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 3gl2_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATFVRNAWYV AALPEELSEK PLGRTILDTP LALYRQPDGV VAALLDICPH DATA SEQUENCE RFAPLSDGIL VNGHLQCPYH GLEFDGGGQC VHNPHGNGAR PASLNVRSFP DATA SEQUENCE VVERDALIWI WPGDPALADP GAIPDFGCRV DPAYRTVGGY GHVDCNYKLL DATA SEQUENCE VDNLMDLGHA QYVHRANAQT DAFDRLEREV IVGDGEIQAL MKIPGGTPSV DATA SEQUENCE LMAKFXXXXX XPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.316 177.584 -0.446 0.000 1.274 2 A CA 0.000 51.808 52.037 -0.382 0.000 0.836 2 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 3 T N -0.037 114.202 114.554 -0.525 0.000 2.770 3 T HA 0.740 5.084 4.350 -0.010 0.000 0.297 3 T C -0.805 173.645 174.700 -0.416 0.000 0.997 3 T CA -0.222 61.673 62.100 -0.341 0.000 0.949 3 T CB 0.269 69.051 68.868 -0.143 0.000 0.941 3 T HN 0.245 nan 8.240 nan 0.000 0.457 4 F N 1.000 120.970 119.950 0.033 0.000 2.611 4 F HA 0.588 5.111 4.527 -0.008 0.000 0.324 4 F C -0.158 175.674 175.800 0.053 0.000 1.061 4 F CA -1.791 56.222 58.000 0.022 0.000 0.954 4 F CB 1.828 40.771 39.000 -0.094 0.000 1.301 4 F HN 0.266 nan 8.300 nan 0.000 0.482 5 V N 3.189 123.299 119.914 0.326 0.000 2.322 5 V HA 0.275 4.389 4.120 -0.010 0.000 0.258 5 V C 0.954 177.148 176.094 0.166 0.000 1.074 5 V CA -0.241 62.195 62.300 0.227 0.000 0.909 5 V CB 0.398 32.371 31.823 0.250 0.000 1.090 5 V HN 0.704 nan 8.190 nan 0.000 0.486 6 R N 2.225 122.756 120.500 0.051 0.000 2.161 6 R HA 0.070 4.404 4.340 -0.010 0.000 0.213 6 R C 0.335 176.441 176.300 -0.325 0.000 1.055 6 R CA 0.367 56.419 56.100 -0.079 0.000 0.996 6 R CB 0.118 30.396 30.300 -0.037 0.000 0.901 6 R HN 0.533 nan 8.270 nan 0.000 0.456 7 N N 1.321 119.846 118.700 -0.291 0.000 3.050 7 N HA 0.222 4.956 4.740 -0.010 0.000 0.289 7 N C -1.039 173.938 175.510 -0.888 0.000 1.209 7 N CA 0.187 52.905 53.050 -0.553 0.000 1.154 7 N CB 1.089 39.578 38.487 0.003 0.000 1.444 7 N HN 0.204 nan 8.380 nan 0.000 0.529 8 A N 0.234 122.198 122.820 -1.426 0.000 2.601 8 A HA 0.517 4.831 4.320 -0.010 0.000 0.291 8 A C -1.681 175.399 177.584 -0.841 0.000 1.075 8 A CA -0.884 50.578 52.037 -0.958 0.000 0.671 8 A CB 0.683 19.417 19.000 -0.442 0.000 1.277 8 A HN 0.339 nan 8.150 nan 0.000 0.417 9 W N 0.351 121.520 121.300 -0.219 0.000 2.287 9 W HA 0.604 5.258 4.660 -0.010 0.000 0.313 9 W C -0.709 175.806 176.519 -0.006 0.000 1.267 9 W CA 0.672 58.074 57.345 0.095 0.000 1.201 9 W CB 0.721 30.236 29.460 0.091 0.000 1.196 9 W HN 0.569 nan 8.180 nan 0.000 0.536 10 Y N 1.297 121.926 120.300 0.548 0.000 2.462 10 Y HA 0.430 4.974 4.550 -0.011 0.000 0.346 10 Y C 0.057 176.054 175.900 0.162 0.000 0.976 10 Y CA -1.437 56.870 58.100 0.344 0.000 1.044 10 Y CB 1.207 39.727 38.460 0.099 0.000 1.230 10 Y HN -0.071 nan 8.280 nan 0.000 0.455 11 V N 3.189 122.998 119.914 -0.176 0.000 2.479 11 V HA 0.142 4.255 4.120 -0.010 0.000 0.281 11 V C 0.635 176.477 176.094 -0.421 0.000 1.031 11 V CA 0.771 62.646 62.300 -0.708 0.000 1.038 11 V CB 0.575 31.632 31.823 -1.278 0.000 0.981 11 V HN 1.069 nan 8.190 nan 0.000 0.478 12 A N 4.183 126.771 122.820 -0.386 0.000 2.085 12 A HA 0.778 5.092 4.320 -0.010 0.000 0.208 12 A C 0.928 178.356 177.584 -0.260 0.000 1.191 12 A CA 0.816 52.727 52.037 -0.210 0.000 0.799 12 A CB 0.260 19.177 19.000 -0.140 0.000 0.877 12 A HN 1.150 nan 8.150 nan 0.000 0.473 13 A N -1.177 121.364 122.820 -0.465 0.000 2.602 13 A HA 0.655 4.969 4.320 -0.010 0.000 0.290 13 A C -1.141 176.163 177.584 -0.468 0.000 1.114 13 A CA -0.588 51.257 52.037 -0.319 0.000 0.683 13 A CB 0.324 19.202 19.000 -0.204 0.000 1.281 13 A HN 0.234 nan 8.150 nan 0.000 0.416 14 L N 0.818 121.902 121.223 -0.231 0.000 2.375 14 L HA 0.346 4.680 4.340 -0.010 0.000 0.271 14 L C -1.519 175.250 176.870 -0.169 0.000 1.107 14 L CA -1.878 52.831 54.840 -0.219 0.000 0.806 14 L CB 1.139 43.132 42.059 -0.111 0.000 1.146 14 L HN 0.503 nan 8.230 nan 0.000 0.447 15 P HA -0.215 nan 4.420 nan 0.000 0.216 15 P C 1.016 178.267 177.300 -0.082 0.000 1.150 15 P CA 1.176 64.209 63.100 -0.112 0.000 0.843 15 P CB 0.040 31.684 31.700 -0.094 0.000 0.787 16 E N 0.320 120.474 120.200 -0.077 0.000 2.478 16 E HA -0.151 4.193 4.350 -0.010 0.000 0.198 16 E C 1.266 177.833 176.600 -0.055 0.000 1.046 16 E CA 0.848 57.214 56.400 -0.056 0.000 0.870 16 E CB -0.718 28.952 29.700 -0.050 0.000 0.818 16 E HN 0.391 nan 8.360 nan 0.000 0.527 17 E N 0.673 120.830 120.200 -0.071 0.000 2.358 17 E HA 0.100 4.444 4.350 -0.010 0.000 0.195 17 E C 0.581 177.143 176.600 -0.063 0.000 1.010 17 E CA 0.233 56.588 56.400 -0.076 0.000 0.856 17 E CB 0.228 29.862 29.700 -0.111 0.000 0.795 17 E HN 0.263 nan 8.360 nan 0.000 0.504 18 L N 0.508 121.699 121.223 -0.054 0.000 2.344 18 L HA 0.357 4.691 4.340 -0.010 0.000 0.272 18 L C 0.338 177.203 176.870 -0.008 0.000 1.035 18 L CA -0.543 54.279 54.840 -0.030 0.000 0.807 18 L CB 1.599 43.635 42.059 -0.040 0.000 1.237 18 L HN 0.026 nan 8.230 nan 0.000 0.442 19 S N -0.422 115.291 115.700 0.022 0.000 2.761 19 S HA 0.192 4.656 4.470 -0.010 0.000 0.290 19 S C 0.127 174.769 174.600 0.070 0.000 1.222 19 S CA -0.845 57.374 58.200 0.030 0.000 0.954 19 S CB 1.123 64.330 63.200 0.012 0.000 1.281 19 S HN 0.611 nan 8.310 nan 0.000 0.527 20 E N 0.450 120.683 120.200 0.054 0.000 2.418 20 E HA 0.053 4.397 4.350 -0.010 0.000 0.197 20 E C 0.143 176.762 176.600 0.030 0.000 1.026 20 E CA 0.388 56.825 56.400 0.061 0.000 0.862 20 E CB 0.061 29.779 29.700 0.029 0.000 0.799 20 E HN 0.254 nan 8.360 nan 0.000 0.518 21 K N 2.277 122.691 120.400 0.024 0.000 2.262 21 K HA 0.192 4.506 4.320 -0.010 0.000 0.282 21 K C -2.638 173.978 176.600 0.026 0.000 1.066 21 K CA -2.222 54.069 56.287 0.007 0.000 0.901 21 K CB 0.923 33.422 32.500 -0.002 0.000 1.089 21 K HN -0.200 nan 8.250 nan 0.000 0.476 22 P HA 0.007 nan 4.420 nan 0.000 0.269 22 P C -0.937 176.380 177.300 0.028 0.000 1.215 22 P CA -0.438 62.700 63.100 0.063 0.000 0.780 22 P CB 0.508 32.225 31.700 0.028 0.000 0.898 23 L N 2.069 123.308 121.223 0.027 0.000 2.313 23 L HA 0.673 5.007 4.340 -0.010 0.000 0.283 23 L C 0.134 176.988 176.870 -0.026 0.000 1.013 23 L CA -0.168 54.659 54.840 -0.022 0.000 0.816 23 L CB 1.013 43.037 42.059 -0.058 0.000 1.236 23 L HN 0.427 nan 8.230 nan 0.000 0.419 24 G N 4.623 113.401 108.800 -0.036 0.000 2.320 24 G HA2 0.558 4.512 3.960 -0.010 0.000 0.300 24 G HA3 0.558 4.512 3.960 -0.010 0.000 0.300 24 G C -0.871 173.992 174.900 -0.061 0.000 1.126 24 G CA -0.475 44.602 45.100 -0.038 0.000 0.896 24 G HN 0.755 nan 8.290 nan 0.000 0.436 25 R N 1.409 121.864 120.500 -0.074 0.000 2.584 25 R HA 0.449 4.783 4.340 -0.010 0.000 0.276 25 R C -0.985 175.283 176.300 -0.054 0.000 1.046 25 R CA -0.544 55.508 56.100 -0.081 0.000 0.906 25 R CB 1.730 31.913 30.300 -0.194 0.000 1.215 25 R HN 0.460 nan 8.270 nan 0.000 0.449 26 T N 5.482 120.062 114.554 0.043 0.000 2.767 26 T HA 0.426 4.770 4.350 -0.010 0.000 0.288 26 T C -0.106 174.632 174.700 0.063 0.000 0.963 26 T CA -0.426 61.684 62.100 0.018 0.000 1.019 26 T CB 0.336 69.219 68.868 0.024 0.000 0.923 26 T HN 0.502 nan 8.240 nan 0.000 0.468 27 I N 1.021 121.520 120.570 -0.117 0.000 2.465 27 I HA 0.552 4.715 4.170 -0.010 0.000 0.291 27 I C -0.487 175.363 176.117 -0.445 0.000 1.014 27 I CA -1.398 59.769 61.300 -0.222 0.000 1.093 27 I CB 1.249 39.120 38.000 -0.215 0.000 1.267 27 I HN 0.427 nan 8.210 nan 0.000 0.431 28 L N 5.797 126.573 121.223 -0.746 0.000 3.854 28 L HA -0.256 4.078 4.340 -0.010 0.000 0.460 28 L C 0.246 176.738 176.870 -0.631 0.000 1.228 28 L CA 1.172 55.248 54.840 -1.275 0.000 0.760 28 L CB -2.072 39.319 42.059 -1.113 0.000 1.597 28 L HN 0.932 nan 8.230 nan 0.000 0.852 29 D N -1.866 118.333 120.400 -0.334 0.000 3.012 29 D HA -0.166 4.468 4.640 -0.010 0.000 0.222 29 D C 0.339 176.597 176.300 -0.070 0.000 1.167 29 D CA 1.645 55.605 54.000 -0.066 0.000 0.854 29 D CB -0.826 40.047 40.800 0.123 0.000 1.107 29 D HN 0.612 nan 8.370 nan 0.000 0.421 30 T N 1.467 115.937 114.554 -0.139 0.000 2.833 30 T HA 0.437 4.781 4.350 -0.010 0.000 0.297 30 T C -2.486 172.126 174.700 -0.147 0.000 1.015 30 T CA -1.182 60.847 62.100 -0.118 0.000 0.963 30 T CB 2.797 71.574 68.868 -0.151 0.000 0.955 30 T HN -0.105 nan 8.240 nan 0.000 0.449 31 P HA 0.434 nan 4.420 nan 0.000 0.286 31 P C -0.910 176.323 177.300 -0.112 0.000 1.269 31 P CA -0.479 62.571 63.100 -0.083 0.000 0.787 31 P CB 0.980 32.656 31.700 -0.041 0.000 0.920 32 L N 2.240 123.384 121.223 -0.132 0.000 2.341 32 L HA 0.773 5.107 4.340 -0.010 0.000 0.267 32 L C 0.191 177.028 176.870 -0.055 0.000 1.009 32 L CA -1.179 53.571 54.840 -0.150 0.000 0.819 32 L CB 2.237 44.146 42.059 -0.251 0.000 1.323 32 L HN 0.304 nan 8.230 nan 0.000 0.425 33 A N 3.554 126.378 122.820 0.007 0.000 2.285 33 A HA 0.768 5.082 4.320 -0.010 0.000 0.310 33 A C -0.888 176.779 177.584 0.138 0.000 1.266 33 A CA -0.361 51.724 52.037 0.080 0.000 0.832 33 A CB 0.447 19.520 19.000 0.121 0.000 1.163 33 A HN 0.603 nan 8.150 nan 0.000 0.499 34 L N 3.540 124.823 121.223 0.101 0.000 2.322 34 L HA 0.769 5.103 4.340 -0.010 0.000 0.281 34 L C -0.551 176.414 176.870 0.159 0.000 1.014 34 L CA -0.794 54.078 54.840 0.053 0.000 0.815 34 L CB 1.271 43.308 42.059 -0.037 0.000 1.247 34 L HN 0.835 nan 8.230 nan 0.000 0.421 35 Y N 0.633 120.933 120.300 -0.001 0.000 2.656 35 Y HA 0.624 5.168 4.550 -0.010 0.000 0.334 35 Y C -1.244 174.661 175.900 0.008 0.000 1.179 35 Y CA -1.378 56.724 58.100 0.002 0.000 1.050 35 Y CB 1.455 39.926 38.460 0.019 0.000 1.308 35 Y HN 0.408 nan 8.280 nan 0.000 0.456 36 R N 2.493 123.073 120.500 0.134 0.000 2.295 36 R HA 0.376 4.710 4.340 -0.010 0.000 0.324 36 R C -0.917 175.469 176.300 0.143 0.000 0.968 36 R CA -0.564 55.563 56.100 0.045 0.000 0.837 36 R CB 1.317 31.633 30.300 0.026 0.000 1.133 36 R HN 0.944 nan 8.270 nan 0.000 0.450 37 Q N 3.901 123.757 119.800 0.092 0.000 2.443 37 Q HA 0.095 4.428 4.340 -0.010 0.000 0.232 37 Q C -1.620 174.418 176.000 0.063 0.000 1.026 37 Q CA -1.608 54.273 55.803 0.130 0.000 0.924 37 Q CB 0.607 29.405 28.738 0.101 0.000 1.256 37 Q HN 0.411 nan 8.270 nan 0.000 0.519 38 P HA -0.205 nan 4.420 nan 0.000 0.217 38 P C 0.291 177.595 177.300 0.007 0.000 1.148 38 P CA 1.451 64.558 63.100 0.011 0.000 0.828 38 P CB 0.069 31.760 31.700 -0.014 0.000 0.783 39 D N -2.068 118.338 120.400 0.010 0.000 2.349 39 D HA 0.054 4.688 4.640 -0.010 0.000 0.224 39 D C 1.436 177.739 176.300 0.005 0.000 1.029 39 D CA 0.773 54.777 54.000 0.006 0.000 0.879 39 D CB -0.787 40.018 40.800 0.009 0.000 0.906 39 D HN 0.256 nan 8.370 nan 0.000 0.528 40 G N -0.698 108.106 108.800 0.006 0.000 2.195 40 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.224 40 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.224 40 G C 0.096 174.990 174.900 -0.009 0.000 0.990 40 G CA 0.081 45.181 45.100 -0.001 0.000 0.639 40 G HN 0.361 nan 8.290 nan 0.000 0.514 41 V N 1.693 121.601 119.914 -0.010 0.000 2.498 41 V HA 0.523 4.637 4.120 -0.010 0.000 0.279 41 V C 0.995 177.052 176.094 -0.062 0.000 1.048 41 V CA -0.566 61.720 62.300 -0.023 0.000 0.967 41 V CB 1.704 33.521 31.823 -0.010 0.000 0.988 41 V HN 0.236 nan 8.190 nan 0.000 0.473 42 V N 4.650 124.518 119.914 -0.077 0.000 2.546 42 V HA 0.685 4.799 4.120 -0.010 0.000 0.284 42 V C 0.538 176.515 176.094 -0.195 0.000 1.050 42 V CA -0.076 62.140 62.300 -0.140 0.000 0.981 42 V CB 1.388 33.155 31.823 -0.093 0.000 0.990 42 V HN 1.033 nan 8.190 nan 0.000 0.474 43 A N 3.919 126.488 122.820 -0.418 0.000 2.380 43 A HA 0.957 5.271 4.320 -0.010 0.000 0.315 43 A C -0.330 177.070 177.584 -0.306 0.000 1.101 43 A CA -0.405 51.395 52.037 -0.395 0.000 0.771 43 A CB 1.799 20.436 19.000 -0.606 0.000 1.287 43 A HN 1.364 nan 8.150 nan 0.000 0.436 44 A N 1.888 124.671 122.820 -0.063 0.000 2.410 44 A HA 0.651 4.965 4.320 -0.010 0.000 0.289 44 A C -0.934 176.763 177.584 0.188 0.000 1.200 44 A CA -0.241 51.818 52.037 0.037 0.000 0.751 44 A CB 0.279 19.309 19.000 0.050 0.000 1.161 44 A HN 0.746 nan 8.150 nan 0.000 0.459 45 L N 1.941 123.275 121.223 0.184 0.000 2.330 45 L HA 0.513 4.846 4.340 -0.010 0.000 0.271 45 L C -0.155 176.844 176.870 0.214 0.000 1.013 45 L CA -1.252 53.729 54.840 0.236 0.000 0.816 45 L CB 1.714 43.875 42.059 0.170 0.000 1.287 45 L HN 0.682 nan 8.230 nan 0.000 0.435 46 L N 1.699 123.116 121.223 0.323 0.000 2.559 46 L HA -0.040 4.294 4.340 -0.010 0.000 0.274 46 L C 0.473 177.383 176.870 0.067 0.000 1.205 46 L CA 0.572 55.549 54.840 0.229 0.000 0.907 46 L CB 0.039 42.247 42.059 0.249 0.000 1.153 46 L HN 0.510 nan 8.230 nan 0.000 0.490 47 D N 5.875 126.293 120.400 0.031 0.000 3.038 47 D HA 0.210 4.844 4.640 -0.010 0.000 0.243 47 D C -0.629 175.686 176.300 0.026 0.000 1.245 47 D CA 0.277 54.287 54.000 0.017 0.000 0.871 47 D CB -0.535 40.265 40.800 0.001 0.000 1.089 47 D HN 0.430 nan 8.370 nan 0.000 0.464 48 I N 0.936 121.524 120.570 0.031 0.000 2.563 48 I HA 0.091 4.255 4.170 -0.010 0.000 0.281 48 I C -0.176 176.007 176.117 0.110 0.000 1.110 48 I CA -0.979 60.367 61.300 0.077 0.000 1.073 48 I CB 1.493 39.502 38.000 0.015 0.000 1.215 48 I HN -0.005 nan 8.210 nan 0.000 0.460 49 C N 8.113 127.512 119.300 0.165 0.000 2.538 49 C HA 0.067 4.521 4.460 -0.010 0.000 0.408 49 C C -0.745 174.435 174.990 0.317 0.000 1.421 49 C CA -0.517 58.620 59.018 0.198 0.000 1.642 49 C CB 0.300 28.224 27.740 0.306 0.000 2.553 49 C HN 0.590 nan 8.230 nan 0.000 0.604 50 P HA -0.098 nan 4.420 nan 0.000 0.223 50 P C 1.299 178.767 177.300 0.281 0.000 1.151 50 P CA 1.274 64.556 63.100 0.304 0.000 0.787 50 P CB -0.242 31.607 31.700 0.247 0.000 0.788 51 H N 0.633 119.793 119.070 0.149 0.000 2.267 51 H HA 0.064 4.614 4.556 -0.010 0.000 0.302 51 H C 0.935 176.132 175.328 -0.217 0.000 1.056 51 H CA 1.147 57.199 56.048 0.007 0.000 1.269 51 H CB 0.374 30.170 29.762 0.057 0.000 1.385 51 H HN -0.153 nan 8.280 nan 0.000 0.501 52 R N -0.990 119.243 120.500 -0.444 0.000 2.566 52 R HA 0.047 4.381 4.340 -0.010 0.000 0.388 52 R C -0.657 175.449 176.300 -0.325 0.000 0.989 52 R CA -0.090 55.578 56.100 -0.718 0.000 1.164 52 R CB 0.933 30.930 30.300 -0.504 0.000 1.459 52 R HN 0.363 nan 8.270 nan 0.000 0.553 53 F N -1.230 118.787 119.950 0.111 0.000 2.306 53 F HA -0.189 4.333 4.527 -0.010 0.000 0.320 53 F C 0.622 176.476 175.800 0.090 0.000 0.610 53 F CA -0.222 57.829 58.000 0.085 0.000 1.806 53 F CB -2.248 36.784 39.000 0.053 0.000 2.328 53 F HN 0.073 nan 8.300 nan 0.000 0.281 54 A N 1.683 124.680 122.820 0.295 0.000 2.448 54 A HA 0.480 4.794 4.320 -0.010 0.000 0.239 54 A C -1.710 175.954 177.584 0.133 0.000 1.080 54 A CA -0.529 51.616 52.037 0.180 0.000 0.779 54 A CB -0.272 18.848 19.000 0.201 0.000 1.026 54 A HN 0.043 nan 8.150 nan 0.000 0.499 55 P HA 0.134 nan 4.420 nan 0.000 0.273 55 P C 0.581 177.911 177.300 0.050 0.000 1.319 55 P CA 0.044 63.170 63.100 0.044 0.000 0.885 55 P CB 0.280 31.986 31.700 0.011 0.000 1.015 56 L N 2.624 123.883 121.223 0.060 0.000 2.187 56 L HA -0.205 4.129 4.340 -0.010 0.000 0.213 56 L C 2.401 179.290 176.870 0.032 0.000 1.100 56 L CA 1.939 56.816 54.840 0.062 0.000 0.765 56 L CB -0.989 41.089 42.059 0.032 0.000 0.904 56 L HN 0.357 nan 8.230 nan 0.000 0.437 57 S N -1.936 113.778 115.700 0.024 0.000 2.515 57 S HA -0.108 4.356 4.470 -0.010 0.000 0.231 57 S C 1.187 175.787 174.600 -0.000 0.000 0.987 57 S CA 0.694 58.902 58.200 0.013 0.000 0.936 57 S CB -0.223 62.984 63.200 0.012 0.000 0.766 57 S HN 0.357 nan 8.310 nan 0.000 0.528 58 D N 1.712 122.113 120.400 0.002 0.000 2.328 58 D HA 0.290 4.924 4.640 -0.010 0.000 0.221 58 D C 0.948 177.247 176.300 -0.002 0.000 1.072 58 D CA 0.236 54.232 54.000 -0.006 0.000 0.850 58 D CB 0.164 40.955 40.800 -0.015 0.000 0.922 58 D HN 0.541 nan 8.370 nan 0.000 0.516 59 G N 0.448 109.250 108.800 0.003 0.000 2.557 59 G HA2 0.622 4.576 3.960 -0.010 0.000 0.302 59 G HA3 0.622 4.576 3.960 -0.010 0.000 0.302 59 G C 0.115 175.000 174.900 -0.025 0.000 1.311 59 G CA -0.607 44.496 45.100 0.006 0.000 1.030 59 G HN 0.168 nan 8.290 nan 0.000 0.509 60 I N -2.701 117.854 120.570 -0.025 0.000 3.067 60 I HA 0.608 4.772 4.170 -0.010 0.000 0.312 60 I C -0.541 175.534 176.117 -0.070 0.000 1.073 60 I CA -1.315 59.956 61.300 -0.048 0.000 1.016 60 I CB 1.967 39.951 38.000 -0.026 0.000 1.227 60 I HN 0.186 nan 8.210 nan 0.000 0.456 61 L N 3.098 124.270 121.223 -0.085 0.000 2.349 61 L HA 0.460 4.794 4.340 -0.010 0.000 0.275 61 L C -0.602 176.240 176.870 -0.047 0.000 1.115 61 L CA -0.677 54.113 54.840 -0.083 0.000 0.820 61 L CB 1.417 43.428 42.059 -0.080 0.000 1.135 61 L HN 0.394 nan 8.230 nan 0.000 0.445 62 V N 3.351 123.247 119.914 -0.030 0.000 2.443 62 V HA 0.207 4.321 4.120 -0.010 0.000 0.293 62 V C 0.362 176.421 176.094 -0.059 0.000 1.021 62 V CA -0.613 61.668 62.300 -0.031 0.000 0.848 62 V CB 1.336 33.151 31.823 -0.014 0.000 0.998 62 V HN 0.921 nan 8.190 nan 0.000 0.424 63 N N 4.115 122.756 118.700 -0.098 0.000 2.714 63 N HA -0.218 4.516 4.740 -0.010 0.000 0.252 63 N C 1.123 176.397 175.510 -0.394 0.000 1.014 63 N CA 1.873 54.819 53.050 -0.173 0.000 0.735 63 N CB -0.962 37.457 38.487 -0.113 0.000 0.924 63 N HN 1.660 nan 8.380 nan 0.000 0.540 64 G N -1.325 107.322 108.800 -0.255 0.000 2.184 64 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.264 64 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.264 64 G C -0.111 174.667 174.900 -0.203 0.000 0.975 64 G CA 0.734 45.697 45.100 -0.228 0.000 0.642 64 G HN 0.836 nan 8.290 nan 0.000 0.536 65 H N -1.077 118.017 119.070 0.039 0.000 2.466 65 H HA 0.564 5.114 4.556 -0.010 0.000 0.338 65 H C -0.018 175.294 175.328 -0.026 0.000 1.091 65 H CA -1.137 54.940 56.048 0.050 0.000 1.207 65 H CB 1.943 31.727 29.762 0.036 0.000 1.466 65 H HN 0.179 nan 8.280 nan 0.000 0.493 66 L N 3.085 124.344 121.223 0.060 0.000 2.418 66 L HA 0.085 4.419 4.340 -0.010 0.000 0.274 66 L C -0.019 176.935 176.870 0.140 0.000 1.135 66 L CA 0.216 55.006 54.840 -0.083 0.000 0.870 66 L CB 0.644 42.515 42.059 -0.313 0.000 1.154 66 L HN 0.661 nan 8.230 nan 0.000 0.462 67 Q N 5.447 125.296 119.800 0.082 0.000 2.340 67 Q HA 0.204 4.538 4.340 -0.010 0.000 0.259 67 Q C -0.683 175.412 176.000 0.160 0.000 0.964 67 Q CA -0.696 55.178 55.803 0.119 0.000 0.900 67 Q CB 1.110 29.887 28.738 0.064 0.000 1.228 67 Q HN 0.878 nan 8.270 nan 0.000 0.449 68 C N 7.271 126.729 119.300 0.263 0.000 2.523 68 C HA 0.076 4.530 4.460 -0.010 0.000 0.406 68 C C -1.013 174.085 174.990 0.179 0.000 1.449 68 C CA -1.146 58.027 59.018 0.258 0.000 1.588 68 C CB 0.154 28.114 27.740 0.367 0.000 2.514 68 C HN 0.761 nan 8.230 nan 0.000 0.606 69 P HA -0.085 nan 4.420 nan 0.000 0.230 69 P C 0.954 178.326 177.300 0.120 0.000 1.158 69 P CA 1.464 64.617 63.100 0.089 0.000 0.769 69 P CB -0.083 31.639 31.700 0.036 0.000 0.807 70 Y N 0.351 120.620 120.300 -0.051 0.000 2.222 70 Y HA -0.046 4.498 4.550 -0.010 0.000 0.290 70 Y C 1.411 177.075 175.900 -0.394 0.000 1.123 70 Y CA 0.853 58.791 58.100 -0.269 0.000 1.120 70 Y CB 0.217 38.485 38.460 -0.320 0.000 1.060 70 Y HN 0.022 nan 8.280 nan 0.000 0.508 71 H N -1.446 117.766 119.070 0.237 0.000 2.785 71 H HA 0.315 4.865 4.556 -0.010 0.000 0.268 71 H C 0.897 176.364 175.328 0.232 0.000 1.153 71 H CA 0.398 56.547 56.048 0.169 0.000 1.111 71 H CB 1.069 30.826 29.762 -0.008 0.000 1.633 71 H HN 0.501 nan 8.280 nan 0.000 0.576 72 G N 1.125 110.070 108.800 0.242 0.000 2.136 72 G HA2 -0.291 3.663 3.960 -0.010 0.000 0.242 72 G HA3 -0.291 3.663 3.960 -0.010 0.000 0.242 72 G C 0.124 175.076 174.900 0.086 0.000 0.989 72 G CA -0.155 45.034 45.100 0.149 0.000 0.682 72 G HN 0.308 nan 8.290 nan 0.000 0.522 73 L N 0.235 121.504 121.223 0.077 0.000 2.543 73 L HA 0.251 4.585 4.340 -0.010 0.000 0.285 73 L C 0.823 177.542 176.870 -0.253 0.000 1.236 73 L CA 0.720 55.477 54.840 -0.139 0.000 0.871 73 L CB 0.313 42.289 42.059 -0.138 0.000 1.121 73 L HN 0.326 nan 8.230 nan 0.000 0.501 74 E N 2.468 122.417 120.200 -0.418 0.000 2.195 74 E HA 0.578 4.922 4.350 -0.010 0.000 0.271 74 E C -1.456 174.748 176.600 -0.660 0.000 0.923 74 E CA -0.549 55.653 56.400 -0.329 0.000 0.790 74 E CB 1.929 31.589 29.700 -0.066 0.000 1.155 74 E HN 0.203 nan 8.360 nan 0.000 0.402 75 F N 1.331 121.323 119.950 0.069 0.000 2.565 75 F HA 0.225 4.746 4.527 -0.010 0.000 0.313 75 F C 0.169 176.042 175.800 0.123 0.000 1.091 75 F CA -1.118 56.926 58.000 0.074 0.000 0.915 75 F CB 1.397 40.469 39.000 0.120 0.000 1.208 75 F HN 0.398 nan 8.300 nan 0.000 0.453 76 D N 0.368 120.918 120.400 0.250 0.000 2.451 76 D HA 0.319 4.953 4.640 -0.010 0.000 0.259 76 D C 1.317 177.819 176.300 0.336 0.000 1.201 76 D CA -0.539 53.643 54.000 0.304 0.000 1.028 76 D CB 0.490 41.390 40.800 0.166 0.000 1.095 76 D HN 0.591 nan 8.370 nan 0.000 0.539 77 G N -1.591 107.377 108.800 0.280 0.000 2.534 77 G HA2 0.013 3.967 3.960 -0.010 0.000 0.217 77 G HA3 0.013 3.967 3.960 -0.010 0.000 0.217 77 G C 1.264 176.244 174.900 0.133 0.000 1.128 77 G CA 0.372 45.580 45.100 0.180 0.000 0.784 77 G HN 0.618 nan 8.290 nan 0.000 0.542 78 G N -0.587 108.295 108.800 0.135 0.000 2.813 78 G HA2 0.360 4.314 3.960 -0.010 0.000 0.209 78 G HA3 0.360 4.314 3.960 -0.010 0.000 0.209 78 G C 1.267 176.233 174.900 0.111 0.000 1.150 78 G CA 0.482 45.642 45.100 0.101 0.000 0.785 78 G HN 1.312 nan 8.290 nan 0.000 0.535 79 G N -0.931 107.970 108.800 0.168 0.000 2.176 79 G HA2 -0.281 3.672 3.960 -0.010 0.000 0.253 79 G HA3 -0.281 3.672 3.960 -0.010 0.000 0.253 79 G C 0.286 175.336 174.900 0.249 0.000 0.979 79 G CA 0.344 45.552 45.100 0.181 0.000 0.641 79 G HN 0.691 nan 8.290 nan 0.000 0.530 80 Q N 0.083 120.003 119.800 0.201 0.000 2.311 80 Q HA 0.388 4.722 4.340 -0.010 0.000 0.272 80 Q C 0.824 176.938 176.000 0.190 0.000 1.012 80 Q CA -0.161 55.740 55.803 0.163 0.000 0.891 80 Q CB 0.538 29.323 28.738 0.080 0.000 1.201 80 Q HN 0.527 nan 8.270 nan 0.000 0.391 81 C N 5.157 124.538 119.300 0.136 0.000 2.624 81 C HA 0.225 4.679 4.460 -0.010 0.000 0.397 81 C C 1.389 176.285 174.990 -0.157 0.000 1.331 81 C CA -0.202 58.739 59.018 -0.129 0.000 1.716 81 C CB -1.071 26.596 27.740 -0.121 0.000 2.452 81 C HN 0.785 nan 8.230 nan 0.000 0.586 82 V N 2.620 122.389 119.914 -0.241 0.000 3.528 82 V HA 0.381 4.495 4.120 -0.010 0.000 0.294 82 V C 0.143 176.182 176.094 -0.092 0.000 1.404 82 V CA 0.459 62.638 62.300 -0.201 0.000 1.065 82 V CB -1.074 30.509 31.823 -0.400 0.000 0.904 82 V HN 0.946 nan 8.190 nan 0.000 0.435 83 H N 1.041 119.960 119.070 -0.253 0.000 3.137 83 H HA 0.587 5.137 4.556 -0.010 0.000 0.336 83 H C -1.549 173.658 175.328 -0.202 0.000 1.055 83 H CA -0.365 55.568 56.048 -0.191 0.000 1.349 83 H CB 1.457 31.126 29.762 -0.156 0.000 1.939 83 H HN 0.244 nan 8.280 nan 0.000 0.487 84 N N 5.764 124.074 118.700 -0.651 0.000 2.569 84 N HA 0.286 5.020 4.740 -0.010 0.000 0.254 84 N C -2.383 172.712 175.510 -0.691 0.000 1.004 84 N CA -2.331 50.417 53.050 -0.502 0.000 0.904 84 N CB 2.042 40.367 38.487 -0.269 0.000 1.165 84 N HN 0.380 nan 8.380 nan 0.000 0.513 85 P HA 0.028 nan 4.420 nan 0.000 0.247 85 P C -0.677 176.265 177.300 -0.597 0.000 1.225 85 P CA 0.582 63.320 63.100 -0.604 0.000 0.768 85 P CB -0.091 31.339 31.700 -0.450 0.000 1.020 86 H N -0.547 118.408 119.070 -0.191 0.000 2.529 86 H HA 0.389 4.939 4.556 -0.010 0.000 0.348 86 H C 1.529 176.781 175.328 -0.128 0.000 1.152 86 H CA 0.187 56.148 56.048 -0.144 0.000 1.202 86 H CB 1.489 31.148 29.762 -0.172 0.000 1.562 86 H HN 0.063 nan 8.280 nan 0.000 0.515 87 G N 2.804 111.622 108.800 0.030 0.000 2.684 87 G HA2 -0.445 3.509 3.960 -0.010 0.000 0.332 87 G HA3 -0.445 3.509 3.960 -0.010 0.000 0.332 87 G C 1.028 175.906 174.900 -0.037 0.000 1.306 87 G CA 0.881 45.974 45.100 -0.011 0.000 1.002 87 G HN 0.792 nan 8.290 nan 0.000 0.545 88 N N 2.613 121.289 118.700 -0.040 0.000 2.461 88 N HA 0.284 5.018 4.740 -0.010 0.000 0.188 88 N C 1.656 177.127 175.510 -0.064 0.000 1.134 88 N CA 1.553 54.576 53.050 -0.044 0.000 0.878 88 N CB -0.229 38.237 38.487 -0.034 0.000 0.972 88 N HN 2.352 nan 8.380 nan 0.000 0.456 89 G N -0.618 108.126 108.800 -0.093 0.000 2.160 89 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.251 89 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.251 89 G C 0.251 175.075 174.900 -0.126 0.000 1.008 89 G CA 0.212 45.222 45.100 -0.151 0.000 0.724 89 G HN 0.831 nan 8.290 nan 0.000 0.514 90 A N -0.214 122.554 122.820 -0.088 0.000 2.462 90 A HA 0.662 4.975 4.320 -0.010 0.000 0.243 90 A C 0.917 178.454 177.584 -0.078 0.000 1.076 90 A CA 0.309 52.305 52.037 -0.068 0.000 0.773 90 A CB 0.235 19.207 19.000 -0.048 0.000 1.010 90 A HN 0.565 nan 8.150 nan 0.000 0.493 91 R N 2.643 123.105 120.500 -0.063 0.000 2.724 91 R HA 0.261 4.595 4.340 -0.010 0.000 0.284 91 R C -2.500 173.785 176.300 -0.025 0.000 1.481 91 R CA -1.354 54.711 56.100 -0.057 0.000 1.652 91 R CB 0.459 30.717 30.300 -0.071 0.000 1.175 91 R HN 0.628 nan 8.270 nan 0.000 0.613 92 P HA -0.045 nan 4.420 nan 0.000 0.267 92 P C 0.491 177.804 177.300 0.020 0.000 1.201 92 P CA 0.085 63.186 63.100 0.002 0.000 0.775 92 P CB 0.911 32.612 31.700 0.003 0.000 0.854 93 A N 1.951 124.786 122.820 0.025 0.000 2.125 93 A HA -0.127 4.187 4.320 -0.010 0.000 0.219 93 A C 2.044 179.662 177.584 0.056 0.000 1.156 93 A CA 1.557 53.617 52.037 0.038 0.000 0.671 93 A CB -1.228 17.790 19.000 0.030 0.000 0.794 93 A HN 0.655 nan 8.150 nan 0.000 0.459 94 S N -0.519 115.214 115.700 0.054 0.000 2.555 94 S HA 0.096 4.560 4.470 -0.010 0.000 0.230 94 S C 1.320 175.983 174.600 0.106 0.000 0.978 94 S CA 0.729 58.971 58.200 0.071 0.000 0.934 94 S CB -0.404 62.831 63.200 0.058 0.000 0.766 94 S HN 0.485 nan 8.310 nan 0.000 0.533 95 L N 0.875 122.165 121.223 0.112 0.000 2.592 95 L HA 0.251 4.585 4.340 -0.010 0.000 0.227 95 L C 0.004 177.049 176.870 0.290 0.000 1.127 95 L CA -0.257 54.688 54.840 0.175 0.000 0.884 95 L CB -0.455 41.665 42.059 0.101 0.000 1.065 95 L HN 0.224 nan 8.230 nan 0.000 0.457 96 N N 0.489 119.316 118.700 0.212 0.000 2.525 96 N HA 0.175 4.909 4.740 -0.010 0.000 0.271 96 N C -0.434 175.177 175.510 0.167 0.000 1.194 96 N CA 0.030 53.221 53.050 0.235 0.000 0.964 96 N CB 2.517 41.088 38.487 0.139 0.000 1.126 96 N HN -0.211 nan 8.380 nan 0.000 0.452 97 V N 1.255 121.230 119.914 0.100 0.000 2.769 97 V HA 0.328 4.442 4.120 -0.010 0.000 0.312 97 V C 0.313 176.399 176.094 -0.013 0.000 1.058 97 V CA -1.021 61.256 62.300 -0.039 0.000 0.952 97 V CB 1.627 33.257 31.823 -0.323 0.000 1.019 97 V HN 0.644 nan 8.190 nan 0.000 0.445 98 R N 3.045 123.526 120.500 -0.031 0.000 2.538 98 R HA 0.223 4.557 4.340 -0.010 0.000 0.282 98 R C -0.232 176.038 176.300 -0.050 0.000 1.009 98 R CA 0.454 56.492 56.100 -0.104 0.000 1.063 98 R CB 0.435 30.620 30.300 -0.191 0.000 0.945 98 R HN 0.768 nan 8.270 nan 0.000 0.414 99 S N 3.992 119.638 115.700 -0.089 0.000 2.473 99 S HA 0.486 4.950 4.470 -0.010 0.000 0.307 99 S C -1.008 173.561 174.600 -0.051 0.000 1.094 99 S CA -0.704 57.524 58.200 0.046 0.000 1.070 99 S CB 0.553 63.792 63.200 0.065 0.000 1.019 99 S HN 0.439 nan 8.310 nan 0.000 0.480 100 F N 3.869 123.847 119.950 0.047 0.000 2.397 100 F HA 0.465 4.985 4.527 -0.010 0.000 0.331 100 F C -1.876 173.983 175.800 0.098 0.000 1.090 100 F CA -2.194 55.848 58.000 0.070 0.000 1.065 100 F CB 1.006 40.047 39.000 0.069 0.000 1.184 100 F HN 0.387 nan 8.300 nan 0.000 0.499 101 P HA 0.151 nan 4.420 nan 0.000 0.267 101 P C -1.129 176.434 177.300 0.439 0.000 1.205 101 P CA 0.026 63.288 63.100 0.271 0.000 0.765 101 P CB 0.750 32.540 31.700 0.150 0.000 0.828 102 V N 4.151 124.299 119.914 0.389 0.000 2.709 102 V HA 0.493 4.607 4.120 -0.010 0.000 0.308 102 V C -0.263 175.988 176.094 0.261 0.000 1.062 102 V CA -0.672 61.840 62.300 0.354 0.000 0.901 102 V CB 2.599 34.526 31.823 0.173 0.000 1.003 102 V HN 0.187 nan 8.190 nan 0.000 0.425 103 V N 2.857 122.893 119.914 0.202 0.000 2.623 103 V HA 0.431 4.545 4.120 -0.010 0.000 0.304 103 V C -0.407 175.735 176.094 0.080 0.000 1.054 103 V CA -0.591 61.724 62.300 0.025 0.000 0.882 103 V CB 1.983 33.650 31.823 -0.261 0.000 1.002 103 V HN 0.994 nan 8.190 nan 0.000 0.424 104 E N 5.125 125.345 120.200 0.033 0.000 2.081 104 E HA 0.608 4.952 4.350 -0.010 0.000 0.281 104 E C -0.410 176.210 176.600 0.034 0.000 0.986 104 E CA -0.515 55.900 56.400 0.025 0.000 0.796 104 E CB 0.851 30.544 29.700 -0.012 0.000 1.085 104 E HN 0.618 nan 8.360 nan 0.000 0.398 105 R N 3.665 124.223 120.500 0.097 0.000 2.626 105 R HA 0.158 4.492 4.340 -0.010 0.000 0.274 105 R C -1.110 175.263 176.300 0.122 0.000 1.031 105 R CA -0.399 55.753 56.100 0.086 0.000 0.898 105 R CB 0.999 31.326 30.300 0.045 0.000 1.222 105 R HN 0.550 nan 8.270 nan 0.000 0.455 106 D N 2.766 123.211 120.400 0.076 0.000 2.772 106 D HA -0.234 4.400 4.640 -0.010 0.000 0.233 106 D C 0.054 176.364 176.300 0.017 0.000 1.143 106 D CA 1.515 55.566 54.000 0.084 0.000 0.700 106 D CB -1.102 39.812 40.800 0.191 0.000 1.076 106 D HN 0.989 nan 8.370 nan 0.000 0.430 107 A N -1.497 121.310 122.820 -0.022 0.000 2.822 107 A HA -0.195 4.119 4.320 -0.010 0.000 0.287 107 A C 0.239 177.724 177.584 -0.166 0.000 1.479 107 A CA 1.484 53.476 52.037 -0.075 0.000 0.779 107 A CB -1.699 17.265 19.000 -0.059 0.000 1.022 107 A HN 0.505 nan 8.150 nan 0.000 0.532 108 L N -0.901 120.198 121.223 -0.207 0.000 2.371 108 L HA 0.700 5.034 4.340 -0.010 0.000 0.262 108 L C -0.138 176.497 176.870 -0.391 0.000 1.006 108 L CA -1.211 53.357 54.840 -0.454 0.000 0.818 108 L CB 1.784 43.372 42.059 -0.784 0.000 1.354 108 L HN 0.193 nan 8.230 nan 0.000 0.415 109 I N 0.954 121.231 120.570 -0.488 0.000 2.328 109 I HA 0.229 4.393 4.170 -0.010 0.000 0.287 109 I C -0.957 174.980 176.117 -0.301 0.000 1.012 109 I CA -0.542 60.588 61.300 -0.285 0.000 1.195 109 I CB 0.650 38.520 38.000 -0.218 0.000 1.350 109 I HN 0.498 nan 8.210 nan 0.000 0.464 110 W N 6.808 128.072 121.300 -0.060 0.000 2.433 110 W HA 0.575 5.229 4.660 -0.011 0.000 0.315 110 W C -0.246 176.482 176.519 0.349 0.000 1.087 110 W CA -0.553 56.844 57.345 0.087 0.000 1.205 110 W CB 1.414 30.854 29.460 -0.033 0.000 1.288 110 W HN 0.149 nan 8.180 nan 0.000 0.504 111 I N 3.105 124.079 120.570 0.673 0.000 2.509 111 I HA 0.212 4.376 4.170 -0.010 0.000 0.293 111 I C -0.801 175.615 176.117 0.498 0.000 1.020 111 I CA -2.235 59.385 61.300 0.533 0.000 1.088 111 I CB 1.341 39.466 38.000 0.207 0.000 1.267 111 I HN 0.521 nan 8.210 nan 0.000 0.430 112 W N 8.657 129.947 121.300 -0.017 0.000 2.317 112 W HA 0.356 5.011 4.660 -0.009 0.000 0.327 112 W C -1.974 174.562 176.519 0.028 0.000 1.036 112 W CA -1.941 55.213 57.345 -0.319 0.000 1.419 112 W CB 1.769 30.665 29.460 -0.940 0.000 1.253 112 W HN 0.365 nan 8.180 nan 0.000 0.392 113 P HA 0.071 nan 4.420 nan 0.000 0.249 113 P C 0.803 178.141 177.300 0.063 0.000 1.229 113 P CA 0.545 63.707 63.100 0.102 0.000 0.788 113 P CB 0.745 32.370 31.700 -0.125 0.000 1.072 114 G N 0.074 108.772 108.800 -0.170 0.000 2.849 114 G HA2 0.112 4.066 3.960 -0.010 0.000 0.174 114 G HA3 0.112 4.066 3.960 -0.010 0.000 0.174 114 G C -0.795 174.251 174.900 0.243 0.000 1.370 114 G CA -0.228 44.844 45.100 -0.047 0.000 1.040 114 G HN -0.016 nan 8.290 nan 0.000 0.582 115 D N 1.096 121.675 120.400 0.299 0.000 2.368 115 D HA 0.095 4.729 4.640 -0.010 0.000 0.268 115 D C -0.964 175.471 176.300 0.226 0.000 1.298 115 D CA -1.616 52.520 54.000 0.227 0.000 0.938 115 D CB 1.454 42.358 40.800 0.173 0.000 1.101 115 D HN -0.051 nan 8.370 nan 0.000 0.509 116 P HA -0.106 nan 4.420 nan 0.000 0.222 116 P C 1.046 178.249 177.300 -0.161 0.000 1.147 116 P CA 0.657 63.727 63.100 -0.050 0.000 0.790 116 P CB 0.108 31.770 31.700 -0.064 0.000 0.780 117 A N -0.074 122.693 122.820 -0.089 0.000 2.076 117 A HA -0.099 4.215 4.320 -0.010 0.000 0.220 117 A C 2.162 179.645 177.584 -0.169 0.000 1.160 117 A CA 1.148 53.126 52.037 -0.099 0.000 0.653 117 A CB -1.286 17.688 19.000 -0.044 0.000 0.801 117 A HN 0.207 nan 8.150 nan 0.000 0.455 118 L N -1.240 119.838 121.223 -0.242 0.000 2.693 118 L HA 0.223 4.557 4.340 -0.010 0.000 0.235 118 L C 1.166 177.552 176.870 -0.807 0.000 1.127 118 L CA -0.009 54.658 54.840 -0.288 0.000 0.914 118 L CB 0.011 42.080 42.059 0.016 0.000 1.193 118 L HN 0.337 nan 8.230 nan 0.000 0.502 119 A N 0.907 122.990 122.820 -1.229 0.000 2.545 119 A HA 0.078 4.392 4.320 -0.010 0.000 0.297 119 A C -0.432 176.800 177.584 -0.585 0.000 1.340 119 A CA 0.054 51.032 52.037 -1.765 0.000 1.016 119 A CB -0.381 17.764 19.000 -1.425 0.000 1.122 119 A HN 0.123 nan 8.150 nan 0.000 0.537 120 D N 3.996 124.196 120.400 -0.332 0.000 2.373 120 D HA 0.392 5.026 4.640 -0.010 0.000 0.227 120 D C -1.898 174.569 176.300 0.279 0.000 1.091 120 D CA -2.140 51.873 54.000 0.022 0.000 0.840 120 D CB 1.547 42.338 40.800 -0.014 0.000 1.060 120 D HN 0.168 nan 8.370 nan 0.000 0.502 121 P HA 0.057 nan 4.420 nan 0.000 0.231 121 P C 1.230 178.370 177.300 -0.267 0.000 1.158 121 P CA 0.396 63.359 63.100 -0.228 0.000 0.763 121 P CB 0.297 31.865 31.700 -0.220 0.000 0.805 122 G N 0.145 108.880 108.800 -0.108 0.000 2.534 122 G HA2 -0.059 3.894 3.960 -0.010 0.000 0.217 122 G HA3 -0.059 3.894 3.960 -0.010 0.000 0.217 122 G C 1.328 176.161 174.900 -0.112 0.000 1.128 122 G CA 0.605 45.639 45.100 -0.110 0.000 0.784 122 G HN 0.360 nan 8.290 nan 0.000 0.542 123 A N -0.139 122.645 122.820 -0.060 0.000 2.308 123 A HA 0.496 4.810 4.320 -0.010 0.000 0.217 123 A C 0.805 178.305 177.584 -0.141 0.000 1.216 123 A CA -0.471 51.565 52.037 -0.003 0.000 0.864 123 A CB -0.010 19.106 19.000 0.192 0.000 0.902 123 A HN 0.281 nan 8.150 nan 0.000 0.499 124 I N 2.329 122.623 120.570 -0.460 0.000 2.598 124 I HA 0.105 4.269 4.170 -0.010 0.000 0.284 124 I C -1.936 173.854 176.117 -0.545 0.000 1.140 124 I CA -1.575 59.222 61.300 -0.838 0.000 1.420 124 I CB 0.792 38.032 38.000 -1.266 0.000 1.387 124 I HN 0.126 nan 8.210 nan 0.000 0.553 125 P HA -0.016 nan 4.420 nan 0.000 0.268 125 P C -0.768 176.532 177.300 -0.000 0.000 1.208 125 P CA -0.202 62.811 63.100 -0.145 0.000 0.777 125 P CB 0.417 32.176 31.700 0.100 0.000 0.875 126 D N 1.414 121.781 120.400 -0.056 0.000 2.339 126 D HA 0.162 4.795 4.640 -0.010 0.000 0.241 126 D C -0.960 175.262 176.300 -0.130 0.000 1.183 126 D CA -0.165 53.807 54.000 -0.046 0.000 0.859 126 D CB -0.377 40.355 40.800 -0.115 0.000 1.067 126 D HN 0.169 nan 8.370 nan 0.000 0.484 127 F N 2.107 122.078 119.950 0.036 0.000 2.627 127 F HA 0.311 4.831 4.527 -0.011 0.000 0.329 127 F C 1.700 177.500 175.800 -0.001 0.000 1.378 127 F CA -0.799 57.223 58.000 0.037 0.000 1.134 127 F CB 1.364 40.419 39.000 0.092 0.000 1.229 127 F HN 0.501 nan 8.300 nan 0.000 0.537 128 G N -0.221 108.617 108.800 0.063 0.000 2.443 128 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.219 128 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.219 128 G C 1.766 176.670 174.900 0.007 0.000 1.131 128 G CA 1.026 46.148 45.100 0.036 0.000 0.775 128 G HN 0.695 nan 8.290 nan 0.000 0.547 129 C N -0.049 119.206 119.300 -0.076 0.000 2.401 129 C HA 0.107 4.561 4.460 -0.010 0.000 0.286 129 C C 2.540 177.469 174.990 -0.102 0.000 1.332 129 C CA 0.369 59.241 59.018 -0.244 0.000 1.795 129 C CB -1.090 26.310 27.740 -0.565 0.000 1.922 129 C HN 0.416 nan 8.230 nan 0.000 0.520 130 R N 1.070 121.570 120.500 -0.000 0.000 2.235 130 R HA 0.056 4.390 4.340 -0.010 0.000 0.213 130 R C 1.431 177.750 176.300 0.032 0.000 1.059 130 R CA 1.479 57.596 56.100 0.028 0.000 0.997 130 R CB 0.004 30.337 30.300 0.055 0.000 0.884 130 R HN 0.720 nan 8.270 nan 0.000 0.462 131 V N -2.975 116.964 119.914 0.042 0.000 3.111 131 V HA 0.231 4.345 4.120 -0.010 0.000 0.343 131 V C -0.545 175.584 176.094 0.059 0.000 1.417 131 V CA -0.747 61.577 62.300 0.041 0.000 1.142 131 V CB 0.553 32.393 31.823 0.028 0.000 1.114 131 V HN -0.145 nan 8.190 nan 0.000 0.520 132 D N 2.432 122.890 120.400 0.096 0.000 2.295 132 D HA 0.401 5.035 4.640 -0.010 0.000 0.248 132 D C -1.544 174.844 176.300 0.147 0.000 1.154 132 D CA -1.961 52.128 54.000 0.149 0.000 0.857 132 D CB 2.370 43.337 40.800 0.277 0.000 1.117 132 D HN 0.132 nan 8.370 nan 0.000 0.468 133 P HA -0.034 nan 4.420 nan 0.000 0.222 133 P C 0.586 177.893 177.300 0.011 0.000 1.147 133 P CA 0.694 63.818 63.100 0.041 0.000 0.790 133 P CB 0.279 31.991 31.700 0.020 0.000 0.780 134 A N -2.766 120.056 122.820 0.004 0.000 2.208 134 A HA 0.034 4.348 4.320 -0.010 0.000 0.209 134 A C 0.258 177.649 177.584 -0.323 0.000 1.161 134 A CA 0.491 52.438 52.037 -0.150 0.000 0.782 134 A CB -0.771 18.113 19.000 -0.192 0.000 0.816 134 A HN 0.115 nan 8.150 nan 0.000 0.477 135 Y N -1.119 119.164 120.300 -0.029 0.000 2.446 135 Y HA 0.595 5.139 4.550 -0.010 0.000 0.338 135 Y C 0.323 176.185 175.900 -0.064 0.000 1.055 135 Y CA -1.101 56.969 58.100 -0.051 0.000 1.101 135 Y CB 1.238 39.691 38.460 -0.012 0.000 1.221 135 Y HN 0.131 nan 8.280 nan 0.000 0.460 136 R N 1.231 121.757 120.500 0.044 0.000 2.229 136 R HA 0.463 4.797 4.340 -0.010 0.000 0.332 136 R C -1.325 174.981 176.300 0.010 0.000 0.989 136 R CA -0.183 55.913 56.100 -0.007 0.000 0.842 136 R CB 0.501 30.750 30.300 -0.086 0.000 1.119 136 R HN 0.642 nan 8.270 nan 0.000 0.456 137 T N 4.760 119.327 114.554 0.022 0.000 2.795 137 T HA 0.523 4.867 4.350 -0.010 0.000 0.282 137 T C -0.879 173.825 174.700 0.006 0.000 0.980 137 T CA -0.448 61.663 62.100 0.018 0.000 1.012 137 T CB 1.142 70.020 68.868 0.018 0.000 0.936 137 T HN 0.502 nan 8.240 nan 0.000 0.457 138 V N 0.503 120.427 119.914 0.016 0.000 2.888 138 V HA 1.081 5.195 4.120 -0.010 0.000 0.309 138 V C -0.128 175.989 176.094 0.038 0.000 1.114 138 V CA -0.265 62.049 62.300 0.023 0.000 0.940 138 V CB 1.566 33.414 31.823 0.041 0.000 1.021 138 V HN 1.057 nan 8.190 nan 0.000 0.426 139 G N 1.508 110.304 108.800 -0.006 0.000 2.565 139 G HA2 0.938 4.892 3.960 -0.010 0.000 0.142 139 G HA3 0.938 4.892 3.960 -0.010 0.000 0.142 139 G C -0.105 174.647 174.900 -0.248 0.000 1.181 139 G CA 0.173 45.238 45.100 -0.058 0.000 1.066 139 G HN 2.213 nan 8.290 nan 0.000 0.530 140 G N -1.949 106.414 108.800 -0.730 0.000 2.323 140 G HA2 0.551 4.505 3.960 -0.010 0.000 0.291 140 G HA3 0.551 4.505 3.960 -0.010 0.000 0.291 140 G C -2.241 172.015 174.900 -1.073 0.000 1.278 140 G CA 0.105 44.798 45.100 -0.677 0.000 0.860 140 G HN 1.648 nan 8.290 nan 0.000 0.504 141 Y N 0.433 120.381 120.300 -0.586 0.000 2.409 141 Y HA 0.713 5.257 4.550 -0.010 0.000 0.343 141 Y C 0.162 176.035 175.900 -0.045 0.000 0.973 141 Y CA -0.143 57.718 58.100 -0.398 0.000 1.064 141 Y CB 2.146 40.471 38.460 -0.226 0.000 1.207 141 Y HN 0.995 nan 8.280 nan 0.000 0.452 142 G N 4.379 112.713 108.800 -0.776 0.000 2.542 142 G HA2 0.243 4.197 3.960 -0.010 0.000 0.311 142 G HA3 0.243 4.197 3.960 -0.010 0.000 0.311 142 G C -2.092 172.308 174.900 -0.833 0.000 1.298 142 G CA -0.714 44.056 45.100 -0.549 0.000 0.973 142 G HN 0.819 nan 8.290 nan 0.000 0.487 143 H N 1.373 120.148 119.070 -0.492 0.000 2.502 143 H HA 0.556 5.106 4.556 -0.010 0.000 0.327 143 H C -0.926 174.344 175.328 -0.097 0.000 1.099 143 H CA -0.160 55.776 56.048 -0.187 0.000 1.323 143 H CB 1.684 31.478 29.762 0.053 0.000 1.450 143 H HN 0.196 nan 8.280 nan 0.000 0.502 144 V N 4.672 124.222 119.914 -0.608 0.000 2.656 144 V HA 0.062 4.176 4.120 -0.010 0.000 0.307 144 V C -0.059 175.784 176.094 -0.419 0.000 1.051 144 V CA -1.010 61.074 62.300 -0.361 0.000 0.893 144 V CB 1.955 33.649 31.823 -0.215 0.000 0.999 144 V HN 0.775 nan 8.190 nan 0.000 0.426 145 D N 3.314 123.611 120.400 -0.172 0.000 2.845 145 D HA 0.311 4.945 4.640 -0.010 0.000 0.235 145 D C -0.050 176.207 176.300 -0.071 0.000 1.158 145 D CA 0.274 54.225 54.000 -0.082 0.000 0.990 145 D CB 0.481 41.290 40.800 0.016 0.000 1.094 145 D HN 0.791 nan 8.370 nan 0.000 0.486 146 C N -0.712 118.532 119.300 -0.094 0.000 3.171 146 C HA 0.486 4.940 4.460 -0.010 0.000 0.308 146 C C 0.264 175.247 174.990 -0.011 0.000 1.334 146 C CA -1.315 57.672 59.018 -0.051 0.000 1.473 146 C CB 1.593 29.294 27.740 -0.066 0.000 1.866 146 C HN 0.324 nan 8.230 nan 0.000 0.465 147 N N 0.862 119.577 118.700 0.025 0.000 2.412 147 N HA -0.043 4.691 4.740 -0.010 0.000 0.258 147 N C 1.009 176.585 175.510 0.111 0.000 1.236 147 N CA 0.605 53.717 53.050 0.104 0.000 0.882 147 N CB 0.468 38.990 38.487 0.057 0.000 1.066 147 N HN 0.986 nan 8.380 nan 0.000 0.465 148 Y N 3.096 123.412 120.300 0.026 0.000 2.315 148 Y HA -0.101 4.443 4.550 -0.010 0.000 0.288 148 Y C 1.658 177.580 175.900 0.038 0.000 1.154 148 Y CA 0.853 58.973 58.100 0.034 0.000 1.229 148 Y CB -0.043 38.480 38.460 0.107 0.000 0.980 148 Y HN 0.440 nan 8.280 nan 0.000 0.540 149 K N 0.897 120.979 120.400 -0.530 0.000 2.217 149 K HA -0.020 4.294 4.320 -0.010 0.000 0.202 149 K C 1.848 178.311 176.600 -0.229 0.000 1.051 149 K CA 1.156 57.141 56.287 -0.504 0.000 0.952 149 K CB -0.142 32.064 32.500 -0.490 0.000 0.736 149 K HN 0.421 nan 8.250 nan 0.000 0.453 150 L N 0.701 121.830 121.223 -0.157 0.000 2.191 150 L HA -0.149 4.185 4.340 -0.010 0.000 0.212 150 L C 2.127 178.922 176.870 -0.124 0.000 1.103 150 L CA 0.883 55.650 54.840 -0.122 0.000 0.769 150 L CB -0.178 41.822 42.059 -0.098 0.000 0.908 150 L HN 0.215 nan 8.230 nan 0.000 0.438 151 L N -1.380 119.774 121.223 -0.116 0.000 2.307 151 L HA -0.065 4.269 4.340 -0.010 0.000 0.211 151 L C 2.325 179.146 176.870 -0.081 0.000 1.099 151 L CA 0.133 54.892 54.840 -0.134 0.000 0.816 151 L CB 0.179 42.131 42.059 -0.179 0.000 0.952 151 L HN 0.040 nan 8.230 nan 0.000 0.455 152 V N -0.204 119.682 119.914 -0.047 0.000 2.261 152 V HA -0.306 3.808 4.120 -0.010 0.000 0.246 152 V C 2.078 178.150 176.094 -0.037 0.000 1.047 152 V CA 1.914 64.214 62.300 -0.000 0.000 1.015 152 V CB -0.509 31.297 31.823 -0.028 0.000 0.642 152 V HN 0.406 nan 8.190 nan 0.000 0.446 153 D N 0.308 120.657 120.400 -0.085 0.000 2.160 153 D HA -0.253 4.381 4.640 -0.010 0.000 0.189 153 D C 2.121 178.396 176.300 -0.041 0.000 1.003 153 D CA 1.868 55.824 54.000 -0.073 0.000 0.846 153 D CB -0.679 40.066 40.800 -0.093 0.000 0.949 153 D HN 0.475 nan 8.370 nan 0.000 0.446 154 N N 0.406 119.056 118.700 -0.084 0.000 2.036 154 N HA -0.166 4.568 4.740 -0.010 0.000 0.195 154 N C 2.043 177.592 175.510 0.064 0.000 1.037 154 N CA 1.006 53.981 53.050 -0.125 0.000 0.855 154 N CB -0.258 38.098 38.487 -0.219 0.000 1.033 154 N HN 0.196 nan 8.380 nan 0.000 0.423 155 L N 0.171 121.429 121.223 0.058 0.000 2.217 155 L HA -0.036 4.298 4.340 -0.010 0.000 0.211 155 L C 2.176 179.131 176.870 0.141 0.000 1.107 155 L CA 0.470 55.378 54.840 0.114 0.000 0.783 155 L CB -0.126 41.992 42.059 0.099 0.000 0.919 155 L HN 0.221 nan 8.230 nan 0.000 0.442 156 M N -1.202 118.464 119.600 0.109 0.000 2.514 156 M HA 0.075 4.549 4.480 -0.010 0.000 0.258 156 M C 0.146 176.511 176.300 0.107 0.000 1.119 156 M CA 0.583 55.942 55.300 0.098 0.000 1.111 156 M CB -0.663 31.953 32.600 0.027 0.000 1.390 156 M HN 0.012 nan 8.290 nan 0.000 0.475 157 D N 0.828 121.311 120.400 0.140 0.000 2.462 157 D HA 0.293 4.927 4.640 -0.010 0.000 0.249 157 D C 0.289 176.762 176.300 0.289 0.000 1.117 157 D CA -0.073 54.033 54.000 0.177 0.000 0.900 157 D CB 0.451 41.343 40.800 0.153 0.000 1.039 157 D HN 0.122 nan 8.370 nan 0.000 0.516 158 L N 2.184 123.521 121.223 0.189 0.000 2.591 158 L HA 0.315 4.648 4.340 -0.010 0.000 0.228 158 L C 1.996 178.843 176.870 -0.038 0.000 1.133 158 L CA -0.001 54.879 54.840 0.067 0.000 0.880 158 L CB 0.472 42.587 42.059 0.093 0.000 1.033 158 L HN 0.446 nan 8.230 nan 0.000 0.450 159 G N -0.572 108.310 108.800 0.136 0.000 3.375 159 G HA2 -0.067 3.887 3.960 -0.010 0.000 0.247 159 G HA3 -0.067 3.887 3.960 -0.010 0.000 0.247 159 G C 1.092 176.131 174.900 0.232 0.000 1.343 159 G CA -0.102 45.155 45.100 0.262 0.000 1.368 159 G HN 0.561 nan 8.290 nan 0.000 0.549 160 H N -2.233 116.935 119.070 0.164 0.000 2.557 160 H HA 0.231 4.782 4.556 -0.010 0.000 0.281 160 H C 2.331 177.677 175.328 0.031 0.000 0.990 160 H CA 0.537 56.656 56.048 0.118 0.000 1.278 160 H CB -0.478 29.310 29.762 0.044 0.000 1.451 160 H HN 0.171 nan 8.280 nan 0.000 0.516 161 A N 1.917 124.453 122.820 -0.473 0.000 2.067 161 A HA -0.258 4.056 4.320 -0.010 0.000 0.224 161 A C 2.325 179.850 177.584 -0.098 0.000 1.172 161 A CA 1.898 53.928 52.037 -0.011 0.000 0.662 161 A CB -0.633 18.433 19.000 0.111 0.000 0.814 161 A HN 0.374 nan 8.150 nan 0.000 0.468 162 Q N -2.023 117.566 119.800 -0.351 0.000 2.170 162 Q HA -0.172 4.162 4.340 -0.010 0.000 0.203 162 Q C 1.288 176.821 176.000 -0.778 0.000 0.976 162 Q CA 1.873 57.222 55.803 -0.757 0.000 0.858 162 Q CB -0.161 27.651 28.738 -1.545 0.000 0.907 162 Q HN 0.927 nan 8.270 nan 0.000 0.433 163 Y N -2.553 117.647 120.300 -0.168 0.000 2.769 163 Y HA 0.041 4.586 4.550 -0.009 0.000 0.266 163 Y C 2.150 177.989 175.900 -0.101 0.000 1.091 163 Y CA -0.012 58.018 58.100 -0.117 0.000 1.272 163 Y CB -0.027 38.373 38.460 -0.099 0.000 1.469 163 Y HN -0.252 nan 8.280 nan 0.000 0.475 164 V N 0.306 120.232 119.914 0.021 0.000 2.490 164 V HA -0.249 3.865 4.120 -0.010 0.000 0.250 164 V C 1.166 177.122 176.094 -0.230 0.000 1.061 164 V CA 2.060 64.257 62.300 -0.173 0.000 1.064 164 V CB -0.479 31.145 31.823 -0.331 0.000 0.670 164 V HN 0.523 nan 8.190 nan 0.000 0.461 165 H N -1.784 117.322 119.070 0.060 0.000 2.784 165 H HA 0.333 4.883 4.556 -0.010 0.000 0.273 165 H C 1.810 177.152 175.328 0.024 0.000 1.112 165 H CA -0.124 55.957 56.048 0.055 0.000 1.162 165 H CB 0.157 30.010 29.762 0.151 0.000 1.586 165 H HN 0.302 nan 8.280 nan 0.000 0.548 166 R N 1.028 121.546 120.500 0.031 0.000 2.524 166 R HA -0.370 3.964 4.340 -0.010 0.000 0.171 166 R C 1.978 178.282 176.300 0.008 0.000 0.762 166 R CA 2.870 58.952 56.100 -0.030 0.000 0.332 166 R CB -0.684 29.608 30.300 -0.015 0.000 0.656 166 R HN 0.374 nan 8.270 nan 0.000 0.256 167 A N -1.053 121.801 122.820 0.056 0.000 1.970 167 A HA -0.043 4.271 4.320 -0.010 0.000 0.216 167 A C 1.657 179.275 177.584 0.057 0.000 1.170 167 A CA 1.477 53.541 52.037 0.046 0.000 0.645 167 A CB -0.081 18.951 19.000 0.053 0.000 0.816 167 A HN 0.435 nan 8.150 nan 0.000 0.447 168 N N -1.260 117.511 118.700 0.118 0.000 2.463 168 N HA 0.177 4.911 4.740 -0.010 0.000 0.183 168 N C 1.128 176.658 175.510 0.034 0.000 1.064 168 N CA 1.031 54.153 53.050 0.120 0.000 0.879 168 N CB 0.381 39.064 38.487 0.327 0.000 1.148 168 N HN 0.369 nan 8.380 nan 0.000 0.451 169 A N 0.329 123.192 122.820 0.072 0.000 2.538 169 A HA 0.180 4.494 4.320 -0.010 0.000 0.269 169 A C 0.577 178.121 177.584 -0.067 0.000 1.231 169 A CA -0.253 51.778 52.037 -0.010 0.000 0.948 169 A CB 0.230 19.288 19.000 0.097 0.000 1.110 169 A HN 0.136 nan 8.150 nan 0.000 0.529 170 Q N 0.732 120.484 119.800 -0.080 0.000 2.330 170 Q HA 0.362 4.696 4.340 -0.010 0.000 0.279 170 Q C -0.170 175.764 176.000 -0.110 0.000 1.024 170 Q CA 0.729 56.447 55.803 -0.140 0.000 0.900 170 Q CB 0.416 29.081 28.738 -0.122 0.000 1.221 170 Q HN 0.328 nan 8.270 nan 0.000 0.396 171 T N 1.659 116.146 114.554 -0.111 0.000 2.956 171 T HA 0.104 4.448 4.350 -0.010 0.000 0.312 171 T C -0.072 174.621 174.700 -0.012 0.000 1.151 171 T CA -0.807 61.263 62.100 -0.050 0.000 1.024 171 T CB 1.403 70.256 68.868 -0.025 0.000 1.140 171 T HN 0.698 nan 8.240 nan 0.000 0.473 172 D N 2.492 122.889 120.400 -0.006 0.000 2.312 172 D HA 0.051 4.685 4.640 -0.010 0.000 0.211 172 D C 1.969 178.296 176.300 0.045 0.000 0.964 172 D CA 0.986 54.997 54.000 0.018 0.000 0.877 172 D CB 0.113 40.913 40.800 0.001 0.000 0.924 172 D HN 0.713 nan 8.370 nan 0.000 0.515 173 A N 0.077 122.917 122.820 0.033 0.000 2.125 173 A HA -0.168 4.146 4.320 -0.010 0.000 0.219 173 A C 1.864 179.481 177.584 0.056 0.000 1.156 173 A CA 0.510 52.560 52.037 0.022 0.000 0.671 173 A CB -1.049 17.943 19.000 -0.013 0.000 0.794 173 A HN 0.414 nan 8.150 nan 0.000 0.459 174 F N 1.597 121.516 119.950 -0.052 0.000 2.604 174 F HA -0.076 4.444 4.527 -0.011 0.000 0.298 174 F C 1.536 177.326 175.800 -0.017 0.000 1.131 174 F CA 1.221 59.195 58.000 -0.043 0.000 1.457 174 F CB 0.099 39.059 39.000 -0.067 0.000 1.095 174 F HN 0.389 nan 8.300 nan 0.000 0.574 175 D N 0.188 120.575 120.400 -0.021 0.000 2.363 175 D HA -0.107 4.527 4.640 -0.010 0.000 0.220 175 D C 1.115 177.333 176.300 -0.137 0.000 0.994 175 D CA 0.403 54.335 54.000 -0.113 0.000 0.890 175 D CB -0.512 40.298 40.800 0.016 0.000 0.906 175 D HN 0.359 nan 8.370 nan 0.000 0.530 176 R N 0.456 120.886 120.500 -0.116 0.000 2.696 176 R HA 0.336 4.670 4.340 -0.010 0.000 0.355 176 R C 0.118 176.346 176.300 -0.120 0.000 1.138 176 R CA -0.307 55.733 56.100 -0.099 0.000 1.059 176 R CB 0.326 30.589 30.300 -0.063 0.000 1.380 176 R HN 0.125 nan 8.270 nan 0.000 0.578 177 L N 0.677 121.788 121.223 -0.188 0.000 2.472 177 L HA 0.273 4.607 4.340 -0.010 0.000 0.260 177 L C 0.108 176.911 176.870 -0.111 0.000 1.209 177 L CA -0.055 54.689 54.840 -0.161 0.000 0.817 177 L CB 0.358 42.269 42.059 -0.246 0.000 1.106 177 L HN 0.193 nan 8.230 nan 0.000 0.479 178 E N 1.133 121.291 120.200 -0.069 0.000 2.313 178 E HA 0.340 4.684 4.350 -0.010 0.000 0.280 178 E C -1.464 175.132 176.600 -0.008 0.000 0.898 178 E CA -0.793 55.583 56.400 -0.040 0.000 0.803 178 E CB 1.621 31.301 29.700 -0.032 0.000 1.286 178 E HN 0.526 nan 8.360 nan 0.000 0.401 179 R N 1.973 122.473 120.500 -0.001 0.000 2.422 179 R HA 0.497 4.831 4.340 -0.010 0.000 0.307 179 R C -0.853 175.466 176.300 0.030 0.000 1.004 179 R CA -0.871 55.243 56.100 0.024 0.000 0.882 179 R CB 1.605 31.918 30.300 0.022 0.000 1.164 179 R HN 0.428 nan 8.270 nan 0.000 0.489 180 E N 2.658 122.884 120.200 0.045 0.000 2.216 180 E HA 0.322 4.666 4.350 -0.010 0.000 0.279 180 E C -1.134 175.495 176.600 0.048 0.000 0.997 180 E CA -0.784 55.641 56.400 0.041 0.000 0.817 180 E CB 1.753 31.479 29.700 0.044 0.000 1.096 180 E HN 0.446 nan 8.360 nan 0.000 0.393 181 V N 6.047 125.985 119.914 0.040 0.000 2.444 181 V HA 0.439 4.553 4.120 -0.010 0.000 0.294 181 V C -0.354 175.766 176.094 0.043 0.000 1.022 181 V CA -0.661 61.666 62.300 0.045 0.000 0.850 181 V CB 1.136 32.981 31.823 0.037 0.000 0.992 181 V HN 0.617 nan 8.190 nan 0.000 0.426 182 I N 4.920 125.521 120.570 0.052 0.000 2.433 182 I HA 0.578 4.742 4.170 -0.010 0.000 0.292 182 I C -0.551 175.606 176.117 0.066 0.000 1.001 182 I CA -0.832 60.498 61.300 0.049 0.000 1.119 182 I CB 2.069 40.094 38.000 0.041 0.000 1.289 182 I HN 0.275 nan 8.210 nan 0.000 0.438 183 V N 5.003 124.954 119.914 0.062 0.000 2.409 183 V HA 0.742 4.856 4.120 -0.010 0.000 0.291 183 V C 0.566 176.704 176.094 0.073 0.000 1.020 183 V CA -0.374 61.975 62.300 0.081 0.000 0.848 183 V CB 1.051 32.916 31.823 0.070 0.000 0.990 183 V HN 0.935 nan 8.190 nan 0.000 0.430 184 G N 2.080 110.932 108.800 0.086 0.000 2.795 184 G HA2 0.364 4.318 3.960 -0.010 0.000 0.267 184 G HA3 0.364 4.318 3.960 -0.010 0.000 0.267 184 G C -0.841 174.110 174.900 0.084 0.000 1.362 184 G CA -0.427 44.713 45.100 0.067 0.000 1.048 184 G HN 0.587 nan 8.290 nan 0.000 0.547 185 D N -0.086 120.352 120.400 0.063 0.000 2.346 185 D HA 0.351 4.985 4.640 -0.010 0.000 0.260 185 D C 1.402 177.746 176.300 0.074 0.000 1.252 185 D CA 1.043 55.084 54.000 0.069 0.000 0.895 185 D CB 0.239 41.066 40.800 0.045 0.000 1.097 185 D HN 0.967 nan 8.370 nan 0.000 0.489 186 G N 3.762 112.640 108.800 0.129 0.000 2.187 186 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.261 186 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.261 186 G C 0.278 175.183 174.900 0.008 0.000 1.000 186 G CA 0.732 45.896 45.100 0.106 0.000 0.718 186 G HN 0.620 nan 8.290 nan 0.000 0.519 187 E N -0.802 119.481 120.200 0.137 0.000 2.308 187 E HA 0.686 5.030 4.350 -0.010 0.000 0.275 187 E C -0.858 175.903 176.600 0.268 0.000 0.890 187 E CA -0.989 55.494 56.400 0.138 0.000 0.754 187 E CB 1.463 31.182 29.700 0.033 0.000 1.207 187 E HN 0.223 nan 8.360 nan 0.000 0.426 188 I N 3.059 123.857 120.570 0.379 0.000 2.569 188 I HA 0.254 4.418 4.170 -0.010 0.000 0.290 188 I C -0.742 175.512 176.117 0.229 0.000 1.088 188 I CA -0.613 60.856 61.300 0.282 0.000 1.047 188 I CB 2.150 40.317 38.000 0.279 0.000 1.237 188 I HN 0.393 nan 8.210 nan 0.000 0.421 189 Q N 4.681 124.568 119.800 0.145 0.000 2.331 189 Q HA 0.661 4.995 4.340 -0.010 0.000 0.267 189 Q C -0.779 175.284 176.000 0.105 0.000 1.006 189 Q CA -0.838 55.038 55.803 0.122 0.000 0.818 189 Q CB 2.769 31.555 28.738 0.078 0.000 1.276 189 Q HN 0.740 nan 8.270 nan 0.000 0.450 190 A N 3.558 126.447 122.820 0.116 0.000 2.269 190 A HA 0.475 4.789 4.320 -0.010 0.000 0.302 190 A C -0.697 176.955 177.584 0.113 0.000 1.266 190 A CA -0.399 51.699 52.037 0.102 0.000 0.894 190 A CB 0.143 19.205 19.000 0.104 0.000 1.147 190 A HN 0.525 nan 8.150 nan 0.000 0.537 191 L N 2.245 123.528 121.223 0.100 0.000 2.375 191 L HA 0.703 5.037 4.340 -0.010 0.000 0.268 191 L C 0.253 177.199 176.870 0.127 0.000 1.058 191 L CA 0.127 55.039 54.840 0.121 0.000 0.803 191 L CB 1.292 43.411 42.059 0.100 0.000 1.212 191 L HN 0.822 nan 8.230 nan 0.000 0.451 192 M N 2.706 122.408 119.600 0.170 0.000 2.373 192 M HA 0.286 4.760 4.480 -0.010 0.000 0.290 192 M C -1.718 174.690 176.300 0.179 0.000 1.143 192 M CA -0.612 54.771 55.300 0.138 0.000 0.949 192 M CB 1.796 34.461 32.600 0.108 0.000 1.756 192 M HN 0.565 nan 8.290 nan 0.000 0.494 193 K N 5.201 125.650 120.400 0.083 0.000 2.394 193 K HA 0.532 4.846 4.320 -0.010 0.000 0.260 193 K C -1.755 174.750 176.600 -0.159 0.000 0.967 193 K CA -0.463 55.787 56.287 -0.061 0.000 0.855 193 K CB 1.000 33.460 32.500 -0.067 0.000 1.101 193 K HN 0.710 nan 8.250 nan 0.000 0.433 194 I N 7.494 127.925 120.570 -0.232 0.000 2.316 194 I HA 0.226 4.390 4.170 -0.010 0.000 0.286 194 I C -2.088 173.895 176.117 -0.223 0.000 1.107 194 I CA -1.993 59.206 61.300 -0.169 0.000 1.219 194 I CB 0.984 38.926 38.000 -0.096 0.000 1.455 194 I HN 0.417 nan 8.210 nan 0.000 0.498 195 P HA 0.314 nan 4.420 nan 0.000 0.281 195 P C 0.867 178.084 177.300 -0.138 0.000 1.249 195 P CA -0.093 62.882 63.100 -0.209 0.000 0.810 195 P CB 1.559 33.159 31.700 -0.166 0.000 1.008 196 G N 0.560 109.285 108.800 -0.126 0.000 2.234 196 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.260 196 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.260 196 G C 0.538 175.398 174.900 -0.066 0.000 0.987 196 G CA 0.088 45.140 45.100 -0.080 0.000 0.625 196 G HN 0.919 nan 8.290 nan 0.000 0.532 197 G N 0.240 108.995 108.800 -0.075 0.000 2.476 197 G HA2 0.647 4.601 3.960 -0.010 0.000 0.286 197 G HA3 0.647 4.601 3.960 -0.010 0.000 0.286 197 G C 0.508 175.376 174.900 -0.054 0.000 1.177 197 G CA 0.699 45.766 45.100 -0.056 0.000 0.870 197 G HN 1.120 nan 8.290 nan 0.000 0.528 198 T N 0.654 115.182 114.554 -0.043 0.000 2.903 198 T HA 0.382 4.726 4.350 -0.010 0.000 0.314 198 T C -2.102 172.566 174.700 -0.053 0.000 1.078 198 T CA -0.928 61.146 62.100 -0.043 0.000 1.114 198 T CB 1.214 70.060 68.868 -0.036 0.000 0.987 198 T HN 0.423 nan 8.240 nan 0.000 0.548 199 P HA 0.230 nan 4.420 nan 0.000 0.278 199 P C 0.141 177.388 177.300 -0.089 0.000 1.238 199 P CA -0.580 62.473 63.100 -0.078 0.000 0.794 199 P CB 0.716 32.366 31.700 -0.083 0.000 0.955 200 S N 1.284 116.919 115.700 -0.108 0.000 2.580 200 S HA 0.021 4.485 4.470 -0.010 0.000 0.266 200 S C 1.554 176.071 174.600 -0.138 0.000 1.354 200 S CA -0.520 57.611 58.200 -0.116 0.000 1.008 200 S CB -0.102 63.020 63.200 -0.131 0.000 0.898 200 S HN 0.230 nan 8.310 nan 0.000 0.555 201 V N 1.870 121.719 119.914 -0.109 0.000 2.277 201 V HA -0.232 3.882 4.120 -0.010 0.000 0.255 201 V C 2.336 178.322 176.094 -0.181 0.000 1.074 201 V CA 2.443 64.679 62.300 -0.106 0.000 1.058 201 V CB -0.943 30.846 31.823 -0.056 0.000 0.656 201 V HN 0.849 nan 8.190 nan 0.000 0.449 202 L N -1.316 119.755 121.223 -0.253 0.000 2.072 202 L HA -0.150 4.184 4.340 -0.010 0.000 0.205 202 L C 2.421 178.863 176.870 -0.713 0.000 1.079 202 L CA 1.585 56.168 54.840 -0.427 0.000 0.752 202 L CB -0.163 41.583 42.059 -0.521 0.000 0.906 202 L HN 0.316 nan 8.230 nan 0.000 0.436 203 M N -0.923 118.332 119.600 -0.576 0.000 2.349 203 M HA -0.051 4.423 4.480 -0.010 0.000 0.266 203 M C 2.389 178.452 176.300 -0.396 0.000 1.076 203 M CA 1.344 56.279 55.300 -0.608 0.000 1.126 203 M CB -1.350 31.094 32.600 -0.260 0.000 1.392 203 M HN 0.266 nan 8.290 nan 0.000 0.440 204 A N 0.393 123.053 122.820 -0.266 0.000 1.898 204 A HA -0.147 4.167 4.320 -0.010 0.000 0.216 204 A C 2.329 179.831 177.584 -0.136 0.000 1.181 204 A CA 1.520 53.467 52.037 -0.151 0.000 0.620 204 A CB -0.500 18.436 19.000 -0.106 0.000 0.819 204 A HN 0.409 nan 8.150 nan 0.000 0.442 205 K N -1.353 118.929 120.400 -0.197 0.000 2.147 205 K HA -0.073 4.241 4.320 -0.010 0.000 0.205 205 K C 0.394 176.992 176.600 -0.002 0.000 1.049 205 K CA 1.264 57.486 56.287 -0.108 0.000 0.936 205 K CB -0.193 32.236 32.500 -0.119 0.000 0.722 205 K HN 0.664 nan 8.250 nan 0.000 0.446 214 V N 0.601 120.489 119.914 -0.043 0.000 2.876 214 V HA 0.486 4.600 4.120 -0.010 0.000 0.312 214 V C -0.868 175.168 176.094 -0.097 0.000 1.085 214 V CA -0.363 61.910 62.300 -0.045 0.000 0.945 214 V CB 2.641 34.445 31.823 -0.032 0.000 1.017 214 V HN 0.304 nan 8.190 nan 0.000 0.428 215 D N 3.025 123.349 120.400 -0.127 0.000 2.225 215 D HA 0.757 5.391 4.640 -0.010 0.000 0.249 215 D C -0.225 175.832 176.300 -0.405 0.000 1.052 215 D CA 0.191 53.995 54.000 -0.325 0.000 0.909 215 D CB 2.080 42.615 40.800 -0.442 0.000 1.186 215 D HN 0.811 nan 8.370 nan 0.000 0.431 216 A N 1.513 123.959 122.820 -0.623 0.000 2.566 216 A HA 0.779 5.093 4.320 -0.010 0.000 0.292 216 A C -2.033 175.193 177.584 -0.596 0.000 1.112 216 A CA -0.886 50.861 52.037 -0.482 0.000 0.707 216 A CB 1.380 20.314 19.000 -0.110 0.000 1.302 216 A HN 0.502 nan 8.150 nan 0.000 0.409 217 W N 0.748 122.082 121.300 0.056 0.000 3.036 217 W HA 0.519 5.173 4.660 -0.010 0.000 0.337 217 W C -1.184 175.394 176.519 0.098 0.000 1.055 217 W CA -1.473 55.935 57.345 0.106 0.000 1.248 217 W CB 0.619 30.199 29.460 0.200 0.000 1.335 217 W HN 0.483 nan 8.180 nan 0.000 0.446 218 N N 3.496 122.374 118.700 0.298 0.000 2.501 218 N HA 0.246 4.980 4.740 -0.010 0.000 0.245 218 N C -0.907 174.761 175.510 0.264 0.000 0.974 218 N CA -0.306 52.890 53.050 0.244 0.000 0.941 218 N CB 1.403 39.988 38.487 0.162 0.000 1.122 218 N HN 0.338 nan 8.380 nan 0.000 0.507 219 D N 1.343 121.935 120.400 0.321 0.000 2.217 219 D HA 0.504 5.138 4.640 -0.010 0.000 0.248 219 D C 0.035 176.478 176.300 0.238 0.000 1.008 219 D CA -0.236 53.918 54.000 0.257 0.000 0.914 219 D CB 2.163 43.104 40.800 0.234 0.000 1.182 219 D HN 0.351 nan 8.370 nan 0.000 0.451 220 I N -0.019 120.669 120.570 0.196 0.000 2.656 220 I HA 0.287 4.451 4.170 -0.010 0.000 0.292 220 I C -1.197 175.034 176.117 0.191 0.000 1.144 220 I CA -0.788 60.637 61.300 0.209 0.000 1.038 220 I CB 1.918 40.047 38.000 0.214 0.000 1.244 220 I HN 0.078 nan 8.210 nan 0.000 0.420 221 R N 6.199 126.811 120.500 0.187 0.000 2.338 221 R HA 0.296 4.630 4.340 -0.010 0.000 0.317 221 R C -1.973 174.483 176.300 0.261 0.000 0.968 221 R CA -0.554 55.647 56.100 0.168 0.000 0.849 221 R CB 1.202 31.534 30.300 0.052 0.000 1.128 221 R HN 0.687 nan 8.270 nan 0.000 0.448 222 W N 4.994 126.361 121.300 0.110 0.000 2.433 222 W HA 0.372 5.027 4.660 -0.008 0.000 0.315 222 W C -1.264 175.327 176.519 0.120 0.000 1.087 222 W CA -0.464 56.965 57.345 0.141 0.000 1.205 222 W CB 1.038 30.573 29.460 0.125 0.000 1.288 222 W HN 0.580 nan 8.180 nan 0.000 0.504 223 N N 4.448 122.715 118.700 -0.721 0.000 2.314 223 N HA 0.257 4.991 4.740 -0.010 0.000 0.304 223 N C -0.895 173.685 175.510 -1.550 0.000 1.073 223 N CA -1.005 51.452 53.050 -0.988 0.000 0.822 223 N CB 1.558 39.815 38.487 -0.384 0.000 1.280 223 N HN 0.396 nan 8.380 nan 0.000 0.489 224 K N -0.066 119.474 120.400 -1.434 0.000 2.518 224 K HA 0.031 4.345 4.320 -0.010 0.000 0.276 224 K C 0.181 176.624 176.600 -0.262 0.000 0.974 224 K CA -0.334 55.580 56.287 -0.623 0.000 0.986 224 K CB 0.363 32.776 32.500 -0.145 0.000 0.901 224 K HN 0.183 nan 8.250 nan 0.000 0.497 225 V N 1.156 121.033 119.914 -0.063 0.000 2.407 225 V HA -0.147 3.967 4.120 -0.010 0.000 0.245 225 V C 1.065 177.489 176.094 0.551 0.000 1.041 225 V CA 1.907 64.354 62.300 0.246 0.000 1.040 225 V CB -0.334 31.633 31.823 0.240 0.000 0.671 225 V HN 1.030 nan 8.190 nan 0.000 0.455 226 S N -1.162 114.782 115.700 0.407 0.000 2.646 226 S HA 0.651 5.115 4.470 -0.010 0.000 0.217 226 S C -0.346 174.521 174.600 0.445 0.000 0.836 226 S CA 0.082 58.645 58.200 0.604 0.000 1.094 226 S CB 0.461 64.090 63.200 0.714 0.000 1.557 226 S HN 0.504 nan 8.310 nan 0.000 0.449 227 A N 1.898 124.891 122.820 0.289 0.000 2.304 227 A HA 0.894 5.208 4.320 -0.010 0.000 0.314 227 A C -0.528 177.312 177.584 0.427 0.000 1.187 227 A CA -0.467 51.799 52.037 0.381 0.000 0.810 227 A CB 0.910 20.171 19.000 0.435 0.000 1.183 227 A HN 0.606 nan 8.150 nan 0.000 0.487 228 M N 2.025 121.971 119.600 0.577 0.000 2.464 228 M HA 0.554 5.028 4.480 -0.010 0.000 0.308 228 M C -1.327 175.328 176.300 0.591 0.000 1.127 228 M CA -0.655 54.959 55.300 0.523 0.000 0.913 228 M CB 2.454 35.359 32.600 0.508 0.000 1.689 228 M HN 0.579 nan 8.290 nan 0.000 0.445 229 L N 4.136 125.569 121.223 0.350 0.000 2.376 229 L HA 0.600 4.934 4.340 -0.010 0.000 0.275 229 L C -0.951 176.076 176.870 0.261 0.000 0.987 229 L CA -0.263 54.735 54.840 0.263 0.000 0.828 229 L CB 1.215 43.185 42.059 -0.149 0.000 1.249 229 L HN 0.822 nan 8.230 nan 0.000 0.409 230 N N 3.616 122.526 118.700 0.349 0.000 2.518 230 N HA 0.519 5.253 4.740 -0.010 0.000 0.284 230 N C -1.478 174.225 175.510 0.322 0.000 1.230 230 N CA -0.463 52.778 53.050 0.318 0.000 0.941 230 N CB 1.294 39.978 38.487 0.328 0.000 1.219 230 N HN 0.419 nan 8.380 nan 0.000 0.560 231 F N 0.552 120.579 119.950 0.128 0.000 2.612 231 F HA 0.543 5.064 4.527 -0.010 0.000 0.332 231 F C -1.708 174.168 175.800 0.126 0.000 1.167 231 F CA -1.032 57.013 58.000 0.076 0.000 0.970 231 F CB 0.827 39.812 39.000 -0.025 0.000 1.234 231 F HN 0.331 nan 8.300 nan 0.000 0.453 232 I N 5.980 126.353 120.570 -0.329 0.000 2.411 232 I HA 0.687 4.851 4.170 -0.010 0.000 0.284 232 I C -0.277 175.645 176.117 -0.326 0.000 1.012 232 I CA -0.470 60.737 61.300 -0.155 0.000 1.119 232 I CB 0.815 38.841 38.000 0.043 0.000 1.261 232 I HN 0.722 nan 8.210 nan 0.000 0.448 233 A N 5.621 128.324 122.820 -0.196 0.000 2.527 233 A HA 0.939 5.253 4.320 -0.010 0.000 0.293 233 A C -1.399 176.403 177.584 0.363 0.000 1.117 233 A CA -0.716 51.240 52.037 -0.134 0.000 0.723 233 A CB 2.690 21.342 19.000 -0.580 0.000 1.313 233 A HN 0.456 nan 8.150 nan 0.000 0.411 234 V N -0.932 119.160 119.914 0.295 0.000 3.036 234 V HA 0.766 4.880 4.120 -0.010 0.000 0.288 234 V C -1.304 174.920 176.094 0.215 0.000 1.407 234 V CA 0.542 63.035 62.300 0.322 0.000 0.983 234 V CB 1.813 33.755 31.823 0.199 0.000 1.128 234 V HN 2.616 nan 8.190 nan 0.000 0.439 235 A N 6.139 129.086 122.820 0.212 0.000 2.583 235 A HA 0.830 5.144 4.320 -0.010 0.000 0.298 235 A C -3.320 174.334 177.584 0.116 0.000 1.055 235 A CA -1.073 51.068 52.037 0.172 0.000 0.714 235 A CB 2.021 21.188 19.000 0.278 0.000 1.277 235 A HN 0.595 nan 8.150 nan 0.000 0.406 236 P HA 0.052 nan 4.420 nan 0.000 0.257 236 P C -0.005 177.322 177.300 0.045 0.000 1.189 236 P CA 0.551 63.676 63.100 0.043 0.000 0.780 236 P CB 0.162 31.883 31.700 0.034 0.000 0.772 237 E N 2.961 123.168 120.200 0.013 0.000 3.666 237 E HA -0.206 4.138 4.350 -0.010 0.000 0.292 237 E C 1.214 177.826 176.600 0.021 0.000 0.764 237 E CA 1.608 58.005 56.400 -0.005 0.000 1.027 237 E CB -0.581 29.106 29.700 -0.022 0.000 0.873 237 E HN 0.853 nan 8.360 nan 0.000 0.551 238 G N 2.984 111.805 108.800 0.036 0.000 2.253 238 G HA2 -0.207 3.747 3.960 -0.010 0.000 0.209 238 G HA3 -0.207 3.747 3.960 -0.010 0.000 0.209 238 G C 0.286 175.240 174.900 0.090 0.000 0.997 238 G CA 0.052 45.183 45.100 0.051 0.000 0.640 238 G HN 0.571 nan 8.290 nan 0.000 0.496 239 T N 3.534 118.167 114.554 0.131 0.000 2.856 239 T HA 0.524 4.868 4.350 -0.010 0.000 0.292 239 T C -2.115 172.727 174.700 0.237 0.000 0.980 239 T CA -0.582 61.614 62.100 0.159 0.000 1.091 239 T CB 1.518 70.484 68.868 0.162 0.000 0.936 239 T HN 0.096 nan 8.240 nan 0.000 0.503 240 P HA 0.019 nan 4.420 nan 0.000 0.260 240 P C 0.832 178.166 177.300 0.056 0.000 1.172 240 P CA 0.060 63.232 63.100 0.120 0.000 0.760 240 P CB 0.481 32.215 31.700 0.057 0.000 0.773 241 K N 3.591 123.942 120.400 -0.081 0.000 2.218 241 K HA -0.211 4.103 4.320 -0.010 0.000 0.205 241 K C 0.949 177.321 176.600 -0.380 0.000 1.046 241 K CA 1.371 57.242 56.287 -0.694 0.000 0.933 241 K CB 0.203 32.173 32.500 -0.883 0.000 0.728 241 K HN 0.448 nan 8.250 nan 0.000 0.454 242 E N -0.161 119.932 120.200 -0.178 0.000 2.447 242 E HA -0.073 4.271 4.350 -0.010 0.000 0.195 242 E C 0.946 177.544 176.600 -0.003 0.000 1.028 242 E CA 0.405 56.738 56.400 -0.112 0.000 0.876 242 E CB 0.374 30.015 29.700 -0.098 0.000 0.885 242 E HN 0.507 nan 8.360 nan 0.000 0.500 243 Q N 1.268 121.073 119.800 0.010 0.000 2.220 243 Q HA 0.103 4.437 4.340 -0.010 0.000 0.205 243 Q C 0.625 176.661 176.000 0.061 0.000 0.865 243 Q CA -0.139 55.689 55.803 0.042 0.000 0.960 243 Q CB 0.689 29.446 28.738 0.032 0.000 1.097 243 Q HN 0.046 nan 8.270 nan 0.000 0.493 244 S N 1.024 116.775 115.700 0.084 0.000 2.593 244 S HA 0.265 4.729 4.470 -0.010 0.000 0.269 244 S C 0.480 175.122 174.600 0.069 0.000 1.334 244 S CA -0.885 57.367 58.200 0.087 0.000 1.015 244 S CB 0.516 63.748 63.200 0.053 0.000 0.912 244 S HN 0.382 nan 8.310 nan 0.000 0.541 245 I N 1.435 121.956 120.570 -0.083 0.000 2.529 245 I HA 0.544 4.708 4.170 -0.010 0.000 0.284 245 I C 0.087 176.024 176.117 -0.300 0.000 1.082 245 I CA -0.507 60.624 61.300 -0.281 0.000 1.406 245 I CB 0.397 38.058 38.000 -0.565 0.000 1.405 245 I HN 0.924 nan 8.210 nan 0.000 0.548 246 H N 2.700 121.695 119.070 -0.126 0.000 3.014 246 H HA 0.466 5.016 4.556 -0.010 0.000 0.337 246 H C -1.838 173.540 175.328 0.084 0.000 1.320 246 H CA -1.003 54.924 56.048 -0.202 0.000 1.128 246 H CB 1.406 30.900 29.762 -0.447 0.000 1.862 246 H HN 0.661 nan 8.280 nan 0.000 0.536 247 S N 0.907 116.678 115.700 0.118 0.000 2.472 247 S HA 0.462 4.926 4.470 -0.010 0.000 0.303 247 S C -0.616 174.091 174.600 0.177 0.000 1.099 247 S CA -0.869 57.425 58.200 0.155 0.000 1.077 247 S CB 0.830 64.089 63.200 0.098 0.000 1.031 247 S HN 0.582 nan 8.310 nan 0.000 0.487 248 R N 2.700 123.326 120.500 0.210 0.000 2.229 248 R HA 0.450 4.784 4.340 -0.010 0.000 0.332 248 R C 0.267 176.667 176.300 0.167 0.000 0.989 248 R CA -0.420 55.784 56.100 0.174 0.000 0.842 248 R CB 1.358 31.690 30.300 0.054 0.000 1.119 248 R HN 0.687 nan 8.270 nan 0.000 0.456 249 G N 1.824 110.776 108.800 0.253 0.000 2.335 249 G HA2 0.164 4.118 3.960 -0.010 0.000 0.314 249 G HA3 0.164 4.118 3.960 -0.010 0.000 0.314 249 G C -0.247 174.812 174.900 0.266 0.000 1.129 249 G CA -0.271 44.994 45.100 0.276 0.000 0.912 249 G HN 0.362 nan 8.290 nan 0.000 0.443 250 T N 3.328 117.937 114.554 0.092 0.000 2.761 250 T HA 0.254 4.598 4.350 -0.010 0.000 0.296 250 T C -0.366 174.271 174.700 -0.104 0.000 0.934 250 T CA 0.233 62.427 62.100 0.158 0.000 1.091 250 T CB 0.081 68.975 68.868 0.042 0.000 0.896 250 T HN 0.486 nan 8.240 nan 0.000 0.515 251 H N 4.041 123.376 119.070 0.441 0.000 2.917 251 H HA 0.381 4.931 4.556 -0.010 0.000 0.279 251 H C -0.598 175.032 175.328 0.503 0.000 1.211 251 H CA -0.334 56.036 56.048 0.538 0.000 1.534 251 H CB 0.618 30.704 29.762 0.539 0.000 1.581 251 H HN 0.469 nan 8.280 nan 0.000 0.510 252 I N 4.023 124.915 120.570 0.536 0.000 2.436 252 I HA 0.268 4.432 4.170 -0.010 0.000 0.289 252 I C -0.436 176.014 176.117 0.555 0.000 1.010 252 I CA -0.553 60.998 61.300 0.418 0.000 1.098 252 I CB 2.325 40.386 38.000 0.102 0.000 1.266 252 I HN 0.183 nan 8.210 nan 0.000 0.434 253 L N 5.441 126.958 121.223 0.489 0.000 2.334 253 L HA 0.652 4.986 4.340 -0.010 0.000 0.276 253 L C -0.430 176.723 176.870 0.471 0.000 1.014 253 L CA -0.378 54.740 54.840 0.463 0.000 0.815 253 L CB 2.167 44.472 42.059 0.409 0.000 1.268 253 L HN 0.499 nan 8.230 nan 0.000 0.428 254 T N 2.487 117.289 114.554 0.415 0.000 2.879 254 T HA 0.393 4.737 4.350 -0.010 0.000 0.290 254 T C -2.672 172.039 174.700 0.017 0.000 0.993 254 T CA -1.374 60.902 62.100 0.294 0.000 0.975 254 T CB 1.997 71.117 68.868 0.420 0.000 0.981 254 T HN 0.206 nan 8.240 nan 0.000 0.439 255 P HA 0.160 nan 4.420 nan 0.000 0.268 255 P C 0.544 177.632 177.300 -0.354 0.000 1.205 255 P CA 0.049 62.912 63.100 -0.396 0.000 0.771 255 P CB 1.177 32.479 31.700 -0.664 0.000 0.858 256 E N 1.700 121.735 120.200 -0.276 0.000 2.121 256 E HA 0.015 4.359 4.350 -0.010 0.000 0.194 256 E C 0.339 176.867 176.600 -0.120 0.000 0.940 256 E CA 0.680 56.936 56.400 -0.241 0.000 0.884 256 E CB 0.317 29.796 29.700 -0.369 0.000 0.874 256 E HN 0.564 nan 8.360 nan 0.000 0.471 257 T N -1.879 112.680 114.554 0.009 0.000 2.883 257 T HA 0.224 4.568 4.350 -0.010 0.000 0.284 257 T C 0.810 175.686 174.700 0.294 0.000 1.041 257 T CA -0.283 61.916 62.100 0.165 0.000 1.007 257 T CB 1.414 70.344 68.868 0.103 0.000 1.220 257 T HN 0.058 nan 8.240 nan 0.000 0.552 258 E N 0.431 120.789 120.200 0.262 0.000 2.209 258 E HA -0.034 4.310 4.350 -0.010 0.000 0.196 258 E C 1.446 178.113 176.600 0.112 0.000 0.993 258 E CA 1.681 58.154 56.400 0.122 0.000 0.819 258 E CB -0.636 29.042 29.700 -0.036 0.000 0.745 258 E HN 0.774 nan 8.360 nan 0.000 0.477 259 A N -0.278 122.592 122.820 0.083 0.000 2.589 259 A HA 0.415 4.729 4.320 -0.010 0.000 0.283 259 A C -0.018 177.579 177.584 0.022 0.000 1.187 259 A CA 0.180 52.246 52.037 0.047 0.000 0.957 259 A CB 0.183 19.200 19.000 0.028 0.000 1.175 259 A HN 0.200 nan 8.150 nan 0.000 0.532 260 S N -1.006 114.702 115.700 0.013 0.000 2.579 260 S HA 0.741 5.205 4.470 -0.010 0.000 0.272 260 S C -0.528 173.976 174.600 -0.161 0.000 1.141 260 S CA -0.228 57.914 58.200 -0.096 0.000 0.843 260 S CB 1.309 64.485 63.200 -0.040 0.000 1.122 260 S HN 1.280 nan 8.310 nan 0.000 0.468 261 C N 0.214 119.315 119.300 -0.333 0.000 3.291 261 C HA 0.798 5.252 4.460 -0.010 0.000 0.316 261 C C -1.085 173.645 174.990 -0.433 0.000 1.391 261 C CA -0.798 58.035 59.018 -0.309 0.000 1.394 261 C CB 0.677 28.389 27.740 -0.047 0.000 1.744 261 C HN 1.013 nan 8.230 nan 0.000 0.461 262 H N 0.358 119.419 119.070 -0.015 0.000 2.458 262 H HA 0.524 5.074 4.556 -0.010 0.000 0.330 262 H C -1.509 173.739 175.328 -0.133 0.000 1.111 262 H CA 0.061 56.077 56.048 -0.054 0.000 1.245 262 H CB 1.498 31.341 29.762 0.136 0.000 1.456 262 H HN 0.772 nan 8.280 nan 0.000 0.488 263 Y N 3.583 123.610 120.300 -0.455 0.000 2.326 263 Y HA 0.292 4.837 4.550 -0.009 0.000 0.329 263 Y C -1.780 173.825 175.900 -0.492 0.000 0.973 263 Y CA -1.995 55.946 58.100 -0.265 0.000 1.162 263 Y CB 0.293 38.698 38.460 -0.091 0.000 1.147 263 Y HN 0.373 nan 8.280 nan 0.000 0.456 264 F N 8.469 128.482 119.950 0.104 0.000 2.361 264 F HA 0.479 5.000 4.527 -0.010 0.000 0.364 264 F C -0.682 174.921 175.800 -0.329 0.000 1.117 264 F CA -0.949 56.917 58.000 -0.223 0.000 1.071 264 F CB 0.469 39.365 39.000 -0.174 0.000 1.188 264 F HN 0.305 nan 8.300 nan 0.000 0.464 265 F N 0.345 120.068 119.950 -0.378 0.000 2.538 265 F HA 1.038 5.559 4.527 -0.010 0.000 0.325 265 F C -0.109 175.552 175.800 -0.231 0.000 1.066 265 F CA -1.511 56.229 58.000 -0.433 0.000 0.946 265 F CB 1.652 40.281 39.000 -0.619 0.000 1.199 265 F HN 0.591 nan 8.300 nan 0.000 0.473 266 G N -0.122 108.658 108.800 -0.032 0.000 2.677 266 G HA2 0.490 4.444 3.960 -0.010 0.000 0.291 266 G HA3 0.490 4.444 3.960 -0.010 0.000 0.291 266 G C -2.142 172.803 174.900 0.074 0.000 1.435 266 G CA -0.989 44.123 45.100 0.019 0.000 0.826 266 G HN 0.830 nan 8.290 nan 0.000 0.491 267 S N -0.535 115.228 115.700 0.104 0.000 2.478 267 S HA 0.694 5.158 4.470 -0.010 0.000 0.312 267 S C -0.324 174.312 174.600 0.060 0.000 1.094 267 S CA -0.470 57.795 58.200 0.108 0.000 1.081 267 S CB 1.145 64.423 63.200 0.129 0.000 1.007 267 S HN 0.668 nan 8.310 nan 0.000 0.475 268 S N 4.775 120.511 115.700 0.059 0.000 2.520 268 S HA 0.437 4.901 4.470 -0.010 0.000 0.324 268 S C -0.144 174.556 174.600 0.166 0.000 1.069 268 S CA -0.903 57.332 58.200 0.058 0.000 1.121 268 S CB 0.482 63.637 63.200 -0.075 0.000 0.971 268 S HN 0.812 nan 8.310 nan 0.000 0.463 269 R N 1.989 122.543 120.500 0.091 0.000 2.604 269 R HA 0.505 4.839 4.340 -0.010 0.000 0.287 269 R C 0.141 176.357 176.300 -0.140 0.000 0.970 269 R CA -0.845 55.189 56.100 -0.109 0.000 0.946 269 R CB 0.490 30.357 30.300 -0.721 0.000 1.127 269 R HN 0.436 nan 8.270 nan 0.000 0.473 270 N N 2.083 120.631 118.700 -0.252 0.000 2.268 270 N HA 0.045 4.779 4.740 -0.010 0.000 0.204 270 N C -0.853 174.529 175.510 -0.215 0.000 1.124 270 N CA -0.348 52.431 53.050 -0.452 0.000 0.838 270 N CB -0.039 38.049 38.487 -0.665 0.000 0.994 270 N HN 0.575 nan 8.380 nan 0.000 0.489 271 F N -3.643 116.147 119.950 -0.266 0.000 2.578 271 F HA 0.716 5.237 4.527 -0.010 0.000 0.311 271 F C 0.801 176.524 175.800 -0.129 0.000 1.094 271 F CA -0.943 56.938 58.000 -0.199 0.000 0.923 271 F CB 1.431 40.297 39.000 -0.223 0.000 1.230 271 F HN -0.063 nan 8.300 nan 0.000 0.450 272 G N 2.409 111.212 108.800 0.005 0.000 2.221 272 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.265 272 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.265 272 G C 0.362 175.202 174.900 -0.100 0.000 1.041 272 G CA 0.575 45.668 45.100 -0.012 0.000 0.807 272 G HN 1.472 nan 8.290 nan 0.000 0.502 273 I N -4.290 116.211 120.570 -0.115 0.000 3.419 273 I HA 0.299 4.463 4.170 -0.010 0.000 0.286 273 I C 1.104 177.174 176.117 -0.077 0.000 1.268 273 I CA 0.752 61.971 61.300 -0.135 0.000 1.414 273 I CB 0.145 38.059 38.000 -0.143 0.000 1.074 273 I HN -0.083 nan 8.210 nan 0.000 0.457 274 D N 1.064 121.433 120.400 -0.051 0.000 2.328 274 D HA 0.067 4.701 4.640 -0.010 0.000 0.221 274 D C -0.117 176.171 176.300 -0.020 0.000 1.072 274 D CA 0.518 54.500 54.000 -0.030 0.000 0.850 274 D CB -0.019 40.769 40.800 -0.021 0.000 0.922 274 D HN 0.341 nan 8.370 nan 0.000 0.516 275 D N 0.274 120.659 120.400 -0.025 0.000 2.392 275 D HA 0.155 4.789 4.640 -0.010 0.000 0.228 275 D C -1.797 174.503 176.300 0.001 0.000 1.074 275 D CA -2.174 51.824 54.000 -0.004 0.000 0.838 275 D CB 2.177 42.982 40.800 0.008 0.000 1.067 275 D HN -0.105 nan 8.370 nan 0.000 0.511 276 P HA -0.009 nan 4.420 nan 0.000 0.224 276 P C 0.949 178.266 177.300 0.028 0.000 1.157 276 P CA 0.477 63.586 63.100 0.015 0.000 0.799 276 P CB 0.565 32.274 31.700 0.014 0.000 0.809 277 E N -0.262 119.959 120.200 0.035 0.000 2.085 277 E HA -0.185 4.159 4.350 -0.010 0.000 0.194 277 E C 1.891 178.530 176.600 0.065 0.000 0.994 277 E CA 1.174 57.603 56.400 0.048 0.000 0.801 277 E CB -0.909 28.821 29.700 0.050 0.000 0.743 277 E HN 0.209 nan 8.360 nan 0.000 0.453 278 M N 1.791 121.430 119.600 0.065 0.000 2.117 278 M HA -0.128 4.346 4.480 -0.010 0.000 0.262 278 M C 1.271 177.610 176.300 0.065 0.000 1.065 278 M CA 1.434 56.785 55.300 0.084 0.000 1.114 278 M CB -0.327 32.300 32.600 0.045 0.000 1.361 278 M HN -0.134 nan 8.290 nan 0.000 0.408 279 D N -0.313 120.107 120.400 0.033 0.000 2.116 279 D HA -0.155 4.479 4.640 -0.010 0.000 0.193 279 D C 1.962 178.304 176.300 0.071 0.000 0.998 279 D CA 1.770 55.794 54.000 0.040 0.000 0.836 279 D CB -0.940 39.875 40.800 0.025 0.000 0.951 279 D HN 0.535 nan 8.370 nan 0.000 0.449 280 G N 0.702 109.542 108.800 0.067 0.000 2.514 280 G HA2 -0.275 3.678 3.960 -0.010 0.000 0.217 280 G HA3 -0.275 3.678 3.960 -0.010 0.000 0.217 280 G C 1.917 176.877 174.900 0.099 0.000 1.198 280 G CA 1.130 46.275 45.100 0.075 0.000 0.780 280 G HN 0.272 nan 8.290 nan 0.000 0.565 281 V N 0.593 120.573 119.914 0.111 0.000 2.287 281 V HA -0.161 3.953 4.120 -0.010 0.000 0.248 281 V C 2.986 179.191 176.094 0.185 0.000 1.053 281 V CA 1.896 64.276 62.300 0.134 0.000 1.027 281 V CB -0.342 31.564 31.823 0.139 0.000 0.646 281 V HN 0.349 nan 8.190 nan 0.000 0.447 282 L N -0.908 120.431 121.223 0.193 0.000 2.109 282 L HA -0.103 4.231 4.340 -0.010 0.000 0.207 282 L C 2.658 179.680 176.870 0.254 0.000 1.086 282 L CA 1.546 56.530 54.840 0.241 0.000 0.760 282 L CB -0.462 41.711 42.059 0.190 0.000 0.910 282 L HN 0.196 nan 8.230 nan 0.000 0.437 283 R N -1.327 119.282 120.500 0.181 0.000 2.148 283 R HA -0.056 4.278 4.340 -0.010 0.000 0.223 283 R C 2.432 178.810 176.300 0.130 0.000 1.088 283 R CA 1.122 57.317 56.100 0.159 0.000 0.985 283 R CB -0.277 30.095 30.300 0.120 0.000 0.880 283 R HN 0.232 nan 8.270 nan 0.000 0.451 284 S N 0.507 116.288 115.700 0.136 0.000 2.355 284 S HA -0.144 4.320 4.470 -0.010 0.000 0.222 284 S C 1.362 176.032 174.600 0.116 0.000 1.031 284 S CA 0.844 59.107 58.200 0.106 0.000 0.993 284 S CB -0.255 63.008 63.200 0.105 0.000 0.859 284 S HN 0.530 nan 8.310 nan 0.000 0.453 285 W N 2.387 123.688 121.300 0.002 0.000 2.317 285 W HA -0.263 4.391 4.660 -0.010 0.000 0.318 285 W C 1.800 178.281 176.519 -0.064 0.000 1.227 285 W CA 1.739 59.067 57.345 -0.029 0.000 1.269 285 W CB -0.735 28.721 29.460 -0.006 0.000 1.155 285 W HN 0.389 nan 8.180 nan 0.000 0.484 286 Q N 0.365 120.104 119.800 -0.102 0.000 2.152 286 Q HA -0.201 4.133 4.340 -0.010 0.000 0.206 286 Q C 2.563 178.300 176.000 -0.440 0.000 0.985 286 Q CA 2.341 57.926 55.803 -0.363 0.000 0.863 286 Q CB -0.528 28.141 28.738 -0.115 0.000 0.904 286 Q HN 0.371 nan 8.270 nan 0.000 0.422 287 A N 0.374 123.063 122.820 -0.219 0.000 1.872 287 A HA -0.230 4.084 4.320 -0.010 0.000 0.214 287 A C 1.983 179.454 177.584 -0.190 0.000 1.187 287 A CA 1.549 53.493 52.037 -0.156 0.000 0.614 287 A CB -0.478 18.495 19.000 -0.046 0.000 0.826 287 A HN 0.301 nan 8.150 nan 0.000 0.442 288 Q N -0.374 119.307 119.800 -0.198 0.000 2.008 288 Q HA 0.113 4.447 4.340 -0.010 0.000 0.196 288 Q C 2.091 177.924 176.000 -0.279 0.000 0.973 288 Q CA 2.050 57.747 55.803 -0.178 0.000 0.826 288 Q CB -0.504 28.168 28.738 -0.109 0.000 0.894 288 Q HN 0.479 nan 8.270 nan 0.000 0.439 289 A N 0.444 122.908 122.820 -0.594 0.000 1.832 289 A HA -0.075 4.239 4.320 -0.010 0.000 0.214 289 A C 2.094 179.410 177.584 -0.447 0.000 1.200 289 A CA 1.546 53.084 52.037 -0.831 0.000 0.610 289 A CB -0.944 16.609 19.000 -2.411 0.000 0.842 289 A HN 0.421 nan 8.150 nan 0.000 0.444 290 L N -0.678 120.204 121.223 -0.569 0.000 1.982 290 L HA -0.026 4.308 4.340 -0.010 0.000 0.206 290 L C 1.297 178.063 176.870 -0.175 0.000 1.078 290 L CA 0.660 55.335 54.840 -0.275 0.000 0.749 290 L CB -0.588 41.253 42.059 -0.364 0.000 0.894 290 L HN 0.131 nan 8.230 nan 0.000 0.436 291 V N 0.652 120.398 119.914 -0.280 0.000 2.743 291 V HA 0.019 4.133 4.120 -0.010 0.000 0.356 291 V C 0.723 176.754 176.094 -0.104 0.000 1.594 291 V CA 0.710 62.919 62.300 -0.152 0.000 1.652 291 V CB -0.667 31.064 31.823 -0.155 0.000 1.389 291 V HN 0.451 nan 8.190 nan 0.000 0.514 292 K N -0.293 120.050 120.400 -0.095 0.000 3.156 292 K HA 0.084 4.398 4.320 -0.010 0.000 0.253 292 K C 1.419 177.985 176.600 -0.057 0.000 2.437 292 K CA 0.065 56.312 56.287 -0.067 0.000 1.524 292 K CB -0.033 32.424 32.500 -0.072 0.000 2.703 292 K HN 0.181 nan 8.250 nan 0.000 0.495 293 E N 1.079 121.248 120.200 -0.052 0.000 2.047 293 E HA -0.146 4.198 4.350 -0.010 0.000 0.191 293 E C 1.037 177.597 176.600 -0.066 0.000 0.987 293 E CA 1.653 58.029 56.400 -0.040 0.000 0.799 293 E CB 0.037 29.745 29.700 0.013 0.000 0.752 293 E HN 0.298 nan 8.360 nan 0.000 0.449 294 D N 0.595 120.976 120.400 -0.033 0.000 2.097 294 D HA -0.121 4.513 4.640 -0.010 0.000 0.197 294 D C 1.780 178.019 176.300 -0.102 0.000 0.984 294 D CA 0.741 54.691 54.000 -0.083 0.000 0.826 294 D CB -0.092 40.693 40.800 -0.025 0.000 0.973 294 D HN 0.016 nan 8.370 nan 0.000 0.460 295 K N 0.623 120.976 120.400 -0.078 0.000 2.071 295 K HA -0.194 4.120 4.320 -0.010 0.000 0.217 295 K C 2.122 178.679 176.600 -0.072 0.000 1.054 295 K CA 1.256 57.499 56.287 -0.073 0.000 0.937 295 K CB -0.361 32.108 32.500 -0.052 0.000 0.719 295 K HN -0.008 nan 8.250 nan 0.000 0.454 296 V N 0.538 120.412 119.914 -0.066 0.000 2.332 296 V HA -0.233 3.881 4.120 -0.010 0.000 0.248 296 V C 2.307 178.357 176.094 -0.072 0.000 1.055 296 V CA 1.608 63.872 62.300 -0.060 0.000 1.038 296 V CB -0.196 31.595 31.823 -0.055 0.000 0.651 296 V HN 0.152 nan 8.190 nan 0.000 0.450 297 V N 0.343 120.201 119.914 -0.094 0.000 2.323 297 V HA -0.162 3.952 4.120 -0.010 0.000 0.244 297 V C 2.480 178.512 176.094 -0.102 0.000 1.041 297 V CA 1.990 64.227 62.300 -0.104 0.000 1.025 297 V CB -0.127 31.612 31.823 -0.140 0.000 0.656 297 V HN 0.555 nan 8.190 nan 0.000 0.451 298 V N -1.476 118.370 119.914 -0.113 0.000 2.548 298 V HA -0.161 3.953 4.120 -0.010 0.000 0.249 298 V C 2.080 178.125 176.094 -0.081 0.000 1.055 298 V CA 1.797 64.033 62.300 -0.106 0.000 1.065 298 V CB -0.924 30.824 31.823 -0.125 0.000 0.681 298 V HN 0.600 nan 8.190 nan 0.000 0.462 299 E N 1.426 121.583 120.200 -0.072 0.000 2.150 299 E HA -0.049 4.295 4.350 -0.010 0.000 0.193 299 E C 2.402 178.975 176.600 -0.045 0.000 0.985 299 E CA 1.200 57.569 56.400 -0.053 0.000 0.814 299 E CB -0.346 29.328 29.700 -0.043 0.000 0.752 299 E HN 0.708 nan 8.360 nan 0.000 0.466 300 A N 1.472 124.261 122.820 -0.052 0.000 1.902 300 A HA -0.178 4.136 4.320 -0.010 0.000 0.217 300 A C 2.187 179.742 177.584 -0.047 0.000 1.181 300 A CA 1.119 53.127 52.037 -0.048 0.000 0.623 300 A CB -0.584 18.383 19.000 -0.055 0.000 0.818 300 A HN 0.129 nan 8.150 nan 0.000 0.443 301 I N -0.749 119.788 120.570 -0.055 0.000 2.315 301 I HA -0.220 3.944 4.170 -0.010 0.000 0.248 301 I C 2.481 178.577 176.117 -0.036 0.000 1.117 301 I CA 1.636 62.907 61.300 -0.049 0.000 1.404 301 I CB -0.275 37.689 38.000 -0.061 0.000 1.071 301 I HN 0.365 nan 8.210 nan 0.000 0.419 302 E N 1.472 121.650 120.200 -0.037 0.000 2.118 302 E HA -0.215 4.129 4.350 -0.010 0.000 0.195 302 E C 2.194 178.787 176.600 -0.013 0.000 0.992 302 E CA 1.471 57.856 56.400 -0.024 0.000 0.804 302 E CB -0.064 29.621 29.700 -0.025 0.000 0.741 302 E HN 0.281 nan 8.360 nan 0.000 0.458 303 R N -0.605 119.885 120.500 -0.015 0.000 2.235 303 R HA 0.068 4.402 4.340 -0.010 0.000 0.213 303 R C 1.859 178.160 176.300 0.002 0.000 1.059 303 R CA 0.837 56.933 56.100 -0.007 0.000 0.997 303 R CB 0.005 30.296 30.300 -0.015 0.000 0.884 303 R HN 0.038 nan 8.270 nan 0.000 0.462 304 R N -0.163 120.337 120.500 0.000 0.000 2.334 304 R HA 0.085 4.419 4.340 -0.010 0.000 0.216 304 R C 1.949 178.282 176.300 0.055 0.000 0.905 304 R CA -0.030 56.082 56.100 0.020 0.000 1.064 304 R CB 0.139 30.433 30.300 -0.009 0.000 1.046 304 R HN 0.075 nan 8.270 nan 0.000 0.508 305 R N 0.941 121.458 120.500 0.029 0.000 2.091 305 R HA -0.141 4.193 4.340 -0.010 0.000 0.238 305 R C 1.913 178.234 176.300 0.036 0.000 1.136 305 R CA 1.757 57.871 56.100 0.023 0.000 0.959 305 R CB -0.224 30.078 30.300 0.003 0.000 0.856 305 R HN 0.192 nan 8.270 nan 0.000 0.437 306 A N 0.139 122.986 122.820 0.044 0.000 1.917 306 A HA -0.249 4.065 4.320 -0.010 0.000 0.219 306 A C 2.072 179.685 177.584 0.048 0.000 1.182 306 A CA 1.571 53.630 52.037 0.037 0.000 0.633 306 A CB -0.943 18.083 19.000 0.043 0.000 0.819 306 A HN 0.664 nan 8.150 nan 0.000 0.448 307 Y N 0.019 120.307 120.300 -0.020 0.000 2.220 307 Y HA -0.093 4.453 4.550 -0.006 0.000 0.291 307 Y C 2.398 178.286 175.900 -0.021 0.000 1.129 307 Y CA 1.738 59.826 58.100 -0.019 0.000 1.161 307 Y CB -0.165 38.283 38.460 -0.020 0.000 0.997 307 Y HN 0.060 nan 8.280 nan 0.000 0.522 308 V N 0.672 120.672 119.914 0.144 0.000 2.343 308 V HA -0.297 3.817 4.120 -0.010 0.000 0.247 308 V C 2.061 178.133 176.094 -0.036 0.000 1.051 308 V CA 2.412 64.752 62.300 0.067 0.000 1.036 308 V CB -0.516 31.348 31.823 0.069 0.000 0.654 308 V HN 0.443 nan 8.190 nan 0.000 0.451 309 E N 0.115 120.293 120.200 -0.037 0.000 2.072 309 E HA -0.124 4.220 4.350 -0.010 0.000 0.190 309 E C 2.288 178.834 176.600 -0.089 0.000 0.982 309 E CA 1.163 57.532 56.400 -0.053 0.000 0.803 309 E CB -0.320 29.358 29.700 -0.037 0.000 0.755 309 E HN 0.585 nan 8.360 nan 0.000 0.453 310 A N 1.426 124.170 122.820 -0.127 0.000 2.015 310 A HA -0.121 4.193 4.320 -0.010 0.000 0.219 310 A C 1.712 179.174 177.584 -0.203 0.000 1.163 310 A CA 1.089 53.033 52.037 -0.156 0.000 0.646 310 A CB -0.128 18.767 19.000 -0.175 0.000 0.806 310 A HN 0.136 nan 8.150 nan 0.000 0.448 311 N N -1.167 117.370 118.700 -0.272 0.000 2.205 311 N HA 0.150 4.884 4.740 -0.010 0.000 0.201 311 N C 0.814 176.243 175.510 -0.135 0.000 1.128 311 N CA 0.754 53.647 53.050 -0.262 0.000 0.867 311 N CB 0.605 38.811 38.487 -0.468 0.000 0.996 311 N HN 0.544 nan 8.380 nan 0.000 0.503 312 G N 1.965 110.705 108.800 -0.100 0.000 2.246 312 G HA2 -0.266 3.687 3.960 -0.010 0.000 0.273 312 G HA3 -0.266 3.687 3.960 -0.010 0.000 0.273 312 G C -0.069 174.807 174.900 -0.040 0.000 1.055 312 G CA -0.085 44.979 45.100 -0.060 0.000 0.851 312 G HN 0.291 nan 8.290 nan 0.000 0.500 313 I N 0.319 120.871 120.570 -0.030 0.000 2.395 313 I HA 0.437 4.601 4.170 -0.010 0.000 0.289 313 I C 0.997 177.110 176.117 -0.007 0.000 1.023 313 I CA -0.551 60.746 61.300 -0.004 0.000 1.350 313 I CB 0.799 38.818 38.000 0.032 0.000 1.409 313 I HN 0.191 nan 8.210 nan 0.000 0.507 314 R N 6.316 126.811 120.500 -0.008 0.000 2.778 314 R HA 0.627 4.961 4.340 -0.010 0.000 0.277 314 R C -2.450 173.844 176.300 -0.011 0.000 0.977 314 R CA -1.763 54.330 56.100 -0.013 0.000 0.950 314 R CB 0.488 30.778 30.300 -0.016 0.000 1.165 314 R HN 0.389 nan 8.270 nan 0.000 0.474 315 P HA 0.264 nan 4.420 nan 0.000 0.276 315 P C -1.273 176.018 177.300 -0.016 0.000 1.244 315 P CA -0.647 62.443 63.100 -0.017 0.000 0.801 315 P CB 1.128 32.813 31.700 -0.024 0.000 1.006 316 A N 3.265 126.076 122.820 -0.015 0.000 2.258 316 A HA 0.587 4.901 4.320 -0.010 0.000 0.316 316 A C 0.147 177.723 177.584 -0.013 0.000 1.279 316 A CA -0.660 51.369 52.037 -0.013 0.000 0.876 316 A CB 0.229 19.221 19.000 -0.012 0.000 1.170 316 A HN 0.420 nan 8.150 nan 0.000 0.520 317 M N 2.050 121.643 119.600 -0.012 0.000 2.359 317 M HA 0.551 5.025 4.480 -0.010 0.000 0.322 317 M C -0.286 176.012 176.300 -0.004 0.000 1.166 317 M CA -0.154 55.141 55.300 -0.009 0.000 1.067 317 M CB 0.884 33.477 32.600 -0.012 0.000 1.523 317 M HN 0.628 nan 8.290 nan 0.000 0.467 318 L N -0.160 121.065 121.223 0.002 0.000 2.183 318 L HA 0.444 4.778 4.340 -0.010 0.000 0.253 318 L C 1.285 178.160 176.870 0.009 0.000 1.048 318 L CA -0.423 54.421 54.840 0.007 0.000 0.890 318 L CB 1.805 43.874 42.059 0.017 0.000 1.476 318 L HN 0.832 nan 8.230 nan 0.000 0.455 319 S N -1.656 114.049 115.700 0.009 0.000 2.474 319 S HA -0.116 4.348 4.470 -0.010 0.000 0.235 319 S C 1.352 175.957 174.600 0.008 0.000 0.997 319 S CA 0.662 58.863 58.200 0.001 0.000 0.949 319 S CB -0.832 62.361 63.200 -0.011 0.000 0.766 319 S HN 0.750 nan 8.310 nan 0.000 0.517 320 C N 0.182 119.498 119.300 0.027 0.000 2.626 320 C HA 0.367 4.821 4.460 -0.010 0.000 0.266 320 C C 1.272 176.289 174.990 0.046 0.000 1.317 320 C CA -0.604 58.442 59.018 0.046 0.000 1.716 320 C CB -1.063 26.735 27.740 0.096 0.000 1.819 320 C HN 0.332 nan 8.230 nan 0.000 0.578 321 D N 0.873 121.289 120.400 0.027 0.000 2.369 321 D HA 0.007 4.641 4.640 -0.010 0.000 0.211 321 D C 1.995 178.296 176.300 0.001 0.000 1.077 321 D CA 0.266 54.276 54.000 0.016 0.000 0.842 321 D CB -0.119 40.685 40.800 0.006 0.000 0.947 321 D HN 0.651 nan 8.370 nan 0.000 0.509 322 E N 1.236 121.439 120.200 0.005 0.000 2.023 322 E HA -0.196 4.148 4.350 -0.010 0.000 0.196 322 E C 1.956 178.549 176.600 -0.012 0.000 1.003 322 E CA 1.113 57.511 56.400 -0.003 0.000 0.809 322 E CB 0.181 29.884 29.700 0.004 0.000 0.755 322 E HN 0.127 nan 8.360 nan 0.000 0.449 323 A N 1.225 124.046 122.820 0.002 0.000 1.892 323 A HA -0.205 4.109 4.320 -0.010 0.000 0.218 323 A C 2.384 179.935 177.584 -0.055 0.000 1.188 323 A CA 2.336 54.370 52.037 -0.005 0.000 0.631 323 A CB -0.877 18.143 19.000 0.033 0.000 0.822 323 A HN 0.435 nan 8.150 nan 0.000 0.447 324 A N -0.889 121.904 122.820 -0.045 0.000 1.930 324 A HA 0.059 4.373 4.320 -0.010 0.000 0.217 324 A C 2.234 179.746 177.584 -0.120 0.000 1.175 324 A CA 1.663 53.650 52.037 -0.083 0.000 0.627 324 A CB -0.845 18.131 19.000 -0.041 0.000 0.815 324 A HN 0.390 nan 8.150 nan 0.000 0.443 325 V N 0.203 120.067 119.914 -0.083 0.000 2.343 325 V HA -0.259 3.855 4.120 -0.010 0.000 0.247 325 V C 2.648 178.678 176.094 -0.107 0.000 1.051 325 V CA 2.191 64.440 62.300 -0.084 0.000 1.036 325 V CB -0.794 30.998 31.823 -0.051 0.000 0.654 325 V HN 0.526 nan 8.190 nan 0.000 0.451 326 R N -0.544 119.894 120.500 -0.103 0.000 2.096 326 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 326 R C 2.243 178.414 176.300 -0.214 0.000 1.127 326 R CA 1.309 57.343 56.100 -0.110 0.000 0.968 326 R CB -0.581 29.681 30.300 -0.064 0.000 0.861 326 R HN 0.397 nan 8.270 nan 0.000 0.440 327 V N 0.472 120.182 119.914 -0.340 0.000 2.261 327 V HA -0.269 3.845 4.120 -0.010 0.000 0.246 327 V C 2.473 178.252 176.094 -0.525 0.000 1.047 327 V CA 2.101 63.979 62.300 -0.703 0.000 1.015 327 V CB -0.509 30.794 31.823 -0.867 0.000 0.642 327 V HN 0.369 nan 8.190 nan 0.000 0.446 328 S N -0.348 115.158 115.700 -0.324 0.000 2.372 328 S HA -0.284 4.180 4.470 -0.010 0.000 0.227 328 S C 2.159 176.671 174.600 -0.146 0.000 1.044 328 S CA 1.912 59.986 58.200 -0.211 0.000 1.050 328 S CB -0.321 62.788 63.200 -0.153 0.000 0.901 328 S HN 0.552 nan 8.310 nan 0.000 0.447 329 R N 0.186 120.610 120.500 -0.128 0.000 2.148 329 R HA 0.004 4.338 4.340 -0.010 0.000 0.227 329 R C 2.248 178.521 176.300 -0.045 0.000 1.103 329 R CA 1.254 57.312 56.100 -0.070 0.000 0.983 329 R CB -0.188 30.080 30.300 -0.054 0.000 0.874 329 R HN 0.461 nan 8.270 nan 0.000 0.451 330 E N 0.711 120.863 120.200 -0.080 0.000 2.076 330 E HA -0.070 4.274 4.350 -0.010 0.000 0.190 330 E C 2.075 178.728 176.600 0.089 0.000 0.979 330 E CA 0.760 57.171 56.400 0.018 0.000 0.807 330 E CB -0.081 29.650 29.700 0.052 0.000 0.761 330 E HN 0.342 nan 8.360 nan 0.000 0.454 331 I N 1.443 122.038 120.570 0.042 0.000 2.163 331 I HA -0.283 3.881 4.170 -0.010 0.000 0.243 331 I C 2.686 178.865 176.117 0.103 0.000 1.085 331 I CA 1.498 62.880 61.300 0.136 0.000 1.347 331 I CB -0.325 37.734 38.000 0.098 0.000 1.044 331 I HN 0.155 nan 8.210 nan 0.000 0.408 332 E N 1.773 121.996 120.200 0.038 0.000 2.077 332 E HA -0.272 4.072 4.350 -0.010 0.000 0.193 332 E C 2.155 178.784 176.600 0.049 0.000 0.989 332 E CA 1.333 57.753 56.400 0.033 0.000 0.800 332 E CB 0.002 29.702 29.700 0.000 0.000 0.746 332 E HN 0.361 nan 8.360 nan 0.000 0.452 333 K N 0.343 120.774 120.400 0.051 0.000 1.987 333 K HA -0.179 4.135 4.320 -0.010 0.000 0.216 333 K C 2.349 178.997 176.600 0.080 0.000 1.051 333 K CA 2.009 58.332 56.287 0.060 0.000 0.942 333 K CB -0.309 32.230 32.500 0.065 0.000 0.722 333 K HN 0.193 nan 8.250 nan 0.000 0.444 334 L N 0.881 122.171 121.223 0.112 0.000 2.051 334 L HA -0.269 4.065 4.340 -0.010 0.000 0.214 334 L C 2.379 179.316 176.870 0.113 0.000 1.076 334 L CA 1.507 56.421 54.840 0.125 0.000 0.758 334 L CB -0.492 41.669 42.059 0.170 0.000 0.890 334 L HN 0.323 nan 8.230 nan 0.000 0.433 335 E N -0.175 120.094 120.200 0.115 0.000 2.051 335 E HA -0.269 4.075 4.350 -0.010 0.000 0.192 335 E C 2.264 178.903 176.600 0.065 0.000 0.991 335 E CA 1.536 57.997 56.400 0.101 0.000 0.799 335 E CB -0.090 29.670 29.700 0.100 0.000 0.748 335 E HN 0.653 nan 8.360 nan 0.000 0.449 336 Q N 0.799 120.630 119.800 0.052 0.000 2.083 336 Q HA -0.131 4.203 4.340 -0.010 0.000 0.198 336 Q C 2.301 178.326 176.000 0.041 0.000 0.969 336 Q CA 0.849 56.674 55.803 0.036 0.000 0.838 336 Q CB -0.475 28.279 28.738 0.027 0.000 0.900 336 Q HN 0.228 nan 8.270 nan 0.000 0.436 337 L N 1.117 122.371 121.223 0.051 0.000 2.021 337 L HA -0.271 4.063 4.340 -0.010 0.000 0.215 337 L C 2.686 179.587 176.870 0.052 0.000 1.074 337 L CA 2.185 57.057 54.840 0.052 0.000 0.760 337 L CB -0.249 41.848 42.059 0.063 0.000 0.889 337 L HN 0.418 nan 8.230 nan 0.000 0.433 338 E N -1.034 119.201 120.200 0.059 0.000 2.112 338 E HA -0.176 4.168 4.350 -0.010 0.000 0.190 338 E C 2.163 178.791 176.600 0.046 0.000 0.979 338 E CA 0.800 57.234 56.400 0.058 0.000 0.814 338 E CB -0.017 29.724 29.700 0.069 0.000 0.762 338 E HN 0.522 nan 8.360 nan 0.000 0.460 339 A N 1.287 124.131 122.820 0.039 0.000 1.972 339 A HA 0.018 4.332 4.320 -0.010 0.000 0.219 339 A C 1.636 179.235 177.584 0.024 0.000 1.169 339 A CA 0.955 53.008 52.037 0.027 0.000 0.635 339 A CB -0.587 18.423 19.000 0.017 0.000 0.810 339 A HN 0.294 nan 8.150 nan 0.000 0.446 340 A N 1.174 124.010 122.820 0.027 0.000 2.888 340 A HA 0.265 4.578 4.320 -0.010 0.000 0.290 340 A C 0.800 178.401 177.584 0.029 0.000 1.736 340 A CA 0.082 52.135 52.037 0.027 0.000 1.244 340 A CB -0.901 18.117 19.000 0.030 0.000 0.973 340 A HN 0.586 nan 8.150 nan 0.000 0.595 341 R N 0.000 120.515 120.500 0.025 0.000 2.786 341 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 341 R CA 0.000 56.116 56.100 0.027 0.000 0.921 341 R CB 0.000 30.314 30.300 0.023 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535