61.300 0.118 0.000 1.080 13 I CB 1.459 39.507 38.000 0.080 0.000 1.205 13 I HN 0.572 nan 8.210 nan 0.000 0.459 14 V N 2.269 122.257 119.914 0.122 0.000 3.166 14 V HA 1.140 5.256 4.120 -0.005 0.000 0.317 14 V C 0.068 176.288 176.094 0.209 0.000 1.136 14 V CA -0.565 61.801 62.300 0.111 0.000 1.035 14 V CB 1.827 33.674 31.823 0.040 0.000 1.110 14 V HN 0.919 nan 8.190 nan 0.000 0.450 15 G N 1.201 110.108 108.800 0.178 0.000 2.329 15 G HA2 0.347 4.304 3.960 -0.005 0.000 0.308 15 G HA3 0.347 4.304 3.960 -0.005 0.000 0.308 15 G C -0.798 174.168 174.900 0.110 0.000 1.587 15 G CA -0.573 44.676 45.100 0.249 0.000 0.978 15 G HN 1.431 nan 8.290 nan 0.000 0.685 16 R N 1.105 121.655 120.500 0.084 0.000 2.827 16 R HA 0.496 4.833 4.340 -0.005 0.000 0.269 16 R C -2.065 174.242 176.300 0.012 0.000 1.048 16 R CA -0.701 55.411 56.100 0.019 0.000 1.173 16 R CB 0.095 30.385 30.300 -0.017 0.000 1.070 16 R HN 0.374 nan 8.270 nan 0.000 0.498 17 P HA -0.071 nan 4.420 nan 0.000 0.269 17 P C -0.848 176.448 177.300 -0.006 0.000 1.209 17 P CA -0.005 63.094 63.100 -0.002 0.000 0.776 17 P CB 0.275 31.973 31.700 -0.005 0.000 0.876 18 N N 0.055 118.750 118.700 -0.008 0.000 2.783 18 N HA -0.104 4.633 4.740 -0.005 0.000 0.247 18 N C 0.401 175.902 175.510 -0.015 0.000 1.089 18 N CA 0.459 53.501 53.050 -0.013 0.000 0.690 18 N CB -1.858 36.621 38.487 -0.014 0.000 0.991 18 N HN 0.216 nan 8.380 nan 0.000 0.552 19 V N -1.183 118.723 119.914 -0.013 0.000 3.661 19 V HA 0.317 4.433 4.120 -0.005 0.000 0.271 19 V C 1.653 177.731 176.094 -0.026 0.000 1.315 19 V CA 1.247 63.536 62.300 -0.018 0.000 1.072 19 V CB 0.659 32.474 31.823 -0.012 0.000 0.830 19 V HN 0.689 nan 8.190 nan 0.000 0.443 20 G N 0.500 109.285 108.800 -0.026 0.000 2.154 20 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.186 20 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.186 20 G C 0.751 175.629 174.900 -0.037 0.000 1.000 20 G CA 0.408 45.488 45.100 -0.034 0.000 0.664 20 G HN 0.399 nan 8.290 nan 0.000 0.513 21 K N 0.467 120.852 120.400 -0.025 0.000 2.009 21 K HA -0.051 4.266 4.320 -0.005 0.000 0.210 21 K C 2.693 179.266 176.600 -0.045 0.000 1.049 21 K CA 1.711 57.983 56.287 -0.025 0.000 0.929 21 K CB -0.291 32.208 32.500 -0.001 0.000 0.714 21 K HN 0.293 nan 8.250 nan 0.000 0.440 22 S N 0.052 115.730 115.700 -0.035 0.000 2.382 22 S HA -0.132 4.335 4.470 -0.005 0.000 0.228 22 S C 1.826 176.395 174.600 -0.052 0.000 1.027 22 S CA 1.795 59.972 58.200 -0.038 0.000 0.991 22 S CB -0.299 62.888 63.200 -0.021 0.000 0.823 22 S HN 0.316 nan 8.310 nan 0.000 0.469 23 T N 2.346 116.869 114.554 -0.050 0.000 2.821 23 T HA -0.019 4.328 4.350 -0.005 0.000 0.267 23 T C 1.666 176.321 174.700 -0.075 0.000 1.046 23 T CA 1.241 63.308 62.100 -0.055 0.000 1.139 23 T CB -0.384 68.454 68.868 -0.050 0.000 0.871 23 T HN 0.306 nan 8.240 nan 0.000 0.454 24 L N 1.203 122.375 121.223 -0.085 0.000 2.056 24 L HA 0.116 4.452 4.340 -0.005 0.000 0.207 24 L C 2.136 178.904 176.870 -0.169 0.000 1.078 24 L CA 1.355 56.128 54.840 -0.111 0.000 0.749 24 L CB -0.894 41.107 42.059 -0.097 0.000 0.901 24 L HN 0.164 nan 8.230 nan 0.000 0.433 25 L N 0.156 121.269 121.223 -0.184 0.000 2.012 25 L HA -0.225 4.111 4.340 -0.005 0.000 0.210 25 L C 2.194 178.926 176.870 -0.229 0.000 1.073 25 L CA 1.882 56.555 54.840 -0.279 0.000 0.748 25 L CB -1.100 40.835 42.059 -0.206 0.000 0.891 25 L HN 0.364 nan 8.230 nan 0.000 0.431 26 N N -0.128 118.494 118.700 -0.130 0.000 2.166 26 N HA -0.165 4.572 4.740 -0.005 0.000 0.186 26 N C 1.705 177.159 175.510 -0.094 0.000 1.019 26 N CA 1.208 54.208 53.050 -0.083 0.000 0.856 26 N CB -0.307 38.155 38.487 -0.041 0.000 0.993 26 N HN 0.371 nan 8.380 nan 0.000 0.426 27 K N 0.860 121.194 120.400 -0.110 0.000 2.097 27 K HA 0.022 4.339 4.320 -0.005 0.000 0.205 27 K C 2.140 178.646 176.600 -0.157 0.000 1.050 27 K CA 0.478 56.701 56.287 -0.107 0.000 0.938 27 K CB -0.442 31.998 32.500 -0.100 0.000 0.718 27 K HN 0.270 nan 8.250 nan 0.000 0.442 28 L N 0.571 121.656 121.223 -0.230 0.000 2.109 28 L HA -0.069 4.268 4.340 -0.005 0.000 0.207 28 L C 2.348 178.978 176.870 -0.401 0.000 1.086 28 L CA 0.587 55.235 54.840 -0.320 0.000 0.760 28 L CB -0.343 41.454 42.059 -0.437 0.000 0.910 28 L HN 0.067 nan 8.230 nan 0.000 0.437 29 L N -0.180 120.883 121.223 -0.267 0.000 2.191 29 L HA -0.077 4.259 4.340 -0.005 0.000 0.212 29 L C 1.572 178.410 176.870 -0.055 0.000 1.103 29 L CA 0.896 55.673 54.840 -0.105 0.000 0.769 29 L CB -0.839 41.211 42.059 -0.016 0.000 0.908 29 L HN 0.540 nan 8.230 nan 0.000 0.438 30 G N 0.457 109.202 108.800 -0.090 0.000 2.179 30 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.257 30 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.257 30 G C 0.194 175.133 174.900 0.066 0.000 1.010 30 G CA 0.288 45.380 45.100 -0.013 0.000 0.736 30 G HN 0.574 nan 8.290 nan 0.000 0.513 31 Q N -0.553 119.283 119.800 0.059 0.000 2.286 31 Q HA 0.614 4.951 4.340 -0.005 0.000 0.257 31 Q C 1.189 177.229 176.000 0.067 0.000 0.941 31 Q CA -0.189 55.656 55.803 0.070 0.000 0.912 31 Q CB 1.771 30.548 28.738 0.065 0.000 1.192 31 Q HN 0.100 nan 8.270 nan 0.000 0.410 32 K N 2.934 123.369 120.400 0.057 0.000 1.977 32 K HA -0.074 4.242 4.320 -0.005 0.000 0.218 32 K C 0.385 176.996 176.600 0.019 0.000 1.051 32 K CA 1.503 57.806 56.287 0.027 0.000 0.953 32 K CB -0.095 32.375 32.500 -0.050 0.000 0.727 32 K HN 0.756 nan 8.250 nan 0.000 0.445 33 I N 1.444 122.016 120.570 0.002 0.000 2.304 33 I HA 0.122 4.288 4.170 -0.005 0.000 0.291 33 I C -0.177 175.949 176.117 0.016 0.000 1.018 33 I CA -0.482 60.819 61.300 0.002 0.000 1.260 33 I CB 1.624 39.616 38.000 -0.013 0.000 1.390 33 I HN 0.097 nan 8.210 nan 0.000 0.475 34 S N 6.717 122.427 115.700 0.018 0.000 2.738 34 S HA 0.647 5.113 4.470 -0.005 0.000 0.284 34 S C -0.065 174.546 174.600 0.020 0.000 1.146 34 S CA -0.575 57.642 58.200 0.028 0.000 0.997 34 S CB 1.725 64.938 63.200 0.021 0.000 1.081 34 S HN 0.436 nan 8.310 nan 0.000 0.553 35 I N 1.571 122.168 120.570 0.045 0.000 2.595 35 I HA 0.162 4.329 4.170 -0.005 0.000 0.276 35 I C -0.722 175.440 176.117 0.075 0.000 1.109 35 I CA -0.116 61.206 61.300 0.036 0.000 1.084 35 I CB 1.460 39.467 38.000 0.012 0.000 1.206 35 I HN 0.424 nan 8.210 nan 0.000 0.486 36 T N 3.955 118.532 114.554 0.039 0.000 2.723 36 T HA 0.226 4.572 4.350 -0.005 0.000 0.297 36 T C 0.417 175.144 174.700 0.044 0.000 0.925 36 T CA -0.211 61.911 62.100 0.037 0.000 1.030 36 T CB 0.517 69.390 68.868 0.008 0.000 0.905 36 T HN 0.643 nan 8.240 nan 0.000 0.502 37 S N 3.503 119.244 115.700 0.068 0.000 2.646 37 S HA 0.638 5.105 4.470 -0.005 0.000 0.276 37 S C -0.079 174.546 174.600 0.042 0.000 1.222 37 S CA -1.052 57.188 58.200 0.067 0.000 1.014 37 S CB 1.340 64.602 63.200 0.103 0.000 0.991 37 S HN 0.473 nan 8.310 nan 0.000 0.533 38 R N 1.308 121.830 120.500 0.036 0.000 2.664 38 R HA 0.399 4.736 4.340 -0.005 0.000 0.281 38 R C -1.058 175.257 176.300 0.025 0.000 1.383 38 R CA -0.117 55.998 56.100 0.025 0.000 1.563 38 R CB -0.228 30.085 30.300 0.021 0.000 1.131 38 R HN 0.706 nan 8.270 nan 0.000 0.599 39 K N 0.973 121.386 120.400 0.022 0.000 2.221 39 K HA 0.491 4.807 4.320 -0.005 0.000 0.258 39 K C 0.124 176.728 176.600 0.008 0.000 0.944 39 K CA -0.367 55.930 56.287 0.017 0.000 0.823 39 K CB 2.093 34.604 32.500 0.018 0.000 1.113 39 K HN 0.412 nan 8.250 nan 0.000 0.431 40 A N 2.919 125.743 122.820 0.007 0.000 2.147 40 A HA -0.024 4.293 4.320 -0.005 0.000 0.211 40 A C 0.525 178.108 177.584 -0.001 0.000 1.160 40 A CA 0.301 52.340 52.037 0.003 0.000 0.781 40 A CB 0.024 19.027 19.000 0.005 0.000 0.842 40 A HN 0.752 nan 8.150 nan 0.000 0.475 41 Q N 1.768 121.569 119.800 0.001 0.000 2.736 41 Q HA 0.099 4.436 4.340 -0.005 0.000 0.234 41 Q C -0.707 175.286 176.000 -0.012 0.000 1.354 41 Q CA -0.064 55.738 55.803 -0.002 0.000 0.891 41 Q CB -0.499 28.240 28.738 0.003 0.000 1.665 41 Q HN 0.251 nan 8.270 nan 0.000 0.563 42 T N 2.425 116.967 114.554 -0.020 0.000 2.853 42 T HA 0.047 4.394 4.350 -0.005 0.000 0.298 42 T C 0.670 175.331 174.700 -0.064 0.000 0.978 42 T CA -0.236 61.839 62.100 -0.041 0.000 1.152 42 T CB 0.408 69.255 68.868 -0.036 0.000 0.914 42 T HN 0.552 nan 8.240 nan 0.000 0.539 43 T N 2.686 117.164 114.554 -0.127 0.000 2.855 43 T HA 0.095 4.441 4.350 -0.005 0.000 0.322 43 T C 1.225 175.811 174.700 -0.189 0.000 1.088 43 T CA -0.376 61.578 62.100 -0.242 0.000 1.104 43 T CB 0.726 69.190 68.868 -0.672 0.000 0.996 43 T HN 0.566 nan 8.240 nan 0.000 0.549 44 R N -0.271 120.175 120.500 -0.090 0.000 2.290 44 R HA 0.077 4.414 4.340 -0.005 0.000 0.197 44 R C 1.696 178.011 176.300 0.025 0.000 0.913 44 R CA 0.518 56.614 56.100 -0.007 0.000 1.040 44 R CB -0.022 30.313 30.300 0.058 0.000 0.992 44 R HN 0.958 nan 8.270 nan 0.000 0.500 45 H N -2.141 116.955 119.070 0.044 0.000 2.648 45 H HA 0.315 4.867 4.556 -0.006 0.000 0.265 45 H C 0.486 175.860 175.328 0.076 0.000 0.961 45 H CA -0.472 55.615 56.048 0.066 0.000 1.185 45 H CB 0.514 30.340 29.762 0.107 0.000 1.449 45 H HN -0.207 nan 8.280 nan 0.000 0.523 46 R N -0.243 120.044 120.500 -0.355 0.000 4.016 46 R HA -0.172 4.165 4.340 -0.005 0.000 0.385 46 R C -0.498 175.772 176.300 -0.050 0.000 1.158 46 R CA 0.878 56.873 56.100 -0.175 0.000 1.117 46 R CB -2.894 27.384 30.300 -0.036 0.000 1.635 46 R HN 0.512 nan 8.270 nan 0.000 0.560 47 I N 0.431 121.035 120.570 0.057 0.000 2.588 47 I HA -0.001 4.166 4.170 -0.005 0.000 0.283 47 I C 1.784 177.962 176.117 0.102 0.000 1.119 47 I CA 0.248 61.676 61.300 0.213 0.000 1.419 47 I CB 1.038 39.246 38.000 0.347 0.000 1.394 47 I HN -0.201 nan 8.210 nan 0.000 0.562 48 V N 4.641 124.608 119.914 0.089 0.000 3.548 48 V HA 0.443 4.560 4.120 -0.005 0.000 0.279 48 V C 0.490 176.613 176.094 0.048 0.000 1.446 48 V CA 0.670 63.004 62.300 0.057 0.000 1.023 48 V CB 0.769 32.627 31.823 0.059 0.000 0.820 48 V HN 0.998 nan 8.190 nan 0.000 0.438 49 G N -0.014 108.824 108.800 0.064 0.000 2.384 49 G HA2 0.431 4.388 3.960 -0.005 0.000 0.300 49 G HA3 0.431 4.388 3.960 -0.005 0.000 0.300 49 G C -1.765 173.190 174.900 0.093 0.000 1.582 49 G CA -0.595 44.539 45.100 0.058 0.000 0.875 49 G HN -0.007 nan 8.290 nan 0.000 0.628 50 I N 1.528 122.121 120.570 0.038 0.000 2.478 50 I HA 0.343 4.510 4.170 -0.005 0.000 0.287 50 I C -0.479 175.711 176.117 0.121 0.000 1.042 50 I CA -0.755 60.539 61.300 -0.011 0.000 1.067 50 I CB 2.333 40.185 38.000 -0.246 0.000 1.233 50 I HN 0.645 nan 8.210 nan 0.000 0.431 51 H N 5.832 124.944 119.070 0.070 0.000 2.581 51 H HA 0.453 5.005 4.556 -0.006 0.000 0.308 51 H C -1.267 174.073 175.328 0.019 0.000 1.040 51 H CA -0.298 55.808 56.048 0.097 0.000 1.231 51 H CB 1.115 31.024 29.762 0.244 0.000 1.396 51 H HN 0.505 nan 8.280 nan 0.000 0.467 52 T N 5.164 119.525 114.554 -0.321 0.000 2.797 52 T HA 0.237 4.584 4.350 -0.005 0.000 0.279 52 T C -0.566 173.945 174.700 -0.316 0.000 0.991 52 T CA -0.780 61.144 62.100 -0.294 0.000 0.979 52 T CB 1.733 70.522 68.868 -0.132 0.000 0.943 52 T HN 0.688 nan 8.240 nan 0.000 0.444 53 E N 2.187 122.270 120.200 -0.194 0.000 2.415 53 E HA 0.456 4.803 4.350 -0.005 0.000 0.302 53 E C 0.486 177.152 176.600 0.110 0.000 0.907 53 E CA -0.165 56.203 56.400 -0.055 0.000 0.798 53 E CB 0.879 30.511 29.700 -0.114 0.000 1.315 53 E HN 0.856 nan 8.360 nan 0.000 0.396 54 G N 3.318 112.182 108.800 0.108 0.000 2.611 54 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.301 54 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.301 54 G C 0.875 175.830 174.900 0.091 0.000 1.233 54 G CA 0.647 45.816 45.100 0.116 0.000 0.993 54 G HN 1.091 nan 8.290 nan 0.000 0.553 55 A N -0.797 121.979 122.820 -0.073 0.000 2.238 55 A HA 0.527 4.844 4.320 -0.005 0.000 0.208 55 A C 0.586 178.034 177.584 -0.227 0.000 1.177 55 A CA 1.191 53.100 52.037 -0.213 0.000 0.804 55 A CB -0.166 18.595 19.000 -0.398 0.000 0.823 55 A HN 0.730 nan 8.150 nan 0.000 0.482 56 Y N -0.606 119.812 120.300 0.196 0.000 2.360 56 Y HA 0.560 5.106 4.550 -0.006 0.000 0.337 56 Y C 0.317 176.089 175.900 -0.213 0.000 1.039 56 Y CA -0.775 57.362 58.100 0.062 0.000 1.109 56 Y CB 1.161 39.639 38.460 0.032 0.000 1.201 56 Y HN 0.274 nan 8.280 nan 0.000 0.458 57 Q N 2.515 122.195 119.800 -0.199 0.000 2.414 57 Q HA 0.726 5.063 4.340 -0.005 0.000 0.256 57 Q C -1.741 174.144 176.000 -0.190 0.000 0.974 57 Q CA -0.651 54.948 55.803 -0.341 0.000 0.723 57 Q CB 1.074 29.396 28.738 -0.694 0.000 1.281 57 Q HN 0.855 nan 8.270 nan 0.000 0.470 58 A N 5.214 127.933 122.820 -0.169 0.000 2.274 58 A HA 0.587 4.904 4.320 -0.005 0.000 0.309 58 A C -0.519 176.807 177.584 -0.430 0.000 1.226 58 A CA -0.548 51.300 52.037 -0.314 0.000 0.853 58 A CB 0.330 19.085 19.000 -0.409 0.000 1.146 58 A HN 0.829 nan 8.150 nan 0.000 0.518 59 I N 3.261 123.537 120.570 -0.491 0.000 2.306 59 I HA 0.196 4.363 4.170 -0.005 0.000 0.288 59 I C -1.067 174.854 176.117 -0.328 0.000 1.036 59 I CA -0.329 60.698 61.300 -0.456 0.000 1.221 59 I CB 0.475 38.009 38.000 -0.776 0.000 1.385 59 I HN 0.576 nan 8.210 nan 0.000 0.472 60 Y N 6.083 126.355 120.300 -0.047 0.000 2.336 60 Y HA 0.396 4.943 4.550 -0.005 0.000 0.335 60 Y C 0.538 176.475 175.900 0.063 0.000 1.046 60 Y CA -0.551 57.563 58.100 0.023 0.000 1.198 60 Y CB 0.968 39.433 38.460 0.009 0.000 1.182 60 Y HN 0.358 nan 8.280 nan 0.000 0.502 61 V N -0.558 119.506 119.914 0.250 0.000 3.103 61 V HA 0.564 4.681 4.120 -0.005 0.000 0.318 61 V C -0.107 176.069 176.094 0.138 0.000 1.114 61 V CA -0.947 61.468 62.300 0.192 0.000 1.020 61 V CB 2.300 34.253 31.823 0.217 0.000 1.085 61 V HN 0.724 nan 8.190 nan 0.000 0.446 62 D N -0.765 119.683 120.400 0.081 0.000 2.501 62 D HA 0.217 4.853 4.640 -0.005 0.000 0.226 62 D C 0.327 176.649 176.300 0.037 0.000 1.198 62 D CA -0.004 54.029 54.000 0.055 0.000 0.830 62 D CB 0.634 41.451 40.800 0.028 0.000 1.014 62 D HN 0.627 nan 8.370 nan 0.000 0.496 63 T N 0.808 115.387 114.554 0.042 0.000 2.876 63 T HA 0.374 4.721 4.350 -0.005 0.000 0.289 63 T C -2.045 172.668 174.700 0.022 0.000 1.014 63 T CA -1.860 60.252 62.100 0.020 0.000 0.986 63 T CB 2.311 71.185 68.868 0.010 0.000 1.021 63 T HN -0.268 nan 8.240 nan 0.000 0.458 64 P HA 0.185 nan 4.420 nan 0.000 0.218 64 P C 0.573 177.867 177.300 -0.010 0.000 1.152 64 P CA 0.499 63.596 63.100 -0.004 0.000 0.826 64 P CB 0.178 31.858 31.700 -0.034 0.000 0.790 65 G N 0.234 109.015 108.800 -0.033 0.000 2.566 65 G HA2 0.549 4.506 3.960 -0.005 0.000 0.311 65 G HA3 0.549 4.506 3.960 -0.005 0.000 0.311 65 G C -1.239 173.618 174.900 -0.071 0.000 1.322 65 G CA -0.571 44.493 45.100 -0.059 0.000 0.969 65 G HN 0.012 nan 8.290 nan 0.000 0.490 66 L N 3.467 124.629 121.223 -0.101 0.000 2.278 66 L HA 0.265 4.602 4.340 -0.005 0.000 0.287 66 L C 0.768 177.590 176.870 -0.079 0.000 1.072 66 L CA -0.926 53.847 54.840 -0.111 0.000 0.819 66 L CB 0.581 42.492 42.059 -0.247 0.000 1.176 66 L HN 0.511 nan 8.230 nan 0.000 0.435 67 H N 2.211 121.234 119.070 -0.078 0.000 2.730 67 H HA 0.011 4.564 4.556 -0.006 0.000 0.376 67 H C 0.687 175.978 175.328 -0.061 0.000 1.299 67 H CA -0.053 55.960 56.048 -0.057 0.000 1.447 67 H CB 1.216 30.953 29.762 -0.041 0.000 1.493 67 H HN 0.572 nan 8.280 nan 0.000 0.619 68 M N 1.098 120.872 119.600 0.290 0.000 2.175 68 M HA -0.110 4.366 4.480 -0.005 0.000 0.264 68 M C 2.107 178.440 176.300 0.055 0.000 1.063 68 M CA 1.408 56.777 55.300 0.115 0.000 1.119 68 M CB -0.468 32.197 32.600 0.108 0.000 1.377 68 M HN 0.744 nan 8.290 nan 0.000 0.415 69 E N -0.140 120.071 120.200 0.019 0.000 2.085 69 E HA -0.262 4.084 4.350 -0.005 0.000 0.194 69 E C 1.571 178.171 176.600 -0.001 0.000 0.994 69 E CA 1.714 58.087 56.400 -0.046 0.000 0.801 69 E CB -0.089 29.511 29.700 -0.166 0.000 0.743 69 E HN 0.598 nan 8.360 nan 0.000 0.453 70 E N 0.218 120.434 120.200 0.027 0.000 2.268 70 E HA -0.094 4.252 4.350 -0.005 0.000 0.195 70 E C 1.955 178.566 176.600 0.018 0.000 0.995 70 E CA 0.813 57.233 56.400 0.033 0.000 0.836 70 E CB 0.133 29.851 29.700 0.031 0.000 0.763 70 E HN 0.160 nan 8.360 nan 0.000 0.491 71 K N 0.042 120.437 120.400 -0.008 0.000 2.116 71 K HA 0.001 4.317 4.320 -0.005 0.000 0.203 71 K C 2.001 178.600 176.600 -0.001 0.000 1.052 71 K CA 0.756 57.020 56.287 -0.039 0.000 0.952 71 K CB 0.120 32.589 32.500 -0.053 0.000 0.729 71 K HN -0.031 nan 8.250 nan 0.000 0.446 72 R N 0.144 120.651 120.500 0.012 0.000 2.115 72 R HA -0.003 4.334 4.340 -0.005 0.000 0.226 72 R C 2.228 178.549 176.300 0.035 0.000 1.100 72 R CA 1.081 57.191 56.100 0.017 0.000 0.980 72 R CB -0.191 30.116 30.300 0.012 0.000 0.875 72 R HN 0.120 nan 8.270 nan 0.000 0.445 73 A N 1.158 124.014 122.820 0.060 0.000 1.969 73 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 73 A C 2.089 179.745 177.584 0.121 0.000 1.169 73 A CA 1.020 53.119 52.037 0.104 0.000 0.635 73 A CB -0.369 18.723 19.000 0.152 0.000 0.810 73 A HN 0.169 nan 8.150 nan 0.000 0.445 74 I N -0.161 120.489 120.570 0.133 0.000 2.315 74 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 74 I C 2.127 178.271 176.117 0.045 0.000 1.117 74 I CA 0.842 62.234 61.300 0.153 0.000 1.404 74 I CB -0.403 37.715 38.000 0.198 0.000 1.071 74 I HN 0.264 nan 8.210 nan 0.000 0.419 75 N N 1.212 119.921 118.700 0.015 0.000 2.106 75 N HA -0.125 4.612 4.740 -0.005 0.000 0.188 75 N C 1.955 177.455 175.510 -0.016 0.000 1.029 75 N CA 1.268 54.305 53.050 -0.022 0.000 0.848 75 N CB -0.222 38.259 38.487 -0.008 0.000 1.007 75 N HN 0.290 nan 8.380 nan 0.000 0.423 76 R N 0.591 121.098 120.500 0.010 0.000 2.096 76 R HA -0.018 4.319 4.340 -0.005 0.000 0.235 76 R C 2.197 178.515 176.300 0.029 0.000 1.127 76 R CA 0.570 56.682 56.100 0.020 0.000 0.968 76 R CB -0.360 29.958 30.300 0.030 0.000 0.861 76 R HN 0.221 nan 8.270 nan 0.000 0.440 77 L N 0.357 121.590 121.223 0.017 0.000 2.046 77 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 77 L C 1.919 178.876 176.870 0.145 0.000 1.077 77 L CA 1.677 56.543 54.840 0.044 0.000 0.747 77 L CB -0.089 41.924 42.059 -0.077 0.000 0.896 77 L HN 0.348 nan 8.230 nan 0.000 0.432 78 M N -0.913 118.677 119.600 -0.017 0.000 2.595 78 M HA -0.035 4.442 4.480 -0.005 0.000 0.248 78 M C 0.006 176.266 176.300 -0.067 0.000 1.119 78 M CA 0.423 55.602 55.300 -0.201 0.000 1.079 78 M CB -0.047 32.301 32.600 -0.419 0.000 1.472 78 M HN 0.320 nan 8.290 nan 0.000 0.501 79 N N 1.164 119.867 118.700 0.005 0.000 2.758 79 N HA -0.150 4.586 4.740 -0.005 0.000 0.248 79 N C -0.994 174.508 175.510 -0.014 0.000 1.076 79 N CA 0.463 53.524 53.050 0.019 0.000 0.696 79 N CB -0.719 37.802 38.487 0.057 0.000 0.979 79 N HN 0.337 nan 8.380 nan 0.000 0.550 80 K N 0.282 120.661 120.400 -0.035 0.000 2.221 80 K HA 0.694 5.011 4.320 -0.005 0.000 0.243 80 K C 0.088 176.675 176.600 -0.022 0.000 0.968 80 K CA -0.628 55.635 56.287 -0.040 0.000 0.846 80 K CB 1.471 33.930 32.500 -0.068 0.000 1.141 80 K HN 0.160 nan 8.250 nan 0.000 0.434 81 A N 1.097 123.906 122.820 -0.018 0.000 2.567 81 A HA 0.130 4.447 4.320 -0.005 0.000 0.240 81 A C 1.261 178.841 177.584 -0.007 0.000 1.053 81 A CA 0.804 52.835 52.037 -0.011 0.000 0.755 81 A CB 0.010 19.003 19.000 -0.011 0.000 0.978 81 A HN 0.894 nan 8.150 nan 0.000 0.507 82 A N 2.430 125.248 122.820 -0.003 0.000 2.084 82 A HA -0.062 4.255 4.320 -0.005 0.000 0.221 82 A C 2.190 179.775 177.584 0.001 0.000 1.161 82 A CA 2.211 54.248 52.037 0.001 0.000 0.653 82 A CB -0.444 18.558 19.000 0.002 0.000 0.802 82 A HN 0.852 nan 8.150 nan 0.000 0.457 83 S N -0.582 115.118 115.700 -0.001 0.000 2.528 83 S HA 0.082 4.548 4.470 -0.005 0.000 0.219 83 S C 1.059 175.660 174.600 0.001 0.000 0.985 83 S CA 0.356 58.556 58.200 -0.000 0.000 0.914 83 S CB -0.166 63.032 63.200 -0.003 0.000 0.776 83 S HN 0.525 nan 8.310 nan 0.000 0.526 84 S N 3.239 118.939 115.700 -0.000 0.000 2.525 84 S HA 0.139 4.606 4.470 -0.005 0.000 0.285 84 S C 0.504 175.120 174.600 0.028 0.000 1.283 84 S CA -0.601 57.602 58.200 0.004 0.000 1.072 84 S CB 0.126 63.323 63.200 -0.005 0.000 0.867 84 S HN 0.517 nan 8.310 nan 0.000 0.492 85 S N 5.990 121.711 115.700 0.035 0.000 2.549 85 S HA 0.336 4.803 4.470 -0.005 0.000 0.286 85 S C -0.187 174.504 174.600 0.152 0.000 1.314 85 S CA -0.565 57.672 58.200 0.062 0.000 1.062 85 S CB 0.049 63.276 63.200 0.045 0.000 0.865 85 S HN 0.557 nan 8.310 nan 0.000 0.498 86 I N 3.139 123.774 120.570 0.108 0.000 2.436 86 I HA 0.420 4.586 4.170 -0.005 0.000 0.289 86 I C 1.269 177.414 176.117 0.047 0.000 1.010 86 I CA -0.445 60.917 61.300 0.102 0.000 1.098 86 I CB 0.930 38.882 38.000 -0.080 0.000 1.266 86 I HN 0.939 nan 8.210 nan 0.000 0.434 87 G N 5.560 114.453 108.800 0.155 0.000 2.522 87 G HA2 0.137 4.093 3.960 -0.005 0.000 0.223 87 G HA3 0.137 4.093 3.960 -0.005 0.000 0.223 87 G C -0.357 174.522 174.900 -0.035 0.000 1.565 87 G CA 0.119 45.291 45.100 0.119 0.000 1.053 87 G HN 0.591 nan 8.290 nan 0.000 0.547 88 D N -2.098 118.321 120.400 0.032 0.000 2.570 88 D HA 0.319 4.955 4.640 -0.005 0.000 0.244 88 D C -0.523 175.819 176.300 0.070 0.000 1.178 88 D CA -0.449 53.536 54.000 -0.026 0.000 0.881 88 D CB 2.466 43.261 40.800 -0.007 0.000 1.453 88 D HN 0.118 nan 8.370 nan 0.000 0.447 89 V N 2.099 122.038 119.914 0.041 0.000 2.557 89 V HA -0.044 4.073 4.120 -0.005 0.000 0.301 89 V C 1.378 177.539 176.094 0.111 0.000 1.026 89 V CA 0.826 63.190 62.300 0.107 0.000 1.137 89 V CB 0.555 32.417 31.823 0.065 0.000 0.917 89 V HN 0.462 nan 8.190 nan 0.000 0.484 90 E N 3.288 123.574 120.200 0.143 0.000 2.489 90 E HA 0.268 4.615 4.350 -0.005 0.000 0.204 90 E C -0.232 176.485 176.600 0.194 0.000 1.006 90 E CA 0.049 56.547 56.400 0.162 0.000 0.936 90 E CB 1.231 31.040 29.700 0.181 0.000 1.002 90 E HN 0.479 nan 8.360 nan 0.000 0.488 91 L N -0.407 120.888 121.223 0.121 0.000 2.710 91 L HA 0.364 4.700 4.340 -0.005 0.000 0.260 91 L C -1.875 175.028 176.870 0.055 0.000 0.993 91 L CA -0.895 53.974 54.840 0.048 0.000 0.877 91 L CB 2.248 44.250 42.059 -0.096 0.000 1.461 91 L HN -0.299 nan 8.230 nan 0.000 0.413 92 V N 3.747 123.692 119.914 0.052 0.000 2.623 92 V HA 0.519 4.636 4.120 -0.005 0.000 0.304 92 V C -0.449 175.714 176.094 0.115 0.000 1.054 92 V CA -0.418 61.935 62.300 0.089 0.000 0.882 92 V CB 1.796 33.671 31.823 0.087 0.000 1.002 92 V HN 0.589 nan 8.190 nan 0.000 0.424 93 I N 5.408 126.056 120.570 0.131 0.000 2.307 93 I HA 0.307 4.474 4.170 -0.005 0.000 0.287 93 I C -0.713 175.529 176.117 0.209 0.000 1.054 93 I CA -0.280 61.100 61.300 0.132 0.000 1.218 93 I CB 0.729 38.785 38.000 0.094 0.000 1.398 93 I HN 0.503 nan 8.210 nan 0.000 0.475 94 F N 8.559 128.532 119.950 0.038 0.000 2.404 94 F HA 0.379 4.903 4.527 -0.006 0.000 0.359 94 F C -0.251 175.551 175.800 0.003 0.000 1.134 94 F CA -0.875 57.150 58.000 0.042 0.000 1.160 94 F CB 0.617 39.677 39.000 0.100 0.000 1.186 94 F HN 0.004 nan 8.300 nan 0.000 0.526 95 V N 7.495 127.449 119.914 0.067 0.000 2.407 95 V HA 0.515 4.631 4.120 -0.005 0.000 0.278 95 V C -0.105 175.828 176.094 -0.268 0.000 1.037 95 V CA -0.610 61.610 62.300 -0.133 0.000 0.900 95 V CB 1.158 32.963 31.823 -0.030 0.000 0.983 95 V HN 0.625 nan 8.190 nan 0.000 0.459 96 V N 1.484 121.211 119.914 -0.312 0.000 2.960 96 V HA 0.664 4.780 4.120 -0.005 0.000 0.315 96 V C -0.376 175.673 176.094 -0.074 0.000 1.087 96 V CA -0.860 61.315 62.300 -0.208 0.000 0.982 96 V CB 2.090 33.794 31.823 -0.198 0.000 1.039 96 V HN 0.859 nan 8.190 nan 0.000 0.437 97 E N 1.448 121.643 120.200 -0.009 0.000 2.055 97 E HA 0.489 4.836 4.350 -0.005 0.000 0.274 97 E C 1.002 177.615 176.600 0.022 0.000 0.949 97 E CA 0.556 56.955 56.400 -0.002 0.000 0.775 97 E CB 0.833 30.530 29.700 -0.005 0.000 1.097 97 E HN 1.378 nan 8.360 nan 0.000 0.404 98 G N 3.876 112.681 108.800 0.009 0.000 2.704 98 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.344 98 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.344 98 G C 0.832 175.744 174.900 0.019 0.000 1.200 98 G CA 1.016 46.120 45.100 0.007 0.000 0.962 98 G HN 0.560 nan 8.290 nan 0.000 0.552 99 T N 2.464 116.939 114.554 -0.132 0.000 3.129 99 T HA 0.330 4.677 4.350 -0.005 0.000 0.267 99 T C 0.953 175.398 174.700 -0.425 0.000 1.018 99 T CA -0.189 61.581 62.100 -0.550 0.000 0.903 99 T CB 0.094 68.722 68.868 -0.400 0.000 1.067 99 T HN 0.351 nan 8.240 nan 0.000 0.549 100 R N 1.442 121.907 120.500 -0.058 0.000 2.490 100 R HA 0.296 4.633 4.340 -0.005 0.000 0.278 100 R C -0.970 175.535 176.300 0.341 0.000 1.069 100 R CA -0.287 55.860 56.100 0.079 0.000 1.080 100 R CB 0.967 31.297 30.300 0.049 0.000 1.030 100 R HN 0.376 nan 8.270 nan 0.000 0.491 101 W N 3.438 124.799 121.300 0.102 0.000 2.783 101 W HA 0.111 4.768 4.660 -0.006 0.000 0.304 101 W C -1.346 175.254 176.519 0.135 0.000 1.056 101 W CA -0.267 57.192 57.345 0.190 0.000 1.175 101 W CB 1.361 31.043 29.460 0.369 0.000 1.029 101 W HN 0.492 nan 8.180 nan 0.000 0.331 102 T N 3.193 117.653 114.554 -0.157 0.000 2.912 102 T HA 0.329 4.676 4.350 -0.005 0.000 0.280 102 T C -1.909 172.649 174.700 -0.237 0.000 0.989 102 T CA -1.304 60.723 62.100 -0.122 0.000 0.995 102 T CB 1.674 70.486 68.868 -0.094 0.000 1.077 102 T HN 0.061 nan 8.240 nan 0.000 0.531 103 P HA -0.003 nan 4.420 nan 0.000 0.228 103 P C 0.752 177.972 177.300 -0.134 0.000 1.151 103 P CA 0.694 63.744 63.100 -0.084 0.000 0.770 103 P CB 0.113 31.803 31.700 -0.016 0.000 0.786 104 D N -0.451 119.859 120.400 -0.151 0.000 2.162 104 D HA -0.104 4.532 4.640 -0.005 0.000 0.203 104 D C 1.186 177.373 176.300 -0.188 0.000 0.967 104 D CA 1.152 55.074 54.000 -0.130 0.000 0.840 104 D CB -0.389 40.358 40.800 -0.089 0.000 0.972 104 D HN 0.229 nan 8.370 nan 0.000 0.482 105 D N 0.752 120.940 120.400 -0.353 0.000 2.144 105 D HA -0.118 4.519 4.640 -0.005 0.000 0.200 105 D C 1.918 177.895 176.300 -0.538 0.000 0.978 105 D CA 0.707 54.420 54.000 -0.479 0.000 0.833 105 D CB 0.060 40.277 40.800 -0.971 0.000 0.961 105 D HN 0.266 nan 8.370 nan 0.000 0.470 106 E N -0.138 119.714 120.200 -0.580 0.000 2.106 106 E HA -0.203 4.144 4.350 -0.005 0.000 0.192 106 E C 1.869 178.420 176.600 -0.081 0.000 0.984 106 E CA 0.586 56.889 56.400 -0.162 0.000 0.806 106 E CB 0.029 29.758 29.700 0.049 0.000 0.750 106 E HN 0.046 nan 8.360 nan 0.000 0.458 107 M N 0.398 119.932 119.600 -0.110 0.000 2.082 107 M HA -0.178 4.299 4.480 -0.005 0.000 0.258 107 M C 2.056 178.290 176.300 -0.110 0.000 1.069 107 M CA 1.415 56.667 55.300 -0.079 0.000 1.102 107 M CB -0.395 32.163 32.600 -0.070 0.000 1.336 107 M HN 0.089 nan 8.290 nan 0.000 0.404 108 V N -0.174 119.645 119.914 -0.157 0.000 2.261 108 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 108 V C 2.407 178.263 176.094 -0.398 0.000 1.047 108 V CA 1.790 63.937 62.300 -0.255 0.000 1.015 108 V CB -0.987 30.675 31.823 -0.269 0.000 0.642 108 V HN 0.567 nan 8.190 nan 0.000 0.446 109 L N 0.671 121.635 121.223 -0.432 0.000 2.081 109 L HA -0.221 4.116 4.340 -0.005 0.000 0.212 109 L C 2.305 179.107 176.870 -0.113 0.000 1.080 109 L CA 2.170 56.836 54.840 -0.291 0.000 0.754 109 L CB -1.000 41.194 42.059 0.224 0.000 0.893 109 L HN 0.435 nan 8.230 nan 0.000 0.433 110 N N 0.679 119.340 118.700 -0.066 0.000 2.166 110 N HA -0.184 4.552 4.740 -0.005 0.000 0.186 110 N C 1.706 177.177 175.510 -0.064 0.000 1.019 110 N CA 1.305 54.333 53.050 -0.036 0.000 0.856 110 N CB -0.127 38.351 38.487 -0.015 0.000 0.993 110 N HN 0.420 nan 8.380 nan 0.000 0.426 111 K N 0.315 120.658 120.400 -0.095 0.000 2.217 111 K HA 0.060 4.377 4.320 -0.005 0.000 0.202 111 K C 1.862 178.407 176.600 -0.092 0.000 1.051 111 K CA 0.539 56.773 56.287 -0.087 0.000 0.952 111 K CB 0.073 32.518 32.500 -0.091 0.000 0.736 111 K HN 0.156 nan 8.250 nan 0.000 0.453 112 L N 0.651 121.800 121.223 -0.124 0.000 2.013 112 L HA -0.056 4.281 4.340 -0.005 0.000 0.204 112 L C 2.463 179.290 176.870 -0.071 0.000 1.081 112 L CA 1.053 55.833 54.840 -0.100 0.000 0.751 112 L CB -0.986 40.994 42.059 -0.131 0.000 0.901 112 L HN 0.115 nan 8.230 nan 0.000 0.440 113 R N 2.329 122.783 120.500 -0.078 0.000 2.234 113 R HA -0.249 4.088 4.340 -0.005 0.000 0.262 113 R C 1.005 177.268 176.300 -0.061 0.000 1.150 113 R CA 2.098 58.150 56.100 -0.080 0.000 0.981 113 R CB -1.280 28.971 30.300 -0.082 0.000 0.899 113 R HN 0.625 nan 8.270 nan 0.000 0.458 114 E N 0.970 121.138 120.200 -0.053 0.000 2.515 114 E HA 0.319 4.666 4.350 -0.005 0.000 0.315 114 E C 0.037 176.611 176.600 -0.042 0.000 1.523 114 E CA 0.029 56.402 56.400 -0.044 0.000 1.704 114 E CB 0.548 30.223 29.700 -0.042 0.000 1.395 114 E HN 0.514 nan 8.360 nan 0.000 0.490 115 G N 0.994 109.771 108.800 -0.038 0.000 2.692 115 G HA2 0.325 4.282 3.960 -0.005 0.000 0.291 115 G HA3 0.325 4.282 3.960 -0.005 0.000 0.291 115 G C -0.342 174.547 174.900 -0.017 0.000 1.423 115 G CA -1.041 44.041 45.100 -0.028 0.000 0.843 115 G HN 0.183 nan 8.290 nan 0.000 0.486 116 K N -0.834 119.562 120.400 -0.007 0.000 2.374 116 K HA 0.603 4.920 4.320 -0.005 0.000 0.196 116 K C 0.749 177.363 176.600 0.025 0.000 1.023 116 K CA 0.672 56.961 56.287 0.004 0.000 1.103 116 K CB 0.968 33.469 32.500 0.003 0.000 0.848 116 K HN 0.600 nan 8.250 nan 0.000 0.528 117 A N 2.844 125.682 122.820 0.030 0.000 2.301 117 A HA 0.452 4.769 4.320 -0.005 0.000 0.298 117 A C -2.248 175.377 177.584 0.069 0.000 1.185 117 A CA -1.725 50.349 52.037 0.061 0.000 0.830 117 A CB -0.028 19.007 19.000 0.058 0.000 1.112 117 A HN 0.242 nan 8.150 nan 0.000 0.508 118 P HA 0.251 nan 4.420 nan 0.000 0.270 118 P C -0.572 176.782 177.300 0.091 0.000 1.223 118 P CA -0.005 63.161 63.100 0.109 0.000 0.785 118 P CB 1.074 32.894 31.700 0.199 0.000 0.923 119 V N 2.602 122.588 119.914 0.119 0.000 2.686 119 V HA 0.416 4.533 4.120 -0.005 0.000 0.306 119 V C -0.993 175.255 176.094 0.257 0.000 1.065 119 V CA -0.955 61.455 62.300 0.184 0.000 0.894 119 V CB 1.713 33.677 31.823 0.235 0.000 1.004 119 V HN 0.206 nan 8.190 nan 0.000 0.424 120 I N 6.637 127.312 120.570 0.176 0.000 2.353 120 I HA 0.434 4.601 4.170 -0.005 0.000 0.293 120 I C -0.054 176.102 176.117 0.065 0.000 0.992 120 I CA -0.407 60.956 61.300 0.105 0.000 1.268 120 I CB 1.522 39.538 38.000 0.026 0.000 1.387 120 I HN 0.544 nan 8.210 nan 0.000 0.478 121 L N 6.254 127.398 121.223 -0.131 0.000 2.257 121 L HA 0.608 4.944 4.340 -0.005 0.000 0.290 121 L C -0.192 176.527 176.870 -0.251 0.000 1.044 121 L CA -0.579 54.040 54.840 -0.368 0.000 0.810 121 L CB 0.988 42.512 42.059 -0.891 0.000 1.193 121 L HN 0.722 nan 8.230 nan 0.000 0.425 122 A N 5.592 128.286 122.820 -0.210 0.000 2.273 122 A HA 0.516 4.833 4.320 -0.005 0.000 0.320 122 A C -0.469 177.010 177.584 -0.175 0.000 1.358 122 A CA -0.469 51.477 52.037 -0.151 0.000 0.910 122 A CB 0.757 19.702 19.000 -0.092 0.000 1.159 122 A HN 0.451 nan 8.150 nan 0.000 0.526 123 V N 4.121 123.947 119.914 -0.147 0.000 2.339 123 V HA 0.127 4.244 4.120 -0.005 0.000 0.261 123 V C 0.411 176.461 176.094 -0.074 0.000 1.058 123 V CA -0.595 61.639 62.300 -0.111 0.000 0.897 123 V CB 0.045 31.816 31.823 -0.087 0.000 1.052 123 V HN 0.868 nan 8.190 nan 0.000 0.480 124 N N 3.400 122.059 118.700 -0.069 0.000 2.493 124 N HA 0.276 5.013 4.740 -0.005 0.000 0.275 124 N C 0.359 175.846 175.510 -0.038 0.000 1.186 124 N CA -0.481 52.537 53.050 -0.053 0.000 0.978 124 N CB 0.516 38.970 38.487 -0.054 0.000 1.184 124 N HN 0.578 nan 8.380 nan 0.000 0.487 125 K N -0.590 119.788 120.400 -0.037 0.000 3.077 125 K HA -0.168 4.149 4.320 -0.005 0.000 0.264 125 K C 0.634 177.218 176.600 -0.027 0.000 1.008 125 K CA 0.381 56.649 56.287 -0.031 0.000 0.740 125 K CB -1.714 30.768 32.500 -0.029 0.000 1.273 125 K HN 0.287 nan 8.250 nan 0.000 0.477 126 V N 0.685 120.583 119.914 -0.027 0.000 2.970 126 V HA -0.202 3.915 4.120 -0.005 0.000 0.260 126 V C 1.648 177.730 176.094 -0.021 0.000 1.100 126 V CA 2.145 64.433 62.300 -0.021 0.000 1.122 126 V CB -0.068 31.741 31.823 -0.023 0.000 0.721 126 V HN 0.455 nan 8.190 nan 0.000 0.483 127 D N 0.129 120.515 120.400 -0.024 0.000 2.249 127 D HA -0.161 4.476 4.640 -0.005 0.000 0.205 127 D C 1.783 178.070 176.300 -0.021 0.000 0.962 127 D CA 1.242 55.228 54.000 -0.022 0.000 0.860 127 D CB -0.364 40.421 40.800 -0.024 0.000 0.955 127 D HN 0.664 nan 8.370 nan 0.000 0.505 128 N N 1.623 120.309 118.700 -0.023 0.000 2.069 128 N HA -0.188 4.549 4.740 -0.005 0.000 0.191 128 N C 0.991 176.487 175.510 -0.023 0.000 1.031 128 N CA 0.718 53.755 53.050 -0.023 0.000 0.852 128 N CB -0.363 38.109 38.487 -0.025 0.000 1.018 128 N HN -0.001 nan 8.380 nan 0.000 0.423 129 V N 1.667 121.566 119.914 -0.025 0.000 2.415 129 V HA 0.007 4.124 4.120 -0.005 0.000 0.252 129 V C 1.001 177.082 176.094 -0.021 0.000 1.043 129 V CA 0.156 62.440 62.300 -0.027 0.000 1.149 129 V CB -0.357 31.448 31.823 -0.031 0.000 1.143 129 V HN 0.428 nan 8.190 nan 0.000 0.478 130 Q N 3.965 123.753 119.800 -0.021 0.000 2.436 130 Q HA 0.018 4.355 4.340 -0.005 0.000 0.209 130 Q C 0.792 176.782 176.000 -0.016 0.000 0.965 130 Q CA 1.204 56.996 55.803 -0.017 0.000 0.910 130 Q CB 0.188 28.916 28.738 -0.016 0.000 0.980 130 Q HN 0.892 nan 8.270 nan 0.000 0.491 131 E N 0.202 120.391 120.200 -0.019 0.000 2.373 131 E HA 0.036 4.382 4.350 -0.005 0.000 0.233 131 E C 0.384 176.974 176.600 -0.016 0.000 1.035 131 E CA -0.183 56.206 56.400 -0.018 0.000 0.930 131 E CB 0.649 30.335 29.700 -0.022 0.000 1.278 131 E HN 0.218 nan 8.360 nan 0.000 0.452 132 K N 1.233 121.627 120.400 -0.011 0.000 2.218 132 K HA -0.177 4.140 4.320 -0.005 0.000 0.205 132 K C 1.671 178.271 176.600 -0.001 0.000 1.046 132 K CA 1.669 57.953 56.287 -0.005 0.000 0.933 132 K CB -0.217 32.280 32.500 -0.004 0.000 0.728 132 K HN 0.253 nan 8.250 nan 0.000 0.454 133 A N 0.487 123.305 122.820 -0.005 0.000 2.234 133 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 133 A C 0.993 178.575 177.584 -0.004 0.000 1.167 133 A CA 1.799 53.833 52.037 -0.004 0.000 0.698 133 A CB -0.454 18.541 19.000 -0.008 0.000 0.779 133 A HN 0.494 nan 8.150 nan 0.000 0.475 134 D N -1.380 119.016 120.400 -0.007 0.000 2.379 134 D HA 0.094 4.730 4.640 -0.005 0.000 0.218 134 D C 1.819 178.132 176.300 0.023 0.000 1.006 134 D CA -0.077 53.915 54.000 -0.013 0.000 0.893 134 D CB -0.076 40.697 40.800 -0.045 0.000 1.019 134 D HN 0.282 nan 8.370 nan 0.000 0.503 135 L N 0.660 121.900 121.223 0.028 0.000 1.948 135 L HA -0.131 4.206 4.340 -0.005 0.000 0.212 135 L C 2.297 179.220 176.870 0.089 0.000 1.074 135 L CA 1.198 56.078 54.840 0.067 0.000 0.753 135 L CB -0.537 41.543 42.059 0.034 0.000 0.888 135 L HN 0.130 nan 8.230 nan 0.000 0.432 136 L N -0.166 121.085 121.223 0.047 0.000 1.997 136 L HA -0.238 4.098 4.340 -0.005 0.000 0.216 136 L C -0.233 176.667 176.870 0.051 0.000 1.074 136 L CA 1.991 56.853 54.840 0.036 0.000 0.763 136 L CB -1.423 40.647 42.059 0.019 0.000 0.890 136 L HN 0.230 nan 8.230 nan 0.000 0.434 137 P HA -0.189 nan 4.420 nan 0.000 0.215 137 P C 1.125 178.493 177.300 0.114 0.000 1.153 137 P CA 1.484 64.621 63.100 0.062 0.000 0.853 137 P CB -0.039 31.685 31.700 0.040 0.000 0.788 138 H N -0.327 118.760 119.070 0.029 0.000 2.293 138 H HA -0.057 4.495 4.556 -0.005 0.000 0.300 138 H C 1.834 177.224 175.328 0.103 0.000 1.082 138 H CA 1.499 57.595 56.048 0.079 0.000 1.308 138 H CB -1.063 28.724 29.762 0.042 0.000 1.375 138 H HN -0.069 nan 8.280 nan 0.000 0.495 139 L N 0.041 121.259 121.223 -0.008 0.000 2.079 139 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 139 L C 2.475 179.283 176.870 -0.102 0.000 1.081 139 L CA 1.607 56.380 54.840 -0.112 0.000 0.752 139 L CB -0.510 41.521 42.059 -0.045 0.000 0.896 139 L HN 0.483 nan 8.230 nan 0.000 0.433 140 Q N -0.960 118.825 119.800 -0.025 0.000 2.167 140 Q HA -0.206 4.130 4.340 -0.005 0.000 0.202 140 Q C 2.084 178.076 176.000 -0.014 0.000 0.970 140 Q CA 1.457 57.254 55.803 -0.010 0.000 0.855 140 Q CB -0.097 28.654 28.738 0.020 0.000 0.911 140 Q HN 0.491 nan 8.270 nan 0.000 0.438 141 F N 0.557 120.408 119.950 -0.166 0.000 2.293 141 F HA -0.050 4.473 4.527 -0.006 0.000 0.297 141 F C 1.544 177.167 175.800 -0.294 0.000 1.089 141 F CA 0.783 58.658 58.000 -0.209 0.000 1.377 141 F CB -0.063 38.802 39.000 -0.224 0.000 1.051 141 F HN -0.075 nan 8.300 nan 0.000 0.511 142 L N 0.458 121.266 121.223 -0.692 0.000 2.005 142 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 142 L C 2.868 179.594 176.870 -0.240 0.000 1.072 142 L CA 1.296 55.689 54.840 -0.744 0.000 0.744 142 L CB -1.246 40.455 42.059 -0.596 0.000 0.895 142 L HN 0.249 nan 8.230 nan 0.000 0.433 143 A N -1.001 121.765 122.820 -0.091 0.000 2.076 143 A HA -0.183 4.133 4.320 -0.005 0.000 0.220 143 A C 2.330 179.916 177.584 0.003 0.000 1.160 143 A CA 1.874 53.985 52.037 0.123 0.000 0.653 143 A CB -0.473 18.558 19.000 0.052 0.000 0.801 143 A HN 0.398 nan 8.150 nan 0.000 0.455 144 S N -0.427 115.192 115.700 -0.135 0.000 2.607 144 S HA -0.034 4.433 4.470 -0.005 0.000 0.224 144 S C 1.738 176.222 174.600 -0.193 0.000 0.969 144 S CA 0.521 58.632 58.200 -0.147 0.000 0.927 144 S CB -0.076 63.045 63.200 -0.132 0.000 0.772 144 S HN 0.585 nan 8.310 nan 0.000 0.533 145 Q N 0.396 120.057 119.800 -0.232 0.000 2.269 145 Q HA 0.260 4.597 4.340 -0.005 0.000 0.201 145 Q C 0.767 176.639 176.000 -0.213 0.000 0.946 145 Q CA 0.512 56.195 55.803 -0.200 0.000 0.877 145 Q CB -0.064 28.573 28.738 -0.168 0.000 0.963 145 Q HN 0.773 nan 8.270 nan 0.000 0.472 146 M N -3.293 116.076 119.600 -0.385 0.000 3.198 146 M HA 0.226 4.703 4.480 -0.005 0.000 0.273 146 M C -1.570 174.330 176.300 -0.667 0.000 0.983 146 M CA -0.516 54.481 55.300 -0.505 0.000 0.801 146 M CB 1.278 33.559 32.600 -0.531 0.000 1.603 146 M HN -0.136 nan 8.290 nan 0.000 0.559 147 N N 0.891 119.323 118.700 -0.447 0.000 2.448 147 N HA 0.402 5.139 4.740 -0.005 0.000 0.250 147 N C -1.647 173.683 175.510 -0.300 0.000 1.136 147 N CA -0.384 52.492 53.050 -0.290 0.000 0.953 147 N CB 0.354 38.759 38.487 -0.137 0.000 1.251 147 N HN 0.405 nan 8.380 nan 0.000 0.502 148 F N 2.480 122.432 119.950 0.003 0.000 2.429 148 F HA 0.101 4.625 4.527 -0.005 0.000 0.348 148 F C 1.547 177.357 175.800 0.016 0.000 1.109 148 F CA -0.527 57.484 58.000 0.019 0.000 1.232 148 F CB 0.836 39.845 39.000 0.015 0.000 1.157 148 F HN 0.367 nan 8.300 nan 0.000 0.564 149 L N 0.546 121.889 121.223 0.200 0.000 2.131 149 L HA -0.057 4.280 4.340 -0.005 0.000 0.210 149 L C 0.028 176.968 176.870 0.116 0.000 1.092 149 L CA 1.660 56.577 54.840 0.129 0.000 0.759 149 L CB 0.026 42.155 42.059 0.117 0.000 0.903 149 L HN 0.648 nan 8.230 nan 0.000 0.435 150 D N -1.372 119.109 120.400 0.135 0.000 2.663 150 D HA 0.304 4.940 4.640 -0.005 0.000 0.233 150 D C -1.320 175.000 176.300 0.034 0.000 1.240 150 D CA -0.436 53.608 54.000 0.074 0.000 0.774 150 D CB 1.834 42.657 40.800 0.037 0.000 1.443 150 D HN -0.104 nan 8.370 nan 0.000 0.441 151 I N 2.421 122.978 120.570 -0.021 0.000 2.420 151 I HA 0.340 4.507 4.170 -0.005 0.000 0.282 151 I C -0.343 175.722 176.117 -0.086 0.000 1.019 151 I CA -0.913 60.320 61.300 -0.112 0.000 1.130 151 I CB 1.361 39.287 38.000 -0.124 0.000 1.262 151 I HN 0.126 nan 8.210 nan 0.000 0.454 152 V N 9.241 129.097 119.914 -0.098 0.000 2.531 152 V HA 0.653 4.769 4.120 -0.005 0.000 0.301 152 V C -2.455 173.589 176.094 -0.082 0.000 1.034 152 V CA -1.902 60.354 62.300 -0.073 0.000 0.865 152 V CB 2.754 34.545 31.823 -0.053 0.000 0.995 152 V HN 0.504 nan 8.190 nan 0.000 0.424 153 P HA 0.487 nan 4.420 nan 0.000 0.290 153 P C -0.822 176.446 177.300 -0.054 0.000 1.276 153 P CA -0.251 62.813 63.100 -0.061 0.000 0.808 153 P CB 1.464 33.136 31.700 -0.047 0.000 0.966 154 I N -1.342 119.195 120.570 -0.056 0.000 3.174 154 I HA 0.713 4.879 4.170 -0.005 0.000 0.313 154 I C -0.816 175.272 176.117 -0.049 0.000 1.155 154 I CA -1.197 60.071 61.300 -0.054 0.000 0.977 154 I CB 2.407 40.371 38.000 -0.059 0.000 1.248 154 I HN 0.200 nan 8.210 nan 0.000 0.453 155 S N 1.495 117.165 115.700 -0.049 0.000 2.745 155 S HA 0.659 5.126 4.470 -0.005 0.000 0.283 155 S C 0.535 175.104 174.600 -0.052 0.000 1.170 155 S CA 0.013 58.185 58.200 -0.047 0.000 1.119 155 S CB 1.248 64.423 63.200 -0.043 0.000 1.035 155 S HN 0.933 nan 8.310 nan 0.000 0.483 156 A N 3.327 126.115 122.820 -0.053 0.000 2.019 156 A HA -0.049 4.267 4.320 -0.005 0.000 0.219 156 A C 1.789 179.341 177.584 -0.054 0.000 1.164 156 A CA 1.561 53.564 52.037 -0.057 0.000 0.644 156 A CB -0.419 18.546 19.000 -0.058 0.000 0.805 156 A HN 0.905 nan 8.150 nan 0.000 0.449 157 E N -0.920 119.252 120.200 -0.047 0.000 2.502 157 E HA -0.034 4.313 4.350 -0.005 0.000 0.194 157 E C 0.867 177.441 176.600 -0.043 0.000 1.062 157 E CA 1.210 57.585 56.400 -0.042 0.000 0.867 157 E CB 0.018 29.694 29.700 -0.039 0.000 0.888 157 E HN 0.453 nan 8.360 nan 0.000 0.510 158 T N -0.928 113.597 114.554 -0.049 0.000 2.964 158 T HA 0.240 4.587 4.350 -0.005 0.000 0.249 158 T C 1.001 175.661 174.700 -0.066 0.000 1.000 158 T CA 0.313 62.381 62.100 -0.054 0.000 0.992 158 T CB 0.908 69.748 68.868 -0.047 0.000 1.087 158 T HN 0.334 nan 8.240 nan 0.000 0.489 159 G N 1.972 110.733 108.800 -0.065 0.000 2.204 159 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.244 159 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.244 159 G C 0.678 175.539 174.900 -0.065 0.000 1.062 159 G CA 0.387 45.444 45.100 -0.071 0.000 0.798 159 G HN 0.363 nan 8.290 nan 0.000 0.496 160 L N 0.271 121.460 121.223 -0.057 0.000 1.957 160 L HA -0.063 4.274 4.340 -0.005 0.000 0.228 160 L C 1.714 178.554 176.870 -0.050 0.000 1.086 160 L CA 2.970 57.779 54.840 -0.051 0.000 0.796 160 L CB -0.271 41.761 42.059 -0.046 0.000 0.900 160 L HN 0.463 nan 8.230 nan 0.000 0.439 161 N N -2.111 116.559 118.700 -0.050 0.000 2.598 161 N HA 0.180 4.917 4.740 -0.005 0.000 0.309 161 N C 0.696 176.175 175.510 -0.051 0.000 1.645 161 N CA -0.191 52.831 53.050 -0.047 0.000 0.936 161 N CB 0.821 39.282 38.487 -0.043 0.000 1.323 161 N HN 0.054 nan 8.380 nan 0.000 0.497 162 V N 0.386 120.265 119.914 -0.058 0.000 2.649 162 V HA -0.164 3.953 4.120 -0.005 0.000 0.248 162 V C 2.058 178.117 176.094 -0.059 0.000 1.054 162 V CA 1.571 63.831 62.300 -0.066 0.000 1.073 162 V CB -0.238 31.536 31.823 -0.081 0.000 0.699 162 V HN 0.575 nan 8.190 nan 0.000 0.463 163 D N -0.352 120.015 120.400 -0.054 0.000 2.178 163 D HA -0.180 4.456 4.640 -0.005 0.000 0.201 163 D C 1.872 178.150 176.300 -0.036 0.000 0.980 163 D CA 1.843 55.816 54.000 -0.045 0.000 0.842 163 D CB -0.592 40.182 40.800 -0.043 0.000 0.948 163 D HN 0.382 nan 8.370 nan 0.000 0.472 164 T N 1.024 115.557 114.554 -0.035 0.000 2.737 164 T HA 0.033 4.380 4.350 -0.005 0.000 0.265 164 T C 2.204 176.890 174.700 -0.025 0.000 1.038 164 T CA 0.768 62.851 62.100 -0.028 0.000 1.144 164 T CB -0.181 68.670 68.868 -0.029 0.000 0.866 164 T HN 0.181 nan 8.240 nan 0.000 0.434 165 I N 1.318 121.871 120.570 -0.028 0.000 2.394 165 I HA -0.116 4.051 4.170 -0.005 0.000 0.251 165 I C 2.819 178.934 176.117 -0.003 0.000 1.136 165 I CA 0.741 62.029 61.300 -0.020 0.000 1.425 165 I CB -0.388 37.597 38.000 -0.024 0.000 1.079 165 I HN 0.185 nan 8.210 nan 0.000 0.425 166 A N 0.814 123.627 122.820 -0.011 0.000 1.930 166 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 166 A C 2.551 180.134 177.584 -0.003 0.000 1.175 166 A CA 1.720 53.760 52.037 0.005 0.000 0.627 166 A CB -0.662 18.324 19.000 -0.023 0.000 0.815 166 A HN 0.409 nan 8.150 nan 0.000 0.443 167 A N 0.017 122.824 122.820 -0.022 0.000 1.898 167 A HA -0.030 4.286 4.320 -0.005 0.000 0.216 167 A C 2.108 179.683 177.584 -0.015 0.000 1.181 167 A CA 1.429 53.444 52.037 -0.036 0.000 0.620 167 A CB -0.570 18.410 19.000 -0.033 0.000 0.819 167 A HN 0.486 nan 8.150 nan 0.000 0.442 168 I N -0.746 119.823 120.570 -0.001 0.000 2.226 168 I HA -0.199 3.968 4.170 -0.005 0.000 0.245 168 I C 2.372 178.505 176.117 0.028 0.000 1.100 168 I CA 0.961 62.274 61.300 0.021 0.000 1.374 168 I CB -0.434 37.544 38.000 -0.037 0.000 1.057 168 I HN 0.147 nan 8.210 nan 0.000 0.413 169 V N 1.253 121.161 119.914 -0.010 0.000 2.282 169 V HA -0.338 3.778 4.120 -0.005 0.000 0.249 169 V C 2.746 178.866 176.094 0.043 0.000 1.057 169 V CA 2.385 64.690 62.300 0.008 0.000 1.032 169 V CB -0.676 31.189 31.823 0.071 0.000 0.645 169 V HN 0.456 nan 8.190 nan 0.000 0.447 170 R N 0.065 120.565 120.500 0.001 0.000 2.115 170 R HA -0.173 4.164 4.340 -0.005 0.000 0.230 170 R C 2.209 178.482 176.300 -0.045 0.000 1.111 170 R CA 1.643 57.702 56.100 -0.068 0.000 0.976 170 R CB -0.236 29.914 30.300 -0.250 0.000 0.870 170 R HN 0.395 nan 8.270 nan 0.000 0.445 171 K N -0.667 119.745 120.400 0.020 0.000 2.519 171 K HA -0.103 4.213 4.320 -0.005 0.000 0.196 171 K C 0.878 177.512 176.600 0.056 0.000 1.041 171 K CA 0.950 57.260 56.287 0.038 0.000 0.954 171 K CB 0.032 32.592 32.500 0.101 0.000 0.774 171 K HN 0.452 nan 8.250 nan 0.000 0.480 172 H N -0.829 118.234 119.070 -0.011 0.000 2.755 172 H HA 0.149 4.702 4.556 -0.005 0.000 0.273 172 H C -0.307 175.053 175.328 0.053 0.000 1.055 172 H CA -0.256 55.807 56.048 0.025 0.000 1.191 172 H CB 0.599 30.380 29.762 0.031 0.000 1.536 172 H HN -0.001 nan 8.280 nan 0.000 0.529 173 L N 5.019 126.333 121.223 0.151 0.000 2.369 173 L HA 0.166 4.502 4.340 -0.005 0.000 0.279 173 L C -1.969 175.046 176.870 0.243 0.000 1.108 173 L CA -1.714 53.235 54.840 0.182 0.000 0.852 173 L CB 0.506 42.695 42.059 0.218 0.000 1.169 173 L HN -0.068 nan 8.230 nan 0.000 0.452 174 P HA 0.007 nan 4.420 nan 0.000 0.272 174 P C -0.421 177.050 177.300 0.285 0.000 1.223 174 P CA -0.390 62.843 63.100 0.222 0.000 0.784 174 P CB 0.805 32.598 31.700 0.154 0.000 0.923 175 E N 0.559 120.892 120.200 0.222 0.000 2.351 175 E HA 0.369 4.716 4.350 -0.005 0.000 0.266 175 E C -0.465 176.097 176.600 -0.064 0.000 1.031 175 E CA 0.244 56.620 56.400 -0.040 0.000 0.911 175 E CB 0.201 29.844 29.700 -0.095 0.000 0.986 175 E HN 0.567 nan 8.360 nan 0.000 0.446 176 A N 3.303 126.046 122.820 -0.127 0.000 2.522 176 A HA 0.243 4.560 4.320 -0.005 0.000 0.291 176 A C -0.542 176.985 177.584 -0.095 0.000 1.039 176 A CA -0.648 51.340 52.037 -0.083 0.000 0.643 176 A CB 1.420 20.420 19.000 -0.000 0.000 1.310 176 A HN 0.463 nan 8.150 nan 0.000 0.436 177 T N 0.665 115.144 114.554 -0.125 0.000 2.913 177 T HA 0.496 4.843 4.350 -0.005 0.000 0.297 177 T C -0.012 174.667 174.700 -0.035 0.000 1.029 177 T CA -0.123 61.887 62.100 -0.149 0.000 1.104 177 T CB -0.171 68.586 68.868 -0.185 0.000 0.964 177 T HN 0.538 nan 8.240 nan 0.000 0.532 178 H N 3.387 122.391 119.070 -0.111 0.000 2.897 178 H HA 0.116 4.669 4.556 -0.006 0.000 0.347 178 H C 1.420 176.694 175.328 -0.090 0.000 1.068 178 H CA 0.138 56.158 56.048 -0.046 0.000 1.426 178 H CB 0.380 30.137 29.762 -0.009 0.000 1.410 178 H HN 0.691 nan 8.280 nan 0.000 0.597 179 H N 1.979 121.065 119.070 0.027 0.000 2.448 179 H HA 0.015 4.568 4.556 -0.006 0.000 0.292 179 H C 0.024 175.117 175.328 -0.390 0.000 1.035 179 H CA 0.731 56.658 56.048 -0.201 0.000 1.349 179 H CB 0.440 30.019 29.762 -0.305 0.000 1.425 179 H HN 0.304 nan 8.280 nan 0.000 0.539 180 F N 0.414 120.381 119.950 0.028 0.000 2.507 180 F HA 0.357 4.881 4.527 -0.005 0.000 0.327 180 F C -1.884 173.910 175.800 -0.011 0.000 1.068 180 F CA -2.560 55.382 58.000 -0.097 0.000 0.965 180 F CB 1.157 40.086 39.000 -0.118 0.000 1.192 180 F HN -0.149 nan 8.300 nan 0.000 0.476 181 P HA 0.137 nan 4.420 nan 0.000 0.274 181 P C 0.406 177.843 177.300 0.229 0.000 1.246 181 P CA -0.203 63.018 63.100 0.202 0.000 0.795 181 P CB 0.757 32.613 31.700 0.261 0.000 1.006 182 E N 0.489 120.791 120.200 0.170 0.000 2.019 182 E HA -0.198 4.149 4.350 -0.005 0.000 0.208 182 E C 0.094 176.768 176.600 0.124 0.000 1.030 182 E CA 1.467 57.945 56.400 0.130 0.000 0.856 182 E CB -0.260 29.499 29.700 0.099 0.000 0.781 182 E HN 0.528 nan 8.360 nan 0.000 0.471 183 D N -0.068 120.406 120.400 0.123 0.000 2.889 183 D HA 0.040 4.677 4.640 -0.005 0.000 0.243 183 D C -0.595 175.766 176.300 0.102 0.000 1.270 183 D CA -0.038 54.020 54.000 0.096 0.000 0.838 183 D CB -0.398 40.444 40.800 0.069 0.000 1.040 183 D HN 0.100 nan 8.370 nan 0.000 0.480 184 Y N 1.702 122.019 120.300 0.028 0.000 2.578 184 Y HA 0.021 4.568 4.550 -0.005 0.000 0.339 184 Y C 0.821 176.686 175.900 -0.058 0.000 1.231 184 Y CA -0.079 58.037 58.100 0.027 0.000 1.461 184 Y CB 0.566 39.101 38.460 0.126 0.000 1.323 184 Y HN 0.057 nan 8.280 nan 0.000 0.590 185 I N 2.898 123.257 120.570 -0.351 0.000 2.339 185 I HA 0.257 4.424 4.170 -0.005 0.000 0.290 185 I C 0.380 176.355 176.117 -0.238 0.000 0.994 185 I CA -0.523 60.593 61.300 -0.307 0.000 1.191 185 I CB 1.494 39.301 38.000 -0.321 0.000 1.343 185 I HN 0.621 nan 8.210 nan 0.000 0.458 186 T N 0.763 115.192 114.554 -0.209 0.000 3.067 186 T HA -0.010 4.337 4.350 -0.005 0.000 0.257 186 T C 0.425 175.054 174.700 -0.118 0.000 1.105 186 T CA 0.470 62.506 62.100 -0.107 0.000 1.104 186 T CB -0.232 68.605 68.868 -0.051 0.000 0.925 186 T HN 0.599 nan 8.240 nan 0.000 0.498 187 D N 1.580 121.790 120.400 -0.316 0.000 2.460 187 D HA 0.225 4.862 4.640 -0.005 0.000 0.232 187 D C 0.767 176.922 176.300 -0.242 0.000 1.079 187 D CA -0.687 53.145 54.000 -0.279 0.000 0.864 187 D CB 0.719 41.258 40.800 -0.434 0.000 1.048 187 D HN 0.143 nan 8.370 nan 0.000 0.523 188 R N 1.829 122.279 120.500 -0.082 0.000 2.393 188 R HA 0.147 4.484 4.340 -0.005 0.000 0.244 188 R C 0.803 177.123 176.300 0.032 0.000 0.920 188 R CA -0.413 55.671 56.100 -0.027 0.000 1.076 188 R CB -0.242 30.037 30.300 -0.035 0.000 1.119 188 R HN 0.342 nan 8.270 nan 0.000 0.524 189 S N 0.614 116.335 115.700 0.034 0.000 2.584 189 S HA 0.012 4.478 4.470 -0.005 0.000 0.270 189 S C 1.171 175.763 174.600 -0.013 0.000 1.346 189 S CA -0.487 57.704 58.200 -0.014 0.000 1.018 189 S CB 1.320 64.494 63.200 -0.045 0.000 0.899 189 S HN 0.222 nan 8.310 nan 0.000 0.542 190 Q N 0.777 120.455 119.800 -0.203 0.000 2.124 190 Q HA -0.126 4.210 4.340 -0.005 0.000 0.202 190 Q C 2.322 178.116 176.000 -0.343 0.000 0.977 190 Q CA 1.085 56.717 55.803 -0.285 0.000 0.850 190 Q CB -0.253 27.884 28.738 -1.001 0.000 0.901 190 Q HN 0.739 nan 8.270 nan 0.000 0.429 191 R N 0.080 120.217 120.500 -0.604 0.000 2.091 191 R HA -0.169 4.168 4.340 -0.005 0.000 0.238 191 R C 2.029 178.308 176.300 -0.035 0.000 1.136 191 R CA 1.389 57.260 56.100 -0.381 0.000 0.959 191 R CB -0.204 29.934 30.300 -0.270 0.000 0.856 191 R HN 0.216 nan 8.270 nan 0.000 0.437 192 F N 0.556 120.470 119.950 -0.061 0.000 2.259 192 F HA -0.067 4.458 4.527 -0.005 0.000 0.298 192 F C 2.061 177.887 175.800 0.043 0.000 1.088 192 F CA 1.163 59.165 58.000 0.002 0.000 1.358 192 F CB 0.001 38.997 39.000 -0.006 0.000 1.040 192 F HN -0.051 nan 8.300 nan 0.000 0.505 193 M N -0.110 119.595 119.600 0.174 0.000 2.149 193 M HA -0.209 4.267 4.480 -0.005 0.000 0.261 193 M C 2.468 178.782 176.300 0.025 0.000 1.064 193 M CA 1.664 57.045 55.300 0.134 0.000 1.102 193 M CB -0.872 31.883 32.600 0.259 0.000 1.369 193 M HN 0.292 nan 8.290 nan 0.000 0.408 194 A N 0.376 123.295 122.820 0.165 0.000 1.845 194 A HA -0.161 4.156 4.320 -0.005 0.000 0.215 194 A C 2.299 179.875 177.584 -0.013 0.000 1.195 194 A CA 2.273 54.414 52.037 0.174 0.000 0.616 194 A CB -0.985 18.264 19.000 0.415 0.000 0.832 194 A HN 0.491 nan 8.150 nan 0.000 0.443 195 S N -0.073 115.554 115.700 -0.120 0.000 2.387 195 S HA -0.217 4.250 4.470 -0.005 0.000 0.230 195 S C 1.887 176.322 174.600 -0.275 0.000 1.035 195 S CA 1.665 59.737 58.200 -0.214 0.000 1.014 195 S CB -0.358 62.624 63.200 -0.364 0.000 0.836 195 S HN 0.669 nan 8.310 nan 0.000 0.466 196 E N 1.485 121.446 120.200 -0.398 0.000 2.110 196 E HA -0.041 4.306 4.350 -0.005 0.000 0.193 196 E C 1.731 178.251 176.600 -0.133 0.000 0.988 196 E CA 0.999 57.225 56.400 -0.290 0.000 0.804 196 E CB -0.444 29.107 29.700 -0.249 0.000 0.745 196 E HN 0.591 nan 8.360 nan 0.000 0.458 197 I N 0.029 120.536 120.570 -0.106 0.000 2.315 197 I HA -0.206 3.961 4.170 -0.005 0.000 0.248 197 I C 2.166 178.260 176.117 -0.038 0.000 1.117 197 I CA 0.779 62.038 61.300 -0.068 0.000 1.404 197 I CB -0.177 37.776 38.000 -0.078 0.000 1.071 197 I HN 0.125 nan 8.210 nan 0.000 0.419 198 I N -0.066 120.483 120.570 -0.035 0.000 2.226 198 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 198 I C 2.731 178.842 176.117 -0.011 0.000 1.100 198 I CA 1.125 62.421 61.300 -0.007 0.000 1.374 198 I CB -0.530 37.468 38.000 -0.003 0.000 1.057 198 I HN 0.161 nan 8.210 nan 0.000 0.413 199 R N 1.155 121.628 120.500 -0.045 0.000 2.103 199 R HA -0.227 4.110 4.340 -0.005 0.000 0.242 199 R C 2.165 178.445 176.300 -0.033 0.000 1.142 199 R CA 2.155 58.230 56.100 -0.043 0.000 0.960 199 R CB -0.247 30.011 30.300 -0.069 0.000 0.858 199 R HN 0.543 nan 8.270 nan 0.000 0.439 200 E N -0.115 120.060 120.200 -0.041 0.000 2.072 200 E HA -0.134 4.212 4.350 -0.005 0.000 0.190 200 E C 1.977 178.536 176.600 -0.068 0.000 0.982 200 E CA 0.638 57.005 56.400 -0.056 0.000 0.803 200 E CB -0.012 29.652 29.700 -0.061 0.000 0.755 200 E HN 0.091 nan 8.360 nan 0.000 0.453 201 K N 1.051 121.446 120.400 -0.009 0.000 2.097 201 K HA -0.095 4.221 4.320 -0.005 0.000 0.206 201 K C 2.207 178.884 176.600 0.127 0.000 1.049 201 K CA 0.881 57.219 56.287 0.085 0.000 0.933 201 K CB -0.430 32.198 32.500 0.213 0.000 0.717 201 K HN 0.204 nan 8.250 nan 0.000 0.442 202 L N 0.070 121.336 121.223 0.072 0.000 2.027 202 L HA -0.153 4.184 4.340 -0.005 0.000 0.206 202 L C 2.611 179.488 176.870 0.011 0.000 1.074 202 L CA 1.003 55.880 54.840 0.061 0.000 0.745 202 L CB -0.379 41.696 42.059 0.027 0.000 0.898 202 L HN 0.103 nan 8.230 nan 0.000 0.433 203 M N -0.176 119.404 119.600 -0.034 0.000 2.108 203 M HA -0.224 4.253 4.480 -0.005 0.000 0.261 203 M C 2.300 178.536 176.300 -0.107 0.000 1.066 203 M CA 1.814 57.076 55.300 -0.064 0.000 1.107 203 M CB -0.287 32.274 32.600 -0.066 0.000 1.356 203 M HN -0.063 nan 8.290 nan 0.000 0.406 204 R N -1.188 119.196 120.500 -0.193 0.000 2.061 204 R HA -0.074 4.263 4.340 -0.005 0.000 0.230 204 R C 1.784 177.865 176.300 -0.365 0.000 1.140 204 R CA 2.168 58.048 56.100 -0.367 0.000 0.940 204 R CB -0.426 29.492 30.300 -0.637 0.000 0.839 204 R HN 0.403 nan 8.270 nan 0.000 0.429 205 F N 0.104 120.041 119.950 -0.021 0.000 2.293 205 F HA 0.048 4.574 4.527 -0.003 0.000 0.297 205 F C 1.905 177.693 175.800 -0.020 0.000 1.089 205 F CA 0.617 58.605 58.000 -0.019 0.000 1.377 205 F CB -0.311 38.678 39.000 -0.019 0.000 1.051 205 F HN -0.014 nan 8.300 nan 0.000 0.511 206 L N -0.653 120.646 121.223 0.127 0.000 2.093 206 L HA 0.039 4.376 4.340 -0.005 0.000 0.208 206 L C 2.007 178.895 176.870 0.029 0.000 1.085 206 L CA 0.956 55.835 54.840 0.065 0.000 0.755 206 L CB -1.376 40.702 42.059 0.032 0.000 0.904 206 L HN 0.390 nan 8.230 nan 0.000 0.435 207 G N 0.082 108.882 108.800 0.000 0.000 2.550 207 G HA2 -0.431 3.525 3.960 -0.005 0.000 0.277 207 G HA3 -0.431 3.525 3.960 -0.005 0.000 0.277 207 G C 0.893 175.777 174.900 -0.026 0.000 1.190 207 G CA 0.581 45.671 45.100 -0.017 0.000 0.971 207 G HN 0.403 nan 8.290 nan 0.000 0.559 208 A N -0.369 122.440 122.820 -0.018 0.000 2.125 208 A HA 0.166 4.483 4.320 -0.005 0.000 0.219 208 A C 1.987 179.557 177.584 -0.023 0.000 1.156 208 A CA 2.358 54.381 52.037 -0.022 0.000 0.671 208 A CB -0.319 18.675 19.000 -0.011 0.000 0.794 208 A HN 0.726 nan 8.150 nan 0.000 0.459 209 E N -0.735 119.457 120.200 -0.014 0.000 2.479 209 E HA 0.181 4.528 4.350 -0.005 0.000 0.193 209 E C 0.045 176.632 176.600 -0.022 0.000 1.049 209 E CA -0.415 55.979 56.400 -0.010 0.000 0.870 209 E CB 0.051 29.753 29.700 0.005 0.000 0.944 209 E HN 0.489 nan 8.360 nan 0.000 0.492 210 L N 2.948 124.144 121.223 -0.044 0.000 2.410 210 L HA 0.182 4.519 4.340 -0.005 0.000 0.273 210 L C -2.070 174.739 176.870 -0.101 0.000 1.144 210 L CA -1.133 53.669 54.840 -0.063 0.000 0.863 210 L CB 0.457 42.466 42.059 -0.083 0.000 1.140 210 L HN 0.020 nan 8.230 nan 0.000 0.463 211 P HA 0.235 nan 4.420 nan 0.000 0.284 211 P C -1.103 176.138 177.300 -0.099 0.000 1.287 211 P CA -0.530 62.536 63.100 -0.057 0.000 0.824 211 P CB 0.959 32.666 31.700 0.012 0.000 1.180 212 Y N -0.830 119.468 120.300 -0.003 0.000 2.281 212 Y HA 0.097 4.644 4.550 -0.005 0.000 0.337 212 Y C 1.679 177.572 175.900 -0.011 0.000 1.304 212 Y CA 1.087 59.183 58.100 -0.007 0.000 1.465 212 Y CB 0.172 38.627 38.460 -0.009 0.000 1.350 212 Y HN 0.426 nan 8.280 nan 0.000 0.575 213 S N -1.190 114.621 115.700 0.184 0.000 3.561 213 S HA -0.141 4.326 4.470 -0.005 0.000 0.318 213 S C -0.362 174.262 174.600 0.040 0.000 1.181 213 S CA 0.228 58.481 58.200 0.087 0.000 0.916 213 S CB -2.172 61.068 63.200 0.067 0.000 0.966 213 S HN 0.387 nan 8.310 nan 0.000 0.550 214 V N 1.210 121.140 119.914 0.027 0.000 2.775 214 V HA 0.538 4.655 4.120 -0.005 0.000 0.299 214 V C 0.822 176.918 176.094 0.003 0.000 1.062 214 V CA 0.088 62.392 62.300 0.008 0.000 1.063 214 V CB 1.706 33.529 31.823 -0.000 0.000 0.994 214 V HN 0.424 nan 8.190 nan 0.000 0.483 215 T N 3.048 117.599 114.554 -0.005 0.000 2.991 215 T HA 0.473 4.819 4.350 -0.005 0.000 0.303 215 T C -0.557 174.138 174.700 -0.008 0.000 1.015 215 T CA -0.337 61.759 62.100 -0.007 0.000 1.007 215 T CB 1.613 70.474 68.868 -0.013 0.000 1.034 215 T HN 0.366 nan 8.240 nan 0.000 0.446 216 V N 3.133 123.041 119.914 -0.011 0.000 2.716 216 V HA 0.768 4.885 4.120 -0.005 0.000 0.304 216 V C 0.087 176.175 176.094 -0.010 0.000 1.053 216 V CA -0.528 61.766 62.300 -0.011 0.000 0.984 216 V CB 1.581 33.384 31.823 -0.033 0.000 1.021 216 V HN 0.986 nan 8.190 nan 0.000 0.467 217 E N 3.004 123.209 120.200 0.009 0.000 2.451 217 E HA 0.316 4.662 4.350 -0.005 0.000 0.295 217 E C -2.008 174.624 176.600 0.054 0.000 0.966 217 E CA -0.793 55.619 56.400 0.021 0.000 0.808 217 E CB 1.418 31.129 29.700 0.017 0.000 1.242 217 E HN 0.409 nan 8.360 nan 0.000 0.412 218 I N 4.990 125.599 120.570 0.066 0.000 2.322 218 I HA 0.068 4.235 4.170 -0.005 0.000 0.292 218 I C 1.401 177.581 176.117 0.105 0.000 1.060 218 I CA 0.086 61.451 61.300 0.109 0.000 1.309 218 I CB 0.406 38.502 38.000 0.160 0.000 1.415 218 I HN 0.807 nan 8.210 nan 0.000 0.492 219 E N 6.825 127.089 120.200 0.106 0.000 2.371 219 E HA -0.036 4.311 4.350 -0.005 0.000 0.194 219 E C 0.587 177.243 176.600 0.093 0.000 1.012 219 E CA 0.127 56.580 56.400 0.087 0.000 0.860 219 E CB 0.501 30.249 29.700 0.081 0.000 0.811 219 E HN 0.628 nan 8.360 nan 0.000 0.502 220 R N -0.313 120.258 120.500 0.118 0.000 2.563 220 R HA 0.348 4.685 4.340 -0.005 0.000 0.262 220 R C -2.299 174.100 176.300 0.164 0.000 1.128 220 R CA -0.736 55.438 56.100 0.124 0.000 0.969 220 R CB 1.040 31.392 30.300 0.085 0.000 1.251 220 R HN 0.047 nan 8.270 nan 0.000 0.442 221 F N 5.547 125.515 119.950 0.030 0.000 2.745 221 F HA 0.534 5.058 4.527 -0.005 0.000 0.343 221 F C -1.209 174.614 175.800 0.040 0.000 1.196 221 F CA -0.186 57.821 58.000 0.012 0.000 1.021 221 F CB 1.621 40.594 39.000 -0.044 0.000 1.297 221 F HN 0.532 nan 8.300 nan 0.000 0.486 222 V N 1.165 121.171 119.914 0.153 0.000 3.096 222 V HA 0.861 4.977 4.120 -0.005 0.000 0.310 222 V C -0.608 175.613 176.094 0.213 0.000 1.438 222 V CA -0.318 62.119 62.300 0.228 0.000 1.042 222 V CB 1.121 33.025 31.823 0.135 0.000 1.069 222 V HN 0.741 nan 8.190 nan 0.000 0.470 223 S N -0.088 115.696 115.700 0.140 0.000 2.776 223 S HA 0.710 5.177 4.470 -0.005 0.000 0.306 223 S C -0.590 174.024 174.600 0.023 0.000 1.114 223 S CA -0.796 57.425 58.200 0.034 0.000 0.973 223 S CB 1.373 64.564 63.200 -0.016 0.000 1.250 223 S HN 1.015 nan 8.310 nan 0.000 0.549 224 N N -0.757 117.938 118.700 -0.007 0.000 2.761 224 N HA 0.294 5.031 4.740 -0.005 0.000 0.283 224 N C -0.184 175.324 175.510 -0.003 0.000 1.377 224 N CA -0.739 52.314 53.050 0.005 0.000 0.791 224 N CB 1.219 39.710 38.487 0.006 0.000 1.540 224 N HN 0.669 nan 8.380 nan 0.000 0.539 225 E N 0.194 120.395 120.200 0.002 0.000 2.427 225 E HA 0.004 4.351 4.350 -0.005 0.000 0.196 225 E C 0.457 177.052 176.600 -0.008 0.000 1.028 225 E CA 0.704 57.103 56.400 -0.001 0.000 0.864 225 E CB 0.312 30.014 29.700 0.003 0.000 0.813 225 E HN 0.271 nan 8.360 nan 0.000 0.514 226 R N -0.532 119.961 120.500 -0.011 0.000 2.397 226 R HA 0.214 4.551 4.340 -0.005 0.000 0.241 226 R C 0.722 177.005 176.300 -0.028 0.000 0.914 226 R CA 0.486 56.576 56.100 -0.017 0.000 1.071 226 R CB 0.560 30.850 30.300 -0.015 0.000 1.116 226 R HN 0.118 nan 8.270 nan 0.000 0.524 227 G N 0.069 108.847 108.800 -0.036 0.000 2.758 227 G HA2 0.217 4.173 3.960 -0.005 0.000 0.686 227 G HA3 0.217 4.173 3.960 -0.005 0.000 0.686 227 G C 0.068 174.921 174.900 -0.079 0.000 1.389 227 G CA -0.110 44.951 45.100 -0.065 0.000 0.845 227 G HN 0.632 nan 8.290 nan 0.000 0.572 228 G N -1.129 107.581 108.800 -0.150 0.000 2.498 228 G HA2 0.398 4.355 3.960 -0.005 0.000 0.651 228 G HA3 0.398 4.355 3.960 -0.005 0.000 0.651 228 G C -0.989 173.787 174.900 -0.206 0.000 1.284 228 G CA 0.157 45.161 45.100 -0.160 0.000 0.950 228 G HN 1.864 nan 8.290 nan 0.000 0.511 229 Y N 1.024 121.298 120.300 -0.043 0.000 2.356 229 Y HA 0.490 5.036 4.550 -0.006 0.000 0.334 229 Y C -0.064 175.729 175.900 -0.177 0.000 0.958 229 Y CA -1.321 56.686 58.100 -0.155 0.000 1.196 229 Y CB 1.818 40.151 38.460 -0.211 0.000 1.137 229 Y HN 0.389 nan 8.280 nan 0.000 0.485 230 D N 4.932 125.332 120.400 0.001 0.000 2.428 230 D HA 0.342 4.979 4.640 -0.005 0.000 0.221 230 D C -0.606 175.595 176.300 -0.165 0.000 1.123 230 D CA 0.129 54.108 54.000 -0.034 0.000 0.869 230 D CB 0.446 41.264 40.800 0.030 0.000 1.032 230 D HN 0.375 nan 8.370 nan 0.000 0.506 231 I N 2.381 122.829 120.570 -0.204 0.000 2.378 231 I HA 0.244 4.411 4.170 -0.005 0.000 0.291 231 I C -0.017 176.058 176.117 -0.071 0.000 0.992 231 I CA -0.674 60.505 61.300 -0.201 0.000 1.154 231 I CB 1.426 39.247 38.000 -0.299 0.000 1.315 231 I HN -0.015 nan 8.210 nan 0.000 0.448 232 N N 3.893 122.607 118.700 0.022 0.000 2.518 232 N HA 0.524 5.261 4.740 -0.005 0.000 0.254 232 N C -0.256 175.343 175.510 0.148 0.000 0.979 232 N CA -0.251 52.862 53.050 0.105 0.000 0.930 232 N CB 1.788 40.360 38.487 0.142 0.000 1.152 232 N HN 0.745 nan 8.380 nan 0.000 0.505 233 G N 1.010 109.902 108.800 0.153 0.000 2.377 233 G HA2 0.534 4.491 3.960 -0.005 0.000 0.299 233 G HA3 0.534 4.491 3.960 -0.005 0.000 0.299 233 G C -1.068 173.965 174.900 0.221 0.000 1.150 233 G CA -0.222 44.965 45.100 0.146 0.000 0.847 233 G HN 0.415 nan 8.290 nan 0.000 0.501 234 L N 2.635 123.957 121.223 0.164 0.000 2.372 234 L HA 0.509 4.846 4.340 -0.005 0.000 0.273 234 L C -0.436 176.490 176.870 0.094 0.000 0.989 234 L CA -0.562 54.380 54.840 0.170 0.000 0.841 234 L CB 1.352 43.478 42.059 0.112 0.000 1.225 234 L HN 0.437 nan 8.230 nan 0.000 0.414 235 I N 6.272 126.905 120.570 0.104 0.000 2.310 235 I HA 0.253 4.420 4.170 -0.005 0.000 0.287 235 I C -0.639 175.488 176.117 0.017 0.000 1.073 235 I CA -0.428 60.904 61.300 0.053 0.000 1.216 235 I CB 0.632 38.669 38.000 0.062 0.000 1.415 235 I HN 0.408 nan 8.210 nan 0.000 0.480 236 L N 7.253 128.463 121.223 -0.022 0.000 2.326 236 L HA 0.527 4.863 4.340 -0.005 0.000 0.278 236 L C 0.070 176.917 176.870 -0.039 0.000 1.092 236 L CA -0.321 54.481 54.840 -0.064 0.000 0.810 236 L CB 1.462 43.466 42.059 -0.093 0.000 1.153 236 L HN 0.381 nan 8.230 nan 0.000 0.439 237 V N 2.155 122.044 119.914 -0.042 0.000 3.074 237 V HA 0.449 4.566 4.120 -0.005 0.000 0.314 237 V C 0.591 176.669 176.094 -0.026 0.000 1.117 237 V CA -0.394 61.894 62.300 -0.019 0.000 1.014 237 V CB 2.238 34.060 31.823 -0.002 0.000 1.057 237 V HN 0.798 nan 8.190 nan 0.000 0.438 238 E N 2.189 122.384 120.200 -0.008 0.000 2.021 238 E HA 0.103 4.450 4.350 -0.005 0.000 0.189 238 E C 0.791 177.385 176.600 -0.010 0.000 0.980 238 E CA 0.927 57.321 56.400 -0.010 0.000 0.803 238 E CB 0.037 29.741 29.700 0.007 0.000 0.766 238 E HN 0.575 nan 8.360 nan 0.000 0.449 239 R N 0.746 121.248 120.500 0.002 0.000 2.607 239 R HA 0.149 4.485 4.340 -0.005 0.000 0.261 239 R C 1.418 177.722 176.300 0.008 0.000 1.051 239 R CA -0.459 55.644 56.100 0.005 0.000 1.110 239 R CB 0.721 31.028 30.300 0.012 0.000 1.158 239 R HN 0.041 nan 8.270 nan 0.000 0.543 240 E N 0.945 121.152 120.200 0.012 0.000 2.028 240 E HA -0.065 4.282 4.350 -0.005 0.000 0.190 240 E C 1.811 178.426 176.600 0.024 0.000 0.984 240 E CA 1.478 57.890 56.400 0.020 0.000 0.800 240 E CB -0.311 29.402 29.700 0.021 0.000 0.758 240 E HN 0.889 nan 8.360 nan 0.000 0.448 241 G N 0.789 109.602 108.800 0.021 0.000 2.448 241 G HA2 -0.281 3.675 3.960 -0.005 0.000 0.219 241 G HA3 -0.281 3.675 3.960 -0.005 0.000 0.219 241 G C 1.539 176.452 174.900 0.022 0.000 1.127 241 G CA 0.592 45.704 45.100 0.021 0.000 0.766 241 G HN 0.270 nan 8.290 nan 0.000 0.552 242 Q N -0.355 119.458 119.800 0.021 0.000 2.119 242 Q HA -0.011 4.326 4.340 -0.005 0.000 0.201 242 Q C 2.480 178.494 176.000 0.024 0.000 0.972 242 Q CA 1.111 56.926 55.803 0.020 0.000 0.847 242 Q CB -0.117 28.632 28.738 0.019 0.000 0.903 242 Q HN 0.482 nan 8.270 nan 0.000 0.433 243 K N 0.753 121.170 120.400 0.029 0.000 2.152 243 K HA -0.204 4.113 4.320 -0.005 0.000 0.206 243 K C 1.586 178.212 176.600 0.044 0.000 1.048 243 K CA 1.195 57.507 56.287 0.041 0.000 0.933 243 K CB 0.181 32.713 32.500 0.053 0.000 0.721 243 K HN -0.112 nan 8.250 nan 0.000 0.447 244 K N 0.187 120.609 120.400 0.036 0.000 2.288 244 K HA -0.019 4.297 4.320 -0.005 0.000 0.201 244 K C 1.788 178.402 176.600 0.023 0.000 1.048 244 K CA 0.866 57.171 56.287 0.031 0.000 0.956 244 K CB -0.034 32.481 32.500 0.026 0.000 0.746 244 K HN 0.105 nan 8.250 nan 0.000 0.461 245 M N -0.521 119.093 119.600 0.022 0.000 2.064 245 M HA -0.136 4.341 4.480 -0.005 0.000 0.260 245 M C 1.651 177.963 176.300 0.020 0.000 1.073 245 M CA 1.352 56.664 55.300 0.019 0.000 1.124 245 M CB -0.082 32.528 32.600 0.018 0.000 1.326 245 M HN -0.103 nan 8.290 nan 0.000 0.410 246 V N 0.258 120.186 119.914 0.025 0.000 2.453 246 V HA -0.297 3.820 4.120 -0.005 0.000 0.252 246 V C 2.182 178.286 176.094 0.017 0.000 1.068 246 V CA 1.838 64.154 62.300 0.026 0.000 1.070 246 V CB -0.904 30.939 31.823 0.034 0.000 0.664 246 V HN 0.495 nan 8.190 nan 0.000 0.461 247 I N -0.528 120.053 120.570 0.018 0.000 2.333 247 I HA 0.213 4.380 4.170 -0.005 0.000 0.246 247 I C 1.479 177.591 176.117 -0.007 0.000 1.106 247 I CA 0.988 62.292 61.300 0.006 0.000 1.411 247 I CB -0.623 37.389 38.000 0.020 0.000 1.082 247 I HN 0.513 nan 8.210 nan 0.000 0.420 248 G N 1.444 110.244 108.800 0.000 0.000 2.888 248 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.441 248 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.441 248 G C -0.129 174.766 174.900 -0.009 0.000 1.461 248 G CA -0.055 45.042 45.100 -0.005 0.000 0.897 248 G HN 0.637 nan 8.290 nan 0.000 0.547 249 N N 0.168 118.862 118.700 -0.010 0.000 2.359 249 N HA 0.232 4.968 4.740 -0.005 0.000 0.261 249 N C 1.079 176.578 175.510 -0.018 0.000 1.267 249 N CA 1.076 54.120 53.050 -0.011 0.000 0.864 249 N CB 0.129 38.610 38.487 -0.010 0.000 1.063 249 N HN 0.970 nan 8.380 nan 0.000 0.474 250 K N 2.186 122.577 120.400 -0.015 0.000 3.445 250 K HA -0.250 4.066 4.320 -0.005 0.000 0.316 250 K C 0.825 177.408 176.600 -0.028 0.000 1.278 250 K CA 1.393 57.667 56.287 -0.020 0.000 0.976 250 K CB -1.509 30.978 32.500 -0.022 0.000 1.238 250 K HN 1.019 nan 8.250 nan 0.000 0.430 251 G N -2.076 106.706 108.800 -0.030 0.000 2.148 251 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.203 251 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.203 251 G C 0.878 175.743 174.900 -0.057 0.000 0.993 251 G CA 0.666 45.741 45.100 -0.042 0.000 0.661 251 G HN 0.627 nan 8.290 nan 0.000 0.518 252 A N 0.565 123.352 122.820 -0.055 0.000 1.842 252 A HA 0.009 4.326 4.320 -0.005 0.000 0.217 252 A C 2.236 179.759 177.584 -0.102 0.000 1.206 252 A CA 2.714 54.708 52.037 -0.073 0.000 0.630 252 A CB -0.523 18.442 19.000 -0.058 0.000 0.839 252 A HN 0.775 nan 8.150 nan 0.000 0.447 253 K N -0.545 119.806 120.400 -0.082 0.000 2.089 253 K HA -0.155 4.162 4.320 -0.005 0.000 0.210 253 K C 1.555 178.088 176.600 -0.110 0.000 1.048 253 K CA 1.871 58.101 56.287 -0.095 0.000 0.926 253 K CB -0.588 31.892 32.500 -0.033 0.000 0.714 253 K HN 0.413 nan 8.250 nan 0.000 0.448 254 I N 0.321 120.844 120.570 -0.078 0.000 2.761 254 I HA -0.063 4.104 4.170 -0.005 0.000 0.261 254 I C 1.786 177.839 176.117 -0.107 0.000 1.198 254 I CA 1.072 62.327 61.300 -0.075 0.000 1.482 254 I CB -0.170 37.799 38.000 -0.051 0.000 1.100 254 I HN 0.106 nan 8.210 nan 0.000 0.445 255 K N -0.178 120.150 120.400 -0.119 0.000 1.984 255 K HA -0.107 4.210 4.320 -0.005 0.000 0.209 255 K C 2.009 178.512 176.600 -0.161 0.000 1.046 255 K CA 2.175 58.388 56.287 -0.124 0.000 0.934 255 K CB -0.611 31.823 32.500 -0.109 0.000 0.717 255 K HN 0.260 nan 8.250 nan 0.000 0.438 256 T N 1.431 115.845 114.554 -0.233 0.000 2.622 256 T HA -0.156 4.191 4.350 -0.005 0.000 0.266 256 T C 1.807 176.268 174.700 -0.397 0.000 1.047 256 T CA 1.889 63.763 62.100 -0.377 0.000 1.159 256 T CB -0.359 68.136 68.868 -0.620 0.000 0.863 256 T HN 0.175 nan 8.240 nan 0.000 0.422 257 I N 1.125 121.473 120.570 -0.370 0.000 2.236 257 I HA -0.228 3.939 4.170 -0.005 0.000 0.249 257 I C 2.745 178.832 176.117 -0.050 0.000 1.102 257 I CA 1.487 62.712 61.300 -0.125 0.000 1.365 257 I CB -0.659 37.340 38.000 -0.001 0.000 1.051 257 I HN 0.365 nan 8.210 nan 0.000 0.420 258 G N 1.315 110.064 108.800 -0.085 0.000 2.394 258 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.215 258 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.215 258 G C 1.632 176.503 174.900 -0.048 0.000 1.165 258 G CA 0.786 45.850 45.100 -0.060 0.000 0.784 258 G HN 0.567 nan 8.290 nan 0.000 0.535 259 I N -1.472 119.057 120.570 -0.068 0.000 2.202 259 I HA -0.015 4.152 4.170 -0.005 0.000 0.242 259 I C 2.302 178.409 176.117 -0.017 0.000 1.091 259 I CA 1.567 62.840 61.300 -0.044 0.000 1.368 259 I CB -0.283 37.681 38.000 -0.060 0.000 1.058 259 I HN -0.083 nan 8.210 nan 0.000 0.410 260 E N 1.892 122.085 120.200 -0.011 0.000 2.077 260 E HA -0.191 4.155 4.350 -0.005 0.000 0.193 260 E C 2.426 179.062 176.600 0.061 0.000 0.989 260 E CA 1.666 58.103 56.400 0.062 0.000 0.800 260 E CB -0.505 29.309 29.700 0.191 0.000 0.746 260 E HN 0.704 nan 8.360 nan 0.000 0.452 261 A N 1.586 124.437 122.820 0.051 0.000 1.873 261 A HA -0.174 4.142 4.320 -0.005 0.000 0.215 261 A C 2.248 179.836 177.584 0.006 0.000 1.186 261 A CA 1.611 53.666 52.037 0.030 0.000 0.616 261 A CB -0.509 18.508 19.000 0.028 0.000 0.823 261 A HN 0.153 nan 8.150 nan 0.000 0.442 262 R N -0.191 120.313 120.500 0.006 0.000 2.091 262 R HA -0.199 4.138 4.340 -0.005 0.000 0.238 262 R C 2.124 178.431 176.300 0.011 0.000 1.136 262 R CA 1.975 58.082 56.100 0.012 0.000 0.959 262 R CB -0.264 30.046 30.300 0.016 0.000 0.856 262 R HN 0.467 nan 8.270 nan 0.000 0.437 263 K N 0.557 120.962 120.400 0.009 0.000 1.988 263 K HA -0.203 4.114 4.320 -0.005 0.000 0.221 263 K C 1.679 178.272 176.600 -0.012 0.000 1.053 263 K CA 2.499 58.790 56.287 0.007 0.000 0.959 263 K CB -0.202 32.306 32.500 0.013 0.000 0.728 263 K HN 0.199 nan 8.250 nan 0.000 0.447 264 D N -0.058 120.324 120.400 -0.031 0.000 2.123 264 D HA -0.183 4.454 4.640 -0.005 0.000 0.196 264 D C 1.865 178.072 176.300 -0.155 0.000 0.992 264 D CA 1.334 55.287 54.000 -0.078 0.000 0.833 264 D CB -0.158 40.594 40.800 -0.081 0.000 0.954 264 D HN 0.314 nan 8.370 nan 0.000 0.455 265 M N 0.117 119.632 119.600 -0.142 0.000 2.195 265 M HA -0.209 4.267 4.480 -0.005 0.000 0.260 265 M C 1.961 178.187 176.300 -0.125 0.000 1.066 265 M CA 1.465 56.630 55.300 -0.225 0.000 1.089 265 M CB -0.377 32.214 32.600 -0.015 0.000 1.377 265 M HN 0.106 nan 8.290 nan 0.000 0.411 266 Q N -0.319 119.478 119.800 -0.006 0.000 2.165 266 Q HA -0.107 4.230 4.340 -0.005 0.000 0.197 266 Q C 2.131 178.157 176.000 0.044 0.000 0.952 266 Q CA 0.873 56.724 55.803 0.079 0.000 0.848 266 Q CB -0.095 28.688 28.738 0.075 0.000 0.931 266 Q HN 0.475 nan 8.270 nan 0.000 0.470 267 E N 1.093 121.286 120.200 -0.012 0.000 2.110 267 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 267 E C 1.844 178.426 176.600 -0.030 0.000 0.988 267 E CA 1.040 57.433 56.400 -0.011 0.000 0.804 267 E CB -0.011 29.675 29.700 -0.023 0.000 0.745 267 E HN 0.340 nan 8.360 nan 0.000 0.458 268 M N -0.228 119.294 119.600 -0.130 0.000 2.073 268 M HA -0.000 4.477 4.480 -0.005 0.000 0.259 268 M C 0.522 176.794 176.300 -0.048 0.000 1.079 268 M CA 0.785 55.973 55.300 -0.187 0.000 1.131 268 M CB -0.161 32.165 32.600 -0.457 0.000 1.316 268 M HN -0.065 nan 8.290 nan 0.000 0.415 269 F N 1.688 121.693 119.950 0.093 0.000 2.399 269 F HA 0.070 4.594 4.527 -0.005 0.000 0.313 269 F C 1.041 176.939 175.800 0.163 0.000 1.202 269 F CA -1.108 56.979 58.000 0.145 0.000 1.192 269 F CB -0.062 39.039 39.000 0.168 0.000 1.256 269 F HN 0.184 nan 8.300 nan 0.000 0.558 270 E N 0.665 121.117 120.200 0.420 0.000 2.561 270 E HA 0.644 4.991 4.350 -0.005 0.000 0.225 270 E C -1.148 175.592 176.600 0.234 0.000 1.035 270 E CA -0.685 55.868 56.400 0.254 0.000 0.904 270 E CB 0.541 30.348 29.700 0.178 0.000 1.291 270 E HN 0.668 nan 8.360 nan 0.000 0.444 271 A N 2.575 125.545 122.820 0.251 0.000 2.601 271 A HA 0.397 4.713 4.320 -0.005 0.000 0.303 271 A C -3.108 174.600 177.584 0.207 0.000 1.004 271 A CA -1.204 50.934 52.037 0.168 0.000 0.742 271 A CB 0.660 19.688 19.000 0.047 0.000 1.250 271 A HN 0.273 nan 8.150 nan 0.000 0.406 272 P HA 0.427 nan 4.420 nan 0.000 0.271 272 P C -0.328 177.060 177.300 0.147 0.000 1.218 272 P CA -0.146 63.021 63.100 0.111 0.000 0.780 272 P CB 1.005 32.739 31.700 0.058 0.000 0.901 273 V N -0.161 119.840 119.914 0.146 0.000 2.656 273 V HA 0.403 4.520 4.120 -0.005 0.000 0.307 273 V C -0.611 175.567 176.094 0.140 0.000 1.051 273 V CA -0.566 61.822 62.300 0.147 0.000 0.893 273 V CB 1.810 33.714 31.823 0.134 0.000 0.999 273 V HN 0.642 nan 8.190 nan 0.000 0.426 274 H N 5.311 124.387 119.070 0.011 0.000 2.821 274 H HA 0.460 5.012 4.556 -0.006 0.000 0.262 274 H C -0.911 174.410 175.328 -0.012 0.000 1.402 274 H CA -0.800 55.246 56.048 -0.004 0.000 1.293 274 H CB 1.290 31.050 29.762 -0.004 0.000 1.533 274 H HN 0.738 nan 8.280 nan 0.000 0.528 275 L N 4.637 125.826 121.223 -0.056 0.000 2.331 275 L HA 0.180 4.517 4.340 -0.005 0.000 0.278 275 L C -0.178 176.561 176.870 -0.218 0.000 1.106 275 L CA 0.168 54.934 54.840 -0.124 0.000 0.824 275 L CB 1.103 43.138 42.059 -0.040 0.000 1.142 275 L HN 0.687 nan 8.230 nan 0.000 0.443 276 E N 4.649 124.721 120.200 -0.213 0.000 2.207 276 E HA 0.319 4.665 4.350 -0.005 0.000 0.250 276 E C -1.620 174.904 176.600 -0.127 0.000 0.890 276 E CA -0.765 55.495 56.400 -0.232 0.000 0.749 276 E CB 0.929 30.511 29.700 -0.197 0.000 1.193 276 E HN 0.502 nan 8.360 nan 0.000 0.423 277 L N 5.096 126.200 121.223 -0.198 0.000 2.264 277 L HA 0.402 4.739 4.340 -0.005 0.000 0.289 277 L C -1.283 175.507 176.870 -0.134 0.000 1.044 277 L CA -0.003 54.790 54.840 -0.078 0.000 0.807 277 L CB 0.362 42.384 42.059 -0.061 0.000 1.192 277 L HN 0.515 nan 8.230 nan 0.000 0.425 278 W N 4.474 125.823 121.300 0.081 0.000 2.362 278 W HA 0.594 5.253 4.660 -0.003 0.000 0.316 278 W C -0.455 176.170 176.519 0.177 0.000 1.024 278 W CA -0.801 56.641 57.345 0.161 0.000 1.270 278 W CB 1.418 31.047 29.460 0.281 0.000 1.273 278 W HN 0.141 nan 8.180 nan 0.000 0.424 279 V N 3.898 124.035 119.914 0.372 0.000 2.732 279 V HA 0.446 4.563 4.120 -0.005 0.000 0.297 279 V C 0.183 176.440 176.094 0.271 0.000 1.060 279 V CA -0.746 61.697 62.300 0.237 0.000 1.038 279 V CB 1.243 33.157 31.823 0.152 0.000 1.003 279 V HN 0.503 nan 8.190 nan 0.000 0.481 280 K N 2.349 122.782 120.400 0.055 0.000 2.572 280 K HA 0.513 4.830 4.320 -0.005 0.000 0.263 280 K C -1.931 174.562 176.600 -0.178 0.000 0.932 280 K CA -0.651 55.537 56.287 -0.165 0.000 0.838 280 K CB 2.351 34.406 32.500 -0.741 0.000 1.366 280 K HN 0.387 nan 8.250 nan 0.000 0.425 281 V N 5.222 125.038 119.914 -0.164 0.000 2.546 281 V HA 0.124 4.241 4.120 -0.005 0.000 0.284 281 V C 1.193 177.171 176.094 -0.194 0.000 1.050 281 V CA -0.260 61.966 62.300 -0.123 0.000 0.981 281 V CB 1.378 33.164 31.823 -0.061 0.000 0.990 281 V HN 0.829 nan 8.190 nan 0.000 0.474 282 K N 2.410 122.721 120.400 -0.148 0.000 2.152 282 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 282 K C 2.055 178.566 176.600 -0.147 0.000 1.048 282 K CA 1.600 57.794 56.287 -0.157 0.000 0.933 282 K CB -0.260 32.178 32.500 -0.102 0.000 0.721 282 K HN 0.799 nan 8.250 nan 0.000 0.447 283 S N 0.186 115.821 115.700 -0.108 0.000 2.537 283 S HA 0.021 4.488 4.470 -0.005 0.000 0.240 283 S C 0.804 175.350 174.600 -0.091 0.000 0.981 283 S CA 0.400 58.552 58.200 -0.081 0.000 0.948 283 S CB -0.323 62.847 63.200 -0.050 0.000 0.759 283 S HN 0.485 nan 8.310 nan 0.000 0.531 284 G N -0.779 107.928 108.800 -0.155 0.000 2.375 284 G HA2 0.074 4.031 3.960 -0.005 0.000 0.663 284 G HA3 0.074 4.031 3.960 -0.005 0.000 0.663 284 G C -0.727 174.100 174.900 -0.122 0.000 1.391 284 G CA -0.844 44.161 45.100 -0.157 0.000 0.949 284 G HN 0.338 nan 8.290 nan 0.000 0.646 285 W N 0.413 121.697 121.300 -0.027 0.000 2.042 285 W HA 0.502 5.158 4.660 -0.006 0.000 0.358 285 W C 0.979 177.491 176.519 -0.012 0.000 1.325 285 W CA 0.520 57.849 57.345 -0.026 0.000 1.311 285 W CB 0.730 30.158 29.460 -0.053 0.000 1.210 285 W HN 0.930 nan 8.180 nan 0.000 0.620 286 A N 0.560 123.594 122.820 0.356 0.000 2.263 286 A HA 0.240 4.557 4.320 -0.005 0.000 0.318 286 A C 0.936 178.594 177.584 0.124 0.000 1.111 286 A CA -0.411 51.736 52.037 0.183 0.000 0.901 286 A CB 0.404 19.497 19.000 0.153 0.000 1.280 286 A HN 0.712 nan 8.150 nan 0.000 0.503 287 D N 0.213 120.658 120.400 0.074 0.000 2.088 287 D HA -0.171 4.466 4.640 -0.005 0.000 0.191 287 D C 0.792 177.103 176.300 0.019 0.000 0.992 287 D CA 1.900 55.923 54.000 0.038 0.000 0.831 287 D CB -0.298 40.520 40.800 0.030 0.000 0.973 287 D HN 0.578 nan 8.370 nan 0.000 0.447 288 D N 1.261 121.679 120.400 0.031 0.000 2.106 288 D HA -0.161 4.476 4.640 -0.005 0.000 0.191 288 D C 2.015 178.318 176.300 0.006 0.000 0.997 288 D CA 0.990 55.004 54.000 0.022 0.000 0.834 288 D CB -0.568 40.256 40.800 0.040 0.000 0.956 288 D HN 0.420 nan 8.370 nan 0.000 0.448 289 E N 0.255 120.474 120.200 0.030 0.000 2.058 289 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 289 E C 2.215 178.639 176.600 -0.293 0.000 0.997 289 E CA 0.873 57.252 56.400 -0.036 0.000 0.801 289 E CB -0.089 29.706 29.700 0.158 0.000 0.746 289 E HN 0.088 nan 8.360 nan 0.000 0.450 290 R N 0.458 120.826 120.500 -0.219 0.000 2.152 290 R HA -0.125 4.211 4.340 -0.005 0.000 0.232 290 R C 2.061 178.224 176.300 -0.229 0.000 1.117 290 R CA 1.199 57.118 56.100 -0.302 0.000 0.981 290 R CB -0.134 30.098 30.300 -0.114 0.000 0.870 290 R HN 0.186 nan 8.270 nan 0.000 0.451 291 A N 0.418 123.162 122.820 -0.128 0.000 1.840 291 A HA -0.090 4.227 4.320 -0.005 0.000 0.214 291 A C 2.049 179.590 177.584 -0.071 0.000 1.198 291 A CA 1.099 53.089 52.037 -0.078 0.000 0.608 291 A CB -0.639 18.341 19.000 -0.033 0.000 0.839 291 A HN 0.297 nan 8.150 nan 0.000 0.443 292 L N -0.762 120.440 121.223 -0.035 0.000 2.129 292 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 292 L C 2.550 179.470 176.870 0.085 0.000 1.087 292 L CA 1.072 55.952 54.840 0.067 0.000 0.757 292 L CB -0.479 41.678 42.059 0.163 0.000 0.896 292 L HN 0.323 nan 8.230 nan 0.000 0.434 293 R N -0.965 119.398 120.500 -0.230 0.000 2.339 293 R HA -0.042 4.295 4.340 -0.005 0.000 0.199 293 R C 2.135 178.269 176.300 -0.277 0.000 1.018 293 R CA 0.780 56.560 56.100 -0.533 0.000 1.036 293 R CB 0.038 29.740 30.300 -0.996 0.000 0.899 293 R HN 0.242 nan 8.270 nan 0.000 0.473 294 S N -0.264 115.353 115.700 -0.138 0.000 2.539 294 S HA 0.149 4.615 4.470 -0.005 0.000 0.226 294 S C 0.983 175.569 174.600 -0.023 0.000 1.054 294 S CA -0.409 57.741 58.200 -0.084 0.000 0.910 294 S CB 0.310 63.463 63.200 -0.078 0.000 0.818 294 S HN 0.144 nan 8.310 nan 0.000 0.490 295 L N 0.000 121.227 121.223 0.007 0.000 2.949 295 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 295 L CA 0.000 54.857 54.840 0.029 0.000 0.813 295 L CB 0.000 42.088 42.059 0.048 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502