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 1sb8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMSRYEELRK ELPAQPKVWL ITGVAGFIGS NLLETLLKLD QKVVGLDNFA DATA SEQUENCE TGHQRNLDEV RSLVSEKQWS NFKFIQGDIR NLDDCNNACA GVDYVLHQAA DATA SEQUENCE LGSVPRSIND PITSNATNID GFLNMLIAAR DAKVQSFTYA ASSSTYGDHP DATA SEQUENCE GLPKVEDTIG KPLSPYAVTK YVNELYADVF SRCYGFSTIG LRYFNVFGRR DATA SEQUENCE QDPNGAYAAV IPKWTSSMIQ GDDVYINGDG ETSRDFCYIE NTVQANLLAA DATA SEQUENCE TAGLDARNQV YNIAVGGRTS LNQLFFALRD GLAENGVSYH REPVYRDFRE DATA SEQUENCE GDVRHSLADI SKAAKLLGYA PKYDVSAGVA LAMPWYIMFL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 M N 1.651 121.248 119.600 -0.005 0.000 2.367 2 M HA 0.653 5.133 4.480 -0.000 0.000 0.339 2 M C 0.127 176.429 176.300 0.003 0.000 1.177 2 M CA -0.632 54.665 55.300 -0.005 0.000 1.068 2 M CB 1.404 33.998 32.600 -0.010 0.000 1.602 2 M HN 0.490 nan 8.290 nan 0.000 0.457 3 S N 1.359 117.066 115.700 0.011 0.000 2.596 3 S HA 0.172 4.641 4.470 -0.000 0.000 0.260 3 S C 0.898 175.524 174.600 0.045 0.000 1.336 3 S CA -0.321 57.896 58.200 0.028 0.000 0.993 3 S CB 0.991 64.216 63.200 0.042 0.000 0.923 3 S HN 0.942 nan 8.310 nan 0.000 0.567 4 R N 0.289 120.827 120.500 0.064 0.000 2.096 4 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 4 R C 1.992 178.361 176.300 0.116 0.000 1.127 4 R CA 1.824 57.969 56.100 0.074 0.000 0.968 4 R CB -1.619 28.725 30.300 0.074 0.000 0.861 4 R HN 0.842 nan 8.270 nan 0.000 0.440 5 Y N 1.627 121.935 120.300 0.013 0.000 2.181 5 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 5 Y C 1.645 177.555 175.900 0.017 0.000 1.146 5 Y CA 2.173 60.285 58.100 0.021 0.000 1.164 5 Y CB -0.234 38.241 38.460 0.025 0.000 0.982 5 Y HN 0.271 nan 8.280 nan 0.000 0.515 6 E N -0.493 119.660 120.200 -0.077 0.000 2.118 6 E HA -0.272 4.077 4.350 -0.000 0.000 0.195 6 E C 2.019 178.539 176.600 -0.133 0.000 0.992 6 E CA 1.400 57.706 56.400 -0.156 0.000 0.804 6 E CB -0.156 29.513 29.700 -0.051 0.000 0.741 6 E HN 0.404 nan 8.360 nan 0.000 0.458 7 E N 1.176 121.338 120.200 -0.062 0.000 2.072 7 E HA -0.164 4.185 4.350 -0.000 0.000 0.191 7 E C 1.917 178.492 176.600 -0.043 0.000 0.985 7 E CA 0.515 56.893 56.400 -0.036 0.000 0.801 7 E CB -0.188 29.510 29.700 -0.003 0.000 0.750 7 E HN 0.144 nan 8.360 nan 0.000 0.452 8 L N 0.848 122.044 121.223 -0.045 0.000 2.083 8 L HA -0.099 4.240 4.340 -0.000 0.000 0.209 8 L C 2.076 178.901 176.870 -0.076 0.000 1.083 8 L CA 1.689 56.520 54.840 -0.015 0.000 0.752 8 L CB -0.361 41.736 42.059 0.063 0.000 0.899 8 L HN 0.046 nan 8.230 nan 0.000 0.433 9 R N -0.246 120.113 120.500 -0.234 0.000 2.127 9 R HA -0.128 4.211 4.340 -0.000 0.000 0.238 9 R C 1.984 178.219 176.300 -0.108 0.000 1.134 9 R CA 1.014 56.970 56.100 -0.240 0.000 0.975 9 R CB -0.483 29.596 30.300 -0.368 0.000 0.865 9 R HN 0.402 nan 8.270 nan 0.000 0.447 10 K N 0.871 121.224 120.400 -0.080 0.000 2.137 10 K HA -0.037 4.282 4.320 -0.000 0.000 0.202 10 K C 1.951 178.546 176.600 -0.007 0.000 1.052 10 K CA 0.990 57.254 56.287 -0.038 0.000 0.961 10 K CB 0.037 32.518 32.500 -0.032 0.000 0.741 10 K HN 0.368 nan 8.250 nan 0.000 0.452 11 E N 1.087 121.291 120.200 0.006 0.000 2.046 11 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 11 E C 2.217 178.854 176.600 0.062 0.000 0.982 11 E CA 0.521 56.941 56.400 0.035 0.000 0.800 11 E CB -0.209 29.518 29.700 0.045 0.000 0.756 11 E HN 0.081 nan 8.360 nan 0.000 0.449 12 L N 0.931 122.204 121.223 0.083 0.000 1.997 12 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 12 L C -0.517 176.417 176.870 0.106 0.000 1.074 12 L CA 1.666 56.589 54.840 0.138 0.000 0.763 12 L CB -1.475 40.688 42.059 0.172 0.000 0.890 12 L HN 0.127 nan 8.230 nan 0.000 0.434 13 P HA -0.155 nan 4.420 nan 0.000 0.218 13 P C 1.346 178.674 177.300 0.047 0.000 1.149 13 P CA 1.685 64.812 63.100 0.046 0.000 0.817 13 P CB -0.014 31.699 31.700 0.021 0.000 0.785 14 A N -1.419 121.427 122.820 0.043 0.000 1.969 14 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 14 A C 1.572 179.183 177.584 0.045 0.000 1.169 14 A CA 1.336 53.396 52.037 0.038 0.000 0.635 14 A CB -0.678 18.340 19.000 0.031 0.000 0.810 14 A HN 0.128 nan 8.150 nan 0.000 0.445 15 Q N -0.347 119.490 119.800 0.062 0.000 3.244 15 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 15 Q C -2.994 173.059 176.000 0.088 0.000 0.951 15 Q CA -2.274 53.566 55.803 0.062 0.000 0.740 15 Q CB 1.039 29.812 28.738 0.059 0.000 1.334 15 Q HN 0.122 nan 8.270 nan 0.000 0.448 16 P HA 0.052 nan 4.420 nan 0.000 0.265 16 P C -0.625 176.729 177.300 0.091 0.000 1.193 16 P CA 0.150 63.321 63.100 0.117 0.000 0.765 16 P CB 0.690 32.443 31.700 0.088 0.000 0.823 17 K N 1.502 121.990 120.400 0.147 0.000 2.352 17 K HA 0.549 4.869 4.320 -0.000 0.000 0.240 17 K C -0.854 175.751 176.600 0.009 0.000 1.017 17 K CA -0.996 55.249 56.287 -0.069 0.000 0.851 17 K CB 1.560 33.836 32.500 -0.374 0.000 1.261 17 K HN 0.039 nan 8.250 nan 0.000 0.451 18 V N 1.804 121.597 119.914 -0.201 0.000 2.350 18 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 18 V C -1.052 174.986 176.094 -0.093 0.000 1.028 18 V CA -0.729 61.549 62.300 -0.037 0.000 0.860 18 V CB 0.330 32.111 31.823 -0.069 0.000 0.990 18 V HN 0.537 nan 8.190 nan 0.000 0.453 19 W N 4.980 126.271 121.300 -0.016 0.000 2.627 19 W HA 0.748 5.408 4.660 -0.000 0.000 0.339 19 W C -0.530 176.023 176.519 0.057 0.000 1.058 19 W CA -0.911 56.463 57.345 0.047 0.000 1.223 19 W CB 1.508 31.025 29.460 0.095 0.000 1.389 19 W HN 0.388 nan 8.180 nan 0.000 0.541 20 L N 4.166 125.567 121.223 0.297 0.000 2.341 20 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 20 L C -1.204 175.784 176.870 0.197 0.000 1.005 20 L CA -0.981 53.980 54.840 0.202 0.000 0.818 20 L CB 0.889 43.028 42.059 0.134 0.000 1.259 20 L HN 0.408 nan 8.230 nan 0.000 0.418 21 I N 4.473 125.147 120.570 0.173 0.000 2.411 21 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 21 I C -0.034 176.150 176.117 0.112 0.000 1.012 21 I CA -0.540 60.835 61.300 0.125 0.000 1.119 21 I CB 1.942 39.995 38.000 0.088 0.000 1.261 21 I HN 0.720 nan 8.210 nan 0.000 0.448 22 T N 1.300 115.905 114.554 0.085 0.000 2.889 22 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 22 T C 1.027 175.726 174.700 -0.002 0.000 0.995 22 T CA 0.139 62.280 62.100 0.068 0.000 1.092 22 T CB 1.619 70.569 68.868 0.137 0.000 0.954 22 T HN 1.039 nan 8.240 nan 0.000 0.506 23 G N 1.101 109.903 108.800 0.004 0.000 2.147 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 23 G C 0.724 175.624 174.900 -0.001 0.000 1.005 23 G CA 0.170 45.259 45.100 -0.019 0.000 0.713 23 G HN 1.231 nan 8.290 nan 0.000 0.515 24 V N -0.256 119.687 119.914 0.048 0.000 2.720 24 V HA 0.169 4.289 4.120 -0.000 0.000 0.256 24 V C 2.576 178.679 176.094 0.014 0.000 1.082 24 V CA 2.808 65.138 62.300 0.050 0.000 1.101 24 V CB -0.225 31.699 31.823 0.169 0.000 0.693 24 V HN 1.288 nan 8.190 nan 0.000 0.479 25 A N -0.747 122.073 122.820 -0.000 0.000 2.251 25 A HA 0.505 4.824 4.320 -0.000 0.000 0.209 25 A C 1.282 178.893 177.584 0.046 0.000 1.187 25 A CA 0.618 52.656 52.037 0.001 0.000 0.823 25 A CB -0.553 18.392 19.000 -0.091 0.000 0.846 25 A HN 0.625 nan 8.150 nan 0.000 0.486 26 G N -1.936 106.877 108.800 0.023 0.000 2.532 26 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 26 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 26 G C 0.631 175.586 174.900 0.092 0.000 1.349 26 G CA -0.077 45.058 45.100 0.059 0.000 1.038 26 G HN 0.138 nan 8.290 nan 0.000 0.518 27 F N 0.061 119.981 119.950 -0.049 0.000 2.010 27 F HA -0.080 4.446 4.527 -0.000 0.000 0.296 27 F C 2.459 178.175 175.800 -0.141 0.000 1.146 27 F CA 1.610 59.545 58.000 -0.108 0.000 1.181 27 F CB -0.652 38.294 39.000 -0.090 0.000 0.965 27 F HN 0.211 nan 8.300 nan 0.000 0.480 28 I N 0.470 120.668 120.570 -0.620 0.000 2.226 28 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 28 I C 2.761 178.658 176.117 -0.366 0.000 1.100 28 I CA 1.377 62.247 61.300 -0.717 0.000 1.374 28 I CB -1.428 36.273 38.000 -0.499 0.000 1.057 28 I HN 0.379 nan 8.210 nan 0.000 0.413 29 G N 0.790 109.473 108.800 -0.195 0.000 2.446 29 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 29 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 29 G C 1.807 176.623 174.900 -0.140 0.000 1.168 29 G CA 1.188 46.213 45.100 -0.125 0.000 0.771 29 G HN 0.512 nan 8.290 nan 0.000 0.551 30 S N 0.438 116.064 115.700 -0.124 0.000 2.423 30 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 30 S C 2.017 176.517 174.600 -0.168 0.000 1.014 30 S CA 1.225 59.354 58.200 -0.118 0.000 0.965 30 S CB -0.329 62.842 63.200 -0.047 0.000 0.785 30 S HN 0.371 nan 8.310 nan 0.000 0.495 31 N N 1.401 119.961 118.700 -0.232 0.000 2.300 31 N HA 0.155 4.895 4.740 -0.000 0.000 0.179 31 N C 1.698 177.053 175.510 -0.258 0.000 1.016 31 N CA 0.970 53.857 53.050 -0.271 0.000 0.876 31 N CB -0.277 37.970 38.487 -0.399 0.000 0.979 31 N HN 0.420 nan 8.380 nan 0.000 0.432 32 L N 0.572 121.642 121.223 -0.256 0.000 2.093 32 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 32 L C 2.354 179.080 176.870 -0.239 0.000 1.085 32 L CA 0.507 55.206 54.840 -0.236 0.000 0.755 32 L CB -0.324 41.620 42.059 -0.191 0.000 0.904 32 L HN 0.121 nan 8.230 nan 0.000 0.435 33 L N 0.178 121.265 121.223 -0.228 0.000 2.012 33 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 33 L C 2.467 179.194 176.870 -0.239 0.000 1.073 33 L CA 1.882 56.556 54.840 -0.276 0.000 0.748 33 L CB -0.554 41.289 42.059 -0.359 0.000 0.891 33 L HN 0.264 nan 8.230 nan 0.000 0.431 34 E N -1.302 118.788 120.200 -0.185 0.000 2.058 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 34 E C 1.894 178.417 176.600 -0.128 0.000 0.997 34 E CA 1.994 58.319 56.400 -0.126 0.000 0.801 34 E CB -0.112 29.523 29.700 -0.109 0.000 0.746 34 E HN 0.605 nan 8.360 nan 0.000 0.450 35 T N 1.488 115.947 114.554 -0.158 0.000 2.674 35 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 35 T C 1.957 176.547 174.700 -0.183 0.000 1.039 35 T CA 1.344 63.357 62.100 -0.145 0.000 1.150 35 T CB -0.291 68.490 68.868 -0.145 0.000 0.864 35 T HN 0.142 nan 8.240 nan 0.000 0.427 36 L N 0.449 121.505 121.223 -0.280 0.000 2.046 36 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 36 L C 2.542 179.278 176.870 -0.224 0.000 1.077 36 L CA 1.137 55.751 54.840 -0.377 0.000 0.747 36 L CB -0.616 41.092 42.059 -0.585 0.000 0.896 36 L HN 0.255 nan 8.230 nan 0.000 0.432 37 L N -0.457 120.665 121.223 -0.167 0.000 2.083 37 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 37 L C 2.465 179.310 176.870 -0.043 0.000 1.083 37 L CA 1.320 56.111 54.840 -0.082 0.000 0.752 37 L CB -0.447 41.578 42.059 -0.056 0.000 0.899 37 L HN 0.233 nan 8.230 nan 0.000 0.433 38 K N 0.087 120.454 120.400 -0.055 0.000 2.365 38 K HA -0.034 4.286 4.320 -0.000 0.000 0.199 38 K C 1.479 178.058 176.600 -0.035 0.000 1.045 38 K CA 0.690 56.958 56.287 -0.032 0.000 0.962 38 K CB 0.088 32.567 32.500 -0.035 0.000 0.759 38 K HN 0.308 nan 8.250 nan 0.000 0.469 39 L N 0.990 122.178 121.223 -0.059 0.000 2.685 39 L HA 0.045 4.384 4.340 -0.000 0.000 0.233 39 L C -0.599 176.266 176.870 -0.009 0.000 1.173 39 L CA -0.123 54.691 54.840 -0.044 0.000 0.961 39 L CB 0.009 42.025 42.059 -0.073 0.000 1.217 39 L HN 0.177 nan 8.230 nan 0.000 0.478 40 D N 0.121 120.519 120.400 -0.003 0.000 2.837 40 D HA -0.162 4.477 4.640 -0.000 0.000 0.230 40 D C 0.358 176.686 176.300 0.047 0.000 1.152 40 D CA 0.853 54.867 54.000 0.024 0.000 0.736 40 D CB -0.517 40.302 40.800 0.032 0.000 1.084 40 D HN 0.336 nan 8.370 nan 0.000 0.429 41 Q N -0.054 119.765 119.800 0.032 0.000 2.212 41 Q HA 0.371 4.711 4.340 -0.000 0.000 0.238 41 Q C 0.840 176.902 176.000 0.102 0.000 0.955 41 Q CA -0.370 55.495 55.803 0.103 0.000 0.906 41 Q CB 1.278 30.035 28.738 0.031 0.000 1.215 41 Q HN -0.021 nan 8.270 nan 0.000 0.478 42 K N 0.899 121.405 120.400 0.177 0.000 2.172 42 K HA 0.548 4.868 4.320 -0.000 0.000 0.276 42 K C -0.628 176.091 176.600 0.199 0.000 1.013 42 K CA -0.581 55.789 56.287 0.140 0.000 0.913 42 K CB 1.243 33.805 32.500 0.104 0.000 1.055 42 K HN 0.286 nan 8.250 nan 0.000 0.461 43 V N 2.314 122.332 119.914 0.174 0.000 2.760 43 V HA 0.372 4.491 4.120 -0.000 0.000 0.309 43 V C -0.477 175.779 176.094 0.270 0.000 1.077 43 V CA -1.066 61.374 62.300 0.234 0.000 0.910 43 V CB 2.329 34.253 31.823 0.169 0.000 1.008 43 V HN 0.414 nan 8.190 nan 0.000 0.424 44 V N 2.738 122.785 119.914 0.221 0.000 2.513 44 V HA 0.893 5.012 4.120 -0.000 0.000 0.299 44 V C 0.583 176.815 176.094 0.231 0.000 1.035 44 V CA -0.184 62.193 62.300 0.129 0.000 0.889 44 V CB 1.849 33.707 31.823 0.058 0.000 0.988 44 V HN 1.018 nan 8.190 nan 0.000 0.440 45 G N 3.322 112.264 108.800 0.237 0.000 2.482 45 G HA2 0.733 4.693 3.960 -0.000 0.000 0.317 45 G HA3 0.733 4.693 3.960 -0.000 0.000 0.317 45 G C -1.630 173.362 174.900 0.153 0.000 1.241 45 G CA -0.568 44.756 45.100 0.373 0.000 0.967 45 G HN 0.641 nan 8.290 nan 0.000 0.482 46 L N 1.618 122.918 121.223 0.128 0.000 2.438 46 L HA 0.651 4.990 4.340 -0.000 0.000 0.270 46 L C -1.890 174.999 176.870 0.031 0.000 0.972 46 L CA -0.712 54.112 54.840 -0.027 0.000 0.831 46 L CB 2.227 44.278 42.059 -0.012 0.000 1.273 46 L HN 0.525 nan 8.230 nan 0.000 0.405 47 D N 2.304 122.672 120.400 -0.053 0.000 2.706 47 D HA 0.153 4.792 4.640 -0.000 0.000 0.225 47 D C -0.582 175.593 176.300 -0.208 0.000 1.241 47 D CA -0.236 53.708 54.000 -0.094 0.000 0.784 47 D CB 1.899 42.635 40.800 -0.106 0.000 1.521 47 D HN 0.667 nan 8.370 nan 0.000 0.461 48 N N 1.758 120.373 118.700 -0.141 0.000 2.205 48 N HA 0.046 4.785 4.740 -0.000 0.000 0.201 48 N C 0.438 176.032 175.510 0.141 0.000 1.128 48 N CA -0.093 52.954 53.050 -0.004 0.000 0.867 48 N CB -0.267 38.247 38.487 0.046 0.000 0.996 48 N HN 0.435 nan 8.380 nan 0.000 0.503 49 F N -0.774 119.249 119.950 0.121 0.000 3.057 49 F HA -0.286 4.241 4.527 -0.000 0.000 0.287 49 F C 1.650 177.470 175.800 0.034 0.000 0.834 49 F CA 0.210 58.254 58.000 0.074 0.000 1.147 49 F CB -1.903 37.163 39.000 0.110 0.000 1.245 49 F HN 0.293 nan 8.300 nan 0.000 0.509 50 A N -0.130 122.776 122.820 0.142 0.000 1.877 50 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 50 A C 2.124 179.756 177.584 0.080 0.000 1.186 50 A CA 2.568 54.672 52.037 0.110 0.000 0.620 50 A CB -0.484 18.564 19.000 0.081 0.000 0.822 50 A HN 0.745 nan 8.150 nan 0.000 0.443 51 T N -4.926 109.644 114.554 0.027 0.000 3.009 51 T HA 0.429 4.779 4.350 -0.000 0.000 0.267 51 T C 0.916 175.477 174.700 -0.231 0.000 0.942 51 T CA 0.616 62.698 62.100 -0.029 0.000 0.883 51 T CB -0.146 68.742 68.868 0.033 0.000 1.192 51 T HN 0.537 nan 8.240 nan 0.000 0.524 52 G N 0.591 109.291 108.800 -0.167 0.000 2.588 52 G HA2 0.573 4.532 3.960 -0.000 0.000 0.281 52 G HA3 0.573 4.532 3.960 -0.000 0.000 0.281 52 G C -1.062 173.663 174.900 -0.291 0.000 1.236 52 G CA -0.493 44.498 45.100 -0.183 0.000 0.969 52 G HN 0.500 nan 8.290 nan 0.000 0.504 53 H N -0.922 118.355 119.070 0.347 0.000 2.894 53 H HA 0.203 4.759 4.556 -0.000 0.000 0.367 53 H C 0.551 176.082 175.328 0.339 0.000 1.144 53 H CA -0.571 55.676 56.048 0.332 0.000 1.180 53 H CB 2.365 32.252 29.762 0.209 0.000 1.758 53 H HN 0.522 nan 8.280 nan 0.000 0.541 54 Q N 2.516 122.501 119.800 0.309 0.000 2.170 54 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 54 Q C 2.027 178.128 176.000 0.169 0.000 0.976 54 Q CA 1.938 57.852 55.803 0.185 0.000 0.858 54 Q CB 0.051 28.742 28.738 -0.078 0.000 0.907 54 Q HN 0.710 nan 8.270 nan 0.000 0.433 55 R N -0.585 120.020 120.500 0.175 0.000 2.159 55 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 55 R C 1.524 177.921 176.300 0.162 0.000 1.131 55 R CA 1.600 57.786 56.100 0.143 0.000 0.982 55 R CB -0.566 29.823 30.300 0.149 0.000 0.868 55 R HN 0.185 nan 8.270 nan 0.000 0.453 56 N N 1.032 119.858 118.700 0.210 0.000 2.188 56 N HA -0.052 4.687 4.740 -0.000 0.000 0.184 56 N C 1.843 177.424 175.510 0.118 0.000 1.018 56 N CA 1.161 54.311 53.050 0.166 0.000 0.858 56 N CB -0.099 38.493 38.487 0.174 0.000 0.989 56 N HN 0.285 nan 8.380 nan 0.000 0.426 57 L N 0.801 122.109 121.223 0.142 0.000 2.109 57 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 57 L C 1.510 178.436 176.870 0.092 0.000 1.086 57 L CA 0.906 55.855 54.840 0.181 0.000 0.760 57 L CB -0.293 41.896 42.059 0.217 0.000 0.910 57 L HN 0.006 nan 8.230 nan 0.000 0.437 58 D N -0.071 120.348 120.400 0.031 0.000 2.144 58 D HA -0.207 4.433 4.640 -0.000 0.000 0.200 58 D C 1.980 178.214 176.300 -0.109 0.000 0.978 58 D CA 1.045 54.992 54.000 -0.089 0.000 0.833 58 D CB 0.074 40.852 40.800 -0.035 0.000 0.961 58 D HN 0.389 nan 8.370 nan 0.000 0.470 59 E N 0.622 120.816 120.200 -0.009 0.000 2.047 59 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 59 E C 2.107 178.692 176.600 -0.025 0.000 0.987 59 E CA 0.707 57.116 56.400 0.015 0.000 0.799 59 E CB 0.192 29.960 29.700 0.113 0.000 0.752 59 E HN -0.038 nan 8.360 nan 0.000 0.449 60 V N 1.198 121.103 119.914 -0.014 0.000 2.332 60 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 60 V C 2.593 178.649 176.094 -0.064 0.000 1.055 60 V CA 2.224 64.525 62.300 0.002 0.000 1.038 60 V CB -0.631 31.237 31.823 0.075 0.000 0.651 60 V HN 0.293 nan 8.190 nan 0.000 0.450 61 R N 0.750 121.038 120.500 -0.354 0.000 2.120 61 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 61 R C 2.449 178.537 176.300 -0.353 0.000 1.123 61 R CA 1.752 57.413 56.100 -0.732 0.000 0.975 61 R CB -0.301 29.031 30.300 -1.612 0.000 0.866 61 R HN 0.676 nan 8.270 nan 0.000 0.446 62 S N -0.461 115.098 115.700 -0.236 0.000 2.481 62 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 62 S C 1.701 176.259 174.600 -0.071 0.000 0.996 62 S CA 0.545 58.663 58.200 -0.136 0.000 0.942 62 S CB 0.014 63.157 63.200 -0.095 0.000 0.768 62 S HN 0.371 nan 8.310 nan 0.000 0.520 63 L N 1.373 122.565 121.223 -0.052 0.000 2.556 63 L HA 0.358 4.698 4.340 -0.000 0.000 0.226 63 L C 0.675 177.545 176.870 -0.001 0.000 1.089 63 L CA -0.150 54.681 54.840 -0.015 0.000 0.864 63 L CB 0.582 42.639 42.059 -0.002 0.000 1.067 63 L HN 0.362 nan 8.230 nan 0.000 0.477 64 V N -3.667 116.254 119.914 0.012 0.000 2.994 64 V HA 0.619 4.739 4.120 -0.000 0.000 0.318 64 V C 0.431 176.558 176.094 0.055 0.000 1.085 64 V CA -0.889 61.441 62.300 0.050 0.000 0.998 64 V CB 1.587 33.475 31.823 0.109 0.000 1.063 64 V HN 0.170 nan 8.190 nan 0.000 0.447 65 S N 0.199 115.940 115.700 0.068 0.000 2.589 65 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 65 S C 0.963 175.631 174.600 0.113 0.000 1.342 65 S CA 0.710 58.950 58.200 0.067 0.000 1.005 65 S CB 0.718 63.953 63.200 0.058 0.000 0.909 65 S HN 1.057 nan 8.310 nan 0.000 0.555 66 E N 0.963 121.220 120.200 0.094 0.000 2.110 66 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 66 E C 1.451 178.154 176.600 0.171 0.000 0.988 66 E CA 1.011 57.489 56.400 0.131 0.000 0.804 66 E CB -0.024 29.725 29.700 0.082 0.000 0.745 66 E HN 0.549 nan 8.360 nan 0.000 0.458 67 K N 0.524 120.997 120.400 0.122 0.000 2.025 67 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 67 K C 2.218 178.892 176.600 0.124 0.000 1.049 67 K CA 1.369 57.721 56.287 0.107 0.000 0.933 67 K CB -0.428 32.116 32.500 0.073 0.000 0.714 67 K HN 0.317 nan 8.250 nan 0.000 0.438 68 Q N -0.420 119.457 119.800 0.128 0.000 2.096 68 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 68 Q C 1.913 178.019 176.000 0.177 0.000 0.982 68 Q CA 1.202 57.079 55.803 0.122 0.000 0.850 68 Q CB -0.225 28.573 28.738 0.100 0.000 0.901 68 Q HN 0.465 nan 8.270 nan 0.000 0.422 69 W N 1.431 122.766 121.300 0.059 0.000 2.392 69 W HA -0.153 4.507 4.660 -0.000 0.000 0.279 69 W C 1.850 178.463 176.519 0.157 0.000 1.225 69 W CA 1.718 59.127 57.345 0.107 0.000 1.233 69 W CB -0.004 29.510 29.460 0.090 0.000 1.122 69 W HN 0.222 nan 8.180 nan 0.000 0.561 70 S N 0.025 115.818 115.700 0.156 0.000 2.555 70 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 70 S C 1.014 175.614 174.600 -0.000 0.000 0.978 70 S CA 0.725 58.960 58.200 0.059 0.000 0.934 70 S CB -0.585 62.675 63.200 0.100 0.000 0.766 70 S HN 0.153 nan 8.310 nan 0.000 0.533 71 N N 0.753 119.463 118.700 0.016 0.000 2.314 71 N HA 0.266 5.006 4.740 -0.000 0.000 0.200 71 N C -0.943 174.594 175.510 0.046 0.000 1.135 71 N CA 0.002 53.068 53.050 0.027 0.000 0.835 71 N CB -0.013 38.502 38.487 0.047 0.000 0.989 71 N HN 0.497 nan 8.380 nan 0.000 0.478 72 F N 1.517 121.305 119.950 -0.271 0.000 2.444 72 F HA 0.403 4.930 4.527 -0.000 0.000 0.342 72 F C -0.172 175.461 175.800 -0.279 0.000 1.121 72 F CA -1.452 56.341 58.000 -0.345 0.000 0.997 72 F CB 1.049 39.636 39.000 -0.689 0.000 1.130 72 F HN -0.309 nan 8.300 nan 0.000 0.454 73 K N 7.366 127.426 120.400 -0.567 0.000 2.394 73 K HA 0.359 4.678 4.320 -0.000 0.000 0.260 73 K C -1.951 174.198 176.600 -0.753 0.000 0.967 73 K CA -0.547 55.409 56.287 -0.552 0.000 0.855 73 K CB 0.865 33.221 32.500 -0.240 0.000 1.101 73 K HN 0.571 nan 8.250 nan 0.000 0.433 74 F N 5.969 125.361 119.950 -0.931 0.000 2.421 74 F HA 0.505 5.032 4.527 -0.000 0.000 0.337 74 F C -0.925 174.723 175.800 -0.253 0.000 1.105 74 F CA -1.053 56.569 58.000 -0.630 0.000 1.049 74 F CB 0.785 39.476 39.000 -0.515 0.000 1.139 74 F HN 0.369 nan 8.300 nan 0.000 0.479 75 I N 5.812 125.750 120.570 -1.054 0.000 2.410 75 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 75 I C -0.682 174.742 176.117 -1.155 0.000 1.009 75 I CA -0.739 60.059 61.300 -0.836 0.000 1.111 75 I CB 1.783 39.540 38.000 -0.405 0.000 1.262 75 I HN 0.547 nan 8.210 nan 0.000 0.443 76 Q N 5.488 124.770 119.800 -0.864 0.000 2.344 76 Q HA 0.545 4.885 4.340 -0.000 0.000 0.253 76 Q C -0.312 175.558 176.000 -0.217 0.000 1.050 76 Q CA -0.171 55.372 55.803 -0.433 0.000 0.912 76 Q CB 0.936 29.703 28.738 0.049 0.000 1.258 76 Q HN 0.907 nan 8.270 nan 0.000 0.443 77 G N 2.457 111.146 108.800 -0.184 0.000 2.645 77 G HA2 0.242 4.202 3.960 -0.000 0.000 0.292 77 G HA3 0.242 4.202 3.960 -0.000 0.000 0.292 77 G C -1.925 172.944 174.900 -0.051 0.000 1.415 77 G CA -0.507 44.535 45.100 -0.097 0.000 0.785 77 G HN 0.536 nan 8.290 nan 0.000 0.483 78 D N -0.112 120.274 120.400 -0.022 0.000 2.505 78 D HA 0.267 4.906 4.640 -0.000 0.000 0.249 78 D C 1.697 178.003 176.300 0.011 0.000 1.082 78 D CA -0.638 53.365 54.000 0.005 0.000 0.839 78 D CB 1.992 42.803 40.800 0.018 0.000 1.317 78 D HN 0.394 nan 8.370 nan 0.000 0.497 79 I N 0.944 121.537 120.570 0.038 0.000 2.916 79 I HA -0.049 4.121 4.170 -0.000 0.000 0.267 79 I C 1.559 177.691 176.117 0.025 0.000 1.263 79 I CA 0.415 61.746 61.300 0.051 0.000 1.471 79 I CB -0.016 38.067 38.000 0.139 0.000 1.089 79 I HN 0.073 nan 8.210 nan 0.000 0.468 80 R N 1.544 122.060 120.500 0.026 0.000 2.307 80 R HA 0.081 4.420 4.340 -0.000 0.000 0.199 80 R C 0.486 176.783 176.300 -0.005 0.000 1.000 80 R CA 0.117 56.225 56.100 0.014 0.000 1.023 80 R CB -0.387 29.929 30.300 0.026 0.000 0.908 80 R HN 0.418 nan 8.270 nan 0.000 0.473 81 N N 1.371 120.065 118.700 -0.010 0.000 2.501 81 N HA -0.011 4.729 4.740 -0.000 0.000 0.245 81 N C 0.715 176.203 175.510 -0.037 0.000 0.974 81 N CA -0.103 52.934 53.050 -0.021 0.000 0.941 81 N CB 1.426 39.903 38.487 -0.018 0.000 1.122 81 N HN -0.020 nan 8.380 nan 0.000 0.507 82 L N 3.855 125.049 121.223 -0.048 0.000 2.129 82 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 82 L C 1.364 178.196 176.870 -0.062 0.000 1.087 82 L CA 1.835 56.635 54.840 -0.066 0.000 0.757 82 L CB -0.205 41.809 42.059 -0.075 0.000 0.896 82 L HN 0.540 nan 8.230 nan 0.000 0.434 83 D N -0.559 119.810 120.400 -0.052 0.000 2.144 83 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 83 D C 1.667 177.936 176.300 -0.052 0.000 0.978 83 D CA 1.309 55.278 54.000 -0.051 0.000 0.833 83 D CB -0.070 40.705 40.800 -0.043 0.000 0.961 83 D HN 0.426 nan 8.370 nan 0.000 0.470 84 D N 0.113 120.483 120.400 -0.049 0.000 2.144 84 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 84 D C 2.254 178.523 176.300 -0.052 0.000 0.978 84 D CA 0.463 54.431 54.000 -0.055 0.000 0.833 84 D CB -0.380 40.390 40.800 -0.050 0.000 0.961 84 D HN 0.213 nan 8.370 nan 0.000 0.470 85 C N 1.078 120.350 119.300 -0.046 0.000 2.432 85 C HA -0.068 4.391 4.460 -0.000 0.000 0.277 85 C C 2.441 177.401 174.990 -0.050 0.000 1.249 85 C CA 0.181 59.174 59.018 -0.043 0.000 1.725 85 C CB -1.005 26.698 27.740 -0.063 0.000 2.028 85 C HN 0.358 nan 8.230 nan 0.000 0.477 86 N N 1.715 120.378 118.700 -0.063 0.000 2.069 86 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 86 N C 1.414 176.893 175.510 -0.053 0.000 1.031 86 N CA 1.295 54.307 53.050 -0.064 0.000 0.852 86 N CB -0.708 37.738 38.487 -0.068 0.000 1.018 86 N HN 0.568 nan 8.380 nan 0.000 0.423 87 N N 1.172 119.839 118.700 -0.054 0.000 2.120 87 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 87 N C 1.638 177.117 175.510 -0.052 0.000 1.024 87 N CA 1.147 54.163 53.050 -0.055 0.000 0.852 87 N CB -0.355 38.094 38.487 -0.064 0.000 1.003 87 N HN 0.249 nan 8.380 nan 0.000 0.424 88 A N 0.249 123.041 122.820 -0.047 0.000 1.969 88 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 88 A C 2.416 179.997 177.584 -0.005 0.000 1.169 88 A CA 0.901 52.918 52.037 -0.032 0.000 0.635 88 A CB -0.660 18.328 19.000 -0.020 0.000 0.810 88 A HN 0.424 nan 8.150 nan 0.000 0.445 89 C N -0.316 118.981 119.300 -0.004 0.000 2.539 89 C HA 0.465 4.925 4.460 -0.000 0.000 0.268 89 C C 1.651 176.638 174.990 -0.006 0.000 1.395 89 C CA -0.574 58.450 59.018 0.011 0.000 1.757 89 C CB -1.763 25.981 27.740 0.008 0.000 1.851 89 C HN 0.624 nan 8.230 nan 0.000 0.545 90 A N 0.563 123.370 122.820 -0.022 0.000 2.545 90 A HA 0.417 4.737 4.320 -0.000 0.000 0.253 90 A C 1.414 178.982 177.584 -0.025 0.000 1.074 90 A CA 0.975 52.995 52.037 -0.028 0.000 0.760 90 A CB -0.629 18.350 19.000 -0.035 0.000 1.005 90 A HN 1.453 nan 8.150 nan 0.000 0.506 91 G N 1.535 110.318 108.800 -0.028 0.000 2.203 91 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.263 91 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.263 91 G C 0.152 175.025 174.900 -0.045 0.000 1.012 91 G CA 0.314 45.394 45.100 -0.035 0.000 0.749 91 G HN 1.305 nan 8.290 nan 0.000 0.512 92 V N 0.359 120.251 119.914 -0.036 0.000 2.539 92 V HA 0.354 4.474 4.120 -0.000 0.000 0.292 92 V C 1.050 177.079 176.094 -0.109 0.000 1.045 92 V CA -0.114 62.154 62.300 -0.053 0.000 0.945 92 V CB 1.669 33.495 31.823 0.005 0.000 0.993 92 V HN 0.254 nan 8.190 nan 0.000 0.464 93 D N 1.721 121.959 120.400 -0.270 0.000 2.214 93 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 93 D C -0.381 175.728 176.300 -0.319 0.000 0.973 93 D CA 1.548 55.271 54.000 -0.461 0.000 0.880 93 D CB 0.243 40.447 40.800 -0.994 0.000 1.031 93 D HN 0.512 nan 8.370 nan 0.000 0.468 94 Y N 0.467 120.589 120.300 -0.296 0.000 2.341 94 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 94 Y C -0.020 175.837 175.900 -0.072 0.000 0.965 94 Y CA -1.277 56.653 58.100 -0.283 0.000 1.108 94 Y CB 1.637 39.669 38.460 -0.715 0.000 1.180 94 Y HN -0.373 nan 8.280 nan 0.000 0.458 95 V N 5.282 125.279 119.914 0.138 0.000 2.398 95 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 95 V C -0.244 175.819 176.094 -0.052 0.000 1.026 95 V CA -0.820 61.512 62.300 0.053 0.000 0.868 95 V CB 1.450 33.276 31.823 0.005 0.000 0.982 95 V HN 0.597 nan 8.190 nan 0.000 0.443 96 L N 4.824 126.075 121.223 0.046 0.000 2.324 96 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 96 L C -0.436 176.447 176.870 0.021 0.000 1.012 96 L CA -0.610 54.253 54.840 0.038 0.000 0.859 96 L CB 0.782 42.922 42.059 0.137 0.000 1.224 96 L HN 0.672 nan 8.230 nan 0.000 0.429 97 H N 3.468 122.446 119.070 -0.153 0.000 2.846 97 H HA 0.196 4.752 4.556 -0.000 0.000 0.278 97 H C 0.333 175.706 175.328 0.075 0.000 1.117 97 H CA -0.018 56.006 56.048 -0.039 0.000 1.406 97 H CB 0.817 30.552 29.762 -0.045 0.000 1.445 97 H HN 0.461 nan 8.280 nan 0.000 0.469 98 Q N 3.510 123.151 119.800 -0.264 0.000 2.245 98 Q HA 0.275 4.615 4.340 -0.000 0.000 0.236 98 Q C 0.456 176.305 176.000 -0.252 0.000 0.842 98 Q CA 0.194 55.891 55.803 -0.178 0.000 0.945 98 Q CB 0.558 29.263 28.738 -0.054 0.000 1.122 98 Q HN 0.663 nan 8.270 nan 0.000 0.506 99 A N 1.618 124.193 122.820 -0.407 0.000 2.515 99 A HA 0.502 4.822 4.320 -0.000 0.000 0.263 99 A C 0.146 177.653 177.584 -0.129 0.000 1.096 99 A CA 0.869 52.782 52.037 -0.206 0.000 0.769 99 A CB -0.183 18.764 19.000 -0.087 0.000 1.040 99 A HN 0.278 nan 8.150 nan 0.000 0.505 100 A N 2.328 125.144 122.820 -0.008 0.000 2.490 100 A HA 0.591 4.910 4.320 -0.000 0.000 0.292 100 A C -1.322 176.311 177.584 0.082 0.000 1.047 100 A CA -0.670 51.408 52.037 0.068 0.000 0.632 100 A CB 0.353 19.409 19.000 0.093 0.000 1.323 100 A HN 0.849 nan 8.150 nan 0.000 0.448 101 L N 1.992 123.280 121.223 0.109 0.000 2.277 101 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 101 L C 1.092 178.009 176.870 0.079 0.000 1.028 101 L CA -0.429 54.455 54.840 0.074 0.000 0.835 101 L CB 1.077 43.168 42.059 0.053 0.000 1.215 101 L HN 1.027 nan 8.230 nan 0.000 0.425 102 G N 1.369 110.165 108.800 -0.006 0.000 2.489 102 G HA2 0.318 4.278 3.960 -0.000 0.000 0.271 102 G HA3 0.318 4.278 3.960 -0.000 0.000 0.271 102 G C -0.041 174.594 174.900 -0.441 0.000 1.427 102 G CA -0.064 44.901 45.100 -0.226 0.000 1.057 102 G HN 0.632 nan 8.290 nan 0.000 0.532 103 S N -3.007 112.343 115.700 -0.583 0.000 2.911 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.837 103 S C 0.982 175.277 174.600 -0.508 0.000 0.825 103 S CA 0.229 58.159 58.200 -0.451 0.000 1.489 103 S CB -0.964 62.026 63.200 -0.350 0.000 1.063 103 S HN 1.161 nan 8.310 nan 0.000 0.469 104 V N 7.155 126.851 119.914 -0.362 0.000 2.307 104 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 104 V C -0.324 175.712 176.094 -0.097 0.000 1.045 104 V CA 2.108 64.313 62.300 -0.157 0.000 1.024 104 V CB -1.338 30.460 31.823 -0.042 0.000 0.651 104 V HN 0.723 nan 8.190 nan 0.000 0.449 105 P HA -0.193 nan 4.420 nan 0.000 0.215 105 P C 1.778 179.016 177.300 -0.104 0.000 1.153 105 P CA 1.475 64.579 63.100 0.006 0.000 0.853 105 P CB -0.166 31.625 31.700 0.151 0.000 0.788 106 R N 0.391 120.589 120.500 -0.503 0.000 2.091 106 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 106 R C 2.197 178.332 176.300 -0.276 0.000 1.136 106 R CA 2.395 58.014 56.100 -0.803 0.000 0.959 106 R CB -0.813 28.751 30.300 -1.226 0.000 0.856 106 R HN 0.249 nan 8.270 nan 0.000 0.437 107 S N 0.210 115.809 115.700 -0.169 0.000 2.447 107 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 107 S C 2.034 176.634 174.600 -0.001 0.000 1.006 107 S CA 0.769 58.950 58.200 -0.031 0.000 0.957 107 S CB -0.189 63.054 63.200 0.071 0.000 0.773 107 S HN 0.269 nan 8.310 nan 0.000 0.507 108 I N 2.885 123.453 120.570 -0.003 0.000 2.333 108 I HA -0.036 4.134 4.170 -0.000 0.000 0.246 108 I C 1.882 178.019 176.117 0.033 0.000 1.106 108 I CA 0.888 62.203 61.300 0.025 0.000 1.411 108 I CB -1.479 36.543 38.000 0.036 0.000 1.082 108 I HN 0.339 nan 8.210 nan 0.000 0.420 109 N N 0.548 119.272 118.700 0.040 0.000 2.270 109 N HA -0.108 4.631 4.740 -0.000 0.000 0.181 109 N C 0.429 175.971 175.510 0.053 0.000 1.016 109 N CA 1.018 54.108 53.050 0.067 0.000 0.870 109 N CB 0.021 38.587 38.487 0.131 0.000 0.979 109 N HN 0.316 nan 8.380 nan 0.000 0.431 110 D N -0.540 119.878 120.400 0.030 0.000 2.586 110 D HA 0.155 4.794 4.640 -0.000 0.000 0.254 110 D C -2.088 174.224 176.300 0.021 0.000 1.248 110 D CA -1.540 52.479 54.000 0.031 0.000 0.843 110 D CB 1.236 42.061 40.800 0.042 0.000 1.332 110 D HN -0.056 nan 8.370 nan 0.000 0.523 111 P HA -0.065 nan 4.420 nan 0.000 0.219 111 P C 1.863 179.182 177.300 0.031 0.000 1.150 111 P CA 0.417 63.534 63.100 0.028 0.000 0.814 111 P CB 0.827 32.543 31.700 0.028 0.000 0.787 112 I N 0.065 120.654 120.570 0.031 0.000 2.142 112 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 112 I C 2.349 178.488 176.117 0.037 0.000 1.078 112 I CA 1.897 63.217 61.300 0.033 0.000 1.343 112 I CB -1.324 36.695 38.000 0.032 0.000 1.046 112 I HN -0.006 nan 8.210 nan 0.000 0.405 113 T N 0.037 114.614 114.554 0.037 0.000 2.746 113 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 113 T C 2.108 176.835 174.700 0.045 0.000 1.039 113 T CA 1.772 63.896 62.100 0.041 0.000 1.142 113 T CB -0.182 68.711 68.868 0.042 0.000 0.866 113 T HN 0.271 nan 8.240 nan 0.000 0.444 114 S N 1.348 117.073 115.700 0.042 0.000 2.383 114 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 114 S C 2.043 176.681 174.600 0.063 0.000 1.026 114 S CA 1.136 59.372 58.200 0.060 0.000 0.981 114 S CB -0.447 62.795 63.200 0.071 0.000 0.818 114 S HN 0.567 nan 8.310 nan 0.000 0.472 115 N N 1.804 120.534 118.700 0.049 0.000 2.084 115 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 115 N C 1.678 177.221 175.510 0.055 0.000 1.030 115 N CA 1.429 54.506 53.050 0.045 0.000 0.849 115 N CB -0.443 38.066 38.487 0.037 0.000 1.012 115 N HN 0.307 nan 8.380 nan 0.000 0.423 116 A N -0.677 122.175 122.820 0.053 0.000 1.865 116 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 116 A C 2.370 179.994 177.584 0.066 0.000 1.191 116 A CA 2.303 54.372 52.037 0.053 0.000 0.623 116 A CB -1.329 17.699 19.000 0.046 0.000 0.826 116 A HN 0.441 nan 8.150 nan 0.000 0.444 117 T N 0.147 114.745 114.554 0.074 0.000 2.770 117 T HA -0.078 4.271 4.350 -0.000 0.000 0.258 117 T C 1.835 176.612 174.700 0.129 0.000 1.039 117 T CA 1.431 63.588 62.100 0.095 0.000 1.143 117 T CB -0.392 68.529 68.868 0.088 0.000 0.866 117 T HN 0.516 nan 8.240 nan 0.000 0.428 118 N N 0.879 119.646 118.700 0.111 0.000 2.244 118 N HA 0.094 4.834 4.740 -0.000 0.000 0.183 118 N C 1.670 177.245 175.510 0.109 0.000 1.016 118 N CA 0.878 53.992 53.050 0.106 0.000 0.866 118 N CB -0.114 38.400 38.487 0.046 0.000 0.980 118 N HN 0.414 nan 8.380 nan 0.000 0.430 119 I N -0.032 120.600 120.570 0.103 0.000 2.900 119 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 119 I C 1.182 177.387 176.117 0.146 0.000 1.102 119 I CA 0.338 61.721 61.300 0.137 0.000 1.457 119 I CB -0.048 38.018 38.000 0.111 0.000 1.285 119 I HN -0.128 nan 8.210 nan 0.000 0.459 120 D N 1.608 122.063 120.400 0.092 0.000 2.104 120 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 120 D C 2.098 178.410 176.300 0.021 0.000 0.994 120 D CA 1.819 55.843 54.000 0.041 0.000 0.830 120 D CB -0.713 40.107 40.800 0.033 0.000 0.959 120 D HN 0.408 nan 8.370 nan 0.000 0.452 121 G N 0.106 108.948 108.800 0.070 0.000 2.422 121 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 121 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 121 G C 1.488 176.419 174.900 0.052 0.000 1.146 121 G CA 0.394 45.539 45.100 0.076 0.000 0.769 121 G HN 0.236 nan 8.290 nan 0.000 0.547 122 F N 0.859 120.784 119.950 -0.043 0.000 2.134 122 F HA 0.010 4.536 4.527 -0.000 0.000 0.299 122 F C 2.270 177.868 175.800 -0.336 0.000 1.097 122 F CA 1.225 59.119 58.000 -0.176 0.000 1.264 122 F CB -0.287 38.657 39.000 -0.092 0.000 1.001 122 F HN 0.113 nan 8.300 nan 0.000 0.479 123 L N 1.110 122.154 121.223 -0.299 0.000 2.046 123 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 123 L C 2.037 178.605 176.870 -0.504 0.000 1.077 123 L CA 1.866 56.374 54.840 -0.554 0.000 0.747 123 L CB -1.230 40.549 42.059 -0.466 0.000 0.896 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 N N -0.870 117.640 118.700 -0.317 0.000 2.166 124 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 124 N C 1.765 177.090 175.510 -0.308 0.000 1.019 124 N CA 1.532 54.431 53.050 -0.251 0.000 0.856 124 N CB -0.304 38.097 38.487 -0.144 0.000 0.993 124 N HN 0.315 nan 8.380 nan 0.000 0.426 125 M N 0.154 119.531 119.600 -0.372 0.000 2.175 125 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 125 M C 1.730 177.739 176.300 -0.485 0.000 1.063 125 M CA 0.786 55.889 55.300 -0.329 0.000 1.119 125 M CB -0.880 31.499 32.600 -0.368 0.000 1.377 125 M HN 0.043 nan 8.290 nan 0.000 0.415 126 L N 0.018 120.696 121.223 -0.908 0.000 2.017 126 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 126 L C 2.357 178.741 176.870 -0.809 0.000 1.073 126 L CA 1.389 55.502 54.840 -1.213 0.000 0.745 126 L CB -1.071 39.939 42.059 -1.749 0.000 0.894 126 L HN 0.196 nan 8.230 nan 0.000 0.432 127 I N -0.518 119.741 120.570 -0.518 0.000 2.142 127 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 127 I C 2.636 178.544 176.117 -0.347 0.000 1.078 127 I CA 1.598 62.706 61.300 -0.321 0.000 1.343 127 I CB -1.491 36.371 38.000 -0.230 0.000 1.046 127 I HN 0.226 nan 8.210 nan 0.000 0.405 128 A N 0.874 123.523 122.820 -0.285 0.000 1.908 128 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 128 A C 2.563 180.029 177.584 -0.196 0.000 1.181 128 A CA 2.218 54.134 52.037 -0.201 0.000 0.627 128 A CB -0.844 18.073 19.000 -0.138 0.000 0.818 128 A HN 0.440 nan 8.150 nan 0.000 0.445 129 A N -0.439 122.251 122.820 -0.217 0.000 1.902 129 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 129 A C 2.274 179.673 177.584 -0.309 0.000 1.181 129 A CA 1.734 53.715 52.037 -0.094 0.000 0.623 129 A CB -0.532 18.576 19.000 0.179 0.000 0.818 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 R N -0.260 119.739 120.500 -0.835 0.000 2.080 130 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 130 R C 1.322 177.396 176.300 -0.376 0.000 1.137 130 R CA 2.008 57.542 56.100 -0.943 0.000 0.943 130 R CB -0.486 29.225 30.300 -0.981 0.000 0.846 130 R HN 0.406 nan 8.270 nan 0.000 0.431 131 D N 0.067 120.276 120.400 -0.318 0.000 2.263 131 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 131 D C 1.305 177.530 176.300 -0.126 0.000 0.971 131 D CA 1.301 55.180 54.000 -0.202 0.000 0.867 131 D CB -0.009 40.676 40.800 -0.191 0.000 0.929 131 D HN 0.422 nan 8.370 nan 0.000 0.492 132 A N 0.173 122.929 122.820 -0.106 0.000 2.218 132 A HA 0.022 4.342 4.320 -0.000 0.000 0.209 132 A C 0.657 178.234 177.584 -0.011 0.000 1.168 132 A CA 0.010 52.018 52.037 -0.049 0.000 0.804 132 A CB -0.182 18.800 19.000 -0.031 0.000 0.834 132 A HN 0.142 nan 8.150 nan 0.000 0.482 133 K N -0.487 119.915 120.400 0.004 0.000 3.150 133 K HA -0.127 4.193 4.320 -0.000 0.000 0.267 133 K C 0.157 176.819 176.600 0.104 0.000 1.028 133 K CA 0.437 56.762 56.287 0.064 0.000 0.753 133 K CB -2.490 30.027 32.500 0.028 0.000 1.288 133 K HN 0.799 nan 8.250 nan 0.000 0.473 134 V N -2.171 117.846 119.914 0.172 0.000 3.096 134 V HA -0.019 4.101 4.120 -0.000 0.000 0.306 134 V C 1.546 177.745 176.094 0.176 0.000 1.088 134 V CA -0.194 62.204 62.300 0.163 0.000 1.129 134 V CB 1.234 33.199 31.823 0.236 0.000 1.014 134 V HN 0.362 nan 8.190 nan 0.000 0.486 135 Q N 1.529 121.403 119.800 0.124 0.000 2.187 135 Q HA 0.127 4.467 4.340 -0.000 0.000 0.199 135 Q C 0.726 176.806 176.000 0.133 0.000 0.957 135 Q CA 1.280 57.163 55.803 0.134 0.000 0.857 135 Q CB 0.373 29.208 28.738 0.162 0.000 0.929 135 Q HN 1.051 nan 8.270 nan 0.000 0.453 136 S N -1.183 114.623 115.700 0.177 0.000 2.550 136 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 136 S C -1.502 173.199 174.600 0.169 0.000 1.145 136 S CA -0.958 57.290 58.200 0.079 0.000 0.852 136 S CB 1.436 64.608 63.200 -0.047 0.000 1.119 136 S HN 0.181 nan 8.310 nan 0.000 0.465 137 F N 1.477 121.403 119.950 -0.039 0.000 2.539 137 F HA 0.640 5.167 4.527 -0.000 0.000 0.328 137 F C -0.795 175.080 175.800 0.125 0.000 1.148 137 F CA 0.090 58.135 58.000 0.076 0.000 0.940 137 F CB 1.984 41.028 39.000 0.074 0.000 1.194 137 F HN 0.758 nan 8.300 nan 0.000 0.438 138 T N 6.183 120.639 114.554 -0.162 0.000 2.824 138 T HA 0.497 4.847 4.350 -0.000 0.000 0.282 138 T C -1.426 173.234 174.700 -0.067 0.000 0.993 138 T CA -0.436 61.638 62.100 -0.044 0.000 0.967 138 T CB 1.106 69.952 68.868 -0.037 0.000 0.960 138 T HN 0.497 nan 8.240 nan 0.000 0.441 139 Y N 0.026 120.343 120.300 0.029 0.000 2.545 139 Y HA 0.824 5.374 4.550 -0.000 0.000 0.348 139 Y C -0.493 175.389 175.900 -0.029 0.000 1.002 139 Y CA -1.930 56.238 58.100 0.114 0.000 1.039 139 Y CB 1.007 39.776 38.460 0.514 0.000 1.271 139 Y HN 0.670 nan 8.280 nan 0.000 0.467 140 A N 2.173 124.984 122.820 -0.015 0.000 2.350 140 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 140 A C 0.130 177.528 177.584 -0.309 0.000 1.231 140 A CA 0.188 51.938 52.037 -0.477 0.000 0.883 140 A CB -0.947 17.838 19.000 -0.359 0.000 1.133 140 A HN 1.198 nan 8.150 nan 0.000 0.533 141 A N 2.267 124.814 122.820 -0.454 0.000 2.517 141 A HA 0.894 5.214 4.320 -0.000 0.000 0.280 141 A C 0.455 177.877 177.584 -0.270 0.000 1.353 141 A CA -0.011 51.885 52.037 -0.236 0.000 0.907 141 A CB 0.754 19.645 19.000 -0.181 0.000 1.495 141 A HN 1.521 nan 8.150 nan 0.000 0.506 142 S N -2.017 113.566 115.700 -0.195 0.000 2.540 142 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 142 S C 0.709 175.177 174.600 -0.220 0.000 1.123 142 S CA 0.220 58.330 58.200 -0.149 0.000 0.907 142 S CB 1.419 64.570 63.200 -0.083 0.000 1.081 142 S HN 1.570 nan 8.310 nan 0.000 0.476 143 S N 2.477 117.987 115.700 -0.317 0.000 2.507 143 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 143 S C 1.749 176.219 174.600 -0.217 0.000 0.988 143 S CA 1.226 59.117 58.200 -0.516 0.000 0.944 143 S CB -0.687 61.601 63.200 -1.520 0.000 0.762 143 S HN 1.076 nan 8.310 nan 0.000 0.526 144 S N 0.747 116.361 115.700 -0.143 0.000 2.507 144 S HA -0.063 4.406 4.470 -0.000 0.000 0.235 144 S C 1.564 176.092 174.600 -0.119 0.000 0.988 144 S CA 1.065 59.231 58.200 -0.056 0.000 0.944 144 S CB -1.236 61.993 63.200 0.049 0.000 0.762 144 S HN 0.511 nan 8.310 nan 0.000 0.526 145 T N 1.163 115.567 114.554 -0.250 0.000 2.929 145 T HA 0.003 4.353 4.350 -0.000 0.000 0.271 145 T C 0.817 175.274 174.700 -0.405 0.000 1.085 145 T CA 1.056 62.933 62.100 -0.372 0.000 1.125 145 T CB -0.474 68.129 68.868 -0.441 0.000 0.874 145 T HN 0.592 nan 8.240 nan 0.000 0.494 146 Y N 1.386 121.608 120.300 -0.130 0.000 2.509 146 Y HA 0.176 4.726 4.550 -0.000 0.000 0.293 146 Y C 2.122 178.000 175.900 -0.036 0.000 1.133 146 Y CA -0.036 58.022 58.100 -0.069 0.000 1.283 146 Y CB -0.992 37.471 38.460 0.004 0.000 1.001 146 Y HN 0.319 nan 8.280 nan 0.000 0.555 147 G N 1.395 110.224 108.800 0.049 0.000 2.684 147 G HA2 -0.509 3.451 3.960 -0.000 0.000 0.332 147 G HA3 -0.509 3.451 3.960 -0.000 0.000 0.332 147 G C 0.994 175.931 174.900 0.062 0.000 1.306 147 G CA 1.178 46.293 45.100 0.025 0.000 1.002 147 G HN 0.451 nan 8.290 nan 0.000 0.545 148 D N 0.194 120.620 120.400 0.043 0.000 2.269 148 D HA -0.012 4.628 4.640 -0.000 0.000 0.208 148 D C 1.177 177.519 176.300 0.070 0.000 0.963 148 D CA 1.236 55.259 54.000 0.038 0.000 0.864 148 D CB -0.645 40.163 40.800 0.014 0.000 0.936 148 D HN 0.771 nan 8.370 nan 0.000 0.505 149 H N 2.193 121.277 119.070 0.023 0.000 3.192 149 H HA 0.010 4.566 4.556 -0.000 0.000 0.295 149 H C -1.300 174.049 175.328 0.036 0.000 0.943 149 H CA -0.537 55.532 56.048 0.035 0.000 1.416 149 H CB 0.942 30.745 29.762 0.068 0.000 1.434 149 H HN -0.041 nan 8.280 nan 0.000 0.565 150 P HA 0.044 nan 4.420 nan 0.000 0.222 150 P C 0.589 177.739 177.300 -0.250 0.000 1.157 150 P CA 0.672 63.630 63.100 -0.237 0.000 0.816 150 P CB 0.106 31.704 31.700 -0.170 0.000 0.813 151 G N 1.188 109.707 108.800 -0.468 0.000 2.568 151 G HA2 0.262 4.222 3.960 -0.000 0.000 0.231 151 G HA3 0.262 4.222 3.960 -0.000 0.000 0.231 151 G C -0.594 174.264 174.900 -0.070 0.000 1.261 151 G CA 0.089 45.070 45.100 -0.198 0.000 0.855 151 G HN 0.181 nan 8.290 nan 0.000 0.576 152 L N 2.409 123.605 121.223 -0.045 0.000 2.482 152 L HA 0.399 4.739 4.340 -0.000 0.000 0.263 152 L C -1.755 175.094 176.870 -0.034 0.000 0.957 152 L CA -1.623 53.193 54.840 -0.040 0.000 0.836 152 L CB 2.503 44.531 42.059 -0.052 0.000 1.324 152 L HN 0.533 nan 8.230 nan 0.000 0.406 153 P HA 0.330 nan 4.420 nan 0.000 0.277 153 P C -1.348 175.903 177.300 -0.082 0.000 1.271 153 P CA -0.694 62.371 63.100 -0.058 0.000 0.795 153 P CB 0.846 32.508 31.700 -0.064 0.000 1.101 154 K N 0.434 120.736 120.400 -0.162 0.000 2.234 154 K HA 0.354 4.674 4.320 -0.000 0.000 0.282 154 K C -0.068 176.418 176.600 -0.190 0.000 1.039 154 K CA -0.497 55.574 56.287 -0.360 0.000 0.928 154 K CB 1.074 32.986 32.500 -0.980 0.000 1.039 154 K HN 0.386 nan 8.250 nan 0.000 0.470 155 V N -0.423 119.452 119.914 -0.066 0.000 2.628 155 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 155 V C 1.058 177.293 176.094 0.234 0.000 1.045 155 V CA -0.809 61.537 62.300 0.077 0.000 0.905 155 V CB 1.710 33.564 31.823 0.053 0.000 0.997 155 V HN 0.610 nan 8.190 nan 0.000 0.436 156 E N 1.629 121.963 120.200 0.223 0.000 2.086 156 E HA -0.202 4.147 4.350 -0.000 0.000 0.200 156 E C 1.371 178.033 176.600 0.104 0.000 1.012 156 E CA 2.311 58.828 56.400 0.195 0.000 0.812 156 E CB -0.132 29.608 29.700 0.067 0.000 0.743 156 E HN 0.883 nan 8.360 nan 0.000 0.453 157 D N -0.372 120.064 120.400 0.060 0.000 2.348 157 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 157 D C -0.064 176.238 176.300 0.002 0.000 0.970 157 D CA 0.766 54.777 54.000 0.018 0.000 0.889 157 D CB 0.082 40.885 40.800 0.006 0.000 0.912 157 D HN 0.062 nan 8.370 nan 0.000 0.524 158 T N 2.112 116.683 114.554 0.029 0.000 2.821 158 T HA 0.480 4.830 4.350 -0.000 0.000 0.307 158 T C 0.499 175.163 174.700 -0.060 0.000 1.034 158 T CA -0.598 61.456 62.100 -0.076 0.000 0.953 158 T CB 0.812 69.608 68.868 -0.120 0.000 0.968 158 T HN 0.059 nan 8.240 nan 0.000 0.462 159 I N -0.224 120.252 120.570 -0.158 0.000 3.170 159 I HA 1.021 5.191 4.170 -0.000 0.000 0.312 159 I C 0.312 176.312 176.117 -0.195 0.000 1.085 159 I CA -1.189 60.023 61.300 -0.148 0.000 0.999 159 I CB 1.840 39.636 38.000 -0.340 0.000 1.233 159 I HN 0.567 nan 8.210 nan 0.000 0.467 160 G N 1.238 109.979 108.800 -0.098 0.000 3.107 160 G HA2 0.495 4.455 3.960 -0.000 0.000 0.232 160 G HA3 0.495 4.455 3.960 -0.000 0.000 0.232 160 G C -1.194 173.636 174.900 -0.116 0.000 1.339 160 G CA -1.004 44.077 45.100 -0.032 0.000 1.033 160 G HN 0.636 nan 8.290 nan 0.000 0.567 161 K N 1.126 121.489 120.400 -0.061 0.000 2.205 161 K HA 0.330 4.650 4.320 -0.000 0.000 0.279 161 K C -2.453 174.097 176.600 -0.082 0.000 1.027 161 K CA -1.262 54.975 56.287 -0.084 0.000 0.932 161 K CB 1.589 34.065 32.500 -0.040 0.000 1.032 161 K HN 0.119 nan 8.250 nan 0.000 0.466 162 P HA -0.021 nan 4.420 nan 0.000 0.265 162 P C -0.087 177.192 177.300 -0.034 0.000 1.193 162 P CA 0.266 63.318 63.100 -0.081 0.000 0.765 162 P CB 0.489 32.143 31.700 -0.076 0.000 0.823 163 L N 1.141 122.355 121.223 -0.016 0.000 2.640 163 L HA 0.179 4.518 4.340 -0.000 0.000 0.230 163 L C 0.676 177.556 176.870 0.018 0.000 1.123 163 L CA 0.268 55.109 54.840 0.001 0.000 0.900 163 L CB -0.021 42.041 42.059 0.005 0.000 1.146 163 L HN 0.455 nan 8.230 nan 0.000 0.484 164 S N -3.471 112.244 115.700 0.025 0.000 2.588 164 S HA 0.443 4.913 4.470 -0.000 0.000 0.269 164 S C -2.552 172.075 174.600 0.046 0.000 1.157 164 S CA -1.007 57.221 58.200 0.046 0.000 0.824 164 S CB 1.793 65.041 63.200 0.080 0.000 1.126 164 S HN -0.314 nan 8.310 nan 0.000 0.464 165 P HA -0.083 nan 4.420 nan 0.000 0.216 165 P C 1.157 178.487 177.300 0.051 0.000 1.150 165 P CA 1.021 64.146 63.100 0.042 0.000 0.837 165 P CB -0.184 31.543 31.700 0.044 0.000 0.786 166 Y N 0.951 121.234 120.300 -0.028 0.000 2.128 166 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 166 Y C 2.307 178.188 175.900 -0.032 0.000 1.154 166 Y CA 1.736 59.816 58.100 -0.034 0.000 1.149 166 Y CB -1.084 37.350 38.460 -0.043 0.000 0.976 166 Y HN -0.121 nan 8.280 nan 0.000 0.505 167 A N -0.625 122.150 122.820 -0.075 0.000 1.972 167 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 167 A C 2.330 179.818 177.584 -0.160 0.000 1.169 167 A CA 1.942 53.881 52.037 -0.163 0.000 0.635 167 A CB -1.283 17.691 19.000 -0.043 0.000 0.810 167 A HN 0.368 nan 8.150 nan 0.000 0.446 168 V N 0.539 120.398 119.914 -0.092 0.000 2.307 168 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 168 V C 3.053 179.096 176.094 -0.086 0.000 1.045 168 V CA 2.458 64.735 62.300 -0.038 0.000 1.024 168 V CB -1.471 30.341 31.823 -0.018 0.000 0.651 168 V HN 0.850 nan 8.190 nan 0.000 0.449 169 T N -1.288 113.175 114.554 -0.150 0.000 2.684 169 T HA -0.262 4.087 4.350 -0.000 0.000 0.267 169 T C 1.846 176.387 174.700 -0.264 0.000 1.036 169 T CA 1.406 63.400 62.100 -0.177 0.000 1.148 169 T CB -0.355 68.422 68.868 -0.152 0.000 0.863 169 T HN 0.374 nan 8.240 nan 0.000 0.436 170 K N -0.024 120.152 120.400 -0.374 0.000 2.097 170 K HA -0.038 4.281 4.320 -0.000 0.000 0.205 170 K C 2.125 178.597 176.600 -0.213 0.000 1.050 170 K CA 1.102 57.175 56.287 -0.357 0.000 0.938 170 K CB -0.575 31.649 32.500 -0.460 0.000 0.718 170 K HN 0.497 nan 8.250 nan 0.000 0.442 171 Y N 2.195 122.321 120.300 -0.291 0.000 2.200 171 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 171 Y C 2.064 177.827 175.900 -0.227 0.000 1.137 171 Y CA 0.632 58.591 58.100 -0.235 0.000 1.163 171 Y CB -0.437 37.899 38.460 -0.206 0.000 0.988 171 Y HN -0.273 nan 8.280 nan 0.000 0.518 172 V N 1.068 120.787 119.914 -0.325 0.000 2.594 172 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 172 V C 2.002 177.862 176.094 -0.391 0.000 1.069 172 V CA 1.910 63.962 62.300 -0.414 0.000 1.082 172 V CB -0.791 30.876 31.823 -0.261 0.000 0.680 172 V HN 0.401 nan 8.190 nan 0.000 0.469 173 N N 0.398 118.802 118.700 -0.494 0.000 2.120 173 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 173 N C 1.849 177.015 175.510 -0.573 0.000 1.024 173 N CA 1.426 53.878 53.050 -0.997 0.000 0.852 173 N CB -0.237 37.411 38.487 -1.399 0.000 1.003 173 N HN 0.594 nan 8.380 nan 0.000 0.424 174 E N 0.304 120.321 120.200 -0.304 0.000 2.072 174 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 174 E C 1.960 178.468 176.600 -0.152 0.000 0.985 174 E CA 0.585 56.935 56.400 -0.084 0.000 0.801 174 E CB -0.104 29.575 29.700 -0.035 0.000 0.750 174 E HN 0.307 nan 8.360 nan 0.000 0.452 175 L N -0.084 120.925 121.223 -0.356 0.000 1.994 175 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 175 L C 2.444 179.235 176.870 -0.132 0.000 1.071 175 L CA 1.244 55.878 54.840 -0.343 0.000 0.745 175 L CB -0.587 41.137 42.059 -0.558 0.000 0.892 175 L HN 0.165 nan 8.230 nan 0.000 0.431 176 Y N 0.146 120.407 120.300 -0.065 0.000 2.224 176 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 176 Y C 2.627 178.577 175.900 0.084 0.000 1.146 176 Y CA 0.723 58.858 58.100 0.058 0.000 1.182 176 Y CB -0.894 37.596 38.460 0.050 0.000 0.983 176 Y HN 0.125 nan 8.280 nan 0.000 0.524 177 A N -0.093 122.840 122.820 0.188 0.000 1.883 177 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 177 A C 2.009 179.712 177.584 0.198 0.000 1.186 177 A CA 2.190 54.313 52.037 0.143 0.000 0.624 177 A CB -1.016 18.085 19.000 0.167 0.000 0.822 177 A HN 0.459 nan 8.150 nan 0.000 0.444 178 D N -0.792 119.693 120.400 0.142 0.000 2.117 178 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 178 D C 1.731 178.100 176.300 0.115 0.000 0.987 178 D CA 1.480 55.541 54.000 0.103 0.000 0.829 178 D CB -0.045 40.777 40.800 0.037 0.000 0.961 178 D HN 0.140 nan 8.370 nan 0.000 0.460 179 V N -0.009 119.994 119.914 0.149 0.000 2.515 179 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 179 V C 1.937 178.099 176.094 0.113 0.000 1.058 179 V CA 1.105 63.474 62.300 0.115 0.000 1.064 179 V CB -0.637 31.280 31.823 0.157 0.000 0.675 179 V HN 0.217 nan 8.190 nan 0.000 0.461 180 F N 0.172 120.159 119.950 0.063 0.000 2.293 180 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 180 F C 2.678 178.563 175.800 0.141 0.000 1.086 180 F CA 1.493 59.586 58.000 0.155 0.000 1.375 180 F CB -0.522 38.624 39.000 0.244 0.000 1.045 180 F HN 0.107 nan 8.300 nan 0.000 0.516 181 S N -0.175 115.672 115.700 0.245 0.000 2.357 181 S HA -0.106 4.364 4.470 -0.000 0.000 0.221 181 S C 2.280 176.906 174.600 0.043 0.000 1.031 181 S CA 0.943 59.229 58.200 0.143 0.000 0.982 181 S CB -0.031 63.229 63.200 0.101 0.000 0.853 181 S HN 0.280 nan 8.310 nan 0.000 0.458 182 R N -0.216 120.279 120.500 -0.008 0.000 2.073 182 R HA -0.024 4.315 4.340 -0.000 0.000 0.234 182 R C 2.515 178.720 176.300 -0.158 0.000 1.134 182 R CA 1.826 57.885 56.100 -0.068 0.000 0.952 182 R CB -0.633 29.625 30.300 -0.069 0.000 0.850 182 R HN 0.445 nan 8.270 nan 0.000 0.433 183 C N -1.281 117.821 119.300 -0.330 0.000 2.512 183 C HA 0.088 4.547 4.460 -0.000 0.000 0.276 183 C C 1.325 175.924 174.990 -0.651 0.000 1.368 183 C CA 0.033 58.687 59.018 -0.607 0.000 1.755 183 C CB -0.369 26.756 27.740 -1.025 0.000 2.008 183 C HN 0.469 nan 8.230 nan 0.000 0.511 184 Y N -0.464 119.777 120.300 -0.099 0.000 2.471 184 Y HA 0.374 4.924 4.550 -0.000 0.000 0.249 184 Y C 1.847 177.764 175.900 0.028 0.000 1.116 184 Y CA 0.190 58.244 58.100 -0.077 0.000 1.240 184 Y CB -0.657 37.704 38.460 -0.165 0.000 1.251 184 Y HN 0.205 nan 8.280 nan 0.000 0.527 185 G N 0.871 109.761 108.800 0.149 0.000 2.160 185 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 185 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 185 G C -0.204 174.826 174.900 0.218 0.000 1.008 185 G CA 0.044 45.227 45.100 0.138 0.000 0.724 185 G HN 0.285 nan 8.290 nan 0.000 0.514 186 F N 3.100 123.128 119.950 0.131 0.000 2.368 186 F HA 0.627 5.154 4.527 -0.000 0.000 0.362 186 F C 0.685 176.560 175.800 0.126 0.000 1.137 186 F CA -0.824 57.255 58.000 0.131 0.000 1.161 186 F CB 0.693 39.800 39.000 0.179 0.000 1.265 186 F HN 0.059 nan 8.300 nan 0.000 0.530 187 S N 3.413 118.947 115.700 -0.276 0.000 2.580 187 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 187 S C 0.194 174.601 174.600 -0.320 0.000 1.329 187 S CA -0.230 57.850 58.200 -0.200 0.000 1.036 187 S CB 1.088 64.225 63.200 -0.104 0.000 0.919 187 S HN 0.791 nan 8.310 nan 0.000 0.515 188 T N -0.777 113.750 114.554 -0.045 0.000 2.816 188 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 188 T C -1.035 173.788 174.700 0.206 0.000 1.230 188 T CA -0.804 61.383 62.100 0.145 0.000 1.007 188 T CB 0.717 69.819 68.868 0.390 0.000 1.289 188 T HN 0.435 nan 8.240 nan 0.000 0.508 189 I N 1.020 121.725 120.570 0.225 0.000 2.478 189 I HA 0.555 4.725 4.170 -0.000 0.000 0.287 189 I C 0.478 176.488 176.117 -0.177 0.000 1.042 189 I CA -0.961 60.405 61.300 0.109 0.000 1.067 189 I CB 1.914 39.976 38.000 0.103 0.000 1.233 189 I HN 1.009 nan 8.210 nan 0.000 0.431 190 G N 7.139 115.735 108.800 -0.340 0.000 2.332 190 G HA2 0.657 4.617 3.960 -0.000 0.000 0.310 190 G HA3 0.657 4.617 3.960 -0.000 0.000 0.310 190 G C -0.762 173.888 174.900 -0.415 0.000 1.123 190 G CA -0.444 44.053 45.100 -1.004 0.000 0.873 190 G HN 0.463 nan 8.290 nan 0.000 0.460 191 L N 2.934 123.875 121.223 -0.471 0.000 2.295 191 L HA 0.396 4.735 4.340 -0.000 0.000 0.281 191 L C 0.511 177.220 176.870 -0.268 0.000 1.018 191 L CA -0.663 54.052 54.840 -0.208 0.000 0.841 191 L CB 1.521 43.534 42.059 -0.076 0.000 1.218 191 L HN 0.424 nan 8.230 nan 0.000 0.424 192 R N 3.799 124.274 120.500 -0.041 0.000 2.441 192 R HA 0.231 4.571 4.340 -0.000 0.000 0.300 192 R C -0.603 175.841 176.300 0.240 0.000 1.284 192 R CA -0.140 55.959 56.100 -0.001 0.000 1.069 192 R CB -0.028 30.313 30.300 0.069 0.000 1.087 192 R HN 0.471 nan 8.270 nan 0.000 0.519 193 Y N 1.743 122.088 120.300 0.075 0.000 2.457 193 Y HA 0.045 4.595 4.550 -0.000 0.000 0.341 193 Y C 0.350 176.339 175.900 0.148 0.000 1.240 193 Y CA -0.573 57.618 58.100 0.151 0.000 1.437 193 Y CB 0.619 39.129 38.460 0.082 0.000 1.328 193 Y HN 0.303 nan 8.280 nan 0.000 0.588 194 F N 1.464 121.561 119.950 0.244 0.000 2.430 194 F HA 0.254 4.781 4.527 -0.000 0.000 0.362 194 F C -0.359 175.531 175.800 0.150 0.000 1.103 194 F CA -1.739 56.358 58.000 0.162 0.000 1.045 194 F CB 0.652 39.723 39.000 0.118 0.000 1.276 194 F HN 0.456 nan 8.300 nan 0.000 0.444 195 N N 1.080 119.921 118.700 0.235 0.000 2.717 195 N HA -0.169 4.571 4.740 -0.000 0.000 0.298 195 N C -0.775 174.996 175.510 0.434 0.000 1.128 195 N CA 0.241 53.451 53.050 0.267 0.000 0.778 195 N CB -0.561 37.990 38.487 0.107 0.000 0.972 195 N HN 0.198 nan 8.380 nan 0.000 0.573 196 V N 1.876 122.016 119.914 0.377 0.000 2.775 196 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 196 V C 0.431 176.878 176.094 0.588 0.000 1.062 196 V CA -0.108 62.414 62.300 0.369 0.000 1.063 196 V CB 0.292 32.178 31.823 0.105 0.000 0.994 196 V HN 0.471 nan 8.190 nan 0.000 0.483 197 F N 0.408 120.556 119.950 0.331 0.000 2.686 197 F HA 0.995 5.522 4.527 -0.000 0.000 0.311 197 F C -0.069 175.877 175.800 0.244 0.000 1.128 197 F CA 0.002 58.120 58.000 0.197 0.000 0.946 197 F CB 1.717 40.766 39.000 0.081 0.000 1.336 197 F HN 1.020 nan 8.300 nan 0.000 0.457 198 G N 1.064 109.870 108.800 0.011 0.000 2.362 198 G HA2 0.219 4.179 3.960 -0.000 0.000 0.288 198 G HA3 0.219 4.179 3.960 -0.000 0.000 0.288 198 G C -1.779 172.971 174.900 -0.250 0.000 1.305 198 G CA -1.389 43.669 45.100 -0.071 0.000 0.910 198 G HN 0.860 nan 8.290 nan 0.000 0.518 199 R N 0.376 120.619 120.500 -0.429 0.000 2.585 199 R HA 0.402 4.742 4.340 -0.000 0.000 0.275 199 R C 0.881 176.484 176.300 -1.161 0.000 1.018 199 R CA 0.865 56.233 56.100 -1.220 0.000 1.072 199 R CB 0.044 29.678 30.300 -1.110 0.000 0.953 199 R HN 0.735 nan 8.270 nan 0.000 0.419 200 R N -0.071 119.207 120.500 -2.036 0.000 3.908 200 R HA -0.218 4.122 4.340 -0.000 0.000 0.381 200 R C -0.358 175.625 176.300 -0.528 0.000 1.135 200 R CA 0.834 56.356 56.100 -0.964 0.000 0.990 200 R CB -1.330 28.764 30.300 -0.343 0.000 1.557 200 R HN 0.695 nan 8.270 nan 0.000 0.535 201 Q N 1.880 121.173 119.800 -0.844 0.000 2.349 201 Q HA 0.075 4.415 4.340 -0.000 0.000 0.254 201 Q C -0.466 175.386 176.000 -0.247 0.000 0.980 201 Q CA -0.359 54.939 55.803 -0.841 0.000 0.924 201 Q CB 0.873 28.802 28.738 -1.347 0.000 1.209 201 Q HN -0.036 nan 8.270 nan 0.000 0.445 202 D N 6.008 126.367 120.400 -0.069 0.000 2.570 202 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 202 D C -1.632 174.743 176.300 0.125 0.000 1.171 202 D CA -0.933 53.119 54.000 0.088 0.000 0.879 202 D CB 1.194 42.121 40.800 0.212 0.000 1.143 202 D HN 0.452 nan 8.370 nan 0.000 0.511 203 P HA 0.006 nan 4.420 nan 0.000 0.245 203 P C -0.138 177.270 177.300 0.180 0.000 1.203 203 P CA -0.032 63.197 63.100 0.216 0.000 0.792 203 P CB 0.608 32.532 31.700 0.373 0.000 0.997 204 N N 0.681 119.500 118.700 0.199 0.000 2.458 204 N HA 0.435 5.175 4.740 -0.000 0.000 0.271 204 N C 0.735 176.323 175.510 0.130 0.000 1.210 204 N CA 0.557 53.701 53.050 0.157 0.000 0.978 204 N CB 0.435 39.019 38.487 0.161 0.000 1.206 204 N HN 0.082 nan 8.380 nan 0.000 0.536 205 G N -1.301 107.552 108.800 0.088 0.000 2.692 205 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 205 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 205 G C 0.414 175.298 174.900 -0.027 0.000 1.243 205 G CA -0.166 44.965 45.100 0.052 0.000 0.782 205 G HN 0.681 nan 8.290 nan 0.000 0.625 206 A N 0.212 122.928 122.820 -0.175 0.000 2.168 206 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 206 A C 1.260 178.619 177.584 -0.375 0.000 1.152 206 A CA 2.003 53.843 52.037 -0.329 0.000 0.716 206 A CB -0.196 18.486 19.000 -0.529 0.000 0.794 206 A HN 1.110 nan 8.150 nan 0.000 0.465 207 Y N -0.670 119.651 120.300 0.035 0.000 2.681 207 Y HA 0.549 5.099 4.550 -0.000 0.000 0.267 207 Y C 1.145 177.049 175.900 0.007 0.000 1.166 207 Y CA -1.007 57.101 58.100 0.014 0.000 1.209 207 Y CB -0.705 37.758 38.460 0.006 0.000 1.161 207 Y HN 0.262 nan 8.280 nan 0.000 0.534 208 A N 1.107 123.997 122.820 0.116 0.000 2.498 208 A HA 0.525 4.845 4.320 -0.000 0.000 0.239 208 A C 0.880 178.475 177.584 0.017 0.000 1.068 208 A CA 0.122 52.201 52.037 0.070 0.000 0.766 208 A CB -0.078 18.957 19.000 0.060 0.000 1.003 208 A HN 0.434 nan 8.150 nan 0.000 0.497 209 A N 1.890 124.698 122.820 -0.019 0.000 2.448 209 A HA 0.341 4.661 4.320 -0.000 0.000 0.239 209 A C 1.520 179.002 177.584 -0.171 0.000 1.080 209 A CA 0.306 52.303 52.037 -0.066 0.000 0.779 209 A CB -0.032 18.939 19.000 -0.048 0.000 1.026 209 A HN 1.863 nan 8.150 nan 0.000 0.499 210 V N 1.949 121.701 119.914 -0.271 0.000 2.282 210 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 210 V C 2.098 177.787 176.094 -0.675 0.000 1.057 210 V CA 2.636 64.567 62.300 -0.615 0.000 1.032 210 V CB -0.759 30.597 31.823 -0.779 0.000 0.645 210 V HN 0.735 nan 8.190 nan 0.000 0.447 211 I N -0.062 120.207 120.570 -0.503 0.000 2.202 211 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 211 I C -0.089 175.785 176.117 -0.406 0.000 1.091 211 I CA 1.695 62.716 61.300 -0.464 0.000 1.368 211 I CB -1.582 36.130 38.000 -0.480 0.000 1.058 211 I HN 0.379 nan 8.210 nan 0.000 0.410 212 P HA -0.175 nan 4.420 nan 0.000 0.216 212 P C 1.465 178.643 177.300 -0.204 0.000 1.153 212 P CA 1.309 64.178 63.100 -0.386 0.000 0.848 212 P CB 0.045 31.679 31.700 -0.110 0.000 0.787 213 K N -0.917 119.413 120.400 -0.117 0.000 2.002 213 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 213 K C 1.813 178.478 176.600 0.108 0.000 1.048 213 K CA 1.652 57.945 56.287 0.009 0.000 0.930 213 K CB -1.209 31.299 32.500 0.014 0.000 0.714 213 K HN 0.025 nan 8.250 nan 0.000 0.438 214 W N 1.088 122.275 121.300 -0.188 0.000 2.381 214 W HA -0.034 4.625 4.660 -0.000 0.000 0.301 214 W C 2.247 178.565 176.519 -0.334 0.000 1.205 214 W CA 1.569 58.767 57.345 -0.246 0.000 1.285 214 W CB -1.238 28.070 29.460 -0.253 0.000 1.133 214 W HN 0.124 nan 8.180 nan 0.000 0.521 215 T N 0.333 114.808 114.554 -0.132 0.000 2.708 215 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 215 T C 2.056 176.655 174.700 -0.168 0.000 1.037 215 T CA 2.518 64.470 62.100 -0.246 0.000 1.146 215 T CB -0.676 67.923 68.868 -0.449 0.000 0.865 215 T HN 0.199 nan 8.240 nan 0.000 0.435 216 S N 1.495 117.136 115.700 -0.097 0.000 2.368 216 S HA -0.088 4.382 4.470 -0.000 0.000 0.225 216 S C 2.344 176.924 174.600 -0.033 0.000 1.030 216 S CA 1.272 59.479 58.200 0.012 0.000 0.999 216 S CB -0.664 62.598 63.200 0.103 0.000 0.844 216 S HN 0.342 nan 8.310 nan 0.000 0.459 217 S N 2.001 117.666 115.700 -0.059 0.000 2.356 217 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 217 S C 1.984 176.461 174.600 -0.205 0.000 1.032 217 S CA 1.694 59.842 58.200 -0.087 0.000 1.005 217 S CB -0.496 62.656 63.200 -0.081 0.000 0.867 217 S HN 0.495 nan 8.310 nan 0.000 0.449 218 M N 0.573 119.913 119.600 -0.432 0.000 2.086 218 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 218 M C 1.991 178.123 176.300 -0.280 0.000 1.067 218 M CA 1.437 56.273 55.300 -0.773 0.000 1.116 218 M CB -0.607 31.409 32.600 -0.972 0.000 1.348 218 M HN 0.246 nan 8.290 nan 0.000 0.407 219 I N -0.050 120.417 120.570 -0.171 0.000 2.335 219 I HA -0.298 3.871 4.170 -0.000 0.000 0.251 219 I C 2.094 178.198 176.117 -0.022 0.000 1.129 219 I CA 1.403 62.665 61.300 -0.064 0.000 1.402 219 I CB -0.328 37.660 38.000 -0.021 0.000 1.069 219 I HN 0.429 nan 8.210 nan 0.000 0.424 220 Q N 0.094 119.882 119.800 -0.019 0.000 2.392 220 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 220 Q C 1.364 177.388 176.000 0.040 0.000 0.917 220 Q CA 0.578 56.386 55.803 0.008 0.000 0.939 220 Q CB 0.682 29.425 28.738 0.008 0.000 1.063 220 Q HN 0.615 nan 8.270 nan 0.000 0.516 221 G N 1.811 110.665 108.800 0.090 0.000 2.147 221 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 221 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 221 G C -0.384 174.609 174.900 0.155 0.000 1.005 221 G CA 0.201 45.407 45.100 0.177 0.000 0.713 221 G HN 0.258 nan 8.290 nan 0.000 0.515 222 D N 0.406 120.877 120.400 0.119 0.000 2.388 222 D HA 0.382 5.022 4.640 -0.000 0.000 0.254 222 D C 0.234 176.564 176.300 0.050 0.000 1.111 222 D CA -0.496 53.540 54.000 0.061 0.000 0.993 222 D CB 0.675 41.495 40.800 0.034 0.000 1.118 222 D HN 0.102 nan 8.370 nan 0.000 0.502 223 D N -0.058 120.296 120.400 -0.077 0.000 2.382 223 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 223 D C -0.319 175.694 176.300 -0.478 0.000 1.146 223 D CA 0.110 53.944 54.000 -0.276 0.000 0.897 223 D CB 1.208 41.725 40.800 -0.473 0.000 1.197 223 D HN -0.114 nan 8.370 nan 0.000 0.432 224 V N 2.605 122.199 119.914 -0.533 0.000 2.448 224 V HA 0.207 4.327 4.120 -0.000 0.000 0.295 224 V C -0.812 174.824 176.094 -0.764 0.000 1.025 224 V CA -0.683 61.246 62.300 -0.619 0.000 0.859 224 V CB 0.830 32.290 31.823 -0.605 0.000 0.988 224 V HN 0.336 nan 8.190 nan 0.000 0.431 225 Y N 4.749 124.948 120.300 -0.168 0.000 2.330 225 Y HA 0.615 5.164 4.550 -0.000 0.000 0.336 225 Y C 0.261 176.173 175.900 0.020 0.000 1.036 225 Y CA -0.810 57.230 58.100 -0.099 0.000 1.125 225 Y CB 1.340 39.809 38.460 0.014 0.000 1.194 225 Y HN 0.408 nan 8.280 nan 0.000 0.469 226 I N 4.034 124.594 120.570 -0.017 0.000 2.362 226 I HA 0.242 4.411 4.170 -0.000 0.000 0.289 226 I C -0.714 175.453 176.117 0.084 0.000 0.994 226 I CA -0.874 60.470 61.300 0.074 0.000 1.158 226 I CB 1.057 38.877 38.000 -0.301 0.000 1.315 226 I HN 0.582 nan 8.210 nan 0.000 0.451 227 N N 6.503 125.274 118.700 0.117 0.000 2.448 227 N HA 0.418 5.157 4.740 -0.000 0.000 0.250 227 N C 0.459 175.820 175.510 -0.249 0.000 1.136 227 N CA 0.296 53.346 53.050 -0.001 0.000 0.953 227 N CB 1.213 39.740 38.487 0.067 0.000 1.251 227 N HN 1.015 nan 8.380 nan 0.000 0.502 228 G N 2.653 111.159 108.800 -0.490 0.000 2.408 228 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.204 228 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.204 228 G C -0.185 174.416 174.900 -0.499 0.000 1.186 228 G CA 0.062 44.365 45.100 -1.329 0.000 1.139 228 G HN 0.475 nan 8.290 nan 0.000 0.563 229 D N 0.463 120.635 120.400 -0.380 0.000 2.349 229 D HA 0.401 5.041 4.640 -0.000 0.000 0.214 229 D C 1.852 178.220 176.300 0.113 0.000 1.063 229 D CA 1.311 55.267 54.000 -0.074 0.000 0.847 229 D CB -0.105 40.719 40.800 0.040 0.000 0.933 229 D HN 2.246 nan 8.370 nan 0.000 0.513 230 G N 0.565 109.492 108.800 0.212 0.000 2.184 230 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.264 230 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.264 230 G C 0.930 175.990 174.900 0.266 0.000 0.975 230 G CA 0.397 45.683 45.100 0.311 0.000 0.642 230 G HN 0.363 nan 8.290 nan 0.000 0.536 231 E N 0.476 120.817 120.200 0.235 0.000 2.442 231 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 231 E C 1.188 177.957 176.600 0.281 0.000 1.030 231 E CA 0.538 57.088 56.400 0.250 0.000 0.869 231 E CB -0.082 29.757 29.700 0.232 0.000 0.857 231 E HN 0.493 nan 8.360 nan 0.000 0.505 232 T N 2.287 116.981 114.554 0.232 0.000 2.933 232 T HA 0.115 4.465 4.350 -0.000 0.000 0.306 232 T C 0.468 175.293 174.700 0.209 0.000 1.045 232 T CA 0.264 62.452 62.100 0.146 0.000 1.143 232 T CB 0.470 69.442 68.868 0.174 0.000 1.003 232 T HN 0.119 nan 8.240 nan 0.000 0.540 233 S N 3.623 119.463 115.700 0.234 0.000 2.568 233 S HA 0.866 5.335 4.470 -0.000 0.000 0.293 233 S C -0.932 173.705 174.600 0.062 0.000 1.089 233 S CA -1.258 57.071 58.200 0.216 0.000 0.945 233 S CB 2.184 65.561 63.200 0.294 0.000 1.077 233 S HN 0.510 nan 8.310 nan 0.000 0.485 234 R N 0.387 120.820 120.500 -0.111 0.000 2.836 234 R HA 0.482 4.822 4.340 -0.000 0.000 0.269 234 R C -1.693 174.416 176.300 -0.318 0.000 1.010 234 R CA -0.665 55.215 56.100 -0.367 0.000 0.930 234 R CB 1.301 30.972 30.300 -1.049 0.000 1.218 234 R HN 0.826 nan 8.270 nan 0.000 0.473 235 D N 1.840 122.145 120.400 -0.158 0.000 2.622 235 D HA 0.197 4.836 4.640 -0.000 0.000 0.262 235 D C -0.603 175.725 176.300 0.046 0.000 1.189 235 D CA -0.397 53.599 54.000 -0.006 0.000 0.985 235 D CB -0.230 40.582 40.800 0.020 0.000 0.994 235 D HN 0.154 nan 8.370 nan 0.000 0.513 236 F N 1.277 121.346 119.950 0.198 0.000 2.602 236 F HA -0.005 4.522 4.527 -0.000 0.000 0.385 236 F C 1.219 177.272 175.800 0.422 0.000 1.063 236 F CA -0.219 57.933 58.000 0.253 0.000 1.233 236 F CB 0.360 39.367 39.000 0.011 0.000 1.067 236 F HN 0.176 nan 8.300 nan 0.000 0.564 237 C N 7.368 127.055 119.300 0.645 0.000 2.291 237 C HA 0.374 4.834 4.460 -0.000 0.000 0.322 237 C C -0.276 174.879 174.990 0.276 0.000 1.205 237 C CA -1.092 58.187 59.018 0.435 0.000 1.495 237 C CB -1.303 26.600 27.740 0.271 0.000 2.127 237 C HN 0.661 nan 8.230 nan 0.000 0.452 238 Y N 5.327 125.596 120.300 -0.052 0.000 2.712 238 Y HA 0.130 4.680 4.550 -0.000 0.000 0.333 238 Y C 1.159 176.827 175.900 -0.387 0.000 1.225 238 Y CA 0.215 57.924 58.100 -0.653 0.000 1.499 238 Y CB 0.415 38.582 38.460 -0.488 0.000 1.288 238 Y HN 0.790 nan 8.280 nan 0.000 0.575 239 I N 4.093 124.028 120.570 -1.057 0.000 2.229 239 I HA -0.321 3.849 4.170 -0.000 0.000 0.250 239 I C 2.041 177.723 176.117 -0.725 0.000 1.096 239 I CA 2.160 62.953 61.300 -0.845 0.000 1.358 239 I CB -0.488 37.017 38.000 -0.824 0.000 1.047 239 I HN 0.860 nan 8.210 nan 0.000 0.422 240 E N 0.744 120.432 120.200 -0.854 0.000 2.110 240 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 240 E C 1.905 178.394 176.600 -0.184 0.000 0.988 240 E CA 1.664 57.816 56.400 -0.412 0.000 0.804 240 E CB -0.393 29.097 29.700 -0.349 0.000 0.745 240 E HN 0.584 nan 8.360 nan 0.000 0.458 241 N N -0.512 118.141 118.700 -0.079 0.000 2.120 241 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 241 N C 1.695 177.191 175.510 -0.022 0.000 1.024 241 N CA 1.825 54.906 53.050 0.053 0.000 0.852 241 N CB -0.691 37.899 38.487 0.171 0.000 1.003 241 N HN 0.215 nan 8.380 nan 0.000 0.424 242 T N 1.029 115.460 114.554 -0.204 0.000 2.821 242 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 242 T C 2.202 176.702 174.700 -0.334 0.000 1.046 242 T CA 0.507 62.396 62.100 -0.352 0.000 1.139 242 T CB -0.194 68.311 68.868 -0.606 0.000 0.871 242 T HN -0.035 nan 8.240 nan 0.000 0.454 243 V N 1.732 121.446 119.914 -0.335 0.000 2.295 243 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 243 V C 2.692 178.600 176.094 -0.310 0.000 1.049 243 V CA 1.955 64.080 62.300 -0.292 0.000 1.024 243 V CB -0.707 30.956 31.823 -0.268 0.000 0.648 243 V HN 0.522 nan 8.190 nan 0.000 0.447 244 Q N 0.215 119.739 119.800 -0.460 0.000 2.061 244 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 244 Q C 2.229 177.984 176.000 -0.407 0.000 0.984 244 Q CA 2.332 57.599 55.803 -0.893 0.000 0.846 244 Q CB -0.348 27.843 28.738 -0.910 0.000 0.902 244 Q HN 0.604 nan 8.270 nan 0.000 0.421 245 A N 1.203 123.890 122.820 -0.220 0.000 1.908 245 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 245 A C 1.899 179.388 177.584 -0.158 0.000 1.181 245 A CA 1.674 53.574 52.037 -0.230 0.000 0.627 245 A CB -0.788 17.991 19.000 -0.369 0.000 0.818 245 A HN 0.545 nan 8.150 nan 0.000 0.445 246 N N 0.046 118.679 118.700 -0.113 0.000 2.058 246 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 246 N C 1.783 177.325 175.510 0.054 0.000 1.037 246 N CA 1.638 54.675 53.050 -0.022 0.000 0.848 246 N CB -0.319 38.160 38.487 -0.013 0.000 1.021 246 N HN 0.474 nan 8.380 nan 0.000 0.422 247 L N 0.659 121.921 121.223 0.064 0.000 2.083 247 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 247 L C 2.284 179.262 176.870 0.179 0.000 1.083 247 L CA 0.686 55.670 54.840 0.240 0.000 0.752 247 L CB -0.456 41.750 42.059 0.244 0.000 0.899 247 L HN 0.129 nan 8.230 nan 0.000 0.433 248 L N 0.381 121.643 121.223 0.066 0.000 2.027 248 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 248 L C 2.805 179.638 176.870 -0.061 0.000 1.074 248 L CA 2.062 56.916 54.840 0.023 0.000 0.745 248 L CB -1.061 40.990 42.059 -0.014 0.000 0.898 248 L HN 0.150 nan 8.230 nan 0.000 0.433 249 A N -0.989 121.771 122.820 -0.100 0.000 1.933 249 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 249 A C 2.406 179.916 177.584 -0.125 0.000 1.175 249 A CA 1.611 53.573 52.037 -0.126 0.000 0.628 249 A CB -0.895 18.033 19.000 -0.120 0.000 0.814 249 A HN 0.414 nan 8.150 nan 0.000 0.444 250 A N -0.511 122.231 122.820 -0.130 0.000 2.019 250 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 250 A C 2.009 179.203 177.584 -0.650 0.000 1.164 250 A CA 2.100 53.936 52.037 -0.335 0.000 0.644 250 A CB -0.800 18.042 19.000 -0.263 0.000 0.805 250 A HN 0.828 nan 8.150 nan 0.000 0.449 251 T N -3.498 110.815 114.554 -0.401 0.000 3.182 251 T HA 0.644 4.993 4.350 -0.000 0.000 0.277 251 T C 0.451 175.058 174.700 -0.154 0.000 1.013 251 T CA 0.285 62.175 62.100 -0.350 0.000 0.900 251 T CB -0.133 68.617 68.868 -0.197 0.000 1.098 251 T HN 0.535 nan 8.240 nan 0.000 0.543 252 A N 0.885 123.628 122.820 -0.128 0.000 2.366 252 A HA 0.731 5.051 4.320 -0.000 0.000 0.249 252 A C 1.033 178.593 177.584 -0.039 0.000 1.084 252 A CA -0.162 51.836 52.037 -0.066 0.000 0.794 252 A CB -0.272 18.691 19.000 -0.062 0.000 1.034 252 A HN 0.580 nan 8.150 nan 0.000 0.491 253 G N -0.710 108.084 108.800 -0.011 0.000 2.684 253 G HA2 0.369 4.329 3.960 -0.000 0.000 0.255 253 G HA3 0.369 4.329 3.960 -0.000 0.000 0.255 253 G C 0.895 175.802 174.900 0.012 0.000 1.219 253 G CA -0.394 44.708 45.100 0.003 0.000 0.901 253 G HN 0.721 nan 8.290 nan 0.000 0.548 254 L N -0.190 121.042 121.223 0.014 0.000 2.043 254 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 254 L C 2.446 179.333 176.870 0.029 0.000 1.075 254 L CA 1.488 56.339 54.840 0.018 0.000 0.752 254 L CB -0.377 41.692 42.059 0.017 0.000 0.891 254 L HN 0.478 nan 8.230 nan 0.000 0.432 255 D N 0.400 120.820 120.400 0.034 0.000 2.182 255 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 255 D C 2.057 178.399 176.300 0.070 0.000 0.986 255 D CA 1.649 55.676 54.000 0.044 0.000 0.847 255 D CB 0.079 40.905 40.800 0.043 0.000 0.942 255 D HN 0.401 nan 8.370 nan 0.000 0.467 256 A N 0.647 123.520 122.820 0.088 0.000 2.238 256 A HA 0.003 4.323 4.320 -0.000 0.000 0.208 256 A C 1.144 178.837 177.584 0.182 0.000 1.177 256 A CA 0.081 52.221 52.037 0.170 0.000 0.804 256 A CB 0.021 19.099 19.000 0.130 0.000 0.823 256 A HN 0.059 nan 8.150 nan 0.000 0.482 257 R N -0.851 119.706 120.500 0.095 0.000 2.577 257 R HA 0.248 4.588 4.340 -0.000 0.000 0.269 257 R C 0.261 176.597 176.300 0.060 0.000 1.084 257 R CA -0.067 56.078 56.100 0.074 0.000 1.163 257 R CB 0.122 30.439 30.300 0.028 0.000 1.100 257 R HN 0.327 nan 8.270 nan 0.000 0.547 258 N N 0.945 119.683 118.700 0.062 0.000 2.738 258 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 258 N C -1.503 174.020 175.510 0.020 0.000 1.047 258 N CA 0.836 53.920 53.050 0.058 0.000 0.707 258 N CB -0.201 38.310 38.487 0.041 0.000 0.937 258 N HN 0.434 nan 8.380 nan 0.000 0.545 259 Q N -0.688 119.114 119.800 0.003 0.000 2.389 259 Q HA 0.625 4.965 4.340 -0.000 0.000 0.277 259 Q C -0.474 175.393 176.000 -0.223 0.000 1.082 259 Q CA -0.772 54.922 55.803 -0.182 0.000 0.810 259 Q CB 2.135 30.661 28.738 -0.353 0.000 1.374 259 Q HN 0.309 nan 8.270 nan 0.000 0.422 260 V N -0.971 118.746 119.914 -0.329 0.000 2.581 260 V HA 0.755 4.875 4.120 -0.000 0.000 0.303 260 V C -1.271 174.624 176.094 -0.333 0.000 1.041 260 V CA -0.553 61.627 62.300 -0.200 0.000 0.907 260 V CB 1.258 33.030 31.823 -0.086 0.000 0.994 260 V HN 0.656 nan 8.190 nan 0.000 0.442 261 Y N 1.729 122.010 120.300 -0.033 0.000 2.477 261 Y HA 0.540 5.090 4.550 -0.000 0.000 0.347 261 Y C 0.329 176.263 175.900 0.056 0.000 0.981 261 Y CA -1.012 57.090 58.100 0.003 0.000 1.033 261 Y CB 1.851 40.280 38.460 -0.052 0.000 1.245 261 Y HN 0.614 nan 8.280 nan 0.000 0.455 262 N N 2.870 121.743 118.700 0.288 0.000 2.497 262 N HA 0.212 4.951 4.740 -0.000 0.000 0.268 262 N C -1.021 174.586 175.510 0.161 0.000 1.171 262 N CA 0.143 53.405 53.050 0.354 0.000 0.948 262 N CB 0.748 39.394 38.487 0.264 0.000 1.069 262 N HN 0.433 nan 8.380 nan 0.000 0.460 263 I N 1.917 122.627 120.570 0.235 0.000 2.390 263 I HA 0.526 4.696 4.170 -0.000 0.000 0.283 263 I C 0.347 176.555 176.117 0.151 0.000 1.016 263 I CA -0.473 60.835 61.300 0.013 0.000 1.151 263 I CB 0.147 38.161 38.000 0.023 0.000 1.293 263 I HN 0.517 nan 8.210 nan 0.000 0.458 264 A N 5.425 128.301 122.820 0.093 0.000 3.963 264 A HA 0.715 5.034 4.320 -0.000 0.000 0.283 264 A C -0.128 177.549 177.584 0.156 0.000 1.085 264 A CA -0.154 51.928 52.037 0.075 0.000 0.591 264 A CB 0.652 19.465 19.000 -0.311 0.000 1.632 264 A HN 0.161 nan 8.150 nan 0.000 0.761 265 V N -0.493 119.461 119.914 0.066 0.000 3.562 265 V HA 0.488 4.608 4.120 -0.000 0.000 0.270 265 V C 1.483 177.580 176.094 0.005 0.000 1.418 265 V CA 0.852 63.191 62.300 0.065 0.000 1.033 265 V CB 0.375 32.263 31.823 0.110 0.000 0.820 265 V HN 2.532 nan 8.190 nan 0.000 0.441 266 G N 0.682 109.451 108.800 -0.052 0.000 2.132 266 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.228 266 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.228 266 G C 0.373 175.259 174.900 -0.024 0.000 1.000 266 G CA -0.054 45.007 45.100 -0.065 0.000 0.693 266 G HN 1.015 nan 8.290 nan 0.000 0.515 267 G N -0.695 108.109 108.800 0.008 0.000 2.388 267 G HA2 0.648 4.608 3.960 -0.000 0.000 0.330 267 G HA3 0.648 4.608 3.960 -0.000 0.000 0.330 267 G C -0.272 174.657 174.900 0.048 0.000 1.142 267 G CA -0.555 44.570 45.100 0.043 0.000 0.908 267 G HN 0.526 nan 8.290 nan 0.000 0.473 268 R N 0.961 121.493 120.500 0.053 0.000 2.265 268 R HA 0.521 4.861 4.340 -0.000 0.000 0.328 268 R C -0.983 175.383 176.300 0.109 0.000 0.969 268 R CA -0.297 55.839 56.100 0.060 0.000 0.832 268 R CB 0.868 31.186 30.300 0.029 0.000 1.139 268 R HN 0.405 nan 8.270 nan 0.000 0.457 269 T N 3.256 117.900 114.554 0.149 0.000 2.847 269 T HA 0.189 4.539 4.350 -0.000 0.000 0.291 269 T C -0.321 174.540 174.700 0.268 0.000 0.998 269 T CA -0.669 61.574 62.100 0.238 0.000 0.967 269 T CB 1.376 70.481 68.868 0.396 0.000 0.954 269 T HN 0.709 nan 8.240 nan 0.000 0.441 270 S N 3.351 119.201 115.700 0.249 0.000 2.603 270 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 270 S C 1.533 176.328 174.600 0.326 0.000 1.317 270 S CA -0.895 57.467 58.200 0.270 0.000 1.012 270 S CB 0.451 63.798 63.200 0.245 0.000 0.926 270 S HN 0.608 nan 8.310 nan 0.000 0.539 271 L N 1.099 122.522 121.223 0.333 0.000 2.131 271 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 271 L C 2.351 179.484 176.870 0.438 0.000 1.092 271 L CA 1.053 56.132 54.840 0.400 0.000 0.759 271 L CB -0.793 41.504 42.059 0.398 0.000 0.903 271 L HN 0.686 nan 8.230 nan 0.000 0.435 272 N N -0.085 118.829 118.700 0.357 0.000 2.120 272 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 272 N C 1.833 177.599 175.510 0.427 0.000 1.024 272 N CA 1.224 54.481 53.050 0.344 0.000 0.852 272 N CB -0.180 38.507 38.487 0.333 0.000 1.003 272 N HN 0.464 nan 8.380 nan 0.000 0.424 273 Q N 0.384 120.407 119.800 0.373 0.000 2.079 273 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 273 Q C 2.089 178.279 176.000 0.317 0.000 0.974 273 Q CA 0.839 56.855 55.803 0.356 0.000 0.840 273 Q CB -0.091 28.798 28.738 0.252 0.000 0.898 273 Q HN 0.190 nan 8.270 nan 0.000 0.430 274 L N 0.468 121.860 121.223 0.281 0.000 2.042 274 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 274 L C 2.080 179.076 176.870 0.209 0.000 1.076 274 L CA 1.803 56.746 54.840 0.172 0.000 0.749 274 L CB -0.843 41.283 42.059 0.112 0.000 0.893 274 L HN 0.376 nan 8.230 nan 0.000 0.432 275 F N -0.413 119.611 119.950 0.123 0.000 2.065 275 F HA -0.309 4.218 4.527 -0.000 0.000 0.298 275 F C 1.976 177.590 175.800 -0.309 0.000 1.112 275 F CA 1.962 59.810 58.000 -0.254 0.000 1.212 275 F CB -0.499 38.110 39.000 -0.652 0.000 0.975 275 F HN 0.105 nan 8.300 nan 0.000 0.476 276 F N 0.369 120.408 119.950 0.148 0.000 2.259 276 F HA 0.013 4.539 4.527 -0.000 0.000 0.298 276 F C 2.514 178.285 175.800 -0.048 0.000 1.088 276 F CA 0.914 58.935 58.000 0.036 0.000 1.358 276 F CB -1.449 37.643 39.000 0.153 0.000 1.040 276 F HN 0.085 nan 8.300 nan 0.000 0.505 277 A N 0.362 123.259 122.820 0.130 0.000 1.877 277 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 277 A C 2.250 179.806 177.584 -0.047 0.000 1.186 277 A CA 1.421 53.485 52.037 0.046 0.000 0.620 277 A CB -1.027 17.989 19.000 0.026 0.000 0.822 277 A HN 0.369 nan 8.150 nan 0.000 0.443 278 L N -1.307 119.839 121.223 -0.129 0.000 2.056 278 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 278 L C 2.825 179.555 176.870 -0.233 0.000 1.078 278 L CA 1.546 56.273 54.840 -0.188 0.000 0.749 278 L CB -0.520 41.405 42.059 -0.223 0.000 0.901 278 L HN 0.441 nan 8.230 nan 0.000 0.433 279 R N 0.387 120.681 120.500 -0.343 0.000 2.073 279 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 279 R C 1.797 178.026 176.300 -0.119 0.000 1.134 279 R CA 1.980 57.892 56.100 -0.314 0.000 0.952 279 R CB -0.133 29.917 30.300 -0.416 0.000 0.850 279 R HN 0.322 nan 8.270 nan 0.000 0.433 280 D N -0.759 119.617 120.400 -0.040 0.000 2.178 280 D HA -0.070 4.569 4.640 -0.000 0.000 0.202 280 D C 1.683 177.978 176.300 -0.008 0.000 0.974 280 D CA 1.344 55.350 54.000 0.009 0.000 0.841 280 D CB -0.436 40.394 40.800 0.051 0.000 0.953 280 D HN 0.482 nan 8.370 nan 0.000 0.478 281 G N 0.663 109.448 108.800 -0.026 0.000 2.418 281 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 281 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 281 G C 1.752 176.642 174.900 -0.016 0.000 1.158 281 G CA 0.219 45.310 45.100 -0.014 0.000 0.771 281 G HN 0.246 nan 8.290 nan 0.000 0.545 282 L N 0.596 121.791 121.223 -0.048 0.000 2.056 282 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 282 L C 3.383 180.236 176.870 -0.029 0.000 1.078 282 L CA 0.887 55.701 54.840 -0.044 0.000 0.749 282 L CB -0.340 41.662 42.059 -0.094 0.000 0.901 282 L HN 0.297 nan 8.230 nan 0.000 0.433 283 A N -0.377 122.424 122.820 -0.031 0.000 1.972 283 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 283 A C 2.217 179.802 177.584 0.001 0.000 1.169 283 A CA 1.706 53.734 52.037 -0.015 0.000 0.635 283 A CB -0.478 18.518 19.000 -0.006 0.000 0.810 283 A HN 0.453 nan 8.150 nan 0.000 0.446 284 E N -0.048 120.154 120.200 0.004 0.000 2.204 284 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 284 E C 0.766 177.374 176.600 0.013 0.000 0.990 284 E CA 0.993 57.400 56.400 0.012 0.000 0.821 284 E CB -0.057 29.652 29.700 0.014 0.000 0.750 284 E HN 0.600 nan 8.360 nan 0.000 0.477 285 N N -0.755 117.951 118.700 0.011 0.000 2.268 285 N HA 0.045 4.785 4.740 -0.000 0.000 0.204 285 N C 0.430 175.945 175.510 0.008 0.000 1.124 285 N CA 0.749 53.807 53.050 0.014 0.000 0.838 285 N CB 1.436 39.936 38.487 0.022 0.000 0.994 285 N HN 0.249 nan 8.380 nan 0.000 0.489 286 G N 0.418 109.221 108.800 0.005 0.000 2.136 286 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 286 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 286 G C -0.170 174.729 174.900 -0.002 0.000 0.989 286 G CA -0.112 44.990 45.100 0.004 0.000 0.682 286 G HN 0.175 nan 8.290 nan 0.000 0.522 287 V N 2.115 122.022 119.914 -0.011 0.000 2.334 287 V HA 0.639 4.758 4.120 -0.000 0.000 0.281 287 V C 0.753 176.823 176.094 -0.039 0.000 1.016 287 V CA -0.091 62.197 62.300 -0.021 0.000 0.832 287 V CB 1.380 33.187 31.823 -0.026 0.000 0.999 287 V HN 0.851 nan 8.190 nan 0.000 0.439 288 S N 4.747 120.417 115.700 -0.051 0.000 2.585 288 S HA 0.755 5.225 4.470 -0.000 0.000 0.277 288 S C -1.000 173.499 174.600 -0.170 0.000 1.241 288 S CA -0.572 57.541 58.200 -0.145 0.000 1.041 288 S CB 1.447 64.566 63.200 -0.136 0.000 0.987 288 S HN 0.710 nan 8.310 nan 0.000 0.512 289 Y N 1.559 121.548 120.300 -0.519 0.000 2.323 289 Y HA 0.344 4.894 4.550 -0.000 0.000 0.322 289 Y C -0.270 175.341 175.900 -0.482 0.000 1.133 289 Y CA -0.670 57.184 58.100 -0.410 0.000 1.093 289 Y CB 1.065 39.354 38.460 -0.286 0.000 1.203 289 Y HN 0.955 nan 8.280 nan 0.000 0.427 290 H N 4.162 122.983 119.070 -0.414 0.000 2.755 290 H HA 0.332 4.888 4.556 -0.000 0.000 0.273 290 H C 0.118 175.236 175.328 -0.351 0.000 1.055 290 H CA -0.138 55.751 56.048 -0.265 0.000 1.191 290 H CB 0.690 30.362 29.762 -0.151 0.000 1.536 290 H HN 0.444 nan 8.280 nan 0.000 0.529 291 R N 2.280 122.364 120.500 -0.693 0.000 2.539 291 R HA 0.088 4.428 4.340 -0.000 0.000 0.275 291 R C 0.743 176.965 176.300 -0.130 0.000 1.077 291 R CA -0.139 55.690 56.100 -0.451 0.000 1.097 291 R CB 1.134 31.074 30.300 -0.600 0.000 1.018 291 R HN 0.450 nan 8.270 nan 0.000 0.483 292 E N 4.087 124.231 120.200 -0.093 0.000 2.318 292 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 292 E C -2.242 174.162 176.600 -0.326 0.000 1.069 292 E CA -2.143 54.178 56.400 -0.132 0.000 0.893 292 E CB 0.840 30.485 29.700 -0.092 0.000 1.076 292 E HN 0.273 nan 8.360 nan 0.000 0.414 293 P HA 0.029 nan 4.420 nan 0.000 0.272 293 P C -0.553 176.352 177.300 -0.660 0.000 1.223 293 P CA -0.414 62.112 63.100 -0.957 0.000 0.784 293 P CB 0.907 31.615 31.700 -1.654 0.000 0.923 294 V N 3.764 123.336 119.914 -0.569 0.000 2.311 294 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 294 V C -0.139 175.818 176.094 -0.229 0.000 1.022 294 V CA -0.526 61.607 62.300 -0.277 0.000 0.830 294 V CB -0.429 31.309 31.823 -0.143 0.000 1.012 294 V HN 0.378 nan 8.190 nan 0.000 0.452 295 Y N 5.445 125.708 120.300 -0.062 0.000 2.359 295 Y HA 0.565 5.115 4.550 -0.000 0.000 0.330 295 Y C 0.925 176.817 175.900 -0.013 0.000 1.143 295 Y CA -0.139 57.931 58.100 -0.051 0.000 1.318 295 Y CB 0.711 39.117 38.460 -0.090 0.000 1.234 295 Y HN 0.681 nan 8.280 nan 0.000 0.522 296 R N 0.102 120.665 120.500 0.106 0.000 2.962 296 R HA 0.475 4.815 4.340 -0.000 0.000 0.256 296 R C -1.342 174.947 176.300 -0.018 0.000 1.199 296 R CA -1.162 54.967 56.100 0.049 0.000 1.012 296 R CB 0.662 30.983 30.300 0.035 0.000 1.289 296 R HN 0.363 nan 8.270 nan 0.000 0.462 297 D N 0.558 120.957 120.400 -0.001 0.000 2.419 297 D HA 0.061 4.701 4.640 -0.000 0.000 0.236 297 D C -0.233 176.067 176.300 0.000 0.000 1.165 297 D CA 0.582 54.594 54.000 0.019 0.000 0.882 297 D CB 0.341 41.183 40.800 0.070 0.000 1.201 297 D HN 0.129 nan 8.370 nan 0.000 0.443 298 F N 0.629 120.617 119.950 0.063 0.000 2.496 298 F HA 0.052 4.578 4.527 -0.000 0.000 0.344 298 F C 1.662 177.491 175.800 0.049 0.000 1.155 298 F CA 0.193 58.229 58.000 0.059 0.000 1.302 298 F CB 0.454 39.478 39.000 0.040 0.000 1.159 298 F HN 0.026 nan 8.300 nan 0.000 0.595 299 R N 2.321 122.965 120.500 0.239 0.000 2.410 299 R HA 0.172 4.512 4.340 -0.000 0.000 0.288 299 R C -0.385 175.995 176.300 0.134 0.000 1.051 299 R CA -0.684 55.505 56.100 0.149 0.000 1.021 299 R CB 0.555 30.924 30.300 0.115 0.000 1.032 299 R HN 0.747 nan 8.270 nan 0.000 0.481 300 E N 2.405 122.663 120.200 0.097 0.000 2.392 300 E HA 0.151 4.500 4.350 -0.000 0.000 0.264 300 E C 0.440 177.075 176.600 0.059 0.000 1.024 300 E CA 0.186 56.629 56.400 0.072 0.000 0.903 300 E CB 0.564 30.300 29.700 0.060 0.000 0.963 300 E HN 0.844 nan 8.360 nan 0.000 0.432 301 G N 2.260 111.086 108.800 0.044 0.000 2.155 301 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.257 301 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.257 301 G C -0.241 174.684 174.900 0.041 0.000 0.983 301 G CA 0.472 45.594 45.100 0.038 0.000 0.676 301 G HN 0.754 nan 8.290 nan 0.000 0.528 302 D N -0.090 120.338 120.400 0.047 0.000 2.264 302 D HA 0.486 5.125 4.640 -0.000 0.000 0.250 302 D C 0.709 177.024 176.300 0.024 0.000 1.113 302 D CA -0.315 53.716 54.000 0.051 0.000 0.871 302 D CB 1.366 42.223 40.800 0.096 0.000 1.167 302 D HN 0.096 nan 8.370 nan 0.000 0.447 303 V N 4.714 124.640 119.914 0.021 0.000 2.614 303 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 303 V C 1.444 177.524 176.094 -0.024 0.000 1.049 303 V CA -0.242 62.060 62.300 0.003 0.000 1.038 303 V CB 1.375 33.211 31.823 0.021 0.000 0.980 303 V HN 0.571 nan 8.190 nan 0.000 0.481 304 R N 3.011 123.460 120.500 -0.085 0.000 2.056 304 R HA 0.029 4.368 4.340 -0.000 0.000 0.227 304 R C 0.563 176.670 176.300 -0.321 0.000 1.149 304 R CA 1.497 57.457 56.100 -0.232 0.000 0.937 304 R CB -0.004 30.101 30.300 -0.326 0.000 0.835 304 R HN 0.766 nan 8.270 nan 0.000 0.430 305 H N -1.329 117.761 119.070 0.034 0.000 2.538 305 H HA 0.455 5.011 4.556 -0.000 0.000 0.353 305 H C -1.122 174.229 175.328 0.039 0.000 1.109 305 H CA -0.618 55.450 56.048 0.034 0.000 1.192 305 H CB 1.936 31.711 29.762 0.022 0.000 1.555 305 H HN 0.155 nan 8.280 nan 0.000 0.518 306 S N 3.437 119.248 115.700 0.184 0.000 2.789 306 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 306 S C -1.573 173.152 174.600 0.208 0.000 1.153 306 S CA -0.615 57.699 58.200 0.191 0.000 1.084 306 S CB 0.093 63.384 63.200 0.151 0.000 1.036 306 S HN 0.404 nan 8.310 nan 0.000 0.484 307 L N 4.981 126.304 121.223 0.167 0.000 2.438 307 L HA 0.907 5.247 4.340 -0.000 0.000 0.270 307 L C -0.449 176.366 176.870 -0.092 0.000 0.972 307 L CA -0.175 54.679 54.840 0.024 0.000 0.831 307 L CB 1.659 43.711 42.059 -0.012 0.000 1.273 307 L HN 0.702 nan 8.230 nan 0.000 0.405 308 A N 2.844 125.425 122.820 -0.398 0.000 2.306 308 A HA 0.587 4.907 4.320 -0.000 0.000 0.314 308 A C -0.926 176.497 177.584 -0.270 0.000 1.164 308 A CA -0.511 51.177 52.037 -0.581 0.000 0.822 308 A CB 0.615 18.724 19.000 -1.485 0.000 1.130 308 A HN 0.696 nan 8.150 nan 0.000 0.496 309 D N 2.272 122.579 120.400 -0.154 0.000 2.373 309 D HA 0.312 4.951 4.640 -0.000 0.000 0.227 309 D C 0.546 176.834 176.300 -0.019 0.000 1.091 309 D CA -0.317 53.647 54.000 -0.060 0.000 0.840 309 D CB 0.734 41.522 40.800 -0.021 0.000 1.060 309 D HN 0.472 nan 8.370 nan 0.000 0.502 310 I N 0.809 121.385 120.570 0.010 0.000 3.891 310 I HA 0.138 4.308 4.170 -0.000 0.000 0.331 310 I C 1.084 177.281 176.117 0.133 0.000 1.406 310 I CA -0.493 60.865 61.300 0.097 0.000 1.139 310 I CB 0.244 38.352 38.000 0.180 0.000 1.056 310 I HN -0.010 nan 8.210 nan 0.000 0.399 311 S N 1.786 117.540 115.700 0.089 0.000 2.370 311 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 311 S C 1.949 176.623 174.600 0.123 0.000 1.033 311 S CA 1.795 60.047 58.200 0.087 0.000 1.011 311 S CB -0.234 63.001 63.200 0.059 0.000 0.852 311 S HN 0.598 nan 8.310 nan 0.000 0.457 312 K N 1.332 121.822 120.400 0.150 0.000 2.032 312 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 312 K C 2.266 179.061 176.600 0.325 0.000 1.048 312 K CA 1.310 57.725 56.287 0.212 0.000 0.927 312 K CB -0.376 32.235 32.500 0.185 0.000 0.712 312 K HN 0.308 nan 8.250 nan 0.000 0.441 313 A N 0.895 123.907 122.820 0.320 0.000 1.933 313 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 313 A C 2.290 179.947 177.584 0.121 0.000 1.175 313 A CA 1.815 53.912 52.037 0.101 0.000 0.628 313 A CB -0.716 18.261 19.000 -0.040 0.000 0.814 313 A HN 0.501 nan 8.150 nan 0.000 0.444 314 A N -0.063 122.871 122.820 0.190 0.000 1.877 314 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 314 A C 2.138 179.776 177.584 0.089 0.000 1.186 314 A CA 1.827 53.946 52.037 0.135 0.000 0.620 314 A CB -0.390 18.667 19.000 0.095 0.000 0.822 314 A HN 0.552 nan 8.150 nan 0.000 0.443 315 K N -0.505 119.954 120.400 0.098 0.000 2.007 315 K HA 0.079 4.399 4.320 -0.000 0.000 0.206 315 K C 1.876 178.526 176.600 0.084 0.000 1.047 315 K CA 1.325 57.661 56.287 0.082 0.000 0.937 315 K CB -0.320 32.231 32.500 0.085 0.000 0.718 315 K HN 0.423 nan 8.250 nan 0.000 0.438 316 L N 0.526 121.823 121.223 0.122 0.000 2.209 316 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 316 L C 2.044 178.928 176.870 0.023 0.000 1.094 316 L CA 0.789 55.702 54.840 0.121 0.000 0.790 316 L CB -0.074 42.159 42.059 0.290 0.000 0.932 316 L HN 0.142 nan 8.230 nan 0.000 0.447 317 L N -1.057 120.126 121.223 -0.065 0.000 2.556 317 L HA 0.274 4.613 4.340 -0.000 0.000 0.226 317 L C 1.330 178.194 176.870 -0.010 0.000 1.089 317 L CA 0.495 55.263 54.840 -0.119 0.000 0.864 317 L CB 0.079 41.949 42.059 -0.316 0.000 1.067 317 L HN 0.403 nan 8.230 nan 0.000 0.477 318 G N -0.012 108.808 108.800 0.034 0.000 2.147 318 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.244 318 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.244 318 G C 0.076 175.025 174.900 0.081 0.000 1.005 318 G CA -0.089 45.042 45.100 0.052 0.000 0.713 318 G HN 0.278 nan 8.290 nan 0.000 0.515 319 Y N 0.663 120.929 120.300 -0.058 0.000 2.721 319 Y HA 0.356 4.905 4.550 -0.000 0.000 0.329 319 Y C 0.409 176.289 175.900 -0.033 0.000 1.211 319 Y CA -0.207 57.853 58.100 -0.067 0.000 1.512 319 Y CB 0.557 38.960 38.460 -0.093 0.000 1.249 319 Y HN 0.937 nan 8.280 nan 0.000 0.549 320 A N 9.372 131.904 122.820 -0.480 0.000 3.007 320 A HA 0.381 4.701 4.320 -0.000 0.000 0.314 320 A C -2.892 174.404 177.584 -0.480 0.000 1.153 320 A CA -1.398 50.380 52.037 -0.432 0.000 0.780 320 A CB 0.055 18.957 19.000 -0.163 0.000 1.258 320 A HN 0.580 nan 8.150 nan 0.000 0.460 321 P HA 0.151 nan 4.420 nan 0.000 0.268 321 P C -0.263 176.929 177.300 -0.180 0.000 1.204 321 P CA 0.180 63.060 63.100 -0.367 0.000 0.768 321 P CB 1.225 32.736 31.700 -0.314 0.000 0.842 322 K N 1.652 121.988 120.400 -0.106 0.000 2.374 322 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 322 K C -0.199 176.165 176.600 -0.393 0.000 1.040 322 K CA 0.097 56.232 56.287 -0.254 0.000 1.085 322 K CB 0.273 32.569 32.500 -0.341 0.000 0.873 322 K HN 0.494 nan 8.250 nan 0.000 0.539 323 Y N 2.153 122.466 120.300 0.023 0.000 2.345 323 Y HA 0.139 4.689 4.550 -0.000 0.000 0.331 323 Y C 0.210 176.155 175.900 0.075 0.000 0.959 323 Y CA -1.941 56.183 58.100 0.040 0.000 1.204 323 Y CB 0.857 39.378 38.460 0.102 0.000 1.135 323 Y HN 0.067 nan 8.280 nan 0.000 0.477 324 D N -0.140 120.360 120.400 0.165 0.000 2.423 324 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 324 D C 0.902 177.354 176.300 0.254 0.000 1.174 324 D CA -0.569 53.536 54.000 0.176 0.000 1.008 324 D CB 0.756 41.617 40.800 0.101 0.000 1.101 324 D HN 0.223 nan 8.370 nan 0.000 0.516 325 V N 0.222 120.303 119.914 0.278 0.000 2.287 325 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 325 V C 2.401 178.631 176.094 0.226 0.000 1.053 325 V CA 2.279 64.775 62.300 0.327 0.000 1.027 325 V CB -0.955 30.988 31.823 0.201 0.000 0.646 325 V HN 0.624 nan 8.190 nan 0.000 0.447 326 S N 0.295 116.074 115.700 0.132 0.000 2.359 326 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 326 S C 2.248 176.891 174.600 0.070 0.000 1.035 326 S CA 1.585 59.834 58.200 0.082 0.000 1.018 326 S CB -0.622 62.615 63.200 0.061 0.000 0.876 326 S HN 0.675 nan 8.310 nan 0.000 0.448 327 A N 1.398 124.258 122.820 0.067 0.000 1.933 327 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 327 A C 2.328 179.847 177.584 -0.108 0.000 1.175 327 A CA 1.806 53.860 52.037 0.029 0.000 0.628 327 A CB -1.406 17.646 19.000 0.085 0.000 0.814 327 A HN 0.530 nan 8.150 nan 0.000 0.444 328 G N -0.686 108.031 108.800 -0.138 0.000 2.418 328 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 328 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 328 G C 1.509 176.405 174.900 -0.005 0.000 1.158 328 G CA 1.171 45.937 45.100 -0.557 0.000 0.771 328 G HN 0.310 nan 8.290 nan 0.000 0.545 329 V N 1.551 121.614 119.914 0.249 0.000 2.343 329 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 329 V C 3.328 179.479 176.094 0.096 0.000 1.051 329 V CA 1.970 64.385 62.300 0.192 0.000 1.036 329 V CB -0.756 31.101 31.823 0.056 0.000 0.654 329 V HN 0.471 nan 8.190 nan 0.000 0.451 330 A N -0.444 122.401 122.820 0.041 0.000 1.940 330 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 330 A C 2.182 179.786 177.584 0.035 0.000 1.176 330 A CA 1.760 53.816 52.037 0.032 0.000 0.631 330 A CB -0.449 18.562 19.000 0.019 0.000 0.814 330 A HN 0.528 nan 8.150 nan 0.000 0.446 331 L N -1.418 119.793 121.223 -0.022 0.000 2.179 331 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 331 L C 2.960 179.903 176.870 0.121 0.000 1.096 331 L CA 0.780 55.620 54.840 -0.000 0.000 0.779 331 L CB -0.371 41.593 42.059 -0.158 0.000 0.922 331 L HN 0.423 nan 8.230 nan 0.000 0.443 332 A N -0.355 122.574 122.820 0.182 0.000 1.898 332 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 332 A C 2.291 180.131 177.584 0.426 0.000 1.183 332 A CA 0.832 53.069 52.037 0.332 0.000 0.622 332 A CB -0.222 19.039 19.000 0.434 0.000 0.824 332 A HN 0.176 nan 8.150 nan 0.000 0.444 333 M N -0.315 119.457 119.600 0.287 0.000 2.082 333 M HA -0.120 4.360 4.480 -0.000 0.000 0.258 333 M C -0.394 176.056 176.300 0.249 0.000 1.069 333 M CA 1.778 57.228 55.300 0.250 0.000 1.102 333 M CB -2.564 30.105 32.600 0.116 0.000 1.336 333 M HN 0.136 nan 8.290 nan 0.000 0.404 334 P HA -0.179 nan 4.420 nan 0.000 0.216 334 P C 1.441 178.834 177.300 0.154 0.000 1.150 334 P CA 1.183 64.367 63.100 0.140 0.000 0.837 334 P CB -0.321 31.447 31.700 0.112 0.000 0.786 335 W N -0.725 120.595 121.300 0.032 0.000 2.355 335 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 335 W C 1.977 178.438 176.519 -0.096 0.000 1.206 335 W CA 1.495 58.797 57.345 -0.073 0.000 1.284 335 W CB -1.041 28.304 29.460 -0.190 0.000 1.145 335 W HN -0.078 nan 8.180 nan 0.000 0.502 336 Y N 0.061 120.547 120.300 0.310 0.000 2.242 336 Y HA -0.205 4.344 4.550 -0.000 0.000 0.291 336 Y C 2.379 178.299 175.900 0.033 0.000 1.137 336 Y CA 1.834 60.042 58.100 0.181 0.000 1.181 336 Y CB -0.747 37.854 38.460 0.235 0.000 0.989 336 Y HN -0.072 nan 8.280 nan 0.000 0.527 337 I N -0.623 120.035 120.570 0.146 0.000 2.179 337 I HA -0.358 3.812 4.170 -0.000 0.000 0.242 337 I C 2.191 178.284 176.117 -0.041 0.000 1.088 337 I CA 1.548 62.877 61.300 0.049 0.000 1.357 337 I CB -0.325 37.699 38.000 0.041 0.000 1.051 337 I HN 0.279 nan 8.210 nan 0.000 0.409 338 M N -0.722 118.815 119.600 -0.106 0.000 2.229 338 M HA -0.190 4.289 4.480 -0.000 0.000 0.264 338 M C 2.271 178.420 176.300 -0.251 0.000 1.063 338 M CA 1.665 56.859 55.300 -0.177 0.000 1.114 338 M CB -0.339 32.137 32.600 -0.207 0.000 1.387 338 M HN 0.182 nan 8.290 nan 0.000 0.420 339 F N 1.110 120.726 119.950 -0.557 0.000 2.234 339 F HA -0.087 4.439 4.527 -0.000 0.000 0.299 339 F C 1.496 177.114 175.800 -0.303 0.000 1.087 339 F CA 1.347 58.982 58.000 -0.609 0.000 1.340 339 F CB 0.040 38.445 39.000 -0.992 0.000 1.031 339 F HN -0.019 nan 8.300 nan 0.000 0.500 340 L N 0.732 121.833 121.223 -0.204 0.000 2.667 340 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 340 L C 0.953 177.722 176.870 -0.169 0.000 1.138 340 L CA -0.274 54.444 54.840 -0.204 0.000 0.921 340 L CB -0.775 41.262 42.059 -0.036 0.000 1.180 340 L HN 0.006 nan 8.230 nan 0.000 0.487 341 K N 0.000 120.297 120.400 -0.172 0.000 2.780 341 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 341 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 341 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543