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 3gte_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 LMAKFLRGAN TPVDAWNDIR WNKVSAMLNF IAVAPEGTPK EQSIHSRGTH DATA SEQUENCE ILTPETEASC HYFFGSSRNF GIDDPEMDGV LRSWQAQALV KEDKVVVEAI DATA SEQUENCE ERRRAYVEAN GIRPAMLSCD EAAVRVSREI EKLEQLEAAR L 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 0.000 177.286 177.584 -0.497 0.000 1.274 2 A CA 0.000 51.800 52.037 -0.395 0.000 0.836 2 A CB 0.000 18.607 19.000 -0.655 0.000 0.831 3 T N 1.462 115.660 114.554 -0.593 0.000 2.770 3 T HA 0.653 5.003 4.350 0.001 0.000 0.297 3 T C -0.972 173.468 174.700 -0.432 0.000 0.997 3 T CA 0.375 62.256 62.100 -0.366 0.000 0.949 3 T CB -0.571 68.200 68.868 -0.162 0.000 0.941 3 T HN 0.366 nan 8.240 nan 0.000 0.457 4 F N 0.805 120.782 119.950 0.044 0.000 2.620 4 F HA 0.592 5.119 4.527 0.001 0.000 0.320 4 F C -0.135 175.698 175.800 0.055 0.000 1.069 4 F CA -1.467 56.553 58.000 0.033 0.000 0.953 4 F CB 1.754 40.711 39.000 -0.073 0.000 1.322 4 F HN 0.065 nan 8.300 nan 0.000 0.479 5 V N 2.843 122.952 119.914 0.326 0.000 2.288 5 V HA 0.275 4.395 4.120 0.001 0.000 0.266 5 V C 0.670 176.863 176.094 0.166 0.000 1.048 5 V CA -0.350 62.083 62.300 0.221 0.000 0.842 5 V CB 0.734 32.705 31.823 0.247 0.000 1.064 5 V HN 0.732 nan 8.190 nan 0.000 0.472 6 R N 1.977 122.512 120.500 0.059 0.000 2.153 6 R HA 0.062 4.402 4.340 0.001 0.000 0.218 6 R C 0.351 176.454 176.300 -0.329 0.000 1.072 6 R CA 0.476 56.535 56.100 -0.068 0.000 0.990 6 R CB 0.109 30.386 30.300 -0.040 0.000 0.889 6 R HN 0.538 nan 8.270 nan 0.000 0.452 7 N N 1.385 119.900 118.700 -0.309 0.000 2.895 7 N HA 0.242 4.983 4.740 0.001 0.000 0.277 7 N C -0.920 174.049 175.510 -0.901 0.000 1.185 7 N CA 0.246 52.939 53.050 -0.595 0.000 1.106 7 N CB 1.184 39.653 38.487 -0.031 0.000 1.422 7 N HN 0.207 nan 8.380 nan 0.000 0.521 8 A N 0.575 122.471 122.820 -1.539 0.000 2.567 8 A HA 0.442 4.762 4.320 0.001 0.000 0.291 8 A C -1.834 175.255 177.584 -0.825 0.000 1.048 8 A CA -0.925 50.535 52.037 -0.962 0.000 0.661 8 A CB 0.530 19.235 19.000 -0.493 0.000 1.288 8 A HN 0.328 nan 8.150 nan 0.000 0.424 9 W N 0.267 121.441 121.300 -0.209 0.000 2.315 9 W HA 0.636 5.296 4.660 0.001 0.000 0.316 9 W C -0.585 175.947 176.519 0.021 0.000 1.211 9 W CA 0.664 58.061 57.345 0.086 0.000 1.201 9 W CB 0.722 30.248 29.460 0.110 0.000 1.184 9 W HN 0.580 nan 8.180 nan 0.000 0.544 10 Y N 0.955 121.559 120.300 0.507 0.000 2.499 10 Y HA 0.481 5.031 4.550 0.001 0.000 0.347 10 Y C -0.041 175.918 175.900 0.098 0.000 0.987 10 Y CA -1.441 56.827 58.100 0.280 0.000 1.044 10 Y CB 1.274 39.759 38.460 0.042 0.000 1.245 10 Y HN -0.069 nan 8.280 nan 0.000 0.461 11 V N 2.714 122.527 119.914 -0.168 0.000 2.508 11 V HA 0.257 4.377 4.120 0.001 0.000 0.281 11 V C 0.556 176.364 176.094 -0.476 0.000 1.041 11 V CA 0.491 62.356 62.300 -0.725 0.000 1.016 11 V CB 0.848 31.933 31.823 -1.230 0.000 0.984 11 V HN 1.044 nan 8.190 nan 0.000 0.478 12 A N 4.036 126.598 122.820 -0.431 0.000 2.197 12 A HA 0.814 5.134 4.320 0.001 0.000 0.210 12 A C 0.805 178.209 177.584 -0.301 0.000 1.180 12 A CA 0.747 52.629 52.037 -0.259 0.000 0.846 12 A CB 0.255 19.157 19.000 -0.164 0.000 0.884 12 A HN 1.338 nan 8.150 nan 0.000 0.487 13 A N -1.418 121.083 122.820 -0.532 0.000 2.522 13 A HA 0.566 4.886 4.320 0.001 0.000 0.291 13 A C -1.486 175.841 177.584 -0.427 0.000 1.039 13 A CA -0.610 51.219 52.037 -0.347 0.000 0.643 13 A CB -0.039 18.840 19.000 -0.203 0.000 1.310 13 A HN 0.244 nan 8.150 nan 0.000 0.436 14 L N 0.816 121.913 121.223 -0.210 0.000 2.343 14 L HA 0.377 4.718 4.340 0.001 0.000 0.275 14 L C -1.571 175.210 176.870 -0.148 0.000 1.056 14 L CA -2.037 52.689 54.840 -0.190 0.000 0.804 14 L CB 1.594 43.604 42.059 -0.082 0.000 1.203 14 L HN 0.520 nan 8.230 nan 0.000 0.440 15 P HA -0.246 nan 4.420 nan 0.000 0.216 15 P C 1.155 178.413 177.300 -0.070 0.000 1.157 15 P CA 1.274 64.317 63.100 -0.095 0.000 0.880 15 P CB 0.054 31.707 31.700 -0.078 0.000 0.791 16 E N 0.413 120.575 120.200 -0.063 0.000 2.333 16 E HA -0.213 4.138 4.350 0.001 0.000 0.198 16 E C 1.367 177.938 176.600 -0.048 0.000 1.007 16 E CA 1.214 57.586 56.400 -0.047 0.000 0.845 16 E CB -0.906 28.770 29.700 -0.040 0.000 0.766 16 E HN 0.426 nan 8.360 nan 0.000 0.507 17 E N 0.663 120.824 120.200 -0.065 0.000 2.285 17 E HA 0.092 4.442 4.350 0.001 0.000 0.194 17 E C 0.621 177.185 176.600 -0.059 0.000 0.997 17 E CA 0.191 56.547 56.400 -0.073 0.000 0.845 17 E CB 0.137 29.771 29.700 -0.111 0.000 0.782 17 E HN 0.280 nan 8.360 nan 0.000 0.491 18 L N 0.588 121.781 121.223 -0.050 0.000 2.344 18 L HA 0.350 4.690 4.340 0.001 0.000 0.272 18 L C 0.405 177.274 176.870 -0.002 0.000 1.035 18 L CA -0.570 54.256 54.840 -0.024 0.000 0.807 18 L CB 1.511 43.551 42.059 -0.032 0.000 1.237 18 L HN 0.007 nan 8.230 nan 0.000 0.442 19 S N -0.558 115.159 115.700 0.029 0.000 2.815 19 S HA 0.224 4.694 4.470 0.001 0.000 0.296 19 S C 0.206 174.855 174.600 0.082 0.000 1.224 19 S CA -0.859 57.364 58.200 0.038 0.000 0.938 19 S CB 1.178 64.390 63.200 0.019 0.000 1.285 19 S HN 0.596 nan 8.310 nan 0.000 0.549 20 E N 0.541 120.780 120.200 0.065 0.000 2.418 20 E HA 0.032 4.383 4.350 0.001 0.000 0.197 20 E C 0.238 176.864 176.600 0.043 0.000 1.026 20 E CA 0.412 56.858 56.400 0.077 0.000 0.862 20 E CB 0.036 29.761 29.700 0.042 0.000 0.799 20 E HN 0.339 nan 8.360 nan 0.000 0.518 21 K N 2.378 122.797 120.400 0.032 0.000 2.267 21 K HA 0.187 4.507 4.320 0.001 0.000 0.282 21 K C -2.658 173.958 176.600 0.027 0.000 1.078 21 K CA -2.251 54.042 56.287 0.009 0.000 0.903 21 K CB 0.836 33.337 32.500 0.003 0.000 1.111 21 K HN -0.265 nan 8.250 nan 0.000 0.475 22 P HA -0.096 nan 4.420 nan 0.000 0.265 22 P C -1.107 176.210 177.300 0.028 0.000 1.187 22 P CA -0.262 62.866 63.100 0.047 0.000 0.766 22 P CB 0.430 32.118 31.700 -0.020 0.000 0.820 23 L N 3.152 124.397 121.223 0.036 0.000 2.305 23 L HA 0.667 5.008 4.340 0.001 0.000 0.284 23 L C 0.093 176.954 176.870 -0.015 0.000 1.013 23 L CA -0.164 54.669 54.840 -0.011 0.000 0.819 23 L CB 0.980 43.014 42.059 -0.042 0.000 1.227 23 L HN 0.418 nan 8.230 nan 0.000 0.417 24 G N 4.325 113.109 108.800 -0.026 0.000 2.320 24 G HA2 0.602 4.562 3.960 0.001 0.000 0.300 24 G HA3 0.602 4.562 3.960 0.001 0.000 0.300 24 G C -0.874 174.000 174.900 -0.043 0.000 1.126 24 G CA -0.498 44.587 45.100 -0.025 0.000 0.896 24 G HN 0.755 nan 8.290 nan 0.000 0.436 25 R N 1.041 121.509 120.500 -0.054 0.000 2.626 25 R HA 0.526 4.867 4.340 0.001 0.000 0.274 25 R C -0.811 175.467 176.300 -0.037 0.000 1.031 25 R CA -0.485 55.582 56.100 -0.055 0.000 0.898 25 R CB 1.659 31.867 30.300 -0.153 0.000 1.222 25 R HN 0.459 nan 8.270 nan 0.000 0.455 26 T N 4.821 119.407 114.554 0.052 0.000 2.767 26 T HA 0.514 4.865 4.350 0.001 0.000 0.288 26 T C -0.480 174.252 174.700 0.054 0.000 0.963 26 T CA -0.365 61.748 62.100 0.021 0.000 1.019 26 T CB 0.568 69.453 68.868 0.029 0.000 0.923 26 T HN 0.230 nan 8.240 nan 0.000 0.468 27 I N 4.329 124.827 120.570 -0.120 0.000 2.466 27 I HA 0.302 4.473 4.170 0.001 0.000 0.289 27 I C 0.509 176.379 176.117 -0.412 0.000 1.026 27 I CA -0.918 60.244 61.300 -0.229 0.000 1.078 27 I CB 1.582 39.417 38.000 -0.275 0.000 1.249 27 I HN 0.715 nan 8.210 nan 0.000 0.429 28 L N 6.492 127.307 121.223 -0.680 0.000 3.739 28 L HA -0.258 4.082 4.340 0.001 0.000 0.442 28 L C 0.050 176.638 176.870 -0.469 0.000 1.241 28 L CA 0.430 54.618 54.840 -1.087 0.000 0.819 28 L CB -1.597 39.905 42.059 -0.928 0.000 1.679 28 L HN 0.783 nan 8.230 nan 0.000 0.889 29 D N -1.247 119.016 120.400 -0.229 0.000 3.012 29 D HA -0.142 4.498 4.640 0.001 0.000 0.222 29 D C 0.489 176.766 176.300 -0.038 0.000 1.167 29 D CA 1.791 55.785 54.000 -0.011 0.000 0.854 29 D CB -0.625 40.275 40.800 0.166 0.000 1.107 29 D HN 0.604 nan 8.370 nan 0.000 0.421 30 T N 1.460 115.948 114.554 -0.110 0.000 2.791 30 T HA 0.422 4.773 4.350 0.001 0.000 0.288 30 T C -2.412 172.216 174.700 -0.121 0.000 0.999 30 T CA -1.195 60.846 62.100 -0.098 0.000 0.952 30 T CB 2.829 71.610 68.868 -0.146 0.000 0.938 30 T HN -0.095 nan 8.240 nan 0.000 0.444 31 P HA 0.375 nan 4.420 nan 0.000 0.282 31 P C -0.951 176.305 177.300 -0.075 0.000 1.262 31 P CA -0.405 62.661 63.100 -0.057 0.000 0.773 31 P CB 0.862 32.549 31.700 -0.022 0.000 0.879 32 L N 2.516 123.680 121.223 -0.099 0.000 2.341 32 L HA 0.771 5.111 4.340 0.001 0.000 0.267 32 L C 0.282 177.137 176.870 -0.025 0.000 1.009 32 L CA -1.202 53.579 54.840 -0.098 0.000 0.819 32 L CB 2.161 44.095 42.059 -0.209 0.000 1.323 32 L HN 0.296 nan 8.230 nan 0.000 0.425 33 A N 3.374 126.216 122.820 0.037 0.000 2.267 33 A HA 0.762 5.083 4.320 0.001 0.000 0.315 33 A C -0.846 176.837 177.584 0.164 0.000 1.297 33 A CA -0.370 51.724 52.037 0.094 0.000 0.865 33 A CB 0.373 19.442 19.000 0.115 0.000 1.165 33 A HN 0.606 nan 8.150 nan 0.000 0.513 34 L N 3.712 125.011 121.223 0.126 0.000 2.313 34 L HA 0.747 5.088 4.340 0.001 0.000 0.283 34 L C -0.561 176.426 176.870 0.194 0.000 1.013 34 L CA -0.779 54.116 54.840 0.091 0.000 0.816 34 L CB 1.059 43.108 42.059 -0.017 0.000 1.236 34 L HN 0.845 nan 8.230 nan 0.000 0.419 35 Y N 0.836 121.138 120.300 0.003 0.000 2.656 35 Y HA 0.637 5.188 4.550 0.001 0.000 0.334 35 Y C -1.143 174.764 175.900 0.012 0.000 1.179 35 Y CA -1.423 56.680 58.100 0.005 0.000 1.050 35 Y CB 1.470 39.942 38.460 0.020 0.000 1.308 35 Y HN 0.472 nan 8.280 nan 0.000 0.456 36 R N 2.455 123.017 120.500 0.103 0.000 2.295 36 R HA 0.399 4.739 4.340 0.001 0.000 0.324 36 R C -0.964 175.407 176.300 0.117 0.000 0.968 36 R CA -0.426 55.684 56.100 0.017 0.000 0.837 36 R CB 1.229 31.539 30.300 0.016 0.000 1.133 36 R HN 0.946 nan 8.270 nan 0.000 0.450 37 Q N 4.252 124.088 119.800 0.060 0.000 2.471 37 Q HA 0.108 4.448 4.340 0.001 0.000 0.223 37 Q C -1.732 174.306 176.000 0.064 0.000 1.045 37 Q CA -1.652 54.224 55.803 0.121 0.000 0.956 37 Q CB 0.559 29.348 28.738 0.085 0.000 1.249 37 Q HN 0.464 nan 8.270 nan 0.000 0.549 38 P HA -0.210 nan 4.420 nan 0.000 0.216 38 P C 0.241 177.547 177.300 0.009 0.000 1.150 38 P CA 1.549 64.658 63.100 0.016 0.000 0.843 38 P CB 0.050 31.745 31.700 -0.009 0.000 0.787 39 D N -2.074 118.332 120.400 0.010 0.000 2.336 39 D HA 0.066 4.707 4.640 0.001 0.000 0.229 39 D C 1.399 177.701 176.300 0.004 0.000 1.061 39 D CA 0.630 54.634 54.000 0.006 0.000 0.875 39 D CB -1.019 39.786 40.800 0.008 0.000 0.904 39 D HN 0.249 nan 8.370 nan 0.000 0.525 40 G N -0.600 108.203 108.800 0.005 0.000 2.199 40 G HA2 -0.276 3.684 3.960 0.001 0.000 0.254 40 G HA3 -0.276 3.684 3.960 0.001 0.000 0.254 40 G C 0.214 175.107 174.900 -0.012 0.000 0.982 40 G CA 0.221 45.320 45.100 -0.002 0.000 0.632 40 G HN 0.401 nan 8.290 nan 0.000 0.529 41 V N 1.576 121.481 119.914 -0.014 0.000 2.555 41 V HA 0.443 4.564 4.120 0.001 0.000 0.286 41 V C 1.176 177.229 176.094 -0.069 0.000 1.044 41 V CA -0.506 61.778 62.300 -0.028 0.000 1.026 41 V CB 1.647 33.461 31.823 -0.015 0.000 0.981 41 V HN 0.245 nan 8.190 nan 0.000 0.480 42 V N 4.780 124.646 119.914 -0.079 0.000 2.614 42 V HA 0.597 4.717 4.120 0.001 0.000 0.291 42 V C 0.602 176.582 176.094 -0.190 0.000 1.049 42 V CA 0.064 62.282 62.300 -0.137 0.000 1.038 42 V CB 1.226 32.998 31.823 -0.086 0.000 0.980 42 V HN 1.049 nan 8.190 nan 0.000 0.481 43 A N 4.158 126.736 122.820 -0.402 0.000 2.380 43 A HA 0.952 5.272 4.320 0.001 0.000 0.315 43 A C -0.281 177.145 177.584 -0.263 0.000 1.101 43 A CA -0.371 51.432 52.037 -0.390 0.000 0.771 43 A CB 1.784 20.370 19.000 -0.690 0.000 1.287 43 A HN 1.378 nan 8.150 nan 0.000 0.436 44 A N 2.021 124.822 122.820 -0.032 0.000 2.457 44 A HA 0.645 4.966 4.320 0.001 0.000 0.283 44 A C -0.937 176.788 177.584 0.235 0.000 1.166 44 A CA -0.238 51.849 52.037 0.082 0.000 0.740 44 A CB 0.274 19.331 19.000 0.095 0.000 1.181 44 A HN 0.748 nan 8.150 nan 0.000 0.446 45 L N 1.872 123.232 121.223 0.229 0.000 2.330 45 L HA 0.539 4.879 4.340 0.001 0.000 0.271 45 L C -0.200 176.821 176.870 0.252 0.000 1.013 45 L CA -1.268 53.722 54.840 0.250 0.000 0.816 45 L CB 1.713 43.869 42.059 0.162 0.000 1.287 45 L HN 0.674 nan 8.230 nan 0.000 0.435 46 L N 1.488 122.894 121.223 0.304 0.000 2.513 46 L HA 0.023 4.363 4.340 0.001 0.000 0.272 46 L C 0.513 177.436 176.870 0.089 0.000 1.187 46 L CA 0.426 55.424 54.840 0.263 0.000 0.895 46 L CB 0.075 42.269 42.059 0.225 0.000 1.147 46 L HN 0.488 nan 8.230 nan 0.000 0.483 47 D N 5.753 126.186 120.400 0.055 0.000 2.977 47 D HA 0.156 4.796 4.640 0.001 0.000 0.241 47 D C -0.580 175.741 176.300 0.034 0.000 1.206 47 D CA 0.437 54.455 54.000 0.029 0.000 0.902 47 D CB -0.668 40.141 40.800 0.015 0.000 1.131 47 D HN 0.464 nan 8.370 nan 0.000 0.447 48 I N 0.887 121.480 120.570 0.038 0.000 2.540 48 I HA 0.086 4.256 4.170 0.001 0.000 0.280 48 I C -0.165 176.026 176.117 0.123 0.000 1.083 48 I CA -0.955 60.397 61.300 0.086 0.000 1.080 48 I CB 1.550 39.571 38.000 0.035 0.000 1.205 48 I HN -0.016 nan 8.210 nan 0.000 0.459 49 C N 8.058 127.461 119.300 0.172 0.000 2.596 49 C HA 0.104 4.565 4.460 0.001 0.000 0.414 49 C C -0.741 174.432 174.990 0.305 0.000 1.396 49 C CA -0.639 58.495 59.018 0.193 0.000 1.698 49 C CB 0.430 28.344 27.740 0.290 0.000 2.572 49 C HN 0.616 nan 8.230 nan 0.000 0.604 50 P HA -0.135 nan 4.420 nan 0.000 0.219 50 P C 1.333 178.783 177.300 0.250 0.000 1.146 50 P CA 1.469 64.746 63.100 0.295 0.000 0.808 50 P CB -0.223 31.640 31.700 0.272 0.000 0.779 51 H N -0.035 119.101 119.070 0.111 0.000 2.267 51 H HA 0.098 4.654 4.556 0.001 0.000 0.302 51 H C 0.986 176.159 175.328 -0.258 0.000 1.056 51 H CA 1.169 57.189 56.048 -0.047 0.000 1.269 51 H CB 0.274 30.022 29.762 -0.023 0.000 1.385 51 H HN -0.105 nan 8.280 nan 0.000 0.501 52 R N -0.880 119.350 120.500 -0.449 0.000 2.629 52 R HA 0.117 4.457 4.340 0.001 0.000 0.408 52 R C -0.543 175.556 176.300 -0.336 0.000 1.057 52 R CA 0.052 55.750 56.100 -0.670 0.000 1.119 52 R CB 0.611 30.576 30.300 -0.558 0.000 1.403 52 R HN 0.446 nan 8.270 nan 0.000 0.576 53 F N -1.162 118.843 119.950 0.092 0.000 2.884 53 F HA -0.294 4.234 4.527 0.000 0.000 0.294 53 F C 0.738 176.595 175.800 0.094 0.000 0.723 53 F CA -0.043 58.008 58.000 0.084 0.000 1.294 53 F CB -1.751 37.281 39.000 0.053 0.000 1.551 53 F HN 0.168 nan 8.300 nan 0.000 0.363 54 A N 1.252 124.248 122.820 0.293 0.000 2.406 54 A HA 0.451 4.771 4.320 0.001 0.000 0.243 54 A C -1.820 175.846 177.584 0.137 0.000 1.082 54 A CA -0.809 51.341 52.037 0.188 0.000 0.786 54 A CB -0.088 19.044 19.000 0.220 0.000 1.029 54 A HN 0.041 nan 8.150 nan 0.000 0.495 55 P HA 0.174 nan 4.420 nan 0.000 0.280 55 P C 0.446 177.776 177.300 0.049 0.000 1.300 55 P CA -0.030 63.098 63.100 0.048 0.000 0.785 55 P CB 0.615 32.325 31.700 0.017 0.000 0.874 56 L N 2.875 124.126 121.223 0.046 0.000 2.191 56 L HA -0.179 4.161 4.340 0.001 0.000 0.212 56 L C 2.531 179.408 176.870 0.013 0.000 1.103 56 L CA 1.885 56.748 54.840 0.038 0.000 0.769 56 L CB -0.877 41.175 42.059 -0.011 0.000 0.908 56 L HN 0.377 nan 8.230 nan 0.000 0.438 57 S N -1.520 114.187 115.700 0.011 0.000 2.469 57 S HA -0.166 4.304 4.470 0.001 0.000 0.238 57 S C 1.276 175.872 174.600 -0.007 0.000 0.998 57 S CA 1.143 59.344 58.200 0.002 0.000 0.957 57 S CB -0.298 62.907 63.200 0.008 0.000 0.764 57 S HN 0.374 nan 8.310 nan 0.000 0.514 58 D N 1.555 121.954 120.400 -0.002 0.000 2.339 58 D HA 0.296 4.936 4.640 0.001 0.000 0.217 58 D C 1.038 177.336 176.300 -0.004 0.000 1.050 58 D CA 0.342 54.337 54.000 -0.007 0.000 0.856 58 D CB 0.106 40.899 40.800 -0.012 0.000 0.922 58 D HN 0.533 nan 8.370 nan 0.000 0.518 59 G N 0.458 109.259 108.800 0.000 0.000 2.537 59 G HA2 0.595 4.555 3.960 0.001 0.000 0.297 59 G HA3 0.595 4.555 3.960 0.001 0.000 0.297 59 G C 0.152 175.037 174.900 -0.024 0.000 1.310 59 G CA -0.545 44.559 45.100 0.006 0.000 1.027 59 G HN 0.177 nan 8.290 nan 0.000 0.505 60 I N -3.059 117.499 120.570 -0.019 0.000 3.067 60 I HA 0.667 4.837 4.170 0.001 0.000 0.312 60 I C -1.185 174.902 176.117 -0.049 0.000 1.073 60 I CA -1.276 60.002 61.300 -0.037 0.000 1.016 60 I CB 1.970 39.961 38.000 -0.015 0.000 1.227 60 I HN 0.164 nan 8.210 nan 0.000 0.456 61 L N 3.241 124.428 121.223 -0.059 0.000 2.326 61 L HA 0.473 4.813 4.340 0.001 0.000 0.278 61 L C -0.273 176.586 176.870 -0.018 0.000 1.092 61 L CA -0.168 54.641 54.840 -0.052 0.000 0.810 61 L CB 1.417 43.447 42.059 -0.049 0.000 1.153 61 L HN 0.395 nan 8.230 nan 0.000 0.439 62 V N 4.626 124.542 119.914 0.003 0.000 2.409 62 V HA 0.371 4.492 4.120 0.001 0.000 0.290 62 V C -0.221 175.857 176.094 -0.028 0.000 1.017 62 V CA -0.826 61.474 62.300 0.001 0.000 0.841 62 V CB 1.215 33.053 31.823 0.026 0.000 1.003 62 V HN 0.866 nan 8.190 nan 0.000 0.426 63 N N 4.048 122.701 118.700 -0.078 0.000 2.754 63 N HA -0.209 4.531 4.740 0.001 0.000 0.248 63 N C 1.165 176.457 175.510 -0.363 0.000 1.093 63 N CA 1.325 54.278 53.050 -0.161 0.000 0.699 63 N CB -1.133 37.287 38.487 -0.111 0.000 1.016 63 N HN 1.522 nan 8.380 nan 0.000 0.552 64 G N -1.266 107.406 108.800 -0.214 0.000 2.184 64 G HA2 -0.339 3.622 3.960 0.001 0.000 0.264 64 G HA3 -0.339 3.622 3.960 0.001 0.000 0.264 64 G C -0.170 174.649 174.900 -0.134 0.000 0.975 64 G CA 0.916 45.906 45.100 -0.183 0.000 0.642 64 G HN 0.796 nan 8.290 nan 0.000 0.536 65 H N -1.127 117.983 119.070 0.066 0.000 2.457 65 H HA 0.563 5.119 4.556 0.001 0.000 0.335 65 H C -0.039 175.308 175.328 0.031 0.000 1.115 65 H CA -1.183 54.917 56.048 0.087 0.000 1.219 65 H CB 1.949 31.752 29.762 0.068 0.000 1.471 65 H HN 0.165 nan 8.280 nan 0.000 0.491 66 L N 3.035 124.346 121.223 0.147 0.000 2.418 66 L HA 0.077 4.417 4.340 0.001 0.000 0.274 66 L C -0.005 176.968 176.870 0.173 0.000 1.135 66 L CA 0.227 55.059 54.840 -0.013 0.000 0.870 66 L CB 0.546 42.482 42.059 -0.205 0.000 1.154 66 L HN 0.654 nan 8.230 nan 0.000 0.462 67 Q N 5.367 125.232 119.800 0.109 0.000 2.303 67 Q HA 0.214 4.555 4.340 0.001 0.000 0.257 67 Q C -0.671 175.432 176.000 0.172 0.000 0.941 67 Q CA -0.675 55.217 55.803 0.148 0.000 0.931 67 Q CB 1.119 29.914 28.738 0.095 0.000 1.215 67 Q HN 0.884 nan 8.270 nan 0.000 0.437 68 C N 7.247 126.708 119.300 0.269 0.000 2.634 68 C HA 0.178 4.638 4.460 0.001 0.000 0.418 68 C C -0.881 174.226 174.990 0.195 0.000 1.373 68 C CA -1.268 57.911 59.018 0.268 0.000 1.756 68 C CB 0.186 28.159 27.740 0.388 0.000 2.589 68 C HN 0.778 nan 8.230 nan 0.000 0.602 69 P HA -0.098 nan 4.420 nan 0.000 0.233 69 P C 1.015 178.392 177.300 0.128 0.000 1.167 69 P CA 1.431 64.591 63.100 0.099 0.000 0.770 69 P CB -0.077 31.649 31.700 0.042 0.000 0.837 70 Y N 0.480 120.779 120.300 -0.001 0.000 2.190 70 Y HA -0.069 4.482 4.550 0.001 0.000 0.290 70 Y C 1.500 177.194 175.900 -0.344 0.000 1.115 70 Y CA 0.920 58.913 58.100 -0.178 0.000 1.107 70 Y CB 0.153 38.545 38.460 -0.113 0.000 1.033 70 Y HN 0.027 nan 8.280 nan 0.000 0.502 71 H N -1.397 117.830 119.070 0.262 0.000 2.785 71 H HA 0.289 4.846 4.556 0.001 0.000 0.268 71 H C 0.964 176.446 175.328 0.256 0.000 1.153 71 H CA 0.443 56.606 56.048 0.192 0.000 1.111 71 H CB 1.035 30.828 29.762 0.051 0.000 1.633 71 H HN 0.532 nan 8.280 nan 0.000 0.576 72 G N 0.825 109.777 108.800 0.253 0.000 2.179 72 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 72 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 72 G C 0.212 175.165 174.900 0.087 0.000 0.977 72 G CA -0.044 45.148 45.100 0.153 0.000 0.641 72 G HN 0.295 nan 8.290 nan 0.000 0.533 73 L N 0.504 121.782 121.223 0.091 0.000 2.506 73 L HA 0.330 4.670 4.340 0.001 0.000 0.281 73 L C 0.745 177.492 176.870 -0.204 0.000 1.228 73 L CA 0.583 55.349 54.840 -0.124 0.000 0.850 73 L CB 0.355 42.337 42.059 -0.127 0.000 1.110 73 L HN 0.307 nan 8.230 nan 0.000 0.496 74 E N 2.313 122.267 120.200 -0.409 0.000 2.212 74 E HA 0.580 4.931 4.350 0.001 0.000 0.268 74 E C -1.497 174.747 176.600 -0.593 0.000 0.902 74 E CA -0.575 55.666 56.400 -0.265 0.000 0.779 74 E CB 2.080 31.763 29.700 -0.030 0.000 1.172 74 E HN 0.200 nan 8.360 nan 0.000 0.409 75 F N 0.901 120.886 119.950 0.058 0.000 2.577 75 F HA 0.263 4.790 4.527 0.000 0.000 0.318 75 F C 0.166 176.022 175.800 0.094 0.000 1.065 75 F CA -1.112 56.919 58.000 0.051 0.000 0.929 75 F CB 1.353 40.413 39.000 0.100 0.000 1.237 75 F HN 0.392 nan 8.300 nan 0.000 0.468 76 D N -0.194 120.352 120.400 0.244 0.000 2.478 76 D HA 0.371 5.011 4.640 0.001 0.000 0.263 76 D C 1.339 177.828 176.300 0.315 0.000 1.153 76 D CA -0.611 53.562 54.000 0.288 0.000 1.038 76 D CB 0.541 41.435 40.800 0.155 0.000 1.120 76 D HN 0.616 nan 8.370 nan 0.000 0.564 77 G N -1.263 107.699 108.800 0.270 0.000 2.479 77 G HA2 -0.089 3.872 3.960 0.001 0.000 0.220 77 G HA3 -0.089 3.872 3.960 0.001 0.000 0.220 77 G C 1.242 176.219 174.900 0.129 0.000 1.115 77 G CA 0.534 45.736 45.100 0.171 0.000 0.757 77 G HN 0.632 nan 8.290 nan 0.000 0.560 78 G N -0.889 107.989 108.800 0.130 0.000 2.985 78 G HA2 0.378 4.339 3.960 0.001 0.000 0.209 78 G HA3 0.378 4.339 3.960 0.001 0.000 0.209 78 G C 1.234 176.196 174.900 0.103 0.000 1.165 78 G CA 0.505 45.662 45.100 0.095 0.000 0.776 78 G HN 1.347 nan 8.290 nan 0.000 0.541 79 G N -0.885 108.010 108.800 0.159 0.000 2.175 79 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 79 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 79 G C 0.309 175.366 174.900 0.261 0.000 0.982 79 G CA 0.321 45.520 45.100 0.166 0.000 0.641 79 G HN 0.716 nan 8.290 nan 0.000 0.527 80 Q N 0.418 120.342 119.800 0.207 0.000 2.297 80 Q HA 0.429 4.769 4.340 0.001 0.000 0.267 80 Q C 0.765 176.858 176.000 0.155 0.000 1.006 80 Q CA -0.230 55.668 55.803 0.158 0.000 0.896 80 Q CB 0.532 29.315 28.738 0.075 0.000 1.186 80 Q HN 0.538 nan 8.270 nan 0.000 0.392 81 C N 5.167 124.517 119.300 0.084 0.000 2.627 81 C HA 0.244 4.705 4.460 0.001 0.000 0.404 81 C C 1.398 176.273 174.990 -0.191 0.000 1.340 81 C CA -0.168 58.718 59.018 -0.221 0.000 1.758 81 C CB -0.884 26.719 27.740 -0.227 0.000 2.501 81 C HN 0.808 nan 8.230 nan 0.000 0.588 82 V N 3.497 123.254 119.914 -0.263 0.000 3.578 82 V HA 0.398 4.518 4.120 0.001 0.000 0.290 82 V C 0.518 176.555 176.094 -0.094 0.000 1.376 82 V CA 0.478 62.656 62.300 -0.204 0.000 1.083 82 V CB -1.039 30.557 31.823 -0.379 0.000 0.911 82 V HN 0.949 nan 8.190 nan 0.000 0.433 83 H N 1.210 120.124 119.070 -0.261 0.000 3.137 83 H HA 0.413 4.969 4.556 0.001 0.000 0.336 83 H C -1.961 173.237 175.328 -0.216 0.000 1.055 83 H CA -0.322 55.608 56.048 -0.197 0.000 1.349 83 H CB 2.045 31.715 29.762 -0.152 0.000 1.939 83 H HN 0.316 nan 8.280 nan 0.000 0.487 84 N N 6.459 124.743 118.700 -0.694 0.000 2.531 84 N HA 0.198 4.938 4.740 0.001 0.000 0.268 84 N C -2.232 172.808 175.510 -0.783 0.000 1.023 84 N CA -2.169 50.541 53.050 -0.566 0.000 0.896 84 N CB 1.917 40.223 38.487 -0.300 0.000 1.233 84 N HN 0.369 nan 8.380 nan 0.000 0.512 85 P HA 0.028 nan 4.420 nan 0.000 0.247 85 P C -0.696 176.211 177.300 -0.655 0.000 1.225 85 P CA 0.518 63.190 63.100 -0.715 0.000 0.768 85 P CB -0.042 31.344 31.700 -0.525 0.000 1.020 86 H N -0.306 118.645 119.070 -0.199 0.000 2.472 86 H HA 0.412 4.968 4.556 0.001 0.000 0.338 86 H C 1.503 176.755 175.328 -0.127 0.000 1.133 86 H CA 0.235 56.196 56.048 -0.145 0.000 1.216 86 H CB 1.371 31.030 29.762 -0.171 0.000 1.497 86 H HN 0.088 nan 8.280 nan 0.000 0.500 87 G N 3.046 111.862 108.800 0.026 0.000 2.611 87 G HA2 -0.452 3.509 3.960 0.001 0.000 0.301 87 G HA3 -0.452 3.509 3.960 0.001 0.000 0.301 87 G C 0.964 175.844 174.900 -0.033 0.000 1.233 87 G CA 0.845 45.938 45.100 -0.010 0.000 0.993 87 G HN 0.773 nan 8.290 nan 0.000 0.553 88 N N 2.023 120.701 118.700 -0.037 0.000 2.571 88 N HA 0.358 5.098 4.740 0.001 0.000 0.189 88 N C 1.807 177.283 175.510 -0.056 0.000 1.154 88 N CA 1.631 54.657 53.050 -0.039 0.000 0.907 88 N CB -0.301 38.167 38.487 -0.033 0.000 0.977 88 N HN 2.318 nan 8.380 nan 0.000 0.449 89 G N -1.221 107.529 108.800 -0.083 0.000 2.203 89 G HA2 -0.256 3.704 3.960 0.001 0.000 0.263 89 G HA3 -0.256 3.704 3.960 0.001 0.000 0.263 89 G C 0.301 175.135 174.900 -0.111 0.000 1.012 89 G CA 0.291 45.312 45.100 -0.132 0.000 0.749 89 G HN 0.860 nan 8.290 nan 0.000 0.512 90 A N -0.356 122.416 122.820 -0.081 0.000 2.483 90 A HA 0.645 4.966 4.320 0.001 0.000 0.238 90 A C 0.946 178.483 177.584 -0.078 0.000 1.070 90 A CA 0.358 52.355 52.037 -0.065 0.000 0.770 90 A CB 0.255 19.226 19.000 -0.049 0.000 1.008 90 A HN 0.581 nan 8.150 nan 0.000 0.497 91 R N 2.246 122.708 120.500 -0.063 0.000 2.564 91 R HA 0.266 4.606 4.340 0.001 0.000 0.282 91 R C -2.550 173.729 176.300 -0.034 0.000 1.573 91 R CA -1.255 54.807 56.100 -0.064 0.000 1.588 91 R CB 0.710 30.965 30.300 -0.075 0.000 1.154 91 R HN 0.665 nan 8.270 nan 0.000 0.606 92 P HA 0.072 nan 4.420 nan 0.000 0.272 92 P C 0.550 177.856 177.300 0.009 0.000 1.240 92 P CA -0.150 62.945 63.100 -0.007 0.000 0.791 92 P CB 0.999 32.695 31.700 -0.007 0.000 0.978 93 A N 1.720 124.550 122.820 0.016 0.000 2.024 93 A HA -0.181 4.139 4.320 0.001 0.000 0.220 93 A C 2.142 179.755 177.584 0.047 0.000 1.164 93 A CA 2.071 54.126 52.037 0.030 0.000 0.643 93 A CB -1.572 17.443 19.000 0.024 0.000 0.806 93 A HN 0.689 nan 8.150 nan 0.000 0.451 94 S N -0.362 115.365 115.700 0.044 0.000 2.500 94 S HA 0.018 4.488 4.470 0.001 0.000 0.239 94 S C 1.364 176.020 174.600 0.093 0.000 0.989 94 S CA 1.143 59.380 58.200 0.062 0.000 0.951 94 S CB -0.498 62.732 63.200 0.049 0.000 0.759 94 S HN 0.496 nan 8.310 nan 0.000 0.523 95 L N 0.761 122.040 121.223 0.092 0.000 2.592 95 L HA 0.241 4.582 4.340 0.001 0.000 0.227 95 L C 0.105 177.132 176.870 0.262 0.000 1.127 95 L CA -0.252 54.675 54.840 0.145 0.000 0.884 95 L CB -0.453 41.640 42.059 0.057 0.000 1.065 95 L HN 0.221 nan 8.230 nan 0.000 0.457 96 N N 0.492 119.312 118.700 0.199 0.000 2.530 96 N HA 0.180 4.920 4.740 0.001 0.000 0.277 96 N C -0.452 175.173 175.510 0.192 0.000 1.168 96 N CA 0.026 53.219 53.050 0.238 0.000 0.979 96 N CB 2.612 41.179 38.487 0.134 0.000 1.141 96 N HN -0.205 nan 8.380 nan 0.000 0.459 97 V N 1.329 121.327 119.914 0.140 0.000 2.732 97 V HA 0.339 4.460 4.120 0.001 0.000 0.310 97 V C 0.325 176.408 176.094 -0.018 0.000 1.053 97 V CA -1.038 61.251 62.300 -0.018 0.000 0.957 97 V CB 1.595 33.245 31.823 -0.288 0.000 1.018 97 V HN 0.672 nan 8.190 nan 0.000 0.452 98 R N 3.308 123.781 120.500 -0.045 0.000 2.522 98 R HA 0.245 4.585 4.340 0.001 0.000 0.284 98 R C -0.257 175.962 176.300 -0.134 0.000 1.032 98 R CA 0.441 56.460 56.100 -0.134 0.000 1.049 98 R CB 0.452 30.623 30.300 -0.214 0.000 0.956 98 R HN 0.780 nan 8.270 nan 0.000 0.422 99 S N 3.936 119.533 115.700 -0.173 0.000 2.482 99 S HA 0.503 4.974 4.470 0.001 0.000 0.303 99 S C -1.141 173.357 174.600 -0.169 0.000 1.091 99 S CA -0.725 57.447 58.200 -0.047 0.000 1.057 99 S CB 0.529 63.743 63.200 0.023 0.000 1.031 99 S HN 0.432 nan 8.310 nan 0.000 0.485 100 F N 3.929 123.909 119.950 0.050 0.000 2.399 100 F HA 0.463 4.990 4.527 0.001 0.000 0.334 100 F C -1.964 173.895 175.800 0.098 0.000 1.097 100 F CA -2.155 55.889 58.000 0.072 0.000 1.076 100 F CB 0.764 39.805 39.000 0.069 0.000 1.162 100 F HN 0.377 nan 8.300 nan 0.000 0.495 101 P HA 0.114 nan 4.420 nan 0.000 0.267 101 P C -1.040 176.505 177.300 0.409 0.000 1.209 101 P CA 0.122 63.374 63.100 0.254 0.000 0.763 101 P CB 0.892 32.666 31.700 0.124 0.000 0.816 102 V N 5.055 125.188 119.914 0.366 0.000 2.760 102 V HA 0.601 4.721 4.120 0.001 0.000 0.309 102 V C -1.285 174.968 176.094 0.266 0.000 1.077 102 V CA -0.750 61.767 62.300 0.363 0.000 0.910 102 V CB 2.476 34.416 31.823 0.195 0.000 1.008 102 V HN 0.155 nan 8.190 nan 0.000 0.424 103 V N 5.617 125.668 119.914 0.228 0.000 2.623 103 V HA 0.484 4.604 4.120 0.001 0.000 0.304 103 V C -0.379 175.765 176.094 0.084 0.000 1.054 103 V CA -0.562 61.769 62.300 0.051 0.000 0.882 103 V CB 1.823 33.522 31.823 -0.206 0.000 1.002 103 V HN 0.997 nan 8.190 nan 0.000 0.424 104 E N 5.324 125.548 120.200 0.039 0.000 2.081 104 E HA 0.612 4.963 4.350 0.001 0.000 0.281 104 E C -0.389 176.234 176.600 0.038 0.000 0.986 104 E CA -0.516 55.904 56.400 0.034 0.000 0.796 104 E CB 0.870 30.567 29.700 -0.005 0.000 1.085 104 E HN 0.634 nan 8.360 nan 0.000 0.398 105 R N 3.782 124.344 120.500 0.103 0.000 2.604 105 R HA 0.145 4.486 4.340 0.001 0.000 0.270 105 R C -1.140 175.241 176.300 0.135 0.000 1.052 105 R CA -0.386 55.763 56.100 0.082 0.000 0.902 105 R CB 1.001 31.310 30.300 0.015 0.000 1.233 105 R HN 0.555 nan 8.270 nan 0.000 0.455 106 D N 2.700 123.150 120.400 0.083 0.000 2.708 106 D HA -0.237 4.403 4.640 0.001 0.000 0.236 106 D C 0.042 176.366 176.300 0.039 0.000 1.146 106 D CA 1.524 55.579 54.000 0.092 0.000 0.662 106 D CB -1.128 39.784 40.800 0.187 0.000 1.059 106 D HN 1.021 nan 8.370 nan 0.000 0.428 107 A N -1.253 121.566 122.820 -0.002 0.000 2.822 107 A HA -0.177 4.143 4.320 0.001 0.000 0.287 107 A C 0.158 177.663 177.584 -0.131 0.000 1.479 107 A CA 1.394 53.400 52.037 -0.052 0.000 0.779 107 A CB -1.652 17.324 19.000 -0.040 0.000 1.022 107 A HN 0.517 nan 8.150 nan 0.000 0.532 108 L N -0.794 120.332 121.223 -0.162 0.000 2.434 108 L HA 0.606 4.947 4.340 0.001 0.000 0.260 108 L C -0.324 176.331 176.870 -0.359 0.000 0.983 108 L CA -1.107 53.497 54.840 -0.394 0.000 0.820 108 L CB 1.914 43.591 42.059 -0.637 0.000 1.361 108 L HN 0.190 nan 8.230 nan 0.000 0.410 109 I N 1.306 121.599 120.570 -0.461 0.000 2.307 109 I HA 0.209 4.380 4.170 0.001 0.000 0.287 109 I C -0.776 175.165 176.117 -0.294 0.000 1.054 109 I CA -0.408 60.733 61.300 -0.265 0.000 1.218 109 I CB 0.448 38.320 38.000 -0.213 0.000 1.398 109 I HN 0.491 nan 8.210 nan 0.000 0.475 110 W N 7.202 128.468 121.300 -0.056 0.000 2.365 110 W HA 0.618 5.278 4.660 0.001 0.000 0.316 110 W C 0.128 176.847 176.519 0.334 0.000 1.164 110 W CA -0.273 57.128 57.345 0.094 0.000 1.204 110 W CB 1.185 30.653 29.460 0.014 0.000 1.213 110 W HN 0.220 nan 8.180 nan 0.000 0.539 111 I N 2.385 123.352 120.570 0.662 0.000 2.730 111 I HA 0.284 4.454 4.170 0.001 0.000 0.298 111 I C -1.028 175.354 176.117 0.442 0.000 1.089 111 I CA -1.149 60.462 61.300 0.518 0.000 1.041 111 I CB 2.359 40.477 38.000 0.197 0.000 1.235 111 I HN 0.412 nan 8.210 nan 0.000 0.423 112 W N 7.935 129.217 121.300 -0.030 0.000 2.296 112 W HA 0.375 5.036 4.660 0.001 0.000 0.316 112 W C -2.266 174.264 176.519 0.019 0.000 1.022 112 W CA -2.018 55.132 57.345 -0.325 0.000 1.324 112 W CB 1.762 30.692 29.460 -0.883 0.000 1.227 112 W HN 0.313 nan 8.180 nan 0.000 0.409 113 P HA 0.067 nan 4.420 nan 0.000 0.249 113 P C 0.719 178.060 177.300 0.068 0.000 1.241 113 P CA 0.542 63.680 63.100 0.063 0.000 0.781 113 P CB 0.759 32.372 31.700 -0.146 0.000 1.088 114 G N 0.058 108.787 108.800 -0.119 0.000 2.940 114 G HA2 0.111 4.072 3.960 0.001 0.000 0.164 114 G HA3 0.111 4.072 3.960 0.001 0.000 0.164 114 G C -0.792 174.289 174.900 0.301 0.000 1.326 114 G CA -0.217 44.916 45.100 0.056 0.000 1.020 114 G HN -0.032 nan 8.290 nan 0.000 0.586 115 D N 1.512 122.108 120.400 0.327 0.000 2.368 115 D HA 0.092 4.733 4.640 0.001 0.000 0.268 115 D C -0.750 175.643 176.300 0.155 0.000 1.298 115 D CA -1.628 52.489 54.000 0.194 0.000 0.938 115 D CB 1.360 42.245 40.800 0.143 0.000 1.101 115 D HN -0.024 nan 8.370 nan 0.000 0.509 116 P HA -0.197 nan 4.420 nan 0.000 0.220 116 P C 0.963 178.169 177.300 -0.156 0.000 1.144 116 P CA 0.927 63.991 63.100 -0.060 0.000 0.800 116 P CB 0.207 31.869 31.700 -0.064 0.000 0.772 117 A N -0.256 122.502 122.820 -0.104 0.000 2.066 117 A HA -0.028 4.293 4.320 0.001 0.000 0.218 117 A C 2.234 179.715 177.584 -0.171 0.000 1.157 117 A CA 0.879 52.851 52.037 -0.108 0.000 0.670 117 A CB -1.179 17.788 19.000 -0.056 0.000 0.804 117 A HN 0.204 nan 8.150 nan 0.000 0.453 118 L N -0.612 120.470 121.223 -0.235 0.000 2.607 118 L HA 0.224 4.564 4.340 0.001 0.000 0.228 118 L C 1.237 177.632 176.870 -0.792 0.000 1.123 118 L CA -0.099 54.549 54.840 -0.320 0.000 0.890 118 L CB -0.300 41.700 42.059 -0.097 0.000 1.103 118 L HN 0.315 nan 8.230 nan 0.000 0.468 119 A N 1.172 123.319 122.820 -1.120 0.000 2.526 119 A HA 0.013 4.333 4.320 0.001 0.000 0.267 119 A C -0.251 176.990 177.584 -0.572 0.000 1.095 119 A CA 0.272 51.396 52.037 -1.523 0.000 0.775 119 A CB -0.308 18.099 19.000 -0.988 0.000 1.036 119 A HN 0.221 nan 8.150 nan 0.000 0.510 120 D N 3.869 124.033 120.400 -0.393 0.000 2.460 120 D HA 0.436 5.076 4.640 0.001 0.000 0.232 120 D C -1.888 174.566 176.300 0.256 0.000 1.079 120 D CA -2.114 51.883 54.000 -0.005 0.000 0.864 120 D CB 1.406 42.177 40.800 -0.048 0.000 1.048 120 D HN 0.133 nan 8.370 nan 0.000 0.523 121 P HA -0.068 nan 4.420 nan 0.000 0.218 121 P C 1.309 178.461 177.300 -0.247 0.000 1.146 121 P CA 1.043 64.024 63.100 -0.199 0.000 0.820 121 P CB 0.290 31.894 31.700 -0.160 0.000 0.778 122 G N -0.555 108.180 108.800 -0.109 0.000 2.598 122 G HA2 -0.088 3.872 3.960 0.001 0.000 0.215 122 G HA3 -0.088 3.872 3.960 0.001 0.000 0.215 122 G C 1.346 176.187 174.900 -0.098 0.000 1.131 122 G CA 0.609 45.644 45.100 -0.109 0.000 0.785 122 G HN 0.357 nan 8.290 nan 0.000 0.539 123 A N -0.037 122.765 122.820 -0.030 0.000 2.275 123 A HA 0.453 4.773 4.320 0.001 0.000 0.212 123 A C 0.903 178.429 177.584 -0.096 0.000 1.201 123 A CA -0.398 51.663 52.037 0.041 0.000 0.843 123 A CB -0.055 19.104 19.000 0.265 0.000 0.873 123 A HN 0.307 nan 8.150 nan 0.000 0.492 124 I N 1.902 122.211 120.570 -0.436 0.000 2.533 124 I HA 0.104 4.275 4.170 0.001 0.000 0.284 124 I C -2.059 173.728 176.117 -0.549 0.000 1.109 124 I CA -1.662 59.152 61.300 -0.810 0.000 1.412 124 I CB 0.744 37.994 38.000 -1.250 0.000 1.396 124 I HN 0.089 nan 8.210 nan 0.000 0.543 125 P HA -0.071 nan 4.420 nan 0.000 0.267 125 P C -0.758 176.523 177.300 -0.032 0.000 1.201 125 P CA -0.038 62.972 63.100 -0.150 0.000 0.775 125 P CB 0.374 32.152 31.700 0.129 0.000 0.854 126 D N 1.525 121.876 120.400 -0.081 0.000 2.347 126 D HA 0.183 4.823 4.640 0.001 0.000 0.235 126 D C -0.983 175.215 176.300 -0.171 0.000 1.149 126 D CA -0.117 53.835 54.000 -0.080 0.000 0.850 126 D CB -0.357 40.364 40.800 -0.131 0.000 1.061 126 D HN 0.126 nan 8.370 nan 0.000 0.487 127 F N 2.132 122.093 119.950 0.019 0.000 2.879 127 F HA 0.337 4.865 4.527 0.001 0.000 0.354 127 F C 1.852 177.654 175.800 0.003 0.000 1.291 127 F CA -0.709 57.316 58.000 0.043 0.000 1.238 127 F CB 1.056 40.131 39.000 0.125 0.000 1.005 127 F HN 0.547 nan 8.300 nan 0.000 0.508 128 G N 0.149 108.986 108.800 0.062 0.000 2.475 128 G HA2 -0.353 3.607 3.960 0.001 0.000 0.220 128 G HA3 -0.353 3.607 3.960 0.001 0.000 0.220 128 G C 1.857 176.757 174.900 0.001 0.000 1.125 128 G CA 1.358 46.476 45.100 0.030 0.000 0.755 128 G HN 0.640 nan 8.290 nan 0.000 0.565 129 C N 0.111 119.365 119.300 -0.077 0.000 2.411 129 C HA 0.069 4.530 4.460 0.001 0.000 0.279 129 C C 2.647 177.566 174.990 -0.118 0.000 1.288 129 C CA 0.673 59.546 59.018 -0.242 0.000 1.764 129 C CB -1.189 26.230 27.740 -0.536 0.000 1.974 129 C HN 0.451 nan 8.230 nan 0.000 0.498 130 R N 1.315 121.813 120.500 -0.003 0.000 2.193 130 R HA -0.020 4.321 4.340 0.001 0.000 0.229 130 R C 1.734 178.056 176.300 0.037 0.000 1.110 130 R CA 1.754 57.875 56.100 0.034 0.000 0.988 130 R CB -0.206 30.138 30.300 0.072 0.000 0.871 130 R HN 0.741 nan 8.270 nan 0.000 0.458 131 V N -2.818 117.121 119.914 0.042 0.000 3.276 131 V HA 0.187 4.307 4.120 0.001 0.000 0.319 131 V C -0.149 175.979 176.094 0.057 0.000 1.427 131 V CA -0.633 61.691 62.300 0.041 0.000 1.102 131 V CB 0.398 32.241 31.823 0.032 0.000 1.020 131 V HN -0.086 nan 8.190 nan 0.000 0.456 132 D N 3.307 123.759 120.400 0.087 0.000 2.317 132 D HA 0.266 4.906 4.640 0.001 0.000 0.252 132 D C -1.108 175.278 176.300 0.144 0.000 1.174 132 D CA -1.826 52.257 54.000 0.137 0.000 0.866 132 D CB 2.278 43.224 40.800 0.244 0.000 1.127 132 D HN 0.207 nan 8.370 nan 0.000 0.467 133 P HA -0.107 nan 4.420 nan 0.000 0.223 133 P C 0.768 178.087 177.300 0.032 0.000 1.144 133 P CA 0.539 63.669 63.100 0.050 0.000 0.783 133 P CB 0.266 31.982 31.700 0.027 0.000 0.771 134 A N -1.997 120.850 122.820 0.045 0.000 2.123 134 A HA 0.031 4.351 4.320 0.001 0.000 0.214 134 A C 0.594 178.065 177.584 -0.188 0.000 1.152 134 A CA 0.401 52.392 52.037 -0.076 0.000 0.728 134 A CB -0.695 18.241 19.000 -0.107 0.000 0.814 134 A HN 0.125 nan 8.150 nan 0.000 0.464 135 Y N -1.160 119.124 120.300 -0.025 0.000 2.457 135 Y HA 0.611 5.162 4.550 0.001 0.000 0.333 135 Y C 0.364 176.226 175.900 -0.064 0.000 1.119 135 Y CA -1.040 57.032 58.100 -0.048 0.000 1.143 135 Y CB 1.126 39.582 38.460 -0.007 0.000 1.230 135 Y HN 0.113 nan 8.280 nan 0.000 0.469 136 R N 1.108 121.643 120.500 0.058 0.000 2.295 136 R HA 0.490 4.831 4.340 0.001 0.000 0.324 136 R C -1.500 174.801 176.300 0.002 0.000 0.968 136 R CA -0.395 55.695 56.100 -0.016 0.000 0.837 136 R CB 0.621 30.854 30.300 -0.112 0.000 1.133 136 R HN 0.649 nan 8.270 nan 0.000 0.450 137 T N 4.720 119.283 114.554 0.015 0.000 2.792 137 T HA 0.566 4.917 4.350 0.001 0.000 0.280 137 T C -0.905 173.799 174.700 0.007 0.000 0.990 137 T CA -0.497 61.613 62.100 0.017 0.000 0.960 137 T CB 1.146 70.029 68.868 0.026 0.000 0.939 137 T HN 0.487 nan 8.240 nan 0.000 0.439 138 V N 0.351 120.276 119.914 0.019 0.000 2.925 138 V HA 1.104 5.224 4.120 0.001 0.000 0.311 138 V C -0.107 176.018 176.094 0.052 0.000 1.104 138 V CA -0.478 61.839 62.300 0.028 0.000 0.954 138 V CB 1.619 33.466 31.823 0.039 0.000 1.022 138 V HN 1.115 nan 8.190 nan 0.000 0.427 139 G N 0.609 109.417 108.800 0.014 0.000 2.428 139 G HA2 0.912 4.872 3.960 0.001 0.000 0.305 139 G HA3 0.912 4.872 3.960 0.001 0.000 0.305 139 G C -0.382 174.350 174.900 -0.280 0.000 1.260 139 G CA 0.318 45.380 45.100 -0.063 0.000 0.853 139 G HN 1.951 nan 8.290 nan 0.000 0.480 140 G N -2.022 106.223 108.800 -0.925 0.000 2.494 140 G HA2 0.616 4.577 3.960 0.001 0.000 0.308 140 G HA3 0.616 4.577 3.960 0.001 0.000 0.308 140 G C -2.225 172.113 174.900 -0.937 0.000 1.263 140 G CA -0.084 44.564 45.100 -0.753 0.000 0.840 140 G HN 1.520 nan 8.290 nan 0.000 0.479 141 Y N -0.056 119.943 120.300 -0.501 0.000 2.536 141 Y HA 0.728 5.279 4.550 0.000 0.000 0.347 141 Y C 0.036 175.910 175.900 -0.044 0.000 1.000 141 Y CA -0.203 57.709 58.100 -0.313 0.000 1.051 141 Y CB 2.309 40.658 38.460 -0.186 0.000 1.259 141 Y HN 1.025 nan 8.280 nan 0.000 0.468 142 G N 2.568 110.715 108.800 -1.088 0.000 2.706 142 G HA2 0.403 4.363 3.960 0.001 0.000 0.297 142 G HA3 0.403 4.363 3.960 0.001 0.000 0.297 142 G C -2.516 171.867 174.900 -0.862 0.000 1.403 142 G CA -0.836 43.850 45.100 -0.690 0.000 0.954 142 G HN 0.891 nan 8.290 nan 0.000 0.500 143 H N 0.140 118.929 119.070 -0.469 0.000 2.466 143 H HA 0.730 5.287 4.556 0.001 0.000 0.338 143 H C -0.860 174.405 175.328 -0.106 0.000 1.091 143 H CA -0.475 55.441 56.048 -0.220 0.000 1.207 143 H CB 1.817 31.576 29.762 -0.006 0.000 1.466 143 H HN 0.354 nan 8.280 nan 0.000 0.493 144 V N 4.364 123.887 119.914 -0.652 0.000 2.709 144 V HA 0.139 4.260 4.120 0.001 0.000 0.308 144 V C -0.399 175.451 176.094 -0.406 0.000 1.062 144 V CA -0.994 61.092 62.300 -0.356 0.000 0.901 144 V CB 2.055 33.781 31.823 -0.162 0.000 1.003 144 V HN 0.860 nan 8.190 nan 0.000 0.425 145 D N 3.217 123.509 120.400 -0.181 0.000 2.994 145 D HA 0.313 4.954 4.640 0.001 0.000 0.240 145 D C -0.117 176.145 176.300 -0.063 0.000 1.195 145 D CA 0.312 54.256 54.000 -0.093 0.000 0.957 145 D CB 0.477 41.275 40.800 -0.003 0.000 1.105 145 D HN 0.771 nan 8.370 nan 0.000 0.477 146 C N -0.571 118.681 119.300 -0.080 0.000 3.173 146 C HA 0.485 4.946 4.460 0.001 0.000 0.310 146 C C 0.059 175.045 174.990 -0.007 0.000 1.306 146 C CA -1.292 57.702 59.018 -0.040 0.000 1.426 146 C CB 1.688 29.398 27.740 -0.050 0.000 1.800 146 C HN 0.280 nan 8.230 nan 0.000 0.470 147 N N 0.964 119.676 118.700 0.021 0.000 2.454 147 N HA 0.007 4.748 4.740 0.001 0.000 0.260 147 N C 0.995 176.557 175.510 0.087 0.000 1.218 147 N CA 0.460 53.565 53.050 0.091 0.000 0.904 147 N CB 0.550 39.061 38.487 0.040 0.000 1.065 147 N HN 0.989 nan 8.380 nan 0.000 0.462 148 Y N 3.317 123.629 120.300 0.020 0.000 2.241 148 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 148 Y C 1.605 177.519 175.900 0.023 0.000 1.166 148 Y CA 1.156 59.265 58.100 0.015 0.000 1.203 148 Y CB -0.130 38.371 38.460 0.070 0.000 0.977 148 Y HN 0.464 nan 8.280 nan 0.000 0.529 149 K N 0.909 120.925 120.400 -0.639 0.000 2.209 149 K HA -0.086 4.234 4.320 0.001 0.000 0.204 149 K C 1.904 178.363 176.600 -0.235 0.000 1.048 149 K CA 1.504 57.478 56.287 -0.522 0.000 0.940 149 K CB -0.211 32.002 32.500 -0.478 0.000 0.729 149 K HN 0.440 nan 8.250 nan 0.000 0.451 150 L N 0.536 121.661 121.223 -0.163 0.000 2.093 150 L HA -0.151 4.189 4.340 0.001 0.000 0.208 150 L C 2.164 178.963 176.870 -0.118 0.000 1.085 150 L CA 0.995 55.763 54.840 -0.119 0.000 0.755 150 L CB -0.281 41.723 42.059 -0.091 0.000 0.904 150 L HN 0.194 nan 8.230 nan 0.000 0.435 151 L N -1.239 119.916 121.223 -0.113 0.000 2.179 151 L HA -0.117 4.223 4.340 0.001 0.000 0.208 151 L C 2.428 179.242 176.870 -0.093 0.000 1.096 151 L CA 0.360 55.121 54.840 -0.132 0.000 0.779 151 L CB -0.206 41.730 42.059 -0.206 0.000 0.922 151 L HN 0.048 nan 8.230 nan 0.000 0.443 152 V N -0.294 119.584 119.914 -0.059 0.000 2.358 152 V HA -0.269 3.851 4.120 0.001 0.000 0.246 152 V C 2.074 178.150 176.094 -0.030 0.000 1.047 152 V CA 1.741 64.045 62.300 0.007 0.000 1.035 152 V CB -0.432 31.398 31.823 0.012 0.000 0.658 152 V HN 0.426 nan 8.190 nan 0.000 0.452 153 D N -0.027 120.324 120.400 -0.080 0.000 2.117 153 D HA -0.183 4.457 4.640 0.001 0.000 0.197 153 D C 2.113 178.374 176.300 -0.064 0.000 0.987 153 D CA 1.351 55.304 54.000 -0.078 0.000 0.829 153 D CB -0.482 40.261 40.800 -0.094 0.000 0.961 153 D HN 0.470 nan 8.370 nan 0.000 0.460 154 N N 0.853 119.485 118.700 -0.113 0.000 2.043 154 N HA -0.148 4.592 4.740 0.001 0.000 0.193 154 N C 2.066 177.542 175.510 -0.057 0.000 1.037 154 N CA 0.871 53.786 53.050 -0.225 0.000 0.851 154 N CB -0.172 38.145 38.487 -0.284 0.000 1.027 154 N HN 0.167 nan 8.380 nan 0.000 0.422 155 L N 0.407 121.654 121.223 0.041 0.000 2.141 155 L HA -0.034 4.306 4.340 0.001 0.000 0.209 155 L C 2.218 179.187 176.870 0.166 0.000 1.094 155 L CA 0.528 55.455 54.840 0.146 0.000 0.763 155 L CB -0.197 41.936 42.059 0.124 0.000 0.908 155 L HN 0.214 nan 8.230 nan 0.000 0.437 156 M N -0.966 118.702 119.600 0.115 0.000 2.659 156 M HA 0.026 4.506 4.480 0.001 0.000 0.243 156 M C 0.092 176.460 176.300 0.114 0.000 1.111 156 M CA 0.707 56.069 55.300 0.103 0.000 1.070 156 M CB -0.853 31.764 32.600 0.028 0.000 1.525 156 M HN 0.040 nan 8.290 nan 0.000 0.517 157 D N 0.523 121.019 120.400 0.160 0.000 2.400 157 D HA 0.241 4.882 4.640 0.001 0.000 0.272 157 D C 0.255 176.753 176.300 0.329 0.000 1.220 157 D CA -0.228 53.889 54.000 0.194 0.000 0.897 157 D CB 0.411 41.307 40.800 0.161 0.000 1.134 157 D HN -0.022 nan 8.370 nan 0.000 0.507 158 L N 1.705 123.074 121.223 0.242 0.000 2.633 158 L HA 0.204 4.544 4.340 0.001 0.000 0.235 158 L C 2.450 179.361 176.870 0.069 0.000 1.163 158 L CA 0.977 55.911 54.840 0.158 0.000 0.859 158 L CB -0.270 41.876 42.059 0.145 0.000 0.973 158 L HN 0.476 nan 8.230 nan 0.000 0.451 159 G N -0.789 108.129 108.800 0.198 0.000 2.509 159 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 159 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 159 G C 1.459 176.492 174.900 0.221 0.000 1.124 159 G CA 0.608 45.889 45.100 0.302 0.000 0.776 159 G HN 0.674 nan 8.290 nan 0.000 0.547 160 H N -0.150 119.025 119.070 0.175 0.000 2.521 160 H HA 0.226 4.783 4.556 0.001 0.000 0.286 160 H C 2.298 177.641 175.328 0.026 0.000 1.034 160 H CA 0.863 56.980 56.048 0.115 0.000 1.278 160 H CB -0.377 29.409 29.762 0.040 0.000 1.386 160 H HN 0.268 nan 8.280 nan 0.000 0.567 161 A N 1.343 123.881 122.820 -0.471 0.000 1.972 161 A HA -0.227 4.094 4.320 0.001 0.000 0.219 161 A C 2.460 179.943 177.584 -0.168 0.000 1.169 161 A CA 1.539 53.443 52.037 -0.222 0.000 0.635 161 A CB -0.560 18.439 19.000 -0.001 0.000 0.810 161 A HN 0.472 nan 8.150 nan 0.000 0.446 162 Q N -1.406 118.201 119.800 -0.322 0.000 2.248 162 Q HA -0.191 4.149 4.340 0.001 0.000 0.208 162 Q C 1.201 176.688 176.000 -0.855 0.000 0.984 162 Q CA 2.251 57.619 55.803 -0.726 0.000 0.875 162 Q CB -0.388 27.467 28.738 -1.472 0.000 0.910 162 Q HN 0.801 nan 8.270 nan 0.000 0.433 163 Y N -2.920 117.253 120.300 -0.211 0.000 2.569 163 Y HA 0.143 4.693 4.550 0.001 0.000 0.278 163 Y C 2.029 177.852 175.900 -0.129 0.000 1.130 163 Y CA 0.348 58.357 58.100 -0.152 0.000 1.280 163 Y CB -0.105 38.279 38.460 -0.128 0.000 1.379 163 Y HN -0.155 nan 8.280 nan 0.000 0.508 164 V N 0.356 120.261 119.914 -0.015 0.000 2.392 164 V HA -0.264 3.856 4.120 0.001 0.000 0.249 164 V C 0.990 176.955 176.094 -0.215 0.000 1.059 164 V CA 2.004 64.204 62.300 -0.167 0.000 1.051 164 V CB -0.601 31.053 31.823 -0.281 0.000 0.658 164 V HN 0.511 nan 8.190 nan 0.000 0.455 165 H N -0.974 118.108 119.070 0.020 0.000 2.487 165 H HA 0.298 4.855 4.556 0.001 0.000 0.290 165 H C 1.830 177.166 175.328 0.013 0.000 1.081 165 H CA -0.246 55.811 56.048 0.015 0.000 1.116 165 H CB -0.223 29.592 29.762 0.089 0.000 1.560 165 H HN 0.363 nan 8.280 nan 0.000 0.548 166 R N 1.454 121.970 120.500 0.026 0.000 2.224 166 R HA -0.305 4.035 4.340 0.001 0.000 0.251 166 R C 2.060 178.352 176.300 -0.013 0.000 1.123 166 R CA 2.299 58.370 56.100 -0.048 0.000 0.944 166 R CB -0.181 30.090 30.300 -0.048 0.000 0.910 166 R HN 0.337 nan 8.270 nan 0.000 0.440 167 A N -0.405 122.430 122.820 0.025 0.000 2.024 167 A HA -0.181 4.139 4.320 0.001 0.000 0.220 167 A C 1.574 179.182 177.584 0.040 0.000 1.164 167 A CA 2.015 54.067 52.037 0.024 0.000 0.643 167 A CB -0.439 18.580 19.000 0.031 0.000 0.806 167 A HN 0.671 nan 8.150 nan 0.000 0.451 168 N N -1.561 117.200 118.700 0.100 0.000 2.463 168 N HA 0.296 5.036 4.740 0.001 0.000 0.183 168 N C 1.348 176.873 175.510 0.026 0.000 1.064 168 N CA 0.670 53.785 53.050 0.107 0.000 0.879 168 N CB 0.175 38.842 38.487 0.300 0.000 1.148 168 N HN 0.382 nan 8.380 nan 0.000 0.451 169 A N 0.192 123.053 122.820 0.068 0.000 2.382 169 A HA 0.112 4.433 4.320 0.001 0.000 0.228 169 A C 0.663 178.192 177.584 -0.092 0.000 1.217 169 A CA -0.262 51.759 52.037 -0.026 0.000 0.923 169 A CB 0.065 19.109 19.000 0.073 0.000 0.979 169 A HN 0.207 nan 8.150 nan 0.000 0.515 170 Q N 0.964 120.695 119.800 -0.115 0.000 2.286 170 Q HA 0.230 4.570 4.340 0.001 0.000 0.290 170 Q C -0.321 175.599 176.000 -0.134 0.000 1.049 170 Q CA 0.721 56.413 55.803 -0.186 0.000 0.923 170 Q CB 0.293 28.918 28.738 -0.189 0.000 1.183 170 Q HN 0.285 nan 8.270 nan 0.000 0.383 171 T N 1.775 116.256 114.554 -0.121 0.000 2.876 171 T HA 0.188 4.539 4.350 0.001 0.000 0.289 171 T C -0.115 174.569 174.700 -0.027 0.000 1.014 171 T CA -0.654 61.410 62.100 -0.060 0.000 0.986 171 T CB 0.952 69.806 68.868 -0.023 0.000 1.021 171 T HN 0.753 nan 8.240 nan 0.000 0.458 172 D N 2.563 122.947 120.400 -0.027 0.000 2.324 172 D HA 0.229 4.869 4.640 0.001 0.000 0.235 172 D C 1.035 177.341 176.300 0.010 0.000 1.095 172 D CA 0.092 54.086 54.000 -0.010 0.000 0.871 172 D CB -0.032 40.754 40.800 -0.023 0.000 0.906 172 D HN 0.457 nan 8.370 nan 0.000 0.522 173 A N -0.862 121.970 122.820 0.021 0.000 2.571 173 A HA 0.250 4.571 4.320 0.001 0.000 0.274 173 A C 1.067 178.672 177.584 0.036 0.000 1.196 173 A CA -0.578 51.462 52.037 0.006 0.000 0.957 173 A CB -0.745 18.231 19.000 -0.040 0.000 1.150 173 A HN 0.147 nan 8.150 nan 0.000 0.539 174 F N 2.557 122.466 119.950 -0.068 0.000 2.154 174 F HA -0.241 4.287 4.527 0.001 0.000 0.301 174 F C 1.975 177.757 175.800 -0.029 0.000 1.087 174 F CA 2.326 60.291 58.000 -0.058 0.000 1.274 174 F CB 0.202 39.157 39.000 -0.075 0.000 1.009 174 F HN 0.509 nan 8.300 nan 0.000 0.485 175 D N -0.344 120.090 120.400 0.056 0.000 2.378 175 D HA -0.153 4.488 4.640 0.001 0.000 0.227 175 D C 1.444 177.696 176.300 -0.080 0.000 1.012 175 D CA 0.587 54.577 54.000 -0.017 0.000 0.905 175 D CB -0.551 40.280 40.800 0.051 0.000 0.895 175 D HN 0.395 nan 8.370 nan 0.000 0.532 176 R N -0.448 119.993 120.500 -0.098 0.000 2.472 176 R HA 0.211 4.551 4.340 0.001 0.000 0.279 176 R C -0.019 176.203 176.300 -0.129 0.000 0.953 176 R CA -0.753 55.292 56.100 -0.093 0.000 1.088 176 R CB 0.381 30.641 30.300 -0.068 0.000 1.197 176 R HN -0.016 nan 8.270 nan 0.000 0.536 177 L N 2.118 123.216 121.223 -0.208 0.000 2.529 177 L HA -0.084 4.256 4.340 0.001 0.000 0.287 177 L C 0.294 177.081 176.870 -0.139 0.000 1.241 177 L CA 1.254 55.964 54.840 -0.217 0.000 0.857 177 L CB 0.156 41.987 42.059 -0.380 0.000 1.113 177 L HN 0.125 nan 8.230 nan 0.000 0.504 178 E N 3.188 123.333 120.200 -0.091 0.000 2.224 178 E HA 0.545 4.895 4.350 0.001 0.000 0.265 178 E C -0.857 175.736 176.600 -0.012 0.000 0.878 178 E CA -0.843 55.532 56.400 -0.042 0.000 0.759 178 E CB 2.370 32.060 29.700 -0.017 0.000 1.164 178 E HN 0.379 nan 8.360 nan 0.000 0.414 179 R N 2.444 122.941 120.500 -0.007 0.000 2.686 179 R HA 0.406 4.747 4.340 0.001 0.000 0.283 179 R C -1.276 175.041 176.300 0.027 0.000 0.978 179 R CA -0.459 55.651 56.100 0.017 0.000 0.897 179 R CB 1.870 32.172 30.300 0.003 0.000 1.192 179 R HN 0.637 nan 8.270 nan 0.000 0.457 180 E N 2.948 123.174 120.200 0.043 0.000 2.383 180 E HA 0.457 4.807 4.350 0.001 0.000 0.275 180 E C -1.765 174.862 176.600 0.045 0.000 0.918 180 E CA -0.932 55.492 56.400 0.040 0.000 0.764 180 E CB 2.473 32.199 29.700 0.043 0.000 1.252 180 E HN 0.322 nan 8.360 nan 0.000 0.449 181 V N 4.083 124.019 119.914 0.037 0.000 2.588 181 V HA 0.474 4.595 4.120 0.001 0.000 0.304 181 V C -0.377 175.740 176.094 0.038 0.000 1.042 181 V CA -0.642 61.682 62.300 0.039 0.000 0.877 181 V CB 1.567 33.407 31.823 0.029 0.000 0.996 181 V HN 0.603 nan 8.190 nan 0.000 0.425 182 I N 4.645 125.242 120.570 0.046 0.000 2.410 182 I HA 0.440 4.610 4.170 0.001 0.000 0.286 182 I C -0.631 175.519 176.117 0.056 0.000 1.009 182 I CA -0.771 60.554 61.300 0.043 0.000 1.111 182 I CB 1.993 40.015 38.000 0.036 0.000 1.262 182 I HN 0.272 nan 8.210 nan 0.000 0.443 183 V N 5.820 125.764 119.914 0.050 0.000 2.407 183 V HA 0.672 4.792 4.120 0.001 0.000 0.278 183 V C 0.685 176.816 176.094 0.062 0.000 1.037 183 V CA -0.135 62.203 62.300 0.064 0.000 0.900 183 V CB 1.183 33.036 31.823 0.050 0.000 0.983 183 V HN 0.930 nan 8.190 nan 0.000 0.459 184 G N 2.646 111.495 108.800 0.081 0.000 3.209 184 G HA2 0.362 4.323 3.960 0.001 0.000 0.236 184 G HA3 0.362 4.323 3.960 0.001 0.000 0.236 184 G C -1.147 173.800 174.900 0.078 0.000 1.329 184 G CA -0.375 44.763 45.100 0.064 0.000 1.015 184 G HN 0.529 nan 8.290 nan 0.000 0.571 185 D N 0.036 120.472 120.400 0.059 0.000 2.347 185 D HA 0.418 5.059 4.640 0.001 0.000 0.235 185 D C 1.208 177.549 176.300 0.067 0.000 1.149 185 D CA 0.840 54.877 54.000 0.063 0.000 0.850 185 D CB 0.506 41.330 40.800 0.040 0.000 1.061 185 D HN 1.021 nan 8.370 nan 0.000 0.487 186 G N 3.751 112.616 108.800 0.109 0.000 2.179 186 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 186 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 186 G C 0.263 175.197 174.900 0.056 0.000 1.010 186 G CA 0.696 45.849 45.100 0.088 0.000 0.736 186 G HN 0.605 nan 8.290 nan 0.000 0.513 187 E N -0.958 119.344 120.200 0.171 0.000 2.354 187 E HA 0.660 5.010 4.350 0.001 0.000 0.283 187 E C -0.936 175.835 176.600 0.285 0.000 0.938 187 E CA -0.956 55.561 56.400 0.194 0.000 0.777 187 E CB 1.562 31.300 29.700 0.065 0.000 1.222 187 E HN 0.240 nan 8.360 nan 0.000 0.423 188 I N 2.823 123.628 120.570 0.391 0.000 2.619 188 I HA 0.314 4.485 4.170 0.001 0.000 0.292 188 I C -0.761 175.487 176.117 0.219 0.000 1.100 188 I CA -0.689 60.769 61.300 0.263 0.000 1.043 188 I CB 2.197 40.325 38.000 0.214 0.000 1.239 188 I HN 0.426 nan 8.210 nan 0.000 0.420 189 Q N 4.269 124.151 119.800 0.136 0.000 2.356 189 Q HA 0.740 5.080 4.340 0.001 0.000 0.270 189 Q C -1.012 175.049 176.000 0.100 0.000 1.058 189 Q CA -0.923 54.951 55.803 0.119 0.000 0.802 189 Q CB 3.044 31.829 28.738 0.079 0.000 1.303 189 Q HN 0.735 nan 8.270 nan 0.000 0.444 190 A N 3.901 126.790 122.820 0.115 0.000 2.277 190 A HA 0.553 4.874 4.320 0.001 0.000 0.318 190 A C -0.661 176.994 177.584 0.119 0.000 1.339 190 A CA -0.535 51.564 52.037 0.103 0.000 0.875 190 A CB 0.282 19.347 19.000 0.108 0.000 1.158 190 A HN 0.674 nan 8.150 nan 0.000 0.514 191 L N 2.384 123.670 121.223 0.106 0.000 2.325 191 L HA 0.744 5.084 4.340 0.001 0.000 0.279 191 L C -0.137 176.812 176.870 0.132 0.000 1.054 191 L CA -0.550 54.369 54.840 0.132 0.000 0.804 191 L CB 1.671 43.798 42.059 0.113 0.000 1.200 191 L HN 0.752 nan 8.230 nan 0.000 0.436 192 M N 4.334 124.039 119.600 0.176 0.000 2.322 192 M HA 0.405 4.886 4.480 0.001 0.000 0.286 192 M C -1.555 174.840 176.300 0.157 0.000 1.111 192 M CA -0.563 54.815 55.300 0.129 0.000 0.941 192 M CB 1.986 34.646 32.600 0.100 0.000 1.671 192 M HN 0.440 nan 8.290 nan 0.000 0.470 193 K N 5.312 125.743 120.400 0.051 0.000 2.471 193 K HA 0.641 4.961 4.320 0.001 0.000 0.252 193 K C -1.750 174.742 176.600 -0.180 0.000 0.938 193 K CA -0.452 55.775 56.287 -0.099 0.000 0.796 193 K CB 1.317 33.791 32.500 -0.044 0.000 1.161 193 K HN 0.880 nan 8.250 nan 0.000 0.425 194 I N 6.874 127.283 120.570 -0.269 0.000 2.412 194 I HA 0.260 4.431 4.170 0.001 0.000 0.279 194 I C -2.062 173.896 176.117 -0.265 0.000 1.063 194 I CA -2.184 58.990 61.300 -0.209 0.000 1.193 194 I CB 1.175 39.089 38.000 -0.142 0.000 1.370 194 I HN 0.382 nan 8.210 nan 0.000 0.479 195 P HA 0.082 nan 4.420 nan 0.000 0.275 195 P C 0.744 177.962 177.300 -0.137 0.000 1.227 195 P CA 0.304 63.289 63.100 -0.190 0.000 0.781 195 P CB 1.160 32.783 31.700 -0.129 0.000 0.906 196 G N 2.131 110.854 108.800 -0.128 0.000 2.416 196 G HA2 -0.167 3.794 3.960 0.001 0.000 0.301 196 G HA3 -0.167 3.794 3.960 0.001 0.000 0.301 196 G C 0.551 175.404 174.900 -0.079 0.000 0.985 196 G CA 0.224 45.270 45.100 -0.089 0.000 0.934 196 G HN 0.914 nan 8.290 nan 0.000 0.513 197 G N -1.652 107.090 108.800 -0.096 0.000 2.601 197 G HA2 0.684 4.644 3.960 0.001 0.000 0.317 197 G HA3 0.684 4.644 3.960 0.001 0.000 0.317 197 G C -0.060 174.794 174.900 -0.075 0.000 1.246 197 G CA 0.049 45.104 45.100 -0.076 0.000 1.012 197 G HN 0.439 nan 8.290 nan 0.000 0.494 198 T N 2.829 117.345 114.554 -0.063 0.000 2.832 198 T HA 0.388 4.739 4.350 0.001 0.000 0.296 198 T C -2.064 172.589 174.700 -0.078 0.000 0.968 198 T CA -0.581 61.481 62.100 -0.063 0.000 1.107 198 T CB 1.392 70.230 68.868 -0.051 0.000 0.916 198 T HN 0.384 nan 8.240 nan 0.000 0.517 199 P HA 0.027 nan 4.420 nan 0.000 0.264 199 P C 0.262 177.493 177.300 -0.114 0.000 1.183 199 P CA -0.181 62.854 63.100 -0.108 0.000 0.763 199 P CB 0.392 32.030 31.700 -0.103 0.000 0.807 200 S N 1.819 117.434 115.700 -0.142 0.000 2.587 200 S HA 0.029 4.500 4.470 0.001 0.000 0.260 200 S C 1.560 176.069 174.600 -0.150 0.000 1.353 200 S CA -0.571 57.544 58.200 -0.141 0.000 0.995 200 S CB -0.092 63.007 63.200 -0.169 0.000 0.912 200 S HN 0.241 nan 8.310 nan 0.000 0.568 201 V N 1.121 120.963 119.914 -0.120 0.000 2.392 201 V HA -0.153 3.968 4.120 0.001 0.000 0.249 201 V C 2.270 178.270 176.094 -0.156 0.000 1.059 201 V CA 2.033 64.273 62.300 -0.101 0.000 1.051 201 V CB -1.158 30.632 31.823 -0.054 0.000 0.658 201 V HN 0.803 nan 8.190 nan 0.000 0.455 202 L N -0.820 120.251 121.223 -0.254 0.000 2.007 202 L HA -0.072 4.268 4.340 0.001 0.000 0.205 202 L C 2.345 178.813 176.870 -0.671 0.000 1.073 202 L CA 1.976 56.540 54.840 -0.459 0.000 0.744 202 L CB -0.540 41.126 42.059 -0.655 0.000 0.898 202 L HN 0.139 nan 8.230 nan 0.000 0.435 203 M N -0.347 118.888 119.600 -0.608 0.000 2.144 203 M HA -0.177 4.303 4.480 0.001 0.000 0.260 203 M C 2.394 178.536 176.300 -0.262 0.000 1.067 203 M CA 1.751 56.745 55.300 -0.509 0.000 1.095 203 M CB -1.834 30.583 32.600 -0.306 0.000 1.365 203 M HN 0.455 nan 8.290 nan 0.000 0.406 204 A N 0.326 123.028 122.820 -0.196 0.000 1.902 204 A HA -0.190 4.130 4.320 0.001 0.000 0.217 204 A C 2.292 179.845 177.584 -0.051 0.000 1.181 204 A CA 1.713 53.690 52.037 -0.101 0.000 0.623 204 A CB -0.521 18.429 19.000 -0.082 0.000 0.818 204 A HN 0.508 nan 8.150 nan 0.000 0.443 205 K N -1.040 119.330 120.400 -0.051 0.000 2.097 205 K HA -0.027 4.294 4.320 0.001 0.000 0.205 205 K C 1.696 178.423 176.600 0.211 0.000 1.050 205 K CA 1.356 57.684 56.287 0.068 0.000 0.938 205 K CB -0.361 32.190 32.500 0.084 0.000 0.718 205 K HN 0.631 nan 8.250 nan 0.000 0.442 206 F N 0.909 120.795 119.950 -0.107 0.000 2.216 206 F HA -0.136 4.391 4.527 0.001 0.000 0.300 206 F C 1.749 177.350 175.800 -0.331 0.000 1.085 206 F CA 0.371 58.206 58.000 -0.276 0.000 1.326 206 F CB 0.021 38.711 39.000 -0.516 0.000 1.027 206 F HN -0.035 nan 8.300 nan 0.000 0.497 207 L N -0.473 120.741 121.223 -0.014 0.000 2.592 207 L HA 0.140 4.481 4.340 0.001 0.000 0.227 207 L C 0.318 177.182 176.870 -0.010 0.000 1.127 207 L CA 0.074 54.884 54.840 -0.051 0.000 0.884 207 L CB -0.252 41.775 42.059 -0.053 0.000 1.065 207 L HN 0.020 nan 8.230 nan 0.000 0.457 208 R N 0.965 121.480 120.500 0.025 0.000 3.205 208 R HA -0.144 4.196 4.340 0.001 0.000 0.249 208 R C 0.356 176.663 176.300 0.013 0.000 0.937 208 R CA 0.496 56.615 56.100 0.032 0.000 0.641 208 R CB -2.155 28.166 30.300 0.035 0.000 1.114 208 R HN 0.568 nan 8.270 nan 0.000 0.451 209 G N -1.210 107.592 108.800 0.003 0.000 3.439 209 G HA2 0.226 4.186 3.960 0.001 0.000 0.684 209 G HA3 0.226 4.186 3.960 0.001 0.000 0.684 209 G C -0.444 174.447 174.900 -0.016 0.000 1.005 209 G CA -0.239 44.858 45.100 -0.006 0.000 0.837 209 G HN 0.891 nan 8.290 nan 0.000 0.470 210 A N 2.483 125.289 122.820 -0.025 0.000 2.594 210 A HA 0.937 5.257 4.320 0.001 0.000 0.291 210 A C 0.339 177.904 177.584 -0.032 0.000 1.105 210 A CA 0.158 52.177 52.037 -0.030 0.000 0.694 210 A CB 1.369 20.344 19.000 -0.042 0.000 1.291 210 A HN 0.980 nan 8.150 nan 0.000 0.410 211 N N -0.980 117.701 118.700 -0.030 0.000 2.340 211 N HA 0.027 4.767 4.740 0.001 0.000 0.287 211 N C 0.513 176.004 175.510 -0.031 0.000 0.834 211 N CA 0.642 53.675 53.050 -0.030 0.000 0.906 211 N CB 0.045 38.518 38.487 -0.022 0.000 1.857 211 N HN 0.687 nan 8.380 nan 0.000 1.030 212 T N 4.027 118.565 114.554 -0.026 0.000 2.939 212 T HA 0.111 4.462 4.350 0.001 0.000 0.319 212 T C -2.404 172.276 174.700 -0.033 0.000 1.082 212 T CA -0.547 61.538 62.100 -0.025 0.000 1.133 212 T CB 0.384 69.240 68.868 -0.019 0.000 1.019 212 T HN -0.101 nan 8.240 nan 0.000 0.548 213 P HA 0.226 nan 4.420 nan 0.000 0.269 213 P C -1.001 176.268 177.300 -0.052 0.000 1.200 213 P CA -0.149 62.925 63.100 -0.045 0.000 0.779 213 P CB 0.427 32.104 31.700 -0.038 0.000 0.841 214 V N 0.772 120.640 119.914 -0.075 0.000 3.264 214 V HA 0.312 4.432 4.120 0.001 0.000 0.294 214 V C -1.830 174.167 176.094 -0.162 0.000 1.429 214 V CA -0.666 61.579 62.300 -0.091 0.000 1.053 214 V CB 2.640 34.413 31.823 -0.083 0.000 1.128 214 V HN 0.326 nan 8.190 nan 0.000 0.452 215 D N 2.627 122.891 120.400 -0.226 0.000 2.217 215 D HA 0.822 5.462 4.640 0.001 0.000 0.243 215 D C -0.311 175.565 176.300 -0.706 0.000 1.054 215 D CA 0.365 54.068 54.000 -0.495 0.000 0.838 215 D CB 1.893 42.356 40.800 -0.562 0.000 1.162 215 D HN 0.981 nan 8.370 nan 0.000 0.472 216 A N 2.534 124.898 122.820 -0.760 0.000 2.401 216 A HA 0.749 5.070 4.320 0.001 0.000 0.310 216 A C -1.310 175.934 177.584 -0.565 0.000 1.075 216 A CA -0.846 50.889 52.037 -0.505 0.000 0.746 216 A CB 1.621 20.481 19.000 -0.233 0.000 1.277 216 A HN 0.460 nan 8.150 nan 0.000 0.425 217 W N 0.939 122.245 121.300 0.010 0.000 2.844 217 W HA 0.441 5.102 4.660 0.001 0.000 0.340 217 W C -0.999 175.549 176.519 0.048 0.000 1.093 217 W CA -0.795 56.586 57.345 0.060 0.000 1.212 217 W CB 2.221 31.772 29.460 0.151 0.000 1.422 217 W HN 0.684 nan 8.180 nan 0.000 0.515 218 N N 2.299 121.183 118.700 0.307 0.000 2.750 218 N HA 0.106 4.846 4.740 0.001 0.000 0.253 218 N C -1.013 174.653 175.510 0.260 0.000 1.408 218 N CA -0.245 52.943 53.050 0.230 0.000 0.780 218 N CB 0.958 39.535 38.487 0.151 0.000 1.191 218 N HN 0.263 nan 8.380 nan 0.000 0.511 219 D N 0.902 121.503 120.400 0.334 0.000 2.340 219 D HA 0.492 5.133 4.640 0.001 0.000 0.251 219 D C 0.143 176.598 176.300 0.260 0.000 1.080 219 D CA -0.175 53.991 54.000 0.277 0.000 0.971 219 D CB 2.208 43.165 40.800 0.261 0.000 1.137 219 D HN 0.249 nan 8.370 nan 0.000 0.475 220 I N -0.257 120.439 120.570 0.211 0.000 2.722 220 I HA 0.224 4.395 4.170 0.001 0.000 0.292 220 I C -1.358 174.878 176.117 0.198 0.000 1.267 220 I CA -0.714 60.719 61.300 0.222 0.000 1.036 220 I CB 2.027 40.166 38.000 0.231 0.000 1.281 220 I HN 0.117 nan 8.210 nan 0.000 0.423 221 R N 6.344 126.959 120.500 0.193 0.000 2.338 221 R HA 0.340 4.680 4.340 0.001 0.000 0.317 221 R C -2.102 174.355 176.300 0.261 0.000 0.968 221 R CA -0.533 55.670 56.100 0.172 0.000 0.849 221 R CB 1.308 31.642 30.300 0.057 0.000 1.128 221 R HN 0.698 nan 8.270 nan 0.000 0.448 222 W N 5.848 127.207 121.300 0.099 0.000 2.573 222 W HA 0.434 5.095 4.660 0.001 0.000 0.326 222 W C -1.313 175.272 176.519 0.111 0.000 1.049 222 W CA -0.568 56.854 57.345 0.128 0.000 1.220 222 W CB 1.324 30.854 29.460 0.116 0.000 1.373 222 W HN 0.462 nan 8.180 nan 0.000 0.507 223 N N 4.509 122.707 118.700 -0.837 0.000 2.272 223 N HA 0.162 4.903 4.740 0.001 0.000 0.305 223 N C -1.187 173.405 175.510 -1.531 0.000 1.103 223 N CA -0.899 51.587 53.050 -0.939 0.000 0.791 223 N CB 2.056 40.332 38.487 -0.352 0.000 1.356 223 N HN 0.570 nan 8.380 nan 0.000 0.486 224 K N 1.758 121.444 120.400 -1.189 0.000 2.369 224 K HA -0.206 4.115 4.320 0.001 0.000 0.245 224 K C 0.248 176.641 176.600 -0.346 0.000 1.112 224 K CA 0.521 56.418 56.287 -0.649 0.000 1.179 224 K CB -0.297 32.069 32.500 -0.225 0.000 0.734 224 K HN 0.444 nan 8.250 nan 0.000 0.502 225 V N 1.070 121.060 119.914 0.127 0.000 0.664 225 V HA -0.393 3.728 4.120 0.001 0.000 0.092 225 V C 0.306 176.769 176.094 0.615 0.000 1.163 225 V CA 1.826 64.359 62.300 0.388 0.000 3.184 225 V CB -1.592 30.277 31.823 0.076 0.000 0.393 225 V HN 1.124 nan 8.190 nan 0.000 0.378 226 S N 0.045 115.962 115.700 0.362 0.000 2.801 226 S HA 0.794 5.265 4.470 0.001 0.000 0.236 226 S C -0.488 174.318 174.600 0.344 0.000 0.852 226 S CA 0.521 59.018 58.200 0.495 0.000 1.089 226 S CB 0.996 64.575 63.200 0.632 0.000 1.376 226 S HN 2.129 nan 8.310 nan 0.000 0.470 227 A N 1.927 124.866 122.820 0.198 0.000 2.287 227 A HA 0.891 5.211 4.320 0.001 0.000 0.317 227 A C -0.464 177.345 177.584 0.376 0.000 1.220 227 A CA -0.481 51.747 52.037 0.318 0.000 0.835 227 A CB 0.778 20.014 19.000 0.393 0.000 1.180 227 A HN 0.591 nan 8.150 nan 0.000 0.500 228 M N 1.803 121.718 119.600 0.526 0.000 2.591 228 M HA 0.604 5.084 4.480 0.001 0.000 0.306 228 M C -1.298 175.355 176.300 0.587 0.000 1.190 228 M CA -0.731 54.868 55.300 0.499 0.000 0.889 228 M CB 2.495 35.378 32.600 0.472 0.000 1.728 228 M HN 0.550 nan 8.290 nan 0.000 0.458 229 L N 3.553 124.996 121.223 0.368 0.000 2.441 229 L HA 0.553 4.894 4.340 0.001 0.000 0.270 229 L C -1.033 176.012 176.870 0.292 0.000 0.973 229 L CA -0.302 54.717 54.840 0.299 0.000 0.842 229 L CB 1.131 43.123 42.059 -0.112 0.000 1.239 229 L HN 0.829 nan 8.230 nan 0.000 0.406 230 N N 3.468 122.407 118.700 0.399 0.000 2.478 230 N HA 0.489 5.229 4.740 0.001 0.000 0.275 230 N C -1.338 174.406 175.510 0.390 0.000 1.221 230 N CA -0.447 52.822 53.050 0.364 0.000 0.979 230 N CB 1.043 39.751 38.487 0.367 0.000 1.202 230 N HN 0.420 nan 8.380 nan 0.000 0.564 231 F N 0.434 120.492 119.950 0.180 0.000 2.716 231 F HA 0.493 5.021 4.527 0.001 0.000 0.354 231 F C -1.626 174.298 175.800 0.206 0.000 1.168 231 F CA -1.174 56.915 58.000 0.149 0.000 1.045 231 F CB 0.648 39.672 39.000 0.041 0.000 1.311 231 F HN 0.308 nan 8.300 nan 0.000 0.477 232 I N 5.658 126.180 120.570 -0.080 0.000 2.330 232 I HA 0.668 4.839 4.170 0.001 0.000 0.289 232 I C -0.046 175.993 176.117 -0.131 0.000 1.001 232 I CA -0.542 60.744 61.300 -0.024 0.000 1.193 232 I CB 0.622 38.687 38.000 0.108 0.000 1.345 232 I HN 0.683 nan 8.210 nan 0.000 0.461 233 A N 5.917 128.684 122.820 -0.087 0.000 2.515 233 A HA 0.866 5.186 4.320 0.001 0.000 0.296 233 A C -1.428 176.337 177.584 0.302 0.000 1.094 233 A CA -0.667 51.398 52.037 0.047 0.000 0.718 233 A CB 2.514 21.394 19.000 -0.200 0.000 1.307 233 A HN 0.429 nan 8.150 nan 0.000 0.408 234 V N 0.067 120.133 119.914 0.254 0.000 2.808 234 V HA 0.870 4.990 4.120 0.001 0.000 0.308 234 V C -0.743 175.475 176.094 0.206 0.000 1.099 234 V CA 0.439 62.837 62.300 0.163 0.000 0.920 234 V CB 1.680 33.506 31.823 0.004 0.000 1.014 234 V HN 2.275 nan 8.190 nan 0.000 0.425 235 A N 7.719 130.657 122.820 0.196 0.000 2.566 235 A HA 0.924 5.244 4.320 0.001 0.000 0.297 235 A C -3.189 174.447 177.584 0.086 0.000 1.059 235 A CA -1.307 50.840 52.037 0.183 0.000 0.691 235 A CB 2.172 21.377 19.000 0.342 0.000 1.282 235 A HN 0.629 nan 8.150 nan 0.000 0.401 236 P HA -0.056 nan 4.420 nan 0.000 0.269 236 P C 0.821 178.138 177.300 0.027 0.000 1.205 236 P CA 0.686 63.799 63.100 0.021 0.000 0.780 236 P CB 0.566 32.279 31.700 0.022 0.000 0.858 237 E N 1.797 121.997 120.200 0.000 0.000 2.840 237 E HA -0.298 4.052 4.350 0.001 0.000 0.219 237 E C 1.286 177.901 176.600 0.026 0.000 0.850 237 E CA 2.412 58.811 56.400 -0.001 0.000 1.211 237 E CB -1.409 28.294 29.700 0.005 0.000 1.288 237 E HN 0.716 nan 8.360 nan 0.000 0.485 238 G N -0.018 108.810 108.800 0.048 0.000 3.814 238 G HA2 0.217 4.178 3.960 0.001 0.000 0.293 238 G HA3 0.217 4.178 3.960 0.001 0.000 0.293 238 G C -0.681 174.286 174.900 0.112 0.000 1.243 238 G CA 0.182 45.328 45.100 0.076 0.000 1.053 238 G HN 0.180 nan 8.290 nan 0.000 0.562 239 T N 4.037 118.681 114.554 0.150 0.000 2.728 239 T HA 0.347 4.697 4.350 0.001 0.000 0.296 239 T C -2.080 172.777 174.700 0.261 0.000 0.940 239 T CA -0.942 61.260 62.100 0.169 0.000 1.013 239 T CB 1.816 70.778 68.868 0.156 0.000 0.912 239 T HN 0.149 nan 8.240 nan 0.000 0.484 240 P HA 0.021 nan 4.420 nan 0.000 0.264 240 P C 0.713 177.992 177.300 -0.036 0.000 1.183 240 P CA -0.198 62.965 63.100 0.105 0.000 0.763 240 P CB 0.904 32.629 31.700 0.042 0.000 0.807 241 K N 2.634 122.782 120.400 -0.420 0.000 2.360 241 K HA -0.194 4.127 4.320 0.001 0.000 0.201 241 K C 1.676 178.113 176.600 -0.272 0.000 1.046 241 K CA 1.198 56.967 56.287 -0.863 0.000 0.945 241 K CB -0.239 31.164 32.500 -1.828 0.000 0.750 241 K HN 0.394 nan 8.250 nan 0.000 0.464 242 E N 1.876 121.967 120.200 -0.181 0.000 2.118 242 E HA -0.221 4.129 4.350 0.001 0.000 0.195 242 E C 1.164 177.780 176.600 0.027 0.000 0.992 242 E CA 1.428 57.778 56.400 -0.082 0.000 0.804 242 E CB 0.115 29.773 29.700 -0.071 0.000 0.741 242 E HN 0.745 nan 8.360 nan 0.000 0.458 243 Q N 0.367 120.189 119.800 0.036 0.000 2.186 243 Q HA 0.261 4.602 4.340 0.001 0.000 0.241 243 Q C 0.018 176.080 176.000 0.104 0.000 0.849 243 Q CA -0.267 55.581 55.803 0.074 0.000 1.053 243 Q CB 0.885 29.653 28.738 0.050 0.000 1.146 243 Q HN -0.119 nan 8.270 nan 0.000 0.475 244 S N 1.535 117.322 115.700 0.144 0.000 2.654 244 S HA 0.563 5.033 4.470 0.001 0.000 0.283 244 S C 0.313 175.043 174.600 0.216 0.000 1.180 244 S CA -0.979 57.326 58.200 0.176 0.000 1.021 244 S CB 0.625 63.948 63.200 0.204 0.000 1.018 244 S HN 0.483 nan 8.310 nan 0.000 0.532 245 I N 2.721 123.351 120.570 0.100 0.000 2.638 245 I HA 0.539 4.710 4.170 0.001 0.000 0.286 245 I C 0.074 176.238 176.117 0.078 0.000 1.088 245 I CA -0.308 60.992 61.300 -0.001 0.000 1.397 245 I CB 0.524 38.403 38.000 -0.202 0.000 1.414 245 I HN 0.790 nan 8.210 nan 0.000 0.566 246 H N 2.445 121.621 119.070 0.177 0.000 2.948 246 H HA 0.522 5.078 4.556 0.001 0.000 0.315 246 H C -1.795 173.695 175.328 0.270 0.000 1.360 246 H CA -1.026 55.081 56.048 0.099 0.000 1.125 246 H CB 1.432 31.057 29.762 -0.227 0.000 1.844 246 H HN 0.658 nan 8.280 nan 0.000 0.529 247 S N 0.588 116.495 115.700 0.345 0.000 2.594 247 S HA 0.447 4.918 4.470 0.001 0.000 0.296 247 S C -0.919 173.872 174.600 0.318 0.000 1.124 247 S CA -0.834 57.535 58.200 0.282 0.000 1.011 247 S CB 0.846 64.180 63.200 0.223 0.000 1.016 247 S HN 0.569 nan 8.310 nan 0.000 0.485 248 R N 2.959 123.657 120.500 0.330 0.000 2.198 248 R HA 0.437 4.777 4.340 0.001 0.000 0.339 248 R C 0.487 176.933 176.300 0.243 0.000 1.020 248 R CA -0.414 55.860 56.100 0.290 0.000 0.864 248 R CB 1.253 31.650 30.300 0.161 0.000 1.105 248 R HN 0.665 nan 8.270 nan 0.000 0.463 249 G N 1.791 110.783 108.800 0.320 0.000 2.325 249 G HA2 0.157 4.118 3.960 0.001 0.000 0.298 249 G HA3 0.157 4.118 3.960 0.001 0.000 0.298 249 G C -0.236 174.846 174.900 0.302 0.000 1.134 249 G CA -0.243 45.049 45.100 0.321 0.000 0.876 249 G HN 0.350 nan 8.290 nan 0.000 0.452 250 T N 3.060 117.697 114.554 0.138 0.000 2.749 250 T HA 0.306 4.657 4.350 0.001 0.000 0.295 250 T C -0.418 174.261 174.700 -0.035 0.000 0.936 250 T CA 0.124 62.358 62.100 0.224 0.000 1.060 250 T CB 0.224 69.176 68.868 0.139 0.000 0.904 250 T HN 0.494 nan 8.240 nan 0.000 0.500 251 H N 3.890 123.252 119.070 0.486 0.000 2.917 251 H HA 0.358 4.914 4.556 0.001 0.000 0.279 251 H C -0.649 174.945 175.328 0.442 0.000 1.211 251 H CA -0.318 56.066 56.048 0.560 0.000 1.534 251 H CB 0.574 30.650 29.762 0.523 0.000 1.581 251 H HN 0.472 nan 8.280 nan 0.000 0.510 252 I N 3.984 124.835 120.570 0.469 0.000 2.406 252 I HA 0.269 4.439 4.170 0.001 0.000 0.290 252 I C -0.250 176.108 176.117 0.402 0.000 0.999 252 I CA -0.587 60.918 61.300 0.343 0.000 1.124 252 I CB 2.157 40.215 38.000 0.098 0.000 1.289 252 I HN 0.163 nan 8.210 nan 0.000 0.441 253 L N 5.459 126.871 121.223 0.315 0.000 2.331 253 L HA 0.658 4.999 4.340 0.001 0.000 0.275 253 L C -0.343 176.734 176.870 0.344 0.000 1.022 253 L CA -0.378 54.626 54.840 0.274 0.000 0.812 253 L CB 1.989 44.170 42.059 0.203 0.000 1.257 253 L HN 0.502 nan 8.230 nan 0.000 0.435 254 T N 2.233 116.963 114.554 0.294 0.000 2.949 254 T HA 0.345 4.696 4.350 0.001 0.000 0.300 254 T C -2.659 172.015 174.700 -0.043 0.000 0.988 254 T CA -1.231 60.980 62.100 0.186 0.000 0.993 254 T CB 1.990 71.070 68.868 0.352 0.000 0.984 254 T HN 0.209 nan 8.240 nan 0.000 0.442 255 P HA 0.146 nan 4.420 nan 0.000 0.266 255 P C 0.545 177.622 177.300 -0.372 0.000 1.195 255 P CA 0.114 62.947 63.100 -0.445 0.000 0.768 255 P CB 1.171 32.369 31.700 -0.837 0.000 0.838 256 E N 1.698 121.745 120.200 -0.254 0.000 2.182 256 E HA 0.025 4.376 4.350 0.001 0.000 0.195 256 E C 0.345 176.883 176.600 -0.103 0.000 0.933 256 E CA 0.625 56.909 56.400 -0.194 0.000 0.940 256 E CB 0.366 29.899 29.700 -0.278 0.000 0.945 256 E HN 0.563 nan 8.360 nan 0.000 0.477 257 T N -1.928 112.638 114.554 0.020 0.000 2.773 257 T HA 0.241 4.591 4.350 0.001 0.000 0.278 257 T C 0.741 175.636 174.700 0.324 0.000 1.011 257 T CA -0.382 61.821 62.100 0.172 0.000 1.014 257 T CB 1.252 70.184 68.868 0.106 0.000 1.293 257 T HN 0.006 nan 8.240 nan 0.000 0.554 258 E N 0.410 120.774 120.200 0.274 0.000 2.204 258 E HA 0.069 4.419 4.350 0.001 0.000 0.195 258 E C 1.399 178.077 176.600 0.130 0.000 0.990 258 E CA 1.518 58.013 56.400 0.157 0.000 0.821 258 E CB -0.637 29.055 29.700 -0.013 0.000 0.750 258 E HN 0.769 nan 8.360 nan 0.000 0.477 259 A N -0.292 122.585 122.820 0.095 0.000 2.606 259 A HA 0.451 4.771 4.320 0.001 0.000 0.290 259 A C -0.095 177.506 177.584 0.028 0.000 1.174 259 A CA 0.187 52.258 52.037 0.055 0.000 0.958 259 A CB 0.083 19.103 19.000 0.033 0.000 1.194 259 A HN 0.173 nan 8.150 nan 0.000 0.526 260 S N -1.062 114.651 115.700 0.022 0.000 2.579 260 S HA 0.753 5.223 4.470 0.001 0.000 0.272 260 S C -0.571 173.944 174.600 -0.142 0.000 1.141 260 S CA -0.266 57.882 58.200 -0.086 0.000 0.843 260 S CB 1.319 64.497 63.200 -0.037 0.000 1.122 260 S HN 1.410 nan 8.310 nan 0.000 0.468 261 C N 0.035 119.149 119.300 -0.311 0.000 3.311 261 C HA 0.769 5.230 4.460 0.001 0.000 0.325 261 C C -1.220 173.527 174.990 -0.405 0.000 1.352 261 C CA -0.760 58.085 59.018 -0.289 0.000 1.308 261 C CB 0.616 28.321 27.740 -0.060 0.000 1.619 261 C HN 1.027 nan 8.230 nan 0.000 0.469 262 H N 0.326 119.379 119.070 -0.029 0.000 2.458 262 H HA 0.412 4.969 4.556 0.001 0.000 0.330 262 H C -1.499 173.729 175.328 -0.165 0.000 1.111 262 H CA 0.097 56.099 56.048 -0.076 0.000 1.245 262 H CB 1.493 31.312 29.762 0.095 0.000 1.456 262 H HN 0.845 nan 8.280 nan 0.000 0.488 263 Y N 3.487 123.521 120.300 -0.442 0.000 2.338 263 Y HA 0.252 4.802 4.550 0.001 0.000 0.328 263 Y C -1.330 174.329 175.900 -0.402 0.000 0.965 263 Y CA -0.990 56.958 58.100 -0.252 0.000 1.208 263 Y CB 0.629 39.028 38.460 -0.102 0.000 1.132 263 Y HN 0.405 nan 8.280 nan 0.000 0.469 264 F N 7.552 127.764 119.950 0.436 0.000 2.404 264 F HA 0.387 4.915 4.527 0.001 0.000 0.354 264 F C -0.560 175.304 175.800 0.108 0.000 1.122 264 F CA -0.919 57.136 58.000 0.092 0.000 1.080 264 F CB 0.677 39.664 39.000 -0.023 0.000 1.131 264 F HN 0.334 nan 8.300 nan 0.000 0.471 265 F N 0.446 120.411 119.950 0.024 0.000 2.593 265 F HA 1.039 5.567 4.527 0.000 0.000 0.320 265 F C -0.291 175.466 175.800 -0.072 0.000 1.060 265 F CA -1.582 56.352 58.000 -0.109 0.000 0.940 265 F CB 1.677 40.480 39.000 -0.329 0.000 1.268 265 F HN 0.622 nan 8.300 nan 0.000 0.475 266 G N -0.141 108.718 108.800 0.099 0.000 2.623 266 G HA2 0.506 4.466 3.960 0.001 0.000 0.290 266 G HA3 0.506 4.466 3.960 0.001 0.000 0.290 266 G C -2.165 172.813 174.900 0.129 0.000 1.437 266 G CA -0.843 44.314 45.100 0.094 0.000 0.798 266 G HN 0.918 nan 8.290 nan 0.000 0.488 267 S N -0.606 115.172 115.700 0.130 0.000 2.647 267 S HA 0.688 5.159 4.470 0.001 0.000 0.300 267 S C -0.643 174.001 174.600 0.073 0.000 1.129 267 S CA -0.444 57.834 58.200 0.129 0.000 1.029 267 S CB 1.339 64.624 63.200 0.142 0.000 1.007 267 S HN 0.773 nan 8.310 nan 0.000 0.484 268 S N 4.778 120.529 115.700 0.085 0.000 2.532 268 S HA 0.442 4.913 4.470 0.001 0.000 0.318 268 S C -0.107 174.620 174.600 0.211 0.000 1.083 268 S CA -0.903 57.346 58.200 0.081 0.000 1.131 268 S CB 0.427 63.587 63.200 -0.068 0.000 0.973 268 S HN 0.819 nan 8.310 nan 0.000 0.468 269 R N 1.863 122.413 120.500 0.083 0.000 2.668 269 R HA 0.465 4.806 4.340 0.001 0.000 0.279 269 R C 0.052 176.222 176.300 -0.217 0.000 0.976 269 R CA -0.864 55.153 56.100 -0.139 0.000 0.978 269 R CB 0.489 30.304 30.300 -0.808 0.000 1.133 269 R HN 0.637 nan 8.270 nan 0.000 0.484 270 N N 1.310 119.798 118.700 -0.354 0.000 2.273 270 N HA 0.127 4.868 4.740 0.001 0.000 0.231 270 N C -1.085 174.291 175.510 -0.224 0.000 1.134 270 N CA -0.725 52.039 53.050 -0.475 0.000 0.856 270 N CB 0.227 38.302 38.487 -0.686 0.000 1.068 270 N HN 0.499 nan 8.380 nan 0.000 0.510 271 F N -3.020 116.775 119.950 -0.257 0.000 2.588 271 F HA 0.707 5.234 4.527 0.001 0.000 0.310 271 F C 0.729 176.432 175.800 -0.163 0.000 1.082 271 F CA -1.031 56.850 58.000 -0.198 0.000 0.929 271 F CB 1.127 40.007 39.000 -0.199 0.000 1.254 271 F HN -0.083 nan 8.300 nan 0.000 0.455 272 G N 2.670 111.481 108.800 0.018 0.000 2.356 272 G HA2 -0.304 3.657 3.960 0.001 0.000 0.296 272 G HA3 -0.304 3.657 3.960 0.001 0.000 0.296 272 G C 0.707 175.517 174.900 -0.150 0.000 1.022 272 G CA 0.705 45.783 45.100 -0.036 0.000 0.961 272 G HN 0.892 nan 8.290 nan 0.000 0.510 273 I N -0.449 120.030 120.570 -0.152 0.000 2.113 273 I HA -0.134 4.036 4.170 0.001 0.000 0.242 273 I C 1.202 177.263 176.117 -0.094 0.000 1.064 273 I CA 1.657 62.871 61.300 -0.145 0.000 1.320 273 I CB -0.133 37.798 38.000 -0.114 0.000 1.028 273 I HN 0.150 nan 8.210 nan 0.000 0.406 274 D N 1.517 121.879 120.400 -0.062 0.000 3.110 274 D HA 0.115 4.755 4.640 0.001 0.000 0.254 274 D C -0.457 175.826 176.300 -0.029 0.000 1.283 274 D CA 0.292 54.269 54.000 -0.040 0.000 0.944 274 D CB 0.023 40.806 40.800 -0.028 0.000 1.066 274 D HN 0.169 nan 8.370 nan 0.000 0.496 275 D N 1.262 121.640 120.400 -0.036 0.000 2.421 275 D HA 0.117 4.758 4.640 0.001 0.000 0.254 275 D C -1.761 174.531 176.300 -0.013 0.000 1.238 275 D CA -1.875 52.115 54.000 -0.016 0.000 0.919 275 D CB 2.450 43.245 40.800 -0.008 0.000 1.152 275 D HN -0.047 nan 8.370 nan 0.000 0.552 276 P HA -0.107 nan 4.420 nan 0.000 0.222 276 P C 0.756 178.067 177.300 0.019 0.000 1.147 276 P CA 0.778 63.881 63.100 0.006 0.000 0.790 276 P CB 0.818 32.523 31.700 0.008 0.000 0.780 277 E N -0.349 119.866 120.200 0.024 0.000 2.076 277 E HA -0.087 4.263 4.350 0.001 0.000 0.190 277 E C 2.006 178.639 176.600 0.054 0.000 0.979 277 E CA 0.848 57.272 56.400 0.040 0.000 0.807 277 E CB -1.028 28.697 29.700 0.041 0.000 0.761 277 E HN 0.184 nan 8.360 nan 0.000 0.454 278 M N 1.639 121.266 119.600 0.045 0.000 2.159 278 M HA -0.111 4.369 4.480 0.001 0.000 0.263 278 M C 1.048 177.368 176.300 0.033 0.000 1.063 278 M CA 1.396 56.728 55.300 0.054 0.000 1.110 278 M CB -0.317 32.289 32.600 0.010 0.000 1.374 278 M HN -0.154 nan 8.290 nan 0.000 0.411 279 D N -0.432 119.973 120.400 0.009 0.000 2.123 279 D HA -0.087 4.554 4.640 0.001 0.000 0.196 279 D C 1.978 178.313 176.300 0.059 0.000 0.992 279 D CA 1.652 55.661 54.000 0.015 0.000 0.833 279 D CB -0.712 40.093 40.800 0.008 0.000 0.954 279 D HN 0.546 nan 8.370 nan 0.000 0.455 280 G N 0.424 109.262 108.800 0.063 0.000 2.418 280 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 280 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 280 G C 1.872 176.839 174.900 0.111 0.000 1.158 280 G CA 0.779 45.926 45.100 0.078 0.000 0.771 280 G HN 0.238 nan 8.290 nan 0.000 0.545 281 V N 0.968 120.960 119.914 0.130 0.000 2.287 281 V HA -0.156 3.964 4.120 0.001 0.000 0.248 281 V C 2.914 179.151 176.094 0.238 0.000 1.053 281 V CA 1.626 64.035 62.300 0.182 0.000 1.027 281 V CB -0.463 31.493 31.823 0.222 0.000 0.646 281 V HN 0.344 nan 8.190 nan 0.000 0.447 282 L N -0.835 120.521 121.223 0.222 0.000 2.141 282 L HA -0.119 4.222 4.340 0.001 0.000 0.209 282 L C 2.736 179.771 176.870 0.275 0.000 1.094 282 L CA 1.449 56.447 54.840 0.263 0.000 0.763 282 L CB -0.507 41.650 42.059 0.164 0.000 0.908 282 L HN 0.213 nan 8.230 nan 0.000 0.437 283 R N -0.838 119.778 120.500 0.193 0.000 2.115 283 R HA -0.052 4.288 4.340 0.001 0.000 0.226 283 R C 2.495 178.874 176.300 0.133 0.000 1.100 283 R CA 1.224 57.425 56.100 0.170 0.000 0.980 283 R CB -0.172 30.204 30.300 0.127 0.000 0.875 283 R HN 0.242 nan 8.270 nan 0.000 0.445 284 S N 0.489 116.272 115.700 0.139 0.000 2.368 284 S HA -0.161 4.309 4.470 0.001 0.000 0.224 284 S C 1.350 176.005 174.600 0.092 0.000 1.029 284 S CA 0.987 59.246 58.200 0.099 0.000 0.988 284 S CB -0.282 62.984 63.200 0.109 0.000 0.838 284 S HN 0.541 nan 8.310 nan 0.000 0.462 285 W N 2.613 123.907 121.300 -0.011 0.000 2.355 285 W HA -0.186 4.475 4.660 0.001 0.000 0.309 285 W C 1.680 178.118 176.519 -0.136 0.000 1.206 285 W CA 1.460 58.770 57.345 -0.059 0.000 1.284 285 W CB -0.595 28.858 29.460 -0.011 0.000 1.145 285 W HN 0.388 nan 8.180 nan 0.000 0.502 286 Q N 0.538 120.248 119.800 -0.150 0.000 2.124 286 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 286 Q C 2.583 178.232 176.000 -0.585 0.000 0.977 286 Q CA 1.997 57.496 55.803 -0.506 0.000 0.850 286 Q CB -0.569 27.977 28.738 -0.321 0.000 0.901 286 Q HN 0.314 nan 8.270 nan 0.000 0.429 287 A N 0.635 123.279 122.820 -0.293 0.000 1.897 287 A HA -0.222 4.098 4.320 0.001 0.000 0.215 287 A C 2.045 179.486 177.584 -0.237 0.000 1.181 287 A CA 1.576 53.487 52.037 -0.209 0.000 0.620 287 A CB -0.330 18.627 19.000 -0.072 0.000 0.821 287 A HN 0.221 nan 8.150 nan 0.000 0.443 288 Q N -0.548 119.097 119.800 -0.258 0.000 2.123 288 Q HA 0.214 4.554 4.340 0.001 0.000 0.196 288 Q C 2.007 177.793 176.000 -0.358 0.000 0.958 288 Q CA 1.773 57.435 55.803 -0.236 0.000 0.841 288 Q CB -0.475 28.169 28.738 -0.158 0.000 0.915 288 Q HN 0.491 nan 8.270 nan 0.000 0.455 289 A N 0.055 122.445 122.820 -0.717 0.000 1.835 289 A HA -0.030 4.290 4.320 0.001 0.000 0.213 289 A C 1.730 179.008 177.584 -0.511 0.000 1.210 289 A CA 1.268 52.705 52.037 -1.002 0.000 0.605 289 A CB -0.663 16.879 19.000 -2.430 0.000 0.860 289 A HN 0.373 nan 8.150 nan 0.000 0.447 290 L N -0.226 120.639 121.223 -0.596 0.000 2.007 290 L HA -0.046 4.295 4.340 0.001 0.000 0.205 290 L C 2.610 179.327 176.870 -0.256 0.000 1.073 290 L CA 1.443 56.063 54.840 -0.365 0.000 0.744 290 L CB -1.495 40.151 42.059 -0.688 0.000 0.898 290 L HN 0.209 nan 8.230 nan 0.000 0.435 291 V N -0.635 119.070 119.914 -0.349 0.000 2.548 291 V HA -0.114 4.007 4.120 0.001 0.000 0.249 291 V C 1.883 177.904 176.094 -0.121 0.000 1.055 291 V CA 1.153 63.332 62.300 -0.202 0.000 1.065 291 V CB -0.393 31.318 31.823 -0.187 0.000 0.681 291 V HN 0.304 nan 8.190 nan 0.000 0.462 292 K N -0.861 119.457 120.400 -0.136 0.000 2.537 292 K HA 0.269 4.589 4.320 0.001 0.000 0.206 292 K C 0.967 177.531 176.600 -0.059 0.000 1.041 292 K CA 0.236 56.472 56.287 -0.084 0.000 1.090 292 K CB 0.340 32.792 32.500 -0.079 0.000 0.833 292 K HN 0.503 nan 8.250 nan 0.000 0.493 293 E N -1.436 118.740 120.200 -0.040 0.000 3.566 293 E HA 0.029 4.379 4.350 0.001 0.000 0.241 293 E C 0.360 176.974 176.600 0.023 0.000 1.208 293 E CA 0.052 56.459 56.400 0.012 0.000 1.773 293 E CB 0.271 30.025 29.700 0.091 0.000 1.818 293 E HN 0.059 nan 8.360 nan 0.000 0.865 294 D N 1.744 122.191 120.400 0.077 0.000 2.178 294 D HA -0.139 4.501 4.640 0.001 0.000 0.202 294 D C 1.703 178.006 176.300 0.006 0.000 0.974 294 D CA 1.048 55.078 54.000 0.050 0.000 0.841 294 D CB 0.064 40.945 40.800 0.135 0.000 0.953 294 D HN 0.035 nan 8.370 nan 0.000 0.478 295 K N 0.811 121.214 120.400 0.005 0.000 2.026 295 K HA -0.110 4.210 4.320 0.001 0.000 0.208 295 K C 1.998 178.584 176.600 -0.023 0.000 1.048 295 K CA 0.857 57.138 56.287 -0.010 0.000 0.929 295 K CB 0.022 32.511 32.500 -0.019 0.000 0.713 295 K HN -0.100 nan 8.250 nan 0.000 0.439 296 V N 0.816 120.715 119.914 -0.024 0.000 2.295 296 V HA -0.236 3.885 4.120 0.001 0.000 0.246 296 V C 2.354 178.427 176.094 -0.035 0.000 1.049 296 V CA 1.598 63.882 62.300 -0.027 0.000 1.024 296 V CB -0.195 31.613 31.823 -0.025 0.000 0.648 296 V HN 0.180 nan 8.190 nan 0.000 0.447 297 V N 0.619 120.507 119.914 -0.042 0.000 2.270 297 V HA -0.201 3.919 4.120 0.001 0.000 0.245 297 V C 2.549 178.608 176.094 -0.058 0.000 1.043 297 V CA 2.201 64.468 62.300 -0.055 0.000 1.014 297 V CB -0.527 31.253 31.823 -0.072 0.000 0.645 297 V HN 0.561 nan 8.190 nan 0.000 0.447 298 V N -1.483 118.394 119.914 -0.061 0.000 2.515 298 V HA -0.177 3.943 4.120 0.001 0.000 0.250 298 V C 2.084 178.148 176.094 -0.049 0.000 1.058 298 V CA 1.898 64.160 62.300 -0.063 0.000 1.064 298 V CB -0.893 30.888 31.823 -0.070 0.000 0.675 298 V HN 0.613 nan 8.190 nan 0.000 0.461 299 E N 1.323 121.499 120.200 -0.041 0.000 2.152 299 E HA -0.024 4.327 4.350 0.001 0.000 0.192 299 E C 2.384 178.967 176.600 -0.029 0.000 0.983 299 E CA 1.192 57.572 56.400 -0.033 0.000 0.818 299 E CB -0.302 29.383 29.700 -0.026 0.000 0.758 299 E HN 0.721 nan 8.360 nan 0.000 0.467 300 A N 1.280 124.081 122.820 -0.033 0.000 1.930 300 A HA -0.128 4.192 4.320 0.001 0.000 0.217 300 A C 2.149 179.713 177.584 -0.034 0.000 1.175 300 A CA 0.832 52.850 52.037 -0.033 0.000 0.627 300 A CB -0.461 18.517 19.000 -0.037 0.000 0.815 300 A HN 0.111 nan 8.150 nan 0.000 0.443 301 I N -0.667 119.879 120.570 -0.039 0.000 2.226 301 I HA -0.230 3.940 4.170 0.001 0.000 0.245 301 I C 2.528 178.629 176.117 -0.027 0.000 1.100 301 I CA 1.732 63.009 61.300 -0.037 0.000 1.374 301 I CB -0.242 37.729 38.000 -0.048 0.000 1.057 301 I HN 0.369 nan 8.210 nan 0.000 0.413 302 E N 1.452 121.636 120.200 -0.027 0.000 2.118 302 E HA -0.213 4.137 4.350 0.001 0.000 0.195 302 E C 2.206 178.802 176.600 -0.007 0.000 0.992 302 E CA 1.459 57.848 56.400 -0.018 0.000 0.804 302 E CB -0.075 29.614 29.700 -0.019 0.000 0.741 302 E HN 0.264 nan 8.360 nan 0.000 0.458 303 R N -0.446 120.049 120.500 -0.009 0.000 2.189 303 R HA 0.015 4.356 4.340 0.001 0.000 0.223 303 R C 1.869 178.173 176.300 0.008 0.000 1.092 303 R CA 1.091 57.190 56.100 -0.002 0.000 0.989 303 R CB -0.067 30.228 30.300 -0.008 0.000 0.876 303 R HN 0.076 nan 8.270 nan 0.000 0.457 304 R N -0.245 120.258 120.500 0.005 0.000 2.317 304 R HA 0.101 4.441 4.340 0.001 0.000 0.208 304 R C 1.879 178.216 176.300 0.063 0.000 0.914 304 R CA -0.076 56.040 56.100 0.026 0.000 1.060 304 R CB 0.092 30.387 30.300 -0.007 0.000 1.015 304 R HN 0.088 nan 8.270 nan 0.000 0.498 305 R N 1.134 121.655 120.500 0.035 0.000 2.091 305 R HA -0.144 4.196 4.340 0.001 0.000 0.238 305 R C 1.959 178.282 176.300 0.038 0.000 1.136 305 R CA 1.729 57.846 56.100 0.028 0.000 0.959 305 R CB -0.184 30.120 30.300 0.006 0.000 0.856 305 R HN 0.224 nan 8.270 nan 0.000 0.437 306 A N 0.079 122.925 122.820 0.044 0.000 1.883 306 A HA -0.248 4.072 4.320 0.001 0.000 0.217 306 A C 2.040 179.650 177.584 0.042 0.000 1.186 306 A CA 1.541 53.598 52.037 0.034 0.000 0.624 306 A CB -0.970 18.053 19.000 0.038 0.000 0.822 306 A HN 0.625 nan 8.150 nan 0.000 0.444 307 Y N 0.955 121.244 120.300 -0.018 0.000 2.114 307 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 307 Y C 2.589 178.478 175.900 -0.019 0.000 1.143 307 Y CA 2.554 60.643 58.100 -0.018 0.000 1.135 307 Y CB -0.306 38.144 38.460 -0.018 0.000 0.980 307 Y HN 0.215 nan 8.280 nan 0.000 0.499 308 V N -1.611 118.401 119.914 0.163 0.000 2.407 308 V HA -0.241 3.879 4.120 0.001 0.000 0.248 308 V C 1.777 177.851 176.094 -0.033 0.000 1.055 308 V CA 2.260 64.604 62.300 0.074 0.000 1.049 308 V CB -0.829 31.041 31.823 0.079 0.000 0.662 308 V HN 0.485 nan 8.190 nan 0.000 0.455 309 E N 1.159 121.338 120.200 -0.036 0.000 2.072 309 E HA 0.001 4.351 4.350 0.001 0.000 0.190 309 E C 2.465 179.012 176.600 -0.088 0.000 0.982 309 E CA 1.137 57.507 56.400 -0.051 0.000 0.803 309 E CB -0.407 29.272 29.700 -0.036 0.000 0.755 309 E HN 0.695 nan 8.360 nan 0.000 0.453 310 A N 1.874 124.620 122.820 -0.123 0.000 1.917 310 A HA -0.150 4.170 4.320 0.001 0.000 0.219 310 A C 1.286 178.757 177.584 -0.189 0.000 1.182 310 A CA 1.121 53.065 52.037 -0.155 0.000 0.633 310 A CB -0.324 18.559 19.000 -0.196 0.000 0.819 310 A HN 0.148 nan 8.150 nan 0.000 0.448 311 N N -1.546 116.998 118.700 -0.261 0.000 2.491 311 N HA 0.367 5.107 4.740 0.001 0.000 0.279 311 N C 0.488 175.926 175.510 -0.120 0.000 1.236 311 N CA 0.412 53.329 53.050 -0.222 0.000 0.982 311 N CB 0.669 38.957 38.487 -0.332 0.000 1.194 311 N HN 0.145 nan 8.380 nan 0.000 0.582 312 G N 0.326 109.078 108.800 -0.080 0.000 3.678 312 G HA2 0.255 4.216 3.960 0.001 0.000 0.287 312 G HA3 0.255 4.216 3.960 0.001 0.000 0.287 312 G C 0.351 175.232 174.900 -0.031 0.000 1.280 312 G CA -0.248 44.822 45.100 -0.050 0.000 1.118 312 G HN 0.427 nan 8.290 nan 0.000 0.563 313 I N 0.989 121.544 120.570 -0.024 0.000 2.517 313 I HA 0.218 4.389 4.170 0.001 0.000 0.285 313 I C 0.506 176.621 176.117 -0.003 0.000 1.106 313 I CA 0.035 61.337 61.300 0.002 0.000 1.402 313 I CB 0.615 38.640 38.000 0.041 0.000 1.399 313 I HN 0.063 nan 8.210 nan 0.000 0.535 314 R N 6.794 127.291 120.500 -0.005 0.000 2.778 314 R HA 0.539 4.880 4.340 0.001 0.000 0.277 314 R C -2.254 174.040 176.300 -0.011 0.000 0.977 314 R CA -1.658 54.435 56.100 -0.012 0.000 0.950 314 R CB 1.206 31.497 30.300 -0.015 0.000 1.165 314 R HN 0.466 nan 8.270 nan 0.000 0.474 315 P HA 0.165 nan 4.420 nan 0.000 0.275 315 P C -1.297 175.992 177.300 -0.017 0.000 1.228 315 P CA -0.431 62.658 63.100 -0.018 0.000 0.786 315 P CB 1.141 32.826 31.700 -0.026 0.000 0.927 316 A N 4.619 127.430 122.820 -0.017 0.000 2.253 316 A HA 0.489 4.809 4.320 0.001 0.000 0.316 316 A C 0.447 178.021 177.584 -0.015 0.000 1.327 316 A CA -0.726 51.302 52.037 -0.015 0.000 0.917 316 A CB 0.036 19.028 19.000 -0.014 0.000 1.162 316 A HN 0.436 nan 8.150 nan 0.000 0.535 317 M N 2.500 122.091 119.600 -0.014 0.000 2.242 317 M HA 0.355 4.836 4.480 0.001 0.000 0.344 317 M C -0.092 176.204 176.300 -0.006 0.000 1.140 317 M CA 0.328 55.621 55.300 -0.012 0.000 1.160 317 M CB 0.102 32.694 32.600 -0.014 0.000 1.491 317 M HN 0.548 nan 8.290 nan 0.000 0.459 318 L N 0.717 121.940 121.223 -0.000 0.000 2.299 318 L HA 0.411 4.751 4.340 0.001 0.000 0.268 318 L C 1.494 178.370 176.870 0.010 0.000 1.012 318 L CA -0.501 54.343 54.840 0.007 0.000 0.816 318 L CB 1.390 43.458 42.059 0.015 0.000 1.355 318 L HN 0.861 nan 8.230 nan 0.000 0.457 319 S N -1.184 114.523 115.700 0.012 0.000 2.442 319 S HA -0.162 4.308 4.470 0.001 0.000 0.236 319 S C 1.466 176.074 174.600 0.013 0.000 1.007 319 S CA 0.959 59.163 58.200 0.008 0.000 0.965 319 S CB -0.913 62.288 63.200 0.002 0.000 0.773 319 S HN 0.807 nan 8.310 nan 0.000 0.504 320 C N 0.104 119.421 119.300 0.028 0.000 2.626 320 C HA 0.385 4.846 4.460 0.001 0.000 0.266 320 C C 1.187 176.202 174.990 0.042 0.000 1.317 320 C CA -0.604 58.440 59.018 0.043 0.000 1.716 320 C CB -1.061 26.730 27.740 0.085 0.000 1.819 320 C HN 0.359 nan 8.230 nan 0.000 0.578 321 D N 1.035 121.449 120.400 0.023 0.000 2.349 321 D HA -0.019 4.622 4.640 0.001 0.000 0.214 321 D C 1.937 178.234 176.300 -0.005 0.000 1.063 321 D CA 0.240 54.246 54.000 0.010 0.000 0.847 321 D CB -0.150 40.649 40.800 -0.001 0.000 0.933 321 D HN 0.680 nan 8.370 nan 0.000 0.513 322 E N 1.540 121.739 120.200 -0.001 0.000 2.048 322 E HA -0.256 4.094 4.350 0.001 0.000 0.202 322 E C 1.962 178.550 176.600 -0.021 0.000 1.021 322 E CA 1.416 57.810 56.400 -0.009 0.000 0.825 322 E CB 0.146 29.846 29.700 -0.001 0.000 0.756 322 E HN 0.165 nan 8.360 nan 0.000 0.454 323 A N 1.130 123.945 122.820 -0.008 0.000 1.865 323 A HA -0.178 4.143 4.320 0.001 0.000 0.217 323 A C 2.420 179.964 177.584 -0.068 0.000 1.191 323 A CA 2.333 54.358 52.037 -0.020 0.000 0.623 323 A CB -0.964 18.047 19.000 0.019 0.000 0.826 323 A HN 0.444 nan 8.150 nan 0.000 0.444 324 A N -0.755 122.035 122.820 -0.051 0.000 1.908 324 A HA -0.021 4.299 4.320 0.001 0.000 0.218 324 A C 2.243 179.757 177.584 -0.116 0.000 1.181 324 A CA 1.887 53.873 52.037 -0.084 0.000 0.627 324 A CB -0.947 18.026 19.000 -0.046 0.000 0.818 324 A HN 0.426 nan 8.150 nan 0.000 0.445 325 V N -0.136 119.728 119.914 -0.084 0.000 2.358 325 V HA -0.258 3.863 4.120 0.001 0.000 0.246 325 V C 2.640 178.669 176.094 -0.109 0.000 1.047 325 V CA 2.213 64.463 62.300 -0.084 0.000 1.035 325 V CB -0.791 30.999 31.823 -0.054 0.000 0.658 325 V HN 0.530 nan 8.190 nan 0.000 0.452 326 R N -0.469 119.964 120.500 -0.113 0.000 2.081 326 R HA -0.117 4.223 4.340 0.001 0.000 0.235 326 R C 2.253 178.413 176.300 -0.233 0.000 1.131 326 R CA 1.447 57.470 56.100 -0.128 0.000 0.960 326 R CB -0.575 29.669 30.300 -0.093 0.000 0.856 326 R HN 0.393 nan 8.270 nan 0.000 0.436 327 V N 0.305 120.006 119.914 -0.355 0.000 2.343 327 V HA -0.260 3.861 4.120 0.001 0.000 0.247 327 V C 2.407 178.224 176.094 -0.462 0.000 1.051 327 V CA 2.048 63.942 62.300 -0.677 0.000 1.036 327 V CB -0.437 30.874 31.823 -0.852 0.000 0.654 327 V HN 0.369 nan 8.190 nan 0.000 0.451 328 S N -0.314 115.217 115.700 -0.280 0.000 2.370 328 S HA -0.235 4.235 4.470 0.001 0.000 0.226 328 S C 2.183 176.705 174.600 -0.129 0.000 1.033 328 S CA 1.728 59.819 58.200 -0.182 0.000 1.011 328 S CB -0.242 62.876 63.200 -0.136 0.000 0.852 328 S HN 0.576 nan 8.310 nan 0.000 0.457 329 R N 0.448 120.876 120.500 -0.120 0.000 2.096 329 R HA -0.002 4.338 4.340 0.001 0.000 0.235 329 R C 2.355 178.625 176.300 -0.050 0.000 1.127 329 R CA 1.380 57.438 56.100 -0.071 0.000 0.968 329 R CB -0.215 30.049 30.300 -0.060 0.000 0.861 329 R HN 0.418 nan 8.270 nan 0.000 0.440 330 E N 0.725 120.873 120.200 -0.088 0.000 2.106 330 E HA -0.117 4.233 4.350 0.001 0.000 0.192 330 E C 2.044 178.683 176.600 0.065 0.000 0.984 330 E CA 0.950 57.343 56.400 -0.011 0.000 0.806 330 E CB -0.053 29.621 29.700 -0.043 0.000 0.750 330 E HN 0.391 nan 8.360 nan 0.000 0.458 331 I N 0.966 121.555 120.570 0.032 0.000 2.252 331 I HA -0.231 3.940 4.170 0.001 0.000 0.245 331 I C 2.617 178.792 176.117 0.096 0.000 1.102 331 I CA 1.051 62.429 61.300 0.130 0.000 1.385 331 I CB -0.230 37.837 38.000 0.113 0.000 1.064 331 I HN 0.118 nan 8.210 nan 0.000 0.414 332 E N 1.689 121.911 120.200 0.036 0.000 2.085 332 E HA -0.258 4.093 4.350 0.001 0.000 0.194 332 E C 2.131 178.756 176.600 0.042 0.000 0.994 332 E CA 1.384 57.801 56.400 0.028 0.000 0.801 332 E CB 0.112 29.810 29.700 -0.002 0.000 0.743 332 E HN 0.388 nan 8.360 nan 0.000 0.453 333 K N 0.185 120.612 120.400 0.045 0.000 2.057 333 K HA -0.126 4.195 4.320 0.001 0.000 0.207 333 K C 2.299 178.941 176.600 0.071 0.000 1.049 333 K CA 1.291 57.608 56.287 0.051 0.000 0.931 333 K CB -0.146 32.386 32.500 0.052 0.000 0.714 333 K HN 0.226 nan 8.250 nan 0.000 0.440 334 L N 1.088 122.370 121.223 0.099 0.000 2.083 334 L HA -0.200 4.140 4.340 0.001 0.000 0.209 334 L C 2.213 179.144 176.870 0.103 0.000 1.083 334 L CA 1.330 56.238 54.840 0.114 0.000 0.752 334 L CB -0.430 41.724 42.059 0.158 0.000 0.899 334 L HN 0.253 nan 8.230 nan 0.000 0.433 335 E N -0.130 120.130 120.200 0.101 0.000 2.047 335 E HA -0.248 4.103 4.350 0.001 0.000 0.191 335 E C 2.214 178.847 176.600 0.055 0.000 0.987 335 E CA 1.115 57.566 56.400 0.084 0.000 0.799 335 E CB -0.149 29.595 29.700 0.072 0.000 0.752 335 E HN 0.562 nan 8.360 nan 0.000 0.449 336 Q N 0.698 120.525 119.800 0.045 0.000 2.096 336 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 336 Q C 2.437 178.459 176.000 0.037 0.000 0.982 336 Q CA 1.112 56.934 55.803 0.033 0.000 0.850 336 Q CB -0.226 28.528 28.738 0.027 0.000 0.901 336 Q HN 0.303 nan 8.270 nan 0.000 0.422 337 L N 0.658 121.909 121.223 0.047 0.000 1.971 337 L HA -0.253 4.088 4.340 0.001 0.000 0.215 337 L C 2.381 179.279 176.870 0.046 0.000 1.072 337 L CA 1.555 56.423 54.840 0.048 0.000 0.758 337 L CB -0.606 41.488 42.059 0.058 0.000 0.889 337 L HN 0.283 nan 8.230 nan 0.000 0.433 338 E N 0.062 120.295 120.200 0.053 0.000 2.038 338 E HA -0.261 4.090 4.350 0.001 0.000 0.195 338 E C 2.237 178.860 176.600 0.039 0.000 1.000 338 E CA 1.306 57.736 56.400 0.051 0.000 0.803 338 E CB -0.222 29.514 29.700 0.061 0.000 0.750 338 E HN 0.500 nan 8.360 nan 0.000 0.448 339 A N 0.854 123.694 122.820 0.033 0.000 2.024 339 A HA -0.153 4.168 4.320 0.001 0.000 0.220 339 A C 2.188 179.783 177.584 0.020 0.000 1.164 339 A CA 1.835 53.885 52.037 0.021 0.000 0.643 339 A CB -0.379 18.628 19.000 0.012 0.000 0.806 339 A HN 0.317 nan 8.150 nan 0.000 0.451 340 A N -1.005 121.829 122.820 0.024 0.000 2.014 340 A HA 0.175 4.495 4.320 0.001 0.000 0.210 340 A C 2.058 179.657 177.584 0.025 0.000 1.188 340 A CA 0.883 52.933 52.037 0.022 0.000 0.731 340 A CB -0.296 18.717 19.000 0.023 0.000 0.858 340 A HN 0.529 nan 8.150 nan 0.000 0.464 341 R N -0.067 120.452 120.500 0.031 0.000 2.155 341 R HA -0.022 4.319 4.340 0.001 0.000 0.215 341 R C 0.655 176.972 176.300 0.029 0.000 1.123 341 R CA 1.539 57.658 56.100 0.033 0.000 0.882 341 R CB -0.745 29.579 30.300 0.041 0.000 0.789 341 R HN 0.413 nan 8.270 nan 0.000 0.452 342 L N 0.000 121.242 121.223 0.032 0.000 2.949 342 L HA 0.000 4.340 4.340 0.001 0.000 0.249 342 L CA 0.000 54.857 54.840 0.029 0.000 0.813 342 L CB 0.000 42.079 42.059 0.033 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502