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 2iu9_1_C DATA FIRST_RESID 3 DATA SEQUENCE QSTYSLEQLA DFLKVEFQGN GATLLSGVEE IEEAKTAHIT FLDNEKYAKH DATA SEQUENCE LKSSEAGAII ISRTQFQKYR DLNKNFLITS ESPSLVFQKC LELFITPVDS DATA SEQUENCE GFPGIHPTAV IHPTAIIEDH VCIEPYAVVC QHAHVGSACH IGSGSVIGAY DATA SEQUENCE STVGEHSYIH PRVVIRERVS IGKRVIIQPG AVIGSCGFGY VTSAFGQHKH DATA SEQUENCE LKHLGKVIIE DDVEIGANTT IDRGRFKHSV VREGSKIDNL VQIAHQVEVG DATA SEQUENCE QHSMIVAQAG IAGSTKIGNH VIIGGQAGIT GHICIADHVI MMAQTGVTKS DATA SEQUENCE ITSPGIYGGA PARPYQEIHR QVAKVRNLPR LEERIAALEK LVQKLE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 3 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 3 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 4 S N 0.009 115.697 115.700 -0.020 0.000 2.671 4 S HA 0.941 5.411 4.470 0.000 0.000 0.277 4 S C -1.343 173.206 174.600 -0.085 0.000 1.165 4 S CA 0.046 58.166 58.200 -0.134 0.000 0.822 4 S CB 1.602 64.622 63.200 -0.301 0.000 1.150 4 S HN 1.188 nan 8.310 nan 0.000 0.479 5 T N 0.477 114.898 114.554 -0.222 0.000 2.856 5 T HA 0.751 5.101 4.350 0.000 0.000 0.283 5 T C -1.545 172.943 174.700 -0.354 0.000 1.008 5 T CA -0.383 61.641 62.100 -0.127 0.000 0.997 5 T CB 0.936 69.762 68.868 -0.070 0.000 0.992 5 T HN 0.469 nan 8.240 nan 0.000 0.454 6 Y N 1.077 121.378 120.300 0.003 0.000 2.409 6 Y HA 0.549 5.099 4.550 0.000 0.000 0.343 6 Y C 0.977 176.861 175.900 -0.027 0.000 0.973 6 Y CA -0.890 57.182 58.100 -0.047 0.000 1.064 6 Y CB 2.266 40.675 38.460 -0.084 0.000 1.207 6 Y HN 1.003 nan 8.280 nan 0.000 0.452 7 S N 1.855 117.612 115.700 0.095 0.000 2.645 7 S HA 0.166 4.636 4.470 0.000 0.000 0.266 7 S C 0.764 175.359 174.600 -0.010 0.000 1.258 7 S CA -0.689 57.526 58.200 0.026 0.000 0.990 7 S CB 1.027 64.217 63.200 -0.017 0.000 0.967 7 S HN 0.758 nan 8.310 nan 0.000 0.556 8 L N 0.645 121.829 121.223 -0.065 0.000 2.093 8 L HA 0.048 4.388 4.340 0.000 0.000 0.208 8 L C 2.510 179.129 176.870 -0.419 0.000 1.085 8 L CA 2.050 56.806 54.840 -0.141 0.000 0.755 8 L CB -0.922 41.096 42.059 -0.069 0.000 0.904 8 L HN 1.001 nan 8.230 nan 0.000 0.435 9 E N -1.285 118.587 120.200 -0.546 0.000 2.107 9 E HA -0.253 4.097 4.350 0.000 0.000 0.191 9 E C 2.174 178.577 176.600 -0.329 0.000 0.982 9 E CA 0.826 56.758 56.400 -0.780 0.000 0.809 9 E CB -0.088 29.311 29.700 -0.502 0.000 0.756 9 E HN 0.631 nan 8.360 nan 0.000 0.459 10 Q N 0.056 119.766 119.800 -0.151 0.000 2.224 10 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 10 Q C 2.101 178.100 176.000 -0.002 0.000 0.970 10 Q CA 0.699 56.489 55.803 -0.022 0.000 0.865 10 Q CB 0.114 28.886 28.738 0.057 0.000 0.922 10 Q HN 0.267 nan 8.270 nan 0.000 0.445 11 L N 0.018 121.213 121.223 -0.047 0.000 2.131 11 L HA 0.057 4.397 4.340 0.000 0.000 0.206 11 L C 2.102 178.972 176.870 0.001 0.000 1.087 11 L CA 1.721 56.530 54.840 -0.053 0.000 0.767 11 L CB -0.642 41.397 42.059 -0.034 0.000 0.917 11 L HN 0.165 nan 8.230 nan 0.000 0.441 12 A N -0.485 122.303 122.820 -0.054 0.000 1.883 12 A HA -0.247 4.073 4.320 0.000 0.000 0.217 12 A C 1.919 179.527 177.584 0.040 0.000 1.186 12 A CA 2.135 54.175 52.037 0.005 0.000 0.624 12 A CB -0.886 18.109 19.000 -0.008 0.000 0.822 12 A HN 0.508 nan 8.150 nan 0.000 0.444 13 D N -1.422 119.000 120.400 0.037 0.000 2.144 13 D HA -0.080 4.560 4.640 0.000 0.000 0.200 13 D C 1.564 177.901 176.300 0.062 0.000 0.978 13 D CA 1.123 55.155 54.000 0.053 0.000 0.833 13 D CB -0.348 40.485 40.800 0.055 0.000 0.961 13 D HN 0.526 nan 8.370 nan 0.000 0.470 14 F N 0.450 120.355 119.950 -0.075 0.000 2.134 14 F HA -0.124 4.403 4.527 0.000 0.000 0.299 14 F C 1.644 177.388 175.800 -0.094 0.000 1.097 14 F CA 0.875 58.814 58.000 -0.101 0.000 1.264 14 F CB 0.141 39.031 39.000 -0.183 0.000 1.001 14 F HN -0.104 nan 8.300 nan 0.000 0.479 15 L N 0.715 121.883 121.223 -0.092 0.000 2.492 15 L HA 0.030 4.370 4.340 0.000 0.000 0.223 15 L C 0.553 177.349 176.870 -0.123 0.000 1.132 15 L CA 0.809 55.558 54.840 -0.153 0.000 0.850 15 L CB -1.020 41.027 42.059 -0.020 0.000 0.966 15 L HN 0.037 nan 8.230 nan 0.000 0.454 16 K N -0.794 119.559 120.400 -0.079 0.000 3.653 16 K HA -0.143 4.177 4.320 0.000 0.000 0.275 16 K C -1.059 175.531 176.600 -0.017 0.000 0.962 16 K CA 0.316 56.577 56.287 -0.043 0.000 0.773 16 K CB -1.388 31.071 32.500 -0.069 0.000 1.463 16 K HN 0.013 nan 8.250 nan 0.000 0.450 17 V N 0.400 120.324 119.914 0.018 0.000 2.760 17 V HA 0.222 4.342 4.120 0.000 0.000 0.309 17 V C 0.031 176.174 176.094 0.080 0.000 1.077 17 V CA -0.931 61.388 62.300 0.032 0.000 0.910 17 V CB 1.967 33.812 31.823 0.036 0.000 1.008 17 V HN 0.410 nan 8.190 nan 0.000 0.424 18 E N 3.973 124.199 120.200 0.044 0.000 2.360 18 E HA 0.340 4.690 4.350 0.000 0.000 0.269 18 E C -1.142 175.518 176.600 0.100 0.000 1.022 18 E CA -0.336 56.097 56.400 0.054 0.000 0.887 18 E CB 0.801 30.472 29.700 -0.049 0.000 0.990 18 E HN 0.543 nan 8.360 nan 0.000 0.426 19 F N 1.859 121.799 119.950 -0.015 0.000 2.507 19 F HA 0.510 5.037 4.527 0.000 0.000 0.327 19 F C -0.712 175.117 175.800 0.048 0.000 1.068 19 F CA -0.991 57.022 58.000 0.022 0.000 0.965 19 F CB 1.358 40.390 39.000 0.052 0.000 1.192 19 F HN 0.323 nan 8.300 nan 0.000 0.476 20 Q N 2.493 122.342 119.800 0.082 0.000 2.285 20 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 20 Q C -0.565 175.581 176.000 0.243 0.000 1.030 20 Q CA -0.406 55.430 55.803 0.055 0.000 0.788 20 Q CB 2.089 30.947 28.738 0.200 0.000 1.266 20 Q HN 1.368 nan 8.270 nan 0.000 0.438 21 G N 2.662 111.561 108.800 0.165 0.000 2.331 21 G HA2 -0.177 3.783 3.960 0.000 0.000 0.402 21 G HA3 -0.177 3.783 3.960 0.000 0.000 0.402 21 G C -1.259 173.769 174.900 0.212 0.000 1.275 21 G CA -0.846 44.364 45.100 0.184 0.000 1.003 21 G HN 0.650 nan 8.290 nan 0.000 0.500 22 N N 0.788 119.585 118.700 0.161 0.000 2.412 22 N HA 0.392 5.132 4.740 0.000 0.000 0.279 22 N C 1.522 177.142 175.510 0.183 0.000 1.287 22 N CA 1.288 54.428 53.050 0.150 0.000 0.948 22 N CB 0.568 39.109 38.487 0.090 0.000 1.255 22 N HN 1.136 nan 8.380 nan 0.000 0.485 23 G N 2.113 111.071 108.800 0.263 0.000 2.848 23 G HA2 0.005 3.966 3.960 0.000 0.000 0.208 23 G HA3 0.005 3.966 3.960 0.000 0.000 0.208 23 G C 0.914 175.826 174.900 0.020 0.000 1.152 23 G CA 0.376 45.582 45.100 0.177 0.000 0.789 23 G HN 0.646 nan 8.290 nan 0.000 0.531 24 A N -0.081 122.770 122.820 0.051 0.000 2.308 24 A HA 0.366 4.686 4.320 0.000 0.000 0.217 24 A C 1.153 178.747 177.584 0.018 0.000 1.216 24 A CA 0.030 52.081 52.037 0.024 0.000 0.864 24 A CB -0.033 18.987 19.000 0.033 0.000 0.902 24 A HN 0.142 nan 8.150 nan 0.000 0.499 25 T N 2.096 116.665 114.554 0.025 0.000 2.793 25 T HA 0.352 4.702 4.350 0.000 0.000 0.289 25 T C 0.032 174.745 174.700 0.021 0.000 0.956 25 T CA 0.391 62.507 62.100 0.026 0.000 1.177 25 T CB -0.031 68.858 68.868 0.035 0.000 0.897 25 T HN 0.267 nan 8.240 nan 0.000 0.533 26 L N 4.556 125.789 121.223 0.017 0.000 2.305 26 L HA 0.544 4.884 4.340 0.000 0.000 0.281 26 L C -0.114 176.770 176.870 0.023 0.000 1.085 26 L CA -0.613 54.237 54.840 0.016 0.000 0.813 26 L CB 0.381 42.440 42.059 -0.000 0.000 1.157 26 L HN 0.412 nan 8.230 nan 0.000 0.436 27 L N 2.400 123.654 121.223 0.051 0.000 2.386 27 L HA 0.435 4.775 4.340 0.000 0.000 0.271 27 L C 0.449 177.365 176.870 0.076 0.000 0.993 27 L CA -0.131 54.738 54.840 0.049 0.000 0.819 27 L CB 2.098 44.220 42.059 0.104 0.000 1.294 27 L HN 0.724 nan 8.230 nan 0.000 0.414 28 S N -0.705 114.940 115.700 -0.091 0.000 2.666 28 S HA 0.609 5.079 4.470 0.000 0.000 0.239 28 S C 0.322 174.631 174.600 -0.484 0.000 1.031 28 S CA 0.118 58.264 58.200 -0.089 0.000 1.015 28 S CB 0.939 64.078 63.200 -0.101 0.000 0.981 28 S HN 0.845 nan 8.310 nan 0.000 0.547 29 G N 0.844 109.096 108.800 -0.914 0.000 2.561 29 G HA2 0.586 4.546 3.960 0.000 0.000 0.310 29 G HA3 0.586 4.546 3.960 0.000 0.000 0.310 29 G C -1.581 172.780 174.900 -0.897 0.000 1.292 29 G CA -0.067 44.278 45.100 -1.258 0.000 0.811 29 G HN 0.994 nan 8.290 nan 0.000 0.482 30 V N -2.501 117.151 119.914 -0.438 0.000 2.925 30 V HA 0.964 5.084 4.120 0.000 0.000 0.311 30 V C -0.855 175.378 176.094 0.231 0.000 1.104 30 V CA -0.858 61.419 62.300 -0.038 0.000 0.954 30 V CB 1.617 33.374 31.823 -0.110 0.000 1.022 30 V HN 1.169 nan 8.190 nan 0.000 0.427 31 E N 1.029 121.423 120.200 0.324 0.000 2.416 31 E HA 0.368 4.718 4.350 0.000 0.000 0.280 31 E C -0.865 175.866 176.600 0.218 0.000 1.055 31 E CA -0.561 55.969 56.400 0.217 0.000 0.825 31 E CB 1.835 31.528 29.700 -0.013 0.000 1.312 31 E HN 1.036 nan 8.360 nan 0.000 0.452 32 E N 2.935 123.202 120.200 0.112 0.000 2.409 32 E HA 0.053 4.403 4.350 0.000 0.000 0.257 32 E C 0.905 177.471 176.600 -0.057 0.000 1.150 32 E CA -0.251 56.154 56.400 0.009 0.000 0.942 32 E CB 0.775 30.474 29.700 -0.003 0.000 0.979 32 E HN 0.705 nan 8.360 nan 0.000 0.447 33 I N 0.590 121.074 120.570 -0.142 0.000 2.361 33 I HA -0.281 3.889 4.170 0.000 0.000 0.251 33 I C 1.281 177.357 176.117 -0.067 0.000 1.133 33 I CA 1.591 62.825 61.300 -0.109 0.000 1.413 33 I CB 0.024 37.935 38.000 -0.147 0.000 1.073 33 I HN 0.517 nan 8.210 nan 0.000 0.424 34 E N 0.248 120.397 120.200 -0.085 0.000 2.481 34 E HA -0.057 4.293 4.350 0.000 0.000 0.195 34 E C 1.276 177.812 176.600 -0.107 0.000 1.047 34 E CA 0.432 56.754 56.400 -0.129 0.000 0.867 34 E CB 0.128 29.696 29.700 -0.220 0.000 0.858 34 E HN 0.422 nan 8.360 nan 0.000 0.513 35 E N -0.310 119.835 120.200 -0.093 0.000 2.639 35 E HA 0.253 4.603 4.350 0.000 0.000 0.225 35 E C -0.019 176.490 176.600 -0.152 0.000 0.921 35 E CA 0.072 56.407 56.400 -0.108 0.000 1.184 35 E CB 0.692 30.332 29.700 -0.100 0.000 1.160 35 E HN 0.143 nan 8.360 nan 0.000 0.547 36 A N 1.995 124.741 122.820 -0.123 0.000 2.488 36 A HA 0.191 4.511 4.320 0.000 0.000 0.249 36 A C 0.562 178.079 177.584 -0.112 0.000 1.083 36 A CA 0.111 52.059 52.037 -0.148 0.000 0.768 36 A CB 0.390 19.393 19.000 0.005 0.000 1.017 36 A HN -0.009 nan 8.150 nan 0.000 0.496 37 K N 0.900 121.211 120.400 -0.147 0.000 2.127 37 K HA 0.245 4.565 4.320 0.000 0.000 0.240 37 K C 1.591 178.279 176.600 0.147 0.000 1.024 37 K CA 0.309 56.625 56.287 0.049 0.000 0.918 37 K CB 0.549 33.115 32.500 0.111 0.000 1.108 37 K HN 0.778 nan 8.250 nan 0.000 0.485 38 T N -1.389 113.223 114.554 0.097 0.000 2.778 38 T HA -0.169 4.181 4.350 0.000 0.000 0.269 38 T C 1.644 176.386 174.700 0.070 0.000 1.050 38 T CA 1.344 63.484 62.100 0.068 0.000 1.137 38 T CB -0.367 68.525 68.868 0.040 0.000 0.860 38 T HN 0.538 nan 8.240 nan 0.000 0.468 39 A N 0.610 123.478 122.820 0.081 0.000 2.238 39 A HA 0.260 4.580 4.320 0.000 0.000 0.208 39 A C 0.373 177.852 177.584 -0.175 0.000 1.177 39 A CA -0.114 51.897 52.037 -0.043 0.000 0.804 39 A CB -0.535 18.402 19.000 -0.104 0.000 0.823 39 A HN 0.702 nan 8.150 nan 0.000 0.482 40 H N -1.338 117.714 119.070 -0.030 0.000 2.533 40 H HA 0.663 5.219 4.556 0.000 0.000 0.343 40 H C -0.444 174.897 175.328 0.023 0.000 1.160 40 H CA -0.475 55.550 56.048 -0.038 0.000 1.218 40 H CB 1.191 30.939 29.762 -0.024 0.000 1.566 40 H HN 0.192 nan 8.280 nan 0.000 0.522 41 I N 0.728 121.398 120.570 0.168 0.000 2.525 41 I HA 0.411 4.581 4.170 0.000 0.000 0.301 41 I C 0.463 176.811 176.117 0.385 0.000 0.992 41 I CA -0.321 61.116 61.300 0.228 0.000 1.162 41 I CB 1.950 40.076 38.000 0.211 0.000 1.332 41 I HN 0.495 nan 8.210 nan 0.000 0.458 42 T N 4.430 119.198 114.554 0.356 0.000 2.716 42 T HA 0.770 5.120 4.350 0.000 0.000 0.286 42 T C -1.551 173.309 174.700 0.266 0.000 1.052 42 T CA -0.499 61.784 62.100 0.305 0.000 1.024 42 T CB 1.455 70.372 68.868 0.082 0.000 1.349 42 T HN 0.460 nan 8.240 nan 0.000 0.525 43 F N 0.677 120.459 119.950 -0.279 0.000 2.645 43 F HA 0.875 5.402 4.527 0.000 0.000 0.310 43 F C -2.224 173.453 175.800 -0.205 0.000 1.102 43 F CA -1.338 56.522 58.000 -0.234 0.000 0.952 43 F CB 1.416 40.169 39.000 -0.412 0.000 1.326 43 F HN 0.525 nan 8.300 nan 0.000 0.456 44 L N 3.050 124.171 121.223 -0.170 0.000 2.482 44 L HA 0.489 4.829 4.340 0.000 0.000 0.269 44 L C -0.909 175.923 176.870 -0.063 0.000 0.967 44 L CA -0.176 54.514 54.840 -0.250 0.000 0.851 44 L CB 1.608 43.591 42.059 -0.126 0.000 1.242 44 L HN 0.827 nan 8.230 nan 0.000 0.404 45 D N 1.573 121.911 120.400 -0.103 0.000 2.473 45 D HA 0.165 4.805 4.640 0.000 0.000 0.230 45 D C 0.075 176.378 176.300 0.005 0.000 1.097 45 D CA 0.246 54.255 54.000 0.014 0.000 0.861 45 D CB 0.199 41.054 40.800 0.092 0.000 1.114 45 D HN 0.343 nan 8.370 nan 0.000 0.500 46 N N 0.190 118.877 118.700 -0.021 0.000 2.483 46 N HA 0.148 4.888 4.740 0.000 0.000 0.285 46 N C 0.571 176.137 175.510 0.093 0.000 1.210 46 N CA -0.364 52.728 53.050 0.070 0.000 0.931 46 N CB 2.287 40.881 38.487 0.179 0.000 1.220 46 N HN -0.111 nan 8.380 nan 0.000 0.542 47 E N 0.686 120.939 120.200 0.087 0.000 2.102 47 E HA 0.032 4.382 4.350 0.000 0.000 0.190 47 E C 0.078 176.694 176.600 0.027 0.000 0.971 47 E CA 0.792 57.228 56.400 0.060 0.000 0.821 47 E CB 0.195 29.920 29.700 0.042 0.000 0.777 47 E HN 0.382 nan 8.360 nan 0.000 0.460 48 K N 0.078 120.492 120.400 0.023 0.000 3.025 48 K HA 0.007 4.327 4.320 0.000 0.000 0.260 48 K C 0.043 176.506 176.600 -0.229 0.000 1.023 48 K CA 0.132 56.365 56.287 -0.089 0.000 1.194 48 K CB 0.075 32.520 32.500 -0.091 0.000 1.094 48 K HN 0.155 nan 8.250 nan 0.000 0.460 49 Y N -2.468 117.742 120.300 -0.150 0.000 2.472 49 Y HA 0.120 4.670 4.550 0.000 0.000 0.283 49 Y C 1.722 177.455 175.900 -0.278 0.000 1.038 49 Y CA -0.135 57.852 58.100 -0.190 0.000 1.126 49 Y CB 0.507 38.888 38.460 -0.131 0.000 1.374 49 Y HN 0.155 nan 8.280 nan 0.000 0.576 50 A N 0.460 123.233 122.820 -0.079 0.000 2.121 50 A HA -0.111 4.209 4.320 0.000 0.000 0.218 50 A C 1.858 179.320 177.584 -0.205 0.000 1.154 50 A CA 1.189 53.138 52.037 -0.146 0.000 0.679 50 A CB -0.297 18.697 19.000 -0.010 0.000 0.795 50 A HN 0.237 nan 8.150 nan 0.000 0.458 51 K N -0.723 119.506 120.400 -0.285 0.000 2.504 51 K HA -0.080 4.241 4.320 0.000 0.000 0.195 51 K C 0.516 176.973 176.600 -0.239 0.000 1.036 51 K CA 1.048 57.180 56.287 -0.258 0.000 0.984 51 K CB -0.206 32.123 32.500 -0.284 0.000 0.788 51 K HN 0.817 nan 8.250 nan 0.000 0.488 52 H N -0.974 118.063 119.070 -0.056 0.000 2.586 52 H HA 0.053 4.609 4.556 0.000 0.000 0.273 52 H C 1.521 176.802 175.328 -0.079 0.000 0.997 52 H CA -0.382 55.632 56.048 -0.057 0.000 1.177 52 H CB 0.464 30.197 29.762 -0.049 0.000 1.471 52 H HN -0.051 nan 8.280 nan 0.000 0.538 53 L N 2.070 123.253 121.223 -0.067 0.000 2.131 53 L HA -0.089 4.251 4.340 0.000 0.000 0.206 53 L C 2.237 179.066 176.870 -0.069 0.000 1.087 53 L CA 1.437 56.199 54.840 -0.130 0.000 0.767 53 L CB -0.195 41.644 42.059 -0.366 0.000 0.917 53 L HN 0.150 nan 8.230 nan 0.000 0.441 54 K N -0.217 120.167 120.400 -0.028 0.000 2.127 54 K HA -0.123 4.197 4.320 0.000 0.000 0.208 54 K C 0.455 177.077 176.600 0.037 0.000 1.047 54 K CA 1.601 57.919 56.287 0.051 0.000 0.927 54 K CB -0.771 31.778 32.500 0.082 0.000 0.716 54 K HN 0.441 nan 8.250 nan 0.000 0.450 55 S N -0.102 115.611 115.700 0.023 0.000 2.395 55 S HA 0.391 4.861 4.470 0.000 0.000 0.207 55 S C -0.952 173.648 174.600 0.001 0.000 1.454 55 S CA -0.821 57.388 58.200 0.014 0.000 1.211 55 S CB 1.461 64.671 63.200 0.018 0.000 1.093 55 S HN 0.173 nan 8.310 nan 0.000 0.472 56 S N 1.492 117.183 115.700 -0.014 0.000 2.736 56 S HA 0.354 4.824 4.470 0.000 0.000 0.285 56 S C 0.516 175.098 174.600 -0.029 0.000 1.163 56 S CA -0.579 57.606 58.200 -0.024 0.000 1.025 56 S CB 1.424 64.606 63.200 -0.031 0.000 1.030 56 S HN 0.687 nan 8.310 nan 0.000 0.486 57 E N 2.555 122.742 120.200 -0.021 0.000 2.338 57 E HA 0.042 4.392 4.350 0.000 0.000 0.197 57 E C 0.960 177.558 176.600 -0.004 0.000 1.007 57 E CA 0.398 56.791 56.400 -0.012 0.000 0.849 57 E CB 0.051 29.748 29.700 -0.005 0.000 0.774 57 E HN 0.789 nan 8.360 nan 0.000 0.506 58 A N 0.707 123.527 122.820 -0.001 0.000 2.608 58 A HA -0.019 4.301 4.320 0.000 0.000 0.239 58 A C 1.307 178.899 177.584 0.013 0.000 1.018 58 A CA 0.858 52.910 52.037 0.026 0.000 0.766 58 A CB 0.150 19.168 19.000 0.030 0.000 0.928 58 A HN 0.338 nan 8.150 nan 0.000 0.512 59 G N 1.046 109.871 108.800 0.041 0.000 2.920 59 G HA2 0.464 4.424 3.960 0.000 0.000 0.208 59 G HA3 0.464 4.424 3.960 0.000 0.000 0.208 59 G C 0.419 175.341 174.900 0.037 0.000 1.159 59 G CA 0.972 46.090 45.100 0.031 0.000 0.784 59 G HN 1.884 nan 8.290 nan 0.000 0.535 60 A N 0.042 122.894 122.820 0.052 0.000 2.500 60 A HA 0.638 4.958 4.320 0.000 0.000 0.291 60 A C -1.260 176.387 177.584 0.105 0.000 1.048 60 A CA -0.554 51.531 52.037 0.081 0.000 0.791 60 A CB 0.826 19.895 19.000 0.115 0.000 1.309 60 A HN 0.142 nan 8.150 nan 0.000 0.397 61 I N 3.203 123.832 120.570 0.100 0.000 2.410 61 I HA 0.349 4.519 4.170 0.000 0.000 0.286 61 I C -0.584 175.706 176.117 0.287 0.000 1.009 61 I CA -0.471 60.927 61.300 0.164 0.000 1.111 61 I CB 1.742 39.799 38.000 0.094 0.000 1.262 61 I HN 0.547 nan 8.210 nan 0.000 0.443 62 I N 7.229 127.962 120.570 0.271 0.000 2.436 62 I HA 0.283 4.453 4.170 0.000 0.000 0.289 62 I C -0.158 176.097 176.117 0.231 0.000 1.083 62 I CA 0.319 61.773 61.300 0.258 0.000 1.372 62 I CB 0.466 38.640 38.000 0.289 0.000 1.408 62 I HN 0.486 nan 8.210 nan 0.000 0.516 63 I N 5.858 126.545 120.570 0.194 0.000 2.619 63 I HA 0.328 4.498 4.170 0.000 0.000 0.292 63 I C 0.333 176.493 176.117 0.073 0.000 1.100 63 I CA -0.362 61.026 61.300 0.147 0.000 1.043 63 I CB 1.874 39.989 38.000 0.191 0.000 1.239 63 I HN 0.660 nan 8.210 nan 0.000 0.420 64 S N 6.508 122.257 115.700 0.081 0.000 2.600 64 S HA 0.312 4.782 4.470 0.000 0.000 0.265 64 S C 1.172 175.814 174.600 0.070 0.000 1.325 64 S CA -0.550 57.685 58.200 0.058 0.000 1.002 64 S CB 1.198 64.435 63.200 0.061 0.000 0.921 64 S HN 0.671 nan 8.310 nan 0.000 0.554 65 R N 0.790 121.319 120.500 0.048 0.000 2.127 65 R HA -0.059 4.281 4.340 0.000 0.000 0.238 65 R C 2.214 178.578 176.300 0.107 0.000 1.134 65 R CA 1.732 57.879 56.100 0.078 0.000 0.975 65 R CB -1.767 28.557 30.300 0.039 0.000 0.865 65 R HN 0.835 nan 8.270 nan 0.000 0.447 66 T N 1.217 115.816 114.554 0.075 0.000 2.732 66 T HA -0.074 4.276 4.350 0.000 0.000 0.261 66 T C 1.808 176.552 174.700 0.074 0.000 1.040 66 T CA 0.807 62.941 62.100 0.058 0.000 1.145 66 T CB -0.028 68.865 68.868 0.042 0.000 0.866 66 T HN 0.124 nan 8.240 nan 0.000 0.427 67 Q N 0.234 120.099 119.800 0.109 0.000 2.224 67 Q HA 0.091 4.432 4.340 0.000 0.000 0.203 67 Q C 1.956 178.076 176.000 0.201 0.000 0.970 67 Q CA 0.796 56.698 55.803 0.165 0.000 0.865 67 Q CB -0.554 28.281 28.738 0.161 0.000 0.922 67 Q HN 0.604 nan 8.270 nan 0.000 0.445 68 F N 1.575 121.502 119.950 -0.038 0.000 2.269 68 F HA -0.264 4.263 4.527 0.000 0.000 0.301 68 F C 2.360 178.083 175.800 -0.128 0.000 1.082 68 F CA 1.202 59.095 58.000 -0.177 0.000 1.360 68 F CB 0.285 39.141 39.000 -0.240 0.000 1.041 68 F HN 0.082 nan 8.300 nan 0.000 0.512 69 Q N 0.997 120.712 119.800 -0.141 0.000 2.167 69 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 69 Q C 1.743 177.570 176.000 -0.288 0.000 0.970 69 Q CA 1.720 57.387 55.803 -0.227 0.000 0.855 69 Q CB -0.128 28.552 28.738 -0.097 0.000 0.911 69 Q HN 0.366 nan 8.270 nan 0.000 0.438 70 K N -1.520 118.709 120.400 -0.284 0.000 2.400 70 K HA -0.010 4.310 4.320 0.000 0.000 0.194 70 K C 0.121 176.263 176.600 -0.765 0.000 1.033 70 K CA 0.541 56.511 56.287 -0.529 0.000 1.021 70 K CB 0.457 32.564 32.500 -0.656 0.000 0.808 70 K HN 0.275 nan 8.250 nan 0.000 0.505 71 Y N -0.282 119.893 120.300 -0.207 0.000 2.767 71 Y HA 0.152 4.702 4.550 0.000 0.000 0.254 71 Y C 1.389 177.158 175.900 -0.217 0.000 1.133 71 Y CA -0.714 57.315 58.100 -0.119 0.000 1.225 71 Y CB 0.344 38.825 38.460 0.036 0.000 1.312 71 Y HN -0.063 nan 8.280 nan 0.000 0.560 72 R N -0.354 119.859 120.500 -0.478 0.000 2.152 72 R HA -0.118 4.223 4.340 0.000 0.000 0.232 72 R C 0.346 176.549 176.300 -0.162 0.000 1.117 72 R CA 1.985 57.621 56.100 -0.773 0.000 0.981 72 R CB -0.296 29.205 30.300 -1.332 0.000 0.870 72 R HN 0.121 nan 8.270 nan 0.000 0.451 73 D N 1.091 121.443 120.400 -0.080 0.000 2.269 73 D HA 0.078 4.718 4.640 0.000 0.000 0.208 73 D C 0.475 176.834 176.300 0.098 0.000 0.963 73 D CA 0.516 54.522 54.000 0.010 0.000 0.864 73 D CB 0.008 40.795 40.800 -0.022 0.000 0.936 73 D HN 0.132 nan 8.370 nan 0.000 0.505 74 L N 2.117 123.442 121.223 0.170 0.000 2.490 74 L HA 0.000 4.340 4.340 0.000 0.000 0.274 74 L C 1.504 178.479 176.870 0.174 0.000 1.201 74 L CA -0.439 54.513 54.840 0.186 0.000 0.869 74 L CB 0.359 42.566 42.059 0.247 0.000 1.123 74 L HN 0.054 nan 8.230 nan 0.000 0.484 75 N N 1.381 120.136 118.700 0.091 0.000 2.635 75 N HA -0.122 4.618 4.740 0.000 0.000 0.191 75 N C 0.225 175.737 175.510 0.003 0.000 1.155 75 N CA 0.545 53.631 53.050 0.059 0.000 0.927 75 N CB -0.204 38.307 38.487 0.040 0.000 0.976 75 N HN 0.417 nan 8.380 nan 0.000 0.448 76 K N 1.042 121.392 120.400 -0.082 0.000 2.276 76 K HA 0.133 4.454 4.320 0.000 0.000 0.259 76 K C -0.004 176.357 176.600 -0.398 0.000 1.001 76 K CA -0.258 55.859 56.287 -0.283 0.000 0.927 76 K CB 0.283 32.508 32.500 -0.460 0.000 0.969 76 K HN 0.121 nan 8.250 nan 0.000 0.490 77 N N 1.837 120.351 118.700 -0.309 0.000 2.488 77 N HA 0.207 4.947 4.740 0.000 0.000 0.274 77 N C -0.808 174.544 175.510 -0.265 0.000 1.111 77 N CA 0.160 53.119 53.050 -0.153 0.000 0.974 77 N CB 0.327 38.806 38.487 -0.013 0.000 1.089 77 N HN 0.286 nan 8.380 nan 0.000 0.465 78 F N 0.791 120.849 119.950 0.180 0.000 2.561 78 F HA 0.503 5.030 4.527 0.000 0.000 0.321 78 F C 0.067 175.939 175.800 0.121 0.000 1.065 78 F CA -0.999 57.089 58.000 0.146 0.000 0.934 78 F CB 1.782 40.877 39.000 0.158 0.000 1.215 78 F HN 0.057 nan 8.300 nan 0.000 0.471 79 L N 4.254 125.675 121.223 0.330 0.000 2.442 79 L HA 0.444 4.784 4.340 0.000 0.000 0.261 79 L C -1.233 175.684 176.870 0.078 0.000 1.000 79 L CA -0.388 54.566 54.840 0.190 0.000 0.882 79 L CB 0.987 43.153 42.059 0.178 0.000 1.207 79 L HN 0.398 nan 8.230 nan 0.000 0.443 80 I N 1.532 122.053 120.570 -0.082 0.000 2.352 80 I HA 0.437 4.607 4.170 0.000 0.000 0.290 80 I C 0.584 176.634 176.117 -0.112 0.000 1.036 80 I CA 0.195 61.353 61.300 -0.237 0.000 1.336 80 I CB 1.471 39.071 38.000 -0.666 0.000 1.407 80 I HN 0.380 nan 8.210 nan 0.000 0.497 81 T N 2.631 117.151 114.554 -0.056 0.000 2.900 81 T HA 0.345 4.695 4.350 0.000 0.000 0.295 81 T C 0.820 175.513 174.700 -0.012 0.000 1.044 81 T CA -0.306 61.781 62.100 -0.021 0.000 0.995 81 T CB 1.307 70.181 68.868 0.010 0.000 1.072 81 T HN 0.669 nan 8.240 nan 0.000 0.473 82 S N 2.360 118.053 115.700 -0.012 0.000 2.558 82 S HA 0.246 4.716 4.470 0.000 0.000 0.217 82 S C 0.494 175.094 174.600 0.001 0.000 0.975 82 S CA -0.145 58.052 58.200 -0.005 0.000 0.912 82 S CB -0.156 63.038 63.200 -0.009 0.000 0.776 82 S HN 0.762 nan 8.310 nan 0.000 0.526 83 E N 1.508 121.708 120.200 0.001 0.000 2.302 83 E HA 0.431 4.781 4.350 0.000 0.000 0.255 83 E C -0.418 176.192 176.600 0.017 0.000 1.099 83 E CA -0.646 55.756 56.400 0.003 0.000 0.929 83 E CB 0.652 30.348 29.700 -0.007 0.000 1.203 83 E HN 0.148 nan 8.360 nan 0.000 0.459 84 S N 1.067 116.776 115.700 0.016 0.000 2.515 84 S HA 0.025 4.495 4.470 0.000 0.000 0.285 84 S C -1.828 172.799 174.600 0.046 0.000 1.265 84 S CA -1.189 57.029 58.200 0.030 0.000 1.079 84 S CB 0.274 63.485 63.200 0.018 0.000 0.877 84 S HN 0.229 nan 8.310 nan 0.000 0.493 85 P HA -0.054 nan 4.420 nan 0.000 0.221 85 P C 1.438 178.801 177.300 0.105 0.000 1.145 85 P CA 0.640 63.823 63.100 0.139 0.000 0.795 85 P CB 0.127 31.947 31.700 0.200 0.000 0.775 86 S N -1.278 114.437 115.700 0.026 0.000 2.371 86 S HA -0.019 4.451 4.470 0.000 0.000 0.224 86 S C 1.685 176.221 174.600 -0.108 0.000 1.029 86 S CA 0.752 58.835 58.200 -0.196 0.000 0.978 86 S CB -0.805 62.337 63.200 -0.096 0.000 0.833 86 S HN 0.003 nan 8.310 nan 0.000 0.466 87 L N 0.922 122.123 121.223 -0.038 0.000 2.072 87 L HA -0.009 4.331 4.340 0.000 0.000 0.205 87 L C 2.367 179.221 176.870 -0.026 0.000 1.079 87 L CA 0.733 55.553 54.840 -0.033 0.000 0.752 87 L CB -0.509 41.535 42.059 -0.025 0.000 0.906 87 L HN 0.190 nan 8.230 nan 0.000 0.436 88 V N -0.476 119.440 119.914 0.004 0.000 2.490 88 V HA -0.309 3.811 4.120 0.000 0.000 0.250 88 V C 2.214 178.336 176.094 0.048 0.000 1.061 88 V CA 1.837 64.150 62.300 0.021 0.000 1.064 88 V CB -0.629 31.226 31.823 0.053 0.000 0.670 88 V HN 0.356 nan 8.190 nan 0.000 0.461 89 F N 0.926 120.796 119.950 -0.133 0.000 2.206 89 F HA -0.127 4.400 4.527 0.000 0.000 0.298 89 F C 2.453 178.164 175.800 -0.148 0.000 1.090 89 F CA 1.955 59.848 58.000 -0.178 0.000 1.323 89 F CB -0.214 38.482 39.000 -0.506 0.000 1.028 89 F HN 0.131 nan 8.300 nan 0.000 0.492 90 Q N 0.973 120.663 119.800 -0.183 0.000 2.084 90 Q HA -0.197 4.144 4.340 0.000 0.000 0.202 90 Q C 2.114 178.010 176.000 -0.174 0.000 0.978 90 Q CA 2.060 57.739 55.803 -0.207 0.000 0.844 90 Q CB -0.222 28.454 28.738 -0.102 0.000 0.898 90 Q HN 0.371 nan 8.270 nan 0.000 0.426 91 K N -0.698 119.636 120.400 -0.111 0.000 2.089 91 K HA -0.218 4.102 4.320 0.000 0.000 0.210 91 K C 2.208 178.777 176.600 -0.051 0.000 1.048 91 K CA 1.623 57.872 56.287 -0.064 0.000 0.926 91 K CB -0.427 32.037 32.500 -0.060 0.000 0.714 91 K HN 0.329 nan 8.250 nan 0.000 0.448 92 C N 0.481 119.714 119.300 -0.112 0.000 2.435 92 C HA -0.047 4.413 4.460 0.000 0.000 0.279 92 C C 2.558 177.502 174.990 -0.077 0.000 1.321 92 C CA 0.107 59.068 59.018 -0.094 0.000 1.752 92 C CB -0.738 26.943 27.740 -0.098 0.000 1.959 92 C HN 0.470 nan 8.230 nan 0.000 0.500 93 L N 1.780 122.851 121.223 -0.253 0.000 2.056 93 L HA -0.059 4.281 4.340 0.000 0.000 0.207 93 L C 2.225 179.080 176.870 -0.026 0.000 1.078 93 L CA 1.972 56.716 54.840 -0.161 0.000 0.749 93 L CB -0.881 41.002 42.059 -0.293 0.000 0.901 93 L HN 0.331 nan 8.230 nan 0.000 0.433 94 E N -0.257 119.904 120.200 -0.066 0.000 2.516 94 E HA -0.127 4.223 4.350 0.000 0.000 0.199 94 E C 2.131 178.688 176.600 -0.071 0.000 1.069 94 E CA 0.503 56.875 56.400 -0.046 0.000 0.876 94 E CB -0.171 29.504 29.700 -0.041 0.000 0.843 94 E HN 0.568 nan 8.360 nan 0.000 0.530 95 L N -0.678 120.462 121.223 -0.137 0.000 2.179 95 L HA -0.075 4.265 4.340 0.000 0.000 0.208 95 L C 1.680 178.303 176.870 -0.412 0.000 1.096 95 L CA 1.050 55.670 54.840 -0.366 0.000 0.779 95 L CB -0.025 41.626 42.059 -0.679 0.000 0.922 95 L HN 0.120 nan 8.230 nan 0.000 0.443 96 F N -1.057 118.863 119.950 -0.051 0.000 2.500 96 F HA 0.236 4.763 4.527 0.000 0.000 0.285 96 F C 0.936 176.717 175.800 -0.032 0.000 1.088 96 F CA -0.073 57.906 58.000 -0.034 0.000 1.432 96 F CB 0.513 39.489 39.000 -0.041 0.000 1.131 96 F HN -0.231 nan 8.300 nan 0.000 0.582 97 I N -0.052 120.594 120.570 0.127 0.000 2.441 97 I HA 0.279 4.449 4.170 0.000 0.000 0.295 97 I C -0.036 176.094 176.117 0.021 0.000 0.994 97 I CA -0.657 60.682 61.300 0.065 0.000 1.144 97 I CB 1.937 39.969 38.000 0.054 0.000 1.314 97 I HN -0.221 nan 8.210 nan 0.000 0.445 98 T N 5.794 120.356 114.554 0.012 0.000 2.794 98 T HA 0.572 4.922 4.350 0.000 0.000 0.280 98 T C -2.295 172.403 174.700 -0.004 0.000 0.987 98 T CA -1.435 60.664 62.100 -0.002 0.000 0.993 98 T CB 1.009 69.873 68.868 -0.006 0.000 0.939 98 T HN 0.318 nan 8.240 nan 0.000 0.449 99 P HA 0.498 nan 4.420 nan 0.000 0.272 99 P C -1.370 175.923 177.300 -0.011 0.000 1.230 99 P CA -0.561 62.530 63.100 -0.016 0.000 0.788 99 P CB 0.657 32.338 31.700 -0.032 0.000 0.949 100 V N 1.283 121.192 119.914 -0.007 0.000 2.686 100 V HA 0.272 4.392 4.120 0.000 0.000 0.306 100 V C -0.106 175.993 176.094 0.007 0.000 1.065 100 V CA -0.705 61.594 62.300 -0.002 0.000 0.894 100 V CB 1.813 33.636 31.823 0.000 0.000 1.004 100 V HN 0.774 nan 8.190 nan 0.000 0.424 101 D N 2.397 122.802 120.400 0.008 0.000 2.466 101 D HA 0.311 4.951 4.640 0.000 0.000 0.262 101 D C 1.364 177.681 176.300 0.027 0.000 1.177 101 D CA 0.161 54.178 54.000 0.029 0.000 1.035 101 D CB 1.224 42.045 40.800 0.035 0.000 1.105 101 D HN 0.459 nan 8.370 nan 0.000 0.551 102 S N -1.218 114.524 115.700 0.071 0.000 2.402 102 S HA 0.127 4.597 4.470 0.000 0.000 0.229 102 S C 1.931 176.423 174.600 -0.181 0.000 1.021 102 S CA 0.675 58.910 58.200 0.058 0.000 0.974 102 S CB -0.784 62.577 63.200 0.269 0.000 0.800 102 S HN 1.467 nan 8.310 nan 0.000 0.484 103 G N 0.008 108.692 108.800 -0.193 0.000 2.179 103 G HA2 -0.172 3.789 3.960 0.000 0.000 0.220 103 G HA3 -0.172 3.789 3.960 0.000 0.000 0.220 103 G C -0.122 174.501 174.900 -0.461 0.000 0.990 103 G CA -0.104 44.782 45.100 -0.358 0.000 0.646 103 G HN 0.542 nan 8.290 nan 0.000 0.517 104 F N 2.704 122.695 119.950 0.069 0.000 2.307 104 F HA 0.483 5.010 4.527 0.000 0.000 0.369 104 F C -1.743 174.098 175.800 0.070 0.000 1.076 104 F CA -2.125 55.926 58.000 0.086 0.000 1.149 104 F CB 1.704 40.773 39.000 0.116 0.000 1.410 104 F HN -0.088 nan 8.300 nan 0.000 0.481 105 P HA 0.511 nan 4.420 nan 0.000 0.284 105 P C 0.480 177.821 177.300 0.070 0.000 1.258 105 P CA 0.037 63.199 63.100 0.104 0.000 0.824 105 P CB 1.720 33.452 31.700 0.052 0.000 1.038 106 G N 1.811 110.633 108.800 0.036 0.000 2.598 106 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 106 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 106 G C -0.583 174.305 174.900 -0.020 0.000 1.302 106 G CA -0.338 44.754 45.100 -0.013 0.000 0.903 106 G HN 0.591 nan 8.290 nan 0.000 0.575 107 I N 1.704 122.246 120.570 -0.045 0.000 2.301 107 I HA 0.187 4.357 4.170 0.000 0.000 0.292 107 I C 1.025 177.119 176.117 -0.037 0.000 1.046 107 I CA -0.561 60.709 61.300 -0.050 0.000 1.282 107 I CB 0.901 38.860 38.000 -0.069 0.000 1.409 107 I HN 0.507 nan 8.210 nan 0.000 0.484 108 H N 8.941 127.942 119.070 -0.116 0.000 2.928 108 H HA 0.059 4.615 4.556 0.000 0.000 0.338 108 H C -1.666 173.574 175.328 -0.148 0.000 1.047 108 H CA -1.054 54.907 56.048 -0.145 0.000 1.435 108 H CB 1.482 31.090 29.762 -0.256 0.000 1.428 108 H HN 0.376 nan 8.280 nan 0.000 0.590 109 P HA -0.175 nan 4.420 nan 0.000 0.217 109 P C 1.471 178.759 177.300 -0.019 0.000 1.148 109 P CA 2.219 65.231 63.100 -0.146 0.000 0.828 109 P CB 0.093 31.663 31.700 -0.217 0.000 0.783 110 T N -2.912 111.710 114.554 0.113 0.000 2.857 110 T HA 0.052 4.402 4.350 0.000 0.000 0.266 110 T C 1.150 175.842 174.700 -0.014 0.000 1.048 110 T CA 0.450 62.548 62.100 -0.003 0.000 1.139 110 T CB -1.241 67.407 68.868 -0.366 0.000 0.874 110 T HN 0.118 nan 8.240 nan 0.000 0.455 111 A N 2.107 124.901 122.820 -0.043 0.000 2.558 111 A HA 0.368 4.688 4.320 0.000 0.000 0.262 111 A C 0.340 177.915 177.584 -0.014 0.000 1.049 111 A CA -0.197 51.815 52.037 -0.041 0.000 0.804 111 A CB -0.584 18.381 19.000 -0.059 0.000 0.957 111 A HN 0.434 nan 8.150 nan 0.000 0.520 112 V N 5.544 125.462 119.914 0.007 0.000 2.427 112 V HA 0.224 4.344 4.120 0.000 0.000 0.268 112 V C 0.325 176.420 176.094 0.000 0.000 1.046 112 V CA 0.322 62.627 62.300 0.008 0.000 0.970 112 V CB 0.368 32.208 31.823 0.027 0.000 1.001 112 V HN 0.650 nan 8.190 nan 0.000 0.476 113 I N 4.751 125.313 120.570 -0.013 0.000 2.406 113 I HA 0.341 4.511 4.170 0.000 0.000 0.290 113 I C 0.219 176.334 176.117 -0.003 0.000 0.999 113 I CA -0.652 60.642 61.300 -0.010 0.000 1.124 113 I CB 1.343 39.322 38.000 -0.036 0.000 1.289 113 I HN 0.589 nan 8.210 nan 0.000 0.441 114 H N 8.360 127.393 119.070 -0.061 0.000 2.886 114 H HA 0.086 4.642 4.556 0.000 0.000 0.329 114 H C -1.777 173.491 175.328 -0.099 0.000 1.044 114 H CA -1.004 55.001 56.048 -0.072 0.000 1.456 114 H CB 1.565 31.282 29.762 -0.075 0.000 1.464 114 H HN 0.363 nan 8.280 nan 0.000 0.573 115 P HA -0.215 nan 4.420 nan 0.000 0.219 115 P C 1.344 178.591 177.300 -0.088 0.000 1.158 115 P CA 2.762 65.737 63.100 -0.207 0.000 0.895 115 P CB -0.061 31.463 31.700 -0.294 0.000 0.792 116 T N -4.330 110.243 114.554 0.033 0.000 3.148 116 T HA 0.312 4.662 4.350 0.000 0.000 0.253 116 T C 0.837 175.380 174.700 -0.262 0.000 1.134 116 T CA 0.093 62.061 62.100 -0.220 0.000 1.051 116 T CB -0.663 67.830 68.868 -0.625 0.000 0.959 116 T HN 0.088 nan 8.240 nan 0.000 0.525 117 A N 1.209 123.971 122.820 -0.096 0.000 2.371 117 A HA 0.636 4.956 4.320 0.000 0.000 0.257 117 A C -0.022 177.518 177.584 -0.073 0.000 1.089 117 A CA -0.626 51.358 52.037 -0.087 0.000 0.794 117 A CB -0.051 18.924 19.000 -0.041 0.000 1.029 117 A HN 0.587 nan 8.150 nan 0.000 0.488 118 I N 3.371 123.906 120.570 -0.058 0.000 2.354 118 I HA 0.240 4.410 4.170 0.000 0.000 0.286 118 I C -0.652 175.355 176.117 -0.184 0.000 1.007 118 I CA -0.271 60.984 61.300 -0.074 0.000 1.167 118 I CB 1.104 39.127 38.000 0.038 0.000 1.320 118 I HN 0.393 nan 8.210 nan 0.000 0.458 119 I N 6.014 126.495 120.570 -0.149 0.000 2.336 119 I HA 0.358 4.528 4.170 0.000 0.000 0.292 119 I C 0.588 176.613 176.117 -0.153 0.000 0.991 119 I CA -0.600 60.602 61.300 -0.162 0.000 1.227 119 I CB 1.055 38.988 38.000 -0.111 0.000 1.366 119 I HN 0.501 nan 8.210 nan 0.000 0.466 120 E N 3.784 123.879 120.200 -0.175 0.000 2.622 120 E HA 0.215 4.565 4.350 0.000 0.000 0.255 120 E C -0.521 176.051 176.600 -0.046 0.000 1.313 120 E CA -0.551 55.787 56.400 -0.103 0.000 1.011 120 E CB 0.787 30.429 29.700 -0.096 0.000 1.173 120 E HN 0.395 nan 8.360 nan 0.000 0.601 121 D N 0.010 120.416 120.400 0.010 0.000 2.368 121 D HA 0.043 4.683 4.640 0.000 0.000 0.240 121 D C -0.043 176.327 176.300 0.117 0.000 1.169 121 D CA 0.278 54.319 54.000 0.069 0.000 0.906 121 D CB 0.133 41.036 40.800 0.172 0.000 1.187 121 D HN 0.422 nan 8.370 nan 0.000 0.435 122 H N -2.267 116.775 119.070 -0.047 0.000 2.741 122 H HA -0.156 4.400 4.556 0.000 0.000 0.305 122 H C -0.208 175.078 175.328 -0.070 0.000 1.169 122 H CA 0.262 56.280 56.048 -0.050 0.000 1.144 122 H CB -1.210 28.524 29.762 -0.047 0.000 1.397 122 H HN 0.063 nan 8.280 nan 0.000 0.409 123 V N -0.381 119.523 119.914 -0.018 0.000 2.612 123 V HA 0.492 4.612 4.120 0.000 0.000 0.301 123 V C 0.044 176.099 176.094 -0.064 0.000 1.046 123 V CA -0.360 61.909 62.300 -0.053 0.000 0.946 123 V CB 1.888 33.662 31.823 -0.083 0.000 1.003 123 V HN 0.548 nan 8.190 nan 0.000 0.459 124 C N 7.749 127.003 119.300 -0.076 0.000 2.298 124 C HA 0.678 5.138 4.460 0.000 0.000 0.323 124 C C -0.373 174.472 174.990 -0.242 0.000 1.284 124 C CA -0.738 58.225 59.018 -0.091 0.000 1.577 124 C CB -0.844 26.924 27.740 0.047 0.000 2.249 124 C HN 0.786 nan 8.230 nan 0.000 0.497 125 I N 6.554 127.014 120.570 -0.183 0.000 2.411 125 I HA 0.323 4.493 4.170 0.000 0.000 0.284 125 I C 0.303 176.322 176.117 -0.163 0.000 1.012 125 I CA -0.142 61.028 61.300 -0.216 0.000 1.119 125 I CB 1.210 39.121 38.000 -0.148 0.000 1.261 125 I HN 0.684 nan 8.210 nan 0.000 0.448 126 E N 6.605 126.669 120.200 -0.227 0.000 2.397 126 E HA 0.236 4.586 4.350 0.000 0.000 0.254 126 E C -2.318 174.079 176.600 -0.338 0.000 1.231 126 E CA -1.631 54.655 56.400 -0.190 0.000 0.954 126 E CB 0.209 29.838 29.700 -0.118 0.000 1.024 126 E HN 0.276 nan 8.360 nan 0.000 0.481 127 P HA -0.089 nan 4.420 nan 0.000 0.268 127 P C -0.923 176.042 177.300 -0.559 0.000 1.205 127 P CA 0.659 63.133 63.100 -1.044 0.000 0.771 127 P CB 0.017 30.770 31.700 -1.578 0.000 0.858 128 Y N -1.479 118.663 120.300 -0.264 0.000 4.798 128 Y HA -0.301 4.249 4.550 0.000 0.000 0.237 128 Y C 0.960 176.793 175.900 -0.111 0.000 1.017 128 Y CA -0.005 58.003 58.100 -0.153 0.000 2.010 128 Y CB -2.186 36.188 38.460 -0.144 0.000 1.582 128 Y HN 0.442 nan 8.280 nan 0.000 0.621 129 A N 0.623 123.425 122.820 -0.029 0.000 2.445 129 A HA 0.528 4.848 4.320 0.000 0.000 0.242 129 A C 0.128 177.706 177.584 -0.010 0.000 1.075 129 A CA 0.113 52.130 52.037 -0.033 0.000 0.777 129 A CB 0.439 19.386 19.000 -0.089 0.000 1.013 129 A HN 0.268 nan 8.150 nan 0.000 0.493 130 V N 3.129 123.042 119.914 -0.003 0.000 2.444 130 V HA 0.376 4.496 4.120 0.000 0.000 0.294 130 V C -0.436 175.658 176.094 0.000 0.000 1.022 130 V CA -0.508 61.797 62.300 0.008 0.000 0.850 130 V CB 1.518 33.354 31.823 0.022 0.000 0.992 130 V HN 0.616 nan 8.190 nan 0.000 0.426 131 V N 4.242 124.156 119.914 0.001 0.000 2.347 131 V HA 0.332 4.452 4.120 0.000 0.000 0.280 131 V C 0.342 176.447 176.094 0.018 0.000 1.021 131 V CA -0.411 61.887 62.300 -0.004 0.000 0.847 131 V CB 1.233 33.041 31.823 -0.025 0.000 0.990 131 V HN 1.018 nan 8.190 nan 0.000 0.444 132 C N 3.711 123.011 119.300 0.001 0.000 2.560 132 C HA 0.362 4.822 4.460 0.000 0.000 0.334 132 C C 0.923 175.839 174.990 -0.123 0.000 1.404 132 C CA -0.805 58.196 59.018 -0.028 0.000 2.410 132 C CB 0.341 28.066 27.740 -0.025 0.000 2.268 132 C HN 0.977 nan 8.230 nan 0.000 0.673 133 Q N -0.268 119.313 119.800 -0.365 0.000 2.349 133 Q HA 0.070 4.410 4.340 0.000 0.000 0.287 133 Q C -0.210 175.558 176.000 -0.387 0.000 1.044 133 Q CA 0.372 55.794 55.803 -0.635 0.000 0.918 133 Q CB -0.332 27.893 28.738 -0.856 0.000 1.242 133 Q HN 0.843 nan 8.270 nan 0.000 0.405 134 H N -0.856 117.956 119.070 -0.431 0.000 2.822 134 H HA -0.208 4.349 4.556 0.000 0.000 0.295 134 H C -0.421 174.710 175.328 -0.329 0.000 1.151 134 H CA 0.736 56.481 56.048 -0.505 0.000 1.151 134 H CB -1.607 27.455 29.762 -1.168 0.000 1.343 134 H HN 0.785 nan 8.280 nan 0.000 0.382 135 A N 0.440 123.195 122.820 -0.109 0.000 2.316 135 A HA 0.448 4.768 4.320 0.000 0.000 0.284 135 A C 0.085 177.698 177.584 0.049 0.000 1.115 135 A CA -0.350 51.681 52.037 -0.010 0.000 0.812 135 A CB 0.566 19.556 19.000 -0.017 0.000 1.064 135 A HN 0.531 nan 8.150 nan 0.000 0.489 136 H N 2.468 121.532 119.070 -0.011 0.000 2.786 136 H HA 0.410 4.966 4.556 0.000 0.000 0.284 136 H C -1.453 173.874 175.328 -0.003 0.000 1.104 136 H CA -0.280 55.766 56.048 -0.004 0.000 1.339 136 H CB 0.872 30.642 29.762 0.014 0.000 1.427 136 H HN 0.335 nan 8.280 nan 0.000 0.497 137 V N 4.991 124.775 119.914 -0.217 0.000 2.408 137 V HA 0.224 4.344 4.120 0.000 0.000 0.267 137 V C 1.386 177.336 176.094 -0.240 0.000 1.047 137 V CA -0.286 61.918 62.300 -0.160 0.000 0.937 137 V CB 0.938 32.682 31.823 -0.131 0.000 0.999 137 V HN 0.811 nan 8.190 nan 0.000 0.472 138 G N 4.000 112.744 108.800 -0.094 0.000 2.684 138 G HA2 0.344 4.304 3.960 0.000 0.000 0.255 138 G HA3 0.344 4.304 3.960 0.000 0.000 0.255 138 G C 0.365 175.236 174.900 -0.048 0.000 1.219 138 G CA -0.108 44.971 45.100 -0.035 0.000 0.901 138 G HN 0.890 nan 8.290 nan 0.000 0.548 139 S N -0.895 114.801 115.700 -0.008 0.000 2.564 139 S HA 0.433 4.903 4.470 0.000 0.000 0.278 139 S C 1.034 175.577 174.600 -0.096 0.000 1.333 139 S CA 0.438 58.626 58.200 -0.020 0.000 1.048 139 S CB 1.247 64.459 63.200 0.020 0.000 0.900 139 S HN 2.357 nan 8.310 nan 0.000 0.505 140 A N 0.360 123.101 122.820 -0.132 0.000 2.822 140 A HA -0.150 4.170 4.320 0.000 0.000 0.287 140 A C 0.508 177.940 177.584 -0.253 0.000 1.479 140 A CA 0.417 52.280 52.037 -0.290 0.000 0.779 140 A CB -2.697 15.843 19.000 -0.767 0.000 1.022 140 A HN 0.947 nan 8.150 nan 0.000 0.532 141 C N 0.126 119.356 119.300 -0.118 0.000 2.349 141 C HA 0.747 5.207 4.460 0.000 0.000 0.361 141 C C 0.529 175.472 174.990 -0.079 0.000 1.189 141 C CA -0.412 58.562 59.018 -0.073 0.000 2.155 141 C CB 1.289 28.990 27.740 -0.064 0.000 2.336 141 C HN 0.669 nan 8.230 nan 0.000 0.540 142 H N 2.346 121.254 119.070 -0.271 0.000 2.646 142 H HA 0.440 4.996 4.556 0.000 0.000 0.328 142 H C -1.324 173.750 175.328 -0.423 0.000 0.998 142 H CA -0.461 55.316 56.048 -0.452 0.000 1.225 142 H CB 0.866 30.049 29.762 -0.965 0.000 1.457 142 H HN 0.462 nan 8.280 nan 0.000 0.505 143 I N 4.903 125.073 120.570 -0.667 0.000 2.306 143 I HA 0.175 4.345 4.170 0.000 0.000 0.288 143 I C 1.411 177.186 176.117 -0.570 0.000 1.036 143 I CA -0.348 60.681 61.300 -0.453 0.000 1.221 143 I CB 0.481 38.322 38.000 -0.266 0.000 1.385 143 I HN 0.634 nan 8.210 nan 0.000 0.472 144 G N 4.008 112.607 108.800 -0.336 0.000 2.664 144 G HA2 0.085 4.045 3.960 0.000 0.000 0.242 144 G HA3 0.085 4.045 3.960 0.000 0.000 0.242 144 G C 0.248 175.094 174.900 -0.090 0.000 1.225 144 G CA -0.260 44.768 45.100 -0.119 0.000 0.849 144 G HN 0.607 nan 8.290 nan 0.000 0.581 145 S N -0.329 115.357 115.700 -0.023 0.000 2.544 145 S HA 0.386 4.856 4.470 0.000 0.000 0.290 145 S C 1.649 176.243 174.600 -0.010 0.000 1.276 145 S CA 1.150 59.318 58.200 -0.054 0.000 1.075 145 S CB -0.163 63.018 63.200 -0.033 0.000 0.849 145 S HN 2.191 nan 8.310 nan 0.000 0.494 146 G N 3.731 112.524 108.800 -0.012 0.000 2.184 146 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 146 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 146 G C 0.337 175.246 174.900 0.015 0.000 0.975 146 G CA 0.383 45.500 45.100 0.029 0.000 0.642 146 G HN 0.863 nan 8.290 nan 0.000 0.536 147 S N -1.042 114.657 115.700 -0.001 0.000 2.600 147 S HA 0.545 5.015 4.470 0.000 0.000 0.265 147 S C 0.367 174.965 174.600 -0.002 0.000 1.325 147 S CA 0.152 58.353 58.200 0.003 0.000 1.002 147 S CB 1.962 65.158 63.200 -0.006 0.000 0.921 147 S HN 0.838 nan 8.310 nan 0.000 0.554 148 V N 3.065 122.983 119.914 0.007 0.000 2.483 148 V HA 0.368 4.488 4.120 0.000 0.000 0.297 148 V C -0.673 175.428 176.094 0.011 0.000 1.027 148 V CA -0.666 61.639 62.300 0.009 0.000 0.855 148 V CB 1.460 33.293 31.823 0.017 0.000 0.995 148 V HN 0.647 nan 8.190 nan 0.000 0.424 149 I N 4.325 124.897 120.570 0.004 0.000 2.297 149 I HA 0.400 4.570 4.170 0.000 0.000 0.291 149 I C 1.131 177.259 176.117 0.019 0.000 1.033 149 I CA 0.187 61.492 61.300 0.010 0.000 1.253 149 I CB 0.902 38.899 38.000 -0.004 0.000 1.396 149 I HN 0.710 nan 8.210 nan 0.000 0.476 150 G N 4.554 113.375 108.800 0.035 0.000 2.667 150 G HA2 0.367 4.327 3.960 0.000 0.000 0.250 150 G HA3 0.367 4.327 3.960 0.000 0.000 0.250 150 G C 0.265 175.198 174.900 0.056 0.000 1.212 150 G CA -0.372 44.756 45.100 0.047 0.000 0.874 150 G HN 0.820 nan 8.290 nan 0.000 0.561 151 A N -0.345 122.519 122.820 0.074 0.000 2.540 151 A HA 0.399 4.719 4.320 0.000 0.000 0.239 151 A C 0.217 177.944 177.584 0.238 0.000 1.061 151 A CA 0.323 52.421 52.037 0.103 0.000 0.758 151 A CB -0.568 18.537 19.000 0.175 0.000 0.991 151 A HN 1.334 nan 8.150 nan 0.000 0.502 152 Y N 0.467 120.801 120.300 0.057 0.000 4.324 152 Y HA -0.235 4.315 4.550 0.000 0.000 0.224 152 Y C 0.935 176.868 175.900 0.055 0.000 1.113 152 Y CA 0.983 59.121 58.100 0.063 0.000 1.887 152 Y CB -2.287 36.189 38.460 0.026 0.000 1.602 152 Y HN 0.566 nan 8.280 nan 0.000 0.654 153 S N 0.119 115.905 115.700 0.145 0.000 2.585 153 S HA 0.651 5.121 4.470 0.000 0.000 0.277 153 S C 0.470 175.133 174.600 0.105 0.000 1.241 153 S CA -0.219 58.047 58.200 0.110 0.000 1.041 153 S CB 1.571 64.821 63.200 0.083 0.000 0.987 153 S HN 0.322 nan 8.310 nan 0.000 0.512 154 T N -0.848 113.765 114.554 0.098 0.000 2.809 154 T HA 0.581 4.931 4.350 0.000 0.000 0.284 154 T C -0.722 174.035 174.700 0.096 0.000 0.992 154 T CA -0.721 61.452 62.100 0.121 0.000 0.957 154 T CB 0.761 69.687 68.868 0.097 0.000 0.942 154 T HN 0.222 nan 8.240 nan 0.000 0.439 155 V N 3.752 123.725 119.914 0.098 0.000 2.294 155 V HA 0.604 4.724 4.120 0.000 0.000 0.272 155 V C 1.280 177.426 176.094 0.088 0.000 1.027 155 V CA -0.645 61.696 62.300 0.067 0.000 0.823 155 V CB 0.720 32.559 31.823 0.027 0.000 1.030 155 V HN 1.189 nan 8.190 nan 0.000 0.457 156 G N 4.007 112.859 108.800 0.087 0.000 2.554 156 G HA2 0.288 4.248 3.960 0.000 0.000 0.238 156 G HA3 0.288 4.248 3.960 0.000 0.000 0.238 156 G C 0.207 175.167 174.900 0.101 0.000 1.259 156 G CA -0.373 44.784 45.100 0.096 0.000 0.843 156 G HN 0.953 nan 8.290 nan 0.000 0.582 157 E N -0.095 120.177 120.200 0.120 0.000 2.467 157 E HA -0.066 4.284 4.350 0.000 0.000 0.264 157 E C 0.201 176.936 176.600 0.226 0.000 1.020 157 E CA 0.148 56.638 56.400 0.151 0.000 0.945 157 E CB 0.086 29.908 29.700 0.203 0.000 0.942 157 E HN 0.766 nan 8.360 nan 0.000 0.449 158 H N -0.408 118.693 119.070 0.052 0.000 3.395 158 H HA -0.161 4.395 4.556 0.000 0.000 0.222 158 H C -0.438 174.947 175.328 0.094 0.000 1.099 158 H CA 0.817 56.907 56.048 0.069 0.000 1.182 158 H CB -1.477 28.318 29.762 0.056 0.000 1.188 158 H HN 0.534 nan 8.280 nan 0.000 0.317 159 S N -0.560 115.232 115.700 0.154 0.000 2.584 159 S HA 0.252 4.722 4.470 0.000 0.000 0.270 159 S C -0.034 174.665 174.600 0.164 0.000 1.346 159 S CA -0.292 57.995 58.200 0.145 0.000 1.018 159 S CB 0.996 64.255 63.200 0.098 0.000 0.899 159 S HN 0.344 nan 8.310 nan 0.000 0.542 160 Y N 2.256 122.588 120.300 0.053 0.000 2.526 160 Y HA 0.383 4.933 4.550 0.000 0.000 0.328 160 Y C -0.895 175.019 175.900 0.024 0.000 0.995 160 Y CA -0.799 57.315 58.100 0.023 0.000 1.304 160 Y CB 0.339 38.769 38.460 -0.049 0.000 1.096 160 Y HN 0.404 nan 8.280 nan 0.000 0.499 161 I N 5.504 126.051 120.570 -0.037 0.000 2.352 161 I HA 0.138 4.308 4.170 0.000 0.000 0.290 161 I C 0.722 176.851 176.117 0.020 0.000 1.036 161 I CA -0.173 61.146 61.300 0.032 0.000 1.336 161 I CB 0.116 38.105 38.000 -0.019 0.000 1.407 161 I HN 0.585 nan 8.210 nan 0.000 0.497 162 H N 6.763 125.951 119.070 0.196 0.000 2.534 162 H HA 0.286 4.842 4.556 0.000 0.000 0.364 162 H C -2.008 173.397 175.328 0.128 0.000 1.328 162 H CA -1.294 54.889 56.048 0.225 0.000 1.415 162 H CB 0.846 30.736 29.762 0.214 0.000 1.573 162 H HN 0.244 nan 8.280 nan 0.000 0.601 163 P HA -0.056 nan 4.420 nan 0.000 0.268 163 P C -0.303 177.065 177.300 0.113 0.000 1.208 163 P CA 0.206 63.396 63.100 0.151 0.000 0.777 163 P CB 0.448 32.241 31.700 0.155 0.000 0.875 164 R N -1.430 119.112 120.500 0.069 0.000 3.188 164 R HA -0.127 4.213 4.340 0.000 0.000 0.247 164 R C -1.096 175.238 176.300 0.056 0.000 0.918 164 R CA 0.351 56.482 56.100 0.052 0.000 0.629 164 R CB -2.984 27.344 30.300 0.048 0.000 1.087 164 R HN 0.259 nan 8.270 nan 0.000 0.462 165 V N 0.959 120.906 119.914 0.054 0.000 2.495 165 V HA 0.386 4.506 4.120 0.000 0.000 0.298 165 V C 0.502 176.620 176.094 0.040 0.000 1.031 165 V CA -0.906 61.427 62.300 0.055 0.000 0.871 165 V CB 2.533 34.401 31.823 0.075 0.000 0.988 165 V HN 0.136 nan 8.190 nan 0.000 0.432 166 V N 6.537 126.474 119.914 0.038 0.000 2.318 166 V HA 0.448 4.568 4.120 0.000 0.000 0.271 166 V C -0.037 176.080 176.094 0.038 0.000 1.030 166 V CA -0.266 62.055 62.300 0.034 0.000 0.844 166 V CB 0.865 32.707 31.823 0.032 0.000 1.015 166 V HN 0.644 nan 8.190 nan 0.000 0.460 167 I N 5.530 126.122 120.570 0.037 0.000 2.304 167 I HA 0.435 4.605 4.170 0.000 0.000 0.291 167 I C 0.766 176.910 176.117 0.045 0.000 1.018 167 I CA -0.229 61.096 61.300 0.041 0.000 1.260 167 I CB 0.882 38.906 38.000 0.040 0.000 1.390 167 I HN 0.518 nan 8.210 nan 0.000 0.475 168 R N 3.724 124.254 120.500 0.051 0.000 2.546 168 R HA 0.266 4.606 4.340 0.000 0.000 0.266 168 R C -0.256 176.086 176.300 0.069 0.000 1.086 168 R CA -0.913 55.221 56.100 0.057 0.000 1.160 168 R CB 0.732 31.067 30.300 0.057 0.000 1.138 168 R HN 0.539 nan 8.270 nan 0.000 0.567 169 E N 1.422 121.668 120.200 0.077 0.000 2.653 169 E HA -0.151 4.199 4.350 0.000 0.000 0.264 169 E C -0.549 176.109 176.600 0.097 0.000 0.949 169 E CA 0.332 56.792 56.400 0.100 0.000 0.953 169 E CB 0.054 29.814 29.700 0.099 0.000 0.925 169 E HN 0.404 nan 8.360 nan 0.000 0.475 170 R N -0.228 120.344 120.500 0.120 0.000 3.201 170 R HA -0.131 4.209 4.340 0.000 0.000 0.254 170 R C -1.314 175.035 176.300 0.081 0.000 0.978 170 R CA 0.377 56.537 56.100 0.100 0.000 0.661 170 R CB -1.599 28.742 30.300 0.068 0.000 1.170 170 R HN 0.390 nan 8.270 nan 0.000 0.430 171 V N 0.846 120.807 119.914 0.079 0.000 2.487 171 V HA 0.286 4.406 4.120 0.000 0.000 0.298 171 V C 0.308 176.433 176.094 0.052 0.000 1.028 171 V CA -0.438 61.898 62.300 0.060 0.000 0.860 171 V CB 1.941 33.799 31.823 0.057 0.000 0.991 171 V HN 0.325 nan 8.190 nan 0.000 0.427 172 S N 6.618 122.336 115.700 0.032 0.000 2.430 172 S HA 0.551 5.021 4.470 0.000 0.000 0.289 172 S C -0.492 174.123 174.600 0.024 0.000 1.143 172 S CA -0.623 57.590 58.200 0.022 0.000 1.067 172 S CB -0.020 63.174 63.200 -0.009 0.000 0.964 172 S HN 0.476 nan 8.310 nan 0.000 0.485 173 I N 5.037 125.630 120.570 0.037 0.000 2.336 173 I HA 0.370 4.540 4.170 0.000 0.000 0.292 173 I C 1.369 177.510 176.117 0.040 0.000 0.991 173 I CA -0.480 60.843 61.300 0.039 0.000 1.227 173 I CB 0.707 38.736 38.000 0.049 0.000 1.366 173 I HN 0.777 nan 8.210 nan 0.000 0.466 174 G N 6.171 114.990 108.800 0.032 0.000 2.486 174 G HA2 0.206 4.167 3.960 0.000 0.000 0.272 174 G HA3 0.206 4.167 3.960 0.000 0.000 0.272 174 G C -0.045 174.884 174.900 0.050 0.000 1.426 174 G CA -0.555 44.563 45.100 0.030 0.000 1.058 174 G HN 0.562 nan 8.290 nan 0.000 0.531 175 K N 0.384 120.813 120.400 0.047 0.000 2.218 175 K HA 0.250 4.570 4.320 0.000 0.000 0.276 175 K C 0.743 177.388 176.600 0.075 0.000 1.022 175 K CA -0.103 56.225 56.287 0.068 0.000 0.946 175 K CB 0.963 33.493 32.500 0.050 0.000 1.000 175 K HN 0.705 nan 8.250 nan 0.000 0.468 176 R N -1.187 119.383 120.500 0.115 0.000 3.610 176 R HA -0.191 4.149 4.340 0.000 0.000 0.274 176 R C -0.979 175.385 176.300 0.105 0.000 1.123 176 R CA 0.270 56.446 56.100 0.127 0.000 0.747 176 R CB -2.764 27.590 30.300 0.091 0.000 1.149 176 R HN 0.212 nan 8.270 nan 0.000 0.471 177 V N 1.928 121.902 119.914 0.100 0.000 2.637 177 V HA 0.257 4.378 4.120 0.000 0.000 0.296 177 V C 1.058 177.229 176.094 0.129 0.000 1.046 177 V CA 0.154 62.509 62.300 0.092 0.000 1.066 177 V CB 1.104 32.971 31.823 0.073 0.000 0.968 177 V HN 0.262 nan 8.190 nan 0.000 0.483 178 I N 6.026 126.673 120.570 0.129 0.000 2.355 178 I HA 0.462 4.632 4.170 0.000 0.000 0.288 178 I C -0.345 175.882 176.117 0.182 0.000 0.999 178 I CA -0.117 61.293 61.300 0.183 0.000 1.163 178 I CB 1.269 39.364 38.000 0.158 0.000 1.316 178 I HN 0.382 nan 8.210 nan 0.000 0.454 179 I N 5.884 126.593 120.570 0.232 0.000 2.330 179 I HA 0.253 4.423 4.170 0.000 0.000 0.289 179 I C 0.221 176.514 176.117 0.294 0.000 1.001 179 I CA -0.799 60.621 61.300 0.200 0.000 1.193 179 I CB 1.085 39.172 38.000 0.145 0.000 1.345 179 I HN 0.531 nan 8.210 nan 0.000 0.461 180 Q N 6.589 126.490 119.800 0.168 0.000 2.584 180 Q HA 0.241 4.581 4.340 0.000 0.000 0.235 180 Q C -2.230 173.818 176.000 0.079 0.000 1.079 180 Q CA -1.378 54.446 55.803 0.035 0.000 0.977 180 Q CB 0.074 28.783 28.738 -0.049 0.000 1.293 180 Q HN 0.306 nan 8.270 nan 0.000 0.553 181 P HA 0.114 nan 4.420 nan 0.000 0.275 181 P C 0.395 177.726 177.300 0.052 0.000 1.228 181 P CA 0.591 63.742 63.100 0.085 0.000 0.786 181 P CB 0.484 32.221 31.700 0.062 0.000 0.927 182 G N 0.616 109.452 108.800 0.059 0.000 2.205 182 G HA2 -0.208 3.752 3.960 0.000 0.000 0.261 182 G HA3 -0.208 3.752 3.960 0.000 0.000 0.261 182 G C 0.473 175.395 174.900 0.037 0.000 0.980 182 G CA 0.097 45.221 45.100 0.041 0.000 0.632 182 G HN 0.856 nan 8.290 nan 0.000 0.533 183 A N -0.456 122.391 122.820 0.045 0.000 2.425 183 A HA 0.640 4.960 4.320 0.000 0.000 0.242 183 A C 0.298 177.907 177.584 0.040 0.000 1.077 183 A CA 0.723 52.785 52.037 0.040 0.000 0.781 183 A CB 0.975 20.004 19.000 0.049 0.000 1.020 183 A HN 1.220 nan 8.150 nan 0.000 0.494 184 V N 3.806 123.741 119.914 0.034 0.000 2.483 184 V HA 0.344 4.464 4.120 0.000 0.000 0.297 184 V C -0.653 175.462 176.094 0.035 0.000 1.027 184 V CA -0.464 61.856 62.300 0.034 0.000 0.855 184 V CB 1.315 33.155 31.823 0.029 0.000 0.995 184 V HN 0.674 nan 8.190 nan 0.000 0.424 185 I N 3.420 124.013 120.570 0.040 0.000 2.404 185 I HA 0.605 4.775 4.170 0.000 0.000 0.293 185 I C 1.075 177.220 176.117 0.046 0.000 0.992 185 I CA -0.161 61.163 61.300 0.041 0.000 1.149 185 I CB 0.953 38.979 38.000 0.043 0.000 1.315 185 I HN 0.888 nan 8.210 nan 0.000 0.446 186 G N 4.382 113.211 108.800 0.050 0.000 2.182 186 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 186 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 186 G C 0.280 175.215 174.900 0.058 0.000 1.042 186 G CA 0.382 45.517 45.100 0.059 0.000 0.775 186 G HN 0.854 nan 8.290 nan 0.000 0.501 187 S N -1.406 114.324 115.700 0.049 0.000 2.608 187 S HA 0.519 4.989 4.470 0.000 0.000 0.261 187 S C 1.109 175.727 174.600 0.031 0.000 1.314 187 S CA -0.177 58.049 58.200 0.043 0.000 0.992 187 S CB 1.685 64.907 63.200 0.038 0.000 0.935 187 S HN 1.397 nan 8.310 nan 0.000 0.564 188 C N 2.185 121.489 119.300 0.008 0.000 2.637 188 C HA 0.598 5.058 4.460 0.000 0.000 0.418 188 C C 1.312 176.178 174.990 -0.207 0.000 1.319 188 C CA 0.034 58.986 59.018 -0.110 0.000 1.949 188 C CB -1.346 26.349 27.740 -0.076 0.000 2.639 188 C HN 0.999 nan 8.230 nan 0.000 0.594 189 G N 4.006 112.519 108.800 -0.479 0.000 2.527 189 G HA2 0.319 4.279 3.960 0.000 0.000 0.248 189 G HA3 0.319 4.279 3.960 0.000 0.000 0.248 189 G C -0.450 174.190 174.900 -0.433 0.000 1.231 189 G CA -0.411 44.516 45.100 -0.288 0.000 0.838 189 G HN 0.789 nan 8.290 nan 0.000 0.570 190 F N 2.361 122.186 119.950 -0.209 0.000 2.679 190 F HA 0.476 5.003 4.527 0.000 0.000 0.351 190 F C 0.838 176.438 175.800 -0.332 0.000 1.279 190 F CA -0.654 57.219 58.000 -0.211 0.000 1.227 190 F CB -0.082 38.939 39.000 0.034 0.000 1.623 190 F HN 0.410 nan 8.300 nan 0.000 0.666 191 G N 3.465 111.763 108.800 -0.837 0.000 2.643 191 G HA2 0.528 4.488 3.960 0.000 0.000 0.305 191 G HA3 0.528 4.488 3.960 0.000 0.000 0.305 191 G C -2.020 172.304 174.900 -0.959 0.000 1.387 191 G CA -0.413 44.303 45.100 -0.641 0.000 0.982 191 G HN 0.329 nan 8.290 nan 0.000 0.501 192 Y N 0.360 120.560 120.300 -0.168 0.000 2.581 192 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 192 Y C 0.043 175.928 175.900 -0.026 0.000 1.036 192 Y CA -1.158 56.882 58.100 -0.100 0.000 1.042 192 Y CB 2.369 40.764 38.460 -0.109 0.000 1.289 192 Y HN 0.356 nan 8.280 nan 0.000 0.471 193 V N 1.904 121.918 119.914 0.167 0.000 2.427 193 V HA 0.092 4.212 4.120 0.000 0.000 0.268 193 V C -0.152 176.013 176.094 0.118 0.000 1.046 193 V CA -0.372 61.989 62.300 0.102 0.000 0.970 193 V CB 0.451 32.315 31.823 0.068 0.000 1.001 193 V HN 0.816 nan 8.190 nan 0.000 0.476 194 T N 4.588 119.201 114.554 0.098 0.000 2.978 194 T HA 0.101 4.451 4.350 0.000 0.000 0.278 194 T C 0.639 175.340 174.700 0.002 0.000 0.945 194 T CA 0.213 62.356 62.100 0.073 0.000 1.070 194 T CB 0.265 69.186 68.868 0.088 0.000 0.948 194 T HN 0.771 nan 8.240 nan 0.000 0.617 195 S N 2.351 118.029 115.700 -0.036 0.000 2.634 195 S HA 0.401 4.871 4.470 0.000 0.000 0.254 195 S C 1.766 176.332 174.600 -0.055 0.000 1.299 195 S CA -0.077 58.107 58.200 -0.027 0.000 0.974 195 S CB 0.335 63.536 63.200 0.002 0.000 1.001 195 S HN 0.709 nan 8.310 nan 0.000 0.584 196 A N 0.386 123.162 122.820 -0.073 0.000 1.984 196 A HA 0.266 4.586 4.320 0.000 0.000 0.214 196 A C 1.474 178.893 177.584 -0.274 0.000 1.173 196 A CA 0.491 52.410 52.037 -0.195 0.000 0.673 196 A CB -0.654 18.171 19.000 -0.292 0.000 0.830 196 A HN 0.763 nan 8.150 nan 0.000 0.453 197 F N -0.106 119.809 119.950 -0.058 0.000 2.804 197 F HA 0.314 4.841 4.527 0.000 0.000 0.303 197 F C 1.842 177.590 175.800 -0.086 0.000 1.154 197 F CA 0.808 58.773 58.000 -0.059 0.000 1.401 197 F CB 0.175 39.145 39.000 -0.051 0.000 1.106 197 F HN 0.374 nan 8.300 nan 0.000 0.568 198 G N -0.125 108.671 108.800 -0.006 0.000 2.176 198 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 198 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 198 G C 0.345 175.048 174.900 -0.329 0.000 0.979 198 G CA -0.277 44.761 45.100 -0.104 0.000 0.641 198 G HN 0.384 nan 8.290 nan 0.000 0.530 199 Q N 0.230 119.884 119.800 -0.243 0.000 2.382 199 Q HA 0.519 4.859 4.340 0.000 0.000 0.229 199 Q C -0.325 175.379 176.000 -0.493 0.000 1.006 199 Q CA -0.263 55.342 55.803 -0.330 0.000 0.916 199 Q CB 0.662 29.351 28.738 -0.083 0.000 1.235 199 Q HN 0.573 nan 8.270 nan 0.000 0.512 200 H N 0.996 120.045 119.070 -0.035 0.000 2.646 200 H HA 0.331 4.887 4.556 0.000 0.000 0.328 200 H C -0.947 174.350 175.328 -0.051 0.000 0.998 200 H CA -0.671 55.330 56.048 -0.078 0.000 1.225 200 H CB 1.470 31.083 29.762 -0.249 0.000 1.457 200 H HN 0.306 nan 8.280 nan 0.000 0.505 201 K N 1.954 122.448 120.400 0.157 0.000 2.235 201 K HA 0.164 4.484 4.320 0.000 0.000 0.266 201 K C -0.508 176.286 176.600 0.324 0.000 0.980 201 K CA -0.686 55.708 56.287 0.179 0.000 0.849 201 K CB 0.670 33.241 32.500 0.119 0.000 1.098 201 K HN 0.587 nan 8.250 nan 0.000 0.445 202 H N 3.057 122.282 119.070 0.258 0.000 2.871 202 H HA 0.253 4.809 4.556 0.000 0.000 0.355 202 H C -0.938 174.485 175.328 0.159 0.000 1.092 202 H CA 0.666 56.905 56.048 0.318 0.000 1.420 202 H CB 0.399 30.291 29.762 0.217 0.000 1.400 202 H HN 0.451 nan 8.280 nan 0.000 0.604 203 L N 4.813 125.668 121.223 -0.613 0.000 2.376 203 L HA 0.301 4.641 4.340 0.000 0.000 0.275 203 L C -0.229 176.382 176.870 -0.430 0.000 0.987 203 L CA -0.856 53.765 54.840 -0.366 0.000 0.828 203 L CB 1.756 43.705 42.059 -0.182 0.000 1.249 203 L HN 0.608 nan 8.230 nan 0.000 0.409 204 K N 2.576 122.902 120.400 -0.124 0.000 2.382 204 K HA 0.139 4.459 4.320 0.000 0.000 0.286 204 K C -0.674 175.989 176.600 0.104 0.000 1.062 204 K CA -0.236 56.088 56.287 0.062 0.000 1.000 204 K CB 0.022 32.589 32.500 0.112 0.000 0.954 204 K HN 0.342 nan 8.250 nan 0.000 0.470 205 H N 2.909 121.928 119.070 -0.084 0.000 2.690 205 H HA 0.089 4.645 4.556 0.000 0.000 0.314 205 H C 0.639 175.967 175.328 -0.000 0.000 1.069 205 H CA -0.074 55.939 56.048 -0.058 0.000 1.436 205 H CB 0.585 30.299 29.762 -0.080 0.000 1.462 205 H HN 0.468 nan 8.280 nan 0.000 0.511 206 L N 2.093 123.362 121.223 0.075 0.000 2.920 206 L HA 0.295 4.635 4.340 0.000 0.000 0.257 206 L C 1.470 178.380 176.870 0.067 0.000 1.150 206 L CA -0.082 54.797 54.840 0.065 0.000 0.959 206 L CB 0.509 42.591 42.059 0.039 0.000 1.321 206 L HN 0.636 nan 8.230 nan 0.000 0.555 207 G N 0.858 109.692 108.800 0.058 0.000 2.554 207 G HA2 0.104 4.064 3.960 0.000 0.000 0.238 207 G HA3 0.104 4.064 3.960 0.000 0.000 0.238 207 G C -0.024 174.948 174.900 0.120 0.000 1.259 207 G CA -0.315 44.818 45.100 0.055 0.000 0.843 207 G HN -0.065 nan 8.290 nan 0.000 0.582 208 K N -0.323 120.214 120.400 0.229 0.000 2.202 208 K HA 0.264 4.584 4.320 0.000 0.000 0.264 208 K C -0.346 176.344 176.600 0.150 0.000 1.010 208 K CA -0.323 56.084 56.287 0.199 0.000 0.940 208 K CB 1.826 34.446 32.500 0.199 0.000 0.983 208 K HN 0.147 nan 8.250 nan 0.000 0.475 209 V N 4.339 124.304 119.914 0.086 0.000 2.357 209 V HA 0.342 4.462 4.120 0.000 0.000 0.284 209 V C 0.051 176.159 176.094 0.024 0.000 1.018 209 V CA -0.703 61.631 62.300 0.058 0.000 0.841 209 V CB 0.989 32.844 31.823 0.054 0.000 0.991 209 V HN 0.541 nan 8.190 nan 0.000 0.437 210 I N 6.055 126.625 120.570 -0.000 0.000 2.330 210 I HA 0.419 4.589 4.170 0.000 0.000 0.289 210 I C -0.643 175.464 176.117 -0.017 0.000 1.001 210 I CA -0.369 60.914 61.300 -0.028 0.000 1.193 210 I CB 1.414 39.368 38.000 -0.078 0.000 1.345 210 I HN 0.335 nan 8.210 nan 0.000 0.461 211 I N 6.588 127.154 120.570 -0.007 0.000 2.328 211 I HA 0.329 4.499 4.170 0.000 0.000 0.287 211 I C 0.624 176.735 176.117 -0.010 0.000 1.012 211 I CA -0.379 60.918 61.300 -0.005 0.000 1.195 211 I CB 0.693 38.701 38.000 0.013 0.000 1.350 211 I HN 0.645 nan 8.210 nan 0.000 0.464 212 E N 3.853 124.037 120.200 -0.028 0.000 2.620 212 E HA 0.096 4.446 4.350 0.000 0.000 0.255 212 E C -0.447 176.140 176.600 -0.021 0.000 1.346 212 E CA -0.660 55.721 56.400 -0.032 0.000 1.013 212 E CB 0.763 30.429 29.700 -0.057 0.000 1.131 212 E HN 0.415 nan 8.360 nan 0.000 0.608 213 D N 1.418 121.806 120.400 -0.020 0.000 2.400 213 D HA -0.044 4.596 4.640 0.000 0.000 0.238 213 D C -0.076 176.218 176.300 -0.011 0.000 1.157 213 D CA 0.599 54.597 54.000 -0.004 0.000 0.889 213 D CB 0.255 41.055 40.800 -0.001 0.000 1.199 213 D HN 0.402 nan 8.370 nan 0.000 0.436 214 D N -1.065 119.344 120.400 0.015 0.000 3.012 214 D HA -0.159 4.481 4.640 0.000 0.000 0.222 214 D C -0.362 175.947 176.300 0.014 0.000 1.167 214 D CA 0.413 54.427 54.000 0.023 0.000 0.854 214 D CB -1.092 39.727 40.800 0.032 0.000 1.107 214 D HN 0.087 nan 8.370 nan 0.000 0.421 215 V N 0.622 120.541 119.914 0.010 0.000 2.644 215 V HA 0.262 4.382 4.120 0.000 0.000 0.295 215 V C 0.634 176.748 176.094 0.033 0.000 1.053 215 V CA 0.013 62.316 62.300 0.006 0.000 0.987 215 V CB 1.990 33.809 31.823 -0.007 0.000 1.006 215 V HN -0.010 nan 8.190 nan 0.000 0.472 216 E N 3.844 124.064 120.200 0.033 0.000 2.224 216 E HA 0.568 4.918 4.350 0.000 0.000 0.265 216 E C -1.328 175.297 176.600 0.041 0.000 0.878 216 E CA -0.500 55.928 56.400 0.048 0.000 0.759 216 E CB 2.512 32.240 29.700 0.047 0.000 1.164 216 E HN 0.503 nan 8.360 nan 0.000 0.414 217 I N 2.167 122.769 120.570 0.054 0.000 2.406 217 I HA 0.329 4.499 4.170 0.000 0.000 0.290 217 I C 0.753 176.897 176.117 0.045 0.000 0.999 217 I CA -0.557 60.770 61.300 0.044 0.000 1.124 217 I CB 1.776 39.804 38.000 0.047 0.000 1.289 217 I HN 0.531 nan 8.210 nan 0.000 0.441 218 G N 3.832 112.648 108.800 0.028 0.000 2.621 218 G HA2 0.539 4.499 3.960 0.000 0.000 0.271 218 G HA3 0.539 4.499 3.960 0.000 0.000 0.271 218 G C -0.141 174.767 174.900 0.015 0.000 1.236 218 G CA -0.492 44.617 45.100 0.016 0.000 0.958 218 G HN 0.765 nan 8.290 nan 0.000 0.512 219 A N -0.093 122.727 122.820 0.001 0.000 2.477 219 A HA 0.405 4.725 4.320 0.000 0.000 0.246 219 A C 1.104 178.693 177.584 0.008 0.000 1.078 219 A CA 0.264 52.301 52.037 0.001 0.000 0.770 219 A CB -0.119 18.872 19.000 -0.014 0.000 1.011 219 A HN 0.962 nan 8.150 nan 0.000 0.494 220 N N -0.212 118.496 118.700 0.015 0.000 2.809 220 N HA -0.147 4.593 4.740 0.000 0.000 0.244 220 N C 0.224 175.741 175.510 0.011 0.000 1.018 220 N CA 1.841 54.900 53.050 0.013 0.000 0.917 220 N CB -2.027 36.465 38.487 0.008 0.000 1.130 220 N HN 0.740 nan 8.380 nan 0.000 0.591 221 T N 1.366 115.928 114.554 0.013 0.000 2.934 221 T HA 0.260 4.610 4.350 0.000 0.000 0.306 221 T C 0.840 175.548 174.700 0.013 0.000 1.042 221 T CA 0.684 62.790 62.100 0.010 0.000 1.145 221 T CB 0.516 69.391 68.868 0.012 0.000 0.982 221 T HN 0.357 nan 8.240 nan 0.000 0.544 222 T N 1.622 116.181 114.554 0.007 0.000 2.792 222 T HA 0.694 5.044 4.350 0.000 0.000 0.280 222 T C -0.373 174.333 174.700 0.010 0.000 0.990 222 T CA -0.865 61.241 62.100 0.010 0.000 0.960 222 T CB 0.478 69.350 68.868 0.005 0.000 0.939 222 T HN 0.435 nan 8.240 nan 0.000 0.439 223 I N 2.985 123.566 120.570 0.018 0.000 2.382 223 I HA 0.326 4.496 4.170 0.000 0.000 0.286 223 I C -0.525 175.613 176.117 0.034 0.000 1.002 223 I CA -0.923 60.389 61.300 0.020 0.000 1.135 223 I CB 1.534 39.546 38.000 0.019 0.000 1.288 223 I HN 0.598 nan 8.210 nan 0.000 0.448 224 D N 6.366 126.791 120.400 0.041 0.000 2.255 224 D HA 0.195 4.835 4.640 0.000 0.000 0.249 224 D C 0.124 176.482 176.300 0.098 0.000 1.078 224 D CA -0.302 53.740 54.000 0.071 0.000 0.896 224 D CB 1.333 42.194 40.800 0.101 0.000 1.194 224 D HN 0.456 nan 8.370 nan 0.000 0.429 225 R N 0.751 121.319 120.500 0.113 0.000 2.500 225 R HA 0.557 4.897 4.340 0.000 0.000 0.275 225 R C 0.297 176.724 176.300 0.212 0.000 1.051 225 R CA -0.669 55.511 56.100 0.133 0.000 1.088 225 R CB 0.594 30.965 30.300 0.118 0.000 1.063 225 R HN 0.326 nan 8.270 nan 0.000 0.511 226 G N 1.346 110.229 108.800 0.138 0.000 2.634 226 G HA2 0.035 3.995 3.960 0.000 0.000 0.255 226 G HA3 0.035 3.995 3.960 0.000 0.000 0.255 226 G C 0.545 175.387 174.900 -0.097 0.000 1.205 226 G CA -0.585 44.556 45.100 0.069 0.000 0.884 226 G HN 0.862 nan 8.290 nan 0.000 0.549 227 R N 0.170 120.393 120.500 -0.461 0.000 2.097 227 R HA -0.135 4.205 4.340 0.000 0.000 0.236 227 R C 1.696 177.890 176.300 -0.178 0.000 1.135 227 R CA 2.661 58.345 56.100 -0.694 0.000 0.934 227 R CB -0.257 29.668 30.300 -0.625 0.000 0.846 227 R HN 0.730 nan 8.270 nan 0.000 0.431 228 F N -2.676 117.143 119.950 -0.219 0.000 2.964 228 F HA 0.501 5.029 4.527 0.000 0.000 0.371 228 F C -0.210 175.467 175.800 -0.204 0.000 1.026 228 F CA -0.919 56.979 58.000 -0.169 0.000 1.106 228 F CB 0.204 39.113 39.000 -0.152 0.000 1.135 228 F HN -0.281 nan 8.300 nan 0.000 0.557 229 K N 0.909 120.924 120.400 -0.642 0.000 2.177 229 K HA 0.317 4.637 4.320 0.000 0.000 0.238 229 K C -0.489 175.900 176.600 -0.352 0.000 1.015 229 K CA -0.921 55.026 56.287 -0.567 0.000 0.922 229 K CB 0.585 32.745 32.500 -0.567 0.000 1.127 229 K HN 0.050 nan 8.250 nan 0.000 0.469 230 H N 0.041 119.064 119.070 -0.078 0.000 2.562 230 H HA 0.157 4.713 4.556 0.000 0.000 0.352 230 H C -0.383 174.922 175.328 -0.038 0.000 1.125 230 H CA -0.093 55.932 56.048 -0.039 0.000 1.379 230 H CB 1.194 30.941 29.762 -0.024 0.000 1.464 230 H HN 0.325 nan 8.280 nan 0.000 0.563 231 S N 1.973 117.740 115.700 0.112 0.000 2.442 231 S HA 0.398 4.868 4.470 0.000 0.000 0.297 231 S C -0.098 174.524 174.600 0.037 0.000 1.131 231 S CA -0.773 57.457 58.200 0.050 0.000 1.092 231 S CB 0.875 64.101 63.200 0.044 0.000 0.998 231 S HN 0.324 nan 8.310 nan 0.000 0.478 232 V N 3.565 123.485 119.914 0.009 0.000 2.531 232 V HA 0.449 4.569 4.120 0.000 0.000 0.301 232 V C -0.524 175.553 176.094 -0.028 0.000 1.034 232 V CA -0.817 61.476 62.300 -0.011 0.000 0.865 232 V CB 1.801 33.614 31.823 -0.016 0.000 0.995 232 V HN 0.619 nan 8.190 nan 0.000 0.424 233 V N 5.477 125.372 119.914 -0.031 0.000 2.294 233 V HA 0.423 4.543 4.120 0.000 0.000 0.272 233 V C 0.502 176.558 176.094 -0.063 0.000 1.027 233 V CA -0.759 61.515 62.300 -0.044 0.000 0.823 233 V CB 0.868 32.672 31.823 -0.031 0.000 1.030 233 V HN 0.771 nan 8.190 nan 0.000 0.457 234 R N 2.999 123.448 120.500 -0.085 0.000 2.738 234 R HA 0.151 4.491 4.340 0.000 0.000 0.268 234 R C 0.745 176.947 176.300 -0.164 0.000 1.062 234 R CA -0.274 55.757 56.100 -0.115 0.000 1.158 234 R CB 0.743 30.968 30.300 -0.124 0.000 1.046 234 R HN 0.942 nan 8.270 nan 0.000 0.493 235 E N -0.257 119.827 120.200 -0.193 0.000 2.436 235 E HA 0.066 4.416 4.350 0.000 0.000 0.262 235 E C 0.520 176.872 176.600 -0.415 0.000 1.063 235 E CA 0.378 56.641 56.400 -0.230 0.000 0.944 235 E CB 0.185 29.774 29.700 -0.185 0.000 0.950 235 E HN 0.735 nan 8.360 nan 0.000 0.444 236 G N 2.191 110.837 108.800 -0.257 0.000 2.168 236 G HA2 -0.306 3.654 3.960 0.000 0.000 0.263 236 G HA3 -0.306 3.654 3.960 0.000 0.000 0.263 236 G C 0.015 174.878 174.900 -0.063 0.000 0.977 236 G CA 0.368 45.372 45.100 -0.160 0.000 0.659 236 G HN 0.553 nan 8.290 nan 0.000 0.533 237 S N 0.789 116.424 115.700 -0.107 0.000 2.562 237 S HA 0.603 5.073 4.470 0.000 0.000 0.275 237 S C 0.109 174.702 174.600 -0.011 0.000 1.281 237 S CA -0.392 57.775 58.200 -0.055 0.000 1.045 237 S CB 1.400 64.551 63.200 -0.081 0.000 0.962 237 S HN 0.307 nan 8.310 nan 0.000 0.503 238 K N 2.757 123.162 120.400 0.008 0.000 2.394 238 K HA 0.499 4.819 4.320 0.000 0.000 0.260 238 K C -0.902 175.706 176.600 0.014 0.000 0.967 238 K CA -0.181 56.117 56.287 0.019 0.000 0.855 238 K CB 1.430 33.950 32.500 0.032 0.000 1.101 238 K HN 0.508 nan 8.250 nan 0.000 0.433 239 I N 1.775 122.353 120.570 0.013 0.000 2.404 239 I HA 0.165 4.335 4.170 0.000 0.000 0.293 239 I C 0.550 176.676 176.117 0.014 0.000 0.992 239 I CA -0.654 60.652 61.300 0.011 0.000 1.149 239 I CB 1.549 39.553 38.000 0.006 0.000 1.315 239 I HN 0.454 nan 8.210 nan 0.000 0.446 240 D N 4.162 124.569 120.400 0.012 0.000 2.478 240 D HA 0.210 4.850 4.640 0.000 0.000 0.274 240 D C -0.118 176.187 176.300 0.008 0.000 1.234 240 D CA -0.274 53.733 54.000 0.012 0.000 1.069 240 D CB 0.682 41.490 40.800 0.013 0.000 1.113 240 D HN 0.313 nan 8.370 nan 0.000 0.571 241 N N 0.168 118.872 118.700 0.006 0.000 2.453 241 N HA 0.099 4.839 4.740 0.000 0.000 0.253 241 N C 0.060 175.572 175.510 0.003 0.000 1.252 241 N CA -0.189 52.863 53.050 0.004 0.000 0.917 241 N CB 0.318 38.806 38.487 0.001 0.000 1.117 241 N HN 0.326 nan 8.380 nan 0.000 0.442 242 L N -0.732 120.492 121.223 0.002 0.000 3.843 242 L HA -0.202 4.138 4.340 0.000 0.000 0.411 242 L C -0.716 176.152 176.870 -0.004 0.000 1.205 242 L CA 0.629 55.468 54.840 -0.001 0.000 0.945 242 L CB -1.995 40.063 42.059 -0.001 0.000 1.929 242 L HN 0.305 nan 8.230 nan 0.000 0.934 243 V N -0.460 119.452 119.914 -0.003 0.000 2.539 243 V HA 0.546 4.666 4.120 0.000 0.000 0.292 243 V C 0.542 176.629 176.094 -0.011 0.000 1.045 243 V CA -0.496 61.800 62.300 -0.006 0.000 0.945 243 V CB 1.846 33.667 31.823 -0.004 0.000 0.993 243 V HN 0.368 nan 8.190 nan 0.000 0.464 244 Q N 4.159 123.948 119.800 -0.019 0.000 2.325 244 Q HA 0.476 4.816 4.340 0.000 0.000 0.262 244 Q C -1.321 174.661 176.000 -0.030 0.000 0.968 244 Q CA -0.222 55.566 55.803 -0.025 0.000 0.877 244 Q CB 1.271 29.987 28.738 -0.036 0.000 1.253 244 Q HN 0.572 nan 8.270 nan 0.000 0.448 245 I N 3.996 124.550 120.570 -0.026 0.000 2.390 245 I HA 0.492 4.662 4.170 0.000 0.000 0.283 245 I C 0.121 176.215 176.117 -0.040 0.000 1.016 245 I CA -0.601 60.677 61.300 -0.036 0.000 1.151 245 I CB 0.497 38.482 38.000 -0.025 0.000 1.293 245 I HN 0.824 nan 8.210 nan 0.000 0.458 246 A N 7.072 129.844 122.820 -0.080 0.000 2.366 246 A HA 0.224 4.544 4.320 0.000 0.000 0.250 246 A C 0.649 178.154 177.584 -0.132 0.000 1.099 246 A CA -0.243 51.727 52.037 -0.110 0.000 0.794 246 A CB 0.017 18.884 19.000 -0.222 0.000 1.056 246 A HN 0.806 nan 8.150 nan 0.000 0.499 247 H N -0.485 118.587 119.070 0.003 0.000 3.038 247 H HA 0.025 4.581 4.556 0.000 0.000 0.338 247 H C 0.262 175.569 175.328 -0.034 0.000 1.041 247 H CA 1.009 57.066 56.048 0.016 0.000 1.394 247 H CB 0.202 30.015 29.762 0.086 0.000 1.357 247 H HN 0.816 nan 8.280 nan 0.000 0.600 248 Q N 0.151 119.966 119.800 0.025 0.000 2.480 248 Q HA -0.175 4.165 4.340 0.000 0.000 0.265 248 Q C -1.031 174.903 176.000 -0.110 0.000 1.072 248 Q CA 0.560 56.335 55.803 -0.046 0.000 1.018 248 Q CB -0.723 27.993 28.738 -0.036 0.000 1.433 248 Q HN 0.557 nan 8.270 nan 0.000 0.513 249 V N 1.248 121.093 119.914 -0.114 0.000 2.583 249 V HA 0.164 4.284 4.120 0.000 0.000 0.287 249 V C 0.345 176.400 176.094 -0.065 0.000 1.051 249 V CA 0.407 62.641 62.300 -0.110 0.000 1.010 249 V CB 1.528 33.284 31.823 -0.112 0.000 0.988 249 V HN 0.255 nan 8.190 nan 0.000 0.478 250 E N 4.047 124.209 120.200 -0.063 0.000 2.114 250 E HA 0.463 4.813 4.350 0.000 0.000 0.266 250 E C -1.423 175.144 176.600 -0.054 0.000 0.896 250 E CA -0.549 55.822 56.400 -0.048 0.000 0.750 250 E CB 1.638 31.315 29.700 -0.039 0.000 1.121 250 E HN 0.482 nan 8.360 nan 0.000 0.413 251 V N 4.551 124.433 119.914 -0.055 0.000 2.364 251 V HA 0.388 4.508 4.120 0.000 0.000 0.272 251 V C 1.036 177.083 176.094 -0.078 0.000 1.036 251 V CA -0.340 61.923 62.300 -0.062 0.000 0.880 251 V CB 1.080 32.870 31.823 -0.056 0.000 0.991 251 V HN 0.792 nan 8.190 nan 0.000 0.460 252 G N 4.311 113.059 108.800 -0.087 0.000 2.667 252 G HA2 0.306 4.266 3.960 0.000 0.000 0.250 252 G HA3 0.306 4.266 3.960 0.000 0.000 0.250 252 G C 0.005 174.804 174.900 -0.168 0.000 1.212 252 G CA -0.532 44.501 45.100 -0.113 0.000 0.874 252 G HN 0.813 nan 8.290 nan 0.000 0.561 253 Q N -0.317 119.352 119.800 -0.220 0.000 2.332 253 Q HA 0.160 4.500 4.340 0.000 0.000 0.263 253 Q C -0.518 175.230 176.000 -0.420 0.000 0.979 253 Q CA -0.493 55.103 55.803 -0.345 0.000 0.885 253 Q CB 0.536 29.066 28.738 -0.346 0.000 1.218 253 Q HN 0.728 nan 8.270 nan 0.000 0.405 254 H N -0.637 118.288 119.070 -0.242 0.000 2.826 254 H HA -0.114 4.442 4.556 0.000 0.000 0.306 254 H C -0.892 174.328 175.328 -0.179 0.000 1.235 254 H CA 0.869 56.791 56.048 -0.210 0.000 1.150 254 H CB -1.655 27.966 29.762 -0.235 0.000 1.409 254 H HN 0.626 nan 8.280 nan 0.000 0.420 255 S N -0.094 115.563 115.700 -0.072 0.000 2.690 255 S HA 0.755 5.225 4.470 0.000 0.000 0.291 255 S C 0.718 175.317 174.600 -0.003 0.000 1.138 255 S CA -0.715 57.460 58.200 -0.041 0.000 1.013 255 S CB 2.073 65.231 63.200 -0.070 0.000 1.053 255 S HN 0.265 nan 8.310 nan 0.000 0.539 256 M N 2.092 121.699 119.600 0.010 0.000 2.327 256 M HA 0.516 4.996 4.480 0.000 0.000 0.298 256 M C -1.533 174.774 176.300 0.012 0.000 1.065 256 M CA -0.148 55.162 55.300 0.018 0.000 0.916 256 M CB 1.687 34.308 32.600 0.034 0.000 1.630 256 M HN 0.438 nan 8.290 nan 0.000 0.442 257 I N 3.537 124.112 120.570 0.008 0.000 2.437 257 I HA 0.346 4.516 4.170 0.000 0.000 0.279 257 I C -0.153 175.970 176.117 0.011 0.000 1.028 257 I CA -0.908 60.395 61.300 0.005 0.000 1.142 257 I CB 1.219 39.216 38.000 -0.004 0.000 1.266 257 I HN 0.336 nan 8.210 nan 0.000 0.461 258 V N 4.228 124.151 119.914 0.016 0.000 3.287 258 V HA 0.183 4.303 4.120 0.000 0.000 0.306 258 V C 1.202 177.304 176.094 0.013 0.000 1.103 258 V CA -0.541 61.770 62.300 0.018 0.000 1.159 258 V CB 0.826 32.663 31.823 0.023 0.000 1.036 258 V HN 0.839 nan 8.190 nan 0.000 0.487 259 A N 1.991 124.819 122.820 0.014 0.000 2.561 259 A HA 0.237 4.557 4.320 0.000 0.000 0.234 259 A C 0.937 178.526 177.584 0.008 0.000 1.055 259 A CA 0.656 52.699 52.037 0.010 0.000 0.756 259 A CB -0.413 18.593 19.000 0.011 0.000 0.986 259 A HN 1.088 nan 8.150 nan 0.000 0.505 260 Q N -1.400 118.402 119.800 0.003 0.000 2.324 260 Q HA -0.256 4.084 4.340 0.000 0.000 0.200 260 Q C 0.600 176.599 176.000 -0.002 0.000 0.645 260 Q CA 0.759 56.562 55.803 0.000 0.000 1.377 260 Q CB -2.412 26.327 28.738 0.003 0.000 1.486 260 Q HN 1.512 nan 8.270 nan 0.000 0.796 261 A N 0.541 123.361 122.820 -0.000 0.000 2.406 261 A HA 0.631 4.951 4.320 0.000 0.000 0.243 261 A C 0.674 178.251 177.584 -0.012 0.000 1.082 261 A CA 0.721 52.756 52.037 -0.003 0.000 0.786 261 A CB 0.591 19.591 19.000 0.001 0.000 1.029 261 A HN 0.415 nan 8.150 nan 0.000 0.495 262 G N -0.312 108.478 108.800 -0.016 0.000 2.731 262 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 262 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 262 G C -1.106 173.773 174.900 -0.034 0.000 1.424 262 G CA -0.497 44.587 45.100 -0.027 0.000 1.029 262 G HN 0.643 nan 8.290 nan 0.000 0.518 263 I N 1.954 122.496 120.570 -0.047 0.000 2.378 263 I HA 0.544 4.714 4.170 0.000 0.000 0.291 263 I C 0.812 176.875 176.117 -0.089 0.000 0.992 263 I CA -0.748 60.514 61.300 -0.064 0.000 1.154 263 I CB 1.990 39.949 38.000 -0.068 0.000 1.315 263 I HN 0.602 nan 8.210 nan 0.000 0.448 264 A N 4.403 127.166 122.820 -0.095 0.000 2.296 264 A HA 0.655 4.975 4.320 0.000 0.000 0.264 264 A C 0.710 178.151 177.584 -0.238 0.000 1.097 264 A CA -0.193 51.770 52.037 -0.123 0.000 0.811 264 A CB 0.152 19.109 19.000 -0.071 0.000 1.072 264 A HN 0.837 nan 8.150 nan 0.000 0.495 265 G N -0.498 108.090 108.800 -0.354 0.000 2.321 265 G HA2 0.397 4.358 3.960 0.000 0.000 0.237 265 G HA3 0.397 4.358 3.960 0.000 0.000 0.237 265 G C 0.543 175.071 174.900 -0.619 0.000 1.282 265 G CA 0.691 45.355 45.100 -0.727 0.000 0.886 265 G HN 1.754 nan 8.290 nan 0.000 0.528 266 S N -0.161 115.222 115.700 -0.528 0.000 3.698 266 S HA -0.177 4.293 4.470 0.000 0.000 0.338 266 S C 0.528 174.959 174.600 -0.282 0.000 1.089 266 S CA 1.058 59.027 58.200 -0.384 0.000 0.991 266 S CB -1.687 61.215 63.200 -0.496 0.000 0.909 266 S HN 1.026 nan 8.310 nan 0.000 0.485 267 T N 2.110 116.533 114.554 -0.219 0.000 2.797 267 T HA 0.340 4.691 4.350 0.000 0.000 0.279 267 T C 0.032 174.675 174.700 -0.095 0.000 0.991 267 T CA -0.557 61.462 62.100 -0.135 0.000 0.979 267 T CB 1.195 69.988 68.868 -0.125 0.000 0.943 267 T HN 0.131 nan 8.240 nan 0.000 0.444 268 K N 3.204 123.565 120.400 -0.065 0.000 2.267 268 K HA 0.378 4.698 4.320 0.000 0.000 0.282 268 K C -0.654 175.915 176.600 -0.050 0.000 1.078 268 K CA -0.611 55.645 56.287 -0.052 0.000 0.903 268 K CB 0.755 33.234 32.500 -0.035 0.000 1.111 268 K HN 0.372 nan 8.250 nan 0.000 0.475 269 I N 2.379 122.917 120.570 -0.054 0.000 2.365 269 I HA 0.151 4.321 4.170 0.000 0.000 0.291 269 I C 0.994 177.080 176.117 -0.052 0.000 1.004 269 I CA 0.281 61.549 61.300 -0.052 0.000 1.311 269 I CB 1.533 39.501 38.000 -0.054 0.000 1.401 269 I HN 0.633 nan 8.210 nan 0.000 0.491 270 G N 5.036 113.808 108.800 -0.046 0.000 2.508 270 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 270 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 270 G C -0.213 174.640 174.900 -0.079 0.000 1.389 270 G CA -0.691 44.382 45.100 -0.045 0.000 1.050 270 G HN 0.613 nan 8.290 nan 0.000 0.522 271 N N 0.320 118.966 118.700 -0.090 0.000 2.529 271 N HA 0.172 4.912 4.740 0.000 0.000 0.278 271 N C -0.409 174.965 175.510 -0.227 0.000 1.146 271 N CA -0.199 52.730 53.050 -0.202 0.000 0.980 271 N CB 0.492 38.882 38.487 -0.161 0.000 1.124 271 N HN 0.614 nan 8.380 nan 0.000 0.458 272 H N -1.726 117.242 119.070 -0.169 0.000 2.819 272 H HA -0.116 4.440 4.556 0.000 0.000 0.315 272 H C -0.869 174.343 175.328 -0.193 0.000 1.242 272 H CA 0.221 56.114 56.048 -0.259 0.000 1.157 272 H CB -1.823 27.524 29.762 -0.692 0.000 1.451 272 H HN 0.177 nan 8.280 nan 0.000 0.430 273 V N 2.466 122.362 119.914 -0.030 0.000 2.513 273 V HA 0.350 4.470 4.120 0.000 0.000 0.299 273 V C 0.739 176.847 176.094 0.022 0.000 1.035 273 V CA -0.744 61.558 62.300 0.004 0.000 0.889 273 V CB 2.472 34.284 31.823 -0.018 0.000 0.988 273 V HN 0.173 nan 8.190 nan 0.000 0.440 274 I N 5.756 126.353 120.570 0.045 0.000 2.339 274 I HA 0.456 4.626 4.170 0.000 0.000 0.290 274 I C -0.128 176.011 176.117 0.035 0.000 0.994 274 I CA -0.379 60.946 61.300 0.043 0.000 1.191 274 I CB 1.437 39.470 38.000 0.055 0.000 1.343 274 I HN 0.435 nan 8.210 nan 0.000 0.458 275 I N 5.499 126.083 120.570 0.023 0.000 2.328 275 I HA 0.333 4.503 4.170 0.000 0.000 0.287 275 I C 1.108 177.239 176.117 0.024 0.000 1.012 275 I CA -0.453 60.859 61.300 0.019 0.000 1.195 275 I CB 1.411 39.413 38.000 0.004 0.000 1.350 275 I HN 0.631 nan 8.210 nan 0.000 0.464 276 G N 4.145 112.965 108.800 0.032 0.000 2.690 276 G HA2 0.306 4.266 3.960 0.000 0.000 0.239 276 G HA3 0.306 4.266 3.960 0.000 0.000 0.239 276 G C 0.538 175.454 174.900 0.027 0.000 1.233 276 G CA -0.295 44.825 45.100 0.033 0.000 0.847 276 G HN 0.753 nan 8.290 nan 0.000 0.588 277 G N -1.429 107.388 108.800 0.027 0.000 2.559 277 G HA2 0.337 4.297 3.960 0.000 0.000 0.235 277 G HA3 0.337 4.297 3.960 0.000 0.000 0.235 277 G C 0.599 175.511 174.900 0.021 0.000 1.266 277 G CA 0.427 45.540 45.100 0.022 0.000 0.847 277 G HN 0.887 nan 8.290 nan 0.000 0.583 278 Q N -1.566 118.242 119.800 0.015 0.000 2.315 278 Q HA -0.279 4.061 4.340 0.000 0.000 0.221 278 Q C 1.116 177.124 176.000 0.013 0.000 0.780 278 Q CA 0.609 56.419 55.803 0.012 0.000 1.357 278 Q CB -1.529 27.218 28.738 0.014 0.000 1.766 278 Q HN 1.017 nan 8.270 nan 0.000 0.613 279 A N 0.298 123.127 122.820 0.016 0.000 2.386 279 A HA 0.578 4.898 4.320 0.000 0.000 0.248 279 A C 0.698 178.286 177.584 0.006 0.000 1.082 279 A CA 0.595 52.642 52.037 0.017 0.000 0.789 279 A CB 0.641 19.654 19.000 0.022 0.000 1.025 279 A HN 0.360 nan 8.150 nan 0.000 0.490 280 G N 0.629 109.433 108.800 0.006 0.000 2.702 280 G HA2 0.552 4.513 3.960 0.000 0.000 0.295 280 G HA3 0.552 4.513 3.960 0.000 0.000 0.295 280 G C -0.790 174.107 174.900 -0.006 0.000 1.446 280 G CA -0.431 44.667 45.100 -0.003 0.000 0.983 280 G HN 0.642 nan 8.290 nan 0.000 0.520 281 I N 2.312 122.871 120.570 -0.018 0.000 2.359 281 I HA 0.370 4.540 4.170 0.000 0.000 0.294 281 I C 1.210 177.309 176.117 -0.030 0.000 0.987 281 I CA -0.753 60.532 61.300 -0.026 0.000 1.225 281 I CB 2.078 40.055 38.000 -0.038 0.000 1.366 281 I HN 0.570 nan 8.210 nan 0.000 0.466 282 T N 2.350 116.892 114.554 -0.021 0.000 2.793 282 T HA 0.498 4.849 4.350 0.000 0.000 0.299 282 T C 0.597 175.275 174.700 -0.037 0.000 1.038 282 T CA -0.489 61.602 62.100 -0.015 0.000 0.948 282 T CB 1.026 69.900 68.868 0.011 0.000 1.231 282 T HN 0.662 nan 8.240 nan 0.000 0.538 283 G N -1.444 107.341 108.800 -0.026 0.000 2.580 283 G HA2 0.373 4.333 3.960 0.000 0.000 0.278 283 G HA3 0.373 4.333 3.960 0.000 0.000 0.278 283 G C -0.061 174.822 174.900 -0.027 0.000 1.212 283 G CA -0.624 44.416 45.100 -0.100 0.000 0.939 283 G HN 1.003 nan 8.290 nan 0.000 0.513 284 H N -1.785 117.266 119.070 -0.031 0.000 2.594 284 H HA -0.214 4.342 4.556 0.000 0.000 0.316 284 H C 0.495 175.810 175.328 -0.022 0.000 1.107 284 H CA 1.510 57.544 56.048 -0.023 0.000 1.133 284 H CB -1.801 27.956 29.762 -0.008 0.000 1.459 284 H HN 0.637 nan 8.280 nan 0.000 0.411 285 I N -3.475 117.109 120.570 0.023 0.000 3.239 285 I HA 0.585 4.755 4.170 0.000 0.000 0.314 285 I C -0.119 175.987 176.117 -0.017 0.000 1.126 285 I CA -1.203 60.102 61.300 0.009 0.000 0.973 285 I CB 2.638 40.636 38.000 -0.003 0.000 1.252 285 I HN 0.095 nan 8.210 nan 0.000 0.463 286 C N 4.074 123.362 119.300 -0.020 0.000 2.369 286 C HA 0.661 5.121 4.460 0.000 0.000 0.322 286 C C -0.451 174.513 174.990 -0.044 0.000 1.258 286 C CA -0.446 58.556 59.018 -0.027 0.000 1.487 286 C CB 0.534 28.266 27.740 -0.014 0.000 2.165 286 C HN 0.600 nan 8.230 nan 0.000 0.483 287 I N 6.187 126.727 120.570 -0.050 0.000 2.312 287 I HA 0.344 4.514 4.170 0.000 0.000 0.290 287 I C 1.125 177.219 176.117 -0.039 0.000 1.008 287 I CA 0.054 61.316 61.300 -0.064 0.000 1.226 287 I CB 0.725 38.685 38.000 -0.066 0.000 1.371 287 I HN 0.912 nan 8.210 nan 0.000 0.468 288 A N 6.394 129.195 122.820 -0.033 0.000 2.429 288 A HA 0.097 4.417 4.320 0.000 0.000 0.242 288 A C 0.304 177.906 177.584 0.029 0.000 1.088 288 A CA -0.290 51.751 52.037 0.007 0.000 0.784 288 A CB 0.117 19.132 19.000 0.025 0.000 1.038 288 A HN 0.678 nan 8.150 nan 0.000 0.501 289 D N -0.187 120.248 120.400 0.059 0.000 2.449 289 D HA 0.176 4.816 4.640 0.000 0.000 0.236 289 D C 0.188 176.585 176.300 0.161 0.000 1.149 289 D CA 1.138 55.186 54.000 0.080 0.000 0.878 289 D CB -0.010 40.868 40.800 0.129 0.000 1.198 289 D HN 0.694 nan 8.370 nan 0.000 0.446 290 H N -1.756 117.382 119.070 0.114 0.000 2.770 290 H HA -0.148 4.408 4.556 0.000 0.000 0.309 290 H C -0.718 174.670 175.328 0.100 0.000 1.206 290 H CA -0.094 56.020 56.048 0.110 0.000 1.147 290 H CB -1.044 28.767 29.762 0.081 0.000 1.422 290 H HN -0.009 nan 8.280 nan 0.000 0.420 291 V N 1.605 121.612 119.914 0.156 0.000 2.427 291 V HA 0.311 4.431 4.120 0.000 0.000 0.286 291 V C 0.803 176.979 176.094 0.137 0.000 1.034 291 V CA -0.407 61.983 62.300 0.150 0.000 0.893 291 V CB 1.702 33.546 31.823 0.035 0.000 0.982 291 V HN 0.244 nan 8.190 nan 0.000 0.452 292 I N 5.461 126.143 120.570 0.186 0.000 2.355 292 I HA 0.388 4.558 4.170 0.000 0.000 0.288 292 I C -0.136 176.077 176.117 0.161 0.000 0.999 292 I CA -0.313 61.069 61.300 0.136 0.000 1.163 292 I CB 1.587 39.645 38.000 0.098 0.000 1.316 292 I HN 0.518 nan 8.210 nan 0.000 0.454 293 M N 6.392 126.058 119.600 0.110 0.000 2.249 293 M HA 0.387 4.867 4.480 0.000 0.000 0.351 293 M C 0.078 176.431 176.300 0.088 0.000 1.180 293 M CA 0.102 55.469 55.300 0.110 0.000 1.127 293 M CB 0.948 33.587 32.600 0.065 0.000 1.546 293 M HN 0.398 nan 8.290 nan 0.000 0.461 294 M N 1.680 121.341 119.600 0.102 0.000 2.163 294 M HA 0.403 4.883 4.480 0.000 0.000 0.305 294 M C 0.154 176.495 176.300 0.067 0.000 1.166 294 M CA -0.526 54.822 55.300 0.081 0.000 1.132 294 M CB 0.327 32.995 32.600 0.113 0.000 1.413 294 M HN 0.763 nan 8.290 nan 0.000 0.478 295 A N 1.214 124.068 122.820 0.057 0.000 2.477 295 A HA 0.203 4.523 4.320 0.000 0.000 0.246 295 A C 0.308 177.922 177.584 0.050 0.000 1.078 295 A CA -0.027 52.038 52.037 0.047 0.000 0.770 295 A CB -0.134 18.891 19.000 0.042 0.000 1.011 295 A HN 0.853 nan 8.150 nan 0.000 0.494 296 Q N -0.003 119.822 119.800 0.041 0.000 2.461 296 Q HA -0.124 4.216 4.340 0.000 0.000 0.298 296 Q C -0.495 175.532 176.000 0.046 0.000 1.399 296 Q CA 1.017 56.843 55.803 0.038 0.000 0.778 296 Q CB -2.308 26.452 28.738 0.036 0.000 1.130 296 Q HN 0.803 nan 8.270 nan 0.000 0.407 297 T N -0.078 114.504 114.554 0.047 0.000 2.859 297 T HA 0.561 4.911 4.350 0.000 0.000 0.281 297 T C 0.618 175.341 174.700 0.039 0.000 1.005 297 T CA -0.027 62.106 62.100 0.056 0.000 1.025 297 T CB 1.612 70.523 68.868 0.073 0.000 0.977 297 T HN 0.374 nan 8.240 nan 0.000 0.458 298 G N 1.796 110.620 108.800 0.040 0.000 2.800 298 G HA2 0.488 4.448 3.960 0.000 0.000 0.340 298 G HA3 0.488 4.448 3.960 0.000 0.000 0.340 298 G C -0.267 174.649 174.900 0.026 0.000 1.089 298 G CA -0.501 44.616 45.100 0.028 0.000 1.144 298 G HN 0.682 nan 8.290 nan 0.000 0.461 299 V N 2.993 122.914 119.914 0.011 0.000 2.370 299 V HA 0.178 4.298 4.120 0.000 0.000 0.257 299 V C 1.431 177.522 176.094 -0.005 0.000 1.064 299 V CA 0.409 62.705 62.300 -0.007 0.000 0.975 299 V CB 0.067 31.868 31.823 -0.037 0.000 1.067 299 V HN 0.797 nan 8.190 nan 0.000 0.485 300 T N 1.409 115.966 114.554 0.005 0.000 3.034 300 T HA 0.224 4.574 4.350 0.000 0.000 0.248 300 T C 0.717 175.423 174.700 0.009 0.000 1.040 300 T CA 0.073 62.180 62.100 0.011 0.000 1.107 300 T CB 0.316 69.196 68.868 0.020 0.000 0.932 300 T HN 0.485 nan 8.240 nan 0.000 0.474 301 K N 1.603 122.005 120.400 0.004 0.000 2.106 301 K HA 0.609 4.929 4.320 0.000 0.000 0.246 301 K C -0.387 176.200 176.600 -0.022 0.000 0.987 301 K CA -0.610 55.677 56.287 0.000 0.000 0.904 301 K CB 1.356 33.862 32.500 0.009 0.000 1.071 301 K HN 0.016 nan 8.250 nan 0.000 0.453 302 S N 1.286 116.975 115.700 -0.019 0.000 2.549 302 S HA 0.152 4.622 4.470 0.000 0.000 0.283 302 S C 0.287 174.848 174.600 -0.065 0.000 1.320 302 S CA -0.390 57.788 58.200 -0.037 0.000 1.058 302 S CB 0.060 63.249 63.200 -0.017 0.000 0.882 302 S HN 0.295 nan 8.310 nan 0.000 0.498 303 I N 3.063 123.562 120.570 -0.119 0.000 2.371 303 I HA 0.182 4.352 4.170 0.000 0.000 0.290 303 I C 1.034 177.100 176.117 -0.086 0.000 1.028 303 I CA -0.190 60.999 61.300 -0.185 0.000 1.345 303 I CB 1.176 38.929 38.000 -0.411 0.000 1.407 303 I HN 0.696 nan 8.210 nan 0.000 0.501 304 T N 0.231 114.768 114.554 -0.028 0.000 3.296 304 T HA 0.334 4.684 4.350 0.000 0.000 0.285 304 T C -0.045 174.688 174.700 0.054 0.000 1.014 304 T CA -0.492 61.617 62.100 0.015 0.000 0.920 304 T CB -0.264 68.617 68.868 0.022 0.000 1.143 304 T HN 0.628 nan 8.240 nan 0.000 0.522 305 S N 0.272 116.022 115.700 0.082 0.000 2.579 305 S HA 0.578 5.048 4.470 0.000 0.000 0.290 305 S C -3.426 171.301 174.600 0.212 0.000 1.123 305 S CA -1.242 57.039 58.200 0.135 0.000 0.894 305 S CB 1.478 64.763 63.200 0.141 0.000 1.095 305 S HN 0.062 nan 8.310 nan 0.000 0.450 306 P HA 0.583 nan 4.420 nan 0.000 0.271 306 P C 0.668 178.121 177.300 0.256 0.000 1.244 306 P CA 0.591 63.825 63.100 0.224 0.000 0.793 306 P CB 0.040 31.839 31.700 0.165 0.000 0.984 307 G N -0.724 108.215 108.800 0.231 0.000 2.381 307 G HA2 0.021 3.982 3.960 0.000 0.000 0.672 307 G HA3 0.021 3.982 3.960 0.000 0.000 0.672 307 G C -1.271 173.713 174.900 0.140 0.000 1.324 307 G CA -0.852 44.317 45.100 0.113 0.000 0.975 307 G HN 0.459 nan 8.290 nan 0.000 0.593 308 I N 0.899 121.458 120.570 -0.018 0.000 2.371 308 I HA 0.483 4.653 4.170 0.000 0.000 0.290 308 I C -0.304 175.777 176.117 -0.060 0.000 1.028 308 I CA -0.408 60.903 61.300 0.018 0.000 1.345 308 I CB 0.675 38.628 38.000 -0.078 0.000 1.407 308 I HN 0.421 nan 8.210 nan 0.000 0.501 309 Y N 3.762 124.117 120.300 0.091 0.000 2.562 309 Y HA 0.838 5.388 4.550 0.000 0.000 0.343 309 Y C 0.583 176.551 175.900 0.114 0.000 1.025 309 Y CA -0.736 57.426 58.100 0.105 0.000 1.082 309 Y CB 2.372 40.875 38.460 0.072 0.000 1.264 309 Y HN 0.595 nan 8.280 nan 0.000 0.478 310 G N -0.622 108.342 108.800 0.272 0.000 2.576 310 G HA2 0.560 4.520 3.960 0.000 0.000 0.290 310 G HA3 0.560 4.520 3.960 0.000 0.000 0.290 310 G C -0.609 174.380 174.900 0.148 0.000 1.442 310 G CA -0.076 45.142 45.100 0.196 0.000 0.792 310 G HN 1.255 nan 8.290 nan 0.000 0.491 311 G N -1.207 107.660 108.800 0.111 0.000 2.660 311 G HA2 0.508 4.468 3.960 0.000 0.000 0.247 311 G HA3 0.508 4.468 3.960 0.000 0.000 0.247 311 G C -0.116 174.824 174.900 0.067 0.000 1.328 311 G CA 0.401 45.549 45.100 0.080 0.000 0.884 311 G HN 2.431 nan 8.290 nan 0.000 0.531 312 A N 0.862 123.712 122.820 0.051 0.000 2.569 312 A HA 0.805 5.126 4.320 0.000 0.000 0.282 312 A C -1.410 176.196 177.584 0.037 0.000 1.165 312 A CA -0.284 51.778 52.037 0.042 0.000 0.747 312 A CB 0.753 19.773 19.000 0.034 0.000 1.215 312 A HN 0.899 nan 8.150 nan 0.000 0.431 313 P HA 0.563 nan 4.420 nan 0.000 0.277 313 P C 0.184 177.525 177.300 0.069 0.000 1.276 313 P CA -0.434 62.695 63.100 0.047 0.000 0.788 313 P CB 0.529 32.255 31.700 0.043 0.000 1.114 314 A N 1.129 123.997 122.820 0.080 0.000 2.454 314 A HA 0.412 4.732 4.320 0.000 0.000 0.260 314 A C 0.207 177.903 177.584 0.187 0.000 1.106 314 A CA 0.029 52.147 52.037 0.135 0.000 0.780 314 A CB -0.299 18.761 19.000 0.100 0.000 1.044 314 A HN 0.343 nan 8.150 nan 0.000 0.498 315 R N 2.005 122.636 120.500 0.218 0.000 2.698 315 R HA 0.439 4.779 4.340 0.000 0.000 0.275 315 R C -3.135 173.233 176.300 0.114 0.000 1.001 315 R CA -2.126 54.083 56.100 0.181 0.000 0.896 315 R CB 1.643 31.994 30.300 0.085 0.000 1.218 315 R HN 0.389 nan 8.270 nan 0.000 0.462 316 P HA -0.088 nan 4.420 nan 0.000 0.266 316 P C 0.446 177.690 177.300 -0.093 0.000 1.186 316 P CA 0.408 63.306 63.100 -0.336 0.000 0.767 316 P CB 0.309 31.844 31.700 -0.274 0.000 0.820 317 Y N 2.926 123.116 120.300 -0.183 0.000 2.069 317 Y HA -0.391 4.159 4.550 0.000 0.000 0.278 317 Y C 2.628 178.516 175.900 -0.020 0.000 1.175 317 Y CA 2.284 60.345 58.100 -0.066 0.000 1.134 317 Y CB -0.460 37.958 38.460 -0.071 0.000 0.965 317 Y HN 0.332 nan 8.280 nan 0.000 0.498 318 Q N 0.674 120.409 119.800 -0.109 0.000 2.118 318 Q HA -0.302 4.038 4.340 0.000 0.000 0.211 318 Q C 2.067 177.997 176.000 -0.116 0.000 0.998 318 Q CA 2.541 58.259 55.803 -0.141 0.000 0.872 318 Q CB -0.517 28.189 28.738 -0.055 0.000 0.925 318 Q HN 0.670 nan 8.270 nan 0.000 0.414 319 E N -0.827 119.322 120.200 -0.085 0.000 2.158 319 E HA -0.100 4.250 4.350 0.000 0.000 0.191 319 E C 1.870 178.437 176.600 -0.055 0.000 0.982 319 E CA 1.097 57.465 56.400 -0.053 0.000 0.823 319 E CB -0.064 29.619 29.700 -0.029 0.000 0.766 319 E HN 0.692 nan 8.360 nan 0.000 0.468 320 I N -1.846 118.685 120.570 -0.066 0.000 2.480 320 I HA -0.134 4.036 4.170 0.000 0.000 0.251 320 I C 2.465 178.520 176.117 -0.103 0.000 1.124 320 I CA 1.189 62.456 61.300 -0.054 0.000 1.444 320 I CB -0.806 37.195 38.000 0.002 0.000 1.098 320 I HN 0.037 nan 8.210 nan 0.000 0.428 321 H N 2.114 120.993 119.070 -0.318 0.000 2.422 321 H HA -0.067 4.489 4.556 0.000 0.000 0.298 321 H C 1.860 177.071 175.328 -0.195 0.000 1.098 321 H CA 1.505 57.347 56.048 -0.344 0.000 1.315 321 H CB 0.240 29.613 29.762 -0.647 0.000 1.382 321 H HN 0.243 nan 8.280 nan 0.000 0.523 322 R N 0.508 120.941 120.500 -0.112 0.000 2.093 322 R HA -0.064 4.276 4.340 0.000 0.000 0.224 322 R C 2.437 178.673 176.300 -0.107 0.000 1.101 322 R CA 0.615 56.656 56.100 -0.099 0.000 0.979 322 R CB -0.559 29.715 30.300 -0.043 0.000 0.877 322 R HN 0.536 nan 8.270 nan 0.000 0.441 323 Q N 0.523 120.270 119.800 -0.088 0.000 2.050 323 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 323 Q C 2.101 178.053 176.000 -0.080 0.000 0.980 323 Q CA 1.461 57.225 55.803 -0.065 0.000 0.840 323 Q CB 0.121 28.834 28.738 -0.041 0.000 0.898 323 Q HN 0.051 nan 8.270 nan 0.000 0.424 324 V N 0.758 120.608 119.914 -0.107 0.000 2.332 324 V HA -0.291 3.829 4.120 0.000 0.000 0.248 324 V C 2.168 178.184 176.094 -0.130 0.000 1.055 324 V CA 1.939 64.173 62.300 -0.109 0.000 1.038 324 V CB -0.866 30.884 31.823 -0.123 0.000 0.651 324 V HN 0.480 nan 8.190 nan 0.000 0.450 325 A N -1.491 121.215 122.820 -0.192 0.000 2.167 325 A HA -0.051 4.269 4.320 0.000 0.000 0.214 325 A C 2.174 179.696 177.584 -0.103 0.000 1.151 325 A CA 0.905 52.840 52.037 -0.170 0.000 0.735 325 A CB -0.181 18.672 19.000 -0.245 0.000 0.802 325 A HN 0.378 nan 8.150 nan 0.000 0.467 326 K N -0.648 119.700 120.400 -0.086 0.000 2.308 326 K HA 0.139 4.459 4.320 0.000 0.000 0.197 326 K C 1.801 178.374 176.600 -0.044 0.000 1.049 326 K CA 0.724 56.977 56.287 -0.056 0.000 0.991 326 K CB -0.165 32.306 32.500 -0.047 0.000 0.836 326 K HN 0.320 nan 8.250 nan 0.000 0.500 327 V N 1.509 121.396 119.914 -0.046 0.000 2.358 327 V HA -0.177 3.943 4.120 0.000 0.000 0.246 327 V C 2.227 178.301 176.094 -0.033 0.000 1.047 327 V CA 1.522 63.801 62.300 -0.034 0.000 1.035 327 V CB -0.415 31.389 31.823 -0.032 0.000 0.658 327 V HN 0.258 nan 8.190 nan 0.000 0.452 328 R N 0.284 120.758 120.500 -0.043 0.000 2.241 328 R HA -0.121 4.219 4.340 0.000 0.000 0.224 328 R C 1.778 178.058 176.300 -0.032 0.000 1.101 328 R CA 1.105 57.182 56.100 -0.038 0.000 0.995 328 R CB -0.325 29.946 30.300 -0.049 0.000 0.870 328 R HN 0.419 nan 8.270 nan 0.000 0.463 329 N N 0.583 119.263 118.700 -0.034 0.000 2.336 329 N HA 0.044 4.784 4.740 0.000 0.000 0.189 329 N C 1.321 176.819 175.510 -0.021 0.000 1.113 329 N CA 0.173 53.206 53.050 -0.028 0.000 0.858 329 N CB 0.208 38.676 38.487 -0.031 0.000 0.970 329 N HN 0.192 nan 8.380 nan 0.000 0.471 330 L N 0.631 121.842 121.223 -0.020 0.000 2.131 330 L HA -0.062 4.278 4.340 0.000 0.000 0.210 330 L C -0.633 176.230 176.870 -0.012 0.000 1.092 330 L CA 1.106 55.937 54.840 -0.015 0.000 0.759 330 L CB -1.233 40.818 42.059 -0.014 0.000 0.903 330 L HN 0.119 nan 8.230 nan 0.000 0.435 331 P HA -0.121 nan 4.420 nan 0.000 0.215 331 P C 1.462 178.756 177.300 -0.010 0.000 1.157 331 P CA 1.022 64.117 63.100 -0.010 0.000 0.859 331 P CB -0.063 31.631 31.700 -0.010 0.000 0.786 332 R N -0.827 119.666 120.500 -0.011 0.000 2.096 332 R HA -0.065 4.276 4.340 0.000 0.000 0.235 332 R C 2.118 178.412 176.300 -0.010 0.000 1.127 332 R CA 0.888 56.982 56.100 -0.011 0.000 0.968 332 R CB -1.491 28.802 30.300 -0.012 0.000 0.861 332 R HN 0.229 nan 8.270 nan 0.000 0.440 333 L N 1.297 122.514 121.223 -0.011 0.000 2.109 333 L HA -0.075 4.265 4.340 0.000 0.000 0.207 333 L C 2.232 179.097 176.870 -0.008 0.000 1.086 333 L CA 1.659 56.493 54.840 -0.010 0.000 0.760 333 L CB -0.428 41.624 42.059 -0.011 0.000 0.910 333 L HN 0.142 nan 8.230 nan 0.000 0.437 334 E N -0.591 119.604 120.200 -0.007 0.000 2.106 334 E HA -0.237 4.114 4.350 0.000 0.000 0.192 334 E C 1.925 178.522 176.600 -0.005 0.000 0.984 334 E CA 1.224 57.621 56.400 -0.006 0.000 0.806 334 E CB 0.006 29.703 29.700 -0.006 0.000 0.750 334 E HN 0.585 nan 8.360 nan 0.000 0.458 335 E N 0.120 120.316 120.200 -0.006 0.000 2.085 335 E HA -0.198 4.152 4.350 0.000 0.000 0.194 335 E C 2.195 178.792 176.600 -0.005 0.000 0.994 335 E CA 1.033 57.430 56.400 -0.005 0.000 0.801 335 E CB -0.032 29.665 29.700 -0.006 0.000 0.743 335 E HN 0.182 nan 8.360 nan 0.000 0.453 336 R N 0.164 120.661 120.500 -0.005 0.000 2.189 336 R HA -0.054 4.286 4.340 0.000 0.000 0.223 336 R C 2.196 178.493 176.300 -0.004 0.000 1.092 336 R CA 0.744 56.841 56.100 -0.005 0.000 0.989 336 R CB -0.104 30.192 30.300 -0.006 0.000 0.876 336 R HN 0.226 nan 8.270 nan 0.000 0.457 337 I N 0.017 120.584 120.570 -0.004 0.000 2.406 337 I HA -0.153 4.017 4.170 0.000 0.000 0.249 337 I C 2.439 178.554 176.117 -0.003 0.000 1.122 337 I CA 0.897 62.195 61.300 -0.004 0.000 1.431 337 I CB -0.228 37.770 38.000 -0.004 0.000 1.087 337 I HN 0.136 nan 8.210 nan 0.000 0.424 338 A N 0.694 123.512 122.820 -0.003 0.000 1.969 338 A HA -0.056 4.264 4.320 0.000 0.000 0.218 338 A C 2.475 180.058 177.584 -0.003 0.000 1.169 338 A CA 1.579 53.614 52.037 -0.003 0.000 0.635 338 A CB -0.629 18.370 19.000 -0.003 0.000 0.810 338 A HN 0.404 nan 8.150 nan 0.000 0.445 339 A N -0.856 121.962 122.820 -0.003 0.000 2.014 339 A HA 0.122 4.442 4.320 0.000 0.000 0.218 339 A C 1.986 179.568 177.584 -0.003 0.000 1.163 339 A CA 1.131 53.166 52.037 -0.003 0.000 0.652 339 A CB -0.263 18.735 19.000 -0.003 0.000 0.808 339 A HN 0.400 nan 8.150 nan 0.000 0.449 340 L N -0.748 120.473 121.223 -0.003 0.000 2.249 340 L HA 0.036 4.376 4.340 0.000 0.000 0.207 340 L C 1.666 178.535 176.870 -0.002 0.000 1.090 340 L CA 1.059 55.898 54.840 -0.002 0.000 0.802 340 L CB -0.756 41.301 42.059 -0.003 0.000 0.947 340 L HN 0.495 nan 8.230 nan 0.000 0.453 341 E N -0.249 119.950 120.200 -0.002 0.000 2.494 341 E HA -0.143 4.207 4.350 0.000 0.000 0.193 341 E C 1.602 178.201 176.600 -0.002 0.000 1.074 341 E CA 0.098 56.497 56.400 -0.002 0.000 0.867 341 E CB 0.375 30.074 29.700 -0.002 0.000 0.924 341 E HN 0.297 nan 8.360 nan 0.000 0.502 342 K N 0.405 120.804 120.400 -0.002 0.000 2.244 342 K HA 0.099 4.419 4.320 0.000 0.000 0.200 342 K C 1.173 177.772 176.600 -0.002 0.000 1.052 342 K CA 0.164 56.450 56.287 -0.002 0.000 0.980 342 K CB 0.437 32.936 32.500 -0.002 0.000 0.838 342 K HN 0.072 nan 8.250 nan 0.000 0.481 343 L N 2.220 123.442 121.223 -0.002 0.000 2.737 343 L HA 0.088 4.428 4.340 0.000 0.000 0.236 343 L C 0.754 177.623 176.870 -0.001 0.000 1.219 343 L CA -0.304 54.535 54.840 -0.002 0.000 1.021 343 L CB 0.790 42.847 42.059 -0.002 0.000 1.291 343 L HN 0.045 nan 8.230 nan 0.000 0.470 344 V N -4.457 115.457 119.914 -0.001 0.000 3.376 344 V HA 0.121 4.241 4.120 0.000 0.000 0.313 344 V C 1.064 177.157 176.094 -0.001 0.000 1.393 344 V CA -0.254 62.045 62.300 -0.001 0.000 1.125 344 V CB -0.201 31.621 31.823 -0.001 0.000 1.037 344 V HN 0.406 nan 8.190 nan 0.000 0.440 345 Q N 1.685 121.484 119.800 -0.001 0.000 2.380 345 Q HA 0.199 4.539 4.340 0.000 0.000 0.254 345 Q C -0.304 175.696 176.000 -0.001 0.000 0.927 345 Q CA 0.122 55.925 55.803 -0.001 0.000 0.950 345 Q CB 0.020 28.758 28.738 -0.001 0.000 1.206 345 Q HN 0.485 nan 8.270 nan 0.000 0.414 346 K N 1.462 121.862 120.400 -0.001 0.000 2.267 346 K HA 0.150 4.470 4.320 0.000 0.000 0.282 346 K C 0.600 177.199 176.600 -0.001 0.000 1.078 346 K CA -0.076 56.210 56.287 -0.001 0.000 0.903 346 K CB 0.965 33.465 32.500 -0.001 0.000 1.111 346 K HN 0.264 nan 8.250 nan 0.000 0.475 347 L N -0.977 120.245 121.223 -0.001 0.000 2.526 347 L HA 0.433 4.773 4.340 0.000 0.000 0.210 347 L C 0.693 177.562 176.870 -0.000 0.000 1.048 347 L CA -0.044 54.796 54.840 -0.000 0.000 0.852 347 L CB 0.259 42.318 42.059 -0.000 0.000 1.128 347 L HN 0.506 nan 8.230 nan 0.000 0.482 348 E N 0.000 120.200 120.200 -0.001 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 348 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440