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 3n1c_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVRIYTLTLA PSLDSATITP QIYPEGKLRC TAPVFEPGGG GINVARAIAH DATA SEQUENCE LGGSATAIFP AGGATGEHLV SLLADENVPV ATVEAKDWTR QNLHVHVEAS DATA SEQUENCE GEQYRFVMPG AALNEDEFRQ LEEQVLEIES GAILVISGSL PPGVKLEKLT DATA SEQUENCE QLISAAQKQG IRCIVDSSGE ALSAALAIGN IELVKPNQKE LSALVNRELT DATA SEQUENCE QPDDVRKAAQ EIVNSGKAKR VVVSLGPQGA LGVDSENCIQ VVPPPVKSQS DATA SEQUENCE TVGAGDSMVG AMTLKLAENA SLEEMVRFGV AAGSAATLNQ GTRLCSHDDT DATA SEQUENCE QKIYAYLSR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 1.804 121.717 119.914 -0.002 0.000 3.036 2 V HA 0.650 4.755 4.120 -0.025 0.000 0.308 2 V C 0.077 176.166 176.094 -0.008 0.000 1.070 2 V CA -0.631 61.673 62.300 0.007 0.000 1.056 2 V CB 1.160 32.996 31.823 0.022 0.000 1.084 2 V HN 0.976 nan 8.190 nan 0.000 0.471 3 R N 1.716 122.213 120.500 -0.006 0.000 2.582 3 R HA 0.630 4.956 4.340 -0.025 0.000 0.271 3 R C -0.706 175.532 176.300 -0.104 0.000 1.078 3 R CA -0.308 55.743 56.100 -0.082 0.000 1.127 3 R CB 0.727 30.970 30.300 -0.096 0.000 1.038 3 R HN 0.706 nan 8.270 nan 0.000 0.500 4 I N 1.811 122.232 120.570 -0.249 0.000 2.509 4 I HA 0.346 4.502 4.170 -0.025 0.000 0.293 4 I C -0.958 174.936 176.117 -0.372 0.000 1.020 4 I CA -0.762 60.435 61.300 -0.172 0.000 1.088 4 I CB 1.332 39.279 38.000 -0.088 0.000 1.267 4 I HN 0.416 nan 8.210 nan 0.000 0.430 5 Y N 2.256 122.563 120.300 0.013 0.000 2.570 5 Y HA 0.659 5.191 4.550 -0.029 0.000 0.345 5 Y C 0.326 176.238 175.900 0.021 0.000 1.014 5 Y CA -0.812 57.297 58.100 0.016 0.000 1.063 5 Y CB 2.411 40.876 38.460 0.008 0.000 1.272 5 Y HN 0.540 nan 8.280 nan 0.000 0.477 6 T N -0.107 114.562 114.554 0.192 0.000 2.907 6 T HA 0.721 5.056 4.350 -0.025 0.000 0.292 6 T C -1.833 172.947 174.700 0.133 0.000 1.043 6 T CA -0.797 61.380 62.100 0.128 0.000 1.003 6 T CB 1.801 70.718 68.868 0.082 0.000 1.084 6 T HN 0.495 nan 8.240 nan 0.000 0.483 7 L N 1.745 123.027 121.223 0.098 0.000 2.376 7 L HA 0.710 5.035 4.340 -0.025 0.000 0.275 7 L C -0.739 176.186 176.870 0.092 0.000 0.987 7 L CA -0.121 54.775 54.840 0.093 0.000 0.828 7 L CB 2.100 44.191 42.059 0.054 0.000 1.249 7 L HN 0.958 nan 8.230 nan 0.000 0.409 8 T N 6.490 121.118 114.554 0.124 0.000 2.977 8 T HA 0.346 4.681 4.350 -0.025 0.000 0.346 8 T C 1.339 176.113 174.700 0.123 0.000 1.140 8 T CA -0.313 61.845 62.100 0.095 0.000 1.040 8 T CB 0.631 69.522 68.868 0.039 0.000 1.046 8 T HN 0.558 nan 8.240 nan 0.000 0.494 9 L N 1.195 122.484 121.223 0.109 0.000 2.291 9 L HA 0.203 4.528 4.340 -0.025 0.000 0.214 9 L C 1.568 178.506 176.870 0.114 0.000 1.120 9 L CA 0.537 55.456 54.840 0.131 0.000 0.799 9 L CB -0.041 42.109 42.059 0.153 0.000 0.925 9 L HN 0.601 nan 8.230 nan 0.000 0.446 10 A N 0.043 122.913 122.820 0.083 0.000 2.978 10 A HA 0.534 4.839 4.320 -0.025 0.000 0.341 10 A C -2.460 175.146 177.584 0.036 0.000 1.105 10 A CA -1.228 50.848 52.037 0.066 0.000 0.819 10 A CB -0.099 18.936 19.000 0.057 0.000 1.080 10 A HN -0.097 nan 8.150 nan 0.000 0.476 11 P HA 0.279 nan 4.420 nan 0.000 0.271 11 P C 0.049 177.337 177.300 -0.020 0.000 1.233 11 P CA 0.053 63.118 63.100 -0.059 0.000 0.789 11 P CB 0.914 32.550 31.700 -0.106 0.000 0.951 12 S N 0.778 116.451 115.700 -0.045 0.000 2.575 12 S HA 0.451 4.906 4.470 -0.025 0.000 0.278 12 S C -1.397 173.201 174.600 -0.004 0.000 1.139 12 S CA -0.710 57.495 58.200 0.008 0.000 0.954 12 S CB 0.257 63.482 63.200 0.043 0.000 1.054 12 S HN 0.281 nan 8.310 nan 0.000 0.483 13 L N 4.720 125.959 121.223 0.026 0.000 2.312 13 L HA 0.511 4.836 4.340 -0.025 0.000 0.287 13 L C -0.778 176.155 176.870 0.105 0.000 1.091 13 L CA 0.126 54.981 54.840 0.025 0.000 0.846 13 L CB 0.115 42.172 42.059 -0.003 0.000 1.219 13 L HN 0.572 nan 8.230 nan 0.000 0.439 14 D N 2.675 123.136 120.400 0.102 0.000 2.350 14 D HA 0.285 4.910 4.640 -0.025 0.000 0.249 14 D C -0.118 176.266 176.300 0.140 0.000 1.119 14 D CA 0.246 54.343 54.000 0.162 0.000 0.886 14 D CB 1.343 42.186 40.800 0.072 0.000 1.195 14 D HN 0.594 nan 8.370 nan 0.000 0.437 15 S N 0.276 116.055 115.700 0.131 0.000 2.473 15 S HA 0.758 5.213 4.470 -0.025 0.000 0.307 15 S C -0.551 174.038 174.600 -0.019 0.000 1.094 15 S CA -0.954 57.178 58.200 -0.114 0.000 1.070 15 S CB 1.831 64.910 63.200 -0.203 0.000 1.019 15 S HN 0.420 nan 8.310 nan 0.000 0.480 16 A N 2.439 125.190 122.820 -0.115 0.000 2.318 16 A HA 0.844 5.150 4.320 -0.025 0.000 0.324 16 A C 0.058 177.612 177.584 -0.050 0.000 1.170 16 A CA -0.689 51.334 52.037 -0.024 0.000 0.810 16 A CB 1.515 20.483 19.000 -0.052 0.000 1.198 16 A HN 0.955 nan 8.150 nan 0.000 0.484 17 T N 1.406 115.975 114.554 0.024 0.000 2.841 17 T HA 0.707 5.042 4.350 -0.025 0.000 0.296 17 T C -1.215 173.534 174.700 0.082 0.000 1.166 17 T CA -0.367 61.745 62.100 0.020 0.000 1.007 17 T CB 0.712 69.583 68.868 0.005 0.000 1.253 17 T HN 0.508 nan 8.240 nan 0.000 0.511 18 I N 1.669 122.284 120.570 0.075 0.000 2.608 18 I HA 0.557 4.712 4.170 -0.025 0.000 0.295 18 I C -0.289 175.870 176.117 0.071 0.000 1.049 18 I CA -0.751 60.620 61.300 0.118 0.000 1.063 18 I CB 2.462 40.542 38.000 0.133 0.000 1.248 18 I HN 0.517 nan 8.210 nan 0.000 0.424 19 T N 5.062 119.652 114.554 0.059 0.000 2.909 19 T HA 0.412 4.747 4.350 -0.025 0.000 0.299 19 T C -2.237 172.475 174.700 0.021 0.000 1.073 19 T CA -1.750 60.365 62.100 0.025 0.000 0.999 19 T CB 2.137 71.001 68.868 -0.006 0.000 1.098 19 T HN 0.209 nan 8.240 nan 0.000 0.477 20 P HA -0.017 nan 4.420 nan 0.000 0.215 20 P C -0.059 177.265 177.300 0.040 0.000 1.157 20 P CA 1.171 64.294 63.100 0.039 0.000 0.868 20 P CB 0.184 31.916 31.700 0.054 0.000 0.788 21 Q N -1.857 117.980 119.800 0.061 0.000 2.565 21 Q HA 0.603 4.928 4.340 -0.025 0.000 0.294 21 Q C -1.291 174.730 176.000 0.035 0.000 1.005 21 Q CA -1.050 54.805 55.803 0.086 0.000 0.771 21 Q CB 1.740 30.576 28.738 0.164 0.000 1.486 21 Q HN -0.069 nan 8.270 nan 0.000 0.422 22 I N 1.690 122.282 120.570 0.037 0.000 2.418 22 I HA 0.593 4.748 4.170 -0.025 0.000 0.287 22 I C -1.904 174.219 176.117 0.010 0.000 1.008 22 I CA -0.740 60.494 61.300 -0.109 0.000 1.104 22 I CB 1.118 38.979 38.000 -0.233 0.000 1.264 22 I HN 0.750 nan 8.210 nan 0.000 0.438 23 Y N 4.962 125.214 120.300 -0.079 0.000 2.581 23 Y HA 0.818 5.354 4.550 -0.024 0.000 0.337 23 Y C -3.015 172.848 175.900 -0.062 0.000 1.108 23 Y CA -2.520 55.544 58.100 -0.062 0.000 1.033 23 Y CB 0.067 38.504 38.460 -0.039 0.000 1.318 23 Y HN 0.306 nan 8.280 nan 0.000 0.459 24 P HA 0.339 nan 4.420 nan 0.000 0.274 24 P C -0.237 177.093 177.300 0.051 0.000 1.256 24 P CA 0.178 63.284 63.100 0.010 0.000 0.795 24 P CB 0.973 32.689 31.700 0.027 0.000 1.038 25 E N -1.567 118.630 120.200 -0.006 0.000 5.003 25 E HA -0.185 4.150 4.350 -0.025 0.000 0.166 25 E C 0.977 177.584 176.600 0.012 0.000 1.244 25 E CA 2.262 58.669 56.400 0.012 0.000 2.281 25 E CB -2.156 27.571 29.700 0.045 0.000 1.825 25 E HN 0.673 nan 8.360 nan 0.000 0.420 26 G N 0.624 109.460 108.800 0.060 0.000 2.569 26 G HA2 0.364 4.310 3.960 -0.025 0.000 0.249 26 G HA3 0.364 4.310 3.960 -0.025 0.000 0.249 26 G C -0.556 174.288 174.900 -0.093 0.000 1.216 26 G CA -0.186 44.962 45.100 0.080 0.000 0.845 26 G HN 0.015 nan 8.290 nan 0.000 0.568 27 K N 0.981 121.356 120.400 -0.043 0.000 2.363 27 K HA 0.135 4.440 4.320 -0.025 0.000 0.289 27 K C -0.160 176.365 176.600 -0.125 0.000 1.063 27 K CA 0.122 56.362 56.287 -0.079 0.000 0.967 27 K CB 0.653 33.134 32.500 -0.032 0.000 0.987 27 K HN 0.241 nan 8.250 nan 0.000 0.473 28 L N 4.983 126.088 121.223 -0.197 0.000 2.283 28 L HA 0.224 4.550 4.340 -0.025 0.000 0.287 28 L C 0.516 177.326 176.870 -0.100 0.000 1.073 28 L CA -0.731 53.986 54.840 -0.206 0.000 0.822 28 L CB 0.319 42.213 42.059 -0.275 0.000 1.186 28 L HN 0.298 nan 8.230 nan 0.000 0.436 29 R N 2.469 122.936 120.500 -0.055 0.000 2.351 29 R HA 0.237 4.562 4.340 -0.025 0.000 0.318 29 R C -0.701 175.590 176.300 -0.015 0.000 1.055 29 R CA -0.168 55.918 56.100 -0.023 0.000 0.968 29 R CB 0.389 30.689 30.300 0.000 0.000 0.974 29 R HN 0.577 nan 8.270 nan 0.000 0.439 30 C N 1.836 121.127 119.300 -0.014 0.000 2.435 30 C HA 0.418 4.863 4.460 -0.025 0.000 0.333 30 C C 1.060 176.053 174.990 0.004 0.000 1.202 30 C CA -0.792 58.225 59.018 -0.002 0.000 1.830 30 C CB 1.558 29.295 27.740 -0.006 0.000 2.326 30 C HN 0.834 nan 8.230 nan 0.000 0.507 31 T N 0.417 114.978 114.554 0.011 0.000 2.802 31 T HA 0.442 4.777 4.350 -0.025 0.000 0.305 31 T C 0.365 175.062 174.700 -0.004 0.000 1.053 31 T CA -0.263 61.842 62.100 0.008 0.000 1.058 31 T CB 0.387 69.263 68.868 0.013 0.000 0.988 31 T HN 1.112 nan 8.240 nan 0.000 0.539 32 A N 2.765 125.585 122.820 -0.000 0.000 2.548 32 A HA 0.423 4.729 4.320 -0.025 0.000 0.247 32 A C -1.905 175.647 177.584 -0.055 0.000 1.067 32 A CA -1.063 50.972 52.037 -0.003 0.000 0.757 32 A CB -1.137 17.877 19.000 0.023 0.000 0.996 32 A HN 0.736 nan 8.150 nan 0.000 0.504 33 P HA 0.279 nan 4.420 nan 0.000 0.269 33 P C -0.682 176.363 177.300 -0.426 0.000 1.209 33 P CA -0.138 62.775 63.100 -0.310 0.000 0.776 33 P CB 0.679 32.092 31.700 -0.478 0.000 0.876 34 V N 3.675 123.351 119.914 -0.397 0.000 2.513 34 V HA 0.392 4.497 4.120 -0.025 0.000 0.299 34 V C -0.213 175.644 176.094 -0.395 0.000 1.035 34 V CA -0.338 61.794 62.300 -0.280 0.000 0.889 34 V CB 0.735 32.498 31.823 -0.100 0.000 0.988 34 V HN 0.347 nan 8.190 nan 0.000 0.440 35 F N 2.776 122.734 119.950 0.013 0.000 2.421 35 F HA 0.618 5.136 4.527 -0.015 0.000 0.337 35 F C 0.590 176.358 175.800 -0.053 0.000 1.105 35 F CA -0.443 57.523 58.000 -0.056 0.000 1.049 35 F CB 1.421 40.308 39.000 -0.188 0.000 1.139 35 F HN 0.381 nan 8.300 nan 0.000 0.479 36 E N 2.836 123.091 120.200 0.092 0.000 2.293 36 E HA 0.342 4.677 4.350 -0.025 0.000 0.270 36 E C -2.820 173.780 176.600 0.000 0.000 0.879 36 E CA -2.317 54.102 56.400 0.031 0.000 0.756 36 E CB 2.123 31.809 29.700 -0.023 0.000 1.208 36 E HN 0.161 nan 8.360 nan 0.000 0.428 37 P HA 0.206 nan 4.420 nan 0.000 0.271 37 P C -0.332 176.914 177.300 -0.090 0.000 1.220 37 P CA 0.033 63.093 63.100 -0.068 0.000 0.768 37 P CB 0.809 32.468 31.700 -0.068 0.000 0.848 38 G N 0.791 109.527 108.800 -0.107 0.000 2.949 38 G HA2 0.752 4.697 3.960 -0.025 0.000 0.285 38 G HA3 0.752 4.697 3.960 -0.025 0.000 0.285 38 G C -0.623 174.213 174.900 -0.106 0.000 1.395 38 G CA -0.710 44.337 45.100 -0.087 0.000 0.901 38 G HN 0.745 nan 8.290 nan 0.000 0.519 39 G N -2.148 106.614 108.800 -0.062 0.000 2.697 39 G HA2 0.405 4.350 3.960 -0.025 0.000 0.686 39 G HA3 0.405 4.350 3.960 -0.025 0.000 0.686 39 G C 0.994 175.860 174.900 -0.056 0.000 1.179 39 G CA 0.271 45.338 45.100 -0.054 0.000 0.765 39 G HN 1.836 nan 8.290 nan 0.000 0.649 40 G N 0.592 109.375 108.800 -0.028 0.000 2.679 40 G HA2 0.120 4.065 3.960 -0.025 0.000 0.217 40 G HA3 0.120 4.065 3.960 -0.025 0.000 0.217 40 G C 2.066 176.948 174.900 -0.029 0.000 1.267 40 G CA 2.390 47.476 45.100 -0.022 0.000 0.799 40 G HN 2.078 nan 8.290 nan 0.000 0.606 41 G N 0.376 109.169 108.800 -0.012 0.000 2.432 41 G HA2 -0.109 3.836 3.960 -0.025 0.000 0.219 41 G HA3 -0.109 3.836 3.960 -0.025 0.000 0.219 41 G C 1.817 176.703 174.900 -0.022 0.000 1.135 41 G CA 0.791 45.892 45.100 0.002 0.000 0.767 41 G HN 0.469 nan 8.290 nan 0.000 0.550 42 I N 0.818 121.344 120.570 -0.073 0.000 2.252 42 I HA -0.149 4.006 4.170 -0.025 0.000 0.245 42 I C 2.435 178.487 176.117 -0.108 0.000 1.102 42 I CA 0.722 61.945 61.300 -0.127 0.000 1.385 42 I CB -0.146 37.690 38.000 -0.273 0.000 1.064 42 I HN 0.058 nan 8.210 nan 0.000 0.414 43 N N 0.423 119.061 118.700 -0.104 0.000 2.166 43 N HA -0.122 4.603 4.740 -0.025 0.000 0.186 43 N C 1.901 177.341 175.510 -0.117 0.000 1.019 43 N CA 1.057 54.038 53.050 -0.114 0.000 0.856 43 N CB -0.413 38.015 38.487 -0.098 0.000 0.993 43 N HN 0.160 nan 8.380 nan 0.000 0.426 44 V N 1.430 121.296 119.914 -0.079 0.000 2.295 44 V HA -0.193 3.913 4.120 -0.025 0.000 0.246 44 V C 2.374 178.427 176.094 -0.069 0.000 1.049 44 V CA 1.851 64.111 62.300 -0.066 0.000 1.024 44 V CB -0.933 30.871 31.823 -0.030 0.000 0.648 44 V HN 0.298 nan 8.190 nan 0.000 0.447 45 A N -0.325 122.463 122.820 -0.053 0.000 1.969 45 A HA -0.181 4.124 4.320 -0.025 0.000 0.218 45 A C 2.369 179.909 177.584 -0.073 0.000 1.169 45 A CA 1.532 53.545 52.037 -0.040 0.000 0.635 45 A CB -0.424 18.575 19.000 -0.002 0.000 0.810 45 A HN 0.515 nan 8.150 nan 0.000 0.445 46 R N -0.512 119.911 120.500 -0.129 0.000 2.066 46 R HA -0.029 4.296 4.340 -0.025 0.000 0.232 46 R C 2.531 178.568 176.300 -0.438 0.000 1.131 46 R CA 1.148 57.110 56.100 -0.230 0.000 0.955 46 R CB -0.461 29.685 30.300 -0.256 0.000 0.851 46 R HN 0.489 nan 8.270 nan 0.000 0.432 47 A N 1.409 124.009 122.820 -0.367 0.000 1.883 47 A HA -0.169 4.136 4.320 -0.025 0.000 0.217 47 A C 2.161 179.671 177.584 -0.125 0.000 1.186 47 A CA 1.356 53.206 52.037 -0.311 0.000 0.624 47 A CB -0.576 18.308 19.000 -0.194 0.000 0.822 47 A HN 0.198 nan 8.150 nan 0.000 0.444 48 I N -0.340 120.186 120.570 -0.073 0.000 2.286 48 I HA -0.294 3.861 4.170 -0.025 0.000 0.248 48 I C 2.944 179.086 176.117 0.042 0.000 1.115 48 I CA 1.015 62.316 61.300 0.002 0.000 1.392 48 I CB -0.333 37.664 38.000 -0.005 0.000 1.065 48 I HN 0.382 nan 8.210 nan 0.000 0.418 49 A N 0.077 122.916 122.820 0.032 0.000 1.898 49 A HA -0.234 4.072 4.320 -0.025 0.000 0.216 49 A C 2.123 179.820 177.584 0.188 0.000 1.181 49 A CA 1.504 53.597 52.037 0.093 0.000 0.620 49 A CB -1.156 17.902 19.000 0.097 0.000 0.819 49 A HN 0.473 nan 8.150 nan 0.000 0.442 50 H N -0.647 118.439 119.070 0.028 0.000 2.422 50 H HA -0.027 4.513 4.556 -0.027 0.000 0.298 50 H C 1.169 176.566 175.328 0.114 0.000 1.098 50 H CA 1.120 57.197 56.048 0.047 0.000 1.315 50 H CB -0.091 29.685 29.762 0.025 0.000 1.382 50 H HN 0.359 nan 8.280 nan 0.000 0.523 51 L N -0.141 121.231 121.223 0.248 0.000 2.629 51 L HA 0.156 4.482 4.340 -0.025 0.000 0.230 51 L C 1.373 178.413 176.870 0.284 0.000 1.151 51 L CA 0.364 55.374 54.840 0.283 0.000 0.924 51 L CB 0.510 42.692 42.059 0.206 0.000 1.137 51 L HN 0.452 nan 8.230 nan 0.000 0.457 52 G N -0.228 108.682 108.800 0.183 0.000 2.157 52 G HA2 -0.212 3.733 3.960 -0.025 0.000 0.248 52 G HA3 -0.212 3.733 3.960 -0.025 0.000 0.248 52 G C 0.456 175.397 174.900 0.069 0.000 0.979 52 G CA -0.137 45.025 45.100 0.104 0.000 0.650 52 G HN 0.517 nan 8.290 nan 0.000 0.529 53 G N -0.971 107.871 108.800 0.071 0.000 2.642 53 G HA2 0.714 4.659 3.960 -0.025 0.000 0.291 53 G HA3 0.714 4.659 3.960 -0.025 0.000 0.291 53 G C -0.251 174.657 174.900 0.013 0.000 1.345 53 G CA 0.450 45.571 45.100 0.034 0.000 1.043 53 G HN 1.222 nan 8.290 nan 0.000 0.528 54 S N -1.483 114.207 115.700 -0.016 0.000 2.614 54 S HA 0.677 5.132 4.470 -0.025 0.000 0.288 54 S C -0.668 173.885 174.600 -0.079 0.000 1.137 54 S CA -0.128 58.049 58.200 -0.037 0.000 0.992 54 S CB 1.052 64.225 63.200 -0.044 0.000 1.026 54 S HN 1.506 nan 8.310 nan 0.000 0.486 55 A N 3.591 126.367 122.820 -0.075 0.000 2.381 55 A HA 0.688 4.993 4.320 -0.025 0.000 0.299 55 A C -0.277 177.257 177.584 -0.083 0.000 1.049 55 A CA -0.644 51.326 52.037 -0.112 0.000 0.715 55 A CB 1.297 20.261 19.000 -0.060 0.000 1.222 55 A HN 0.643 nan 8.150 nan 0.000 0.428 56 T N 2.476 116.939 114.554 -0.150 0.000 2.761 56 T HA 0.491 4.826 4.350 -0.025 0.000 0.296 56 T C 0.513 175.284 174.700 0.119 0.000 0.934 56 T CA 0.471 62.566 62.100 -0.008 0.000 1.091 56 T CB 0.850 69.727 68.868 0.016 0.000 0.896 56 T HN 1.062 nan 8.240 nan 0.000 0.515 57 A N 4.741 127.657 122.820 0.160 0.000 2.309 57 A HA 0.606 4.912 4.320 -0.025 0.000 0.290 57 A C 0.041 177.807 177.584 0.303 0.000 1.206 57 A CA -0.615 51.576 52.037 0.257 0.000 0.850 57 A CB -0.135 19.045 19.000 0.300 0.000 1.118 57 A HN 0.887 nan 8.150 nan 0.000 0.523 58 I N 3.497 124.219 120.570 0.253 0.000 2.354 58 I HA 0.633 4.788 4.170 -0.025 0.000 0.292 58 I C -0.589 175.655 176.117 0.213 0.000 0.989 58 I CA -0.276 61.085 61.300 0.102 0.000 1.188 58 I CB 0.873 38.898 38.000 0.043 0.000 1.342 58 I HN 0.726 nan 8.210 nan 0.000 0.457 59 F N 5.419 125.367 119.950 -0.003 0.000 2.744 59 F HA 0.633 5.142 4.527 -0.031 0.000 0.311 59 F C -3.279 172.517 175.800 -0.006 0.000 1.144 59 F CA -2.641 55.358 58.000 -0.002 0.000 0.938 59 F CB 0.754 39.759 39.000 0.009 0.000 1.292 59 F HN 0.063 nan 8.300 nan 0.000 0.444 60 P HA 0.518 nan 4.420 nan 0.000 0.280 60 P C -1.228 176.210 177.300 0.230 0.000 1.244 60 P CA -0.176 62.993 63.100 0.115 0.000 0.784 60 P CB 1.494 33.265 31.700 0.119 0.000 0.913 61 A N 2.722 125.605 122.820 0.105 0.000 2.343 61 A HA 0.768 5.074 4.320 -0.025 0.000 0.308 61 A C -0.205 177.380 177.584 0.001 0.000 1.092 61 A CA -0.592 51.518 52.037 0.122 0.000 0.751 61 A CB 1.290 20.369 19.000 0.131 0.000 1.203 61 A HN 0.553 nan 8.150 nan 0.000 0.452 62 G N 0.600 109.377 108.800 -0.039 0.000 2.542 62 G HA2 0.742 4.687 3.960 -0.025 0.000 0.311 62 G HA3 0.742 4.687 3.960 -0.025 0.000 0.311 62 G C 0.342 174.958 174.900 -0.474 0.000 1.298 62 G CA 0.254 45.263 45.100 -0.152 0.000 0.973 62 G HN 2.216 nan 8.290 nan 0.000 0.487 63 G N 0.227 108.537 108.800 -0.816 0.000 2.692 63 G HA2 0.204 4.150 3.960 -0.025 0.000 0.248 63 G HA3 0.204 4.150 3.960 -0.025 0.000 0.248 63 G C 1.370 175.538 174.900 -1.221 0.000 1.340 63 G CA 0.574 44.585 45.100 -1.816 0.000 0.896 63 G HN 1.899 nan 8.290 nan 0.000 0.570 64 A N -1.569 120.310 122.820 -1.568 0.000 1.969 64 A HA 0.150 4.455 4.320 -0.025 0.000 0.218 64 A C 2.747 180.167 177.584 -0.274 0.000 1.169 64 A CA 3.322 55.019 52.037 -0.567 0.000 0.635 64 A CB -1.111 17.772 19.000 -0.195 0.000 0.810 64 A HN 2.213 nan 8.150 nan 0.000 0.445 65 T N -2.406 112.007 114.554 -0.235 0.000 2.746 65 T HA -0.007 4.328 4.350 -0.025 0.000 0.267 65 T C 1.924 176.594 174.700 -0.051 0.000 1.039 65 T CA 1.494 63.579 62.100 -0.025 0.000 1.142 65 T CB -0.950 67.987 68.868 0.115 0.000 0.866 65 T HN 0.393 nan 8.240 nan 0.000 0.444 66 G N 1.531 110.250 108.800 -0.134 0.000 2.418 66 G HA2 -0.155 3.790 3.960 -0.025 0.000 0.217 66 G HA3 -0.155 3.790 3.960 -0.025 0.000 0.217 66 G C 1.505 176.397 174.900 -0.012 0.000 1.158 66 G CA 0.732 45.802 45.100 -0.050 0.000 0.771 66 G HN 0.636 nan 8.290 nan 0.000 0.545 67 E N -0.456 119.692 120.200 -0.086 0.000 2.077 67 E HA -0.161 4.174 4.350 -0.025 0.000 0.193 67 E C 2.288 178.902 176.600 0.023 0.000 0.989 67 E CA 0.877 57.248 56.400 -0.049 0.000 0.800 67 E CB -0.237 29.399 29.700 -0.107 0.000 0.746 67 E HN 0.415 nan 8.360 nan 0.000 0.452 68 H N 1.135 120.146 119.070 -0.098 0.000 2.353 68 H HA -0.113 4.427 4.556 -0.027 0.000 0.300 68 H C 2.152 177.451 175.328 -0.047 0.000 1.090 68 H CA 1.286 57.275 56.048 -0.099 0.000 1.327 68 H CB -0.278 29.379 29.762 -0.175 0.000 1.383 68 H HN 0.145 nan 8.280 nan 0.000 0.508 69 L N 0.393 121.685 121.223 0.114 0.000 2.012 69 L HA -0.144 4.181 4.340 -0.025 0.000 0.210 69 L C 2.523 179.459 176.870 0.111 0.000 1.073 69 L CA 1.515 56.385 54.840 0.050 0.000 0.748 69 L CB -0.990 41.070 42.059 0.002 0.000 0.891 69 L HN 0.113 nan 8.230 nan 0.000 0.431 70 V N -0.721 119.289 119.914 0.159 0.000 2.343 70 V HA -0.257 3.848 4.120 -0.025 0.000 0.247 70 V C 2.572 178.737 176.094 0.119 0.000 1.051 70 V CA 1.834 64.245 62.300 0.185 0.000 1.036 70 V CB -0.833 31.070 31.823 0.134 0.000 0.654 70 V HN 0.537 nan 8.190 nan 0.000 0.451 71 S N 0.145 115.900 115.700 0.092 0.000 2.368 71 S HA -0.111 4.344 4.470 -0.025 0.000 0.225 71 S C 1.911 176.563 174.600 0.086 0.000 1.030 71 S CA 1.449 59.686 58.200 0.062 0.000 0.999 71 S CB -0.363 62.843 63.200 0.011 0.000 0.844 71 S HN 0.469 nan 8.310 nan 0.000 0.459 72 L N 0.940 122.242 121.223 0.132 0.000 2.083 72 L HA -0.069 4.256 4.340 -0.025 0.000 0.209 72 L C 2.214 179.136 176.870 0.086 0.000 1.083 72 L CA 0.942 55.854 54.840 0.120 0.000 0.752 72 L CB -0.504 41.637 42.059 0.137 0.000 0.899 72 L HN 0.277 nan 8.230 nan 0.000 0.433 73 L N -0.659 120.614 121.223 0.084 0.000 2.093 73 L HA -0.181 4.144 4.340 -0.025 0.000 0.208 73 L C 2.863 179.778 176.870 0.076 0.000 1.085 73 L CA 1.003 55.891 54.840 0.080 0.000 0.755 73 L CB -0.664 41.463 42.059 0.113 0.000 0.904 73 L HN 0.247 nan 8.230 nan 0.000 0.435 74 A N 0.025 122.888 122.820 0.072 0.000 1.908 74 A HA -0.249 4.056 4.320 -0.025 0.000 0.218 74 A C 1.851 179.461 177.584 0.044 0.000 1.181 74 A CA 2.093 54.161 52.037 0.052 0.000 0.627 74 A CB -0.540 18.484 19.000 0.041 0.000 0.818 74 A HN 0.367 nan 8.150 nan 0.000 0.445 75 D N -0.134 120.295 120.400 0.049 0.000 2.264 75 D HA -0.074 4.551 4.640 -0.025 0.000 0.208 75 D C 1.287 177.614 176.300 0.045 0.000 0.966 75 D CA 1.017 55.043 54.000 0.043 0.000 0.864 75 D CB -0.222 40.608 40.800 0.050 0.000 0.933 75 D HN 0.681 nan 8.370 nan 0.000 0.499 76 E N 0.289 120.525 120.200 0.059 0.000 2.476 76 E HA 0.055 4.390 4.350 -0.025 0.000 0.196 76 E C -0.267 176.375 176.600 0.069 0.000 1.029 76 E CA -0.223 56.221 56.400 0.075 0.000 0.896 76 E CB 0.161 29.927 29.700 0.111 0.000 1.012 76 E HN 0.066 nan 8.360 nan 0.000 0.475 77 N N 0.405 119.134 118.700 0.049 0.000 2.735 77 N HA -0.142 4.583 4.740 -0.025 0.000 0.248 77 N C -0.921 174.615 175.510 0.042 0.000 1.083 77 N CA 0.566 53.639 53.050 0.039 0.000 0.703 77 N CB -1.630 36.875 38.487 0.029 0.000 1.005 77 N HN -0.000 nan 8.380 nan 0.000 0.550 78 V N 1.149 121.094 119.914 0.051 0.000 2.333 78 V HA 0.317 4.422 4.120 -0.025 0.000 0.274 78 V C -1.774 174.355 176.094 0.058 0.000 1.028 78 V CA -1.328 61.002 62.300 0.050 0.000 0.851 78 V CB 1.485 33.341 31.823 0.055 0.000 1.000 78 V HN -0.040 nan 8.190 nan 0.000 0.456 79 P HA 0.279 nan 4.420 nan 0.000 0.271 79 P C -0.629 176.714 177.300 0.072 0.000 1.216 79 P CA 0.080 63.204 63.100 0.039 0.000 0.776 79 P CB 0.953 32.658 31.700 0.010 0.000 0.881 80 V N -0.787 119.165 119.914 0.064 0.000 3.001 80 V HA 0.960 5.065 4.120 -0.025 0.000 0.314 80 V C -1.067 175.005 176.094 -0.037 0.000 1.099 80 V CA -1.470 60.866 62.300 0.060 0.000 0.989 80 V CB 1.945 33.821 31.823 0.088 0.000 1.040 80 V HN 0.584 nan 8.190 nan 0.000 0.434 81 A N 2.225 124.973 122.820 -0.121 0.000 2.457 81 A HA 0.832 5.137 4.320 -0.025 0.000 0.283 81 A C -0.067 177.311 177.584 -0.343 0.000 1.166 81 A CA 0.050 51.990 52.037 -0.160 0.000 0.740 81 A CB 0.884 19.845 19.000 -0.065 0.000 1.181 81 A HN 1.668 nan 8.150 nan 0.000 0.446 82 T N -0.965 113.360 114.554 -0.382 0.000 2.945 82 T HA 0.750 5.085 4.350 -0.025 0.000 0.286 82 T C -0.483 174.053 174.700 -0.272 0.000 1.025 82 T CA -0.735 61.061 62.100 -0.508 0.000 1.039 82 T CB 1.604 70.139 68.868 -0.554 0.000 1.068 82 T HN 0.563 nan 8.240 nan 0.000 0.497 83 V N 2.005 121.783 119.914 -0.226 0.000 2.495 83 V HA 0.415 4.520 4.120 -0.025 0.000 0.298 83 V C 0.150 176.193 176.094 -0.086 0.000 1.031 83 V CA -0.912 61.314 62.300 -0.124 0.000 0.871 83 V CB 1.630 33.398 31.823 -0.091 0.000 0.988 83 V HN 0.924 nan 8.190 nan 0.000 0.432 84 E N 2.876 123.036 120.200 -0.065 0.000 2.344 84 E HA 0.516 4.852 4.350 -0.025 0.000 0.270 84 E C -0.191 176.399 176.600 -0.016 0.000 1.021 84 E CA 0.073 56.445 56.400 -0.047 0.000 0.887 84 E CB 1.632 31.305 29.700 -0.044 0.000 0.997 84 E HN 0.810 nan 8.360 nan 0.000 0.429 85 A N 4.523 127.341 122.820 -0.003 0.000 2.374 85 A HA 0.371 4.676 4.320 -0.025 0.000 0.317 85 A C 0.871 178.483 177.584 0.046 0.000 1.094 85 A CA -0.631 51.425 52.037 0.032 0.000 0.765 85 A CB 1.143 20.176 19.000 0.055 0.000 1.268 85 A HN 0.508 nan 8.150 nan 0.000 0.438 86 K N 0.503 120.947 120.400 0.074 0.000 2.001 86 K HA -0.075 4.231 4.320 -0.025 0.000 0.208 86 K C 0.133 176.844 176.600 0.185 0.000 1.048 86 K CA 1.083 57.435 56.287 0.109 0.000 0.932 86 K CB -0.236 32.320 32.500 0.092 0.000 0.715 86 K HN 0.808 nan 8.250 nan 0.000 0.437 87 D N -0.151 120.350 120.400 0.169 0.000 2.424 87 D HA -0.033 4.592 4.640 -0.025 0.000 0.244 87 D C -0.590 175.889 176.300 0.299 0.000 1.134 87 D CA -0.145 53.991 54.000 0.225 0.000 0.881 87 D CB 0.364 41.253 40.800 0.148 0.000 1.191 87 D HN -0.131 nan 8.370 nan 0.000 0.445 88 W N 2.223 123.545 121.300 0.036 0.000 2.216 88 W HA 0.139 4.802 4.660 0.006 0.000 0.326 88 W C 0.866 177.413 176.519 0.046 0.000 1.319 88 W CA -0.470 56.899 57.345 0.040 0.000 1.213 88 W CB -0.090 29.390 29.460 0.033 0.000 1.171 88 W HN 0.191 nan 8.180 nan 0.000 0.557 89 T N 4.848 119.508 114.554 0.176 0.000 2.923 89 T HA 0.005 4.340 4.350 -0.025 0.000 0.304 89 T C 0.648 175.444 174.700 0.160 0.000 1.044 89 T CA -0.100 62.078 62.100 0.130 0.000 1.141 89 T CB -0.032 68.877 68.868 0.068 0.000 1.023 89 T HN 0.354 nan 8.240 nan 0.000 0.533 90 R N 2.918 123.493 120.500 0.124 0.000 2.679 90 R HA 0.296 4.622 4.340 -0.025 0.000 0.269 90 R C -0.363 176.003 176.300 0.109 0.000 1.076 90 R CA -0.506 55.663 56.100 0.115 0.000 1.160 90 R CB 0.574 30.927 30.300 0.088 0.000 1.054 90 R HN 0.565 nan 8.270 nan 0.000 0.507 91 Q N 1.545 121.413 119.800 0.113 0.000 2.357 91 Q HA 0.293 4.618 4.340 -0.025 0.000 0.266 91 Q C -1.257 174.805 176.000 0.104 0.000 1.021 91 Q CA -0.907 54.970 55.803 0.123 0.000 0.784 91 Q CB 1.970 30.799 28.738 0.151 0.000 1.243 91 Q HN 0.532 nan 8.270 nan 0.000 0.465 92 N N 2.013 120.777 118.700 0.106 0.000 2.473 92 N HA 0.379 5.104 4.740 -0.025 0.000 0.291 92 N C -1.230 174.308 175.510 0.046 0.000 1.083 92 N CA -0.539 52.545 53.050 0.057 0.000 0.951 92 N CB 1.252 39.764 38.487 0.041 0.000 1.164 92 N HN 0.400 nan 8.380 nan 0.000 0.480 93 L N 2.581 123.800 121.223 -0.007 0.000 2.296 93 L HA 0.382 4.707 4.340 -0.025 0.000 0.286 93 L C -1.029 175.794 176.870 -0.078 0.000 1.023 93 L CA -0.460 54.414 54.840 0.056 0.000 0.812 93 L CB 0.418 42.556 42.059 0.131 0.000 1.223 93 L HN 0.538 nan 8.230 nan 0.000 0.421 94 H N 3.770 122.902 119.070 0.103 0.000 2.551 94 H HA 0.591 5.132 4.556 -0.026 0.000 0.321 94 H C -0.869 174.521 175.328 0.104 0.000 1.028 94 H CA -0.608 55.485 56.048 0.074 0.000 1.215 94 H CB 1.546 31.320 29.762 0.020 0.000 1.414 94 H HN 0.364 nan 8.280 nan 0.000 0.480 95 V N 3.266 123.318 119.914 0.231 0.000 2.357 95 V HA 0.117 4.223 4.120 -0.025 0.000 0.284 95 V C -0.204 176.029 176.094 0.232 0.000 1.018 95 V CA -0.775 61.660 62.300 0.226 0.000 0.841 95 V CB 0.684 32.664 31.823 0.262 0.000 0.991 95 V HN 0.797 nan 8.190 nan 0.000 0.437 96 H N 4.272 123.406 119.070 0.106 0.000 2.562 96 H HA 0.586 5.128 4.556 -0.025 0.000 0.314 96 H C -0.771 174.614 175.328 0.095 0.000 1.079 96 H CA -0.347 55.751 56.048 0.083 0.000 1.349 96 H CB 1.477 31.264 29.762 0.042 0.000 1.432 96 H HN 0.429 nan 8.280 nan 0.000 0.479 97 V N 6.515 126.186 119.914 -0.404 0.000 2.350 97 V HA 0.057 4.162 4.120 -0.025 0.000 0.276 97 V C 1.117 176.970 176.094 -0.402 0.000 1.028 97 V CA -0.368 61.786 62.300 -0.244 0.000 0.860 97 V CB 1.186 33.004 31.823 -0.009 0.000 0.990 97 V HN 0.969 nan 8.190 nan 0.000 0.453 98 E N 3.742 123.831 120.200 -0.185 0.000 2.058 98 E HA -0.230 4.105 4.350 -0.025 0.000 0.194 98 E C 2.224 178.803 176.600 -0.034 0.000 0.997 98 E CA 1.575 57.939 56.400 -0.061 0.000 0.801 98 E CB -0.034 29.688 29.700 0.037 0.000 0.746 98 E HN 0.867 nan 8.360 nan 0.000 0.450 99 A N 1.056 123.867 122.820 -0.016 0.000 1.972 99 A HA -0.190 4.115 4.320 -0.025 0.000 0.219 99 A C 2.263 179.849 177.584 0.003 0.000 1.169 99 A CA 2.078 54.120 52.037 0.008 0.000 0.635 99 A CB -0.335 18.681 19.000 0.026 0.000 0.810 99 A HN 0.337 nan 8.150 nan 0.000 0.446 100 S N -3.182 112.509 115.700 -0.015 0.000 2.497 100 S HA 0.409 4.864 4.470 -0.025 0.000 0.218 100 S C 1.467 176.051 174.600 -0.027 0.000 1.023 100 S CA 1.120 59.317 58.200 -0.005 0.000 0.913 100 S CB -0.014 63.202 63.200 0.027 0.000 0.800 100 S HN 1.907 nan 8.310 nan 0.000 0.505 101 G N 1.176 109.923 108.800 -0.088 0.000 2.143 101 G HA2 -0.234 3.712 3.960 -0.025 0.000 0.248 101 G HA3 -0.234 3.712 3.960 -0.025 0.000 0.248 101 G C -0.253 174.624 174.900 -0.038 0.000 0.991 101 G CA 0.370 45.447 45.100 -0.037 0.000 0.689 101 G HN 0.622 nan 8.290 nan 0.000 0.522 102 E N -0.567 119.556 120.200 -0.127 0.000 2.232 102 E HA 0.637 4.972 4.350 -0.025 0.000 0.265 102 E C -0.083 176.436 176.600 -0.136 0.000 1.001 102 E CA -0.689 55.635 56.400 -0.127 0.000 0.870 102 E CB 0.770 30.360 29.700 -0.184 0.000 1.175 102 E HN 0.290 nan 8.360 nan 0.000 0.407 103 Q N 0.556 120.244 119.800 -0.186 0.000 2.345 103 Q HA 0.434 4.759 4.340 -0.025 0.000 0.268 103 Q C -1.589 174.176 176.000 -0.391 0.000 1.054 103 Q CA -0.480 55.257 55.803 -0.109 0.000 0.835 103 Q CB 1.470 30.216 28.738 0.013 0.000 1.339 103 Q HN 0.383 nan 8.270 nan 0.000 0.447 104 Y N 0.301 120.543 120.300 -0.096 0.000 2.376 104 Y HA 0.563 5.097 4.550 -0.025 0.000 0.340 104 Y C -0.392 175.217 175.900 -0.485 0.000 0.965 104 Y CA -0.825 57.096 58.100 -0.298 0.000 1.078 104 Y CB 1.832 40.133 38.460 -0.265 0.000 1.193 104 Y HN 0.294 nan 8.280 nan 0.000 0.452 105 R N 3.859 124.027 120.500 -0.554 0.000 2.435 105 R HA 0.413 4.738 4.340 -0.025 0.000 0.308 105 R C -1.876 174.035 176.300 -0.649 0.000 0.975 105 R CA -0.643 55.139 56.100 -0.529 0.000 0.867 105 R CB 1.137 31.289 30.300 -0.247 0.000 1.171 105 R HN 0.498 nan 8.270 nan 0.000 0.470 106 F N 2.325 122.167 119.950 -0.180 0.000 2.350 106 F HA 0.268 4.779 4.527 -0.026 0.000 0.365 106 F C 0.391 176.111 175.800 -0.133 0.000 1.122 106 F CA -0.971 56.962 58.000 -0.112 0.000 1.139 106 F CB 1.400 40.354 39.000 -0.077 0.000 1.220 106 F HN 0.074 nan 8.300 nan 0.000 0.499 107 V N 5.544 125.476 119.914 0.029 0.000 2.311 107 V HA 0.272 4.377 4.120 -0.025 0.000 0.275 107 V C 0.392 176.513 176.094 0.045 0.000 1.022 107 V CA -0.758 61.548 62.300 0.010 0.000 0.830 107 V CB 0.698 32.516 31.823 -0.007 0.000 1.012 107 V HN 0.612 nan 8.190 nan 0.000 0.452 108 M N 5.737 125.367 119.600 0.050 0.000 2.163 108 M HA 0.428 4.893 4.480 -0.025 0.000 0.305 108 M C -2.256 174.071 176.300 0.045 0.000 1.166 108 M CA -2.496 52.834 55.300 0.050 0.000 1.132 108 M CB -0.459 32.173 32.600 0.053 0.000 1.413 108 M HN 0.225 nan 8.290 nan 0.000 0.478 109 P HA 0.182 nan 4.420 nan 0.000 0.271 109 P C 0.110 177.440 177.300 0.051 0.000 1.216 109 P CA -0.137 62.988 63.100 0.042 0.000 0.776 109 P CB 0.183 31.905 31.700 0.037 0.000 0.881 110 G N 1.848 110.678 108.800 0.051 0.000 2.559 110 G HA2 0.348 4.293 3.960 -0.025 0.000 0.235 110 G HA3 0.348 4.293 3.960 -0.025 0.000 0.235 110 G C -0.007 174.935 174.900 0.070 0.000 1.266 110 G CA -0.136 45.001 45.100 0.061 0.000 0.847 110 G HN 0.665 nan 8.290 nan 0.000 0.583 111 A N 0.747 123.618 122.820 0.085 0.000 2.520 111 A HA 0.550 4.856 4.320 -0.025 0.000 0.235 111 A C 1.126 178.763 177.584 0.088 0.000 1.065 111 A CA 0.408 52.503 52.037 0.097 0.000 0.764 111 A CB -0.053 19.019 19.000 0.121 0.000 1.002 111 A HN 2.002 nan 8.150 nan 0.000 0.502 112 A N 1.714 124.584 122.820 0.083 0.000 2.498 112 A HA 0.485 4.790 4.320 -0.025 0.000 0.239 112 A C -0.009 177.625 177.584 0.083 0.000 1.068 112 A CA 0.114 52.194 52.037 0.072 0.000 0.766 112 A CB -0.104 18.933 19.000 0.062 0.000 1.003 112 A HN 0.849 nan 8.150 nan 0.000 0.497 113 L N 3.185 124.457 121.223 0.081 0.000 2.325 113 L HA 0.267 4.592 4.340 -0.025 0.000 0.281 113 L C -0.485 176.436 176.870 0.084 0.000 1.004 113 L CA -0.878 54.021 54.840 0.099 0.000 0.823 113 L CB 1.463 43.606 42.059 0.139 0.000 1.236 113 L HN 0.735 nan 8.230 nan 0.000 0.415 114 N N 1.711 120.462 118.700 0.085 0.000 2.444 114 N HA -0.011 4.714 4.740 -0.025 0.000 0.255 114 N C 0.755 176.323 175.510 0.097 0.000 1.255 114 N CA -0.281 52.812 53.050 0.072 0.000 0.933 114 N CB 0.882 39.406 38.487 0.062 0.000 1.143 114 N HN 0.503 nan 8.380 nan 0.000 0.453 115 E N 0.721 120.964 120.200 0.071 0.000 2.110 115 E HA -0.210 4.125 4.350 -0.025 0.000 0.193 115 E C 0.889 177.568 176.600 0.132 0.000 0.988 115 E CA 1.478 57.933 56.400 0.091 0.000 0.804 115 E CB -0.178 29.548 29.700 0.044 0.000 0.745 115 E HN 0.678 nan 8.360 nan 0.000 0.458 116 D N -0.419 120.033 120.400 0.087 0.000 2.178 116 D HA -0.142 4.483 4.640 -0.025 0.000 0.202 116 D C 1.573 177.915 176.300 0.070 0.000 0.974 116 D CA 1.289 55.330 54.000 0.068 0.000 0.841 116 D CB 0.051 40.877 40.800 0.044 0.000 0.953 116 D HN 0.328 nan 8.370 nan 0.000 0.478 117 E N -0.935 119.316 120.200 0.085 0.000 2.107 117 E HA -0.096 4.239 4.350 -0.025 0.000 0.191 117 E C 1.704 178.356 176.600 0.086 0.000 0.982 117 E CA 0.440 56.882 56.400 0.070 0.000 0.809 117 E CB -0.216 29.530 29.700 0.076 0.000 0.756 117 E HN 0.356 nan 8.360 nan 0.000 0.459 118 F N 2.009 121.964 119.950 0.009 0.000 2.171 118 F HA -0.156 4.357 4.527 -0.023 0.000 0.300 118 F C 2.411 178.211 175.800 0.000 0.000 1.090 118 F CA 1.373 59.378 58.000 0.008 0.000 1.293 118 F CB 0.100 39.107 39.000 0.011 0.000 1.013 118 F HN -0.192 nan 8.300 nan 0.000 0.486 119 R N 0.411 120.985 120.500 0.123 0.000 2.091 119 R HA -0.212 4.113 4.340 -0.025 0.000 0.238 119 R C 2.114 178.365 176.300 -0.083 0.000 1.136 119 R CA 2.145 58.262 56.100 0.028 0.000 0.959 119 R CB -0.481 29.859 30.300 0.066 0.000 0.856 119 R HN 0.436 nan 8.270 nan 0.000 0.437 120 Q N 0.165 119.923 119.800 -0.069 0.000 2.119 120 Q HA -0.118 4.208 4.340 -0.025 0.000 0.201 120 Q C 2.286 178.200 176.000 -0.144 0.000 0.972 120 Q CA 1.369 57.120 55.803 -0.087 0.000 0.847 120 Q CB -0.008 28.694 28.738 -0.059 0.000 0.903 120 Q HN 0.386 nan 8.270 nan 0.000 0.433 121 L N 0.323 121.421 121.223 -0.208 0.000 2.072 121 L HA -0.176 4.149 4.340 -0.025 0.000 0.205 121 L C 2.461 179.142 176.870 -0.315 0.000 1.079 121 L CA 1.161 55.846 54.840 -0.258 0.000 0.752 121 L CB -0.316 41.564 42.059 -0.298 0.000 0.906 121 L HN 0.266 nan 8.230 nan 0.000 0.436 122 E N 0.476 120.408 120.200 -0.446 0.000 2.085 122 E HA -0.282 4.053 4.350 -0.025 0.000 0.194 122 E C 2.216 178.700 176.600 -0.194 0.000 0.994 122 E CA 1.729 57.920 56.400 -0.349 0.000 0.801 122 E CB 0.104 29.606 29.700 -0.329 0.000 0.743 122 E HN 0.505 nan 8.360 nan 0.000 0.453 123 E N 0.890 120.996 120.200 -0.157 0.000 2.110 123 E HA -0.244 4.091 4.350 -0.025 0.000 0.193 123 E C 1.916 178.443 176.600 -0.122 0.000 0.988 123 E CA 1.456 57.789 56.400 -0.112 0.000 0.804 123 E CB -0.673 28.976 29.700 -0.086 0.000 0.745 123 E HN 0.275 nan 8.360 nan 0.000 0.458 124 Q N -0.120 119.596 119.800 -0.139 0.000 2.084 124 Q HA -0.086 4.239 4.340 -0.025 0.000 0.202 124 Q C 2.555 178.446 176.000 -0.181 0.000 0.978 124 Q CA 1.555 57.272 55.803 -0.144 0.000 0.844 124 Q CB -0.519 28.137 28.738 -0.137 0.000 0.898 124 Q HN 0.514 nan 8.270 nan 0.000 0.426 125 V N 1.398 121.202 119.914 -0.182 0.000 2.295 125 V HA -0.227 3.878 4.120 -0.025 0.000 0.246 125 V C 2.260 178.242 176.094 -0.187 0.000 1.049 125 V CA 1.402 63.586 62.300 -0.195 0.000 1.024 125 V CB -0.512 31.218 31.823 -0.156 0.000 0.648 125 V HN 0.302 nan 8.190 nan 0.000 0.447 126 L N -0.257 120.881 121.223 -0.142 0.000 2.622 126 L HA -0.020 4.306 4.340 -0.025 0.000 0.233 126 L C 2.016 178.819 176.870 -0.111 0.000 1.156 126 L CA 0.769 55.543 54.840 -0.109 0.000 0.866 126 L CB -0.486 41.527 42.059 -0.078 0.000 0.980 126 L HN 0.437 nan 8.230 nan 0.000 0.448 127 E N 0.085 120.200 120.200 -0.142 0.000 2.474 127 E HA 0.141 4.476 4.350 -0.025 0.000 0.194 127 E C 0.624 177.124 176.600 -0.166 0.000 1.041 127 E CA -0.227 56.097 56.400 -0.127 0.000 0.874 127 E CB 0.489 30.122 29.700 -0.111 0.000 0.914 127 E HN 0.422 nan 8.360 nan 0.000 0.498 128 I N 3.644 124.053 120.570 -0.268 0.000 2.710 128 I HA -0.084 4.071 4.170 -0.025 0.000 0.286 128 I C 1.079 177.117 176.117 -0.133 0.000 1.181 128 I CA -0.020 61.072 61.300 -0.347 0.000 1.430 128 I CB 0.350 38.041 38.000 -0.515 0.000 1.367 128 I HN 0.084 nan 8.210 nan 0.000 0.577 129 E N 5.899 126.076 120.200 -0.038 0.000 2.390 129 E HA 0.063 4.398 4.350 -0.025 0.000 0.261 129 E C -0.281 176.327 176.600 0.014 0.000 1.076 129 E CA -0.448 55.955 56.400 0.005 0.000 0.905 129 E CB 1.007 30.732 29.700 0.042 0.000 0.984 129 E HN 0.474 nan 8.360 nan 0.000 0.427 130 S N 0.872 116.577 115.700 0.008 0.000 2.558 130 S HA 0.341 4.796 4.470 -0.025 0.000 0.288 130 S C 1.163 175.778 174.600 0.025 0.000 1.318 130 S CA 0.925 59.132 58.200 0.011 0.000 1.056 130 S CB -0.449 62.755 63.200 0.006 0.000 0.853 130 S HN 0.965 nan 8.310 nan 0.000 0.505 131 G N 2.540 111.356 108.800 0.027 0.000 2.217 131 G HA2 -0.145 3.800 3.960 -0.025 0.000 0.246 131 G HA3 -0.145 3.800 3.960 -0.025 0.000 0.246 131 G C 0.309 175.238 174.900 0.049 0.000 0.990 131 G CA 0.173 45.292 45.100 0.032 0.000 0.627 131 G HN 1.420 nan 8.290 nan 0.000 0.522 132 A N -0.152 122.711 122.820 0.072 0.000 2.332 132 A HA 0.761 5.067 4.320 -0.025 0.000 0.258 132 A C 0.296 177.947 177.584 0.112 0.000 1.087 132 A CA -0.028 52.081 52.037 0.121 0.000 0.802 132 A CB 0.440 19.580 19.000 0.233 0.000 1.042 132 A HN 0.777 nan 8.150 nan 0.000 0.489 133 I N 0.851 121.497 120.570 0.128 0.000 2.377 133 I HA 0.333 4.488 4.170 -0.025 0.000 0.293 133 I C -0.739 175.467 176.117 0.149 0.000 0.987 133 I CA -0.475 60.886 61.300 0.101 0.000 1.185 133 I CB 1.583 39.620 38.000 0.062 0.000 1.341 133 I HN 0.521 nan 8.210 nan 0.000 0.455 134 L N 8.213 129.503 121.223 0.111 0.000 2.325 134 L HA 0.539 4.865 4.340 -0.025 0.000 0.281 134 L C -0.808 176.107 176.870 0.076 0.000 1.004 134 L CA -0.408 54.500 54.840 0.114 0.000 0.823 134 L CB 1.675 43.776 42.059 0.069 0.000 1.236 134 L HN 0.287 nan 8.230 nan 0.000 0.415 135 V N 6.831 126.792 119.914 0.077 0.000 2.350 135 V HA 0.405 4.511 4.120 -0.025 0.000 0.276 135 V C 0.235 176.361 176.094 0.053 0.000 1.028 135 V CA -0.348 61.984 62.300 0.054 0.000 0.860 135 V CB 1.036 32.884 31.823 0.041 0.000 0.990 135 V HN 0.584 nan 8.190 nan 0.000 0.453 136 I N 4.434 125.031 120.570 0.046 0.000 2.312 136 I HA 0.508 4.663 4.170 -0.025 0.000 0.290 136 I C 0.238 176.379 176.117 0.040 0.000 1.008 136 I CA 0.318 61.646 61.300 0.048 0.000 1.226 136 I CB 1.418 39.448 38.000 0.050 0.000 1.371 136 I HN 0.637 nan 8.210 nan 0.000 0.468 137 S N 4.599 120.321 115.700 0.038 0.000 2.548 137 S HA 0.904 5.359 4.470 -0.025 0.000 0.276 137 S C -0.458 174.156 174.600 0.024 0.000 1.129 137 S CA 0.120 58.335 58.200 0.025 0.000 0.931 137 S CB 1.677 64.885 63.200 0.013 0.000 1.068 137 S HN 1.155 nan 8.310 nan 0.000 0.480 138 G N 2.240 111.053 108.800 0.021 0.000 2.497 138 G HA2 0.154 4.099 3.960 -0.025 0.000 0.686 138 G HA3 0.154 4.099 3.960 -0.025 0.000 0.686 138 G C -0.313 174.605 174.900 0.030 0.000 1.288 138 G CA -0.295 44.818 45.100 0.021 0.000 0.899 138 G HN 1.868 nan 8.290 nan 0.000 0.608 139 S N -0.920 114.797 115.700 0.029 0.000 2.589 139 S HA 0.606 5.061 4.470 -0.025 0.000 0.265 139 S C 0.345 174.970 174.600 0.042 0.000 1.342 139 S CA -0.245 57.974 58.200 0.031 0.000 1.005 139 S CB 1.164 64.381 63.200 0.028 0.000 0.909 139 S HN 1.142 nan 8.310 nan 0.000 0.555 140 L N 2.450 123.697 121.223 0.039 0.000 2.326 140 L HA 0.504 4.829 4.340 -0.025 0.000 0.278 140 L C -1.949 174.947 176.870 0.043 0.000 1.092 140 L CA -1.634 53.234 54.840 0.046 0.000 0.810 140 L CB 0.319 42.398 42.059 0.032 0.000 1.153 140 L HN 0.592 nan 8.230 nan 0.000 0.439 141 P HA 0.348 nan 4.420 nan 0.000 0.276 141 P C -2.673 174.650 177.300 0.037 0.000 1.252 141 P CA -1.755 61.377 63.100 0.054 0.000 0.802 141 P CB -0.200 31.544 31.700 0.075 0.000 1.035 142 P HA 0.172 nan 4.420 nan 0.000 0.268 142 P C 0.889 178.201 177.300 0.020 0.000 1.205 142 P CA 0.933 64.046 63.100 0.023 0.000 0.771 142 P CB 0.051 31.767 31.700 0.027 0.000 0.858 143 G N 0.815 109.615 108.800 0.000 0.000 2.175 143 G HA2 -0.178 3.767 3.960 -0.025 0.000 0.244 143 G HA3 -0.178 3.767 3.960 -0.025 0.000 0.244 143 G C -0.167 174.703 174.900 -0.050 0.000 0.982 143 G CA -0.177 44.916 45.100 -0.011 0.000 0.641 143 G HN 0.530 nan 8.290 nan 0.000 0.527 144 V N 2.093 121.973 119.914 -0.056 0.000 2.357 144 V HA 0.452 4.557 4.120 -0.025 0.000 0.284 144 V C 0.349 176.369 176.094 -0.124 0.000 1.018 144 V CA -0.868 61.351 62.300 -0.134 0.000 0.841 144 V CB 1.517 33.299 31.823 -0.069 0.000 0.991 144 V HN 0.316 nan 8.190 nan 0.000 0.437 145 K N 3.541 123.835 120.400 -0.176 0.000 2.174 145 K HA 0.317 4.622 4.320 -0.025 0.000 0.275 145 K C 0.727 177.261 176.600 -0.109 0.000 1.015 145 K CA -0.787 55.430 56.287 -0.118 0.000 0.933 145 K CB 1.529 33.962 32.500 -0.111 0.000 1.025 145 K HN 0.352 nan 8.250 nan 0.000 0.463 146 L N 3.325 124.513 121.223 -0.058 0.000 2.043 146 L HA -0.247 4.078 4.340 -0.025 0.000 0.212 146 L C 2.108 178.958 176.870 -0.033 0.000 1.075 146 L CA 1.904 56.724 54.840 -0.033 0.000 0.752 146 L CB -0.555 41.495 42.059 -0.016 0.000 0.891 146 L HN 0.719 nan 8.230 nan 0.000 0.432 147 E N -1.106 119.068 120.200 -0.044 0.000 2.204 147 E HA -0.226 4.110 4.350 -0.025 0.000 0.195 147 E C 1.900 178.476 176.600 -0.041 0.000 0.990 147 E CA 0.776 57.156 56.400 -0.033 0.000 0.821 147 E CB -0.466 29.214 29.700 -0.033 0.000 0.750 147 E HN 0.445 nan 8.360 nan 0.000 0.477 148 K N 1.028 121.363 120.400 -0.108 0.000 2.025 148 K HA -0.002 4.303 4.320 -0.025 0.000 0.207 148 K C 2.197 178.813 176.600 0.028 0.000 1.049 148 K CA 0.310 56.501 56.287 -0.161 0.000 0.933 148 K CB -0.583 31.567 32.500 -0.583 0.000 0.714 148 K HN 0.202 nan 8.250 nan 0.000 0.438 149 L N 1.988 123.228 121.223 0.029 0.000 2.012 149 L HA -0.190 4.135 4.340 -0.025 0.000 0.210 149 L C 2.194 179.126 176.870 0.104 0.000 1.073 149 L CA 2.677 57.599 54.840 0.137 0.000 0.748 149 L CB -1.315 40.797 42.059 0.088 0.000 0.891 149 L HN 0.318 nan 8.230 nan 0.000 0.431 150 T N -2.973 111.615 114.554 0.057 0.000 2.867 150 T HA -0.238 4.097 4.350 -0.025 0.000 0.268 150 T C 1.788 176.518 174.700 0.049 0.000 1.057 150 T CA 1.339 63.465 62.100 0.044 0.000 1.136 150 T CB -0.369 68.513 68.868 0.025 0.000 0.874 150 T HN 0.470 nan 8.240 nan 0.000 0.466 151 Q N 0.433 120.268 119.800 0.058 0.000 2.119 151 Q HA 0.165 4.490 4.340 -0.025 0.000 0.201 151 Q C 2.367 178.415 176.000 0.080 0.000 0.972 151 Q CA 1.099 56.939 55.803 0.062 0.000 0.847 151 Q CB -0.331 28.445 28.738 0.062 0.000 0.903 151 Q HN 0.530 nan 8.270 nan 0.000 0.433 152 L N 0.557 121.855 121.223 0.126 0.000 2.017 152 L HA -0.202 4.123 4.340 -0.025 0.000 0.208 152 L C 2.102 179.003 176.870 0.052 0.000 1.073 152 L CA 1.231 56.132 54.840 0.102 0.000 0.745 152 L CB -0.133 42.015 42.059 0.148 0.000 0.894 152 L HN 0.236 nan 8.230 nan 0.000 0.432 153 I N -0.652 119.952 120.570 0.056 0.000 2.208 153 I HA -0.330 3.825 4.170 -0.025 0.000 0.245 153 I C 2.509 178.642 176.117 0.026 0.000 1.097 153 I CA 1.448 62.770 61.300 0.036 0.000 1.363 153 I CB -0.348 37.675 38.000 0.038 0.000 1.051 153 I HN 0.253 nan 8.210 nan 0.000 0.413 154 S N 0.621 116.338 115.700 0.028 0.000 2.355 154 S HA -0.131 4.325 4.470 -0.025 0.000 0.222 154 S C 2.267 176.876 174.600 0.015 0.000 1.031 154 S CA 1.294 59.507 58.200 0.021 0.000 0.993 154 S CB -0.351 62.863 63.200 0.022 0.000 0.859 154 S HN 0.549 nan 8.310 nan 0.000 0.453 155 A N 1.633 124.464 122.820 0.018 0.000 1.902 155 A HA 0.130 4.436 4.320 -0.025 0.000 0.217 155 A C 2.342 179.924 177.584 -0.003 0.000 1.181 155 A CA 1.673 53.715 52.037 0.008 0.000 0.623 155 A CB -1.095 17.912 19.000 0.010 0.000 0.818 155 A HN 0.499 nan 8.150 nan 0.000 0.443 156 A N -0.525 122.292 122.820 -0.004 0.000 1.865 156 A HA -0.254 4.051 4.320 -0.025 0.000 0.217 156 A C 2.129 179.709 177.584 -0.007 0.000 1.191 156 A CA 1.778 53.806 52.037 -0.014 0.000 0.623 156 A CB -0.735 18.257 19.000 -0.012 0.000 0.826 156 A HN 0.634 nan 8.150 nan 0.000 0.444 157 Q N -0.535 119.266 119.800 0.003 0.000 2.135 157 Q HA -0.187 4.138 4.340 -0.025 0.000 0.204 157 Q C 2.083 178.085 176.000 0.003 0.000 0.981 157 Q CA 1.598 57.404 55.803 0.006 0.000 0.856 157 Q CB -0.213 28.531 28.738 0.010 0.000 0.902 157 Q HN 0.609 nan 8.270 nan 0.000 0.425 158 K N 0.705 121.106 120.400 0.002 0.000 2.160 158 K HA -0.201 4.104 4.320 -0.025 0.000 0.206 158 K C 1.469 178.068 176.600 -0.002 0.000 1.047 158 K CA 1.460 57.748 56.287 0.001 0.000 0.930 158 K CB -0.008 32.493 32.500 0.001 0.000 0.720 158 K HN 0.397 nan 8.250 nan 0.000 0.450 159 Q N -0.934 118.862 119.800 -0.007 0.000 2.225 159 Q HA 0.210 4.535 4.340 -0.025 0.000 0.259 159 Q C 0.394 176.389 176.000 -0.007 0.000 0.872 159 Q CA 0.252 56.050 55.803 -0.009 0.000 1.042 159 Q CB 0.784 29.511 28.738 -0.018 0.000 1.142 159 Q HN 0.234 nan 8.270 nan 0.000 0.463 160 G N 1.254 110.053 108.800 -0.001 0.000 2.159 160 G HA2 -0.274 3.671 3.960 -0.025 0.000 0.256 160 G HA3 -0.274 3.671 3.960 -0.025 0.000 0.256 160 G C 0.071 174.976 174.900 0.008 0.000 0.977 160 G CA 0.058 45.160 45.100 0.004 0.000 0.652 160 G HN 0.497 nan 8.290 nan 0.000 0.531 161 I N 1.236 121.808 120.570 0.003 0.000 2.471 161 I HA 0.253 4.409 4.170 -0.025 0.000 0.286 161 I C 1.040 177.168 176.117 0.018 0.000 1.079 161 I CA -0.349 60.956 61.300 0.008 0.000 1.398 161 I CB 0.610 38.602 38.000 -0.012 0.000 1.403 161 I HN 0.042 nan 8.210 nan 0.000 0.530 162 R N 5.448 125.966 120.500 0.030 0.000 2.216 162 R HA 0.385 4.710 4.340 -0.025 0.000 0.332 162 R C -1.133 175.188 176.300 0.035 0.000 1.056 162 R CA -0.466 55.652 56.100 0.030 0.000 0.901 162 R CB 0.629 30.948 30.300 0.032 0.000 1.039 162 R HN 0.584 nan 8.270 nan 0.000 0.456 163 C N 5.169 124.487 119.300 0.029 0.000 2.295 163 C HA 0.508 4.953 4.460 -0.025 0.000 0.331 163 C C 0.462 175.470 174.990 0.031 0.000 1.280 163 C CA -0.724 58.313 59.018 0.031 0.000 1.746 163 C CB -0.087 27.669 27.740 0.027 0.000 2.328 163 C HN 0.736 nan 8.230 nan 0.000 0.521 164 I N 3.277 123.867 120.570 0.034 0.000 2.412 164 I HA 0.538 4.693 4.170 -0.025 0.000 0.296 164 I C -0.563 175.572 176.117 0.030 0.000 0.987 164 I CA -0.369 60.949 61.300 0.030 0.000 1.180 164 I CB 1.552 39.570 38.000 0.030 0.000 1.340 164 I HN 0.274 nan 8.210 nan 0.000 0.455 165 V N 4.388 124.318 119.914 0.026 0.000 2.531 165 V HA 0.369 4.474 4.120 -0.025 0.000 0.301 165 V C -1.063 175.043 176.094 0.021 0.000 1.034 165 V CA -0.446 61.870 62.300 0.026 0.000 0.865 165 V CB 2.042 33.881 31.823 0.027 0.000 0.995 165 V HN 0.654 nan 8.190 nan 0.000 0.424 166 D N 2.678 123.090 120.400 0.020 0.000 2.421 166 D HA 0.668 5.293 4.640 -0.025 0.000 0.254 166 D C -0.457 175.853 176.300 0.016 0.000 1.238 166 D CA 0.294 54.303 54.000 0.015 0.000 0.919 166 D CB 1.882 42.687 40.800 0.009 0.000 1.152 166 D HN 0.551 nan 8.370 nan 0.000 0.552 167 S N 1.464 117.174 115.700 0.016 0.000 3.070 167 S HA 0.626 5.082 4.470 -0.025 0.000 0.320 167 S C -0.706 173.902 174.600 0.014 0.000 1.215 167 S CA -0.260 57.950 58.200 0.018 0.000 0.956 167 S CB 0.139 63.354 63.200 0.025 0.000 1.337 167 S HN 0.407 nan 8.310 nan 0.000 0.639 168 S N 0.432 116.141 115.700 0.015 0.000 2.587 168 S HA 0.341 4.796 4.470 -0.025 0.000 0.260 168 S C 1.516 176.122 174.600 0.011 0.000 1.353 168 S CA 0.191 58.398 58.200 0.012 0.000 0.995 168 S CB -0.050 63.158 63.200 0.013 0.000 0.912 168 S HN 1.166 nan 8.310 nan 0.000 0.568 169 G N 0.580 109.385 108.800 0.008 0.000 2.440 169 G HA2 -0.183 3.762 3.960 -0.025 0.000 0.218 169 G HA3 -0.183 3.762 3.960 -0.025 0.000 0.218 169 G C 1.130 176.034 174.900 0.008 0.000 1.154 169 G CA 0.986 46.090 45.100 0.007 0.000 0.767 169 G HN 0.758 nan 8.290 nan 0.000 0.552 170 E N 0.801 121.006 120.200 0.008 0.000 2.047 170 E HA 0.102 4.437 4.350 -0.025 0.000 0.191 170 E C 2.821 179.426 176.600 0.009 0.000 0.987 170 E CA 1.110 57.514 56.400 0.007 0.000 0.799 170 E CB -0.581 29.123 29.700 0.006 0.000 0.752 170 E HN 0.354 nan 8.360 nan 0.000 0.449 171 A N 1.010 123.837 122.820 0.012 0.000 1.902 171 A HA -0.166 4.139 4.320 -0.025 0.000 0.217 171 A C 2.215 179.809 177.584 0.017 0.000 1.181 171 A CA 1.195 53.242 52.037 0.017 0.000 0.623 171 A CB -0.782 18.231 19.000 0.022 0.000 0.818 171 A HN 0.276 nan 8.150 nan 0.000 0.443 172 L N -0.561 120.671 121.223 0.015 0.000 1.989 172 L HA -0.200 4.125 4.340 -0.025 0.000 0.211 172 L C 2.849 179.727 176.870 0.013 0.000 1.071 172 L CA 2.142 56.991 54.840 0.014 0.000 0.749 172 L CB -0.443 41.623 42.059 0.012 0.000 0.890 172 L HN 0.498 nan 8.230 nan 0.000 0.431 173 S N -0.773 114.934 115.700 0.011 0.000 2.383 173 S HA -0.210 4.245 4.470 -0.025 0.000 0.229 173 S C 2.009 176.615 174.600 0.010 0.000 1.030 173 S CA 1.346 59.551 58.200 0.009 0.000 1.002 173 S CB -0.158 63.047 63.200 0.007 0.000 0.829 173 S HN 0.583 nan 8.310 nan 0.000 0.467 174 A N 1.417 124.244 122.820 0.011 0.000 1.858 174 A HA 0.192 4.497 4.320 -0.025 0.000 0.216 174 A C 2.511 180.104 177.584 0.015 0.000 1.190 174 A CA 1.909 53.953 52.037 0.012 0.000 0.617 174 A CB -1.521 17.485 19.000 0.012 0.000 0.827 174 A HN 0.770 nan 8.150 nan 0.000 0.443 175 A N -0.326 122.504 122.820 0.018 0.000 1.908 175 A HA -0.094 4.212 4.320 -0.025 0.000 0.218 175 A C 2.180 179.775 177.584 0.017 0.000 1.181 175 A CA 1.605 53.654 52.037 0.021 0.000 0.627 175 A CB -0.666 18.348 19.000 0.024 0.000 0.818 175 A HN 0.483 nan 8.150 nan 0.000 0.445 176 L N -0.926 120.306 121.223 0.015 0.000 2.131 176 L HA -0.191 4.134 4.340 -0.025 0.000 0.210 176 L C 3.051 179.928 176.870 0.012 0.000 1.092 176 L CA 0.901 55.749 54.840 0.013 0.000 0.759 176 L CB -0.497 41.569 42.059 0.012 0.000 0.903 176 L HN 0.459 nan 8.230 nan 0.000 0.435 177 A N 0.163 122.990 122.820 0.011 0.000 1.972 177 A HA -0.175 4.130 4.320 -0.025 0.000 0.219 177 A C 2.123 179.713 177.584 0.011 0.000 1.169 177 A CA 1.248 53.291 52.037 0.010 0.000 0.635 177 A CB -0.408 18.598 19.000 0.009 0.000 0.810 177 A HN 0.281 nan 8.150 nan 0.000 0.446 178 I N -0.983 119.595 120.570 0.013 0.000 2.252 178 I HA 0.052 4.207 4.170 -0.025 0.000 0.245 178 I C 1.586 177.711 176.117 0.013 0.000 1.102 178 I CA 1.555 62.863 61.300 0.014 0.000 1.385 178 I CB -2.309 35.702 38.000 0.017 0.000 1.064 178 I HN 0.509 nan 8.210 nan 0.000 0.414 179 G N 0.985 109.793 108.800 0.013 0.000 2.756 179 G HA2 -0.241 3.704 3.960 -0.025 0.000 0.678 179 G HA3 -0.241 3.704 3.960 -0.025 0.000 0.678 179 G C 0.294 175.201 174.900 0.013 0.000 1.349 179 G CA -0.140 44.967 45.100 0.012 0.000 0.847 179 G HN 0.308 nan 8.290 nan 0.000 0.548 180 N N -1.783 116.924 118.700 0.012 0.000 2.741 180 N HA -0.166 4.559 4.740 -0.025 0.000 0.251 180 N C 0.757 176.276 175.510 0.015 0.000 1.112 180 N CA 1.442 54.500 53.050 0.013 0.000 0.750 180 N CB -0.814 37.681 38.487 0.012 0.000 1.119 180 N HN 0.856 nan 8.380 nan 0.000 0.561 181 I N 1.390 121.969 120.570 0.016 0.000 2.618 181 I HA -0.023 4.132 4.170 -0.025 0.000 0.284 181 I C 1.947 178.074 176.117 0.018 0.000 1.146 181 I CA 0.280 61.591 61.300 0.018 0.000 1.425 181 I CB 0.570 38.581 38.000 0.018 0.000 1.383 181 I HN 0.031 nan 8.210 nan 0.000 0.562 182 E N 4.079 124.291 120.200 0.020 0.000 2.077 182 E HA -0.080 4.255 4.350 -0.025 0.000 0.193 182 E C 0.226 176.837 176.600 0.020 0.000 0.989 182 E CA 1.140 57.552 56.400 0.020 0.000 0.800 182 E CB 0.218 29.931 29.700 0.023 0.000 0.746 182 E HN 0.515 nan 8.360 nan 0.000 0.452 183 L N -0.782 120.453 121.223 0.020 0.000 2.545 183 L HA 0.274 4.600 4.340 -0.025 0.000 0.258 183 L C -1.349 175.532 176.870 0.018 0.000 0.942 183 L CA -0.781 54.071 54.840 0.019 0.000 0.855 183 L CB 2.212 44.284 42.059 0.021 0.000 1.374 183 L HN -0.166 nan 8.230 nan 0.000 0.411 184 V N 1.237 121.160 119.914 0.016 0.000 2.962 184 V HA 0.690 4.795 4.120 -0.025 0.000 0.313 184 V C -0.824 175.277 176.094 0.012 0.000 1.099 184 V CA -0.736 61.572 62.300 0.014 0.000 0.971 184 V CB 1.958 33.789 31.823 0.013 0.000 1.028 184 V HN 0.873 nan 8.190 nan 0.000 0.430 185 K N 3.405 123.810 120.400 0.009 0.000 2.954 185 K HA 0.460 4.765 4.320 -0.025 0.000 0.171 185 K C -2.681 173.921 176.600 0.005 0.000 1.079 185 K CA -1.496 54.795 56.287 0.006 0.000 0.908 185 K CB 1.243 33.745 32.500 0.003 0.000 1.142 185 K HN 0.760 nan 8.250 nan 0.000 0.613 186 P HA 0.072 nan 4.420 nan 0.000 0.277 186 P C -0.861 176.441 177.300 0.003 0.000 1.240 186 P CA -0.392 62.711 63.100 0.004 0.000 0.798 186 P CB 0.853 32.556 31.700 0.006 0.000 0.979 187 N N 1.156 119.857 118.700 0.001 0.000 2.418 187 N HA 0.041 4.766 4.740 -0.025 0.000 0.283 187 N C 1.083 176.593 175.510 0.001 0.000 1.267 187 N CA -0.269 52.781 53.050 -0.000 0.000 0.975 187 N CB -0.196 38.289 38.487 -0.003 0.000 1.167 187 N HN 0.362 nan 8.380 nan 0.000 0.581 188 Q N -0.505 119.295 119.800 0.000 0.000 2.119 188 Q HA -0.079 4.246 4.340 -0.025 0.000 0.201 188 Q C 1.435 177.436 176.000 0.001 0.000 0.972 188 Q CA 1.429 57.233 55.803 0.001 0.000 0.847 188 Q CB -0.193 28.546 28.738 0.001 0.000 0.903 188 Q HN 0.582 nan 8.270 nan 0.000 0.433 189 K N 1.057 121.457 120.400 0.000 0.000 2.009 189 K HA -0.183 4.122 4.320 -0.025 0.000 0.210 189 K C 1.970 178.571 176.600 0.002 0.000 1.049 189 K CA 1.568 57.855 56.287 0.001 0.000 0.929 189 K CB -0.076 32.424 32.500 -0.000 0.000 0.714 189 K HN 0.197 nan 8.250 nan 0.000 0.440 190 E N 0.757 120.958 120.200 0.002 0.000 2.077 190 E HA -0.194 4.142 4.350 -0.025 0.000 0.193 190 E C 2.000 178.603 176.600 0.004 0.000 0.989 190 E CA 0.913 57.315 56.400 0.003 0.000 0.800 190 E CB -0.108 29.594 29.700 0.003 0.000 0.746 190 E HN 0.112 nan 8.360 nan 0.000 0.452 191 L N 0.744 121.969 121.223 0.004 0.000 2.042 191 L HA -0.184 4.142 4.340 -0.025 0.000 0.210 191 L C 2.328 179.201 176.870 0.004 0.000 1.076 191 L CA 1.905 56.748 54.840 0.004 0.000 0.749 191 L CB -0.672 41.389 42.059 0.005 0.000 0.893 191 L HN -0.004 nan 8.230 nan 0.000 0.432 192 S N -0.906 114.797 115.700 0.003 0.000 2.382 192 S HA -0.145 4.310 4.470 -0.025 0.000 0.228 192 S C 2.132 176.734 174.600 0.003 0.000 1.027 192 S CA 1.169 59.371 58.200 0.003 0.000 0.991 192 S CB -0.433 62.769 63.200 0.003 0.000 0.823 192 S HN 0.666 nan 8.310 nan 0.000 0.469 193 A N 1.446 124.268 122.820 0.003 0.000 1.873 193 A HA 0.066 4.371 4.320 -0.025 0.000 0.215 193 A C 2.069 179.655 177.584 0.004 0.000 1.186 193 A CA 1.344 53.383 52.037 0.004 0.000 0.616 193 A CB -0.854 18.148 19.000 0.004 0.000 0.823 193 A HN 0.503 nan 8.150 nan 0.000 0.442 194 L N -0.009 121.217 121.223 0.005 0.000 2.013 194 L HA -0.176 4.149 4.340 -0.025 0.000 0.212 194 L C 2.542 179.415 176.870 0.005 0.000 1.073 194 L CA 2.347 57.191 54.840 0.005 0.000 0.753 194 L CB -0.842 41.221 42.059 0.006 0.000 0.890 194 L HN 0.472 nan 8.230 nan 0.000 0.432 195 V N -3.517 116.400 119.914 0.005 0.000 3.649 195 V HA 0.217 4.322 4.120 -0.025 0.000 0.275 195 V C 1.030 177.127 176.094 0.004 0.000 1.281 195 V CA 0.429 62.732 62.300 0.004 0.000 1.143 195 V CB -1.002 30.824 31.823 0.004 0.000 0.892 195 V HN 0.652 nan 8.190 nan 0.000 0.441 196 N N 2.050 120.752 118.700 0.004 0.000 2.714 196 N HA -0.234 4.491 4.740 -0.025 0.000 0.253 196 N C -0.023 175.489 175.510 0.003 0.000 1.024 196 N CA 1.450 54.502 53.050 0.003 0.000 0.726 196 N CB -0.824 37.665 38.487 0.003 0.000 0.908 196 N HN 1.033 nan 8.380 nan 0.000 0.542 197 R N -1.527 118.974 120.500 0.003 0.000 2.664 197 R HA 0.416 4.741 4.340 -0.025 0.000 0.266 197 R C -1.220 175.082 176.300 0.003 0.000 1.046 197 R CA -1.074 55.028 56.100 0.003 0.000 0.885 197 R CB 0.805 31.106 30.300 0.003 0.000 1.254 197 R HN -0.137 nan 8.270 nan 0.000 0.465 198 E N 2.265 122.466 120.200 0.002 0.000 2.384 198 E HA 0.139 4.474 4.350 -0.025 0.000 0.266 198 E C -0.393 176.208 176.600 0.002 0.000 1.012 198 E CA -0.063 56.339 56.400 0.002 0.000 0.901 198 E CB 0.837 30.538 29.700 0.002 0.000 0.967 198 E HN 0.393 nan 8.360 nan 0.000 0.435 199 L N 2.796 124.021 121.223 0.002 0.000 2.283 199 L HA 0.238 4.563 4.340 -0.025 0.000 0.281 199 L C 1.145 178.016 176.870 0.002 0.000 1.033 199 L CA -0.238 54.604 54.840 0.003 0.000 0.848 199 L CB 0.654 42.715 42.059 0.003 0.000 1.226 199 L HN 0.600 nan 8.230 nan 0.000 0.429 200 T N -2.643 111.913 114.554 0.002 0.000 2.980 200 T HA 0.160 4.495 4.350 -0.025 0.000 0.252 200 T C 0.697 175.398 174.700 0.002 0.000 0.962 200 T CA -0.343 61.759 62.100 0.002 0.000 0.932 200 T CB 0.465 69.334 68.868 0.002 0.000 1.188 200 T HN 0.270 nan 8.240 nan 0.000 0.500 201 Q N 1.655 121.456 119.800 0.002 0.000 2.260 201 Q HA 0.378 4.704 4.340 -0.025 0.000 0.238 201 Q C -1.896 174.105 176.000 0.003 0.000 0.948 201 Q CA -2.478 53.327 55.803 0.002 0.000 0.895 201 Q CB 1.032 29.771 28.738 0.002 0.000 1.218 201 Q HN 0.051 nan 8.270 nan 0.000 0.470 202 P HA -0.179 nan 4.420 nan 0.000 0.216 202 P C 0.418 177.720 177.300 0.003 0.000 1.154 202 P CA 1.477 64.579 63.100 0.003 0.000 0.865 202 P CB 0.321 32.022 31.700 0.003 0.000 0.789 203 D N -2.218 118.184 120.400 0.003 0.000 2.339 203 D HA -0.049 4.576 4.640 -0.025 0.000 0.217 203 D C 1.165 177.467 176.300 0.004 0.000 1.050 203 D CA 0.242 54.244 54.000 0.004 0.000 0.856 203 D CB -0.438 40.364 40.800 0.003 0.000 0.922 203 D HN -0.051 nan 8.370 nan 0.000 0.518 204 D N -0.783 119.619 120.400 0.004 0.000 2.117 204 D HA -0.106 4.519 4.640 -0.025 0.000 0.198 204 D C 2.150 178.453 176.300 0.004 0.000 0.982 204 D CA 0.560 54.563 54.000 0.004 0.000 0.828 204 D CB 0.046 40.848 40.800 0.003 0.000 0.967 204 D HN 0.096 nan 8.370 nan 0.000 0.464 205 V N 0.960 120.877 119.914 0.004 0.000 2.295 205 V HA -0.209 3.896 4.120 -0.025 0.000 0.246 205 V C 2.587 178.685 176.094 0.006 0.000 1.049 205 V CA 1.483 63.786 62.300 0.005 0.000 1.024 205 V CB -0.386 31.440 31.823 0.005 0.000 0.648 205 V HN 0.166 nan 8.190 nan 0.000 0.447 206 R N 0.344 120.847 120.500 0.006 0.000 2.073 206 R HA -0.189 4.136 4.340 -0.025 0.000 0.234 206 R C 2.407 178.711 176.300 0.006 0.000 1.134 206 R CA 1.842 57.946 56.100 0.007 0.000 0.952 206 R CB -0.209 30.095 30.300 0.006 0.000 0.850 206 R HN 0.492 nan 8.270 nan 0.000 0.433 207 K N -0.188 120.215 120.400 0.005 0.000 2.097 207 K HA -0.102 4.203 4.320 -0.025 0.000 0.206 207 K C 2.113 178.716 176.600 0.005 0.000 1.049 207 K CA 1.391 57.681 56.287 0.005 0.000 0.933 207 K CB -0.140 32.362 32.500 0.004 0.000 0.717 207 K HN 0.206 nan 8.250 nan 0.000 0.442 208 A N 1.638 124.461 122.820 0.005 0.000 1.898 208 A HA -0.092 4.213 4.320 -0.025 0.000 0.216 208 A C 2.408 179.996 177.584 0.006 0.000 1.181 208 A CA 1.765 53.806 52.037 0.005 0.000 0.620 208 A CB -0.674 18.329 19.000 0.005 0.000 0.819 208 A HN 0.322 nan 8.150 nan 0.000 0.442 209 A N -1.028 121.796 122.820 0.007 0.000 1.902 209 A HA -0.200 4.105 4.320 -0.025 0.000 0.217 209 A C 2.157 179.745 177.584 0.008 0.000 1.181 209 A CA 2.131 54.172 52.037 0.008 0.000 0.623 209 A CB -0.553 18.452 19.000 0.009 0.000 0.818 209 A HN 0.512 nan 8.150 nan 0.000 0.443 210 Q N 0.020 119.825 119.800 0.008 0.000 2.124 210 Q HA -0.198 4.127 4.340 -0.025 0.000 0.202 210 Q C 1.937 177.941 176.000 0.007 0.000 0.977 210 Q CA 2.186 57.994 55.803 0.007 0.000 0.850 210 Q CB -0.360 28.382 28.738 0.007 0.000 0.901 210 Q HN 0.785 nan 8.270 nan 0.000 0.429 211 E N -0.476 119.728 120.200 0.006 0.000 2.085 211 E HA -0.196 4.139 4.350 -0.025 0.000 0.194 211 E C 1.836 178.440 176.600 0.007 0.000 0.994 211 E CA 1.369 57.772 56.400 0.006 0.000 0.801 211 E CB -0.198 29.506 29.700 0.005 0.000 0.743 211 E HN 0.521 nan 8.360 nan 0.000 0.453 212 I N 0.487 121.061 120.570 0.007 0.000 2.252 212 I HA -0.237 3.918 4.170 -0.025 0.000 0.245 212 I C 2.383 178.505 176.117 0.008 0.000 1.102 212 I CA 0.624 61.928 61.300 0.008 0.000 1.385 212 I CB -0.133 37.871 38.000 0.008 0.000 1.064 212 I HN 0.072 nan 8.210 nan 0.000 0.414 213 V N 1.121 121.040 119.914 0.009 0.000 2.358 213 V HA -0.281 3.824 4.120 -0.025 0.000 0.246 213 V C 1.880 177.979 176.094 0.008 0.000 1.047 213 V CA 2.208 64.513 62.300 0.009 0.000 1.035 213 V CB -0.954 30.875 31.823 0.010 0.000 0.658 213 V HN 0.485 nan 8.190 nan 0.000 0.452 214 N N 0.646 119.350 118.700 0.007 0.000 2.381 214 N HA -0.136 4.589 4.740 -0.025 0.000 0.182 214 N C 1.791 177.304 175.510 0.006 0.000 1.025 214 N CA 1.222 54.276 53.050 0.007 0.000 0.888 214 N CB -0.099 38.391 38.487 0.006 0.000 0.965 214 N HN 0.609 nan 8.380 nan 0.000 0.438 215 S N -0.629 115.075 115.700 0.007 0.000 2.527 215 S HA 0.179 4.635 4.470 -0.025 0.000 0.222 215 S C 1.608 176.212 174.600 0.007 0.000 0.985 215 S CA 0.477 58.681 58.200 0.007 0.000 0.921 215 S CB 0.324 63.528 63.200 0.007 0.000 0.772 215 S HN 0.409 nan 8.310 nan 0.000 0.529 216 G N 1.489 110.293 108.800 0.008 0.000 2.176 216 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.253 216 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.253 216 G C 0.836 175.742 174.900 0.009 0.000 0.979 216 G CA 0.529 45.634 45.100 0.008 0.000 0.641 216 G HN 0.535 nan 8.290 nan 0.000 0.530 217 K N 0.191 120.597 120.400 0.009 0.000 2.057 217 K HA 0.369 4.675 4.320 -0.025 0.000 0.206 217 K C 1.368 177.975 176.600 0.012 0.000 1.050 217 K CA 1.399 57.693 56.287 0.010 0.000 0.935 217 K CB 0.007 32.512 32.500 0.010 0.000 0.715 217 K HN 0.788 nan 8.250 nan 0.000 0.439 218 A N 0.273 123.100 122.820 0.012 0.000 2.435 218 A HA 0.328 4.633 4.320 -0.025 0.000 0.304 218 A C -0.116 177.476 177.584 0.012 0.000 1.064 218 A CA -0.697 51.348 52.037 0.013 0.000 0.727 218 A CB 1.500 20.507 19.000 0.013 0.000 1.284 218 A HN 0.011 nan 8.150 nan 0.000 0.415 219 K N 0.080 120.489 120.400 0.014 0.000 2.167 219 K HA 0.044 4.349 4.320 -0.025 0.000 0.203 219 K C 0.100 176.708 176.600 0.014 0.000 1.052 219 K CA 1.017 57.312 56.287 0.013 0.000 0.956 219 K CB 0.098 32.606 32.500 0.014 0.000 0.735 219 K HN 0.633 nan 8.250 nan 0.000 0.451 220 R N 0.247 120.756 120.500 0.015 0.000 2.604 220 R HA 0.400 4.725 4.340 -0.025 0.000 0.281 220 R C -1.540 174.769 176.300 0.015 0.000 1.020 220 R CA -0.617 55.493 56.100 0.016 0.000 0.899 220 R CB 2.672 32.983 30.300 0.018 0.000 1.205 220 R HN -0.207 nan 8.270 nan 0.000 0.450 221 V N 3.006 122.928 119.914 0.015 0.000 2.444 221 V HA 0.368 4.473 4.120 -0.025 0.000 0.294 221 V C -0.648 175.455 176.094 0.015 0.000 1.022 221 V CA -0.783 61.526 62.300 0.014 0.000 0.850 221 V CB 2.048 33.879 31.823 0.012 0.000 0.992 221 V HN 0.481 nan 8.190 nan 0.000 0.426 222 V N 5.974 125.897 119.914 0.014 0.000 2.326 222 V HA 0.333 4.438 4.120 -0.025 0.000 0.281 222 V C -0.032 176.068 176.094 0.011 0.000 1.015 222 V CA -0.598 61.711 62.300 0.015 0.000 0.823 222 V CB 1.735 33.569 31.823 0.017 0.000 1.009 222 V HN 0.625 nan 8.190 nan 0.000 0.436 223 V N 3.986 123.906 119.914 0.010 0.000 2.455 223 V HA 0.218 4.323 4.120 -0.025 0.000 0.273 223 V C 0.855 176.953 176.094 0.006 0.000 1.045 223 V CA 0.108 62.412 62.300 0.008 0.000 0.976 223 V CB 1.455 33.282 31.823 0.007 0.000 0.993 223 V HN 0.851 nan 8.190 nan 0.000 0.475 224 S N 5.309 121.011 115.700 0.003 0.000 2.505 224 S HA 0.412 4.867 4.470 -0.025 0.000 0.276 224 S C 0.350 174.950 174.600 -0.000 0.000 1.274 224 S CA -0.494 57.706 58.200 0.000 0.000 1.053 224 S CB 0.133 63.331 63.200 -0.004 0.000 0.919 224 S HN 0.624 nan 8.310 nan 0.000 0.490 225 L N 5.248 126.471 121.223 0.001 0.000 3.110 225 L HA 0.361 4.687 4.340 -0.025 0.000 0.266 225 L C 1.512 178.381 176.870 -0.002 0.000 1.257 225 L CA -0.156 54.684 54.840 0.001 0.000 1.038 225 L CB -0.763 41.299 42.059 0.004 0.000 1.395 225 L HN 1.030 nan 8.230 nan 0.000 0.566 226 G N 1.757 110.554 108.800 -0.006 0.000 2.622 226 G HA2 -0.332 3.614 3.960 -0.025 0.000 0.307 226 G HA3 -0.332 3.614 3.960 -0.025 0.000 0.307 226 G C -1.445 173.451 174.900 -0.007 0.000 1.226 226 G CA 0.384 45.479 45.100 -0.009 0.000 0.997 226 G HN 0.300 nan 8.290 nan 0.000 0.551 227 P HA 0.018 nan 4.420 nan 0.000 0.221 227 P C 1.594 178.896 177.300 0.002 0.000 1.145 227 P CA 1.689 64.786 63.100 -0.005 0.000 0.795 227 P CB -0.082 31.615 31.700 -0.006 0.000 0.775 228 Q N -1.277 118.525 119.800 0.004 0.000 2.365 228 Q HA 0.248 4.573 4.340 -0.025 0.000 0.203 228 Q C 1.243 177.250 176.000 0.013 0.000 0.929 228 Q CA 0.340 56.148 55.803 0.009 0.000 0.948 228 Q CB -0.038 28.704 28.738 0.007 0.000 1.043 228 Q HN 0.186 nan 8.270 nan 0.000 0.505 229 G N 1.379 110.185 108.800 0.011 0.000 2.552 229 G HA2 -0.213 3.732 3.960 -0.025 0.000 0.267 229 G HA3 -0.213 3.732 3.960 -0.025 0.000 0.267 229 G C -0.467 174.440 174.900 0.012 0.000 1.174 229 G CA -0.385 44.724 45.100 0.015 0.000 0.955 229 G HN 0.648 nan 8.290 nan 0.000 0.546 230 A N -1.178 121.652 122.820 0.018 0.000 2.594 230 A HA 0.802 5.107 4.320 -0.025 0.000 0.295 230 A C -1.115 176.481 177.584 0.019 0.000 1.071 230 A CA 0.370 52.417 52.037 0.016 0.000 0.685 230 A CB 1.776 20.786 19.000 0.017 0.000 1.285 230 A HN 2.003 nan 8.150 nan 0.000 0.405 231 L N 2.121 123.354 121.223 0.016 0.000 2.345 231 L HA 0.710 5.035 4.340 -0.025 0.000 0.274 231 L C 0.231 177.111 176.870 0.017 0.000 0.999 231 L CA -0.298 54.551 54.840 0.017 0.000 0.849 231 L CB 1.199 43.266 42.059 0.013 0.000 1.220 231 L HN 0.926 nan 8.230 nan 0.000 0.422 232 G N 3.877 112.690 108.800 0.021 0.000 2.371 232 G HA2 0.585 4.530 3.960 -0.025 0.000 0.326 232 G HA3 0.585 4.530 3.960 -0.025 0.000 0.326 232 G C -1.068 173.844 174.900 0.019 0.000 1.127 232 G CA -0.402 44.711 45.100 0.022 0.000 0.885 232 G HN 0.599 nan 8.290 nan 0.000 0.477 233 V N 0.250 120.174 119.914 0.017 0.000 2.733 233 V HA 0.805 4.910 4.120 -0.025 0.000 0.306 233 V C -0.965 175.138 176.094 0.015 0.000 1.084 233 V CA -0.976 61.333 62.300 0.015 0.000 0.905 233 V CB 1.693 33.523 31.823 0.012 0.000 1.010 233 V HN 0.842 nan 8.190 nan 0.000 0.424 234 D N 3.026 123.434 120.400 0.014 0.000 2.808 234 D HA 0.431 5.056 4.640 -0.025 0.000 0.249 234 D C 1.419 177.725 176.300 0.011 0.000 1.151 234 D CA 0.278 54.286 54.000 0.013 0.000 1.089 234 D CB 0.847 41.655 40.800 0.014 0.000 1.295 234 D HN 0.691 nan 8.370 nan 0.000 0.631 235 S N -1.533 114.173 115.700 0.010 0.000 2.423 235 S HA -0.133 4.322 4.470 -0.025 0.000 0.231 235 S C 1.449 176.053 174.600 0.008 0.000 1.014 235 S CA 1.488 59.693 58.200 0.008 0.000 0.965 235 S CB -0.335 62.870 63.200 0.008 0.000 0.785 235 S HN 0.577 nan 8.310 nan 0.000 0.495 236 E N 0.554 120.759 120.200 0.008 0.000 2.367 236 E HA 0.274 4.610 4.350 -0.025 0.000 0.204 236 E C -0.224 176.381 176.600 0.008 0.000 0.840 236 E CA -0.143 56.262 56.400 0.007 0.000 1.051 236 E CB 0.467 30.171 29.700 0.007 0.000 1.051 236 E HN 0.575 nan 8.360 nan 0.000 0.509 237 N N -1.008 117.698 118.700 0.009 0.000 2.402 237 N HA 0.430 5.155 4.740 -0.025 0.000 0.294 237 N C -1.784 173.733 175.510 0.011 0.000 1.203 237 N CA -0.624 52.432 53.050 0.010 0.000 0.838 237 N CB 2.362 40.856 38.487 0.012 0.000 1.306 237 N HN 0.018 nan 8.380 nan 0.000 0.510 238 C N 1.742 121.049 119.300 0.011 0.000 2.608 238 C HA 0.766 5.211 4.460 -0.025 0.000 0.325 238 C C -1.414 173.583 174.990 0.013 0.000 1.147 238 C CA -0.569 58.456 59.018 0.012 0.000 1.359 238 C CB -0.573 27.172 27.740 0.010 0.000 1.912 238 C HN 0.778 nan 8.230 nan 0.000 0.466 239 I N 5.044 125.624 120.570 0.017 0.000 2.692 239 I HA 0.423 4.578 4.170 -0.025 0.000 0.293 239 I C -1.198 174.931 176.117 0.020 0.000 1.200 239 I CA -0.087 61.224 61.300 0.018 0.000 1.036 239 I CB 1.901 39.914 38.000 0.023 0.000 1.258 239 I HN 0.866 nan 8.210 nan 0.000 0.421 240 Q N 6.255 126.066 119.800 0.018 0.000 2.307 240 Q HA 0.630 4.955 4.340 -0.025 0.000 0.262 240 Q C -1.992 174.022 176.000 0.024 0.000 0.961 240 Q CA -0.697 55.118 55.803 0.020 0.000 0.882 240 Q CB 2.041 30.788 28.738 0.015 0.000 1.264 240 Q HN 0.588 nan 8.270 nan 0.000 0.446 241 V N 4.638 124.572 119.914 0.032 0.000 2.409 241 V HA 0.394 4.500 4.120 -0.025 0.000 0.291 241 V C -0.384 175.736 176.094 0.042 0.000 1.020 241 V CA -0.755 61.570 62.300 0.041 0.000 0.848 241 V CB 1.672 33.531 31.823 0.060 0.000 0.990 241 V HN 0.614 nan 8.190 nan 0.000 0.430 242 V N 7.039 126.980 119.914 0.046 0.000 2.472 242 V HA 0.431 4.536 4.120 -0.025 0.000 0.290 242 V C -2.102 174.035 176.094 0.071 0.000 1.037 242 V CA -1.877 60.452 62.300 0.048 0.000 0.908 242 V CB 1.683 33.532 31.823 0.044 0.000 0.985 242 V HN 0.739 nan 8.190 nan 0.000 0.454 243 P HA 0.307 nan 4.420 nan 0.000 0.272 243 P C -2.649 174.691 177.300 0.066 0.000 1.230 243 P CA -1.309 61.825 63.100 0.058 0.000 0.788 243 P CB -0.315 31.396 31.700 0.020 0.000 0.949 244 P HA 0.153 nan 4.420 nan 0.000 0.270 244 P C -2.231 175.029 177.300 -0.067 0.000 1.223 244 P CA -1.191 61.875 63.100 -0.057 0.000 0.785 244 P CB -1.127 30.369 31.700 -0.339 0.000 0.923 245 P HA 0.044 nan 4.420 nan 0.000 0.235 245 P C -0.369 176.890 177.300 -0.068 0.000 1.765 245 P CA 0.201 63.273 63.100 -0.047 0.000 1.034 245 P CB -0.349 31.334 31.700 -0.028 0.000 1.984 246 V N -2.142 117.730 119.914 -0.070 0.000 3.166 246 V HA 0.891 4.996 4.120 -0.025 0.000 0.317 246 V C -0.012 176.055 176.094 -0.044 0.000 1.136 246 V CA -1.317 60.944 62.300 -0.066 0.000 1.035 246 V CB 1.253 33.028 31.823 -0.080 0.000 1.110 246 V HN 0.090 nan 8.190 nan 0.000 0.450 247 K N 1.151 121.528 120.400 -0.038 0.000 2.298 247 K HA 0.643 4.948 4.320 -0.025 0.000 0.280 247 K C 0.300 176.883 176.600 -0.029 0.000 1.032 247 K CA 0.197 56.467 56.287 -0.028 0.000 0.958 247 K CB 0.441 32.928 32.500 -0.022 0.000 0.978 247 K HN 1.839 nan 8.250 nan 0.000 0.472 248 S N 1.039 116.724 115.700 -0.025 0.000 2.438 248 S HA 0.262 4.717 4.470 -0.025 0.000 0.316 248 S C 0.770 175.358 174.600 -0.021 0.000 1.084 248 S CA -0.464 57.720 58.200 -0.026 0.000 1.107 248 S CB 1.742 64.926 63.200 -0.026 0.000 0.981 248 S HN 0.698 nan 8.310 nan 0.000 0.466 249 Q N 3.529 123.316 119.800 -0.021 0.000 2.212 249 Q HA 0.155 4.480 4.340 -0.025 0.000 0.199 249 Q C 0.630 176.623 176.000 -0.012 0.000 0.950 249 Q CA 1.277 57.074 55.803 -0.011 0.000 0.863 249 Q CB 0.160 28.884 28.738 -0.022 0.000 0.944 249 Q HN 0.957 nan 8.270 nan 0.000 0.465 250 S N -2.874 112.811 115.700 -0.026 0.000 2.752 250 S HA 0.542 4.998 4.470 -0.025 0.000 0.284 250 S C 0.068 174.646 174.600 -0.038 0.000 1.189 250 S CA -0.026 58.154 58.200 -0.032 0.000 0.835 250 S CB 1.048 64.229 63.200 -0.032 0.000 1.192 250 S HN 0.289 nan 8.310 nan 0.000 0.506 251 T N -2.455 112.075 114.554 -0.041 0.000 3.186 251 T HA 0.196 4.531 4.350 -0.025 0.000 0.292 251 T C 1.615 176.292 174.700 -0.039 0.000 0.915 251 T CA 0.605 62.682 62.100 -0.040 0.000 0.902 251 T CB -0.751 68.095 68.868 -0.038 0.000 1.192 251 T HN 1.052 nan 8.240 nan 0.000 0.563 252 V N 0.857 120.748 119.914 -0.038 0.000 2.295 252 V HA 0.160 4.265 4.120 -0.025 0.000 0.246 252 V C 2.711 178.780 176.094 -0.043 0.000 1.049 252 V CA 2.055 64.336 62.300 -0.031 0.000 1.024 252 V CB -1.641 30.172 31.823 -0.015 0.000 0.648 252 V HN 0.517 nan 8.190 nan 0.000 0.447 253 G N -0.625 108.141 108.800 -0.057 0.000 2.650 253 G HA2 0.115 4.060 3.960 -0.025 0.000 0.214 253 G HA3 0.115 4.060 3.960 -0.025 0.000 0.214 253 G C 1.622 176.484 174.900 -0.064 0.000 1.136 253 G CA 0.812 45.871 45.100 -0.067 0.000 0.789 253 G HN 0.763 nan 8.290 nan 0.000 0.536 254 A N 1.212 123.999 122.820 -0.054 0.000 1.883 254 A HA 0.105 4.410 4.320 -0.025 0.000 0.217 254 A C 2.683 180.235 177.584 -0.053 0.000 1.186 254 A CA 2.134 54.139 52.037 -0.054 0.000 0.624 254 A CB -1.123 17.851 19.000 -0.044 0.000 0.822 254 A HN 0.464 nan 8.150 nan 0.000 0.444 255 G N -0.111 108.663 108.800 -0.043 0.000 2.514 255 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.217 255 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.217 255 G C 1.145 176.019 174.900 -0.043 0.000 1.198 255 G CA 1.301 46.380 45.100 -0.037 0.000 0.780 255 G HN 0.476 nan 8.290 nan 0.000 0.565 256 D N 0.355 120.725 120.400 -0.050 0.000 2.178 256 D HA -0.020 4.605 4.640 -0.025 0.000 0.202 256 D C 2.854 179.109 176.300 -0.076 0.000 0.974 256 D CA 1.001 54.967 54.000 -0.057 0.000 0.841 256 D CB -0.203 40.559 40.800 -0.064 0.000 0.953 256 D HN 0.258 nan 8.370 nan 0.000 0.478 257 S N 0.395 116.041 115.700 -0.089 0.000 2.368 257 S HA -0.097 4.358 4.470 -0.025 0.000 0.224 257 S C 1.897 176.425 174.600 -0.120 0.000 1.029 257 S CA 0.578 58.710 58.200 -0.114 0.000 0.988 257 S CB -0.083 63.048 63.200 -0.114 0.000 0.838 257 S HN 0.257 nan 8.310 nan 0.000 0.462 258 M N 1.259 120.801 119.600 -0.097 0.000 2.080 258 M HA -0.122 4.343 4.480 -0.025 0.000 0.260 258 M C 1.929 178.192 176.300 -0.061 0.000 1.068 258 M CA 1.535 56.783 55.300 -0.087 0.000 1.109 258 M CB -0.311 32.255 32.600 -0.055 0.000 1.342 258 M HN 0.150 nan 8.290 nan 0.000 0.405 259 V N 0.294 120.182 119.914 -0.044 0.000 2.343 259 V HA -0.208 3.897 4.120 -0.025 0.000 0.247 259 V C 2.565 178.647 176.094 -0.020 0.000 1.051 259 V CA 2.063 64.350 62.300 -0.022 0.000 1.036 259 V CB -1.683 30.130 31.823 -0.017 0.000 0.654 259 V HN 0.742 nan 8.190 nan 0.000 0.451 260 G N -0.382 108.393 108.800 -0.042 0.000 2.446 260 G HA2 -0.229 3.716 3.960 -0.025 0.000 0.217 260 G HA3 -0.229 3.716 3.960 -0.025 0.000 0.217 260 G C 1.777 176.672 174.900 -0.008 0.000 1.168 260 G CA 1.096 46.175 45.100 -0.035 0.000 0.771 260 G HN 0.609 nan 8.290 nan 0.000 0.551 261 A N 0.549 123.335 122.820 -0.057 0.000 1.902 261 A HA 0.057 4.362 4.320 -0.025 0.000 0.217 261 A C 2.483 180.172 177.584 0.174 0.000 1.181 261 A CA 1.806 53.828 52.037 -0.025 0.000 0.623 261 A CB -0.346 18.386 19.000 -0.447 0.000 0.818 261 A HN 0.383 nan 8.150 nan 0.000 0.443 262 M N -0.884 118.760 119.600 0.075 0.000 2.175 262 M HA -0.110 4.355 4.480 -0.025 0.000 0.264 262 M C 2.189 178.530 176.300 0.067 0.000 1.063 262 M CA 1.814 57.165 55.300 0.085 0.000 1.119 262 M CB -0.738 31.889 32.600 0.045 0.000 1.377 262 M HN 0.421 nan 8.290 nan 0.000 0.415 263 T N 1.417 116.000 114.554 0.049 0.000 2.746 263 T HA -0.119 4.216 4.350 -0.025 0.000 0.267 263 T C 1.850 176.572 174.700 0.038 0.000 1.039 263 T CA 1.000 63.122 62.100 0.036 0.000 1.142 263 T CB -0.265 68.618 68.868 0.025 0.000 0.866 263 T HN 0.327 nan 8.240 nan 0.000 0.444 264 L N 0.540 121.799 121.223 0.060 0.000 2.012 264 L HA -0.144 4.181 4.340 -0.025 0.000 0.210 264 L C 2.688 179.562 176.870 0.008 0.000 1.073 264 L CA 1.464 56.334 54.840 0.050 0.000 0.748 264 L CB -0.272 41.857 42.059 0.117 0.000 0.891 264 L HN 0.142 nan 8.230 nan 0.000 0.431 265 K N -0.306 120.103 120.400 0.015 0.000 2.057 265 K HA -0.201 4.104 4.320 -0.025 0.000 0.207 265 K C 1.935 178.523 176.600 -0.020 0.000 1.049 265 K CA 1.113 57.370 56.287 -0.049 0.000 0.931 265 K CB -0.690 31.789 32.500 -0.036 0.000 0.714 265 K HN 0.186 nan 8.250 nan 0.000 0.440 266 L N 1.099 122.327 121.223 0.008 0.000 2.046 266 L HA -0.088 4.237 4.340 -0.025 0.000 0.208 266 L C 2.113 178.985 176.870 0.003 0.000 1.077 266 L CA 1.913 56.759 54.840 0.010 0.000 0.747 266 L CB -0.751 41.320 42.059 0.020 0.000 0.896 266 L HN 0.136 nan 8.230 nan 0.000 0.432 267 A N -1.009 121.812 122.820 0.002 0.000 2.015 267 A HA -0.166 4.139 4.320 -0.025 0.000 0.219 267 A C 2.009 179.586 177.584 -0.012 0.000 1.163 267 A CA 1.573 53.609 52.037 -0.002 0.000 0.646 267 A CB -0.529 18.468 19.000 -0.005 0.000 0.806 267 A HN 0.637 nan 8.150 nan 0.000 0.448 268 E N -0.716 119.470 120.200 -0.024 0.000 2.476 268 E HA 0.002 4.337 4.350 -0.025 0.000 0.191 268 E C 0.087 176.671 176.600 -0.027 0.000 1.064 268 E CA -0.018 56.361 56.400 -0.034 0.000 0.866 268 E CB -0.026 29.636 29.700 -0.063 0.000 0.952 268 E HN 0.523 nan 8.360 nan 0.000 0.492 269 N N 0.607 119.298 118.700 -0.016 0.000 2.740 269 N HA -0.208 4.517 4.740 -0.025 0.000 0.248 269 N C -0.826 174.677 175.510 -0.012 0.000 1.062 269 N CA 0.664 53.708 53.050 -0.009 0.000 0.704 269 N CB -1.169 37.314 38.487 -0.006 0.000 0.968 269 N HN 0.307 nan 8.380 nan 0.000 0.547 270 A N -0.260 122.549 122.820 -0.018 0.000 2.296 270 A HA 0.610 4.915 4.320 -0.025 0.000 0.264 270 A C 0.932 178.517 177.584 0.002 0.000 1.097 270 A CA 0.215 52.242 52.037 -0.017 0.000 0.811 270 A CB 0.200 19.177 19.000 -0.038 0.000 1.072 270 A HN 0.915 nan 8.150 nan 0.000 0.495 271 S N -0.421 115.285 115.700 0.010 0.000 2.608 271 S HA 0.233 4.688 4.470 -0.025 0.000 0.261 271 S C 1.041 175.658 174.600 0.028 0.000 1.314 271 S CA 0.092 58.303 58.200 0.018 0.000 0.992 271 S CB 0.404 63.616 63.200 0.020 0.000 0.935 271 S HN 1.129 nan 8.310 nan 0.000 0.564 272 L N 1.195 122.434 121.223 0.028 0.000 2.017 272 L HA -0.109 4.216 4.340 -0.025 0.000 0.208 272 L C 2.667 179.567 176.870 0.049 0.000 1.073 272 L CA 2.113 56.974 54.840 0.034 0.000 0.745 272 L CB -1.149 40.926 42.059 0.027 0.000 0.894 272 L HN 0.886 nan 8.230 nan 0.000 0.432 273 E N -0.518 119.711 120.200 0.048 0.000 2.072 273 E HA -0.272 4.063 4.350 -0.025 0.000 0.191 273 E C 1.959 178.623 176.600 0.106 0.000 0.985 273 E CA 1.573 58.009 56.400 0.061 0.000 0.801 273 E CB -0.663 29.061 29.700 0.040 0.000 0.750 273 E HN 0.677 nan 8.360 nan 0.000 0.452 274 E N 0.741 121.006 120.200 0.108 0.000 2.058 274 E HA -0.164 4.171 4.350 -0.025 0.000 0.194 274 E C 2.175 178.876 176.600 0.168 0.000 0.997 274 E CA 1.419 57.922 56.400 0.172 0.000 0.801 274 E CB -0.193 29.566 29.700 0.098 0.000 0.746 274 E HN 0.233 nan 8.360 nan 0.000 0.450 275 M N 0.511 120.172 119.600 0.101 0.000 2.073 275 M HA -0.208 4.257 4.480 -0.025 0.000 0.258 275 M C 2.196 178.573 176.300 0.129 0.000 1.070 275 M CA 1.618 56.979 55.300 0.101 0.000 1.103 275 M CB -0.040 32.597 32.600 0.063 0.000 1.321 275 M HN 0.021 nan 8.290 nan 0.000 0.405 276 V N 0.328 120.307 119.914 0.109 0.000 2.358 276 V HA -0.252 3.853 4.120 -0.025 0.000 0.246 276 V C 2.412 178.586 176.094 0.135 0.000 1.047 276 V CA 1.947 64.305 62.300 0.096 0.000 1.035 276 V CB -0.911 30.954 31.823 0.070 0.000 0.658 276 V HN 0.498 nan 8.190 nan 0.000 0.452 277 R N -1.178 119.442 120.500 0.200 0.000 2.091 277 R HA -0.181 4.144 4.340 -0.025 0.000 0.238 277 R C 2.231 178.762 176.300 0.386 0.000 1.136 277 R CA 1.945 58.220 56.100 0.292 0.000 0.959 277 R CB -0.402 30.109 30.300 0.352 0.000 0.856 277 R HN 0.483 nan 8.270 nan 0.000 0.437 278 F N 0.481 120.492 119.950 0.102 0.000 2.186 278 F HA -0.009 4.502 4.527 -0.026 0.000 0.299 278 F C 2.118 177.867 175.800 -0.086 0.000 1.090 278 F CA 1.402 59.278 58.000 -0.207 0.000 1.307 278 F CB -0.691 38.041 39.000 -0.445 0.000 1.019 278 F HN 0.006 nan 8.300 nan 0.000 0.489 279 G N -0.323 108.480 108.800 0.006 0.000 2.421 279 G HA2 -0.205 3.740 3.960 -0.025 0.000 0.216 279 G HA3 -0.205 3.740 3.960 -0.025 0.000 0.216 279 G C 1.806 176.660 174.900 -0.076 0.000 1.171 279 G CA 1.187 46.246 45.100 -0.069 0.000 0.775 279 G HN 0.290 nan 8.290 nan 0.000 0.543 280 V N 1.535 121.447 119.914 -0.004 0.000 2.427 280 V HA -0.085 4.021 4.120 -0.025 0.000 0.248 280 V C 3.313 179.401 176.094 -0.009 0.000 1.051 280 V CA 1.850 64.153 62.300 0.005 0.000 1.048 280 V CB -0.745 31.107 31.823 0.048 0.000 0.666 280 V HN 0.480 nan 8.190 nan 0.000 0.456 281 A N 0.155 122.980 122.820 0.008 0.000 1.908 281 A HA -0.166 4.139 4.320 -0.025 0.000 0.218 281 A C 2.418 179.921 177.584 -0.134 0.000 1.181 281 A CA 2.286 54.319 52.037 -0.007 0.000 0.627 281 A CB -0.765 18.292 19.000 0.095 0.000 0.818 281 A HN 0.568 nan 8.150 nan 0.000 0.445 282 A N -0.662 121.993 122.820 -0.275 0.000 1.897 282 A HA 0.201 4.506 4.320 -0.025 0.000 0.215 282 A C 2.428 179.917 177.584 -0.158 0.000 1.181 282 A CA 1.795 53.660 52.037 -0.287 0.000 0.620 282 A CB -1.384 17.361 19.000 -0.423 0.000 0.821 282 A HN 0.718 nan 8.150 nan 0.000 0.443 283 G N -0.679 108.047 108.800 -0.123 0.000 2.459 283 G HA2 -0.248 3.697 3.960 -0.025 0.000 0.217 283 G HA3 -0.248 3.697 3.960 -0.025 0.000 0.217 283 G C 1.967 176.830 174.900 -0.062 0.000 1.183 283 G CA 1.596 46.649 45.100 -0.079 0.000 0.776 283 G HN 0.564 nan 8.290 nan 0.000 0.552 284 S N 0.872 116.542 115.700 -0.051 0.000 2.359 284 S HA -0.045 4.410 4.470 -0.025 0.000 0.224 284 S C 2.754 177.326 174.600 -0.047 0.000 1.035 284 S CA 1.825 60.002 58.200 -0.039 0.000 1.018 284 S CB -0.584 62.603 63.200 -0.022 0.000 0.876 284 S HN 0.619 nan 8.310 nan 0.000 0.448 285 A N 1.465 124.251 122.820 -0.057 0.000 1.908 285 A HA 0.074 4.379 4.320 -0.025 0.000 0.218 285 A C 2.496 180.052 177.584 -0.047 0.000 1.181 285 A CA 2.124 54.129 52.037 -0.053 0.000 0.627 285 A CB -1.479 17.482 19.000 -0.065 0.000 0.818 285 A HN 0.831 nan 8.150 nan 0.000 0.445 286 A N -0.337 122.450 122.820 -0.054 0.000 1.933 286 A HA -0.116 4.189 4.320 -0.025 0.000 0.218 286 A C 2.370 179.926 177.584 -0.046 0.000 1.175 286 A CA 2.473 54.481 52.037 -0.048 0.000 0.628 286 A CB -1.466 17.499 19.000 -0.060 0.000 0.814 286 A HN 0.904 nan 8.150 nan 0.000 0.444 287 T N -1.811 112.716 114.554 -0.045 0.000 3.098 287 T HA 0.065 4.400 4.350 -0.025 0.000 0.266 287 T C 1.551 176.228 174.700 -0.039 0.000 1.145 287 T CA 1.124 63.200 62.100 -0.041 0.000 1.092 287 T CB -0.518 68.328 68.868 -0.037 0.000 0.908 287 T HN 0.336 nan 8.240 nan 0.000 0.526 288 L N 0.322 121.521 121.223 -0.040 0.000 2.217 288 L HA 0.147 4.472 4.340 -0.025 0.000 0.211 288 L C 1.101 177.945 176.870 -0.043 0.000 1.107 288 L CA 0.361 55.177 54.840 -0.039 0.000 0.783 288 L CB -0.444 41.592 42.059 -0.038 0.000 0.919 288 L HN 0.289 nan 8.230 nan 0.000 0.442 289 N N -0.545 118.127 118.700 -0.047 0.000 2.491 289 N HA 0.130 4.856 4.740 -0.025 0.000 0.279 289 N C 0.465 175.935 175.510 -0.068 0.000 1.236 289 N CA -0.406 52.609 53.050 -0.059 0.000 0.982 289 N CB 0.543 38.999 38.487 -0.053 0.000 1.194 289 N HN 0.001 nan 8.380 nan 0.000 0.582 290 Q N -0.438 119.307 119.800 -0.091 0.000 2.435 290 Q HA 0.147 4.472 4.340 -0.025 0.000 0.207 290 Q C 0.592 176.556 176.000 -0.061 0.000 0.956 290 Q CA 0.749 56.499 55.803 -0.088 0.000 0.917 290 Q CB 0.340 28.975 28.738 -0.172 0.000 0.997 290 Q HN 0.920 nan 8.270 nan 0.000 0.497 291 G N -0.069 108.683 108.800 -0.079 0.000 4.241 291 G HA2 -0.240 3.705 3.960 -0.025 0.000 0.193 291 G HA3 -0.240 3.705 3.960 -0.025 0.000 0.193 291 G C 1.054 175.873 174.900 -0.135 0.000 1.789 291 G CA 0.168 45.209 45.100 -0.098 0.000 1.025 291 G HN 0.295 nan 8.290 nan 0.000 0.346 292 T N -0.447 114.002 114.554 -0.175 0.000 3.113 292 T HA 0.248 4.583 4.350 -0.025 0.000 0.256 292 T C 1.999 176.645 174.700 -0.091 0.000 1.131 292 T CA 1.051 63.038 62.100 -0.190 0.000 1.074 292 T CB 0.159 68.876 68.868 -0.252 0.000 0.944 292 T HN 0.189 nan 8.240 nan 0.000 0.516 293 R N 0.744 121.212 120.500 -0.053 0.000 2.200 293 R HA 0.393 4.718 4.340 -0.025 0.000 0.208 293 R C 1.100 177.448 176.300 0.079 0.000 1.033 293 R CA 0.034 56.145 56.100 0.017 0.000 1.000 293 R CB -0.951 29.348 30.300 -0.001 0.000 0.906 293 R HN 0.518 nan 8.270 nan 0.000 0.462 294 L N -1.335 119.890 121.223 0.003 0.000 5.621 294 L HA -0.271 4.054 4.340 -0.025 0.000 0.281 294 L C 0.200 177.097 176.870 0.045 0.000 1.106 294 L CA 0.692 55.524 54.840 -0.013 0.000 1.259 294 L CB -1.292 40.708 42.059 -0.099 0.000 2.049 294 L HN 0.324 nan 8.230 nan 0.000 0.852 295 C N 0.116 119.432 119.300 0.027 0.000 2.585 295 C HA 0.550 4.995 4.460 -0.025 0.000 0.406 295 C C 0.969 176.047 174.990 0.146 0.000 1.312 295 C CA -0.242 58.794 59.018 0.031 0.000 1.924 295 C CB 0.152 27.857 27.740 -0.059 0.000 2.578 295 C HN 0.806 nan 8.230 nan 0.000 0.580 296 S N 1.053 116.795 115.700 0.069 0.000 2.632 296 S HA 0.213 4.668 4.470 -0.025 0.000 0.271 296 S C 0.774 175.416 174.600 0.071 0.000 1.260 296 S CA 0.269 58.504 58.200 0.057 0.000 1.010 296 S CB 0.425 63.631 63.200 0.010 0.000 0.965 296 S HN 0.990 nan 8.310 nan 0.000 0.534 297 H N 1.168 120.244 119.070 0.010 0.000 2.353 297 H HA -0.079 4.462 4.556 -0.025 0.000 0.300 297 H C 1.064 176.415 175.328 0.040 0.000 1.090 297 H CA 2.485 58.554 56.048 0.035 0.000 1.327 297 H CB -0.170 29.611 29.762 0.032 0.000 1.383 297 H HN 0.717 nan 8.280 nan 0.000 0.508 298 D N 0.115 120.580 120.400 0.108 0.000 2.123 298 D HA -0.120 4.505 4.640 -0.025 0.000 0.200 298 D C 1.763 178.062 176.300 -0.002 0.000 0.976 298 D CA 1.101 55.139 54.000 0.063 0.000 0.831 298 D CB -0.342 40.517 40.800 0.098 0.000 0.974 298 D HN 0.459 nan 8.370 nan 0.000 0.469 299 D N 0.116 120.514 120.400 -0.004 0.000 2.104 299 D HA -0.105 4.520 4.640 -0.025 0.000 0.194 299 D C 1.947 178.232 176.300 -0.025 0.000 0.994 299 D CA 1.227 55.218 54.000 -0.016 0.000 0.830 299 D CB -0.395 40.393 40.800 -0.021 0.000 0.959 299 D HN 0.168 nan 8.370 nan 0.000 0.452 300 T N 0.634 115.152 114.554 -0.059 0.000 2.746 300 T HA -0.165 4.171 4.350 -0.025 0.000 0.267 300 T C 1.952 176.658 174.700 0.010 0.000 1.039 300 T CA 1.105 63.153 62.100 -0.086 0.000 1.142 300 T CB -0.142 68.603 68.868 -0.206 0.000 0.866 300 T HN -0.002 nan 8.240 nan 0.000 0.444 301 Q N 1.070 120.852 119.800 -0.031 0.000 2.079 301 Q HA 0.011 4.336 4.340 -0.025 0.000 0.200 301 Q C 2.209 178.282 176.000 0.122 0.000 0.974 301 Q CA 1.494 57.336 55.803 0.064 0.000 0.840 301 Q CB -0.193 28.492 28.738 -0.089 0.000 0.898 301 Q HN 0.480 nan 8.270 nan 0.000 0.430 302 K N -0.178 120.262 120.400 0.066 0.000 2.002 302 K HA -0.127 4.178 4.320 -0.025 0.000 0.209 302 K C 1.912 178.576 176.600 0.107 0.000 1.048 302 K CA 1.446 57.776 56.287 0.071 0.000 0.930 302 K CB -0.230 32.290 32.500 0.033 0.000 0.714 302 K HN 0.210 nan 8.250 nan 0.000 0.438 303 I N 0.148 120.775 120.570 0.095 0.000 2.226 303 I HA -0.289 3.866 4.170 -0.025 0.000 0.245 303 I C 2.303 178.561 176.117 0.234 0.000 1.100 303 I CA 1.337 62.713 61.300 0.127 0.000 1.374 303 I CB -0.344 37.694 38.000 0.063 0.000 1.057 303 I HN 0.288 nan 8.210 nan 0.000 0.413 304 Y N 1.559 121.921 120.300 0.103 0.000 2.181 304 Y HA -0.311 4.225 4.550 -0.023 0.000 0.288 304 Y C 2.603 178.576 175.900 0.120 0.000 1.146 304 Y CA 1.574 59.759 58.100 0.142 0.000 1.164 304 Y CB -0.100 38.501 38.460 0.236 0.000 0.982 304 Y HN 0.129 nan 8.280 nan 0.000 0.515 305 A N -0.317 122.528 122.820 0.041 0.000 1.908 305 A HA -0.279 4.026 4.320 -0.025 0.000 0.218 305 A C 2.070 179.629 177.584 -0.042 0.000 1.181 305 A CA 1.773 53.771 52.037 -0.064 0.000 0.627 305 A CB -1.575 17.444 19.000 0.032 0.000 0.818 305 A HN 0.782 nan 8.150 nan 0.000 0.445 306 Y N 0.458 120.726 120.300 -0.054 0.000 2.145 306 Y HA -0.143 4.392 4.550 -0.025 0.000 0.286 306 Y C 1.895 177.759 175.900 -0.060 0.000 1.145 306 Y CA 1.943 60.017 58.100 -0.043 0.000 1.148 306 Y CB -0.282 38.169 38.460 -0.015 0.000 0.981 306 Y HN 0.195 nan 8.280 nan 0.000 0.507 307 L N -0.585 120.628 121.223 -0.017 0.000 2.201 307 L HA -0.172 4.153 4.340 -0.025 0.000 0.212 307 L C 2.033 178.776 176.870 -0.212 0.000 1.105 307 L CA 1.345 56.124 54.840 -0.102 0.000 0.775 307 L CB -0.455 41.656 42.059 0.087 0.000 0.913 307 L HN 0.141 nan 8.230 nan 0.000 0.440 308 S N -1.127 114.404 115.700 -0.281 0.000 2.593 308 S HA 0.113 4.568 4.470 -0.025 0.000 0.217 308 S C 0.954 175.418 174.600 -0.227 0.000 0.966 308 S CA -0.203 57.818 58.200 -0.298 0.000 0.914 308 S CB -0.059 62.839 63.200 -0.503 0.000 0.776 308 S HN 0.277 nan 8.310 nan 0.000 0.523 309 R N 0.000 120.354 120.500 -0.243 0.000 2.786 309 R HA 0.000 4.325 4.340 -0.025 0.000 0.208 309 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 309 R CB 0.000 30.148 30.300 -0.253 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535