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 2uxq_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKIQMKTPLV ELDGDEMTRV LWPLIKDKLL LPFIDLQTEY YDLGIEERDR DATA SEQUENCE TNDQITIDAA EAIKKYGVGV KNATITPNQD RVEEYGLKEQ WKSPNATVRA DATA SEQUENCE MLDGTVFRKP IMVKNIKPSV RSWQKPIVVG RHAYGDFYKN AEIFAEAGGK DATA SEQUENCE LEIVVTDKNG KETRQTIMEV DEPAIVQGIH NTVASIGHFA RACFEYSLDQ DATA SEQUENCE KIDCWFATKD TISKQYDQRF KIIFEEIFAQ EYKEKFAAAG IEYFYTLIDD DATA SEQUENCE VVARMMKTEG GMLWACKNYD GDVMSDMVAS AFGSLAMMSS VLVSPYGYFE DATA SEQUENCE YEAAHGTVQR HYYQHLKGER TSTNPVALIY AWTGALRKRG ELDGTPDLCA DATA SEQUENCE FCDSLEAITI ECIESGYMTG DLARICEPAA IKVLDSIEFI DELGKRLQQL DATA SEQUENCE NK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 2.677 123.053 120.400 -0.040 0.000 2.138 2 K HA 0.491 4.811 4.320 0.000 0.000 0.251 2 K C -0.199 176.366 176.600 -0.057 0.000 1.015 2 K CA -0.416 55.839 56.287 -0.055 0.000 0.917 2 K CB 0.893 33.339 32.500 -0.090 0.000 1.021 2 K HN 0.576 nan 8.250 nan 0.000 0.485 3 I N 2.914 123.434 120.570 -0.083 0.000 2.683 3 I HA -0.111 4.059 4.170 0.000 0.000 0.286 3 I C 0.551 176.620 176.117 -0.081 0.000 1.175 3 I CA 0.262 61.510 61.300 -0.087 0.000 1.429 3 I CB 0.315 38.230 38.000 -0.141 0.000 1.371 3 I HN 0.250 nan 8.210 nan 0.000 0.569 4 Q N 7.277 127.046 119.800 -0.051 0.000 2.243 4 Q HA 0.506 4.846 4.340 0.000 0.000 0.252 4 Q C -0.585 175.396 176.000 -0.032 0.000 0.909 4 Q CA -0.147 55.633 55.803 -0.039 0.000 0.922 4 Q CB 1.920 30.644 28.738 -0.024 0.000 1.215 4 Q HN 0.572 nan 8.270 nan 0.000 0.427 5 M N 1.699 121.282 119.600 -0.027 0.000 2.364 5 M HA 0.274 4.755 4.480 0.000 0.000 0.334 5 M C 1.123 177.425 176.300 0.003 0.000 1.107 5 M CA -0.362 54.930 55.300 -0.012 0.000 0.988 5 M CB 1.978 34.570 32.600 -0.014 0.000 1.673 5 M HN 0.520 nan 8.290 nan 0.000 0.441 6 K N 1.228 121.638 120.400 0.017 0.000 2.137 6 K HA 0.079 4.399 4.320 0.000 0.000 0.202 6 K C -0.230 176.399 176.600 0.048 0.000 1.052 6 K CA 0.978 57.284 56.287 0.031 0.000 0.961 6 K CB 0.526 33.048 32.500 0.036 0.000 0.741 6 K HN 0.684 nan 8.250 nan 0.000 0.452 7 T N 3.083 117.670 114.554 0.055 0.000 2.861 7 T HA 0.353 4.703 4.350 0.000 0.000 0.287 7 T C -2.827 171.888 174.700 0.024 0.000 1.003 7 T CA -1.641 60.507 62.100 0.081 0.000 0.977 7 T CB 2.030 70.982 68.868 0.141 0.000 0.996 7 T HN 0.045 nan 8.240 nan 0.000 0.448 8 P HA 0.253 nan 4.420 nan 0.000 0.272 8 P C -0.620 176.607 177.300 -0.122 0.000 1.223 8 P CA -0.696 62.325 63.100 -0.132 0.000 0.784 8 P CB 0.600 32.124 31.700 -0.293 0.000 0.923 9 L N 2.905 124.107 121.223 -0.036 0.000 2.395 9 L HA 0.154 4.495 4.340 0.000 0.000 0.269 9 L C -0.098 176.760 176.870 -0.019 0.000 1.133 9 L CA -0.280 54.562 54.840 0.004 0.000 0.812 9 L CB 0.904 42.995 42.059 0.054 0.000 1.125 9 L HN 0.107 nan 8.230 nan 0.000 0.452 10 V N 3.833 123.758 119.914 0.018 0.000 2.498 10 V HA 0.309 4.429 4.120 0.000 0.000 0.279 10 V C 0.098 176.241 176.094 0.083 0.000 1.048 10 V CA -0.625 61.720 62.300 0.075 0.000 0.967 10 V CB 1.164 33.044 31.823 0.095 0.000 0.988 10 V HN 0.757 nan 8.190 nan 0.000 0.473 11 E N 4.381 124.677 120.200 0.160 0.000 2.165 11 E HA 0.490 4.840 4.350 0.000 0.000 0.266 11 E C -1.820 174.841 176.600 0.101 0.000 0.889 11 E CA -0.825 55.678 56.400 0.171 0.000 0.756 11 E CB 1.490 31.415 29.700 0.375 0.000 1.131 11 E HN 0.482 nan 8.360 nan 0.000 0.411 12 L N 4.737 125.971 121.223 0.018 0.000 2.295 12 L HA 0.303 4.643 4.340 0.000 0.000 0.281 12 L C 0.067 176.753 176.870 -0.307 0.000 1.018 12 L CA -0.446 54.310 54.840 -0.138 0.000 0.841 12 L CB 1.011 42.987 42.059 -0.139 0.000 1.218 12 L HN 0.544 nan 8.230 nan 0.000 0.424 13 D N 1.127 121.284 120.400 -0.406 0.000 2.377 13 D HA 0.627 5.267 4.640 0.000 0.000 0.245 13 D C 0.292 176.318 176.300 -0.457 0.000 1.196 13 D CA 0.239 53.920 54.000 -0.532 0.000 0.962 13 D CB 1.827 42.487 40.800 -0.233 0.000 1.127 13 D HN 0.555 nan 8.370 nan 0.000 0.471 14 G N 0.144 108.664 108.800 -0.466 0.000 3.195 14 G HA2 0.362 4.323 3.960 0.000 0.000 0.217 14 G HA3 0.362 4.323 3.960 0.000 0.000 0.217 14 G C -1.093 173.658 174.900 -0.248 0.000 1.166 14 G CA -0.381 44.510 45.100 -0.348 0.000 0.812 14 G HN 0.462 nan 8.290 nan 0.000 0.617 15 D N -0.235 120.029 120.400 -0.226 0.000 2.423 15 D HA 0.432 5.072 4.640 0.000 0.000 0.235 15 D C 0.163 176.299 176.300 -0.273 0.000 1.011 15 D CA -0.188 53.677 54.000 -0.225 0.000 0.963 15 D CB 2.409 43.081 40.800 -0.212 0.000 1.349 15 D HN 0.597 nan 8.370 nan 0.000 0.508 16 E N -0.520 119.374 120.200 -0.511 0.000 3.374 16 E HA -0.350 4.001 4.350 0.000 0.000 0.375 16 E C 1.001 177.309 176.600 -0.487 0.000 1.535 16 E CA 1.150 56.931 56.400 -1.032 0.000 1.664 16 E CB -0.738 28.669 29.700 -0.488 0.000 1.707 16 E HN 0.366 nan 8.360 nan 0.000 0.469 17 M N 1.076 120.623 119.600 -0.088 0.000 2.229 17 M HA -0.086 4.394 4.480 0.000 0.000 0.264 17 M C 2.343 178.703 176.300 0.100 0.000 1.063 17 M CA 2.749 58.127 55.300 0.130 0.000 1.114 17 M CB -0.322 32.418 32.600 0.233 0.000 1.387 17 M HN 0.576 nan 8.290 nan 0.000 0.420 18 T N -2.255 112.349 114.554 0.083 0.000 2.867 18 T HA -0.135 4.216 4.350 0.000 0.000 0.268 18 T C 2.031 176.797 174.700 0.110 0.000 1.057 18 T CA 1.316 63.498 62.100 0.137 0.000 1.136 18 T CB -0.555 68.376 68.868 0.104 0.000 0.874 18 T HN 0.471 nan 8.240 nan 0.000 0.466 19 R N 0.690 121.186 120.500 -0.007 0.000 2.081 19 R HA -0.033 4.307 4.340 0.000 0.000 0.235 19 R C 2.338 178.725 176.300 0.146 0.000 1.131 19 R CA 1.212 57.319 56.100 0.011 0.000 0.960 19 R CB -0.616 29.647 30.300 -0.061 0.000 0.856 19 R HN 0.339 nan 8.270 nan 0.000 0.436 20 V N 1.401 121.382 119.914 0.112 0.000 2.287 20 V HA -0.273 3.847 4.120 0.000 0.000 0.248 20 V C 2.286 178.459 176.094 0.132 0.000 1.053 20 V CA 1.794 64.149 62.300 0.092 0.000 1.027 20 V CB -0.340 31.429 31.823 -0.091 0.000 0.646 20 V HN 0.360 nan 8.190 nan 0.000 0.447 21 L N -1.627 119.704 121.223 0.179 0.000 2.240 21 L HA -0.116 4.224 4.340 0.000 0.000 0.211 21 L C 2.344 179.394 176.870 0.300 0.000 1.106 21 L CA 1.102 56.072 54.840 0.217 0.000 0.793 21 L CB -0.497 41.704 42.059 0.236 0.000 0.927 21 L HN 0.520 nan 8.230 nan 0.000 0.446 22 W N 3.231 124.619 121.300 0.147 0.000 2.317 22 W HA -0.170 4.490 4.660 0.000 0.000 0.318 22 W C -0.571 176.025 176.519 0.127 0.000 1.227 22 W CA 1.896 59.364 57.345 0.204 0.000 1.269 22 W CB -1.126 28.483 29.460 0.249 0.000 1.155 22 W HN 0.110 nan 8.180 nan 0.000 0.484 23 P HA -0.171 nan 4.420 nan 0.000 0.221 23 P C 1.825 179.126 177.300 0.001 0.000 1.150 23 P CA 1.582 64.737 63.100 0.091 0.000 0.800 23 P CB -0.403 31.375 31.700 0.129 0.000 0.787 24 L N -1.015 120.237 121.223 0.049 0.000 2.093 24 L HA -0.112 4.229 4.340 0.000 0.000 0.208 24 L C 2.791 179.642 176.870 -0.032 0.000 1.085 24 L CA 1.189 56.043 54.840 0.024 0.000 0.755 24 L CB -0.954 41.150 42.059 0.075 0.000 0.904 24 L HN -0.141 nan 8.230 nan 0.000 0.435 25 I N 0.087 120.619 120.570 -0.062 0.000 2.179 25 I HA -0.300 3.870 4.170 0.000 0.000 0.242 25 I C 2.632 178.554 176.117 -0.325 0.000 1.088 25 I CA 1.486 62.685 61.300 -0.168 0.000 1.357 25 I CB -0.300 37.578 38.000 -0.203 0.000 1.051 25 I HN 0.215 nan 8.210 nan 0.000 0.409 26 K N 0.576 120.705 120.400 -0.452 0.000 2.009 26 K HA -0.207 4.113 4.320 0.000 0.000 0.210 26 K C 1.816 178.249 176.600 -0.278 0.000 1.049 26 K CA 1.855 57.843 56.287 -0.497 0.000 0.929 26 K CB -0.319 31.888 32.500 -0.490 0.000 0.714 26 K HN 0.252 nan 8.250 nan 0.000 0.440 27 D N 0.650 120.940 120.400 -0.185 0.000 2.104 27 D HA -0.146 4.494 4.640 0.000 0.000 0.194 27 D C 1.848 178.077 176.300 -0.119 0.000 0.994 27 D CA 1.313 55.234 54.000 -0.132 0.000 0.830 27 D CB 0.051 40.805 40.800 -0.077 0.000 0.959 27 D HN 0.069 nan 8.370 nan 0.000 0.452 28 K N -0.260 120.095 120.400 -0.075 0.000 2.242 28 K HA 0.174 4.494 4.320 0.000 0.000 0.200 28 K C 2.137 178.788 176.600 0.086 0.000 1.050 28 K CA 0.245 56.523 56.287 -0.015 0.000 0.981 28 K CB 0.360 32.863 32.500 0.004 0.000 0.795 28 K HN 0.237 nan 8.250 nan 0.000 0.477 29 L N -0.279 120.984 121.223 0.067 0.000 2.575 29 L HA 0.193 4.533 4.340 0.000 0.000 0.228 29 L C 1.882 178.965 176.870 0.356 0.000 1.075 29 L CA 0.204 55.173 54.840 0.216 0.000 0.867 29 L CB 0.070 42.160 42.059 0.052 0.000 1.097 29 L HN -0.045 nan 8.230 nan 0.000 0.485 30 L N -1.116 120.140 121.223 0.055 0.000 2.541 30 L HA 0.105 4.446 4.340 0.000 0.000 0.187 30 L C 2.167 178.939 176.870 -0.163 0.000 1.098 30 L CA 0.206 55.007 54.840 -0.065 0.000 0.846 30 L CB -0.253 41.610 42.059 -0.327 0.000 1.151 30 L HN 0.057 nan 8.230 nan 0.000 0.492 31 L N 0.745 121.826 121.223 -0.237 0.000 2.131 31 L HA -0.131 4.209 4.340 0.000 0.000 0.210 31 L C -0.472 176.189 176.870 -0.350 0.000 1.092 31 L CA 1.320 56.005 54.840 -0.259 0.000 0.759 31 L CB -1.420 40.504 42.059 -0.226 0.000 0.903 31 L HN 0.217 nan 8.230 nan 0.000 0.435 32 P HA -0.132 nan 4.420 nan 0.000 0.225 32 P C 0.773 177.496 177.300 -0.962 0.000 1.148 32 P CA 1.512 64.071 63.100 -0.901 0.000 0.779 32 P CB 0.047 30.922 31.700 -1.376 0.000 0.780 33 F N -2.775 117.061 119.950 -0.191 0.000 2.834 33 F HA 0.338 4.865 4.527 0.000 0.000 0.332 33 F C 0.883 176.463 175.800 -0.367 0.000 1.056 33 F CA -0.248 57.600 58.000 -0.252 0.000 1.178 33 F CB 0.629 39.450 39.000 -0.298 0.000 1.037 33 F HN -0.320 nan 8.300 nan 0.000 0.580 34 I N 0.107 120.536 120.570 -0.235 0.000 2.619 34 I HA 0.183 4.353 4.170 0.000 0.000 0.292 34 I C -0.806 175.203 176.117 -0.180 0.000 1.100 34 I CA -0.756 60.396 61.300 -0.248 0.000 1.043 34 I CB 1.970 39.766 38.000 -0.340 0.000 1.239 34 I HN -0.200 nan 8.210 nan 0.000 0.420 35 D N 5.918 126.238 120.400 -0.133 0.000 2.545 35 D HA 0.116 4.756 4.640 0.000 0.000 0.227 35 D C -0.399 175.849 176.300 -0.087 0.000 1.150 35 D CA -0.175 53.764 54.000 -0.102 0.000 1.046 35 D CB 0.344 41.099 40.800 -0.075 0.000 1.098 35 D HN 0.195 nan 8.370 nan 0.000 0.502 36 L N 2.759 123.922 121.223 -0.101 0.000 2.462 36 L HA 0.047 4.387 4.340 0.000 0.000 0.272 36 L C -0.034 176.816 176.870 -0.033 0.000 1.166 36 L CA 0.504 55.302 54.840 -0.069 0.000 0.880 36 L CB 0.578 42.576 42.059 -0.102 0.000 1.142 36 L HN 0.172 nan 8.230 nan 0.000 0.473 37 Q N 3.923 123.719 119.800 -0.008 0.000 2.331 37 Q HA 0.564 4.904 4.340 0.000 0.000 0.267 37 Q C -0.808 175.203 176.000 0.019 0.000 1.006 37 Q CA -0.623 55.176 55.803 -0.006 0.000 0.818 37 Q CB 2.022 30.747 28.738 -0.022 0.000 1.276 37 Q HN 0.609 nan 8.270 nan 0.000 0.450 38 T N 1.615 116.187 114.554 0.031 0.000 2.916 38 T HA 0.249 4.599 4.350 0.000 0.000 0.305 38 T C -1.183 173.533 174.700 0.027 0.000 1.119 38 T CA -0.721 61.421 62.100 0.070 0.000 1.008 38 T CB 1.467 70.459 68.868 0.208 0.000 1.129 38 T HN 0.368 nan 8.240 nan 0.000 0.480 39 E N 2.369 122.568 120.200 -0.001 0.000 2.081 39 E HA 0.177 4.528 4.350 0.000 0.000 0.276 39 E C -1.313 175.346 176.600 0.098 0.000 0.950 39 E CA -0.393 56.016 56.400 0.014 0.000 0.776 39 E CB 1.540 31.227 29.700 -0.021 0.000 1.094 39 E HN 0.581 nan 8.360 nan 0.000 0.402 40 Y N 3.443 123.661 120.300 -0.136 0.000 2.327 40 Y HA 0.216 4.766 4.550 0.000 0.000 0.336 40 Y C -1.293 174.376 175.900 -0.385 0.000 1.035 40 Y CA -0.465 57.580 58.100 -0.092 0.000 1.165 40 Y CB 0.513 38.963 38.460 -0.017 0.000 1.181 40 Y HN 0.344 nan 8.280 nan 0.000 0.494 41 Y N 4.453 124.451 120.300 -0.503 0.000 2.331 41 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 41 Y C -0.484 174.988 175.900 -0.714 0.000 0.960 41 Y CA -1.320 56.512 58.100 -0.447 0.000 1.130 41 Y CB 1.201 39.520 38.460 -0.235 0.000 1.164 41 Y HN 0.548 nan 8.280 nan 0.000 0.458 42 D N 4.493 124.637 120.400 -0.427 0.000 2.393 42 D HA 0.168 4.808 4.640 0.000 0.000 0.232 42 D C 0.124 176.315 176.300 -0.183 0.000 1.192 42 D CA 0.170 53.988 54.000 -0.303 0.000 0.882 42 D CB 0.666 41.444 40.800 -0.036 0.000 1.038 42 D HN 0.632 nan 8.370 nan 0.000 0.499 43 L N 3.035 124.129 121.223 -0.215 0.000 2.688 43 L HA 0.285 4.625 4.340 0.000 0.000 0.234 43 L C 1.445 178.200 176.870 -0.193 0.000 1.192 43 L CA -0.553 54.172 54.840 -0.192 0.000 0.984 43 L CB -0.264 41.678 42.059 -0.195 0.000 1.232 43 L HN 0.309 nan 8.230 nan 0.000 0.465 44 G N 0.251 108.949 108.800 -0.170 0.000 2.474 44 G HA2 0.013 3.973 3.960 0.000 0.000 0.233 44 G HA3 0.013 3.973 3.960 0.000 0.000 0.233 44 G C 0.954 175.748 174.900 -0.177 0.000 1.278 44 G CA -0.316 44.689 45.100 -0.158 0.000 0.861 44 G HN 0.136 nan 8.290 nan 0.000 0.567 45 I N 0.649 121.082 120.570 -0.228 0.000 2.248 45 I HA -0.161 4.010 4.170 0.000 0.000 0.248 45 I C 2.424 178.432 176.117 -0.181 0.000 1.107 45 I CA 1.698 62.847 61.300 -0.252 0.000 1.373 45 I CB -0.185 37.554 38.000 -0.435 0.000 1.055 45 I HN 0.767 nan 8.210 nan 0.000 0.418 46 E N -0.514 119.610 120.200 -0.127 0.000 2.107 46 E HA -0.238 4.112 4.350 0.000 0.000 0.191 46 E C 1.976 178.550 176.600 -0.043 0.000 0.982 46 E CA 1.065 57.457 56.400 -0.014 0.000 0.809 46 E CB -0.094 29.652 29.700 0.078 0.000 0.756 46 E HN 0.429 nan 8.360 nan 0.000 0.459 47 E N 1.172 121.329 120.200 -0.073 0.000 2.152 47 E HA -0.089 4.261 4.350 0.000 0.000 0.192 47 E C 1.837 178.331 176.600 -0.177 0.000 0.983 47 E CA 0.884 57.231 56.400 -0.088 0.000 0.818 47 E CB 0.134 29.796 29.700 -0.062 0.000 0.758 47 E HN 0.063 nan 8.360 nan 0.000 0.467 48 R N 0.065 120.412 120.500 -0.255 0.000 2.075 48 R HA -0.111 4.229 4.340 0.000 0.000 0.232 48 R C 1.961 177.846 176.300 -0.692 0.000 1.126 48 R CA 1.538 57.368 56.100 -0.450 0.000 0.963 48 R CB -0.358 29.671 30.300 -0.452 0.000 0.858 48 R HN 0.216 nan 8.270 nan 0.000 0.435 49 D N 0.263 120.384 120.400 -0.466 0.000 2.104 49 D HA -0.184 4.456 4.640 0.000 0.000 0.194 49 D C 2.001 178.236 176.300 -0.107 0.000 0.994 49 D CA 1.242 55.131 54.000 -0.184 0.000 0.830 49 D CB 0.070 40.972 40.800 0.171 0.000 0.959 49 D HN 0.021 nan 8.370 nan 0.000 0.452 50 R N -0.662 119.783 120.500 -0.092 0.000 2.081 50 R HA -0.098 4.242 4.340 0.000 0.000 0.235 50 R C 1.647 177.902 176.300 -0.076 0.000 1.131 50 R CA 1.808 57.884 56.100 -0.041 0.000 0.960 50 R CB -0.401 29.885 30.300 -0.023 0.000 0.856 50 R HN 0.342 nan 8.270 nan 0.000 0.436 51 T N -1.609 112.853 114.554 -0.154 0.000 3.144 51 T HA 0.103 4.453 4.350 0.000 0.000 0.249 51 T C 0.218 174.791 174.700 -0.211 0.000 1.089 51 T CA -0.119 61.894 62.100 -0.146 0.000 0.989 51 T CB -0.105 68.683 68.868 -0.133 0.000 0.992 51 T HN 0.272 nan 8.240 nan 0.000 0.540 52 N N 2.060 120.564 118.700 -0.326 0.000 2.740 52 N HA -0.198 4.542 4.740 0.000 0.000 0.248 52 N C 0.079 175.209 175.510 -0.634 0.000 1.062 52 N CA 1.254 54.042 53.050 -0.436 0.000 0.704 52 N CB -1.577 36.904 38.487 -0.010 0.000 0.968 52 N HN 0.674 nan 8.380 nan 0.000 0.547 53 D N -1.529 118.354 120.400 -0.863 0.000 3.079 53 D HA -0.232 4.408 4.640 0.000 0.000 0.214 53 D C 1.143 177.283 176.300 -0.268 0.000 1.145 53 D CA 1.811 55.479 54.000 -0.554 0.000 0.958 53 D CB -0.653 39.898 40.800 -0.414 0.000 1.117 53 D HN 0.590 nan 8.370 nan 0.000 0.416 54 Q N 0.075 119.748 119.800 -0.212 0.000 2.170 54 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 54 Q C 2.035 177.972 176.000 -0.104 0.000 0.976 54 Q CA 1.554 57.285 55.803 -0.120 0.000 0.858 54 Q CB -0.376 28.314 28.738 -0.080 0.000 0.907 54 Q HN 0.613 nan 8.270 nan 0.000 0.433 55 I N -0.069 120.432 120.570 -0.115 0.000 2.335 55 I HA -0.265 3.905 4.170 0.000 0.000 0.251 55 I C 1.648 177.706 176.117 -0.097 0.000 1.129 55 I CA 1.716 62.982 61.300 -0.056 0.000 1.402 55 I CB -0.532 37.434 38.000 -0.058 0.000 1.069 55 I HN 0.217 nan 8.210 nan 0.000 0.424 56 T N 0.650 115.118 114.554 -0.143 0.000 2.737 56 T HA -0.084 4.266 4.350 0.000 0.000 0.265 56 T C 1.976 176.580 174.700 -0.160 0.000 1.038 56 T CA 1.906 63.913 62.100 -0.155 0.000 1.144 56 T CB -0.319 68.463 68.868 -0.143 0.000 0.866 56 T HN 0.304 nan 8.240 nan 0.000 0.434 57 I N 1.663 122.154 120.570 -0.132 0.000 2.118 57 I HA -0.235 3.936 4.170 0.000 0.000 0.241 57 I C 2.343 178.365 176.117 -0.159 0.000 1.070 57 I CA 1.399 62.625 61.300 -0.122 0.000 1.327 57 I CB -0.458 37.491 38.000 -0.085 0.000 1.034 57 I HN 0.143 nan 8.210 nan 0.000 0.405 58 D N 0.997 121.307 120.400 -0.150 0.000 2.149 58 D HA -0.169 4.472 4.640 0.000 0.000 0.198 58 D C 2.233 178.242 176.300 -0.485 0.000 0.990 58 D CA 1.630 55.527 54.000 -0.171 0.000 0.839 58 D CB -0.285 40.521 40.800 0.011 0.000 0.948 58 D HN 0.407 nan 8.370 nan 0.000 0.460 59 A N 1.074 123.499 122.820 -0.658 0.000 1.898 59 A HA -0.016 4.305 4.320 0.000 0.000 0.216 59 A C 2.341 179.607 177.584 -0.530 0.000 1.181 59 A CA 2.179 53.620 52.037 -0.993 0.000 0.620 59 A CB -0.763 17.873 19.000 -0.606 0.000 0.819 59 A HN 0.233 nan 8.150 nan 0.000 0.442 60 A N -0.383 122.239 122.820 -0.330 0.000 1.908 60 A HA -0.174 4.146 4.320 0.000 0.000 0.218 60 A C 1.952 179.387 177.584 -0.248 0.000 1.181 60 A CA 1.781 53.678 52.037 -0.233 0.000 0.627 60 A CB -0.456 18.444 19.000 -0.167 0.000 0.818 60 A HN 0.460 nan 8.150 nan 0.000 0.445 61 E N -0.068 119.986 120.200 -0.243 0.000 2.077 61 E HA -0.146 4.204 4.350 0.000 0.000 0.193 61 E C 2.376 178.843 176.600 -0.222 0.000 0.989 61 E CA 1.230 57.501 56.400 -0.216 0.000 0.800 61 E CB -0.667 28.938 29.700 -0.158 0.000 0.746 61 E HN 0.575 nan 8.360 nan 0.000 0.452 62 A N 1.352 124.041 122.820 -0.218 0.000 1.908 62 A HA -0.187 4.133 4.320 0.000 0.000 0.218 62 A C 2.350 179.924 177.584 -0.017 0.000 1.181 62 A CA 1.340 53.340 52.037 -0.062 0.000 0.627 62 A CB -0.742 18.222 19.000 -0.059 0.000 0.818 62 A HN 0.199 nan 8.150 nan 0.000 0.445 63 I N -0.462 120.025 120.570 -0.138 0.000 2.208 63 I HA -0.312 3.858 4.170 0.000 0.000 0.245 63 I C 2.432 178.324 176.117 -0.375 0.000 1.097 63 I CA 1.789 63.011 61.300 -0.131 0.000 1.363 63 I CB -0.340 37.584 38.000 -0.126 0.000 1.051 63 I HN 0.325 nan 8.210 nan 0.000 0.413 64 K N 0.772 120.790 120.400 -0.637 0.000 2.103 64 K HA -0.247 4.073 4.320 0.000 0.000 0.207 64 K C 2.162 178.386 176.600 -0.627 0.000 1.048 64 K CA 1.443 57.003 56.287 -1.212 0.000 0.930 64 K CB -0.206 31.839 32.500 -0.758 0.000 0.716 64 K HN 0.259 nan 8.250 nan 0.000 0.444 65 K N 0.222 120.399 120.400 -0.373 0.000 2.025 65 K HA -0.150 4.171 4.320 0.000 0.000 0.207 65 K C 1.674 178.052 176.600 -0.369 0.000 1.049 65 K CA 1.483 57.547 56.287 -0.370 0.000 0.933 65 K CB -0.001 32.210 32.500 -0.482 0.000 0.714 65 K HN 0.155 nan 8.250 nan 0.000 0.438 66 Y N -1.710 118.564 120.300 -0.043 0.000 2.441 66 Y HA 0.177 4.727 4.550 0.001 0.000 0.288 66 Y C 1.765 177.717 175.900 0.086 0.000 1.118 66 Y CA 0.623 58.743 58.100 0.033 0.000 1.215 66 Y CB 1.090 39.577 38.460 0.045 0.000 1.118 66 Y HN 0.401 nan 8.280 nan 0.000 0.547 67 G N -0.555 108.375 108.800 0.217 0.000 2.352 67 G HA2 -0.201 3.759 3.960 0.000 0.000 0.204 67 G HA3 -0.201 3.759 3.960 0.000 0.000 0.204 67 G C -0.483 174.638 174.900 0.368 0.000 1.004 67 G CA -0.072 45.221 45.100 0.322 0.000 0.648 67 G HN 0.067 nan 8.290 nan 0.000 0.491 68 V N 0.986 121.079 119.914 0.299 0.000 2.623 68 V HA 0.809 4.929 4.120 0.000 0.000 0.304 68 V C 0.476 176.694 176.094 0.208 0.000 1.054 68 V CA -0.081 62.408 62.300 0.315 0.000 0.882 68 V CB 1.499 33.498 31.823 0.294 0.000 1.002 68 V HN 1.029 nan 8.190 nan 0.000 0.424 69 G N 1.772 110.694 108.800 0.205 0.000 2.473 69 G HA2 0.684 4.644 3.960 0.000 0.000 0.321 69 G HA3 0.684 4.644 3.960 0.000 0.000 0.321 69 G C -1.599 173.373 174.900 0.121 0.000 1.200 69 G CA -0.822 44.345 45.100 0.112 0.000 0.963 69 G HN 0.705 nan 8.290 nan 0.000 0.483 70 V N 0.643 120.553 119.914 -0.006 0.000 2.540 70 V HA 0.791 4.911 4.120 0.000 0.000 0.302 70 V C -0.705 175.381 176.094 -0.013 0.000 1.035 70 V CA -0.952 61.299 62.300 -0.082 0.000 0.873 70 V CB 1.634 33.153 31.823 -0.508 0.000 0.992 70 V HN 0.777 nan 8.190 nan 0.000 0.428 71 K N 5.394 125.813 120.400 0.032 0.000 2.426 71 K HA 0.458 4.778 4.320 0.000 0.000 0.254 71 K C -0.369 176.138 176.600 -0.156 0.000 0.936 71 K CA -0.535 55.710 56.287 -0.070 0.000 0.801 71 K CB 1.474 33.921 32.500 -0.088 0.000 1.139 71 K HN 0.874 nan 8.250 nan 0.000 0.424 72 N N 1.817 120.172 118.700 -0.575 0.000 2.467 72 N HA 0.241 4.981 4.740 0.000 0.000 0.262 72 N C -0.583 174.684 175.510 -0.405 0.000 1.234 72 N CA -0.440 52.127 53.050 -0.805 0.000 0.952 72 N CB 0.869 38.432 38.487 -1.540 0.000 1.158 72 N HN 0.666 nan 8.380 nan 0.000 0.463 73 A N 1.163 123.801 122.820 -0.303 0.000 2.498 73 A HA 0.235 4.556 4.320 0.000 0.000 0.239 73 A C 0.110 177.570 177.584 -0.206 0.000 1.068 73 A CA 0.054 51.953 52.037 -0.230 0.000 0.766 73 A CB -0.074 18.804 19.000 -0.204 0.000 1.003 73 A HN 0.693 nan 8.150 nan 0.000 0.497 74 T N -0.072 114.384 114.554 -0.163 0.000 2.916 74 T HA 0.671 5.021 4.350 0.000 0.000 0.292 74 T C -0.222 174.416 174.700 -0.103 0.000 1.055 74 T CA -0.621 61.390 62.100 -0.150 0.000 1.009 74 T CB 0.889 69.665 68.868 -0.152 0.000 1.118 74 T HN 0.398 nan 8.240 nan 0.000 0.497 75 I N 1.795 122.300 120.570 -0.107 0.000 2.441 75 I HA 0.240 4.410 4.170 0.000 0.000 0.287 75 I C 0.395 176.487 176.117 -0.042 0.000 1.049 75 I CA -0.252 61.006 61.300 -0.070 0.000 1.381 75 I CB 1.131 39.071 38.000 -0.099 0.000 1.409 75 I HN 0.681 nan 8.210 nan 0.000 0.523 76 T N 7.929 122.474 114.554 -0.014 0.000 2.832 76 T HA 0.274 4.624 4.350 0.000 0.000 0.313 76 T C -2.248 172.463 174.700 0.019 0.000 1.035 76 T CA -1.119 60.987 62.100 0.009 0.000 0.950 76 T CB 0.356 69.229 68.868 0.009 0.000 0.984 76 T HN 0.390 nan 8.240 nan 0.000 0.486 77 P HA 0.191 nan 4.420 nan 0.000 0.282 77 P C -0.328 176.980 177.300 0.013 0.000 1.274 77 P CA -0.565 62.556 63.100 0.035 0.000 0.770 77 P CB 0.678 32.416 31.700 0.062 0.000 0.867 78 N N 3.004 121.713 118.700 0.017 0.000 2.418 78 N HA 0.016 4.756 4.740 0.000 0.000 0.283 78 N C 1.092 176.606 175.510 0.007 0.000 1.267 78 N CA -0.269 52.783 53.050 0.003 0.000 0.975 78 N CB -0.091 38.400 38.487 0.007 0.000 1.167 78 N HN 0.182 nan 8.380 nan 0.000 0.581 79 Q N -0.762 119.037 119.800 -0.002 0.000 2.124 79 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 79 Q C 0.653 176.668 176.000 0.025 0.000 0.977 79 Q CA 1.613 57.416 55.803 0.000 0.000 0.850 79 Q CB -0.445 28.288 28.738 -0.010 0.000 0.901 79 Q HN 0.595 nan 8.270 nan 0.000 0.429 80 D N -0.493 119.925 120.400 0.031 0.000 2.133 80 D HA -0.181 4.459 4.640 0.000 0.000 0.195 80 D C 1.742 178.096 176.300 0.089 0.000 0.997 80 D CA 1.013 55.042 54.000 0.048 0.000 0.840 80 D CB -0.024 40.800 40.800 0.039 0.000 0.947 80 D HN 0.191 nan 8.370 nan 0.000 0.452 81 R N 0.452 121.015 120.500 0.105 0.000 2.090 81 R HA 0.001 4.341 4.340 0.000 0.000 0.228 81 R C 2.474 178.898 176.300 0.207 0.000 1.110 81 R CA 0.205 56.418 56.100 0.188 0.000 0.973 81 R CB -0.963 29.423 30.300 0.144 0.000 0.869 81 R HN 0.179 nan 8.270 nan 0.000 0.440 82 V N 1.649 121.631 119.914 0.113 0.000 2.332 82 V HA -0.250 3.870 4.120 0.000 0.000 0.248 82 V C 2.153 178.310 176.094 0.106 0.000 1.055 82 V CA 1.898 64.251 62.300 0.089 0.000 1.038 82 V CB -0.408 31.421 31.823 0.011 0.000 0.651 82 V HN 0.368 nan 8.190 nan 0.000 0.450 83 E N -0.341 119.910 120.200 0.085 0.000 2.046 83 E HA -0.229 4.121 4.350 0.000 0.000 0.190 83 E C 2.317 178.963 176.600 0.078 0.000 0.982 83 E CA 1.147 57.587 56.400 0.067 0.000 0.800 83 E CB -0.158 29.570 29.700 0.047 0.000 0.756 83 E HN 0.675 nan 8.360 nan 0.000 0.449 84 E N 0.077 120.339 120.200 0.104 0.000 2.085 84 E HA -0.207 4.143 4.350 0.000 0.000 0.194 84 E C 1.103 177.667 176.600 -0.060 0.000 0.994 84 E CA 1.199 57.628 56.400 0.049 0.000 0.801 84 E CB 0.049 29.820 29.700 0.118 0.000 0.743 84 E HN 0.323 nan 8.360 nan 0.000 0.453 85 Y N -0.974 119.383 120.300 0.095 0.000 2.458 85 Y HA 0.277 4.827 4.550 0.000 0.000 0.256 85 Y C 1.004 176.956 175.900 0.086 0.000 1.159 85 Y CA 0.347 58.505 58.100 0.098 0.000 1.261 85 Y CB 1.361 39.886 38.460 0.109 0.000 1.119 85 Y HN 0.175 nan 8.280 nan 0.000 0.524 86 G N 1.692 110.600 108.800 0.180 0.000 2.333 86 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 86 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 86 G C -0.124 174.866 174.900 0.150 0.000 1.059 86 G CA -0.008 45.170 45.100 0.129 0.000 1.050 86 G HN 0.273 nan 8.290 nan 0.000 0.508 87 L N -1.093 120.225 121.223 0.159 0.000 2.453 87 L HA 0.327 4.667 4.340 0.000 0.000 0.261 87 L C 1.962 178.875 176.870 0.072 0.000 1.179 87 L CA -0.565 54.378 54.840 0.172 0.000 0.813 87 L CB 0.539 42.699 42.059 0.169 0.000 1.110 87 L HN 0.175 nan 8.230 nan 0.000 0.466 88 K N 0.617 121.074 120.400 0.096 0.000 2.057 88 K HA -0.088 4.233 4.320 0.000 0.000 0.206 88 K C 0.075 176.510 176.600 -0.275 0.000 1.050 88 K CA 1.214 57.486 56.287 -0.026 0.000 0.935 88 K CB 0.115 32.690 32.500 0.124 0.000 0.715 88 K HN 0.714 nan 8.250 nan 0.000 0.439 89 E N -0.789 119.038 120.200 -0.622 0.000 2.447 89 E HA 0.131 4.482 4.350 0.000 0.000 0.279 89 E C -1.329 174.796 176.600 -0.791 0.000 1.053 89 E CA -0.857 55.115 56.400 -0.713 0.000 0.840 89 E CB 0.599 29.813 29.700 -0.810 0.000 1.409 89 E HN -0.136 nan 8.360 nan 0.000 0.461 90 Q N 1.093 120.602 119.800 -0.485 0.000 2.641 90 Q HA 0.116 4.457 4.340 0.000 0.000 0.225 90 Q C -1.073 174.767 176.000 -0.267 0.000 1.309 90 Q CA -0.084 55.545 55.803 -0.290 0.000 0.935 90 Q CB -0.348 28.296 28.738 -0.156 0.000 1.557 90 Q HN 0.270 nan 8.270 nan 0.000 0.563 91 W N 2.419 123.700 121.300 -0.032 0.000 2.293 91 W HA -0.039 4.621 4.660 0.000 0.000 0.342 91 W C 0.990 177.480 176.519 -0.047 0.000 1.274 91 W CA -0.224 57.097 57.345 -0.040 0.000 1.290 91 W CB 0.281 29.712 29.460 -0.048 0.000 1.176 91 W HN 0.325 nan 8.180 nan 0.000 0.570 92 K N 2.698 123.222 120.400 0.207 0.000 2.436 92 K HA 0.025 4.345 4.320 0.000 0.000 0.275 92 K C 0.666 177.306 176.600 0.068 0.000 0.999 92 K CA -0.334 56.004 56.287 0.086 0.000 0.980 92 K CB 0.616 33.150 32.500 0.057 0.000 0.919 92 K HN 0.419 nan 8.250 nan 0.000 0.484 93 S N 4.588 120.305 115.700 0.027 0.000 2.784 93 S HA 0.005 4.476 4.470 0.000 0.000 0.322 93 S C -1.653 172.940 174.600 -0.012 0.000 1.234 93 S CA -1.035 57.170 58.200 0.008 0.000 1.064 93 S CB 0.385 63.591 63.200 0.010 0.000 0.787 93 S HN 0.543 nan 8.310 nan 0.000 0.506 94 P HA -0.037 nan 4.420 nan 0.000 0.221 94 P C 1.022 178.279 177.300 -0.072 0.000 1.150 94 P CA 0.779 63.840 63.100 -0.064 0.000 0.800 94 P CB 0.004 31.647 31.700 -0.094 0.000 0.787 95 N N 0.548 119.207 118.700 -0.067 0.000 2.084 95 N HA -0.138 4.602 4.740 0.000 0.000 0.190 95 N C 1.827 177.291 175.510 -0.077 0.000 1.030 95 N CA 1.726 54.730 53.050 -0.075 0.000 0.849 95 N CB -0.960 37.483 38.487 -0.073 0.000 1.012 95 N HN 0.097 nan 8.380 nan 0.000 0.423 96 A N 0.716 123.504 122.820 -0.054 0.000 1.933 96 A HA -0.114 4.206 4.320 0.000 0.000 0.218 96 A C 2.422 179.978 177.584 -0.047 0.000 1.175 96 A CA 1.922 53.930 52.037 -0.048 0.000 0.628 96 A CB -0.997 18.014 19.000 0.019 0.000 0.814 96 A HN 0.302 nan 8.150 nan 0.000 0.444 97 T N -0.419 114.111 114.554 -0.040 0.000 2.737 97 T HA -0.103 4.247 4.350 0.000 0.000 0.265 97 T C 1.902 176.576 174.700 -0.044 0.000 1.038 97 T CA 1.572 63.650 62.100 -0.038 0.000 1.144 97 T CB -0.428 68.415 68.868 -0.042 0.000 0.866 97 T HN 0.151 nan 8.240 nan 0.000 0.434 98 V N 1.539 121.416 119.914 -0.060 0.000 2.343 98 V HA -0.174 3.946 4.120 0.000 0.000 0.247 98 V C 2.636 178.710 176.094 -0.034 0.000 1.051 98 V CA 1.619 63.883 62.300 -0.061 0.000 1.036 98 V CB -0.569 31.208 31.823 -0.077 0.000 0.654 98 V HN 0.379 nan 8.190 nan 0.000 0.451 99 R N -0.075 120.399 120.500 -0.044 0.000 2.096 99 R HA -0.116 4.224 4.340 0.000 0.000 0.235 99 R C 2.366 178.696 176.300 0.051 0.000 1.127 99 R CA 1.438 57.519 56.100 -0.031 0.000 0.968 99 R CB -0.489 29.747 30.300 -0.107 0.000 0.861 99 R HN 0.554 nan 8.270 nan 0.000 0.440 100 A N 0.634 123.479 122.820 0.041 0.000 1.929 100 A HA -0.086 4.234 4.320 0.000 0.000 0.216 100 A C 2.078 179.770 177.584 0.180 0.000 1.176 100 A CA 0.988 53.103 52.037 0.130 0.000 0.628 100 A CB -0.222 18.794 19.000 0.026 0.000 0.816 100 A HN 0.163 nan 8.150 nan 0.000 0.444 101 M N -0.836 118.805 119.600 0.069 0.000 2.288 101 M HA 0.069 4.549 4.480 0.000 0.000 0.266 101 M C 1.680 177.989 176.300 0.015 0.000 1.072 101 M CA 1.070 56.383 55.300 0.022 0.000 1.132 101 M CB -0.149 32.431 32.600 -0.034 0.000 1.386 101 M HN 0.328 nan 8.290 nan 0.000 0.432 102 L N -1.550 119.707 121.223 0.057 0.000 2.470 102 L HA 0.140 4.480 4.340 0.000 0.000 0.219 102 L C 0.394 177.366 176.870 0.170 0.000 1.071 102 L CA -0.251 54.656 54.840 0.112 0.000 0.850 102 L CB -0.167 41.956 42.059 0.107 0.000 1.040 102 L HN 0.233 nan 8.230 nan 0.000 0.475 103 D N -0.430 120.057 120.400 0.146 0.000 10.448 103 D HA -0.030 4.610 4.640 0.000 0.000 0.360 103 D C -0.003 176.330 176.300 0.056 0.000 3.024 103 D CA 1.474 55.547 54.000 0.121 0.000 2.424 103 D CB -0.280 40.560 40.800 0.066 0.000 1.149 103 D HN 0.452 nan 8.370 nan 0.000 1.024 104 G N -1.353 107.474 108.800 0.045 0.000 2.298 104 G HA2 0.412 4.372 3.960 0.000 0.000 0.309 104 G HA3 0.412 4.372 3.960 0.000 0.000 0.309 104 G C -1.110 173.806 174.900 0.027 0.000 1.279 104 G CA 0.278 45.378 45.100 0.001 0.000 1.042 104 G HN 0.855 nan 8.290 nan 0.000 0.480 105 T N 0.070 114.589 114.554 -0.059 0.000 2.848 105 T HA 0.587 4.937 4.350 0.000 0.000 0.285 105 T C -0.288 174.184 174.700 -0.379 0.000 0.995 105 T CA -0.369 61.598 62.100 -0.222 0.000 0.970 105 T CB 1.919 70.623 68.868 -0.273 0.000 0.976 105 T HN 0.964 nan 8.240 nan 0.000 0.441 106 V N 4.212 123.888 119.914 -0.396 0.000 2.348 106 V HA 0.412 4.533 4.120 0.000 0.000 0.270 106 V C -0.687 175.163 176.094 -0.407 0.000 1.037 106 V CA -0.666 61.457 62.300 -0.294 0.000 0.872 106 V CB -0.161 31.542 31.823 -0.200 0.000 1.002 106 V HN 0.752 nan 8.190 nan 0.000 0.464 107 F N 5.025 124.935 119.950 -0.067 0.000 2.405 107 F HA 0.572 5.099 4.527 0.000 0.000 0.355 107 F C 0.871 176.634 175.800 -0.061 0.000 1.121 107 F CA -0.488 57.439 58.000 -0.122 0.000 1.112 107 F CB 0.923 39.810 39.000 -0.189 0.000 1.126 107 F HN 0.280 nan 8.300 nan 0.000 0.481 108 R N 3.359 123.904 120.500 0.075 0.000 2.393 108 R HA 0.467 4.807 4.340 0.000 0.000 0.315 108 R C -0.842 175.489 176.300 0.050 0.000 0.952 108 R CA -0.883 55.250 56.100 0.054 0.000 0.842 108 R CB 2.331 32.633 30.300 0.003 0.000 1.163 108 R HN 0.609 nan 8.270 nan 0.000 0.450 109 K N 3.984 124.417 120.400 0.054 0.000 2.482 109 K HA 0.410 4.731 4.320 0.000 0.000 0.251 109 K C -2.616 173.946 176.600 -0.063 0.000 0.936 109 K CA -1.939 54.352 56.287 0.006 0.000 0.791 109 K CB 2.463 35.007 32.500 0.074 0.000 1.213 109 K HN 0.200 nan 8.250 nan 0.000 0.428 110 P HA 0.085 nan 4.420 nan 0.000 0.271 110 P C -0.502 176.669 177.300 -0.215 0.000 1.218 110 P CA 0.036 62.974 63.100 -0.269 0.000 0.780 110 P CB 0.606 31.872 31.700 -0.724 0.000 0.901 111 I N 3.428 123.892 120.570 -0.177 0.000 2.282 111 I HA 0.247 4.417 4.170 0.000 0.000 0.290 111 I C 0.765 176.812 176.117 -0.115 0.000 1.090 111 I CA -0.193 60.986 61.300 -0.202 0.000 1.231 111 I CB -0.045 37.712 38.000 -0.404 0.000 1.434 111 I HN 0.134 nan 8.210 nan 0.000 0.487 112 M N 6.683 126.237 119.600 -0.077 0.000 2.318 112 M HA 0.509 4.989 4.480 0.000 0.000 0.347 112 M C -0.387 175.934 176.300 0.036 0.000 1.175 112 M CA -0.799 54.497 55.300 -0.007 0.000 1.075 112 M CB 1.976 34.569 32.600 -0.013 0.000 1.614 112 M HN 0.372 nan 8.290 nan 0.000 0.456 113 V N 0.456 120.410 119.914 0.067 0.000 2.735 113 V HA 0.483 4.604 4.120 0.000 0.000 0.310 113 V C 0.458 176.600 176.094 0.079 0.000 1.061 113 V CA -0.963 61.380 62.300 0.071 0.000 0.913 113 V CB 1.661 33.527 31.823 0.072 0.000 1.005 113 V HN 0.955 nan 8.190 nan 0.000 0.428 114 K N 2.388 122.830 120.400 0.071 0.000 2.280 114 K HA -0.146 4.174 4.320 0.000 0.000 0.202 114 K C 1.000 177.637 176.600 0.061 0.000 1.047 114 K CA 2.275 58.602 56.287 0.066 0.000 0.942 114 K CB -0.455 32.079 32.500 0.056 0.000 0.739 114 K HN 0.923 nan 8.250 nan 0.000 0.457 115 N N 0.518 119.253 118.700 0.058 0.000 2.276 115 N HA 0.171 4.911 4.740 0.000 0.000 0.212 115 N C -0.522 175.015 175.510 0.045 0.000 1.127 115 N CA -0.451 52.627 53.050 0.047 0.000 0.834 115 N CB 0.220 38.731 38.487 0.040 0.000 1.014 115 N HN 0.109 nan 8.380 nan 0.000 0.491 116 I N 0.903 121.510 120.570 0.061 0.000 2.447 116 I HA 0.234 4.404 4.170 0.000 0.000 0.287 116 I C -0.569 175.594 176.117 0.076 0.000 1.023 116 I CA -0.923 60.413 61.300 0.060 0.000 1.083 116 I CB 1.999 40.039 38.000 0.067 0.000 1.245 116 I HN -0.013 nan 8.210 nan 0.000 0.434 117 K N 6.598 127.027 120.400 0.049 0.000 2.249 117 K HA 0.400 4.720 4.320 0.000 0.000 0.280 117 K C -2.379 174.234 176.600 0.022 0.000 1.033 117 K CA -1.535 54.776 56.287 0.039 0.000 0.946 117 K CB 0.485 32.989 32.500 0.008 0.000 1.005 117 K HN 0.211 nan 8.250 nan 0.000 0.469 118 P HA 0.016 nan 4.420 nan 0.000 0.268 118 P C 0.175 177.358 177.300 -0.195 0.000 1.208 118 P CA 0.024 63.061 63.100 -0.104 0.000 0.777 118 P CB 0.725 32.301 31.700 -0.206 0.000 0.875 119 S N 0.128 115.681 115.700 -0.245 0.000 2.387 119 S HA -0.068 4.402 4.470 0.000 0.000 0.230 119 S C 0.857 175.222 174.600 -0.392 0.000 1.035 119 S CA 0.894 58.933 58.200 -0.268 0.000 1.014 119 S CB -0.289 62.761 63.200 -0.250 0.000 0.836 119 S HN 0.304 nan 8.310 nan 0.000 0.466 120 V N 2.859 122.360 119.914 -0.688 0.000 2.368 120 V HA 0.220 4.340 4.120 0.000 0.000 0.266 120 V C 1.156 176.910 176.094 -0.567 0.000 1.045 120 V CA -0.283 61.508 62.300 -0.849 0.000 0.899 120 V CB 1.046 31.814 31.823 -1.758 0.000 1.006 120 V HN 0.287 nan 8.190 nan 0.000 0.470 121 R N 2.489 122.792 120.500 -0.328 0.000 2.105 121 R HA -0.144 4.196 4.340 0.000 0.000 0.239 121 R C 2.320 178.562 176.300 -0.096 0.000 1.135 121 R CA 1.626 57.625 56.100 -0.169 0.000 0.967 121 R CB -0.226 30.004 30.300 -0.116 0.000 0.861 121 R HN 0.846 nan 8.270 nan 0.000 0.442 122 S N -0.475 115.171 115.700 -0.090 0.000 2.447 122 S HA -0.080 4.391 4.470 0.000 0.000 0.233 122 S C 0.255 174.972 174.600 0.194 0.000 1.006 122 S CA 0.106 58.335 58.200 0.047 0.000 0.957 122 S CB -0.116 63.131 63.200 0.078 0.000 0.773 122 S HN 0.211 nan 8.310 nan 0.000 0.507 123 W N 2.740 123.995 121.300 -0.075 0.000 2.469 123 W HA 0.431 5.092 4.660 0.001 0.000 0.321 123 W C 1.068 177.588 176.519 0.002 0.000 1.415 123 W CA -1.023 56.280 57.345 -0.070 0.000 1.308 123 W CB -0.052 29.255 29.460 -0.255 0.000 1.368 123 W HN 0.384 nan 8.180 nan 0.000 0.546 124 Q N 1.715 121.661 119.800 0.244 0.000 2.211 124 Q HA 0.154 4.494 4.340 0.000 0.000 0.242 124 Q C 0.076 176.178 176.000 0.170 0.000 0.825 124 Q CA 0.437 56.347 55.803 0.178 0.000 0.951 124 Q CB 1.168 29.975 28.738 0.115 0.000 1.130 124 Q HN 0.451 nan 8.270 nan 0.000 0.496 125 K N 1.083 121.583 120.400 0.166 0.000 2.482 125 K HA 0.457 4.777 4.320 0.000 0.000 0.257 125 K C -2.710 173.954 176.600 0.107 0.000 0.969 125 K CA -1.965 54.381 56.287 0.098 0.000 0.842 125 K CB 2.242 34.758 32.500 0.027 0.000 1.359 125 K HN -0.190 nan 8.250 nan 0.000 0.441 126 P HA 0.119 nan 4.420 nan 0.000 0.269 126 P C -0.716 176.494 177.300 -0.150 0.000 1.215 126 P CA 0.137 63.097 63.100 -0.234 0.000 0.780 126 P CB 0.569 32.130 31.700 -0.232 0.000 0.898 127 I N 1.694 122.154 120.570 -0.183 0.000 2.389 127 I HA 0.241 4.411 4.170 0.000 0.000 0.288 127 I C -0.052 176.028 176.117 -0.062 0.000 0.999 127 I CA -1.091 60.124 61.300 -0.141 0.000 1.129 127 I CB 1.972 39.829 38.000 -0.238 0.000 1.288 127 I HN -0.015 nan 8.210 nan 0.000 0.444 128 V N 7.122 127.037 119.914 0.002 0.000 2.427 128 V HA 0.326 4.446 4.120 0.000 0.000 0.286 128 V C 0.094 176.238 176.094 0.084 0.000 1.034 128 V CA -0.703 61.618 62.300 0.036 0.000 0.893 128 V CB 1.848 33.697 31.823 0.043 0.000 0.982 128 V HN 0.369 nan 8.190 nan 0.000 0.452 129 V N 3.767 123.705 119.914 0.041 0.000 2.383 129 V HA 0.599 4.720 4.120 0.000 0.000 0.275 129 V C 0.802 176.857 176.094 -0.064 0.000 1.036 129 V CA -0.204 62.080 62.300 -0.027 0.000 0.889 129 V CB 1.531 33.265 31.823 -0.148 0.000 0.985 129 V HN 0.992 nan 8.190 nan 0.000 0.459 130 G N 4.741 113.510 108.800 -0.052 0.000 2.547 130 G HA2 0.463 4.424 3.960 0.000 0.000 0.327 130 G HA3 0.463 4.424 3.960 0.000 0.000 0.327 130 G C -0.233 174.592 174.900 -0.125 0.000 1.118 130 G CA -0.575 44.374 45.100 -0.251 0.000 1.022 130 G HN 0.634 nan 8.290 nan 0.000 0.464 131 R N 2.427 122.768 120.500 -0.265 0.000 2.229 131 R HA 0.192 4.533 4.340 0.000 0.000 0.328 131 R C -0.350 175.769 176.300 -0.301 0.000 1.009 131 R CA -0.688 55.273 56.100 -0.231 0.000 0.864 131 R CB 0.367 30.517 30.300 -0.250 0.000 1.085 131 R HN 0.713 nan 8.270 nan 0.000 0.453 132 H N 3.183 121.827 119.070 -0.710 0.000 3.107 132 H HA -0.023 4.534 4.556 0.000 0.000 0.301 132 H C 0.491 175.574 175.328 -0.408 0.000 0.981 132 H CA 0.430 55.954 56.048 -0.874 0.000 1.443 132 H CB 1.105 30.094 29.762 -1.288 0.000 1.479 132 H HN 0.813 nan 8.280 nan 0.000 0.564 133 A N 5.339 128.016 122.820 -0.238 0.000 2.218 133 A HA -0.034 4.286 4.320 0.000 0.000 0.209 133 A C -0.029 177.382 177.584 -0.288 0.000 1.168 133 A CA 0.188 52.068 52.037 -0.261 0.000 0.804 133 A CB 0.097 19.018 19.000 -0.131 0.000 0.834 133 A HN 0.690 nan 8.150 nan 0.000 0.482 134 Y N -0.479 119.451 120.300 -0.616 0.000 2.393 134 Y HA 0.478 5.029 4.550 0.001 0.000 0.341 134 Y C 0.910 176.563 175.900 -0.412 0.000 0.988 134 Y CA 0.050 57.897 58.100 -0.422 0.000 1.078 134 Y CB 1.126 39.438 38.460 -0.247 0.000 1.203 134 Y HN 0.651 nan 8.280 nan 0.000 0.453 135 G N 4.032 112.340 108.800 -0.821 0.000 2.539 135 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 135 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 135 G C -0.184 174.689 174.900 -0.045 0.000 1.233 135 G CA 0.094 44.891 45.100 -0.504 0.000 0.936 135 G HN 0.976 nan 8.290 nan 0.000 0.571 136 D N -1.895 118.571 120.400 0.110 0.000 3.245 136 D HA -0.234 4.406 4.640 0.000 0.000 0.196 136 D C 1.242 177.693 176.300 0.251 0.000 1.370 136 D CA 2.567 56.735 54.000 0.281 0.000 1.087 136 D CB -1.359 39.651 40.800 0.351 0.000 0.612 136 D HN 1.496 nan 8.370 nan 0.000 0.704 137 F N -0.720 119.227 119.950 -0.006 0.000 2.771 137 F HA 0.101 4.628 4.527 0.000 0.000 0.299 137 F C 1.784 177.427 175.800 -0.262 0.000 1.177 137 F CA -0.059 57.844 58.000 -0.161 0.000 1.450 137 F CB -0.328 38.507 39.000 -0.276 0.000 1.114 137 F HN 0.198 nan 8.300 nan 0.000 0.587 138 Y N 0.925 121.054 120.300 -0.285 0.000 2.561 138 Y HA 0.070 4.621 4.550 0.000 0.000 0.291 138 Y C 0.954 176.692 175.900 -0.270 0.000 1.141 138 Y CA 0.536 58.400 58.100 -0.392 0.000 1.303 138 Y CB -0.093 38.215 38.460 -0.253 0.000 1.015 138 Y HN -0.022 nan 8.280 nan 0.000 0.547 139 K N 1.752 122.105 120.400 -0.078 0.000 2.679 139 K HA 0.201 4.521 4.320 0.000 0.000 0.188 139 K C -1.267 175.322 176.600 -0.017 0.000 1.055 139 K CA -0.438 55.819 56.287 -0.049 0.000 1.006 139 K CB -0.592 31.903 32.500 -0.009 0.000 1.317 139 K HN 0.231 nan 8.250 nan 0.000 0.584 140 N N 0.315 118.967 118.700 -0.080 0.000 2.489 140 N HA 0.643 5.384 4.740 0.000 0.000 0.284 140 N C -1.017 174.473 175.510 -0.034 0.000 1.158 140 N CA -0.923 52.101 53.050 -0.045 0.000 0.965 140 N CB 1.796 40.236 38.487 -0.080 0.000 1.195 140 N HN 0.185 nan 8.380 nan 0.000 0.506 141 A N 0.243 123.055 122.820 -0.013 0.000 2.350 141 A HA 0.643 4.964 4.320 0.000 0.000 0.324 141 A C -0.858 176.719 177.584 -0.010 0.000 1.118 141 A CA -0.685 51.343 52.037 -0.015 0.000 0.783 141 A CB 0.706 19.702 19.000 -0.008 0.000 1.236 141 A HN 0.802 nan 8.150 nan 0.000 0.457 142 E N 0.911 121.105 120.200 -0.009 0.000 2.340 142 E HA 0.639 4.989 4.350 0.000 0.000 0.273 142 E C -1.599 175.013 176.600 0.020 0.000 0.891 142 E CA -0.492 55.908 56.400 0.001 0.000 0.757 142 E CB 2.620 32.313 29.700 -0.011 0.000 1.231 142 E HN 0.563 nan 8.360 nan 0.000 0.439 143 I N 2.018 122.613 120.570 0.041 0.000 2.569 143 I HA 0.256 4.426 4.170 0.000 0.000 0.290 143 I C -1.238 174.971 176.117 0.153 0.000 1.088 143 I CA -0.911 60.432 61.300 0.072 0.000 1.047 143 I CB 1.627 39.654 38.000 0.045 0.000 1.237 143 I HN 0.445 nan 8.210 nan 0.000 0.421 144 F N 6.785 126.722 119.950 -0.022 0.000 2.375 144 F HA 0.577 5.104 4.527 0.000 0.000 0.362 144 F C 0.286 176.075 175.800 -0.018 0.000 1.129 144 F CA -1.605 56.383 58.000 -0.021 0.000 1.154 144 F CB 0.765 39.752 39.000 -0.021 0.000 1.205 144 F HN 0.461 nan 8.300 nan 0.000 0.513 145 A N 6.195 129.076 122.820 0.103 0.000 2.923 145 A HA 0.276 4.596 4.320 0.000 0.000 0.306 145 A C 1.124 178.574 177.584 -0.224 0.000 1.542 145 A CA -0.318 51.676 52.037 -0.070 0.000 1.225 145 A CB -0.624 18.378 19.000 0.004 0.000 1.147 145 A HN 0.860 nan 8.150 nan 0.000 0.542 146 E N 1.471 121.376 120.200 -0.492 0.000 2.268 146 E HA -0.130 4.220 4.350 0.000 0.000 0.195 146 E C 1.531 177.977 176.600 -0.256 0.000 0.995 146 E CA 1.078 57.122 56.400 -0.594 0.000 0.836 146 E CB 0.144 29.412 29.700 -0.719 0.000 0.763 146 E HN 0.773 nan 8.360 nan 0.000 0.491 147 A N 0.660 123.377 122.820 -0.172 0.000 2.348 147 A HA 0.427 4.747 4.320 0.000 0.000 0.224 147 A C 1.070 178.618 177.584 -0.061 0.000 1.227 147 A CA 0.542 52.520 52.037 -0.097 0.000 0.885 147 A CB 0.028 18.979 19.000 -0.082 0.000 0.933 147 A HN 0.251 nan 8.150 nan 0.000 0.506 148 G N -0.925 107.843 108.800 -0.054 0.000 2.569 148 G HA2 0.332 4.292 3.960 0.000 0.000 0.259 148 G HA3 0.332 4.292 3.960 0.000 0.000 0.259 148 G C 0.906 175.793 174.900 -0.022 0.000 1.263 148 G CA 0.185 45.271 45.100 -0.023 0.000 0.928 148 G HN 2.493 nan 8.290 nan 0.000 0.572 149 G N -1.584 107.208 108.800 -0.012 0.000 2.315 149 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 149 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 149 G C -0.425 174.472 174.900 -0.005 0.000 1.289 149 G CA 0.499 45.593 45.100 -0.011 0.000 0.996 149 G HN 1.388 nan 8.290 nan 0.000 0.487 150 K N 0.546 120.944 120.400 -0.004 0.000 2.285 150 K HA 0.591 4.911 4.320 0.000 0.000 0.286 150 K C -0.162 176.439 176.600 0.001 0.000 1.072 150 K CA -0.480 55.806 56.287 -0.001 0.000 0.913 150 K CB 0.067 32.566 32.500 -0.001 0.000 1.067 150 K HN 0.428 nan 8.250 nan 0.000 0.479 151 L N 4.532 125.757 121.223 0.003 0.000 2.280 151 L HA 0.440 4.780 4.340 0.000 0.000 0.287 151 L C -0.236 176.637 176.870 0.006 0.000 1.023 151 L CA -0.574 54.269 54.840 0.005 0.000 0.819 151 L CB 1.288 43.351 42.059 0.007 0.000 1.212 151 L HN 0.644 nan 8.230 nan 0.000 0.420 152 E N 3.626 123.830 120.200 0.007 0.000 2.359 152 E HA 0.628 4.978 4.350 0.000 0.000 0.266 152 E C -0.997 175.611 176.600 0.013 0.000 0.920 152 E CA -0.964 55.442 56.400 0.010 0.000 0.788 152 E CB 3.284 32.990 29.700 0.010 0.000 1.279 152 E HN 0.532 nan 8.360 nan 0.000 0.438 153 I N -1.640 118.941 120.570 0.018 0.000 2.460 153 I HA 0.688 4.858 4.170 0.000 0.000 0.298 153 I C -0.743 175.390 176.117 0.027 0.000 0.989 153 I CA -1.049 60.266 61.300 0.025 0.000 1.173 153 I CB 1.439 39.461 38.000 0.037 0.000 1.338 153 I HN 0.099 nan 8.210 nan 0.000 0.456 154 V N 5.570 125.500 119.914 0.027 0.000 2.623 154 V HA 0.411 4.531 4.120 0.000 0.000 0.304 154 V C -0.310 175.800 176.094 0.027 0.000 1.054 154 V CA -0.609 61.706 62.300 0.024 0.000 0.882 154 V CB 2.041 33.873 31.823 0.016 0.000 1.002 154 V HN 0.605 nan 8.190 nan 0.000 0.424 155 V N 3.349 123.281 119.914 0.030 0.000 2.409 155 V HA 0.532 4.652 4.120 0.000 0.000 0.291 155 V C 0.034 176.142 176.094 0.023 0.000 1.020 155 V CA -0.236 62.082 62.300 0.031 0.000 0.848 155 V CB 2.039 33.887 31.823 0.042 0.000 0.990 155 V HN 0.951 nan 8.190 nan 0.000 0.430 156 T N 3.917 118.482 114.554 0.018 0.000 2.842 156 T HA 0.408 4.758 4.350 0.000 0.000 0.308 156 T C -0.412 174.296 174.700 0.014 0.000 1.041 156 T CA -0.663 61.446 62.100 0.014 0.000 0.964 156 T CB 0.810 69.684 68.868 0.010 0.000 0.972 156 T HN 0.888 nan 8.240 nan 0.000 0.460 157 D N 1.576 121.985 120.400 0.015 0.000 2.387 157 D HA 0.255 4.895 4.640 0.000 0.000 0.251 157 D C 1.043 177.350 176.300 0.011 0.000 1.141 157 D CA -0.884 53.125 54.000 0.015 0.000 0.987 157 D CB 0.957 41.766 40.800 0.016 0.000 1.116 157 D HN 0.169 nan 8.370 nan 0.000 0.491 158 K N -0.436 119.970 120.400 0.011 0.000 2.360 158 K HA -0.135 4.185 4.320 0.000 0.000 0.201 158 K C 0.886 177.491 176.600 0.008 0.000 1.046 158 K CA 0.716 57.009 56.287 0.009 0.000 0.945 158 K CB -0.245 32.261 32.500 0.009 0.000 0.750 158 K HN 0.364 nan 8.250 nan 0.000 0.464 159 N N -0.168 118.537 118.700 0.008 0.000 2.461 159 N HA -0.035 4.705 4.740 0.000 0.000 0.188 159 N C 0.699 176.213 175.510 0.007 0.000 1.134 159 N CA 0.820 53.874 53.050 0.007 0.000 0.878 159 N CB 0.496 38.987 38.487 0.008 0.000 0.972 159 N HN 0.291 nan 8.380 nan 0.000 0.456 160 G N 0.151 108.956 108.800 0.008 0.000 2.176 160 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 160 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 160 G C 0.166 175.071 174.900 0.008 0.000 0.979 160 G CA 0.215 45.320 45.100 0.007 0.000 0.641 160 G HN 0.469 nan 8.290 nan 0.000 0.530 161 K N 1.256 121.662 120.400 0.010 0.000 2.339 161 K HA 0.372 4.693 4.320 0.000 0.000 0.286 161 K C 0.026 176.633 176.600 0.013 0.000 1.050 161 K CA -0.201 56.093 56.287 0.011 0.000 0.956 161 K CB 0.269 32.776 32.500 0.012 0.000 0.990 161 K HN 0.364 nan 8.250 nan 0.000 0.475 162 E N 2.402 122.610 120.200 0.012 0.000 2.200 162 E HA 0.127 4.477 4.350 0.000 0.000 0.283 162 E C -0.966 175.644 176.600 0.016 0.000 1.015 162 E CA -0.312 56.096 56.400 0.014 0.000 0.819 162 E CB 1.646 31.353 29.700 0.012 0.000 1.081 162 E HN 0.478 nan 8.360 nan 0.000 0.397 163 T N 4.327 118.893 114.554 0.020 0.000 2.786 163 T HA 0.422 4.772 4.350 0.000 0.000 0.283 163 T C -0.230 174.485 174.700 0.025 0.000 0.992 163 T CA -0.711 61.403 62.100 0.024 0.000 0.954 163 T CB 0.859 69.744 68.868 0.029 0.000 0.934 163 T HN 0.260 nan 8.240 nan 0.000 0.440 164 R N 2.340 122.854 120.500 0.023 0.000 2.686 164 R HA 0.607 4.947 4.340 0.000 0.000 0.286 164 R C -0.813 175.501 176.300 0.024 0.000 0.969 164 R CA -1.100 55.013 56.100 0.022 0.000 0.898 164 R CB 1.861 32.171 30.300 0.016 0.000 1.183 164 R HN 0.440 nan 8.270 nan 0.000 0.456 165 Q N 1.048 120.863 119.800 0.025 0.000 2.331 165 Q HA 0.315 4.655 4.340 0.000 0.000 0.272 165 Q C -1.011 175.001 176.000 0.019 0.000 1.062 165 Q CA -0.549 55.269 55.803 0.024 0.000 0.806 165 Q CB 2.974 31.731 28.738 0.032 0.000 1.312 165 Q HN 0.531 nan 8.270 nan 0.000 0.431 166 T N 2.812 117.375 114.554 0.015 0.000 2.771 166 T HA 0.364 4.714 4.350 0.000 0.000 0.291 166 T C 1.724 176.430 174.700 0.009 0.000 0.954 166 T CA -0.219 61.887 62.100 0.011 0.000 1.045 166 T CB 0.471 69.344 68.868 0.009 0.000 0.917 166 T HN 0.425 nan 8.240 nan 0.000 0.484 167 I N 1.737 122.311 120.570 0.006 0.000 2.162 167 I HA 0.066 4.236 4.170 0.000 0.000 0.238 167 I C 0.749 176.867 176.117 0.000 0.000 1.076 167 I CA 1.069 62.370 61.300 0.001 0.000 1.353 167 I CB 0.026 38.024 38.000 -0.003 0.000 1.063 167 I HN 0.449 nan 8.210 nan 0.000 0.408 168 M N -0.709 118.892 119.600 0.002 0.000 2.605 168 M HA 0.291 4.772 4.480 0.000 0.000 0.281 168 M C -1.582 174.719 176.300 0.002 0.000 1.166 168 M CA -0.457 54.844 55.300 0.001 0.000 0.875 168 M CB 1.828 34.428 32.600 0.000 0.000 1.732 168 M HN -0.020 nan 8.290 nan 0.000 0.504 169 E N 2.062 122.263 120.200 0.002 0.000 2.158 169 E HA 0.737 5.087 4.350 0.000 0.000 0.271 169 E C -1.580 175.020 176.600 0.001 0.000 0.911 169 E CA -0.754 55.646 56.400 0.001 0.000 0.767 169 E CB 1.309 31.009 29.700 0.001 0.000 1.120 169 E HN 0.631 nan 8.360 nan 0.000 0.405 170 V N 0.977 120.892 119.914 0.001 0.000 2.962 170 V HA 0.549 4.669 4.120 0.000 0.000 0.313 170 V C -0.750 175.343 176.094 -0.001 0.000 1.099 170 V CA -0.879 61.422 62.300 0.002 0.000 0.971 170 V CB 2.064 33.891 31.823 0.007 0.000 1.028 170 V HN 0.664 nan 8.190 nan 0.000 0.430 171 D N 1.844 122.243 120.400 -0.001 0.000 3.010 171 D HA 0.396 5.036 4.640 0.000 0.000 0.347 171 D C -0.159 176.139 176.300 -0.004 0.000 1.340 171 D CA 0.201 54.198 54.000 -0.005 0.000 0.858 171 D CB 0.158 40.955 40.800 -0.005 0.000 1.111 171 D HN 0.988 nan 8.370 nan 0.000 0.482 172 E N -1.415 118.785 120.200 -0.001 0.000 2.396 172 E HA 0.413 4.764 4.350 0.000 0.000 0.280 172 E C -3.030 173.579 176.600 0.014 0.000 1.065 172 E CA -2.046 54.357 56.400 0.005 0.000 0.831 172 E CB 0.540 30.247 29.700 0.013 0.000 1.272 172 E HN -0.191 nan 8.360 nan 0.000 0.443 173 P HA 0.224 nan 4.420 nan 0.000 0.262 173 P C -1.155 176.225 177.300 0.134 0.000 1.182 173 P CA 0.395 63.533 63.100 0.063 0.000 0.761 173 P CB 0.717 32.480 31.700 0.105 0.000 0.795 174 A N 3.415 126.339 122.820 0.173 0.000 2.587 174 A HA 0.812 5.132 4.320 0.000 0.000 0.293 174 A C -0.808 176.915 177.584 0.231 0.000 1.087 174 A CA -0.759 51.368 52.037 0.150 0.000 0.692 174 A CB 1.176 20.220 19.000 0.072 0.000 1.291 174 A HN 0.542 nan 8.150 nan 0.000 0.407 175 I N -1.232 119.415 120.570 0.127 0.000 2.646 175 I HA 0.885 5.055 4.170 0.000 0.000 0.299 175 I C -1.126 175.017 176.117 0.043 0.000 1.036 175 I CA -1.180 60.177 61.300 0.095 0.000 1.074 175 I CB 2.005 39.997 38.000 -0.012 0.000 1.258 175 I HN 0.261 nan 8.210 nan 0.000 0.430 176 V N 4.146 124.083 119.914 0.038 0.000 2.638 176 V HA 0.505 4.625 4.120 0.000 0.000 0.306 176 V C -0.605 175.490 176.094 0.002 0.000 1.052 176 V CA -0.426 61.883 62.300 0.015 0.000 0.885 176 V CB 1.620 33.456 31.823 0.022 0.000 0.999 176 V HN 0.902 nan 8.190 nan 0.000 0.424 177 Q N 1.907 121.699 119.800 -0.014 0.000 2.347 177 Q HA 0.737 5.077 4.340 0.000 0.000 0.271 177 Q C -0.600 175.388 176.000 -0.019 0.000 1.064 177 Q CA -0.527 55.266 55.803 -0.017 0.000 0.800 177 Q CB 2.459 31.180 28.738 -0.027 0.000 1.304 177 Q HN 0.992 nan 8.270 nan 0.000 0.438 178 G N 3.448 112.245 108.800 -0.005 0.000 2.495 178 G HA2 0.683 4.643 3.960 0.000 0.000 0.318 178 G HA3 0.683 4.643 3.960 0.000 0.000 0.318 178 G C -0.823 174.097 174.900 0.033 0.000 1.257 178 G CA -0.649 44.455 45.100 0.006 0.000 0.962 178 G HN 0.727 nan 8.290 nan 0.000 0.483 179 I N -0.488 120.112 120.570 0.049 0.000 3.174 179 I HA 0.791 4.961 4.170 0.000 0.000 0.313 179 I C -0.883 175.410 176.117 0.293 0.000 1.155 179 I CA -1.265 60.116 61.300 0.135 0.000 0.977 179 I CB 2.916 40.961 38.000 0.075 0.000 1.248 179 I HN 0.697 nan 8.210 nan 0.000 0.453 180 H N 1.317 120.530 119.070 0.238 0.000 2.990 180 H HA 0.621 5.177 4.556 0.000 0.000 0.343 180 H C -2.091 173.461 175.328 0.372 0.000 1.270 180 H CA -0.792 55.462 56.048 0.343 0.000 1.118 180 H CB 2.093 31.978 29.762 0.206 0.000 1.861 180 H HN 0.810 nan 8.280 nan 0.000 0.544 181 N N -0.530 118.115 118.700 -0.091 0.000 2.853 181 N HA 0.275 5.015 4.740 0.000 0.000 0.258 181 N C -1.247 174.209 175.510 -0.090 0.000 1.444 181 N CA 0.041 52.943 53.050 -0.247 0.000 0.837 181 N CB 2.881 41.361 38.487 -0.012 0.000 1.489 181 N HN 0.895 nan 8.380 nan 0.000 0.529 182 T N -2.097 112.447 114.554 -0.017 0.000 2.885 182 T HA 0.398 4.748 4.350 0.000 0.000 0.285 182 T C 1.410 176.043 174.700 -0.112 0.000 1.019 182 T CA -0.624 61.474 62.100 -0.003 0.000 1.010 182 T CB 1.227 70.122 68.868 0.045 0.000 1.022 182 T HN 0.081 nan 8.240 nan 0.000 0.466 183 V N 2.157 121.998 119.914 -0.122 0.000 2.392 183 V HA -0.138 3.982 4.120 0.000 0.000 0.249 183 V C 3.005 178.976 176.094 -0.205 0.000 1.059 183 V CA 2.475 64.672 62.300 -0.173 0.000 1.051 183 V CB -1.429 30.319 31.823 -0.125 0.000 0.658 183 V HN 1.081 nan 8.190 nan 0.000 0.455 184 A N -0.915 121.796 122.820 -0.182 0.000 1.898 184 A HA -0.207 4.113 4.320 0.000 0.000 0.216 184 A C 2.553 179.920 177.584 -0.362 0.000 1.181 184 A CA 2.074 53.938 52.037 -0.289 0.000 0.620 184 A CB -0.755 18.137 19.000 -0.180 0.000 0.819 184 A HN 0.473 nan 8.150 nan 0.000 0.442 185 S N -0.338 115.281 115.700 -0.134 0.000 2.368 185 S HA -0.121 4.349 4.470 0.000 0.000 0.225 185 S C 1.903 176.485 174.600 -0.030 0.000 1.030 185 S CA 1.423 59.641 58.200 0.030 0.000 0.999 185 S CB -0.551 62.685 63.200 0.060 0.000 0.844 185 S HN 0.475 nan 8.310 nan 0.000 0.459 186 I N 1.316 121.791 120.570 -0.158 0.000 2.208 186 I HA -0.118 4.052 4.170 0.000 0.000 0.245 186 I C 2.683 178.633 176.117 -0.278 0.000 1.097 186 I CA 1.151 62.294 61.300 -0.261 0.000 1.363 186 I CB -0.876 36.863 38.000 -0.436 0.000 1.051 186 I HN 0.443 nan 8.210 nan 0.000 0.413 187 G N 0.218 108.818 108.800 -0.334 0.000 2.446 187 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 187 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 187 G C 1.489 176.164 174.900 -0.376 0.000 1.168 187 G CA 0.740 45.605 45.100 -0.392 0.000 0.771 187 G HN 0.372 nan 8.290 nan 0.000 0.551 188 H N -0.588 118.355 119.070 -0.213 0.000 2.387 188 H HA -0.064 4.492 4.556 0.000 0.000 0.299 188 H C 2.193 177.411 175.328 -0.182 0.000 1.090 188 H CA 1.187 57.122 56.048 -0.189 0.000 1.332 188 H CB -0.515 29.145 29.762 -0.169 0.000 1.386 188 H HN 0.400 nan 8.280 nan 0.000 0.516 189 F N 1.622 121.401 119.950 -0.285 0.000 2.113 189 F HA -0.035 4.492 4.527 0.000 0.000 0.297 189 F C 2.502 177.949 175.800 -0.590 0.000 1.103 189 F CA 1.054 58.825 58.000 -0.382 0.000 1.248 189 F CB -0.813 37.823 39.000 -0.607 0.000 0.999 189 F HN 0.086 nan 8.300 nan 0.000 0.475 190 A N 1.226 123.301 122.820 -1.242 0.000 1.865 190 A HA -0.216 4.104 4.320 0.000 0.000 0.217 190 A C 2.444 179.169 177.584 -1.432 0.000 1.191 190 A CA 2.004 52.778 52.037 -2.104 0.000 0.623 190 A CB -0.883 16.923 19.000 -1.990 0.000 0.826 190 A HN 0.470 nan 8.150 nan 0.000 0.444 191 R N -0.724 119.363 120.500 -0.688 0.000 2.081 191 R HA -0.105 4.235 4.340 0.000 0.000 0.235 191 R C 2.506 178.675 176.300 -0.219 0.000 1.131 191 R CA 1.221 57.133 56.100 -0.314 0.000 0.960 191 R CB -0.525 29.756 30.300 -0.031 0.000 0.856 191 R HN 0.536 nan 8.270 nan 0.000 0.436 192 A N 0.692 123.431 122.820 -0.136 0.000 1.908 192 A HA -0.200 4.121 4.320 0.000 0.000 0.218 192 A C 2.439 180.149 177.584 0.210 0.000 1.181 192 A CA 1.555 53.656 52.037 0.106 0.000 0.627 192 A CB -0.829 18.287 19.000 0.193 0.000 0.818 192 A HN 0.451 nan 8.150 nan 0.000 0.445 193 C N -1.620 117.649 119.300 -0.052 0.000 2.453 193 C HA -0.047 4.413 4.460 0.000 0.000 0.277 193 C C 2.434 177.483 174.990 0.099 0.000 1.262 193 C CA 0.752 59.789 59.018 0.031 0.000 1.718 193 C CB -1.619 25.933 27.740 -0.313 0.000 2.031 193 C HN 0.623 nan 8.230 nan 0.000 0.480 194 F N 1.286 121.145 119.950 -0.152 0.000 2.186 194 F HA -0.058 4.469 4.527 0.000 0.000 0.299 194 F C 2.470 178.247 175.800 -0.039 0.000 1.090 194 F CA 0.974 58.869 58.000 -0.176 0.000 1.307 194 F CB -1.202 37.187 39.000 -1.018 0.000 1.019 194 F HN 0.254 nan 8.300 nan 0.000 0.489 195 E N -0.683 119.569 120.200 0.087 0.000 2.077 195 E HA -0.249 4.101 4.350 0.000 0.000 0.193 195 E C 2.198 178.871 176.600 0.122 0.000 0.989 195 E CA 1.193 57.688 56.400 0.159 0.000 0.800 195 E CB -1.006 28.784 29.700 0.151 0.000 0.746 195 E HN 0.474 nan 8.360 nan 0.000 0.452 196 Y N 1.892 122.181 120.300 -0.018 0.000 2.128 196 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 196 Y C 2.663 178.530 175.900 -0.055 0.000 1.154 196 Y CA 1.963 59.972 58.100 -0.153 0.000 1.149 196 Y CB -0.314 37.888 38.460 -0.429 0.000 0.976 196 Y HN -0.071 nan 8.280 nan 0.000 0.505 197 S N 0.324 116.198 115.700 0.291 0.000 2.359 197 S HA -0.227 4.243 4.470 0.000 0.000 0.224 197 S C 2.071 176.632 174.600 -0.065 0.000 1.035 197 S CA 1.703 60.008 58.200 0.175 0.000 1.018 197 S CB -0.640 62.746 63.200 0.310 0.000 0.876 197 S HN 0.444 nan 8.310 nan 0.000 0.448 198 L N 0.829 122.021 121.223 -0.053 0.000 2.027 198 L HA -0.156 4.184 4.340 0.000 0.000 0.206 198 L C 2.389 179.206 176.870 -0.089 0.000 1.074 198 L CA 1.565 56.346 54.840 -0.099 0.000 0.745 198 L CB -0.523 41.578 42.059 0.070 0.000 0.898 198 L HN 0.283 nan 8.230 nan 0.000 0.433 199 D N -0.807 119.534 120.400 -0.098 0.000 2.123 199 D HA -0.216 4.425 4.640 0.000 0.000 0.196 199 D C 2.076 178.257 176.300 -0.199 0.000 0.992 199 D CA 1.183 55.092 54.000 -0.152 0.000 0.833 199 D CB 0.197 40.866 40.800 -0.218 0.000 0.954 199 D HN 0.154 nan 8.370 nan 0.000 0.455 200 Q N -0.106 119.536 119.800 -0.264 0.000 2.360 200 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 200 Q C 0.041 175.969 176.000 -0.120 0.000 0.915 200 Q CA 0.187 55.852 55.803 -0.229 0.000 0.943 200 Q CB 0.368 28.906 28.738 -0.332 0.000 1.064 200 Q HN 0.378 nan 8.270 nan 0.000 0.511 201 K N 0.997 121.330 120.400 -0.113 0.000 3.150 201 K HA -0.176 4.144 4.320 0.000 0.000 0.267 201 K C -0.064 176.498 176.600 -0.063 0.000 1.028 201 K CA 0.493 56.722 56.287 -0.095 0.000 0.753 201 K CB -2.191 30.266 32.500 -0.072 0.000 1.288 201 K HN 0.403 nan 8.250 nan 0.000 0.473 202 I N -3.368 117.174 120.570 -0.045 0.000 2.785 202 I HA 0.491 4.661 4.170 0.000 0.000 0.302 202 I C -0.140 176.010 176.117 0.056 0.000 1.069 202 I CA -1.246 60.061 61.300 0.012 0.000 1.045 202 I CB 1.841 39.871 38.000 0.051 0.000 1.236 202 I HN -0.219 nan 8.210 nan 0.000 0.429 203 D N 2.416 122.884 120.400 0.113 0.000 2.368 203 D HA 0.179 4.819 4.640 0.000 0.000 0.240 203 D C -0.724 175.809 176.300 0.388 0.000 1.169 203 D CA 0.008 54.173 54.000 0.275 0.000 0.906 203 D CB 1.550 42.550 40.800 0.333 0.000 1.187 203 D HN 0.626 nan 8.370 nan 0.000 0.435 204 C N 2.856 122.552 119.300 0.660 0.000 2.345 204 C HA 0.527 4.988 4.460 0.000 0.000 0.323 204 C C -1.296 174.264 174.990 0.951 0.000 1.276 204 C CA -0.678 58.792 59.018 0.753 0.000 1.543 204 C CB -0.752 27.523 27.740 0.892 0.000 2.211 204 C HN 0.432 nan 8.230 nan 0.000 0.493 205 W N 5.359 126.949 121.300 0.484 0.000 2.532 205 W HA 0.603 5.263 4.660 0.000 0.000 0.321 205 W C -0.507 176.282 176.519 0.449 0.000 1.037 205 W CA -0.960 56.607 57.345 0.370 0.000 1.220 205 W CB 1.059 30.658 29.460 0.232 0.000 1.361 205 W HN 0.676 nan 8.180 nan 0.000 0.468 206 F N 2.238 122.357 119.950 0.282 0.000 2.565 206 F HA 0.831 5.358 4.527 0.001 0.000 0.313 206 F C -0.689 174.960 175.800 -0.251 0.000 1.091 206 F CA -0.825 57.251 58.000 0.127 0.000 0.915 206 F CB 1.388 40.402 39.000 0.023 0.000 1.208 206 F HN 0.397 nan 8.300 nan 0.000 0.453 207 A N 2.950 125.226 122.820 -0.907 0.000 2.549 207 A HA 0.800 5.120 4.320 0.000 0.000 0.297 207 A C -0.840 176.193 177.584 -0.917 0.000 1.061 207 A CA -0.047 51.385 52.037 -1.009 0.000 0.690 207 A CB 1.739 20.443 19.000 -0.494 0.000 1.287 207 A HN 0.966 nan 8.150 nan 0.000 0.402 208 T N -1.629 112.538 114.554 -0.645 0.000 2.618 208 T HA 0.677 5.027 4.350 0.000 0.000 0.286 208 T C -0.645 173.949 174.700 -0.177 0.000 1.027 208 T CA -0.528 61.373 62.100 -0.331 0.000 1.063 208 T CB 1.318 70.070 68.868 -0.193 0.000 1.440 208 T HN 0.515 nan 8.240 nan 0.000 0.505 209 K N 1.215 121.569 120.400 -0.077 0.000 2.901 209 K HA 0.327 4.647 4.320 0.000 0.000 0.199 209 K C 0.383 176.995 176.600 0.020 0.000 1.140 209 K CA -0.228 56.038 56.287 -0.036 0.000 1.030 209 K CB -0.588 31.891 32.500 -0.034 0.000 1.437 209 K HN 0.709 nan 8.250 nan 0.000 0.552 210 D N -1.712 118.723 120.400 0.058 0.000 2.348 210 D HA -0.163 4.477 4.640 0.000 0.000 0.216 210 D C 1.118 177.459 176.300 0.067 0.000 0.970 210 D CA 1.244 55.301 54.000 0.095 0.000 0.889 210 D CB 0.166 41.048 40.800 0.136 0.000 0.912 210 D HN 0.376 nan 8.370 nan 0.000 0.524 211 T N -1.785 112.794 114.554 0.042 0.000 2.951 211 T HA -0.032 4.318 4.350 0.000 0.000 0.268 211 T C 1.719 176.434 174.700 0.025 0.000 1.073 211 T CA 0.438 62.555 62.100 0.028 0.000 1.134 211 T CB -0.093 68.781 68.868 0.012 0.000 0.884 211 T HN 0.112 nan 8.240 nan 0.000 0.479 212 I N 0.580 121.164 120.570 0.023 0.000 3.039 212 I HA 0.225 4.395 4.170 0.000 0.000 0.270 212 I C 1.349 177.486 176.117 0.032 0.000 1.150 212 I CA 0.376 61.686 61.300 0.017 0.000 1.448 212 I CB -0.544 37.457 38.000 0.000 0.000 1.197 212 I HN 0.269 nan 8.210 nan 0.000 0.450 213 S N 2.230 117.961 115.700 0.053 0.000 2.695 213 S HA 0.225 4.695 4.470 0.000 0.000 0.275 213 S C 0.969 175.643 174.600 0.123 0.000 1.203 213 S CA -0.491 57.766 58.200 0.093 0.000 1.061 213 S CB 0.044 63.315 63.200 0.119 0.000 1.152 213 S HN 0.142 nan 8.310 nan 0.000 0.495 214 K N 2.511 122.972 120.400 0.102 0.000 2.400 214 K HA 0.106 4.426 4.320 0.000 0.000 0.194 214 K C 1.402 178.067 176.600 0.107 0.000 1.033 214 K CA 0.539 56.881 56.287 0.091 0.000 1.021 214 K CB 0.295 32.832 32.500 0.063 0.000 0.808 214 K HN 0.640 nan 8.250 nan 0.000 0.505 215 Q N -1.411 118.475 119.800 0.143 0.000 2.477 215 Q HA 0.042 4.382 4.340 0.000 0.000 0.252 215 Q C 1.262 177.389 176.000 0.211 0.000 0.869 215 Q CA 0.155 56.048 55.803 0.150 0.000 0.969 215 Q CB 0.120 28.940 28.738 0.137 0.000 1.144 215 Q HN 0.187 nan 8.270 nan 0.000 0.577 216 Y N 2.290 122.680 120.300 0.149 0.000 2.134 216 Y HA -0.159 4.392 4.550 0.000 0.000 0.283 216 Y C 1.693 177.815 175.900 0.369 0.000 1.108 216 Y CA 1.838 60.075 58.100 0.228 0.000 1.096 216 Y CB 0.051 38.628 38.460 0.196 0.000 1.005 216 Y HN 0.009 nan 8.280 nan 0.000 0.487 217 D N -0.141 120.569 120.400 0.516 0.000 2.149 217 D HA -0.220 4.420 4.640 0.000 0.000 0.198 217 D C 2.024 178.540 176.300 0.360 0.000 0.990 217 D CA 1.556 55.793 54.000 0.396 0.000 0.839 217 D CB -0.461 40.460 40.800 0.201 0.000 0.948 217 D HN 0.353 nan 8.370 nan 0.000 0.460 218 Q N 0.507 120.456 119.800 0.248 0.000 2.135 218 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 218 Q C 1.980 178.077 176.000 0.161 0.000 0.981 218 Q CA 1.478 57.379 55.803 0.163 0.000 0.856 218 Q CB -0.065 28.741 28.738 0.114 0.000 0.902 218 Q HN -0.008 nan 8.270 nan 0.000 0.425 219 R N -0.711 119.888 120.500 0.165 0.000 2.096 219 R HA -0.072 4.269 4.340 0.000 0.000 0.235 219 R C 1.733 178.088 176.300 0.092 0.000 1.127 219 R CA 1.607 57.742 56.100 0.060 0.000 0.968 219 R CB -0.770 29.487 30.300 -0.071 0.000 0.861 219 R HN 0.370 nan 8.270 nan 0.000 0.440 220 F N 0.861 120.901 119.950 0.150 0.000 2.102 220 F HA -0.124 4.404 4.527 0.001 0.000 0.298 220 F C 2.376 178.396 175.800 0.367 0.000 1.105 220 F CA 1.971 60.163 58.000 0.320 0.000 1.239 220 F CB -0.496 38.800 39.000 0.492 0.000 0.991 220 F HN 0.072 nan 8.300 nan 0.000 0.474 221 K N 0.886 121.543 120.400 0.428 0.000 2.020 221 K HA -0.219 4.102 4.320 0.000 0.000 0.212 221 K C 2.070 178.725 176.600 0.092 0.000 1.050 221 K CA 1.985 58.303 56.287 0.051 0.000 0.929 221 K CB -0.501 31.817 32.500 -0.304 0.000 0.714 221 K HN 0.234 nan 8.250 nan 0.000 0.443 222 I N 0.958 121.581 120.570 0.090 0.000 2.163 222 I HA -0.305 3.865 4.170 0.000 0.000 0.243 222 I C 2.314 178.493 176.117 0.103 0.000 1.085 222 I CA 1.258 62.601 61.300 0.072 0.000 1.347 222 I CB -0.204 37.821 38.000 0.042 0.000 1.044 222 I HN 0.214 nan 8.210 nan 0.000 0.408 223 I N -0.226 120.410 120.570 0.111 0.000 2.226 223 I HA -0.306 3.865 4.170 0.000 0.000 0.245 223 I C 2.361 178.532 176.117 0.090 0.000 1.100 223 I CA 1.547 62.877 61.300 0.051 0.000 1.374 223 I CB -0.359 37.621 38.000 -0.035 0.000 1.057 223 I HN 0.058 nan 8.210 nan 0.000 0.413 224 F N 1.076 121.022 119.950 -0.006 0.000 2.126 224 F HA -0.254 4.273 4.527 0.001 0.000 0.299 224 F C 2.629 178.534 175.800 0.175 0.000 1.096 224 F CA 1.957 59.969 58.000 0.020 0.000 1.255 224 F CB -0.488 38.540 39.000 0.046 0.000 0.997 224 F HN 0.104 nan 8.300 nan 0.000 0.479 225 E N 0.047 120.462 120.200 0.358 0.000 2.072 225 E HA -0.199 4.151 4.350 0.000 0.000 0.191 225 E C 2.036 178.763 176.600 0.213 0.000 0.985 225 E CA 1.473 58.050 56.400 0.296 0.000 0.801 225 E CB -0.042 29.763 29.700 0.175 0.000 0.750 225 E HN 0.485 nan 8.360 nan 0.000 0.452 226 E N 0.254 120.536 120.200 0.137 0.000 2.046 226 E HA -0.133 4.217 4.350 0.000 0.000 0.190 226 E C 2.281 178.914 176.600 0.055 0.000 0.982 226 E CA 0.908 57.351 56.400 0.072 0.000 0.800 226 E CB -0.055 29.665 29.700 0.034 0.000 0.756 226 E HN 0.353 nan 8.360 nan 0.000 0.449 227 I N 0.759 121.372 120.570 0.073 0.000 2.264 227 I HA -0.267 3.903 4.170 0.000 0.000 0.248 227 I C 2.318 178.507 176.117 0.121 0.000 1.111 227 I CA 0.949 62.306 61.300 0.095 0.000 1.382 227 I CB -0.200 37.861 38.000 0.101 0.000 1.060 227 I HN 0.059 nan 8.210 nan 0.000 0.418 228 F N 1.744 121.659 119.950 -0.058 0.000 2.051 228 F HA -0.248 4.279 4.527 0.000 0.000 0.296 228 F C 2.552 178.233 175.800 -0.199 0.000 1.122 228 F CA 1.593 59.368 58.000 -0.375 0.000 1.201 228 F CB -0.607 38.072 39.000 -0.535 0.000 0.978 228 F HN 0.010 nan 8.300 nan 0.000 0.472 229 A N -0.233 122.562 122.820 -0.040 0.000 1.917 229 A HA -0.290 4.030 4.320 0.000 0.000 0.219 229 A C 2.096 179.573 177.584 -0.178 0.000 1.182 229 A CA 2.237 54.216 52.037 -0.096 0.000 0.633 229 A CB -0.911 18.105 19.000 0.027 0.000 0.819 229 A HN 0.662 nan 8.150 nan 0.000 0.448 230 Q N -1.600 118.113 119.800 -0.145 0.000 2.269 230 Q HA -0.026 4.314 4.340 0.000 0.000 0.201 230 Q C 1.467 177.328 176.000 -0.232 0.000 0.946 230 Q CA 1.333 57.046 55.803 -0.150 0.000 0.877 230 Q CB 0.124 28.804 28.738 -0.098 0.000 0.963 230 Q HN 0.806 nan 8.270 nan 0.000 0.472 231 E N -1.865 118.141 120.200 -0.324 0.000 2.474 231 E HA 0.064 4.414 4.350 0.000 0.000 0.215 231 E C 0.284 176.352 176.600 -0.887 0.000 0.867 231 E CA 0.232 56.306 56.400 -0.545 0.000 1.135 231 E CB 0.677 30.061 29.700 -0.527 0.000 1.147 231 E HN 0.238 nan 8.360 nan 0.000 0.534 232 Y N 0.095 120.070 120.300 -0.541 0.000 2.425 232 Y HA 0.218 4.768 4.550 0.000 0.000 0.261 232 Y C 1.856 177.215 175.900 -0.900 0.000 1.084 232 Y CA -0.267 57.440 58.100 -0.655 0.000 1.248 232 Y CB 0.536 38.496 38.460 -0.834 0.000 1.270 232 Y HN -0.183 nan 8.280 nan 0.000 0.524 233 K N 1.469 121.219 120.400 -1.083 0.000 2.044 233 K HA -0.242 4.078 4.320 0.000 0.000 0.210 233 K C 1.314 177.789 176.600 -0.209 0.000 1.049 233 K CA 2.337 58.132 56.287 -0.819 0.000 0.927 233 K CB -0.006 32.195 32.500 -0.499 0.000 0.713 233 K HN 0.396 nan 8.250 nan 0.000 0.443 234 E N 0.203 120.301 120.200 -0.169 0.000 2.072 234 E HA -0.136 4.214 4.350 0.000 0.000 0.190 234 E C 2.043 178.658 176.600 0.025 0.000 0.982 234 E CA 1.116 57.487 56.400 -0.048 0.000 0.803 234 E CB 0.113 29.772 29.700 -0.069 0.000 0.755 234 E HN 0.291 nan 8.360 nan 0.000 0.453 235 K N 0.103 120.523 120.400 0.034 0.000 2.063 235 K HA -0.144 4.176 4.320 0.000 0.000 0.208 235 K C 1.918 178.670 176.600 0.253 0.000 1.048 235 K CA 1.160 57.526 56.287 0.132 0.000 0.928 235 K CB -0.167 32.438 32.500 0.175 0.000 0.713 235 K HN 0.035 nan 8.250 nan 0.000 0.442 236 F N 1.050 121.038 119.950 0.064 0.000 2.146 236 F HA -0.136 4.391 4.527 0.000 0.000 0.298 236 F C 2.498 178.375 175.800 0.128 0.000 1.096 236 F CA 1.041 59.137 58.000 0.159 0.000 1.275 236 F CB -0.865 38.330 39.000 0.324 0.000 1.008 236 F HN 0.017 nan 8.300 nan 0.000 0.480 237 A N -0.049 122.942 122.820 0.284 0.000 1.883 237 A HA -0.147 4.174 4.320 0.000 0.000 0.217 237 A C 2.442 180.089 177.584 0.105 0.000 1.186 237 A CA 2.113 54.252 52.037 0.170 0.000 0.624 237 A CB -1.388 17.686 19.000 0.123 0.000 0.822 237 A HN 0.317 nan 8.150 nan 0.000 0.444 238 A N -0.489 122.381 122.820 0.084 0.000 1.933 238 A HA 0.212 4.532 4.320 0.000 0.000 0.218 238 A C 2.328 179.933 177.584 0.035 0.000 1.175 238 A CA 1.904 53.971 52.037 0.049 0.000 0.628 238 A CB -0.780 18.241 19.000 0.036 0.000 0.814 238 A HN 1.139 nan 8.150 nan 0.000 0.444 239 A N -1.664 121.175 122.820 0.030 0.000 2.208 239 A HA 0.409 4.729 4.320 0.000 0.000 0.209 239 A C 1.720 179.297 177.584 -0.011 0.000 1.161 239 A CA 1.141 53.170 52.037 -0.013 0.000 0.782 239 A CB -0.984 17.974 19.000 -0.069 0.000 0.816 239 A HN 1.907 nan 8.150 nan 0.000 0.477 240 G N -0.170 108.647 108.800 0.028 0.000 2.221 240 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 240 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 240 G C 0.077 175.005 174.900 0.046 0.000 1.041 240 G CA 0.634 45.760 45.100 0.043 0.000 0.807 240 G HN 1.395 nan 8.290 nan 0.000 0.502 241 I N -4.528 116.071 120.570 0.049 0.000 3.108 241 I HA 0.983 5.153 4.170 0.000 0.000 0.312 241 I C -0.302 175.988 176.117 0.289 0.000 1.095 241 I CA -1.594 59.736 61.300 0.051 0.000 1.000 241 I CB 2.055 39.941 38.000 -0.190 0.000 1.229 241 I HN 0.010 nan 8.210 nan 0.000 0.454 242 E N 0.936 121.376 120.200 0.401 0.000 2.343 242 E HA 0.356 4.706 4.350 0.000 0.000 0.270 242 E C -2.032 174.970 176.600 0.671 0.000 0.895 242 E CA -0.793 55.928 56.400 0.535 0.000 0.767 242 E CB 2.885 32.767 29.700 0.304 0.000 1.248 242 E HN 0.567 nan 8.360 nan 0.000 0.440 243 Y N 2.406 122.846 120.300 0.233 0.000 2.335 243 Y HA 0.470 5.020 4.550 0.001 0.000 0.339 243 Y C -1.755 174.210 175.900 0.109 0.000 0.987 243 Y CA -1.455 56.653 58.100 0.014 0.000 1.140 243 Y CB 0.509 38.425 38.460 -0.907 0.000 1.173 243 Y HN 0.441 nan 8.280 nan 0.000 0.486 244 F N 8.802 128.501 119.950 -0.418 0.000 2.449 244 F HA 0.428 4.956 4.527 0.000 0.000 0.342 244 F C -2.056 173.372 175.800 -0.621 0.000 1.127 244 F CA -1.428 56.248 58.000 -0.540 0.000 0.975 244 F CB 0.597 39.275 39.000 -0.537 0.000 1.146 244 F HN 0.511 nan 8.300 nan 0.000 0.444 245 Y N 5.256 124.930 120.300 -1.043 0.000 2.377 245 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 245 Y C -0.277 175.015 175.900 -1.013 0.000 1.011 245 Y CA -0.071 57.527 58.100 -0.837 0.000 1.093 245 Y CB 1.648 39.849 38.460 -0.432 0.000 1.201 245 Y HN 0.819 nan 8.280 nan 0.000 0.455 246 T N 4.420 117.998 114.554 -1.627 0.000 2.626 246 T HA 0.503 4.853 4.350 0.000 0.000 0.299 246 T C -1.493 172.603 174.700 -1.007 0.000 1.181 246 T CA -0.740 60.692 62.100 -1.114 0.000 1.053 246 T CB 0.461 68.724 68.868 -1.008 0.000 1.566 246 T HN 0.605 nan 8.240 nan 0.000 0.486 247 L N 2.217 123.118 121.223 -0.536 0.000 2.399 247 L HA 0.465 4.805 4.340 0.000 0.000 0.266 247 L C 1.585 178.271 176.870 -0.307 0.000 1.114 247 L CA -0.539 54.081 54.840 -0.367 0.000 0.804 247 L CB 0.735 42.680 42.059 -0.189 0.000 1.146 247 L HN 0.677 nan 8.230 nan 0.000 0.451 248 I N 1.563 121.999 120.570 -0.224 0.000 2.264 248 I HA -0.276 3.894 4.170 0.000 0.000 0.248 248 I C 2.081 178.177 176.117 -0.035 0.000 1.111 248 I CA 1.725 62.965 61.300 -0.100 0.000 1.382 248 I CB -0.339 37.629 38.000 -0.053 0.000 1.060 248 I HN 0.829 nan 8.210 nan 0.000 0.418 249 D N -0.515 119.855 120.400 -0.050 0.000 2.144 249 D HA -0.257 4.383 4.640 0.000 0.000 0.200 249 D C 1.799 178.077 176.300 -0.037 0.000 0.978 249 D CA 1.460 55.446 54.000 -0.023 0.000 0.833 249 D CB -0.897 39.889 40.800 -0.024 0.000 0.961 249 D HN 0.474 nan 8.370 nan 0.000 0.470 250 D N 0.464 120.816 120.400 -0.080 0.000 2.117 250 D HA -0.132 4.508 4.640 0.000 0.000 0.197 250 D C 2.103 178.351 176.300 -0.086 0.000 0.987 250 D CA 0.825 54.773 54.000 -0.087 0.000 0.829 250 D CB -0.008 40.715 40.800 -0.128 0.000 0.961 250 D HN 0.053 nan 8.370 nan 0.000 0.460 251 V N -0.304 119.536 119.914 -0.124 0.000 2.358 251 V HA -0.157 3.963 4.120 0.000 0.000 0.246 251 V C 2.517 178.539 176.094 -0.120 0.000 1.047 251 V CA 1.382 63.603 62.300 -0.133 0.000 1.035 251 V CB -0.137 31.570 31.823 -0.195 0.000 0.658 251 V HN 0.198 nan 8.190 nan 0.000 0.452 252 V N 0.077 119.973 119.914 -0.029 0.000 2.407 252 V HA -0.232 3.888 4.120 0.000 0.000 0.248 252 V C 2.568 178.683 176.094 0.035 0.000 1.055 252 V CA 2.202 64.524 62.300 0.038 0.000 1.049 252 V CB -0.440 31.476 31.823 0.156 0.000 0.662 252 V HN 0.547 nan 8.190 nan 0.000 0.455 253 A N 0.034 122.866 122.820 0.020 0.000 1.865 253 A HA -0.277 4.043 4.320 0.000 0.000 0.217 253 A C 2.283 179.890 177.584 0.038 0.000 1.191 253 A CA 2.158 54.208 52.037 0.021 0.000 0.623 253 A CB -0.675 18.327 19.000 0.003 0.000 0.826 253 A HN 0.580 nan 8.150 nan 0.000 0.444 254 R N -1.424 119.102 120.500 0.042 0.000 2.105 254 R HA -0.101 4.240 4.340 0.000 0.000 0.239 254 R C 2.124 178.517 176.300 0.155 0.000 1.135 254 R CA 1.540 57.702 56.100 0.102 0.000 0.967 254 R CB -0.320 30.054 30.300 0.124 0.000 0.861 254 R HN 0.420 nan 8.270 nan 0.000 0.442 255 M N -0.265 119.396 119.600 0.102 0.000 2.279 255 M HA -0.076 4.404 4.480 0.000 0.000 0.264 255 M C 1.695 178.188 176.300 0.321 0.000 1.062 255 M CA 1.289 56.677 55.300 0.147 0.000 1.099 255 M CB -0.303 32.309 32.600 0.020 0.000 1.394 255 M HN 0.135 nan 8.290 nan 0.000 0.426 256 M N -0.901 118.796 119.600 0.163 0.000 2.659 256 M HA -0.047 4.433 4.480 0.000 0.000 0.243 256 M C 1.177 177.502 176.300 0.043 0.000 1.111 256 M CA 1.003 56.340 55.300 0.062 0.000 1.070 256 M CB -0.598 32.005 32.600 0.005 0.000 1.525 256 M HN 0.212 nan 8.290 nan 0.000 0.517 257 K N -1.298 119.171 120.400 0.115 0.000 2.491 257 K HA 0.117 4.437 4.320 0.000 0.000 0.211 257 K C 0.738 177.423 176.600 0.142 0.000 1.210 257 K CA 0.021 56.363 56.287 0.092 0.000 1.003 257 K CB 1.028 33.565 32.500 0.061 0.000 1.009 257 K HN 0.065 nan 8.250 nan 0.000 0.577 258 T N 1.599 116.279 114.554 0.210 0.000 2.926 258 T HA -0.023 4.328 4.350 0.000 0.000 0.307 258 T C 1.150 175.978 174.700 0.213 0.000 1.059 258 T CA 0.040 62.245 62.100 0.175 0.000 1.122 258 T CB 0.941 69.860 68.868 0.086 0.000 0.972 258 T HN 0.368 nan 8.240 nan 0.000 0.545 259 E N 2.565 122.837 120.200 0.119 0.000 2.418 259 E HA 0.316 4.666 4.350 0.000 0.000 0.197 259 E C 1.108 177.735 176.600 0.045 0.000 1.026 259 E CA 0.175 56.644 56.400 0.115 0.000 0.862 259 E CB -0.293 29.451 29.700 0.073 0.000 0.799 259 E HN 0.941 nan 8.360 nan 0.000 0.518 260 G N -0.053 108.691 108.800 -0.092 0.000 2.587 260 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 260 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 260 G C 0.683 175.468 174.900 -0.191 0.000 1.327 260 G CA -0.068 44.880 45.100 -0.253 0.000 0.898 260 G HN 1.111 nan 8.290 nan 0.000 0.551 261 G N -1.793 106.904 108.800 -0.171 0.000 2.141 261 G HA2 0.183 4.144 3.960 0.000 0.000 0.231 261 G HA3 0.183 4.144 3.960 0.000 0.000 0.231 261 G C 0.459 175.279 174.900 -0.134 0.000 0.984 261 G CA 1.611 46.644 45.100 -0.112 0.000 0.660 261 G HN 2.370 nan 8.290 nan 0.000 0.525 262 M N -0.681 118.773 119.600 -0.243 0.000 2.777 262 M HA 0.920 5.400 4.480 0.000 0.000 0.307 262 M C -0.538 175.711 176.300 -0.084 0.000 1.228 262 M CA -1.911 53.244 55.300 -0.242 0.000 0.871 262 M CB 1.350 33.532 32.600 -0.696 0.000 1.721 262 M HN 0.431 nan 8.290 nan 0.000 0.487 263 L N 2.539 123.804 121.223 0.069 0.000 2.265 263 L HA 0.429 4.770 4.340 0.000 0.000 0.288 263 L C -1.585 175.464 176.870 0.298 0.000 1.058 263 L CA 0.254 55.209 54.840 0.192 0.000 0.809 263 L CB 0.764 42.998 42.059 0.291 0.000 1.179 263 L HN 0.727 nan 8.230 nan 0.000 0.429 264 W N 7.153 128.497 121.300 0.072 0.000 2.295 264 W HA 0.650 5.310 4.660 0.000 0.000 0.333 264 W C -0.425 176.226 176.519 0.220 0.000 0.990 264 W CA -1.679 55.759 57.345 0.155 0.000 1.453 264 W CB 0.392 29.893 29.460 0.069 0.000 1.263 264 W HN 0.787 nan 8.180 nan 0.000 0.380 265 A N 4.812 127.993 122.820 0.601 0.000 2.450 265 A HA 0.514 4.834 4.320 0.000 0.000 0.255 265 A C -0.605 177.321 177.584 0.569 0.000 1.096 265 A CA 0.150 52.481 52.037 0.491 0.000 0.778 265 A CB 0.061 19.291 19.000 0.384 0.000 1.031 265 A HN 0.601 nan 8.150 nan 0.000 0.494 266 C N 2.719 122.276 119.300 0.428 0.000 2.609 266 C HA 0.439 4.899 4.460 0.000 0.000 0.313 266 C C 0.497 175.629 174.990 0.238 0.000 1.175 266 C CA -0.975 58.174 59.018 0.218 0.000 1.434 266 C CB 1.467 29.049 27.740 -0.264 0.000 2.005 266 C HN 1.016 nan 8.230 nan 0.000 0.471 267 K N 1.692 122.223 120.400 0.219 0.000 2.344 267 K HA -0.033 4.287 4.320 0.000 0.000 0.260 267 K C 1.277 177.857 176.600 -0.034 0.000 0.988 267 K CA 0.028 56.328 56.287 0.022 0.000 0.909 267 K CB 0.429 32.869 32.500 -0.099 0.000 0.968 267 K HN 0.639 nan 8.250 nan 0.000 0.505 268 N N 1.109 119.798 118.700 -0.018 0.000 2.011 268 N HA -0.267 4.474 4.740 0.000 0.000 0.199 268 N C 1.697 177.273 175.510 0.110 0.000 1.047 268 N CA 1.841 54.861 53.050 -0.052 0.000 0.863 268 N CB -0.430 38.040 38.487 -0.029 0.000 1.056 268 N HN 0.605 nan 8.380 nan 0.000 0.427 269 Y N 1.668 122.092 120.300 0.208 0.000 2.128 269 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 269 Y C 1.965 177.875 175.900 0.017 0.000 1.154 269 Y CA 2.088 60.308 58.100 0.200 0.000 1.149 269 Y CB -0.606 37.828 38.460 -0.043 0.000 0.976 269 Y HN 0.139 nan 8.280 nan 0.000 0.505 270 D N -0.360 119.987 120.400 -0.089 0.000 2.123 270 D HA -0.178 4.462 4.640 0.000 0.000 0.196 270 D C 2.313 178.412 176.300 -0.335 0.000 0.992 270 D CA 1.655 55.513 54.000 -0.237 0.000 0.833 270 D CB -0.821 39.908 40.800 -0.119 0.000 0.954 270 D HN 0.556 nan 8.370 nan 0.000 0.455 271 G N 0.486 109.123 108.800 -0.271 0.000 2.421 271 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 271 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 271 G C 1.428 176.175 174.900 -0.255 0.000 1.143 271 G CA 0.682 45.597 45.100 -0.309 0.000 0.784 271 G HN 0.145 nan 8.290 nan 0.000 0.541 272 D N 0.553 120.830 120.400 -0.205 0.000 2.087 272 D HA -0.134 4.506 4.640 0.000 0.000 0.192 272 D C 2.698 178.896 176.300 -0.169 0.000 0.993 272 D CA 1.304 55.221 54.000 -0.139 0.000 0.828 272 D CB -0.394 40.410 40.800 0.007 0.000 0.968 272 D HN 0.155 nan 8.370 nan 0.000 0.448 273 V N 0.587 120.327 119.914 -0.290 0.000 2.270 273 V HA -0.210 3.910 4.120 0.000 0.000 0.245 273 V C 2.544 178.533 176.094 -0.175 0.000 1.043 273 V CA 1.511 63.655 62.300 -0.259 0.000 1.014 273 V CB -0.427 31.144 31.823 -0.420 0.000 0.645 273 V HN 0.275 nan 8.190 nan 0.000 0.447 274 M N 0.875 120.327 119.600 -0.248 0.000 2.319 274 M HA -0.069 4.412 4.480 0.000 0.000 0.265 274 M C 2.509 178.721 176.300 -0.148 0.000 1.068 274 M CA 1.924 57.088 55.300 -0.226 0.000 1.118 274 M CB -1.459 30.780 32.600 -0.600 0.000 1.395 274 M HN 0.651 nan 8.290 nan 0.000 0.435 275 S N 0.137 115.736 115.700 -0.169 0.000 2.383 275 S HA -0.138 4.332 4.470 0.000 0.000 0.227 275 S C 1.456 176.066 174.600 0.016 0.000 1.026 275 S CA 1.311 59.468 58.200 -0.072 0.000 0.981 275 S CB -0.408 62.736 63.200 -0.094 0.000 0.818 275 S HN 0.315 nan 8.310 nan 0.000 0.472 276 D N 1.214 121.614 120.400 0.000 0.000 2.144 276 D HA -0.023 4.617 4.640 0.000 0.000 0.199 276 D C 1.859 178.206 176.300 0.079 0.000 0.984 276 D CA 1.138 55.162 54.000 0.039 0.000 0.834 276 D CB -0.363 40.447 40.800 0.017 0.000 0.955 276 D HN 0.438 nan 8.370 nan 0.000 0.465 277 M N 0.089 119.739 119.600 0.085 0.000 2.156 277 M HA -0.132 4.348 4.480 0.000 0.000 0.264 277 M C 1.792 178.241 176.300 0.249 0.000 1.067 277 M CA 1.019 56.401 55.300 0.138 0.000 1.131 277 M CB 0.164 32.850 32.600 0.143 0.000 1.368 277 M HN -0.124 nan 8.290 nan 0.000 0.416 278 V N 0.788 120.887 119.914 0.309 0.000 2.295 278 V HA -0.238 3.882 4.120 0.000 0.000 0.246 278 V C 2.674 179.045 176.094 0.461 0.000 1.049 278 V CA 1.885 64.465 62.300 0.465 0.000 1.024 278 V CB -1.514 30.517 31.823 0.346 0.000 0.648 278 V HN 0.622 nan 8.190 nan 0.000 0.447 279 A N -0.522 122.465 122.820 0.279 0.000 1.883 279 A HA -0.272 4.048 4.320 0.000 0.000 0.217 279 A C 2.576 180.296 177.584 0.227 0.000 1.186 279 A CA 2.452 54.628 52.037 0.232 0.000 0.624 279 A CB -0.948 18.134 19.000 0.138 0.000 0.822 279 A HN 0.478 nan 8.150 nan 0.000 0.444 280 S N -0.634 115.168 115.700 0.170 0.000 2.368 280 S HA -0.049 4.421 4.470 0.000 0.000 0.225 280 S C 2.156 176.824 174.600 0.114 0.000 1.030 280 S CA 1.631 59.899 58.200 0.114 0.000 0.999 280 S CB -0.472 62.772 63.200 0.073 0.000 0.844 280 S HN 0.829 nan 8.310 nan 0.000 0.459 281 A N 0.063 122.969 122.820 0.144 0.000 1.930 281 A HA 0.100 4.420 4.320 0.000 0.000 0.217 281 A C 1.834 179.449 177.584 0.052 0.000 1.175 281 A CA 1.180 53.226 52.037 0.014 0.000 0.627 281 A CB -0.927 18.000 19.000 -0.122 0.000 0.815 281 A HN 0.591 nan 8.150 nan 0.000 0.443 282 F N -0.763 119.349 119.950 0.270 0.000 2.293 282 F HA 0.159 4.686 4.527 0.000 0.000 0.300 282 F C 2.125 177.989 175.800 0.107 0.000 1.086 282 F CA 1.543 59.673 58.000 0.217 0.000 1.375 282 F CB 0.183 39.303 39.000 0.201 0.000 1.045 282 F HN 0.396 nan 8.300 nan 0.000 0.516 283 G N -2.257 106.674 108.800 0.219 0.000 4.018 283 G HA2 0.112 4.072 3.960 0.000 0.000 0.195 283 G HA3 0.112 4.072 3.960 0.000 0.000 0.195 283 G C -0.111 174.833 174.900 0.073 0.000 1.019 283 G CA 0.285 45.454 45.100 0.115 0.000 0.871 283 G HN 0.274 nan 8.290 nan 0.000 0.339 284 S N -0.881 114.868 115.700 0.082 0.000 2.543 284 S HA 0.502 4.972 4.470 0.000 0.000 0.274 284 S C 0.274 174.903 174.600 0.049 0.000 1.149 284 S CA -0.412 57.810 58.200 0.037 0.000 0.866 284 S CB 1.083 64.280 63.200 -0.006 0.000 1.111 284 S HN 0.395 nan 8.310 nan 0.000 0.457 285 L N 3.226 124.468 121.223 0.031 0.000 2.191 285 L HA 0.112 4.453 4.340 0.000 0.000 0.212 285 L C 2.641 179.553 176.870 0.069 0.000 1.103 285 L CA 2.368 57.244 54.840 0.060 0.000 0.769 285 L CB -0.961 41.138 42.059 0.067 0.000 0.908 285 L HN 0.868 nan 8.230 nan 0.000 0.438 286 A N -1.886 120.904 122.820 -0.050 0.000 2.167 286 A HA 0.002 4.322 4.320 0.000 0.000 0.214 286 A C 1.464 179.067 177.584 0.031 0.000 1.151 286 A CA 0.690 52.700 52.037 -0.044 0.000 0.735 286 A CB -0.273 18.613 19.000 -0.190 0.000 0.802 286 A HN 0.232 nan 8.150 nan 0.000 0.467 287 M N -0.430 119.175 119.600 0.008 0.000 3.252 287 M HA 0.491 4.971 4.480 0.000 0.000 0.252 287 M C -0.623 175.660 176.300 -0.029 0.000 1.162 287 M CA 0.328 55.607 55.300 -0.035 0.000 1.063 287 M CB -0.300 32.291 32.600 -0.014 0.000 1.238 287 M HN 0.359 nan 8.290 nan 0.000 0.564 288 M N 0.839 120.439 119.600 -0.001 0.000 2.322 288 M HA 0.361 4.841 4.480 0.000 0.000 0.286 288 M C -0.485 175.849 176.300 0.057 0.000 1.111 288 M CA -0.112 55.201 55.300 0.022 0.000 0.941 288 M CB 2.011 34.650 32.600 0.066 0.000 1.671 288 M HN 0.297 nan 8.290 nan 0.000 0.470 289 S N 2.067 117.809 115.700 0.070 0.000 2.672 289 S HA 0.896 5.366 4.470 0.000 0.000 0.276 289 S C -0.412 174.278 174.600 0.150 0.000 1.207 289 S CA -0.626 57.673 58.200 0.165 0.000 1.002 289 S CB 1.681 65.027 63.200 0.244 0.000 0.998 289 S HN 0.791 nan 8.310 nan 0.000 0.542 290 S N 0.353 116.157 115.700 0.172 0.000 2.649 290 S HA 0.538 5.008 4.470 0.000 0.000 0.274 290 S C -1.653 172.996 174.600 0.082 0.000 1.176 290 S CA -0.603 57.660 58.200 0.106 0.000 0.988 290 S CB 1.079 64.312 63.200 0.054 0.000 1.071 290 S HN 1.207 nan 8.310 nan 0.000 0.478 291 V N 6.451 126.387 119.914 0.036 0.000 2.525 291 V HA 0.663 4.783 4.120 0.000 0.000 0.299 291 V C -0.940 175.129 176.094 -0.042 0.000 1.034 291 V CA -0.871 61.333 62.300 -0.159 0.000 0.863 291 V CB 1.609 33.228 31.823 -0.340 0.000 0.999 291 V HN 0.899 nan 8.190 nan 0.000 0.423 292 L N 8.133 129.301 121.223 -0.092 0.000 2.315 292 L HA 0.535 4.875 4.340 0.000 0.000 0.283 292 L C -0.483 176.375 176.870 -0.020 0.000 1.089 292 L CA 0.583 55.390 54.840 -0.056 0.000 0.833 292 L CB 1.242 43.262 42.059 -0.065 0.000 1.170 292 L HN 0.500 nan 8.230 nan 0.000 0.442 293 V N 5.312 125.240 119.914 0.024 0.000 2.333 293 V HA 0.396 4.516 4.120 0.000 0.000 0.274 293 V C 0.367 176.359 176.094 -0.170 0.000 1.028 293 V CA -0.297 61.965 62.300 -0.063 0.000 0.851 293 V CB 0.969 32.944 31.823 0.254 0.000 1.000 293 V HN 0.904 nan 8.190 nan 0.000 0.456 294 S N 7.171 122.678 115.700 -0.323 0.000 2.585 294 S HA 0.492 4.962 4.470 0.000 0.000 0.277 294 S C -1.189 173.186 174.600 -0.374 0.000 1.241 294 S CA -1.440 56.626 58.200 -0.225 0.000 1.041 294 S CB 1.706 64.860 63.200 -0.077 0.000 0.987 294 S HN 0.590 nan 8.310 nan 0.000 0.512 295 P HA 0.023 nan 4.420 nan 0.000 0.233 295 P C 0.131 176.898 177.300 -0.887 0.000 1.167 295 P CA 0.797 63.420 63.100 -0.796 0.000 0.770 295 P CB -0.212 30.615 31.700 -1.456 0.000 0.837 296 Y N -0.448 119.509 120.300 -0.572 0.000 2.466 296 Y HA 0.400 4.950 4.550 -0.000 0.000 0.272 296 Y C 1.864 177.202 175.900 -0.937 0.000 1.169 296 Y CA 0.529 58.208 58.100 -0.703 0.000 1.285 296 Y CB -0.397 37.639 38.460 -0.707 0.000 1.078 296 Y HN 0.059 nan 8.280 nan 0.000 0.523 297 G N -1.199 107.203 108.800 -0.665 0.000 2.134 297 G HA2 -0.262 3.698 3.960 0.000 0.000 0.209 297 G HA3 -0.262 3.698 3.960 0.000 0.000 0.209 297 G C -0.439 174.202 174.900 -0.432 0.000 0.993 297 G CA -0.504 44.311 45.100 -0.475 0.000 0.669 297 G HN 0.219 nan 8.290 nan 0.000 0.519 298 Y N -0.694 119.445 120.300 -0.268 0.000 2.432 298 Y HA 0.827 5.377 4.550 -0.000 0.000 0.322 298 Y C 0.364 175.979 175.900 -0.476 0.000 1.246 298 Y CA -2.067 55.925 58.100 -0.178 0.000 1.268 298 Y CB 0.797 39.229 38.460 -0.047 0.000 1.276 298 Y HN 0.045 nan 8.280 nan 0.000 0.499 299 F N 0.115 120.206 119.950 0.235 0.000 2.569 299 F HA 0.395 4.922 4.527 0.000 0.000 0.312 299 F C -0.374 175.463 175.800 0.062 0.000 1.109 299 F CA -1.054 57.004 58.000 0.097 0.000 0.919 299 F CB 2.148 41.244 39.000 0.161 0.000 1.211 299 F HN 0.377 nan 8.300 nan 0.000 0.446 300 E N 3.153 123.400 120.200 0.078 0.000 2.255 300 E HA 0.275 4.625 4.350 0.000 0.000 0.256 300 E C -1.978 174.580 176.600 -0.069 0.000 0.887 300 E CA -0.571 55.862 56.400 0.055 0.000 0.782 300 E CB 1.190 30.900 29.700 0.016 0.000 1.214 300 E HN 0.600 nan 8.360 nan 0.000 0.417 301 Y N 2.580 122.933 120.300 0.088 0.000 2.320 301 Y HA 0.245 4.796 4.550 0.000 0.000 0.334 301 Y C 0.625 176.547 175.900 0.036 0.000 1.055 301 Y CA -0.349 57.797 58.100 0.078 0.000 1.143 301 Y CB 1.200 39.700 38.460 0.065 0.000 1.193 301 Y HN 0.460 nan 8.280 nan 0.000 0.477 302 E N 0.959 121.246 120.200 0.145 0.000 2.416 302 E HA 0.852 5.202 4.350 0.000 0.000 0.273 302 E C -1.580 175.068 176.600 0.079 0.000 0.935 302 E CA -1.591 54.853 56.400 0.075 0.000 0.784 302 E CB 1.838 31.532 29.700 -0.010 0.000 1.301 302 E HN 0.562 nan 8.360 nan 0.000 0.454 303 A N 1.213 124.042 122.820 0.016 0.000 2.415 303 A HA 0.550 4.870 4.320 0.000 0.000 0.309 303 A C 0.179 177.591 177.584 -0.285 0.000 1.356 303 A CA -0.116 51.852 52.037 -0.115 0.000 0.998 303 A CB -0.203 18.707 19.000 -0.151 0.000 1.145 303 A HN 0.630 nan 8.150 nan 0.000 0.545 304 A N 4.042 126.781 122.820 -0.135 0.000 3.091 304 A HA 0.579 4.899 4.320 0.000 0.000 0.264 304 A C 0.177 177.772 177.584 0.020 0.000 1.673 304 A CA -0.039 51.958 52.037 -0.067 0.000 1.362 304 A CB -0.904 18.095 19.000 -0.001 0.000 1.137 304 A HN 1.286 nan 8.150 nan 0.000 0.617 305 H N -2.558 116.524 119.070 0.021 0.000 2.883 305 H HA 0.704 5.260 4.556 0.000 0.000 0.277 305 H C 0.234 175.564 175.328 0.003 0.000 1.451 305 H CA -0.400 55.657 56.048 0.016 0.000 1.157 305 H CB 0.208 29.987 29.762 0.027 0.000 1.851 305 H HN 0.332 nan 8.280 nan 0.000 0.566 306 G N -1.268 107.706 108.800 0.289 0.000 2.588 306 G HA2 0.378 4.338 3.960 0.000 0.000 0.281 306 G HA3 0.378 4.338 3.960 0.000 0.000 0.281 306 G C 0.645 175.661 174.900 0.193 0.000 1.236 306 G CA -0.210 44.981 45.100 0.152 0.000 0.969 306 G HN 1.045 nan 8.290 nan 0.000 0.504 307 T N -3.193 111.407 114.554 0.075 0.000 3.086 307 T HA 0.196 4.546 4.350 0.000 0.000 0.250 307 T C 0.655 175.388 174.700 0.055 0.000 1.074 307 T CA 0.492 62.621 62.100 0.047 0.000 0.988 307 T CB -0.139 68.710 68.868 -0.032 0.000 0.988 307 T HN 1.404 nan 8.240 nan 0.000 0.530 308 V N 1.228 121.164 119.914 0.037 0.000 6.216 308 V HA -0.298 3.822 4.120 0.000 0.000 0.313 308 V C 1.575 177.718 176.094 0.083 0.000 0.538 308 V CA 0.880 63.170 62.300 -0.016 0.000 0.645 308 V CB -3.302 28.474 31.823 -0.078 0.000 0.287 308 V HN 0.719 nan 8.190 nan 0.000 0.833 309 Q N 1.583 121.431 119.800 0.081 0.000 2.082 309 Q HA -0.304 4.036 4.340 0.000 0.000 0.211 309 Q C 2.211 178.309 176.000 0.164 0.000 1.002 309 Q CA 2.712 58.606 55.803 0.152 0.000 0.868 309 Q CB 0.023 28.774 28.738 0.022 0.000 0.931 309 Q HN 0.854 nan 8.270 nan 0.000 0.414 310 R N -0.977 119.555 120.500 0.052 0.000 2.083 310 R HA -0.192 4.148 4.340 0.000 0.000 0.237 310 R C 2.102 178.589 176.300 0.310 0.000 1.137 310 R CA 2.074 58.232 56.100 0.096 0.000 0.951 310 R CB -0.341 29.995 30.300 0.060 0.000 0.851 310 R HN 0.577 nan 8.270 nan 0.000 0.434 311 H N -1.806 117.364 119.070 0.167 0.000 2.357 311 H HA -0.180 4.376 4.556 0.000 0.000 0.301 311 H C 1.875 177.385 175.328 0.303 0.000 1.082 311 H CA 1.202 57.369 56.048 0.197 0.000 1.342 311 H CB -0.126 29.730 29.762 0.157 0.000 1.389 311 H HN 0.275 nan 8.280 nan 0.000 0.511 312 Y N 1.081 121.590 120.300 0.347 0.000 2.165 312 Y HA -0.339 4.211 4.550 0.000 0.000 0.286 312 Y C 1.894 178.026 175.900 0.386 0.000 1.155 312 Y CA 1.320 59.624 58.100 0.340 0.000 1.164 312 Y CB -0.683 37.974 38.460 0.328 0.000 0.978 312 Y HN 0.132 nan 8.280 nan 0.000 0.513 313 Y N 0.620 120.981 120.300 0.101 0.000 2.200 313 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 313 Y C 2.600 178.494 175.900 -0.009 0.000 1.137 313 Y CA 1.642 59.723 58.100 -0.032 0.000 1.163 313 Y CB -0.972 37.511 38.460 0.038 0.000 0.988 313 Y HN 0.254 nan 8.280 nan 0.000 0.518 314 Q N -1.188 118.747 119.800 0.225 0.000 2.030 314 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 314 Q C 2.076 178.127 176.000 0.086 0.000 0.986 314 Q CA 2.010 57.892 55.803 0.131 0.000 0.843 314 Q CB -0.501 28.312 28.738 0.124 0.000 0.904 314 Q HN 0.578 nan 8.270 nan 0.000 0.420 315 H N 0.660 119.762 119.070 0.053 0.000 2.319 315 H HA -0.121 4.435 4.556 0.000 0.000 0.297 315 H C 1.752 177.059 175.328 -0.036 0.000 1.097 315 H CA 1.716 57.785 56.048 0.035 0.000 1.285 315 H CB -0.195 29.633 29.762 0.111 0.000 1.368 315 H HN 0.138 nan 8.280 nan 0.000 0.495 316 L N 0.023 121.158 121.223 -0.147 0.000 2.265 316 L HA -0.131 4.209 4.340 0.000 0.000 0.215 316 L C 1.853 178.603 176.870 -0.199 0.000 1.117 316 L CA 1.264 55.957 54.840 -0.245 0.000 0.782 316 L CB -0.241 41.598 42.059 -0.367 0.000 0.914 316 L HN 0.278 nan 8.230 nan 0.000 0.441 317 K N 0.120 120.436 120.400 -0.140 0.000 2.417 317 K HA 0.156 4.476 4.320 0.000 0.000 0.196 317 K C 1.070 177.612 176.600 -0.096 0.000 1.023 317 K CA 0.544 56.773 56.287 -0.097 0.000 1.122 317 K CB 0.373 32.844 32.500 -0.048 0.000 0.850 317 K HN 0.350 nan 8.250 nan 0.000 0.521 318 G N 2.241 110.949 108.800 -0.153 0.000 2.147 318 G HA2 -0.272 3.689 3.960 0.000 0.000 0.244 318 G HA3 -0.272 3.689 3.960 0.000 0.000 0.244 318 G C -0.526 174.329 174.900 -0.074 0.000 1.005 318 G CA 0.044 45.062 45.100 -0.137 0.000 0.713 318 G HN 0.423 nan 8.290 nan 0.000 0.515 319 E N 0.316 120.487 120.200 -0.048 0.000 2.191 319 E HA 0.560 4.910 4.350 0.000 0.000 0.278 319 E C 0.545 177.164 176.600 0.031 0.000 0.972 319 E CA -1.068 55.330 56.400 -0.004 0.000 0.804 319 E CB 1.118 30.823 29.700 0.007 0.000 1.110 319 E HN 0.092 nan 8.360 nan 0.000 0.394 320 R N 1.256 121.776 120.500 0.033 0.000 2.641 320 R HA 0.252 4.592 4.340 0.000 0.000 0.269 320 R C 0.315 176.618 176.300 0.006 0.000 1.074 320 R CA -0.025 56.108 56.100 0.054 0.000 1.133 320 R CB 0.768 31.098 30.300 0.050 0.000 1.029 320 R HN 0.753 nan 8.270 nan 0.000 0.488 321 T N -3.153 111.395 114.554 -0.010 0.000 2.907 321 T HA 0.302 4.653 4.350 0.000 0.000 0.290 321 T C 0.562 175.174 174.700 -0.147 0.000 1.066 321 T CA -0.692 61.301 62.100 -0.178 0.000 1.012 321 T CB 1.566 70.307 68.868 -0.211 0.000 1.184 321 T HN 0.413 nan 8.240 nan 0.000 0.522 322 S N -0.390 115.147 115.700 -0.272 0.000 2.582 322 S HA 0.229 4.699 4.470 0.000 0.000 0.234 322 S C 0.450 175.091 174.600 0.069 0.000 0.961 322 S CA -0.630 57.531 58.200 -0.064 0.000 0.953 322 S CB -0.838 62.345 63.200 -0.028 0.000 0.800 322 S HN 0.832 nan 8.310 nan 0.000 0.471 323 T N 4.306 118.950 114.554 0.151 0.000 2.871 323 T HA 0.067 4.417 4.350 0.000 0.000 0.296 323 T C 0.055 174.806 174.700 0.085 0.000 0.998 323 T CA -0.024 62.229 62.100 0.256 0.000 1.162 323 T CB 0.021 69.070 68.868 0.303 0.000 0.947 323 T HN 0.370 nan 8.240 nan 0.000 0.536 324 N N 4.574 123.283 118.700 0.015 0.000 2.406 324 N HA 0.159 4.899 4.740 0.000 0.000 0.251 324 N C -1.535 173.994 175.510 0.032 0.000 1.069 324 N CA -2.249 50.762 53.050 -0.065 0.000 0.947 324 N CB 1.221 39.643 38.487 -0.109 0.000 1.111 324 N HN 0.310 nan 8.380 nan 0.000 0.497 325 P HA 0.057 nan 4.420 nan 0.000 0.262 325 P C 1.064 178.549 177.300 0.309 0.000 1.304 325 P CA 0.011 63.266 63.100 0.258 0.000 0.859 325 P CB 0.594 32.479 31.700 0.309 0.000 1.310 326 V N 1.248 121.306 119.914 0.239 0.000 2.332 326 V HA -0.247 3.873 4.120 0.000 0.000 0.248 326 V C 2.775 179.048 176.094 0.298 0.000 1.055 326 V CA 2.376 64.843 62.300 0.278 0.000 1.038 326 V CB -1.447 30.451 31.823 0.126 0.000 0.651 326 V HN 0.158 nan 8.190 nan 0.000 0.450 327 A N -0.339 122.645 122.820 0.273 0.000 1.933 327 A HA -0.137 4.183 4.320 0.000 0.000 0.218 327 A C 2.200 180.013 177.584 0.381 0.000 1.175 327 A CA 1.637 53.862 52.037 0.314 0.000 0.628 327 A CB -0.488 18.742 19.000 0.383 0.000 0.814 327 A HN 0.520 nan 8.150 nan 0.000 0.444 328 L N -0.684 120.798 121.223 0.432 0.000 2.017 328 L HA -0.205 4.135 4.340 0.000 0.000 0.208 328 L C 2.494 179.659 176.870 0.491 0.000 1.073 328 L CA 1.423 56.562 54.840 0.499 0.000 0.745 328 L CB -0.611 41.770 42.059 0.537 0.000 0.894 328 L HN 0.375 nan 8.230 nan 0.000 0.432 329 I N -1.444 119.383 120.570 0.430 0.000 2.142 329 I HA -0.324 3.846 4.170 0.000 0.000 0.240 329 I C 2.386 178.723 176.117 0.367 0.000 1.078 329 I CA 1.495 63.017 61.300 0.370 0.000 1.343 329 I CB -0.378 37.824 38.000 0.337 0.000 1.046 329 I HN 0.118 nan 8.210 nan 0.000 0.405 330 Y N 0.830 121.255 120.300 0.208 0.000 2.403 330 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 330 Y C 2.494 178.499 175.900 0.176 0.000 1.143 330 Y CA 0.836 59.037 58.100 0.168 0.000 1.257 330 Y CB -0.740 37.813 38.460 0.156 0.000 0.984 330 Y HN 0.137 nan 8.280 nan 0.000 0.550 331 A N -1.102 121.922 122.820 0.340 0.000 1.898 331 A HA -0.180 4.141 4.320 0.000 0.000 0.216 331 A C 1.943 179.572 177.584 0.075 0.000 1.181 331 A CA 1.346 53.525 52.037 0.237 0.000 0.620 331 A CB -1.150 17.985 19.000 0.225 0.000 0.819 331 A HN 0.603 nan 8.150 nan 0.000 0.442 332 W N 0.727 122.046 121.300 0.032 0.000 2.379 332 W HA -0.157 4.503 4.660 0.000 0.000 0.307 332 W C 2.974 179.425 176.519 -0.113 0.000 1.200 332 W CA 2.332 59.633 57.345 -0.073 0.000 1.297 332 W CB -0.596 28.784 29.460 -0.133 0.000 1.140 332 W HN 0.487 nan 8.180 nan 0.000 0.507 333 T N -2.947 111.679 114.554 0.121 0.000 2.788 333 T HA -0.075 4.275 4.350 0.000 0.000 0.268 333 T C 1.987 176.584 174.700 -0.172 0.000 1.044 333 T CA 1.444 63.520 62.100 -0.039 0.000 1.139 333 T CB -1.200 67.550 68.868 -0.196 0.000 0.867 333 T HN 0.185 nan 8.240 nan 0.000 0.454 334 G N 1.319 109.978 108.800 -0.236 0.000 2.421 334 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 334 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 334 G C 1.925 176.083 174.900 -1.237 0.000 1.171 334 G CA 0.842 45.620 45.100 -0.537 0.000 0.775 334 G HN 0.747 nan 8.290 nan 0.000 0.543 335 A N 0.359 122.536 122.820 -1.072 0.000 1.898 335 A HA 0.187 4.507 4.320 0.000 0.000 0.216 335 A C 2.428 179.815 177.584 -0.327 0.000 1.181 335 A CA 1.073 52.652 52.037 -0.764 0.000 0.620 335 A CB -0.347 18.494 19.000 -0.266 0.000 0.819 335 A HN 0.342 nan 8.150 nan 0.000 0.442 336 L N -1.051 120.070 121.223 -0.170 0.000 2.093 336 L HA -0.134 4.206 4.340 0.000 0.000 0.208 336 L C 2.778 179.599 176.870 -0.083 0.000 1.085 336 L CA 1.504 56.316 54.840 -0.047 0.000 0.755 336 L CB -0.428 41.666 42.059 0.059 0.000 0.904 336 L HN 0.465 nan 8.230 nan 0.000 0.435 337 R N 0.782 121.197 120.500 -0.141 0.000 2.081 337 R HA -0.241 4.099 4.340 0.000 0.000 0.235 337 R C 2.333 178.552 176.300 -0.135 0.000 1.131 337 R CA 1.846 57.873 56.100 -0.121 0.000 0.960 337 R CB -0.038 30.181 30.300 -0.135 0.000 0.856 337 R HN 0.046 nan 8.270 nan 0.000 0.436 338 K N 0.626 120.898 120.400 -0.214 0.000 2.097 338 K HA -0.151 4.169 4.320 0.000 0.000 0.205 338 K C 2.085 178.629 176.600 -0.095 0.000 1.050 338 K CA 1.469 57.639 56.287 -0.195 0.000 0.938 338 K CB -0.241 32.108 32.500 -0.252 0.000 0.718 338 K HN -0.011 nan 8.250 nan 0.000 0.442 339 R N -0.020 120.448 120.500 -0.053 0.000 2.091 339 R HA -0.038 4.302 4.340 0.000 0.000 0.238 339 R C 2.184 178.488 176.300 0.007 0.000 1.136 339 R CA 2.160 58.267 56.100 0.011 0.000 0.959 339 R CB -1.183 29.128 30.300 0.019 0.000 0.856 339 R HN 0.390 nan 8.270 nan 0.000 0.437 340 G N -0.462 108.328 108.800 -0.016 0.000 2.421 340 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 340 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 340 G C 1.186 176.080 174.900 -0.010 0.000 1.143 340 G CA 0.557 45.652 45.100 -0.009 0.000 0.784 340 G HN 0.432 nan 8.290 nan 0.000 0.541 341 E N 0.055 120.239 120.200 -0.027 0.000 2.031 341 E HA -0.046 4.304 4.350 0.000 0.000 0.193 341 E C 2.545 179.147 176.600 0.003 0.000 0.994 341 E CA 0.654 57.039 56.400 -0.024 0.000 0.800 341 E CB -0.195 29.471 29.700 -0.056 0.000 0.752 341 E HN 0.360 nan 8.360 nan 0.000 0.447 342 L N 0.995 122.227 121.223 0.015 0.000 2.083 342 L HA -0.183 4.157 4.340 0.000 0.000 0.209 342 L C 1.652 178.556 176.870 0.055 0.000 1.083 342 L CA 0.851 55.725 54.840 0.056 0.000 0.752 342 L CB -0.193 41.924 42.059 0.097 0.000 0.899 342 L HN 0.063 nan 8.230 nan 0.000 0.433 343 D N -0.122 120.305 120.400 0.044 0.000 2.349 343 D HA 0.064 4.704 4.640 0.000 0.000 0.215 343 D C 1.363 177.681 176.300 0.029 0.000 1.016 343 D CA 0.877 54.903 54.000 0.043 0.000 0.870 343 D CB 0.261 41.085 40.800 0.040 0.000 0.917 343 D HN 0.321 nan 8.370 nan 0.000 0.524 344 G N 1.871 110.684 108.800 0.021 0.000 2.295 344 G HA2 -0.251 3.709 3.960 0.000 0.000 0.287 344 G HA3 -0.251 3.709 3.960 0.000 0.000 0.287 344 G C 0.394 175.300 174.900 0.010 0.000 1.055 344 G CA 0.753 45.862 45.100 0.014 0.000 0.922 344 G HN 0.369 nan 8.290 nan 0.000 0.503 345 T N -1.913 112.645 114.554 0.007 0.000 3.332 345 T HA 0.643 4.993 4.350 0.000 0.000 0.385 345 T C -0.805 173.896 174.700 0.001 0.000 1.695 345 T CA -1.004 61.098 62.100 0.003 0.000 1.397 345 T CB 2.110 70.979 68.868 0.002 0.000 1.100 345 T HN 0.087 nan 8.240 nan 0.000 0.669 346 P HA -0.031 nan 4.420 nan 0.000 0.222 346 P C 0.617 177.922 177.300 0.007 0.000 1.147 346 P CA 0.783 63.883 63.100 -0.000 0.000 0.790 346 P CB 0.284 31.983 31.700 -0.002 0.000 0.780 347 D N -0.324 120.083 120.400 0.011 0.000 2.144 347 D HA -0.119 4.521 4.640 0.000 0.000 0.199 347 D C 1.917 178.246 176.300 0.049 0.000 0.984 347 D CA 0.626 54.640 54.000 0.024 0.000 0.834 347 D CB -0.807 40.002 40.800 0.015 0.000 0.955 347 D HN 0.070 nan 8.370 nan 0.000 0.465 348 L N 0.502 121.741 121.223 0.027 0.000 2.017 348 L HA -0.159 4.181 4.340 0.000 0.000 0.208 348 L C 2.110 179.025 176.870 0.074 0.000 1.073 348 L CA 1.558 56.421 54.840 0.037 0.000 0.745 348 L CB -0.635 41.424 42.059 0.000 0.000 0.894 348 L HN 0.101 nan 8.230 nan 0.000 0.432 349 C N -0.476 118.840 119.300 0.027 0.000 2.413 349 C HA -0.172 4.288 4.460 0.000 0.000 0.276 349 C C 2.983 177.976 174.990 0.004 0.000 1.236 349 C CA 0.698 59.717 59.018 0.002 0.000 1.735 349 C CB -1.839 25.890 27.740 -0.019 0.000 2.031 349 C HN 0.707 nan 8.230 nan 0.000 0.474 350 A N -0.110 122.721 122.820 0.017 0.000 1.902 350 A HA -0.178 4.142 4.320 0.000 0.000 0.217 350 A C 1.952 179.529 177.584 -0.011 0.000 1.181 350 A CA 1.733 53.768 52.037 -0.004 0.000 0.623 350 A CB -0.854 18.149 19.000 0.005 0.000 0.818 350 A HN 0.566 nan 8.150 nan 0.000 0.443 351 F N 0.636 120.532 119.950 -0.090 0.000 2.095 351 F HA -0.266 4.261 4.527 0.000 0.000 0.298 351 F C 2.481 178.200 175.800 -0.135 0.000 1.104 351 F CA 1.835 59.764 58.000 -0.117 0.000 1.232 351 F CB -0.693 38.249 39.000 -0.097 0.000 0.987 351 F HN 0.312 nan 8.300 nan 0.000 0.475 352 C N 0.893 120.205 119.300 0.020 0.000 2.398 352 C HA -0.228 4.232 4.460 0.000 0.000 0.276 352 C C 2.491 177.337 174.990 -0.241 0.000 1.222 352 C CA 1.320 60.267 59.018 -0.118 0.000 1.746 352 C CB -1.253 26.462 27.740 -0.041 0.000 2.039 352 C HN 0.529 nan 8.230 nan 0.000 0.470 353 D N 0.906 121.199 120.400 -0.178 0.000 2.116 353 D HA -0.104 4.536 4.640 0.000 0.000 0.193 353 D C 2.305 178.471 176.300 -0.223 0.000 0.998 353 D CA 1.654 55.552 54.000 -0.170 0.000 0.836 353 D CB -0.535 40.198 40.800 -0.111 0.000 0.951 353 D HN 0.442 nan 8.370 nan 0.000 0.449 354 S N 0.402 115.926 115.700 -0.294 0.000 2.356 354 S HA -0.126 4.344 4.470 0.000 0.000 0.223 354 S C 1.847 176.204 174.600 -0.405 0.000 1.032 354 S CA 0.429 58.425 58.200 -0.339 0.000 1.005 354 S CB -0.262 62.694 63.200 -0.406 0.000 0.867 354 S HN 0.163 nan 8.310 nan 0.000 0.449 355 L N 2.125 123.001 121.223 -0.578 0.000 2.056 355 L HA -0.011 4.330 4.340 0.000 0.000 0.207 355 L C 2.008 178.695 176.870 -0.304 0.000 1.078 355 L CA 1.724 56.265 54.840 -0.498 0.000 0.749 355 L CB -0.874 40.830 42.059 -0.592 0.000 0.901 355 L HN 0.247 nan 8.230 nan 0.000 0.433 356 E N -0.244 119.751 120.200 -0.342 0.000 2.058 356 E HA -0.233 4.117 4.350 0.000 0.000 0.194 356 E C 2.178 178.751 176.600 -0.044 0.000 0.997 356 E CA 1.254 57.467 56.400 -0.313 0.000 0.801 356 E CB -0.354 29.046 29.700 -0.500 0.000 0.746 356 E HN 0.646 nan 8.360 nan 0.000 0.450 357 A N 1.194 123.959 122.820 -0.091 0.000 1.908 357 A HA -0.187 4.133 4.320 0.000 0.000 0.218 357 A C 2.186 179.748 177.584 -0.037 0.000 1.181 357 A CA 1.148 53.159 52.037 -0.043 0.000 0.627 357 A CB -0.594 18.360 19.000 -0.077 0.000 0.818 357 A HN 0.155 nan 8.150 nan 0.000 0.445 358 I N -0.503 120.010 120.570 -0.096 0.000 2.226 358 I HA -0.221 3.950 4.170 0.000 0.000 0.245 358 I C 2.583 178.675 176.117 -0.043 0.000 1.100 358 I CA 1.697 62.936 61.300 -0.101 0.000 1.374 358 I CB -0.432 37.458 38.000 -0.184 0.000 1.057 358 I HN 0.285 nan 8.210 nan 0.000 0.413 359 T N 1.252 115.811 114.554 0.009 0.000 2.674 359 T HA -0.135 4.215 4.350 0.000 0.000 0.265 359 T C 1.948 176.761 174.700 0.188 0.000 1.039 359 T CA 1.228 63.405 62.100 0.128 0.000 1.150 359 T CB -0.108 68.929 68.868 0.282 0.000 0.864 359 T HN 0.114 nan 8.240 nan 0.000 0.427 360 I N 1.473 122.144 120.570 0.168 0.000 2.179 360 I HA -0.100 4.070 4.170 0.000 0.000 0.242 360 I C 2.452 178.636 176.117 0.112 0.000 1.088 360 I CA 1.404 62.790 61.300 0.143 0.000 1.357 360 I CB -1.272 36.803 38.000 0.124 0.000 1.051 360 I HN 0.388 nan 8.210 nan 0.000 0.409 361 E N -0.052 120.193 120.200 0.074 0.000 2.085 361 E HA -0.262 4.088 4.350 0.000 0.000 0.194 361 E C 2.378 179.031 176.600 0.088 0.000 0.994 361 E CA 1.619 58.054 56.400 0.058 0.000 0.801 361 E CB -0.226 29.482 29.700 0.013 0.000 0.743 361 E HN 0.502 nan 8.360 nan 0.000 0.453 362 C N 0.514 119.868 119.300 0.089 0.000 2.436 362 C HA -0.145 4.315 4.460 0.000 0.000 0.277 362 C C 2.545 177.698 174.990 0.272 0.000 1.241 362 C CA 0.699 59.799 59.018 0.136 0.000 1.721 362 C CB -0.871 26.901 27.740 0.052 0.000 2.043 362 C HN 0.366 nan 8.230 nan 0.000 0.472 363 I N 0.471 121.206 120.570 0.275 0.000 2.226 363 I HA -0.179 3.991 4.170 0.000 0.000 0.245 363 I C 2.569 178.785 176.117 0.165 0.000 1.100 363 I CA 1.818 63.266 61.300 0.246 0.000 1.374 363 I CB -0.673 37.451 38.000 0.207 0.000 1.057 363 I HN 0.460 nan 8.210 nan 0.000 0.413 364 E N 0.302 120.586 120.200 0.140 0.000 2.204 364 E HA -0.130 4.220 4.350 0.000 0.000 0.194 364 E C 2.105 178.772 176.600 0.111 0.000 0.989 364 E CA 0.963 57.426 56.400 0.105 0.000 0.824 364 E CB 0.010 29.762 29.700 0.087 0.000 0.756 364 E HN 0.326 nan 8.360 nan 0.000 0.477 365 S N -0.807 114.991 115.700 0.162 0.000 2.561 365 S HA 0.057 4.527 4.470 0.000 0.000 0.225 365 S C 1.234 175.955 174.600 0.202 0.000 0.977 365 S CA 0.651 58.979 58.200 0.214 0.000 0.926 365 S CB 0.532 63.900 63.200 0.281 0.000 0.769 365 S HN 0.522 nan 8.310 nan 0.000 0.533 366 G N 0.380 109.246 108.800 0.109 0.000 2.148 366 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 366 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 366 G C -0.380 174.310 174.900 -0.350 0.000 0.993 366 G CA -0.544 44.478 45.100 -0.131 0.000 0.661 366 G HN 0.471 nan 8.290 nan 0.000 0.518 367 Y N 0.774 121.138 120.300 0.107 0.000 2.388 367 Y HA 0.754 5.305 4.550 0.000 0.000 0.328 367 Y C 0.659 176.711 175.900 0.253 0.000 0.963 367 Y CA -0.530 57.659 58.100 0.148 0.000 1.240 367 Y CB 1.086 39.622 38.460 0.128 0.000 1.118 367 Y HN 0.485 nan 8.280 nan 0.000 0.484 368 M N 0.085 119.840 119.600 0.259 0.000 2.773 368 M HA 0.603 5.083 4.480 0.000 0.000 0.270 368 M C -0.988 175.287 176.300 -0.041 0.000 1.238 368 M CA -0.985 54.374 55.300 0.098 0.000 0.832 368 M CB 2.036 34.650 32.600 0.024 0.000 1.672 368 M HN 0.410 nan 8.290 nan 0.000 0.480 369 T N -1.004 113.386 114.554 -0.275 0.000 2.860 369 T HA 0.415 4.765 4.350 0.000 0.000 0.299 369 T C 1.152 175.797 174.700 -0.090 0.000 1.045 369 T CA 0.008 61.998 62.100 -0.184 0.000 1.071 369 T CB 0.931 69.636 68.868 -0.271 0.000 0.985 369 T HN 0.921 nan 8.240 nan 0.000 0.537 370 G N 1.038 109.811 108.800 -0.044 0.000 2.448 370 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 370 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 370 G C 1.275 176.166 174.900 -0.015 0.000 1.127 370 G CA 0.867 45.956 45.100 -0.019 0.000 0.766 370 G HN 0.952 nan 8.290 nan 0.000 0.552 371 D N 1.259 121.649 120.400 -0.017 0.000 2.104 371 D HA -0.154 4.486 4.640 0.000 0.000 0.194 371 D C 2.438 178.724 176.300 -0.024 0.000 0.994 371 D CA 0.765 54.757 54.000 -0.014 0.000 0.830 371 D CB -0.753 40.036 40.800 -0.018 0.000 0.959 371 D HN 0.395 nan 8.370 nan 0.000 0.452 372 L N 0.484 121.681 121.223 -0.044 0.000 2.109 372 L HA 0.012 4.352 4.340 0.000 0.000 0.207 372 L C 2.922 179.780 176.870 -0.020 0.000 1.086 372 L CA 0.961 55.782 54.840 -0.033 0.000 0.760 372 L CB -0.583 41.445 42.059 -0.053 0.000 0.910 372 L HN 0.056 nan 8.230 nan 0.000 0.437 373 A N 0.355 123.159 122.820 -0.026 0.000 1.978 373 A HA -0.197 4.123 4.320 0.000 0.000 0.220 373 A C 2.350 179.925 177.584 -0.014 0.000 1.170 373 A CA 1.349 53.373 52.037 -0.021 0.000 0.636 373 A CB -0.470 18.517 19.000 -0.023 0.000 0.810 373 A HN 0.346 nan 8.150 nan 0.000 0.448 374 R N -0.506 119.987 120.500 -0.011 0.000 2.189 374 R HA 0.007 4.347 4.340 0.000 0.000 0.218 374 R C 1.474 177.770 176.300 -0.007 0.000 1.074 374 R CA 1.489 57.585 56.100 -0.007 0.000 0.991 374 R CB -0.315 29.983 30.300 -0.004 0.000 0.883 374 R HN 0.843 nan 8.270 nan 0.000 0.457 375 I N -3.082 117.485 120.570 -0.005 0.000 4.240 375 I HA 0.223 4.393 4.170 0.000 0.000 0.331 375 I C 0.617 176.736 176.117 0.002 0.000 1.381 375 I CA -0.790 60.508 61.300 -0.002 0.000 1.136 375 I CB 0.205 38.206 38.000 0.001 0.000 1.137 375 I HN -0.086 nan 8.210 nan 0.000 0.411 376 C N 0.386 119.686 119.300 0.001 0.000 2.382 376 C HA 0.688 5.149 4.460 0.000 0.000 0.363 376 C C -0.005 174.987 174.990 0.002 0.000 1.213 376 C CA -0.218 58.804 59.018 0.006 0.000 2.363 376 C CB 1.006 28.750 27.740 0.006 0.000 2.397 376 C HN 0.495 nan 8.230 nan 0.000 0.573 377 E N 1.978 122.183 120.200 0.007 0.000 2.307 377 E HA 0.436 4.786 4.350 0.000 0.000 0.280 377 E C -2.478 174.128 176.600 0.009 0.000 0.900 377 E CA -1.017 55.385 56.400 0.004 0.000 0.790 377 E CB 2.309 32.011 29.700 0.004 0.000 1.261 377 E HN 0.696 nan 8.360 nan 0.000 0.405 378 P HA 0.148 nan 4.420 nan 0.000 0.275 378 P C -0.534 176.759 177.300 -0.012 0.000 1.266 378 P CA -0.453 62.645 63.100 -0.004 0.000 0.793 378 P CB 0.436 32.134 31.700 -0.004 0.000 1.074 379 A N 0.342 123.151 122.820 -0.018 0.000 2.520 379 A HA 0.388 4.708 4.320 0.000 0.000 0.235 379 A C 0.751 178.305 177.584 -0.049 0.000 1.065 379 A CA 0.195 52.215 52.037 -0.028 0.000 0.764 379 A CB -0.833 18.151 19.000 -0.027 0.000 1.002 379 A HN 0.686 nan 8.150 nan 0.000 0.502 380 A N 1.445 124.229 122.820 -0.061 0.000 2.483 380 A HA 0.379 4.699 4.320 0.000 0.000 0.238 380 A C 1.115 178.606 177.584 -0.155 0.000 1.070 380 A CA 0.017 51.989 52.037 -0.107 0.000 0.770 380 A CB -0.192 18.755 19.000 -0.088 0.000 1.008 380 A HN 0.783 nan 8.150 nan 0.000 0.497 381 I N 0.096 120.494 120.570 -0.286 0.000 2.286 381 I HA -0.035 4.135 4.170 0.000 0.000 0.245 381 I C 1.216 177.165 176.117 -0.279 0.000 1.104 381 I CA 1.402 62.506 61.300 -0.328 0.000 1.397 381 I CB -0.002 37.671 38.000 -0.545 0.000 1.072 381 I HN 0.660 nan 8.210 nan 0.000 0.417 382 K N 0.574 120.767 120.400 -0.346 0.000 2.553 382 K HA 0.383 4.703 4.320 0.000 0.000 0.250 382 K C -1.414 175.168 176.600 -0.030 0.000 0.953 382 K CA -0.457 55.758 56.287 -0.121 0.000 0.800 382 K CB 2.231 34.743 32.500 0.019 0.000 1.243 382 K HN -0.269 nan 8.250 nan 0.000 0.435 383 V N 5.924 125.844 119.914 0.010 0.000 2.408 383 V HA 0.284 4.404 4.120 0.000 0.000 0.267 383 V C -0.029 176.114 176.094 0.081 0.000 1.047 383 V CA -0.497 61.823 62.300 0.033 0.000 0.937 383 V CB 0.664 32.494 31.823 0.012 0.000 0.999 383 V HN 0.613 nan 8.190 nan 0.000 0.472 384 L N 4.930 126.230 121.223 0.127 0.000 2.295 384 L HA 0.478 4.818 4.340 0.000 0.000 0.285 384 L C 0.265 177.213 176.870 0.130 0.000 1.035 384 L CA -0.913 54.031 54.840 0.173 0.000 0.806 384 L CB 1.646 43.887 42.059 0.304 0.000 1.214 384 L HN 0.744 nan 8.230 nan 0.000 0.426 385 D N 0.592 121.059 120.400 0.112 0.000 2.363 385 D HA -0.015 4.625 4.640 0.000 0.000 0.240 385 D C 1.208 177.592 176.300 0.140 0.000 1.236 385 D CA -0.027 54.027 54.000 0.090 0.000 0.927 385 D CB 0.718 41.561 40.800 0.072 0.000 1.150 385 D HN 0.557 nan 8.370 nan 0.000 0.458 386 S N 0.450 116.221 115.700 0.117 0.000 2.374 386 S HA -0.260 4.210 4.470 0.000 0.000 0.227 386 S C 1.959 176.690 174.600 0.219 0.000 1.037 386 S CA 1.135 59.432 58.200 0.161 0.000 1.024 386 S CB -0.831 62.451 63.200 0.136 0.000 0.861 386 S HN 0.608 nan 8.310 nan 0.000 0.456 387 I N 1.748 122.423 120.570 0.174 0.000 2.406 387 I HA -0.058 4.112 4.170 0.000 0.000 0.249 387 I C 2.826 179.031 176.117 0.146 0.000 1.122 387 I CA 1.176 62.571 61.300 0.157 0.000 1.431 387 I CB -0.380 37.705 38.000 0.142 0.000 1.087 387 I HN 0.329 nan 8.210 nan 0.000 0.424 388 E N 0.532 120.822 120.200 0.150 0.000 2.110 388 E HA -0.254 4.097 4.350 0.000 0.000 0.193 388 E C 2.014 178.716 176.600 0.170 0.000 0.988 388 E CA 1.337 57.819 56.400 0.137 0.000 0.804 388 E CB -0.138 29.644 29.700 0.137 0.000 0.745 388 E HN 0.398 nan 8.360 nan 0.000 0.458 389 F N 1.215 121.210 119.950 0.075 0.000 2.146 389 F HA -0.137 4.390 4.527 0.000 0.000 0.298 389 F C 1.943 177.785 175.800 0.070 0.000 1.096 389 F CA 1.197 59.245 58.000 0.080 0.000 1.275 389 F CB -0.081 38.972 39.000 0.089 0.000 1.008 389 F HN -0.099 nan 8.300 nan 0.000 0.480 390 I N 0.168 120.816 120.570 0.130 0.000 2.226 390 I HA -0.290 3.880 4.170 0.000 0.000 0.245 390 I C 2.084 178.176 176.117 -0.042 0.000 1.100 390 I CA 1.973 63.287 61.300 0.024 0.000 1.374 390 I CB -0.563 37.503 38.000 0.110 0.000 1.057 390 I HN 0.129 nan 8.210 nan 0.000 0.413 391 D N 0.523 120.922 120.400 -0.001 0.000 2.178 391 D HA -0.239 4.401 4.640 0.000 0.000 0.202 391 D C 2.018 178.287 176.300 -0.052 0.000 0.974 391 D CA 0.929 54.923 54.000 -0.009 0.000 0.841 391 D CB 0.115 40.926 40.800 0.019 0.000 0.953 391 D HN 0.197 nan 8.370 nan 0.000 0.478 392 E N 0.125 120.270 120.200 -0.092 0.000 2.077 392 E HA -0.142 4.209 4.350 0.000 0.000 0.193 392 E C 2.087 178.570 176.600 -0.193 0.000 0.989 392 E CA 1.100 57.416 56.400 -0.140 0.000 0.800 392 E CB -0.431 29.178 29.700 -0.151 0.000 0.746 392 E HN 0.387 nan 8.360 nan 0.000 0.452 393 L N -0.365 120.691 121.223 -0.279 0.000 2.046 393 L HA -0.075 4.265 4.340 0.000 0.000 0.208 393 L C 2.535 179.324 176.870 -0.135 0.000 1.077 393 L CA 1.319 56.007 54.840 -0.253 0.000 0.747 393 L CB -0.982 40.892 42.059 -0.308 0.000 0.896 393 L HN 0.350 nan 8.230 nan 0.000 0.432 394 G N 0.315 109.078 108.800 -0.062 0.000 2.422 394 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 394 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 394 G C 1.678 176.610 174.900 0.054 0.000 1.146 394 G CA 0.640 45.772 45.100 0.053 0.000 0.769 394 G HN 0.341 nan 8.290 nan 0.000 0.547 395 K N 0.103 120.498 120.400 -0.009 0.000 2.097 395 K HA -0.004 4.316 4.320 0.000 0.000 0.206 395 K C 2.666 179.239 176.600 -0.045 0.000 1.049 395 K CA 0.846 57.124 56.287 -0.016 0.000 0.933 395 K CB -0.134 32.341 32.500 -0.042 0.000 0.717 395 K HN 0.175 nan 8.250 nan 0.000 0.442 396 R N 0.663 121.107 120.500 -0.092 0.000 2.092 396 R HA -0.036 4.304 4.340 0.000 0.000 0.231 396 R C 2.268 178.483 176.300 -0.141 0.000 1.119 396 R CA 0.973 57.000 56.100 -0.121 0.000 0.970 396 R CB -0.303 29.906 30.300 -0.151 0.000 0.864 396 R HN 0.145 nan 8.270 nan 0.000 0.440 397 L N 0.475 121.597 121.223 -0.169 0.000 2.044 397 L HA -0.179 4.162 4.340 0.000 0.000 0.205 397 L C 2.583 179.346 176.870 -0.178 0.000 1.075 397 L CA 1.054 55.699 54.840 -0.325 0.000 0.747 397 L CB -0.392 41.337 42.059 -0.549 0.000 0.903 397 L HN 0.182 nan 8.230 nan 0.000 0.435 398 Q N -0.197 119.649 119.800 0.076 0.000 2.112 398 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 398 Q C 2.111 178.149 176.000 0.063 0.000 0.987 398 Q CA 1.934 57.847 55.803 0.184 0.000 0.858 398 Q CB -0.351 28.480 28.738 0.155 0.000 0.905 398 Q HN 0.485 nan 8.270 nan 0.000 0.420 399 Q N 0.586 120.385 119.800 -0.001 0.000 2.170 399 Q HA -0.076 4.265 4.340 0.000 0.000 0.203 399 Q C 1.349 177.328 176.000 -0.035 0.000 0.976 399 Q CA 0.925 56.714 55.803 -0.022 0.000 0.858 399 Q CB -0.104 28.608 28.738 -0.045 0.000 0.907 399 Q HN 0.340 nan 8.270 nan 0.000 0.433 400 L N 1.001 122.183 121.223 -0.068 0.000 2.682 400 L HA 0.120 4.460 4.340 0.000 0.000 0.240 400 L C -0.166 176.677 176.870 -0.045 0.000 1.178 400 L CA -0.235 54.557 54.840 -0.081 0.000 0.970 400 L CB -0.540 41.432 42.059 -0.146 0.000 1.179 400 L HN 0.256 nan 8.230 nan 0.000 0.435 401 N N 1.610 120.317 118.700 0.012 0.000 2.714 401 N HA -0.237 4.503 4.740 0.000 0.000 0.252 401 N C -0.385 175.177 175.510 0.086 0.000 1.014 401 N CA 0.885 53.962 53.050 0.045 0.000 0.735 401 N CB -0.712 37.787 38.487 0.021 0.000 0.924 401 N HN 0.438 nan 8.380 nan 0.000 0.540 402 K N 0.000 120.500 120.400 0.166 0.000 2.780 402 K HA 0.000 4.320 4.320 0.000 0.000 0.191 402 K CA 0.000 56.458 56.287 0.285 0.000 0.838 402 K CB 0.000 32.624 32.500 0.208 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543