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 3hw1_1_B DATA FIRST_RESID -4 DATA SEQUENCE TGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPXXXXK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GAXXXXXXXX XXXSVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE KSIKAASSTE KFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVEDXXXX QDDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.694 174.700 -0.010 0.000 1.109 -4 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 -4 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 -3 G N 1.282 110.079 108.800 -0.005 0.000 2.272 -3 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.280 -3 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.280 -3 G C -0.036 174.970 174.900 0.176 0.000 1.067 -3 G CA 0.512 45.693 45.100 0.135 0.000 0.902 -3 G HN 1.427 nan 8.290 nan 0.000 0.500 -2 S N -0.246 115.427 115.700 -0.044 0.000 2.532 -2 S HA 0.647 5.117 4.470 -0.000 0.000 0.256 -2 S C 0.113 174.658 174.600 -0.092 0.000 1.298 -2 S CA -0.707 57.501 58.200 0.013 0.000 1.166 -2 S CB -0.098 63.093 63.200 -0.014 0.000 1.022 -2 S HN 0.367 nan 8.310 nan 0.000 0.480 -1 F N 4.500 124.488 119.950 0.064 0.000 2.606 -1 F HA 0.176 4.703 4.527 -0.000 0.000 0.347 -1 F C 1.671 177.506 175.800 0.060 0.000 1.207 -1 F CA -0.581 57.461 58.000 0.069 0.000 1.306 -1 F CB 0.168 39.224 39.000 0.094 0.000 1.657 -1 F HN 0.540 nan 8.300 nan 0.000 0.606 0 V N -2.047 117.943 119.914 0.127 0.000 2.759 0 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 0 V C 1.752 177.910 176.094 0.108 0.000 1.080 0 V CA 1.588 63.946 62.300 0.097 0.000 1.101 0 V CB -0.276 31.576 31.823 0.048 0.000 0.698 0 V HN 0.307 nan 8.190 nan 0.000 0.477 1 E N 0.291 120.569 120.200 0.131 0.000 2.274 1 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 1 E C 1.980 178.686 176.600 0.175 0.000 0.996 1 E CA 1.407 57.896 56.400 0.147 0.000 0.840 1 E CB -0.286 29.496 29.700 0.137 0.000 0.772 1 E HN 0.650 nan 8.360 nan 0.000 0.491 2 M N -0.563 119.146 119.600 0.182 0.000 2.514 2 M HA 0.107 4.587 4.480 -0.000 0.000 0.258 2 M C 0.091 176.461 176.300 0.117 0.000 1.159 2 M CA -0.042 55.356 55.300 0.164 0.000 1.116 2 M CB 0.927 33.634 32.600 0.178 0.000 1.333 2 M HN -0.220 nan 8.290 nan 0.000 0.487 3 V N 2.979 122.962 119.914 0.115 0.000 2.644 3 V HA -0.136 3.983 4.120 -0.000 0.000 0.305 3 V C 0.424 176.536 176.094 0.030 0.000 1.053 3 V CA 1.018 63.360 62.300 0.069 0.000 1.186 3 V CB 0.003 31.864 31.823 0.062 0.000 0.895 3 V HN 0.614 nan 8.190 nan 0.000 0.490 4 D N 3.509 123.917 120.400 0.013 0.000 2.775 4 D HA -0.172 4.468 4.640 -0.000 0.000 0.235 4 D C 0.694 176.969 176.300 -0.041 0.000 1.120 4 D CA 1.054 55.045 54.000 -0.014 0.000 0.708 4 D CB -0.876 39.910 40.800 -0.023 0.000 1.084 4 D HN 0.881 nan 8.370 nan 0.000 0.434 5 N N 0.010 118.699 118.700 -0.019 0.000 2.251 5 N HA 0.118 4.858 4.740 -0.000 0.000 0.217 5 N C 0.076 175.576 175.510 -0.016 0.000 1.124 5 N CA -0.056 52.977 53.050 -0.029 0.000 0.843 5 N CB 0.039 38.556 38.487 0.050 0.000 1.024 5 N HN 0.390 nan 8.380 nan 0.000 0.501 6 L N -0.012 121.193 121.223 -0.030 0.000 2.362 6 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 6 L C 0.116 176.908 176.870 -0.131 0.000 1.002 6 L CA -0.843 53.965 54.840 -0.053 0.000 0.818 6 L CB 2.065 44.139 42.059 0.025 0.000 1.298 6 L HN -0.098 nan 8.230 nan 0.000 0.420 7 R N 0.467 120.722 120.500 -0.409 0.000 2.867 7 R HA 0.894 5.234 4.340 -0.000 0.000 0.268 7 R C -0.776 175.012 176.300 -0.854 0.000 1.014 7 R CA -0.943 54.830 56.100 -0.544 0.000 0.946 7 R CB 2.496 32.501 30.300 -0.491 0.000 1.208 7 R HN 0.813 nan 8.270 nan 0.000 0.477 8 G N 0.761 109.269 108.800 -0.487 0.000 2.547 8 G HA2 0.309 4.269 3.960 -0.000 0.000 0.291 8 G HA3 0.309 4.269 3.960 -0.000 0.000 0.291 8 G C -1.773 173.053 174.900 -0.123 0.000 1.471 8 G CA -0.740 44.176 45.100 -0.307 0.000 0.798 8 G HN 0.108 nan 8.290 nan 0.000 0.504 9 K N 0.678 121.072 120.400 -0.011 0.000 2.130 9 K HA 0.577 4.897 4.320 -0.000 0.000 0.268 9 K C 0.600 177.153 176.600 -0.078 0.000 0.983 9 K CA -0.594 55.679 56.287 -0.023 0.000 0.893 9 K CB 1.711 34.229 32.500 0.030 0.000 1.066 9 K HN 0.580 nan 8.250 nan 0.000 0.450 10 S N 0.759 116.415 115.700 -0.073 0.000 2.573 10 S HA 0.150 4.619 4.470 -0.000 0.000 0.297 10 S C 1.333 175.912 174.600 -0.035 0.000 1.280 10 S CA 1.611 59.773 58.200 -0.063 0.000 1.061 10 S CB -0.342 62.840 63.200 -0.031 0.000 0.812 10 S HN 0.825 nan 8.310 nan 0.000 0.500 11 G N 4.116 112.900 108.800 -0.027 0.000 2.417 11 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.233 11 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.233 11 G C 0.663 175.572 174.900 0.015 0.000 1.103 11 G CA 0.618 45.720 45.100 0.002 0.000 0.647 11 G HN 0.735 nan 8.290 nan 0.000 0.512 12 Q N 0.862 120.674 119.800 0.020 0.000 2.319 12 Q HA 0.459 4.799 4.340 -0.000 0.000 0.202 12 Q C 1.119 177.211 176.000 0.153 0.000 0.896 12 Q CA 0.470 56.341 55.803 0.113 0.000 0.942 12 Q CB 1.008 29.831 28.738 0.142 0.000 1.083 12 Q HN 1.760 nan 8.270 nan 0.000 0.510 13 G N 0.652 109.445 108.800 -0.011 0.000 2.612 13 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 13 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 13 G C -1.468 173.325 174.900 -0.178 0.000 1.274 13 G CA -1.031 44.032 45.100 -0.061 0.000 0.849 13 G HN 0.155 nan 8.290 nan 0.000 0.595 14 Y N 0.383 120.638 120.300 -0.075 0.000 2.341 14 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 14 Y C 0.667 176.507 175.900 -0.100 0.000 1.014 14 Y CA -0.288 57.741 58.100 -0.118 0.000 1.111 14 Y CB 1.593 39.988 38.460 -0.108 0.000 1.194 14 Y HN 0.773 nan 8.280 nan 0.000 0.462 15 Y N 0.509 120.848 120.300 0.065 0.000 2.562 15 Y HA 0.826 5.376 4.550 -0.000 0.000 0.343 15 Y C -1.535 174.395 175.900 0.050 0.000 1.025 15 Y CA -1.894 56.219 58.100 0.022 0.000 1.082 15 Y CB 0.998 39.504 38.460 0.077 0.000 1.264 15 Y HN 0.376 nan 8.280 nan 0.000 0.478 16 V N 2.053 122.112 119.914 0.241 0.000 2.604 16 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 16 V C -0.646 175.569 176.094 0.201 0.000 1.043 16 V CA -0.826 61.572 62.300 0.164 0.000 0.888 16 V CB 1.628 33.482 31.823 0.051 0.000 0.995 16 V HN 0.980 nan 8.190 nan 0.000 0.429 17 E N 5.860 126.188 120.200 0.213 0.000 2.324 17 E HA 0.377 4.727 4.350 -0.000 0.000 0.271 17 E C -0.893 175.769 176.600 0.103 0.000 1.028 17 E CA -0.035 56.474 56.400 0.181 0.000 0.890 17 E CB 0.637 30.471 29.700 0.222 0.000 1.004 17 E HN 0.655 nan 8.360 nan 0.000 0.431 18 M N 2.659 122.294 119.600 0.059 0.000 2.446 18 M HA 0.236 4.716 4.480 -0.000 0.000 0.294 18 M C -0.408 175.900 176.300 0.013 0.000 1.158 18 M CA -0.944 54.359 55.300 0.004 0.000 0.899 18 M CB 2.302 34.862 32.600 -0.066 0.000 1.687 18 M HN 0.431 nan 8.290 nan 0.000 0.455 19 T N 0.166 114.722 114.554 0.003 0.000 2.875 19 T HA 0.757 5.107 4.350 -0.000 0.000 0.284 19 T C -0.328 174.374 174.700 0.003 0.000 0.995 19 T CA -0.764 61.339 62.100 0.006 0.000 1.060 19 T CB 1.248 70.122 68.868 0.009 0.000 0.967 19 T HN 0.666 nan 8.240 nan 0.000 0.476 20 V N -0.716 119.190 119.914 -0.014 0.000 2.623 20 V HA 0.928 5.047 4.120 -0.000 0.000 0.304 20 V C 0.329 176.444 176.094 0.035 0.000 1.054 20 V CA 0.216 62.492 62.300 -0.041 0.000 0.882 20 V CB 0.606 32.278 31.823 -0.252 0.000 1.002 20 V HN 1.829 nan 8.190 nan 0.000 0.424 21 G N 3.333 112.191 108.800 0.096 0.000 2.447 21 G HA2 0.272 4.232 3.960 -0.000 0.000 0.220 21 G HA3 0.272 4.232 3.960 -0.000 0.000 0.220 21 G C -0.431 174.537 174.900 0.113 0.000 1.261 21 G CA -0.303 44.898 45.100 0.168 0.000 1.000 21 G HN 1.774 nan 8.290 nan 0.000 0.515 22 S N 2.136 117.902 115.700 0.110 0.000 2.680 22 S HA 0.622 5.092 4.470 -0.000 0.000 0.262 22 S C -2.780 171.855 174.600 0.058 0.000 1.138 22 S CA -0.469 57.775 58.200 0.073 0.000 1.072 22 S CB 2.702 65.945 63.200 0.071 0.000 1.097 22 S HN 0.762 nan 8.310 nan 0.000 0.468 23 P HA 0.287 nan 4.420 nan 0.000 0.271 23 P C -2.864 174.462 177.300 0.044 0.000 1.216 23 P CA -1.428 61.693 63.100 0.035 0.000 0.771 23 P CB -0.592 31.121 31.700 0.021 0.000 0.864 24 P HA 0.076 nan 4.420 nan 0.000 0.264 24 P C -0.338 176.983 177.300 0.035 0.000 1.193 24 P CA 0.513 63.640 63.100 0.044 0.000 0.763 24 P CB 0.277 31.995 31.700 0.031 0.000 0.810 25 Q N 1.171 120.997 119.800 0.044 0.000 2.241 25 Q HA 0.339 4.679 4.340 -0.000 0.000 0.254 25 Q C -0.113 175.897 176.000 0.018 0.000 0.917 25 Q CA -0.507 55.314 55.803 0.030 0.000 0.919 25 Q CB 0.872 29.640 28.738 0.050 0.000 1.237 25 Q HN 0.355 nan 8.270 nan 0.000 0.434 26 T N 3.403 117.965 114.554 0.014 0.000 2.832 26 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 26 T C -0.268 174.443 174.700 0.019 0.000 0.968 26 T CA -0.170 61.943 62.100 0.021 0.000 1.107 26 T CB 0.154 69.039 68.868 0.028 0.000 0.916 26 T HN 0.313 nan 8.240 nan 0.000 0.517 27 L N 3.177 124.416 121.223 0.027 0.000 2.466 27 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 27 L C -0.375 176.525 176.870 0.050 0.000 0.973 27 L CA -1.071 53.786 54.840 0.027 0.000 0.826 27 L CB 2.259 44.330 42.059 0.019 0.000 1.372 27 L HN 0.524 nan 8.230 nan 0.000 0.409 28 N N 2.266 120.983 118.700 0.028 0.000 2.422 28 N HA 0.555 5.295 4.740 -0.000 0.000 0.266 28 N C -1.118 174.457 175.510 0.108 0.000 1.007 28 N CA -0.542 52.529 53.050 0.035 0.000 0.941 28 N CB 1.308 39.639 38.487 -0.260 0.000 1.115 28 N HN 0.256 nan 8.380 nan 0.000 0.492 29 I N 2.516 123.182 120.570 0.160 0.000 2.441 29 I HA 0.274 4.444 4.170 -0.000 0.000 0.295 29 I C -0.103 176.055 176.117 0.069 0.000 0.994 29 I CA -0.901 60.484 61.300 0.142 0.000 1.144 29 I CB 1.453 39.528 38.000 0.124 0.000 1.314 29 I HN 0.396 nan 8.210 nan 0.000 0.445 30 L N 6.765 127.918 121.223 -0.116 0.000 2.410 30 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 30 L C -0.199 176.549 176.870 -0.205 0.000 1.152 30 L CA 0.173 54.802 54.840 -0.352 0.000 0.855 30 L CB 0.894 42.384 42.059 -0.949 0.000 1.129 30 L HN 0.314 nan 8.230 nan 0.000 0.463 31 V N 5.329 125.154 119.914 -0.149 0.000 2.368 31 V HA 0.304 4.423 4.120 -0.000 0.000 0.266 31 V C -0.260 175.746 176.094 -0.147 0.000 1.045 31 V CA -0.345 61.866 62.300 -0.148 0.000 0.899 31 V CB 0.869 32.617 31.823 -0.123 0.000 1.006 31 V HN 0.710 nan 8.190 nan 0.000 0.470 32 D N 3.471 123.781 120.400 -0.150 0.000 2.575 32 D HA 0.196 4.836 4.640 -0.000 0.000 0.250 32 D C 0.777 177.038 176.300 -0.065 0.000 1.279 32 D CA -0.208 53.738 54.000 -0.090 0.000 0.925 32 D CB 2.391 43.153 40.800 -0.064 0.000 1.261 32 D HN 0.587 nan 8.370 nan 0.000 0.567 33 T N -0.082 114.449 114.554 -0.037 0.000 3.122 33 T HA 0.230 4.579 4.350 -0.000 0.000 0.250 33 T C 1.348 176.208 174.700 0.266 0.000 1.067 33 T CA 0.260 62.402 62.100 0.071 0.000 0.966 33 T CB 0.304 69.077 68.868 -0.159 0.000 1.002 33 T HN 0.282 nan 8.240 nan 0.000 0.542 34 G N 0.538 109.450 108.800 0.188 0.000 3.088 34 G HA2 0.382 4.342 3.960 -0.000 0.000 0.217 34 G HA3 0.382 4.342 3.960 -0.000 0.000 0.217 34 G C 0.270 175.292 174.900 0.203 0.000 1.159 34 G CA 0.165 45.425 45.100 0.268 0.000 0.760 34 G HN 0.673 nan 8.290 nan 0.000 0.550 35 S N -1.263 114.502 115.700 0.107 0.000 2.618 35 S HA 0.633 5.103 4.470 -0.000 0.000 0.277 35 S C -0.094 174.533 174.600 0.045 0.000 1.138 35 S CA -0.171 58.071 58.200 0.071 0.000 0.844 35 S CB 1.926 65.193 63.200 0.111 0.000 1.127 35 S HN -0.052 nan 8.310 nan 0.000 0.474 36 S N 1.543 117.275 115.700 0.054 0.000 3.009 36 S HA 0.368 4.838 4.470 -0.000 0.000 0.254 36 S C -0.636 174.037 174.600 0.121 0.000 1.004 36 S CA -0.523 57.715 58.200 0.063 0.000 1.119 36 S CB -0.075 63.140 63.200 0.026 0.000 1.075 36 S HN 0.665 nan 8.310 nan 0.000 0.618 37 N N 1.438 120.235 118.700 0.162 0.000 2.456 37 N HA 0.519 5.259 4.740 -0.000 0.000 0.296 37 N C -1.256 174.395 175.510 0.236 0.000 1.102 37 N CA -0.446 52.734 53.050 0.217 0.000 0.924 37 N CB 0.824 39.495 38.487 0.308 0.000 1.186 37 N HN 0.320 nan 8.380 nan 0.000 0.492 38 F N 1.141 121.127 119.950 0.060 0.000 2.411 38 F HA 0.693 5.220 4.527 -0.000 0.000 0.352 38 F C -0.643 175.130 175.800 -0.045 0.000 1.123 38 F CA -0.673 57.312 58.000 -0.024 0.000 1.044 38 F CB 0.640 39.622 39.000 -0.030 0.000 1.135 38 F HN 0.478 nan 8.300 nan 0.000 0.461 39 A N 6.448 128.975 122.820 -0.489 0.000 2.465 39 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 39 A C -1.623 175.656 177.584 -0.508 0.000 1.041 39 A CA -0.464 51.221 52.037 -0.585 0.000 0.718 39 A CB 1.165 19.653 19.000 -0.852 0.000 1.266 39 A HN 1.099 nan 8.150 nan 0.000 0.403 40 V N 0.164 119.837 119.914 -0.401 0.000 2.914 40 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 40 V C 0.453 176.581 176.094 0.058 0.000 1.084 40 V CA -0.206 62.002 62.300 -0.153 0.000 0.963 40 V CB 1.626 33.291 31.823 -0.264 0.000 1.025 40 V HN 1.733 nan 8.190 nan 0.000 0.432 41 G N 1.734 110.625 108.800 0.151 0.000 2.307 41 G HA2 0.477 4.436 3.960 -0.000 0.000 0.271 41 G HA3 0.477 4.436 3.960 -0.000 0.000 0.271 41 G C 0.629 175.633 174.900 0.174 0.000 1.191 41 G CA 0.210 45.368 45.100 0.097 0.000 1.024 41 G HN 1.758 nan 8.290 nan 0.000 0.441 42 A N 2.007 124.938 122.820 0.186 0.000 2.348 42 A HA 0.763 5.083 4.320 -0.000 0.000 0.224 42 A C 1.165 178.857 177.584 0.180 0.000 1.227 42 A CA 0.873 53.032 52.037 0.202 0.000 0.885 42 A CB 0.228 19.312 19.000 0.140 0.000 0.933 42 A HN 1.529 nan 8.150 nan 0.000 0.506 43 A N -0.224 122.619 122.820 0.039 0.000 2.587 43 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 43 A C -3.200 174.030 177.584 -0.590 0.000 1.087 43 A CA -1.634 50.258 52.037 -0.241 0.000 0.692 43 A CB 0.490 19.430 19.000 -0.100 0.000 1.291 43 A HN 0.013 nan 8.150 nan 0.000 0.407 44 P HA 0.254 nan 4.420 nan 0.000 0.267 44 P C -0.797 176.346 177.300 -0.262 0.000 1.200 44 P CA 0.614 63.325 63.100 -0.648 0.000 0.772 44 P CB 0.203 31.612 31.700 -0.484 0.000 0.855 45 H N 2.076 120.953 119.070 -0.322 0.000 3.123 45 H HA 0.144 4.700 4.556 -0.000 0.000 0.346 45 H C -2.140 173.025 175.328 -0.272 0.000 1.138 45 H CA -1.522 54.374 56.048 -0.254 0.000 1.273 45 H CB 1.861 31.498 29.762 -0.208 0.000 1.926 45 H HN 0.146 nan 8.280 nan 0.000 0.524 46 P HA -0.169 nan 4.420 nan 0.000 0.219 46 P C 0.973 178.187 177.300 -0.144 0.000 1.153 46 P CA 1.740 64.572 63.100 -0.447 0.000 0.865 46 P CB -0.056 31.148 31.700 -0.826 0.000 0.788 47 F N -2.688 117.285 119.950 0.037 0.000 2.749 47 F HA 0.162 4.688 4.527 -0.000 0.000 0.300 47 F C 1.101 176.685 175.800 -0.359 0.000 1.103 47 F CA -0.728 57.203 58.000 -0.115 0.000 1.342 47 F CB 0.047 39.011 39.000 -0.060 0.000 1.098 47 F HN -0.231 nan 8.300 nan 0.000 0.586 48 L N 1.549 122.682 121.223 -0.149 0.000 2.361 48 L HA 0.077 4.417 4.340 -0.000 0.000 0.278 48 L C 1.338 178.082 176.870 -0.209 0.000 1.113 48 L CA -0.298 54.353 54.840 -0.315 0.000 0.849 48 L CB 0.523 42.390 42.059 -0.321 0.000 1.155 48 L HN 0.173 nan 8.230 nan 0.000 0.452 49 H N 3.760 122.790 119.070 -0.067 0.000 2.436 49 H HA 0.060 4.616 4.556 -0.000 0.000 0.294 49 H C 0.613 175.945 175.328 0.007 0.000 1.048 49 H CA 0.681 56.712 56.048 -0.029 0.000 1.353 49 H CB 0.209 29.942 29.762 -0.049 0.000 1.414 49 H HN 0.580 nan 8.280 nan 0.000 0.536 50 R N -0.873 119.694 120.500 0.112 0.000 2.810 50 R HA 0.435 4.774 4.340 -0.000 0.000 0.266 50 R C -1.468 174.941 176.300 0.181 0.000 1.061 50 R CA -0.937 55.240 56.100 0.128 0.000 0.943 50 R CB 1.974 32.301 30.300 0.044 0.000 1.237 50 R HN 0.108 nan 8.270 nan 0.000 0.459 51 Y N -2.802 117.473 120.300 -0.042 0.000 2.689 51 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 51 Y C -1.834 174.098 175.900 0.053 0.000 1.208 51 Y CA -1.629 56.450 58.100 -0.036 0.000 1.055 51 Y CB 0.879 39.292 38.460 -0.077 0.000 1.304 51 Y HN 0.559 nan 8.280 nan 0.000 0.455 52 Y N 3.328 123.602 120.300 -0.044 0.000 2.486 52 Y HA 0.306 4.856 4.550 -0.000 0.000 0.348 52 Y C -0.373 175.426 175.900 -0.167 0.000 1.000 52 Y CA -0.895 57.137 58.100 -0.115 0.000 1.253 52 Y CB 0.712 39.152 38.460 -0.034 0.000 1.140 52 Y HN 0.645 nan 8.280 nan 0.000 0.526 53 Q N 7.704 127.269 119.800 -0.392 0.000 2.566 53 Q HA 0.136 4.476 4.340 -0.000 0.000 0.221 53 Q C 1.150 176.788 176.000 -0.604 0.000 1.195 53 Q CA -0.516 55.010 55.803 -0.462 0.000 0.967 53 Q CB 0.564 29.075 28.738 -0.379 0.000 1.337 53 Q HN 0.748 nan 8.270 nan 0.000 0.553 54 R N 1.804 121.724 120.500 -0.966 0.000 2.152 54 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 54 R C 1.509 177.372 176.300 -0.728 0.000 1.117 54 R CA 1.164 56.544 56.100 -1.200 0.000 0.981 54 R CB -0.249 29.000 30.300 -1.752 0.000 0.870 54 R HN 0.527 nan 8.270 nan 0.000 0.451 55 Q N 1.488 121.008 119.800 -0.468 0.000 2.170 55 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 55 Q C 1.677 177.585 176.000 -0.153 0.000 0.976 55 Q CA 1.252 56.906 55.803 -0.249 0.000 0.858 55 Q CB -0.452 28.186 28.738 -0.166 0.000 0.907 55 Q HN 0.435 nan 8.270 nan 0.000 0.433 56 L N 1.573 122.700 121.223 -0.161 0.000 2.653 56 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 56 L C 0.600 177.447 176.870 -0.038 0.000 1.169 56 L CA -0.206 54.583 54.840 -0.085 0.000 0.951 56 L CB 0.473 42.479 42.059 -0.088 0.000 1.181 56 L HN 0.007 nan 8.230 nan 0.000 0.460 57 S N -1.240 114.444 115.700 -0.026 0.000 2.498 57 S HA 0.233 4.703 4.470 -0.000 0.000 0.317 57 S C 1.204 175.871 174.600 0.111 0.000 1.090 57 S CA -0.418 57.828 58.200 0.077 0.000 1.089 57 S CB 1.252 64.561 63.200 0.181 0.000 0.997 57 S HN 0.311 nan 8.310 nan 0.000 0.470 58 S N 3.165 118.921 115.700 0.093 0.000 2.406 58 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 58 S C 1.638 176.306 174.600 0.113 0.000 1.020 58 S CA 1.385 59.638 58.200 0.088 0.000 0.965 58 S CB -1.060 62.176 63.200 0.060 0.000 0.798 58 S HN 0.875 nan 8.310 nan 0.000 0.488 59 T N -1.884 112.746 114.554 0.128 0.000 3.148 59 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 59 T C 0.372 175.167 174.700 0.158 0.000 1.134 59 T CA -0.390 61.782 62.100 0.120 0.000 1.051 59 T CB -0.856 68.073 68.868 0.103 0.000 0.959 59 T HN 0.424 nan 8.240 nan 0.000 0.525 60 Y N 3.559 123.912 120.300 0.089 0.000 2.717 60 Y HA 0.222 4.771 4.550 -0.000 0.000 0.330 60 Y C 0.269 176.213 175.900 0.074 0.000 1.217 60 Y CA -0.723 57.439 58.100 0.104 0.000 1.506 60 Y CB 0.323 38.827 38.460 0.072 0.000 1.268 60 Y HN 0.078 nan 8.280 nan 0.000 0.561 61 R N 5.177 125.336 120.500 -0.568 0.000 2.480 61 R HA 0.168 4.508 4.340 -0.000 0.000 0.306 61 R C -1.492 174.360 176.300 -0.748 0.000 0.958 61 R CA -1.031 54.787 56.100 -0.470 0.000 0.861 61 R CB 1.355 31.535 30.300 -0.199 0.000 1.171 61 R HN 0.680 nan 8.270 nan 0.000 0.445 62 D N 2.852 122.965 120.400 -0.480 0.000 2.336 62 D HA 0.056 4.696 4.640 -0.000 0.000 0.249 62 D C 0.812 177.047 176.300 -0.109 0.000 1.213 62 D CA -0.067 53.793 54.000 -0.234 0.000 0.870 62 D CB 0.850 41.662 40.800 0.019 0.000 1.076 62 D HN 0.423 nan 8.370 nan 0.000 0.483 63 L N 3.656 124.832 121.223 -0.078 0.000 2.622 63 L HA 0.081 4.420 4.340 -0.000 0.000 0.233 63 L C 0.810 177.684 176.870 0.007 0.000 1.156 63 L CA 0.182 55.007 54.840 -0.025 0.000 0.866 63 L CB -0.247 41.811 42.059 -0.002 0.000 0.980 63 L HN 0.606 nan 8.230 nan 0.000 0.448 64 R N 0.057 120.568 120.500 0.019 0.000 3.516 64 R HA -0.233 4.106 4.340 -0.000 0.000 0.271 64 R C -0.017 176.304 176.300 0.035 0.000 1.098 64 R CA 0.739 56.857 56.100 0.030 0.000 0.732 64 R CB -1.656 28.657 30.300 0.022 0.000 1.152 64 R HN 0.294 nan 8.270 nan 0.000 0.455 65 K N -0.902 119.524 120.400 0.045 0.000 2.409 65 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 65 K C -0.148 176.489 176.600 0.062 0.000 1.036 65 K CA -0.179 56.137 56.287 0.048 0.000 0.871 65 K CB 2.013 34.541 32.500 0.047 0.000 1.374 65 K HN 0.131 nan 8.250 nan 0.000 0.459 66 G N -0.102 108.735 108.800 0.063 0.000 2.473 66 G HA2 0.660 4.619 3.960 -0.000 0.000 0.321 66 G HA3 0.660 4.619 3.960 -0.000 0.000 0.321 66 G C -1.713 173.237 174.900 0.083 0.000 1.200 66 G CA -0.545 44.599 45.100 0.074 0.000 0.963 66 G HN 0.400 nan 8.290 nan 0.000 0.483 67 V N 1.238 121.199 119.914 0.078 0.000 2.852 67 V HA 0.707 4.826 4.120 -0.000 0.000 0.300 67 V C -1.991 174.037 176.094 -0.110 0.000 1.205 67 V CA -0.858 61.441 62.300 -0.000 0.000 0.940 67 V CB 1.518 33.340 31.823 -0.001 0.000 1.047 67 V HN 1.195 nan 8.190 nan 0.000 0.429 68 Y N 4.789 124.881 120.300 -0.347 0.000 2.524 68 Y HA 0.924 5.474 4.550 -0.000 0.000 0.347 68 Y C -1.183 174.393 175.900 -0.540 0.000 1.005 68 Y CA -1.219 56.610 58.100 -0.452 0.000 1.025 68 Y CB 1.992 40.304 38.460 -0.247 0.000 1.275 68 Y HN 0.893 nan 8.280 nan 0.000 0.460 69 V N 4.414 123.881 119.914 -0.744 0.000 2.971 69 V HA 0.582 4.702 4.120 -0.000 0.000 0.281 69 V C -2.907 172.949 176.094 -0.395 0.000 1.470 69 V CA -1.618 60.300 62.300 -0.637 0.000 0.966 69 V CB 2.578 33.977 31.823 -0.705 0.000 1.156 69 V HN 0.860 nan 8.190 nan 0.000 0.441 76 W N 2.367 123.551 121.300 -0.194 0.000 3.213 76 W HA 0.670 5.330 4.660 -0.000 0.000 0.318 76 W C -1.735 174.705 176.519 -0.132 0.000 1.248 76 W CA -0.564 56.618 57.345 -0.271 0.000 1.187 76 W CB 1.180 30.263 29.460 -0.629 0.000 1.403 76 W HN 0.732 nan 8.180 nan 0.000 0.556 77 E N 0.919 121.196 120.200 0.128 0.000 2.356 77 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 77 E C -0.759 175.983 176.600 0.238 0.000 0.904 77 E CA -0.566 55.867 56.400 0.055 0.000 0.757 77 E CB 2.631 32.343 29.700 0.020 0.000 1.232 77 E HN 0.879 nan 8.360 nan 0.000 0.442 78 G N 1.818 110.751 108.800 0.221 0.000 2.488 78 G HA2 0.306 4.266 3.960 -0.000 0.000 0.301 78 G HA3 0.306 4.266 3.960 -0.000 0.000 0.301 78 G C -1.572 173.437 174.900 0.181 0.000 1.339 78 G CA -0.775 44.459 45.100 0.224 0.000 0.803 78 G HN 0.428 nan 8.290 nan 0.000 0.482 79 E N 0.095 120.396 120.200 0.168 0.000 2.197 79 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 79 E C 0.268 176.967 176.600 0.165 0.000 0.995 79 E CA -0.387 56.102 56.400 0.148 0.000 0.808 79 E CB 1.870 31.655 29.700 0.142 0.000 1.093 79 E HN 0.386 nan 8.360 nan 0.000 0.394 80 L N 1.880 123.182 121.223 0.132 0.000 2.476 80 L HA 0.535 4.874 4.340 -0.000 0.000 0.264 80 L C 0.889 177.809 176.870 0.083 0.000 1.224 80 L CA 0.206 55.115 54.840 0.116 0.000 0.821 80 L CB 0.495 42.608 42.059 0.090 0.000 1.101 80 L HN 0.673 nan 8.230 nan 0.000 0.488 81 G N -0.469 108.368 108.800 0.062 0.000 2.619 81 G HA2 0.626 4.585 3.960 -0.000 0.000 0.305 81 G HA3 0.626 4.585 3.960 -0.000 0.000 0.305 81 G C -1.420 173.477 174.900 -0.005 0.000 1.330 81 G CA -0.122 44.953 45.100 -0.041 0.000 0.789 81 G HN 0.592 nan 8.290 nan 0.000 0.487 82 T N -1.752 112.765 114.554 -0.062 0.000 2.933 82 T HA 0.728 5.078 4.350 -0.000 0.000 0.305 82 T C -1.653 173.068 174.700 0.035 0.000 1.092 82 T CA -0.696 61.417 62.100 0.023 0.000 1.008 82 T CB 2.888 71.766 68.868 0.017 0.000 1.102 82 T HN 0.633 nan 8.240 nan 0.000 0.469 83 D N 0.535 121.003 120.400 0.114 0.000 2.665 83 D HA 0.407 5.047 4.640 -0.000 0.000 0.287 83 D C -0.857 175.523 176.300 0.133 0.000 1.266 83 D CA -0.747 53.341 54.000 0.147 0.000 0.830 83 D CB 1.903 42.854 40.800 0.252 0.000 1.356 83 D HN 0.652 nan 8.370 nan 0.000 0.437 84 L N 0.811 122.107 121.223 0.121 0.000 2.380 84 L HA 0.469 4.808 4.340 -0.000 0.000 0.273 84 L C -0.222 176.711 176.870 0.105 0.000 1.138 84 L CA -0.405 54.495 54.840 0.100 0.000 0.832 84 L CB 1.070 43.176 42.059 0.079 0.000 1.124 84 L HN 0.060 nan 8.230 nan 0.000 0.454 85 V N 2.273 122.256 119.914 0.114 0.000 2.623 85 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 85 V C -0.312 175.843 176.094 0.102 0.000 1.054 85 V CA -0.408 61.960 62.300 0.113 0.000 0.882 85 V CB 2.048 33.978 31.823 0.178 0.000 1.002 85 V HN 0.870 nan 8.190 nan 0.000 0.424 86 S N 5.706 121.439 115.700 0.055 0.000 2.569 86 S HA 0.785 5.255 4.470 -0.000 0.000 0.280 86 S C -1.072 173.539 174.600 0.018 0.000 1.111 86 S CA -0.729 57.498 58.200 0.046 0.000 0.887 86 S CB 1.940 65.155 63.200 0.025 0.000 1.095 86 S HN 0.535 nan 8.310 nan 0.000 0.476 87 I N 3.028 123.614 120.570 0.027 0.000 2.359 87 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 87 I C -1.958 174.147 176.117 -0.020 0.000 1.018 87 I CA -2.491 58.817 61.300 0.013 0.000 1.173 87 I CB 1.694 39.720 38.000 0.043 0.000 1.326 87 I HN 0.468 nan 8.210 nan 0.000 0.462 88 P HA -0.178 nan 4.420 nan 0.000 0.217 88 P C 0.477 177.501 177.300 -0.461 0.000 1.148 88 P CA 1.594 64.529 63.100 -0.276 0.000 0.834 88 P CB 0.019 31.505 31.700 -0.355 0.000 0.783 89 H N -1.743 117.357 119.070 0.049 0.000 2.500 89 H HA 0.497 5.053 4.556 -0.000 0.000 0.243 89 H C 0.918 176.285 175.328 0.065 0.000 1.318 89 H CA -0.090 55.992 56.048 0.056 0.000 1.077 89 H CB 0.313 30.107 29.762 0.054 0.000 1.748 89 H HN 0.086 nan 8.280 nan 0.000 0.556 90 G N 1.172 110.037 108.800 0.109 0.000 3.264 90 G HA2 0.393 4.352 3.960 -0.000 0.000 0.168 90 G HA3 0.393 4.352 3.960 -0.000 0.000 0.168 90 G C -2.604 172.361 174.900 0.108 0.000 1.145 90 G CA -1.239 43.929 45.100 0.113 0.000 0.855 90 G HN -0.009 nan 8.290 nan 0.000 0.629 91 P HA 0.223 nan 4.420 nan 0.000 0.285 91 P C -0.530 176.802 177.300 0.053 0.000 1.259 91 P CA -0.555 62.598 63.100 0.088 0.000 0.794 91 P CB 0.968 32.721 31.700 0.089 0.000 0.940 92 N N 2.232 120.956 118.700 0.039 0.000 3.167 92 N HA 0.119 4.858 4.740 -0.000 0.000 0.318 92 N C -0.371 175.148 175.510 0.015 0.000 1.268 92 N CA -0.165 52.896 53.050 0.019 0.000 1.197 92 N CB -0.145 38.349 38.487 0.011 0.000 1.464 92 N HN 0.220 nan 8.380 nan 0.000 0.555 93 V N -1.473 118.452 119.914 0.018 0.000 2.680 93 V HA 0.598 4.717 4.120 -0.000 0.000 0.309 93 V C -0.070 176.031 176.094 0.012 0.000 1.052 93 V CA -0.540 61.765 62.300 0.009 0.000 0.908 93 V CB 1.772 33.594 31.823 -0.002 0.000 1.001 93 V HN -0.053 nan 8.190 nan 0.000 0.431 94 T N 4.395 118.954 114.554 0.009 0.000 2.807 94 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 94 T C -0.363 174.342 174.700 0.009 0.000 0.993 94 T CA -0.259 61.853 62.100 0.021 0.000 0.970 94 T CB 1.356 70.239 68.868 0.025 0.000 0.950 94 T HN 1.532 nan 8.240 nan 0.000 0.441 95 V N 1.605 121.531 119.914 0.019 0.000 2.876 95 V HA 0.718 4.837 4.120 -0.000 0.000 0.312 95 V C -0.495 175.622 176.094 0.039 0.000 1.085 95 V CA -1.510 60.784 62.300 -0.009 0.000 0.945 95 V CB 1.946 33.707 31.823 -0.104 0.000 1.017 95 V HN 0.823 nan 8.190 nan 0.000 0.428 96 R N 2.523 123.038 120.500 0.024 0.000 2.216 96 R HA 0.776 5.116 4.340 -0.000 0.000 0.332 96 R C -0.173 176.163 176.300 0.059 0.000 1.056 96 R CA 0.518 56.650 56.100 0.054 0.000 0.901 96 R CB 0.703 31.025 30.300 0.036 0.000 1.039 96 R HN 1.259 nan 8.270 nan 0.000 0.456 97 A N 3.976 126.877 122.820 0.135 0.000 2.485 97 A HA 0.473 4.793 4.320 -0.000 0.000 0.292 97 A C -1.194 176.523 177.584 0.222 0.000 1.147 97 A CA -1.104 51.041 52.037 0.179 0.000 0.750 97 A CB 1.303 20.495 19.000 0.320 0.000 1.331 97 A HN 0.749 nan 8.150 nan 0.000 0.419 98 N N 0.384 119.218 118.700 0.223 0.000 2.520 98 N HA 0.496 5.236 4.740 -0.000 0.000 0.273 98 N C -0.962 174.706 175.510 0.262 0.000 1.155 98 N CA 0.361 53.529 53.050 0.196 0.000 0.967 98 N CB 0.743 39.322 38.487 0.153 0.000 1.092 98 N HN 0.509 nan 8.380 nan 0.000 0.457 99 I N 0.772 121.441 120.570 0.165 0.000 2.512 99 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 99 I C -0.293 175.856 176.117 0.053 0.000 1.069 99 I CA -1.078 60.253 61.300 0.051 0.000 1.056 99 I CB 1.876 39.883 38.000 0.012 0.000 1.229 99 I HN 0.381 nan 8.210 nan 0.000 0.429 100 A N 4.837 127.658 122.820 0.002 0.000 2.320 100 A HA 0.748 5.068 4.320 -0.000 0.000 0.287 100 A C 0.258 177.869 177.584 0.044 0.000 1.181 100 A CA -0.364 51.730 52.037 0.095 0.000 0.831 100 A CB 0.609 19.736 19.000 0.213 0.000 1.102 100 A HN 0.822 nan 8.150 nan 0.000 0.513 101 A N 3.878 126.794 122.820 0.160 0.000 2.478 101 A HA 0.529 4.849 4.320 -0.000 0.000 0.327 101 A C 0.046 177.725 177.584 0.159 0.000 1.431 101 A CA -0.392 51.755 52.037 0.182 0.000 1.014 101 A CB -0.502 18.639 19.000 0.235 0.000 1.143 101 A HN 0.765 nan 8.150 nan 0.000 0.532 102 I N 3.534 124.171 120.570 0.110 0.000 2.576 102 I HA -0.020 4.149 4.170 -0.000 0.000 0.288 102 I C 1.546 177.762 176.117 0.164 0.000 1.126 102 I CA 0.446 61.831 61.300 0.142 0.000 1.362 102 I CB 0.597 38.640 38.000 0.072 0.000 1.419 102 I HN 0.822 nan 8.210 nan 0.000 0.533 103 T N 1.331 115.977 114.554 0.154 0.000 3.023 103 T HA 0.226 4.575 4.350 -0.000 0.000 0.249 103 T C 0.513 175.285 174.700 0.118 0.000 1.050 103 T CA -0.092 62.075 62.100 0.113 0.000 1.088 103 T CB 0.178 69.098 68.868 0.086 0.000 0.946 103 T HN 0.506 nan 8.240 nan 0.000 0.480 104 E N 1.492 121.775 120.200 0.138 0.000 2.272 104 E HA 0.625 4.974 4.350 -0.000 0.000 0.269 104 E C -1.212 175.467 176.600 0.132 0.000 0.877 104 E CA -0.837 55.637 56.400 0.122 0.000 0.755 104 E CB 2.232 31.985 29.700 0.087 0.000 1.192 104 E HN 0.411 nan 8.360 nan 0.000 0.422 105 S N 1.707 117.483 115.700 0.127 0.000 2.552 105 S HA 0.479 4.948 4.470 -0.000 0.000 0.272 105 S C -1.684 172.990 174.600 0.124 0.000 1.150 105 S CA -1.071 57.177 58.200 0.079 0.000 0.849 105 S CB 2.156 65.313 63.200 -0.072 0.000 1.113 105 S HN 0.427 nan 8.310 nan 0.000 0.458 106 D N 0.780 121.250 120.400 0.118 0.000 2.696 106 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 106 D C -0.969 175.437 176.300 0.177 0.000 1.188 106 D CA -0.343 53.740 54.000 0.139 0.000 0.876 106 D CB 1.237 42.098 40.800 0.101 0.000 1.334 106 D HN 0.719 nan 8.370 nan 0.000 0.540 107 K N 2.656 123.173 120.400 0.194 0.000 3.777 107 K HA -0.243 4.077 4.320 -0.000 0.000 0.276 107 K C -0.189 176.549 176.600 0.229 0.000 0.877 107 K CA 0.477 56.885 56.287 0.201 0.000 0.724 107 K CB -0.896 31.698 32.500 0.156 0.000 1.589 107 K HN 0.461 nan 8.250 nan 0.000 0.444 108 F N -0.169 119.783 119.950 0.004 0.000 2.102 108 F HA 0.288 4.815 4.527 -0.000 0.000 0.254 108 F C 0.181 175.910 175.800 -0.118 0.000 0.975 108 F CA -0.317 57.627 58.000 -0.094 0.000 1.176 108 F CB 0.488 39.312 39.000 -0.294 0.000 1.358 108 F HN -0.009 nan 8.300 nan 0.000 0.728 109 F N 2.961 122.913 119.950 0.003 0.000 2.529 109 F HA 0.313 4.839 4.527 -0.000 0.000 0.365 109 F C -0.042 175.667 175.800 -0.153 0.000 1.102 109 F CA -0.009 57.781 58.000 -0.350 0.000 1.271 109 F CB 0.380 39.136 39.000 -0.407 0.000 1.120 109 F HN -0.209 nan 8.300 nan 0.000 0.579 110 I N 2.977 123.416 120.570 -0.217 0.000 2.474 110 I HA 0.145 4.314 4.170 -0.000 0.000 0.294 110 I C -0.060 175.809 176.117 -0.413 0.000 1.005 110 I CA -0.989 60.174 61.300 -0.228 0.000 1.113 110 I CB 1.427 39.295 38.000 -0.221 0.000 1.289 110 I HN 0.520 nan 8.210 nan 0.000 0.436 111 N N 4.448 122.648 118.700 -0.834 0.000 2.440 111 N HA 0.040 4.779 4.740 -0.000 0.000 0.265 111 N C 0.798 176.067 175.510 -0.400 0.000 1.239 111 N CA 1.367 53.893 53.050 -0.873 0.000 0.909 111 N CB 0.815 38.545 38.487 -1.263 0.000 1.066 111 N HN 0.902 nan 8.380 nan 0.000 0.474 112 G N 2.258 110.913 108.800 -0.241 0.000 2.160 112 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 112 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 112 G C 0.962 175.811 174.900 -0.084 0.000 1.022 112 G CA 0.859 45.911 45.100 -0.079 0.000 0.741 112 G HN 0.811 nan 8.290 nan 0.000 0.508 113 S N -0.520 115.053 115.700 -0.212 0.000 2.388 113 S HA 0.065 4.535 4.470 -0.000 0.000 0.223 113 S C 1.364 175.890 174.600 -0.123 0.000 1.034 113 S CA 1.303 59.368 58.200 -0.224 0.000 0.963 113 S CB -0.142 62.606 63.200 -0.754 0.000 0.827 113 S HN 1.629 nan 8.310 nan 0.000 0.481 114 N N 0.434 119.003 118.700 -0.220 0.000 2.878 114 N HA -0.116 4.624 4.740 -0.000 0.000 0.247 114 N C -0.454 174.806 175.510 -0.417 0.000 1.021 114 N CA 1.328 54.278 53.050 -0.168 0.000 0.873 114 N CB -1.724 36.733 38.487 -0.051 0.000 1.128 114 N HN 0.874 nan 8.380 nan 0.000 0.571 115 W N -0.640 120.447 121.300 -0.355 0.000 2.689 115 W HA 0.703 5.363 4.660 -0.000 0.000 0.340 115 W C -0.034 176.398 176.519 -0.144 0.000 1.060 115 W CA -0.670 56.483 57.345 -0.320 0.000 1.218 115 W CB 0.746 30.079 29.460 -0.212 0.000 1.410 115 W HN -0.068 nan 8.180 nan 0.000 0.528 116 E N 1.632 121.940 120.200 0.180 0.000 2.562 116 E HA 0.347 4.696 4.350 -0.000 0.000 0.214 116 E C 0.652 177.428 176.600 0.294 0.000 0.979 116 E CA 0.108 56.519 56.400 0.018 0.000 1.002 116 E CB 1.445 31.102 29.700 -0.072 0.000 1.048 116 E HN 0.666 nan 8.360 nan 0.000 0.488 117 G N 0.000 109.117 108.800 0.528 0.000 2.619 117 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 117 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 117 G C -1.746 173.320 174.900 0.277 0.000 1.330 117 G CA -0.646 44.686 45.100 0.387 0.000 0.789 117 G HN 0.059 nan 8.290 nan 0.000 0.487 118 I N -0.695 119.939 120.570 0.108 0.000 2.752 118 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 118 I C -1.829 174.362 176.117 0.122 0.000 1.219 118 I CA -1.124 60.180 61.300 0.007 0.000 1.030 118 I CB 2.257 40.245 38.000 -0.021 0.000 1.259 118 I HN 0.496 nan 8.210 nan 0.000 0.423 119 L N 7.447 128.690 121.223 0.033 0.000 2.356 119 L HA 0.619 4.958 4.340 -0.000 0.000 0.264 119 L C 0.056 176.907 176.870 -0.032 0.000 1.029 119 L CA -0.133 54.709 54.840 0.004 0.000 0.897 119 L CB 0.767 42.708 42.059 -0.197 0.000 1.256 119 L HN 0.631 nan 8.230 nan 0.000 0.444 120 G N 4.571 113.403 108.800 0.054 0.000 2.334 120 G HA2 0.336 4.296 3.960 -0.000 0.000 0.261 120 G HA3 0.336 4.296 3.960 -0.000 0.000 0.261 120 G C 0.428 175.332 174.900 0.008 0.000 1.257 120 G CA -0.284 44.842 45.100 0.042 0.000 0.935 120 G HN 0.720 nan 8.290 nan 0.000 0.480 121 L N 1.975 123.165 121.223 -0.055 0.000 2.766 121 L HA 0.287 4.627 4.340 -0.000 0.000 0.242 121 L C 1.841 178.733 176.870 0.037 0.000 1.136 121 L CA -0.142 54.619 54.840 -0.132 0.000 0.933 121 L CB 0.058 41.804 42.059 -0.521 0.000 1.241 121 L HN 0.608 nan 8.230 nan 0.000 0.522 122 A N -0.730 122.117 122.820 0.046 0.000 2.260 122 A HA 0.391 4.710 4.320 -0.000 0.000 0.278 122 A C -0.655 176.791 177.584 -0.229 0.000 1.269 122 A CA -0.047 51.893 52.037 -0.162 0.000 0.824 122 A CB 0.038 18.980 19.000 -0.097 0.000 1.238 122 A HN 0.093 nan 8.150 nan 0.000 0.507 123 Y N -1.824 118.370 120.300 -0.177 0.000 2.334 123 Y HA 0.420 4.970 4.550 -0.000 0.000 0.325 123 Y C 1.696 177.581 175.900 -0.025 0.000 1.308 123 Y CA 0.286 58.346 58.100 -0.067 0.000 1.389 123 Y CB 0.867 39.283 38.460 -0.074 0.000 1.328 123 Y HN 0.668 nan 8.280 nan 0.000 0.532 124 A N 0.507 123.447 122.820 0.199 0.000 2.032 124 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 124 A C 1.872 179.506 177.584 0.084 0.000 1.165 124 A CA 2.026 54.133 52.037 0.116 0.000 0.645 124 A CB -0.730 18.333 19.000 0.105 0.000 0.807 124 A HN 0.938 nan 8.150 nan 0.000 0.453 125 E N -0.353 119.907 120.200 0.100 0.000 2.401 125 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 125 E C 1.092 177.732 176.600 0.067 0.000 1.023 125 E CA 1.214 57.664 56.400 0.084 0.000 0.859 125 E CB -0.196 29.574 29.700 0.117 0.000 0.780 125 E HN 0.851 nan 8.360 nan 0.000 0.523 126 I N -3.614 116.964 120.570 0.014 0.000 3.658 126 I HA 0.491 4.661 4.170 -0.000 0.000 0.328 126 I C 0.333 176.427 176.117 -0.039 0.000 1.567 126 I CA -0.782 60.485 61.300 -0.055 0.000 1.078 126 I CB 0.592 38.425 38.000 -0.278 0.000 1.267 126 I HN -0.124 nan 8.210 nan 0.000 0.495 127 A N 1.651 124.472 122.820 0.001 0.000 2.250 127 A HA 0.828 5.148 4.320 -0.000 0.000 0.283 127 A C 0.021 177.591 177.584 -0.023 0.000 1.206 127 A CA -0.461 51.587 52.037 0.019 0.000 0.840 127 A CB 0.623 19.652 19.000 0.049 0.000 1.220 127 A HN 0.419 nan 8.150 nan 0.000 0.505 128 R N -0.450 120.035 120.500 -0.025 0.000 2.564 128 R HA 0.333 4.673 4.340 -0.000 0.000 0.284 128 R C -2.438 173.832 176.300 -0.051 0.000 1.031 128 R CA -1.773 54.260 56.100 -0.113 0.000 0.904 128 R CB 1.598 31.739 30.300 -0.266 0.000 1.199 128 R HN 0.528 nan 8.270 nan 0.000 0.443 129 P HA -0.110 nan 4.420 nan 0.000 0.219 129 P C -0.302 176.977 177.300 -0.036 0.000 1.150 129 P CA 1.271 64.338 63.100 -0.055 0.000 0.814 129 P CB 0.444 32.156 31.700 0.020 0.000 0.787 130 D N -2.285 118.111 120.400 -0.007 0.000 2.725 130 D HA -0.031 4.608 4.640 -0.000 0.000 0.292 130 D C 0.060 176.373 176.300 0.022 0.000 1.288 130 D CA -0.432 53.571 54.000 0.006 0.000 0.784 130 D CB -0.337 40.472 40.800 0.015 0.000 1.308 130 D HN -0.177 nan 8.370 nan 0.000 0.429 131 D N -0.116 120.301 120.400 0.028 0.000 2.244 131 D HA -0.345 4.294 4.640 -0.000 0.000 0.197 131 D C 1.680 178.004 176.300 0.040 0.000 1.006 131 D CA 2.896 56.919 54.000 0.038 0.000 0.888 131 D CB -0.528 40.292 40.800 0.034 0.000 0.912 131 D HN 0.373 nan 8.370 nan 0.000 0.452 132 S N -0.329 115.390 115.700 0.032 0.000 2.407 132 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 132 S C 0.883 175.507 174.600 0.040 0.000 1.036 132 S CA 0.444 58.664 58.200 0.032 0.000 1.013 132 S CB -0.758 62.459 63.200 0.028 0.000 0.820 132 S HN 0.359 nan 8.310 nan 0.000 0.476 133 L N 2.698 123.949 121.223 0.047 0.000 2.369 133 L HA 0.366 4.706 4.340 -0.000 0.000 0.279 133 L C 0.161 177.073 176.870 0.070 0.000 1.108 133 L CA 0.014 54.891 54.840 0.060 0.000 0.852 133 L CB 0.311 42.411 42.059 0.068 0.000 1.169 133 L HN 0.285 nan 8.230 nan 0.000 0.452 134 E N 7.205 127.446 120.200 0.069 0.000 2.070 134 E HA 0.239 4.589 4.350 -0.000 0.000 0.282 134 E C -2.196 174.458 176.600 0.090 0.000 1.104 134 E CA -1.863 54.576 56.400 0.066 0.000 0.876 134 E CB 0.693 30.418 29.700 0.041 0.000 1.055 134 E HN 0.481 nan 8.360 nan 0.000 0.401 135 P HA -0.071 nan 4.420 nan 0.000 0.270 135 P C 0.287 177.673 177.300 0.144 0.000 1.223 135 P CA -0.111 63.075 63.100 0.144 0.000 0.785 135 P CB 0.410 32.185 31.700 0.125 0.000 0.923 136 F N 1.515 121.494 119.950 0.048 0.000 2.087 136 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 136 F C 1.958 177.742 175.800 -0.026 0.000 1.100 136 F CA 1.643 59.625 58.000 -0.029 0.000 1.226 136 F CB -0.763 38.139 39.000 -0.164 0.000 0.983 136 F HN 0.227 nan 8.300 nan 0.000 0.479 137 F N 0.891 120.736 119.950 -0.176 0.000 2.325 137 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 137 F C 1.937 177.614 175.800 -0.206 0.000 1.090 137 F CA 1.592 59.434 58.000 -0.263 0.000 1.392 137 F CB -0.587 38.342 39.000 -0.118 0.000 1.053 137 F HN -0.051 nan 8.300 nan 0.000 0.521 138 D N -0.599 119.768 120.400 -0.055 0.000 2.084 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 138 D C 2.395 178.581 176.300 -0.190 0.000 0.985 138 D CA 1.772 55.726 54.000 -0.078 0.000 0.826 138 D CB -0.303 40.507 40.800 0.017 0.000 0.978 138 D HN 0.125 nan 8.370 nan 0.000 0.456 139 S N 0.126 115.701 115.700 -0.208 0.000 2.400 139 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 139 S C 1.834 176.224 174.600 -0.350 0.000 1.025 139 S CA 0.462 58.525 58.200 -0.229 0.000 0.993 139 S CB -0.247 62.844 63.200 -0.182 0.000 0.808 139 S HN 0.193 nan 8.310 nan 0.000 0.478 140 L N 1.289 122.172 121.223 -0.567 0.000 2.109 140 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 140 L C 2.138 178.733 176.870 -0.459 0.000 1.086 140 L CA 1.105 55.587 54.840 -0.597 0.000 0.760 140 L CB -0.254 41.287 42.059 -0.864 0.000 0.910 140 L HN 0.104 nan 8.230 nan 0.000 0.437 141 V N -0.271 119.357 119.914 -0.476 0.000 2.379 141 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 141 V C 2.550 178.526 176.094 -0.196 0.000 1.044 141 V CA 1.946 64.056 62.300 -0.317 0.000 1.036 141 V CB -0.560 31.110 31.823 -0.254 0.000 0.664 141 V HN 0.474 nan 8.190 nan 0.000 0.453 142 K N -0.058 120.240 120.400 -0.170 0.000 2.026 142 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 142 K C 2.147 178.685 176.600 -0.104 0.000 1.048 142 K CA 1.861 58.081 56.287 -0.112 0.000 0.929 142 K CB -0.076 32.371 32.500 -0.088 0.000 0.713 142 K HN 0.513 nan 8.250 nan 0.000 0.439 143 Q N -0.153 119.574 119.800 -0.122 0.000 2.354 143 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 143 Q C 0.640 176.599 176.000 -0.069 0.000 0.933 143 Q CA 0.972 56.722 55.803 -0.088 0.000 0.901 143 Q CB 0.751 29.432 28.738 -0.094 0.000 1.007 143 Q HN 0.415 nan 8.270 nan 0.000 0.495 144 T N -3.794 110.705 114.554 -0.093 0.000 2.883 144 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 144 T C 0.236 174.925 174.700 -0.019 0.000 1.041 144 T CA -0.783 61.292 62.100 -0.041 0.000 1.007 144 T CB 1.259 70.087 68.868 -0.066 0.000 1.220 144 T HN 0.051 nan 8.240 nan 0.000 0.552 145 H N -0.298 118.742 119.070 -0.051 0.000 2.538 145 H HA 0.354 4.910 4.556 -0.000 0.000 0.286 145 H C -0.043 175.271 175.328 -0.022 0.000 1.035 145 H CA 0.016 56.046 56.048 -0.030 0.000 1.169 145 H CB 0.109 29.864 29.762 -0.011 0.000 1.417 145 H HN 0.252 nan 8.280 nan 0.000 0.567 146 V N 3.425 123.345 119.914 0.009 0.000 2.488 146 V HA 0.080 4.200 4.120 -0.000 0.000 0.277 146 V C -1.778 174.309 176.094 -0.011 0.000 1.046 146 V CA -1.318 60.988 62.300 0.010 0.000 0.986 146 V CB 1.127 32.923 31.823 -0.045 0.000 0.989 146 V HN 0.261 nan 8.190 nan 0.000 0.475 147 P HA -0.028 nan 4.420 nan 0.000 0.264 147 P C -0.005 177.362 177.300 0.112 0.000 1.179 147 P CA 0.060 63.204 63.100 0.072 0.000 0.763 147 P CB 0.244 32.009 31.700 0.110 0.000 0.806 148 N N 3.530 122.296 118.700 0.110 0.000 3.127 148 N HA 0.158 4.897 4.740 -0.000 0.000 0.317 148 N C -0.613 175.077 175.510 0.300 0.000 1.242 148 N CA 0.077 53.257 53.050 0.217 0.000 1.203 148 N CB -1.166 37.407 38.487 0.143 0.000 1.462 148 N HN 0.351 nan 8.380 nan 0.000 0.546 149 L N -1.510 119.947 121.223 0.390 0.000 2.866 149 L HA 0.671 5.011 4.340 -0.000 0.000 0.262 149 L C -1.654 175.346 176.870 0.215 0.000 0.986 149 L CA -1.154 53.793 54.840 0.177 0.000 0.925 149 L CB 1.015 43.086 42.059 0.020 0.000 1.484 149 L HN 0.000 nan 8.230 nan 0.000 0.414 150 F N -0.115 119.757 119.950 -0.131 0.000 2.675 150 F HA 0.970 5.496 4.527 -0.000 0.000 0.324 150 F C -0.740 174.976 175.800 -0.140 0.000 1.106 150 F CA -0.400 57.499 58.000 -0.168 0.000 0.970 150 F CB 1.613 40.408 39.000 -0.341 0.000 1.385 150 F HN 0.721 nan 8.300 nan 0.000 0.489 151 S N 0.923 116.665 115.700 0.070 0.000 2.546 151 S HA 0.761 5.231 4.470 -0.000 0.000 0.272 151 S C -1.710 172.922 174.600 0.053 0.000 1.140 151 S CA -0.774 57.359 58.200 -0.111 0.000 0.920 151 S CB 1.534 64.508 63.200 -0.377 0.000 1.083 151 S HN 0.877 nan 8.310 nan 0.000 0.476 152 L N 2.314 123.547 121.223 0.017 0.000 2.333 152 L HA 0.565 4.904 4.340 -0.000 0.000 0.280 152 L C -0.272 176.677 176.870 0.132 0.000 1.004 152 L CA -0.355 54.535 54.840 0.083 0.000 0.820 152 L CB 1.932 44.045 42.059 0.090 0.000 1.247 152 L HN 0.761 nan 8.230 nan 0.000 0.416 153 Q N 4.987 124.892 119.800 0.175 0.000 2.413 153 Q HA 0.451 4.790 4.340 -0.000 0.000 0.258 153 Q C -1.470 174.502 176.000 -0.047 0.000 1.037 153 Q CA -0.550 55.343 55.803 0.150 0.000 0.764 153 Q CB 1.283 30.119 28.738 0.163 0.000 1.217 153 Q HN 0.607 nan 8.270 nan 0.000 0.490 154 L N 3.146 124.276 121.223 -0.156 0.000 2.276 154 L HA 0.477 4.816 4.340 -0.000 0.000 0.286 154 L C -0.327 176.476 176.870 -0.111 0.000 1.061 154 L CA -0.659 53.937 54.840 -0.407 0.000 0.807 154 L CB 1.191 42.837 42.059 -0.688 0.000 1.177 154 L HN 0.629 nan 8.230 nan 0.000 0.429 155 c N 1.742 120.359 118.600 0.029 0.000 2.470 155 c HA 0.583 5.153 4.570 -0.000 0.000 0.341 155 c C 1.501 175.675 174.090 0.141 0.000 1.190 155 c CA -0.377 56.002 56.329 0.084 0.000 1.904 155 c CB 1.430 43.976 42.510 0.059 0.000 2.354 155 c HN 1.031 nan 8.230 nan 0.000 0.509 156 G N 0.755 109.596 108.800 0.068 0.000 2.524 156 G HA2 0.454 4.413 3.960 -0.000 0.000 0.210 156 G HA3 0.454 4.413 3.960 -0.000 0.000 0.210 156 G C 0.663 175.582 174.900 0.032 0.000 1.187 156 G CA 1.111 46.244 45.100 0.055 0.000 0.825 156 G HN 1.710 nan 8.290 nan 0.000 0.558 170 V N -0.298 119.560 119.914 -0.093 0.000 3.119 170 V HA 1.111 5.231 4.120 -0.000 0.000 0.311 170 V C 0.473 176.540 176.094 -0.046 0.000 1.259 170 V CA -0.132 62.130 62.300 -0.063 0.000 1.067 170 V CB 0.977 32.746 31.823 -0.089 0.000 1.123 170 V HN 1.888 nan 8.190 nan 0.000 0.463 171 G N -2.139 106.703 108.800 0.069 0.000 2.687 171 G HA2 0.916 4.876 3.960 -0.000 0.000 0.291 171 G HA3 0.916 4.876 3.960 -0.000 0.000 0.291 171 G C -0.532 174.475 174.900 0.178 0.000 1.420 171 G CA -0.165 44.985 45.100 0.083 0.000 0.796 171 G HN 1.896 nan 8.290 nan 0.000 0.485 172 G N -1.487 107.364 108.800 0.084 0.000 2.349 172 G HA2 0.582 4.541 3.960 -0.000 0.000 0.294 172 G HA3 0.582 4.541 3.960 -0.000 0.000 0.294 172 G C -1.390 173.512 174.900 0.003 0.000 1.380 172 G CA -0.061 45.050 45.100 0.019 0.000 0.811 172 G HN 1.156 nan 8.290 nan 0.000 0.519 173 S N -0.130 115.571 115.700 0.002 0.000 2.502 173 S HA 0.653 5.123 4.470 -0.000 0.000 0.304 173 S C -0.364 174.265 174.600 0.048 0.000 1.097 173 S CA -0.499 57.720 58.200 0.033 0.000 1.045 173 S CB 1.605 64.835 63.200 0.050 0.000 1.019 173 S HN 0.746 nan 8.310 nan 0.000 0.481 174 M N 4.885 124.511 119.600 0.043 0.000 2.043 174 M HA 0.458 4.938 4.480 -0.000 0.000 0.322 174 M C -1.620 174.719 176.300 0.065 0.000 0.962 174 M CA -0.728 54.598 55.300 0.045 0.000 0.927 174 M CB 0.186 32.777 32.600 -0.015 0.000 1.466 174 M HN 0.417 nan 8.290 nan 0.000 0.412 175 I N 6.812 127.428 120.570 0.077 0.000 2.308 175 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 175 I C -0.093 176.035 176.117 0.019 0.000 1.078 175 I CA -0.325 60.972 61.300 -0.004 0.000 1.292 175 I CB -0.269 37.660 38.000 -0.118 0.000 1.423 175 I HN 0.725 nan 8.210 nan 0.000 0.493 176 I N 5.502 126.112 120.570 0.067 0.000 2.379 176 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 176 I C 1.261 177.459 176.117 0.135 0.000 1.063 176 I CA 0.344 61.751 61.300 0.178 0.000 1.351 176 I CB 0.790 38.910 38.000 0.200 0.000 1.410 176 I HN 0.875 nan 8.210 nan 0.000 0.505 177 G N 3.879 112.797 108.800 0.198 0.000 2.141 177 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.242 177 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.242 177 G C 0.204 175.112 174.900 0.013 0.000 0.982 177 G CA -0.197 44.990 45.100 0.145 0.000 0.662 177 G HN 1.203 nan 8.290 nan 0.000 0.527 178 G N -1.350 107.328 108.800 -0.203 0.000 2.430 178 G HA2 0.578 4.538 3.960 -0.000 0.000 0.300 178 G HA3 0.578 4.538 3.960 -0.000 0.000 0.300 178 G C -1.417 173.266 174.900 -0.361 0.000 1.330 178 G CA -0.506 44.386 45.100 -0.347 0.000 0.813 178 G HN 0.762 nan 8.290 nan 0.000 0.487 179 I N 1.316 121.821 120.570 -0.109 0.000 2.382 179 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 179 I C -1.076 175.253 176.117 0.354 0.000 1.002 179 I CA -0.647 60.753 61.300 0.167 0.000 1.135 179 I CB 1.937 40.069 38.000 0.220 0.000 1.288 179 I HN 0.309 nan 8.210 nan 0.000 0.448 180 D N 4.751 125.377 120.400 0.378 0.000 2.280 180 D HA 0.085 4.725 4.640 -0.000 0.000 0.243 180 D C 0.765 177.256 176.300 0.319 0.000 1.129 180 D CA -0.066 54.150 54.000 0.360 0.000 0.848 180 D CB 1.093 42.024 40.800 0.219 0.000 1.107 180 D HN 0.464 nan 8.370 nan 0.000 0.471 181 H N 1.590 120.759 119.070 0.165 0.000 2.524 181 H HA -0.056 4.499 4.556 -0.000 0.000 0.282 181 H C 1.862 177.070 175.328 -0.200 0.000 1.016 181 H CA 1.499 57.536 56.048 -0.019 0.000 1.270 181 H CB 0.477 30.217 29.762 -0.037 0.000 1.394 181 H HN 0.332 nan 8.280 nan 0.000 0.568 182 S N -0.778 114.888 115.700 -0.057 0.000 2.461 182 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 182 S C 1.872 176.358 174.600 -0.191 0.000 1.005 182 S CA 0.530 58.652 58.200 -0.130 0.000 0.942 182 S CB -0.270 62.900 63.200 -0.049 0.000 0.776 182 S HN 0.383 nan 8.310 nan 0.000 0.514 183 L N 0.554 121.622 121.223 -0.258 0.000 2.599 183 L HA 0.272 4.611 4.340 -0.000 0.000 0.230 183 L C 0.544 177.273 176.870 -0.235 0.000 1.141 183 L CA -0.071 54.540 54.840 -0.382 0.000 0.877 183 L CB -0.514 41.037 42.059 -0.847 0.000 1.009 183 L HN 0.575 nan 8.230 nan 0.000 0.447 184 Y N -2.382 117.724 120.300 -0.323 0.000 2.689 184 Y HA 0.692 5.242 4.550 -0.000 0.000 0.333 184 Y C -0.520 175.298 175.900 -0.137 0.000 1.190 184 Y CA -1.630 56.385 58.100 -0.143 0.000 1.063 184 Y CB 0.938 39.395 38.460 -0.006 0.000 1.294 184 Y HN -0.124 nan 8.280 nan 0.000 0.466 185 T N -0.902 113.654 114.554 0.003 0.000 2.900 185 T HA 0.736 5.085 4.350 -0.000 0.000 0.295 185 T C 0.289 175.035 174.700 0.076 0.000 1.044 185 T CA -0.293 61.748 62.100 -0.098 0.000 0.995 185 T CB 1.061 69.912 68.868 -0.029 0.000 1.072 185 T HN 2.288 nan 8.240 nan 0.000 0.473 186 G N 1.846 110.655 108.800 0.014 0.000 2.645 186 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.246 186 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.246 186 G C -0.226 174.804 174.900 0.217 0.000 1.322 186 G CA -0.310 44.855 45.100 0.107 0.000 0.898 186 G HN 1.278 nan 8.290 nan 0.000 0.573 187 S N -0.434 115.370 115.700 0.174 0.000 2.554 187 S HA 0.591 5.061 4.470 -0.000 0.000 0.278 187 S C 0.534 175.117 174.600 -0.028 0.000 1.242 187 S CA -0.573 57.661 58.200 0.057 0.000 1.051 187 S CB 1.422 64.538 63.200 -0.139 0.000 0.986 187 S HN 0.626 nan 8.310 nan 0.000 0.502 188 L N 2.805 123.914 121.223 -0.190 0.000 2.315 188 L HA 0.254 4.594 4.340 -0.000 0.000 0.283 188 L C -0.962 175.530 176.870 -0.631 0.000 1.089 188 L CA -0.181 54.389 54.840 -0.451 0.000 0.833 188 L CB 0.232 41.925 42.059 -0.610 0.000 1.170 188 L HN 0.663 nan 8.230 nan 0.000 0.442 189 W N 3.363 124.271 121.300 -0.653 0.000 2.433 189 W HA 0.374 5.033 4.660 -0.001 0.000 0.315 189 W C -0.516 175.393 176.519 -1.018 0.000 1.087 189 W CA -0.188 56.618 57.345 -0.900 0.000 1.205 189 W CB 0.789 29.422 29.460 -1.378 0.000 1.288 189 W HN 0.252 nan 8.180 nan 0.000 0.504 190 Y N 1.925 122.048 120.300 -0.294 0.000 2.328 190 Y HA 0.392 4.941 4.550 -0.000 0.000 0.337 190 Y C 0.722 176.799 175.900 0.294 0.000 1.008 190 Y CA -0.579 57.502 58.100 -0.032 0.000 1.129 190 Y CB 1.762 40.195 38.460 -0.046 0.000 1.185 190 Y HN 0.173 nan 8.280 nan 0.000 0.476 191 T N 5.421 120.348 114.554 0.623 0.000 2.902 191 T HA 0.486 4.835 4.350 -0.000 0.000 0.283 191 T C -2.764 172.133 174.700 0.327 0.000 1.009 191 T CA -2.602 59.819 62.100 0.535 0.000 1.051 191 T CB 0.908 70.042 68.868 0.444 0.000 0.999 191 T HN 0.266 nan 8.240 nan 0.000 0.474 192 P HA 0.348 nan 4.420 nan 0.000 0.278 192 P C -0.515 176.893 177.300 0.180 0.000 1.238 192 P CA -0.379 62.829 63.100 0.180 0.000 0.794 192 P CB 0.315 32.099 31.700 0.141 0.000 0.955 193 I N 3.267 123.940 120.570 0.172 0.000 2.421 193 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 193 I C 1.996 178.202 176.117 0.148 0.000 1.089 193 I CA 0.073 61.489 61.300 0.193 0.000 1.354 193 I CB 0.361 38.493 38.000 0.219 0.000 1.413 193 I HN 0.425 nan 8.210 nan 0.000 0.513 194 R N 5.676 126.281 120.500 0.174 0.000 2.115 194 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 194 R C 0.629 176.993 176.300 0.107 0.000 1.111 194 R CA 1.071 57.258 56.100 0.145 0.000 0.976 194 R CB 0.309 30.718 30.300 0.182 0.000 0.870 194 R HN 0.623 nan 8.270 nan 0.000 0.445 195 R N -0.133 120.453 120.500 0.142 0.000 2.644 195 R HA 0.080 4.420 4.340 -0.000 0.000 0.257 195 R C -1.757 174.596 176.300 0.088 0.000 1.082 195 R CA -0.489 55.639 56.100 0.046 0.000 0.927 195 R CB 1.382 31.644 30.300 -0.062 0.000 1.258 195 R HN 0.057 nan 8.270 nan 0.000 0.459 196 E N 4.711 124.793 120.200 -0.198 0.000 1.941 196 E HA 0.112 4.462 4.350 -0.000 0.000 0.275 196 E C -0.210 176.268 176.600 -0.204 0.000 1.113 196 E CA 0.016 55.994 56.400 -0.703 0.000 0.878 196 E CB 0.403 29.382 29.700 -1.201 0.000 1.070 196 E HN 0.498 nan 8.360 nan 0.000 0.399 197 W N 2.466 123.614 121.300 -0.254 0.000 4.729 197 W HA 0.129 4.789 4.660 -0.000 0.000 0.165 197 W C -0.462 175.974 176.519 -0.138 0.000 3.407 197 W CA -0.268 57.005 57.345 -0.119 0.000 1.489 197 W CB -0.428 28.976 29.460 -0.094 0.000 1.856 197 W HN 0.132 nan 8.180 nan 0.000 0.641 198 Y N 1.183 121.143 120.300 -0.566 0.000 2.281 198 Y HA 0.307 4.857 4.550 -0.000 0.000 0.337 198 Y C -0.012 175.784 175.900 -0.174 0.000 1.304 198 Y CA -0.289 57.555 58.100 -0.427 0.000 1.465 198 Y CB -0.000 38.078 38.460 -0.636 0.000 1.350 198 Y HN -0.182 nan 8.280 nan 0.000 0.575 199 Y N 0.979 121.475 120.300 0.327 0.000 2.640 199 Y HA 0.111 4.661 4.550 -0.000 0.000 0.355 199 Y C 0.474 176.511 175.900 0.229 0.000 1.088 199 Y CA -0.162 58.142 58.100 0.341 0.000 1.443 199 Y CB -0.264 38.428 38.460 0.387 0.000 1.224 199 Y HN 0.412 nan 8.280 nan 0.000 0.516 200 E N 3.258 123.652 120.200 0.324 0.000 2.216 200 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 200 E C -0.955 175.798 176.600 0.255 0.000 0.997 200 E CA -0.646 55.919 56.400 0.275 0.000 0.817 200 E CB 1.271 31.234 29.700 0.440 0.000 1.096 200 E HN 0.478 nan 8.360 nan 0.000 0.393 201 V N 0.760 120.793 119.914 0.198 0.000 3.160 201 V HA 0.613 4.733 4.120 -0.000 0.000 0.310 201 V C -0.722 175.446 176.094 0.123 0.000 1.181 201 V CA -1.015 61.382 62.300 0.162 0.000 1.047 201 V CB 1.662 33.574 31.823 0.149 0.000 1.068 201 V HN 0.547 nan 8.190 nan 0.000 0.441 202 I N 2.266 122.889 120.570 0.088 0.000 2.437 202 I HA 0.476 4.646 4.170 -0.000 0.000 0.279 202 I C -0.161 175.967 176.117 0.018 0.000 1.028 202 I CA -0.146 61.200 61.300 0.077 0.000 1.142 202 I CB 1.270 39.323 38.000 0.088 0.000 1.266 202 I HN 0.478 nan 8.210 nan 0.000 0.461 203 I N 6.138 126.721 120.570 0.020 0.000 2.588 203 I HA 0.075 4.245 4.170 -0.000 0.000 0.283 203 I C 1.252 177.398 176.117 0.050 0.000 1.119 203 I CA -0.055 61.226 61.300 -0.031 0.000 1.419 203 I CB 1.128 39.098 38.000 -0.050 0.000 1.394 203 I HN 0.510 nan 8.210 nan 0.000 0.562 204 V N 2.422 122.335 119.914 -0.002 0.000 3.556 204 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 204 V C 0.389 176.504 176.094 0.035 0.000 1.422 204 V CA -0.121 62.210 62.300 0.051 0.000 1.038 204 V CB -0.009 31.810 31.823 -0.006 0.000 0.850 204 V HN 0.898 nan 8.190 nan 0.000 0.437 205 R N -0.172 120.250 120.500 -0.130 0.000 2.644 205 R HA 0.640 4.980 4.340 -0.000 0.000 0.257 205 R C -2.464 173.609 176.300 -0.378 0.000 1.082 205 R CA -0.325 55.617 56.100 -0.264 0.000 0.927 205 R CB 2.489 32.447 30.300 -0.569 0.000 1.258 205 R HN 0.057 nan 8.270 nan 0.000 0.459 206 V N 2.810 122.437 119.914 -0.478 0.000 2.680 206 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 206 V C -0.636 175.392 176.094 -0.110 0.000 1.052 206 V CA -0.708 61.390 62.300 -0.337 0.000 0.908 206 V CB 2.004 33.510 31.823 -0.528 0.000 1.001 206 V HN 0.785 nan 8.190 nan 0.000 0.431 207 E N 3.813 123.997 120.200 -0.026 0.000 2.314 207 E HA 0.572 4.922 4.350 -0.000 0.000 0.272 207 E C -1.569 175.040 176.600 0.014 0.000 0.884 207 E CA -0.812 55.594 56.400 0.010 0.000 0.753 207 E CB 2.720 32.456 29.700 0.059 0.000 1.213 207 E HN 0.388 nan 8.360 nan 0.000 0.432 208 I N 2.978 123.562 120.570 0.023 0.000 2.355 208 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 208 I C 0.094 176.245 176.117 0.056 0.000 0.999 208 I CA -0.644 60.685 61.300 0.047 0.000 1.163 208 I CB 0.722 38.746 38.000 0.040 0.000 1.316 208 I HN 0.616 nan 8.210 nan 0.000 0.454 209 N N 5.029 123.776 118.700 0.078 0.000 2.721 209 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 209 N C 1.168 176.708 175.510 0.049 0.000 1.072 209 N CA 1.380 54.474 53.050 0.073 0.000 0.710 209 N CB -0.788 37.746 38.487 0.079 0.000 0.993 209 N HN 1.118 nan 8.380 nan 0.000 0.547 210 G N -1.210 107.615 108.800 0.041 0.000 2.179 210 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 210 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 210 G C -0.077 174.833 174.900 0.017 0.000 0.977 210 G CA 0.646 45.764 45.100 0.031 0.000 0.641 210 G HN 0.697 nan 8.290 nan 0.000 0.533 211 Q N 0.869 120.678 119.800 0.016 0.000 2.294 211 Q HA 0.453 4.793 4.340 -0.000 0.000 0.257 211 Q C -0.350 175.648 176.000 -0.003 0.000 0.955 211 Q CA -0.626 55.179 55.803 0.004 0.000 0.936 211 Q CB 0.642 29.383 28.738 0.004 0.000 1.188 211 Q HN 0.255 nan 8.270 nan 0.000 0.420 212 D N 3.324 123.714 120.400 -0.016 0.000 2.389 212 D HA -0.035 4.605 4.640 -0.000 0.000 0.247 212 D C 0.522 176.824 176.300 0.004 0.000 1.128 212 D CA -0.165 53.821 54.000 -0.023 0.000 0.884 212 D CB 1.059 41.830 40.800 -0.049 0.000 1.194 212 D HN 0.568 nan 8.370 nan 0.000 0.441 213 L N 3.262 124.505 121.223 0.033 0.000 2.217 213 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 213 L C 1.751 178.663 176.870 0.070 0.000 1.107 213 L CA 1.163 56.044 54.840 0.069 0.000 0.783 213 L CB -0.880 41.259 42.059 0.133 0.000 0.919 213 L HN 0.779 nan 8.230 nan 0.000 0.442 214 K N -2.308 118.136 120.400 0.073 0.000 3.548 214 K HA -0.219 4.100 4.320 -0.000 0.000 0.296 214 K C 0.298 176.890 176.600 -0.013 0.000 1.324 214 K CA 1.101 57.398 56.287 0.018 0.000 0.976 214 K CB -1.727 30.770 32.500 -0.004 0.000 1.294 214 K HN 0.276 nan 8.250 nan 0.000 0.464 215 M N 0.718 120.303 119.600 -0.024 0.000 2.163 215 M HA 0.136 4.616 4.480 -0.000 0.000 0.305 215 M C 0.439 176.594 176.300 -0.242 0.000 1.166 215 M CA -0.035 55.174 55.300 -0.152 0.000 1.132 215 M CB 0.211 32.664 32.600 -0.244 0.000 1.413 215 M HN 0.144 nan 8.290 nan 0.000 0.478 216 D N -0.019 120.234 120.400 -0.243 0.000 2.443 216 D HA 0.007 4.647 4.640 -0.000 0.000 0.239 216 D C 0.809 176.870 176.300 -0.397 0.000 1.136 216 D CA 0.012 53.875 54.000 -0.228 0.000 0.879 216 D CB 0.771 41.473 40.800 -0.164 0.000 1.195 216 D HN 0.724 nan 8.370 nan 0.000 0.443 217 c N 3.277 121.727 118.600 -0.250 0.000 2.539 217 c HA 0.131 4.701 4.570 -0.000 0.000 0.271 217 c C 1.570 175.599 174.090 -0.102 0.000 1.412 217 c CA -0.153 56.058 56.329 -0.197 0.000 1.729 217 c CB -1.234 41.305 42.510 0.049 0.000 1.739 217 c HN 0.684 nan 8.230 nan 0.000 0.570 218 K N 0.372 120.704 120.400 -0.114 0.000 2.352 218 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 218 K C 1.361 177.960 176.600 -0.001 0.000 1.038 218 K CA 0.289 56.581 56.287 0.008 0.000 1.023 218 K CB -0.273 32.259 32.500 0.053 0.000 0.840 218 K HN 0.300 nan 8.250 nan 0.000 0.519 219 E N 1.357 121.462 120.200 -0.158 0.000 2.118 219 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 219 E C 1.672 178.279 176.600 0.012 0.000 0.992 219 E CA 1.447 57.776 56.400 -0.119 0.000 0.804 219 E CB -0.445 29.103 29.700 -0.254 0.000 0.741 219 E HN 0.572 nan 8.360 nan 0.000 0.458 220 Y N 0.829 121.166 120.300 0.062 0.000 2.352 220 Y HA -0.070 4.479 4.550 -0.000 0.000 0.292 220 Y C 1.338 177.272 175.900 0.056 0.000 1.136 220 Y CA 0.450 58.578 58.100 0.047 0.000 1.227 220 Y CB 0.111 38.582 38.460 0.017 0.000 0.991 220 Y HN 0.009 nan 8.280 nan 0.000 0.545 221 N N -0.880 117.950 118.700 0.216 0.000 2.401 221 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 221 N C -1.276 174.328 175.510 0.156 0.000 1.238 221 N CA -0.073 53.081 53.050 0.173 0.000 0.889 221 N CB 0.094 38.695 38.487 0.191 0.000 1.196 221 N HN 0.196 nan 8.380 nan 0.000 0.511 222 Y N 2.817 123.090 120.300 -0.046 0.000 2.434 222 Y HA 0.191 4.741 4.550 -0.000 0.000 0.341 222 Y C 0.589 176.361 175.900 -0.214 0.000 0.965 222 Y CA -1.444 56.531 58.100 -0.209 0.000 1.205 222 Y CB 0.454 38.835 38.460 -0.133 0.000 1.121 222 Y HN 0.041 nan 8.280 nan 0.000 0.507 223 D N 4.104 124.111 120.400 -0.656 0.000 2.398 223 D HA 0.107 4.747 4.640 -0.000 0.000 0.210 223 D C -0.686 175.477 176.300 -0.228 0.000 1.094 223 D CA -0.035 53.517 54.000 -0.745 0.000 0.839 223 D CB 0.276 40.581 40.800 -0.824 0.000 0.963 223 D HN 0.603 nan 8.370 nan 0.000 0.506 224 K N -1.330 119.014 120.400 -0.093 0.000 2.622 224 K HA 0.437 4.757 4.320 -0.000 0.000 0.273 224 K C -1.640 174.946 176.600 -0.023 0.000 0.957 224 K CA -0.724 55.592 56.287 0.048 0.000 0.861 224 K CB 1.054 33.596 32.500 0.070 0.000 1.405 224 K HN -0.183 nan 8.250 nan 0.000 0.406 225 S N 2.030 117.750 115.700 0.034 0.000 2.451 225 S HA 0.724 5.194 4.470 -0.000 0.000 0.301 225 S C -0.201 174.400 174.600 0.001 0.000 1.116 225 S CA -0.835 57.370 58.200 0.007 0.000 1.093 225 S CB 0.404 63.630 63.200 0.044 0.000 1.017 225 S HN 0.593 nan 8.310 nan 0.000 0.482 226 I N -1.200 119.349 120.570 -0.034 0.000 2.969 226 I HA 0.727 4.897 4.170 -0.000 0.000 0.307 226 I C -1.327 174.845 176.117 0.092 0.000 1.149 226 I CA -1.333 59.976 61.300 0.016 0.000 1.008 226 I CB 1.921 39.834 38.000 -0.144 0.000 1.232 226 I HN 0.255 nan 8.210 nan 0.000 0.435 227 V N 2.915 122.951 119.914 0.203 0.000 2.304 227 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 227 V C -0.826 175.432 176.094 0.273 0.000 1.036 227 V CA 0.077 62.515 62.300 0.229 0.000 0.840 227 V CB 0.531 32.481 31.823 0.212 0.000 1.036 227 V HN 0.726 nan 8.190 nan 0.000 0.466 228 D N 3.285 123.792 120.400 0.179 0.000 2.464 228 D HA 0.204 4.844 4.640 -0.000 0.000 0.243 228 D C 1.334 177.698 176.300 0.107 0.000 1.104 228 D CA -0.040 54.049 54.000 0.147 0.000 0.883 228 D CB 1.751 42.606 40.800 0.092 0.000 1.050 228 D HN 0.464 nan 8.370 nan 0.000 0.524 229 S N 1.589 117.340 115.700 0.085 0.000 2.469 229 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 229 S C 1.789 176.415 174.600 0.042 0.000 0.998 229 S CA 0.805 59.031 58.200 0.044 0.000 0.957 229 S CB -0.088 63.092 63.200 -0.033 0.000 0.764 229 S HN 0.416 nan 8.310 nan 0.000 0.514 230 G N 0.247 109.062 108.800 0.025 0.000 3.042 230 G HA2 0.292 4.252 3.960 -0.000 0.000 0.212 230 G HA3 0.292 4.252 3.960 -0.000 0.000 0.212 230 G C 0.141 175.050 174.900 0.015 0.000 1.166 230 G CA -0.036 45.060 45.100 -0.006 0.000 0.767 230 G HN 0.484 nan 8.290 nan 0.000 0.546 231 T N 0.262 114.841 114.554 0.042 0.000 2.829 231 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 231 T C 1.313 176.047 174.700 0.057 0.000 0.990 231 T CA -0.332 61.792 62.100 0.039 0.000 1.028 231 T CB 1.989 70.874 68.868 0.029 0.000 0.951 231 T HN -0.022 nan 8.240 nan 0.000 0.460 232 T N 2.866 117.449 114.554 0.048 0.000 2.735 232 T HA 0.011 4.361 4.350 -0.000 0.000 0.256 232 T C 1.081 175.810 174.700 0.048 0.000 1.042 232 T CA 0.656 62.791 62.100 0.059 0.000 1.147 232 T CB -0.108 68.786 68.868 0.043 0.000 0.865 232 T HN 0.428 nan 8.240 nan 0.000 0.421 233 N N 1.339 120.050 118.700 0.018 0.000 2.381 233 N HA 0.349 5.089 4.740 -0.000 0.000 0.254 233 N C -0.672 174.838 175.510 0.001 0.000 1.264 233 N CA -0.663 52.383 53.050 -0.008 0.000 0.942 233 N CB 0.189 38.648 38.487 -0.047 0.000 1.190 233 N HN 0.127 nan 8.380 nan 0.000 0.495 234 L N 0.783 121.999 121.223 -0.012 0.000 2.261 234 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 234 L C -0.252 176.606 176.870 -0.021 0.000 1.059 234 L CA -0.062 54.777 54.840 -0.001 0.000 0.816 234 L CB 0.002 42.067 42.059 0.011 0.000 1.191 234 L HN 0.317 nan 8.230 nan 0.000 0.431 235 R N 5.629 126.115 120.500 -0.023 0.000 2.312 235 R HA 0.667 5.007 4.340 -0.000 0.000 0.311 235 R C -1.123 175.169 176.300 -0.013 0.000 1.004 235 R CA -0.631 55.442 56.100 -0.045 0.000 0.902 235 R CB 1.257 31.515 30.300 -0.070 0.000 1.073 235 R HN 0.635 nan 8.270 nan 0.000 0.457 236 L N 4.072 125.305 121.223 0.017 0.000 2.354 236 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 236 L C -2.248 174.663 176.870 0.068 0.000 1.005 236 L CA -2.686 52.203 54.840 0.081 0.000 0.819 236 L CB 2.245 44.417 42.059 0.188 0.000 1.311 236 L HN 0.302 nan 8.230 nan 0.000 0.423 237 P HA -0.019 nan 4.420 nan 0.000 0.267 237 P C 0.127 177.510 177.300 0.137 0.000 1.201 237 P CA -0.070 63.076 63.100 0.077 0.000 0.775 237 P CB 0.682 32.456 31.700 0.123 0.000 0.854 238 K N 2.635 123.104 120.400 0.115 0.000 2.044 238 K HA -0.257 4.062 4.320 -0.000 0.000 0.210 238 K C 1.862 178.579 176.600 0.196 0.000 1.049 238 K CA 1.967 58.343 56.287 0.148 0.000 0.927 238 K CB -0.182 32.382 32.500 0.106 0.000 0.713 238 K HN 0.222 nan 8.250 nan 0.000 0.443 239 K N -0.000 120.489 120.400 0.149 0.000 2.002 239 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 239 K C 1.852 178.529 176.600 0.128 0.000 1.048 239 K CA 1.601 57.955 56.287 0.113 0.000 0.930 239 K CB -0.011 32.531 32.500 0.070 0.000 0.714 239 K HN 0.013 nan 8.250 nan 0.000 0.438 240 V N 1.134 121.145 119.914 0.161 0.000 2.332 240 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 240 V C 2.063 178.266 176.094 0.183 0.000 1.055 240 V CA 1.898 64.310 62.300 0.186 0.000 1.038 240 V CB -0.675 31.293 31.823 0.241 0.000 0.651 240 V HN 0.342 nan 8.190 nan 0.000 0.450 241 F N 1.553 121.545 119.950 0.070 0.000 2.095 241 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 241 F C 2.307 178.145 175.800 0.063 0.000 1.104 241 F CA 2.206 60.247 58.000 0.069 0.000 1.232 241 F CB -0.267 38.774 39.000 0.067 0.000 0.987 241 F HN 0.191 nan 8.300 nan 0.000 0.475 242 E N -0.296 119.885 120.200 -0.032 0.000 2.347 242 E HA -0.029 4.320 4.350 -0.000 0.000 0.196 242 E C 2.089 178.594 176.600 -0.158 0.000 1.008 242 E CA 0.677 56.976 56.400 -0.167 0.000 0.852 242 E CB -0.185 29.518 29.700 0.007 0.000 0.783 242 E HN 0.505 nan 8.360 nan 0.000 0.505 243 A N 0.825 123.595 122.820 -0.082 0.000 1.943 243 A HA 0.191 4.510 4.320 -0.000 0.000 0.213 243 A C 2.263 179.797 177.584 -0.084 0.000 1.181 243 A CA 0.932 52.932 52.037 -0.061 0.000 0.653 243 A CB -0.336 18.666 19.000 0.003 0.000 0.833 243 A HN 0.272 nan 8.150 nan 0.000 0.451 244 A N -0.135 122.636 122.820 -0.082 0.000 1.845 244 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 244 A C 2.165 179.656 177.584 -0.155 0.000 1.195 244 A CA 1.945 53.934 52.037 -0.080 0.000 0.616 244 A CB -1.185 17.795 19.000 -0.034 0.000 0.832 244 A HN 0.420 nan 8.150 nan 0.000 0.443 245 V N 0.442 120.174 119.914 -0.303 0.000 2.392 245 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 245 V C 2.561 178.386 176.094 -0.448 0.000 1.059 245 V CA 2.527 64.578 62.300 -0.415 0.000 1.051 245 V CB -0.754 30.679 31.823 -0.649 0.000 0.658 245 V HN 0.724 nan 8.190 nan 0.000 0.455 246 K N -0.097 120.105 120.400 -0.330 0.000 2.032 246 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 246 K C 2.469 178.941 176.600 -0.214 0.000 1.048 246 K CA 1.920 58.047 56.287 -0.266 0.000 0.927 246 K CB -0.363 32.032 32.500 -0.176 0.000 0.712 246 K HN 0.377 nan 8.250 nan 0.000 0.441 247 S N 0.015 115.625 115.700 -0.151 0.000 2.387 247 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 247 S C 1.822 176.383 174.600 -0.065 0.000 1.026 247 S CA 0.927 59.076 58.200 -0.086 0.000 0.972 247 S CB -0.189 62.983 63.200 -0.046 0.000 0.814 247 S HN 0.351 nan 8.310 nan 0.000 0.477 248 I N 0.924 121.450 120.570 -0.073 0.000 2.439 248 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 248 I C 2.492 178.586 176.117 -0.038 0.000 1.139 248 I CA 0.917 62.240 61.300 0.038 0.000 1.438 248 I CB -0.176 37.913 38.000 0.149 0.000 1.085 248 I HN 0.218 nan 8.210 nan 0.000 0.427 249 K N 0.886 121.083 120.400 -0.338 0.000 2.097 249 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 249 K C 2.276 178.784 176.600 -0.154 0.000 1.050 249 K CA 1.444 57.490 56.287 -0.402 0.000 0.938 249 K CB -0.147 31.980 32.500 -0.623 0.000 0.718 249 K HN 0.297 nan 8.250 nan 0.000 0.442 250 A N 1.433 124.173 122.820 -0.132 0.000 1.898 250 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 250 A C 2.346 179.904 177.584 -0.044 0.000 1.181 250 A CA 1.679 53.667 52.037 -0.082 0.000 0.620 250 A CB -0.619 18.337 19.000 -0.074 0.000 0.819 250 A HN 0.319 nan 8.150 nan 0.000 0.442 251 A N 0.514 123.325 122.820 -0.015 0.000 1.851 251 A HA -0.129 4.190 4.320 -0.000 0.000 0.216 251 A C 2.276 179.850 177.584 -0.017 0.000 1.195 251 A CA 2.383 54.428 52.037 0.013 0.000 0.622 251 A CB -1.130 17.913 19.000 0.072 0.000 0.831 251 A HN 1.127 nan 8.150 nan 0.000 0.444 252 S N 0.410 116.095 115.700 -0.025 0.000 2.803 252 S HA 0.075 4.544 4.470 -0.000 0.000 0.228 252 S C 1.366 175.903 174.600 -0.105 0.000 0.953 252 S CA 0.770 58.886 58.200 -0.140 0.000 0.983 252 S CB -0.675 62.359 63.200 -0.276 0.000 0.784 252 S HN 0.864 nan 8.310 nan 0.000 0.498 253 S N 1.661 117.315 115.700 -0.076 0.000 2.469 253 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 253 S C 1.831 176.367 174.600 -0.108 0.000 0.998 253 S CA 1.177 59.326 58.200 -0.086 0.000 0.957 253 S CB -1.473 61.685 63.200 -0.070 0.000 0.764 253 S HN 0.783 nan 8.310 nan 0.000 0.514 254 T N -0.862 113.630 114.554 -0.103 0.000 3.098 254 T HA 0.125 4.474 4.350 -0.000 0.000 0.266 254 T C 0.349 174.972 174.700 -0.127 0.000 1.145 254 T CA 0.378 62.421 62.100 -0.094 0.000 1.092 254 T CB -0.382 68.446 68.868 -0.067 0.000 0.908 254 T HN 0.584 nan 8.240 nan 0.000 0.526 255 E N 0.674 120.743 120.200 -0.218 0.000 2.272 255 E HA 0.456 4.806 4.350 -0.000 0.000 0.269 255 E C -0.957 175.254 176.600 -0.649 0.000 0.877 255 E CA -1.082 55.087 56.400 -0.385 0.000 0.755 255 E CB 1.531 31.011 29.700 -0.366 0.000 1.192 255 E HN -0.006 nan 8.360 nan 0.000 0.422 256 K N 2.395 122.462 120.400 -0.555 0.000 2.182 256 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 256 K C -0.742 175.538 176.600 -0.534 0.000 0.957 256 K CA -0.381 55.644 56.287 -0.437 0.000 0.842 256 K CB 0.825 33.231 32.500 -0.156 0.000 1.099 256 K HN 0.377 nan 8.250 nan 0.000 0.438 257 F N 1.897 121.935 119.950 0.146 0.000 2.556 257 F HA 0.433 4.960 4.527 -0.000 0.000 0.327 257 F C -1.594 174.279 175.800 0.122 0.000 1.059 257 F CA -2.334 55.668 58.000 0.003 0.000 0.953 257 F CB 0.924 39.770 39.000 -0.258 0.000 1.227 257 F HN 0.304 nan 8.300 nan 0.000 0.478 258 P HA 0.103 nan 4.420 nan 0.000 0.269 258 P C -0.184 177.307 177.300 0.318 0.000 1.215 258 P CA -0.027 63.200 63.100 0.213 0.000 0.780 258 P CB 0.695 32.473 31.700 0.131 0.000 0.898 259 D N 1.616 122.189 120.400 0.289 0.000 2.133 259 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 259 D C 2.185 178.676 176.300 0.318 0.000 0.997 259 D CA 2.031 56.236 54.000 0.342 0.000 0.840 259 D CB -0.798 40.130 40.800 0.213 0.000 0.947 259 D HN 0.591 nan 8.370 nan 0.000 0.452 260 G N -0.106 108.826 108.800 0.219 0.000 2.450 260 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 260 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 260 G C 1.440 176.440 174.900 0.167 0.000 1.130 260 G CA 0.594 45.799 45.100 0.174 0.000 0.760 260 G HN 0.325 nan 8.290 nan 0.000 0.557 261 F N 0.458 120.392 119.950 -0.026 0.000 2.171 261 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 261 F C 2.061 177.735 175.800 -0.210 0.000 1.090 261 F CA 1.015 58.893 58.000 -0.203 0.000 1.293 261 F CB -0.347 38.383 39.000 -0.451 0.000 1.013 261 F HN 0.236 nan 8.300 nan 0.000 0.486 262 W N 0.531 121.695 121.300 -0.227 0.000 2.699 262 W HA 0.096 4.756 4.660 -0.000 0.000 0.249 262 W C 1.270 177.837 176.519 0.081 0.000 1.280 262 W CA 0.295 57.422 57.345 -0.363 0.000 1.345 262 W CB -0.344 28.994 29.460 -0.204 0.000 1.128 262 W HN -0.026 nan 8.180 nan 0.000 0.642 263 L N 0.288 121.673 121.223 0.271 0.000 2.700 263 L HA 0.415 4.755 4.340 -0.000 0.000 0.234 263 L C 1.774 178.745 176.870 0.169 0.000 1.156 263 L CA 0.393 55.389 54.840 0.261 0.000 0.946 263 L CB -0.685 41.494 42.059 0.199 0.000 1.216 263 L HN 0.166 nan 8.230 nan 0.000 0.493 264 G N 0.627 109.513 108.800 0.143 0.000 2.166 264 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 264 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 264 G C 0.736 175.690 174.900 0.090 0.000 0.986 264 G CA 0.727 45.890 45.100 0.105 0.000 0.683 264 G HN 0.555 nan 8.290 nan 0.000 0.527 265 E N -0.798 119.460 120.200 0.096 0.000 2.442 265 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 265 E C 1.033 177.684 176.600 0.085 0.000 1.030 265 E CA 0.570 57.020 56.400 0.085 0.000 0.869 265 E CB 0.294 30.047 29.700 0.088 0.000 0.857 265 E HN 0.635 nan 8.360 nan 0.000 0.505 266 Q N 0.256 120.123 119.800 0.112 0.000 2.379 266 Q HA 0.383 4.723 4.340 -0.000 0.000 0.278 266 Q C -1.506 174.571 176.000 0.128 0.000 1.068 266 Q CA -0.538 55.325 55.803 0.100 0.000 0.816 266 Q CB 1.720 30.513 28.738 0.092 0.000 1.387 266 Q HN 0.011 nan 8.270 nan 0.000 0.413 267 L N 2.023 123.274 121.223 0.046 0.000 2.375 267 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 267 L C -0.613 176.177 176.870 -0.134 0.000 1.107 267 L CA -0.905 53.937 54.840 0.004 0.000 0.806 267 L CB 1.349 43.388 42.059 -0.034 0.000 1.146 267 L HN 0.379 nan 8.230 nan 0.000 0.447 268 V N 1.092 120.850 119.914 -0.259 0.000 2.459 268 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 268 V C -0.246 175.557 176.094 -0.485 0.000 1.029 268 V CA -0.518 61.432 62.300 -0.582 0.000 0.874 268 V CB 1.722 32.865 31.823 -1.134 0.000 0.985 268 V HN 0.858 nan 8.190 nan 0.000 0.438 269 c N 3.745 121.979 118.600 -0.609 0.000 2.667 269 c HA 0.746 5.316 4.570 -0.000 0.000 0.323 269 c C -0.860 172.899 174.090 -0.551 0.000 1.214 269 c CA -0.880 55.227 56.329 -0.370 0.000 1.721 269 c CB 1.812 44.192 42.510 -0.217 0.000 2.275 269 c HN 0.890 nan 8.230 nan 0.000 0.491 270 W N 0.733 122.040 121.300 0.012 0.000 3.127 270 W HA 0.335 4.995 4.660 -0.000 0.000 0.330 270 W C -0.741 175.778 176.519 -0.001 0.000 1.187 270 W CA -0.467 56.881 57.345 0.005 0.000 1.198 270 W CB 1.083 30.536 29.460 -0.012 0.000 1.408 270 W HN 0.705 nan 8.180 nan 0.000 0.529 271 Q N 1.395 121.327 119.800 0.221 0.000 2.326 271 Q HA 0.180 4.519 4.340 -0.000 0.000 0.314 271 Q C 0.530 176.610 176.000 0.133 0.000 1.091 271 Q CA 0.401 56.281 55.803 0.129 0.000 0.974 271 Q CB 0.441 29.238 28.738 0.099 0.000 1.220 271 Q HN 0.407 nan 8.270 nan 0.000 0.398 272 A N 1.846 124.719 122.820 0.089 0.000 2.567 272 A HA 0.330 4.650 4.320 -0.000 0.000 0.240 272 A C 1.320 178.950 177.584 0.076 0.000 1.053 272 A CA 0.683 52.769 52.037 0.082 0.000 0.755 272 A CB -0.542 18.490 19.000 0.053 0.000 0.978 272 A HN 1.087 nan 8.150 nan 0.000 0.507 273 G N 1.566 110.417 108.800 0.085 0.000 2.162 273 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 273 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 273 G C 0.763 175.680 174.900 0.029 0.000 0.976 273 G CA 1.376 46.518 45.100 0.070 0.000 0.655 273 G HN 2.251 nan 8.290 nan 0.000 0.533 274 T N -1.880 112.674 114.554 -0.000 0.000 3.182 274 T HA 0.429 4.778 4.350 -0.000 0.000 0.277 274 T C 0.749 175.263 174.700 -0.310 0.000 1.013 274 T CA 0.896 62.955 62.100 -0.069 0.000 0.900 274 T CB 0.271 69.148 68.868 0.015 0.000 1.098 274 T HN 0.358 nan 8.240 nan 0.000 0.543 275 T N 6.041 120.310 114.554 -0.475 0.000 2.792 275 T HA 0.202 4.552 4.350 -0.000 0.000 0.286 275 T C -2.284 171.715 174.700 -1.169 0.000 0.970 275 T CA -0.600 60.804 62.100 -1.161 0.000 1.187 275 T CB 0.741 68.764 68.868 -1.408 0.000 0.915 275 T HN 0.258 nan 8.240 nan 0.000 0.529 276 P HA 0.135 nan 4.420 nan 0.000 0.225 276 P C 0.248 177.400 177.300 -0.247 0.000 1.813 276 P CA -0.437 62.356 63.100 -0.511 0.000 1.013 276 P CB -0.246 31.238 31.700 -0.360 0.000 1.961 277 W N 2.339 123.554 121.300 -0.141 0.000 2.305 277 W HA -0.288 4.371 4.660 -0.000 0.000 0.308 277 W C 2.029 178.615 176.519 0.111 0.000 1.226 277 W CA 1.488 58.809 57.345 -0.040 0.000 1.253 277 W CB -1.299 28.114 29.460 -0.078 0.000 1.146 277 W HN 0.314 nan 8.180 nan 0.000 0.507 278 N N 1.374 120.256 118.700 0.302 0.000 2.520 278 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 278 N C 1.368 176.970 175.510 0.154 0.000 1.068 278 N CA 1.753 54.927 53.050 0.207 0.000 0.911 278 N CB -0.993 37.569 38.487 0.125 0.000 0.961 278 N HN 0.444 nan 8.380 nan 0.000 0.446 279 I N -4.140 116.507 120.570 0.129 0.000 3.226 279 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 279 I C -0.381 175.737 176.117 0.001 0.000 1.243 279 I CA -0.194 61.109 61.300 0.006 0.000 1.459 279 I CB -0.137 37.796 38.000 -0.112 0.000 1.093 279 I HN -0.179 nan 8.210 nan 0.000 0.453 280 F N 3.755 123.827 119.950 0.203 0.000 2.384 280 F HA 0.513 5.040 4.527 -0.000 0.000 0.338 280 F C -1.996 173.978 175.800 0.291 0.000 1.103 280 F CA -2.493 55.693 58.000 0.309 0.000 1.157 280 F CB 0.419 39.638 39.000 0.365 0.000 1.167 280 F HN -0.113 nan 8.300 nan 0.000 0.529 281 P HA 0.205 nan 4.420 nan 0.000 0.279 281 P C -0.760 176.785 177.300 0.408 0.000 1.252 281 P CA -0.367 62.941 63.100 0.346 0.000 0.811 281 P CB 1.337 33.188 31.700 0.253 0.000 1.035 282 V N -0.386 119.691 119.914 0.273 0.000 3.003 282 V HA 0.400 4.519 4.120 -0.000 0.000 0.305 282 V C 0.147 176.377 176.094 0.227 0.000 1.078 282 V CA -0.328 62.122 62.300 0.250 0.000 1.083 282 V CB -0.022 31.888 31.823 0.145 0.000 1.039 282 V HN 0.283 nan 8.190 nan 0.000 0.481 283 I N 2.583 123.284 120.570 0.219 0.000 2.410 283 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 283 I C -0.003 176.147 176.117 0.056 0.000 1.009 283 I CA -0.132 61.240 61.300 0.121 0.000 1.111 283 I CB 1.782 39.847 38.000 0.109 0.000 1.262 283 I HN 0.660 nan 8.210 nan 0.000 0.443 284 S N 7.121 122.817 115.700 -0.007 0.000 2.442 284 S HA 0.614 5.084 4.470 -0.000 0.000 0.297 284 S C -0.313 174.201 174.600 -0.143 0.000 1.131 284 S CA -0.557 57.579 58.200 -0.106 0.000 1.092 284 S CB 0.907 64.016 63.200 -0.153 0.000 0.998 284 S HN 0.348 nan 8.310 nan 0.000 0.478 285 L N 3.996 125.079 121.223 -0.233 0.000 2.305 285 L HA 0.486 4.825 4.340 -0.000 0.000 0.284 285 L C -1.245 175.395 176.870 -0.383 0.000 1.013 285 L CA -0.837 53.845 54.840 -0.263 0.000 0.819 285 L CB 0.667 42.560 42.059 -0.277 0.000 1.227 285 L HN 0.584 nan 8.230 nan 0.000 0.417 286 Y N 3.934 123.987 120.300 -0.412 0.000 2.350 286 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 286 Y C 0.169 175.779 175.900 -0.484 0.000 1.006 286 Y CA -0.483 57.342 58.100 -0.457 0.000 1.166 286 Y CB 0.876 39.109 38.460 -0.379 0.000 1.168 286 Y HN 0.352 nan 8.280 nan 0.000 0.502 287 L N 3.777 124.632 121.223 -0.614 0.000 2.334 287 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 287 L C 0.192 176.792 176.870 -0.450 0.000 1.020 287 L CA -1.181 53.318 54.840 -0.568 0.000 0.812 287 L CB 1.435 43.034 42.059 -0.766 0.000 1.264 287 L HN 0.606 nan 8.230 nan 0.000 0.439 288 M N 1.023 120.527 119.600 -0.161 0.000 2.250 288 M HA 0.224 4.704 4.480 -0.000 0.000 0.337 288 M C 0.353 176.729 176.300 0.126 0.000 1.161 288 M CA 0.370 55.671 55.300 0.001 0.000 1.088 288 M CB 0.660 33.296 32.600 0.061 0.000 1.639 288 M HN 0.711 nan 8.290 nan 0.000 0.447 289 G N 2.849 111.777 108.800 0.214 0.000 2.412 289 G HA2 0.223 4.183 3.960 -0.000 0.000 0.318 289 G HA3 0.223 4.183 3.960 -0.000 0.000 0.318 289 G C 0.269 175.330 174.900 0.267 0.000 1.146 289 G CA -0.518 44.802 45.100 0.367 0.000 0.882 289 G HN 0.907 nan 8.290 nan 0.000 0.501 290 E N -0.269 120.098 120.200 0.277 0.000 2.171 290 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 290 E C 1.091 177.774 176.600 0.138 0.000 0.997 290 E CA 0.790 57.297 56.400 0.178 0.000 0.810 290 E CB -0.046 29.743 29.700 0.147 0.000 0.738 290 E HN 0.208 nan 8.360 nan 0.000 0.467 291 V N 2.235 122.245 119.914 0.160 0.000 2.732 291 V HA 0.018 4.138 4.120 -0.000 0.000 0.297 291 V C 0.445 176.609 176.094 0.117 0.000 1.060 291 V CA -0.264 62.111 62.300 0.126 0.000 1.038 291 V CB 1.438 33.343 31.823 0.137 0.000 1.003 291 V HN 0.114 nan 8.190 nan 0.000 0.481 292 T N 3.997 118.603 114.554 0.087 0.000 2.888 292 T HA 0.116 4.465 4.350 -0.000 0.000 0.301 292 T C 0.625 175.372 174.700 0.078 0.000 1.001 292 T CA -0.153 61.992 62.100 0.074 0.000 1.147 292 T CB -0.180 68.721 68.868 0.054 0.000 0.931 292 T HN 0.758 nan 8.240 nan 0.000 0.541 293 N N 1.669 120.413 118.700 0.075 0.000 2.758 293 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 293 N C -0.549 175.018 175.510 0.095 0.000 1.076 293 N CA 0.804 53.897 53.050 0.072 0.000 0.696 293 N CB -0.933 37.588 38.487 0.057 0.000 0.979 293 N HN 0.792 nan 8.380 nan 0.000 0.550 294 Q N -0.634 119.238 119.800 0.121 0.000 2.359 294 Q HA 0.651 4.990 4.340 -0.000 0.000 0.274 294 Q C -0.719 175.388 176.000 0.179 0.000 1.074 294 Q CA -0.684 55.215 55.803 0.159 0.000 0.810 294 Q CB 2.175 31.028 28.738 0.192 0.000 1.342 294 Q HN 0.321 nan 8.270 nan 0.000 0.427 295 S N 0.744 116.565 115.700 0.201 0.000 2.595 295 S HA 0.846 5.316 4.470 -0.000 0.000 0.281 295 S C -0.862 173.882 174.600 0.239 0.000 1.117 295 S CA -0.815 57.480 58.200 0.158 0.000 0.873 295 S CB 1.072 64.317 63.200 0.075 0.000 1.108 295 S HN 0.528 nan 8.310 nan 0.000 0.477 296 F N -0.635 119.309 119.950 -0.010 0.000 2.618 296 F HA 0.919 5.446 4.527 -0.000 0.000 0.332 296 F C -0.223 175.403 175.800 -0.289 0.000 1.061 296 F CA -1.358 56.504 58.000 -0.231 0.000 0.974 296 F CB 1.331 39.954 39.000 -0.628 0.000 1.310 296 F HN 0.897 nan 8.300 nan 0.000 0.491 297 R N 1.616 121.912 120.500 -0.341 0.000 2.807 297 R HA 0.850 5.190 4.340 -0.000 0.000 0.276 297 R C -1.563 174.485 176.300 -0.420 0.000 0.979 297 R CA -0.967 54.712 56.100 -0.701 0.000 0.928 297 R CB 2.218 31.701 30.300 -1.362 0.000 1.191 297 R HN 0.946 nan 8.270 nan 0.000 0.471 298 I N -0.933 119.349 120.570 -0.481 0.000 2.465 298 I HA 0.537 4.706 4.170 -0.000 0.000 0.291 298 I C -1.084 174.966 176.117 -0.112 0.000 1.014 298 I CA -0.800 60.265 61.300 -0.391 0.000 1.093 298 I CB 2.646 40.112 38.000 -0.890 0.000 1.267 298 I HN 0.543 nan 8.210 nan 0.000 0.431 299 T N 7.138 121.793 114.554 0.169 0.000 2.815 299 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 299 T C -0.078 174.735 174.700 0.189 0.000 1.000 299 T CA -0.423 61.752 62.100 0.125 0.000 0.958 299 T CB 1.144 70.034 68.868 0.037 0.000 0.944 299 T HN 0.650 nan 8.240 nan 0.000 0.442 300 I N 0.977 121.639 120.570 0.153 0.000 2.793 300 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 300 I C -0.791 175.375 176.117 0.082 0.000 0.998 300 I CA -1.229 60.108 61.300 0.062 0.000 1.140 300 I CB 0.968 39.038 38.000 0.116 0.000 1.327 300 I HN 0.406 nan 8.210 nan 0.000 0.491 301 L N 2.407 123.614 121.223 -0.026 0.000 2.313 301 L HA 0.512 4.852 4.340 -0.000 0.000 0.268 301 L C -1.562 175.072 176.870 -0.394 0.000 1.010 301 L CA -1.767 53.018 54.840 -0.092 0.000 0.814 301 L CB 1.643 43.619 42.059 -0.138 0.000 1.304 301 L HN 0.424 nan 8.230 nan 0.000 0.441 302 P HA -0.178 nan 4.420 nan 0.000 0.221 302 P C 0.906 177.874 177.300 -0.554 0.000 1.145 302 P CA 1.172 63.712 63.100 -0.934 0.000 0.795 302 P CB 0.290 31.860 31.700 -0.216 0.000 0.775 303 Q N -0.526 118.896 119.800 -0.630 0.000 2.297 303 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 303 Q C 2.261 178.083 176.000 -0.297 0.000 0.981 303 Q CA 1.576 56.966 55.803 -0.688 0.000 0.876 303 Q CB -0.496 27.734 28.738 -0.846 0.000 0.921 303 Q HN 0.316 nan 8.270 nan 0.000 0.446 304 Q N -1.485 118.156 119.800 -0.265 0.000 2.107 304 Q HA -0.054 4.285 4.340 -0.000 0.000 0.195 304 Q C 1.447 177.439 176.000 -0.014 0.000 0.964 304 Q CA 1.185 56.927 55.803 -0.102 0.000 0.833 304 Q CB -0.139 28.564 28.738 -0.059 0.000 0.910 304 Q HN 0.684 nan 8.270 nan 0.000 0.465 305 Y N -1.191 119.123 120.300 0.024 0.000 2.529 305 Y HA 0.364 4.914 4.550 -0.000 0.000 0.290 305 Y C -0.200 175.712 175.900 0.021 0.000 1.177 305 Y CA -0.227 57.870 58.100 -0.005 0.000 1.305 305 Y CB -0.232 38.220 38.460 -0.013 0.000 1.047 305 Y HN -0.151 nan 8.280 nan 0.000 0.522 306 L N 2.992 124.256 121.223 0.068 0.000 2.283 306 L HA 0.431 4.771 4.340 -0.000 0.000 0.281 306 L C 0.067 177.089 176.870 0.254 0.000 1.033 306 L CA -0.444 54.510 54.840 0.190 0.000 0.848 306 L CB 0.954 43.026 42.059 0.021 0.000 1.226 306 L HN 0.044 nan 8.230 nan 0.000 0.429 307 R N 4.734 125.380 120.500 0.244 0.000 2.298 307 R HA 0.281 4.620 4.340 -0.000 0.000 0.310 307 R C -2.217 174.236 176.300 0.255 0.000 1.068 307 R CA -1.516 54.708 56.100 0.208 0.000 0.957 307 R CB 1.018 31.392 30.300 0.123 0.000 1.003 307 R HN 0.275 nan 8.270 nan 0.000 0.454 308 P HA 0.071 nan 4.420 nan 0.000 0.275 308 P C -0.830 176.438 177.300 -0.054 0.000 1.228 308 P CA -0.119 62.989 63.100 0.013 0.000 0.786 308 P CB 1.104 32.826 31.700 0.036 0.000 0.927 309 V N 2.143 121.964 119.914 -0.154 0.000 2.789 309 V HA 0.246 4.365 4.120 -0.000 0.000 0.311 309 V C 0.309 176.328 176.094 -0.126 0.000 1.073 309 V CA -0.829 61.413 62.300 -0.098 0.000 0.921 309 V CB 2.133 33.918 31.823 -0.064 0.000 1.009 309 V HN 0.471 nan 8.190 nan 0.000 0.426 310 E N 2.216 122.366 120.200 -0.083 0.000 2.338 310 E HA 0.167 4.517 4.350 -0.000 0.000 0.272 310 E C -0.434 176.124 176.600 -0.070 0.000 1.029 310 E CA -0.219 56.136 56.400 -0.074 0.000 0.872 310 E CB 1.033 30.703 29.700 -0.051 0.000 1.015 310 E HN 0.613 nan 8.360 nan 0.000 0.417 317 D N 0.789 121.187 120.400 -0.002 0.000 2.575 317 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 317 D C -1.700 174.584 176.300 -0.026 0.000 1.075 317 D CA -0.568 53.434 54.000 0.003 0.000 0.860 317 D CB 1.554 42.343 40.800 -0.018 0.000 1.475 317 D HN 0.037 nan 8.370 nan 0.000 0.474 318 D N 1.266 121.666 120.400 0.002 0.000 2.349 318 D HA 0.317 4.957 4.640 -0.000 0.000 0.232 318 D C -0.630 175.505 176.300 -0.275 0.000 1.071 318 D CA -0.189 53.733 54.000 -0.130 0.000 0.832 318 D CB 0.987 41.805 40.800 0.030 0.000 1.086 318 D HN 0.229 nan 8.370 nan 0.000 0.504 319 c N 2.661 120.974 118.600 -0.477 0.000 2.435 319 c HA 0.613 5.183 4.570 -0.000 0.000 0.333 319 c C -0.590 173.145 174.090 -0.591 0.000 1.202 319 c CA -0.763 55.338 56.329 -0.381 0.000 1.830 319 c CB -0.033 42.359 42.510 -0.196 0.000 2.326 319 c HN 0.514 nan 8.230 nan 0.000 0.507 320 Y N 0.310 120.611 120.300 0.002 0.000 2.512 320 Y HA 0.575 5.124 4.550 -0.000 0.000 0.348 320 Y C -0.021 175.936 175.900 0.095 0.000 0.990 320 Y CA -0.835 57.300 58.100 0.059 0.000 1.033 320 Y CB 1.305 39.813 38.460 0.080 0.000 1.259 320 Y HN 0.529 nan 8.280 nan 0.000 0.461 321 K N 1.944 122.514 120.400 0.284 0.000 2.244 321 K HA 0.432 4.752 4.320 -0.000 0.000 0.260 321 K C -1.317 175.471 176.600 0.313 0.000 0.951 321 K CA -0.741 55.702 56.287 0.259 0.000 0.826 321 K CB 0.892 33.478 32.500 0.143 0.000 1.108 321 K HN 0.582 nan 8.250 nan 0.000 0.433 322 F N 3.352 123.350 119.950 0.080 0.000 2.541 322 F HA 0.227 4.753 4.527 -0.000 0.000 0.378 322 F C 0.262 176.073 175.800 0.018 0.000 1.068 322 F CA -0.055 57.892 58.000 -0.088 0.000 1.199 322 F CB 0.795 39.341 39.000 -0.755 0.000 1.091 322 F HN 0.631 nan 8.300 nan 0.000 0.555 323 A N 7.864 130.465 122.820 -0.364 0.000 2.713 323 A HA 0.431 4.751 4.320 -0.000 0.000 0.296 323 A C -0.138 177.226 177.584 -0.366 0.000 1.255 323 A CA -0.301 51.597 52.037 -0.232 0.000 0.955 323 A CB -0.877 18.100 19.000 -0.038 0.000 1.149 323 A HN 0.599 nan 8.150 nan 0.000 0.538 324 I N 1.365 121.460 120.570 -0.792 0.000 2.406 324 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 324 I C -0.055 176.002 176.117 -0.101 0.000 0.999 324 I CA -0.371 60.668 61.300 -0.435 0.000 1.124 324 I CB 2.144 39.847 38.000 -0.495 0.000 1.289 324 I HN 0.294 nan 8.210 nan 0.000 0.441 325 S N 3.823 119.474 115.700 -0.082 0.000 2.685 325 S HA 0.431 4.900 4.470 -0.000 0.000 0.282 325 S C -0.851 173.381 174.600 -0.614 0.000 1.159 325 S CA -0.974 57.026 58.200 -0.333 0.000 0.833 325 S CB 1.746 64.821 63.200 -0.207 0.000 1.151 325 S HN 0.643 nan 8.310 nan 0.000 0.485 326 Q N 0.680 119.935 119.800 -0.909 0.000 2.332 326 Q HA 0.501 4.841 4.340 -0.000 0.000 0.263 326 Q C -0.548 175.289 176.000 -0.271 0.000 0.979 326 Q CA -0.025 55.400 55.803 -0.629 0.000 0.885 326 Q CB 0.712 29.124 28.738 -0.543 0.000 1.218 326 Q HN 0.683 nan 8.270 nan 0.000 0.405 327 S N 1.565 117.165 115.700 -0.166 0.000 2.532 327 S HA 0.474 4.944 4.470 -0.000 0.000 0.301 327 S C -0.225 174.311 174.600 -0.106 0.000 1.083 327 S CA -0.288 57.840 58.200 -0.120 0.000 1.025 327 S CB 1.411 64.548 63.200 -0.105 0.000 1.056 327 S HN 0.730 nan 8.310 nan 0.000 0.494 328 S N 0.961 116.593 115.700 -0.112 0.000 2.749 328 S HA 0.155 4.625 4.470 -0.000 0.000 0.246 328 S C 0.489 174.981 174.600 -0.180 0.000 1.023 328 S CA 0.100 58.221 58.200 -0.130 0.000 1.012 328 S CB -0.067 63.084 63.200 -0.081 0.000 0.942 328 S HN 0.802 nan 8.310 nan 0.000 0.531 329 T N -1.574 112.873 114.554 -0.179 0.000 3.339 329 T HA 0.639 4.989 4.350 -0.000 0.000 0.292 329 T C 0.847 175.404 174.700 -0.238 0.000 1.012 329 T CA 0.007 61.989 62.100 -0.197 0.000 0.937 329 T CB 0.131 68.913 68.868 -0.143 0.000 1.164 329 T HN 1.232 nan 8.240 nan 0.000 0.509 330 G N 1.116 109.764 108.800 -0.254 0.000 2.631 330 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.504 330 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.504 330 G C -0.467 174.356 174.900 -0.128 0.000 1.306 330 G CA -0.665 44.307 45.100 -0.213 0.000 0.897 330 G HN 0.460 nan 8.290 nan 0.000 0.520 331 T N 0.051 114.561 114.554 -0.074 0.000 2.884 331 T HA 0.494 4.844 4.350 -0.000 0.000 0.298 331 T C 0.255 174.916 174.700 -0.066 0.000 0.998 331 T CA 0.219 62.297 62.100 -0.037 0.000 1.124 331 T CB 1.299 70.172 68.868 0.009 0.000 0.931 331 T HN 1.172 nan 8.240 nan 0.000 0.531 332 V N 5.097 124.982 119.914 -0.048 0.000 2.419 332 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 332 V C -0.030 176.066 176.094 0.003 0.000 1.017 332 V CA -0.650 61.625 62.300 -0.041 0.000 0.844 332 V CB 1.323 33.111 31.823 -0.057 0.000 1.011 332 V HN 0.914 nan 8.190 nan 0.000 0.429 333 M N 4.526 124.146 119.600 0.032 0.000 2.775 333 M HA 0.318 4.797 4.480 -0.000 0.000 0.313 333 M C 1.105 177.460 176.300 0.092 0.000 1.429 333 M CA 0.287 55.628 55.300 0.068 0.000 1.494 333 M CB 0.185 32.839 32.600 0.091 0.000 1.274 333 M HN 0.793 nan 8.290 nan 0.000 0.491 334 G N 0.810 109.654 108.800 0.073 0.000 2.504 334 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 334 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 334 G C 0.900 175.861 174.900 0.101 0.000 1.451 334 G CA 0.022 45.170 45.100 0.080 0.000 1.059 334 G HN 0.689 nan 8.290 nan 0.000 0.550 335 A N -1.139 121.745 122.820 0.107 0.000 2.070 335 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 335 A C 2.485 180.139 177.584 0.116 0.000 1.159 335 A CA 2.449 54.563 52.037 0.129 0.000 0.656 335 A CB -0.751 18.377 19.000 0.212 0.000 0.800 335 A HN 1.314 nan 8.150 nan 0.000 0.453 336 V N -2.338 117.637 119.914 0.101 0.000 2.548 336 V HA -0.114 4.006 4.120 -0.000 0.000 0.249 336 V C 1.974 178.130 176.094 0.103 0.000 1.055 336 V CA 1.495 63.851 62.300 0.094 0.000 1.065 336 V CB -0.643 31.238 31.823 0.096 0.000 0.681 336 V HN 0.378 nan 8.190 nan 0.000 0.462 337 I N 0.225 120.875 120.570 0.134 0.000 2.286 337 I HA -0.056 4.113 4.170 -0.000 0.000 0.245 337 I C 2.589 178.870 176.117 0.273 0.000 1.104 337 I CA 1.922 63.350 61.300 0.213 0.000 1.397 337 I CB -0.811 37.308 38.000 0.197 0.000 1.072 337 I HN 0.354 nan 8.210 nan 0.000 0.417 338 M N -0.327 119.390 119.600 0.196 0.000 2.619 338 M HA -0.066 4.414 4.480 -0.000 0.000 0.251 338 M C 1.591 177.935 176.300 0.073 0.000 1.106 338 M CA 0.820 56.227 55.300 0.177 0.000 1.086 338 M CB -0.221 32.443 32.600 0.107 0.000 1.465 338 M HN 0.163 nan 8.290 nan 0.000 0.506 339 E N 0.080 120.298 120.200 0.029 0.000 2.371 339 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 339 E C 1.968 178.511 176.600 -0.094 0.000 1.012 339 E CA 0.416 56.811 56.400 -0.008 0.000 0.860 339 E CB 0.109 29.832 29.700 0.039 0.000 0.811 339 E HN 0.569 nan 8.360 nan 0.000 0.502 340 G N 0.106 108.720 108.800 -0.310 0.000 2.777 340 G HA2 0.052 4.011 3.960 -0.000 0.000 0.211 340 G HA3 0.052 4.011 3.960 -0.000 0.000 0.211 340 G C 0.167 174.455 174.900 -1.020 0.000 1.149 340 G CA -0.009 44.618 45.100 -0.788 0.000 0.785 340 G HN -0.000 nan 8.290 nan 0.000 0.536 341 F N -1.928 118.043 119.950 0.035 0.000 2.588 341 F HA 0.403 4.930 4.527 -0.000 0.000 0.310 341 F C -0.891 174.962 175.800 0.089 0.000 1.082 341 F CA -1.667 56.372 58.000 0.065 0.000 0.929 341 F CB 1.628 40.713 39.000 0.141 0.000 1.254 341 F HN -0.100 nan 8.300 nan 0.000 0.455 342 Y N 3.039 123.411 120.300 0.119 0.000 2.480 342 Y HA 0.501 5.050 4.550 -0.000 0.000 0.341 342 Y C -0.659 175.126 175.900 -0.191 0.000 1.031 342 Y CA -0.899 57.182 58.100 -0.032 0.000 1.295 342 Y CB 0.482 38.915 38.460 -0.044 0.000 1.162 342 Y HN 0.294 nan 8.280 nan 0.000 0.523 343 V N 7.739 127.362 119.914 -0.484 0.000 2.347 343 V HA 0.285 4.404 4.120 -0.000 0.000 0.280 343 V C -0.530 175.006 176.094 -0.930 0.000 1.021 343 V CA -1.000 60.816 62.300 -0.807 0.000 0.847 343 V CB 1.164 32.583 31.823 -0.673 0.000 0.990 343 V HN 0.523 nan 8.190 nan 0.000 0.444 344 V N 5.809 125.123 119.914 -1.000 0.000 2.364 344 V HA 0.383 4.502 4.120 -0.000 0.000 0.272 344 V C -0.254 175.381 176.094 -0.766 0.000 1.036 344 V CA -0.288 61.559 62.300 -0.755 0.000 0.880 344 V CB 0.808 32.303 31.823 -0.546 0.000 0.991 344 V HN 0.699 nan 8.190 nan 0.000 0.460 345 F N 3.058 122.524 119.950 -0.806 0.000 2.515 345 F HA 0.268 4.795 4.527 -0.000 0.000 0.353 345 F C 0.696 176.135 175.800 -0.602 0.000 1.213 345 F CA -0.393 57.072 58.000 -0.892 0.000 1.194 345 F CB 0.388 38.356 39.000 -1.719 0.000 1.488 345 F HN 0.445 nan 8.300 nan 0.000 0.619 346 D N 3.042 123.334 120.400 -0.181 0.000 2.468 346 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 346 D C 1.190 177.516 176.300 0.044 0.000 1.155 346 D CA -0.110 53.849 54.000 -0.068 0.000 0.924 346 D CB 0.480 41.243 40.800 -0.061 0.000 1.029 346 D HN 0.419 nan 8.370 nan 0.000 0.515 347 R N 2.338 122.898 120.500 0.101 0.000 2.062 347 R HA 0.008 4.347 4.340 -0.000 0.000 0.229 347 R C 2.178 178.584 176.300 0.176 0.000 1.128 347 R CA 1.217 57.460 56.100 0.239 0.000 0.960 347 R CB -0.212 30.260 30.300 0.287 0.000 0.855 347 R HN 0.408 nan 8.270 nan 0.000 0.432 348 A N 1.672 124.563 122.820 0.118 0.000 1.927 348 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 348 A C 1.698 179.303 177.584 0.034 0.000 1.185 348 A CA 1.608 53.688 52.037 0.071 0.000 0.639 348 A CB -0.346 18.682 19.000 0.045 0.000 0.820 348 A HN 0.275 nan 8.150 nan 0.000 0.451 349 R N -1.582 118.920 120.500 0.004 0.000 2.507 349 R HA 0.237 4.577 4.340 -0.000 0.000 0.298 349 R C -0.052 176.245 176.300 -0.005 0.000 0.999 349 R CA 0.133 56.213 56.100 -0.034 0.000 1.082 349 R CB 0.084 30.310 30.300 -0.124 0.000 1.246 349 R HN 0.478 nan 8.270 nan 0.000 0.553 350 K N 2.241 122.676 120.400 0.059 0.000 3.451 350 K HA -0.246 4.074 4.320 -0.000 0.000 0.273 350 K C -1.017 175.637 176.600 0.091 0.000 0.944 350 K CA 0.886 57.230 56.287 0.095 0.000 0.734 350 K CB -0.626 31.908 32.500 0.057 0.000 1.437 350 K HN 0.543 nan 8.250 nan 0.000 0.454 351 R N -0.154 120.404 120.500 0.097 0.000 2.712 351 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 351 R C -1.109 175.254 176.300 0.105 0.000 1.032 351 R CA -1.161 55.005 56.100 0.109 0.000 0.874 351 R CB 1.050 31.374 30.300 0.040 0.000 1.256 351 R HN 0.068 nan 8.270 nan 0.000 0.468 352 I N 0.607 121.258 120.570 0.137 0.000 2.498 352 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 352 I C -0.173 175.875 176.117 -0.115 0.000 1.032 352 I CA -1.007 60.224 61.300 -0.115 0.000 1.073 352 I CB 2.511 40.355 38.000 -0.259 0.000 1.251 352 I HN 0.863 nan 8.210 nan 0.000 0.426 353 G N 5.126 113.608 108.800 -0.530 0.000 2.372 353 G HA2 0.699 4.659 3.960 -0.000 0.000 0.323 353 G HA3 0.699 4.659 3.960 -0.000 0.000 0.323 353 G C -1.340 172.999 174.900 -0.934 0.000 1.152 353 G CA -0.233 44.325 45.100 -0.902 0.000 0.906 353 G HN 0.320 nan 8.290 nan 0.000 0.460 354 F N 1.387 121.036 119.950 -0.501 0.000 2.449 354 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 354 F C 0.515 176.142 175.800 -0.289 0.000 1.127 354 F CA -0.500 57.280 58.000 -0.366 0.000 0.975 354 F CB 2.425 41.237 39.000 -0.313 0.000 1.146 354 F HN 0.674 nan 8.300 nan 0.000 0.444 355 A N 2.154 124.956 122.820 -0.031 0.000 2.479 355 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 355 A C -1.138 176.653 177.584 0.346 0.000 1.121 355 A CA -0.859 51.245 52.037 0.112 0.000 0.743 355 A CB 1.218 20.191 19.000 -0.044 0.000 1.323 355 A HN 0.421 nan 8.150 nan 0.000 0.415 356 V N 1.658 121.773 119.914 0.335 0.000 2.585 356 V HA 0.207 4.326 4.120 -0.000 0.000 0.296 356 V C 1.154 177.365 176.094 0.195 0.000 1.035 356 V CA 0.424 62.864 62.300 0.232 0.000 1.084 356 V CB 1.220 33.099 31.823 0.093 0.000 0.953 356 V HN 0.919 nan 8.190 nan 0.000 0.483 357 S N 4.574 120.330 115.700 0.092 0.000 2.510 357 S HA 0.317 4.787 4.470 -0.000 0.000 0.279 357 S C 1.324 176.048 174.600 0.207 0.000 1.284 357 S CA -0.181 58.114 58.200 0.158 0.000 1.059 357 S CB 1.128 64.395 63.200 0.111 0.000 0.901 357 S HN 0.999 nan 8.310 nan 0.000 0.491 358 A N 3.711 126.599 122.820 0.114 0.000 2.178 358 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 358 A C 1.907 179.523 177.584 0.054 0.000 1.157 358 A CA 1.355 53.429 52.037 0.061 0.000 0.689 358 A CB -1.115 17.863 19.000 -0.037 0.000 0.787 358 A HN 1.349 nan 8.150 nan 0.000 0.465 359 c N -0.912 117.726 118.600 0.063 0.000 3.125 359 c HA 0.369 4.939 4.570 -0.000 0.000 0.284 359 c C 0.824 174.922 174.090 0.013 0.000 1.386 359 c CA -0.236 56.099 56.329 0.011 0.000 1.763 359 c CB -1.743 40.767 42.510 0.000 0.000 2.377 359 c HN 0.667 nan 8.230 nan 0.000 0.620 360 H N 0.679 119.745 119.070 -0.007 0.000 2.707 360 H HA 0.487 5.043 4.556 -0.000 0.000 0.359 360 H C -0.761 174.560 175.328 -0.012 0.000 1.113 360 H CA -0.047 55.982 56.048 -0.032 0.000 1.422 360 H CB 0.848 30.556 29.762 -0.089 0.000 1.443 360 H HN 0.168 nan 8.280 nan 0.000 0.591 361 V N 6.314 126.118 119.914 -0.182 0.000 2.488 361 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 361 V C 0.630 176.523 176.094 -0.335 0.000 1.046 361 V CA -0.002 62.103 62.300 -0.324 0.000 0.986 361 V CB 0.162 31.849 31.823 -0.226 0.000 0.989 361 V HN 1.034 nan 8.190 nan 0.000 0.475 362 H N 2.664 121.457 119.070 -0.462 0.000 2.984 362 H HA 0.673 5.229 4.556 -0.000 0.000 0.277 362 H C -1.280 173.813 175.328 -0.391 0.000 1.502 362 H CA -0.796 55.003 56.048 -0.415 0.000 1.195 362 H CB 1.751 31.325 29.762 -0.313 0.000 1.866 362 H HN 0.618 nan 8.280 nan 0.000 0.594 363 D N -1.237 119.070 120.400 -0.156 0.000 2.712 363 D HA 0.106 4.745 4.640 -0.000 0.000 0.252 363 D C 0.854 177.095 176.300 -0.097 0.000 1.123 363 D CA -0.729 53.163 54.000 -0.180 0.000 1.109 363 D CB 1.186 41.910 40.800 -0.126 0.000 1.313 363 D HN 0.623 nan 8.370 nan 0.000 0.629 364 E N -1.287 118.728 120.200 -0.307 0.000 2.208 364 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 364 E C 0.868 177.175 176.600 -0.488 0.000 0.988 364 E CA 0.687 56.769 56.400 -0.529 0.000 0.828 364 E CB -0.023 29.084 29.700 -0.988 0.000 0.763 364 E HN 0.539 nan 8.360 nan 0.000 0.478 365 F N -0.570 119.405 119.950 0.043 0.000 2.717 365 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 365 F C 1.221 177.038 175.800 0.028 0.000 1.113 365 F CA -0.273 57.748 58.000 0.035 0.000 1.319 365 F CB 0.741 39.765 39.000 0.040 0.000 1.097 365 F HN -0.319 nan 8.300 nan 0.000 0.595 366 R N -0.615 119.979 120.500 0.158 0.000 2.867 366 R HA 0.641 4.980 4.340 -0.000 0.000 0.268 366 R C -0.966 175.343 176.300 0.016 0.000 1.014 366 R CA -0.561 55.593 56.100 0.090 0.000 0.946 366 R CB 2.367 32.725 30.300 0.098 0.000 1.208 366 R HN -0.115 nan 8.270 nan 0.000 0.477 367 T N -0.609 113.937 114.554 -0.014 0.000 2.840 367 T HA 0.555 4.904 4.350 -0.000 0.000 0.317 367 T C -1.287 173.394 174.700 -0.032 0.000 1.401 367 T CA -0.406 61.661 62.100 -0.054 0.000 1.028 367 T CB 1.473 70.206 68.868 -0.224 0.000 1.317 367 T HN 0.686 nan 8.240 nan 0.000 0.495 368 A N 1.751 124.504 122.820 -0.112 0.000 2.466 368 A HA 0.750 5.069 4.320 -0.000 0.000 0.238 368 A C 0.506 177.998 177.584 -0.154 0.000 1.074 368 A CA 0.248 52.101 52.037 -0.307 0.000 0.774 368 A CB -0.385 18.119 19.000 -0.827 0.000 1.015 368 A HN 1.611 nan 8.150 nan 0.000 0.498 369 A N 0.572 123.427 122.820 0.058 0.000 2.539 369 A HA 0.663 4.983 4.320 -0.000 0.000 0.296 369 A C -1.206 176.492 177.584 0.190 0.000 1.073 369 A CA -0.427 51.675 52.037 0.109 0.000 0.700 369 A CB 1.636 20.664 19.000 0.048 0.000 1.296 369 A HN 1.410 nan 8.150 nan 0.000 0.405 370 V N 1.867 121.856 119.914 0.125 0.000 2.462 370 V HA 0.474 4.594 4.120 -0.000 0.000 0.288 370 V C -0.573 175.514 176.094 -0.012 0.000 1.020 370 V CA -0.258 62.069 62.300 0.046 0.000 0.857 370 V CB 1.021 32.914 31.823 0.116 0.000 1.013 370 V HN 0.957 nan 8.190 nan 0.000 0.431 371 E N 2.246 122.357 120.200 -0.148 0.000 2.288 371 E HA 0.882 5.232 4.350 -0.000 0.000 0.268 371 E C -0.018 176.271 176.600 -0.519 0.000 0.885 371 E CA -0.676 55.605 56.400 -0.197 0.000 0.767 371 E CB 2.869 32.566 29.700 -0.005 0.000 1.220 371 E HN 0.874 nan 8.360 nan 0.000 0.427 372 G N 1.581 109.907 108.800 -0.790 0.000 2.466 372 G HA2 0.438 4.397 3.960 -0.000 0.000 0.291 372 G HA3 0.438 4.397 3.960 -0.000 0.000 0.291 372 G C -3.019 171.486 174.900 -0.660 0.000 1.460 372 G CA -0.800 43.588 45.100 -1.187 0.000 0.791 372 G HN 0.355 nan 8.290 nan 0.000 0.505 373 P HA 0.812 nan 4.420 nan 0.000 0.289 373 P C -1.491 175.432 177.300 -0.629 0.000 1.300 373 P CA -0.852 61.998 63.100 -0.417 0.000 0.828 373 P CB 1.325 33.037 31.700 0.020 0.000 1.235 374 F N -1.223 118.728 119.950 0.002 0.000 2.536 374 F HA 0.226 4.752 4.527 -0.001 0.000 0.322 374 F C 0.041 175.862 175.800 0.036 0.000 1.144 374 F CA -1.082 56.940 58.000 0.035 0.000 0.924 374 F CB 1.892 40.946 39.000 0.089 0.000 1.181 374 F HN -0.124 nan 8.300 nan 0.000 0.438 375 V N 3.268 123.287 119.914 0.175 0.000 2.420 375 V HA 0.086 4.206 4.120 -0.000 0.000 0.274 375 V C 0.004 176.157 176.094 0.099 0.000 1.003 375 V CA 0.564 62.932 62.300 0.113 0.000 1.092 375 V CB -0.294 31.575 31.823 0.077 0.000 1.002 375 V HN 0.777 nan 8.190 nan 0.000 0.473 376 T N 6.987 121.590 114.554 0.082 0.000 2.892 376 T HA 0.496 4.846 4.350 -0.000 0.000 0.311 376 T C -0.195 174.525 174.700 0.032 0.000 1.033 376 T CA -0.455 61.668 62.100 0.040 0.000 0.991 376 T CB 0.787 69.671 68.868 0.028 0.000 0.981 376 T HN 0.304 nan 8.240 nan 0.000 0.457 377 L N 2.805 124.039 121.223 0.018 0.000 2.395 377 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 377 L C -0.096 176.780 176.870 0.010 0.000 1.133 377 L CA -0.524 54.326 54.840 0.016 0.000 0.812 377 L CB 0.237 42.303 42.059 0.011 0.000 1.125 377 L HN 0.697 nan 8.230 nan 0.000 0.452 378 D N 3.321 123.730 120.400 0.014 0.000 3.908 378 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 378 D C 0.329 176.639 176.300 0.016 0.000 1.091 378 D CA 0.777 54.784 54.000 0.012 0.000 1.147 378 D CB -0.251 40.551 40.800 0.002 0.000 0.857 378 D HN 0.593 nan 8.370 nan 0.000 0.410 379 M N 0.459 120.075 119.600 0.026 0.000 2.379 379 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 379 M C 1.408 177.733 176.300 0.042 0.000 1.095 379 M CA 0.229 55.550 55.300 0.034 0.000 1.075 379 M CB 0.332 32.957 32.600 0.041 0.000 1.443 379 M HN -0.036 nan 8.290 nan 0.000 0.519 380 E N 0.771 120.993 120.200 0.036 0.000 2.442 380 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 380 E C 0.823 177.441 176.600 0.029 0.000 1.030 380 E CA 0.621 57.042 56.400 0.036 0.000 0.869 380 E CB 0.045 29.762 29.700 0.029 0.000 0.857 380 E HN 0.237 nan 8.360 nan 0.000 0.505 381 D N -0.803 119.609 120.400 0.021 0.000 2.371 381 D HA -0.048 4.592 4.640 -0.000 0.000 0.221 381 D C 0.831 177.145 176.300 0.024 0.000 0.986 381 D CA 0.438 54.446 54.000 0.012 0.000 0.899 381 D CB 0.027 40.827 40.800 -0.000 0.000 0.902 381 D HN 0.242 nan 8.370 nan 0.000 0.530 382 c N -0.056 118.570 118.600 0.043 0.000 2.485 382 c HA 0.216 4.785 4.570 -0.000 0.000 0.278 382 c C 1.708 175.862 174.090 0.108 0.000 1.356 382 c CA -0.186 56.184 56.329 0.070 0.000 1.747 382 c CB -0.992 41.570 42.510 0.086 0.000 2.001 382 c HN 0.295 nan 8.230 nan 0.000 0.501 383 G N 0.199 109.059 108.800 0.100 0.000 2.248 383 G HA2 0.146 4.105 3.960 -0.000 0.000 0.260 383 G HA3 0.146 4.105 3.960 -0.000 0.000 0.260 383 G C -0.403 174.585 174.900 0.147 0.000 1.214 383 G CA 0.180 45.357 45.100 0.129 0.000 0.979 383 G HN 0.576 nan 8.290 nan 0.000 0.454 384 Y N 4.104 124.461 120.300 0.096 0.000 2.730 384 Y HA 0.089 4.639 4.550 -0.000 0.000 0.354 384 Y C 0.710 176.660 175.900 0.082 0.000 1.139 384 Y CA -0.456 57.707 58.100 0.105 0.000 1.516 384 Y CB -0.315 38.249 38.460 0.173 0.000 1.204 384 Y HN 0.616 nan 8.280 nan 0.000 0.520 385 N N 0.000 118.492 118.700 -0.347 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.850 53.050 -0.334 0.000 0.885 385 N CB 0.000 38.381 38.487 -0.177 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667