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 2qk5_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 175.021 174.900 0.202 0.000 0.946 58 G CA 0.000 45.240 45.100 0.233 0.000 0.502 59 S N -0.602 115.086 115.700 -0.019 0.000 2.572 59 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 59 S C -1.463 173.040 174.600 -0.162 0.000 1.150 59 S CA -0.817 57.411 58.200 0.046 0.000 0.944 59 S CB 1.450 64.662 63.200 0.021 0.000 1.071 59 S HN 0.736 nan 8.310 nan 0.000 0.479 60 F N 2.352 122.328 119.950 0.042 0.000 2.471 60 F HA 0.370 4.897 4.527 -0.000 0.000 0.318 60 F C 1.267 177.092 175.800 0.043 0.000 1.308 60 F CA -1.131 56.899 58.000 0.049 0.000 1.162 60 F CB 0.537 39.576 39.000 0.065 0.000 1.383 60 F HN 0.483 nan 8.300 nan 0.000 0.552 61 V N 0.698 120.691 119.914 0.130 0.000 2.370 61 V HA -0.307 3.812 4.120 -0.000 0.000 0.252 61 V C 2.488 178.645 176.094 0.105 0.000 1.068 61 V CA 2.306 64.662 62.300 0.092 0.000 1.061 61 V CB -0.338 31.513 31.823 0.047 0.000 0.656 61 V HN 0.604 nan 8.190 nan 0.000 0.455 62 E N 0.011 120.287 120.200 0.127 0.000 2.338 62 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 62 E C 1.768 178.468 176.600 0.166 0.000 1.007 62 E CA 1.343 57.828 56.400 0.141 0.000 0.849 62 E CB -0.335 29.445 29.700 0.133 0.000 0.774 62 E HN 0.627 nan 8.360 nan 0.000 0.506 63 M N 0.472 120.173 119.600 0.169 0.000 2.421 63 M HA 0.152 4.632 4.480 -0.000 0.000 0.258 63 M C 0.301 176.653 176.300 0.087 0.000 1.122 63 M CA -0.134 55.251 55.300 0.141 0.000 1.078 63 M CB 1.237 33.924 32.600 0.145 0.000 1.380 63 M HN -0.214 nan 8.290 nan 0.000 0.499 64 V N 2.890 122.853 119.914 0.082 0.000 2.673 64 V HA -0.085 4.034 4.120 -0.000 0.000 0.303 64 V C 0.174 176.266 176.094 -0.003 0.000 1.046 64 V CA 0.615 62.938 62.300 0.039 0.000 1.126 64 V CB 0.147 31.991 31.823 0.036 0.000 0.934 64 V HN 0.553 nan 8.190 nan 0.000 0.487 65 D N 2.671 123.059 120.400 -0.020 0.000 2.870 65 D HA -0.169 4.471 4.640 -0.000 0.000 0.228 65 D C 0.807 177.058 176.300 -0.082 0.000 1.147 65 D CA 1.230 55.202 54.000 -0.047 0.000 0.757 65 D CB -1.173 39.597 40.800 -0.049 0.000 1.091 65 D HN 0.928 nan 8.370 nan 0.000 0.429 66 N N 0.054 118.718 118.700 -0.060 0.000 2.322 66 N HA 0.012 4.752 4.740 -0.000 0.000 0.194 66 N C 0.347 175.820 175.510 -0.062 0.000 1.126 66 N CA 0.152 53.159 53.050 -0.072 0.000 0.845 66 N CB 0.224 38.727 38.487 0.026 0.000 0.976 66 N HN 0.354 nan 8.380 nan 0.000 0.475 67 L N -0.174 121.003 121.223 -0.077 0.000 2.322 67 L HA 0.593 4.933 4.340 -0.000 0.000 0.269 67 L C 0.233 177.002 176.870 -0.168 0.000 1.012 67 L CA -0.955 53.816 54.840 -0.114 0.000 0.815 67 L CB 1.754 43.781 42.059 -0.054 0.000 1.295 67 L HN -0.078 nan 8.230 nan 0.000 0.438 68 R N -0.092 120.178 120.500 -0.384 0.000 2.799 68 R HA 0.819 5.159 4.340 -0.000 0.000 0.270 68 R C -0.591 175.390 176.300 -0.531 0.000 1.010 68 R CA -0.502 55.332 56.100 -0.443 0.000 0.916 68 R CB 2.287 32.295 30.300 -0.485 0.000 1.228 68 R HN 0.865 nan 8.270 nan 0.000 0.469 69 G N 0.868 109.493 108.800 -0.291 0.000 2.318 69 G HA2 0.008 3.968 3.960 -0.000 0.000 0.367 69 G HA3 0.008 3.968 3.960 -0.000 0.000 0.367 69 G C -1.769 172.775 174.900 -0.593 0.000 1.260 69 G CA -0.435 44.486 45.100 -0.297 0.000 1.055 69 G HN 0.720 nan 8.290 nan 0.000 0.484 70 K N -2.254 117.648 120.400 -0.830 0.000 2.579 70 K HA 0.693 5.013 4.320 -0.000 0.000 0.284 70 K C 1.272 177.542 176.600 -0.550 0.000 0.990 70 K CA 0.119 55.987 56.287 -0.698 0.000 0.880 70 K CB 1.228 33.573 32.500 -0.257 0.000 1.488 70 K HN 1.370 nan 8.250 nan 0.000 0.425 71 S N 0.314 115.929 115.700 -0.143 0.000 2.380 71 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 71 S C 1.925 176.532 174.600 0.013 0.000 1.043 71 S CA 1.578 59.819 58.200 0.068 0.000 1.038 71 S CB -1.117 62.165 63.200 0.136 0.000 0.872 71 S HN 0.840 nan 8.310 nan 0.000 0.456 72 G N 0.590 109.380 108.800 -0.016 0.000 2.443 72 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.219 72 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.219 72 G C 1.406 176.310 174.900 0.007 0.000 1.131 72 G CA 0.660 45.759 45.100 -0.001 0.000 0.775 72 G HN 0.674 nan 8.290 nan 0.000 0.547 73 Q N -0.857 118.942 119.800 -0.003 0.000 2.164 73 Q HA 0.389 4.729 4.340 -0.000 0.000 0.226 73 Q C 0.702 176.835 176.000 0.222 0.000 0.813 73 Q CA 0.116 55.968 55.803 0.082 0.000 0.978 73 Q CB 1.641 30.400 28.738 0.036 0.000 1.149 73 Q HN 0.449 nan 8.270 nan 0.000 0.489 74 G N 0.849 109.679 108.800 0.050 0.000 2.705 74 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 74 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 74 G C -1.223 173.637 174.900 -0.065 0.000 1.285 74 G CA -0.937 44.184 45.100 0.035 0.000 0.800 74 G HN 0.137 nan 8.290 nan 0.000 0.611 75 Y N 0.222 120.529 120.300 0.012 0.000 2.334 75 Y HA 0.666 5.215 4.550 -0.000 0.000 0.328 75 Y C 0.810 176.688 175.900 -0.037 0.000 1.130 75 Y CA -0.004 58.076 58.100 -0.033 0.000 1.163 75 Y CB 1.551 39.963 38.460 -0.080 0.000 1.207 75 Y HN 0.801 nan 8.280 nan 0.000 0.471 76 Y N -0.054 120.289 120.300 0.071 0.000 2.576 76 Y HA 0.827 5.377 4.550 -0.000 0.000 0.346 76 Y C -1.681 174.238 175.900 0.033 0.000 1.018 76 Y CA -1.677 56.420 58.100 -0.004 0.000 1.050 76 Y CB 1.012 39.494 38.460 0.038 0.000 1.280 76 Y HN 0.446 nan 8.280 nan 0.000 0.474 77 V N 1.562 121.575 119.914 0.164 0.000 2.864 77 V HA 0.423 4.543 4.120 -0.000 0.000 0.314 77 V C -0.806 175.394 176.094 0.176 0.000 1.073 77 V CA -0.853 61.506 62.300 0.099 0.000 0.956 77 V CB 1.860 33.688 31.823 0.008 0.000 1.023 77 V HN 0.996 nan 8.190 nan 0.000 0.435 78 E N 4.773 125.078 120.200 0.174 0.000 2.331 78 E HA 0.536 4.886 4.350 -0.000 0.000 0.272 78 E C -0.881 175.762 176.600 0.072 0.000 1.036 78 E CA -0.287 56.210 56.400 0.161 0.000 0.864 78 E CB 0.991 30.810 29.700 0.199 0.000 1.035 78 E HN 0.688 nan 8.360 nan 0.000 0.408 79 M N 1.749 121.376 119.600 0.045 0.000 2.618 79 M HA 0.335 4.815 4.480 -0.000 0.000 0.281 79 M C -0.890 175.419 176.300 0.016 0.000 1.267 79 M CA -0.919 54.380 55.300 -0.003 0.000 0.845 79 M CB 2.559 35.125 32.600 -0.057 0.000 1.732 79 M HN 0.582 nan 8.290 nan 0.000 0.461 80 T N -0.411 114.149 114.554 0.011 0.000 2.893 80 T HA 0.858 5.208 4.350 -0.000 0.000 0.291 80 T C -0.781 173.935 174.700 0.027 0.000 1.028 80 T CA -0.807 61.304 62.100 0.018 0.000 0.995 80 T CB 1.710 70.588 68.868 0.017 0.000 1.051 80 T HN 0.761 nan 8.240 nan 0.000 0.470 81 V N -1.467 118.452 119.914 0.007 0.000 2.925 81 V HA 0.992 5.112 4.120 -0.000 0.000 0.311 81 V C 0.374 176.503 176.094 0.058 0.000 1.104 81 V CA 0.078 62.369 62.300 -0.016 0.000 0.954 81 V CB 0.787 32.461 31.823 -0.249 0.000 1.022 81 V HN 2.128 nan 8.190 nan 0.000 0.427 82 G N 2.642 111.514 108.800 0.120 0.000 2.796 82 G HA2 0.169 4.129 3.960 -0.000 0.000 0.571 82 G HA3 0.169 4.129 3.960 -0.000 0.000 0.571 82 G C -0.380 174.592 174.900 0.120 0.000 1.370 82 G CA -0.257 44.953 45.100 0.185 0.000 0.856 82 G HN 1.919 nan 8.290 nan 0.000 0.538 83 S N 2.346 118.114 115.700 0.113 0.000 2.779 83 S HA 0.683 5.153 4.470 -0.000 0.000 0.293 83 S C -2.056 172.581 174.600 0.061 0.000 1.150 83 S CA -0.363 57.882 58.200 0.075 0.000 1.057 83 S CB 2.830 66.072 63.200 0.070 0.000 1.021 83 S HN 0.843 nan 8.310 nan 0.000 0.485 84 P HA 0.283 nan 4.420 nan 0.000 0.272 84 P C -2.902 174.426 177.300 0.047 0.000 1.240 84 P CA -1.552 61.571 63.100 0.039 0.000 0.791 84 P CB -0.609 31.106 31.700 0.025 0.000 0.978 85 P HA 0.035 nan 4.420 nan 0.000 0.261 85 P C -0.517 176.803 177.300 0.034 0.000 1.183 85 P CA 0.946 64.069 63.100 0.038 0.000 0.761 85 P CB 0.035 31.750 31.700 0.025 0.000 0.785 86 Q N 1.877 121.702 119.800 0.042 0.000 2.368 86 Q HA 0.268 4.607 4.340 -0.000 0.000 0.263 86 Q C -0.340 175.669 176.000 0.016 0.000 1.009 86 Q CA -0.460 55.362 55.803 0.033 0.000 0.818 86 Q CB 1.081 29.865 28.738 0.076 0.000 1.239 86 Q HN 0.342 nan 8.270 nan 0.000 0.464 87 T N 3.769 118.327 114.554 0.007 0.000 2.851 87 T HA 0.432 4.781 4.350 -0.000 0.000 0.298 87 T C -0.153 174.549 174.700 0.002 0.000 0.977 87 T CA 0.058 62.165 62.100 0.012 0.000 1.126 87 T CB 0.248 69.128 68.868 0.021 0.000 0.916 87 T HN 0.346 nan 8.240 nan 0.000 0.529 88 L N 3.211 124.445 121.223 0.019 0.000 2.466 88 L HA 0.434 4.774 4.340 -0.000 0.000 0.258 88 L C -0.285 176.621 176.870 0.059 0.000 0.973 88 L CA -1.036 53.814 54.840 0.016 0.000 0.826 88 L CB 2.286 44.353 42.059 0.013 0.000 1.372 88 L HN 0.569 nan 8.230 nan 0.000 0.409 89 N N 2.714 121.445 118.700 0.051 0.000 2.434 89 N HA 0.543 5.283 4.740 -0.000 0.000 0.272 89 N C -1.150 174.440 175.510 0.133 0.000 1.040 89 N CA -0.573 52.537 53.050 0.100 0.000 0.956 89 N CB 1.392 39.803 38.487 -0.127 0.000 1.108 89 N HN 0.244 nan 8.380 nan 0.000 0.481 90 I N 2.717 123.383 120.570 0.160 0.000 2.436 90 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 90 I C 0.054 176.152 176.117 -0.032 0.000 1.010 90 I CA -0.700 60.649 61.300 0.081 0.000 1.098 90 I CB 1.544 39.581 38.000 0.063 0.000 1.266 90 I HN 0.510 nan 8.210 nan 0.000 0.434 91 L N 6.878 127.905 121.223 -0.327 0.000 2.513 91 L HA 0.172 4.511 4.340 -0.000 0.000 0.272 91 L C -0.334 176.354 176.870 -0.304 0.000 1.187 91 L CA -0.119 54.378 54.840 -0.573 0.000 0.895 91 L CB 0.784 42.023 42.059 -1.367 0.000 1.147 91 L HN 0.304 nan 8.230 nan 0.000 0.483 92 V N 4.994 124.788 119.914 -0.200 0.000 2.405 92 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 92 V C -0.178 175.812 176.094 -0.173 0.000 1.048 92 V CA -0.081 62.111 62.300 -0.181 0.000 0.966 92 V CB 0.970 32.708 31.823 -0.142 0.000 1.015 92 V HN 0.709 nan 8.190 nan 0.000 0.477 93 D N 3.223 123.522 120.400 -0.168 0.000 2.440 93 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 93 D C 1.072 177.332 176.300 -0.066 0.000 1.180 93 D CA -0.199 53.740 54.000 -0.103 0.000 0.894 93 D CB 1.694 42.448 40.800 -0.077 0.000 1.111 93 D HN 0.571 nan 8.370 nan 0.000 0.544 94 T N -0.130 114.383 114.554 -0.069 0.000 3.160 94 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 94 T C 1.565 176.392 174.700 0.213 0.000 1.147 94 T CA 0.337 62.440 62.100 0.005 0.000 1.064 94 T CB 0.196 68.939 68.868 -0.210 0.000 0.949 94 T HN 0.305 nan 8.240 nan 0.000 0.526 95 G N 0.883 109.777 108.800 0.156 0.000 3.088 95 G HA2 0.406 4.366 3.960 -0.000 0.000 0.217 95 G HA3 0.406 4.366 3.960 -0.000 0.000 0.217 95 G C 0.406 175.459 174.900 0.256 0.000 1.159 95 G CA 0.155 45.388 45.100 0.221 0.000 0.760 95 G HN 0.751 nan 8.290 nan 0.000 0.550 96 S N -1.971 113.844 115.700 0.192 0.000 2.720 96 S HA 0.652 5.122 4.470 -0.000 0.000 0.287 96 S C 0.019 174.685 174.600 0.110 0.000 1.168 96 S CA -0.302 58.009 58.200 0.185 0.000 0.832 96 S CB 1.855 65.277 63.200 0.371 0.000 1.166 96 S HN -0.098 nan 8.310 nan 0.000 0.493 97 S N 0.111 115.866 115.700 0.092 0.000 2.780 97 S HA 0.371 4.841 4.470 -0.000 0.000 0.248 97 S C -0.624 174.064 174.600 0.147 0.000 1.036 97 S CA -0.423 57.827 58.200 0.084 0.000 1.061 97 S CB -0.329 62.891 63.200 0.033 0.000 1.037 97 S HN 0.683 nan 8.310 nan 0.000 0.584 98 N N 1.423 120.247 118.700 0.208 0.000 2.421 98 N HA 0.399 5.139 4.740 -0.000 0.000 0.285 98 N C -1.234 174.492 175.510 0.359 0.000 1.027 98 N CA -0.378 52.844 53.050 0.287 0.000 0.918 98 N CB 0.917 39.611 38.487 0.344 0.000 1.152 98 N HN 0.279 nan 8.380 nan 0.000 0.485 99 F N 2.365 122.397 119.950 0.137 0.000 2.390 99 F HA 0.616 5.143 4.527 -0.000 0.000 0.361 99 F C -0.277 175.533 175.800 0.017 0.000 1.124 99 F CA -0.641 57.391 58.000 0.053 0.000 1.149 99 F CB 0.227 39.252 39.000 0.042 0.000 1.160 99 F HN 0.456 nan 8.300 nan 0.000 0.501 100 A N 5.815 128.535 122.820 -0.166 0.000 2.475 100 A HA 0.774 5.094 4.320 -0.000 0.000 0.301 100 A C -1.399 175.943 177.584 -0.404 0.000 1.059 100 A CA -0.507 51.247 52.037 -0.472 0.000 0.710 100 A CB 1.793 20.331 19.000 -0.771 0.000 1.288 100 A HN 0.934 nan 8.150 nan 0.000 0.408 101 V N -0.946 118.734 119.914 -0.391 0.000 3.007 101 V HA 0.933 5.052 4.120 -0.000 0.000 0.311 101 V C 0.350 176.447 176.094 0.004 0.000 1.120 101 V CA -0.285 61.939 62.300 -0.127 0.000 0.980 101 V CB 1.280 32.986 31.823 -0.195 0.000 1.033 101 V HN 1.766 nan 8.190 nan 0.000 0.429 102 G N 1.060 109.971 108.800 0.186 0.000 2.380 102 G HA2 0.535 4.494 3.960 -0.000 0.000 0.242 102 G HA3 0.535 4.494 3.960 -0.000 0.000 0.242 102 G C 0.489 175.445 174.900 0.094 0.000 1.298 102 G CA 0.143 45.328 45.100 0.143 0.000 0.878 102 G HN 1.956 nan 8.290 nan 0.000 0.542 103 A N 1.239 124.059 122.820 -0.000 0.000 2.609 103 A HA 0.783 5.103 4.320 -0.000 0.000 0.286 103 A C 0.650 178.078 177.584 -0.259 0.000 1.138 103 A CA 0.715 52.755 52.037 0.005 0.000 0.960 103 A CB 0.109 19.105 19.000 -0.007 0.000 1.208 103 A HN 1.907 nan 8.150 nan 0.000 0.541 104 A N -0.193 122.264 122.820 -0.605 0.000 2.604 104 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 104 A C -3.266 173.735 177.584 -0.973 0.000 1.067 104 A CA -1.276 50.266 52.037 -0.825 0.000 0.683 104 A CB 0.382 19.183 19.000 -0.331 0.000 1.281 104 A HN 0.010 nan 8.150 nan 0.000 0.407 105 P HA 0.144 nan 4.420 nan 0.000 0.263 105 P C -0.839 176.350 177.300 -0.186 0.000 1.175 105 P CA 0.958 63.832 63.100 -0.376 0.000 0.761 105 P CB 0.108 31.713 31.700 -0.158 0.000 0.794 106 H N 4.520 123.460 119.070 -0.216 0.000 3.029 106 H HA 0.150 4.705 4.556 -0.000 0.000 0.358 106 H C -2.084 173.158 175.328 -0.144 0.000 1.129 106 H CA -1.832 54.089 56.048 -0.211 0.000 1.230 106 H CB 2.205 31.779 29.762 -0.314 0.000 1.827 106 H HN 0.241 nan 8.280 nan 0.000 0.530 107 P HA -0.145 nan 4.420 nan 0.000 0.218 107 P C 1.049 178.549 177.300 0.333 0.000 1.146 107 P CA 1.295 64.364 63.100 -0.052 0.000 0.813 107 P CB -0.030 31.549 31.700 -0.202 0.000 0.778 108 F N -0.994 119.133 119.950 0.294 0.000 2.789 108 F HA 0.197 4.723 4.527 -0.001 0.000 0.300 108 F C 1.324 177.089 175.800 -0.057 0.000 1.132 108 F CA -0.567 57.489 58.000 0.094 0.000 1.404 108 F CB 0.213 39.250 39.000 0.061 0.000 1.114 108 F HN -0.216 nan 8.300 nan 0.000 0.584 109 L N 1.061 122.349 121.223 0.108 0.000 2.317 109 L HA 0.247 4.587 4.340 -0.000 0.000 0.281 109 L C 0.976 177.893 176.870 0.077 0.000 1.024 109 L CA -0.666 54.145 54.840 -0.049 0.000 0.810 109 L CB 1.231 43.137 42.059 -0.255 0.000 1.240 109 L HN 0.139 nan 8.230 nan 0.000 0.427 110 H N 2.282 121.339 119.070 -0.021 0.000 2.652 110 H HA 0.297 4.853 4.556 -0.000 0.000 0.274 110 H C -0.183 175.138 175.328 -0.011 0.000 1.021 110 H CA -0.511 55.535 56.048 -0.004 0.000 1.187 110 H CB 0.575 30.323 29.762 -0.023 0.000 1.505 110 H HN 0.686 nan 8.280 nan 0.000 0.530 111 R N -0.291 120.046 120.500 -0.272 0.000 2.690 111 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 111 R C -2.067 174.173 176.300 -0.100 0.000 1.037 111 R CA -0.979 54.964 56.100 -0.262 0.000 0.877 111 R CB 1.362 31.460 30.300 -0.337 0.000 1.255 111 R HN 0.092 nan 8.270 nan 0.000 0.467 112 Y N -1.693 118.538 120.300 -0.116 0.000 2.713 112 Y HA 0.452 5.002 4.550 -0.001 0.000 0.335 112 Y C -1.745 174.166 175.900 0.018 0.000 1.222 112 Y CA -1.711 56.348 58.100 -0.069 0.000 1.061 112 Y CB 0.539 38.945 38.460 -0.091 0.000 1.314 112 Y HN 0.601 nan 8.280 nan 0.000 0.453 113 Y N 3.058 123.424 120.300 0.109 0.000 2.605 113 Y HA 0.288 4.837 4.550 -0.000 0.000 0.336 113 Y C -0.423 175.508 175.900 0.052 0.000 1.111 113 Y CA -0.428 57.681 58.100 0.014 0.000 1.422 113 Y CB 0.640 39.081 38.460 -0.032 0.000 1.193 113 Y HN 0.666 nan 8.280 nan 0.000 0.526 114 Q N 7.390 127.103 119.800 -0.144 0.000 2.509 114 Q HA 0.262 4.602 4.340 -0.000 0.000 0.236 114 Q C 1.007 176.704 176.000 -0.505 0.000 1.073 114 Q CA -0.444 55.196 55.803 -0.272 0.000 0.867 114 Q CB 0.890 29.525 28.738 -0.173 0.000 1.181 114 Q HN 0.800 nan 8.270 nan 0.000 0.526 115 R N 1.136 121.114 120.500 -0.872 0.000 2.117 115 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 115 R C 1.992 177.962 176.300 -0.551 0.000 1.143 115 R CA 1.546 57.025 56.100 -1.035 0.000 0.968 115 R CB 0.038 29.480 30.300 -1.430 0.000 0.863 115 R HN 0.571 nan 8.270 nan 0.000 0.444 116 Q N 1.023 120.616 119.800 -0.346 0.000 2.436 116 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 116 Q C 1.444 177.387 176.000 -0.096 0.000 0.965 116 Q CA 1.318 57.023 55.803 -0.164 0.000 0.910 116 Q CB -0.064 28.606 28.738 -0.112 0.000 0.980 116 Q HN 0.439 nan 8.270 nan 0.000 0.491 117 L N 0.511 121.667 121.223 -0.113 0.000 2.640 117 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 117 L C 0.729 177.594 176.870 -0.008 0.000 1.123 117 L CA -0.198 54.610 54.840 -0.053 0.000 0.900 117 L CB 0.456 42.479 42.059 -0.060 0.000 1.146 117 L HN -0.022 nan 8.230 nan 0.000 0.484 118 S N -0.451 115.251 115.700 0.003 0.000 2.438 118 S HA 0.186 4.655 4.470 -0.000 0.000 0.316 118 S C 1.224 175.896 174.600 0.120 0.000 1.084 118 S CA -0.420 57.835 58.200 0.091 0.000 1.107 118 S CB 1.256 64.564 63.200 0.180 0.000 0.981 118 S HN 0.313 nan 8.310 nan 0.000 0.466 119 S N 3.017 118.774 115.700 0.096 0.000 2.453 119 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 119 S C 1.501 176.161 174.600 0.101 0.000 1.005 119 S CA 1.173 59.424 58.200 0.086 0.000 0.949 119 S CB -0.769 62.466 63.200 0.058 0.000 0.774 119 S HN 0.853 nan 8.310 nan 0.000 0.510 120 T N -2.179 112.448 114.554 0.123 0.000 3.144 120 T HA 0.210 4.560 4.350 -0.000 0.000 0.249 120 T C 0.235 175.024 174.700 0.148 0.000 1.089 120 T CA -0.627 61.540 62.100 0.112 0.000 0.989 120 T CB -0.784 68.143 68.868 0.098 0.000 0.992 120 T HN 0.405 nan 8.240 nan 0.000 0.540 121 Y N 3.280 123.627 120.300 0.077 0.000 2.620 121 Y HA 0.341 4.891 4.550 -0.000 0.000 0.330 121 Y C 0.148 176.084 175.900 0.061 0.000 1.186 121 Y CA -0.997 57.155 58.100 0.088 0.000 1.467 121 Y CB 0.328 38.821 38.460 0.055 0.000 1.262 121 Y HN 0.092 nan 8.280 nan 0.000 0.550 122 R N 4.952 125.030 120.500 -0.704 0.000 2.451 122 R HA 0.170 4.510 4.340 -0.000 0.000 0.307 122 R C -1.480 174.330 176.300 -0.816 0.000 0.965 122 R CA -1.016 54.716 56.100 -0.614 0.000 0.865 122 R CB 1.117 31.276 30.300 -0.234 0.000 1.174 122 R HN 0.636 nan 8.270 nan 0.000 0.455 123 D N 3.434 123.421 120.400 -0.688 0.000 2.312 123 D HA 0.075 4.715 4.640 -0.000 0.000 0.252 123 D C 0.660 176.889 176.300 -0.120 0.000 1.150 123 D CA -0.196 53.611 54.000 -0.321 0.000 0.870 123 D CB 1.134 41.880 40.800 -0.089 0.000 1.153 123 D HN 0.483 nan 8.370 nan 0.000 0.457 124 L N 3.647 124.848 121.223 -0.036 0.000 2.591 124 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 124 L C 1.017 177.898 176.870 0.018 0.000 1.133 124 L CA -0.150 54.688 54.840 -0.003 0.000 0.880 124 L CB -0.226 41.847 42.059 0.023 0.000 1.033 124 L HN 0.486 nan 8.230 nan 0.000 0.450 125 R N 0.603 121.121 120.500 0.030 0.000 3.516 125 R HA -0.206 4.134 4.340 -0.000 0.000 0.271 125 R C 0.060 176.383 176.300 0.040 0.000 1.098 125 R CA 0.766 56.888 56.100 0.036 0.000 0.732 125 R CB -1.636 28.677 30.300 0.021 0.000 1.152 125 R HN 0.316 nan 8.270 nan 0.000 0.455 126 K N -0.153 120.279 120.400 0.053 0.000 2.498 126 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 126 K C -0.077 176.568 176.600 0.074 0.000 0.933 126 K CA -0.150 56.170 56.287 0.055 0.000 0.806 126 K CB 1.933 34.462 32.500 0.049 0.000 1.301 126 K HN 0.116 nan 8.250 nan 0.000 0.432 127 G N 0.930 109.772 108.800 0.071 0.000 2.528 127 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 127 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 127 G C -1.294 173.674 174.900 0.112 0.000 1.192 127 G CA -0.529 44.627 45.100 0.092 0.000 0.921 127 G HN 0.405 nan 8.290 nan 0.000 0.512 128 V N 0.383 120.394 119.914 0.160 0.000 2.817 128 V HA 0.605 4.724 4.120 -0.000 0.000 0.303 128 V C -2.124 174.077 176.094 0.178 0.000 1.151 128 V CA -0.944 61.454 62.300 0.164 0.000 0.929 128 V CB 1.740 33.695 31.823 0.221 0.000 1.030 128 V HN 0.807 nan 8.190 nan 0.000 0.427 129 Y N 5.933 126.156 120.300 -0.129 0.000 2.331 129 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 129 Y C -1.007 174.578 175.900 -0.524 0.000 0.960 129 Y CA -0.962 56.974 58.100 -0.273 0.000 1.130 129 Y CB 2.070 40.429 38.460 -0.167 0.000 1.164 129 Y HN 0.455 nan 8.280 nan 0.000 0.458 130 V N 9.418 128.478 119.914 -1.423 0.000 2.380 130 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 130 V C -2.589 172.576 176.094 -1.548 0.000 1.015 130 V CA -1.499 59.866 62.300 -1.559 0.000 0.834 130 V CB 1.757 32.470 31.823 -1.851 0.000 1.009 130 V HN 0.682 nan 8.190 nan 0.000 0.428 131 P HA 0.476 nan 4.420 nan 0.000 0.304 131 P C -1.381 175.587 177.300 -0.553 0.000 1.366 131 P CA -0.405 62.242 63.100 -0.755 0.000 0.859 131 P CB 1.382 32.735 31.700 -0.578 0.000 0.961 132 Y N 0.539 120.716 120.300 -0.205 0.000 2.518 132 Y HA 0.228 4.778 4.550 -0.000 0.000 0.332 132 Y C 2.522 178.396 175.900 -0.044 0.000 1.276 132 Y CA -0.171 57.879 58.100 -0.084 0.000 1.418 132 Y CB -0.271 38.190 38.460 0.001 0.000 1.527 132 Y HN 0.217 nan 8.280 nan 0.000 0.549 133 T N -0.279 114.376 114.554 0.169 0.000 2.622 133 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 133 T C 0.041 174.790 174.700 0.082 0.000 1.047 133 T CA 1.456 63.602 62.100 0.077 0.000 1.159 133 T CB -0.226 68.669 68.868 0.045 0.000 0.863 133 T HN 0.428 nan 8.240 nan 0.000 0.422 134 Q N -0.064 119.802 119.800 0.111 0.000 2.330 134 Q HA 0.532 4.872 4.340 -0.000 0.000 0.269 134 Q C -0.238 175.860 176.000 0.164 0.000 1.022 134 Q CA -0.556 55.311 55.803 0.106 0.000 0.796 134 Q CB 2.300 31.083 28.738 0.075 0.000 1.271 134 Q HN 0.531 nan 8.270 nan 0.000 0.450 135 G N 2.282 111.190 108.800 0.180 0.000 2.675 135 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 135 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 135 G C -1.208 173.866 174.900 0.291 0.000 1.215 135 G CA -0.542 44.715 45.100 0.261 0.000 0.777 135 G HN 0.672 nan 8.290 nan 0.000 0.638 136 K N -0.369 120.173 120.400 0.236 0.000 2.642 136 K HA 0.759 5.079 4.320 -0.000 0.000 0.290 136 K C -0.764 175.832 176.600 -0.006 0.000 1.006 136 K CA -1.070 55.206 56.287 -0.019 0.000 0.869 136 K CB 1.585 34.020 32.500 -0.108 0.000 1.499 136 K HN 1.677 nan 8.250 nan 0.000 0.403 137 W N 0.487 121.681 121.300 -0.177 0.000 3.167 137 W HA 0.600 5.259 4.660 -0.000 0.000 0.324 137 W C -1.571 174.939 176.519 -0.015 0.000 1.230 137 W CA -0.683 56.562 57.345 -0.166 0.000 1.184 137 W CB 1.334 30.509 29.460 -0.476 0.000 1.414 137 W HN 0.714 nan 8.180 nan 0.000 0.551 138 E N 1.155 121.656 120.200 0.502 0.000 2.183 138 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 138 E C -0.422 176.452 176.600 0.456 0.000 0.919 138 E CA -0.313 56.343 56.400 0.426 0.000 0.781 138 E CB 1.845 31.687 29.700 0.237 0.000 1.140 138 E HN 0.804 nan 8.360 nan 0.000 0.402 139 G N 2.371 111.425 108.800 0.423 0.000 2.721 139 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 139 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 139 G C -1.272 173.738 174.900 0.183 0.000 1.383 139 G CA -0.762 44.495 45.100 0.260 0.000 0.788 139 G HN 0.477 nan 8.290 nan 0.000 0.500 140 E N 0.087 120.358 120.200 0.119 0.000 2.199 140 E HA 0.414 4.763 4.350 -0.000 0.000 0.265 140 E C -0.482 176.195 176.600 0.129 0.000 0.882 140 E CA -0.526 55.943 56.400 0.115 0.000 0.759 140 E CB 2.571 32.326 29.700 0.091 0.000 1.148 140 E HN 0.258 nan 8.360 nan 0.000 0.412 141 L N 2.000 123.301 121.223 0.130 0.000 2.436 141 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 141 L C 0.750 177.703 176.870 0.138 0.000 1.168 141 L CA -0.014 54.903 54.840 0.128 0.000 0.815 141 L CB 0.786 42.910 42.059 0.108 0.000 1.109 141 L HN 0.734 nan 8.230 nan 0.000 0.462 142 G N 0.196 109.079 108.800 0.139 0.000 2.430 142 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 142 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 142 G C -1.258 173.707 174.900 0.107 0.000 1.330 142 G CA -0.023 45.139 45.100 0.103 0.000 0.813 142 G HN 0.640 nan 8.290 nan 0.000 0.487 143 T N -2.165 112.420 114.554 0.051 0.000 2.901 143 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 143 T C -1.391 173.390 174.700 0.136 0.000 1.084 143 T CA -0.514 61.642 62.100 0.094 0.000 1.008 143 T CB 2.946 71.843 68.868 0.047 0.000 1.170 143 T HN 0.903 nan 8.240 nan 0.000 0.509 144 D N -0.589 119.905 120.400 0.157 0.000 2.764 144 D HA 0.256 4.896 4.640 -0.000 0.000 0.293 144 D C -1.273 175.115 176.300 0.147 0.000 1.287 144 D CA -0.663 53.446 54.000 0.182 0.000 0.768 144 D CB 1.235 42.216 40.800 0.302 0.000 1.288 144 D HN 0.713 nan 8.370 nan 0.000 0.426 145 L N 0.968 122.269 121.223 0.131 0.000 2.331 145 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 145 L C -0.075 176.868 176.870 0.122 0.000 1.106 145 L CA -0.602 54.303 54.840 0.109 0.000 0.824 145 L CB 1.147 43.256 42.059 0.083 0.000 1.142 145 L HN 0.111 nan 8.230 nan 0.000 0.443 146 V N 2.087 122.089 119.914 0.146 0.000 2.735 146 V HA 0.594 4.713 4.120 -0.000 0.000 0.310 146 V C -0.246 175.928 176.094 0.134 0.000 1.061 146 V CA -0.429 61.969 62.300 0.164 0.000 0.913 146 V CB 2.111 34.105 31.823 0.285 0.000 1.005 146 V HN 0.851 nan 8.190 nan 0.000 0.428 147 S N 3.382 119.130 115.700 0.080 0.000 2.627 147 S HA 0.735 5.205 4.470 -0.000 0.000 0.283 147 S C -0.861 173.751 174.600 0.019 0.000 1.127 147 S CA -0.581 57.654 58.200 0.057 0.000 0.863 147 S CB 2.022 65.243 63.200 0.034 0.000 1.121 147 S HN 0.558 nan 8.310 nan 0.000 0.479 148 I N 2.428 123.009 120.570 0.019 0.000 2.495 148 I HA 0.268 4.438 4.170 -0.000 0.000 0.277 148 I C -2.095 174.008 176.117 -0.023 0.000 1.045 148 I CA -2.121 59.178 61.300 -0.003 0.000 1.135 148 I CB 1.765 39.775 38.000 0.016 0.000 1.241 148 I HN 0.374 nan 8.210 nan 0.000 0.469 149 P HA -0.220 nan 4.420 nan 0.000 0.219 149 P C 0.503 177.598 177.300 -0.341 0.000 1.161 149 P CA 1.680 64.639 63.100 -0.235 0.000 0.909 149 P CB 0.030 31.550 31.700 -0.300 0.000 0.793 150 H N -1.459 117.635 119.070 0.039 0.000 2.499 150 H HA 0.528 5.084 4.556 -0.000 0.000 0.262 150 H C 0.939 176.297 175.328 0.050 0.000 1.363 150 H CA 0.107 56.181 56.048 0.044 0.000 1.072 150 H CB -0.154 29.631 29.762 0.039 0.000 1.602 150 H HN 0.134 nan 8.280 nan 0.000 0.526 151 G N 0.957 109.820 108.800 0.105 0.000 2.947 151 G HA2 0.274 4.234 3.960 -0.000 0.000 0.293 151 G HA3 0.274 4.234 3.960 -0.000 0.000 0.293 151 G C -2.661 172.299 174.900 0.100 0.000 1.243 151 G CA -1.131 44.031 45.100 0.105 0.000 0.802 151 G HN -0.026 nan 8.290 nan 0.000 0.560 152 P HA 0.090 nan 4.420 nan 0.000 0.269 152 P C -0.644 176.694 177.300 0.062 0.000 1.209 152 P CA -0.063 63.093 63.100 0.094 0.000 0.776 152 P CB 0.960 32.712 31.700 0.085 0.000 0.876 153 N N 2.236 120.970 118.700 0.057 0.000 3.103 153 N HA 0.201 4.941 4.740 -0.000 0.000 0.305 153 N C -0.325 175.205 175.510 0.032 0.000 1.232 153 N CA -0.218 52.855 53.050 0.037 0.000 1.190 153 N CB -0.936 37.571 38.487 0.033 0.000 1.461 153 N HN 0.248 nan 8.380 nan 0.000 0.538 154 V N -1.838 118.093 119.914 0.029 0.000 3.181 154 V HA 0.742 4.861 4.120 -0.000 0.000 0.308 154 V C -0.260 175.847 176.094 0.021 0.000 1.214 154 V CA -0.823 61.489 62.300 0.021 0.000 1.053 154 V CB 1.871 33.699 31.823 0.007 0.000 1.069 154 V HN 0.106 nan 8.190 nan 0.000 0.441 155 T N 1.717 116.280 114.554 0.015 0.000 2.921 155 T HA 0.779 5.128 4.350 -0.000 0.000 0.297 155 T C -0.609 174.095 174.700 0.008 0.000 1.013 155 T CA -0.251 61.864 62.100 0.026 0.000 0.990 155 T CB 1.462 70.348 68.868 0.030 0.000 1.023 155 T HN 1.685 nan 8.240 nan 0.000 0.447 156 V N 1.006 120.931 119.914 0.018 0.000 3.078 156 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 156 V C -0.604 175.507 176.094 0.030 0.000 1.138 156 V CA -1.517 60.770 62.300 -0.022 0.000 1.007 156 V CB 2.119 33.862 31.823 -0.134 0.000 1.045 156 V HN 0.855 nan 8.190 nan 0.000 0.432 157 R N 1.840 122.347 120.500 0.011 0.000 2.229 157 R HA 0.818 5.158 4.340 -0.000 0.000 0.328 157 R C -0.334 175.998 176.300 0.054 0.000 1.009 157 R CA 0.323 56.454 56.100 0.050 0.000 0.864 157 R CB 1.017 31.338 30.300 0.034 0.000 1.085 157 R HN 1.290 nan 8.270 nan 0.000 0.453 158 A N 3.929 126.833 122.820 0.141 0.000 2.485 158 A HA 0.461 4.781 4.320 -0.000 0.000 0.292 158 A C -1.086 176.636 177.584 0.229 0.000 1.147 158 A CA -1.083 51.068 52.037 0.190 0.000 0.750 158 A CB 1.328 20.541 19.000 0.356 0.000 1.331 158 A HN 0.784 nan 8.150 nan 0.000 0.419 159 N N 0.225 119.064 118.700 0.231 0.000 2.530 159 N HA 0.446 5.185 4.740 -0.000 0.000 0.273 159 N C -0.969 174.675 175.510 0.224 0.000 1.173 159 N CA 0.503 53.670 53.050 0.195 0.000 0.967 159 N CB 0.851 39.436 38.487 0.163 0.000 1.109 159 N HN 0.507 nan 8.380 nan 0.000 0.453 160 I N 0.747 121.381 120.570 0.106 0.000 2.534 160 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 160 I C -0.441 175.656 176.117 -0.034 0.000 1.077 160 I CA -0.975 60.272 61.300 -0.088 0.000 1.051 160 I CB 1.949 39.846 38.000 -0.172 0.000 1.234 160 I HN 0.383 nan 8.210 nan 0.000 0.425 161 A N 5.063 127.803 122.820 -0.133 0.000 2.269 161 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 161 A C 0.246 177.710 177.584 -0.200 0.000 1.266 161 A CA -0.422 51.558 52.037 -0.095 0.000 0.894 161 A CB 0.545 19.491 19.000 -0.089 0.000 1.147 161 A HN 0.800 nan 8.150 nan 0.000 0.537 162 A N 4.160 126.956 122.820 -0.039 0.000 2.343 162 A HA 0.521 4.841 4.320 -0.000 0.000 0.305 162 A C 0.159 177.690 177.584 -0.089 0.000 1.308 162 A CA -0.314 51.717 52.037 -0.011 0.000 0.949 162 A CB -0.484 18.547 19.000 0.051 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.379 123.835 120.570 -0.189 0.000 2.517 163 I HA 0.036 4.205 4.170 -0.000 0.000 0.285 163 I C 1.573 177.685 176.117 -0.009 0.000 1.106 163 I CA 0.497 61.697 61.300 -0.168 0.000 1.402 163 I CB 0.956 38.802 38.000 -0.257 0.000 1.399 163 I HN 0.846 nan 8.210 nan 0.000 0.535 164 T N 1.153 115.734 114.554 0.046 0.000 2.969 164 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 164 T C 0.475 175.224 174.700 0.081 0.000 1.021 164 T CA -0.148 61.974 62.100 0.037 0.000 1.003 164 T CB 0.331 69.216 68.868 0.028 0.000 1.040 164 T HN 0.566 nan 8.240 nan 0.000 0.492 165 E N 1.090 121.375 120.200 0.142 0.000 2.331 165 E HA 0.618 4.968 4.350 -0.000 0.000 0.275 165 E C -1.415 175.324 176.600 0.232 0.000 0.895 165 E CA -0.886 55.613 56.400 0.164 0.000 0.753 165 E CB 2.433 32.208 29.700 0.126 0.000 1.216 165 E HN 0.398 nan 8.360 nan 0.000 0.434 166 S N 1.217 117.064 115.700 0.245 0.000 2.547 166 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 166 S C -1.679 173.065 174.600 0.239 0.000 1.150 166 S CA -1.017 57.338 58.200 0.260 0.000 0.850 166 S CB 2.181 65.536 63.200 0.258 0.000 1.118 166 S HN 0.446 nan 8.310 nan 0.000 0.461 167 D N 0.815 121.350 120.400 0.226 0.000 2.575 167 D HA 0.350 4.990 4.640 -0.000 0.000 0.250 167 D C -0.719 175.711 176.300 0.216 0.000 1.279 167 D CA -0.367 53.749 54.000 0.193 0.000 0.925 167 D CB 0.834 41.726 40.800 0.154 0.000 1.261 167 D HN 0.733 nan 8.370 nan 0.000 0.567 168 K N 2.293 122.821 120.400 0.213 0.000 3.077 168 K HA -0.251 4.069 4.320 -0.000 0.000 0.264 168 K C 0.139 176.889 176.600 0.250 0.000 1.008 168 K CA 0.480 56.895 56.287 0.213 0.000 0.740 168 K CB -1.272 31.327 32.500 0.166 0.000 1.273 168 K HN 0.416 nan 8.250 nan 0.000 0.477 169 F N 0.200 120.189 119.950 0.065 0.000 2.389 169 F HA 0.259 4.786 4.527 -0.000 0.000 0.275 169 F C 0.707 176.481 175.800 -0.043 0.000 1.009 169 F CA -0.007 57.977 58.000 -0.028 0.000 1.187 169 F CB 0.218 39.122 39.000 -0.159 0.000 1.139 169 F HN -0.042 nan 8.300 nan 0.000 0.613 170 F N 2.154 122.099 119.950 -0.009 0.000 2.553 170 F HA 0.211 4.738 4.527 -0.000 0.000 0.356 170 F C 0.124 175.843 175.800 -0.136 0.000 1.142 170 F CA 0.097 57.903 58.000 -0.323 0.000 1.322 170 F CB 0.104 38.898 39.000 -0.343 0.000 1.126 170 F HN -0.213 nan 8.300 nan 0.000 0.599 171 I N 2.487 122.886 120.570 -0.285 0.000 2.378 171 I HA 0.125 4.295 4.170 -0.000 0.000 0.291 171 I C 0.009 175.879 176.117 -0.412 0.000 0.992 171 I CA -0.644 60.514 61.300 -0.237 0.000 1.154 171 I CB 1.385 39.218 38.000 -0.278 0.000 1.315 171 I HN 0.603 nan 8.210 nan 0.000 0.448 172 N N 4.997 123.259 118.700 -0.730 0.000 2.414 172 N HA 0.026 4.766 4.740 -0.000 0.000 0.268 172 N C 1.012 176.222 175.510 -0.500 0.000 1.286 172 N CA 1.032 53.474 53.050 -1.013 0.000 0.896 172 N CB 0.448 38.050 38.487 -1.475 0.000 1.093 172 N HN 1.009 nan 8.380 nan 0.000 0.480 173 G N 1.913 110.490 108.800 -0.372 0.000 2.176 173 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 173 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 173 G C 0.915 175.677 174.900 -0.230 0.000 0.979 173 G CA 0.537 45.486 45.100 -0.251 0.000 0.641 173 G HN 0.758 nan 8.290 nan 0.000 0.530 174 S N 0.065 115.558 115.700 -0.346 0.000 2.423 174 S HA -0.009 4.460 4.470 -0.000 0.000 0.231 174 S C 1.369 175.800 174.600 -0.282 0.000 1.014 174 S CA 1.402 59.395 58.200 -0.345 0.000 0.965 174 S CB -0.217 62.517 63.200 -0.777 0.000 0.785 174 S HN 1.821 nan 8.310 nan 0.000 0.495 175 N N 0.153 118.648 118.700 -0.342 0.000 2.967 175 N HA -0.123 4.617 4.740 -0.000 0.000 0.241 175 N C -0.389 174.858 175.510 -0.438 0.000 0.983 175 N CA 1.334 54.225 53.050 -0.266 0.000 0.918 175 N CB -1.923 36.479 38.487 -0.142 0.000 1.109 175 N HN 0.879 nan 8.380 nan 0.000 0.567 176 W N -0.356 120.694 121.300 -0.417 0.000 2.606 176 W HA 0.718 5.378 4.660 0.000 0.000 0.332 176 W C -0.048 176.388 176.519 -0.138 0.000 1.052 176 W CA -0.652 56.470 57.345 -0.371 0.000 1.223 176 W CB 0.751 30.012 29.460 -0.331 0.000 1.383 176 W HN -0.094 nan 8.180 nan 0.000 0.524 177 E N 1.911 122.259 120.200 0.247 0.000 2.526 177 E HA 0.325 4.675 4.350 -0.000 0.000 0.208 177 E C 0.653 177.518 176.600 0.441 0.000 0.997 177 E CA 0.085 56.600 56.400 0.192 0.000 0.961 177 E CB 1.300 30.993 29.700 -0.013 0.000 1.030 177 E HN 0.641 nan 8.360 nan 0.000 0.483 178 G N -0.119 108.981 108.800 0.501 0.000 2.663 178 G HA2 0.657 4.617 3.960 -0.000 0.000 0.299 178 G HA3 0.657 4.617 3.960 -0.000 0.000 0.299 178 G C -1.650 173.367 174.900 0.195 0.000 1.372 178 G CA -0.675 44.637 45.100 0.355 0.000 0.781 178 G HN 0.070 nan 8.290 nan 0.000 0.491 179 I N -0.542 120.123 120.570 0.157 0.000 2.686 179 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 179 I C -1.682 174.535 176.117 0.168 0.000 1.114 179 I CA -1.237 60.092 61.300 0.048 0.000 1.038 179 I CB 2.252 40.356 38.000 0.174 0.000 1.238 179 I HN 0.442 nan 8.210 nan 0.000 0.420 180 L N 7.342 128.578 121.223 0.022 0.000 2.337 180 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 180 L C -0.037 176.814 176.870 -0.032 0.000 1.018 180 L CA -0.106 54.715 54.840 -0.032 0.000 0.876 180 L CB 0.907 42.804 42.059 -0.270 0.000 1.236 180 L HN 0.625 nan 8.230 nan 0.000 0.436 181 G N 4.942 113.795 108.800 0.090 0.000 2.389 181 G HA2 0.321 4.281 3.960 -0.000 0.000 0.287 181 G HA3 0.321 4.281 3.960 -0.000 0.000 0.287 181 G C 0.565 175.482 174.900 0.028 0.000 1.126 181 G CA -0.348 44.805 45.100 0.088 0.000 1.073 181 G HN 0.731 nan 8.290 nan 0.000 0.429 182 L N 1.954 123.147 121.223 -0.050 0.000 2.592 182 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 182 L C 2.002 178.887 176.870 0.025 0.000 1.127 182 L CA -0.104 54.665 54.840 -0.119 0.000 0.884 182 L CB -0.199 41.577 42.059 -0.472 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.755 122.083 122.820 0.030 0.000 2.260 183 A HA 0.332 4.652 4.320 -0.000 0.000 0.278 183 A C -0.526 176.885 177.584 -0.289 0.000 1.269 183 A CA -0.135 51.784 52.037 -0.196 0.000 0.824 183 A CB -0.022 18.924 19.000 -0.090 0.000 1.238 183 A HN 0.092 nan 8.150 nan 0.000 0.507 184 Y N -1.722 118.491 120.300 -0.145 0.000 2.298 184 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 184 Y C 1.679 177.569 175.900 -0.016 0.000 1.293 184 Y CA 0.254 58.326 58.100 -0.047 0.000 1.388 184 Y CB 0.706 39.138 38.460 -0.046 0.000 1.309 184 Y HN 0.656 nan 8.280 nan 0.000 0.544 185 A N 0.472 123.408 122.820 0.192 0.000 1.978 185 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 185 A C 2.004 179.635 177.584 0.077 0.000 1.170 185 A CA 1.901 54.005 52.037 0.111 0.000 0.636 185 A CB -0.811 18.251 19.000 0.102 0.000 0.810 185 A HN 0.956 nan 8.150 nan 0.000 0.448 186 E N 0.185 120.441 120.200 0.094 0.000 2.171 186 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 186 E C 1.499 178.124 176.600 0.043 0.000 0.997 186 E CA 1.568 58.008 56.400 0.066 0.000 0.810 186 E CB -0.251 29.499 29.700 0.084 0.000 0.738 186 E HN 0.848 nan 8.360 nan 0.000 0.467 187 I N -2.723 117.843 120.570 -0.007 0.000 3.941 187 I HA 0.413 4.583 4.170 -0.000 0.000 0.335 187 I C 0.457 176.523 176.117 -0.085 0.000 1.402 187 I CA -0.605 60.636 61.300 -0.099 0.000 1.112 187 I CB 0.473 38.263 38.000 -0.350 0.000 1.043 187 I HN -0.097 nan 8.210 nan 0.000 0.395 188 A N 1.905 124.709 122.820 -0.026 0.000 2.351 188 A HA 0.648 4.968 4.320 -0.000 0.000 0.257 188 A C 0.053 177.620 177.584 -0.029 0.000 1.087 188 A CA -0.394 51.638 52.037 -0.008 0.000 0.798 188 A CB 0.484 19.509 19.000 0.042 0.000 1.033 188 A HN 0.335 nan 8.150 nan 0.000 0.488 189 R N 1.815 122.288 120.500 -0.045 0.000 2.604 189 R HA 0.377 4.717 4.340 -0.000 0.000 0.287 189 R C -2.076 174.228 176.300 0.006 0.000 0.970 189 R CA -2.304 53.759 56.100 -0.062 0.000 0.946 189 R CB 1.058 31.252 30.300 -0.176 0.000 1.127 189 R HN 0.588 nan 8.270 nan 0.000 0.473 190 P HA -0.091 nan 4.420 nan 0.000 0.225 190 P C -0.626 176.673 177.300 -0.002 0.000 1.156 190 P CA 1.037 64.138 63.100 0.001 0.000 0.787 190 P CB 0.565 32.279 31.700 0.023 0.000 0.802 191 D N -1.968 118.438 120.400 0.009 0.000 2.692 191 D HA 0.059 4.699 4.640 -0.000 0.000 0.303 191 D C -0.110 176.202 176.300 0.020 0.000 1.278 191 D CA -0.619 53.387 54.000 0.010 0.000 0.852 191 D CB -0.410 40.397 40.800 0.012 0.000 1.375 191 D HN -0.305 nan 8.370 nan 0.000 0.453 192 D N -0.804 119.608 120.400 0.021 0.000 2.392 192 D HA -0.092 4.548 4.640 -0.000 0.000 0.228 192 D C 1.231 177.552 176.300 0.034 0.000 1.003 192 D CA 0.881 54.899 54.000 0.031 0.000 0.917 192 D CB -0.419 40.397 40.800 0.028 0.000 0.890 192 D HN 0.297 nan 8.370 nan 0.000 0.532 193 S N -0.657 115.062 115.700 0.030 0.000 2.527 193 S HA 0.002 4.471 4.470 -0.000 0.000 0.222 193 S C 0.856 175.481 174.600 0.040 0.000 0.985 193 S CA -0.563 57.655 58.200 0.031 0.000 0.921 193 S CB -0.392 62.822 63.200 0.024 0.000 0.772 193 S HN 0.221 nan 8.310 nan 0.000 0.529 194 L N 3.563 124.816 121.223 0.049 0.000 2.356 194 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 194 L C 0.215 177.131 176.870 0.076 0.000 1.132 194 L CA -0.338 54.541 54.840 0.066 0.000 0.923 194 L CB -0.257 41.848 42.059 0.076 0.000 1.278 194 L HN 0.290 nan 8.230 nan 0.000 0.436 195 E N 6.126 126.367 120.200 0.069 0.000 2.585 195 E HA 0.018 4.368 4.350 -0.000 0.000 0.252 195 E C -2.090 174.567 176.600 0.095 0.000 0.981 195 E CA -1.227 55.214 56.400 0.068 0.000 0.943 195 E CB 0.514 30.238 29.700 0.041 0.000 0.923 195 E HN 0.453 nan 8.360 nan 0.000 0.486 196 P HA -0.059 nan 4.420 nan 0.000 0.270 196 P C -0.066 177.315 177.300 0.135 0.000 1.223 196 P CA -0.101 63.083 63.100 0.141 0.000 0.785 196 P CB 0.370 32.142 31.700 0.119 0.000 0.923 197 F N 2.302 122.278 119.950 0.042 0.000 2.065 197 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 197 F C 1.948 177.717 175.800 -0.052 0.000 1.112 197 F CA 1.545 59.520 58.000 -0.042 0.000 1.212 197 F CB -0.718 38.154 39.000 -0.213 0.000 0.975 197 F HN 0.251 nan 8.300 nan 0.000 0.476 198 F N 1.359 121.241 119.950 -0.113 0.000 2.216 198 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 198 F C 1.888 177.565 175.800 -0.204 0.000 1.085 198 F CA 2.090 59.971 58.000 -0.199 0.000 1.326 198 F CB -0.633 38.328 39.000 -0.066 0.000 1.027 198 F HN 0.041 nan 8.300 nan 0.000 0.497 199 D N -0.953 119.435 120.400 -0.020 0.000 2.117 199 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 199 D C 2.347 178.538 176.300 -0.181 0.000 0.982 199 D CA 1.594 55.569 54.000 -0.041 0.000 0.828 199 D CB -0.182 40.645 40.800 0.044 0.000 0.967 199 D HN 0.162 nan 8.370 nan 0.000 0.464 200 S N 0.238 115.785 115.700 -0.255 0.000 2.383 200 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 200 S C 1.737 176.093 174.600 -0.407 0.000 1.026 200 S CA 0.260 58.291 58.200 -0.283 0.000 0.981 200 S CB -0.239 62.804 63.200 -0.260 0.000 0.818 200 S HN 0.164 nan 8.310 nan 0.000 0.472 201 L N 2.156 122.980 121.223 -0.665 0.000 1.970 201 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 201 L C 2.230 178.812 176.870 -0.479 0.000 1.071 201 L CA 1.803 56.237 54.840 -0.675 0.000 0.751 201 L CB -0.918 40.575 42.059 -0.944 0.000 0.889 201 L HN 0.143 nan 8.230 nan 0.000 0.432 202 V N -0.069 119.539 119.914 -0.509 0.000 2.343 202 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 202 V C 2.650 178.615 176.094 -0.214 0.000 1.051 202 V CA 2.177 64.284 62.300 -0.321 0.000 1.036 202 V CB -0.789 30.897 31.823 -0.228 0.000 0.654 202 V HN 0.554 nan 8.190 nan 0.000 0.451 203 K N -0.280 120.005 120.400 -0.191 0.000 2.148 203 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 203 K C 2.041 178.545 176.600 -0.160 0.000 1.050 203 K CA 1.418 57.620 56.287 -0.142 0.000 0.942 203 K CB -0.010 32.427 32.500 -0.103 0.000 0.724 203 K HN 0.542 nan 8.250 nan 0.000 0.446 204 Q N -0.024 119.665 119.800 -0.184 0.000 2.392 204 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 204 Q C 0.353 176.248 176.000 -0.176 0.000 0.917 204 Q CA 0.683 56.389 55.803 -0.162 0.000 0.939 204 Q CB 1.061 29.713 28.738 -0.143 0.000 1.063 204 Q HN 0.372 nan 8.270 nan 0.000 0.516 205 T N -4.153 110.273 114.554 -0.214 0.000 2.669 205 T HA 0.282 4.632 4.350 -0.000 0.000 0.283 205 T C -0.024 174.500 174.700 -0.293 0.000 1.019 205 T CA -0.728 61.258 62.100 -0.191 0.000 1.039 205 T CB 0.761 69.571 68.868 -0.096 0.000 1.374 205 T HN 0.009 nan 8.240 nan 0.000 0.523 206 H N -1.069 117.978 119.070 -0.038 0.000 2.586 206 H HA 0.479 5.034 4.556 -0.000 0.000 0.273 206 H C 0.371 175.696 175.328 -0.006 0.000 0.997 206 H CA -0.206 55.833 56.048 -0.016 0.000 1.177 206 H CB -0.023 29.739 29.762 0.001 0.000 1.471 206 H HN 0.283 nan 8.280 nan 0.000 0.538 207 V N 3.359 123.301 119.914 0.047 0.000 2.584 207 V HA -0.031 4.089 4.120 -0.000 0.000 0.303 207 V C -1.771 174.346 176.094 0.038 0.000 1.035 207 V CA -1.082 61.240 62.300 0.037 0.000 1.172 207 V CB 0.332 32.128 31.823 -0.046 0.000 0.896 207 V HN 0.180 nan 8.190 nan 0.000 0.486 208 P HA -0.020 nan 4.420 nan 0.000 0.265 208 P C 0.064 177.464 177.300 0.166 0.000 1.187 208 P CA 0.063 63.236 63.100 0.122 0.000 0.766 208 P CB 0.247 32.032 31.700 0.142 0.000 0.820 209 N N 3.613 122.419 118.700 0.178 0.000 2.971 209 N HA 0.184 4.924 4.740 -0.000 0.000 0.294 209 N C -0.941 174.778 175.510 0.349 0.000 1.210 209 N CA 0.358 53.595 53.050 0.313 0.000 1.157 209 N CB -1.070 37.558 38.487 0.235 0.000 1.450 209 N HN 0.303 nan 8.380 nan 0.000 0.527 210 L N 1.680 123.162 121.223 0.431 0.000 2.724 210 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 210 L C -1.897 175.119 176.870 0.244 0.000 0.967 210 L CA -0.928 54.022 54.840 0.183 0.000 0.891 210 L CB 1.073 43.168 42.059 0.061 0.000 1.456 210 L HN 0.184 nan 8.230 nan 0.000 0.416 211 F N 0.981 120.868 119.950 -0.105 0.000 2.654 211 F HA 0.863 5.390 4.527 -0.000 0.000 0.308 211 F C -1.093 174.622 175.800 -0.142 0.000 1.108 211 F CA -0.513 57.405 58.000 -0.137 0.000 0.957 211 F CB 1.672 40.527 39.000 -0.243 0.000 1.309 211 F HN 0.445 nan 8.300 nan 0.000 0.446 212 S N 2.430 118.127 115.700 -0.005 0.000 2.548 212 S HA 0.869 5.339 4.470 -0.000 0.000 0.286 212 S C -1.525 173.088 174.600 0.021 0.000 1.098 212 S CA -0.825 57.266 58.200 -0.182 0.000 0.930 212 S CB 1.869 64.797 63.200 -0.453 0.000 1.070 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.985 123.196 121.223 -0.020 0.000 2.356 213 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 213 L C -0.326 176.626 176.870 0.137 0.000 0.996 213 L CA -0.453 54.438 54.840 0.084 0.000 0.822 213 L CB 2.011 44.127 42.059 0.096 0.000 1.256 213 L HN 0.800 nan 8.230 nan 0.000 0.413 214 Q N 4.684 124.581 119.800 0.161 0.000 2.456 214 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 214 Q C -1.600 174.354 176.000 -0.077 0.000 1.042 214 Q CA -0.508 55.375 55.803 0.134 0.000 0.766 214 Q CB 1.092 29.891 28.738 0.102 0.000 1.196 214 Q HN 0.622 nan 8.270 nan 0.000 0.504 215 L N 3.358 124.476 121.223 -0.175 0.000 2.264 215 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 215 L C -0.632 176.067 176.870 -0.285 0.000 1.044 215 L CA -0.851 53.696 54.840 -0.489 0.000 0.807 215 L CB 1.232 42.874 42.059 -0.695 0.000 1.192 215 L HN 0.671 nan 8.230 nan 0.000 0.425 216 c N 3.372 121.842 118.600 -0.216 0.000 2.203 216 c HA 0.472 5.042 4.570 -0.000 0.000 0.325 216 c C 1.102 175.230 174.090 0.063 0.000 1.156 216 c CA -0.965 55.341 56.329 -0.039 0.000 1.597 216 c CB -0.073 42.426 42.510 -0.019 0.000 2.148 216 c HN 0.919 nan 8.230 nan 0.000 0.472 217 G N 1.883 110.710 108.800 0.046 0.000 2.403 217 G HA2 0.447 4.407 3.960 -0.000 0.000 0.259 217 G HA3 0.447 4.407 3.960 -0.000 0.000 0.259 217 G C 0.822 175.675 174.900 -0.078 0.000 1.244 217 G CA 0.234 45.358 45.100 0.041 0.000 0.849 217 G HN 0.949 nan 8.290 nan 0.000 0.532 218 A N 1.219 123.911 122.820 -0.214 0.000 2.014 218 A HA 0.389 4.709 4.320 -0.000 0.000 0.218 218 A C 2.195 179.495 177.584 -0.472 0.000 1.163 218 A CA 1.718 53.464 52.037 -0.486 0.000 0.652 218 A CB -0.481 17.947 19.000 -0.954 0.000 0.808 218 A HN 2.302 nan 8.150 nan 0.000 0.449 219 G N -2.501 106.147 108.800 -0.252 0.000 2.175 219 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 219 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 219 G C 0.127 175.148 174.900 0.201 0.000 0.982 219 G CA 0.478 45.587 45.100 0.015 0.000 0.641 219 G HN 1.554 nan 8.290 nan 0.000 0.527 220 F N -2.364 117.628 119.950 0.070 0.000 2.741 220 F HA 0.797 5.324 4.527 -0.000 0.000 0.313 220 F C -3.004 172.798 175.800 0.004 0.000 1.153 220 F CA -2.940 55.081 58.000 0.036 0.000 0.931 220 F CB 0.190 39.208 39.000 0.030 0.000 1.335 220 F HN -0.057 nan 8.300 nan 0.000 0.460 221 P HA 0.354 nan 4.420 nan 0.000 0.268 221 P C -1.145 176.213 177.300 0.097 0.000 1.205 221 P CA 0.105 63.242 63.100 0.060 0.000 0.771 221 P CB 0.652 32.385 31.700 0.055 0.000 0.858 222 L N 3.220 124.445 121.223 0.003 0.000 2.349 222 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 222 L C 0.705 177.582 176.870 0.012 0.000 0.996 222 L CA -0.993 53.858 54.840 0.018 0.000 0.825 222 L CB 1.431 43.463 42.059 -0.046 0.000 1.243 222 L HN 0.408 nan 8.230 nan 0.000 0.412 223 N N 1.532 120.249 118.700 0.028 0.000 2.285 223 N HA -0.010 4.730 4.740 -0.000 0.000 0.262 223 N C 0.710 176.217 175.510 -0.006 0.000 1.299 223 N CA -0.360 52.694 53.050 0.006 0.000 0.930 223 N CB 0.401 38.893 38.487 0.009 0.000 1.157 223 N HN 0.637 nan 8.380 nan 0.000 0.532 224 Q N -0.630 119.159 119.800 -0.018 0.000 2.045 224 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 224 Q C 1.660 177.652 176.000 -0.014 0.000 0.991 224 Q CA 2.820 58.607 55.803 -0.027 0.000 0.851 224 Q CB -0.316 28.396 28.738 -0.042 0.000 0.911 224 Q HN 0.824 nan 8.270 nan 0.000 0.418 225 S N -0.314 115.381 115.700 -0.008 0.000 2.383 225 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 225 S C 1.636 176.245 174.600 0.014 0.000 1.026 225 S CA 1.158 59.358 58.200 -0.000 0.000 0.981 225 S CB -0.354 62.845 63.200 -0.002 0.000 0.818 225 S HN 0.448 nan 8.310 nan 0.000 0.472 226 E N 0.835 121.047 120.200 0.020 0.000 2.058 226 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 226 E C 2.169 178.785 176.600 0.025 0.000 0.997 226 E CA 1.277 57.697 56.400 0.034 0.000 0.801 226 E CB -0.469 29.265 29.700 0.057 0.000 0.746 226 E HN 0.392 nan 8.360 nan 0.000 0.450 227 V N 1.314 121.236 119.914 0.014 0.000 2.720 227 V HA -0.170 3.949 4.120 -0.000 0.000 0.256 227 V C 1.782 177.898 176.094 0.036 0.000 1.082 227 V CA 1.250 63.554 62.300 0.007 0.000 1.101 227 V CB -0.212 31.608 31.823 -0.005 0.000 0.693 227 V HN 0.230 nan 8.190 nan 0.000 0.479 228 L N -0.268 120.981 121.223 0.044 0.000 2.270 228 L HA 0.157 4.497 4.340 -0.000 0.000 0.210 228 L C 2.436 179.338 176.870 0.053 0.000 1.104 228 L CA 1.151 56.032 54.840 0.068 0.000 0.804 228 L CB -0.503 41.586 42.059 0.050 0.000 0.937 228 L HN 0.386 nan 8.230 nan 0.000 0.450 229 A N -1.444 121.396 122.820 0.034 0.000 2.252 229 A HA 0.091 4.410 4.320 -0.000 0.000 0.213 229 A C 1.259 178.854 177.584 0.019 0.000 1.188 229 A CA 0.023 52.076 52.037 0.027 0.000 0.863 229 A CB 0.095 19.110 19.000 0.025 0.000 0.893 229 A HN 0.211 nan 8.150 nan 0.000 0.495 230 S N 0.086 115.796 115.700 0.016 0.000 2.580 230 S HA 0.414 4.884 4.470 -0.000 0.000 0.274 230 S C -0.115 174.479 174.600 -0.009 0.000 1.329 230 S CA -0.334 57.870 58.200 0.008 0.000 1.036 230 S CB 0.719 63.922 63.200 0.004 0.000 0.919 230 S HN 0.220 nan 8.310 nan 0.000 0.515 231 V N 4.980 124.889 119.914 -0.009 0.000 2.432 231 V HA 0.357 4.477 4.120 -0.000 0.000 0.271 231 V C 1.424 177.518 176.094 -0.000 0.000 1.046 231 V CA 0.317 62.606 62.300 -0.019 0.000 0.945 231 V CB 0.809 32.620 31.823 -0.020 0.000 0.992 231 V HN 1.102 nan 8.190 nan 0.000 0.471 232 G N 2.903 111.711 108.800 0.013 0.000 3.088 232 G HA2 0.557 4.517 3.960 -0.000 0.000 0.217 232 G HA3 0.557 4.517 3.960 -0.000 0.000 0.217 232 G C 0.551 175.504 174.900 0.089 0.000 1.159 232 G CA 0.566 45.747 45.100 0.136 0.000 0.760 232 G HN 1.262 nan 8.290 nan 0.000 0.550 233 G N -1.083 107.714 108.800 -0.007 0.000 2.340 233 G HA2 0.369 4.329 3.960 -0.000 0.000 0.282 233 G HA3 0.369 4.329 3.960 -0.000 0.000 0.282 233 G C -1.252 173.621 174.900 -0.045 0.000 1.312 233 G CA -0.173 44.892 45.100 -0.059 0.000 0.942 233 G HN 0.638 nan 8.290 nan 0.000 0.495 234 S N -0.381 115.299 115.700 -0.032 0.000 2.541 234 S HA 0.725 5.194 4.470 -0.000 0.000 0.280 234 S C -0.473 174.146 174.600 0.033 0.000 1.112 234 S CA -0.447 57.755 58.200 0.004 0.000 0.925 234 S CB 1.723 64.935 63.200 0.019 0.000 1.067 234 S HN 0.882 nan 8.310 nan 0.000 0.479 235 M N 4.504 124.122 119.600 0.029 0.000 2.018 235 M HA 0.472 4.952 4.480 -0.000 0.000 0.311 235 M C -1.798 174.531 176.300 0.049 0.000 0.928 235 M CA -0.647 54.676 55.300 0.037 0.000 0.911 235 M CB 0.229 32.819 32.600 -0.015 0.000 1.447 235 M HN 0.448 nan 8.290 nan 0.000 0.407 236 I N 6.242 126.844 120.570 0.054 0.000 2.301 236 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 236 I C -0.062 176.037 176.117 -0.030 0.000 1.046 236 I CA -0.469 60.806 61.300 -0.043 0.000 1.282 236 I CB 0.511 38.429 38.000 -0.137 0.000 1.409 236 I HN 0.593 nan 8.210 nan 0.000 0.484 237 I N 5.547 126.123 120.570 0.009 0.000 2.312 237 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 237 I C 1.271 177.429 176.117 0.068 0.000 1.031 237 I CA 0.092 61.470 61.300 0.129 0.000 1.293 237 I CB 0.397 38.490 38.000 0.155 0.000 1.403 237 I HN 0.888 nan 8.210 nan 0.000 0.484 238 G N 4.374 113.261 108.800 0.144 0.000 2.157 238 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.248 238 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.248 238 G C 0.365 175.254 174.900 -0.020 0.000 0.979 238 G CA -0.057 45.112 45.100 0.114 0.000 0.650 238 G HN 1.184 nan 8.290 nan 0.000 0.529 239 G N -1.275 107.359 108.800 -0.278 0.000 2.489 239 G HA2 0.626 4.586 3.960 -0.000 0.000 0.305 239 G HA3 0.626 4.586 3.960 -0.000 0.000 0.305 239 G C -1.516 173.165 174.900 -0.365 0.000 1.311 239 G CA -0.481 44.386 45.100 -0.389 0.000 0.813 239 G HN 0.763 nan 8.290 nan 0.000 0.480 240 I N 1.180 121.657 120.570 -0.154 0.000 2.447 240 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 240 I C -1.299 174.862 176.117 0.072 0.000 1.023 240 I CA -0.648 60.653 61.300 0.001 0.000 1.083 240 I CB 2.182 40.182 38.000 0.001 0.000 1.245 240 I HN 0.373 nan 8.210 nan 0.000 0.434 241 D N 5.876 126.366 120.400 0.151 0.000 2.373 241 D HA 0.152 4.791 4.640 -0.000 0.000 0.227 241 D C 1.003 177.303 176.300 0.000 0.000 1.091 241 D CA -0.251 53.829 54.000 0.133 0.000 0.840 241 D CB 0.876 41.772 40.800 0.160 0.000 1.060 241 D HN 0.516 nan 8.370 nan 0.000 0.502 242 H N 1.873 121.035 119.070 0.154 0.000 2.489 242 H HA -0.110 4.445 4.556 -0.000 0.000 0.293 242 H C 1.815 176.959 175.328 -0.305 0.000 1.066 242 H CA 1.205 57.209 56.048 -0.074 0.000 1.305 242 H CB 0.179 29.898 29.762 -0.072 0.000 1.386 242 H HN 0.409 nan 8.280 nan 0.000 0.551 243 S N 0.415 116.066 115.700 -0.081 0.000 2.561 243 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 243 S C 1.905 176.398 174.600 -0.178 0.000 0.977 243 S CA 0.092 58.219 58.200 -0.122 0.000 0.926 243 S CB -0.428 62.738 63.200 -0.057 0.000 0.769 243 S HN 0.284 nan 8.310 nan 0.000 0.533 244 L N 0.304 121.369 121.223 -0.264 0.000 2.558 244 L HA 0.283 4.623 4.340 -0.000 0.000 0.225 244 L C 0.463 177.196 176.870 -0.228 0.000 1.128 244 L CA -0.073 54.545 54.840 -0.370 0.000 0.868 244 L CB -0.410 41.166 42.059 -0.805 0.000 1.006 244 L HN 0.582 nan 8.230 nan 0.000 0.454 245 Y N -2.498 117.661 120.300 -0.235 0.000 2.655 245 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 245 Y C -0.383 175.524 175.900 0.012 0.000 1.154 245 Y CA -1.640 56.424 58.100 -0.059 0.000 1.055 245 Y CB 0.876 39.371 38.460 0.058 0.000 1.295 245 Y HN -0.115 nan 8.280 nan 0.000 0.465 246 T N -1.085 113.557 114.554 0.147 0.000 2.916 246 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 246 T C 0.322 175.146 174.700 0.207 0.000 1.055 246 T CA -0.255 61.877 62.100 0.054 0.000 1.009 246 T CB 1.116 70.010 68.868 0.043 0.000 1.118 246 T HN 2.335 nan 8.240 nan 0.000 0.497 247 G N 1.521 110.405 108.800 0.140 0.000 2.593 247 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.237 247 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.237 247 G C -0.247 174.815 174.900 0.270 0.000 1.312 247 G CA -0.261 44.949 45.100 0.183 0.000 0.896 247 G HN 1.253 nan 8.290 nan 0.000 0.574 248 S N -0.726 115.113 115.700 0.232 0.000 2.638 248 S HA 0.725 5.194 4.470 -0.000 0.000 0.298 248 S C 0.272 174.908 174.600 0.060 0.000 1.111 248 S CA -0.620 57.665 58.200 0.141 0.000 1.027 248 S CB 1.479 64.667 63.200 -0.020 0.000 1.064 248 S HN 0.658 nan 8.310 nan 0.000 0.525 249 L N 1.676 122.809 121.223 -0.149 0.000 2.292 249 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 249 L C -1.258 175.287 176.870 -0.542 0.000 1.065 249 L CA -0.324 54.302 54.840 -0.356 0.000 0.806 249 L CB 0.635 42.396 42.059 -0.496 0.000 1.175 249 L HN 0.628 nan 8.230 nan 0.000 0.431 250 W N 2.430 123.352 121.300 -0.630 0.000 2.587 250 W HA 0.472 5.132 4.660 -0.000 0.000 0.324 250 W C -0.705 175.245 176.519 -0.948 0.000 1.040 250 W CA -0.334 56.481 57.345 -0.884 0.000 1.222 250 W CB 1.011 29.565 29.460 -1.510 0.000 1.381 250 W HN 0.196 nan 8.180 nan 0.000 0.483 251 Y N 1.419 121.556 120.300 -0.271 0.000 2.361 251 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 251 Y C 0.629 176.691 175.900 0.270 0.000 1.101 251 Y CA -0.794 57.299 58.100 -0.012 0.000 1.137 251 Y CB 1.975 40.409 38.460 -0.044 0.000 1.207 251 Y HN 0.191 nan 8.280 nan 0.000 0.463 252 T N 4.085 118.953 114.554 0.524 0.000 2.863 252 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 252 T C -2.900 171.980 174.700 0.301 0.000 1.009 252 T CA -2.665 59.716 62.100 0.468 0.000 0.989 252 T CB 1.189 70.293 68.868 0.394 0.000 1.004 252 T HN 0.248 nan 8.240 nan 0.000 0.455 253 P HA 0.254 nan 4.420 nan 0.000 0.268 253 P C -0.564 176.843 177.300 0.179 0.000 1.205 253 P CA -0.088 63.117 63.100 0.174 0.000 0.771 253 P CB 0.292 32.076 31.700 0.140 0.000 0.858 254 I N 4.124 124.800 120.570 0.176 0.000 2.347 254 I HA 0.126 4.296 4.170 -0.000 0.000 0.294 254 I C 1.969 178.182 176.117 0.159 0.000 1.090 254 I CA -0.010 61.416 61.300 0.210 0.000 1.314 254 I CB 0.385 38.535 38.000 0.250 0.000 1.423 254 I HN 0.465 nan 8.210 nan 0.000 0.503 255 R N 5.860 126.465 120.500 0.174 0.000 2.094 255 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 255 R C 0.928 177.286 176.300 0.096 0.000 1.137 255 R CA 1.542 57.724 56.100 0.138 0.000 0.943 255 R CB 0.246 30.647 30.300 0.167 0.000 0.850 255 R HN 0.597 nan 8.270 nan 0.000 0.433 256 R N -0.170 120.415 120.500 0.142 0.000 2.698 256 R HA 0.140 4.479 4.340 -0.000 0.000 0.275 256 R C -1.433 174.920 176.300 0.088 0.000 1.001 256 R CA -0.515 55.608 56.100 0.040 0.000 0.896 256 R CB 1.723 31.969 30.300 -0.091 0.000 1.218 256 R HN 0.094 nan 8.270 nan 0.000 0.462 257 E N 4.423 124.525 120.200 -0.163 0.000 1.964 257 E HA 0.098 4.448 4.350 -0.000 0.000 0.264 257 E C -0.328 176.142 176.600 -0.217 0.000 1.120 257 E CA -0.157 55.904 56.400 -0.565 0.000 1.061 257 E CB 0.301 29.410 29.700 -0.984 0.000 1.190 257 E HN 0.499 nan 8.360 nan 0.000 0.459 258 W N 1.172 122.372 121.300 -0.167 0.000 4.559 258 W HA 0.191 4.851 4.660 -0.000 0.000 0.172 258 W C -0.254 176.239 176.519 -0.044 0.000 3.305 258 W CA -0.196 57.099 57.345 -0.084 0.000 1.529 258 W CB -0.508 28.881 29.460 -0.117 0.000 1.951 258 W HN -0.001 nan 8.180 nan 0.000 0.514 259 Y N 0.459 120.555 120.300 -0.339 0.000 2.344 259 Y HA 0.347 4.897 4.550 -0.000 0.000 0.330 259 Y C -0.194 175.643 175.900 -0.104 0.000 1.330 259 Y CA -0.599 57.308 58.100 -0.320 0.000 1.479 259 Y CB 0.080 38.210 38.460 -0.550 0.000 1.428 259 Y HN -0.180 nan 8.280 nan 0.000 0.544 260 Y N 0.843 121.344 120.300 0.335 0.000 2.632 260 Y HA 0.122 4.672 4.550 -0.000 0.000 0.336 260 Y C 0.361 176.415 175.900 0.258 0.000 1.237 260 Y CA -0.424 57.889 58.100 0.356 0.000 1.595 260 Y CB -0.293 38.410 38.460 0.405 0.000 1.508 260 Y HN 0.403 nan 8.280 nan 0.000 0.480 261 E N 2.913 123.321 120.200 0.346 0.000 2.289 261 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 261 E C -0.715 176.044 176.600 0.265 0.000 1.032 261 E CA -0.530 56.048 56.400 0.297 0.000 0.854 261 E CB 0.802 30.772 29.700 0.449 0.000 1.046 261 E HN 0.424 nan 8.360 nan 0.000 0.409 262 V N 1.592 121.627 119.914 0.203 0.000 3.158 262 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 262 V C -0.498 175.671 176.094 0.125 0.000 1.181 262 V CA -1.025 61.373 62.300 0.163 0.000 1.054 262 V CB 1.655 33.564 31.823 0.143 0.000 1.085 262 V HN 0.622 nan 8.190 nan 0.000 0.446 263 I N 1.636 122.260 120.570 0.090 0.000 2.418 263 I HA 0.489 4.658 4.170 -0.000 0.000 0.287 263 I C -0.719 175.411 176.117 0.021 0.000 1.008 263 I CA -0.422 60.924 61.300 0.077 0.000 1.104 263 I CB 1.835 39.888 38.000 0.089 0.000 1.264 263 I HN 0.495 nan 8.210 nan 0.000 0.438 264 I N 6.542 127.132 120.570 0.033 0.000 2.365 264 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 264 I C 1.098 177.262 176.117 0.077 0.000 1.004 264 I CA -0.277 61.014 61.300 -0.015 0.000 1.311 264 I CB 1.690 39.665 38.000 -0.041 0.000 1.401 264 I HN 0.493 nan 8.210 nan 0.000 0.491 265 V N 2.563 122.496 119.914 0.032 0.000 3.645 265 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 265 V C 0.460 176.597 176.094 0.070 0.000 1.356 265 V CA -0.003 62.341 62.300 0.073 0.000 1.051 265 V CB -0.007 31.826 31.823 0.016 0.000 0.828 265 V HN 0.877 nan 8.190 nan 0.000 0.441 266 R N -0.284 120.198 120.500 -0.029 0.000 2.634 266 R HA 0.697 5.037 4.340 -0.000 0.000 0.263 266 R C -2.478 173.663 176.300 -0.264 0.000 1.060 266 R CA -0.352 55.654 56.100 -0.157 0.000 0.898 266 R CB 2.693 32.669 30.300 -0.541 0.000 1.253 266 R HN 0.053 nan 8.270 nan 0.000 0.461 267 V N 2.717 122.429 119.914 -0.337 0.000 2.638 267 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 267 V C -0.833 175.178 176.094 -0.138 0.000 1.052 267 V CA -0.733 61.373 62.300 -0.324 0.000 0.885 267 V CB 2.040 33.486 31.823 -0.629 0.000 0.999 267 V HN 0.803 nan 8.190 nan 0.000 0.424 268 E N 4.357 124.522 120.200 -0.058 0.000 2.312 268 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 268 E C -1.580 175.016 176.600 -0.008 0.000 0.894 268 E CA -0.903 55.488 56.400 -0.016 0.000 0.773 268 E CB 2.884 32.608 29.700 0.041 0.000 1.241 268 E HN 0.353 nan 8.360 nan 0.000 0.432 269 I N 2.803 123.377 120.570 0.007 0.000 2.439 269 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 269 I C -0.373 175.774 176.117 0.050 0.000 1.021 269 I CA -0.805 60.515 61.300 0.033 0.000 1.091 269 I CB 0.937 38.950 38.000 0.021 0.000 1.242 269 I HN 0.567 nan 8.210 nan 0.000 0.439 270 N N 5.144 123.890 118.700 0.077 0.000 2.705 270 N HA -0.212 4.527 4.740 -0.000 0.000 0.255 270 N C 1.282 176.821 175.510 0.049 0.000 1.008 270 N CA 1.319 54.412 53.050 0.072 0.000 0.742 270 N CB -0.831 37.703 38.487 0.077 0.000 0.906 270 N HN 1.138 nan 8.380 nan 0.000 0.541 271 G N -0.787 108.040 108.800 0.044 0.000 2.220 271 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.269 271 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.269 271 G C -0.009 174.899 174.900 0.014 0.000 0.977 271 G CA 0.836 45.956 45.100 0.034 0.000 0.634 271 G HN 0.699 nan 8.290 nan 0.000 0.539 272 Q N 1.050 120.857 119.800 0.012 0.000 2.314 272 Q HA 0.408 4.748 4.340 -0.000 0.000 0.257 272 Q C -0.299 175.692 176.000 -0.016 0.000 0.975 272 Q CA -0.579 55.222 55.803 -0.003 0.000 0.933 272 Q CB 0.453 29.192 28.738 0.001 0.000 1.195 272 Q HN 0.260 nan 8.270 nan 0.000 0.426 273 D N 3.836 124.217 120.400 -0.032 0.000 2.472 273 D HA -0.122 4.518 4.640 -0.000 0.000 0.248 273 D C 0.692 176.984 176.300 -0.012 0.000 1.174 273 D CA 0.060 54.034 54.000 -0.043 0.000 0.883 273 D CB 0.799 41.562 40.800 -0.062 0.000 1.149 273 D HN 0.639 nan 8.370 nan 0.000 0.488 274 L N 4.546 125.774 121.223 0.008 0.000 2.362 274 L HA -0.036 4.303 4.340 -0.000 0.000 0.219 274 L C 1.368 178.277 176.870 0.065 0.000 1.134 274 L CA 1.147 56.014 54.840 0.044 0.000 0.807 274 L CB -0.811 41.292 42.059 0.074 0.000 0.927 274 L HN 0.802 nan 8.230 nan 0.000 0.447 275 K N 0.010 120.448 120.400 0.063 0.000 3.278 275 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 275 K C -0.511 176.090 176.600 0.002 0.000 0.955 275 K CA 0.590 56.892 56.287 0.025 0.000 0.723 275 K CB -1.029 31.466 32.500 -0.008 0.000 1.382 275 K HN 0.446 nan 8.250 nan 0.000 0.461 276 M N 0.455 120.054 119.600 -0.002 0.000 2.705 276 M HA 0.197 4.677 4.480 -0.000 0.000 0.311 276 M C 0.141 176.265 176.300 -0.293 0.000 1.214 276 M CA -0.955 54.250 55.300 -0.158 0.000 0.920 276 M CB 0.925 33.395 32.600 -0.217 0.000 1.687 276 M HN 0.112 nan 8.290 nan 0.000 0.481 277 D N 1.222 121.457 120.400 -0.276 0.000 2.434 277 D HA -0.008 4.632 4.640 -0.000 0.000 0.252 277 D C 1.126 177.170 176.300 -0.426 0.000 1.185 277 D CA -0.142 53.709 54.000 -0.248 0.000 0.886 277 D CB 0.960 41.655 40.800 -0.175 0.000 1.148 277 D HN 0.835 nan 8.370 nan 0.000 0.483 278 c N 3.674 122.079 118.600 -0.324 0.000 2.400 278 c HA -0.074 4.495 4.570 -0.000 0.000 0.291 278 c C 2.198 176.159 174.090 -0.214 0.000 1.372 278 c CA 0.257 56.395 56.329 -0.320 0.000 1.800 278 c CB -0.844 41.662 42.510 -0.007 0.000 1.869 278 c HN 0.713 nan 8.230 nan 0.000 0.533 279 K N 0.854 121.163 120.400 -0.152 0.000 2.155 279 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 279 K C 2.100 178.676 176.600 -0.040 0.000 1.052 279 K CA 1.260 57.532 56.287 -0.026 0.000 0.948 279 K CB -0.164 32.345 32.500 0.016 0.000 0.728 279 K HN 0.458 nan 8.250 nan 0.000 0.448 280 E N 0.108 120.191 120.200 -0.194 0.000 2.160 280 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 280 E C 1.764 178.373 176.600 0.016 0.000 0.991 280 E CA 1.315 57.633 56.400 -0.137 0.000 0.810 280 E CB -0.309 29.252 29.700 -0.232 0.000 0.742 280 E HN 0.573 nan 8.360 nan 0.000 0.466 281 Y N 0.620 120.946 120.300 0.044 0.000 2.352 281 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 281 Y C 1.458 177.384 175.900 0.044 0.000 1.136 281 Y CA 0.341 58.461 58.100 0.033 0.000 1.227 281 Y CB 0.166 38.630 38.460 0.007 0.000 0.991 281 Y HN 0.009 nan 8.280 nan 0.000 0.545 282 N N -0.869 117.954 118.700 0.205 0.000 2.338 282 N HA -0.009 4.731 4.740 -0.000 0.000 0.251 282 N C -1.170 174.427 175.510 0.147 0.000 1.199 282 N CA -0.053 53.096 53.050 0.165 0.000 0.879 282 N CB 0.219 38.814 38.487 0.180 0.000 1.159 282 N HN 0.201 nan 8.380 nan 0.000 0.514 283 Y N 2.864 123.128 120.300 -0.062 0.000 2.404 283 Y HA 0.158 4.707 4.550 -0.000 0.000 0.344 283 Y C 0.557 176.336 175.900 -0.202 0.000 0.970 283 Y CA -1.202 56.741 58.100 -0.262 0.000 1.180 283 Y CB 0.492 38.773 38.460 -0.297 0.000 1.138 283 Y HN 0.008 nan 8.280 nan 0.000 0.510 284 D N 3.847 123.846 120.400 -0.667 0.000 2.363 284 D HA 0.118 4.757 4.640 -0.000 0.000 0.214 284 D C -0.610 175.712 176.300 0.037 0.000 1.093 284 D CA 0.015 53.729 54.000 -0.477 0.000 0.837 284 D CB 0.030 40.555 40.800 -0.458 0.000 0.948 284 D HN 0.617 nan 8.370 nan 0.000 0.507 285 K N -2.423 117.979 120.400 0.003 0.000 2.736 285 K HA 0.512 4.832 4.320 -0.000 0.000 0.290 285 K C -1.683 174.925 176.600 0.012 0.000 1.033 285 K CA -0.840 55.503 56.287 0.095 0.000 0.852 285 K CB 0.740 33.322 32.500 0.136 0.000 1.494 285 K HN -0.177 nan 8.250 nan 0.000 0.378 286 S N 1.160 116.889 115.700 0.049 0.000 2.561 286 S HA 0.662 5.132 4.470 -0.000 0.000 0.303 286 S C -0.493 174.121 174.600 0.023 0.000 1.110 286 S CA -0.852 57.362 58.200 0.022 0.000 1.034 286 S CB 0.521 63.754 63.200 0.054 0.000 1.010 286 S HN 0.573 nan 8.310 nan 0.000 0.482 287 I N -0.768 119.790 120.570 -0.019 0.000 2.934 287 I HA 0.783 4.953 4.170 -0.000 0.000 0.306 287 I C -1.232 174.945 176.117 0.099 0.000 1.110 287 I CA -1.329 59.990 61.300 0.032 0.000 1.019 287 I CB 1.871 39.802 38.000 -0.114 0.000 1.227 287 I HN 0.240 nan 8.210 nan 0.000 0.434 288 V N 2.828 122.868 119.914 0.210 0.000 2.333 288 V HA 0.347 4.467 4.120 -0.000 0.000 0.274 288 V C -0.817 175.432 176.094 0.258 0.000 1.028 288 V CA 0.043 62.483 62.300 0.234 0.000 0.851 288 V CB 0.758 32.730 31.823 0.249 0.000 1.000 288 V HN 0.722 nan 8.190 nan 0.000 0.456 289 D N 3.263 123.764 120.400 0.168 0.000 2.440 289 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 289 D C 1.131 177.488 176.300 0.096 0.000 1.180 289 D CA -0.131 53.947 54.000 0.129 0.000 0.894 289 D CB 1.929 42.774 40.800 0.075 0.000 1.111 289 D HN 0.483 nan 8.370 nan 0.000 0.544 290 S N 1.362 117.108 115.700 0.077 0.000 2.481 290 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 290 S C 1.762 176.383 174.600 0.034 0.000 0.996 290 S CA 0.552 58.783 58.200 0.053 0.000 0.942 290 S CB 0.056 63.258 63.200 0.004 0.000 0.768 290 S HN 0.391 nan 8.310 nan 0.000 0.520 291 G N 0.498 109.302 108.800 0.008 0.000 3.124 291 G HA2 0.340 4.300 3.960 -0.000 0.000 0.212 291 G HA3 0.340 4.300 3.960 -0.000 0.000 0.212 291 G C -0.052 174.838 174.900 -0.017 0.000 1.181 291 G CA -0.026 45.051 45.100 -0.038 0.000 0.803 291 G HN 0.477 nan 8.290 nan 0.000 0.529 292 T N -0.501 114.066 114.554 0.022 0.000 2.881 292 T HA 0.348 4.697 4.350 -0.000 0.000 0.290 292 T C 1.140 175.867 174.700 0.046 0.000 1.000 292 T CA -0.437 61.677 62.100 0.024 0.000 0.978 292 T CB 2.077 70.955 68.868 0.017 0.000 0.997 292 T HN -0.045 nan 8.240 nan 0.000 0.443 293 T N 2.944 117.523 114.554 0.042 0.000 2.614 293 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 293 T C 1.113 175.841 174.700 0.046 0.000 1.055 293 T CA 1.101 63.233 62.100 0.054 0.000 1.162 293 T CB -0.157 68.735 68.868 0.040 0.000 0.863 293 T HN 0.455 nan 8.240 nan 0.000 0.414 294 N N 1.251 119.962 118.700 0.019 0.000 2.408 294 N HA 0.339 5.079 4.740 -0.000 0.000 0.260 294 N C -0.671 174.840 175.510 0.000 0.000 1.242 294 N CA -0.673 52.375 53.050 -0.003 0.000 0.959 294 N CB 0.156 38.620 38.487 -0.038 0.000 1.201 294 N HN 0.099 nan 8.380 nan 0.000 0.511 295 L N 1.063 122.276 121.223 -0.016 0.000 2.278 295 L HA 0.280 4.619 4.340 -0.000 0.000 0.287 295 L C -0.201 176.658 176.870 -0.019 0.000 1.072 295 L CA 0.074 54.910 54.840 -0.008 0.000 0.819 295 L CB -0.135 41.913 42.059 -0.018 0.000 1.176 295 L HN 0.355 nan 8.230 nan 0.000 0.435 296 R N 6.039 126.531 120.500 -0.014 0.000 2.393 296 R HA 0.686 5.026 4.340 -0.000 0.000 0.310 296 R C -1.220 175.084 176.300 0.005 0.000 0.968 296 R CA -0.750 55.336 56.100 -0.023 0.000 0.867 296 R CB 1.434 31.702 30.300 -0.053 0.000 1.124 296 R HN 0.606 nan 8.270 nan 0.000 0.450 297 L N 3.518 124.773 121.223 0.053 0.000 2.354 297 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 297 L C -2.326 174.602 176.870 0.096 0.000 1.005 297 L CA -2.696 52.206 54.840 0.104 0.000 0.819 297 L CB 2.249 44.426 42.059 0.196 0.000 1.311 297 L HN 0.242 nan 8.230 nan 0.000 0.423 298 P HA -0.044 nan 4.420 nan 0.000 0.265 298 P C 0.321 177.706 177.300 0.142 0.000 1.187 298 P CA 0.171 63.322 63.100 0.085 0.000 0.766 298 P CB 0.654 32.430 31.700 0.126 0.000 0.820 299 K N 4.617 125.082 120.400 0.107 0.000 2.049 299 K HA -0.320 4.000 4.320 -0.000 0.000 0.219 299 K C 1.748 178.461 176.600 0.190 0.000 1.056 299 K CA 2.287 58.657 56.287 0.138 0.000 0.946 299 K CB -0.212 32.344 32.500 0.093 0.000 0.723 299 K HN 0.265 nan 8.250 nan 0.000 0.453 300 K N 0.092 120.578 120.400 0.143 0.000 2.097 300 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 300 K C 1.880 178.552 176.600 0.119 0.000 1.049 300 K CA 1.510 57.861 56.287 0.107 0.000 0.933 300 K CB 0.103 32.638 32.500 0.058 0.000 0.717 300 K HN 0.104 nan 8.250 nan 0.000 0.442 301 V N 0.955 120.964 119.914 0.158 0.000 2.379 301 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 301 V C 1.989 178.181 176.094 0.163 0.000 1.044 301 V CA 1.556 63.964 62.300 0.180 0.000 1.036 301 V CB -0.623 31.346 31.823 0.242 0.000 0.664 301 V HN 0.317 nan 8.190 nan 0.000 0.453 302 F N 1.672 121.662 119.950 0.066 0.000 2.095 302 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 302 F C 2.389 178.226 175.800 0.062 0.000 1.104 302 F CA 2.211 60.250 58.000 0.064 0.000 1.232 302 F CB -0.271 38.767 39.000 0.064 0.000 0.987 302 F HN 0.222 nan 8.300 nan 0.000 0.475 303 E N 0.205 120.445 120.200 0.067 0.000 2.077 303 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 303 E C 2.358 178.885 176.600 -0.123 0.000 0.989 303 E CA 1.113 57.487 56.400 -0.044 0.000 0.800 303 E CB -0.476 29.270 29.700 0.077 0.000 0.746 303 E HN 0.525 nan 8.360 nan 0.000 0.452 304 A N 1.442 124.228 122.820 -0.057 0.000 1.897 304 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 304 A C 2.388 179.915 177.584 -0.095 0.000 1.181 304 A CA 1.424 53.428 52.037 -0.055 0.000 0.620 304 A CB -0.528 18.476 19.000 0.005 0.000 0.821 304 A HN 0.277 nan 8.150 nan 0.000 0.443 305 A N -0.442 122.313 122.820 -0.108 0.000 1.902 305 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 305 A C 2.203 179.677 177.584 -0.183 0.000 1.181 305 A CA 1.791 53.757 52.037 -0.118 0.000 0.623 305 A CB -0.934 18.011 19.000 -0.092 0.000 0.818 305 A HN 0.384 nan 8.150 nan 0.000 0.443 306 V N 0.287 119.997 119.914 -0.338 0.000 2.407 306 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 306 V C 2.414 178.245 176.094 -0.438 0.000 1.055 306 V CA 2.326 64.368 62.300 -0.431 0.000 1.049 306 V CB -0.720 30.734 31.823 -0.616 0.000 0.662 306 V HN 0.556 nan 8.190 nan 0.000 0.455 307 K N 0.004 120.217 120.400 -0.313 0.000 2.057 307 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 307 K C 2.511 178.993 176.600 -0.198 0.000 1.049 307 K CA 1.735 57.871 56.287 -0.250 0.000 0.931 307 K CB -0.398 32.006 32.500 -0.161 0.000 0.714 307 K HN 0.401 nan 8.250 nan 0.000 0.440 308 S N 1.014 116.627 115.700 -0.144 0.000 2.368 308 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 308 S C 1.956 176.520 174.600 -0.060 0.000 1.029 308 S CA 0.771 58.922 58.200 -0.083 0.000 0.988 308 S CB -0.170 63.000 63.200 -0.051 0.000 0.838 308 S HN 0.188 nan 8.310 nan 0.000 0.462 309 I N 1.168 121.699 120.570 -0.065 0.000 2.286 309 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 309 I C 2.479 178.612 176.117 0.027 0.000 1.115 309 I CA 1.200 62.536 61.300 0.060 0.000 1.392 309 I CB -0.302 37.803 38.000 0.175 0.000 1.065 309 I HN 0.286 nan 8.210 nan 0.000 0.418 310 K N 1.054 121.297 120.400 -0.261 0.000 2.057 310 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 310 K C 2.333 178.886 176.600 -0.078 0.000 1.050 310 K CA 1.447 57.579 56.287 -0.259 0.000 0.935 310 K CB -0.284 31.896 32.500 -0.534 0.000 0.715 310 K HN 0.283 nan 8.250 nan 0.000 0.439 311 A N 1.738 124.502 122.820 -0.095 0.000 1.883 311 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 311 A C 2.410 179.982 177.584 -0.019 0.000 1.186 311 A CA 2.020 54.024 52.037 -0.054 0.000 0.624 311 A CB -0.783 18.183 19.000 -0.055 0.000 0.822 311 A HN 0.346 nan 8.150 nan 0.000 0.444 312 A N -0.031 122.793 122.820 0.007 0.000 1.969 312 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 312 A C 2.213 179.802 177.584 0.010 0.000 1.169 312 A CA 2.045 54.099 52.037 0.029 0.000 0.635 312 A CB -0.679 18.367 19.000 0.078 0.000 0.810 312 A HN 1.064 nan 8.150 nan 0.000 0.445 313 S N -0.080 115.628 115.700 0.013 0.000 2.597 313 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 313 S C 1.451 176.028 174.600 -0.038 0.000 0.955 313 S CA 0.664 58.816 58.200 -0.081 0.000 0.933 313 S CB -0.468 62.619 63.200 -0.188 0.000 0.788 313 S HN 0.782 nan 8.310 nan 0.000 0.488 314 S N 2.325 118.012 115.700 -0.023 0.000 2.441 314 S HA -0.228 4.241 4.470 -0.000 0.000 0.242 314 S C 1.965 176.523 174.600 -0.070 0.000 1.018 314 S CA 1.701 59.879 58.200 -0.036 0.000 0.988 314 S CB -1.792 61.386 63.200 -0.036 0.000 0.778 314 S HN 0.822 nan 8.310 nan 0.000 0.498 315 T N -0.793 113.715 114.554 -0.077 0.000 2.977 315 T HA 0.019 4.369 4.350 -0.000 0.000 0.271 315 T C 0.386 175.016 174.700 -0.117 0.000 1.105 315 T CA 0.797 62.848 62.100 -0.082 0.000 1.116 315 T CB -0.467 68.360 68.868 -0.069 0.000 0.878 315 T HN 0.665 nan 8.240 nan 0.000 0.509 316 E N 0.542 120.632 120.200 -0.182 0.000 2.256 316 E HA 0.437 4.786 4.350 -0.000 0.000 0.268 316 E C -0.987 175.259 176.600 -0.591 0.000 0.877 316 E CA -1.082 55.108 56.400 -0.350 0.000 0.757 316 E CB 1.502 31.009 29.700 -0.321 0.000 1.183 316 E HN 0.005 nan 8.360 nan 0.000 0.418 317 K N 2.373 122.441 120.400 -0.553 0.000 2.156 317 K HA 0.490 4.809 4.320 -0.000 0.000 0.271 317 K C -0.782 175.435 176.600 -0.638 0.000 0.995 317 K CA -0.316 55.719 56.287 -0.421 0.000 0.890 317 K CB 0.720 33.123 32.500 -0.161 0.000 1.073 317 K HN 0.382 nan 8.250 nan 0.000 0.454 318 F N 3.005 123.038 119.950 0.138 0.000 2.532 318 F HA 0.340 4.867 4.527 -0.000 0.000 0.321 318 F C -1.517 174.371 175.800 0.146 0.000 1.089 318 F CA -2.034 55.959 58.000 -0.010 0.000 0.926 318 F CB 1.607 40.405 39.000 -0.336 0.000 1.168 318 F HN 0.386 nan 8.300 nan 0.000 0.459 319 P HA 0.022 nan 4.420 nan 0.000 0.270 319 P C -0.158 177.339 177.300 0.328 0.000 1.223 319 P CA -0.099 63.137 63.100 0.226 0.000 0.785 319 P CB 1.183 32.963 31.700 0.134 0.000 0.923 320 D N 1.825 122.405 120.400 0.300 0.000 2.149 320 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 320 D C 2.185 178.655 176.300 0.283 0.000 0.990 320 D CA 1.969 56.172 54.000 0.338 0.000 0.839 320 D CB -0.959 39.978 40.800 0.229 0.000 0.948 320 D HN 0.664 nan 8.370 nan 0.000 0.460 321 G N 0.324 109.246 108.800 0.203 0.000 2.475 321 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.220 321 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.220 321 G C 1.451 176.443 174.900 0.154 0.000 1.125 321 G CA 0.541 45.737 45.100 0.159 0.000 0.755 321 G HN 0.251 nan 8.290 nan 0.000 0.565 322 F N 0.438 120.375 119.950 -0.022 0.000 2.075 322 F HA -0.016 4.510 4.527 -0.000 0.000 0.297 322 F C 2.277 177.960 175.800 -0.194 0.000 1.113 322 F CA 1.224 59.104 58.000 -0.201 0.000 1.218 322 F CB -0.466 38.259 39.000 -0.458 0.000 0.984 322 F HN 0.234 nan 8.300 nan 0.000 0.472 323 W N 0.491 121.746 121.300 -0.075 0.000 2.611 323 W HA -0.018 4.642 4.660 -0.000 0.000 0.251 323 W C 1.629 178.228 176.519 0.134 0.000 1.265 323 W CA 0.318 57.539 57.345 -0.206 0.000 1.295 323 W CB -0.466 28.949 29.460 -0.075 0.000 1.129 323 W HN 0.006 nan 8.180 nan 0.000 0.630 324 L N 0.435 121.831 121.223 0.288 0.000 2.611 324 L HA 0.287 4.627 4.340 -0.000 0.000 0.229 324 L C 1.925 178.904 176.870 0.181 0.000 1.137 324 L CA 0.501 55.499 54.840 0.262 0.000 0.901 324 L CB -0.894 41.277 42.059 0.187 0.000 1.098 324 L HN 0.217 nan 8.230 nan 0.000 0.456 325 G N 0.446 109.338 108.800 0.154 0.000 2.180 325 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 325 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 325 G C 0.798 175.730 174.900 0.053 0.000 0.989 325 G CA 0.929 46.080 45.100 0.085 0.000 0.692 325 G HN 0.528 nan 8.290 nan 0.000 0.526 326 E N -0.397 119.841 120.200 0.063 0.000 2.099 326 E HA 0.057 4.406 4.350 -0.000 0.000 0.191 326 E C 1.503 178.141 176.600 0.064 0.000 0.962 326 E CA 0.958 57.395 56.400 0.061 0.000 0.826 326 E CB 0.022 29.762 29.700 0.068 0.000 0.788 326 E HN 0.855 nan 8.360 nan 0.000 0.461 327 Q N 1.344 121.194 119.800 0.083 0.000 2.257 327 Q HA 0.453 4.793 4.340 -0.000 0.000 0.262 327 Q C -0.442 175.640 176.000 0.137 0.000 0.997 327 Q CA -1.077 54.780 55.803 0.091 0.000 0.873 327 Q CB 1.464 30.252 28.738 0.083 0.000 1.312 327 Q HN -0.026 nan 8.270 nan 0.000 0.450 328 L N -0.234 121.045 121.223 0.094 0.000 2.439 328 L HA 0.747 5.086 4.340 -0.000 0.000 0.259 328 L C -0.577 176.296 176.870 0.005 0.000 1.129 328 L CA -0.730 54.168 54.840 0.097 0.000 0.803 328 L CB 0.709 42.792 42.059 0.040 0.000 1.161 328 L HN 0.494 nan 8.230 nan 0.000 0.462 329 V N -0.422 119.434 119.914 -0.097 0.000 2.735 329 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 329 V C -0.499 175.332 176.094 -0.438 0.000 1.061 329 V CA -0.326 61.725 62.300 -0.416 0.000 0.913 329 V CB 1.773 33.074 31.823 -0.870 0.000 1.005 329 V HN 1.085 nan 8.190 nan 0.000 0.428 330 c N 3.273 121.543 118.600 -0.550 0.000 2.707 330 c HA 0.746 5.316 4.570 -0.000 0.000 0.313 330 c C -0.951 172.852 174.090 -0.479 0.000 1.209 330 c CA -0.870 55.252 56.329 -0.345 0.000 1.635 330 c CB 1.834 44.245 42.510 -0.164 0.000 2.206 330 c HN 0.880 nan 8.230 nan 0.000 0.485 331 W N 0.833 122.146 121.300 0.022 0.000 3.033 331 W HA 0.408 5.068 4.660 -0.000 0.000 0.336 331 W C -0.258 176.265 176.519 0.007 0.000 1.173 331 W CA -0.460 56.893 57.345 0.013 0.000 1.185 331 W CB 1.196 30.657 29.460 0.002 0.000 1.425 331 W HN 0.727 nan 8.180 nan 0.000 0.536 332 Q N 1.680 121.621 119.800 0.235 0.000 2.304 332 Q HA 0.253 4.593 4.340 -0.000 0.000 0.301 332 Q C 0.476 176.554 176.000 0.131 0.000 1.063 332 Q CA 0.229 56.111 55.803 0.133 0.000 0.947 332 Q CB 0.837 29.635 28.738 0.100 0.000 1.201 332 Q HN 0.467 nan 8.270 nan 0.000 0.389 333 A N 3.459 126.331 122.820 0.088 0.000 2.592 333 A HA 0.216 4.536 4.320 -0.000 0.000 0.250 333 A C 1.294 178.924 177.584 0.076 0.000 1.017 333 A CA 0.938 53.020 52.037 0.075 0.000 0.794 333 A CB -1.046 17.978 19.000 0.040 0.000 0.917 333 A HN 1.466 nan 8.150 nan 0.000 0.515 334 G N 1.776 110.632 108.800 0.094 0.000 2.205 334 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 334 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 334 G C 0.939 175.877 174.900 0.062 0.000 0.980 334 G CA 1.295 46.448 45.100 0.089 0.000 0.632 334 G HN 2.182 nan 8.290 nan 0.000 0.533 335 T N -1.234 113.345 114.554 0.041 0.000 3.122 335 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 335 T C 0.971 175.513 174.700 -0.264 0.000 1.067 335 T CA 0.934 63.014 62.100 -0.034 0.000 0.966 335 T CB 0.120 69.008 68.868 0.032 0.000 1.002 335 T HN 0.421 nan 8.240 nan 0.000 0.542 336 T N 6.034 120.364 114.554 -0.373 0.000 2.800 336 T HA 0.103 4.452 4.350 -0.000 0.000 0.283 336 T C -2.009 172.040 174.700 -1.085 0.000 0.999 336 T CA -0.427 61.044 62.100 -1.049 0.000 1.176 336 T CB 0.515 68.625 68.868 -1.262 0.000 0.973 336 T HN 0.294 nan 8.240 nan 0.000 0.519 337 P HA 0.104 nan 4.420 nan 0.000 0.220 337 P C 0.288 177.418 177.300 -0.285 0.000 1.806 337 P CA -0.417 62.362 63.100 -0.534 0.000 0.976 337 P CB -0.273 31.176 31.700 -0.418 0.000 1.952 338 W N 2.366 123.589 121.300 -0.128 0.000 2.308 338 W HA -0.284 4.375 4.660 -0.000 0.000 0.301 338 W C 2.118 178.693 176.519 0.093 0.000 1.220 338 W CA 1.611 58.940 57.345 -0.026 0.000 1.240 338 W CB -1.521 27.907 29.460 -0.054 0.000 1.142 338 W HN 0.313 nan 8.180 nan 0.000 0.521 339 N N 1.552 120.400 118.700 0.246 0.000 2.364 339 N HA -0.192 4.548 4.740 -0.000 0.000 0.183 339 N C 1.440 177.013 175.510 0.106 0.000 1.022 339 N CA 1.957 55.097 53.050 0.150 0.000 0.883 339 N CB -1.069 37.438 38.487 0.034 0.000 0.965 339 N HN 0.420 nan 8.380 nan 0.000 0.438 340 I N -4.015 116.592 120.570 0.063 0.000 3.059 340 I HA 0.203 4.373 4.170 -0.000 0.000 0.270 340 I C -0.357 175.723 176.117 -0.063 0.000 1.238 340 I CA -0.099 61.170 61.300 -0.052 0.000 1.478 340 I CB -0.288 37.606 38.000 -0.177 0.000 1.097 340 I HN -0.160 nan 8.210 nan 0.000 0.455 341 F N 4.087 124.137 119.950 0.167 0.000 2.396 341 F HA 0.492 5.019 4.527 -0.000 0.000 0.343 341 F C -1.919 174.042 175.800 0.269 0.000 1.104 341 F CA -2.529 55.633 58.000 0.270 0.000 1.161 341 F CB 0.427 39.600 39.000 0.288 0.000 1.146 341 F HN -0.110 nan 8.300 nan 0.000 0.522 342 P HA 0.236 nan 4.420 nan 0.000 0.279 342 P C -0.876 176.669 177.300 0.409 0.000 1.252 342 P CA -0.312 62.994 63.100 0.343 0.000 0.811 342 P CB 1.894 33.742 31.700 0.246 0.000 1.035 343 V N -0.021 120.060 119.914 0.277 0.000 2.904 343 V HA 0.501 4.620 4.120 -0.000 0.000 0.305 343 V C 0.155 176.374 176.094 0.209 0.000 1.067 343 V CA -0.627 61.833 62.300 0.266 0.000 1.044 343 V CB 0.451 32.374 31.823 0.167 0.000 1.050 343 V HN 0.319 nan 8.190 nan 0.000 0.475 344 I N 2.554 123.239 120.570 0.191 0.000 2.406 344 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 344 I C -0.093 176.040 176.117 0.028 0.000 0.999 344 I CA -0.155 61.191 61.300 0.076 0.000 1.124 344 I CB 1.986 39.999 38.000 0.021 0.000 1.289 344 I HN 0.705 nan 8.210 nan 0.000 0.441 345 S N 7.138 122.822 115.700 -0.027 0.000 2.454 345 S HA 0.638 5.107 4.470 -0.000 0.000 0.306 345 S C -0.456 174.054 174.600 -0.150 0.000 1.100 345 S CA -0.605 57.528 58.200 -0.111 0.000 1.087 345 S CB 1.339 64.463 63.200 -0.128 0.000 1.019 345 S HN 0.357 nan 8.310 nan 0.000 0.480 346 L N 3.789 124.854 121.223 -0.263 0.000 2.319 346 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 346 L C -1.292 175.336 176.870 -0.404 0.000 1.005 346 L CA -0.790 53.881 54.840 -0.282 0.000 0.828 346 L CB 0.645 42.524 42.059 -0.300 0.000 1.227 346 L HN 0.606 nan 8.230 nan 0.000 0.415 347 Y N 3.972 124.018 120.300 -0.424 0.000 2.335 347 Y HA 0.451 5.001 4.550 -0.000 0.000 0.331 347 Y C 0.210 175.817 175.900 -0.489 0.000 1.094 347 Y CA -0.233 57.584 58.100 -0.472 0.000 1.253 347 Y CB 0.816 39.040 38.460 -0.393 0.000 1.203 347 Y HN 0.368 nan 8.280 nan 0.000 0.508 348 L N 3.949 124.799 121.223 -0.623 0.000 2.333 348 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 348 L C 0.022 176.664 176.870 -0.380 0.000 1.010 348 L CA -1.156 53.332 54.840 -0.587 0.000 0.818 348 L CB 1.787 43.298 42.059 -0.914 0.000 1.306 348 L HN 0.600 nan 8.230 nan 0.000 0.430 349 M N 1.111 120.639 119.600 -0.119 0.000 2.248 349 M HA 0.261 4.740 4.480 -0.000 0.000 0.345 349 M C 0.341 176.750 176.300 0.182 0.000 1.243 349 M CA 0.295 55.620 55.300 0.042 0.000 1.090 349 M CB 0.763 33.409 32.600 0.077 0.000 1.683 349 M HN 0.708 nan 8.290 nan 0.000 0.450 350 G N 3.068 112.033 108.800 0.276 0.000 2.557 350 G HA2 0.289 4.249 3.960 -0.000 0.000 0.302 350 G HA3 0.289 4.249 3.960 -0.000 0.000 0.302 350 G C -0.104 174.970 174.900 0.290 0.000 1.311 350 G CA -0.447 44.917 45.100 0.441 0.000 1.030 350 G HN 0.889 nan 8.290 nan 0.000 0.509 351 E N -1.437 118.920 120.200 0.262 0.000 2.371 351 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 351 E C 0.460 177.135 176.600 0.125 0.000 1.012 351 E CA 0.065 56.563 56.400 0.163 0.000 0.860 351 E CB 0.410 30.178 29.700 0.112 0.000 0.811 351 E HN 0.089 nan 8.360 nan 0.000 0.502 352 V N 2.221 122.223 119.914 0.146 0.000 2.546 352 V HA 0.044 4.163 4.120 -0.000 0.000 0.284 352 V C 0.494 176.655 176.094 0.112 0.000 1.050 352 V CA -0.412 61.956 62.300 0.113 0.000 0.981 352 V CB 1.518 33.413 31.823 0.119 0.000 0.990 352 V HN 0.083 nan 8.190 nan 0.000 0.474 353 T N 5.423 120.027 114.554 0.083 0.000 2.933 353 T HA -0.019 4.331 4.350 -0.000 0.000 0.306 353 T C 0.995 175.743 174.700 0.081 0.000 1.045 353 T CA 0.409 62.553 62.100 0.073 0.000 1.143 353 T CB -0.285 68.615 68.868 0.054 0.000 1.003 353 T HN 0.868 nan 8.240 nan 0.000 0.540 354 N N 0.948 119.696 118.700 0.079 0.000 2.708 354 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 354 N C -0.108 175.466 175.510 0.106 0.000 1.123 354 N CA 0.960 54.058 53.050 0.080 0.000 0.739 354 N CB -0.689 37.836 38.487 0.063 0.000 1.113 354 N HN 0.821 nan 8.380 nan 0.000 0.561 355 Q N 0.474 120.356 119.800 0.135 0.000 2.353 355 Q HA 0.569 4.909 4.340 -0.000 0.000 0.268 355 Q C -0.670 175.466 176.000 0.227 0.000 1.045 355 Q CA -0.513 55.399 55.803 0.182 0.000 0.811 355 Q CB 1.605 30.460 28.738 0.194 0.000 1.305 355 Q HN 0.295 nan 8.270 nan 0.000 0.447 356 S N 2.220 118.078 115.700 0.263 0.000 2.661 356 S HA 0.863 5.332 4.470 -0.000 0.000 0.285 356 S C -0.870 173.935 174.600 0.343 0.000 1.138 356 S CA -0.736 57.618 58.200 0.257 0.000 0.855 356 S CB 1.169 64.462 63.200 0.155 0.000 1.136 356 S HN 0.603 nan 8.310 nan 0.000 0.484 357 F N -1.258 118.711 119.950 0.031 0.000 2.675 357 F HA 0.906 5.432 4.527 -0.000 0.000 0.324 357 F C -0.662 174.929 175.800 -0.349 0.000 1.106 357 F CA -1.372 56.501 58.000 -0.213 0.000 0.970 357 F CB 1.346 39.974 39.000 -0.620 0.000 1.385 357 F HN 0.951 nan 8.300 nan 0.000 0.489 358 R N 1.602 121.835 120.500 -0.444 0.000 2.795 358 R HA 0.837 5.177 4.340 -0.000 0.000 0.275 358 R C -1.604 174.398 176.300 -0.497 0.000 0.981 358 R CA -0.977 54.632 56.100 -0.818 0.000 0.917 358 R CB 2.530 31.966 30.300 -1.439 0.000 1.202 358 R HN 0.989 nan 8.270 nan 0.000 0.469 359 I N -0.915 119.322 120.570 -0.553 0.000 2.474 359 I HA 0.554 4.724 4.170 -0.000 0.000 0.294 359 I C -1.090 174.905 176.117 -0.203 0.000 1.005 359 I CA -0.764 60.271 61.300 -0.442 0.000 1.113 359 I CB 2.611 40.048 38.000 -0.937 0.000 1.289 359 I HN 0.523 nan 8.210 nan 0.000 0.436 360 T N 7.307 121.897 114.554 0.060 0.000 2.812 360 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 360 T C -0.109 174.719 174.700 0.213 0.000 0.990 360 T CA -0.448 61.704 62.100 0.086 0.000 0.960 360 T CB 1.350 70.237 68.868 0.031 0.000 0.948 360 T HN 0.632 nan 8.240 nan 0.000 0.438 361 I N 1.167 121.851 120.570 0.190 0.000 2.525 361 I HA 0.697 4.867 4.170 -0.000 0.000 0.301 361 I C -0.820 175.405 176.117 0.180 0.000 0.992 361 I CA -1.236 60.169 61.300 0.175 0.000 1.162 361 I CB 1.189 39.328 38.000 0.231 0.000 1.332 361 I HN 0.409 nan 8.210 nan 0.000 0.458 362 L N 4.410 125.688 121.223 0.091 0.000 2.365 362 L HA 0.498 4.838 4.340 -0.000 0.000 0.267 362 L C -1.421 175.356 176.870 -0.155 0.000 1.033 362 L CA -1.705 53.160 54.840 0.040 0.000 0.802 362 L CB 1.390 43.430 42.059 -0.032 0.000 1.267 362 L HN 0.479 nan 8.230 nan 0.000 0.457 363 P HA -0.142 nan 4.420 nan 0.000 0.226 363 P C 0.676 177.692 177.300 -0.474 0.000 1.153 363 P CA 0.982 63.547 63.100 -0.890 0.000 0.777 363 P CB 0.376 31.827 31.700 -0.415 0.000 0.794 364 Q N -0.243 119.288 119.800 -0.449 0.000 2.364 364 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 364 Q C 2.097 177.964 176.000 -0.220 0.000 0.977 364 Q CA 1.528 57.000 55.803 -0.551 0.000 0.885 364 Q CB -0.557 27.757 28.738 -0.707 0.000 0.941 364 Q HN 0.339 nan 8.270 nan 0.000 0.464 365 Q N -1.597 118.102 119.800 -0.167 0.000 2.200 365 Q HA 0.000 4.340 4.340 -0.000 0.000 0.197 365 Q C 1.406 177.425 176.000 0.032 0.000 0.953 365 Q CA 1.018 56.800 55.803 -0.035 0.000 0.851 365 Q CB -0.267 28.481 28.738 0.017 0.000 0.938 365 Q HN 0.684 nan 8.270 nan 0.000 0.488 366 Y N -0.999 119.322 120.300 0.035 0.000 2.529 366 Y HA 0.355 4.905 4.550 -0.000 0.000 0.290 366 Y C -0.162 175.744 175.900 0.009 0.000 1.177 366 Y CA -0.143 57.959 58.100 0.002 0.000 1.305 366 Y CB -0.194 38.259 38.460 -0.012 0.000 1.047 366 Y HN -0.152 nan 8.280 nan 0.000 0.522 367 L N 3.066 124.268 121.223 -0.035 0.000 2.295 367 L HA 0.424 4.763 4.340 -0.000 0.000 0.281 367 L C 0.020 177.023 176.870 0.222 0.000 1.018 367 L CA -0.670 54.211 54.840 0.068 0.000 0.841 367 L CB 1.247 43.204 42.059 -0.170 0.000 1.218 367 L HN 0.093 nan 8.230 nan 0.000 0.424 368 R N 4.866 125.506 120.500 0.233 0.000 2.267 368 R HA 0.318 4.658 4.340 -0.000 0.000 0.319 368 R C -2.418 174.048 176.300 0.275 0.000 1.067 368 R CA -1.458 54.776 56.100 0.222 0.000 0.936 368 R CB 0.939 31.312 30.300 0.122 0.000 1.006 368 R HN 0.213 nan 8.270 nan 0.000 0.452 369 P HA -0.071 nan 4.420 nan 0.000 0.267 369 P C -1.188 176.096 177.300 -0.027 0.000 1.209 369 P CA 0.088 63.205 63.100 0.029 0.000 0.763 369 P CB 0.866 32.600 31.700 0.058 0.000 0.816 370 V N 0.500 120.358 119.914 -0.094 0.000 3.049 370 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 370 V C -0.496 175.556 176.094 -0.069 0.000 1.148 370 V CA -1.375 60.895 62.300 -0.050 0.000 0.990 370 V CB 2.224 34.041 31.823 -0.011 0.000 1.039 370 V HN 0.190 nan 8.190 nan 0.000 0.430 371 E N 1.781 121.956 120.200 -0.041 0.000 2.338 371 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 371 E C -0.447 176.131 176.600 -0.036 0.000 1.029 371 E CA 0.134 56.513 56.400 -0.035 0.000 0.872 371 E CB 1.140 30.827 29.700 -0.022 0.000 1.015 371 E HN 0.942 nan 8.360 nan 0.000 0.417 372 D N 2.339 122.716 120.400 -0.038 0.000 2.362 372 D HA -0.018 4.622 4.640 -0.000 0.000 0.242 372 D C 0.856 177.141 176.300 -0.025 0.000 1.132 372 D CA -0.145 53.834 54.000 -0.035 0.000 0.907 372 D CB 1.082 41.859 40.800 -0.038 0.000 1.195 372 D HN 0.269 nan 8.370 nan 0.000 0.429 373 V N 2.820 122.720 119.914 -0.022 0.000 2.453 373 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 373 V C 2.001 178.085 176.094 -0.017 0.000 1.068 373 V CA 2.293 64.583 62.300 -0.017 0.000 1.070 373 V CB -0.901 30.913 31.823 -0.014 0.000 0.664 373 V HN 0.710 nan 8.190 nan 0.000 0.461 374 A N -1.859 120.950 122.820 -0.018 0.000 2.275 374 A HA 0.142 4.461 4.320 -0.000 0.000 0.212 374 A C 1.374 178.949 177.584 -0.015 0.000 1.201 374 A CA 0.942 52.969 52.037 -0.016 0.000 0.843 374 A CB -0.302 18.689 19.000 -0.016 0.000 0.873 374 A HN 0.503 nan 8.150 nan 0.000 0.492 375 T N 1.054 115.598 114.554 -0.017 0.000 4.210 375 T HA -0.212 4.138 4.350 -0.000 0.000 0.329 375 T C 0.782 175.474 174.700 -0.013 0.000 0.793 375 T CA 0.796 62.887 62.100 -0.015 0.000 1.935 375 T CB -2.534 66.326 68.868 -0.013 0.000 1.918 375 T HN 1.213 nan 8.240 nan 0.000 0.875 376 S N 0.413 116.104 115.700 -0.015 0.000 2.650 376 S HA 0.155 4.625 4.470 -0.000 0.000 0.251 376 S C 1.082 175.677 174.600 -0.009 0.000 1.325 376 S CA -0.302 57.892 58.200 -0.011 0.000 0.967 376 S CB 0.491 63.684 63.200 -0.012 0.000 1.000 376 S HN 0.559 nan 8.310 nan 0.000 0.584 377 Q N 0.205 120.003 119.800 -0.004 0.000 2.280 377 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 377 Q C -0.726 175.281 176.000 0.011 0.000 0.890 377 Q CA -0.170 55.634 55.803 0.000 0.000 0.947 377 Q CB -0.013 28.726 28.738 0.001 0.000 1.081 377 Q HN 0.570 nan 8.270 nan 0.000 0.502 378 D N 1.407 121.813 120.400 0.010 0.000 2.344 378 D HA 0.076 4.715 4.640 -0.000 0.000 0.244 378 D C -0.431 175.880 176.300 0.019 0.000 1.134 378 D CA 0.191 54.209 54.000 0.030 0.000 0.930 378 D CB 0.745 41.554 40.800 0.016 0.000 1.175 378 D HN -0.068 nan 8.370 nan 0.000 0.437 379 D N 0.714 121.155 120.400 0.068 0.000 2.317 379 D HA 0.244 4.884 4.640 -0.000 0.000 0.234 379 D C -0.354 175.908 176.300 -0.064 0.000 1.112 379 D CA -0.188 53.809 54.000 -0.005 0.000 0.840 379 D CB 0.655 41.542 40.800 0.145 0.000 1.078 379 D HN 0.176 nan 8.370 nan 0.000 0.486 380 c N 2.556 120.960 118.600 -0.327 0.000 2.562 380 c HA 0.717 5.287 4.570 -0.000 0.000 0.332 380 c C -0.564 173.232 174.090 -0.490 0.000 1.201 380 c CA -0.687 55.503 56.329 -0.231 0.000 1.803 380 c CB 0.312 42.747 42.510 -0.125 0.000 2.328 380 c HN 0.567 nan 8.230 nan 0.000 0.500 381 Y N -0.461 119.888 120.300 0.080 0.000 2.670 381 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 381 Y C -0.214 175.772 175.900 0.144 0.000 1.185 381 Y CA -1.043 57.129 58.100 0.120 0.000 1.053 381 Y CB 1.236 39.787 38.460 0.152 0.000 1.298 381 Y HN 0.457 nan 8.280 nan 0.000 0.459 382 K N 0.774 121.360 120.400 0.309 0.000 2.318 382 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 382 K C -1.636 175.065 176.600 0.168 0.000 0.942 382 K CA -0.969 55.446 56.287 0.212 0.000 0.808 382 K CB 2.182 34.749 32.500 0.112 0.000 1.189 382 K HN 0.497 nan 8.250 nan 0.000 0.428 383 F N 2.097 121.878 119.950 -0.282 0.000 2.494 383 F HA 0.166 4.692 4.527 -0.000 0.000 0.369 383 F C 0.431 176.186 175.800 -0.075 0.000 1.098 383 F CA -0.630 57.160 58.000 -0.350 0.000 1.154 383 F CB 0.341 38.789 39.000 -0.919 0.000 1.103 383 F HN 0.627 nan 8.300 nan 0.000 0.549 384 A N 8.115 130.810 122.820 -0.208 0.000 2.734 384 A HA 0.409 4.729 4.320 -0.000 0.000 0.279 384 A C 0.033 177.440 177.584 -0.295 0.000 1.386 384 A CA -0.186 51.752 52.037 -0.165 0.000 0.987 384 A CB -1.190 17.802 19.000 -0.014 0.000 1.041 384 A HN 0.631 nan 8.150 nan 0.000 0.569 385 I N 0.943 121.135 120.570 -0.631 0.000 2.466 385 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 385 I C -0.089 175.969 176.117 -0.099 0.000 1.026 385 I CA -0.360 60.673 61.300 -0.446 0.000 1.078 385 I CB 2.383 39.950 38.000 -0.722 0.000 1.249 385 I HN 0.317 nan 8.210 nan 0.000 0.429 386 S N 4.312 120.007 115.700 -0.009 0.000 2.661 386 S HA 0.475 4.945 4.470 -0.000 0.000 0.285 386 S C -0.887 173.445 174.600 -0.446 0.000 1.138 386 S CA -0.891 57.212 58.200 -0.162 0.000 0.855 386 S CB 2.034 65.150 63.200 -0.140 0.000 1.136 386 S HN 0.647 nan 8.310 nan 0.000 0.484 387 Q N 0.598 119.849 119.800 -0.916 0.000 2.314 387 Q HA 0.518 4.858 4.340 -0.000 0.000 0.258 387 Q C -0.647 175.176 176.000 -0.295 0.000 0.954 387 Q CA -0.170 55.187 55.803 -0.743 0.000 0.890 387 Q CB 0.920 29.170 28.738 -0.812 0.000 1.210 387 Q HN 0.735 nan 8.270 nan 0.000 0.410 388 S N 1.137 116.737 115.700 -0.166 0.000 2.568 388 S HA 0.436 4.906 4.470 -0.000 0.000 0.293 388 S C -0.061 174.482 174.600 -0.095 0.000 1.089 388 S CA -0.207 57.925 58.200 -0.113 0.000 0.945 388 S CB 1.568 64.712 63.200 -0.094 0.000 1.077 388 S HN 0.724 nan 8.310 nan 0.000 0.485 389 S N 0.741 116.380 115.700 -0.101 0.000 2.603 389 S HA 0.136 4.606 4.470 -0.000 0.000 0.232 389 S C 0.652 175.152 174.600 -0.168 0.000 1.016 389 S CA 0.359 58.495 58.200 -0.106 0.000 0.976 389 S CB -0.050 63.110 63.200 -0.067 0.000 0.921 389 S HN 0.855 nan 8.310 nan 0.000 0.516 390 T N -1.358 113.094 114.554 -0.170 0.000 3.331 390 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 390 T C 0.846 175.406 174.700 -0.234 0.000 1.010 390 T CA 0.051 62.031 62.100 -0.201 0.000 0.928 390 T CB -0.020 68.756 68.868 -0.153 0.000 1.154 390 T HN 1.263 nan 8.240 nan 0.000 0.516 391 G N 1.167 109.820 108.800 -0.244 0.000 2.685 391 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.387 391 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.387 391 G C -0.436 174.397 174.900 -0.111 0.000 1.324 391 G CA -0.650 44.336 45.100 -0.189 0.000 0.878 391 G HN 0.522 nan 8.290 nan 0.000 0.527 392 T N 0.135 114.652 114.554 -0.061 0.000 2.884 392 T HA 0.492 4.841 4.350 -0.000 0.000 0.298 392 T C 0.319 174.985 174.700 -0.056 0.000 0.998 392 T CA 0.126 62.207 62.100 -0.031 0.000 1.124 392 T CB 1.355 70.228 68.868 0.008 0.000 0.931 392 T HN 1.118 nan 8.240 nan 0.000 0.531 393 V N 5.278 125.166 119.914 -0.042 0.000 2.376 393 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 393 V C 0.046 176.142 176.094 0.004 0.000 1.015 393 V CA -0.668 61.610 62.300 -0.037 0.000 0.834 393 V CB 1.305 33.098 31.823 -0.051 0.000 1.001 393 V HN 0.909 nan 8.190 nan 0.000 0.428 394 M N 4.644 124.264 119.600 0.033 0.000 2.725 394 M HA 0.342 4.821 4.480 -0.000 0.000 0.322 394 M C 1.016 177.370 176.300 0.091 0.000 1.393 394 M CA 0.131 55.471 55.300 0.068 0.000 1.452 394 M CB 0.370 33.027 32.600 0.095 0.000 1.242 394 M HN 0.768 nan 8.290 nan 0.000 0.487 395 G N 0.954 109.798 108.800 0.072 0.000 2.553 395 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 395 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 395 G C 0.922 175.884 174.900 0.104 0.000 1.349 395 G CA -0.030 45.118 45.100 0.079 0.000 1.037 395 G HN 0.724 nan 8.290 nan 0.000 0.508 396 A N -1.227 121.658 122.820 0.109 0.000 1.958 396 A HA -0.111 4.208 4.320 -0.000 0.000 0.221 396 A C 2.591 180.251 177.584 0.127 0.000 1.178 396 A CA 2.353 54.471 52.037 0.134 0.000 0.642 396 A CB -0.845 18.281 19.000 0.210 0.000 0.816 396 A HN 0.611 nan 8.150 nan 0.000 0.453 397 V N 0.482 120.465 119.914 0.114 0.000 2.250 397 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 397 V C 2.444 178.607 176.094 0.115 0.000 1.060 397 V CA 2.154 64.517 62.300 0.105 0.000 1.030 397 V CB -0.701 31.175 31.823 0.088 0.000 0.643 397 V HN 0.568 nan 8.190 nan 0.000 0.445 398 I N -0.753 119.902 120.570 0.142 0.000 2.233 398 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 398 I C 2.453 178.740 176.117 0.285 0.000 1.093 398 I CA 1.748 63.177 61.300 0.215 0.000 1.380 398 I CB -1.075 37.048 38.000 0.206 0.000 1.067 398 I HN 0.318 nan 8.210 nan 0.000 0.413 399 M N 0.230 119.964 119.600 0.224 0.000 2.267 399 M HA -0.197 4.282 4.480 -0.000 0.000 0.263 399 M C 1.893 178.257 176.300 0.107 0.000 1.063 399 M CA 1.505 56.930 55.300 0.207 0.000 1.090 399 M CB -0.553 32.120 32.600 0.122 0.000 1.392 399 M HN 0.232 nan 8.290 nan 0.000 0.422 400 E N 0.024 120.250 120.200 0.043 0.000 2.333 400 E HA -0.109 4.240 4.350 -0.000 0.000 0.198 400 E C 1.918 178.471 176.600 -0.078 0.000 1.007 400 E CA 0.851 57.239 56.400 -0.020 0.000 0.845 400 E CB -0.202 29.506 29.700 0.014 0.000 0.766 400 E HN 0.633 nan 8.360 nan 0.000 0.507 401 G N -0.231 108.436 108.800 -0.222 0.000 3.042 401 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 401 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 401 G C 0.074 174.350 174.900 -1.040 0.000 1.166 401 G CA -0.132 44.584 45.100 -0.639 0.000 0.767 401 G HN -0.011 nan 8.290 nan 0.000 0.546 402 F N -2.196 117.787 119.950 0.054 0.000 2.629 402 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 402 F C -1.039 174.812 175.800 0.085 0.000 1.081 402 F CA -1.693 56.350 58.000 0.071 0.000 0.954 402 F CB 1.574 40.661 39.000 0.144 0.000 1.337 402 F HN -0.110 nan 8.300 nan 0.000 0.474 403 Y N 2.498 122.867 120.300 0.115 0.000 2.404 403 Y HA 0.625 5.175 4.550 -0.000 0.000 0.344 403 Y C -0.943 174.836 175.900 -0.201 0.000 0.970 403 Y CA -1.425 56.653 58.100 -0.036 0.000 1.180 403 Y CB 0.573 39.015 38.460 -0.029 0.000 1.138 403 Y HN 0.287 nan 8.280 nan 0.000 0.510 404 V N 7.506 127.144 119.914 -0.461 0.000 2.370 404 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 404 V C -0.477 175.052 176.094 -0.942 0.000 1.029 404 V CA -0.952 60.857 62.300 -0.819 0.000 0.870 404 V CB 1.244 32.637 31.823 -0.717 0.000 0.984 404 V HN 0.532 nan 8.190 nan 0.000 0.451 405 V N 5.875 125.166 119.914 -1.039 0.000 2.333 405 V HA 0.383 4.503 4.120 -0.000 0.000 0.274 405 V C -0.305 175.301 176.094 -0.812 0.000 1.028 405 V CA -0.303 61.514 62.300 -0.806 0.000 0.851 405 V CB 0.817 32.281 31.823 -0.598 0.000 1.000 405 V HN 0.714 nan 8.190 nan 0.000 0.456 406 F N 2.948 122.387 119.950 -0.852 0.000 2.567 406 F HA 0.243 4.770 4.527 -0.000 0.000 0.352 406 F C 0.925 176.353 175.800 -0.621 0.000 1.229 406 F CA -0.380 57.059 58.000 -0.934 0.000 1.228 406 F CB 0.305 38.225 39.000 -1.801 0.000 1.568 406 F HN 0.435 nan 8.300 nan 0.000 0.634 407 D N 3.138 123.420 120.400 -0.197 0.000 2.551 407 D HA 0.070 4.710 4.640 -0.000 0.000 0.223 407 D C 1.455 177.776 176.300 0.036 0.000 1.144 407 D CA 0.129 54.088 54.000 -0.069 0.000 1.025 407 D CB 0.210 40.985 40.800 -0.042 0.000 1.085 407 D HN 0.444 nan 8.370 nan 0.000 0.506 408 R N 1.685 122.235 120.500 0.082 0.000 2.096 408 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 408 R C 2.109 178.523 176.300 0.189 0.000 1.139 408 R CA 1.690 57.931 56.100 0.234 0.000 0.952 408 R CB -0.248 30.211 30.300 0.265 0.000 0.854 408 R HN 0.393 nan 8.270 nan 0.000 0.436 409 A N 1.262 124.163 122.820 0.136 0.000 1.948 409 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 409 A C 1.792 179.409 177.584 0.056 0.000 1.177 409 A CA 1.457 53.552 52.037 0.097 0.000 0.636 409 A CB -0.281 18.764 19.000 0.076 0.000 0.815 409 A HN 0.270 nan 8.150 nan 0.000 0.449 410 R N -1.460 119.054 120.500 0.023 0.000 2.468 410 R HA 0.194 4.533 4.340 -0.000 0.000 0.280 410 R C 0.077 176.385 176.300 0.013 0.000 0.963 410 R CA 0.252 56.343 56.100 -0.015 0.000 1.083 410 R CB 0.058 30.298 30.300 -0.099 0.000 1.200 410 R HN 0.513 nan 8.270 nan 0.000 0.541 411 K N 2.134 122.577 120.400 0.072 0.000 3.278 411 K HA -0.247 4.072 4.320 -0.000 0.000 0.270 411 K C -1.074 175.592 176.600 0.110 0.000 0.955 411 K CA 0.879 57.231 56.287 0.109 0.000 0.723 411 K CB -0.667 31.874 32.500 0.069 0.000 1.382 411 K HN 0.469 nan 8.250 nan 0.000 0.461 412 R N -0.047 120.518 120.500 0.110 0.000 2.734 412 R HA 0.626 4.966 4.340 -0.000 0.000 0.271 412 R C -0.919 175.458 176.300 0.127 0.000 1.021 412 R CA -1.172 55.011 56.100 0.137 0.000 0.893 412 R CB 1.100 31.461 30.300 0.102 0.000 1.244 412 R HN 0.083 nan 8.270 nan 0.000 0.464 413 I N 1.196 121.844 120.570 0.129 0.000 2.418 413 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 413 I C 0.054 176.066 176.117 -0.176 0.000 1.008 413 I CA -0.932 60.272 61.300 -0.160 0.000 1.104 413 I CB 2.249 40.062 38.000 -0.312 0.000 1.264 413 I HN 0.875 nan 8.210 nan 0.000 0.438 414 G N 5.328 113.787 108.800 -0.568 0.000 2.389 414 G HA2 0.707 4.667 3.960 -0.000 0.000 0.317 414 G HA3 0.707 4.667 3.960 -0.000 0.000 0.317 414 G C -1.256 173.119 174.900 -0.875 0.000 1.137 414 G CA -0.203 44.286 45.100 -1.019 0.000 0.870 414 G HN 0.327 nan 8.290 nan 0.000 0.496 415 F N 0.407 120.021 119.950 -0.560 0.000 2.540 415 F HA 0.742 5.269 4.527 -0.000 0.000 0.317 415 F C 0.404 176.054 175.800 -0.251 0.000 1.104 415 F CA -0.690 57.095 58.000 -0.358 0.000 0.913 415 F CB 2.686 41.497 39.000 -0.315 0.000 1.170 415 F HN 0.706 nan 8.300 nan 0.000 0.450 416 A N 1.509 124.375 122.820 0.077 0.000 2.572 416 A HA 0.743 5.062 4.320 -0.000 0.000 0.295 416 A C -1.352 176.452 177.584 0.366 0.000 1.072 416 A CA -0.853 51.275 52.037 0.152 0.000 0.691 416 A CB 1.133 20.073 19.000 -0.101 0.000 1.291 416 A HN 0.473 nan 8.150 nan 0.000 0.404 417 V N 1.657 121.764 119.914 0.322 0.000 2.599 417 V HA 0.212 4.331 4.120 -0.000 0.000 0.300 417 V C 1.216 177.400 176.094 0.151 0.000 1.034 417 V CA 0.481 62.876 62.300 0.159 0.000 1.115 417 V CB 1.174 33.017 31.823 0.033 0.000 0.934 417 V HN 0.928 nan 8.190 nan 0.000 0.485 418 S N 3.879 119.595 115.700 0.027 0.000 2.548 418 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 418 S C 1.242 175.956 174.600 0.189 0.000 1.315 418 S CA -0.157 58.118 58.200 0.126 0.000 1.050 418 S CB 1.283 64.526 63.200 0.072 0.000 0.918 418 S HN 0.995 nan 8.310 nan 0.000 0.497 419 A N 3.077 125.959 122.820 0.103 0.000 2.172 419 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 419 A C 1.646 179.259 177.584 0.048 0.000 1.154 419 A CA 1.068 53.141 52.037 0.059 0.000 0.701 419 A CB -1.038 17.953 19.000 -0.015 0.000 0.789 419 A HN 1.236 nan 8.150 nan 0.000 0.465 420 c N -0.836 117.799 118.600 0.059 0.000 2.849 420 c HA 0.430 5.000 4.570 -0.000 0.000 0.271 420 c C 0.568 174.670 174.090 0.020 0.000 1.519 420 c CA -0.522 55.817 56.329 0.016 0.000 1.783 420 c CB -1.854 40.653 42.510 -0.005 0.000 2.869 420 c HN 0.631 nan 8.230 nan 0.000 0.527 421 H N 0.026 119.073 119.070 -0.039 0.000 2.551 421 H HA 0.605 5.161 4.556 -0.000 0.000 0.358 421 H C -0.671 174.661 175.328 0.007 0.000 1.151 421 H CA -0.440 55.565 56.048 -0.071 0.000 1.374 421 H CB 0.894 30.553 29.762 -0.171 0.000 1.473 421 H HN 0.155 nan 8.280 nan 0.000 0.574 422 V N 5.022 124.869 119.914 -0.112 0.000 2.546 422 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 422 V C 0.603 176.571 176.094 -0.211 0.000 1.050 422 V CA -0.150 62.025 62.300 -0.208 0.000 0.981 422 V CB 0.487 32.201 31.823 -0.180 0.000 0.990 422 V HN 1.061 nan 8.190 nan 0.000 0.474 423 H N 2.511 121.347 119.070 -0.390 0.000 3.110 423 H HA 0.709 5.264 4.556 -0.000 0.000 0.277 423 H C -1.534 173.595 175.328 -0.332 0.000 1.571 423 H CA -0.877 54.969 56.048 -0.336 0.000 1.206 423 H CB 1.662 31.281 29.762 -0.239 0.000 1.852 423 H HN 0.648 nan 8.280 nan 0.000 0.629 424 D N -1.359 118.909 120.400 -0.220 0.000 2.614 424 D HA 0.099 4.739 4.640 -0.000 0.000 0.264 424 D C 0.994 177.227 176.300 -0.112 0.000 1.092 424 D CA -0.595 53.261 54.000 -0.240 0.000 1.071 424 D CB 1.058 41.766 40.800 -0.153 0.000 1.443 424 D HN 0.542 nan 8.370 nan 0.000 0.528 425 E N -0.044 119.986 120.200 -0.283 0.000 2.409 425 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 425 E C 0.975 177.299 176.600 -0.459 0.000 1.024 425 E CA 0.975 57.131 56.400 -0.407 0.000 0.861 425 E CB -0.560 28.783 29.700 -0.594 0.000 0.788 425 E HN 0.601 nan 8.360 nan 0.000 0.521 426 F N 0.651 120.633 119.950 0.054 0.000 2.505 426 F HA 0.304 4.830 4.527 -0.000 0.000 0.289 426 F C 1.433 177.269 175.800 0.059 0.000 1.101 426 F CA -0.050 57.983 58.000 0.054 0.000 1.446 426 F CB 0.418 39.451 39.000 0.055 0.000 1.123 426 F HN -0.215 nan 8.300 nan 0.000 0.564 427 R N -0.863 119.760 120.500 0.205 0.000 2.808 427 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 427 R C -0.959 175.410 176.300 0.115 0.000 0.995 427 R CA -0.633 55.555 56.100 0.146 0.000 0.917 427 R CB 2.183 32.570 30.300 0.145 0.000 1.217 427 R HN -0.191 nan 8.270 nan 0.000 0.471 428 T N -0.247 114.354 114.554 0.077 0.000 2.883 428 T HA 0.647 4.996 4.350 -0.000 0.000 0.301 428 T C -0.913 173.810 174.700 0.038 0.000 1.158 428 T CA -0.426 61.713 62.100 0.064 0.000 1.007 428 T CB 1.591 70.436 68.868 -0.038 0.000 1.186 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.696 124.488 122.820 -0.048 0.000 2.386 429 A HA 0.819 5.139 4.320 -0.000 0.000 0.246 429 A C 0.345 177.859 177.584 -0.117 0.000 1.089 429 A CA 0.142 52.051 52.037 -0.214 0.000 0.790 429 A CB -0.261 18.319 19.000 -0.701 0.000 1.042 429 A HN 1.573 nan 8.150 nan 0.000 0.497 430 A N -0.303 122.553 122.820 0.061 0.000 2.604 430 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 430 A C -1.387 176.293 177.584 0.160 0.000 1.067 430 A CA -0.368 51.728 52.037 0.097 0.000 0.683 430 A CB 1.311 20.338 19.000 0.044 0.000 1.281 430 A HN 1.409 nan 8.150 nan 0.000 0.407 431 V N 1.911 121.891 119.914 0.109 0.000 2.419 431 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 431 V C -0.515 175.529 176.094 -0.082 0.000 1.017 431 V CA -0.258 62.055 62.300 0.021 0.000 0.844 431 V CB 1.122 33.022 31.823 0.127 0.000 1.011 431 V HN 0.919 nan 8.190 nan 0.000 0.429 432 E N 2.524 122.586 120.200 -0.231 0.000 2.288 432 E HA 0.861 5.211 4.350 -0.000 0.000 0.268 432 E C -0.055 176.172 176.600 -0.621 0.000 0.885 432 E CA -0.745 55.475 56.400 -0.300 0.000 0.767 432 E CB 2.974 32.639 29.700 -0.059 0.000 1.220 432 E HN 0.826 nan 8.360 nan 0.000 0.427 433 G N 1.701 109.963 108.800 -0.897 0.000 2.506 433 G HA2 0.500 4.460 3.960 -0.000 0.000 0.292 433 G HA3 0.500 4.460 3.960 -0.000 0.000 0.292 433 G C -2.983 171.567 174.900 -0.584 0.000 1.425 433 G CA -0.757 43.635 45.100 -1.181 0.000 0.788 433 G HN 0.382 nan 8.290 nan 0.000 0.490 434 P HA 0.822 nan 4.420 nan 0.000 0.287 434 P C -1.663 175.309 177.300 -0.546 0.000 1.292 434 P CA -0.732 62.185 63.100 -0.305 0.000 0.879 434 P CB 2.061 33.846 31.700 0.141 0.000 1.214 435 F N -1.404 118.576 119.950 0.050 0.000 2.576 435 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 435 F C 0.078 175.919 175.800 0.068 0.000 1.078 435 F CA -1.098 56.943 58.000 0.068 0.000 0.921 435 F CB 1.967 41.038 39.000 0.118 0.000 1.232 435 F HN -0.098 nan 8.300 nan 0.000 0.459 436 V N 2.065 122.109 119.914 0.217 0.000 2.427 436 V HA 0.365 4.485 4.120 -0.000 0.000 0.268 436 V C -0.266 175.898 176.094 0.116 0.000 1.046 436 V CA 0.043 62.425 62.300 0.136 0.000 0.970 436 V CB 0.581 32.459 31.823 0.092 0.000 1.001 436 V HN 0.806 nan 8.190 nan 0.000 0.476 437 T N 6.755 121.369 114.554 0.099 0.000 2.879 437 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 437 T C -0.370 174.358 174.700 0.047 0.000 0.993 437 T CA -0.428 61.705 62.100 0.056 0.000 0.975 437 T CB 1.262 70.162 68.868 0.052 0.000 0.981 437 T HN 0.305 nan 8.240 nan 0.000 0.439 438 L N 1.985 123.224 121.223 0.027 0.000 2.375 438 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 438 L C 0.386 177.267 176.870 0.019 0.000 1.058 438 L CA -0.852 54.003 54.840 0.025 0.000 0.803 438 L CB 0.549 42.618 42.059 0.017 0.000 1.212 438 L HN 0.715 nan 8.230 nan 0.000 0.451 439 D N 1.445 121.857 120.400 0.020 0.000 2.737 439 D HA -0.233 4.407 4.640 -0.000 0.000 0.233 439 D C 1.199 177.512 176.300 0.022 0.000 1.155 439 D CA 0.765 54.775 54.000 0.017 0.000 0.667 439 D CB -0.423 40.382 40.800 0.008 0.000 1.060 439 D HN 0.605 nan 8.370 nan 0.000 0.427 440 M N -0.367 119.252 119.600 0.032 0.000 2.279 440 M HA -0.166 4.313 4.480 -0.000 0.000 0.264 440 M C 2.043 178.370 176.300 0.044 0.000 1.062 440 M CA 1.446 56.770 55.300 0.039 0.000 1.099 440 M CB -0.178 32.452 32.600 0.050 0.000 1.394 440 M HN 0.076 nan 8.290 nan 0.000 0.426 441 E N 0.535 120.759 120.200 0.040 0.000 2.204 441 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 441 E C 1.253 177.874 176.600 0.035 0.000 0.990 441 E CA 0.878 57.302 56.400 0.039 0.000 0.821 441 E CB -0.172 29.545 29.700 0.030 0.000 0.750 441 E HN 0.525 nan 8.360 nan 0.000 0.477 442 D N 0.110 120.526 120.400 0.027 0.000 2.312 442 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 442 D C 1.587 177.907 176.300 0.034 0.000 0.964 442 D CA 0.548 54.560 54.000 0.021 0.000 0.877 442 D CB -0.109 40.696 40.800 0.007 0.000 0.924 442 D HN 0.260 nan 8.370 nan 0.000 0.515 443 c N 0.902 119.529 118.600 0.046 0.000 2.468 443 c HA 0.153 4.723 4.570 -0.000 0.000 0.277 443 c C 1.692 175.844 174.090 0.104 0.000 1.400 443 c CA -0.237 56.129 56.329 0.063 0.000 1.770 443 c CB -0.977 41.577 42.510 0.072 0.000 1.905 443 c HN 0.210 nan 8.230 nan 0.000 0.519 444 G N -1.148 107.715 108.800 0.105 0.000 2.467 444 G HA2 0.387 4.347 3.960 -0.000 0.000 0.257 444 G HA3 0.387 4.347 3.960 -0.000 0.000 0.257 444 G C -0.990 174.020 174.900 0.183 0.000 1.227 444 G CA 0.031 45.217 45.100 0.144 0.000 0.835 444 G HN 0.394 nan 8.290 nan 0.000 0.556 445 Y N 1.769 122.132 120.300 0.104 0.000 2.352 445 Y HA 0.431 4.981 4.550 -0.000 0.000 0.326 445 Y C 0.302 176.259 175.900 0.096 0.000 1.166 445 Y CA -0.941 57.230 58.100 0.117 0.000 1.182 445 Y CB 1.157 39.733 38.460 0.193 0.000 1.216 445 Y HN 0.496 nan 8.280 nan 0.000 0.474 446 N N 0.000 118.294 118.700 -0.677 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.771 53.050 -0.464 0.000 0.885 446 N CB 0.000 38.320 38.487 -0.278 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667