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 1mmy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.635 174.600 0.058 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 I N 1.722 122.322 120.570 0.051 0.000 2.509 3 I HA 0.623 4.788 4.170 -0.009 0.000 0.293 3 I C -0.682 175.460 176.117 0.042 0.000 1.020 3 I CA -0.621 60.710 61.300 0.052 0.000 1.088 3 I CB 2.102 40.138 38.000 0.060 0.000 1.267 3 I HN 0.481 nan 8.210 nan 0.000 0.430 4 K N 6.902 127.322 120.400 0.034 0.000 2.482 4 K HA 0.615 4.930 4.320 -0.009 0.000 0.251 4 K C -1.261 175.357 176.600 0.030 0.000 0.936 4 K CA -0.497 55.808 56.287 0.031 0.000 0.791 4 K CB 2.800 35.313 32.500 0.021 0.000 1.213 4 K HN 0.483 nan 8.250 nan 0.000 0.428 5 I N 3.570 124.171 120.570 0.050 0.000 2.406 5 I HA 0.446 4.611 4.170 -0.009 0.000 0.290 5 I C 0.117 176.276 176.117 0.071 0.000 0.999 5 I CA -0.681 60.659 61.300 0.068 0.000 1.124 5 I CB 1.481 39.552 38.000 0.119 0.000 1.289 5 I HN 0.503 nan 8.210 nan 0.000 0.441 6 R N 2.862 123.404 120.500 0.070 0.000 2.799 6 R HA 0.547 4.881 4.340 -0.009 0.000 0.270 6 R C -1.346 175.032 176.300 0.130 0.000 1.010 6 R CA -0.966 55.188 56.100 0.090 0.000 0.916 6 R CB 1.319 31.666 30.300 0.078 0.000 1.228 6 R HN 0.418 nan 8.270 nan 0.000 0.469 7 D N 0.481 120.963 120.400 0.137 0.000 2.390 7 D HA -0.003 4.632 4.640 -0.009 0.000 0.249 7 D C -0.505 175.947 176.300 0.253 0.000 1.144 7 D CA -0.160 53.939 54.000 0.165 0.000 0.880 7 D CB 0.540 41.410 40.800 0.116 0.000 1.182 7 D HN 0.492 nan 8.370 nan 0.000 0.451 8 F N 2.934 122.918 119.950 0.056 0.000 2.678 8 F HA 0.401 4.923 4.527 -0.009 0.000 0.305 8 F C 0.642 176.476 175.800 0.057 0.000 1.090 8 F CA 0.749 58.782 58.000 0.056 0.000 1.272 8 F CB 0.097 39.129 39.000 0.053 0.000 1.060 8 F HN 0.620 nan 8.300 nan 0.000 0.576 9 G N 0.367 109.191 108.800 0.040 0.000 2.674 9 G HA2 -0.034 3.921 3.960 -0.009 0.000 0.686 9 G HA3 -0.034 3.921 3.960 -0.009 0.000 0.686 9 G C 0.187 175.082 174.900 -0.009 0.000 1.195 9 G CA -0.595 44.473 45.100 -0.054 0.000 0.776 9 G HN 0.448 nan 8.290 nan 0.000 0.654 10 L N -0.205 121.013 121.223 -0.008 0.000 4.429 10 L HA -0.230 4.104 4.340 -0.009 0.000 0.422 10 L C 2.132 179.027 176.870 0.042 0.000 1.149 10 L CA 1.706 56.550 54.840 0.008 0.000 0.972 10 L CB -1.434 40.622 42.059 -0.004 0.000 2.059 10 L HN 2.989 nan 8.230 nan 0.000 0.870 11 G N -1.112 107.726 108.800 0.062 0.000 2.195 11 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.246 11 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.246 11 G C 0.316 175.294 174.900 0.130 0.000 0.984 11 G CA 0.593 45.745 45.100 0.086 0.000 0.633 11 G HN 0.993 nan 8.290 nan 0.000 0.525 12 S N 0.192 115.981 115.700 0.150 0.000 2.614 12 S HA 0.644 5.109 4.470 -0.009 0.000 0.265 12 S C -0.479 174.271 174.600 0.250 0.000 1.303 12 S CA -0.094 58.233 58.200 0.211 0.000 1.000 12 S CB 2.039 65.381 63.200 0.237 0.000 0.935 12 S HN 0.170 nan 8.310 nan 0.000 0.551 13 D N 0.231 120.774 120.400 0.238 0.000 2.269 13 D HA 0.570 5.204 4.640 -0.009 0.000 0.244 13 D C -1.051 175.278 176.300 0.048 0.000 0.992 13 D CA -0.445 53.667 54.000 0.187 0.000 0.894 13 D CB 1.603 42.535 40.800 0.220 0.000 1.248 13 D HN 0.467 nan 8.370 nan 0.000 0.468 14 L N 1.697 122.912 121.223 -0.013 0.000 2.325 14 L HA 0.510 4.845 4.340 -0.009 0.000 0.281 14 L C -1.445 175.346 176.870 -0.131 0.000 1.004 14 L CA -0.424 54.280 54.840 -0.228 0.000 0.823 14 L CB 1.072 42.916 42.059 -0.359 0.000 1.236 14 L HN 0.256 nan 8.230 nan 0.000 0.415 15 I N 4.103 124.584 120.570 -0.149 0.000 2.354 15 I HA 0.423 4.588 4.170 -0.009 0.000 0.286 15 I C -0.162 175.896 176.117 -0.098 0.000 1.007 15 I CA 0.184 61.441 61.300 -0.070 0.000 1.167 15 I CB 1.594 39.562 38.000 -0.053 0.000 1.320 15 I HN 0.510 nan 8.210 nan 0.000 0.458 16 S N 7.139 122.789 115.700 -0.084 0.000 2.449 16 S HA 0.702 5.167 4.470 -0.009 0.000 0.310 16 S C -0.375 174.197 174.600 -0.046 0.000 1.096 16 S CA -0.652 57.475 58.200 -0.122 0.000 1.095 16 S CB 0.823 63.962 63.200 -0.101 0.000 1.007 16 S HN 0.342 nan 8.310 nan 0.000 0.474 17 L N 2.665 123.851 121.223 -0.062 0.000 2.322 17 L HA 0.621 4.956 4.340 -0.009 0.000 0.281 17 L C -0.177 176.758 176.870 0.109 0.000 1.014 17 L CA -0.628 54.250 54.840 0.063 0.000 0.815 17 L CB 1.712 43.878 42.059 0.178 0.000 1.247 17 L HN 0.424 nan 8.230 nan 0.000 0.421 18 T N 1.982 116.623 114.554 0.146 0.000 2.815 18 T HA 0.302 4.646 4.350 -0.009 0.000 0.289 18 T C -0.106 174.702 174.700 0.180 0.000 1.000 18 T CA -0.746 61.456 62.100 0.170 0.000 0.958 18 T CB 1.157 70.082 68.868 0.095 0.000 0.944 18 T HN 0.713 nan 8.240 nan 0.000 0.442 19 N N 2.591 121.427 118.700 0.226 0.000 2.431 19 N HA 0.274 5.009 4.740 -0.009 0.000 0.289 19 N C 0.989 176.532 175.510 0.055 0.000 1.277 19 N CA -0.693 52.408 53.050 0.084 0.000 0.972 19 N CB 0.548 38.974 38.487 -0.100 0.000 1.143 19 N HN 0.234 nan 8.380 nan 0.000 0.578 20 K N -1.182 119.224 120.400 0.010 0.000 2.209 20 K HA 0.063 4.378 4.320 -0.009 0.000 0.204 20 K C 1.477 178.092 176.600 0.025 0.000 1.048 20 K CA 1.344 57.639 56.287 0.014 0.000 0.940 20 K CB -0.358 32.140 32.500 -0.003 0.000 0.729 20 K HN 0.635 nan 8.250 nan 0.000 0.451 21 A N -0.463 122.376 122.820 0.033 0.000 2.208 21 A HA 0.203 4.518 4.320 -0.009 0.000 0.209 21 A C 1.409 179.034 177.584 0.067 0.000 1.161 21 A CA 0.851 52.916 52.037 0.047 0.000 0.782 21 A CB -0.295 18.736 19.000 0.051 0.000 0.816 21 A HN 0.386 nan 8.150 nan 0.000 0.477 22 G N -1.709 107.141 108.800 0.084 0.000 2.176 22 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.253 22 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.253 22 G C 0.172 175.143 174.900 0.118 0.000 0.979 22 G CA 0.113 45.262 45.100 0.082 0.000 0.641 22 G HN 0.785 nan 8.290 nan 0.000 0.530 23 V N 1.419 121.452 119.914 0.199 0.000 2.583 23 V HA 0.591 4.706 4.120 -0.009 0.000 0.287 23 V C 0.714 176.990 176.094 0.304 0.000 1.051 23 V CA 0.372 62.838 62.300 0.276 0.000 1.010 23 V CB 1.557 33.658 31.823 0.464 0.000 0.988 23 V HN 0.280 nan 8.190 nan 0.000 0.478 24 T N 6.272 120.925 114.554 0.165 0.000 2.779 24 T HA 0.629 4.974 4.350 -0.009 0.000 0.280 24 T C -0.471 174.162 174.700 -0.113 0.000 0.987 24 T CA -0.140 61.985 62.100 0.042 0.000 0.966 24 T CB 1.189 70.063 68.868 0.010 0.000 0.933 24 T HN 0.540 nan 8.240 nan 0.000 0.442 25 I N 2.303 122.627 120.570 -0.410 0.000 2.545 25 I HA 0.574 4.739 4.170 -0.009 0.000 0.292 25 I C -0.785 174.821 176.117 -0.852 0.000 1.040 25 I CA -0.336 60.457 61.300 -0.846 0.000 1.068 25 I CB 1.535 38.592 38.000 -1.571 0.000 1.251 25 I HN 0.578 nan 8.210 nan 0.000 0.424 26 S N 6.201 121.300 115.700 -1.002 0.000 2.526 26 S HA 0.727 5.192 4.470 -0.009 0.000 0.293 26 S C -1.080 172.805 174.600 -1.193 0.000 1.092 26 S CA -0.468 57.205 58.200 -0.877 0.000 0.980 26 S CB 1.583 64.481 63.200 -0.503 0.000 1.048 26 S HN 0.416 nan 8.310 nan 0.000 0.483 27 F N 0.238 119.944 119.950 -0.407 0.000 2.620 27 F HA 0.776 5.298 4.527 -0.009 0.000 0.320 27 F C 0.473 176.034 175.800 -0.398 0.000 1.069 27 F CA -0.834 56.911 58.000 -0.425 0.000 0.953 27 F CB 2.050 40.861 39.000 -0.316 0.000 1.322 27 F HN 0.475 nan 8.300 nan 0.000 0.479 28 T N 0.056 114.487 114.554 -0.204 0.000 2.900 28 T HA 0.230 4.575 4.350 -0.009 0.000 0.295 28 T C 0.398 174.954 174.700 -0.240 0.000 1.044 28 T CA -0.778 61.191 62.100 -0.217 0.000 0.995 28 T CB 0.897 69.624 68.868 -0.234 0.000 1.072 28 T HN 0.699 nan 8.240 nan 0.000 0.473 29 N N 3.342 122.034 118.700 -0.014 0.000 2.512 29 N HA -0.019 4.716 4.740 -0.009 0.000 0.183 29 N C 0.686 176.216 175.510 0.034 0.000 1.073 29 N CA 0.083 53.192 53.050 0.098 0.000 0.911 29 N CB -0.490 38.279 38.487 0.470 0.000 0.964 29 N HN 0.468 nan 8.380 nan 0.000 0.447 30 L N 1.205 122.435 121.223 0.011 0.000 2.536 30 L HA 0.369 4.704 4.340 -0.009 0.000 0.282 30 L C 0.992 177.802 176.870 -0.099 0.000 1.147 30 L CA 0.752 55.613 54.840 0.035 0.000 0.936 30 L CB -0.512 41.582 42.059 0.058 0.000 1.279 30 L HN 0.458 nan 8.230 nan 0.000 0.461 31 G N 3.614 112.399 108.800 -0.025 0.000 2.136 31 G HA2 -0.071 3.883 3.960 -0.009 0.000 0.242 31 G HA3 -0.071 3.883 3.960 -0.009 0.000 0.242 31 G C 0.714 175.245 174.900 -0.615 0.000 0.989 31 G CA -0.001 45.029 45.100 -0.117 0.000 0.682 31 G HN 2.027 nan 8.290 nan 0.000 0.522 32 A N -1.117 121.004 122.820 -1.164 0.000 2.415 32 A HA -0.001 4.314 4.320 -0.009 0.000 0.292 32 A C 0.812 177.896 177.584 -0.835 0.000 1.452 32 A CA 2.684 53.728 52.037 -1.654 0.000 0.750 32 A CB -1.444 16.378 19.000 -1.963 0.000 1.099 32 A HN 2.361 nan 8.150 nan 0.000 0.391 33 R N 0.122 120.227 120.500 -0.658 0.000 2.803 33 R HA 0.825 5.160 4.340 -0.009 0.000 0.276 33 R C -0.229 175.909 176.300 -0.271 0.000 0.978 33 R CA -0.884 55.005 56.100 -0.352 0.000 0.939 33 R CB 1.170 31.276 30.300 -0.323 0.000 1.179 33 R HN 0.761 nan 8.270 nan 0.000 0.472 34 I N 4.270 124.716 120.570 -0.207 0.000 2.352 34 I HA 0.087 4.252 4.170 -0.009 0.000 0.290 34 I C 0.014 175.921 176.117 -0.350 0.000 1.036 34 I CA -0.354 60.727 61.300 -0.366 0.000 1.336 34 I CB 1.504 39.165 38.000 -0.565 0.000 1.407 34 I HN 0.647 nan 8.210 nan 0.000 0.497 35 V N 5.831 125.479 119.914 -0.445 0.000 2.672 35 V HA 0.183 4.298 4.120 -0.009 0.000 0.242 35 V C 0.273 176.243 176.094 -0.207 0.000 1.059 35 V CA 0.792 62.950 62.300 -0.238 0.000 1.081 35 V CB -0.241 31.399 31.823 -0.305 0.000 0.752 35 V HN 0.766 nan 8.190 nan 0.000 0.472 36 D N -2.710 117.479 120.400 -0.351 0.000 2.583 36 D HA 0.385 5.019 4.640 -0.009 0.000 0.248 36 D C -2.302 173.843 176.300 -0.258 0.000 1.209 36 D CA -0.418 53.447 54.000 -0.226 0.000 0.848 36 D CB 2.359 43.077 40.800 -0.137 0.000 1.431 36 D HN -0.046 nan 8.370 nan 0.000 0.436 37 W N 3.529 124.655 121.300 -0.290 0.000 3.089 37 W HA 0.336 4.991 4.660 -0.009 0.000 0.333 37 W C -1.673 174.791 176.519 -0.091 0.000 1.053 37 W CA -0.596 56.569 57.345 -0.299 0.000 1.257 37 W CB 0.556 29.823 29.460 -0.322 0.000 1.281 37 W HN 0.464 nan 8.180 nan 0.000 0.427 38 Q N 3.700 123.577 119.800 0.128 0.000 2.389 38 Q HA 0.699 5.034 4.340 -0.009 0.000 0.277 38 Q C -1.748 174.233 176.000 -0.031 0.000 1.082 38 Q CA -1.072 54.736 55.803 0.008 0.000 0.810 38 Q CB 3.595 32.344 28.738 0.020 0.000 1.374 38 Q HN 0.364 nan 8.270 nan 0.000 0.422 39 K N 1.594 121.943 120.400 -0.085 0.000 2.443 39 K HA 0.212 4.527 4.320 -0.009 0.000 0.252 39 K C -1.075 175.484 176.600 -0.068 0.000 0.933 39 K CA -0.441 55.808 56.287 -0.064 0.000 0.792 39 K CB 1.080 33.530 32.500 -0.083 0.000 1.185 39 K HN 0.787 nan 8.250 nan 0.000 0.425 40 D N 3.144 123.518 120.400 -0.043 0.000 2.686 40 D HA -0.201 4.434 4.640 -0.009 0.000 0.235 40 D C 0.604 176.861 176.300 -0.072 0.000 1.160 40 D CA 1.819 55.791 54.000 -0.046 0.000 0.645 40 D CB -1.104 39.672 40.800 -0.041 0.000 1.039 40 D HN 1.088 nan 8.370 nan 0.000 0.423 41 G N -0.399 108.347 108.800 -0.090 0.000 2.155 41 G HA2 -0.383 3.572 3.960 -0.009 0.000 0.257 41 G HA3 -0.383 3.572 3.960 -0.009 0.000 0.257 41 G C 0.295 175.059 174.900 -0.227 0.000 0.983 41 G CA 0.920 45.935 45.100 -0.142 0.000 0.676 41 G HN 0.628 nan 8.290 nan 0.000 0.528 42 K N 0.672 120.954 120.400 -0.197 0.000 2.244 42 K HA 0.571 4.886 4.320 -0.009 0.000 0.260 42 K C 0.153 176.628 176.600 -0.207 0.000 0.951 42 K CA -0.943 55.212 56.287 -0.221 0.000 0.826 42 K CB 0.578 33.006 32.500 -0.120 0.000 1.108 42 K HN 0.193 nan 8.250 nan 0.000 0.433 43 H N 4.758 123.800 119.070 -0.048 0.000 2.610 43 H HA 0.115 4.666 4.556 -0.008 0.000 0.336 43 H C 0.608 175.929 175.328 -0.011 0.000 1.087 43 H CA 0.053 56.083 56.048 -0.030 0.000 1.405 43 H CB 1.028 30.788 29.762 -0.002 0.000 1.460 43 H HN 0.584 nan 8.280 nan 0.000 0.538 44 L N 3.229 124.526 121.223 0.124 0.000 2.513 44 L HA 0.198 4.532 4.340 -0.009 0.000 0.222 44 L C 0.904 177.907 176.870 0.222 0.000 1.096 44 L CA 0.440 55.343 54.840 0.105 0.000 0.857 44 L CB 0.204 42.213 42.059 -0.084 0.000 1.026 44 L HN 0.473 nan 8.230 nan 0.000 0.469 45 I N -3.347 117.311 120.570 0.146 0.000 3.145 45 I HA 0.440 4.604 4.170 -0.009 0.000 0.313 45 I C -0.797 175.303 176.117 -0.029 0.000 1.122 45 I CA -1.006 60.310 61.300 0.027 0.000 0.987 45 I CB 1.749 39.696 38.000 -0.088 0.000 1.236 45 I HN -0.264 nan 8.210 nan 0.000 0.453 46 L N 2.136 123.299 121.223 -0.100 0.000 2.334 46 L HA 0.887 5.222 4.340 -0.009 0.000 0.277 46 L C 0.378 177.176 176.870 -0.119 0.000 1.075 46 L CA -0.360 54.346 54.840 -0.223 0.000 0.804 46 L CB 1.047 42.771 42.059 -0.559 0.000 1.174 46 L HN 0.984 nan 8.230 nan 0.000 0.438 47 G N 1.365 110.088 108.800 -0.128 0.000 2.547 47 G HA2 0.505 4.460 3.960 -0.009 0.000 0.291 47 G HA3 0.505 4.460 3.960 -0.009 0.000 0.291 47 G C -1.571 173.062 174.900 -0.444 0.000 1.471 47 G CA -0.637 44.348 45.100 -0.191 0.000 0.798 47 G HN 0.301 nan 8.290 nan 0.000 0.504 48 F N -0.574 119.259 119.950 -0.195 0.000 2.461 48 F HA 0.425 4.946 4.527 -0.009 0.000 0.337 48 F C 0.966 176.808 175.800 0.069 0.000 1.079 48 F CA -0.892 56.890 58.000 -0.363 0.000 1.032 48 F CB 1.714 40.235 39.000 -0.799 0.000 1.327 48 F HN 0.339 nan 8.300 nan 0.000 0.491 49 D N -0.332 120.220 120.400 0.253 0.000 2.349 49 D HA 0.075 4.710 4.640 -0.009 0.000 0.214 49 D C -0.147 176.219 176.300 0.111 0.000 1.063 49 D CA 0.519 54.690 54.000 0.286 0.000 0.847 49 D CB 0.493 41.434 40.800 0.235 0.000 0.933 49 D HN 0.394 nan 8.370 nan 0.000 0.513 50 S N -1.296 114.255 115.700 -0.248 0.000 2.588 50 S HA 0.550 5.015 4.470 -0.009 0.000 0.269 50 S C 0.684 174.783 174.600 -0.834 0.000 1.157 50 S CA -0.358 57.295 58.200 -0.911 0.000 0.824 50 S CB 1.821 64.748 63.200 -0.454 0.000 1.126 50 S HN -0.105 nan 8.310 nan 0.000 0.464 51 A N 1.442 123.671 122.820 -0.985 0.000 1.902 51 A HA -0.029 4.286 4.320 -0.009 0.000 0.217 51 A C 1.990 179.514 177.584 -0.100 0.000 1.181 51 A CA 1.925 53.799 52.037 -0.273 0.000 0.623 51 A CB -0.966 17.955 19.000 -0.132 0.000 0.818 51 A HN 0.886 nan 8.150 nan 0.000 0.443 52 K N -0.281 119.999 120.400 -0.199 0.000 2.103 52 K HA -0.201 4.113 4.320 -0.009 0.000 0.207 52 K C 1.919 178.381 176.600 -0.230 0.000 1.048 52 K CA 1.718 57.903 56.287 -0.170 0.000 0.930 52 K CB -0.151 32.246 32.500 -0.171 0.000 0.716 52 K HN 0.663 nan 8.250 nan 0.000 0.444 53 E N -0.845 119.146 120.200 -0.348 0.000 2.110 53 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 53 E C 1.821 177.958 176.600 -0.771 0.000 0.988 53 E CA 1.367 57.357 56.400 -0.683 0.000 0.804 53 E CB -0.098 29.029 29.700 -0.955 0.000 0.745 53 E HN 0.413 nan 8.360 nan 0.000 0.458 54 Y N 0.686 120.811 120.300 -0.292 0.000 2.224 54 Y HA -0.179 4.366 4.550 -0.009 0.000 0.289 54 Y C 2.197 178.038 175.900 -0.098 0.000 1.146 54 Y CA 0.855 58.940 58.100 -0.025 0.000 1.182 54 Y CB -0.016 38.535 38.460 0.151 0.000 0.983 54 Y HN 0.020 nan 8.280 nan 0.000 0.524 55 L N -0.434 120.803 121.223 0.023 0.000 2.109 55 L HA -0.171 4.164 4.340 -0.009 0.000 0.207 55 L C 1.961 178.772 176.870 -0.098 0.000 1.086 55 L CA 1.459 56.278 54.840 -0.035 0.000 0.760 55 L CB -0.399 41.634 42.059 -0.043 0.000 0.910 55 L HN 0.333 nan 8.230 nan 0.000 0.437 56 E N -0.091 120.006 120.200 -0.172 0.000 2.190 56 E HA -0.097 4.248 4.350 -0.009 0.000 0.191 56 E C 1.888 178.350 176.600 -0.230 0.000 0.978 56 E CA 0.607 56.893 56.400 -0.191 0.000 0.839 56 E CB 0.272 29.846 29.700 -0.211 0.000 0.787 56 E HN 0.494 nan 8.360 nan 0.000 0.473 57 K N -0.042 120.145 120.400 -0.355 0.000 2.172 57 K HA 0.057 4.372 4.320 -0.009 0.000 0.203 57 K C 0.214 176.719 176.600 -0.159 0.000 1.040 57 K CA 0.543 56.620 56.287 -0.351 0.000 0.974 57 K CB 0.542 32.642 32.500 -0.666 0.000 0.857 57 K HN -0.119 nan 8.250 nan 0.000 0.464 58 D N -1.256 119.116 120.400 -0.048 0.000 2.688 58 D HA 0.227 4.862 4.640 -0.009 0.000 0.210 58 D C -0.938 175.517 176.300 0.258 0.000 1.333 58 D CA -0.305 53.771 54.000 0.126 0.000 0.920 58 D CB 1.657 42.575 40.800 0.196 0.000 1.554 58 D HN 0.068 nan 8.370 nan 0.000 0.579 59 A N 3.086 125.959 122.820 0.090 0.000 2.218 59 A HA 0.092 4.406 4.320 -0.009 0.000 0.209 59 A C 0.948 178.584 177.584 0.086 0.000 1.168 59 A CA 0.489 52.596 52.037 0.115 0.000 0.804 59 A CB -0.372 18.628 19.000 0.001 0.000 0.834 59 A HN 0.634 nan 8.150 nan 0.000 0.482 60 Y N 0.232 120.662 120.300 0.216 0.000 2.397 60 Y HA 0.073 4.617 4.550 -0.009 0.000 0.292 60 Y C -1.404 174.562 175.900 0.111 0.000 1.115 60 Y CA -0.594 57.489 58.100 -0.028 0.000 1.208 60 Y CB -0.897 37.347 38.460 -0.361 0.000 1.046 60 Y HN 0.146 nan 8.280 nan 0.000 0.552 61 P HA -0.027 nan 4.420 nan 0.000 0.256 61 P C 0.812 178.330 177.300 0.364 0.000 1.173 61 P CA 2.096 65.546 63.100 0.582 0.000 0.768 61 P CB 0.131 32.146 31.700 0.526 0.000 0.758 62 G N 2.312 111.268 108.800 0.260 0.000 2.189 62 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.267 62 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.267 62 G C 0.487 175.437 174.900 0.082 0.000 0.975 62 G CA 0.138 45.309 45.100 0.118 0.000 0.644 62 G HN 0.858 nan 8.290 nan 0.000 0.537 63 A N -0.272 122.614 122.820 0.109 0.000 2.304 63 A HA 0.717 5.032 4.320 -0.009 0.000 0.271 63 A C 0.694 178.334 177.584 0.092 0.000 1.091 63 A CA 0.836 52.907 52.037 0.055 0.000 0.812 63 A CB 0.487 19.557 19.000 0.116 0.000 1.056 63 A HN 0.683 nan 8.150 nan 0.000 0.489 64 T N 1.428 115.998 114.554 0.025 0.000 2.761 64 T HA 0.456 4.801 4.350 -0.009 0.000 0.296 64 T C 0.132 174.907 174.700 0.125 0.000 0.934 64 T CA 0.042 62.187 62.100 0.075 0.000 1.091 64 T CB 0.040 68.866 68.868 -0.070 0.000 0.896 64 T HN 1.040 nan 8.240 nan 0.000 0.515 65 V N 1.288 121.244 119.914 0.070 0.000 2.715 65 V HA 1.093 5.208 4.120 -0.009 0.000 0.310 65 V C 0.259 176.345 176.094 -0.013 0.000 1.054 65 V CA -0.398 61.913 62.300 0.017 0.000 0.928 65 V CB 1.393 33.078 31.823 -0.229 0.000 1.007 65 V HN 1.072 nan 8.190 nan 0.000 0.437 66 G N 2.883 111.695 108.800 0.020 0.000 2.323 66 G HA2 0.420 4.374 3.960 -0.009 0.000 0.291 66 G HA3 0.420 4.374 3.960 -0.009 0.000 0.291 66 G C -2.920 171.918 174.900 -0.103 0.000 1.278 66 G CA 0.109 45.140 45.100 -0.116 0.000 0.860 66 G HN 0.450 nan 8.290 nan 0.000 0.504 67 P HA 0.070 nan 4.420 nan 0.000 0.219 67 P C 0.871 177.873 177.300 -0.496 0.000 1.146 67 P CA 1.819 64.636 63.100 -0.472 0.000 0.808 67 P CB -0.043 31.352 31.700 -0.508 0.000 0.779 68 T N -2.947 111.484 114.554 -0.205 0.000 2.792 68 T HA 0.742 5.087 4.350 -0.009 0.000 0.280 68 T C -0.269 174.420 174.700 -0.018 0.000 0.990 68 T CA -1.080 60.964 62.100 -0.093 0.000 0.960 68 T CB 1.859 70.784 68.868 0.095 0.000 0.939 68 T HN 0.015 nan 8.240 nan 0.000 0.439 69 A N 2.623 125.414 122.820 -0.048 0.000 2.331 69 A HA 0.907 5.222 4.320 -0.009 0.000 0.283 69 A C 1.065 178.726 177.584 0.128 0.000 1.142 69 A CA 0.302 52.385 52.037 0.077 0.000 0.812 69 A CB -0.406 18.582 19.000 -0.019 0.000 1.074 69 A HN 2.240 nan 8.150 nan 0.000 0.497 70 G N 1.407 110.355 108.800 0.247 0.000 2.483 70 G HA2 -0.025 3.930 3.960 -0.009 0.000 0.521 70 G HA3 -0.025 3.930 3.960 -0.009 0.000 0.521 70 G C -0.618 174.180 174.900 -0.169 0.000 1.278 70 G CA -0.713 44.363 45.100 -0.040 0.000 0.965 70 G HN 0.941 nan 8.290 nan 0.000 0.504 71 R N -0.671 119.733 120.500 -0.160 0.000 2.312 71 R HA 0.603 4.938 4.340 -0.009 0.000 0.311 71 R C -0.164 176.092 176.300 -0.072 0.000 1.004 71 R CA -0.529 55.491 56.100 -0.134 0.000 0.902 71 R CB 1.191 31.409 30.300 -0.138 0.000 1.073 71 R HN 0.414 nan 8.270 nan 0.000 0.457 72 I N 2.940 123.480 120.570 -0.050 0.000 2.354 72 I HA 0.167 4.332 4.170 -0.009 0.000 0.286 72 I C 0.293 176.389 176.117 -0.034 0.000 1.007 72 I CA -0.665 60.617 61.300 -0.030 0.000 1.167 72 I CB 1.458 39.450 38.000 -0.013 0.000 1.320 72 I HN 0.372 nan 8.210 nan 0.000 0.458 73 K N 6.659 127.039 120.400 -0.033 0.000 2.466 73 K HA -0.090 4.225 4.320 -0.009 0.000 0.278 73 K C 0.062 176.647 176.600 -0.025 0.000 1.048 73 K CA 0.589 56.858 56.287 -0.031 0.000 1.088 73 K CB 0.234 32.717 32.500 -0.028 0.000 0.884 73 K HN 0.620 nan 8.250 nan 0.000 0.478 74 D N 2.998 123.384 120.400 -0.023 0.000 3.059 74 D HA -0.202 4.433 4.640 -0.009 0.000 0.220 74 D C 0.655 176.942 176.300 -0.021 0.000 1.169 74 D CA 1.458 55.446 54.000 -0.020 0.000 0.902 74 D CB -1.330 39.459 40.800 -0.017 0.000 1.116 74 D HN 1.041 nan 8.370 nan 0.000 0.417 75 G N -0.504 108.282 108.800 -0.025 0.000 2.187 75 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.261 75 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.261 75 G C 0.075 174.953 174.900 -0.037 0.000 1.000 75 G CA 0.617 45.697 45.100 -0.033 0.000 0.718 75 G HN 0.495 nan 8.290 nan 0.000 0.519 76 L N 1.228 122.437 121.223 -0.023 0.000 2.264 76 L HA 0.755 5.090 4.340 -0.009 0.000 0.289 76 L C 0.315 177.186 176.870 0.003 0.000 1.044 76 L CA -1.182 53.652 54.840 -0.009 0.000 0.807 76 L CB 1.666 43.720 42.059 -0.007 0.000 1.192 76 L HN 0.693 nan 8.230 nan 0.000 0.425 77 V N 2.193 122.123 119.914 0.026 0.000 2.823 77 V HA 0.665 4.780 4.120 -0.009 0.000 0.312 77 V C -0.631 175.523 176.094 0.101 0.000 1.072 77 V CA -1.046 61.279 62.300 0.041 0.000 0.937 77 V CB 1.786 33.616 31.823 0.011 0.000 1.013 77 V HN 0.769 nan 8.190 nan 0.000 0.430 78 K N 3.003 123.454 120.400 0.085 0.000 2.265 78 K HA 0.759 5.074 4.320 -0.009 0.000 0.267 78 K C -1.337 175.336 176.600 0.123 0.000 0.994 78 K CA -0.556 55.802 56.287 0.119 0.000 0.860 78 K CB 1.387 33.929 32.500 0.070 0.000 1.099 78 K HN 0.815 nan 8.250 nan 0.000 0.448 79 I N 3.652 124.347 120.570 0.209 0.000 2.418 79 I HA 0.092 4.256 4.170 -0.009 0.000 0.287 79 I C -0.078 176.134 176.117 0.159 0.000 1.008 79 I CA -0.562 60.799 61.300 0.101 0.000 1.104 79 I CB 1.954 39.862 38.000 -0.153 0.000 1.264 79 I HN 0.879 nan 8.210 nan 0.000 0.438 80 S N 3.574 119.325 115.700 0.085 0.000 3.477 80 S HA -0.222 4.242 4.470 -0.009 0.000 0.371 80 S C 1.048 175.698 174.600 0.083 0.000 0.965 80 S CA 0.547 58.792 58.200 0.076 0.000 1.239 80 S CB -2.033 61.206 63.200 0.064 0.000 0.918 80 S HN 1.841 nan 8.310 nan 0.000 0.498 81 G N -0.349 108.496 108.800 0.075 0.000 2.189 81 G HA2 -0.361 3.594 3.960 -0.009 0.000 0.267 81 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.267 81 G C -0.151 174.786 174.900 0.061 0.000 0.975 81 G CA 0.915 46.050 45.100 0.057 0.000 0.644 81 G HN 1.110 nan 8.290 nan 0.000 0.537 82 K N 0.526 120.994 120.400 0.113 0.000 2.207 82 K HA 0.473 4.788 4.320 -0.009 0.000 0.255 82 K C -1.013 175.631 176.600 0.074 0.000 0.941 82 K CA -0.908 55.413 56.287 0.058 0.000 0.825 82 K CB 0.879 33.405 32.500 0.044 0.000 1.119 82 K HN -0.006 nan 8.250 nan 0.000 0.430 83 D N 2.261 122.619 120.400 -0.070 0.000 2.304 83 D HA 0.170 4.805 4.640 -0.009 0.000 0.250 83 D C -1.042 175.119 176.300 -0.232 0.000 1.107 83 D CA 0.504 54.474 54.000 -0.050 0.000 0.885 83 D CB 0.478 41.237 40.800 -0.068 0.000 1.192 83 D HN 0.308 nan 8.370 nan 0.000 0.436 84 Y N 0.819 121.094 120.300 -0.041 0.000 2.406 84 Y HA 0.387 4.936 4.550 -0.002 0.000 0.340 84 Y C 0.075 175.925 175.900 -0.083 0.000 0.975 84 Y CA -0.814 57.250 58.100 -0.060 0.000 1.056 84 Y CB 1.532 39.949 38.460 -0.072 0.000 1.210 84 Y HN 0.143 nan 8.280 nan 0.000 0.448 85 I N 5.565 126.156 120.570 0.035 0.000 2.321 85 I HA 0.314 4.479 4.170 -0.009 0.000 0.291 85 I C -0.386 175.705 176.117 -0.043 0.000 0.998 85 I CA -0.469 60.822 61.300 -0.014 0.000 1.227 85 I CB 0.860 38.845 38.000 -0.024 0.000 1.368 85 I HN 0.455 nan 8.210 nan 0.000 0.466 86 L N 5.305 126.464 121.223 -0.106 0.000 2.454 86 L HA 0.327 4.662 4.340 -0.009 0.000 0.256 86 L C 1.018 177.847 176.870 -0.068 0.000 1.136 86 L CA -0.660 54.070 54.840 -0.183 0.000 0.804 86 L CB 0.413 42.253 42.059 -0.364 0.000 1.181 86 L HN 0.606 nan 8.230 nan 0.000 0.469 87 N N 1.287 119.975 118.700 -0.021 0.000 2.357 87 N HA -0.067 4.668 4.740 -0.009 0.000 0.257 87 N C -0.987 174.542 175.510 0.032 0.000 1.250 87 N CA 0.196 53.265 53.050 0.032 0.000 0.862 87 N CB 0.541 39.078 38.487 0.084 0.000 1.066 87 N HN 0.530 nan 8.380 nan 0.000 0.468 88 Q N 2.188 122.004 119.800 0.025 0.000 2.368 88 Q HA 0.170 4.505 4.340 -0.009 0.000 0.256 88 Q C 0.131 176.152 176.000 0.034 0.000 0.980 88 Q CA -0.645 55.170 55.803 0.021 0.000 0.887 88 Q CB 0.817 29.559 28.738 0.007 0.000 1.221 88 Q HN 0.633 nan 8.270 nan 0.000 0.458 89 N N 1.732 120.458 118.700 0.043 0.000 2.177 89 N HA -0.012 4.723 4.740 -0.009 0.000 0.218 89 N C -0.522 175.014 175.510 0.044 0.000 1.182 89 N CA -0.064 53.019 53.050 0.056 0.000 0.882 89 N CB 0.863 39.406 38.487 0.094 0.000 1.052 89 N HN 0.555 nan 8.380 nan 0.000 0.519 90 E N 0.640 120.852 120.200 0.020 0.000 2.908 90 E HA 0.408 4.753 4.350 -0.009 0.000 0.291 90 E C 0.066 176.667 176.600 0.000 0.000 1.154 90 E CA -0.111 56.294 56.400 0.009 0.000 0.784 90 E CB 0.058 29.749 29.700 -0.015 0.000 1.500 90 E HN 0.289 nan 8.360 nan 0.000 0.382 91 G N 4.408 113.213 108.800 0.007 0.000 2.552 91 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.265 91 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.265 91 G C -1.750 173.150 174.900 -0.001 0.000 1.234 91 G CA -0.009 45.093 45.100 0.002 0.000 0.944 91 G HN 0.489 nan 8.290 nan 0.000 0.568 92 P HA 0.169 nan 4.420 nan 0.000 0.249 92 P C 0.597 177.889 177.300 -0.013 0.000 1.229 92 P CA 0.725 63.820 63.100 -0.008 0.000 0.788 92 P CB 0.276 31.970 31.700 -0.011 0.000 1.072 93 Q N -0.119 119.671 119.800 -0.017 0.000 2.260 93 Q HA 0.366 4.701 4.340 -0.009 0.000 0.238 93 Q C -0.079 175.910 176.000 -0.018 0.000 0.948 93 Q CA 0.374 56.161 55.803 -0.027 0.000 0.895 93 Q CB 0.380 29.091 28.738 -0.045 0.000 1.218 93 Q HN -0.160 nan 8.270 nan 0.000 0.470 94 T N 2.224 116.766 114.554 -0.020 0.000 2.753 94 T HA 0.499 4.844 4.350 -0.009 0.000 0.297 94 T C -1.074 173.613 174.700 -0.020 0.000 0.981 94 T CA -0.484 61.619 62.100 0.004 0.000 0.956 94 T CB 0.120 68.996 68.868 0.013 0.000 0.936 94 T HN 0.332 nan 8.240 nan 0.000 0.463 95 L N 5.254 126.457 121.223 -0.033 0.000 2.313 95 L HA 0.489 4.823 4.340 -0.009 0.000 0.283 95 L C 0.001 176.818 176.870 -0.088 0.000 1.013 95 L CA -0.031 54.704 54.840 -0.175 0.000 0.816 95 L CB 0.245 42.157 42.059 -0.245 0.000 1.236 95 L HN 0.696 nan 8.230 nan 0.000 0.419 96 H N 4.080 123.133 119.070 -0.029 0.000 2.713 96 H HA -0.162 4.389 4.556 -0.008 0.000 0.311 96 H C 1.243 176.633 175.328 0.102 0.000 1.175 96 H CA 0.942 56.978 56.048 -0.019 0.000 1.143 96 H CB -1.501 28.168 29.762 -0.155 0.000 1.434 96 H HN 1.153 nan 8.280 nan 0.000 0.418 97 G N -1.906 107.038 108.800 0.239 0.000 2.179 97 G HA2 0.078 4.033 3.960 -0.009 0.000 0.260 97 G HA3 0.078 4.033 3.960 -0.009 0.000 0.260 97 G C 1.039 176.137 174.900 0.331 0.000 0.977 97 G CA 1.083 46.355 45.100 0.286 0.000 0.641 97 G HN 1.840 nan 8.290 nan 0.000 0.533 98 G N -0.720 108.235 108.800 0.259 0.000 2.655 98 G HA2 0.369 4.324 3.960 -0.009 0.000 0.680 98 G HA3 0.369 4.324 3.960 -0.009 0.000 0.680 98 G C -0.091 174.944 174.900 0.224 0.000 1.302 98 G CA 0.525 45.753 45.100 0.214 0.000 0.872 98 G HN 1.949 nan 8.290 nan 0.000 0.540 99 E N 0.374 120.672 120.200 0.164 0.000 2.404 99 E HA 0.419 4.763 4.350 -0.009 0.000 0.261 99 E C 0.078 176.748 176.600 0.117 0.000 1.074 99 E CA 0.387 56.872 56.400 0.142 0.000 0.917 99 E CB 0.452 30.206 29.700 0.090 0.000 0.965 99 E HN 0.621 nan 8.360 nan 0.000 0.433 100 E N -0.175 120.063 120.200 0.064 0.000 2.294 100 E HA -0.217 4.128 4.350 -0.009 0.000 0.228 100 E C -0.356 176.233 176.600 -0.019 0.000 1.253 100 E CA 0.963 57.348 56.400 -0.025 0.000 0.716 100 E CB -1.763 27.932 29.700 -0.007 0.000 1.184 100 E HN 0.535 nan 8.360 nan 0.000 0.374 101 S N -0.508 115.218 115.700 0.044 0.000 2.625 101 S HA 0.339 4.803 4.470 -0.009 0.000 0.262 101 S C 1.983 176.624 174.600 0.068 0.000 1.223 101 S CA 0.034 58.314 58.200 0.133 0.000 0.993 101 S CB 0.485 63.881 63.200 0.326 0.000 1.051 101 S HN 0.428 nan 8.310 nan 0.000 0.562 102 I N 0.848 121.537 120.570 0.199 0.000 2.657 102 I HA -0.149 4.015 4.170 -0.009 0.000 0.261 102 I C 1.889 178.234 176.117 0.380 0.000 1.212 102 I CA 1.752 63.203 61.300 0.253 0.000 1.453 102 I CB -0.800 37.390 38.000 0.317 0.000 1.092 102 I HN 0.713 nan 8.210 nan 0.000 0.452 103 H N 1.308 120.499 119.070 0.202 0.000 2.547 103 H HA 0.022 4.573 4.556 -0.009 0.000 0.272 103 H C 1.690 177.066 175.328 0.079 0.000 0.989 103 H CA 1.321 57.447 56.048 0.130 0.000 1.214 103 H CB -0.873 28.930 29.762 0.068 0.000 1.389 103 H HN 0.557 nan 8.280 nan 0.000 0.577 104 T N -1.891 112.425 114.554 -0.396 0.000 3.092 104 T HA 0.204 4.549 4.350 -0.009 0.000 0.258 104 T C 0.462 175.120 174.700 -0.069 0.000 1.031 104 T CA -0.696 61.239 62.100 -0.274 0.000 0.925 104 T CB 0.511 69.153 68.868 -0.378 0.000 1.036 104 T HN -0.002 nan 8.240 nan 0.000 0.544 105 K N 1.293 121.719 120.400 0.043 0.000 2.095 105 K HA 0.527 4.842 4.320 -0.009 0.000 0.252 105 K C -0.491 176.246 176.600 0.228 0.000 0.977 105 K CA -0.791 55.543 56.287 0.078 0.000 0.900 105 K CB 1.871 34.357 32.500 -0.022 0.000 1.060 105 K HN 0.235 nan 8.250 nan 0.000 0.449 106 L N 2.021 123.346 121.223 0.171 0.000 2.265 106 L HA 0.268 4.603 4.340 -0.009 0.000 0.288 106 L C -0.568 176.488 176.870 0.311 0.000 1.058 106 L CA -0.718 54.277 54.840 0.259 0.000 0.809 106 L CB 0.404 42.568 42.059 0.176 0.000 1.179 106 L HN 0.372 nan 8.230 nan 0.000 0.429 107 W N 2.019 123.410 121.300 0.151 0.000 2.448 107 W HA 0.406 5.061 4.660 -0.008 0.000 0.339 107 W C 0.685 177.384 176.519 0.300 0.000 1.124 107 W CA -0.530 56.941 57.345 0.211 0.000 1.262 107 W CB 1.269 30.893 29.460 0.273 0.000 1.251 107 W HN 0.416 nan 8.180 nan 0.000 0.597 108 T N -0.068 114.745 114.554 0.431 0.000 2.874 108 T HA 0.663 5.008 4.350 -0.009 0.000 0.281 108 T C -0.960 174.000 174.700 0.432 0.000 0.994 108 T CA -0.316 61.976 62.100 0.319 0.000 1.015 108 T CB 1.120 70.063 68.868 0.126 0.000 1.028 108 T HN 0.457 nan 8.240 nan 0.000 0.523 109 Y N -2.228 118.131 120.300 0.097 0.000 2.624 109 Y HA 0.771 5.315 4.550 -0.009 0.000 0.334 109 Y C -1.347 174.488 175.900 -0.108 0.000 1.155 109 Y CA -1.238 56.804 58.100 -0.098 0.000 1.046 109 Y CB 1.396 39.611 38.460 -0.410 0.000 1.316 109 Y HN 0.755 nan 8.280 nan 0.000 0.457 110 E N 1.677 121.836 120.200 -0.068 0.000 2.308 110 E HA 0.573 4.918 4.350 -0.009 0.000 0.275 110 E C -1.706 174.894 176.600 -0.001 0.000 0.890 110 E CA -1.202 55.143 56.400 -0.093 0.000 0.754 110 E CB 3.306 32.961 29.700 -0.074 0.000 1.207 110 E HN 0.553 nan 8.360 nan 0.000 0.426 111 V N 2.138 122.071 119.914 0.031 0.000 2.427 111 V HA 0.387 4.502 4.120 -0.009 0.000 0.286 111 V C -0.194 175.910 176.094 0.016 0.000 1.034 111 V CA -0.284 62.040 62.300 0.040 0.000 0.893 111 V CB 1.690 33.565 31.823 0.087 0.000 0.982 111 V HN 0.680 nan 8.190 nan 0.000 0.452 112 T N 3.247 117.809 114.554 0.012 0.000 2.847 112 T HA 0.257 4.602 4.350 -0.009 0.000 0.291 112 T C -0.773 173.941 174.700 0.022 0.000 0.998 112 T CA -0.392 61.715 62.100 0.012 0.000 0.967 112 T CB 1.063 69.933 68.868 0.004 0.000 0.954 112 T HN 0.728 nan 8.240 nan 0.000 0.441 113 D N 3.243 123.657 120.400 0.023 0.000 2.347 113 D HA 0.255 4.890 4.640 -0.009 0.000 0.235 113 D C 0.435 176.746 176.300 0.018 0.000 1.149 113 D CA -0.529 53.487 54.000 0.027 0.000 0.850 113 D CB 0.836 41.653 40.800 0.028 0.000 1.061 113 D HN 0.426 nan 8.370 nan 0.000 0.487 114 L N 3.125 124.358 121.223 0.018 0.000 2.769 114 L HA 0.340 4.675 4.340 -0.009 0.000 0.240 114 L C 1.731 178.604 176.870 0.005 0.000 1.163 114 L CA 0.064 54.909 54.840 0.008 0.000 0.962 114 L CB 0.051 42.113 42.059 0.004 0.000 1.258 114 L HN 0.724 nan 8.230 nan 0.000 0.513 115 G N 0.886 109.692 108.800 0.010 0.000 4.933 115 G HA2 -0.410 3.544 3.960 -0.009 0.000 0.285 115 G HA3 -0.410 3.544 3.960 -0.009 0.000 0.285 115 G C 1.021 175.920 174.900 -0.001 0.000 1.596 115 G CA 0.408 45.511 45.100 0.006 0.000 1.081 115 G HN 0.277 nan 8.290 nan 0.000 0.710 116 A N 1.002 123.815 122.820 -0.011 0.000 2.066 116 A HA 0.457 4.771 4.320 -0.009 0.000 0.218 116 A C 1.057 178.619 177.584 -0.037 0.000 1.157 116 A CA 2.281 54.302 52.037 -0.027 0.000 0.670 116 A CB -0.133 18.849 19.000 -0.030 0.000 0.804 116 A HN 0.810 nan 8.150 nan 0.000 0.453 117 E N -0.426 119.765 120.200 -0.014 0.000 2.272 117 E HA 0.544 4.889 4.350 -0.009 0.000 0.269 117 E C -1.905 174.715 176.600 0.033 0.000 0.877 117 E CA -0.533 55.868 56.400 0.002 0.000 0.755 117 E CB 2.138 31.839 29.700 0.001 0.000 1.192 117 E HN -0.017 nan 8.360 nan 0.000 0.422 118 V N 3.833 123.790 119.914 0.072 0.000 2.604 118 V HA 0.362 4.477 4.120 -0.009 0.000 0.305 118 V C -0.652 175.502 176.094 0.101 0.000 1.043 118 V CA -0.737 61.616 62.300 0.087 0.000 0.888 118 V CB 1.769 33.656 31.823 0.108 0.000 0.995 118 V HN 0.706 nan 8.190 nan 0.000 0.429 119 Q N 2.690 122.525 119.800 0.058 0.000 2.365 119 Q HA 0.775 5.110 4.340 -0.009 0.000 0.269 119 Q C -1.484 174.507 176.000 -0.014 0.000 1.061 119 Q CA -0.844 54.979 55.803 0.033 0.000 0.816 119 Q CB 3.096 31.842 28.738 0.014 0.000 1.325 119 Q HN 0.544 nan 8.270 nan 0.000 0.446 120 V N 2.004 121.867 119.914 -0.085 0.000 2.409 120 V HA 0.323 4.437 4.120 -0.009 0.000 0.290 120 V C -0.540 175.343 176.094 -0.352 0.000 1.017 120 V CA -0.758 61.396 62.300 -0.244 0.000 0.841 120 V CB 1.401 33.006 31.823 -0.363 0.000 1.003 120 V HN 0.597 nan 8.190 nan 0.000 0.426 121 K N 4.712 124.949 120.400 -0.272 0.000 2.264 121 K HA 0.550 4.865 4.320 -0.009 0.000 0.277 121 K C -1.337 175.157 176.600 -0.177 0.000 1.067 121 K CA -0.394 55.799 56.287 -0.157 0.000 0.900 121 K CB 0.588 33.068 32.500 -0.033 0.000 1.124 121 K HN 0.479 nan 8.250 nan 0.000 0.469 122 F N 1.412 121.436 119.950 0.124 0.000 2.404 122 F HA 0.301 4.823 4.527 -0.009 0.000 0.339 122 F C 0.430 176.518 175.800 0.480 0.000 1.105 122 F CA -0.387 57.781 58.000 0.280 0.000 1.087 122 F CB 1.924 40.955 39.000 0.052 0.000 1.143 122 F HN 0.301 nan 8.300 nan 0.000 0.491 123 S N 3.412 119.527 115.700 0.691 0.000 2.548 123 S HA 0.830 5.294 4.470 -0.009 0.000 0.286 123 S C -1.600 173.067 174.600 0.111 0.000 1.098 123 S CA -0.643 57.800 58.200 0.405 0.000 0.930 123 S CB 2.188 65.496 63.200 0.181 0.000 1.070 123 S HN 0.506 nan 8.310 nan 0.000 0.480 124 L N 2.158 123.227 121.223 -0.257 0.000 2.545 124 L HA 0.638 4.973 4.340 -0.009 0.000 0.258 124 L C -1.791 174.867 176.870 -0.353 0.000 0.942 124 L CA -0.405 54.089 54.840 -0.577 0.000 0.855 124 L CB 1.867 43.009 42.059 -1.528 0.000 1.374 124 L HN 0.489 nan 8.230 nan 0.000 0.411 125 V N 2.907 122.665 119.914 -0.259 0.000 2.370 125 V HA 0.548 4.662 4.120 -0.009 0.000 0.283 125 V C 0.052 176.046 176.094 -0.167 0.000 1.023 125 V CA -0.394 61.804 62.300 -0.170 0.000 0.857 125 V CB 1.538 33.295 31.823 -0.109 0.000 0.985 125 V HN 0.788 nan 8.190 nan 0.000 0.443 126 S N 4.977 120.593 115.700 -0.140 0.000 2.410 126 S HA 0.387 4.852 4.470 -0.009 0.000 0.304 126 S C 0.111 174.674 174.600 -0.061 0.000 1.095 126 S CA -0.743 57.397 58.200 -0.100 0.000 1.089 126 S CB -0.091 63.056 63.200 -0.089 0.000 0.968 126 S HN 0.818 nan 8.310 nan 0.000 0.480 127 N N 3.359 122.034 118.700 -0.041 0.000 2.453 127 N HA 0.095 4.830 4.740 -0.009 0.000 0.253 127 N C -0.463 175.050 175.510 0.005 0.000 1.252 127 N CA -0.110 52.928 53.050 -0.020 0.000 0.917 127 N CB 0.317 38.797 38.487 -0.012 0.000 1.117 127 N HN 0.682 nan 8.380 nan 0.000 0.442 128 D N -0.103 120.302 120.400 0.007 0.000 2.458 128 D HA 0.241 4.876 4.640 -0.009 0.000 0.243 128 D C 1.170 177.497 176.300 0.044 0.000 1.146 128 D CA 1.401 55.415 54.000 0.024 0.000 0.877 128 D CB 0.033 40.842 40.800 0.016 0.000 1.176 128 D HN 0.673 nan 8.370 nan 0.000 0.461 129 G N 2.605 111.447 108.800 0.070 0.000 2.217 129 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.246 129 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.246 129 G C 0.554 175.515 174.900 0.101 0.000 0.990 129 G CA 0.256 45.405 45.100 0.083 0.000 0.627 129 G HN 0.720 nan 8.290 nan 0.000 0.522 130 T N 2.073 116.691 114.554 0.107 0.000 2.778 130 T HA 0.310 4.655 4.350 -0.009 0.000 0.282 130 T C 1.000 175.835 174.700 0.225 0.000 0.983 130 T CA 0.948 63.121 62.100 0.122 0.000 1.193 130 T CB 0.194 69.109 68.868 0.079 0.000 0.938 130 T HN 0.618 nan 8.240 nan 0.000 0.523 131 N N 1.963 120.767 118.700 0.174 0.000 2.693 131 N HA -0.235 4.500 4.740 -0.009 0.000 0.249 131 N C 1.153 176.732 175.510 0.114 0.000 1.119 131 N CA 1.816 54.981 53.050 0.192 0.000 0.717 131 N CB -1.381 37.288 38.487 0.304 0.000 1.071 131 N HN 1.192 nan 8.380 nan 0.000 0.555 132 G N -2.889 105.959 108.800 0.080 0.000 2.175 132 G HA2 -0.353 3.601 3.960 -0.009 0.000 0.244 132 G HA3 -0.353 3.601 3.960 -0.009 0.000 0.244 132 G C -0.147 174.726 174.900 -0.045 0.000 0.982 132 G CA 0.261 45.360 45.100 -0.001 0.000 0.641 132 G HN 0.441 nan 8.290 nan 0.000 0.527 133 Y N 1.654 121.974 120.300 0.034 0.000 2.336 133 Y HA 0.484 5.030 4.550 -0.006 0.000 0.335 133 Y C -1.717 174.161 175.900 -0.038 0.000 1.046 133 Y CA -2.149 55.944 58.100 -0.011 0.000 1.198 133 Y CB 1.117 39.584 38.460 0.012 0.000 1.182 133 Y HN -0.011 nan 8.280 nan 0.000 0.502 134 P HA 0.264 nan 4.420 nan 0.000 0.272 134 P C 0.174 177.482 177.300 0.014 0.000 1.223 134 P CA 0.172 63.262 63.100 -0.017 0.000 0.784 134 P CB 1.210 32.824 31.700 -0.144 0.000 0.923 135 G N 0.968 109.769 108.800 0.003 0.000 2.604 135 G HA2 0.372 4.326 3.960 -0.009 0.000 0.242 135 G HA3 0.372 4.326 3.960 -0.009 0.000 0.242 135 G C -1.224 173.664 174.900 -0.020 0.000 1.208 135 G CA -0.756 44.333 45.100 -0.017 0.000 0.912 135 G HN 0.583 nan 8.290 nan 0.000 0.502 136 K N -0.345 120.038 120.400 -0.028 0.000 2.219 136 K HA 0.556 4.871 4.320 -0.009 0.000 0.258 136 K C -0.687 175.868 176.600 -0.075 0.000 1.008 136 K CA -0.152 56.109 56.287 -0.044 0.000 0.928 136 K CB 1.241 33.715 32.500 -0.044 0.000 0.983 136 K HN 0.326 nan 8.250 nan 0.000 0.484 137 I N 1.876 122.385 120.570 -0.101 0.000 2.382 137 I HA 0.154 4.319 4.170 -0.009 0.000 0.286 137 I C -0.452 175.569 176.117 -0.159 0.000 1.002 137 I CA -0.700 60.498 61.300 -0.170 0.000 1.135 137 I CB 1.649 39.507 38.000 -0.236 0.000 1.288 137 I HN 0.606 nan 8.210 nan 0.000 0.448 138 E N 7.587 127.701 120.200 -0.145 0.000 2.130 138 E HA 0.475 4.819 4.350 -0.009 0.000 0.284 138 E C -0.825 175.712 176.600 -0.106 0.000 1.018 138 E CA -0.326 56.009 56.400 -0.107 0.000 0.817 138 E CB 1.365 31.024 29.700 -0.068 0.000 1.078 138 E HN 0.491 nan 8.360 nan 0.000 0.396 139 M N 1.387 120.947 119.600 -0.068 0.000 2.528 139 M HA 0.424 4.899 4.480 -0.009 0.000 0.321 139 M C -0.411 176.015 176.300 0.210 0.000 1.153 139 M CA -0.557 54.779 55.300 0.061 0.000 0.951 139 M CB 2.200 34.907 32.600 0.179 0.000 1.705 139 M HN 0.230 nan 8.290 nan 0.000 0.451 140 S N 1.006 116.881 115.700 0.293 0.000 2.540 140 S HA 0.744 5.208 4.470 -0.009 0.000 0.275 140 S C -1.289 173.460 174.600 0.248 0.000 1.123 140 S CA -0.792 57.602 58.200 0.323 0.000 0.907 140 S CB 2.303 65.614 63.200 0.186 0.000 1.081 140 S HN 0.459 nan 8.310 nan 0.000 0.476 141 V N 2.586 122.607 119.914 0.179 0.000 2.525 141 V HA 0.520 4.635 4.120 -0.009 0.000 0.299 141 V C -0.520 175.478 176.094 -0.159 0.000 1.034 141 V CA -0.565 61.628 62.300 -0.178 0.000 0.863 141 V CB 1.995 33.554 31.823 -0.440 0.000 0.999 141 V HN 0.916 nan 8.190 nan 0.000 0.423 142 T N 4.393 118.799 114.554 -0.246 0.000 2.758 142 T HA 0.467 4.812 4.350 -0.009 0.000 0.285 142 T C -0.512 174.033 174.700 -0.258 0.000 0.981 142 T CA -0.377 61.634 62.100 -0.148 0.000 0.965 142 T CB 0.286 69.147 68.868 -0.013 0.000 0.927 142 T HN 0.555 nan 8.240 nan 0.000 0.448 143 H N 2.315 121.312 119.070 -0.121 0.000 2.488 143 H HA 0.560 5.111 4.556 -0.009 0.000 0.322 143 H C 0.230 175.507 175.328 -0.084 0.000 1.078 143 H CA -0.323 55.620 56.048 -0.176 0.000 1.260 143 H CB 1.387 30.658 29.762 -0.819 0.000 1.425 143 H HN 0.714 nan 8.280 nan 0.000 0.471 144 S N 3.141 119.004 115.700 0.272 0.000 2.599 144 S HA 0.650 5.115 4.470 -0.009 0.000 0.287 144 S C -1.156 173.743 174.600 0.498 0.000 1.105 144 S CA -0.844 57.523 58.200 0.278 0.000 0.899 144 S CB 2.397 65.691 63.200 0.155 0.000 1.100 144 S HN 0.328 nan 8.310 nan 0.000 0.482 145 F N 2.128 122.197 119.950 0.198 0.000 2.561 145 F HA 0.620 5.142 4.527 -0.009 0.000 0.313 145 F C -1.342 174.532 175.800 0.123 0.000 1.126 145 F CA -0.918 57.187 58.000 0.175 0.000 0.918 145 F CB 1.907 40.980 39.000 0.123 0.000 1.199 145 F HN 0.943 nan 8.300 nan 0.000 0.444 146 D N 2.196 122.331 120.400 -0.441 0.000 2.497 146 D HA 0.259 4.894 4.640 -0.009 0.000 0.243 146 D C 0.041 176.036 176.300 -0.508 0.000 1.039 146 D CA -0.515 53.271 54.000 -0.358 0.000 1.052 146 D CB 0.782 41.497 40.800 -0.142 0.000 1.344 146 D HN 0.342 nan 8.370 nan 0.000 0.553 147 D N -0.755 119.494 120.400 -0.252 0.000 2.350 147 D HA -0.065 4.570 4.640 -0.009 0.000 0.216 147 D C 0.090 176.298 176.300 -0.154 0.000 0.968 147 D CA 0.771 54.659 54.000 -0.186 0.000 0.894 147 D CB 0.051 40.797 40.800 -0.090 0.000 0.909 147 D HN 0.380 nan 8.370 nan 0.000 0.520 148 D N 0.493 120.804 120.400 -0.148 0.000 2.358 148 D HA 0.008 4.643 4.640 -0.009 0.000 0.224 148 D C 0.150 176.417 176.300 -0.054 0.000 1.123 148 D CA -0.120 53.837 54.000 -0.071 0.000 0.833 148 D CB 0.159 40.939 40.800 -0.034 0.000 0.946 148 D HN -0.001 nan 8.370 nan 0.000 0.505 149 N N 0.864 119.476 118.700 -0.146 0.000 2.776 149 N HA -0.179 4.556 4.740 -0.009 0.000 0.250 149 N C -0.458 175.275 175.510 0.371 0.000 1.112 149 N CA 0.686 53.792 53.050 0.093 0.000 0.733 149 N CB -1.217 37.403 38.487 0.222 0.000 1.097 149 N HN 0.392 nan 8.380 nan 0.000 0.558 150 K N 0.125 120.632 120.400 0.178 0.000 2.234 150 K HA 0.227 4.542 4.320 -0.009 0.000 0.277 150 K C -0.103 176.820 176.600 0.538 0.000 1.038 150 K CA -0.566 55.919 56.287 0.330 0.000 0.888 150 K CB 0.943 33.531 32.500 0.146 0.000 1.091 150 K HN 0.157 nan 8.250 nan 0.000 0.467 151 W N 5.926 127.457 121.300 0.385 0.000 2.294 151 W HA 0.291 4.946 4.660 -0.009 0.000 0.314 151 W C -0.885 175.784 176.519 0.251 0.000 1.044 151 W CA -1.028 56.482 57.345 0.274 0.000 1.284 151 W CB 0.589 29.953 29.460 -0.161 0.000 1.231 151 W HN 0.313 nan 8.180 nan 0.000 0.419 152 K N 6.948 127.472 120.400 0.207 0.000 2.207 152 K HA 0.564 4.879 4.320 -0.009 0.000 0.255 152 K C -1.126 175.419 176.600 -0.092 0.000 0.941 152 K CA -0.739 55.519 56.287 -0.049 0.000 0.825 152 K CB 1.190 33.707 32.500 0.030 0.000 1.119 152 K HN 0.602 nan 8.250 nan 0.000 0.430 153 I N 3.194 123.642 120.570 -0.203 0.000 2.410 153 I HA 0.214 4.379 4.170 -0.009 0.000 0.286 153 I C -0.892 175.124 176.117 -0.169 0.000 1.009 153 I CA -0.903 60.229 61.300 -0.280 0.000 1.111 153 I CB 1.433 39.231 38.000 -0.337 0.000 1.262 153 I HN 0.570 nan 8.210 nan 0.000 0.443 154 H N 6.203 125.069 119.070 -0.340 0.000 2.646 154 H HA 0.505 5.056 4.556 -0.008 0.000 0.328 154 H C -1.674 173.530 175.328 -0.206 0.000 0.998 154 H CA -0.500 55.451 56.048 -0.162 0.000 1.225 154 H CB 0.825 30.543 29.762 -0.073 0.000 1.457 154 H HN 0.336 nan 8.280 nan 0.000 0.505 155 Y N 2.603 122.647 120.300 -0.427 0.000 2.361 155 Y HA 0.412 4.957 4.550 -0.008 0.000 0.332 155 Y C 0.228 175.963 175.900 -0.275 0.000 1.101 155 Y CA -0.631 57.359 58.100 -0.184 0.000 1.137 155 Y CB 1.355 39.908 38.460 0.156 0.000 1.207 155 Y HN 0.567 nan 8.280 nan 0.000 0.463 156 E N 1.452 121.727 120.200 0.125 0.000 2.340 156 E HA 0.868 5.213 4.350 -0.009 0.000 0.273 156 E C -1.445 175.267 176.600 0.188 0.000 0.891 156 E CA -1.299 55.188 56.400 0.146 0.000 0.757 156 E CB 2.567 32.309 29.700 0.069 0.000 1.231 156 E HN 0.645 nan 8.360 nan 0.000 0.439 157 A N 2.178 125.068 122.820 0.117 0.000 2.589 157 A HA 0.740 5.055 4.320 -0.009 0.000 0.296 157 A C -1.577 175.927 177.584 -0.133 0.000 1.062 157 A CA -0.549 51.398 52.037 -0.150 0.000 0.686 157 A CB 0.988 19.542 19.000 -0.744 0.000 1.282 157 A HN 0.516 nan 8.150 nan 0.000 0.404 158 I N 0.973 121.439 120.570 -0.173 0.000 2.534 158 I HA 0.518 4.682 4.170 -0.009 0.000 0.288 158 I C 0.013 176.038 176.117 -0.153 0.000 1.077 158 I CA -0.364 60.865 61.300 -0.119 0.000 1.051 158 I CB 2.369 40.335 38.000 -0.058 0.000 1.234 158 I HN 0.554 nan 8.210 nan 0.000 0.425 159 S N 2.813 118.433 115.700 -0.132 0.000 2.501 159 S HA 0.353 4.818 4.470 -0.009 0.000 0.301 159 S C 0.261 174.822 174.600 -0.065 0.000 1.096 159 S CA -0.549 57.583 58.200 -0.115 0.000 1.063 159 S CB 1.318 64.443 63.200 -0.125 0.000 1.042 159 S HN 0.597 nan 8.310 nan 0.000 0.494 160 D N 2.442 122.811 120.400 -0.052 0.000 2.312 160 D HA 0.179 4.814 4.640 -0.009 0.000 0.211 160 D C 0.075 176.361 176.300 -0.024 0.000 0.964 160 D CA 1.203 55.184 54.000 -0.032 0.000 0.877 160 D CB 0.249 41.034 40.800 -0.025 0.000 0.924 160 D HN 0.470 nan 8.370 nan 0.000 0.515 161 K N 0.133 120.515 120.400 -0.030 0.000 2.480 161 K HA 0.232 4.547 4.320 -0.009 0.000 0.258 161 K C -1.208 175.372 176.600 -0.034 0.000 0.990 161 K CA -0.904 55.369 56.287 -0.023 0.000 0.857 161 K CB 1.885 34.373 32.500 -0.021 0.000 1.384 161 K HN -0.244 nan 8.250 nan 0.000 0.446 162 D N 1.416 121.798 120.400 -0.030 0.000 2.458 162 D HA 0.092 4.727 4.640 -0.009 0.000 0.243 162 D C 0.023 176.279 176.300 -0.073 0.000 1.146 162 D CA 0.872 54.852 54.000 -0.034 0.000 0.877 162 D CB 1.253 42.041 40.800 -0.020 0.000 1.176 162 D HN 0.381 nan 8.370 nan 0.000 0.461 163 T N -0.138 114.388 114.554 -0.047 0.000 2.598 163 T HA 0.581 4.926 4.350 -0.009 0.000 0.289 163 T C -1.446 173.270 174.700 0.027 0.000 1.056 163 T CA -0.543 61.533 62.100 -0.040 0.000 1.088 163 T CB 0.830 69.693 68.868 -0.008 0.000 1.519 163 T HN 0.143 nan 8.240 nan 0.000 0.488 164 V N 0.338 120.317 119.914 0.108 0.000 2.769 164 V HA 0.975 5.089 4.120 -0.009 0.000 0.312 164 V C -1.385 174.849 176.094 0.233 0.000 1.061 164 V CA -0.843 61.547 62.300 0.149 0.000 0.931 164 V CB 1.563 33.466 31.823 0.133 0.000 1.010 164 V HN 0.778 nan 8.190 nan 0.000 0.433 165 F N 3.075 122.982 119.950 -0.073 0.000 2.623 165 F HA 0.708 5.229 4.527 -0.009 0.000 0.323 165 F C -0.727 174.914 175.800 -0.265 0.000 1.158 165 F CA -0.413 57.449 58.000 -0.230 0.000 1.030 165 F CB 2.095 40.867 39.000 -0.380 0.000 1.280 165 F HN 0.789 nan 8.300 nan 0.000 0.474 166 N N 6.218 124.485 118.700 -0.722 0.000 3.029 166 N HA 0.284 5.019 4.740 -0.009 0.000 0.198 166 N C -3.291 171.907 175.510 -0.519 0.000 1.444 166 N CA -1.061 51.717 53.050 -0.453 0.000 0.784 166 N CB 1.529 39.923 38.487 -0.155 0.000 1.539 166 N HN 0.131 nan 8.380 nan 0.000 0.582 167 P HA 0.386 nan 4.420 nan 0.000 0.277 167 P C -0.393 176.645 177.300 -0.436 0.000 1.271 167 P CA -0.123 62.630 63.100 -0.578 0.000 0.795 167 P CB 1.545 32.874 31.700 -0.619 0.000 1.101 168 T N -1.843 112.569 114.554 -0.237 0.000 2.792 168 T HA 0.628 4.973 4.350 -0.009 0.000 0.303 168 T C -1.040 173.717 174.700 0.095 0.000 1.310 168 T CA -0.644 61.388 62.100 -0.112 0.000 1.007 168 T CB 0.854 69.682 68.868 -0.067 0.000 1.335 168 T HN 0.462 nan 8.240 nan 0.000 0.504 169 G N 0.682 109.600 108.800 0.197 0.000 2.343 169 G HA2 0.441 4.396 3.960 -0.009 0.000 0.319 169 G HA3 0.441 4.396 3.960 -0.009 0.000 0.319 169 G C -0.235 174.757 174.900 0.155 0.000 1.126 169 G CA -0.164 45.090 45.100 0.257 0.000 0.889 169 G HN 0.769 nan 8.290 nan 0.000 0.457 170 H N 3.056 122.141 119.070 0.025 0.000 2.577 170 H HA 0.200 4.750 4.556 -0.009 0.000 0.306 170 H C 0.586 175.837 175.328 -0.128 0.000 1.109 170 H CA -0.243 55.750 56.048 -0.091 0.000 1.063 170 H CB 0.562 30.245 29.762 -0.132 0.000 1.535 170 H HN 0.286 nan 8.280 nan 0.000 0.532 171 V N 1.584 121.484 119.914 -0.024 0.000 2.740 171 V HA -0.023 4.092 4.120 -0.009 0.000 0.303 171 V C -0.730 175.180 176.094 -0.307 0.000 1.054 171 V CA 0.260 62.486 62.300 -0.124 0.000 1.106 171 V CB 0.391 32.104 31.823 -0.184 0.000 0.957 171 V HN 0.289 nan 8.190 nan 0.000 0.486 172 Y N 5.871 126.044 120.300 -0.211 0.000 2.335 172 Y HA 0.521 5.066 4.550 -0.009 0.000 0.338 172 Y C -0.061 175.658 175.900 -0.303 0.000 0.977 172 Y CA -0.327 57.667 58.100 -0.176 0.000 1.114 172 Y CB 1.553 39.976 38.460 -0.062 0.000 1.182 172 Y HN 0.575 nan 8.280 nan 0.000 0.463 173 F N 2.504 122.555 119.950 0.168 0.000 2.397 173 F HA 0.390 4.912 4.527 -0.009 0.000 0.331 173 F C 0.307 176.152 175.800 0.075 0.000 1.090 173 F CA -0.447 57.641 58.000 0.147 0.000 1.065 173 F CB 1.150 40.276 39.000 0.210 0.000 1.184 173 F HN 0.446 nan 8.300 nan 0.000 0.499 174 N N 3.242 122.131 118.700 0.316 0.000 2.793 174 N HA 0.141 4.876 4.740 -0.009 0.000 0.251 174 N C -0.104 175.591 175.510 0.308 0.000 1.308 174 N CA -0.110 53.076 53.050 0.226 0.000 0.781 174 N CB 0.627 39.156 38.487 0.069 0.000 1.439 174 N HN 0.607 nan 8.380 nan 0.000 0.562 175 L N 0.980 122.522 121.223 0.533 0.000 2.456 175 L HA -0.018 4.317 4.340 -0.009 0.000 0.224 175 L C 1.458 178.383 176.870 0.092 0.000 1.148 175 L CA 0.535 55.507 54.840 0.221 0.000 0.825 175 L CB -0.158 41.899 42.059 -0.003 0.000 0.937 175 L HN 0.388 nan 8.230 nan 0.000 0.450 176 N N 0.861 119.667 118.700 0.176 0.000 2.459 176 N HA -0.080 4.654 4.740 -0.009 0.000 0.181 176 N C 1.554 177.109 175.510 0.075 0.000 1.046 176 N CA 1.137 54.246 53.050 0.098 0.000 0.904 176 N CB 0.042 38.612 38.487 0.139 0.000 0.964 176 N HN 0.432 nan 8.380 nan 0.000 0.444 177 G N 1.104 109.965 108.800 0.102 0.000 2.179 177 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.257 177 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.257 177 G C -0.450 174.524 174.900 0.124 0.000 1.010 177 G CA 0.598 45.762 45.100 0.106 0.000 0.736 177 G HN 0.508 nan 8.290 nan 0.000 0.513 178 D N -1.585 118.877 120.400 0.104 0.000 2.931 178 D HA 0.614 5.248 4.640 -0.009 0.000 0.215 178 D C 0.857 177.187 176.300 0.050 0.000 1.297 178 D CA 0.366 54.425 54.000 0.098 0.000 0.892 178 D CB 0.950 41.798 40.800 0.079 0.000 1.642 178 D HN 0.492 nan 8.370 nan 0.000 0.560 179 A N 2.276 125.108 122.820 0.020 0.000 2.066 179 A HA -0.053 4.262 4.320 -0.009 0.000 0.218 179 A C 1.757 179.335 177.584 -0.010 0.000 1.157 179 A CA 1.661 53.658 52.037 -0.066 0.000 0.670 179 A CB -0.356 18.548 19.000 -0.159 0.000 0.804 179 A HN 0.597 nan 8.150 nan 0.000 0.453 180 S N -0.435 115.285 115.700 0.034 0.000 2.607 180 S HA 0.052 4.517 4.470 -0.009 0.000 0.224 180 S C 0.243 174.865 174.600 0.037 0.000 0.969 180 S CA 0.101 58.325 58.200 0.039 0.000 0.927 180 S CB -0.191 63.038 63.200 0.048 0.000 0.772 180 S HN 0.590 nan 8.310 nan 0.000 0.533 181 E N 2.060 122.283 120.200 0.039 0.000 2.129 181 E HA 0.376 4.721 4.350 -0.009 0.000 0.268 181 E C -0.684 175.951 176.600 0.059 0.000 0.900 181 E CA -0.423 56.010 56.400 0.055 0.000 0.755 181 E CB 1.641 31.383 29.700 0.070 0.000 1.117 181 E HN 0.272 nan 8.360 nan 0.000 0.410 182 S N 1.599 117.335 115.700 0.061 0.000 2.559 182 S HA -0.046 4.419 4.470 -0.009 0.000 0.282 182 S C 1.137 175.801 174.600 0.106 0.000 1.336 182 S CA -0.353 57.888 58.200 0.068 0.000 1.037 182 S CB 0.669 63.917 63.200 0.081 0.000 0.853 182 S HN 0.468 nan 8.310 nan 0.000 0.523 183 V N 2.537 122.481 119.914 0.050 0.000 3.633 183 V HA 0.174 4.289 4.120 -0.009 0.000 0.283 183 V C 1.743 177.910 176.094 0.121 0.000 1.305 183 V CA 0.988 63.225 62.300 -0.105 0.000 1.153 183 V CB -1.204 30.315 31.823 -0.507 0.000 0.950 183 V HN 0.982 nan 8.190 nan 0.000 0.432 184 E N 3.121 123.484 120.200 0.272 0.000 2.219 184 E HA -0.316 4.029 4.350 -0.009 0.000 0.198 184 E C 1.604 178.331 176.600 0.212 0.000 0.998 184 E CA 1.943 58.542 56.400 0.331 0.000 0.818 184 E CB -0.618 29.315 29.700 0.389 0.000 0.741 184 E HN 0.778 nan 8.360 nan 0.000 0.477 185 N N 0.555 119.401 118.700 0.243 0.000 2.463 185 N HA -0.077 4.658 4.740 -0.009 0.000 0.181 185 N C -0.128 175.505 175.510 0.205 0.000 1.078 185 N CA 0.444 53.607 53.050 0.189 0.000 0.902 185 N CB -0.445 38.127 38.487 0.140 0.000 0.970 185 N HN 0.207 nan 8.380 nan 0.000 0.451 186 H N -0.135 118.950 119.070 0.026 0.000 2.607 186 H HA 0.591 5.142 4.556 -0.008 0.000 0.367 186 H C 0.806 176.125 175.328 -0.015 0.000 1.181 186 H CA -0.290 55.759 56.048 0.003 0.000 1.402 186 H CB 0.504 30.266 29.762 -0.000 0.000 1.474 186 H HN 0.245 nan 8.280 nan 0.000 0.596 187 G N 0.524 109.389 108.800 0.108 0.000 2.371 187 G HA2 0.476 4.431 3.960 -0.009 0.000 0.326 187 G HA3 0.476 4.431 3.960 -0.009 0.000 0.326 187 G C -1.250 173.668 174.900 0.030 0.000 1.127 187 G CA -0.470 44.666 45.100 0.059 0.000 0.885 187 G HN 0.498 nan 8.290 nan 0.000 0.477 188 L N 1.441 122.674 121.223 0.018 0.000 2.386 188 L HA 0.768 5.103 4.340 -0.009 0.000 0.271 188 L C -0.301 176.575 176.870 0.011 0.000 0.993 188 L CA -0.962 53.820 54.840 -0.097 0.000 0.819 188 L CB 2.073 43.862 42.059 -0.450 0.000 1.294 188 L HN 0.541 nan 8.230 nan 0.000 0.414 189 R N 4.151 124.620 120.500 -0.052 0.000 2.599 189 R HA 0.809 5.144 4.340 -0.009 0.000 0.295 189 R C -2.059 174.199 176.300 -0.069 0.000 0.963 189 R CA -0.847 55.252 56.100 -0.002 0.000 0.883 189 R CB 1.694 31.972 30.300 -0.037 0.000 1.171 189 R HN 0.718 nan 8.270 nan 0.000 0.450 190 L N 3.116 124.332 121.223 -0.011 0.000 2.528 190 L HA 0.455 4.790 4.340 -0.009 0.000 0.267 190 L C -0.934 175.932 176.870 -0.007 0.000 0.961 190 L CA -0.002 54.800 54.840 -0.064 0.000 0.866 190 L CB 2.004 43.969 42.059 -0.157 0.000 1.248 190 L HN 0.756 nan 8.230 nan 0.000 0.404 191 A N 4.452 127.257 122.820 -0.024 0.000 3.029 191 A HA 0.716 5.030 4.320 -0.009 0.000 0.251 191 A C 0.351 177.963 177.584 0.047 0.000 1.749 191 A CA 0.504 52.543 52.037 0.004 0.000 1.386 191 A CB -1.085 17.901 19.000 -0.022 0.000 1.043 191 A HN 1.056 nan 8.150 nan 0.000 0.638 192 A N -0.546 122.327 122.820 0.089 0.000 2.374 192 A HA 0.650 4.965 4.320 -0.009 0.000 0.305 192 A C 0.563 178.242 177.584 0.159 0.000 1.053 192 A CA -0.279 51.852 52.037 0.156 0.000 0.726 192 A CB 1.131 20.302 19.000 0.283 0.000 1.229 192 A HN 0.348 nan 8.150 nan 0.000 0.431 193 S N 0.677 116.455 115.700 0.130 0.000 2.539 193 S HA 0.238 4.703 4.470 -0.009 0.000 0.221 193 S C 0.534 175.202 174.600 0.112 0.000 0.987 193 S CA 0.144 58.403 58.200 0.097 0.000 0.929 193 S CB 0.106 63.343 63.200 0.062 0.000 0.832 193 S HN 0.702 nan 8.310 nan 0.000 0.492 194 R N 0.489 121.084 120.500 0.159 0.000 2.771 194 R HA 0.686 5.020 4.340 -0.009 0.000 0.274 194 R C -1.060 175.376 176.300 0.227 0.000 0.987 194 R CA -0.748 55.456 56.100 0.173 0.000 0.908 194 R CB 1.784 32.158 30.300 0.125 0.000 1.213 194 R HN 0.316 nan 8.270 nan 0.000 0.468 195 F N -1.642 118.230 119.950 -0.129 0.000 2.664 195 F HA 0.786 5.308 4.527 -0.008 0.000 0.317 195 F C -1.349 174.340 175.800 -0.186 0.000 1.108 195 F CA -1.448 56.356 58.000 -0.327 0.000 0.957 195 F CB 1.454 39.955 39.000 -0.831 0.000 1.365 195 F HN 0.123 nan 8.300 nan 0.000 0.475 196 V N 3.357 122.923 119.914 -0.580 0.000 2.313 196 V HA 0.362 4.477 4.120 -0.009 0.000 0.278 196 V C -2.212 173.452 176.094 -0.717 0.000 1.017 196 V CA -1.856 60.132 62.300 -0.521 0.000 0.823 196 V CB 0.852 32.530 31.823 -0.243 0.000 1.010 196 V HN 0.516 nan 8.190 nan 0.000 0.443 197 P HA 0.263 nan 4.420 nan 0.000 0.272 197 P C -0.566 176.610 177.300 -0.206 0.000 1.223 197 P CA -0.135 62.664 63.100 -0.501 0.000 0.784 197 P CB 0.965 32.467 31.700 -0.331 0.000 0.923 198 L N 2.182 123.353 121.223 -0.086 0.000 2.357 198 L HA 0.310 4.645 4.340 -0.009 0.000 0.273 198 L C 2.040 178.882 176.870 -0.046 0.000 1.080 198 L CA -0.581 54.203 54.840 -0.092 0.000 0.803 198 L CB 0.872 42.858 42.059 -0.123 0.000 1.174 198 L HN 0.456 nan 8.230 nan 0.000 0.443 199 K N 0.560 120.930 120.400 -0.049 0.000 2.025 199 K HA -0.105 4.210 4.320 -0.009 0.000 0.207 199 K C -0.102 176.492 176.600 -0.010 0.000 1.049 199 K CA 1.757 58.027 56.287 -0.028 0.000 0.933 199 K CB 0.305 32.786 32.500 -0.032 0.000 0.714 199 K HN 0.926 nan 8.250 nan 0.000 0.438 200 D N -2.865 117.528 120.400 -0.012 0.000 3.182 200 D HA -0.104 4.531 4.640 -0.009 0.000 0.352 200 D C 0.284 176.584 176.300 -0.001 0.000 1.421 200 D CA -0.548 53.454 54.000 0.003 0.000 0.912 200 D CB -0.136 40.666 40.800 0.003 0.000 1.461 200 D HN -0.094 nan 8.370 nan 0.000 0.548 201 Q N 0.026 119.832 119.800 0.010 0.000 2.439 201 Q HA -0.084 4.251 4.340 -0.009 0.000 0.211 201 Q C 1.321 177.319 176.000 -0.003 0.000 0.978 201 Q CA 2.300 58.110 55.803 0.012 0.000 0.897 201 Q CB -1.681 27.073 28.738 0.026 0.000 0.956 201 Q HN 0.696 nan 8.270 nan 0.000 0.483 202 T N -2.462 112.083 114.554 -0.015 0.000 3.067 202 T HA 0.053 4.398 4.350 -0.009 0.000 0.261 202 T C 0.267 174.937 174.700 -0.049 0.000 1.110 202 T CA 0.610 62.694 62.100 -0.026 0.000 1.113 202 T CB -0.151 68.702 68.868 -0.024 0.000 0.917 202 T HN 0.498 nan 8.240 nan 0.000 0.499 203 E N 0.409 120.576 120.200 -0.056 0.000 3.413 203 E HA -0.168 4.177 4.350 -0.009 0.000 0.300 203 E C 0.173 176.711 176.600 -0.102 0.000 0.891 203 E CA 0.559 56.904 56.400 -0.092 0.000 1.050 203 E CB -2.244 27.388 29.700 -0.112 0.000 1.534 203 E HN 0.919 nan 8.360 nan 0.000 0.436 204 I N -1.929 118.594 120.570 -0.077 0.000 2.823 204 I HA 0.309 4.474 4.170 -0.009 0.000 0.290 204 I C 1.218 177.286 176.117 -0.081 0.000 1.091 204 I CA -1.162 60.093 61.300 -0.075 0.000 1.365 204 I CB 0.573 38.540 38.000 -0.055 0.000 1.427 204 I HN -0.111 nan 8.210 nan 0.000 0.583 205 V N 2.464 122.328 119.914 -0.082 0.000 2.872 205 V HA 0.162 4.277 4.120 -0.009 0.000 0.307 205 V C 1.426 177.476 176.094 -0.074 0.000 1.072 205 V CA -0.155 62.090 62.300 -0.091 0.000 1.148 205 V CB 0.825 32.593 31.823 -0.092 0.000 0.954 205 V HN 1.029 nan 8.190 nan 0.000 0.490 206 R N 2.450 122.900 120.500 -0.083 0.000 2.115 206 R HA 0.217 4.552 4.340 -0.009 0.000 0.226 206 R C 1.602 177.870 176.300 -0.053 0.000 1.100 206 R CA 1.513 57.575 56.100 -0.062 0.000 0.980 206 R CB -0.136 30.124 30.300 -0.066 0.000 0.875 206 R HN 1.386 nan 8.270 nan 0.000 0.445 207 G N 0.210 108.973 108.800 -0.062 0.000 2.480 207 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.193 207 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.193 207 G C -0.622 174.251 174.900 -0.046 0.000 1.004 207 G CA 0.066 45.139 45.100 -0.045 0.000 0.696 207 G HN 0.540 nan 8.290 nan 0.000 0.478 208 D N 0.239 120.603 120.400 -0.060 0.000 2.414 208 D HA 0.670 5.305 4.640 -0.009 0.000 0.241 208 D C -0.175 176.079 176.300 -0.077 0.000 1.008 208 D CA -0.966 53.002 54.000 -0.053 0.000 1.001 208 D CB 1.543 42.322 40.800 -0.035 0.000 1.277 208 D HN 0.268 nan 8.370 nan 0.000 0.538 209 I N 0.391 120.933 120.570 -0.046 0.000 2.389 209 I HA 0.281 4.446 4.170 -0.009 0.000 0.288 209 I C -0.601 175.520 176.117 0.007 0.000 0.999 209 I CA -1.106 60.172 61.300 -0.037 0.000 1.129 209 I CB 1.975 39.968 38.000 -0.012 0.000 1.288 209 I HN 0.061 nan 8.210 nan 0.000 0.444 210 V N 4.771 124.713 119.914 0.046 0.000 2.513 210 V HA 0.256 4.371 4.120 -0.009 0.000 0.299 210 V C -0.050 176.164 176.094 0.201 0.000 1.035 210 V CA -0.724 61.666 62.300 0.150 0.000 0.889 210 V CB 2.023 33.999 31.823 0.255 0.000 0.988 210 V HN 0.662 nan 8.190 nan 0.000 0.440 211 D N 3.394 123.866 120.400 0.120 0.000 2.348 211 D HA 0.217 4.852 4.640 -0.009 0.000 0.253 211 D C 0.615 176.944 176.300 0.048 0.000 1.161 211 D CA -0.154 53.894 54.000 0.081 0.000 0.876 211 D CB 1.582 42.411 40.800 0.048 0.000 1.160 211 D HN 0.582 nan 8.370 nan 0.000 0.459 212 I N 0.376 120.952 120.570 0.009 0.000 4.018 212 I HA 0.230 4.395 4.170 -0.009 0.000 0.337 212 I C 0.724 176.801 176.117 -0.068 0.000 1.327 212 I CA -0.606 60.642 61.300 -0.087 0.000 1.100 212 I CB -0.020 37.860 38.000 -0.200 0.000 1.025 212 I HN -0.018 nan 8.210 nan 0.000 0.396 213 K N 3.440 123.824 120.400 -0.028 0.000 2.530 213 K HA -0.039 4.276 4.320 -0.009 0.000 0.280 213 K C 0.058 176.626 176.600 -0.053 0.000 1.004 213 K CA 0.707 56.974 56.287 -0.033 0.000 1.071 213 K CB -0.103 32.389 32.500 -0.014 0.000 0.876 213 K HN 0.374 nan 8.250 nan 0.000 0.487 214 N N 0.601 119.258 118.700 -0.072 0.000 2.754 214 N HA -0.170 4.564 4.740 -0.009 0.000 0.248 214 N C -0.344 175.111 175.510 -0.091 0.000 1.093 214 N CA 1.601 54.604 53.050 -0.078 0.000 0.699 214 N CB -1.533 36.922 38.487 -0.053 0.000 1.016 214 N HN 0.854 nan 8.380 nan 0.000 0.552 215 T N -4.646 109.834 114.554 -0.124 0.000 2.831 215 T HA 0.427 4.772 4.350 -0.009 0.000 0.287 215 T C 0.621 175.208 174.700 -0.189 0.000 1.070 215 T CA -0.633 61.386 62.100 -0.134 0.000 1.010 215 T CB 1.720 70.506 68.868 -0.137 0.000 1.264 215 T HN -0.216 nan 8.240 nan 0.000 0.532 216 D N 0.105 120.401 120.400 -0.174 0.000 2.351 216 D HA 0.030 4.665 4.640 -0.009 0.000 0.216 216 D C 1.447 177.561 176.300 -0.310 0.000 0.968 216 D CA 0.763 54.634 54.000 -0.215 0.000 0.899 216 D CB -0.108 40.617 40.800 -0.124 0.000 0.907 216 D HN 0.442 nan 8.370 nan 0.000 0.514 217 L N 0.183 121.252 121.223 -0.257 0.000 2.667 217 L HA 0.116 4.451 4.340 -0.009 0.000 0.232 217 L C 0.505 177.266 176.870 -0.181 0.000 1.138 217 L CA -0.244 54.500 54.840 -0.160 0.000 0.921 217 L CB 0.313 42.288 42.059 -0.141 0.000 1.180 217 L HN -0.226 nan 8.230 nan 0.000 0.487 218 D N 0.049 120.247 120.400 -0.337 0.000 2.339 218 D HA 0.079 4.714 4.640 -0.009 0.000 0.241 218 D C 0.034 176.080 176.300 -0.423 0.000 1.183 218 D CA -0.021 53.836 54.000 -0.239 0.000 0.859 218 D CB 0.641 41.332 40.800 -0.183 0.000 1.067 218 D HN 0.000 nan 8.370 nan 0.000 0.484 219 F N 2.263 122.150 119.950 -0.104 0.000 2.698 219 F HA 0.300 4.822 4.527 -0.009 0.000 0.304 219 F C 2.027 177.770 175.800 -0.094 0.000 1.108 219 F CA -0.473 57.455 58.000 -0.119 0.000 1.263 219 F CB 0.350 39.246 39.000 -0.173 0.000 1.013 219 F HN 0.241 nan 8.300 nan 0.000 0.532 220 R N 0.093 120.616 120.500 0.038 0.000 2.200 220 R HA -0.090 4.245 4.340 -0.009 0.000 0.234 220 R C 0.541 176.842 176.300 0.002 0.000 1.127 220 R CA 1.050 57.161 56.100 0.019 0.000 0.989 220 R CB -0.011 30.291 30.300 0.002 0.000 0.869 220 R HN 0.338 nan 8.270 nan 0.000 0.459 221 Q N 0.310 120.102 119.800 -0.013 0.000 2.333 221 Q HA 0.113 4.448 4.340 -0.009 0.000 0.267 221 Q C -1.122 174.880 176.000 0.003 0.000 1.012 221 Q CA -0.458 55.334 55.803 -0.019 0.000 0.824 221 Q CB 2.150 30.863 28.738 -0.042 0.000 1.290 221 Q HN 0.087 nan 8.270 nan 0.000 0.449 222 E N 3.159 123.368 120.200 0.014 0.000 2.604 222 E HA -0.128 4.217 4.350 -0.009 0.000 0.267 222 E C -0.918 175.708 176.600 0.042 0.000 0.970 222 E CA 0.878 57.305 56.400 0.045 0.000 0.956 222 E CB 0.512 30.219 29.700 0.012 0.000 0.939 222 E HN 0.473 nan 8.360 nan 0.000 0.465 223 K N 2.892 123.363 120.400 0.118 0.000 2.575 223 K HA 0.225 4.540 4.320 -0.009 0.000 0.279 223 K C -1.269 175.418 176.600 0.145 0.000 0.969 223 K CA -0.957 55.372 56.287 0.070 0.000 0.868 223 K CB 1.149 33.592 32.500 -0.095 0.000 1.457 223 K HN 0.434 nan 8.250 nan 0.000 0.426 224 Q N 1.468 121.311 119.800 0.072 0.000 2.293 224 Q HA 0.227 4.562 4.340 -0.009 0.000 0.251 224 Q C 0.768 176.810 176.000 0.070 0.000 0.930 224 Q CA -0.195 55.651 55.803 0.071 0.000 0.893 224 Q CB 1.192 29.956 28.738 0.044 0.000 1.215 224 Q HN 0.710 nan 8.270 nan 0.000 0.425 225 L N 1.591 122.811 121.223 -0.006 0.000 2.127 225 L HA -0.259 4.076 4.340 -0.009 0.000 0.211 225 L C 2.209 178.877 176.870 -0.337 0.000 1.089 225 L CA 1.496 56.184 54.840 -0.254 0.000 0.757 225 L CB -0.488 41.316 42.059 -0.425 0.000 0.899 225 L HN 0.808 nan 8.230 nan 0.000 0.434 226 S N -0.660 115.016 115.700 -0.041 0.000 2.402 226 S HA -0.251 4.214 4.470 -0.009 0.000 0.233 226 S C 1.642 176.274 174.600 0.052 0.000 1.030 226 S CA 1.574 59.840 58.200 0.109 0.000 1.003 226 S CB -0.764 62.513 63.200 0.128 0.000 0.813 226 S HN 0.508 nan 8.310 nan 0.000 0.477 227 N N 2.231 120.921 118.700 -0.016 0.000 2.036 227 N HA -0.142 4.593 4.740 -0.009 0.000 0.195 227 N C 2.095 177.581 175.510 -0.041 0.000 1.037 227 N CA 1.571 54.598 53.050 -0.039 0.000 0.855 227 N CB -0.486 37.937 38.487 -0.108 0.000 1.033 227 N HN 0.623 nan 8.380 nan 0.000 0.423 228 A N 1.083 123.848 122.820 -0.091 0.000 1.873 228 A HA -0.068 4.247 4.320 -0.009 0.000 0.215 228 A C 1.967 179.594 177.584 0.072 0.000 1.186 228 A CA 0.987 52.988 52.037 -0.059 0.000 0.616 228 A CB -1.037 17.903 19.000 -0.100 0.000 0.823 228 A HN 0.289 nan 8.150 nan 0.000 0.442 229 F N 0.239 120.219 119.950 0.050 0.000 2.250 229 F HA -0.183 4.338 4.527 -0.009 0.000 0.301 229 F C 1.939 177.802 175.800 0.105 0.000 1.077 229 F CA 0.730 58.776 58.000 0.076 0.000 1.348 229 F CB -0.075 38.974 39.000 0.080 0.000 1.040 229 F HN 0.266 nan 8.300 nan 0.000 0.509 230 N N -0.105 118.745 118.700 0.250 0.000 2.336 230 N HA -0.027 4.708 4.740 -0.009 0.000 0.189 230 N C 0.634 176.212 175.510 0.112 0.000 1.113 230 N CA 0.138 53.286 53.050 0.164 0.000 0.858 230 N CB 0.153 38.711 38.487 0.118 0.000 0.970 230 N HN -0.011 nan 8.380 nan 0.000 0.471 231 S N 1.632 117.394 115.700 0.105 0.000 2.573 231 S HA -0.005 4.460 4.470 -0.009 0.000 0.277 231 S C 1.023 175.669 174.600 0.076 0.000 1.346 231 S CA -0.279 57.960 58.200 0.065 0.000 1.034 231 S CB 0.394 63.621 63.200 0.046 0.000 0.879 231 S HN 0.442 nan 8.310 nan 0.000 0.528 232 N N 3.143 121.873 118.700 0.051 0.000 2.214 232 N HA 0.157 4.892 4.740 -0.009 0.000 0.214 232 N C -0.086 175.455 175.510 0.052 0.000 1.132 232 N CA -0.133 52.949 53.050 0.054 0.000 0.856 232 N CB -0.299 38.214 38.487 0.043 0.000 1.020 232 N HN 0.510 nan 8.380 nan 0.000 0.509 233 M N 1.224 120.852 119.600 0.047 0.000 2.248 233 M HA -0.054 4.421 4.480 -0.009 0.000 0.343 233 M C 1.422 177.769 176.300 0.078 0.000 1.243 233 M CA 0.107 55.435 55.300 0.047 0.000 1.025 233 M CB 0.681 33.296 32.600 0.026 0.000 1.759 233 M HN 0.321 nan 8.290 nan 0.000 0.452 234 E N 1.895 122.143 120.200 0.080 0.000 2.118 234 E HA -0.266 4.079 4.350 -0.009 0.000 0.195 234 E C 1.311 177.990 176.600 0.131 0.000 0.992 234 E CA 1.473 57.929 56.400 0.093 0.000 0.804 234 E CB -0.163 29.584 29.700 0.078 0.000 0.741 234 E HN 0.629 nan 8.360 nan 0.000 0.458 235 Q N 0.498 120.394 119.800 0.161 0.000 2.135 235 Q HA -0.095 4.239 4.340 -0.009 0.000 0.204 235 Q C 2.500 178.657 176.000 0.261 0.000 0.981 235 Q CA 1.579 57.526 55.803 0.240 0.000 0.856 235 Q CB -0.314 28.605 28.738 0.303 0.000 0.902 235 Q HN 0.359 nan 8.270 nan 0.000 0.425 236 V N 1.231 121.258 119.914 0.188 0.000 2.358 236 V HA -0.262 3.853 4.120 -0.009 0.000 0.246 236 V C 2.303 178.527 176.094 0.216 0.000 1.047 236 V CA 1.763 64.192 62.300 0.214 0.000 1.035 236 V CB -0.509 31.418 31.823 0.172 0.000 0.658 236 V HN 0.398 nan 8.190 nan 0.000 0.452 237 Q N -0.752 119.147 119.800 0.166 0.000 2.167 237 Q HA -0.193 4.142 4.340 -0.009 0.000 0.202 237 Q C 2.231 178.314 176.000 0.138 0.000 0.970 237 Q CA 1.386 57.273 55.803 0.140 0.000 0.855 237 Q CB -0.277 28.523 28.738 0.103 0.000 0.911 237 Q HN 0.537 nan 8.270 nan 0.000 0.438 238 L N 0.546 121.861 121.223 0.153 0.000 2.012 238 L HA -0.160 4.175 4.340 -0.009 0.000 0.210 238 L C 2.058 179.013 176.870 0.142 0.000 1.073 238 L CA 1.712 56.634 54.840 0.137 0.000 0.748 238 L CB -0.272 41.874 42.059 0.145 0.000 0.891 238 L HN 0.204 nan 8.230 nan 0.000 0.431 239 V N -4.761 115.270 119.914 0.195 0.000 3.660 239 V HA 0.223 4.338 4.120 -0.009 0.000 0.276 239 V C 0.885 177.117 176.094 0.230 0.000 1.317 239 V CA 0.256 62.675 62.300 0.198 0.000 1.097 239 V CB -0.711 31.237 31.823 0.207 0.000 0.863 239 V HN 0.556 nan 8.190 nan 0.000 0.438 240 K N 0.684 121.227 120.400 0.239 0.000 3.161 240 K HA -0.063 4.252 4.320 -0.009 0.000 0.270 240 K C 0.480 177.323 176.600 0.406 0.000 1.115 240 K CA 0.393 56.848 56.287 0.280 0.000 0.789 240 K CB -2.008 30.631 32.500 0.233 0.000 1.256 240 K HN 1.244 nan 8.250 nan 0.000 0.492 241 G N -0.335 108.684 108.800 0.365 0.000 2.439 241 G HA2 0.293 4.248 3.960 -0.009 0.000 0.186 241 G HA3 0.293 4.248 3.960 -0.009 0.000 0.186 241 G C -1.542 173.574 174.900 0.361 0.000 1.260 241 G CA -0.672 44.638 45.100 0.351 0.000 1.020 241 G HN 0.085 nan 8.290 nan 0.000 0.470 242 I N 0.879 121.638 120.570 0.316 0.000 2.509 242 I HA 0.607 4.772 4.170 -0.009 0.000 0.293 242 I C -1.270 175.106 176.117 0.432 0.000 1.020 242 I CA -0.456 61.094 61.300 0.416 0.000 1.088 242 I CB 2.336 40.518 38.000 0.303 0.000 1.267 242 I HN 0.386 nan 8.210 nan 0.000 0.430 243 D N 4.324 125.059 120.400 0.559 0.000 3.118 243 D HA 0.301 4.936 4.640 -0.009 0.000 0.259 243 D C -1.136 175.075 176.300 -0.149 0.000 1.292 243 D CA -0.353 53.801 54.000 0.257 0.000 0.784 243 D CB 0.273 41.178 40.800 0.174 0.000 1.413 243 D HN 0.545 nan 8.370 nan 0.000 0.583 244 H N -0.944 118.259 119.070 0.222 0.000 3.017 244 H HA 0.544 5.095 4.556 -0.008 0.000 0.346 244 H C -2.540 172.855 175.328 0.111 0.000 1.286 244 H CA -1.444 54.663 56.048 0.098 0.000 1.120 244 H CB 1.968 31.777 29.762 0.079 0.000 1.860 244 H HN -0.074 nan 8.280 nan 0.000 0.542 245 P HA 0.231 nan 4.420 nan 0.000 0.292 245 P C -1.091 176.177 177.300 -0.053 0.000 1.287 245 P CA -0.218 62.931 63.100 0.083 0.000 0.800 245 P CB 0.519 32.222 31.700 0.006 0.000 0.945 246 F N 2.117 122.175 119.950 0.180 0.000 2.469 246 F HA 0.407 4.929 4.527 -0.008 0.000 0.332 246 F C 0.341 176.218 175.800 0.129 0.000 1.103 246 F CA -0.710 57.404 58.000 0.189 0.000 0.979 246 F CB 1.281 40.376 39.000 0.158 0.000 1.137 246 F HN -0.025 nan 8.300 nan 0.000 0.463 247 L N 4.983 126.349 121.223 0.238 0.000 2.264 247 L HA 0.400 4.735 4.340 -0.009 0.000 0.289 247 L C -0.345 176.618 176.870 0.155 0.000 1.044 247 L CA -0.656 54.279 54.840 0.159 0.000 0.807 247 L CB 0.749 42.868 42.059 0.101 0.000 1.192 247 L HN 0.452 nan 8.230 nan 0.000 0.425 248 L N 3.274 124.571 121.223 0.123 0.000 2.490 248 L HA -0.004 4.331 4.340 -0.009 0.000 0.274 248 L C 0.998 177.910 176.870 0.070 0.000 1.201 248 L CA -0.137 54.757 54.840 0.090 0.000 0.869 248 L CB 0.566 42.663 42.059 0.063 0.000 1.123 248 L HN 0.644 nan 8.230 nan 0.000 0.484 249 D N 1.254 121.689 120.400 0.060 0.000 2.149 249 D HA -0.051 4.584 4.640 -0.009 0.000 0.201 249 D C 0.315 176.636 176.300 0.035 0.000 0.972 249 D CA 1.347 55.375 54.000 0.046 0.000 0.835 249 D CB 0.251 41.075 40.800 0.040 0.000 0.966 249 D HN 0.553 nan 8.370 nan 0.000 0.476 250 Q N 0.037 119.855 119.800 0.030 0.000 2.323 250 Q HA 0.535 4.870 4.340 -0.009 0.000 0.271 250 Q C -0.757 175.259 176.000 0.027 0.000 1.048 250 Q CA -0.379 55.439 55.803 0.025 0.000 0.792 250 Q CB 2.958 31.709 28.738 0.021 0.000 1.280 250 Q HN -0.013 nan 8.270 nan 0.000 0.441 251 L N 0.966 122.204 121.223 0.026 0.000 2.344 251 L HA 0.978 5.313 4.340 -0.009 0.000 0.272 251 L C 0.364 177.250 176.870 0.027 0.000 1.035 251 L CA -0.933 53.923 54.840 0.027 0.000 0.807 251 L CB 1.573 43.647 42.059 0.024 0.000 1.237 251 L HN 0.824 nan 8.230 nan 0.000 0.442 252 G N 0.662 109.481 108.800 0.032 0.000 2.326 252 G HA2 0.066 4.021 3.960 -0.009 0.000 0.478 252 G HA3 0.066 4.021 3.960 -0.009 0.000 0.478 252 G C -0.524 174.412 174.900 0.059 0.000 1.551 252 G CA -0.842 44.279 45.100 0.035 0.000 0.946 252 G HN 0.373 nan 8.290 nan 0.000 0.671 253 L N 1.088 122.341 121.223 0.050 0.000 2.275 253 L HA 0.107 4.442 4.340 -0.009 0.000 0.215 253 L C 2.546 179.475 176.870 0.098 0.000 1.119 253 L CA 2.684 57.566 54.840 0.070 0.000 0.790 253 L CB -0.456 41.611 42.059 0.012 0.000 0.919 253 L HN 0.774 nan 8.230 nan 0.000 0.443 254 D N -1.329 119.110 120.400 0.065 0.000 2.234 254 D HA -0.142 4.493 4.640 -0.009 0.000 0.205 254 D C 1.130 177.557 176.300 0.211 0.000 0.962 254 D CA 0.417 54.447 54.000 0.050 0.000 0.855 254 D CB -0.328 40.478 40.800 0.010 0.000 0.951 254 D HN 0.138 nan 8.370 nan 0.000 0.500 255 K N 1.366 121.900 120.400 0.224 0.000 2.322 255 K HA 0.015 4.330 4.320 -0.009 0.000 0.283 255 K C -0.163 176.544 176.600 0.180 0.000 1.042 255 K CA -0.268 56.134 56.287 0.191 0.000 0.958 255 K CB 0.798 33.345 32.500 0.079 0.000 0.984 255 K HN 0.093 nan 8.250 nan 0.000 0.473 256 E N 4.104 124.317 120.200 0.021 0.000 2.217 256 E HA -0.045 4.300 4.350 -0.009 0.000 0.279 256 E C 0.253 176.637 176.600 -0.360 0.000 1.068 256 E CA -0.113 55.952 56.400 -0.558 0.000 0.882 256 E CB 0.756 30.211 29.700 -0.409 0.000 1.039 256 E HN 0.494 nan 8.360 nan 0.000 0.418 257 Q N 2.305 121.848 119.800 -0.430 0.000 2.339 257 Q HA 0.194 4.529 4.340 -0.009 0.000 0.205 257 Q C -0.048 175.806 176.000 -0.242 0.000 0.925 257 Q CA 0.570 56.231 55.803 -0.238 0.000 0.898 257 Q CB 1.048 29.687 28.738 -0.165 0.000 1.013 257 Q HN 0.527 nan 8.270 nan 0.000 0.504 258 A N 0.527 123.128 122.820 -0.365 0.000 2.604 258 A HA 0.715 5.030 4.320 -0.009 0.000 0.295 258 A C -1.331 175.999 177.584 -0.424 0.000 1.067 258 A CA -0.673 51.148 52.037 -0.360 0.000 0.683 258 A CB 1.868 20.617 19.000 -0.419 0.000 1.281 258 A HN 0.065 nan 8.150 nan 0.000 0.407 259 R N 1.074 121.372 120.500 -0.336 0.000 2.533 259 R HA 0.582 4.917 4.340 -0.009 0.000 0.288 259 R C -2.371 173.798 176.300 -0.219 0.000 1.039 259 R CA -0.638 55.295 56.100 -0.279 0.000 0.909 259 R CB 1.528 31.716 30.300 -0.187 0.000 1.195 259 R HN 0.774 nan 8.270 nan 0.000 0.438 260 L N 3.321 124.412 121.223 -0.219 0.000 2.305 260 L HA 0.547 4.882 4.340 -0.009 0.000 0.284 260 L C -1.245 175.594 176.870 -0.051 0.000 1.013 260 L CA 0.195 54.985 54.840 -0.083 0.000 0.819 260 L CB 2.123 44.161 42.059 -0.036 0.000 1.227 260 L HN 0.607 nan 8.230 nan 0.000 0.417 261 T N 5.671 120.218 114.554 -0.013 0.000 2.876 261 T HA 0.680 5.025 4.350 -0.009 0.000 0.289 261 T C -1.459 173.181 174.700 -0.101 0.000 1.014 261 T CA -0.341 61.730 62.100 -0.049 0.000 0.986 261 T CB 1.611 70.451 68.868 -0.046 0.000 1.021 261 T HN 0.477 nan 8.240 nan 0.000 0.458 262 L N 3.885 125.009 121.223 -0.166 0.000 2.504 262 L HA 0.426 4.761 4.340 -0.009 0.000 0.265 262 L C -0.241 176.538 176.870 -0.152 0.000 0.975 262 L CA 0.158 54.846 54.840 -0.254 0.000 0.864 262 L CB 0.285 42.043 42.059 -0.501 0.000 1.212 262 L HN 0.699 nan 8.230 nan 0.000 0.416 263 D N 1.714 122.051 120.400 -0.104 0.000 3.845 263 D HA -0.287 4.348 4.640 -0.009 0.000 0.144 263 D C 0.246 176.512 176.300 -0.057 0.000 0.889 263 D CA 1.613 55.571 54.000 -0.071 0.000 1.096 263 D CB -0.160 40.599 40.800 -0.068 0.000 0.515 263 D HN 0.645 nan 8.370 nan 0.000 0.525 264 D N 0.802 121.172 120.400 -0.050 0.000 2.347 264 D HA 0.014 4.649 4.640 -0.009 0.000 0.215 264 D C 0.213 176.494 176.300 -0.033 0.000 0.976 264 D CA 0.906 54.885 54.000 -0.036 0.000 0.884 264 D CB 0.111 40.892 40.800 -0.032 0.000 0.915 264 D HN 0.162 nan 8.370 nan 0.000 0.526 265 T N 0.090 114.612 114.554 -0.054 0.000 2.795 265 T HA 0.413 4.758 4.350 -0.009 0.000 0.282 265 T C 0.094 174.761 174.700 -0.055 0.000 0.980 265 T CA -0.637 61.430 62.100 -0.056 0.000 1.012 265 T CB 1.905 70.722 68.868 -0.085 0.000 0.936 265 T HN -0.050 nan 8.240 nan 0.000 0.457 266 S N 2.717 118.405 115.700 -0.021 0.000 2.546 266 S HA 0.726 5.191 4.470 -0.009 0.000 0.274 266 S C -1.318 173.284 174.600 0.004 0.000 1.121 266 S CA -0.987 57.203 58.200 -0.016 0.000 0.887 266 S CB 1.179 64.377 63.200 -0.003 0.000 1.094 266 S HN 0.437 nan 8.310 nan 0.000 0.474 267 I N 2.719 123.241 120.570 -0.080 0.000 2.406 267 I HA 0.461 4.626 4.170 -0.009 0.000 0.290 267 I C -0.002 176.053 176.117 -0.103 0.000 0.999 267 I CA -0.475 60.770 61.300 -0.092 0.000 1.124 267 I CB 1.270 39.069 38.000 -0.334 0.000 1.289 267 I HN 0.719 nan 8.210 nan 0.000 0.441 268 S N 5.018 120.741 115.700 0.038 0.000 2.525 268 S HA 0.669 5.134 4.470 -0.009 0.000 0.290 268 S C -0.097 174.373 174.600 -0.217 0.000 1.152 268 S CA -0.624 57.503 58.200 -0.123 0.000 1.072 268 S CB 2.332 65.534 63.200 0.003 0.000 1.027 268 S HN 0.327 nan 8.310 nan 0.000 0.500 269 V N 3.772 123.374 119.914 -0.519 0.000 2.384 269 V HA 0.542 4.657 4.120 -0.009 0.000 0.287 269 V C -1.071 174.586 176.094 -0.727 0.000 1.020 269 V CA -0.492 61.491 62.300 -0.528 0.000 0.850 269 V CB 0.347 31.859 31.823 -0.518 0.000 0.987 269 V HN 0.756 nan 8.190 nan 0.000 0.436 270 F N 2.254 122.065 119.950 -0.231 0.000 2.532 270 F HA 0.816 5.337 4.527 -0.009 0.000 0.321 270 F C 0.316 176.008 175.800 -0.181 0.000 1.089 270 F CA -0.459 57.448 58.000 -0.156 0.000 0.926 270 F CB 2.488 41.425 39.000 -0.105 0.000 1.168 270 F HN 0.475 nan 8.300 nan 0.000 0.459 271 T N 0.029 114.625 114.554 0.069 0.000 2.830 271 T HA 0.239 4.583 4.350 -0.009 0.000 0.322 271 T C -0.885 173.834 174.700 0.032 0.000 1.501 271 T CA -0.691 61.419 62.100 0.016 0.000 1.036 271 T CB 1.162 70.012 68.868 -0.030 0.000 1.379 271 T HN 0.669 nan 8.240 nan 0.000 0.493 272 D N 1.105 121.519 120.400 0.023 0.000 2.349 272 D HA 0.161 4.796 4.640 -0.009 0.000 0.214 272 D C 0.522 176.826 176.300 0.007 0.000 1.063 272 D CA -0.008 54.002 54.000 0.016 0.000 0.847 272 D CB 0.278 41.083 40.800 0.009 0.000 0.933 272 D HN 0.266 nan 8.370 nan 0.000 0.513 273 Q N 0.732 120.537 119.800 0.008 0.000 2.317 273 Q HA 0.247 4.582 4.340 -0.009 0.000 0.229 273 Q C -1.655 174.359 176.000 0.023 0.000 0.984 273 Q CA -1.564 54.246 55.803 0.010 0.000 0.911 273 Q CB 1.023 29.766 28.738 0.008 0.000 1.217 273 Q HN 0.075 nan 8.270 nan 0.000 0.501 274 P HA 0.029 nan 4.420 nan 0.000 0.257 274 P C -0.072 177.263 177.300 0.059 0.000 1.241 274 P CA 0.478 63.603 63.100 0.041 0.000 0.816 274 P CB 0.698 32.420 31.700 0.037 0.000 1.150 275 S N -0.572 115.167 115.700 0.065 0.000 2.618 275 S HA 0.685 5.149 4.470 -0.009 0.000 0.277 275 S C -1.227 173.444 174.600 0.118 0.000 1.138 275 S CA -0.800 57.460 58.200 0.100 0.000 0.844 275 S CB 1.374 64.630 63.200 0.093 0.000 1.127 275 S HN -0.135 nan 8.310 nan 0.000 0.474 276 I N 1.946 122.626 120.570 0.184 0.000 2.468 276 I HA 0.399 4.563 4.170 -0.009 0.000 0.285 276 I C -1.067 175.214 176.117 0.273 0.000 1.039 276 I CA -0.973 60.453 61.300 0.209 0.000 1.074 276 I CB 2.158 40.292 38.000 0.224 0.000 1.228 276 I HN 0.471 nan 8.210 nan 0.000 0.436 277 V N 7.320 127.351 119.914 0.194 0.000 2.406 277 V HA 0.401 4.516 4.120 -0.009 0.000 0.272 277 V C 0.170 176.355 176.094 0.152 0.000 1.043 277 V CA -0.234 62.180 62.300 0.191 0.000 0.915 277 V CB 1.326 33.208 31.823 0.099 0.000 0.988 277 V HN 0.460 nan 8.190 nan 0.000 0.466 278 I N 5.873 126.583 120.570 0.234 0.000 2.362 278 I HA 0.458 4.623 4.170 -0.009 0.000 0.289 278 I C -0.907 175.320 176.117 0.183 0.000 0.994 278 I CA -0.380 60.962 61.300 0.070 0.000 1.158 278 I CB 1.536 39.514 38.000 -0.037 0.000 1.315 278 I HN 0.538 nan 8.210 nan 0.000 0.451 279 F N 5.391 125.276 119.950 -0.108 0.000 2.518 279 F HA 0.401 4.923 4.527 -0.008 0.000 0.323 279 F C 0.518 176.293 175.800 -0.042 0.000 1.129 279 F CA -0.840 57.137 58.000 -0.039 0.000 0.920 279 F CB 1.843 40.825 39.000 -0.031 0.000 1.160 279 F HN 0.426 nan 8.300 nan 0.000 0.440 280 T N 3.144 117.353 114.554 -0.575 0.000 3.240 280 T HA 0.506 4.850 4.350 -0.009 0.000 0.248 280 T C 0.640 174.846 174.700 -0.824 0.000 0.929 280 T CA -0.018 61.760 62.100 -0.536 0.000 0.939 280 T CB -0.497 68.244 68.868 -0.210 0.000 1.114 280 T HN 1.649 nan 8.240 nan 0.000 0.558 281 A N 1.766 123.690 122.820 -1.494 0.000 2.415 281 A HA -0.180 4.135 4.320 -0.009 0.000 0.292 281 A C 0.686 177.595 177.584 -1.126 0.000 1.452 281 A CA 0.271 51.504 52.037 -1.340 0.000 0.750 281 A CB -2.274 16.451 19.000 -0.459 0.000 1.099 281 A HN 0.705 nan 8.150 nan 0.000 0.391 282 N N 0.313 118.386 118.700 -1.046 0.000 3.115 282 N HA 0.235 4.969 4.740 -0.009 0.000 0.305 282 N C 0.267 175.690 175.510 -0.144 0.000 1.305 282 N CA 0.295 53.063 53.050 -0.470 0.000 1.154 282 N CB -0.562 37.901 38.487 -0.040 0.000 1.454 282 N HN 0.683 nan 8.380 nan 0.000 0.551 283 F N -0.114 119.952 119.950 0.194 0.000 2.797 283 F HA 0.159 4.680 4.527 -0.009 0.000 0.302 283 F C 2.050 177.963 175.800 0.189 0.000 1.130 283 F CA -0.096 58.032 58.000 0.214 0.000 1.387 283 F CB -0.073 39.017 39.000 0.150 0.000 1.107 283 F HN 0.261 nan 8.300 nan 0.000 0.577 284 G N 1.068 110.124 108.800 0.426 0.000 2.591 284 G HA2 -0.398 3.556 3.960 -0.009 0.000 0.298 284 G HA3 -0.398 3.556 3.960 -0.009 0.000 0.298 284 G C 0.508 175.451 174.900 0.071 0.000 1.195 284 G CA 0.689 45.806 45.100 0.029 0.000 0.989 284 G HN 0.264 nan 8.290 nan 0.000 0.551 285 D N 0.588 121.009 120.400 0.035 0.000 2.340 285 D HA 0.220 4.855 4.640 -0.009 0.000 0.220 285 D C 2.340 178.675 176.300 0.058 0.000 1.039 285 D CA 0.519 54.539 54.000 0.032 0.000 0.866 285 D CB 0.099 40.904 40.800 0.007 0.000 0.913 285 D HN 0.420 nan 8.370 nan 0.000 0.523 286 L N 1.094 122.378 121.223 0.102 0.000 2.030 286 L HA -0.195 4.139 4.340 -0.009 0.000 0.222 286 L C 1.548 178.441 176.870 0.038 0.000 1.082 286 L CA 2.423 57.308 54.840 0.074 0.000 0.785 286 L CB -0.726 41.389 42.059 0.092 0.000 0.895 286 L HN 0.251 nan 8.230 nan 0.000 0.439 287 G N -0.974 107.861 108.800 0.059 0.000 2.221 287 G HA2 -0.289 3.665 3.960 -0.009 0.000 0.265 287 G HA3 -0.289 3.665 3.960 -0.009 0.000 0.265 287 G C 0.450 175.368 174.900 0.031 0.000 1.041 287 G CA 0.456 45.583 45.100 0.046 0.000 0.807 287 G HN 0.649 nan 8.290 nan 0.000 0.502 288 T N 0.468 115.034 114.554 0.020 0.000 2.933 288 T HA 0.286 4.631 4.350 -0.009 0.000 0.306 288 T C 1.061 175.798 174.700 0.061 0.000 1.045 288 T CA 0.267 62.362 62.100 -0.008 0.000 1.143 288 T CB 0.765 69.631 68.868 -0.003 0.000 1.003 288 T HN 0.356 nan 8.240 nan 0.000 0.540 289 L N 3.700 124.891 121.223 -0.053 0.000 2.276 289 L HA 0.380 4.714 4.340 -0.009 0.000 0.286 289 L C -0.804 176.023 176.870 -0.072 0.000 1.061 289 L CA -0.576 54.258 54.840 -0.010 0.000 0.807 289 L CB 0.407 42.422 42.059 -0.072 0.000 1.177 289 L HN 0.663 nan 8.230 nan 0.000 0.429 290 Y N 2.761 123.052 120.300 -0.015 0.000 2.376 290 Y HA 0.318 4.862 4.550 -0.009 0.000 0.326 290 Y C 0.085 175.889 175.900 -0.159 0.000 0.970 290 Y CA -0.817 57.180 58.100 -0.172 0.000 1.248 290 Y CB 0.585 38.875 38.460 -0.283 0.000 1.117 290 Y HN 0.530 nan 8.280 nan 0.000 0.476 291 H N 2.752 121.927 119.070 0.175 0.000 2.839 291 H HA -0.188 4.363 4.556 -0.008 0.000 0.298 291 H C 0.361 175.748 175.328 0.097 0.000 1.224 291 H CA 0.881 57.004 56.048 0.126 0.000 1.144 291 H CB -1.279 28.572 29.762 0.148 0.000 1.372 291 H HN 0.935 nan 8.280 nan 0.000 0.408 292 E N -2.574 117.703 120.200 0.128 0.000 4.028 292 E HA -0.198 4.146 4.350 -0.009 0.000 0.343 292 E C 0.058 176.713 176.600 0.092 0.000 0.700 292 E CA 1.267 57.719 56.400 0.086 0.000 1.288 292 E CB -0.913 28.835 29.700 0.081 0.000 1.677 292 E HN 0.621 nan 8.360 nan 0.000 0.424 293 K N 1.597 122.077 120.400 0.133 0.000 2.211 293 K HA 0.325 4.640 4.320 -0.009 0.000 0.275 293 K C 0.146 176.817 176.600 0.119 0.000 1.024 293 K CA -0.417 55.942 56.287 0.120 0.000 0.887 293 K CB 1.398 33.978 32.500 0.133 0.000 1.084 293 K HN -0.069 nan 8.250 nan 0.000 0.463 294 K N 2.887 123.337 120.400 0.083 0.000 2.412 294 K HA -0.067 4.248 4.320 -0.009 0.000 0.284 294 K C -0.239 176.415 176.600 0.089 0.000 1.046 294 K CA 0.023 56.357 56.287 0.077 0.000 0.999 294 K CB 0.508 33.037 32.500 0.048 0.000 0.941 294 K HN 0.446 nan 8.250 nan 0.000 0.474 295 Q N 3.486 123.359 119.800 0.122 0.000 2.332 295 Q HA 0.157 4.492 4.340 -0.009 0.000 0.263 295 Q C -0.483 175.562 176.000 0.075 0.000 0.979 295 Q CA -0.693 55.165 55.803 0.091 0.000 0.885 295 Q CB 0.857 29.673 28.738 0.130 0.000 1.218 295 Q HN 0.530 nan 8.270 nan 0.000 0.405 296 V N 1.446 121.387 119.914 0.045 0.000 2.837 296 V HA 0.324 4.439 4.120 -0.009 0.000 0.310 296 V C -0.209 175.915 176.094 0.050 0.000 1.059 296 V CA -0.896 61.434 62.300 0.049 0.000 1.004 296 V CB 1.264 33.103 31.823 0.027 0.000 1.045 296 V HN 0.934 nan 8.190 nan 0.000 0.465 297 H N 2.499 121.516 119.070 -0.088 0.000 3.094 297 H HA 0.147 4.697 4.556 -0.009 0.000 0.320 297 H C 0.740 175.906 175.328 -0.270 0.000 1.000 297 H CA 1.855 57.769 56.048 -0.224 0.000 1.413 297 H CB -0.553 28.987 29.762 -0.370 0.000 1.405 297 H HN 1.030 nan 8.280 nan 0.000 0.586 298 H N 0.544 119.215 119.070 -0.665 0.000 3.132 298 H HA -0.152 4.399 4.556 -0.009 0.000 0.237 298 H C 1.340 176.486 175.328 -0.303 0.000 1.189 298 H CA 0.163 55.847 56.048 -0.607 0.000 1.129 298 H CB -1.312 27.961 29.762 -0.816 0.000 1.225 298 H HN 0.825 nan 8.280 nan 0.000 0.323 299 G N 0.714 109.447 108.800 -0.111 0.000 3.234 299 G HA2 0.431 4.386 3.960 -0.009 0.000 0.221 299 G HA3 0.431 4.386 3.960 -0.009 0.000 0.221 299 G C 0.689 175.494 174.900 -0.158 0.000 1.229 299 G CA 0.639 45.678 45.100 -0.102 0.000 0.909 299 G HN 0.642 nan 8.290 nan 0.000 0.510 300 G N -0.915 107.791 108.800 -0.156 0.000 2.368 300 G HA2 0.468 4.423 3.960 -0.009 0.000 0.293 300 G HA3 0.468 4.423 3.960 -0.009 0.000 0.293 300 G C -1.933 172.944 174.900 -0.039 0.000 1.467 300 G CA -0.685 44.358 45.100 -0.094 0.000 0.804 300 G HN 0.523 nan 8.290 nan 0.000 0.535 301 I N 0.568 121.177 120.570 0.064 0.000 2.722 301 I HA 0.679 4.844 4.170 -0.009 0.000 0.292 301 I C -0.062 175.971 176.117 -0.140 0.000 1.267 301 I CA -0.574 60.664 61.300 -0.103 0.000 1.036 301 I CB 2.400 40.247 38.000 -0.255 0.000 1.281 301 I HN 0.916 nan 8.210 nan 0.000 0.423 302 T N 2.672 117.022 114.554 -0.340 0.000 2.952 302 T HA 0.636 4.981 4.350 -0.009 0.000 0.286 302 T C -0.783 173.543 174.700 -0.624 0.000 1.024 302 T CA -0.409 61.449 62.100 -0.403 0.000 1.029 302 T CB 1.429 69.992 68.868 -0.509 0.000 1.094 302 T HN 0.339 nan 8.240 nan 0.000 0.515 303 F N 0.458 120.475 119.950 0.112 0.000 2.686 303 F HA 0.343 4.865 4.527 -0.009 0.000 0.365 303 F C 0.182 176.072 175.800 0.151 0.000 1.196 303 F CA -0.834 57.267 58.000 0.169 0.000 1.198 303 F CB 1.164 40.358 39.000 0.322 0.000 1.454 303 F HN 0.598 nan 8.300 nan 0.000 0.539 304 E N 2.053 122.335 120.200 0.137 0.000 1.996 304 E HA 0.266 4.611 4.350 -0.009 0.000 0.280 304 E C -0.743 175.923 176.600 0.109 0.000 1.092 304 E CA -0.415 56.033 56.400 0.080 0.000 0.862 304 E CB 0.665 30.341 29.700 -0.039 0.000 1.066 304 E HN 0.397 nan 8.360 nan 0.000 0.396 305 C N 4.229 123.598 119.300 0.115 0.000 2.415 305 C HA 0.319 4.774 4.460 -0.009 0.000 0.369 305 C C 0.337 175.334 174.990 0.012 0.000 1.279 305 C CA -0.321 58.737 59.018 0.067 0.000 1.886 305 C CB -1.067 26.696 27.740 0.038 0.000 2.468 305 C HN 0.846 nan 8.230 nan 0.000 0.553 306 Q N 1.335 121.142 119.800 0.012 0.000 2.944 306 Q HA 0.485 4.820 4.340 -0.009 0.000 0.328 306 Q C -1.855 174.153 176.000 0.012 0.000 0.810 306 Q CA -0.866 54.927 55.803 -0.017 0.000 0.847 306 Q CB 0.667 29.381 28.738 -0.041 0.000 1.408 306 Q HN 0.260 nan 8.270 nan 0.000 0.484 307 V N 1.858 121.778 119.914 0.011 0.000 2.583 307 V HA 0.259 4.374 4.120 -0.009 0.000 0.287 307 V C 0.352 176.457 176.094 0.018 0.000 1.051 307 V CA 0.080 62.394 62.300 0.024 0.000 1.010 307 V CB 1.338 33.181 31.823 0.033 0.000 0.988 307 V HN 0.714 nan 8.190 nan 0.000 0.478 308 S N 7.014 122.727 115.700 0.023 0.000 2.558 308 S HA 0.152 4.616 4.470 -0.009 0.000 0.288 308 S C -2.036 172.563 174.600 -0.001 0.000 1.318 308 S CA -0.776 57.433 58.200 0.015 0.000 1.056 308 S CB 0.519 63.726 63.200 0.011 0.000 0.853 308 S HN 0.632 nan 8.310 nan 0.000 0.505 309 P HA 0.300 nan 4.420 nan 0.000 0.272 309 P C 0.741 178.020 177.300 -0.034 0.000 1.240 309 P CA 0.521 63.607 63.100 -0.024 0.000 0.791 309 P CB 0.164 31.840 31.700 -0.041 0.000 0.978 310 G N 0.484 109.265 108.800 -0.033 0.000 2.141 310 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.231 310 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.231 310 G C 0.991 175.877 174.900 -0.023 0.000 0.984 310 G CA 0.470 45.549 45.100 -0.036 0.000 0.660 310 G HN 0.630 nan 8.290 nan 0.000 0.525 311 S N -0.316 115.377 115.700 -0.011 0.000 2.474 311 S HA 0.032 4.497 4.470 -0.009 0.000 0.235 311 S C 1.692 176.292 174.600 0.000 0.000 0.997 311 S CA 1.622 59.821 58.200 -0.002 0.000 0.949 311 S CB -0.014 63.191 63.200 0.008 0.000 0.766 311 S HN 0.461 nan 8.310 nan 0.000 0.517 312 E N 1.258 121.457 120.200 -0.002 0.000 2.204 312 E HA -0.054 4.291 4.350 -0.009 0.000 0.195 312 E C 1.950 178.547 176.600 -0.004 0.000 0.990 312 E CA 1.181 57.581 56.400 0.000 0.000 0.821 312 E CB -0.195 29.504 29.700 -0.001 0.000 0.750 312 E HN 0.545 nan 8.360 nan 0.000 0.477 313 Q N -0.910 118.883 119.800 -0.012 0.000 2.378 313 Q HA 0.327 4.662 4.340 -0.009 0.000 0.229 313 Q C -0.062 175.930 176.000 -0.014 0.000 0.882 313 Q CA 0.363 56.157 55.803 -0.014 0.000 0.936 313 Q CB 1.084 29.808 28.738 -0.022 0.000 1.092 313 Q HN 0.179 nan 8.270 nan 0.000 0.535 314 I N 1.536 122.097 120.570 -0.015 0.000 2.595 314 I HA 0.225 4.390 4.170 -0.009 0.000 0.275 314 I C -1.948 174.166 176.117 -0.006 0.000 1.092 314 I CA -1.817 59.475 61.300 -0.014 0.000 1.145 314 I CB 1.797 39.782 38.000 -0.024 0.000 1.276 314 I HN -0.110 nan 8.210 nan 0.000 0.497 315 P HA -0.179 nan 4.420 nan 0.000 0.217 315 P C 1.004 178.309 177.300 0.008 0.000 1.148 315 P CA 1.444 64.548 63.100 0.006 0.000 0.828 315 P CB 0.293 31.998 31.700 0.008 0.000 0.783 316 E N -0.206 119.998 120.200 0.006 0.000 2.204 316 E HA -0.111 4.234 4.350 -0.009 0.000 0.195 316 E C 1.969 178.576 176.600 0.011 0.000 0.990 316 E CA 0.677 57.083 56.400 0.009 0.000 0.821 316 E CB -1.055 28.649 29.700 0.007 0.000 0.750 316 E HN 0.274 nan 8.360 nan 0.000 0.477 317 L N -0.339 120.889 121.223 0.007 0.000 2.265 317 L HA -0.008 4.327 4.340 -0.009 0.000 0.215 317 L C 1.198 178.079 176.870 0.018 0.000 1.117 317 L CA 0.742 55.588 54.840 0.010 0.000 0.782 317 L CB -0.669 41.391 42.059 0.002 0.000 0.914 317 L HN 0.324 nan 8.230 nan 0.000 0.441 318 G N -0.413 108.399 108.800 0.019 0.000 2.316 318 G HA2 -0.040 3.915 3.960 -0.009 0.000 0.349 318 G HA3 -0.040 3.915 3.960 -0.009 0.000 0.349 318 G C -1.971 172.947 174.900 0.029 0.000 1.274 318 G CA -0.366 44.749 45.100 0.026 0.000 1.018 318 G HN 0.091 nan 8.290 nan 0.000 0.486 319 D N -0.848 119.576 120.400 0.039 0.000 2.855 319 D HA 0.517 5.152 4.640 -0.009 0.000 0.241 319 D C 1.108 177.446 176.300 0.063 0.000 1.277 319 D CA -0.226 53.801 54.000 0.045 0.000 0.918 319 D CB 1.076 41.901 40.800 0.042 0.000 1.462 319 D HN 1.013 nan 8.370 nan 0.000 0.559 320 I N 1.253 121.861 120.570 0.062 0.000 3.810 320 I HA 0.256 4.421 4.170 -0.009 0.000 0.322 320 I C 0.342 176.519 176.117 0.100 0.000 1.288 320 I CA -0.498 60.852 61.300 0.084 0.000 1.143 320 I CB -0.249 37.786 38.000 0.059 0.000 1.012 320 I HN 0.222 nan 8.210 nan 0.000 0.423 321 S N 1.860 117.610 115.700 0.084 0.000 2.593 321 S HA 0.467 4.932 4.470 -0.009 0.000 0.269 321 S C -0.552 174.110 174.600 0.103 0.000 1.334 321 S CA -0.585 57.662 58.200 0.078 0.000 1.015 321 S CB 1.898 65.128 63.200 0.051 0.000 0.912 321 S HN 0.393 nan 8.310 nan 0.000 0.541 322 L N 1.768 123.041 121.223 0.082 0.000 2.446 322 L HA 0.532 4.867 4.340 -0.009 0.000 0.268 322 L C -0.956 175.933 176.870 0.032 0.000 0.975 322 L CA -0.473 54.414 54.840 0.078 0.000 0.848 322 L CB 1.537 43.638 42.059 0.071 0.000 1.225 322 L HN 0.646 nan 8.230 nan 0.000 0.410 323 K N 3.515 123.935 120.400 0.033 0.000 2.185 323 K HA 0.568 4.882 4.320 -0.009 0.000 0.271 323 K C 0.044 176.645 176.600 0.003 0.000 1.013 323 K CA -0.207 56.090 56.287 0.016 0.000 0.943 323 K CB 1.143 33.656 32.500 0.021 0.000 0.998 323 K HN 0.760 nan 8.250 nan 0.000 0.468 324 A N 0.923 123.741 122.820 -0.005 0.000 2.567 324 A HA 0.323 4.638 4.320 -0.009 0.000 0.240 324 A C 1.365 178.944 177.584 -0.007 0.000 1.053 324 A CA 1.148 53.178 52.037 -0.012 0.000 0.755 324 A CB -0.828 18.167 19.000 -0.009 0.000 0.978 324 A HN 0.938 nan 8.150 nan 0.000 0.507 325 G N 1.142 109.933 108.800 -0.014 0.000 2.234 325 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.260 325 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.260 325 G C 0.217 175.117 174.900 0.000 0.000 0.987 325 G CA 0.473 45.568 45.100 -0.008 0.000 0.625 325 G HN 0.845 nan 8.290 nan 0.000 0.532 326 E N 0.740 120.944 120.200 0.006 0.000 2.354 326 E HA 0.317 4.661 4.350 -0.009 0.000 0.269 326 E C 0.222 176.839 176.600 0.028 0.000 1.036 326 E CA -0.284 56.128 56.400 0.021 0.000 0.876 326 E CB 1.097 30.817 29.700 0.034 0.000 1.009 326 E HN 0.388 nan 8.360 nan 0.000 0.416 327 K N 3.731 124.154 120.400 0.037 0.000 2.267 327 K HA 0.078 4.393 4.320 -0.009 0.000 0.282 327 K C -0.921 175.734 176.600 0.091 0.000 1.078 327 K CA -0.378 55.940 56.287 0.052 0.000 0.903 327 K CB 0.348 32.873 32.500 0.041 0.000 1.111 327 K HN 0.414 nan 8.250 nan 0.000 0.475 328 Y N 3.722 124.013 120.300 -0.016 0.000 2.319 328 Y HA 0.129 4.675 4.550 -0.008 0.000 0.328 328 Y C -0.595 175.335 175.900 0.051 0.000 1.133 328 Y CA 0.271 58.390 58.100 0.031 0.000 1.265 328 Y CB 0.857 39.345 38.460 0.047 0.000 1.218 328 Y HN 0.553 nan 8.280 nan 0.000 0.508 329 Q N 4.175 123.665 119.800 -0.516 0.000 2.389 329 Q HA 0.811 5.146 4.340 -0.009 0.000 0.277 329 Q C -1.730 173.972 176.000 -0.495 0.000 1.082 329 Q CA -1.296 54.319 55.803 -0.313 0.000 0.810 329 Q CB 2.437 31.163 28.738 -0.021 0.000 1.374 329 Q HN 0.825 nan 8.270 nan 0.000 0.422 330 A N 1.134 123.841 122.820 -0.188 0.000 2.574 330 A HA 0.827 5.142 4.320 -0.009 0.000 0.297 330 A C -1.209 176.514 177.584 0.232 0.000 1.062 330 A CA -0.490 51.530 52.037 -0.028 0.000 0.686 330 A CB 2.163 21.126 19.000 -0.062 0.000 1.285 330 A HN 0.494 nan 8.150 nan 0.000 0.403 331 T N 1.579 116.248 114.554 0.192 0.000 2.921 331 T HA 0.715 5.060 4.350 -0.009 0.000 0.297 331 T C -0.807 173.951 174.700 0.096 0.000 1.013 331 T CA -0.281 61.945 62.100 0.210 0.000 0.990 331 T CB 1.778 70.747 68.868 0.168 0.000 1.023 331 T HN 0.680 nan 8.240 nan 0.000 0.447 332 T N 3.242 117.824 114.554 0.048 0.000 2.881 332 T HA 0.667 5.012 4.350 -0.009 0.000 0.290 332 T C -0.681 173.860 174.700 -0.264 0.000 1.000 332 T CA -0.500 61.532 62.100 -0.112 0.000 0.978 332 T CB 0.822 69.621 68.868 -0.115 0.000 0.997 332 T HN 0.446 nan 8.240 nan 0.000 0.443 333 I N 2.755 123.148 120.570 -0.295 0.000 2.498 333 I HA 0.438 4.603 4.170 -0.009 0.000 0.290 333 I C -1.308 174.636 176.117 -0.289 0.000 1.032 333 I CA -0.994 60.173 61.300 -0.223 0.000 1.073 333 I CB 1.842 39.852 38.000 0.016 0.000 1.251 333 I HN 0.613 nan 8.210 nan 0.000 0.426 334 Y N 3.949 124.295 120.300 0.077 0.000 2.334 334 Y HA 0.424 4.968 4.550 -0.009 0.000 0.336 334 Y C 0.393 176.601 175.900 0.513 0.000 0.960 334 Y CA -0.511 57.772 58.100 0.306 0.000 1.164 334 Y CB 1.950 40.707 38.460 0.494 0.000 1.155 334 Y HN 0.452 nan 8.280 nan 0.000 0.478 335 S N 4.620 120.646 115.700 0.544 0.000 2.437 335 S HA 0.522 4.987 4.470 -0.009 0.000 0.305 335 S C -1.200 173.526 174.600 0.210 0.000 1.109 335 S CA -0.657 57.783 58.200 0.401 0.000 1.099 335 S CB 0.402 63.821 63.200 0.365 0.000 1.004 335 S HN 0.589 nan 8.310 nan 0.000 0.475 336 L N 7.080 128.389 121.223 0.143 0.000 2.275 336 L HA 0.590 4.924 4.340 -0.009 0.000 0.288 336 L C -0.856 175.801 176.870 -0.356 0.000 1.046 336 L CA 0.157 54.950 54.840 -0.078 0.000 0.805 336 L CB 0.669 42.692 42.059 -0.060 0.000 1.193 336 L HN 0.723 nan 8.230 nan 0.000 0.426 337 H N 2.908 122.002 119.070 0.041 0.000 2.637 337 H HA 0.484 5.035 4.556 -0.009 0.000 0.363 337 H C -0.892 174.429 175.328 -0.010 0.000 1.131 337 H CA -0.779 55.286 56.048 0.029 0.000 1.183 337 H CB 2.065 31.844 29.762 0.028 0.000 1.637 337 H HN 0.499 nan 8.280 nan 0.000 0.531 338 T N 2.708 117.334 114.554 0.121 0.000 2.809 338 T HA 0.149 4.494 4.350 -0.009 0.000 0.284 338 T C 0.262 174.989 174.700 0.045 0.000 0.992 338 T CA -0.776 61.354 62.100 0.050 0.000 0.957 338 T CB 1.633 70.511 68.868 0.018 0.000 0.942 338 T HN 0.357 nan 8.240 nan 0.000 0.439 339 K N 4.004 124.416 120.400 0.021 0.000 2.382 339 K HA 0.431 4.746 4.320 -0.009 0.000 0.275 339 K C -0.640 175.964 176.600 0.006 0.000 1.009 339 K CA -0.057 56.236 56.287 0.010 0.000 0.970 339 K CB 0.394 32.891 32.500 -0.006 0.000 0.934 339 K HN 0.503 nan 8.250 nan 0.000 0.479 340 L N 0.000 121.227 121.223 0.006 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 340 L CA 0.000 54.843 54.840 0.004 0.000 0.813 340 L CB 0.000 42.065 42.059 0.009 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502