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 2v28_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTKYVSKVPD EHGFIEWSTE ENLIWQELFT RQIACIKDKA CDEYHEGLAK DATA SEQUENCE LNLPTDRIPQ LDEVSKVLKV STGWECYPVP ALIGFGEFFR LLSEKKFPVA DATA SEQUENCE TFIRSREEMD YLQEPDIFHE IFGHCPLLTN SSFANYTEAY GKMGLNATKE DATA SEQUENCE QRVFLARLYW FTIEFGLLDT PKGLRIYGGG VLSSPGETDY AMNNTDVDRK DATA SEQUENCE PFDILDVLRT PYRIDIMQPI YYMLTKVSDL DEIRKFEVDD IMELVAQAEA DATA SEQUENCE LGLHEAKFPV KKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.652 3.960 -0.513 0.000 0.244 4 G C 0.000 174.867 174.900 -0.055 0.000 0.946 4 G CA 0.000 45.115 45.100 0.025 0.000 0.502 5 T N 0.947 115.415 114.554 -0.144 0.000 2.912 5 T HA 0.563 4.605 4.350 -0.513 0.000 0.299 5 T C -0.838 173.525 174.700 -0.562 0.000 1.052 5 T CA -0.637 61.221 62.100 -0.403 0.000 0.996 5 T CB 2.214 70.699 68.868 -0.639 0.000 1.070 5 T HN 0.500 nan 8.240 nan 0.000 0.465 6 K N 2.887 123.013 120.400 -0.456 0.000 2.285 6 K HA 0.282 4.294 4.320 -0.513 0.000 0.286 6 K C -1.274 175.020 176.600 -0.509 0.000 1.072 6 K CA -0.247 55.818 56.287 -0.370 0.000 0.913 6 K CB 0.318 32.700 32.500 -0.198 0.000 1.067 6 K HN 0.630 nan 8.250 nan 0.000 0.479 7 Y N 1.813 121.905 120.300 -0.347 0.000 2.387 7 Y HA 0.377 4.621 4.550 -0.511 0.000 0.330 7 Y C 0.073 175.674 175.900 -0.499 0.000 1.133 7 Y CA -0.925 56.808 58.100 -0.612 0.000 1.152 7 Y CB 1.962 39.542 38.460 -1.467 0.000 1.215 7 Y HN 0.130 nan 8.280 nan 0.000 0.466 8 V N 1.360 121.166 119.914 -0.180 0.000 2.638 8 V HA 0.279 4.091 4.120 -0.513 0.000 0.306 8 V C -0.394 175.748 176.094 0.080 0.000 1.052 8 V CA -1.222 61.049 62.300 -0.050 0.000 0.885 8 V CB 1.851 33.662 31.823 -0.020 0.000 0.999 8 V HN 0.804 nan 8.190 nan 0.000 0.424 9 S N 3.500 119.285 115.700 0.143 0.000 2.537 9 S HA 0.169 4.331 4.470 -0.513 0.000 0.286 9 S C 0.249 174.903 174.600 0.088 0.000 1.299 9 S CA -0.205 58.116 58.200 0.203 0.000 1.067 9 S CB 0.106 63.405 63.200 0.165 0.000 0.864 9 S HN 0.599 nan 8.310 nan 0.000 0.494 10 K N 1.825 122.251 120.400 0.044 0.000 2.382 10 K HA 0.161 4.173 4.320 -0.513 0.000 0.275 10 K C 0.125 176.668 176.600 -0.095 0.000 1.009 10 K CA -0.362 55.867 56.287 -0.097 0.000 0.970 10 K CB 0.531 32.831 32.500 -0.333 0.000 0.934 10 K HN 0.488 nan 8.250 nan 0.000 0.479 11 V N 1.959 121.819 119.914 -0.090 0.000 2.461 11 V HA 0.348 4.160 4.120 -0.513 0.000 0.275 11 V C -2.233 173.810 176.094 -0.086 0.000 1.047 11 V CA -1.533 60.726 62.300 -0.067 0.000 0.955 11 V CB 0.524 32.322 31.823 -0.042 0.000 0.988 11 V HN 0.627 nan 8.190 nan 0.000 0.471 12 P HA 0.481 nan 4.420 nan 0.000 0.281 12 P C -0.612 176.691 177.300 0.005 0.000 1.281 12 P CA -0.504 62.566 63.100 -0.049 0.000 0.811 12 P CB 0.546 32.219 31.700 -0.044 0.000 1.154 13 D N -0.409 120.035 120.400 0.075 0.000 2.349 13 D HA -0.018 4.314 4.640 -0.513 0.000 0.239 13 D C 1.384 177.704 176.300 0.032 0.000 1.315 13 D CA 0.132 54.201 54.000 0.115 0.000 0.937 13 D CB 0.328 41.283 40.800 0.258 0.000 1.133 13 D HN 0.346 nan 8.370 nan 0.000 0.489 14 E N -0.675 119.512 120.200 -0.022 0.000 2.285 14 E HA -0.116 3.926 4.350 -0.513 0.000 0.194 14 E C 1.122 177.623 176.600 -0.166 0.000 0.997 14 E CA 0.459 56.773 56.400 -0.144 0.000 0.845 14 E CB -0.024 29.549 29.700 -0.212 0.000 0.782 14 E HN 0.450 nan 8.360 nan 0.000 0.491 15 H N -0.006 119.087 119.070 0.038 0.000 2.562 15 H HA 0.055 4.303 4.556 -0.514 0.000 0.272 15 H C 1.213 176.584 175.328 0.071 0.000 1.019 15 H CA 0.780 56.857 56.048 0.048 0.000 1.160 15 H CB 0.123 29.913 29.762 0.046 0.000 1.334 15 H HN 0.291 nan 8.280 nan 0.000 0.611 16 G N 1.287 110.168 108.800 0.135 0.000 2.176 16 G HA2 -0.300 3.352 3.960 -0.513 0.000 0.252 16 G HA3 -0.300 3.352 3.960 -0.513 0.000 0.252 16 G C -0.107 174.867 174.900 0.124 0.000 1.024 16 G CA 0.099 45.252 45.100 0.089 0.000 0.755 16 G HN 0.431 nan 8.290 nan 0.000 0.507 17 F N 0.652 120.620 119.950 0.031 0.000 2.396 17 F HA 0.709 4.928 4.527 -0.512 0.000 0.343 17 F C 0.535 176.296 175.800 -0.065 0.000 1.104 17 F CA -1.062 56.940 58.000 0.003 0.000 1.161 17 F CB 0.530 39.538 39.000 0.013 0.000 1.146 17 F HN 0.067 nan 8.300 nan 0.000 0.522 18 I N 5.086 125.179 120.570 -0.794 0.000 2.441 18 I HA 0.221 4.083 4.170 -0.513 0.000 0.295 18 I C -0.526 174.992 176.117 -0.998 0.000 0.994 18 I CA -0.778 60.071 61.300 -0.751 0.000 1.144 18 I CB 1.833 39.347 38.000 -0.811 0.000 1.314 18 I HN 0.565 nan 8.210 nan 0.000 0.445 19 E N 5.571 125.448 120.200 -0.537 0.000 2.089 19 E HA 0.212 4.254 4.350 -0.513 0.000 0.284 19 E C -1.541 174.820 176.600 -0.397 0.000 1.023 19 E CA -0.531 55.720 56.400 -0.247 0.000 0.819 19 E CB 0.738 30.455 29.700 0.028 0.000 1.076 19 E HN 0.334 nan 8.360 nan 0.000 0.396 20 W N 2.851 124.109 121.300 -0.070 0.000 2.376 20 W HA 0.204 4.556 4.660 -0.513 0.000 0.322 20 W C 0.703 177.228 176.519 0.010 0.000 1.160 20 W CA -0.788 56.535 57.345 -0.037 0.000 1.218 20 W CB 1.187 30.599 29.460 -0.080 0.000 1.205 20 W HN 0.405 nan 8.180 nan 0.000 0.559 21 S N 0.277 116.138 115.700 0.268 0.000 2.614 21 S HA 0.164 4.326 4.470 -0.513 0.000 0.265 21 S C 0.990 175.687 174.600 0.161 0.000 1.303 21 S CA -0.144 58.160 58.200 0.173 0.000 1.000 21 S CB 1.222 64.508 63.200 0.144 0.000 0.935 21 S HN 0.535 nan 8.310 nan 0.000 0.551 22 T N 1.242 115.864 114.554 0.114 0.000 2.653 22 T HA -0.198 3.844 4.350 -0.513 0.000 0.268 22 T C 1.679 176.431 174.700 0.088 0.000 1.035 22 T CA 2.157 64.311 62.100 0.089 0.000 1.154 22 T CB -0.725 68.183 68.868 0.067 0.000 0.862 22 T HN 0.886 nan 8.240 nan 0.000 0.441 23 E N 1.472 121.728 120.200 0.093 0.000 2.051 23 E HA -0.175 3.867 4.350 -0.513 0.000 0.192 23 E C 2.078 178.742 176.600 0.106 0.000 0.991 23 E CA 1.668 58.122 56.400 0.090 0.000 0.799 23 E CB -0.276 29.478 29.700 0.090 0.000 0.748 23 E HN 0.624 nan 8.360 nan 0.000 0.449 24 E N -0.095 120.195 120.200 0.150 0.000 2.058 24 E HA -0.193 3.849 4.350 -0.513 0.000 0.194 24 E C 1.983 178.633 176.600 0.084 0.000 0.997 24 E CA 1.226 57.724 56.400 0.163 0.000 0.801 24 E CB -0.207 29.689 29.700 0.326 0.000 0.746 24 E HN 0.296 nan 8.360 nan 0.000 0.450 25 N N 0.632 119.377 118.700 0.075 0.000 2.223 25 N HA -0.113 4.319 4.740 -0.513 0.000 0.185 25 N C 1.841 177.403 175.510 0.086 0.000 1.016 25 N CA 0.748 53.817 53.050 0.031 0.000 0.863 25 N CB -0.109 38.389 38.487 0.020 0.000 0.983 25 N HN 0.163 nan 8.380 nan 0.000 0.429 26 L N 0.448 121.714 121.223 0.073 0.000 2.109 26 L HA 0.000 4.032 4.340 -0.513 0.000 0.207 26 L C 2.095 178.989 176.870 0.041 0.000 1.086 26 L CA 0.567 55.440 54.840 0.056 0.000 0.760 26 L CB -0.181 41.904 42.059 0.043 0.000 0.910 26 L HN 0.075 nan 8.230 nan 0.000 0.437 27 I N -1.163 119.433 120.570 0.044 0.000 2.163 27 I HA -0.372 3.490 4.170 -0.513 0.000 0.243 27 I C 2.396 178.490 176.117 -0.038 0.000 1.085 27 I CA 1.536 62.836 61.300 0.000 0.000 1.347 27 I CB -0.443 37.573 38.000 0.028 0.000 1.044 27 I HN 0.538 nan 8.210 nan 0.000 0.408 28 W N 1.965 123.172 121.300 -0.155 0.000 2.335 28 W HA -0.306 4.043 4.660 -0.518 0.000 0.311 28 W C 2.462 178.915 176.519 -0.110 0.000 1.213 28 W CA 2.118 59.374 57.345 -0.149 0.000 1.274 28 W CB -0.421 28.967 29.460 -0.119 0.000 1.148 28 W HN 0.296 nan 8.180 nan 0.000 0.498 29 Q N 0.410 120.302 119.800 0.153 0.000 2.084 29 Q HA -0.287 3.745 4.340 -0.513 0.000 0.202 29 Q C 2.315 178.282 176.000 -0.055 0.000 0.978 29 Q CA 2.267 58.113 55.803 0.071 0.000 0.844 29 Q CB -0.464 28.320 28.738 0.075 0.000 0.898 29 Q HN 0.443 nan 8.270 nan 0.000 0.426 30 E N -0.046 120.089 120.200 -0.108 0.000 2.047 30 E HA -0.184 3.858 4.350 -0.513 0.000 0.191 30 E C 2.083 178.505 176.600 -0.298 0.000 0.987 30 E CA 1.036 57.344 56.400 -0.153 0.000 0.799 30 E CB -0.101 29.525 29.700 -0.125 0.000 0.752 30 E HN 0.430 nan 8.360 nan 0.000 0.449 31 L N -0.042 120.864 121.223 -0.528 0.000 2.017 31 L HA -0.156 3.876 4.340 -0.513 0.000 0.208 31 L C 2.463 178.743 176.870 -0.984 0.000 1.073 31 L CA 1.218 55.464 54.840 -0.989 0.000 0.745 31 L CB -0.503 40.487 42.059 -1.781 0.000 0.894 31 L HN 0.220 nan 8.230 nan 0.000 0.432 32 F N 0.634 120.044 119.950 -0.900 0.000 2.075 32 F HA -0.264 3.956 4.527 -0.512 0.000 0.297 32 F C 2.588 178.205 175.800 -0.305 0.000 1.113 32 F CA 2.147 59.817 58.000 -0.550 0.000 1.218 32 F CB -0.234 38.541 39.000 -0.376 0.000 0.984 32 F HN -0.047 nan 8.300 nan 0.000 0.472 33 T N 1.151 115.738 114.554 0.054 0.000 2.622 33 T HA -0.277 3.765 4.350 -0.513 0.000 0.266 33 T C 2.053 176.725 174.700 -0.047 0.000 1.047 33 T CA 1.899 64.032 62.100 0.056 0.000 1.159 33 T CB -0.512 68.371 68.868 0.025 0.000 0.863 33 T HN 0.358 nan 8.240 nan 0.000 0.422 34 R N 0.911 121.336 120.500 -0.125 0.000 2.120 34 R HA -0.116 3.916 4.340 -0.513 0.000 0.234 34 R C 2.259 178.480 176.300 -0.133 0.000 1.123 34 R CA 1.598 57.625 56.100 -0.121 0.000 0.975 34 R CB -0.274 29.942 30.300 -0.141 0.000 0.866 34 R HN 0.286 nan 8.270 nan 0.000 0.446 35 Q N 0.905 120.571 119.800 -0.223 0.000 2.123 35 Q HA 0.023 4.055 4.340 -0.513 0.000 0.196 35 Q C 1.949 177.912 176.000 -0.062 0.000 0.958 35 Q CA 1.109 56.799 55.803 -0.188 0.000 0.841 35 Q CB -0.147 28.372 28.738 -0.365 0.000 0.915 35 Q HN 0.407 nan 8.270 nan 0.000 0.455 36 I N 0.244 120.765 120.570 -0.081 0.000 2.335 36 I HA -0.242 3.620 4.170 -0.513 0.000 0.251 36 I C 1.807 177.963 176.117 0.064 0.000 1.129 36 I CA 1.390 62.722 61.300 0.054 0.000 1.402 36 I CB -0.264 37.775 38.000 0.066 0.000 1.069 36 I HN 0.275 nan 8.210 nan 0.000 0.424 37 A N -0.950 121.886 122.820 0.025 0.000 1.898 37 A HA -0.268 3.744 4.320 -0.513 0.000 0.216 37 A C 2.502 180.095 177.584 0.015 0.000 1.181 37 A CA 1.661 53.710 52.037 0.019 0.000 0.620 37 A CB -1.532 17.470 19.000 0.004 0.000 0.819 37 A HN 0.623 nan 8.150 nan 0.000 0.442 38 C N -0.073 119.229 119.300 0.002 0.000 2.435 38 C HA 0.065 4.217 4.460 -0.513 0.000 0.279 38 C C 2.315 177.307 174.990 0.003 0.000 1.321 38 C CA 1.006 60.021 59.018 -0.005 0.000 1.752 38 C CB -1.290 26.438 27.740 -0.021 0.000 1.959 38 C HN 0.663 nan 8.230 nan 0.000 0.500 39 I N -1.796 118.792 120.570 0.030 0.000 3.956 39 I HA 0.294 4.156 4.170 -0.513 0.000 0.333 39 I C 1.972 178.168 176.117 0.131 0.000 1.302 39 I CA 0.284 61.601 61.300 0.029 0.000 1.122 39 I CB -0.539 37.447 38.000 -0.023 0.000 1.013 39 I HN -0.056 nan 8.210 nan 0.000 0.405 40 K N 3.369 123.843 120.400 0.123 0.000 2.127 40 K HA -0.257 3.755 4.320 -0.513 0.000 0.212 40 K C 0.917 177.563 176.600 0.077 0.000 1.050 40 K CA 2.641 58.985 56.287 0.095 0.000 0.929 40 K CB -0.414 32.100 32.500 0.024 0.000 0.715 40 K HN 0.750 nan 8.250 nan 0.000 0.457 41 D N -2.092 118.345 120.400 0.061 0.000 2.501 41 D HA 0.111 4.443 4.640 -0.513 0.000 0.224 41 D C 0.473 176.793 176.300 0.034 0.000 1.202 41 D CA -0.102 53.921 54.000 0.039 0.000 0.829 41 D CB 0.493 41.294 40.800 0.003 0.000 1.023 41 D HN 0.271 nan 8.370 nan 0.000 0.499 42 K N -0.089 120.336 120.400 0.041 0.000 2.485 42 K HA 0.374 4.386 4.320 -0.513 0.000 0.200 42 K C 0.853 177.401 176.600 -0.086 0.000 1.352 42 K CA -0.008 56.260 56.287 -0.032 0.000 0.953 42 K CB 0.615 33.080 32.500 -0.057 0.000 1.387 42 K HN 0.068 nan 8.250 nan 0.000 0.512 43 A N 2.255 124.993 122.820 -0.135 0.000 2.483 43 A HA 0.168 4.180 4.320 -0.513 0.000 0.238 43 A C 0.779 178.252 177.584 -0.185 0.000 1.070 43 A CA -0.374 51.465 52.037 -0.330 0.000 0.770 43 A CB -0.391 18.235 19.000 -0.622 0.000 1.008 43 A HN 0.555 nan 8.150 nan 0.000 0.497 44 C N 1.536 120.736 119.300 -0.167 0.000 2.700 44 C HA 0.269 4.421 4.460 -0.513 0.000 0.397 44 C C 1.189 176.181 174.990 0.003 0.000 1.301 44 C CA -0.242 58.744 59.018 -0.055 0.000 2.219 44 C CB -0.315 27.394 27.740 -0.051 0.000 2.699 44 C HN 0.852 nan 8.230 nan 0.000 0.669 45 D N 1.065 121.495 120.400 0.050 0.000 2.149 45 D HA -0.144 4.188 4.640 -0.513 0.000 0.194 45 D C 1.914 178.218 176.300 0.007 0.000 1.001 45 D CA 2.161 56.203 54.000 0.070 0.000 0.849 45 D CB -0.298 40.513 40.800 0.018 0.000 0.939 45 D HN 0.818 nan 8.370 nan 0.000 0.449 46 E N -0.519 119.650 120.200 -0.052 0.000 2.110 46 E HA -0.172 3.870 4.350 -0.513 0.000 0.193 46 E C 1.924 178.435 176.600 -0.149 0.000 0.988 46 E CA 0.578 56.916 56.400 -0.105 0.000 0.804 46 E CB -0.393 29.225 29.700 -0.137 0.000 0.745 46 E HN 0.444 nan 8.360 nan 0.000 0.458 47 Y N 0.657 120.779 120.300 -0.297 0.000 2.200 47 Y HA -0.244 3.985 4.550 -0.535 0.000 0.290 47 Y C 2.185 177.865 175.900 -0.367 0.000 1.137 47 Y CA 1.785 59.639 58.100 -0.410 0.000 1.163 47 Y CB -0.042 38.116 38.460 -0.504 0.000 0.988 47 Y HN 0.159 nan 8.280 nan 0.000 0.518 48 H N -0.487 118.489 119.070 -0.157 0.000 2.389 48 H HA -0.122 4.129 4.556 -0.507 0.000 0.299 48 H C 2.042 177.231 175.328 -0.232 0.000 1.081 48 H CA 1.735 57.667 56.048 -0.193 0.000 1.345 48 H CB -0.223 29.497 29.762 -0.071 0.000 1.393 48 H HN 0.406 nan 8.280 nan 0.000 0.520 49 E N 0.378 120.531 120.200 -0.078 0.000 2.150 49 E HA -0.070 3.972 4.350 -0.513 0.000 0.193 49 E C 2.458 178.944 176.600 -0.190 0.000 0.985 49 E CA 0.978 57.312 56.400 -0.109 0.000 0.814 49 E CB -0.408 29.239 29.700 -0.088 0.000 0.752 49 E HN 0.476 nan 8.360 nan 0.000 0.466 50 G N 0.338 108.954 108.800 -0.307 0.000 2.408 50 G HA2 -0.210 3.442 3.960 -0.513 0.000 0.217 50 G HA3 -0.210 3.442 3.960 -0.513 0.000 0.217 50 G C 1.528 176.192 174.900 -0.394 0.000 1.150 50 G CA 0.698 45.570 45.100 -0.380 0.000 0.776 50 G HN 0.278 nan 8.290 nan 0.000 0.542 51 L N 0.526 121.459 121.223 -0.482 0.000 2.093 51 L HA -0.007 4.025 4.340 -0.513 0.000 0.208 51 L C 3.387 180.164 176.870 -0.156 0.000 1.085 51 L CA 0.890 55.513 54.840 -0.361 0.000 0.755 51 L CB -0.323 41.502 42.059 -0.390 0.000 0.904 51 L HN 0.309 nan 8.230 nan 0.000 0.435 52 A N 0.069 122.814 122.820 -0.125 0.000 1.933 52 A HA -0.213 3.799 4.320 -0.513 0.000 0.218 52 A C 2.307 179.854 177.584 -0.062 0.000 1.175 52 A CA 1.583 53.581 52.037 -0.065 0.000 0.628 52 A CB -0.285 18.683 19.000 -0.054 0.000 0.814 52 A HN 0.320 nan 8.150 nan 0.000 0.444 53 K N -0.472 119.874 120.400 -0.091 0.000 2.057 53 K HA 0.049 4.060 4.320 -0.513 0.000 0.206 53 K C 1.778 178.342 176.600 -0.061 0.000 1.050 53 K CA 1.189 57.431 56.287 -0.074 0.000 0.935 53 K CB -0.306 32.138 32.500 -0.094 0.000 0.715 53 K HN 0.451 nan 8.250 nan 0.000 0.439 54 L N 0.759 121.931 121.223 -0.085 0.000 2.217 54 L HA -0.072 3.960 4.340 -0.513 0.000 0.211 54 L C 0.561 177.429 176.870 -0.004 0.000 1.107 54 L CA 0.116 54.926 54.840 -0.050 0.000 0.783 54 L CB -0.575 41.437 42.059 -0.078 0.000 0.919 54 L HN 0.329 nan 8.230 nan 0.000 0.442 55 N N 1.285 119.986 118.700 0.003 0.000 2.689 55 N HA -0.218 4.214 4.740 -0.513 0.000 0.263 55 N C -0.335 175.212 175.510 0.061 0.000 0.987 55 N CA 0.412 53.482 53.050 0.034 0.000 0.782 55 N CB -1.211 37.285 38.487 0.015 0.000 0.903 55 N HN 0.217 nan 8.380 nan 0.000 0.547 56 L N 0.517 121.817 121.223 0.130 0.000 2.483 56 L HA 0.238 4.270 4.340 -0.513 0.000 0.276 56 L C -1.210 175.699 176.870 0.066 0.000 1.213 56 L CA -1.371 53.577 54.840 0.179 0.000 0.843 56 L CB -0.021 42.303 42.059 0.441 0.000 1.107 56 L HN 0.215 nan 8.230 nan 0.000 0.487 57 P HA 0.037 nan 4.420 nan 0.000 0.271 57 P C 0.352 177.531 177.300 -0.203 0.000 1.216 57 P CA -0.258 62.782 63.100 -0.100 0.000 0.776 57 P CB 0.667 32.288 31.700 -0.132 0.000 0.881 58 T N -2.613 111.738 114.554 -0.338 0.000 3.086 58 T HA 0.054 4.096 4.350 -0.513 0.000 0.250 58 T C 0.358 174.977 174.700 -0.136 0.000 1.074 58 T CA 0.354 62.079 62.100 -0.626 0.000 0.988 58 T CB -0.453 68.121 68.868 -0.490 0.000 0.988 58 T HN 0.409 nan 8.240 nan 0.000 0.530 59 D N 0.404 120.795 120.400 -0.016 0.000 2.562 59 D HA 0.157 4.489 4.640 -0.513 0.000 0.246 59 D C 0.355 176.664 176.300 0.016 0.000 1.347 59 D CA -0.614 53.410 54.000 0.040 0.000 0.800 59 D CB 0.070 40.868 40.800 -0.004 0.000 1.111 59 D HN 0.669 nan 8.370 nan 0.000 0.508 60 R N -0.584 119.859 120.500 -0.095 0.000 2.692 60 R HA 0.546 4.578 4.340 -0.513 0.000 0.269 60 R C -1.348 174.461 176.300 -0.819 0.000 1.030 60 R CA -0.949 54.982 56.100 -0.281 0.000 0.882 60 R CB 0.643 30.846 30.300 -0.162 0.000 1.250 60 R HN -0.132 nan 8.270 nan 0.000 0.465 61 I N 2.960 122.951 120.570 -0.966 0.000 2.471 61 I HA 0.222 4.084 4.170 -0.513 0.000 0.286 61 I C -1.718 173.855 176.117 -0.907 0.000 1.079 61 I CA -1.993 58.407 61.300 -1.501 0.000 1.398 61 I CB 0.724 37.679 38.000 -1.741 0.000 1.403 61 I HN 0.433 nan 8.210 nan 0.000 0.530 62 P HA 0.032 nan 4.420 nan 0.000 0.271 62 P C -0.945 176.253 177.300 -0.170 0.000 1.218 62 P CA -0.366 62.525 63.100 -0.347 0.000 0.780 62 P CB 0.517 32.078 31.700 -0.232 0.000 0.901 63 Q N 1.526 121.290 119.800 -0.060 0.000 2.373 63 Q HA 0.134 4.166 4.340 -0.513 0.000 0.255 63 Q C 1.658 177.672 176.000 0.024 0.000 0.980 63 Q CA -0.247 55.554 55.803 -0.003 0.000 0.882 63 Q CB 0.703 29.441 28.738 -0.001 0.000 1.249 63 Q HN 0.460 nan 8.270 nan 0.000 0.438 64 L N 0.995 122.250 121.223 0.054 0.000 2.012 64 L HA -0.248 3.784 4.340 -0.513 0.000 0.210 64 L C 1.665 178.583 176.870 0.080 0.000 1.073 64 L CA 1.248 56.135 54.840 0.079 0.000 0.748 64 L CB -0.369 41.743 42.059 0.089 0.000 0.891 64 L HN 0.658 nan 8.230 nan 0.000 0.431 65 D N 0.274 120.718 120.400 0.073 0.000 2.170 65 D HA -0.235 4.097 4.640 -0.513 0.000 0.193 65 D C 2.009 178.349 176.300 0.067 0.000 1.004 65 D CA 1.639 55.685 54.000 0.076 0.000 0.860 65 D CB -0.006 40.843 40.800 0.082 0.000 0.931 65 D HN 0.487 nan 8.370 nan 0.000 0.448 66 E N -0.049 120.184 120.200 0.054 0.000 2.077 66 E HA -0.125 3.917 4.350 -0.513 0.000 0.193 66 E C 2.350 178.976 176.600 0.043 0.000 0.989 66 E CA 0.692 57.116 56.400 0.041 0.000 0.800 66 E CB 0.133 29.846 29.700 0.021 0.000 0.746 66 E HN 0.143 nan 8.360 nan 0.000 0.452 67 V N 0.801 120.747 119.914 0.052 0.000 2.283 67 V HA -0.221 3.591 4.120 -0.513 0.000 0.243 67 V C 2.240 178.383 176.094 0.081 0.000 1.039 67 V CA 1.823 64.160 62.300 0.062 0.000 1.016 67 V CB -0.579 31.291 31.823 0.078 0.000 0.650 67 V HN 0.180 nan 8.190 nan 0.000 0.449 68 S N -0.248 115.516 115.700 0.107 0.000 2.387 68 S HA -0.300 3.862 4.470 -0.513 0.000 0.230 68 S C 1.990 176.651 174.600 0.102 0.000 1.035 68 S CA 2.048 60.325 58.200 0.129 0.000 1.014 68 S CB -0.406 62.874 63.200 0.133 0.000 0.836 68 S HN 0.628 nan 8.310 nan 0.000 0.466 69 K N 1.267 121.714 120.400 0.078 0.000 2.044 69 K HA -0.154 3.858 4.320 -0.513 0.000 0.210 69 K C 2.030 178.664 176.600 0.056 0.000 1.049 69 K CA 1.972 58.297 56.287 0.063 0.000 0.927 69 K CB -0.294 32.236 32.500 0.050 0.000 0.713 69 K HN 0.410 nan 8.250 nan 0.000 0.443 70 V N -0.786 119.157 119.914 0.048 0.000 2.591 70 V HA -0.103 3.709 4.120 -0.513 0.000 0.249 70 V C 2.249 178.368 176.094 0.041 0.000 1.053 70 V CA 0.999 63.318 62.300 0.031 0.000 1.068 70 V CB -0.643 31.185 31.823 0.009 0.000 0.689 70 V HN 0.200 nan 8.190 nan 0.000 0.462 71 L N -0.584 120.680 121.223 0.068 0.000 2.046 71 L HA -0.082 3.950 4.340 -0.513 0.000 0.208 71 L C 2.931 179.893 176.870 0.152 0.000 1.077 71 L CA 1.574 56.482 54.840 0.113 0.000 0.747 71 L CB -0.695 41.472 42.059 0.179 0.000 0.896 71 L HN 0.243 nan 8.230 nan 0.000 0.432 72 K N 0.001 120.480 120.400 0.130 0.000 2.026 72 K HA -0.101 3.911 4.320 -0.513 0.000 0.208 72 K C 2.134 178.787 176.600 0.088 0.000 1.048 72 K CA 1.005 57.361 56.287 0.114 0.000 0.929 72 K CB -0.560 31.993 32.500 0.088 0.000 0.713 72 K HN 0.124 nan 8.250 nan 0.000 0.439 73 V N 1.958 121.912 119.914 0.067 0.000 2.255 73 V HA -0.278 3.534 4.120 -0.513 0.000 0.247 73 V C 2.555 178.678 176.094 0.049 0.000 1.051 73 V CA 2.403 64.732 62.300 0.048 0.000 1.018 73 V CB -0.597 31.246 31.823 0.033 0.000 0.641 73 V HN 0.441 nan 8.190 nan 0.000 0.445 74 S N 0.114 115.843 115.700 0.050 0.000 2.362 74 S HA -0.124 4.038 4.470 -0.513 0.000 0.221 74 S C 1.736 176.378 174.600 0.070 0.000 1.032 74 S CA 1.518 59.741 58.200 0.039 0.000 0.973 74 S CB -0.356 62.848 63.200 0.007 0.000 0.849 74 S HN 0.713 nan 8.310 nan 0.000 0.465 75 T N -4.243 110.388 114.554 0.127 0.000 3.016 75 T HA 0.575 4.617 4.350 -0.513 0.000 0.271 75 T C 1.344 176.223 174.700 0.298 0.000 0.968 75 T CA 0.551 62.776 62.100 0.209 0.000 0.891 75 T CB 0.431 69.426 68.868 0.211 0.000 1.149 75 T HN 1.276 nan 8.240 nan 0.000 0.524 76 G N 0.596 109.533 108.800 0.227 0.000 2.157 76 G HA2 -0.197 3.455 3.960 -0.513 0.000 0.239 76 G HA3 -0.197 3.455 3.960 -0.513 0.000 0.239 76 G C -0.142 174.838 174.900 0.132 0.000 0.982 76 G CA -0.280 44.909 45.100 0.148 0.000 0.650 76 G HN 0.499 nan 8.290 nan 0.000 0.527 77 W N 1.174 122.507 121.300 0.055 0.000 2.166 77 W HA 0.644 5.048 4.660 -0.426 0.000 0.364 77 W C 0.814 177.388 176.519 0.092 0.000 1.344 77 W CA 0.198 57.589 57.345 0.077 0.000 1.471 77 W CB 0.641 30.150 29.460 0.081 0.000 1.220 77 W HN 0.437 nan 8.180 nan 0.000 0.666 78 E N -0.190 120.235 120.200 0.375 0.000 2.412 78 E HA 0.478 4.520 4.350 -0.513 0.000 0.279 78 E C -1.635 175.200 176.600 0.392 0.000 0.984 78 E CA -0.968 55.612 56.400 0.299 0.000 0.788 78 E CB 0.982 30.805 29.700 0.204 0.000 1.277 78 E HN 0.195 nan 8.360 nan 0.000 0.455 79 C N 1.520 121.019 119.300 0.331 0.000 2.536 79 C HA 0.400 4.552 4.460 -0.513 0.000 0.396 79 C C -0.767 174.419 174.990 0.327 0.000 1.279 79 C CA -0.103 59.133 59.018 0.363 0.000 2.148 79 C CB -0.786 27.120 27.740 0.275 0.000 2.584 79 C HN 0.636 nan 8.230 nan 0.000 0.579 80 Y N 4.835 125.232 120.300 0.162 0.000 2.327 80 Y HA 0.397 4.638 4.550 -0.514 0.000 0.325 80 Y C -2.264 173.679 175.900 0.073 0.000 0.999 80 Y CA -2.280 55.876 58.100 0.094 0.000 1.195 80 Y CB 1.487 39.987 38.460 0.066 0.000 1.132 80 Y HN 0.540 nan 8.280 nan 0.000 0.455 81 P HA 0.215 nan 4.420 nan 0.000 0.271 81 P C -1.029 176.230 177.300 -0.068 0.000 1.216 81 P CA 0.274 63.324 63.100 -0.084 0.000 0.771 81 P CB 1.761 33.391 31.700 -0.117 0.000 0.864 82 V N 0.050 119.994 119.914 0.049 0.000 3.181 82 V HA 0.653 4.465 4.120 -0.513 0.000 0.308 82 V C -2.869 173.284 176.094 0.097 0.000 1.214 82 V CA -3.086 59.267 62.300 0.090 0.000 1.053 82 V CB 1.185 33.095 31.823 0.144 0.000 1.069 82 V HN 0.223 nan 8.190 nan 0.000 0.441 83 P HA 0.315 nan 4.420 nan 0.000 0.272 83 P C 0.772 178.157 177.300 0.142 0.000 1.254 83 P CA 0.595 63.756 63.100 0.102 0.000 0.795 83 P CB 0.504 32.248 31.700 0.073 0.000 1.022 84 A N 0.714 123.622 122.820 0.147 0.000 1.930 84 A HA -0.047 3.965 4.320 -0.513 0.000 0.217 84 A C 0.977 178.644 177.584 0.139 0.000 1.175 84 A CA 1.309 53.466 52.037 0.199 0.000 0.627 84 A CB -0.732 18.280 19.000 0.021 0.000 0.815 84 A HN 0.472 nan 8.150 nan 0.000 0.443 85 L N 1.575 122.841 121.223 0.072 0.000 2.295 85 L HA 0.482 4.514 4.340 -0.513 0.000 0.281 85 L C -0.801 176.092 176.870 0.038 0.000 1.018 85 L CA -0.449 54.415 54.840 0.040 0.000 0.841 85 L CB 1.050 43.124 42.059 0.026 0.000 1.218 85 L HN 0.520 nan 8.230 nan 0.000 0.424 86 I N 0.431 121.013 120.570 0.020 0.000 2.910 86 I HA 0.805 4.667 4.170 -0.513 0.000 0.310 86 I C 0.458 176.591 176.117 0.026 0.000 1.043 86 I CA -0.777 60.548 61.300 0.041 0.000 1.053 86 I CB 1.933 39.977 38.000 0.074 0.000 1.242 86 I HN 0.444 nan 8.210 nan 0.000 0.452 87 G N 1.514 110.365 108.800 0.085 0.000 2.504 87 G HA2 0.367 4.019 3.960 -0.513 0.000 0.288 87 G HA3 0.367 4.019 3.960 -0.513 0.000 0.288 87 G C -0.065 174.965 174.900 0.216 0.000 1.182 87 G CA -0.635 44.557 45.100 0.154 0.000 0.894 87 G HN 0.730 nan 8.290 nan 0.000 0.521 88 F N 0.706 120.694 119.950 0.063 0.000 2.216 88 F HA -0.033 4.186 4.527 -0.512 0.000 0.300 88 F C 2.808 178.760 175.800 0.254 0.000 1.085 88 F CA 1.105 59.165 58.000 0.101 0.000 1.326 88 F CB 0.044 39.154 39.000 0.185 0.000 1.027 88 F HN 0.557 nan 8.300 nan 0.000 0.497 89 G N -0.297 108.747 108.800 0.406 0.000 2.491 89 G HA2 -0.320 3.332 3.960 -0.513 0.000 0.218 89 G HA3 -0.320 3.332 3.960 -0.513 0.000 0.218 89 G C 1.478 176.517 174.900 0.231 0.000 1.180 89 G CA 1.119 46.395 45.100 0.294 0.000 0.774 89 G HN 0.386 nan 8.290 nan 0.000 0.562 90 E N -0.735 119.574 120.200 0.182 0.000 2.047 90 E HA -0.105 3.936 4.350 -0.513 0.000 0.191 90 E C 2.109 178.776 176.600 0.111 0.000 0.987 90 E CA 0.578 57.051 56.400 0.122 0.000 0.799 90 E CB -0.242 29.526 29.700 0.113 0.000 0.752 90 E HN 0.347 nan 8.360 nan 0.000 0.449 91 F N 0.528 120.453 119.950 -0.041 0.000 2.043 91 F HA -0.239 3.978 4.527 -0.517 0.000 0.297 91 F C 1.809 177.547 175.800 -0.104 0.000 1.121 91 F CA 1.798 59.705 58.000 -0.156 0.000 1.199 91 F CB -0.637 38.149 39.000 -0.357 0.000 0.968 91 F HN 0.039 nan 8.300 nan 0.000 0.478 92 F N 0.103 120.073 119.950 0.035 0.000 2.161 92 F HA -0.193 4.022 4.527 -0.521 0.000 0.300 92 F C 2.729 178.455 175.800 -0.123 0.000 1.089 92 F CA 1.620 59.568 58.000 -0.087 0.000 1.282 92 F CB -0.623 38.376 39.000 -0.001 0.000 1.010 92 F HN -0.106 nan 8.300 nan 0.000 0.485 93 R N 0.794 121.356 120.500 0.103 0.000 2.073 93 R HA -0.163 3.869 4.340 -0.513 0.000 0.234 93 R C 2.124 178.361 176.300 -0.104 0.000 1.134 93 R CA 1.451 57.552 56.100 0.001 0.000 0.952 93 R CB -0.444 29.857 30.300 0.002 0.000 0.850 93 R HN 0.310 nan 8.270 nan 0.000 0.433 94 L N 0.506 121.632 121.223 -0.162 0.000 2.056 94 L HA -0.164 3.868 4.340 -0.513 0.000 0.207 94 L C 2.437 179.167 176.870 -0.234 0.000 1.078 94 L CA 0.997 55.684 54.840 -0.255 0.000 0.749 94 L CB -0.380 41.518 42.059 -0.269 0.000 0.901 94 L HN 0.264 nan 8.230 nan 0.000 0.433 95 L N -0.274 120.833 121.223 -0.194 0.000 2.042 95 L HA -0.232 3.800 4.340 -0.513 0.000 0.210 95 L C 2.867 179.694 176.870 -0.072 0.000 1.076 95 L CA 1.719 56.540 54.840 -0.031 0.000 0.749 95 L CB -0.788 41.270 42.059 -0.002 0.000 0.893 95 L HN 0.426 nan 8.230 nan 0.000 0.432 96 S N -0.788 114.871 115.700 -0.070 0.000 2.442 96 S HA -0.186 3.976 4.470 -0.513 0.000 0.236 96 S C 1.453 175.957 174.600 -0.160 0.000 1.007 96 S CA 1.048 59.206 58.200 -0.068 0.000 0.965 96 S CB -0.301 62.873 63.200 -0.043 0.000 0.773 96 S HN 0.521 nan 8.310 nan 0.000 0.504 97 E N 0.869 120.922 120.200 -0.245 0.000 2.465 97 E HA 0.200 4.242 4.350 -0.513 0.000 0.195 97 E C -0.524 175.781 176.600 -0.493 0.000 1.028 97 E CA -0.299 55.924 56.400 -0.295 0.000 0.899 97 E CB 0.004 29.552 29.700 -0.253 0.000 1.032 97 E HN 0.493 nan 8.360 nan 0.000 0.468 98 K N 0.994 120.898 120.400 -0.827 0.000 3.096 98 K HA -0.207 3.805 4.320 -0.513 0.000 0.266 98 K C -0.760 175.151 176.600 -1.149 0.000 1.043 98 K CA 0.693 55.886 56.287 -1.824 0.000 0.758 98 K CB -1.221 30.416 32.500 -1.439 0.000 1.260 98 K HN 0.040 nan 8.250 nan 0.000 0.481 99 K N 0.879 120.913 120.400 -0.611 0.000 2.483 99 K HA 0.310 4.322 4.320 -0.513 0.000 0.256 99 K C -0.919 175.792 176.600 0.184 0.000 0.961 99 K CA -0.711 55.493 56.287 -0.139 0.000 0.873 99 K CB 0.824 33.119 32.500 -0.342 0.000 1.107 99 K HN 0.067 nan 8.250 nan 0.000 0.432 100 F N 5.580 125.749 119.950 0.366 0.000 2.391 100 F HA 0.338 4.568 4.527 -0.495 0.000 0.359 100 F C -2.241 173.744 175.800 0.310 0.000 1.122 100 F CA -2.548 55.704 58.000 0.420 0.000 1.120 100 F CB 0.885 40.168 39.000 0.472 0.000 1.142 100 F HN 0.341 nan 8.300 nan 0.000 0.483 101 P HA 0.171 nan 4.420 nan 0.000 0.276 101 P C -1.231 175.920 177.300 -0.248 0.000 1.243 101 P CA 0.016 63.019 63.100 -0.162 0.000 0.768 101 P CB 1.145 32.791 31.700 -0.090 0.000 0.856 102 V N 3.260 123.183 119.914 0.015 0.000 2.525 102 V HA 0.563 4.375 4.120 -0.513 0.000 0.299 102 V C 0.202 176.348 176.094 0.087 0.000 1.034 102 V CA -1.042 61.299 62.300 0.069 0.000 0.863 102 V CB 1.664 33.591 31.823 0.173 0.000 0.999 102 V HN 0.592 nan 8.190 nan 0.000 0.423 103 A N 3.035 125.902 122.820 0.077 0.000 2.409 103 A HA 0.571 4.583 4.320 -0.513 0.000 0.262 103 A C 0.773 178.433 177.584 0.126 0.000 1.113 103 A CA 0.048 52.177 52.037 0.152 0.000 0.790 103 A CB 0.251 19.416 19.000 0.275 0.000 1.046 103 A HN 1.055 nan 8.150 nan 0.000 0.496 104 T N 1.057 115.753 114.554 0.236 0.000 3.598 104 T HA 0.551 4.593 4.350 -0.513 0.000 0.343 104 T C -0.446 174.563 174.700 0.514 0.000 1.697 104 T CA -0.423 61.870 62.100 0.322 0.000 1.247 104 T CB -1.481 67.518 68.868 0.217 0.000 1.210 104 T HN 0.935 nan 8.240 nan 0.000 0.820 105 F N 0.031 120.211 119.950 0.382 0.000 2.662 105 F HA 0.840 5.060 4.527 -0.510 0.000 0.312 105 F C -1.630 174.305 175.800 0.225 0.000 1.113 105 F CA -2.083 56.139 58.000 0.371 0.000 0.951 105 F CB 1.280 40.403 39.000 0.206 0.000 1.344 105 F HN 0.261 nan 8.300 nan 0.000 0.462 106 I N 2.405 123.176 120.570 0.336 0.000 2.646 106 I HA 0.498 4.360 4.170 -0.513 0.000 0.299 106 I C -0.281 175.943 176.117 0.179 0.000 1.036 106 I CA -1.185 60.171 61.300 0.093 0.000 1.074 106 I CB 1.901 39.929 38.000 0.047 0.000 1.258 106 I HN 0.907 nan 8.210 nan 0.000 0.430 107 R N 4.027 124.539 120.500 0.019 0.000 2.784 107 R HA 0.281 4.313 4.340 -0.513 0.000 0.266 107 R C -0.213 176.220 176.300 0.223 0.000 1.044 107 R CA -0.374 55.748 56.100 0.037 0.000 1.151 107 R CB 0.108 30.406 30.300 -0.003 0.000 1.037 107 R HN 0.655 nan 8.270 nan 0.000 0.478 108 S N 0.909 116.821 115.700 0.353 0.000 2.600 108 S HA 0.142 4.304 4.470 -0.513 0.000 0.265 108 S C 1.122 175.805 174.600 0.138 0.000 1.325 108 S CA -0.926 57.417 58.200 0.239 0.000 1.002 108 S CB 1.295 64.624 63.200 0.215 0.000 0.921 108 S HN 0.638 nan 8.310 nan 0.000 0.554 109 R N 1.010 121.569 120.500 0.097 0.000 2.103 109 R HA -0.131 3.901 4.340 -0.513 0.000 0.242 109 R C 2.145 178.480 176.300 0.059 0.000 1.142 109 R CA 1.865 58.001 56.100 0.059 0.000 0.960 109 R CB -0.900 29.429 30.300 0.047 0.000 0.858 109 R HN 0.892 nan 8.270 nan 0.000 0.439 110 E N 0.887 121.130 120.200 0.072 0.000 2.204 110 E HA -0.144 3.898 4.350 -0.513 0.000 0.194 110 E C 0.405 177.056 176.600 0.085 0.000 0.989 110 E CA 0.796 57.236 56.400 0.067 0.000 0.824 110 E CB 0.206 29.942 29.700 0.060 0.000 0.756 110 E HN 0.405 nan 8.360 nan 0.000 0.477 111 E N 0.039 120.307 120.200 0.113 0.000 2.370 111 E HA 0.005 4.047 4.350 -0.513 0.000 0.194 111 E C 1.136 177.786 176.600 0.083 0.000 1.057 111 E CA -0.398 56.079 56.400 0.128 0.000 1.011 111 E CB 0.211 30.028 29.700 0.194 0.000 1.132 111 E HN 0.183 nan 8.360 nan 0.000 0.450 112 M N 1.011 120.642 119.600 0.052 0.000 2.080 112 M HA -0.180 3.992 4.480 -0.513 0.000 0.260 112 M C 1.118 177.416 176.300 -0.003 0.000 1.068 112 M CA 1.803 57.102 55.300 -0.003 0.000 1.109 112 M CB 0.201 32.788 32.600 -0.022 0.000 1.342 112 M HN -0.068 nan 8.290 nan 0.000 0.405 113 D N -1.603 118.824 120.400 0.044 0.000 2.317 113 D HA 0.012 4.344 4.640 -0.513 0.000 0.211 113 D C -0.526 175.879 176.300 0.175 0.000 0.966 113 D CA 0.873 54.918 54.000 0.074 0.000 0.876 113 D CB 0.179 41.023 40.800 0.072 0.000 0.927 113 D HN 0.443 nan 8.370 nan 0.000 0.519 114 Y N -0.268 120.053 120.300 0.035 0.000 2.522 114 Y HA 0.342 4.583 4.550 -0.515 0.000 0.326 114 Y C -2.123 173.824 175.900 0.079 0.000 1.198 114 Y CA -1.275 56.859 58.100 0.057 0.000 1.112 114 Y CB 0.591 39.085 38.460 0.056 0.000 1.342 114 Y HN -0.150 nan 8.280 nan 0.000 0.460 115 L N 3.447 124.104 121.223 -0.943 0.000 2.556 115 L HA 0.570 4.602 4.340 -0.513 0.000 0.257 115 L C -0.065 176.348 176.870 -0.761 0.000 0.955 115 L CA -0.864 53.614 54.840 -0.603 0.000 0.850 115 L CB 2.284 44.272 42.059 -0.118 0.000 1.398 115 L HN 0.802 nan 8.230 nan 0.000 0.412 116 Q N 0.444 120.079 119.800 -0.275 0.000 2.050 116 Q HA -0.064 3.968 4.340 -0.513 0.000 0.202 116 Q C -0.271 175.677 176.000 -0.087 0.000 0.980 116 Q CA 1.714 57.468 55.803 -0.082 0.000 0.840 116 Q CB 0.140 28.930 28.738 0.087 0.000 0.898 116 Q HN 0.765 nan 8.270 nan 0.000 0.424 117 E N 2.287 122.484 120.200 -0.006 0.000 2.417 117 E HA 0.026 4.068 4.350 -0.513 0.000 0.261 117 E C -2.347 174.203 176.600 -0.083 0.000 1.000 117 E CA -1.343 55.092 56.400 0.058 0.000 0.919 117 E CB 0.308 30.181 29.700 0.288 0.000 0.955 117 E HN 0.177 nan 8.360 nan 0.000 0.455 118 P HA -0.036 nan 4.420 nan 0.000 0.264 118 P C -0.761 176.402 177.300 -0.228 0.000 1.236 118 P CA -0.150 62.763 63.100 -0.312 0.000 0.811 118 P CB 0.444 32.043 31.700 -0.168 0.000 0.840 119 D N 2.857 123.063 120.400 -0.323 0.000 2.478 119 D HA 0.050 4.382 4.640 -0.513 0.000 0.269 119 D C 1.319 177.429 176.300 -0.317 0.000 1.232 119 D CA -0.788 52.743 54.000 -0.781 0.000 1.059 119 D CB 0.477 40.879 40.800 -0.662 0.000 1.104 119 D HN 0.180 nan 8.370 nan 0.000 0.566 120 I N -0.991 119.400 120.570 -0.298 0.000 2.361 120 I HA -0.164 3.698 4.170 -0.513 0.000 0.251 120 I C 1.963 178.261 176.117 0.301 0.000 1.133 120 I CA 0.877 62.189 61.300 0.021 0.000 1.413 120 I CB -0.141 37.846 38.000 -0.023 0.000 1.073 120 I HN 0.371 nan 8.210 nan 0.000 0.424 121 F N 0.576 120.618 119.950 0.153 0.000 2.128 121 F HA -0.250 3.974 4.527 -0.504 0.000 0.295 121 F C 2.484 178.323 175.800 0.066 0.000 1.100 121 F CA 2.154 60.176 58.000 0.037 0.000 1.260 121 F CB -0.601 38.228 39.000 -0.286 0.000 1.009 121 F HN 0.168 nan 8.300 nan 0.000 0.476 122 H N 0.207 119.327 119.070 0.083 0.000 2.289 122 H HA -0.178 4.073 4.556 -0.509 0.000 0.296 122 H C 2.161 177.577 175.328 0.147 0.000 1.091 122 H CA 2.505 58.589 56.048 0.060 0.000 1.274 122 H CB -0.154 29.651 29.762 0.072 0.000 1.364 122 H HN 0.251 nan 8.280 nan 0.000 0.490 123 E N 0.219 120.571 120.200 0.254 0.000 2.028 123 E HA -0.123 3.919 4.350 -0.513 0.000 0.191 123 E C 2.606 179.357 176.600 0.252 0.000 0.988 123 E CA 1.456 58.057 56.400 0.335 0.000 0.799 123 E CB -0.097 29.798 29.700 0.326 0.000 0.755 123 E HN 0.620 nan 8.360 nan 0.000 0.447 124 I N -0.291 120.393 120.570 0.190 0.000 2.400 124 I HA -0.140 3.722 4.170 -0.513 0.000 0.248 124 I C 2.399 178.520 176.117 0.007 0.000 1.109 124 I CA 0.566 61.963 61.300 0.161 0.000 1.425 124 I CB -0.260 37.926 38.000 0.310 0.000 1.094 124 I HN -0.050 nan 8.210 nan 0.000 0.425 125 F N 1.913 121.661 119.950 -0.337 0.000 2.128 125 F HA -0.015 4.211 4.527 -0.502 0.000 0.295 125 F C 2.338 177.859 175.800 -0.465 0.000 1.100 125 F CA 1.753 59.390 58.000 -0.606 0.000 1.260 125 F CB -0.467 37.611 39.000 -1.536 0.000 1.009 125 F HN -0.064 nan 8.300 nan 0.000 0.476 126 G N -1.386 107.203 108.800 -0.353 0.000 2.395 126 G HA2 -0.153 3.499 3.960 -0.513 0.000 0.214 126 G HA3 -0.153 3.499 3.960 -0.513 0.000 0.214 126 G C 1.471 176.026 174.900 -0.575 0.000 1.177 126 G CA 0.851 45.660 45.100 -0.486 0.000 0.794 126 G HN 0.461 nan 8.290 nan 0.000 0.532 127 H N -1.031 117.861 119.070 -0.296 0.000 2.516 127 H HA 0.080 4.320 4.556 -0.527 0.000 0.284 127 H C 2.525 177.581 175.328 -0.453 0.000 0.999 127 H CA 0.565 56.438 56.048 -0.292 0.000 1.303 127 H CB 0.139 29.853 29.762 -0.081 0.000 1.452 127 H HN 0.308 nan 8.280 nan 0.000 0.530 128 C N 1.253 120.367 119.300 -0.310 0.000 2.450 128 C HA -0.011 4.141 4.460 -0.513 0.000 0.279 128 C C -0.120 174.632 174.990 -0.397 0.000 1.335 128 C CA 0.248 59.047 59.018 -0.366 0.000 1.749 128 C CB -1.000 26.628 27.740 -0.187 0.000 1.963 128 C HN 0.403 nan 8.230 nan 0.000 0.501 129 P HA -0.107 nan 4.420 nan 0.000 0.216 129 P C 1.431 178.416 177.300 -0.525 0.000 1.153 129 P CA 1.409 64.171 63.100 -0.563 0.000 0.858 129 P CB -0.188 30.914 31.700 -0.997 0.000 0.789 130 L N -1.671 119.173 121.223 -0.631 0.000 2.478 130 L HA -0.025 4.007 4.340 -0.513 0.000 0.223 130 L C 1.978 178.521 176.870 -0.545 0.000 1.140 130 L CA 0.470 54.845 54.840 -0.774 0.000 0.842 130 L CB -0.614 40.571 42.059 -1.456 0.000 0.953 130 L HN -0.030 nan 8.230 nan 0.000 0.452 131 L N -0.254 120.701 121.223 -0.448 0.000 2.622 131 L HA -0.091 3.941 4.340 -0.513 0.000 0.233 131 L C 2.281 178.984 176.870 -0.278 0.000 1.156 131 L CA 0.999 55.606 54.840 -0.389 0.000 0.866 131 L CB -0.687 41.042 42.059 -0.550 0.000 0.980 131 L HN 0.409 nan 8.230 nan 0.000 0.448 132 T N -4.840 109.575 114.554 -0.230 0.000 3.081 132 T HA -0.034 4.008 4.350 -0.513 0.000 0.250 132 T C 0.729 175.362 174.700 -0.111 0.000 1.100 132 T CA -0.211 61.804 62.100 -0.142 0.000 1.038 132 T CB -0.373 68.405 68.868 -0.150 0.000 0.962 132 T HN 0.230 nan 8.240 nan 0.000 0.516 133 N N 1.451 120.072 118.700 -0.131 0.000 2.426 133 N HA 0.273 4.705 4.740 -0.513 0.000 0.257 133 N C 1.359 176.859 175.510 -0.017 0.000 1.002 133 N CA 0.014 53.013 53.050 -0.084 0.000 0.942 133 N CB 1.328 39.740 38.487 -0.125 0.000 1.112 133 N HN 0.182 nan 8.380 nan 0.000 0.499 134 S N 2.041 117.739 115.700 -0.002 0.000 2.374 134 S HA -0.212 3.950 4.470 -0.513 0.000 0.227 134 S C 1.751 176.379 174.600 0.046 0.000 1.037 134 S CA 1.282 59.502 58.200 0.034 0.000 1.024 134 S CB -0.443 62.775 63.200 0.031 0.000 0.861 134 S HN 0.514 nan 8.310 nan 0.000 0.456 135 S N 1.273 116.985 115.700 0.021 0.000 2.353 135 S HA -0.014 4.148 4.470 -0.513 0.000 0.222 135 S C 1.439 176.067 174.600 0.046 0.000 1.035 135 S CA 1.462 59.667 58.200 0.009 0.000 1.025 135 S CB -0.618 62.553 63.200 -0.050 0.000 0.902 135 S HN 0.576 nan 8.310 nan 0.000 0.440 136 F N 2.087 121.971 119.950 -0.111 0.000 2.113 136 F HA -0.051 4.433 4.527 -0.072 0.000 0.297 136 F C 2.349 178.106 175.800 -0.072 0.000 1.103 136 F CA 1.062 59.003 58.000 -0.099 0.000 1.248 136 F CB -0.578 38.317 39.000 -0.176 0.000 0.999 136 F HN 0.178 nan 8.300 nan 0.000 0.475 137 A N 0.522 123.381 122.820 0.065 0.000 1.877 137 A HA -0.225 3.786 4.320 -0.513 0.000 0.216 137 A C 2.034 179.679 177.584 0.100 0.000 1.186 137 A CA 1.982 53.902 52.037 -0.195 0.000 0.620 137 A CB -1.003 17.828 19.000 -0.280 0.000 0.822 137 A HN 0.488 nan 8.150 nan 0.000 0.443 138 N N -1.312 117.487 118.700 0.165 0.000 2.104 138 N HA -0.189 4.243 4.740 -0.513 0.000 0.190 138 N C 1.562 177.179 175.510 0.178 0.000 1.024 138 N CA 1.735 54.907 53.050 0.203 0.000 0.853 138 N CB -0.712 37.859 38.487 0.141 0.000 1.008 138 N HN 0.675 nan 8.380 nan 0.000 0.424 139 Y N 1.980 122.270 120.300 -0.016 0.000 2.128 139 Y HA -0.229 3.952 4.550 -0.614 0.000 0.284 139 Y C 2.279 178.195 175.900 0.026 0.000 1.154 139 Y CA 1.933 60.004 58.100 -0.049 0.000 1.149 139 Y CB -0.741 37.596 38.460 -0.205 0.000 0.976 139 Y HN 0.002 nan 8.280 nan 0.000 0.505 140 T N 0.280 114.785 114.554 -0.083 0.000 2.746 140 T HA -0.246 3.796 4.350 -0.513 0.000 0.267 140 T C 1.741 176.619 174.700 0.297 0.000 1.039 140 T CA 1.662 63.760 62.100 -0.005 0.000 1.142 140 T CB -0.372 68.422 68.868 -0.123 0.000 0.866 140 T HN 0.540 nan 8.240 nan 0.000 0.444 141 E N 0.983 121.460 120.200 0.461 0.000 2.058 141 E HA -0.156 3.886 4.350 -0.513 0.000 0.194 141 E C 2.417 179.123 176.600 0.177 0.000 0.997 141 E CA 1.103 57.739 56.400 0.395 0.000 0.801 141 E CB -0.237 29.683 29.700 0.366 0.000 0.746 141 E HN 0.476 nan 8.360 nan 0.000 0.450 142 A N 0.212 123.102 122.820 0.117 0.000 1.972 142 A HA -0.207 3.805 4.320 -0.513 0.000 0.219 142 A C 2.021 179.635 177.584 0.049 0.000 1.169 142 A CA 1.490 53.563 52.037 0.059 0.000 0.635 142 A CB -0.877 18.152 19.000 0.048 0.000 0.810 142 A HN 0.602 nan 8.150 nan 0.000 0.446 143 Y N 0.765 121.004 120.300 -0.103 0.000 2.145 143 Y HA -0.034 4.213 4.550 -0.504 0.000 0.286 143 Y C 2.443 178.460 175.900 0.194 0.000 1.145 143 Y CA 1.425 59.524 58.100 -0.002 0.000 1.148 143 Y CB -0.840 37.584 38.460 -0.061 0.000 0.981 143 Y HN 0.235 nan 8.280 nan 0.000 0.507 144 G N 0.472 109.383 108.800 0.184 0.000 2.529 144 G HA2 -0.350 3.302 3.960 -0.513 0.000 0.219 144 G HA3 -0.350 3.302 3.960 -0.513 0.000 0.219 144 G C 1.696 176.614 174.900 0.029 0.000 1.177 144 G CA 1.390 46.576 45.100 0.144 0.000 0.773 144 G HN 0.420 nan 8.290 nan 0.000 0.573 145 K N -0.322 120.075 120.400 -0.006 0.000 2.152 145 K HA 0.022 4.034 4.320 -0.513 0.000 0.206 145 K C 2.649 179.180 176.600 -0.114 0.000 1.048 145 K CA 1.211 57.469 56.287 -0.048 0.000 0.933 145 K CB -0.215 32.276 32.500 -0.015 0.000 0.721 145 K HN 0.337 nan 8.250 nan 0.000 0.447 146 M N -0.460 119.049 119.600 -0.151 0.000 2.229 146 M HA -0.084 4.088 4.480 -0.513 0.000 0.264 146 M C 2.101 178.184 176.300 -0.362 0.000 1.063 146 M CA 1.560 56.747 55.300 -0.189 0.000 1.114 146 M CB -0.112 32.400 32.600 -0.146 0.000 1.387 146 M HN 0.272 nan 8.290 nan 0.000 0.420 147 G N -0.578 107.837 108.800 -0.641 0.000 2.838 147 G HA2 0.082 3.734 3.960 -0.513 0.000 0.210 147 G HA3 0.082 3.734 3.960 -0.513 0.000 0.210 147 G C 1.441 175.873 174.900 -0.780 0.000 1.153 147 G CA -0.133 44.170 45.100 -1.328 0.000 0.778 147 G HN 0.282 nan 8.290 nan 0.000 0.539 148 L N 0.297 121.298 121.223 -0.372 0.000 2.083 148 L HA -0.001 4.031 4.340 -0.513 0.000 0.209 148 L C 1.562 178.346 176.870 -0.143 0.000 1.083 148 L CA 0.859 55.595 54.840 -0.174 0.000 0.752 148 L CB -0.058 41.944 42.059 -0.095 0.000 0.899 148 L HN 0.166 nan 8.230 nan 0.000 0.433 149 N N -0.181 118.424 118.700 -0.157 0.000 2.282 149 N HA 0.214 4.646 4.740 -0.513 0.000 0.240 149 N C -0.051 175.385 175.510 -0.123 0.000 1.182 149 N CA 0.022 53.005 53.050 -0.112 0.000 0.874 149 N CB 0.862 39.301 38.487 -0.079 0.000 1.126 149 N HN 0.066 nan 8.380 nan 0.000 0.516 150 A N 1.072 123.780 122.820 -0.187 0.000 2.363 150 A HA 0.375 4.387 4.320 -0.513 0.000 0.270 150 A C 1.038 178.560 177.584 -0.103 0.000 1.121 150 A CA -0.306 51.633 52.037 -0.164 0.000 0.800 150 A CB 0.231 19.075 19.000 -0.260 0.000 1.052 150 A HN 0.243 nan 8.150 nan 0.000 0.493 151 T N -0.048 114.470 114.554 -0.061 0.000 2.813 151 T HA 0.190 4.232 4.350 -0.513 0.000 0.297 151 T C 1.174 175.854 174.700 -0.034 0.000 1.036 151 T CA 0.216 62.294 62.100 -0.037 0.000 1.044 151 T CB 0.557 69.415 68.868 -0.016 0.000 0.993 151 T HN 0.787 nan 8.240 nan 0.000 0.535 152 K N 0.789 121.166 120.400 -0.039 0.000 2.074 152 K HA -0.254 3.758 4.320 -0.513 0.000 0.209 152 K C 1.779 178.366 176.600 -0.021 0.000 1.048 152 K CA 1.964 58.214 56.287 -0.062 0.000 0.926 152 K CB -0.367 32.093 32.500 -0.067 0.000 0.713 152 K HN 0.663 nan 8.250 nan 0.000 0.444 153 E N 1.218 121.435 120.200 0.030 0.000 2.047 153 E HA -0.150 3.892 4.350 -0.513 0.000 0.191 153 E C 2.247 178.992 176.600 0.241 0.000 0.987 153 E CA 1.605 58.072 56.400 0.111 0.000 0.799 153 E CB -0.083 29.692 29.700 0.124 0.000 0.752 153 E HN 0.415 nan 8.360 nan 0.000 0.449 154 Q N 0.088 119.989 119.800 0.168 0.000 2.170 154 Q HA -0.112 3.920 4.340 -0.513 0.000 0.203 154 Q C 2.132 178.259 176.000 0.212 0.000 0.976 154 Q CA 1.155 57.072 55.803 0.190 0.000 0.858 154 Q CB -0.085 28.676 28.738 0.037 0.000 0.907 154 Q HN 0.177 nan 8.270 nan 0.000 0.433 155 R N -0.225 120.344 120.500 0.114 0.000 2.115 155 R HA -0.066 3.966 4.340 -0.513 0.000 0.226 155 R C 2.270 178.730 176.300 0.267 0.000 1.100 155 R CA 1.006 57.209 56.100 0.172 0.000 0.980 155 R CB -0.208 30.138 30.300 0.076 0.000 0.875 155 R HN 0.098 nan 8.270 nan 0.000 0.445 156 V N 0.594 120.592 119.914 0.140 0.000 2.392 156 V HA -0.245 3.567 4.120 -0.513 0.000 0.249 156 V C 1.863 178.039 176.094 0.137 0.000 1.059 156 V CA 1.786 64.135 62.300 0.082 0.000 1.051 156 V CB -0.527 31.231 31.823 -0.109 0.000 0.658 156 V HN 0.156 nan 8.190 nan 0.000 0.455 157 F N -0.457 119.622 119.950 0.215 0.000 2.206 157 F HA -0.034 4.183 4.527 -0.518 0.000 0.298 157 F C 2.118 178.122 175.800 0.341 0.000 1.090 157 F CA 1.238 59.385 58.000 0.244 0.000 1.323 157 F CB -0.439 38.659 39.000 0.164 0.000 1.028 157 F HN 0.037 nan 8.300 nan 0.000 0.492 158 L N -0.542 121.007 121.223 0.543 0.000 2.027 158 L HA -0.192 3.840 4.340 -0.513 0.000 0.206 158 L C 2.738 180.101 176.870 0.821 0.000 1.074 158 L CA 1.150 56.370 54.840 0.635 0.000 0.745 158 L CB -1.093 41.250 42.059 0.472 0.000 0.898 158 L HN 0.122 nan 8.230 nan 0.000 0.433 159 A N -0.038 123.219 122.820 0.729 0.000 1.978 159 A HA -0.258 3.754 4.320 -0.513 0.000 0.220 159 A C 2.428 180.372 177.584 0.599 0.000 1.170 159 A CA 1.841 54.282 52.037 0.673 0.000 0.636 159 A CB -0.592 18.770 19.000 0.603 0.000 0.810 159 A HN 0.361 nan 8.150 nan 0.000 0.448 160 R N -0.914 119.917 120.500 0.552 0.000 2.062 160 R HA -0.071 3.961 4.340 -0.513 0.000 0.229 160 R C 2.099 178.712 176.300 0.522 0.000 1.128 160 R CA 1.488 57.878 56.100 0.483 0.000 0.960 160 R CB -0.402 30.214 30.300 0.527 0.000 0.855 160 R HN 0.451 nan 8.270 nan 0.000 0.432 161 L N 0.285 121.838 121.223 0.550 0.000 2.042 161 L HA -0.216 3.816 4.340 -0.513 0.000 0.210 161 L C 2.024 179.184 176.870 0.484 0.000 1.076 161 L CA 1.808 56.972 54.840 0.541 0.000 0.749 161 L CB -0.771 41.628 42.059 0.566 0.000 0.893 161 L HN 0.241 nan 8.230 nan 0.000 0.432 162 Y N -0.834 119.650 120.300 0.307 0.000 2.097 162 Y HA -0.350 3.904 4.550 -0.493 0.000 0.282 162 Y C 2.459 178.458 175.900 0.165 0.000 1.152 162 Y CA 2.509 60.648 58.100 0.065 0.000 1.136 162 Y CB -0.722 37.705 38.460 -0.055 0.000 0.975 162 Y HN 0.422 nan 8.280 nan 0.000 0.498 163 W N 0.171 121.537 121.300 0.109 0.000 2.318 163 W HA -0.325 4.032 4.660 -0.505 0.000 0.313 163 W C 1.297 177.674 176.519 -0.237 0.000 1.221 163 W CA 2.076 59.303 57.345 -0.197 0.000 1.266 163 W CB -0.811 28.128 29.460 -0.868 0.000 1.150 163 W HN 0.188 nan 8.180 nan 0.000 0.496 164 F N 0.484 120.521 119.950 0.144 0.000 2.797 164 F HA -0.060 4.154 4.527 -0.522 0.000 0.302 164 F C 2.074 177.962 175.800 0.146 0.000 1.130 164 F CA 1.295 59.382 58.000 0.145 0.000 1.387 164 F CB -0.030 39.099 39.000 0.215 0.000 1.107 164 F HN -0.184 nan 8.300 nan 0.000 0.577 165 T N -3.383 111.275 114.554 0.172 0.000 3.463 165 T HA 0.153 4.195 4.350 -0.513 0.000 0.203 165 T C 1.727 176.336 174.700 -0.152 0.000 0.955 165 T CA 0.074 62.239 62.100 0.108 0.000 1.230 165 T CB -0.567 68.419 68.868 0.195 0.000 1.392 165 T HN 0.005 nan 8.240 nan 0.000 0.361 166 I N 1.935 122.385 120.570 -0.200 0.000 2.248 166 I HA -0.152 3.710 4.170 -0.513 0.000 0.248 166 I C 2.827 178.736 176.117 -0.348 0.000 1.107 166 I CA 1.911 63.049 61.300 -0.270 0.000 1.373 166 I CB -0.252 37.326 38.000 -0.703 0.000 1.055 166 I HN 0.385 nan 8.210 nan 0.000 0.418 167 E N 0.216 120.139 120.200 -0.461 0.000 2.075 167 E HA -0.017 4.025 4.350 -0.513 0.000 0.190 167 E C 1.127 177.238 176.600 -0.815 0.000 0.969 167 E CA 1.264 57.375 56.400 -0.482 0.000 0.815 167 E CB 0.125 29.606 29.700 -0.365 0.000 0.776 167 E HN 0.397 nan 8.360 nan 0.000 0.457 168 F N -0.351 119.241 119.950 -0.598 0.000 2.735 168 F HA 0.424 4.644 4.527 -0.511 0.000 0.308 168 F C 0.746 176.400 175.800 -0.243 0.000 1.112 168 F CA -0.214 57.522 58.000 -0.441 0.000 1.235 168 F CB 0.919 39.539 39.000 -0.634 0.000 1.027 168 F HN -0.044 nan 8.300 nan 0.000 0.528 169 G N 1.830 110.360 108.800 -0.450 0.000 2.432 169 G HA2 0.392 4.044 3.960 -0.513 0.000 0.239 169 G HA3 0.392 4.044 3.960 -0.513 0.000 0.239 169 G C -0.423 174.118 174.900 -0.597 0.000 1.291 169 G CA 0.029 44.678 45.100 -0.751 0.000 0.863 169 G HN 0.165 nan 8.290 nan 0.000 0.560 170 L N 0.785 121.971 121.223 -0.062 0.000 2.309 170 L HA 0.623 4.655 4.340 -0.513 0.000 0.261 170 L C -0.326 176.690 176.870 0.244 0.000 1.021 170 L CA -0.975 53.901 54.840 0.061 0.000 0.823 170 L CB 2.197 44.270 42.059 0.024 0.000 1.366 170 L HN 0.282 nan 8.230 nan 0.000 0.423 171 L N 0.499 121.808 121.223 0.143 0.000 2.381 171 L HA 0.414 4.446 4.340 -0.513 0.000 0.268 171 L C -1.164 175.731 176.870 0.042 0.000 0.997 171 L CA -0.596 54.305 54.840 0.102 0.000 0.818 171 L CB 2.309 44.400 42.059 0.052 0.000 1.310 171 L HN 0.450 nan 8.230 nan 0.000 0.416 172 D N 2.068 122.491 120.400 0.039 0.000 2.456 172 D HA 0.239 4.571 4.640 -0.513 0.000 0.219 172 D C -0.159 176.144 176.300 0.004 0.000 1.126 172 D CA -0.066 53.945 54.000 0.018 0.000 0.890 172 D CB 0.874 41.692 40.800 0.029 0.000 1.025 172 D HN 0.575 nan 8.370 nan 0.000 0.511 173 T N 0.978 115.528 114.554 -0.006 0.000 2.952 173 T HA 0.512 4.554 4.350 -0.513 0.000 0.286 173 T C -1.618 173.074 174.700 -0.013 0.000 1.024 173 T CA -1.750 60.343 62.100 -0.013 0.000 1.029 173 T CB 1.706 70.564 68.868 -0.017 0.000 1.094 173 T HN -0.037 nan 8.240 nan 0.000 0.515 174 P HA 0.027 nan 4.420 nan 0.000 0.221 174 P C 0.795 178.087 177.300 -0.014 0.000 1.145 174 P CA 0.999 64.091 63.100 -0.013 0.000 0.795 174 P CB 0.067 31.758 31.700 -0.014 0.000 0.775 175 K N -1.110 119.282 120.400 -0.014 0.000 2.404 175 K HA 0.369 4.381 4.320 -0.513 0.000 0.194 175 K C 0.888 177.478 176.600 -0.016 0.000 1.023 175 K CA 0.274 56.552 56.287 -0.015 0.000 1.094 175 K CB 0.245 32.737 32.500 -0.013 0.000 0.841 175 K HN 0.175 nan 8.250 nan 0.000 0.523 176 G N 1.201 109.990 108.800 -0.017 0.000 2.353 176 G HA2 -0.134 3.518 3.960 -0.513 0.000 0.615 176 G HA3 -0.134 3.518 3.960 -0.513 0.000 0.615 176 G C -1.778 173.107 174.900 -0.025 0.000 1.280 176 G CA -1.111 43.975 45.100 -0.022 0.000 1.000 176 G HN 0.044 nan 8.290 nan 0.000 0.516 177 L N 0.760 121.962 121.223 -0.036 0.000 2.410 177 L HA 0.735 4.767 4.340 -0.513 0.000 0.273 177 L C 0.548 177.387 176.870 -0.051 0.000 1.152 177 L CA 0.032 54.845 54.840 -0.045 0.000 0.855 177 L CB 0.264 42.282 42.059 -0.069 0.000 1.129 177 L HN 0.697 nan 8.230 nan 0.000 0.463 178 R N 4.942 125.415 120.500 -0.045 0.000 2.867 178 R HA 0.611 4.643 4.340 -0.513 0.000 0.268 178 R C -1.191 175.066 176.300 -0.071 0.000 1.014 178 R CA -0.854 55.212 56.100 -0.056 0.000 0.946 178 R CB 1.468 31.748 30.300 -0.033 0.000 1.208 178 R HN 0.629 nan 8.270 nan 0.000 0.477 179 I N 1.636 122.128 120.570 -0.129 0.000 2.441 179 I HA 0.297 4.159 4.170 -0.513 0.000 0.295 179 I C 0.459 176.460 176.117 -0.193 0.000 0.994 179 I CA -0.476 60.708 61.300 -0.194 0.000 1.144 179 I CB 1.366 39.192 38.000 -0.290 0.000 1.314 179 I HN 0.735 nan 8.210 nan 0.000 0.445 180 Y N 3.060 123.194 120.300 -0.277 0.000 2.432 180 Y HA 0.519 4.764 4.550 -0.508 0.000 0.252 180 Y C 0.967 176.650 175.900 -0.362 0.000 1.097 180 Y CA -0.729 57.174 58.100 -0.328 0.000 1.250 180 Y CB -0.247 38.090 38.460 -0.205 0.000 1.245 180 Y HN 0.438 nan 8.280 nan 0.000 0.522 181 G N 1.405 109.753 108.800 -0.753 0.000 2.299 181 G HA2 0.314 3.966 3.960 -0.513 0.000 0.256 181 G HA3 0.314 3.966 3.960 -0.513 0.000 0.256 181 G C 1.020 175.496 174.900 -0.707 0.000 1.259 181 G CA 0.126 44.795 45.100 -0.718 0.000 0.943 181 G HN 0.616 nan 8.290 nan 0.000 0.479 182 G N 1.934 110.284 108.800 -0.751 0.000 2.471 182 G HA2 -0.003 3.649 3.960 -0.513 0.000 0.219 182 G HA3 -0.003 3.649 3.960 -0.513 0.000 0.219 182 G C 1.537 175.857 174.900 -0.968 0.000 1.125 182 G CA 1.018 45.457 45.100 -1.102 0.000 0.775 182 G HN 0.861 nan 8.290 nan 0.000 0.548 183 G N -0.236 108.103 108.800 -0.767 0.000 2.712 183 G HA2 0.134 3.785 3.960 -0.513 0.000 0.212 183 G HA3 0.134 3.785 3.960 -0.513 0.000 0.212 183 G C 1.421 175.884 174.900 -0.728 0.000 1.142 183 G CA 0.884 45.619 45.100 -0.608 0.000 0.789 183 G HN 0.314 nan 8.290 nan 0.000 0.535 184 V N 0.599 120.061 119.914 -0.753 0.000 2.436 184 V HA 0.101 3.913 4.120 -0.513 0.000 0.240 184 V C 2.528 178.438 176.094 -0.307 0.000 1.040 184 V CA 0.608 62.653 62.300 -0.425 0.000 1.052 184 V CB -0.375 31.250 31.823 -0.331 0.000 0.707 184 V HN 0.264 nan 8.190 nan 0.000 0.469 185 L N 1.535 122.498 121.223 -0.433 0.000 2.633 185 L HA -0.052 3.980 4.340 -0.513 0.000 0.235 185 L C 1.938 178.692 176.870 -0.192 0.000 1.163 185 L CA 1.159 55.752 54.840 -0.411 0.000 0.859 185 L CB -0.543 41.033 42.059 -0.806 0.000 0.973 185 L HN 0.498 nan 8.230 nan 0.000 0.451 186 S N -3.237 112.363 115.700 -0.168 0.000 2.557 186 S HA 0.120 4.282 4.470 -0.513 0.000 0.223 186 S C 0.599 175.272 174.600 0.121 0.000 0.969 186 S CA -0.416 57.794 58.200 0.017 0.000 0.927 186 S CB 0.404 63.547 63.200 -0.096 0.000 0.806 186 S HN 0.208 nan 8.310 nan 0.000 0.489 187 S N 1.262 116.985 115.700 0.037 0.000 2.614 187 S HA 0.553 4.715 4.470 -0.513 0.000 0.275 187 S C -2.675 171.941 174.600 0.026 0.000 1.161 187 S CA -1.247 56.988 58.200 0.057 0.000 0.969 187 S CB 1.724 64.987 63.200 0.105 0.000 1.059 187 S HN -0.082 nan 8.310 nan 0.000 0.482 188 P HA 0.078 nan 4.420 nan 0.000 0.216 188 P C 1.589 178.912 177.300 0.039 0.000 1.153 188 P CA 1.302 64.406 63.100 0.007 0.000 0.844 188 P CB -0.080 31.613 31.700 -0.011 0.000 0.787 189 G N 0.281 109.118 108.800 0.062 0.000 2.421 189 G HA2 -0.224 3.428 3.960 -0.513 0.000 0.216 189 G HA3 -0.224 3.428 3.960 -0.513 0.000 0.216 189 G C 1.492 176.466 174.900 0.124 0.000 1.171 189 G CA 0.606 45.756 45.100 0.083 0.000 0.775 189 G HN 0.185 nan 8.290 nan 0.000 0.543 190 E N 0.424 120.707 120.200 0.138 0.000 2.110 190 E HA -0.082 3.960 4.350 -0.513 0.000 0.193 190 E C 2.713 179.406 176.600 0.155 0.000 0.988 190 E CA 1.282 57.801 56.400 0.198 0.000 0.804 190 E CB -0.657 29.154 29.700 0.184 0.000 0.745 190 E HN 0.333 nan 8.360 nan 0.000 0.458 191 T N 1.147 115.736 114.554 0.059 0.000 2.737 191 T HA -0.146 3.896 4.350 -0.513 0.000 0.265 191 T C 1.616 176.324 174.700 0.012 0.000 1.038 191 T CA 1.574 63.671 62.100 -0.005 0.000 1.144 191 T CB -0.308 68.533 68.868 -0.045 0.000 0.866 191 T HN 0.158 nan 8.240 nan 0.000 0.434 192 D N -0.095 120.333 120.400 0.047 0.000 2.097 192 D HA -0.143 4.189 4.640 -0.513 0.000 0.195 192 D C 1.825 178.169 176.300 0.073 0.000 0.989 192 D CA 1.105 55.133 54.000 0.046 0.000 0.827 192 D CB -0.258 40.577 40.800 0.058 0.000 0.966 192 D HN 0.454 nan 8.370 nan 0.000 0.456 193 Y N 0.618 120.926 120.300 0.012 0.000 2.145 193 Y HA -0.143 4.097 4.550 -0.516 0.000 0.286 193 Y C 2.179 178.063 175.900 -0.026 0.000 1.145 193 Y CA 2.115 60.233 58.100 0.030 0.000 1.148 193 Y CB -0.592 37.926 38.460 0.096 0.000 0.981 193 Y HN 0.043 nan 8.280 nan 0.000 0.507 194 A N 0.043 122.882 122.820 0.031 0.000 1.933 194 A HA -0.177 3.835 4.320 -0.513 0.000 0.218 194 A C 2.140 179.508 177.584 -0.360 0.000 1.175 194 A CA 1.933 53.761 52.037 -0.348 0.000 0.628 194 A CB -0.588 18.229 19.000 -0.305 0.000 0.814 194 A HN 0.513 nan 8.150 nan 0.000 0.444 195 M N -0.597 118.882 119.600 -0.202 0.000 2.236 195 M HA 0.015 4.187 4.480 -0.513 0.000 0.266 195 M C 1.063 177.267 176.300 -0.159 0.000 1.070 195 M CA 1.189 56.389 55.300 -0.166 0.000 1.137 195 M CB -1.068 31.468 32.600 -0.106 0.000 1.378 195 M HN 0.393 nan 8.290 nan 0.000 0.426 196 N N -0.452 118.156 118.700 -0.154 0.000 2.317 196 N HA 0.035 4.467 4.740 -0.513 0.000 0.199 196 N C 0.407 175.827 175.510 -0.151 0.000 1.145 196 N CA 0.007 52.985 53.050 -0.121 0.000 0.882 196 N CB 0.204 38.651 38.487 -0.067 0.000 1.113 196 N HN 0.322 nan 8.380 nan 0.000 0.486 197 N N 1.578 120.121 118.700 -0.262 0.000 2.454 197 N HA -0.019 4.413 4.740 -0.513 0.000 0.260 197 N C 0.508 175.897 175.510 -0.203 0.000 1.218 197 N CA 0.625 53.502 53.050 -0.288 0.000 0.904 197 N CB 1.062 39.156 38.487 -0.656 0.000 1.065 197 N HN 0.026 nan 8.380 nan 0.000 0.462 198 T N 2.085 116.571 114.554 -0.113 0.000 2.857 198 T HA -0.047 3.995 4.350 -0.513 0.000 0.266 198 T C 0.726 175.387 174.700 -0.065 0.000 1.048 198 T CA 0.972 63.028 62.100 -0.074 0.000 1.139 198 T CB 0.131 68.975 68.868 -0.040 0.000 0.874 198 T HN 0.558 nan 8.240 nan 0.000 0.455 199 D N 0.739 121.108 120.400 -0.053 0.000 2.360 199 D HA 0.164 4.496 4.640 -0.513 0.000 0.210 199 D C 0.480 176.777 176.300 -0.005 0.000 1.047 199 D CA 0.062 54.052 54.000 -0.017 0.000 0.854 199 D CB 0.316 41.124 40.800 0.015 0.000 0.936 199 D HN 0.178 nan 8.370 nan 0.000 0.514 200 V N 2.100 121.991 119.914 -0.039 0.000 2.788 200 V HA -0.110 3.702 4.120 -0.513 0.000 0.307 200 V C 0.359 176.462 176.094 0.015 0.000 1.069 200 V CA 0.480 62.788 62.300 0.012 0.000 1.173 200 V CB 0.721 32.506 31.823 -0.064 0.000 0.925 200 V HN -0.011 nan 8.190 nan 0.000 0.492 201 D N 4.081 124.509 120.400 0.047 0.000 2.313 201 D HA 0.389 4.721 4.640 -0.513 0.000 0.239 201 D C 0.057 176.352 176.300 -0.009 0.000 1.142 201 D CA -0.110 53.886 54.000 -0.007 0.000 0.847 201 D CB 0.627 41.403 40.800 -0.040 0.000 1.082 201 D HN 0.397 nan 8.370 nan 0.000 0.480 202 R N 2.568 123.045 120.500 -0.038 0.000 2.337 202 R HA 0.392 4.424 4.340 -0.513 0.000 0.319 202 R C -0.014 176.237 176.300 -0.082 0.000 0.954 202 R CA -0.638 55.438 56.100 -0.039 0.000 0.840 202 R CB 1.713 31.989 30.300 -0.040 0.000 1.164 202 R HN 0.105 nan 8.270 nan 0.000 0.472 203 K N 3.223 123.517 120.400 -0.177 0.000 2.156 203 K HA 0.444 4.456 4.320 -0.513 0.000 0.250 203 K C -2.366 174.238 176.600 0.007 0.000 0.955 203 K CA -2.166 54.024 56.287 -0.161 0.000 0.855 203 K CB 1.507 33.778 32.500 -0.381 0.000 1.101 203 K HN 0.251 nan 8.250 nan 0.000 0.434 204 P HA -0.036 nan 4.420 nan 0.000 0.271 204 P C -0.685 176.793 177.300 0.297 0.000 1.218 204 P CA -0.191 63.010 63.100 0.168 0.000 0.780 204 P CB 0.353 32.124 31.700 0.119 0.000 0.901 205 F N 2.453 122.530 119.950 0.211 0.000 2.538 205 F HA 0.167 4.409 4.527 -0.475 0.000 0.371 205 F C 0.435 176.311 175.800 0.128 0.000 1.087 205 F CA 0.675 58.806 58.000 0.218 0.000 1.250 205 F CB 0.283 39.370 39.000 0.145 0.000 1.110 205 F HN 0.243 nan 8.300 nan 0.000 0.570 206 D N 7.010 127.045 120.400 -0.608 0.000 2.736 206 D HA 0.062 4.394 4.640 -0.513 0.000 0.243 206 D C 0.718 176.600 176.300 -0.696 0.000 1.304 206 D CA -0.413 53.370 54.000 -0.361 0.000 0.934 206 D CB 1.509 42.239 40.800 -0.116 0.000 1.382 206 D HN 0.754 nan 8.370 nan 0.000 0.571 207 I N 3.807 124.159 120.570 -0.363 0.000 2.194 207 I HA -0.266 3.596 4.170 -0.513 0.000 0.246 207 I C 1.935 177.969 176.117 -0.138 0.000 1.093 207 I CA 1.201 62.395 61.300 -0.176 0.000 1.355 207 I CB 0.172 38.351 38.000 0.298 0.000 1.046 207 I HN 0.469 nan 8.210 nan 0.000 0.413 208 L N 0.724 121.898 121.223 -0.083 0.000 2.027 208 L HA -0.214 3.818 4.340 -0.513 0.000 0.206 208 L C 1.963 178.792 176.870 -0.069 0.000 1.074 208 L CA 1.946 56.759 54.840 -0.044 0.000 0.745 208 L CB -0.970 41.081 42.059 -0.013 0.000 0.898 208 L HN 0.211 nan 8.230 nan 0.000 0.433 209 D N -0.570 119.754 120.400 -0.127 0.000 2.149 209 D HA -0.205 4.127 4.640 -0.513 0.000 0.194 209 D C 2.316 178.454 176.300 -0.271 0.000 1.001 209 D CA 1.806 55.732 54.000 -0.124 0.000 0.849 209 D CB -0.356 40.395 40.800 -0.082 0.000 0.939 209 D HN 0.287 nan 8.370 nan 0.000 0.449 210 V N 0.732 120.294 119.914 -0.587 0.000 2.295 210 V HA -0.197 3.615 4.120 -0.513 0.000 0.246 210 V C 2.592 178.594 176.094 -0.154 0.000 1.049 210 V CA 1.109 62.973 62.300 -0.726 0.000 1.024 210 V CB -0.429 30.911 31.823 -0.805 0.000 0.648 210 V HN 0.215 nan 8.190 nan 0.000 0.447 211 L N -0.534 120.700 121.223 0.018 0.000 2.265 211 L HA -0.101 3.931 4.340 -0.513 0.000 0.215 211 L C 2.350 179.423 176.870 0.339 0.000 1.117 211 L CA 1.283 56.289 54.840 0.276 0.000 0.782 211 L CB -0.394 41.829 42.059 0.274 0.000 0.914 211 L HN 0.254 nan 8.230 nan 0.000 0.441 212 R N -1.194 119.421 120.500 0.191 0.000 2.359 212 R HA 0.108 4.139 4.340 -0.513 0.000 0.231 212 R C 0.014 176.428 176.300 0.190 0.000 0.913 212 R CA -0.003 56.227 56.100 0.218 0.000 1.075 212 R CB 0.229 30.638 30.300 0.182 0.000 1.087 212 R HN 0.095 nan 8.270 nan 0.000 0.515 213 T N 3.480 118.130 114.554 0.161 0.000 2.738 213 T HA 0.244 4.286 4.350 -0.513 0.000 0.298 213 T C -2.463 172.449 174.700 0.354 0.000 0.962 213 T CA -1.622 60.585 62.100 0.178 0.000 0.972 213 T CB 1.595 70.444 68.868 -0.031 0.000 0.928 213 T HN -0.090 nan 8.240 nan 0.000 0.474 214 P HA 0.277 nan 4.420 nan 0.000 0.271 214 P C -1.098 176.380 177.300 0.297 0.000 1.218 214 P CA -0.256 62.954 63.100 0.183 0.000 0.780 214 P CB 0.228 31.979 31.700 0.084 0.000 0.901 215 Y N -0.537 119.757 120.300 -0.009 0.000 2.638 215 Y HA 0.787 5.034 4.550 -0.505 0.000 0.335 215 Y C -1.019 174.713 175.900 -0.281 0.000 1.155 215 Y CA -1.360 56.668 58.100 -0.121 0.000 1.046 215 Y CB 1.363 39.670 38.460 -0.255 0.000 1.303 215 Y HN 0.069 nan 8.280 nan 0.000 0.460 216 R N 2.559 122.922 120.500 -0.229 0.000 2.744 216 R HA 0.420 4.452 4.340 -0.513 0.000 0.279 216 R C 0.482 176.641 176.300 -0.235 0.000 0.977 216 R CA -0.547 55.364 56.100 -0.315 0.000 0.906 216 R CB 2.186 32.370 30.300 -0.194 0.000 1.197 216 R HN 1.110 nan 8.270 nan 0.000 0.463 217 I N -1.539 118.877 120.570 -0.257 0.000 3.030 217 I HA 0.056 3.918 4.170 -0.513 0.000 0.270 217 I C 0.682 176.858 176.117 0.098 0.000 1.211 217 I CA 0.845 62.080 61.300 -0.108 0.000 1.479 217 I CB 0.117 38.039 38.000 -0.129 0.000 1.105 217 I HN 0.368 nan 8.210 nan 0.000 0.447 218 D N 2.770 123.177 120.400 0.012 0.000 2.388 218 D HA 0.160 4.492 4.640 -0.513 0.000 0.221 218 D C 0.556 176.827 176.300 -0.048 0.000 1.133 218 D CA -0.273 53.737 54.000 0.017 0.000 0.831 218 D CB -0.256 40.549 40.800 0.009 0.000 0.962 218 D HN 0.653 nan 8.370 nan 0.000 0.502 219 I N -4.087 116.454 120.570 -0.048 0.000 2.910 219 I HA 0.483 4.345 4.170 -0.513 0.000 0.310 219 I C -0.242 175.807 176.117 -0.114 0.000 1.043 219 I CA -1.398 59.852 61.300 -0.083 0.000 1.053 219 I CB 1.753 39.712 38.000 -0.070 0.000 1.242 219 I HN -0.374 nan 8.210 nan 0.000 0.452 220 M N 2.985 122.475 119.600 -0.184 0.000 2.217 220 M HA 0.206 4.378 4.480 -0.513 0.000 0.352 220 M C -0.165 176.051 176.300 -0.139 0.000 1.376 220 M CA 0.103 55.189 55.300 -0.358 0.000 1.107 220 M CB 0.055 32.257 32.600 -0.662 0.000 1.723 220 M HN 0.543 nan 8.290 nan 0.000 0.461 221 Q N 5.386 125.134 119.800 -0.088 0.000 2.271 221 Q HA 0.146 4.178 4.340 -0.513 0.000 0.273 221 Q C -1.475 174.631 176.000 0.176 0.000 1.051 221 Q CA -1.272 54.498 55.803 -0.056 0.000 0.901 221 Q CB 0.356 28.791 28.738 -0.505 0.000 1.174 221 Q HN 0.401 nan 8.270 nan 0.000 0.385 222 P HA 0.066 nan 4.420 nan 0.000 0.231 222 P C 0.010 177.397 177.300 0.144 0.000 1.168 222 P CA 0.814 64.022 63.100 0.180 0.000 0.779 222 P CB 0.661 32.444 31.700 0.138 0.000 0.844 223 I N -1.335 119.292 120.570 0.095 0.000 2.619 223 I HA 0.357 4.219 4.170 -0.513 0.000 0.292 223 I C -0.772 175.366 176.117 0.036 0.000 1.100 223 I CA -1.111 60.215 61.300 0.043 0.000 1.043 223 I CB 2.086 40.044 38.000 -0.070 0.000 1.239 223 I HN -0.264 nan 8.210 nan 0.000 0.420 224 Y N 3.704 123.991 120.300 -0.022 0.000 2.570 224 Y HA 0.595 4.833 4.550 -0.520 0.000 0.345 224 Y C -1.031 174.767 175.900 -0.169 0.000 1.014 224 Y CA -0.852 57.306 58.100 0.098 0.000 1.063 224 Y CB 1.870 40.393 38.460 0.104 0.000 1.272 224 Y HN 0.285 nan 8.280 nan 0.000 0.477 225 Y N 1.294 121.802 120.300 0.346 0.000 2.429 225 Y HA 0.625 4.866 4.550 -0.515 0.000 0.342 225 Y C -0.425 175.656 175.900 0.301 0.000 1.004 225 Y CA -0.972 57.276 58.100 0.247 0.000 1.075 225 Y CB 1.773 40.356 38.460 0.205 0.000 1.214 225 Y HN 0.320 nan 8.280 nan 0.000 0.455 226 M N 4.653 124.486 119.600 0.388 0.000 2.243 226 M HA 0.458 4.630 4.480 -0.513 0.000 0.324 226 M C -0.941 175.542 176.300 0.303 0.000 1.031 226 M CA -0.411 55.062 55.300 0.289 0.000 0.949 226 M CB 1.366 34.061 32.600 0.158 0.000 1.615 226 M HN 0.475 nan 8.290 nan 0.000 0.430 227 L N 1.005 122.367 121.223 0.231 0.000 2.543 227 L HA 0.440 4.472 4.340 -0.513 0.000 0.231 227 L C 1.661 178.554 176.870 0.038 0.000 1.194 227 L CA -0.311 54.571 54.840 0.070 0.000 0.823 227 L CB 0.607 42.588 42.059 -0.130 0.000 1.374 227 L HN 0.805 nan 8.230 nan 0.000 0.507 228 T N -3.153 111.390 114.554 -0.018 0.000 3.040 228 T HA 0.148 4.190 4.350 -0.513 0.000 0.252 228 T C 0.230 174.892 174.700 -0.062 0.000 1.064 228 T CA 0.071 62.157 62.100 -0.023 0.000 1.110 228 T CB 0.076 68.933 68.868 -0.018 0.000 0.921 228 T HN 0.630 nan 8.240 nan 0.000 0.480 229 K N -0.408 119.921 120.400 -0.118 0.000 2.575 229 K HA 0.616 4.628 4.320 -0.513 0.000 0.279 229 K C 0.077 176.517 176.600 -0.267 0.000 0.969 229 K CA -0.867 55.326 56.287 -0.157 0.000 0.868 229 K CB 1.599 34.028 32.500 -0.117 0.000 1.457 229 K HN -0.254 nan 8.250 nan 0.000 0.426 230 V N 1.050 120.776 119.914 -0.313 0.000 2.324 230 V HA -0.303 3.509 4.120 -0.513 0.000 0.250 230 V C 2.410 178.316 176.094 -0.315 0.000 1.060 230 V CA 2.723 64.772 62.300 -0.418 0.000 1.042 230 V CB -0.779 30.852 31.823 -0.319 0.000 0.650 230 V HN 1.006 nan 8.190 nan 0.000 0.450 231 S N -0.442 115.131 115.700 -0.211 0.000 2.465 231 S HA -0.240 3.922 4.470 -0.513 0.000 0.241 231 S C 1.494 175.981 174.600 -0.189 0.000 1.000 231 S CA 1.442 59.542 58.200 -0.166 0.000 0.964 231 S CB -0.585 62.547 63.200 -0.114 0.000 0.763 231 S HN 0.596 nan 8.310 nan 0.000 0.512 232 D N 2.046 122.309 120.400 -0.228 0.000 2.221 232 D HA -0.037 4.295 4.640 -0.513 0.000 0.204 232 D C 1.734 177.843 176.300 -0.318 0.000 0.982 232 D CA 0.788 54.645 54.000 -0.239 0.000 0.857 232 D CB -0.453 40.205 40.800 -0.237 0.000 0.934 232 D HN 0.433 nan 8.370 nan 0.000 0.475 233 L N 0.763 121.737 121.223 -0.415 0.000 2.187 233 L HA -0.196 3.836 4.340 -0.513 0.000 0.213 233 L C 1.712 178.440 176.870 -0.237 0.000 1.100 233 L CA 0.867 55.410 54.840 -0.495 0.000 0.765 233 L CB -0.352 41.290 42.059 -0.695 0.000 0.904 233 L HN -0.057 nan 8.230 nan 0.000 0.437 234 D N -0.099 120.198 120.400 -0.171 0.000 2.190 234 D HA -0.249 4.083 4.640 -0.513 0.000 0.200 234 D C 2.012 178.227 176.300 -0.142 0.000 0.992 234 D CA 1.141 55.080 54.000 -0.102 0.000 0.854 234 D CB -0.054 40.692 40.800 -0.090 0.000 0.936 234 D HN 0.438 nan 8.370 nan 0.000 0.462 235 E N 0.171 120.250 120.200 -0.202 0.000 2.072 235 E HA -0.130 3.912 4.350 -0.513 0.000 0.191 235 E C 2.179 178.442 176.600 -0.562 0.000 0.985 235 E CA 0.573 56.787 56.400 -0.310 0.000 0.801 235 E CB 0.007 29.564 29.700 -0.239 0.000 0.750 235 E HN 0.280 nan 8.360 nan 0.000 0.452 236 I N 0.742 121.115 120.570 -0.328 0.000 2.286 236 I HA -0.190 3.672 4.170 -0.513 0.000 0.245 236 I C 2.831 178.944 176.117 -0.007 0.000 1.104 236 I CA 0.606 61.805 61.300 -0.168 0.000 1.397 236 I CB -0.375 37.787 38.000 0.271 0.000 1.072 236 I HN 0.020 nan 8.210 nan 0.000 0.417 237 R N 2.123 122.671 120.500 0.079 0.000 2.120 237 R HA -0.165 3.867 4.340 -0.513 0.000 0.234 237 R C 1.921 178.244 176.300 0.040 0.000 1.123 237 R CA 1.546 57.715 56.100 0.115 0.000 0.975 237 R CB -0.120 30.265 30.300 0.142 0.000 0.866 237 R HN 0.359 nan 8.270 nan 0.000 0.446 238 K N -0.539 119.823 120.400 -0.065 0.000 2.217 238 K HA 0.002 4.014 4.320 -0.513 0.000 0.202 238 K C 0.521 177.155 176.600 0.056 0.000 1.051 238 K CA 0.288 56.551 56.287 -0.039 0.000 0.952 238 K CB -0.080 32.365 32.500 -0.092 0.000 0.736 238 K HN 0.064 nan 8.250 nan 0.000 0.453 239 F N 2.833 122.826 119.950 0.072 0.000 2.629 239 F HA -0.097 4.127 4.527 -0.505 0.000 0.377 239 F C 1.177 177.004 175.800 0.046 0.000 1.101 239 F CA -0.433 57.604 58.000 0.062 0.000 1.301 239 F CB 0.371 39.419 39.000 0.079 0.000 1.062 239 F HN 0.026 nan 8.300 nan 0.000 0.583 240 E N 2.035 122.378 120.200 0.238 0.000 2.408 240 E HA -0.001 4.041 4.350 -0.513 0.000 0.259 240 E C 1.130 177.786 176.600 0.094 0.000 1.110 240 E CA -0.112 56.361 56.400 0.122 0.000 0.929 240 E CB 0.765 30.508 29.700 0.072 0.000 0.971 240 E HN 0.396 nan 8.360 nan 0.000 0.438 241 V N 2.006 121.950 119.914 0.050 0.000 2.392 241 V HA -0.272 3.540 4.120 -0.513 0.000 0.249 241 V C 1.485 177.571 176.094 -0.013 0.000 1.059 241 V CA 1.930 64.239 62.300 0.016 0.000 1.051 241 V CB -0.394 31.420 31.823 -0.015 0.000 0.658 241 V HN 0.515 nan 8.190 nan 0.000 0.455 242 D N 0.128 120.519 120.400 -0.016 0.000 2.104 242 D HA -0.172 4.160 4.640 -0.513 0.000 0.194 242 D C 1.963 178.225 176.300 -0.064 0.000 0.994 242 D CA 1.504 55.482 54.000 -0.037 0.000 0.830 242 D CB -0.363 40.421 40.800 -0.026 0.000 0.959 242 D HN 0.441 nan 8.370 nan 0.000 0.452 243 D N 0.242 120.602 120.400 -0.066 0.000 2.097 243 D HA -0.123 4.209 4.640 -0.513 0.000 0.195 243 D C 2.225 178.373 176.300 -0.253 0.000 0.989 243 D CA 0.380 54.278 54.000 -0.171 0.000 0.827 243 D CB -0.103 40.587 40.800 -0.184 0.000 0.966 243 D HN 0.171 nan 8.370 nan 0.000 0.456 244 I N 1.140 121.622 120.570 -0.147 0.000 2.163 244 I HA -0.217 3.645 4.170 -0.513 0.000 0.243 244 I C 2.276 178.337 176.117 -0.092 0.000 1.085 244 I CA 1.018 62.267 61.300 -0.086 0.000 1.347 244 I CB -0.700 37.335 38.000 0.059 0.000 1.044 244 I HN 0.061 nan 8.210 nan 0.000 0.408 245 M N -0.413 119.136 119.600 -0.084 0.000 2.374 245 M HA -0.136 4.036 4.480 -0.513 0.000 0.264 245 M C 2.035 178.260 176.300 -0.125 0.000 1.067 245 M CA 1.090 56.333 55.300 -0.095 0.000 1.103 245 M CB -1.138 31.415 32.600 -0.077 0.000 1.402 245 M HN 0.315 nan 8.290 nan 0.000 0.444 246 E N 0.404 120.526 120.200 -0.129 0.000 2.216 246 E HA -0.084 3.958 4.350 -0.513 0.000 0.192 246 E C 2.055 178.563 176.600 -0.154 0.000 0.988 246 E CA 0.489 56.810 56.400 -0.132 0.000 0.834 246 E CB 0.181 29.808 29.700 -0.122 0.000 0.772 246 E HN 0.426 nan 8.360 nan 0.000 0.479 247 L N -0.052 121.065 121.223 -0.177 0.000 2.056 247 L HA -0.149 3.883 4.340 -0.513 0.000 0.207 247 L C 2.409 179.168 176.870 -0.185 0.000 1.078 247 L CA 0.568 55.311 54.840 -0.162 0.000 0.749 247 L CB -0.181 41.783 42.059 -0.160 0.000 0.901 247 L HN 0.053 nan 8.230 nan 0.000 0.433 248 V N -0.070 119.711 119.914 -0.221 0.000 2.343 248 V HA -0.291 3.521 4.120 -0.513 0.000 0.247 248 V C 2.698 178.479 176.094 -0.523 0.000 1.051 248 V CA 1.788 63.828 62.300 -0.433 0.000 1.036 248 V CB -0.749 30.882 31.823 -0.319 0.000 0.654 248 V HN 0.484 nan 8.190 nan 0.000 0.451 249 A N -0.886 121.757 122.820 -0.296 0.000 1.902 249 A HA -0.302 3.710 4.320 -0.513 0.000 0.217 249 A C 2.242 179.716 177.584 -0.184 0.000 1.181 249 A CA 2.067 53.972 52.037 -0.219 0.000 0.623 249 A CB -0.534 18.383 19.000 -0.138 0.000 0.818 249 A HN 0.607 nan 8.150 nan 0.000 0.443 250 Q N -0.456 119.247 119.800 -0.161 0.000 2.061 250 Q HA -0.164 3.868 4.340 -0.513 0.000 0.204 250 Q C 2.208 178.151 176.000 -0.095 0.000 0.984 250 Q CA 1.785 57.525 55.803 -0.106 0.000 0.846 250 Q CB -0.363 28.322 28.738 -0.088 0.000 0.902 250 Q HN 0.595 nan 8.270 nan 0.000 0.421 251 A N 0.668 123.400 122.820 -0.147 0.000 1.902 251 A HA -0.251 3.761 4.320 -0.513 0.000 0.217 251 A C 1.870 179.447 177.584 -0.012 0.000 1.181 251 A CA 1.829 53.831 52.037 -0.059 0.000 0.623 251 A CB -0.747 18.230 19.000 -0.039 0.000 0.818 251 A HN 0.577 nan 8.150 nan 0.000 0.443 252 E N 0.363 120.433 120.200 -0.216 0.000 2.077 252 E HA -0.088 3.954 4.350 -0.513 0.000 0.193 252 E C 1.907 178.532 176.600 0.042 0.000 0.989 252 E CA 1.773 58.172 56.400 -0.002 0.000 0.800 252 E CB -0.435 29.193 29.700 -0.121 0.000 0.746 252 E HN 0.468 nan 8.360 nan 0.000 0.452 253 A N 0.270 123.081 122.820 -0.015 0.000 1.897 253 A HA -0.018 3.994 4.320 -0.513 0.000 0.215 253 A C 2.274 179.868 177.584 0.016 0.000 1.181 253 A CA 1.158 53.194 52.037 -0.001 0.000 0.620 253 A CB -0.559 18.428 19.000 -0.023 0.000 0.821 253 A HN 0.338 nan 8.150 nan 0.000 0.443 254 L N -1.167 120.069 121.223 0.021 0.000 2.217 254 L HA 0.175 4.207 4.340 -0.513 0.000 0.211 254 L C 1.387 178.288 176.870 0.052 0.000 1.107 254 L CA 0.575 55.433 54.840 0.031 0.000 0.783 254 L CB -0.854 41.224 42.059 0.031 0.000 0.919 254 L HN 0.652 nan 8.230 nan 0.000 0.442 255 G N -0.103 108.750 108.800 0.088 0.000 2.746 255 G HA2 -0.202 3.450 3.960 -0.513 0.000 0.685 255 G HA3 -0.202 3.450 3.960 -0.513 0.000 0.685 255 G C -0.595 174.383 174.900 0.129 0.000 1.350 255 G CA -0.881 44.283 45.100 0.106 0.000 0.837 255 G HN 0.023 nan 8.290 nan 0.000 0.564 256 L N 1.600 122.899 121.223 0.126 0.000 2.439 256 L HA 0.246 4.278 4.340 -0.513 0.000 0.269 256 L C 1.652 178.604 176.870 0.136 0.000 1.179 256 L CA -0.899 54.026 54.840 0.142 0.000 0.828 256 L CB 0.646 42.767 42.059 0.104 0.000 1.106 256 L HN 0.749 nan 8.230 nan 0.000 0.467 257 H N 2.942 122.058 119.070 0.077 0.000 2.929 257 H HA -0.053 4.196 4.556 -0.512 0.000 0.358 257 H C -0.137 175.226 175.328 0.057 0.000 1.111 257 H CA 0.115 56.201 56.048 0.063 0.000 1.409 257 H CB 0.678 30.480 29.762 0.067 0.000 1.373 257 H HN 0.602 nan 8.280 nan 0.000 0.610 258 E N 1.661 121.857 120.200 -0.006 0.000 2.415 258 E HA 0.220 4.262 4.350 -0.513 0.000 0.263 258 E C -0.662 176.095 176.600 0.261 0.000 0.995 258 E CA -0.408 56.048 56.400 0.093 0.000 0.915 258 E CB 0.393 30.095 29.700 0.002 0.000 0.951 258 E HN 0.609 nan 8.360 nan 0.000 0.449 259 A N 5.329 128.241 122.820 0.153 0.000 2.483 259 A HA 0.087 4.099 4.320 -0.513 0.000 0.238 259 A C 0.029 177.696 177.584 0.138 0.000 1.070 259 A CA -0.298 51.818 52.037 0.131 0.000 0.770 259 A CB 0.404 19.441 19.000 0.060 0.000 1.008 259 A HN 0.581 nan 8.150 nan 0.000 0.497 260 K N 1.160 121.636 120.400 0.127 0.000 2.319 260 K HA 0.030 4.042 4.320 -0.513 0.000 0.265 260 K C 0.765 177.445 176.600 0.133 0.000 1.000 260 K CA -0.115 56.255 56.287 0.138 0.000 0.943 260 K CB 0.036 32.608 32.500 0.120 0.000 0.950 260 K HN 0.692 nan 8.250 nan 0.000 0.485 261 F N 4.383 124.361 119.950 0.047 0.000 2.091 261 F HA -0.156 4.063 4.527 -0.514 0.000 0.299 261 F C -0.900 174.916 175.800 0.026 0.000 1.103 261 F CA 1.509 59.529 58.000 0.034 0.000 1.228 261 F CB -0.928 38.091 39.000 0.031 0.000 0.984 261 F HN 0.501 nan 8.300 nan 0.000 0.477 262 P HA -0.145 nan 4.420 nan 0.000 0.218 262 P C 2.023 179.231 177.300 -0.152 0.000 1.149 262 P CA 1.592 64.625 63.100 -0.112 0.000 0.817 262 P CB -0.052 31.669 31.700 0.034 0.000 0.785 263 V N 0.065 119.923 119.914 -0.094 0.000 2.358 263 V HA -0.222 3.590 4.120 -0.513 0.000 0.246 263 V C 2.251 178.259 176.094 -0.143 0.000 1.047 263 V CA 1.734 63.980 62.300 -0.090 0.000 1.035 263 V CB -0.986 30.823 31.823 -0.023 0.000 0.658 263 V HN 0.116 nan 8.190 nan 0.000 0.452 264 K N 0.178 120.474 120.400 -0.174 0.000 2.063 264 K HA -0.254 3.758 4.320 -0.513 0.000 0.208 264 K C 2.268 178.712 176.600 -0.261 0.000 1.048 264 K CA 1.814 57.984 56.287 -0.196 0.000 0.928 264 K CB -0.209 32.174 32.500 -0.194 0.000 0.713 264 K HN 0.343 nan 8.250 nan 0.000 0.442 265 K N 0.731 120.891 120.400 -0.400 0.000 2.155 265 K HA -0.003 4.009 4.320 -0.513 0.000 0.203 265 K C 0.280 176.758 176.600 -0.203 0.000 1.052 265 K CA 0.461 56.530 56.287 -0.364 0.000 0.948 265 K CB 0.080 32.277 32.500 -0.505 0.000 0.728 265 K HN 0.109 nan 8.250 nan 0.000 0.448 266 A N 1.021 123.736 122.820 -0.175 0.000 2.462 266 A HA 0.143 4.155 4.320 -0.513 0.000 0.243 266 A C 0.235 177.751 177.584 -0.113 0.000 1.076 266 A CA -0.041 51.918 52.037 -0.129 0.000 0.773 266 A CB 0.643 19.568 19.000 -0.125 0.000 1.010 266 A HN 0.332 nan 8.150 nan 0.000 0.493 267 S N 0.000 115.645 115.700 -0.091 0.000 2.498 267 S HA 0.000 4.162 4.470 -0.513 0.000 0.327 267 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 267 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517