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 3l4g_1_K DATA FIRST_RESID 1 DATA SEQUENCE MADGQVAELL LRRXXXXXXX XXXXXXXXXX XXXHQAVVGA VKSLQAXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXSKGSA FSTSISKQET ELSPEMISSG DATA SEQUENCE SWRDRPFKPY NFLAHGVLPD SGHLHPLLKV RSQFRQIFLE MGFTEMPTDN DATA SEQUENCE FIESSFWNFD ALFQPQQHPA RDQHDTFFLR DPAEALQLPM DYVQRVKRTH DATA SEQUENCE SQGGYGSQGY KYNWKLDEAR KNLLRTHTTS ASARALYRLA QKKPFTPVKY DATA SEQUENCE FSIDRVFRNE TLDATHLAEF HQIEGVVADH GLTLGHLMGV LREFFTKLGI DATA SEQUENCE TQLRFKPAYN PYTEPSMEVF SYHQGLKKWV EVGNSGVFRP EMLLPMGLPE DATA SEQUENCE NVSVIAWGLS LERPTMIKYG INNIRELVGH KVNLQMVYDS PLCRLDAE 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N -0.547 122.278 122.820 0.008 0.000 3.068 2 A HA 0.683 5.003 4.320 -0.000 0.000 0.269 2 A C -0.348 177.242 177.584 0.011 0.000 1.259 2 A CA 1.465 53.508 52.037 0.009 0.000 0.938 2 A CB -0.784 18.221 19.000 0.008 0.000 1.433 2 A HN 1.724 nan 8.150 nan 0.000 0.664 3 D N -0.091 120.316 120.400 0.011 0.000 2.750 3 D HA 0.443 5.083 4.640 -0.000 0.000 0.142 3 D C 1.645 177.953 176.300 0.013 0.000 1.370 3 D CA 0.456 54.464 54.000 0.012 0.000 1.563 3 D CB -0.793 40.013 40.800 0.011 0.000 1.697 3 D HN 1.128 nan 8.370 nan 0.000 0.188 4 G N -0.301 108.505 108.800 0.011 0.000 2.568 4 G HA2 0.013 3.973 3.960 -0.000 0.000 0.220 4 G HA3 0.013 3.973 3.960 -0.000 0.000 0.220 4 G C 1.719 176.626 174.900 0.013 0.000 1.104 4 G CA 2.854 47.960 45.100 0.010 0.000 0.738 4 G HN 0.993 nan 8.290 nan 0.000 0.574 5 Q N -0.256 119.552 119.800 0.013 0.000 2.096 5 Q HA 0.047 4.387 4.340 -0.000 0.000 0.204 5 Q C 3.033 179.044 176.000 0.020 0.000 0.982 5 Q CA 2.715 58.527 55.803 0.014 0.000 0.850 5 Q CB -1.226 27.520 28.738 0.013 0.000 0.901 5 Q HN 1.084 nan 8.270 nan 0.000 0.422 6 V N 0.477 120.405 119.914 0.023 0.000 2.324 6 V HA -0.038 4.082 4.120 -0.000 0.000 0.250 6 V C 2.850 178.967 176.094 0.038 0.000 1.060 6 V CA 3.752 66.072 62.300 0.032 0.000 1.042 6 V CB -1.651 30.194 31.823 0.035 0.000 0.650 6 V HN 0.880 nan 8.190 nan 0.000 0.450 7 A N 0.047 122.884 122.820 0.029 0.000 1.935 7 A HA -0.394 3.926 4.320 -0.000 0.000 0.224 7 A C 2.344 179.949 177.584 0.034 0.000 1.324 7 A CA 4.313 56.365 52.037 0.025 0.000 0.686 7 A CB -1.354 17.654 19.000 0.013 0.000 0.837 7 A HN 1.373 nan 8.150 nan 0.000 0.481 8 E N -1.332 118.887 120.200 0.032 0.000 2.209 8 E HA 0.109 4.458 4.350 -0.000 0.000 0.196 8 E C 2.320 178.951 176.600 0.051 0.000 0.993 8 E CA 2.518 58.939 56.400 0.035 0.000 0.819 8 E CB -1.562 28.153 29.700 0.025 0.000 0.745 8 E HN 1.479 nan 8.360 nan 0.000 0.477 9 L N 0.170 121.429 121.223 0.060 0.000 1.982 9 L HA 0.408 4.748 4.340 -0.000 0.000 0.206 9 L C 3.359 180.310 176.870 0.134 0.000 1.078 9 L CA 2.841 57.726 54.840 0.074 0.000 0.749 9 L CB -1.638 40.458 42.059 0.062 0.000 0.894 9 L HN 0.920 nan 8.230 nan 0.000 0.436 10 L N -0.503 120.840 121.223 0.200 0.000 2.265 10 L HA 0.208 4.548 4.340 -0.000 0.000 0.215 10 L C 3.131 180.200 176.870 0.332 0.000 1.117 10 L CA 2.975 58.078 54.840 0.440 0.000 0.782 10 L CB -2.375 39.914 42.059 0.383 0.000 0.914 10 L HN 1.198 nan 8.230 nan 0.000 0.441 11 L N -0.085 121.226 121.223 0.146 0.000 2.021 11 L HA 0.039 4.379 4.340 -0.000 0.000 0.215 11 L C 2.680 179.618 176.870 0.113 0.000 1.074 11 L CA 2.819 57.709 54.840 0.083 0.000 0.760 11 L CB -2.372 39.717 42.059 0.051 0.000 0.889 11 L HN 0.984 nan 8.230 nan 0.000 0.433 12 R N 0.917 121.492 120.500 0.125 0.000 2.842 12 R HA 0.526 4.866 4.340 -0.000 0.000 0.260 12 R C 0.935 177.338 176.300 0.172 0.000 1.495 12 R CA 0.872 57.036 56.100 0.106 0.000 1.024 12 R CB -2.487 27.853 30.300 0.067 0.000 1.147 12 R HN 1.373 nan 8.270 nan 0.000 0.553 35 Q N -0.113 119.689 119.800 0.002 0.000 2.556 35 Q HA 0.772 5.112 4.340 -0.000 0.000 0.301 35 Q C 0.008 176.009 176.000 0.001 0.000 0.768 35 Q CA 0.756 56.560 55.803 0.002 0.000 1.054 35 Q CB 0.019 28.758 28.738 0.001 0.000 1.425 35 Q HN 2.252 nan 8.270 nan 0.000 0.378 36 A N -0.082 122.739 122.820 0.002 0.000 3.308 36 A HA 0.691 5.011 4.320 -0.000 0.000 0.275 36 A C 1.194 178.779 177.584 0.002 0.000 0.950 36 A CA 0.654 52.692 52.037 0.001 0.000 0.987 36 A CB -0.187 18.814 19.000 0.001 0.000 1.146 36 A HN 1.475 nan 8.150 nan 0.000 0.488 37 V N -0.279 119.637 119.914 0.003 0.000 3.510 37 V HA 0.246 4.366 4.120 -0.000 0.000 0.270 37 V C 1.766 177.863 176.094 0.004 0.000 1.201 37 V CA 1.965 64.268 62.300 0.004 0.000 1.166 37 V CB -0.755 31.071 31.823 0.006 0.000 0.825 37 V HN 0.846 nan 8.190 nan 0.000 0.484 38 V N -0.076 119.839 119.914 0.001 0.000 3.510 38 V HA 0.275 4.395 4.120 -0.000 0.000 0.270 38 V C 2.036 178.128 176.094 -0.002 0.000 1.201 38 V CA 1.704 64.003 62.300 -0.001 0.000 1.166 38 V CB -0.788 31.033 31.823 -0.004 0.000 0.825 38 V HN 0.472 nan 8.190 nan 0.000 0.484 39 G N -0.602 108.198 108.800 -0.000 0.000 2.650 39 G HA2 0.201 4.161 3.960 -0.000 0.000 0.214 39 G HA3 0.201 4.161 3.960 -0.000 0.000 0.214 39 G C 1.410 176.312 174.900 0.004 0.000 1.136 39 G CA 1.075 46.174 45.100 -0.001 0.000 0.789 39 G HN 0.822 nan 8.290 nan 0.000 0.536 40 A N -0.296 122.529 122.820 0.008 0.000 2.132 40 A HA 0.591 4.911 4.320 -0.000 0.000 0.213 40 A C 2.332 179.927 177.584 0.019 0.000 1.154 40 A CA 1.379 53.425 52.037 0.015 0.000 0.753 40 A CB -0.126 18.884 19.000 0.017 0.000 0.826 40 A HN 0.613 nan 8.150 nan 0.000 0.469 41 V N -0.924 118.997 119.914 0.011 0.000 2.690 41 V HA 0.208 4.328 4.120 -0.000 0.000 0.240 41 V C 2.476 178.572 176.094 0.002 0.000 1.078 41 V CA 2.001 64.308 62.300 0.011 0.000 1.102 41 V CB -1.200 30.625 31.823 0.004 0.000 0.800 41 V HN 0.458 nan 8.190 nan 0.000 0.479 42 K N 0.712 121.106 120.400 -0.009 0.000 1.969 42 K HA -0.050 4.270 4.320 -0.000 0.000 0.216 42 K C 2.257 178.841 176.600 -0.027 0.000 1.048 42 K CA 2.320 58.591 56.287 -0.027 0.000 0.948 42 K CB -1.648 30.831 32.500 -0.034 0.000 0.726 42 K HN 1.403 nan 8.250 nan 0.000 0.442 43 S N -0.318 115.374 115.700 -0.014 0.000 2.881 43 S HA 0.480 4.950 4.470 -0.000 0.000 0.228 43 S C 1.140 175.751 174.600 0.019 0.000 0.965 43 S CA 1.052 59.251 58.200 -0.001 0.000 0.998 43 S CB -1.011 62.193 63.200 0.008 0.000 0.795 43 S HN 1.499 nan 8.310 nan 0.000 0.518 44 L N -1.892 119.343 121.223 0.021 0.000 3.573 44 L HA 0.828 5.168 4.340 -0.000 0.000 0.335 44 L C 1.462 178.363 176.870 0.051 0.000 1.321 44 L CA 0.776 55.642 54.840 0.043 0.000 1.009 44 L CB -1.165 40.921 42.059 0.046 0.000 1.417 44 L HN 0.570 nan 8.230 nan 0.000 0.619 45 Q N -0.535 119.287 119.800 0.036 0.000 2.396 45 Q HA 0.760 5.100 4.340 -0.000 0.000 0.220 45 Q C 1.424 177.467 176.000 0.072 0.000 0.900 45 Q CA 1.354 57.183 55.803 0.043 0.000 0.925 45 Q CB 0.222 28.966 28.738 0.010 0.000 1.065 45 Q HN 1.818 nan 8.270 nan 0.000 0.535 177 K N 1.450 121.837 120.400 -0.022 0.000 2.166 177 K HA 0.869 5.189 4.320 -0.000 0.000 0.245 177 K C -0.033 176.554 176.600 -0.021 0.000 0.967 177 K CA -0.152 56.120 56.287 -0.025 0.000 0.863 177 K CB 1.537 34.038 32.500 0.001 0.000 1.107 177 K HN 0.411 nan 8.250 nan 0.000 0.436 178 G N 0.739 109.515 108.800 -0.040 0.000 1.824 178 G HA2 0.144 4.104 3.960 -0.000 0.000 0.294 178 G HA3 0.144 4.104 3.960 -0.000 0.000 0.294 178 G C -0.340 174.528 174.900 -0.054 0.000 1.796 178 G CA -0.028 45.061 45.100 -0.019 0.000 0.919 178 G HN 0.546 nan 8.290 nan 0.000 0.595 179 S N 1.816 117.522 115.700 0.009 0.000 2.288 179 S HA 0.456 4.926 4.470 -0.000 0.000 0.198 179 S C 1.992 176.618 174.600 0.043 0.000 1.021 179 S CA 1.366 59.560 58.200 -0.010 0.000 0.973 179 S CB -0.388 62.792 63.200 -0.034 0.000 0.946 179 S HN 2.002 nan 8.310 nan 0.000 0.470 180 A N 2.242 125.095 122.820 0.055 0.000 2.515 180 A HA 0.272 4.591 4.320 -0.000 0.000 0.276 180 A C -0.436 177.265 177.584 0.195 0.000 1.104 180 A CA 0.241 52.326 52.037 0.080 0.000 0.822 180 A CB -1.249 17.783 19.000 0.055 0.000 1.016 180 A HN 0.477 nan 8.150 nan 0.000 0.530 181 F N 2.557 122.498 119.950 -0.016 0.000 2.443 181 F HA 0.685 5.212 4.527 -0.000 0.000 0.335 181 F C 0.411 176.204 175.800 -0.012 0.000 1.104 181 F CA -0.589 57.405 58.000 -0.009 0.000 1.013 181 F CB 1.866 40.861 39.000 -0.009 0.000 1.136 181 F HN 0.537 nan 8.300 nan 0.000 0.470 182 S N 2.003 117.438 115.700 -0.442 0.000 2.587 182 S HA 0.433 4.903 4.470 -0.000 0.000 0.269 182 S C -0.296 173.954 174.600 -0.583 0.000 1.154 182 S CA -0.337 57.606 58.200 -0.430 0.000 0.824 182 S CB 1.417 64.512 63.200 -0.175 0.000 1.118 182 S HN 0.585 nan 8.310 nan 0.000 0.462 183 T N 1.251 115.565 114.554 -0.401 0.000 3.054 183 T HA 0.297 4.647 4.350 -0.000 0.000 0.255 183 T C 0.488 175.099 174.700 -0.148 0.000 1.035 183 T CA 0.327 62.252 62.100 -0.292 0.000 0.941 183 T CB 0.336 69.061 68.868 -0.239 0.000 1.026 183 T HN 0.447 nan 8.240 nan 0.000 0.533 184 S N 1.503 117.126 115.700 -0.128 0.000 2.701 184 S HA 0.188 4.658 4.470 -0.000 0.000 0.228 184 S C 0.926 175.488 174.600 -0.063 0.000 0.948 184 S CA -0.556 57.599 58.200 -0.075 0.000 1.129 184 S CB -0.793 62.369 63.200 -0.064 0.000 1.352 184 S HN 0.308 nan 8.310 nan 0.000 0.446 185 I N 0.341 120.875 120.570 -0.060 0.000 3.102 185 I HA 0.068 4.238 4.170 -0.000 0.000 0.278 185 I C 1.626 177.729 176.117 -0.023 0.000 1.316 185 I CA 0.706 61.982 61.300 -0.039 0.000 1.425 185 I CB -1.688 36.305 38.000 -0.011 0.000 1.073 185 I HN 0.262 nan 8.210 nan 0.000 0.503 186 S N 1.552 117.239 115.700 -0.021 0.000 2.547 186 S HA -0.194 4.276 4.470 -0.000 0.000 0.255 186 S C 1.342 175.932 174.600 -0.016 0.000 0.977 186 S CA 1.310 59.503 58.200 -0.011 0.000 0.960 186 S CB -0.815 62.378 63.200 -0.012 0.000 0.746 186 S HN 0.825 nan 8.310 nan 0.000 0.532 187 K N 2.269 122.652 120.400 -0.027 0.000 2.862 187 K HA 0.118 4.438 4.320 -0.000 0.000 0.229 187 K C 0.660 177.231 176.600 -0.049 0.000 1.107 187 K CA -0.423 55.843 56.287 -0.034 0.000 1.222 187 K CB -0.153 32.324 32.500 -0.040 0.000 1.067 187 K HN 0.491 nan 8.250 nan 0.000 0.464 188 Q N 0.647 120.422 119.800 -0.040 0.000 3.159 188 Q HA -0.033 4.307 4.340 -0.000 0.000 0.197 188 Q C -0.557 175.380 176.000 -0.107 0.000 1.171 188 Q CA 0.310 56.075 55.803 -0.063 0.000 1.232 188 Q CB 0.154 28.888 28.738 -0.007 0.000 1.363 188 Q HN 0.285 nan 8.270 nan 0.000 0.699 189 E N -1.529 118.569 120.200 -0.171 0.000 2.336 189 E HA 0.284 4.634 4.350 -0.000 0.000 0.267 189 E C -0.499 176.115 176.600 0.025 0.000 0.906 189 E CA -0.330 55.944 56.400 -0.209 0.000 0.781 189 E CB 2.041 31.346 29.700 -0.659 0.000 1.261 189 E HN 0.608 nan 8.360 nan 0.000 0.436 190 T N 0.742 115.363 114.554 0.112 0.000 2.849 190 T HA 0.126 4.476 4.350 -0.000 0.000 0.230 190 T C -0.209 174.725 174.700 0.389 0.000 1.071 190 T CA 0.486 62.711 62.100 0.208 0.000 1.559 190 T CB -0.226 68.727 68.868 0.140 0.000 1.141 190 T HN 0.343 nan 8.240 nan 0.000 0.417 191 E N -0.355 120.053 120.200 0.347 0.000 2.317 191 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 191 E C -0.992 175.807 176.600 0.331 0.000 0.885 191 E CA -0.701 55.874 56.400 0.291 0.000 0.760 191 E CB 0.959 30.747 29.700 0.147 0.000 1.227 191 E HN 0.096 nan 8.360 nan 0.000 0.434 192 L N 1.192 122.503 121.223 0.147 0.000 2.424 192 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 192 L C 0.506 177.466 176.870 0.151 0.000 1.284 192 L CA 0.836 55.779 54.840 0.171 0.000 0.819 192 L CB -0.226 41.782 42.059 -0.086 0.000 1.081 192 L HN 0.711 nan 8.230 nan 0.000 0.577 193 S N -3.165 112.619 115.700 0.140 0.000 2.597 193 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 193 S C -2.468 172.188 174.600 0.094 0.000 1.132 193 S CA -0.969 57.291 58.200 0.101 0.000 0.835 193 S CB 1.093 64.359 63.200 0.110 0.000 1.092 193 S HN 0.270 nan 8.310 nan 0.000 0.457 194 P HA -0.238 nan 4.420 nan 0.000 0.225 194 P C 0.734 178.084 177.300 0.083 0.000 1.154 194 P CA 2.278 65.415 63.100 0.061 0.000 0.933 194 P CB -0.154 31.575 31.700 0.047 0.000 0.790 195 E N -1.998 118.256 120.200 0.089 0.000 2.516 195 E HA -0.042 4.308 4.350 -0.000 0.000 0.199 195 E C 1.778 178.460 176.600 0.138 0.000 1.069 195 E CA 0.800 57.257 56.400 0.095 0.000 0.876 195 E CB -0.743 29.002 29.700 0.076 0.000 0.843 195 E HN 0.392 nan 8.360 nan 0.000 0.530 196 M N -0.140 119.574 119.600 0.190 0.000 2.545 196 M HA 0.118 4.598 4.480 -0.000 0.000 0.264 196 M C 1.520 178.089 176.300 0.447 0.000 1.155 196 M CA 0.534 56.021 55.300 0.312 0.000 1.162 196 M CB 0.180 33.015 32.600 0.391 0.000 1.330 196 M HN 0.159 nan 8.290 nan 0.000 0.479 197 I N -2.780 117.956 120.570 0.277 0.000 3.226 197 I HA 0.075 4.245 4.170 -0.000 0.000 0.277 197 I C 1.050 177.298 176.117 0.217 0.000 1.243 197 I CA 0.617 62.064 61.300 0.245 0.000 1.459 197 I CB -0.785 37.247 38.000 0.054 0.000 1.093 197 I HN -0.007 nan 8.210 nan 0.000 0.453 198 S N 1.363 117.161 115.700 0.164 0.000 2.790 198 S HA 0.484 4.954 4.470 -0.000 0.000 0.202 198 S C 0.667 175.330 174.600 0.106 0.000 1.383 198 S CA 0.386 58.655 58.200 0.115 0.000 1.026 198 S CB -0.589 62.659 63.200 0.080 0.000 1.253 198 S HN 0.697 nan 8.310 nan 0.000 0.489 199 S N 1.915 117.682 115.700 0.111 0.000 6.756 199 S HA 0.171 4.641 4.470 -0.000 0.000 0.065 199 S C 1.146 175.762 174.600 0.026 0.000 1.337 199 S CA 0.374 58.612 58.200 0.062 0.000 1.217 199 S CB -1.095 62.140 63.200 0.057 0.000 1.427 199 S HN 1.742 nan 8.310 nan 0.000 0.516 200 G N 0.874 109.684 108.800 0.016 0.000 2.318 200 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.172 200 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.172 200 G C 1.008 175.631 174.900 -0.462 0.000 1.002 200 G CA 0.759 45.729 45.100 -0.216 0.000 0.697 200 G HN 1.192 nan 8.290 nan 0.000 0.483 201 S N 0.653 116.263 115.700 -0.150 0.000 2.393 201 S HA -0.242 4.228 4.470 -0.000 0.000 0.234 201 S C 2.019 176.592 174.600 -0.046 0.000 1.064 201 S CA 2.251 60.408 58.200 -0.071 0.000 1.088 201 S CB -0.702 62.534 63.200 0.061 0.000 0.939 201 S HN 0.970 nan 8.310 nan 0.000 0.448 202 W N 1.764 123.182 121.300 0.197 0.000 2.480 202 W HA -0.020 4.640 4.660 -0.000 0.000 0.257 202 W C 1.700 178.391 176.519 0.286 0.000 1.235 202 W CA 0.845 58.421 57.345 0.385 0.000 1.218 202 W CB -0.643 28.996 29.460 0.298 0.000 1.131 202 W HN 0.255 nan 8.180 nan 0.000 0.606 203 R N 0.555 120.620 120.500 -0.725 0.000 2.265 203 R HA -0.019 4.321 4.340 -0.000 0.000 0.194 203 R C 1.521 177.666 176.300 -0.259 0.000 0.931 203 R CA 1.049 56.736 56.100 -0.688 0.000 1.032 203 R CB 0.000 29.624 30.300 -1.127 0.000 0.980 203 R HN -0.100 nan 8.270 nan 0.000 0.497 204 D N -0.199 120.085 120.400 -0.192 0.000 2.338 204 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 204 D C 0.664 176.930 176.300 -0.057 0.000 0.967 204 D CA 0.740 54.679 54.000 -0.102 0.000 0.896 204 D CB 0.153 40.892 40.800 -0.101 0.000 1.028 204 D HN 0.106 nan 8.370 nan 0.000 0.493 205 R N 2.133 122.593 120.500 -0.067 0.000 2.474 205 R HA 0.534 4.874 4.340 -0.000 0.000 0.295 205 R C -2.634 173.568 176.300 -0.164 0.000 0.980 205 R CA -1.613 54.405 56.100 -0.137 0.000 0.934 205 R CB -0.248 29.916 30.300 -0.226 0.000 1.101 205 R HN 0.024 nan 8.270 nan 0.000 0.469 206 P HA 0.523 nan 4.420 nan 0.000 0.282 206 P C -1.200 175.980 177.300 -0.200 0.000 1.259 206 P CA -0.439 62.643 63.100 -0.030 0.000 0.826 206 P CB 0.854 32.573 31.700 0.032 0.000 1.064 207 F N 0.075 120.084 119.950 0.099 0.000 2.507 207 F HA 0.422 4.949 4.527 -0.000 0.000 0.327 207 F C 1.305 177.159 175.800 0.090 0.000 1.068 207 F CA -0.866 57.193 58.000 0.098 0.000 0.965 207 F CB 1.778 40.847 39.000 0.115 0.000 1.192 207 F HN 0.167 nan 8.300 nan 0.000 0.476 208 K N 2.827 123.383 120.400 0.260 0.000 2.382 208 K HA 0.286 4.606 4.320 -0.000 0.000 0.275 208 K C -2.501 174.229 176.600 0.216 0.000 1.009 208 K CA -1.285 55.111 56.287 0.182 0.000 0.970 208 K CB 0.579 33.160 32.500 0.135 0.000 0.934 208 K HN 0.243 nan 8.250 nan 0.000 0.479 209 P HA 0.001 nan 4.420 nan 0.000 0.272 209 P C -1.561 175.900 177.300 0.268 0.000 1.230 209 P CA -0.106 63.118 63.100 0.206 0.000 0.788 209 P CB 0.259 32.046 31.700 0.145 0.000 0.949 210 Y N 1.644 122.094 120.300 0.249 0.000 2.341 210 Y HA 0.251 4.801 4.550 -0.000 0.000 0.337 210 Y C 0.580 176.703 175.900 0.372 0.000 1.014 210 Y CA -0.974 57.292 58.100 0.275 0.000 1.111 210 Y CB 0.641 39.290 38.460 0.315 0.000 1.194 210 Y HN 0.371 nan 8.280 nan 0.000 0.462 211 N N 4.934 123.660 118.700 0.043 0.000 2.744 211 N HA -0.016 4.724 4.740 -0.000 0.000 0.290 211 N C -0.600 175.056 175.510 0.243 0.000 1.206 211 N CA -0.166 52.951 53.050 0.112 0.000 1.119 211 N CB -0.260 38.175 38.487 -0.088 0.000 1.449 211 N HN 0.452 nan 8.380 nan 0.000 0.514 212 F N 1.161 121.241 119.950 0.217 0.000 2.729 212 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 212 F C 1.628 177.480 175.800 0.086 0.000 1.292 212 F CA 0.035 58.151 58.000 0.195 0.000 1.450 212 F CB 0.071 39.153 39.000 0.135 0.000 1.109 212 F HN 0.558 nan 8.300 nan 0.000 0.561 213 L N -3.044 118.268 121.223 0.148 0.000 2.638 213 L HA 0.541 4.881 4.340 -0.000 0.000 0.232 213 L C 1.001 177.817 176.870 -0.091 0.000 1.099 213 L CA 0.352 55.212 54.840 0.032 0.000 0.883 213 L CB -1.714 40.361 42.059 0.026 0.000 1.136 213 L HN -0.051 nan 8.230 nan 0.000 0.492 214 A N 0.443 123.218 122.820 -0.075 0.000 2.529 214 A HA 0.583 4.903 4.320 -0.000 0.000 0.269 214 A C -0.772 176.728 177.584 -0.141 0.000 1.509 214 A CA -0.221 51.736 52.037 -0.134 0.000 0.857 214 A CB -0.008 18.937 19.000 -0.092 0.000 1.531 214 A HN 0.583 nan 8.150 nan 0.000 0.541 215 H N -2.086 116.983 119.070 -0.001 0.000 2.934 215 H HA 0.438 4.994 4.556 -0.000 0.000 0.340 215 H C 0.680 176.014 175.328 0.009 0.000 1.008 215 H CA -0.467 55.586 56.048 0.008 0.000 1.317 215 H CB 1.520 31.287 29.762 0.008 0.000 1.670 215 H HN 1.018 nan 8.280 nan 0.000 0.516 216 G N 0.930 109.824 108.800 0.158 0.000 2.593 216 G HA2 0.106 4.066 3.960 -0.000 0.000 0.279 216 G HA3 0.106 4.066 3.960 -0.000 0.000 0.279 216 G C -0.066 174.875 174.900 0.068 0.000 1.329 216 G CA -0.501 44.663 45.100 0.106 0.000 1.036 216 G HN 0.421 nan 8.290 nan 0.000 0.555 217 V N 1.547 121.494 119.914 0.055 0.000 2.313 217 V HA 0.115 4.235 4.120 -0.000 0.000 0.252 217 V C 0.438 176.553 176.094 0.035 0.000 1.112 217 V CA -0.835 61.490 62.300 0.042 0.000 0.984 217 V CB 0.174 32.020 31.823 0.038 0.000 1.157 217 V HN 0.349 nan 8.190 nan 0.000 0.493 218 L N 7.776 129.022 121.223 0.037 0.000 2.660 218 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 218 L C -0.971 175.925 176.870 0.045 0.000 1.194 218 L CA -0.304 54.559 54.840 0.039 0.000 0.945 218 L CB -0.336 41.755 42.059 0.053 0.000 1.212 218 L HN 0.504 nan 8.230 nan 0.000 0.490 219 P HA -0.019 nan 4.420 nan 0.000 0.266 219 P C -0.384 176.923 177.300 0.011 0.000 1.193 219 P CA -0.363 62.745 63.100 0.013 0.000 0.770 219 P CB 0.729 32.426 31.700 -0.005 0.000 0.836 220 D N 0.741 121.140 120.400 -0.002 0.000 2.738 220 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 220 D C 0.663 176.902 176.300 -0.102 0.000 1.070 220 D CA 0.600 54.589 54.000 -0.019 0.000 1.153 220 D CB -0.433 40.358 40.800 -0.015 0.000 1.141 220 D HN 0.168 nan 8.370 nan 0.000 0.459 221 S N -0.093 115.517 115.700 -0.150 0.000 2.579 221 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 221 S C 0.779 174.946 174.600 -0.722 0.000 1.345 221 S CA -0.571 57.421 58.200 -0.345 0.000 1.031 221 S CB 1.029 64.066 63.200 -0.271 0.000 0.892 221 S HN 0.420 nan 8.310 nan 0.000 0.529 222 G N 2.081 110.512 108.800 -0.614 0.000 2.504 222 G HA2 0.529 4.489 3.960 -0.000 0.000 0.288 222 G HA3 0.529 4.489 3.960 -0.000 0.000 0.288 222 G C -1.075 173.332 174.900 -0.822 0.000 1.182 222 G CA -0.357 44.404 45.100 -0.564 0.000 0.894 222 G HN 0.792 nan 8.290 nan 0.000 0.521 223 H N -0.597 118.386 119.070 -0.145 0.000 2.996 223 H HA 0.365 4.921 4.556 -0.000 0.000 0.368 223 H C -0.953 174.343 175.328 -0.054 0.000 1.185 223 H CA -0.468 55.508 56.048 -0.121 0.000 1.160 223 H CB 1.952 31.592 29.762 -0.203 0.000 1.820 223 H HN 0.237 nan 8.280 nan 0.000 0.547 224 L N 2.031 123.322 121.223 0.112 0.000 2.322 224 L HA 0.202 4.542 4.340 -0.000 0.000 0.281 224 L C 0.603 177.528 176.870 0.090 0.000 1.014 224 L CA -0.790 54.106 54.840 0.093 0.000 0.815 224 L CB 1.370 43.476 42.059 0.080 0.000 1.247 224 L HN 0.510 nan 8.230 nan 0.000 0.421 225 H N 4.876 123.956 119.070 0.016 0.000 3.004 225 H HA 0.022 4.578 4.556 -0.000 0.000 0.316 225 H C -1.892 173.407 175.328 -0.049 0.000 1.014 225 H CA -1.239 54.797 56.048 -0.020 0.000 1.454 225 H CB 1.470 31.220 29.762 -0.019 0.000 1.472 225 H HN 0.364 nan 8.280 nan 0.000 0.571 226 P HA -0.247 nan 4.420 nan 0.000 0.218 226 P C 2.021 179.377 177.300 0.094 0.000 1.154 226 P CA 0.869 63.832 63.100 -0.228 0.000 0.872 226 P CB 0.276 31.527 31.700 -0.748 0.000 0.790 227 L N -1.013 120.401 121.223 0.317 0.000 2.093 227 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 227 L C 2.007 178.924 176.870 0.077 0.000 1.085 227 L CA 1.917 56.849 54.840 0.153 0.000 0.755 227 L CB -0.964 41.092 42.059 -0.006 0.000 0.904 227 L HN 0.029 nan 8.230 nan 0.000 0.435 228 L N -0.894 120.378 121.223 0.081 0.000 2.240 228 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 228 L C 2.528 179.468 176.870 0.116 0.000 1.106 228 L CA 0.486 55.353 54.840 0.045 0.000 0.793 228 L CB -0.495 41.578 42.059 0.025 0.000 0.927 228 L HN 0.202 nan 8.230 nan 0.000 0.446 229 K N 0.150 120.644 120.400 0.156 0.000 2.147 229 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 229 K C 2.082 178.798 176.600 0.193 0.000 1.049 229 K CA 1.009 57.397 56.287 0.168 0.000 0.936 229 K CB -0.045 32.577 32.500 0.204 0.000 0.722 229 K HN 0.157 nan 8.250 nan 0.000 0.446 230 V N 1.122 121.181 119.914 0.241 0.000 2.407 230 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 230 V C 2.454 178.742 176.094 0.324 0.000 1.041 230 V CA 1.321 63.794 62.300 0.288 0.000 1.040 230 V CB -0.422 31.603 31.823 0.338 0.000 0.671 230 V HN 0.310 nan 8.190 nan 0.000 0.455 231 R N 0.190 120.823 120.500 0.221 0.000 2.103 231 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 231 R C 2.449 178.902 176.300 0.254 0.000 1.142 231 R CA 2.140 58.368 56.100 0.214 0.000 0.960 231 R CB -0.351 30.008 30.300 0.098 0.000 0.858 231 R HN 0.512 nan 8.270 nan 0.000 0.439 232 S N 0.636 116.447 115.700 0.185 0.000 2.351 232 S HA -0.268 4.202 4.470 -0.000 0.000 0.220 232 S C 1.821 176.501 174.600 0.134 0.000 1.035 232 S CA 1.649 59.939 58.200 0.150 0.000 1.031 232 S CB -0.386 62.881 63.200 0.111 0.000 0.928 232 S HN 0.483 nan 8.310 nan 0.000 0.433 233 Q N -0.380 119.485 119.800 0.109 0.000 2.152 233 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 233 Q C 1.799 177.748 176.000 -0.086 0.000 0.985 233 Q CA 1.534 57.333 55.803 -0.008 0.000 0.863 233 Q CB -0.209 28.495 28.738 -0.058 0.000 0.904 233 Q HN 0.514 nan 8.270 nan 0.000 0.422 234 F N 0.224 120.172 119.950 -0.003 0.000 2.084 234 F HA -0.115 4.412 4.527 -0.000 0.000 0.296 234 F C 2.643 178.454 175.800 0.019 0.000 1.111 234 F CA 1.488 59.479 58.000 -0.015 0.000 1.224 234 F CB -0.275 38.809 39.000 0.139 0.000 0.991 234 F HN 0.017 nan 8.300 nan 0.000 0.471 235 R N -0.083 120.596 120.500 0.299 0.000 2.119 235 R HA -0.293 4.047 4.340 -0.000 0.000 0.246 235 R C 2.242 178.558 176.300 0.027 0.000 1.146 235 R CA 1.975 58.203 56.100 0.214 0.000 0.962 235 R CB -0.352 30.128 30.300 0.299 0.000 0.863 235 R HN 0.235 nan 8.270 nan 0.000 0.442 236 Q N 0.504 120.313 119.800 0.014 0.000 2.016 236 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 236 Q C 1.911 177.842 176.000 -0.115 0.000 0.978 236 Q CA 1.546 57.330 55.803 -0.031 0.000 0.833 236 Q CB -0.155 28.559 28.738 -0.040 0.000 0.895 236 Q HN 0.258 nan 8.270 nan 0.000 0.427 237 I N 0.173 120.598 120.570 -0.241 0.000 2.145 237 I HA -0.301 3.869 4.170 -0.000 0.000 0.244 237 I C 2.145 178.064 176.117 -0.329 0.000 1.075 237 I CA 1.602 62.672 61.300 -0.385 0.000 1.332 237 I CB -1.307 36.251 38.000 -0.738 0.000 1.033 237 I HN 0.217 nan 8.210 nan 0.000 0.410 238 F N 0.864 120.615 119.950 -0.332 0.000 2.102 238 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 238 F C 2.558 178.265 175.800 -0.155 0.000 1.105 238 F CA 1.133 58.860 58.000 -0.456 0.000 1.239 238 F CB -0.380 37.768 39.000 -1.420 0.000 0.991 238 F HN -0.034 nan 8.300 nan 0.000 0.474 239 L N -0.236 121.006 121.223 0.031 0.000 2.046 239 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 239 L C 2.206 179.161 176.870 0.142 0.000 1.077 239 L CA 1.502 56.439 54.840 0.162 0.000 0.747 239 L CB -0.821 41.321 42.059 0.138 0.000 0.896 239 L HN 0.211 nan 8.230 nan 0.000 0.432 240 E N -0.139 120.099 120.200 0.063 0.000 2.265 240 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 240 E C 1.667 178.323 176.600 0.094 0.000 0.996 240 E CA 0.914 57.342 56.400 0.046 0.000 0.832 240 E CB -0.100 29.588 29.700 -0.019 0.000 0.756 240 E HN 0.541 nan 8.360 nan 0.000 0.491 241 M N -0.062 119.645 119.600 0.179 0.000 2.551 241 M HA 0.149 4.629 4.480 -0.000 0.000 0.252 241 M C 0.709 177.259 176.300 0.416 0.000 1.219 241 M CA 0.098 55.585 55.300 0.311 0.000 0.978 241 M CB 0.723 33.565 32.600 0.404 0.000 1.533 241 M HN 0.246 nan 8.290 nan 0.000 0.474 242 G N 0.655 109.618 108.800 0.271 0.000 2.166 242 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 242 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 242 G C -0.167 174.832 174.900 0.166 0.000 0.986 242 G CA -0.085 45.109 45.100 0.156 0.000 0.683 242 G HN 0.418 nan 8.290 nan 0.000 0.527 243 F N 1.288 121.394 119.950 0.259 0.000 2.396 243 F HA 0.551 5.078 4.527 -0.000 0.000 0.343 243 F C 1.168 177.245 175.800 0.461 0.000 1.104 243 F CA -0.200 58.025 58.000 0.376 0.000 1.161 243 F CB 1.435 40.767 39.000 0.553 0.000 1.146 243 F HN -0.072 nan 8.300 nan 0.000 0.522 244 T N 2.316 117.185 114.554 0.525 0.000 2.882 244 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 244 T C -0.275 174.548 174.700 0.204 0.000 0.992 244 T CA -0.650 61.676 62.100 0.376 0.000 1.076 244 T CB 0.784 69.821 68.868 0.282 0.000 0.961 244 T HN 0.529 nan 8.240 nan 0.000 0.490 245 E N 3.979 124.128 120.200 -0.084 0.000 2.180 245 E HA 0.235 4.585 4.350 -0.000 0.000 0.283 245 E C 0.077 176.402 176.600 -0.458 0.000 1.061 245 E CA -0.537 55.432 56.400 -0.718 0.000 0.861 245 E CB 0.350 29.737 29.700 -0.522 0.000 1.056 245 E HN 0.542 nan 8.360 nan 0.000 0.407 246 M N 4.414 123.695 119.600 -0.531 0.000 2.249 246 M HA 0.511 4.991 4.480 -0.000 0.000 0.351 246 M C -2.233 173.857 176.300 -0.351 0.000 1.180 246 M CA -2.021 53.014 55.300 -0.441 0.000 1.127 246 M CB 0.840 33.130 32.600 -0.517 0.000 1.546 246 M HN 0.187 nan 8.290 nan 0.000 0.461 247 P HA 0.168 nan 4.420 nan 0.000 0.272 247 P C -0.549 176.637 177.300 -0.190 0.000 1.223 247 P CA -0.073 62.902 63.100 -0.210 0.000 0.784 247 P CB 0.735 32.323 31.700 -0.186 0.000 0.923 248 T N -0.891 113.575 114.554 -0.147 0.000 3.399 248 T HA 0.090 4.440 4.350 -0.000 0.000 0.305 248 T C -0.405 174.230 174.700 -0.108 0.000 0.983 248 T CA -0.143 61.892 62.100 -0.109 0.000 0.967 248 T CB -0.435 68.397 68.868 -0.059 0.000 1.186 248 T HN 0.290 nan 8.240 nan 0.000 0.504 249 D N 5.200 125.510 120.400 -0.149 0.000 2.598 249 D HA 0.130 4.770 4.640 -0.000 0.000 0.231 249 D C 0.341 176.523 176.300 -0.197 0.000 1.127 249 D CA 0.245 54.127 54.000 -0.198 0.000 1.126 249 D CB -0.381 40.314 40.800 -0.175 0.000 1.124 249 D HN 0.486 nan 8.370 nan 0.000 0.485 250 N N 1.051 119.641 118.700 -0.184 0.000 3.560 250 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 250 N C -0.385 175.151 175.510 0.043 0.000 1.495 250 N CA -0.503 52.479 53.050 -0.113 0.000 0.793 250 N CB -0.818 37.611 38.487 -0.097 0.000 1.681 250 N HN 0.155 nan 8.380 nan 0.000 0.667 251 F N 0.583 120.492 119.950 -0.067 0.000 2.365 251 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 251 F C 0.816 176.502 175.800 -0.189 0.000 1.090 251 F CA 0.427 58.381 58.000 -0.076 0.000 1.408 251 F CB 0.442 39.376 39.000 -0.110 0.000 1.060 251 F HN 0.254 nan 8.300 nan 0.000 0.534 252 I N 0.796 121.382 120.570 0.025 0.000 2.328 252 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 252 I C -0.253 175.846 176.117 -0.030 0.000 1.012 252 I CA -0.412 60.857 61.300 -0.052 0.000 1.195 252 I CB 0.984 38.952 38.000 -0.054 0.000 1.350 252 I HN -0.148 nan 8.210 nan 0.000 0.464 253 E N 4.184 124.360 120.200 -0.040 0.000 2.207 253 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 253 E C -0.575 176.055 176.600 0.050 0.000 0.927 253 E CA -0.399 56.006 56.400 0.008 0.000 0.799 253 E CB 2.338 32.026 29.700 -0.018 0.000 1.172 253 E HN 0.589 nan 8.360 nan 0.000 0.404 254 S N 0.835 116.640 115.700 0.176 0.000 2.565 254 S HA 0.061 4.531 4.470 -0.000 0.000 0.276 254 S C 1.270 175.994 174.600 0.206 0.000 1.326 254 S CA -0.145 58.185 58.200 0.216 0.000 1.045 254 S CB 1.494 64.889 63.200 0.324 0.000 0.918 254 S HN 0.440 nan 8.310 nan 0.000 0.505 255 S N 1.965 117.782 115.700 0.194 0.000 2.392 255 S HA -0.180 4.290 4.470 -0.000 0.000 0.232 255 S C 1.301 176.048 174.600 0.244 0.000 1.041 255 S CA 1.706 60.042 58.200 0.227 0.000 1.026 255 S CB -0.923 62.482 63.200 0.342 0.000 0.845 255 S HN 0.763 nan 8.310 nan 0.000 0.465 256 F N 0.591 120.605 119.950 0.107 0.000 2.025 256 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 256 F C 1.781 177.547 175.800 -0.056 0.000 1.132 256 F CA 2.010 60.013 58.000 0.005 0.000 1.191 256 F CB -0.994 37.900 39.000 -0.176 0.000 0.963 256 F HN 0.325 nan 8.300 nan 0.000 0.481 257 W N 0.280 121.586 121.300 0.010 0.000 2.358 257 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 257 W C 2.509 178.956 176.519 -0.121 0.000 1.208 257 W CA 1.409 58.695 57.345 -0.099 0.000 1.274 257 W CB -0.745 28.755 29.460 0.065 0.000 1.138 257 W HN 0.134 nan 8.180 nan 0.000 0.515 258 N N -1.523 117.235 118.700 0.098 0.000 2.354 258 N HA -0.059 4.681 4.740 -0.000 0.000 0.179 258 N C 1.083 176.503 175.510 -0.150 0.000 1.021 258 N CA 1.476 54.451 53.050 -0.124 0.000 0.887 258 N CB -0.227 38.008 38.487 -0.421 0.000 0.974 258 N HN 0.136 nan 8.380 nan 0.000 0.437 259 F N -1.072 118.932 119.950 0.090 0.000 2.347 259 F HA 0.230 4.757 4.527 -0.000 0.000 0.266 259 F C 1.720 177.577 175.800 0.096 0.000 0.884 259 F CA -0.573 57.499 58.000 0.120 0.000 1.123 259 F CB 0.139 39.208 39.000 0.115 0.000 1.098 259 F HN -0.135 nan 8.300 nan 0.000 0.803 260 D N 1.274 121.824 120.400 0.250 0.000 2.104 260 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 260 D C 2.157 178.503 176.300 0.075 0.000 0.994 260 D CA 1.634 55.739 54.000 0.174 0.000 0.830 260 D CB -0.639 40.290 40.800 0.215 0.000 0.959 260 D HN 0.253 nan 8.370 nan 0.000 0.452 261 A N 0.778 123.363 122.820 -0.393 0.000 2.019 261 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 261 A C 2.227 179.840 177.584 0.050 0.000 1.164 261 A CA 0.724 52.552 52.037 -0.348 0.000 0.644 261 A CB -0.705 17.918 19.000 -0.630 0.000 0.805 261 A HN 0.231 nan 8.150 nan 0.000 0.449 262 L N -1.999 119.297 121.223 0.122 0.000 2.675 262 L HA 0.159 4.499 4.340 -0.000 0.000 0.239 262 L C 0.436 177.577 176.870 0.453 0.000 1.151 262 L CA -0.341 54.613 54.840 0.190 0.000 0.905 262 L CB -0.489 41.656 42.059 0.144 0.000 1.057 262 L HN 0.357 nan 8.230 nan 0.000 0.435 263 F N 1.692 121.803 119.950 0.268 0.000 2.695 263 F HA -0.290 4.237 4.527 -0.000 0.000 0.305 263 F C 0.241 176.238 175.800 0.329 0.000 1.044 263 F CA 0.449 58.622 58.000 0.289 0.000 1.049 263 F CB -0.981 38.125 39.000 0.176 0.000 1.267 263 F HN 0.331 nan 8.300 nan 0.000 0.828 264 Q N 4.525 124.443 119.800 0.198 0.000 2.303 264 Q HA 0.489 4.829 4.340 -0.000 0.000 0.267 264 Q C -2.502 173.418 176.000 -0.133 0.000 1.011 264 Q CA -2.188 53.564 55.803 -0.086 0.000 0.740 264 Q CB 2.047 30.796 28.738 0.019 0.000 1.250 264 Q HN 0.114 nan 8.270 nan 0.000 0.458 265 P HA -0.189 nan 4.420 nan 0.000 0.264 265 P C -0.252 176.928 177.300 -0.201 0.000 1.156 265 P CA 0.810 63.578 63.100 -0.555 0.000 0.756 265 P CB 0.541 31.761 31.700 -0.800 0.000 0.764 266 Q N 1.451 121.234 119.800 -0.029 0.000 2.436 266 Q HA -0.172 4.168 4.340 -0.000 0.000 0.209 266 Q C 0.456 176.418 176.000 -0.065 0.000 0.965 266 Q CA 1.039 56.852 55.803 0.018 0.000 0.910 266 Q CB -0.057 28.739 28.738 0.098 0.000 0.980 266 Q HN 0.581 nan 8.270 nan 0.000 0.491 267 Q N -0.875 118.835 119.800 -0.150 0.000 2.404 267 Q HA 0.237 4.576 4.340 -0.000 0.000 0.368 267 Q C -0.957 174.955 176.000 -0.148 0.000 0.939 267 Q CA -0.207 55.510 55.803 -0.142 0.000 1.099 267 Q CB 0.147 28.795 28.738 -0.151 0.000 1.284 267 Q HN 0.136 nan 8.270 nan 0.000 0.421 268 H N -0.054 118.875 119.070 -0.234 0.000 2.457 268 H HA 0.314 4.870 4.556 -0.000 0.000 0.335 268 H C -1.758 173.474 175.328 -0.161 0.000 1.115 268 H CA -1.917 54.002 56.048 -0.214 0.000 1.219 268 H CB 1.491 31.096 29.762 -0.261 0.000 1.471 268 H HN -0.036 nan 8.280 nan 0.000 0.491 269 P HA -0.322 nan 4.420 nan 0.000 0.219 269 P C 1.069 178.297 177.300 -0.121 0.000 1.161 269 P CA 2.667 65.585 63.100 -0.304 0.000 0.909 269 P CB -0.040 31.441 31.700 -0.365 0.000 0.793 270 A N -0.605 122.202 122.820 -0.022 0.000 1.948 270 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 270 A C 2.140 179.736 177.584 0.019 0.000 1.177 270 A CA 1.555 53.654 52.037 0.104 0.000 0.636 270 A CB -1.165 17.993 19.000 0.263 0.000 0.815 270 A HN 0.106 nan 8.150 nan 0.000 0.449 271 R N 0.382 120.794 120.500 -0.148 0.000 2.788 271 R HA 0.023 4.363 4.340 -0.000 0.000 0.264 271 R C -0.710 175.681 176.300 0.152 0.000 1.267 271 R CA -0.074 55.993 56.100 -0.056 0.000 1.213 271 R CB -0.285 29.852 30.300 -0.271 0.000 1.256 271 R HN 0.427 nan 8.270 nan 0.000 0.556 272 D N 0.116 120.582 120.400 0.109 0.000 2.225 272 D HA -0.024 4.616 4.640 -0.000 0.000 0.248 272 D C 0.567 176.935 176.300 0.114 0.000 1.096 272 D CA -0.135 53.909 54.000 0.074 0.000 0.863 272 D CB 1.719 42.551 40.800 0.053 0.000 1.156 272 D HN 0.099 nan 8.370 nan 0.000 0.450 273 Q N 2.203 122.002 119.800 -0.002 0.000 2.376 273 Q HA -0.182 4.158 4.340 -0.000 0.000 0.211 273 Q C 0.319 176.184 176.000 -0.224 0.000 0.986 273 Q CA 1.222 57.001 55.803 -0.040 0.000 0.886 273 Q CB 0.022 28.605 28.738 -0.258 0.000 0.927 273 Q HN 0.554 nan 8.270 nan 0.000 0.457 274 H N -0.862 118.211 119.070 0.005 0.000 2.610 274 H HA 0.128 4.684 4.556 -0.000 0.000 0.302 274 H C 0.068 175.378 175.328 -0.029 0.000 1.063 274 H CA 0.246 56.271 56.048 -0.038 0.000 1.159 274 H CB 0.482 30.226 29.762 -0.031 0.000 1.427 274 H HN 0.191 nan 8.280 nan 0.000 0.553 275 D N -0.375 120.057 120.400 0.052 0.000 2.489 275 D HA -0.038 4.602 4.640 -0.000 0.000 0.343 275 D C 0.850 177.186 176.300 0.060 0.000 1.295 275 D CA 0.501 54.540 54.000 0.064 0.000 0.908 275 D CB 0.926 41.782 40.800 0.092 0.000 1.382 275 D HN 0.409 nan 8.370 nan 0.000 0.468 276 T N -3.192 111.362 114.554 0.000 0.000 2.564 276 T HA 0.611 4.961 4.350 -0.000 0.000 0.265 276 T C -1.101 173.497 174.700 -0.169 0.000 0.908 276 T CA -0.548 61.548 62.100 -0.007 0.000 1.166 276 T CB 1.222 70.058 68.868 -0.053 0.000 1.497 276 T HN -0.151 nan 8.240 nan 0.000 0.484 277 F N 0.874 120.720 119.950 -0.173 0.000 2.872 277 F HA 0.538 5.065 4.527 -0.000 0.000 0.363 277 F C -0.950 174.729 175.800 -0.201 0.000 1.357 277 F CA -1.125 56.795 58.000 -0.133 0.000 1.174 277 F CB 0.570 39.479 39.000 -0.152 0.000 1.860 277 F HN 0.427 nan 8.300 nan 0.000 0.615 278 F N 2.641 122.626 119.950 0.058 0.000 2.450 278 F HA 0.441 4.968 4.527 -0.000 0.000 0.339 278 F C 0.577 176.397 175.800 0.033 0.000 1.146 278 F CA -0.460 57.560 58.000 0.034 0.000 1.267 278 F CB 0.610 39.609 39.000 -0.000 0.000 1.178 278 F HN 0.108 nan 8.300 nan 0.000 0.585 279 L N 0.547 121.885 121.223 0.192 0.000 2.330 279 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 279 L C 0.906 177.828 176.870 0.087 0.000 1.013 279 L CA -1.084 53.818 54.840 0.104 0.000 0.816 279 L CB 1.670 43.748 42.059 0.032 0.000 1.287 279 L HN 0.698 nan 8.230 nan 0.000 0.435 280 R N 0.595 121.129 120.500 0.056 0.000 2.060 280 R HA -0.121 4.219 4.340 -0.000 0.000 0.225 280 R C 1.305 177.620 176.300 0.024 0.000 1.155 280 R CA 1.826 57.948 56.100 0.036 0.000 0.930 280 R CB -0.267 30.050 30.300 0.028 0.000 0.829 280 R HN 0.987 nan 8.270 nan 0.000 0.433 281 D N 0.166 120.576 120.400 0.017 0.000 2.087 281 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 281 D C -1.063 175.244 176.300 0.012 0.000 0.976 281 D CA 0.793 54.800 54.000 0.010 0.000 0.865 281 D CB -1.193 39.609 40.800 0.004 0.000 1.005 281 D HN 0.186 nan 8.370 nan 0.000 0.449 282 P HA 0.191 nan 4.420 nan 0.000 0.286 282 P C 0.137 177.453 177.300 0.028 0.000 1.577 282 P CA 0.221 63.328 63.100 0.013 0.000 0.805 282 P CB -0.248 31.454 31.700 0.004 0.000 1.706 283 A N -0.207 122.633 122.820 0.033 0.000 1.909 283 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 283 A C 1.198 178.815 177.584 0.056 0.000 1.223 283 A CA 1.447 53.515 52.037 0.051 0.000 0.658 283 A CB -0.725 18.295 19.000 0.034 0.000 0.831 283 A HN 0.282 nan 8.150 nan 0.000 0.462 284 E N -0.710 119.512 120.200 0.036 0.000 2.191 284 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 284 E C -0.292 176.333 176.600 0.041 0.000 0.972 284 E CA -0.365 56.057 56.400 0.036 0.000 0.804 284 E CB 1.345 31.054 29.700 0.016 0.000 1.110 284 E HN 0.505 nan 8.360 nan 0.000 0.394 285 A N 4.446 127.299 122.820 0.056 0.000 2.511 285 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 285 A C 0.997 178.608 177.584 0.045 0.000 1.069 285 A CA 0.021 52.097 52.037 0.065 0.000 0.763 285 A CB 0.193 19.253 19.000 0.100 0.000 1.001 285 A HN 0.791 nan 8.150 nan 0.000 0.498 286 L N -0.124 121.124 121.223 0.041 0.000 2.418 286 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 286 L C 1.130 178.019 176.870 0.031 0.000 1.125 286 L CA 0.877 55.734 54.840 0.028 0.000 0.835 286 L CB -0.393 41.678 42.059 0.021 0.000 0.953 286 L HN 0.874 nan 8.230 nan 0.000 0.454 287 Q N -0.727 119.102 119.800 0.049 0.000 2.831 287 Q HA 0.757 5.097 4.340 -0.000 0.000 0.322 287 Q C -1.947 174.092 176.000 0.065 0.000 0.923 287 Q CA -0.485 55.347 55.803 0.049 0.000 0.767 287 Q CB 2.349 31.121 28.738 0.056 0.000 1.469 287 Q HN -0.124 nan 8.270 nan 0.000 0.496 288 L N 1.001 122.254 121.223 0.049 0.000 3.189 288 L HA 0.296 4.636 4.340 -0.000 0.000 0.244 288 L C -2.594 174.251 176.870 -0.041 0.000 0.980 288 L CA -0.436 54.402 54.840 -0.004 0.000 1.035 288 L CB 1.984 43.943 42.059 -0.168 0.000 1.625 288 L HN 0.687 nan 8.230 nan 0.000 0.447 289 P HA 0.101 nan 4.420 nan 0.000 0.230 289 P C 0.987 178.238 177.300 -0.082 0.000 1.791 289 P CA -0.350 62.758 63.100 0.012 0.000 1.020 289 P CB 0.324 32.086 31.700 0.103 0.000 1.977 290 M N 1.618 121.160 119.600 -0.096 0.000 2.153 290 M HA -0.247 4.233 4.480 -0.000 0.000 0.253 290 M C 0.913 177.176 176.300 -0.062 0.000 1.081 290 M CA 2.026 57.261 55.300 -0.110 0.000 1.076 290 M CB -1.219 31.348 32.600 -0.054 0.000 1.350 290 M HN 0.139 nan 8.290 nan 0.000 0.401 291 D N -1.889 118.528 120.400 0.029 0.000 2.078 291 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 291 D C 1.794 178.166 176.300 0.121 0.000 0.990 291 D CA 1.619 55.666 54.000 0.079 0.000 0.827 291 D CB -0.538 40.341 40.800 0.131 0.000 0.975 291 D HN 0.421 nan 8.370 nan 0.000 0.451 292 Y N 1.732 122.063 120.300 0.051 0.000 2.114 292 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 292 Y C 2.056 177.949 175.900 -0.012 0.000 1.165 292 Y CA 0.840 59.000 58.100 0.099 0.000 1.148 292 Y CB -0.694 37.846 38.460 0.134 0.000 0.972 292 Y HN -0.141 nan 8.280 nan 0.000 0.504 293 V N 0.513 120.209 119.914 -0.362 0.000 2.392 293 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 293 V C 2.405 178.245 176.094 -0.423 0.000 1.059 293 V CA 2.208 64.137 62.300 -0.618 0.000 1.051 293 V CB -0.879 30.518 31.823 -0.711 0.000 0.658 293 V HN 0.343 nan 8.190 nan 0.000 0.455 294 Q N 0.409 120.071 119.800 -0.230 0.000 2.050 294 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 294 Q C 2.355 178.265 176.000 -0.151 0.000 0.980 294 Q CA 1.777 57.481 55.803 -0.164 0.000 0.840 294 Q CB -0.326 28.373 28.738 -0.065 0.000 0.898 294 Q HN 0.530 nan 8.270 nan 0.000 0.424 295 R N -0.805 119.660 120.500 -0.058 0.000 2.120 295 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 295 R C 2.161 178.448 176.300 -0.023 0.000 1.123 295 R CA 1.277 57.396 56.100 0.032 0.000 0.975 295 R CB -0.291 30.135 30.300 0.209 0.000 0.866 295 R HN 0.170 nan 8.270 nan 0.000 0.446 296 V N 1.352 121.153 119.914 -0.189 0.000 2.239 296 V HA -0.251 3.869 4.120 -0.000 0.000 0.242 296 V C 2.437 178.318 176.094 -0.355 0.000 1.038 296 V CA 1.709 63.882 62.300 -0.211 0.000 1.002 296 V CB -0.633 30.983 31.823 -0.345 0.000 0.641 296 V HN 0.299 nan 8.190 nan 0.000 0.449 297 K N 0.585 120.491 120.400 -0.822 0.000 2.097 297 K HA -0.336 3.984 4.320 -0.000 0.000 0.214 297 K C 2.290 178.703 176.600 -0.312 0.000 1.052 297 K CA 2.559 58.261 56.287 -0.977 0.000 0.932 297 K CB -0.294 31.803 32.500 -0.671 0.000 0.716 297 K HN 0.406 nan 8.250 nan 0.000 0.455 298 R N 0.272 120.660 120.500 -0.187 0.000 2.177 298 R HA -0.162 4.178 4.340 -0.000 0.000 0.221 298 R C 2.385 178.671 176.300 -0.023 0.000 1.110 298 R CA 3.097 59.148 56.100 -0.082 0.000 0.875 298 R CB -1.147 29.099 30.300 -0.089 0.000 0.810 298 R HN 0.486 nan 8.270 nan 0.000 0.437 299 T N -1.211 113.328 114.554 -0.025 0.000 2.802 299 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 299 T C 1.966 176.769 174.700 0.171 0.000 1.062 299 T CA 1.723 63.830 62.100 0.011 0.000 1.133 299 T CB -0.720 68.166 68.868 0.030 0.000 0.852 299 T HN 0.411 nan 8.240 nan 0.000 0.485 300 H N 1.250 120.414 119.070 0.156 0.000 2.357 300 H HA -0.013 4.543 4.556 -0.000 0.000 0.301 300 H C 2.751 178.302 175.328 0.372 0.000 1.082 300 H CA 2.024 58.290 56.048 0.363 0.000 1.342 300 H CB 0.065 29.898 29.762 0.118 0.000 1.389 300 H HN 0.706 nan 8.280 nan 0.000 0.511 301 S N -0.856 115.007 115.700 0.273 0.000 2.506 301 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 301 S C 1.828 176.519 174.600 0.151 0.000 1.066 301 S CA -0.125 58.191 58.200 0.193 0.000 0.940 301 S CB 0.217 63.444 63.200 0.046 0.000 0.818 301 S HN 0.326 nan 8.310 nan 0.000 0.518 302 Q N 1.002 120.852 119.800 0.085 0.000 2.391 302 Q HA 0.436 4.776 4.340 -0.000 0.000 0.211 302 Q C 1.063 177.076 176.000 0.021 0.000 0.908 302 Q CA 0.319 56.148 55.803 0.043 0.000 0.920 302 Q CB 0.529 29.270 28.738 0.004 0.000 1.056 302 Q HN 0.725 nan 8.270 nan 0.000 0.523 303 G N -0.204 108.607 108.800 0.019 0.000 2.582 303 G HA2 0.175 4.135 3.960 -0.000 0.000 0.222 303 G HA3 0.175 4.135 3.960 -0.000 0.000 0.222 303 G C -0.099 174.725 174.900 -0.126 0.000 1.311 303 G CA -0.520 44.566 45.100 -0.024 0.000 0.915 303 G HN 0.750 nan 8.290 nan 0.000 0.528 304 G N -3.412 105.297 108.800 -0.151 0.000 2.353 304 G HA2 0.539 4.499 3.960 -0.000 0.000 0.424 304 G HA3 0.539 4.499 3.960 -0.000 0.000 0.424 304 G C 0.210 174.993 174.900 -0.195 0.000 1.320 304 G CA 0.412 45.341 45.100 -0.285 0.000 0.995 304 G HN 2.389 nan 8.290 nan 0.000 0.580 305 Y N -0.933 119.339 120.300 -0.047 0.000 4.538 305 Y HA -0.180 4.370 4.550 -0.000 0.000 0.225 305 Y C 2.252 178.114 175.900 -0.062 0.000 1.074 305 Y CA 2.164 60.230 58.100 -0.056 0.000 1.942 305 Y CB -1.386 37.028 38.460 -0.076 0.000 1.618 305 Y HN 2.643 nan 8.280 nan 0.000 0.642 306 G N -0.967 107.860 108.800 0.044 0.000 2.218 306 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 306 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 306 G C 0.128 175.022 174.900 -0.010 0.000 0.994 306 G CA 0.218 45.327 45.100 0.014 0.000 0.637 306 G HN 0.721 nan 8.290 nan 0.000 0.505 307 S N -0.585 115.100 115.700 -0.026 0.000 2.713 307 S HA 0.654 5.124 4.470 -0.000 0.000 0.283 307 S C 0.653 175.232 174.600 -0.035 0.000 1.161 307 S CA 0.018 58.191 58.200 -0.044 0.000 0.999 307 S CB 1.312 64.452 63.200 -0.099 0.000 1.039 307 S HN 0.305 nan 8.310 nan 0.000 0.548 308 Q N 1.519 121.305 119.800 -0.024 0.000 2.241 308 Q HA 0.293 4.633 4.340 -0.000 0.000 0.296 308 Q C 0.987 176.994 176.000 0.012 0.000 0.889 308 Q CA -0.137 55.663 55.803 -0.005 0.000 1.089 308 Q CB 0.370 29.110 28.738 0.003 0.000 1.195 308 Q HN 0.986 nan 8.270 nan 0.000 0.451 309 G N 0.862 109.673 108.800 0.017 0.000 2.595 309 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.382 309 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.382 309 G C -0.059 174.830 174.900 -0.018 0.000 1.327 309 G CA 0.212 45.355 45.100 0.071 0.000 0.916 309 G HN 0.580 nan 8.290 nan 0.000 0.547 310 Y N 0.660 121.125 120.300 0.275 0.000 2.458 310 Y HA 0.298 4.848 4.550 -0.000 0.000 0.256 310 Y C 1.535 177.602 175.900 0.278 0.000 1.159 310 Y CA 0.358 58.580 58.100 0.205 0.000 1.261 310 Y CB 0.359 38.867 38.460 0.080 0.000 1.119 310 Y HN 0.527 nan 8.280 nan 0.000 0.524 311 K N 0.744 121.377 120.400 0.388 0.000 3.156 311 K HA -0.260 4.060 4.320 -0.000 0.000 0.266 311 K C -1.110 175.704 176.600 0.357 0.000 0.966 311 K CA 0.711 57.168 56.287 0.284 0.000 0.719 311 K CB -2.151 30.457 32.500 0.180 0.000 1.333 311 K HN 0.555 nan 8.250 nan 0.000 0.468 312 Y N -2.445 117.968 120.300 0.188 0.000 2.665 312 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 312 Y C -0.428 175.571 175.900 0.166 0.000 1.085 312 Y CA -2.073 56.118 58.100 0.151 0.000 1.096 312 Y CB 1.047 39.592 38.460 0.141 0.000 1.301 312 Y HN -0.042 nan 8.280 nan 0.000 0.493 313 N N 1.612 120.276 118.700 -0.059 0.000 2.420 313 N HA 0.046 4.786 4.740 -0.000 0.000 0.249 313 N C -1.781 173.542 175.510 -0.312 0.000 1.033 313 N CA -0.258 52.705 53.050 -0.145 0.000 0.944 313 N CB 0.395 38.863 38.487 -0.033 0.000 1.113 313 N HN 0.847 nan 8.380 nan 0.000 0.502 314 W N 4.680 125.681 121.300 -0.498 0.000 2.485 314 W HA 0.171 4.831 4.660 -0.000 0.000 0.315 314 W C -0.247 176.151 176.519 -0.203 0.000 1.304 314 W CA -0.341 56.746 57.345 -0.431 0.000 1.345 314 W CB 0.333 29.582 29.460 -0.351 0.000 1.368 314 W HN 0.245 nan 8.180 nan 0.000 0.497 315 K N 6.099 126.106 120.400 -0.655 0.000 2.248 315 K HA 0.167 4.487 4.320 -0.000 0.000 0.281 315 K C 0.863 176.910 176.600 -0.922 0.000 1.054 315 K CA -0.279 55.686 56.287 -0.537 0.000 0.903 315 K CB 1.195 33.486 32.500 -0.348 0.000 1.077 315 K HN 0.660 nan 8.250 nan 0.000 0.474 316 L N 2.097 122.964 121.223 -0.592 0.000 2.093 316 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 316 L C 0.474 177.156 176.870 -0.314 0.000 1.085 316 L CA 1.641 56.191 54.840 -0.483 0.000 0.755 316 L CB 0.129 42.178 42.059 -0.016 0.000 0.904 316 L HN 0.721 nan 8.230 nan 0.000 0.435 317 D N -0.384 119.877 120.400 -0.232 0.000 2.221 317 D HA -0.247 4.392 4.640 -0.000 0.000 0.204 317 D C 1.929 178.131 176.300 -0.164 0.000 0.982 317 D CA 1.092 55.000 54.000 -0.153 0.000 0.857 317 D CB 0.152 40.877 40.800 -0.126 0.000 0.934 317 D HN 0.381 nan 8.370 nan 0.000 0.475 318 E N 0.640 120.685 120.200 -0.258 0.000 2.016 318 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 318 E C 1.948 178.482 176.600 -0.109 0.000 0.985 318 E CA 1.324 57.597 56.400 -0.211 0.000 0.802 318 E CB -0.455 29.065 29.700 -0.301 0.000 0.762 318 E HN 0.131 nan 8.360 nan 0.000 0.448 319 A N 1.127 123.837 122.820 -0.183 0.000 1.986 319 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 319 A C 2.066 179.721 177.584 0.119 0.000 1.171 319 A CA 1.577 53.652 52.037 0.064 0.000 0.640 319 A CB -0.593 18.542 19.000 0.225 0.000 0.811 319 A HN 0.144 nan 8.150 nan 0.000 0.451 320 R N 0.442 120.962 120.500 0.033 0.000 2.193 320 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 320 R C 0.140 176.493 176.300 0.088 0.000 1.110 320 R CA 0.508 56.639 56.100 0.052 0.000 0.988 320 R CB -0.497 29.805 30.300 0.003 0.000 0.871 320 R HN 0.509 nan 8.270 nan 0.000 0.458 321 K N 2.554 123.018 120.400 0.106 0.000 2.430 321 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 321 K C -0.068 176.678 176.600 0.243 0.000 1.063 321 K CA 0.113 56.506 56.287 0.177 0.000 1.071 321 K CB 0.160 32.787 32.500 0.212 0.000 0.899 321 K HN -0.031 nan 8.250 nan 0.000 0.473 322 N N 2.331 121.142 118.700 0.185 0.000 2.503 322 N HA 0.415 5.155 4.740 -0.000 0.000 0.267 322 N C -0.389 175.179 175.510 0.097 0.000 1.214 322 N CA -0.309 52.814 53.050 0.122 0.000 0.959 322 N CB 0.593 39.124 38.487 0.073 0.000 1.142 322 N HN 0.373 nan 8.380 nan 0.000 0.455 323 L N -2.409 118.784 121.223 -0.051 0.000 2.816 323 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 323 L C -1.481 175.257 176.870 -0.221 0.000 1.106 323 L CA -0.950 53.765 54.840 -0.209 0.000 0.973 323 L CB 1.008 42.750 42.059 -0.528 0.000 1.570 323 L HN 0.211 nan 8.230 nan 0.000 0.379 324 L N 1.848 122.903 121.223 -0.280 0.000 2.262 324 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 324 L C 0.259 176.993 176.870 -0.228 0.000 1.035 324 L CA -0.559 54.056 54.840 -0.374 0.000 0.820 324 L CB 1.194 42.852 42.059 -0.669 0.000 1.204 324 L HN 0.665 nan 8.230 nan 0.000 0.424 325 R N 1.499 121.910 120.500 -0.148 0.000 3.150 325 R HA -0.168 4.172 4.340 -0.000 0.000 0.279 325 R C 1.285 177.530 176.300 -0.092 0.000 0.742 325 R CA 0.882 56.918 56.100 -0.106 0.000 1.080 325 R CB 0.398 30.713 30.300 0.025 0.000 0.918 325 R HN 0.796 nan 8.270 nan 0.000 0.386 326 T N 0.767 115.139 114.554 -0.304 0.000 3.043 326 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 326 T C 0.036 174.653 174.700 -0.139 0.000 1.094 326 T CA 0.729 62.680 62.100 -0.249 0.000 1.127 326 T CB -0.180 68.492 68.868 -0.327 0.000 0.905 326 T HN 0.849 nan 8.240 nan 0.000 0.490 327 H N -1.834 117.237 119.070 0.002 0.000 3.064 327 H HA 0.489 5.045 4.556 -0.000 0.000 0.352 327 H C 0.593 175.924 175.328 0.005 0.000 1.260 327 H CA -0.678 55.401 56.048 0.051 0.000 1.160 327 H CB 0.436 30.265 29.762 0.111 0.000 1.879 327 H HN -0.031 nan 8.280 nan 0.000 0.544 328 T N -2.241 112.426 114.554 0.188 0.000 3.051 328 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 328 T C 1.227 175.945 174.700 0.031 0.000 1.127 328 T CA 1.324 63.471 62.100 0.079 0.000 1.107 328 T CB -0.728 68.154 68.868 0.022 0.000 0.898 328 T HN 0.644 nan 8.240 nan 0.000 0.517 329 T N 2.743 117.280 114.554 -0.028 0.000 2.803 329 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 329 T C 2.398 177.026 174.700 -0.120 0.000 1.052 329 T CA 1.642 63.627 62.100 -0.193 0.000 1.136 329 T CB -0.597 67.892 68.868 -0.633 0.000 0.864 329 T HN 0.805 nan 8.240 nan 0.000 0.467 330 S N 2.114 117.844 115.700 0.050 0.000 2.368 330 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 330 S C 2.460 177.064 174.600 0.006 0.000 1.030 330 S CA 1.035 59.278 58.200 0.072 0.000 0.999 330 S CB -0.749 62.512 63.200 0.102 0.000 0.844 330 S HN 0.517 nan 8.310 nan 0.000 0.459 331 A N 1.763 124.566 122.820 -0.028 0.000 1.917 331 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 331 A C 2.478 180.001 177.584 -0.102 0.000 1.182 331 A CA 2.112 54.094 52.037 -0.092 0.000 0.633 331 A CB -1.309 17.634 19.000 -0.094 0.000 0.819 331 A HN 0.598 nan 8.150 nan 0.000 0.448 332 S N -0.245 115.418 115.700 -0.061 0.000 2.383 332 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 332 S C 2.314 176.894 174.600 -0.034 0.000 1.026 332 S CA 1.049 59.237 58.200 -0.019 0.000 0.981 332 S CB -0.489 62.748 63.200 0.061 0.000 0.818 332 S HN 0.819 nan 8.310 nan 0.000 0.472 333 A N 2.688 125.474 122.820 -0.056 0.000 1.865 333 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 333 A C 2.195 179.867 177.584 0.146 0.000 1.191 333 A CA 1.306 53.364 52.037 0.036 0.000 0.623 333 A CB -0.536 18.553 19.000 0.147 0.000 0.826 333 A HN 0.323 nan 8.150 nan 0.000 0.444 334 R N -0.676 119.822 120.500 -0.003 0.000 2.103 334 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 334 R C 2.563 178.815 176.300 -0.079 0.000 1.132 334 R CA 1.576 57.528 56.100 -0.246 0.000 0.925 334 R CB -1.192 28.850 30.300 -0.429 0.000 0.842 334 R HN 0.532 nan 8.270 nan 0.000 0.430 335 A N 1.578 124.325 122.820 -0.121 0.000 1.896 335 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 335 A C 2.439 180.058 177.584 0.057 0.000 1.206 335 A CA 1.760 53.714 52.037 -0.138 0.000 0.647 335 A CB -0.868 17.962 19.000 -0.283 0.000 0.828 335 A HN 0.259 nan 8.150 nan 0.000 0.455 336 L N -2.598 118.702 121.223 0.128 0.000 2.046 336 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 336 L C 2.601 179.539 176.870 0.113 0.000 1.077 336 L CA 1.894 56.834 54.840 0.166 0.000 0.747 336 L CB -0.644 41.485 42.059 0.116 0.000 0.896 336 L HN 0.627 nan 8.230 nan 0.000 0.432 337 Y N 0.825 121.125 120.300 -0.000 0.000 2.128 337 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 337 Y C 2.845 178.727 175.900 -0.031 0.000 1.154 337 Y CA 1.623 59.688 58.100 -0.058 0.000 1.149 337 Y CB -0.150 38.302 38.460 -0.013 0.000 0.976 337 Y HN -0.042 nan 8.280 nan 0.000 0.505 338 R N -0.334 120.225 120.500 0.097 0.000 2.094 338 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 338 R C 2.224 178.495 176.300 -0.049 0.000 1.137 338 R CA 1.834 57.939 56.100 0.008 0.000 0.943 338 R CB -0.818 29.485 30.300 0.006 0.000 0.850 338 R HN 0.438 nan 8.270 nan 0.000 0.433 339 L N 0.687 121.925 121.223 0.026 0.000 2.043 339 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 339 L C 2.119 179.005 176.870 0.026 0.000 1.075 339 L CA 2.147 57.025 54.840 0.064 0.000 0.752 339 L CB -0.639 41.526 42.059 0.176 0.000 0.891 339 L HN 0.169 nan 8.230 nan 0.000 0.432 340 A N -1.305 121.488 122.820 -0.045 0.000 2.125 340 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 340 A C 1.981 179.483 177.584 -0.136 0.000 1.156 340 A CA 1.457 53.442 52.037 -0.087 0.000 0.671 340 A CB -0.431 18.442 19.000 -0.211 0.000 0.794 340 A HN 0.657 nan 8.150 nan 0.000 0.459 341 Q N 0.119 119.809 119.800 -0.184 0.000 2.424 341 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 341 Q C 0.064 176.029 176.000 -0.059 0.000 0.933 341 Q CA 0.319 56.035 55.803 -0.145 0.000 0.929 341 Q CB -0.095 28.541 28.738 -0.171 0.000 1.037 341 Q HN 0.588 nan 8.270 nan 0.000 0.511 342 K N 1.902 122.282 120.400 -0.033 0.000 2.451 342 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 342 K C 1.121 177.719 176.600 -0.003 0.000 1.020 342 K CA -0.105 56.169 56.287 -0.020 0.000 1.008 342 K CB 0.722 33.202 32.500 -0.034 0.000 0.917 342 K HN -0.095 nan 8.250 nan 0.000 0.478 343 K N 1.883 122.278 120.400 -0.007 0.000 1.974 343 K HA -0.188 4.132 4.320 -0.000 0.000 0.233 343 K C -1.171 175.442 176.600 0.021 0.000 1.017 343 K CA 1.690 57.979 56.287 0.003 0.000 1.030 343 K CB -1.708 30.791 32.500 -0.002 0.000 0.728 343 K HN 0.627 nan 8.250 nan 0.000 0.455 344 P HA 0.198 nan 4.420 nan 0.000 0.296 344 P C -0.676 176.667 177.300 0.071 0.000 1.310 344 P CA -0.782 62.351 63.100 0.055 0.000 0.900 344 P CB 0.809 32.531 31.700 0.036 0.000 1.111 345 F N 1.498 121.449 119.950 0.003 0.000 2.506 345 F HA 0.372 4.899 4.527 -0.000 0.000 0.351 345 F C 0.163 175.944 175.800 -0.033 0.000 1.136 345 F CA 0.888 58.884 58.000 -0.007 0.000 1.298 345 F CB 0.789 39.808 39.000 0.032 0.000 1.145 345 F HN 0.297 nan 8.300 nan 0.000 0.593 346 T N 7.729 121.525 114.554 -1.263 0.000 3.011 346 T HA 0.391 4.741 4.350 -0.000 0.000 0.303 346 T C -2.876 170.999 174.700 -1.375 0.000 0.997 346 T CA -1.900 59.605 62.100 -0.991 0.000 1.007 346 T CB 1.076 69.661 68.868 -0.471 0.000 1.017 346 T HN 0.518 nan 8.240 nan 0.000 0.443 347 P HA 0.272 nan 4.420 nan 0.000 0.266 347 P C -0.420 176.621 177.300 -0.431 0.000 1.193 347 P CA -0.068 62.714 63.100 -0.530 0.000 0.770 347 P CB 0.718 32.254 31.700 -0.274 0.000 0.836 348 V N -1.384 118.310 119.914 -0.367 0.000 3.203 348 V HA 0.693 4.813 4.120 -0.000 0.000 0.305 348 V C -1.125 174.681 176.094 -0.481 0.000 1.361 348 V CA -1.064 60.953 62.300 -0.473 0.000 1.066 348 V CB 2.254 33.633 31.823 -0.739 0.000 1.085 348 V HN 0.405 nan 8.190 nan 0.000 0.456 349 K N 0.967 121.037 120.400 -0.550 0.000 2.687 349 K HA 0.611 4.931 4.320 -0.000 0.000 0.249 349 K C -2.183 174.370 176.600 -0.079 0.000 0.994 349 K CA -0.367 55.622 56.287 -0.497 0.000 0.913 349 K CB 1.809 33.669 32.500 -1.068 0.000 1.202 349 K HN 0.682 nan 8.250 nan 0.000 0.460 350 Y N 1.978 122.427 120.300 0.248 0.000 2.528 350 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 350 Y C -0.068 175.990 175.900 0.263 0.000 1.093 350 Y CA -1.455 56.768 58.100 0.205 0.000 1.134 350 Y CB 1.153 39.639 38.460 0.043 0.000 1.253 350 Y HN 0.507 nan 8.280 nan 0.000 0.478 351 F N -1.051 118.915 119.950 0.027 0.000 2.693 351 F HA 0.818 5.345 4.527 -0.000 0.000 0.309 351 F C -1.359 174.213 175.800 -0.381 0.000 1.129 351 F CA -1.154 56.528 58.000 -0.530 0.000 0.948 351 F CB 1.806 39.966 39.000 -1.400 0.000 1.315 351 F HN 0.435 nan 8.300 nan 0.000 0.447 352 S N 2.039 117.470 115.700 -0.448 0.000 2.548 352 S HA 0.729 5.199 4.470 -0.000 0.000 0.278 352 S C -1.658 172.891 174.600 -0.084 0.000 1.150 352 S CA -0.815 57.165 58.200 -0.366 0.000 0.907 352 S CB 1.176 64.198 63.200 -0.298 0.000 1.108 352 S HN 0.884 nan 8.310 nan 0.000 0.459 353 I N 2.494 123.076 120.570 0.019 0.000 2.437 353 I HA 0.525 4.695 4.170 -0.000 0.000 0.279 353 I C -0.855 175.320 176.117 0.098 0.000 1.028 353 I CA -0.210 61.151 61.300 0.102 0.000 1.142 353 I CB 1.261 39.380 38.000 0.198 0.000 1.266 353 I HN 0.651 nan 8.210 nan 0.000 0.461 354 D N 4.874 125.318 120.400 0.073 0.000 2.566 354 D HA 0.439 5.079 4.640 -0.000 0.000 0.254 354 D C -0.732 175.540 176.300 -0.047 0.000 1.090 354 D CA -0.685 53.356 54.000 0.067 0.000 1.034 354 D CB 2.352 43.188 40.800 0.060 0.000 1.434 354 D HN 0.486 nan 8.370 nan 0.000 0.509 355 R N 0.018 120.386 120.500 -0.221 0.000 2.486 355 R HA 0.672 5.012 4.340 -0.000 0.000 0.286 355 R C -0.274 175.675 176.300 -0.585 0.000 0.999 355 R CA -0.675 55.056 56.100 -0.614 0.000 0.993 355 R CB 1.218 30.907 30.300 -1.018 0.000 1.084 355 R HN 0.202 nan 8.270 nan 0.000 0.487 356 V N -0.556 118.931 119.914 -0.712 0.000 3.145 356 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 356 V C -1.182 174.261 176.094 -1.085 0.000 1.238 356 V CA -1.127 60.840 62.300 -0.556 0.000 1.066 356 V CB 1.656 33.354 31.823 -0.209 0.000 1.144 356 V HN 0.733 nan 8.190 nan 0.000 0.465 357 F N 0.620 120.309 119.950 -0.435 0.000 2.902 357 F HA 0.706 5.233 4.527 -0.000 0.000 0.368 357 F C 0.152 175.844 175.800 -0.180 0.000 1.202 357 F CA -0.741 56.999 58.000 -0.433 0.000 1.109 357 F CB 1.259 39.934 39.000 -0.542 0.000 1.418 357 F HN 0.339 nan 8.300 nan 0.000 0.527 358 R N 1.123 121.563 120.500 -0.100 0.000 2.549 358 R HA 0.389 4.729 4.340 -0.000 0.000 0.267 358 R C -0.158 176.301 176.300 0.265 0.000 1.045 358 R CA -0.600 55.540 56.100 0.066 0.000 1.115 358 R CB 1.170 31.453 30.300 -0.027 0.000 1.121 358 R HN 0.735 nan 8.270 nan 0.000 0.543 359 N N 0.461 119.257 118.700 0.159 0.000 2.664 359 N HA 0.047 4.787 4.740 -0.000 0.000 0.287 359 N C -0.128 175.400 175.510 0.030 0.000 1.869 359 N CA 0.017 53.095 53.050 0.047 0.000 0.832 359 N CB 0.677 38.913 38.487 -0.418 0.000 1.293 359 N HN 0.454 nan 8.380 nan 0.000 0.498 360 E N -0.177 120.075 120.200 0.087 0.000 1.983 360 E HA -0.090 4.260 4.350 -0.000 0.000 0.208 360 E C -0.099 176.531 176.600 0.049 0.000 1.006 360 E CA 1.124 57.568 56.400 0.073 0.000 0.872 360 E CB 0.103 29.853 29.700 0.083 0.000 0.806 360 E HN 0.194 nan 8.360 nan 0.000 0.510 361 T N -0.322 114.268 114.554 0.059 0.000 2.900 361 T HA 0.175 4.525 4.350 -0.000 0.000 0.303 361 T C 0.062 174.809 174.700 0.078 0.000 1.142 361 T CA -0.731 61.399 62.100 0.050 0.000 1.007 361 T CB 1.908 70.795 68.868 0.032 0.000 1.156 361 T HN 0.081 nan 8.240 nan 0.000 0.490 362 L N 2.440 123.705 121.223 0.070 0.000 2.661 362 L HA -0.010 4.330 4.340 -0.000 0.000 0.236 362 L C 0.700 177.628 176.870 0.097 0.000 1.176 362 L CA 0.997 55.889 54.840 0.086 0.000 0.836 362 L CB -0.982 41.118 42.059 0.069 0.000 0.960 362 L HN 0.666 nan 8.230 nan 0.000 0.455 363 D N -0.638 119.827 120.400 0.108 0.000 2.357 363 D HA -0.040 4.600 4.640 -0.000 0.000 0.265 363 D C 1.416 177.800 176.300 0.140 0.000 1.334 363 D CA 0.656 54.731 54.000 0.125 0.000 0.984 363 D CB 0.772 41.667 40.800 0.158 0.000 1.077 363 D HN 0.256 nan 8.370 nan 0.000 0.514 364 A N 3.808 126.689 122.820 0.102 0.000 2.117 364 A HA -0.327 3.993 4.320 -0.000 0.000 0.224 364 A C 2.285 179.910 177.584 0.068 0.000 1.167 364 A CA 2.514 54.604 52.037 0.088 0.000 0.664 364 A CB -1.031 18.009 19.000 0.068 0.000 0.811 364 A HN 0.757 nan 8.150 nan 0.000 0.470 365 T N -2.135 112.452 114.554 0.056 0.000 2.652 365 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 365 T C 0.756 175.334 174.700 -0.202 0.000 1.039 365 T CA 1.605 63.662 62.100 -0.071 0.000 1.153 365 T CB -0.656 68.159 68.868 -0.088 0.000 0.863 365 T HN 0.625 nan 8.240 nan 0.000 0.428 366 H N 2.253 121.379 119.070 0.093 0.000 2.787 366 H HA 0.550 5.106 4.556 -0.000 0.000 0.275 366 H C -0.370 175.044 175.328 0.143 0.000 1.183 366 H CA -1.165 54.958 56.048 0.125 0.000 1.290 366 H CB -0.318 29.520 29.762 0.128 0.000 1.438 366 H HN 0.131 nan 8.280 nan 0.000 0.487 367 L N 0.794 122.131 121.223 0.191 0.000 2.715 367 L HA -0.223 4.117 4.340 -0.000 0.000 0.317 367 L C 1.540 178.478 176.870 0.113 0.000 1.263 367 L CA 0.929 55.858 54.840 0.148 0.000 0.860 367 L CB 0.080 42.242 42.059 0.172 0.000 1.103 367 L HN 0.751 nan 8.230 nan 0.000 0.522 368 A N 1.826 124.666 122.820 0.035 0.000 2.081 368 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 368 A C 0.556 178.002 177.584 -0.229 0.000 1.158 368 A CA 0.875 52.925 52.037 0.022 0.000 0.724 368 A CB -0.363 18.693 19.000 0.093 0.000 0.826 368 A HN 0.822 nan 8.150 nan 0.000 0.463 369 E N -0.682 119.310 120.200 -0.347 0.000 2.290 369 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 369 E C -1.125 175.198 176.600 -0.461 0.000 0.889 369 E CA -0.943 55.045 56.400 -0.687 0.000 0.760 369 E CB 1.395 30.584 29.700 -0.851 0.000 1.206 369 E HN 0.257 nan 8.360 nan 0.000 0.419 370 F N -1.194 118.551 119.950 -0.342 0.000 2.692 370 F HA 0.584 5.111 4.527 -0.000 0.000 0.320 370 F C -0.928 174.679 175.800 -0.322 0.000 1.123 370 F CA -1.562 56.315 58.000 -0.205 0.000 0.961 370 F CB 0.578 39.547 39.000 -0.051 0.000 1.383 370 F HN 0.362 nan 8.300 nan 0.000 0.483 371 H N 0.459 119.636 119.070 0.178 0.000 2.517 371 H HA 0.456 5.012 4.556 -0.000 0.000 0.317 371 H C -0.814 174.562 175.328 0.081 0.000 1.080 371 H CA -0.426 55.662 56.048 0.068 0.000 1.301 371 H CB 1.322 31.086 29.762 0.003 0.000 1.425 371 H HN 0.638 nan 8.280 nan 0.000 0.471 372 Q N 4.142 124.034 119.800 0.153 0.000 2.331 372 Q HA 0.391 4.731 4.340 -0.000 0.000 0.267 372 Q C -0.935 175.098 176.000 0.056 0.000 1.006 372 Q CA -0.990 54.874 55.803 0.102 0.000 0.818 372 Q CB 1.464 30.301 28.738 0.164 0.000 1.276 372 Q HN 0.802 nan 8.270 nan 0.000 0.450 373 I N 0.910 121.491 120.570 0.018 0.000 2.392 373 I HA 0.647 4.817 4.170 -0.000 0.000 0.295 373 I C -1.132 174.953 176.117 -0.054 0.000 0.985 373 I CA -0.450 60.863 61.300 0.022 0.000 1.221 373 I CB 1.763 39.815 38.000 0.087 0.000 1.366 373 I HN 0.752 nan 8.210 nan 0.000 0.467 374 E N 4.247 124.351 120.200 -0.160 0.000 2.314 374 E HA 0.709 5.059 4.350 -0.000 0.000 0.272 374 E C -1.239 175.019 176.600 -0.570 0.000 0.884 374 E CA -0.938 55.271 56.400 -0.318 0.000 0.753 374 E CB 2.175 31.774 29.700 -0.168 0.000 1.213 374 E HN 0.974 nan 8.360 nan 0.000 0.432 375 G N 1.641 109.871 108.800 -0.951 0.000 2.513 375 G HA2 0.567 4.527 3.960 -0.000 0.000 0.317 375 G HA3 0.567 4.527 3.960 -0.000 0.000 0.317 375 G C -1.506 173.127 174.900 -0.445 0.000 1.277 375 G CA -0.539 43.934 45.100 -1.044 0.000 0.955 375 G HN 0.427 nan 8.290 nan 0.000 0.484 376 V N 2.160 122.151 119.914 0.128 0.000 2.760 376 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 376 V C -1.302 175.025 176.094 0.389 0.000 1.077 376 V CA -0.591 61.884 62.300 0.291 0.000 0.910 376 V CB 2.052 34.052 31.823 0.296 0.000 1.008 376 V HN 0.619 nan 8.190 nan 0.000 0.424 377 V N 5.753 125.848 119.914 0.302 0.000 2.531 377 V HA 0.896 5.016 4.120 -0.000 0.000 0.301 377 V C 0.139 176.288 176.094 0.091 0.000 1.034 377 V CA 0.066 62.451 62.300 0.141 0.000 0.865 377 V CB 1.660 33.591 31.823 0.181 0.000 0.995 377 V HN 1.280 nan 8.190 nan 0.000 0.424 378 A N 3.439 126.273 122.820 0.024 0.000 2.340 378 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 378 A C -0.879 176.792 177.584 0.145 0.000 1.195 378 A CA -0.290 51.814 52.037 0.112 0.000 0.769 378 A CB 1.126 20.230 19.000 0.174 0.000 1.163 378 A HN 0.750 nan 8.150 nan 0.000 0.472 379 D N -0.011 120.453 120.400 0.107 0.000 2.895 379 D HA 0.344 4.984 4.640 -0.000 0.000 0.320 379 D C -0.880 175.463 176.300 0.071 0.000 1.249 379 D CA -0.370 53.667 54.000 0.062 0.000 0.997 379 D CB 0.902 41.680 40.800 -0.036 0.000 1.430 379 D HN 0.647 nan 8.370 nan 0.000 0.558 380 H N -0.701 118.405 119.070 0.060 0.000 2.517 380 H HA 0.476 5.032 4.556 -0.000 0.000 0.317 380 H C 0.600 175.941 175.328 0.022 0.000 1.080 380 H CA -0.066 55.988 56.048 0.010 0.000 1.301 380 H CB 1.307 31.085 29.762 0.026 0.000 1.425 380 H HN 0.582 nan 8.280 nan 0.000 0.471 381 G N 3.861 112.747 108.800 0.143 0.000 2.295 381 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 381 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 381 G C -0.035 174.976 174.900 0.185 0.000 1.055 381 G CA -0.239 44.932 45.100 0.120 0.000 0.922 381 G HN 0.482 nan 8.290 nan 0.000 0.503 382 L N 0.841 122.173 121.223 0.180 0.000 2.380 382 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 382 L C 1.370 178.401 176.870 0.269 0.000 1.138 382 L CA 0.217 55.257 54.840 0.334 0.000 0.832 382 L CB 0.976 43.135 42.059 0.167 0.000 1.124 382 L HN 0.482 nan 8.230 nan 0.000 0.454 383 T N -0.690 114.018 114.554 0.257 0.000 2.949 383 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 383 T C 0.732 175.385 174.700 -0.077 0.000 1.034 383 T CA -0.884 61.176 62.100 -0.067 0.000 1.018 383 T CB 1.580 70.278 68.868 -0.283 0.000 1.135 383 T HN 0.406 nan 8.240 nan 0.000 0.532 384 L N 1.697 122.860 121.223 -0.101 0.000 2.079 384 L HA 0.139 4.479 4.340 -0.000 0.000 0.210 384 L C 2.496 179.259 176.870 -0.179 0.000 1.081 384 L CA 2.545 57.313 54.840 -0.120 0.000 0.752 384 L CB -1.259 40.724 42.059 -0.125 0.000 0.896 384 L HN 0.994 nan 8.230 nan 0.000 0.433 385 G N -2.039 106.633 108.800 -0.214 0.000 2.422 385 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 385 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 385 G C 1.349 176.155 174.900 -0.157 0.000 1.146 385 G CA 1.100 46.063 45.100 -0.228 0.000 0.769 385 G HN 0.608 nan 8.290 nan 0.000 0.547 386 H N -0.746 118.280 119.070 -0.075 0.000 2.321 386 H HA 0.028 4.584 4.556 -0.000 0.000 0.300 386 H C 2.503 177.788 175.328 -0.070 0.000 1.087 386 H CA 0.718 56.737 56.048 -0.048 0.000 1.319 386 H CB -0.002 29.750 29.762 -0.017 0.000 1.379 386 H HN 0.133 nan 8.280 nan 0.000 0.501 387 L N 0.731 121.981 121.223 0.046 0.000 2.043 387 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 387 L C 2.020 178.802 176.870 -0.147 0.000 1.075 387 L CA 1.829 56.646 54.840 -0.038 0.000 0.752 387 L CB -0.617 41.409 42.059 -0.056 0.000 0.891 387 L HN 0.441 nan 8.230 nan 0.000 0.432 388 M N -0.789 118.661 119.600 -0.249 0.000 2.086 388 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 388 M C 2.161 178.415 176.300 -0.078 0.000 1.067 388 M CA 1.828 56.898 55.300 -0.384 0.000 1.116 388 M CB -0.864 31.345 32.600 -0.651 0.000 1.348 388 M HN 0.370 nan 8.290 nan 0.000 0.407 389 G N -0.233 108.545 108.800 -0.036 0.000 2.446 389 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 389 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 389 G C 1.445 176.358 174.900 0.022 0.000 1.168 389 G CA 1.159 46.279 45.100 0.033 0.000 0.771 389 G HN 0.324 nan 8.290 nan 0.000 0.551 390 V N 1.002 120.904 119.914 -0.020 0.000 2.287 390 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 390 V C 2.936 178.899 176.094 -0.218 0.000 1.053 390 V CA 1.629 63.880 62.300 -0.081 0.000 1.027 390 V CB -0.560 31.208 31.823 -0.092 0.000 0.646 390 V HN 0.348 nan 8.190 nan 0.000 0.447 391 L N -0.405 120.649 121.223 -0.282 0.000 2.043 391 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 391 L C 2.771 179.733 176.870 0.152 0.000 1.075 391 L CA 2.040 56.750 54.840 -0.216 0.000 0.752 391 L CB -0.573 41.516 42.059 0.049 0.000 0.891 391 L HN 0.298 nan 8.230 nan 0.000 0.432 392 R N 0.086 120.696 120.500 0.184 0.000 2.073 392 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 392 R C 2.205 178.583 176.300 0.129 0.000 1.134 392 R CA 1.657 57.880 56.100 0.205 0.000 0.952 392 R CB -0.029 30.374 30.300 0.172 0.000 0.850 392 R HN 0.173 nan 8.270 nan 0.000 0.433 393 E N -0.160 120.079 120.200 0.067 0.000 2.077 393 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 393 E C 1.500 178.092 176.600 -0.013 0.000 0.989 393 E CA 1.321 57.738 56.400 0.028 0.000 0.800 393 E CB -0.320 29.399 29.700 0.032 0.000 0.746 393 E HN 0.359 nan 8.360 nan 0.000 0.452 394 F N -0.433 119.379 119.950 -0.230 0.000 2.051 394 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 394 F C 1.682 177.253 175.800 -0.382 0.000 1.122 394 F CA 1.493 59.258 58.000 -0.392 0.000 1.201 394 F CB -0.443 38.188 39.000 -0.615 0.000 0.978 394 F HN 0.021 nan 8.300 nan 0.000 0.472 395 F N 0.137 120.180 119.950 0.154 0.000 2.641 395 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 395 F C 2.227 177.980 175.800 -0.077 0.000 1.146 395 F CA 1.250 59.279 58.000 0.048 0.000 1.464 395 F CB -0.687 38.396 39.000 0.137 0.000 1.101 395 F HN -0.032 nan 8.300 nan 0.000 0.585 396 T N -0.910 113.659 114.554 0.025 0.000 2.937 396 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 396 T C 1.675 176.308 174.700 -0.111 0.000 1.051 396 T CA 0.719 62.809 62.100 -0.018 0.000 1.141 396 T CB -0.045 68.817 68.868 -0.010 0.000 0.879 396 T HN 0.175 nan 8.240 nan 0.000 0.459 397 K N 0.664 120.930 120.400 -0.223 0.000 2.525 397 K HA 0.163 4.483 4.320 -0.000 0.000 0.192 397 K C 0.757 177.140 176.600 -0.362 0.000 1.029 397 K CA 0.273 56.386 56.287 -0.289 0.000 1.029 397 K CB 0.105 32.385 32.500 -0.367 0.000 0.814 397 K HN 0.129 nan 8.250 nan 0.000 0.503 398 L N -0.468 120.568 121.223 -0.311 0.000 2.766 398 L HA 0.241 4.581 4.340 -0.000 0.000 0.242 398 L C 0.405 177.228 176.870 -0.078 0.000 1.136 398 L CA 0.388 55.068 54.840 -0.267 0.000 0.933 398 L CB 0.685 42.604 42.059 -0.234 0.000 1.241 398 L HN 0.275 nan 8.230 nan 0.000 0.522 399 G N 1.296 110.059 108.800 -0.063 0.000 2.417 399 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.291 399 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.291 399 G C -0.209 174.707 174.900 0.027 0.000 1.094 399 G CA 0.341 45.429 45.100 -0.019 0.000 1.146 399 G HN 0.232 nan 8.290 nan 0.000 0.519 400 I N -0.399 120.185 120.570 0.023 0.000 2.610 400 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 400 I C 0.699 176.801 176.117 -0.024 0.000 1.163 400 I CA -0.760 60.521 61.300 -0.032 0.000 1.044 400 I CB 2.253 40.249 38.000 -0.005 0.000 1.251 400 I HN 0.082 nan 8.210 nan 0.000 0.424 401 T N 1.123 115.633 114.554 -0.073 0.000 2.964 401 T HA 0.075 4.424 4.350 -0.000 0.000 0.250 401 T C 0.609 175.291 174.700 -0.030 0.000 0.982 401 T CA -0.048 62.033 62.100 -0.032 0.000 0.959 401 T CB 0.240 69.093 68.868 -0.026 0.000 1.141 401 T HN 0.417 nan 8.240 nan 0.000 0.494 402 Q N 2.173 121.927 119.800 -0.077 0.000 2.613 402 Q HA 0.270 4.610 4.340 -0.000 0.000 0.228 402 Q C -0.755 175.301 176.000 0.094 0.000 1.318 402 Q CA 0.337 56.137 55.803 -0.005 0.000 0.907 402 Q CB -0.452 28.194 28.738 -0.152 0.000 1.593 402 Q HN 0.499 nan 8.270 nan 0.000 0.559 403 L N 2.408 123.668 121.223 0.061 0.000 2.313 403 L HA 0.488 4.828 4.340 -0.000 0.000 0.283 403 L C 0.073 176.784 176.870 -0.265 0.000 1.013 403 L CA -0.373 54.392 54.840 -0.126 0.000 0.816 403 L CB 1.397 43.300 42.059 -0.261 0.000 1.236 403 L HN 0.264 nan 8.230 nan 0.000 0.419 404 R N 3.077 123.318 120.500 -0.432 0.000 2.574 404 R HA 0.515 4.855 4.340 -0.000 0.000 0.288 404 R C -1.458 174.397 176.300 -0.743 0.000 1.004 404 R CA -0.592 55.143 56.100 -0.608 0.000 0.895 404 R CB 2.208 32.003 30.300 -0.841 0.000 1.191 404 R HN 0.294 nan 8.270 nan 0.000 0.444 405 F N 1.784 121.579 119.950 -0.258 0.000 2.399 405 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 405 F C 0.502 176.075 175.800 -0.378 0.000 1.084 405 F CA -0.497 57.328 58.000 -0.292 0.000 1.053 405 F CB 1.256 40.152 39.000 -0.173 0.000 1.209 405 F HN 0.151 nan 8.300 nan 0.000 0.502 406 K N 2.671 122.922 120.400 -0.248 0.000 2.464 406 K HA 0.522 4.842 4.320 -0.000 0.000 0.253 406 K C -3.146 173.362 176.600 -0.153 0.000 0.933 406 K CA -2.027 54.084 56.287 -0.292 0.000 0.801 406 K CB 2.360 34.511 32.500 -0.582 0.000 1.271 406 K HN 0.175 nan 8.250 nan 0.000 0.430 407 P HA 0.165 nan 4.420 nan 0.000 0.269 407 P C -1.320 175.978 177.300 -0.004 0.000 1.215 407 P CA -0.087 62.994 63.100 -0.031 0.000 0.780 407 P CB 1.235 32.923 31.700 -0.020 0.000 0.898 408 A N 1.627 124.474 122.820 0.045 0.000 2.524 408 A HA 0.691 5.011 4.320 -0.000 0.000 0.303 408 A C -2.090 175.601 177.584 0.177 0.000 1.195 408 A CA -0.276 51.818 52.037 0.095 0.000 0.651 408 A CB 0.831 19.878 19.000 0.078 0.000 1.323 408 A HN 0.415 nan 8.150 nan 0.000 0.479 409 Y N 1.422 121.739 120.300 0.028 0.000 2.421 409 Y HA 0.677 5.227 4.550 -0.000 0.000 0.339 409 Y C -1.413 174.482 175.900 -0.009 0.000 0.996 409 Y CA -1.501 56.609 58.100 0.017 0.000 1.046 409 Y CB 1.828 40.304 38.460 0.027 0.000 1.226 409 Y HN 0.626 nan 8.280 nan 0.000 0.445 410 N N 7.459 125.688 118.700 -0.784 0.000 2.397 410 N HA 0.271 5.011 4.740 -0.000 0.000 0.291 410 N C -2.573 172.278 175.510 -1.099 0.000 1.065 410 N CA -1.716 50.787 53.050 -0.912 0.000 0.884 410 N CB 2.509 40.678 38.487 -0.531 0.000 1.551 410 N HN 0.323 nan 8.380 nan 0.000 0.487 411 P HA -0.125 nan 4.420 nan 0.000 0.217 411 P C 0.121 177.338 177.300 -0.139 0.000 1.148 411 P CA 1.489 64.270 63.100 -0.531 0.000 0.828 411 P CB -0.038 31.375 31.700 -0.478 0.000 0.783 412 Y N -1.628 118.731 120.300 0.098 0.000 2.801 412 Y HA 0.535 5.085 4.550 -0.000 0.000 0.318 412 Y C -0.223 175.858 175.900 0.302 0.000 1.073 412 Y CA -1.452 56.801 58.100 0.255 0.000 1.360 412 Y CB -1.291 37.323 38.460 0.256 0.000 1.220 412 Y HN -0.208 nan 8.280 nan 0.000 0.536 413 T N -3.004 111.707 114.554 0.262 0.000 3.172 413 T HA 0.292 4.642 4.350 -0.000 0.000 0.320 413 T C 0.206 174.999 174.700 0.154 0.000 1.085 413 T CA -0.816 61.418 62.100 0.224 0.000 1.052 413 T CB 2.036 70.989 68.868 0.142 0.000 1.107 413 T HN 0.410 nan 8.240 nan 0.000 0.458 414 E N 2.501 122.782 120.200 0.136 0.000 1.992 414 E HA 0.016 4.366 4.350 -0.000 0.000 0.202 414 E C -1.713 174.941 176.600 0.089 0.000 1.007 414 E CA 0.382 56.844 56.400 0.104 0.000 0.857 414 E CB -1.629 28.114 29.700 0.072 0.000 0.796 414 E HN 0.447 nan 8.360 nan 0.000 0.486 415 P HA 0.237 nan 4.420 nan 0.000 0.285 415 P C -1.353 175.973 177.300 0.043 0.000 1.269 415 P CA -0.388 62.737 63.100 0.042 0.000 0.844 415 P CB 1.796 33.501 31.700 0.008 0.000 1.094 416 S N 1.030 116.758 115.700 0.045 0.000 2.540 416 S HA 0.833 5.303 4.470 -0.000 0.000 0.275 416 S C -0.653 173.967 174.600 0.034 0.000 1.123 416 S CA -0.816 57.410 58.200 0.043 0.000 0.907 416 S CB 1.165 64.395 63.200 0.049 0.000 1.081 416 S HN 0.497 nan 8.310 nan 0.000 0.476 417 M N -0.020 119.602 119.600 0.037 0.000 2.484 417 M HA 0.695 5.175 4.480 -0.000 0.000 0.289 417 M C -1.456 174.881 176.300 0.063 0.000 1.206 417 M CA -0.635 54.681 55.300 0.027 0.000 0.892 417 M CB 1.854 34.457 32.600 0.006 0.000 1.712 417 M HN 0.434 nan 8.290 nan 0.000 0.462 418 E N 1.345 121.543 120.200 -0.003 0.000 2.242 418 E HA 0.630 4.980 4.350 -0.000 0.000 0.275 418 E C -1.205 175.347 176.600 -0.080 0.000 1.002 418 E CA -1.003 55.401 56.400 0.007 0.000 0.841 418 E CB 2.508 32.206 29.700 -0.003 0.000 1.109 418 E HN 0.558 nan 8.360 nan 0.000 0.394 419 V N 3.752 123.703 119.914 0.061 0.000 2.357 419 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 419 V C -0.456 175.703 176.094 0.108 0.000 1.018 419 V CA -0.636 61.650 62.300 -0.024 0.000 0.841 419 V CB 0.181 32.034 31.823 0.050 0.000 0.991 419 V HN 0.562 nan 8.190 nan 0.000 0.437 420 F N 1.925 121.771 119.950 -0.175 0.000 2.483 420 F HA 0.697 5.224 4.527 -0.000 0.000 0.329 420 F C 0.642 176.456 175.800 0.024 0.000 1.064 420 F CA -0.748 57.232 58.000 -0.033 0.000 0.986 420 F CB 2.239 41.254 39.000 0.025 0.000 1.218 420 F HN 0.497 nan 8.300 nan 0.000 0.484 421 S N 1.005 116.910 115.700 0.341 0.000 2.547 421 S HA 0.214 4.684 4.470 -0.000 0.000 0.281 421 S C -0.571 174.063 174.600 0.057 0.000 1.118 421 S CA -0.564 57.722 58.200 0.144 0.000 0.947 421 S CB 0.916 63.999 63.200 -0.195 0.000 1.053 421 S HN 0.682 nan 8.310 nan 0.000 0.482 422 Y N 4.416 124.378 120.300 -0.563 0.000 2.550 422 Y HA 0.092 4.642 4.550 -0.000 0.000 0.351 422 Y C 0.589 176.205 175.900 -0.473 0.000 1.160 422 Y CA -0.565 56.937 58.100 -0.997 0.000 1.337 422 Y CB -0.188 37.317 38.460 -1.592 0.000 1.196 422 Y HN 0.709 nan 8.280 nan 0.000 0.498 423 H N 2.702 121.708 119.070 -0.107 0.000 3.243 423 H HA -0.125 4.431 4.556 -0.000 0.000 0.267 423 H C 1.371 176.616 175.328 -0.138 0.000 0.875 423 H CA 0.759 56.736 56.048 -0.119 0.000 1.413 423 H CB 0.617 30.344 29.762 -0.057 0.000 1.459 423 H HN 0.595 nan 8.280 nan 0.000 0.536 424 Q N 3.691 123.413 119.800 -0.131 0.000 2.320 424 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 424 Q C 1.458 177.404 176.000 -0.091 0.000 0.910 424 Q CA 0.543 56.235 55.803 -0.186 0.000 0.946 424 Q CB -0.198 28.287 28.738 -0.422 0.000 1.062 424 Q HN 0.721 nan 8.270 nan 0.000 0.503 425 G N 1.264 110.033 108.800 -0.052 0.000 2.535 425 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 425 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 425 G C 1.204 176.080 174.900 -0.040 0.000 1.122 425 G CA 0.811 45.878 45.100 -0.054 0.000 0.769 425 G HN 0.426 nan 8.290 nan 0.000 0.549 426 L N -2.688 118.521 121.223 -0.024 0.000 2.840 426 L HA 0.398 4.738 4.340 -0.000 0.000 0.249 426 L C 0.310 177.186 176.870 0.010 0.000 1.119 426 L CA -0.366 54.470 54.840 -0.007 0.000 0.930 426 L CB 0.066 42.124 42.059 -0.001 0.000 1.295 426 L HN -0.108 nan 8.230 nan 0.000 0.534 427 K N 3.053 123.461 120.400 0.014 0.000 5.420 427 K HA -0.156 4.164 4.320 -0.000 0.000 0.407 427 K C -0.890 175.805 176.600 0.158 0.000 1.074 427 K CA 0.809 57.138 56.287 0.070 0.000 1.247 427 K CB -1.012 31.505 32.500 0.028 0.000 1.725 427 K HN 0.699 nan 8.250 nan 0.000 0.408 428 K N -1.201 119.346 120.400 0.244 0.000 4.175 428 K HA 0.168 4.488 4.320 -0.000 0.000 0.512 428 K C -1.370 175.119 176.600 -0.185 0.000 1.068 428 K CA -1.209 55.056 56.287 -0.038 0.000 0.906 428 K CB -0.012 32.491 32.500 0.005 0.000 1.553 428 K HN 0.039 nan 8.250 nan 0.000 0.640 429 W N 0.652 121.831 121.300 -0.201 0.000 2.183 429 W HA 0.573 5.233 4.660 -0.000 0.000 0.348 429 W C -0.247 176.110 176.519 -0.269 0.000 1.257 429 W CA -0.174 57.055 57.345 -0.194 0.000 1.324 429 W CB 1.341 30.678 29.460 -0.205 0.000 1.144 429 W HN 0.303 nan 8.180 nan 0.000 0.622 430 V N 1.132 121.029 119.914 -0.029 0.000 2.711 430 V HA 0.068 4.188 4.120 -0.000 0.000 0.304 430 V C -0.447 175.537 176.094 -0.183 0.000 1.097 430 V CA -1.464 60.727 62.300 -0.181 0.000 0.906 430 V CB 1.585 33.413 31.823 0.008 0.000 1.015 430 V HN 0.518 nan 8.190 nan 0.000 0.427 431 E N 2.607 122.610 120.200 -0.328 0.000 2.383 431 E HA 0.123 4.473 4.350 -0.000 0.000 0.257 431 E C 0.647 177.349 176.600 0.171 0.000 1.079 431 E CA 0.089 56.584 56.400 0.159 0.000 0.934 431 E CB 1.195 31.032 29.700 0.228 0.000 0.978 431 E HN 0.763 nan 8.360 nan 0.000 0.462 432 V N 1.644 121.669 119.914 0.184 0.000 3.483 432 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 432 V C 0.272 176.539 176.094 0.288 0.000 1.389 432 V CA 0.584 62.975 62.300 0.153 0.000 1.101 432 V CB 0.254 32.054 31.823 -0.039 0.000 0.971 432 V HN 0.587 nan 8.190 nan 0.000 0.434 433 G N 0.636 109.616 108.800 0.300 0.000 2.386 433 G HA2 0.187 4.147 3.960 -0.000 0.000 0.302 433 G HA3 0.187 4.147 3.960 -0.000 0.000 0.302 433 G C -1.924 173.173 174.900 0.328 0.000 1.629 433 G CA -0.475 44.860 45.100 0.393 0.000 0.917 433 G HN 0.341 nan 8.290 nan 0.000 0.676 434 N N -0.264 118.616 118.700 0.300 0.000 2.405 434 N HA 0.795 5.535 4.740 -0.000 0.000 0.299 434 N C -0.027 175.642 175.510 0.264 0.000 1.075 434 N CA 0.323 53.519 53.050 0.244 0.000 0.884 434 N CB 2.167 40.777 38.487 0.205 0.000 1.194 434 N HN 1.142 nan 8.380 nan 0.000 0.491 435 S N 1.017 116.845 115.700 0.213 0.000 2.656 435 S HA 0.903 5.373 4.470 -0.000 0.000 0.273 435 S C -0.288 174.378 174.600 0.109 0.000 1.168 435 S CA -0.360 57.961 58.200 0.202 0.000 0.817 435 S CB 1.613 64.957 63.200 0.239 0.000 1.146 435 S HN 0.761 nan 8.310 nan 0.000 0.475 436 G N -0.726 108.105 108.800 0.051 0.000 2.578 436 G HA2 0.563 4.523 3.960 -0.000 0.000 0.302 436 G HA3 0.563 4.523 3.960 -0.000 0.000 0.302 436 G C -1.778 173.080 174.900 -0.071 0.000 1.243 436 G CA -0.055 45.049 45.100 0.007 0.000 0.843 436 G HN 1.545 nan 8.290 nan 0.000 0.486 437 V N 1.101 120.985 119.914 -0.050 0.000 2.554 437 V HA 0.307 4.427 4.120 -0.000 0.000 0.258 437 V C -0.192 175.938 176.094 0.060 0.000 0.919 437 V CA -0.603 61.664 62.300 -0.056 0.000 0.910 437 V CB -0.232 31.597 31.823 0.010 0.000 1.100 437 V HN 0.653 nan 8.190 nan 0.000 0.491 438 F N 1.996 122.033 119.950 0.145 0.000 2.068 438 F HA -0.231 4.296 4.527 -0.000 0.000 0.455 438 F C 1.498 177.359 175.800 0.101 0.000 0.810 438 F CA 0.364 58.452 58.000 0.146 0.000 1.041 438 F CB 0.246 39.315 39.000 0.114 0.000 0.812 438 F HN 0.432 nan 8.300 nan 0.000 0.522 439 R N 6.223 126.915 120.500 0.321 0.000 2.694 439 R HA 0.030 4.370 4.340 -0.000 0.000 0.268 439 R C -1.313 175.015 176.300 0.047 0.000 1.061 439 R CA -1.104 55.083 56.100 0.145 0.000 1.133 439 R CB 0.013 30.383 30.300 0.117 0.000 1.020 439 R HN 0.358 nan 8.270 nan 0.000 0.475 440 P HA -0.173 nan 4.420 nan 0.000 0.221 440 P C 0.258 177.462 177.300 -0.161 0.000 1.150 440 P CA 1.254 64.309 63.100 -0.074 0.000 0.800 440 P CB 0.158 31.822 31.700 -0.061 0.000 0.787 441 E N -0.596 119.429 120.200 -0.291 0.000 2.516 441 E HA -0.097 4.253 4.350 -0.000 0.000 0.199 441 E C 1.853 178.227 176.600 -0.378 0.000 1.069 441 E CA 0.457 56.569 56.400 -0.481 0.000 0.876 441 E CB -0.577 28.399 29.700 -1.206 0.000 0.843 441 E HN 0.356 nan 8.360 nan 0.000 0.530 442 M N 0.301 119.798 119.600 -0.171 0.000 2.718 442 M HA 0.076 4.556 4.480 -0.000 0.000 0.259 442 M C 1.794 178.107 176.300 0.022 0.000 1.240 442 M CA 0.503 55.809 55.300 0.010 0.000 1.210 442 M CB 0.265 32.910 32.600 0.074 0.000 1.281 442 M HN 0.060 nan 8.290 nan 0.000 0.515 443 L N 0.588 121.796 121.223 -0.025 0.000 2.034 443 L HA -0.101 4.239 4.340 -0.000 0.000 0.203 443 L C 2.379 179.182 176.870 -0.112 0.000 1.074 443 L CA 0.907 55.726 54.840 -0.036 0.000 0.748 443 L CB -0.923 41.129 42.059 -0.012 0.000 0.905 443 L HN 0.321 nan 8.230 nan 0.000 0.439 444 L N 0.342 121.419 121.223 -0.243 0.000 2.021 444 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 444 L C -0.201 176.329 176.870 -0.565 0.000 1.074 444 L CA 1.537 56.078 54.840 -0.498 0.000 0.760 444 L CB -2.034 39.546 42.059 -0.798 0.000 0.889 444 L HN 0.288 nan 8.230 nan 0.000 0.433 445 P HA -0.166 nan 4.420 nan 0.000 0.226 445 P C 1.595 179.075 177.300 0.299 0.000 1.153 445 P CA 1.476 64.612 63.100 0.060 0.000 0.777 445 P CB 0.005 31.893 31.700 0.314 0.000 0.794 446 M N -1.624 118.080 119.600 0.173 0.000 2.394 446 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 446 M C 1.442 177.667 176.300 -0.126 0.000 1.073 446 M CA 1.593 56.887 55.300 -0.011 0.000 1.111 446 M CB -0.514 32.057 32.600 -0.048 0.000 1.401 446 M HN 0.109 nan 8.290 nan 0.000 0.448 447 G N 0.812 109.553 108.800 -0.098 0.000 2.175 447 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.182 447 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.182 447 G C -0.006 174.823 174.900 -0.118 0.000 1.003 447 G CA -0.604 44.430 45.100 -0.110 0.000 0.666 447 G HN 0.301 nan 8.290 nan 0.000 0.506 448 L N 2.420 123.568 121.223 -0.126 0.000 2.452 448 L HA 0.355 4.695 4.340 -0.000 0.000 0.267 448 L C -0.929 175.848 176.870 -0.156 0.000 1.188 448 L CA -1.597 53.170 54.840 -0.122 0.000 0.821 448 L CB 0.447 42.438 42.059 -0.113 0.000 1.102 448 L HN 0.047 nan 8.230 nan 0.000 0.470 449 P HA 0.048 nan 4.420 nan 0.000 0.272 449 P C -0.295 176.897 177.300 -0.180 0.000 1.223 449 P CA -0.260 62.738 63.100 -0.171 0.000 0.784 449 P CB 0.742 32.331 31.700 -0.184 0.000 0.923 450 E N 0.973 121.090 120.200 -0.138 0.000 2.268 450 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 450 E C 1.463 177.991 176.600 -0.121 0.000 0.995 450 E CA 0.761 57.090 56.400 -0.117 0.000 0.836 450 E CB -0.131 29.520 29.700 -0.081 0.000 0.763 450 E HN 0.544 nan 8.360 nan 0.000 0.491 451 N N 0.578 119.181 118.700 -0.161 0.000 2.467 451 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 451 N C 0.370 175.788 175.510 -0.153 0.000 1.106 451 N CA 0.236 53.173 53.050 -0.188 0.000 0.892 451 N CB 0.246 38.554 38.487 -0.298 0.000 0.969 451 N HN -0.098 nan 8.380 nan 0.000 0.454 452 V N 1.647 121.458 119.914 -0.172 0.000 2.481 452 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 452 V C 0.107 176.145 176.094 -0.093 0.000 1.042 452 V CA -0.615 61.584 62.300 -0.169 0.000 0.928 452 V CB 1.432 32.882 31.823 -0.622 0.000 0.986 452 V HN 0.457 nan 8.190 nan 0.000 0.462 453 S N 3.642 119.334 115.700 -0.013 0.000 2.536 453 S HA 0.808 5.278 4.470 -0.000 0.000 0.287 453 S C -0.913 173.734 174.600 0.078 0.000 1.101 453 S CA -0.769 57.452 58.200 0.035 0.000 0.950 453 S CB 1.869 65.097 63.200 0.047 0.000 1.056 453 S HN 1.040 nan 8.310 nan 0.000 0.481 454 V N 3.491 123.483 119.914 0.130 0.000 2.656 454 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 454 V C -0.674 175.468 176.094 0.081 0.000 1.051 454 V CA -1.101 61.298 62.300 0.165 0.000 0.893 454 V CB 1.099 33.100 31.823 0.297 0.000 0.999 454 V HN 1.094 nan 8.190 nan 0.000 0.426 455 I N 4.060 124.653 120.570 0.038 0.000 2.750 455 I HA 1.065 5.235 4.170 -0.000 0.000 0.308 455 I C -0.179 175.907 176.117 -0.052 0.000 1.016 455 I CA -0.659 60.614 61.300 -0.046 0.000 1.098 455 I CB 1.933 39.969 38.000 0.060 0.000 1.279 455 I HN 0.989 nan 8.210 nan 0.000 0.454 456 A N 3.281 126.031 122.820 -0.117 0.000 2.610 456 A HA 0.828 5.148 4.320 -0.000 0.000 0.291 456 A C -2.026 175.686 177.584 0.213 0.000 1.086 456 A CA -0.543 51.502 52.037 0.013 0.000 0.677 456 A CB 1.265 20.079 19.000 -0.310 0.000 1.278 456 A HN 1.157 nan 8.150 nan 0.000 0.414 457 W N -0.104 121.178 121.300 -0.029 0.000 3.074 457 W HA 0.788 5.448 4.660 -0.000 0.000 0.332 457 W C -0.307 176.225 176.519 0.022 0.000 1.253 457 W CA -0.337 57.008 57.345 0.000 0.000 1.180 457 W CB 0.824 30.273 29.460 -0.019 0.000 1.445 457 W HN 1.603 nan 8.180 nan 0.000 0.573 458 G N 1.111 109.995 108.800 0.140 0.000 2.646 458 G HA2 0.822 4.782 3.960 -0.000 0.000 0.291 458 G HA3 0.822 4.782 3.960 -0.000 0.000 0.291 458 G C -2.056 172.954 174.900 0.183 0.000 1.445 458 G CA -0.461 44.646 45.100 0.013 0.000 0.814 458 G HN 1.376 nan 8.290 nan 0.000 0.495 459 L N -1.830 119.472 121.223 0.132 0.000 2.933 459 L HA 0.918 5.258 4.340 -0.000 0.000 0.271 459 L C 0.001 176.896 176.870 0.042 0.000 1.071 459 L CA -1.295 53.637 54.840 0.154 0.000 0.938 459 L CB 1.037 43.273 42.059 0.295 0.000 1.534 459 L HN 0.962 nan 8.230 nan 0.000 0.396 460 S N -0.028 115.668 115.700 -0.008 0.000 2.525 460 S HA 0.529 4.999 4.470 -0.000 0.000 0.290 460 S C 0.709 175.251 174.600 -0.097 0.000 1.152 460 S CA -0.755 57.388 58.200 -0.095 0.000 1.072 460 S CB 1.343 64.392 63.200 -0.252 0.000 1.027 460 S HN 0.783 nan 8.310 nan 0.000 0.500 461 L N 1.571 122.736 121.223 -0.096 0.000 2.191 461 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 461 L C 2.263 179.115 176.870 -0.029 0.000 1.103 461 L CA 1.799 56.559 54.840 -0.133 0.000 0.769 461 L CB -1.147 40.879 42.059 -0.055 0.000 0.908 461 L HN 0.828 nan 8.230 nan 0.000 0.438 462 E N -0.113 120.085 120.200 -0.003 0.000 2.006 462 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 462 E C 2.077 178.699 176.600 0.037 0.000 0.993 462 E CA 0.648 57.064 56.400 0.027 0.000 0.808 462 E CB -0.466 29.245 29.700 0.019 0.000 0.764 462 E HN 0.436 nan 8.360 nan 0.000 0.449 463 R N 0.845 121.352 120.500 0.011 0.000 2.162 463 R HA -0.176 4.164 4.340 -0.000 0.000 0.245 463 R C -0.046 176.304 176.300 0.083 0.000 1.129 463 R CA 2.616 58.741 56.100 0.042 0.000 0.940 463 R CB -1.515 28.813 30.300 0.047 0.000 0.875 463 R HN 0.274 nan 8.270 nan 0.000 0.437 464 P HA -0.158 nan 4.420 nan 0.000 0.215 464 P C 1.391 178.789 177.300 0.163 0.000 1.157 464 P CA 1.685 64.891 63.100 0.176 0.000 0.859 464 P CB -0.265 31.617 31.700 0.305 0.000 0.786 465 T N -1.392 113.274 114.554 0.187 0.000 2.803 465 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 465 T C 1.985 176.832 174.700 0.244 0.000 1.052 465 T CA 1.257 63.508 62.100 0.251 0.000 1.136 465 T CB -0.813 68.199 68.868 0.240 0.000 0.864 465 T HN -0.073 nan 8.240 nan 0.000 0.467 466 M N -0.574 119.115 119.600 0.149 0.000 2.394 466 M HA 0.157 4.637 4.480 -0.000 0.000 0.264 466 M C 1.766 178.118 176.300 0.088 0.000 1.073 466 M CA 1.253 56.620 55.300 0.111 0.000 1.111 466 M CB -0.043 32.598 32.600 0.069 0.000 1.401 466 M HN 0.355 nan 8.290 nan 0.000 0.448 467 I N -0.836 119.774 120.570 0.068 0.000 2.585 467 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 467 I C 2.154 178.263 176.117 -0.014 0.000 1.129 467 I CA 0.383 61.685 61.300 0.003 0.000 1.455 467 I CB -0.225 37.748 38.000 -0.044 0.000 1.111 467 I HN 0.078 nan 8.210 nan 0.000 0.433 468 K N 0.721 121.125 120.400 0.007 0.000 2.026 468 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 468 K C 0.310 176.809 176.600 -0.168 0.000 1.048 468 K CA 1.352 57.578 56.287 -0.103 0.000 0.929 468 K CB -0.411 32.004 32.500 -0.142 0.000 0.713 468 K HN 0.177 nan 8.250 nan 0.000 0.439 469 Y N -0.482 119.823 120.300 0.008 0.000 2.374 469 Y HA 0.228 4.778 4.550 -0.000 0.000 0.322 469 Y C 1.967 177.861 175.900 -0.009 0.000 1.275 469 Y CA -0.119 57.980 58.100 -0.001 0.000 1.307 469 Y CB 0.588 39.050 38.460 0.002 0.000 1.282 469 Y HN 0.085 nan 8.280 nan 0.000 0.509 470 G N 1.431 110.323 108.800 0.155 0.000 2.547 470 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.221 470 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.221 470 G C 0.463 175.401 174.900 0.062 0.000 1.140 470 G CA 0.465 45.609 45.100 0.073 0.000 0.760 470 G HN 0.539 nan 8.290 nan 0.000 0.583 471 I N 1.061 121.677 120.570 0.076 0.000 3.442 471 I HA -0.211 3.959 4.170 -0.000 0.000 0.358 471 I C 1.328 177.466 176.117 0.035 0.000 1.163 471 I CA 0.949 62.277 61.300 0.046 0.000 1.629 471 I CB -0.067 37.962 38.000 0.049 0.000 1.237 471 I HN 0.345 nan 8.210 nan 0.000 0.453 472 N N 3.714 122.425 118.700 0.018 0.000 2.332 472 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 472 N C 0.259 175.772 175.510 0.004 0.000 1.117 472 N CA -0.027 53.030 53.050 0.011 0.000 0.883 472 N CB 0.286 38.776 38.487 0.005 0.000 1.089 472 N HN 0.655 nan 8.380 nan 0.000 0.480 473 N N 1.125 119.825 118.700 0.001 0.000 2.448 473 N HA 0.152 4.892 4.740 -0.000 0.000 0.279 473 N C 0.389 175.901 175.510 0.004 0.000 1.025 473 N CA -0.346 52.699 53.050 -0.009 0.000 0.898 473 N CB 1.347 39.825 38.487 -0.015 0.000 1.303 473 N HN -0.000 nan 8.380 nan 0.000 0.495 474 I N 2.597 123.173 120.570 0.011 0.000 2.546 474 I HA 0.025 4.195 4.170 -0.000 0.000 0.255 474 I C 2.052 178.194 176.117 0.042 0.000 1.163 474 I CA 0.579 61.900 61.300 0.035 0.000 1.457 474 I CB -0.265 37.766 38.000 0.052 0.000 1.092 474 I HN 0.346 nan 8.210 nan 0.000 0.434 475 R N 1.128 121.644 120.500 0.027 0.000 2.377 475 R HA -0.150 4.189 4.340 -0.000 0.000 0.207 475 R C 1.734 178.056 176.300 0.037 0.000 1.075 475 R CA 0.656 56.779 56.100 0.038 0.000 1.035 475 R CB -0.612 29.701 30.300 0.021 0.000 0.857 475 R HN 0.508 nan 8.270 nan 0.000 0.475 476 E N 0.634 120.849 120.200 0.024 0.000 2.442 476 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 476 E C 0.191 176.800 176.600 0.015 0.000 1.030 476 E CA 0.539 56.945 56.400 0.011 0.000 0.869 476 E CB 0.302 29.999 29.700 -0.005 0.000 0.857 476 E HN 0.184 nan 8.360 nan 0.000 0.505 477 L N -2.303 118.948 121.223 0.047 0.000 3.449 477 L HA 0.429 4.769 4.340 -0.000 0.000 0.347 477 L C -0.943 176.063 176.870 0.227 0.000 1.333 477 L CA -0.688 54.199 54.840 0.079 0.000 0.905 477 L CB 0.537 42.578 42.059 -0.030 0.000 1.348 477 L HN -0.172 nan 8.230 nan 0.000 0.611 478 V N 0.455 120.461 119.914 0.153 0.000 2.516 478 V HA 0.954 5.074 4.120 -0.000 0.000 0.271 478 V C 0.545 176.698 176.094 0.098 0.000 0.992 478 V CA 0.160 62.531 62.300 0.117 0.000 0.857 478 V CB 0.707 32.579 31.823 0.082 0.000 1.047 478 V HN 0.816 nan 8.190 nan 0.000 0.455 479 G N 2.838 111.701 108.800 0.106 0.000 2.346 479 G HA2 0.030 3.990 3.960 -0.000 0.000 0.294 479 G HA3 0.030 3.990 3.960 -0.000 0.000 0.294 479 G C 0.081 175.104 174.900 0.204 0.000 1.294 479 G CA -0.110 45.061 45.100 0.117 0.000 0.962 479 G HN 0.878 nan 8.290 nan 0.000 0.508 480 H N -0.430 118.661 119.070 0.035 0.000 2.556 480 H HA 0.278 4.834 4.556 -0.000 0.000 0.268 480 H C 1.371 176.716 175.328 0.029 0.000 0.996 480 H CA 0.631 56.700 56.048 0.035 0.000 1.157 480 H CB 0.251 30.030 29.762 0.029 0.000 1.355 480 H HN 0.147 nan 8.280 nan 0.000 0.597 481 K N 1.602 122.105 120.400 0.171 0.000 2.374 481 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 481 K C 0.450 177.075 176.600 0.042 0.000 1.023 481 K CA -0.195 56.105 56.287 0.021 0.000 1.103 481 K CB 0.728 33.220 32.500 -0.014 0.000 0.848 481 K HN 0.191 nan 8.250 nan 0.000 0.528 482 V N 3.087 123.050 119.914 0.081 0.000 2.694 482 V HA -0.047 4.073 4.120 -0.000 0.000 0.306 482 V C 0.269 176.370 176.094 0.011 0.000 1.054 482 V CA -0.083 62.251 62.300 0.057 0.000 1.161 482 V CB 0.327 32.212 31.823 0.103 0.000 0.916 482 V HN 0.262 nan 8.190 nan 0.000 0.490 483 N N 6.434 125.119 118.700 -0.024 0.000 2.663 483 N HA 0.144 4.884 4.740 -0.000 0.000 0.250 483 N C 1.016 176.473 175.510 -0.088 0.000 1.129 483 N CA 0.023 53.037 53.050 -0.059 0.000 0.995 483 N CB 0.303 38.749 38.487 -0.067 0.000 1.324 483 N HN 0.809 nan 8.380 nan 0.000 0.512 484 L N 1.174 122.352 121.223 -0.075 0.000 2.103 484 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 484 L C 2.136 178.871 176.870 -0.225 0.000 1.080 484 L CA 1.424 56.222 54.840 -0.070 0.000 0.764 484 L CB -0.356 41.693 42.059 -0.017 0.000 0.890 484 L HN 0.503 nan 8.230 nan 0.000 0.435 485 Q N -0.043 119.548 119.800 -0.349 0.000 2.181 485 Q HA -0.243 4.097 4.340 -0.000 0.000 0.205 485 Q C 2.131 178.004 176.000 -0.211 0.000 0.980 485 Q CA 1.730 57.285 55.803 -0.413 0.000 0.862 485 Q CB -0.267 28.297 28.738 -0.290 0.000 0.905 485 Q HN 0.421 nan 8.270 nan 0.000 0.429 486 M N -1.062 118.445 119.600 -0.154 0.000 2.229 486 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 486 M C 1.529 177.739 176.300 -0.149 0.000 1.063 486 M CA 1.088 56.310 55.300 -0.129 0.000 1.114 486 M CB -0.007 32.520 32.600 -0.123 0.000 1.387 486 M HN 0.180 nan 8.290 nan 0.000 0.420 487 V N 0.328 120.156 119.914 -0.143 0.000 2.307 487 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 487 V C 2.114 178.092 176.094 -0.193 0.000 1.045 487 V CA 1.643 63.837 62.300 -0.177 0.000 1.024 487 V CB -1.018 30.733 31.823 -0.119 0.000 0.651 487 V HN 0.388 nan 8.190 nan 0.000 0.449 488 Y N 0.971 120.965 120.300 -0.511 0.000 2.193 488 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 488 Y C 2.419 178.043 175.900 -0.460 0.000 1.166 488 Y CA 1.498 59.067 58.100 -0.885 0.000 1.181 488 Y CB -0.674 37.499 38.460 -0.479 0.000 0.976 488 Y HN 0.399 nan 8.280 nan 0.000 0.520 489 D N -0.669 119.685 120.400 -0.076 0.000 2.333 489 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 489 D C 0.653 176.943 176.300 -0.016 0.000 0.984 489 D CA 0.652 54.633 54.000 -0.031 0.000 0.873 489 D CB -0.362 40.423 40.800 -0.025 0.000 0.935 489 D HN 0.254 nan 8.370 nan 0.000 0.521 490 S N 2.665 118.331 115.700 -0.056 0.000 2.544 490 S HA 0.138 4.608 4.470 -0.000 0.000 0.290 490 S C -1.960 172.706 174.600 0.109 0.000 1.276 490 S CA -1.018 57.178 58.200 -0.006 0.000 1.075 490 S CB 0.858 63.942 63.200 -0.195 0.000 0.849 490 S HN 0.000 nan 8.310 nan 0.000 0.494 491 P HA 0.331 nan 4.420 nan 0.000 0.277 491 P C -0.351 177.055 177.300 0.178 0.000 1.271 491 P CA -0.856 62.334 63.100 0.150 0.000 0.795 491 P CB 0.271 32.031 31.700 0.100 0.000 1.101 492 L N -0.891 120.387 121.223 0.091 0.000 2.472 492 L HA 0.370 4.710 4.340 -0.000 0.000 0.260 492 L C 0.338 177.225 176.870 0.028 0.000 1.209 492 L CA -0.452 54.433 54.840 0.075 0.000 0.817 492 L CB -1.042 41.040 42.059 0.038 0.000 1.106 492 L HN 0.300 nan 8.230 nan 0.000 0.479 493 C N 1.897 121.212 119.300 0.025 0.000 2.225 493 C HA 0.572 5.032 4.460 -0.000 0.000 0.323 493 C C 0.878 175.832 174.990 -0.061 0.000 1.164 493 C CA -0.357 58.635 59.018 -0.044 0.000 1.565 493 C CB -0.807 26.939 27.740 0.010 0.000 2.124 493 C HN 0.857 nan 8.230 nan 0.000 0.461 494 R N 2.862 123.310 120.500 -0.088 0.000 2.948 494 R HA 0.732 5.072 4.340 -0.000 0.000 0.216 494 R C -1.054 175.180 176.300 -0.111 0.000 1.557 494 R CA -0.706 55.343 56.100 -0.086 0.000 0.970 494 R CB 0.530 30.788 30.300 -0.070 0.000 2.255 494 R HN 0.516 nan 8.270 nan 0.000 0.527 495 L N 0.743 121.905 121.223 -0.102 0.000 2.409 495 L HA 0.166 4.506 4.340 -0.000 0.000 0.262 495 L C -1.088 175.734 176.870 -0.080 0.000 1.346 495 L CA 0.033 54.811 54.840 -0.104 0.000 0.848 495 L CB 1.434 43.410 42.059 -0.138 0.000 1.006 495 L HN 0.718 nan 8.230 nan 0.000 0.505 496 D N 1.189 121.549 120.400 -0.067 0.000 2.116 496 D HA 0.146 4.786 4.640 -0.000 0.000 0.347 496 D C 1.316 177.588 176.300 -0.046 0.000 1.045 496 D CA 0.750 54.719 54.000 -0.053 0.000 0.885 496 D CB 0.634 41.404 40.800 -0.050 0.000 1.654 496 D HN 0.321 nan 8.370 nan 0.000 0.533 497 A N 0.557 123.345 122.820 -0.054 0.000 2.596 497 A HA -0.237 4.083 4.320 -0.000 0.000 0.309 497 A C 0.158 177.717 177.584 -0.042 0.000 1.501 497 A CA 1.991 53.996 52.037 -0.053 0.000 0.888 497 A CB -1.655 17.314 19.000 -0.053 0.000 0.983 497 A HN 0.520 nan 8.150 nan 0.000 0.432 498 E N 0.000 120.177 120.200 -0.039 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 498 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440