REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gl2_1_A 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 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 0.000 177.269 177.584 -0.525 0.000 1.274 2 A CA 0.000 51.826 52.037 -0.352 0.000 0.836 2 A CB 0.000 18.788 19.000 -0.353 0.000 0.831 3 T N 0.260 114.501 114.554 -0.520 0.000 2.733 3 T HA 0.772 5.128 4.350 0.010 0.000 0.294 3 T C -0.499 173.934 174.700 -0.446 0.000 0.956 3 T CA -0.232 61.658 62.100 -0.351 0.000 0.987 3 T CB -0.068 68.713 68.868 -0.145 0.000 0.920 3 T HN 0.416 nan 8.240 nan 0.000 0.470 4 F N 1.161 121.138 119.950 0.046 0.000 2.598 4 F HA 0.607 5.138 4.527 0.007 0.000 0.327 4 F C -0.180 175.660 175.800 0.065 0.000 1.057 4 F CA -1.785 56.242 58.000 0.045 0.000 0.957 4 F CB 1.827 40.790 39.000 -0.061 0.000 1.278 4 F HN 0.295 nan 8.300 nan 0.000 0.484 5 V N 2.932 123.045 119.914 0.332 0.000 2.288 5 V HA 0.306 4.432 4.120 0.010 0.000 0.266 5 V C 0.886 177.086 176.094 0.176 0.000 1.048 5 V CA -0.341 62.095 62.300 0.226 0.000 0.842 5 V CB 0.524 32.488 31.823 0.235 0.000 1.064 5 V HN 0.692 nan 8.190 nan 0.000 0.472 6 R N 2.038 122.577 120.500 0.065 0.000 2.119 6 R HA 0.066 4.411 4.340 0.010 0.000 0.222 6 R C 0.434 176.553 176.300 -0.302 0.000 1.088 6 R CA 0.468 56.537 56.100 -0.051 0.000 0.984 6 R CB 0.103 30.393 30.300 -0.017 0.000 0.884 6 R HN 0.541 nan 8.270 nan 0.000 0.447 7 N N 1.425 119.951 118.700 -0.289 0.000 3.050 7 N HA 0.204 4.950 4.740 0.010 0.000 0.289 7 N C -0.918 174.042 175.510 -0.917 0.000 1.209 7 N CA 0.271 52.993 53.050 -0.547 0.000 1.154 7 N CB 1.045 39.542 38.487 0.017 0.000 1.444 7 N HN 0.210 nan 8.380 nan 0.000 0.529 8 A N 0.449 122.335 122.820 -1.557 0.000 2.597 8 A HA 0.479 4.805 4.320 0.010 0.000 0.292 8 A C -1.786 175.246 177.584 -0.919 0.000 1.057 8 A CA -0.890 50.511 52.037 -1.060 0.000 0.674 8 A CB 0.657 19.339 19.000 -0.529 0.000 1.278 8 A HN 0.335 nan 8.150 nan 0.000 0.416 9 W N 0.308 121.431 121.300 -0.295 0.000 2.315 9 W HA 0.631 5.299 4.660 0.015 0.000 0.316 9 W C -0.663 175.862 176.519 0.010 0.000 1.211 9 W CA 0.586 57.985 57.345 0.089 0.000 1.201 9 W CB 0.822 30.396 29.460 0.190 0.000 1.184 9 W HN 0.584 nan 8.180 nan 0.000 0.544 10 Y N 1.097 121.697 120.300 0.500 0.000 2.485 10 Y HA 0.452 5.008 4.550 0.009 0.000 0.345 10 Y C 0.011 175.917 175.900 0.010 0.000 0.998 10 Y CA -1.425 56.827 58.100 0.253 0.000 1.059 10 Y CB 1.249 39.727 38.460 0.030 0.000 1.234 10 Y HN -0.079 nan 8.280 nan 0.000 0.461 11 V N 3.241 122.973 119.914 -0.304 0.000 2.439 11 V HA 0.146 4.272 4.120 0.010 0.000 0.271 11 V C 0.673 176.473 176.094 -0.490 0.000 1.040 11 V CA 0.588 62.411 62.300 -0.796 0.000 1.002 11 V CB 0.483 31.513 31.823 -1.321 0.000 1.000 11 V HN 1.068 nan 8.190 nan 0.000 0.477 12 A N 4.417 127.000 122.820 -0.396 0.000 1.997 12 A HA 0.726 5.052 4.320 0.010 0.000 0.212 12 A C 0.992 178.422 177.584 -0.258 0.000 1.178 12 A CA 0.920 52.821 52.037 -0.227 0.000 0.698 12 A CB 0.185 19.091 19.000 -0.156 0.000 0.842 12 A HN 1.184 nan 8.150 nan 0.000 0.458 13 A N -1.358 121.175 122.820 -0.477 0.000 2.610 13 A HA 0.612 4.938 4.320 0.010 0.000 0.291 13 A C -1.117 176.198 177.584 -0.449 0.000 1.086 13 A CA -0.623 51.224 52.037 -0.318 0.000 0.677 13 A CB 0.268 19.151 19.000 -0.195 0.000 1.278 13 A HN 0.225 nan 8.150 nan 0.000 0.414 14 L N 1.120 122.223 121.223 -0.201 0.000 2.350 14 L HA 0.330 4.676 4.340 0.010 0.000 0.275 14 L C -1.503 175.280 176.870 -0.145 0.000 1.099 14 L CA -1.887 52.842 54.840 -0.185 0.000 0.808 14 L CB 1.176 43.191 42.059 -0.072 0.000 1.149 14 L HN 0.517 nan 8.230 nan 0.000 0.442 15 P HA -0.212 nan 4.420 nan 0.000 0.215 15 P C 1.198 178.457 177.300 -0.069 0.000 1.153 15 P CA 1.115 64.158 63.100 -0.095 0.000 0.853 15 P CB 0.004 31.657 31.700 -0.078 0.000 0.788 16 E N 0.830 120.992 120.200 -0.063 0.000 2.267 16 E HA -0.235 4.121 4.350 0.010 0.000 0.197 16 E C 1.397 177.967 176.600 -0.050 0.000 0.998 16 E CA 1.274 57.645 56.400 -0.048 0.000 0.830 16 E CB -0.948 28.727 29.700 -0.042 0.000 0.751 16 E HN 0.404 nan 8.360 nan 0.000 0.491 17 E N 0.503 120.663 120.200 -0.067 0.000 2.274 17 E HA 0.071 4.427 4.350 0.010 0.000 0.194 17 E C 0.668 177.231 176.600 -0.062 0.000 0.996 17 E CA 0.283 56.636 56.400 -0.079 0.000 0.840 17 E CB 0.136 29.765 29.700 -0.119 0.000 0.772 17 E HN 0.291 nan 8.360 nan 0.000 0.491 18 L N 0.101 121.295 121.223 -0.049 0.000 2.334 18 L HA 0.375 4.721 4.340 0.010 0.000 0.270 18 L C 0.369 177.239 176.870 -0.001 0.000 1.018 18 L CA -0.605 54.221 54.840 -0.023 0.000 0.811 18 L CB 1.653 43.696 42.059 -0.027 0.000 1.271 18 L HN 0.005 nan 8.230 nan 0.000 0.443 19 S N -0.814 114.904 115.700 0.031 0.000 2.930 19 S HA 0.223 4.699 4.470 0.010 0.000 0.306 19 S C 0.142 174.796 174.600 0.090 0.000 1.238 19 S CA -0.835 57.389 58.200 0.041 0.000 1.000 19 S CB 1.169 64.383 63.200 0.023 0.000 1.342 19 S HN 0.596 nan 8.310 nan 0.000 0.575 20 E N 0.484 120.732 120.200 0.079 0.000 2.427 20 E HA 0.081 4.437 4.350 0.010 0.000 0.196 20 E C 0.214 176.852 176.600 0.062 0.000 1.028 20 E CA 0.339 56.802 56.400 0.104 0.000 0.864 20 E CB 0.019 29.761 29.700 0.070 0.000 0.813 20 E HN 0.360 nan 8.360 nan 0.000 0.514 21 K N 2.431 122.856 120.400 0.041 0.000 2.284 21 K HA 0.159 4.485 4.320 0.010 0.000 0.287 21 K C -2.603 174.014 176.600 0.028 0.000 1.081 21 K CA -2.278 54.017 56.287 0.014 0.000 0.910 21 K CB 0.722 33.225 32.500 0.004 0.000 1.088 21 K HN -0.249 nan 8.250 nan 0.000 0.478 22 P HA -0.055 nan 4.420 nan 0.000 0.268 22 P C -1.127 176.186 177.300 0.021 0.000 1.205 22 P CA -0.416 62.709 63.100 0.042 0.000 0.771 22 P CB 0.498 32.177 31.700 -0.034 0.000 0.858 23 L N 3.098 124.338 121.223 0.028 0.000 2.272 23 L HA 0.605 4.951 4.340 0.010 0.000 0.289 23 L C 0.286 177.145 176.870 -0.019 0.000 1.032 23 L CA -0.137 54.692 54.840 -0.018 0.000 0.810 23 L CB 0.562 42.591 42.059 -0.050 0.000 1.205 23 L HN 0.424 nan 8.230 nan 0.000 0.422 24 G N 5.184 113.967 108.800 -0.028 0.000 2.338 24 G HA2 0.500 4.466 3.960 0.010 0.000 0.295 24 G HA3 0.500 4.466 3.960 0.010 0.000 0.295 24 G C -0.647 174.225 174.900 -0.046 0.000 1.132 24 G CA -0.462 44.622 45.100 -0.027 0.000 0.922 24 G HN 0.763 nan 8.290 nan 0.000 0.427 25 R N 1.474 121.940 120.500 -0.057 0.000 2.651 25 R HA 0.493 4.839 4.340 0.010 0.000 0.278 25 R C -1.057 175.220 176.300 -0.039 0.000 1.010 25 R CA -0.571 55.491 56.100 -0.063 0.000 0.896 25 R CB 1.785 31.985 30.300 -0.167 0.000 1.211 25 R HN 0.405 nan 8.270 nan 0.000 0.456 26 T N 5.547 120.132 114.554 0.052 0.000 2.743 26 T HA 0.394 4.750 4.350 0.010 0.000 0.292 26 T C -0.145 174.589 174.700 0.057 0.000 0.972 26 T CA -0.479 61.634 62.100 0.022 0.000 0.967 26 T CB 0.198 69.084 68.868 0.031 0.000 0.926 26 T HN 0.493 nan 8.240 nan 0.000 0.459 27 I N 1.084 121.582 120.570 -0.119 0.000 2.474 27 I HA 0.567 4.743 4.170 0.010 0.000 0.294 27 I C -0.374 175.469 176.117 -0.457 0.000 1.005 27 I CA -1.345 59.815 61.300 -0.233 0.000 1.113 27 I CB 1.191 39.042 38.000 -0.249 0.000 1.289 27 I HN 0.417 nan 8.210 nan 0.000 0.436 28 L N 5.491 126.255 121.223 -0.765 0.000 3.739 28 L HA -0.256 4.090 4.340 0.010 0.000 0.442 28 L C 0.349 176.853 176.870 -0.610 0.000 1.241 28 L CA 1.144 55.221 54.840 -1.271 0.000 0.819 28 L CB -2.091 39.334 42.059 -1.056 0.000 1.679 28 L HN 0.941 nan 8.230 nan 0.000 0.889 29 D N -1.616 118.592 120.400 -0.320 0.000 3.012 29 D HA -0.170 4.476 4.640 0.010 0.000 0.222 29 D C 0.311 176.575 176.300 -0.060 0.000 1.167 29 D CA 1.652 55.623 54.000 -0.048 0.000 0.854 29 D CB -0.613 40.277 40.800 0.151 0.000 1.107 29 D HN 0.601 nan 8.370 nan 0.000 0.421 30 T N 1.408 115.882 114.554 -0.133 0.000 2.815 30 T HA 0.439 4.794 4.350 0.010 0.000 0.289 30 T C -2.516 172.105 174.700 -0.131 0.000 1.000 30 T CA -1.130 60.902 62.100 -0.112 0.000 0.958 30 T CB 2.901 71.670 68.868 -0.166 0.000 0.944 30 T HN -0.105 nan 8.240 nan 0.000 0.442 31 P HA 0.496 nan 4.420 nan 0.000 0.292 31 P C -0.994 176.267 177.300 -0.066 0.000 1.287 31 P CA -0.565 62.500 63.100 -0.059 0.000 0.800 31 P CB 1.076 32.764 31.700 -0.022 0.000 0.945 32 L N 2.175 123.346 121.223 -0.087 0.000 2.354 32 L HA 0.742 5.087 4.340 0.010 0.000 0.269 32 L C 0.213 177.076 176.870 -0.012 0.000 1.005 32 L CA -1.163 53.629 54.840 -0.081 0.000 0.819 32 L CB 2.256 44.202 42.059 -0.188 0.000 1.311 32 L HN 0.320 nan 8.230 nan 0.000 0.423 33 A N 4.172 127.024 122.820 0.052 0.000 2.258 33 A HA 0.774 5.100 4.320 0.010 0.000 0.316 33 A C -0.822 176.874 177.584 0.186 0.000 1.279 33 A CA -0.357 51.738 52.037 0.097 0.000 0.876 33 A CB 0.384 19.446 19.000 0.102 0.000 1.170 33 A HN 0.627 nan 8.150 nan 0.000 0.520 34 L N 3.831 125.147 121.223 0.155 0.000 2.325 34 L HA 0.695 5.041 4.340 0.010 0.000 0.281 34 L C -0.775 176.231 176.870 0.226 0.000 1.004 34 L CA -0.726 54.192 54.840 0.130 0.000 0.823 34 L CB 1.239 43.302 42.059 0.007 0.000 1.236 34 L HN 0.863 nan 8.230 nan 0.000 0.415 35 Y N 0.673 120.979 120.300 0.009 0.000 2.609 35 Y HA 0.616 5.171 4.550 0.009 0.000 0.336 35 Y C -1.017 174.895 175.900 0.020 0.000 1.129 35 Y CA -1.356 56.752 58.100 0.013 0.000 1.040 35 Y CB 1.481 39.958 38.460 0.029 0.000 1.310 35 Y HN 0.398 nan 8.280 nan 0.000 0.460 36 R N 2.696 123.232 120.500 0.060 0.000 2.229 36 R HA 0.307 4.653 4.340 0.010 0.000 0.328 36 R C -0.808 175.536 176.300 0.074 0.000 1.009 36 R CA -0.410 55.684 56.100 -0.010 0.000 0.864 36 R CB 0.976 31.284 30.300 0.014 0.000 1.085 36 R HN 0.891 nan 8.270 nan 0.000 0.453 37 Q N 4.466 124.270 119.800 0.006 0.000 2.417 37 Q HA 0.074 4.420 4.340 0.010 0.000 0.241 37 Q C -1.612 174.436 176.000 0.080 0.000 1.008 37 Q CA -1.582 54.285 55.803 0.107 0.000 0.901 37 Q CB 0.541 29.320 28.738 0.069 0.000 1.259 37 Q HN 0.433 nan 8.270 nan 0.000 0.489 38 P HA -0.257 nan 4.420 nan 0.000 0.219 38 P C 0.366 177.686 177.300 0.033 0.000 1.153 38 P CA 1.742 64.872 63.100 0.050 0.000 0.865 38 P CB 0.025 31.749 31.700 0.040 0.000 0.788 39 D N -2.381 118.040 120.400 0.034 0.000 2.363 39 D HA 0.054 4.700 4.640 0.010 0.000 0.226 39 D C 1.403 177.711 176.300 0.013 0.000 1.020 39 D CA 0.850 54.863 54.000 0.022 0.000 0.892 39 D CB -0.917 39.897 40.800 0.025 0.000 0.900 39 D HN 0.291 nan 8.370 nan 0.000 0.531 40 G N -0.932 107.876 108.800 0.012 0.000 2.176 40 G HA2 -0.229 3.737 3.960 0.010 0.000 0.232 40 G HA3 -0.229 3.737 3.960 0.010 0.000 0.232 40 G C 0.037 174.930 174.900 -0.012 0.000 0.986 40 G CA 0.101 45.202 45.100 0.002 0.000 0.643 40 G HN 0.375 nan 8.290 nan 0.000 0.522 41 V N 1.631 121.535 119.914 -0.017 0.000 2.407 41 V HA 0.540 4.666 4.120 0.010 0.000 0.278 41 V C 0.997 177.044 176.094 -0.078 0.000 1.037 41 V CA -0.690 61.591 62.300 -0.032 0.000 0.900 41 V CB 1.743 33.555 31.823 -0.019 0.000 0.983 41 V HN 0.237 nan 8.190 nan 0.000 0.459 42 V N 4.756 124.621 119.914 -0.081 0.000 2.614 42 V HA 0.599 4.725 4.120 0.010 0.000 0.291 42 V C 0.617 176.601 176.094 -0.183 0.000 1.049 42 V CA 0.037 62.255 62.300 -0.137 0.000 1.038 42 V CB 1.263 33.035 31.823 -0.084 0.000 0.980 42 V HN 1.026 nan 8.190 nan 0.000 0.481 43 A N 4.042 126.633 122.820 -0.383 0.000 2.356 43 A HA 0.967 5.293 4.320 0.010 0.000 0.323 43 A C -0.271 177.200 177.584 -0.187 0.000 1.119 43 A CA -0.348 51.482 52.037 -0.344 0.000 0.790 43 A CB 1.770 20.411 19.000 -0.598 0.000 1.273 43 A HN 1.421 nan 8.150 nan 0.000 0.452 44 A N 1.640 124.474 122.820 0.023 0.000 2.446 44 A HA 0.641 4.967 4.320 0.010 0.000 0.282 44 A C -1.098 176.656 177.584 0.284 0.000 1.102 44 A CA -0.236 51.884 52.037 0.139 0.000 0.737 44 A CB 0.480 19.558 19.000 0.131 0.000 1.212 44 A HN 0.742 nan 8.150 nan 0.000 0.434 45 L N 2.301 123.689 121.223 0.276 0.000 2.346 45 L HA 0.485 4.831 4.340 0.010 0.000 0.274 45 L C -0.233 176.805 176.870 0.281 0.000 1.007 45 L CA -1.226 53.770 54.840 0.261 0.000 0.818 45 L CB 1.817 43.976 42.059 0.166 0.000 1.284 45 L HN 0.722 nan 8.230 nan 0.000 0.424 46 L N 2.133 123.566 121.223 0.350 0.000 2.601 46 L HA -0.062 4.284 4.340 0.010 0.000 0.277 46 L C 0.530 177.455 176.870 0.092 0.000 1.219 46 L CA 0.604 55.609 54.840 0.275 0.000 0.915 46 L CB 0.021 42.206 42.059 0.210 0.000 1.160 46 L HN 0.501 nan 8.230 nan 0.000 0.494 47 D N 5.906 126.342 120.400 0.061 0.000 3.085 47 D HA 0.214 4.860 4.640 0.010 0.000 0.243 47 D C -0.647 175.673 176.300 0.033 0.000 1.232 47 D CA 0.325 54.344 54.000 0.031 0.000 0.913 47 D CB -0.579 40.233 40.800 0.019 0.000 1.108 47 D HN 0.432 nan 8.370 nan 0.000 0.468 48 I N 0.986 121.575 120.570 0.032 0.000 2.560 48 I HA 0.089 4.265 4.170 0.010 0.000 0.283 48 I C -0.280 175.902 176.117 0.107 0.000 1.115 48 I CA -0.963 60.381 61.300 0.074 0.000 1.066 48 I CB 1.590 39.600 38.000 0.017 0.000 1.221 48 I HN 0.020 nan 8.210 nan 0.000 0.450 49 C N 8.158 127.561 119.300 0.173 0.000 2.634 49 C HA 0.155 4.621 4.460 0.010 0.000 0.418 49 C C -0.815 174.356 174.990 0.301 0.000 1.373 49 C CA -0.751 58.381 59.018 0.190 0.000 1.756 49 C CB 0.392 28.314 27.740 0.305 0.000 2.589 49 C HN 0.606 nan 8.230 nan 0.000 0.602 50 P HA -0.124 nan 4.420 nan 0.000 0.225 50 P C 1.276 178.733 177.300 0.261 0.000 1.148 50 P CA 1.387 64.661 63.100 0.290 0.000 0.779 50 P CB -0.259 31.582 31.700 0.236 0.000 0.780 51 H N 0.241 119.376 119.070 0.107 0.000 2.265 51 H HA 0.089 4.650 4.556 0.009 0.000 0.305 51 H C 1.024 176.183 175.328 -0.281 0.000 1.054 51 H CA 1.037 57.044 56.048 -0.068 0.000 1.296 51 H CB 0.399 30.125 29.762 -0.061 0.000 1.395 51 H HN -0.164 nan 8.280 nan 0.000 0.502 52 R N -0.744 119.497 120.500 -0.431 0.000 2.572 52 R HA 0.043 4.389 4.340 0.010 0.000 0.370 52 R C -0.575 175.581 176.300 -0.240 0.000 1.005 52 R CA -0.156 55.552 56.100 -0.654 0.000 1.146 52 R CB 0.794 30.803 30.300 -0.485 0.000 1.390 52 R HN 0.360 nan 8.270 nan 0.000 0.553 53 F N -1.071 118.942 119.950 0.106 0.000 2.681 53 F HA -0.207 4.325 4.527 0.008 0.000 0.299 53 F C 0.599 176.464 175.800 0.108 0.000 0.676 53 F CA -0.189 57.865 58.000 0.089 0.000 1.496 53 F CB -2.344 36.689 39.000 0.056 0.000 1.827 53 F HN 0.062 nan 8.300 nan 0.000 0.328 54 A N 1.440 124.453 122.820 0.322 0.000 2.466 54 A HA 0.519 4.845 4.320 0.010 0.000 0.238 54 A C -1.781 175.897 177.584 0.156 0.000 1.074 54 A CA -0.759 51.410 52.037 0.221 0.000 0.774 54 A CB -0.175 18.988 19.000 0.272 0.000 1.015 54 A HN 0.025 nan 8.150 nan 0.000 0.498 55 P HA 0.143 nan 4.420 nan 0.000 0.276 55 P C 0.489 177.825 177.300 0.060 0.000 1.264 55 P CA 0.048 63.183 63.100 0.058 0.000 0.769 55 P CB 0.500 32.216 31.700 0.026 0.000 0.840 56 L N 2.744 124.000 121.223 0.055 0.000 2.201 56 L HA -0.162 4.184 4.340 0.010 0.000 0.212 56 L C 2.466 179.342 176.870 0.010 0.000 1.105 56 L CA 1.802 56.672 54.840 0.049 0.000 0.775 56 L CB -0.926 41.138 42.059 0.007 0.000 0.913 56 L HN 0.376 nan 8.230 nan 0.000 0.440 57 S N -1.423 114.280 115.700 0.005 0.000 2.500 57 S HA -0.149 4.327 4.470 0.010 0.000 0.239 57 S C 1.229 175.822 174.600 -0.013 0.000 0.989 57 S CA 0.980 59.175 58.200 -0.008 0.000 0.951 57 S CB -0.336 62.866 63.200 0.003 0.000 0.759 57 S HN 0.367 nan 8.310 nan 0.000 0.523 58 D N 1.858 122.256 120.400 -0.004 0.000 2.328 58 D HA 0.270 4.916 4.640 0.010 0.000 0.226 58 D C 0.988 177.286 176.300 -0.004 0.000 1.066 58 D CA 0.322 54.317 54.000 -0.008 0.000 0.861 58 D CB -0.078 40.715 40.800 -0.011 0.000 0.912 58 D HN 0.551 nan 8.370 nan 0.000 0.521 59 G N 0.522 109.320 108.800 -0.003 0.000 2.557 59 G HA2 0.576 4.542 3.960 0.010 0.000 0.292 59 G HA3 0.576 4.542 3.960 0.010 0.000 0.292 59 G C 0.095 174.980 174.900 -0.026 0.000 1.237 59 G CA -0.578 44.524 45.100 0.003 0.000 0.978 59 G HN 0.198 nan 8.290 nan 0.000 0.498 60 I N -2.737 117.822 120.570 -0.018 0.000 2.892 60 I HA 0.557 4.733 4.170 0.010 0.000 0.306 60 I C -0.490 175.605 176.117 -0.037 0.000 1.078 60 I CA -1.293 59.987 61.300 -0.032 0.000 1.032 60 I CB 2.162 40.153 38.000 -0.015 0.000 1.229 60 I HN 0.195 nan 8.210 nan 0.000 0.435 61 L N 4.194 125.391 121.223 -0.044 0.000 2.360 61 L HA 0.361 4.707 4.340 0.010 0.000 0.276 61 L C -0.581 176.277 176.870 -0.021 0.000 1.121 61 L CA -0.543 54.280 54.840 -0.028 0.000 0.845 61 L CB 1.246 43.302 42.059 -0.005 0.000 1.143 61 L HN 0.427 nan 8.230 nan 0.000 0.452 62 V N 4.434 124.338 119.914 -0.017 0.000 2.357 62 V HA 0.276 4.402 4.120 0.010 0.000 0.284 62 V C 0.475 176.481 176.094 -0.147 0.000 1.018 62 V CA -0.564 61.704 62.300 -0.054 0.000 0.841 62 V CB 1.101 32.905 31.823 -0.031 0.000 0.991 62 V HN 0.906 nan 8.190 nan 0.000 0.437 63 N N 3.873 122.462 118.700 -0.186 0.000 2.782 63 N HA -0.202 4.544 4.740 0.010 0.000 0.251 63 N C 1.178 176.438 175.510 -0.417 0.000 1.101 63 N CA 1.421 54.279 53.050 -0.320 0.000 0.764 63 N CB -0.945 37.272 38.487 -0.450 0.000 1.122 63 N HN 1.493 nan 8.380 nan 0.000 0.561 64 G N -0.983 107.709 108.800 -0.180 0.000 2.184 64 G HA2 -0.321 3.645 3.960 0.010 0.000 0.264 64 G HA3 -0.321 3.645 3.960 0.010 0.000 0.264 64 G C -0.174 174.808 174.900 0.136 0.000 0.975 64 G CA 0.849 45.932 45.100 -0.027 0.000 0.642 64 G HN 0.784 nan 8.290 nan 0.000 0.536 65 H N -0.898 118.218 119.070 0.077 0.000 2.467 65 H HA 0.542 5.105 4.556 0.011 0.000 0.326 65 H C 0.069 175.429 175.328 0.054 0.000 1.094 65 H CA -1.281 54.826 56.048 0.098 0.000 1.253 65 H CB 1.977 31.777 29.762 0.063 0.000 1.439 65 H HN 0.154 nan 8.280 nan 0.000 0.479 66 L N 3.254 124.580 121.223 0.172 0.000 2.477 66 L HA 0.011 4.357 4.340 0.010 0.000 0.272 66 L C 0.120 177.095 176.870 0.174 0.000 1.157 66 L CA 0.362 55.209 54.840 0.011 0.000 0.889 66 L CB 0.475 42.412 42.059 -0.203 0.000 1.158 66 L HN 0.661 nan 8.230 nan 0.000 0.473 67 Q N 5.447 125.315 119.800 0.113 0.000 2.290 67 Q HA 0.229 4.575 4.340 0.010 0.000 0.259 67 Q C -0.735 175.370 176.000 0.175 0.000 0.941 67 Q CA -0.766 55.124 55.803 0.145 0.000 0.912 67 Q CB 1.321 30.113 28.738 0.090 0.000 1.244 67 Q HN 0.846 nan 8.270 nan 0.000 0.441 68 C N 6.818 126.280 119.300 0.270 0.000 2.596 68 C HA 0.147 4.613 4.460 0.010 0.000 0.414 68 C C -1.014 174.095 174.990 0.199 0.000 1.396 68 C CA -1.236 57.948 59.018 0.276 0.000 1.698 68 C CB 0.154 28.130 27.740 0.392 0.000 2.572 68 C HN 0.772 nan 8.230 nan 0.000 0.604 69 P HA -0.087 nan 4.420 nan 0.000 0.230 69 P C 0.899 178.277 177.300 0.129 0.000 1.158 69 P CA 1.468 64.627 63.100 0.099 0.000 0.769 69 P CB -0.085 31.639 31.700 0.040 0.000 0.807 70 Y N 0.208 120.512 120.300 0.007 0.000 2.222 70 Y HA -0.044 4.511 4.550 0.009 0.000 0.290 70 Y C 1.516 177.227 175.900 -0.315 0.000 1.123 70 Y CA 0.880 58.876 58.100 -0.173 0.000 1.120 70 Y CB 0.277 38.667 38.460 -0.117 0.000 1.060 70 Y HN 0.004 nan 8.280 nan 0.000 0.508 71 H N -1.658 117.570 119.070 0.264 0.000 3.233 71 H HA 0.313 4.875 4.556 0.010 0.000 0.263 71 H C 0.794 176.268 175.328 0.243 0.000 1.168 71 H CA 0.390 56.538 56.048 0.166 0.000 1.159 71 H CB 1.275 30.992 29.762 -0.074 0.000 1.593 71 H HN 0.461 nan 8.280 nan 0.000 0.580 72 G N 1.151 110.121 108.800 0.283 0.000 2.132 72 G HA2 -0.268 3.697 3.960 0.010 0.000 0.228 72 G HA3 -0.268 3.697 3.960 0.010 0.000 0.228 72 G C 0.014 174.990 174.900 0.126 0.000 1.000 72 G CA -0.195 45.017 45.100 0.187 0.000 0.693 72 G HN 0.270 nan 8.290 nan 0.000 0.515 73 L N 0.095 121.382 121.223 0.106 0.000 2.506 73 L HA 0.332 4.678 4.340 0.010 0.000 0.281 73 L C 0.834 177.556 176.870 -0.248 0.000 1.228 73 L CA 0.545 55.318 54.840 -0.112 0.000 0.850 73 L CB 0.396 42.378 42.059 -0.128 0.000 1.110 73 L HN 0.325 nan 8.230 nan 0.000 0.496 74 E N 2.183 122.121 120.200 -0.437 0.000 2.212 74 E HA 0.571 4.927 4.350 0.010 0.000 0.268 74 E C -1.518 174.679 176.600 -0.672 0.000 0.902 74 E CA -0.572 55.635 56.400 -0.322 0.000 0.779 74 E CB 2.080 31.788 29.700 0.013 0.000 1.172 74 E HN 0.198 nan 8.360 nan 0.000 0.409 75 F N 1.195 121.189 119.950 0.073 0.000 2.576 75 F HA 0.241 4.773 4.527 0.009 0.000 0.313 75 F C 0.221 176.040 175.800 0.032 0.000 1.078 75 F CA -1.069 56.955 58.000 0.040 0.000 0.921 75 F CB 1.411 40.463 39.000 0.087 0.000 1.232 75 F HN 0.403 nan 8.300 nan 0.000 0.459 76 D N 0.213 120.697 120.400 0.140 0.000 2.506 76 D HA 0.330 4.976 4.640 0.010 0.000 0.272 76 D C 1.228 177.664 176.300 0.227 0.000 1.214 76 D CA -0.609 53.471 54.000 0.132 0.000 1.067 76 D CB 0.522 41.318 40.800 -0.007 0.000 1.117 76 D HN 0.589 nan 8.370 nan 0.000 0.578 77 G N -1.719 107.187 108.800 0.177 0.000 2.598 77 G HA2 0.061 4.027 3.960 0.010 0.000 0.215 77 G HA3 0.061 4.027 3.960 0.010 0.000 0.215 77 G C 1.223 176.176 174.900 0.090 0.000 1.131 77 G CA 0.323 45.495 45.100 0.119 0.000 0.785 77 G HN 0.613 nan 8.290 nan 0.000 0.539 78 G N -0.475 108.376 108.800 0.087 0.000 2.920 78 G HA2 0.361 4.326 3.960 0.010 0.000 0.208 78 G HA3 0.361 4.326 3.960 0.010 0.000 0.208 78 G C 1.289 176.232 174.900 0.072 0.000 1.159 78 G CA 0.423 45.561 45.100 0.062 0.000 0.784 78 G HN 1.254 nan 8.290 nan 0.000 0.535 79 G N -0.831 108.043 108.800 0.122 0.000 2.159 79 G HA2 -0.303 3.663 3.960 0.010 0.000 0.256 79 G HA3 -0.303 3.663 3.960 0.010 0.000 0.256 79 G C 0.325 175.359 174.900 0.223 0.000 0.977 79 G CA 0.436 45.617 45.100 0.135 0.000 0.652 79 G HN 0.739 nan 8.290 nan 0.000 0.531 80 Q N 0.085 119.989 119.800 0.174 0.000 2.304 80 Q HA 0.408 4.754 4.340 0.010 0.000 0.260 80 Q C 0.762 176.856 176.000 0.157 0.000 0.965 80 Q CA -0.331 55.553 55.803 0.135 0.000 0.898 80 Q CB 0.554 29.322 28.738 0.049 0.000 1.196 80 Q HN 0.534 nan 8.270 nan 0.000 0.402 81 C N 5.511 124.882 119.300 0.118 0.000 2.624 81 C HA 0.217 4.683 4.460 0.010 0.000 0.397 81 C C 1.420 176.320 174.990 -0.150 0.000 1.331 81 C CA -0.195 58.735 59.018 -0.145 0.000 1.716 81 C CB -1.109 26.547 27.740 -0.140 0.000 2.452 81 C HN 0.790 nan 8.230 nan 0.000 0.586 82 V N 2.752 122.538 119.914 -0.213 0.000 3.578 82 V HA 0.362 4.488 4.120 0.010 0.000 0.290 82 V C 0.234 176.320 176.094 -0.013 0.000 1.376 82 V CA 0.553 62.765 62.300 -0.147 0.000 1.083 82 V CB -1.126 30.502 31.823 -0.324 0.000 0.911 82 V HN 0.948 nan 8.190 nan 0.000 0.433 83 H N 1.038 120.002 119.070 -0.177 0.000 3.086 83 H HA 0.623 5.185 4.556 0.010 0.000 0.353 83 H C -1.505 173.733 175.328 -0.150 0.000 1.134 83 H CA -0.389 55.588 56.048 -0.119 0.000 1.248 83 H CB 1.599 31.324 29.762 -0.061 0.000 1.878 83 H HN 0.245 nan 8.280 nan 0.000 0.527 84 N N 5.232 123.579 118.700 -0.587 0.000 2.483 84 N HA 0.306 5.052 4.740 0.010 0.000 0.267 84 N C -2.461 172.646 175.510 -0.671 0.000 0.998 84 N CA -2.449 50.321 53.050 -0.467 0.000 0.918 84 N CB 2.270 40.609 38.487 -0.246 0.000 1.215 84 N HN 0.388 nan 8.380 nan 0.000 0.500 85 P HA 0.068 nan 4.420 nan 0.000 0.245 85 P C -0.574 176.403 177.300 -0.539 0.000 1.212 85 P CA 0.704 63.478 63.100 -0.544 0.000 0.774 85 P CB -0.056 31.375 31.700 -0.449 0.000 0.999 86 H N -0.171 118.794 119.070 -0.175 0.000 2.467 86 H HA 0.424 4.985 4.556 0.010 0.000 0.326 86 H C 1.477 176.736 175.328 -0.115 0.000 1.094 86 H CA 0.188 56.159 56.048 -0.128 0.000 1.253 86 H CB 1.107 30.776 29.762 -0.154 0.000 1.439 86 H HN 0.098 nan 8.280 nan 0.000 0.479 87 G N 3.594 112.403 108.800 0.015 0.000 2.583 87 G HA2 -0.445 3.521 3.960 0.010 0.000 0.292 87 G HA3 -0.445 3.521 3.960 0.010 0.000 0.292 87 G C 1.053 175.933 174.900 -0.033 0.000 1.203 87 G CA 0.723 45.817 45.100 -0.009 0.000 0.987 87 G HN 0.741 nan 8.290 nan 0.000 0.554 88 N N 1.889 120.569 118.700 -0.034 0.000 2.550 88 N HA 0.347 5.093 4.740 0.010 0.000 0.186 88 N C 1.813 177.289 175.510 -0.056 0.000 1.110 88 N CA 1.782 54.810 53.050 -0.037 0.000 0.912 88 N CB -0.354 38.115 38.487 -0.030 0.000 0.968 88 N HN 2.414 nan 8.380 nan 0.000 0.448 89 G N -1.277 107.473 108.800 -0.083 0.000 2.182 89 G HA2 -0.145 3.821 3.960 0.010 0.000 0.248 89 G HA3 -0.145 3.821 3.960 0.010 0.000 0.248 89 G C 0.124 174.956 174.900 -0.114 0.000 1.042 89 G CA 0.112 45.129 45.100 -0.139 0.000 0.775 89 G HN 0.812 nan 8.290 nan 0.000 0.501 90 A N -0.116 122.656 122.820 -0.080 0.000 2.371 90 A HA 0.759 5.085 4.320 0.010 0.000 0.257 90 A C 0.870 178.413 177.584 -0.069 0.000 1.089 90 A CA -0.064 51.937 52.037 -0.061 0.000 0.794 90 A CB 0.375 19.349 19.000 -0.043 0.000 1.029 90 A HN 0.596 nan 8.150 nan 0.000 0.488 91 R N 2.590 123.058 120.500 -0.053 0.000 2.564 91 R HA 0.278 4.624 4.340 0.010 0.000 0.282 91 R C -2.569 173.719 176.300 -0.021 0.000 1.573 91 R CA -1.274 54.797 56.100 -0.048 0.000 1.588 91 R CB 0.606 30.871 30.300 -0.059 0.000 1.154 91 R HN 0.639 nan 8.270 nan 0.000 0.606 92 P HA 0.100 nan 4.420 nan 0.000 0.274 92 P C 0.502 177.812 177.300 0.017 0.000 1.260 92 P CA -0.283 62.817 63.100 0.001 0.000 0.793 92 P CB 0.816 32.516 31.700 0.001 0.000 1.048 93 A N 0.544 123.377 122.820 0.021 0.000 2.015 93 A HA -0.124 4.202 4.320 0.010 0.000 0.219 93 A C 2.124 179.737 177.584 0.048 0.000 1.163 93 A CA 1.692 53.748 52.037 0.031 0.000 0.646 93 A CB -1.495 17.518 19.000 0.023 0.000 0.806 93 A HN 0.652 nan 8.150 nan 0.000 0.448 94 S N -0.150 115.578 115.700 0.047 0.000 2.474 94 S HA 0.004 4.480 4.470 0.010 0.000 0.235 94 S C 1.543 176.201 174.600 0.097 0.000 0.997 94 S CA 1.126 59.364 58.200 0.064 0.000 0.949 94 S CB -0.505 62.727 63.200 0.053 0.000 0.766 94 S HN 0.486 nan 8.310 nan 0.000 0.517 95 L N 0.738 122.022 121.223 0.101 0.000 2.446 95 L HA 0.166 4.512 4.340 0.010 0.000 0.219 95 L C 0.187 177.220 176.870 0.272 0.000 1.116 95 L CA -0.109 54.827 54.840 0.159 0.000 0.844 95 L CB -0.581 41.529 42.059 0.084 0.000 0.970 95 L HN 0.235 nan 8.230 nan 0.000 0.457 96 N N 0.687 119.504 118.700 0.196 0.000 2.492 96 N HA 0.076 4.822 4.740 0.010 0.000 0.260 96 N C -0.349 175.251 175.510 0.150 0.000 1.215 96 N CA 0.157 53.337 53.050 0.216 0.000 0.923 96 N CB 1.959 40.517 38.487 0.118 0.000 1.092 96 N HN -0.189 nan 8.380 nan 0.000 0.448 97 V N 1.841 121.803 119.914 0.080 0.000 2.713 97 V HA 0.306 4.432 4.120 0.010 0.000 0.307 97 V C 0.455 176.510 176.094 -0.064 0.000 1.052 97 V CA -1.012 61.242 62.300 -0.077 0.000 0.967 97 V CB 1.452 33.059 31.823 -0.360 0.000 1.019 97 V HN 0.671 nan 8.190 nan 0.000 0.459 98 R N 3.325 123.770 120.500 -0.091 0.000 2.522 98 R HA 0.241 4.587 4.340 0.010 0.000 0.284 98 R C -0.215 175.957 176.300 -0.214 0.000 1.032 98 R CA 0.363 56.350 56.100 -0.187 0.000 1.049 98 R CB 0.449 30.592 30.300 -0.261 0.000 0.956 98 R HN 0.773 nan 8.270 nan 0.000 0.422 99 S N 3.281 118.833 115.700 -0.246 0.000 2.537 99 S HA 0.571 5.047 4.470 0.010 0.000 0.301 99 S C -1.306 173.117 174.600 -0.296 0.000 1.092 99 S CA -0.663 57.458 58.200 -0.132 0.000 1.048 99 S CB 0.636 63.828 63.200 -0.013 0.000 1.053 99 S HN 0.441 nan 8.310 nan 0.000 0.501 100 F N 3.043 123.024 119.950 0.053 0.000 2.458 100 F HA 0.453 4.986 4.527 0.011 0.000 0.336 100 F C -2.051 173.810 175.800 0.102 0.000 1.114 100 F CA -2.124 55.922 58.000 0.076 0.000 0.987 100 F CB 1.264 40.310 39.000 0.076 0.000 1.130 100 F HN 0.360 nan 8.300 nan 0.000 0.458 101 P HA 0.093 nan 4.420 nan 0.000 0.264 101 P C -1.040 176.519 177.300 0.431 0.000 1.193 101 P CA 0.107 63.364 63.100 0.262 0.000 0.763 101 P CB 0.599 32.382 31.700 0.137 0.000 0.810 102 V N 4.643 124.787 119.914 0.384 0.000 2.638 102 V HA 0.347 4.473 4.120 0.010 0.000 0.306 102 V C -0.195 176.060 176.094 0.270 0.000 1.052 102 V CA -0.626 61.889 62.300 0.359 0.000 0.885 102 V CB 2.489 34.420 31.823 0.180 0.000 0.999 102 V HN 0.166 nan 8.190 nan 0.000 0.424 103 V N 3.592 123.633 119.914 0.211 0.000 2.444 103 V HA 0.400 4.526 4.120 0.010 0.000 0.294 103 V C -0.054 176.086 176.094 0.076 0.000 1.022 103 V CA -0.600 61.708 62.300 0.013 0.000 0.850 103 V CB 1.772 33.411 31.823 -0.306 0.000 0.992 103 V HN 0.964 nan 8.190 nan 0.000 0.426 104 E N 5.522 125.744 120.200 0.037 0.000 2.105 104 E HA 0.532 4.888 4.350 0.010 0.000 0.285 104 E C -0.269 176.353 176.600 0.036 0.000 1.055 104 E CA -0.394 56.023 56.400 0.029 0.000 0.843 104 E CB 0.709 30.405 29.700 -0.007 0.000 1.067 104 E HN 0.627 nan 8.360 nan 0.000 0.398 105 R N 3.730 124.288 120.500 0.097 0.000 2.604 105 R HA 0.133 4.478 4.340 0.010 0.000 0.270 105 R C -1.124 175.255 176.300 0.131 0.000 1.052 105 R CA -0.391 55.760 56.100 0.085 0.000 0.902 105 R CB 1.012 31.332 30.300 0.033 0.000 1.233 105 R HN 0.524 nan 8.270 nan 0.000 0.455 106 D N 2.568 123.021 120.400 0.088 0.000 2.837 106 D HA -0.235 4.411 4.640 0.010 0.000 0.230 106 D C 0.055 176.384 176.300 0.048 0.000 1.152 106 D CA 1.562 55.625 54.000 0.106 0.000 0.736 106 D CB -1.087 39.845 40.800 0.220 0.000 1.084 106 D HN 1.021 nan 8.370 nan 0.000 0.429 107 A N -1.364 121.459 122.820 0.004 0.000 2.822 107 A HA -0.201 4.125 4.320 0.010 0.000 0.287 107 A C 0.215 177.723 177.584 -0.126 0.000 1.479 107 A CA 1.416 53.425 52.037 -0.047 0.000 0.779 107 A CB -1.670 17.310 19.000 -0.033 0.000 1.022 107 A HN 0.501 nan 8.150 nan 0.000 0.532 108 L N -0.758 120.371 121.223 -0.157 0.000 2.388 108 L HA 0.642 4.988 4.340 0.010 0.000 0.264 108 L C -0.184 176.478 176.870 -0.345 0.000 0.998 108 L CA -1.196 53.415 54.840 -0.381 0.000 0.817 108 L CB 1.837 43.540 42.059 -0.593 0.000 1.338 108 L HN 0.196 nan 8.230 nan 0.000 0.414 109 I N 1.205 121.500 120.570 -0.458 0.000 2.307 109 I HA 0.194 4.370 4.170 0.010 0.000 0.287 109 I C -0.709 175.197 176.117 -0.352 0.000 1.054 109 I CA -0.513 60.613 61.300 -0.291 0.000 1.218 109 I CB 0.359 38.226 38.000 -0.222 0.000 1.398 109 I HN 0.478 nan 8.210 nan 0.000 0.475 110 W N 7.225 128.482 121.300 -0.071 0.000 2.315 110 W HA 0.590 5.255 4.660 0.008 0.000 0.316 110 W C 0.134 176.857 176.519 0.340 0.000 1.211 110 W CA -0.210 57.180 57.345 0.075 0.000 1.201 110 W CB 1.071 30.488 29.460 -0.073 0.000 1.184 110 W HN 0.240 nan 8.180 nan 0.000 0.544 111 I N 2.530 123.507 120.570 0.678 0.000 2.647 111 I HA 0.256 4.432 4.170 0.010 0.000 0.295 111 I C -0.983 175.436 176.117 0.503 0.000 1.078 111 I CA -1.091 60.543 61.300 0.557 0.000 1.048 111 I CB 2.151 40.278 38.000 0.211 0.000 1.239 111 I HN 0.392 nan 8.210 nan 0.000 0.421 112 W N 8.028 129.338 121.300 0.016 0.000 2.283 112 W HA 0.383 5.046 4.660 0.005 0.000 0.317 112 W C -2.400 174.148 176.519 0.047 0.000 1.042 112 W CA -1.903 55.282 57.345 -0.267 0.000 1.348 112 W CB 1.760 30.736 29.460 -0.805 0.000 1.216 112 W HN 0.289 nan 8.180 nan 0.000 0.404 113 P HA 0.117 nan 4.420 nan 0.000 0.257 113 P C 0.765 178.131 177.300 0.110 0.000 1.281 113 P CA 0.527 63.676 63.100 0.083 0.000 0.826 113 P CB 0.781 32.384 31.700 -0.161 0.000 1.237 114 G N -0.409 108.369 108.800 -0.037 0.000 3.019 114 G HA2 0.152 4.118 3.960 0.010 0.000 0.152 114 G HA3 0.152 4.118 3.960 0.010 0.000 0.152 114 G C -0.886 174.195 174.900 0.300 0.000 1.320 114 G CA -0.149 44.987 45.100 0.059 0.000 1.013 114 G HN -0.040 nan 8.290 nan 0.000 0.593 115 D N 1.217 121.829 120.400 0.354 0.000 2.342 115 D HA 0.198 4.844 4.640 0.010 0.000 0.260 115 D C -1.012 175.407 176.300 0.198 0.000 1.278 115 D CA -1.996 52.142 54.000 0.231 0.000 0.910 115 D CB 1.495 42.394 40.800 0.164 0.000 1.079 115 D HN -0.075 nan 8.370 nan 0.000 0.496 116 P HA -0.149 nan 4.420 nan 0.000 0.221 116 P C 0.887 178.060 177.300 -0.212 0.000 1.145 116 P CA 0.721 63.760 63.100 -0.102 0.000 0.795 116 P CB 0.167 31.828 31.700 -0.067 0.000 0.775 117 A N -0.443 122.301 122.820 -0.127 0.000 2.119 117 A HA -0.012 4.314 4.320 0.010 0.000 0.217 117 A C 2.124 179.594 177.584 -0.190 0.000 1.153 117 A CA 0.820 52.782 52.037 -0.125 0.000 0.692 117 A CB -1.069 17.895 19.000 -0.060 0.000 0.799 117 A HN 0.184 nan 8.150 nan 0.000 0.458 118 L N -1.053 120.007 121.223 -0.273 0.000 2.616 118 L HA 0.243 4.589 4.340 0.010 0.000 0.229 118 L C 1.150 177.480 176.870 -0.899 0.000 1.110 118 L CA -0.040 54.602 54.840 -0.329 0.000 0.884 118 L CB -0.234 41.819 42.059 -0.010 0.000 1.115 118 L HN 0.329 nan 8.230 nan 0.000 0.481 119 A N 0.998 123.010 122.820 -1.347 0.000 2.451 119 A HA 0.192 4.518 4.320 0.010 0.000 0.266 119 A C -0.522 176.683 177.584 -0.632 0.000 1.119 119 A CA 0.182 51.108 52.037 -1.852 0.000 0.786 119 A CB -0.054 18.054 19.000 -1.486 0.000 1.061 119 A HN 0.179 nan 8.150 nan 0.000 0.503 120 D N 3.658 123.883 120.400 -0.292 0.000 2.469 120 D HA 0.428 5.074 4.640 0.010 0.000 0.251 120 D C -2.164 174.307 176.300 0.284 0.000 1.173 120 D CA -1.953 52.066 54.000 0.032 0.000 0.882 120 D CB 1.752 42.536 40.800 -0.027 0.000 1.129 120 D HN 0.125 nan 8.370 nan 0.000 0.549 121 P HA 0.030 nan 4.420 nan 0.000 0.222 121 P C 1.419 178.602 177.300 -0.196 0.000 1.147 121 P CA 0.674 63.683 63.100 -0.152 0.000 0.790 121 P CB 0.266 31.877 31.700 -0.148 0.000 0.780 122 G N 0.332 109.085 108.800 -0.077 0.000 2.479 122 G HA2 -0.197 3.769 3.960 0.010 0.000 0.220 122 G HA3 -0.197 3.769 3.960 0.010 0.000 0.220 122 G C 1.402 176.251 174.900 -0.084 0.000 1.115 122 G CA 0.747 45.798 45.100 -0.082 0.000 0.757 122 G HN 0.391 nan 8.290 nan 0.000 0.560 123 A N -0.361 122.448 122.820 -0.019 0.000 2.275 123 A HA 0.503 4.829 4.320 0.010 0.000 0.212 123 A C 0.837 178.356 177.584 -0.109 0.000 1.201 123 A CA -0.436 51.624 52.037 0.037 0.000 0.843 123 A CB 0.019 19.170 19.000 0.251 0.000 0.873 123 A HN 0.297 nan 8.150 nan 0.000 0.492 124 I N 1.794 122.110 120.570 -0.423 0.000 2.556 124 I HA 0.146 4.321 4.170 0.010 0.000 0.284 124 I C -2.064 173.708 176.117 -0.576 0.000 1.114 124 I CA -1.782 59.016 61.300 -0.836 0.000 1.418 124 I CB 0.933 38.171 38.000 -1.269 0.000 1.394 124 I HN 0.082 nan 8.210 nan 0.000 0.552 125 P HA -0.033 nan 4.420 nan 0.000 0.268 125 P C -0.854 176.406 177.300 -0.068 0.000 1.208 125 P CA -0.148 62.842 63.100 -0.183 0.000 0.777 125 P CB 0.382 32.167 31.700 0.143 0.000 0.875 126 D N 1.533 121.841 120.400 -0.154 0.000 2.339 126 D HA 0.144 4.790 4.640 0.010 0.000 0.241 126 D C -0.877 175.251 176.300 -0.286 0.000 1.183 126 D CA -0.043 53.869 54.000 -0.147 0.000 0.859 126 D CB -0.427 40.269 40.800 -0.173 0.000 1.067 126 D HN 0.158 nan 8.370 nan 0.000 0.484 127 F N 2.017 121.977 119.950 0.017 0.000 2.928 127 F HA 0.322 4.855 4.527 0.009 0.000 0.337 127 F C 1.883 177.685 175.800 0.003 0.000 1.259 127 F CA -0.686 57.340 58.000 0.043 0.000 1.267 127 F CB 1.079 40.152 39.000 0.121 0.000 0.986 127 F HN 0.537 nan 8.300 nan 0.000 0.507 128 G N 0.031 108.858 108.800 0.046 0.000 2.462 128 G HA2 -0.326 3.639 3.960 0.010 0.000 0.220 128 G HA3 -0.326 3.639 3.960 0.010 0.000 0.220 128 G C 1.805 176.708 174.900 0.005 0.000 1.121 128 G CA 1.255 46.371 45.100 0.027 0.000 0.758 128 G HN 0.641 nan 8.290 nan 0.000 0.559 129 C N 0.026 119.282 119.300 -0.074 0.000 2.410 129 C HA 0.110 4.576 4.460 0.010 0.000 0.281 129 C C 2.621 177.561 174.990 -0.083 0.000 1.318 129 C CA 0.491 59.367 59.018 -0.236 0.000 1.776 129 C CB -1.134 26.278 27.740 -0.547 0.000 1.942 129 C HN 0.435 nan 8.230 nan 0.000 0.508 130 R N 1.315 121.826 120.500 0.019 0.000 2.193 130 R HA -0.015 4.331 4.340 0.010 0.000 0.229 130 R C 1.818 178.147 176.300 0.049 0.000 1.110 130 R CA 1.756 57.887 56.100 0.051 0.000 0.988 130 R CB -0.178 30.173 30.300 0.085 0.000 0.871 130 R HN 0.734 nan 8.270 nan 0.000 0.458 131 V N -2.655 117.291 119.914 0.052 0.000 3.380 131 V HA 0.169 4.295 4.120 0.010 0.000 0.307 131 V C -0.177 175.954 176.094 0.062 0.000 1.434 131 V CA -0.577 61.752 62.300 0.048 0.000 1.075 131 V CB 0.386 32.231 31.823 0.037 0.000 0.954 131 V HN -0.092 nan 8.190 nan 0.000 0.444 132 D N 2.925 123.381 120.400 0.094 0.000 2.295 132 D HA 0.313 4.959 4.640 0.010 0.000 0.248 132 D C -1.271 175.120 176.300 0.153 0.000 1.154 132 D CA -2.179 51.903 54.000 0.136 0.000 0.857 132 D CB 2.204 43.129 40.800 0.208 0.000 1.117 132 D HN 0.182 nan 8.370 nan 0.000 0.468 133 P HA -0.027 nan 4.420 nan 0.000 0.230 133 P C 0.773 178.091 177.300 0.030 0.000 1.158 133 P CA 0.397 63.528 63.100 0.053 0.000 0.769 133 P CB 0.193 31.910 31.700 0.028 0.000 0.807 134 A N -1.792 121.051 122.820 0.039 0.000 2.167 134 A HA -0.004 4.322 4.320 0.010 0.000 0.214 134 A C 0.482 177.925 177.584 -0.235 0.000 1.151 134 A CA 0.472 52.456 52.037 -0.088 0.000 0.735 134 A CB -0.833 18.102 19.000 -0.108 0.000 0.802 134 A HN 0.134 nan 8.150 nan 0.000 0.467 135 Y N -1.133 119.154 120.300 -0.022 0.000 2.409 135 Y HA 0.574 5.130 4.550 0.010 0.000 0.339 135 Y C 0.380 176.243 175.900 -0.062 0.000 1.033 135 Y CA -1.045 57.028 58.100 -0.045 0.000 1.094 135 Y CB 1.168 39.628 38.460 0.000 0.000 1.210 135 Y HN 0.131 nan 8.280 nan 0.000 0.456 136 R N 1.295 121.810 120.500 0.025 0.000 2.229 136 R HA 0.450 4.796 4.340 0.010 0.000 0.328 136 R C -1.331 174.970 176.300 0.003 0.000 1.009 136 R CA -0.145 55.942 56.100 -0.021 0.000 0.864 136 R CB 0.500 30.733 30.300 -0.111 0.000 1.085 136 R HN 0.636 nan 8.270 nan 0.000 0.453 137 T N 5.036 119.603 114.554 0.021 0.000 2.779 137 T HA 0.513 4.869 4.350 0.010 0.000 0.280 137 T C -0.939 173.768 174.700 0.012 0.000 0.987 137 T CA -0.508 61.608 62.100 0.027 0.000 0.966 137 T CB 1.101 69.992 68.868 0.038 0.000 0.933 137 T HN 0.494 nan 8.240 nan 0.000 0.442 138 V N 0.627 120.554 119.914 0.022 0.000 2.876 138 V HA 1.110 5.236 4.120 0.010 0.000 0.312 138 V C -0.060 176.062 176.094 0.048 0.000 1.085 138 V CA -0.431 61.886 62.300 0.028 0.000 0.945 138 V CB 1.601 33.446 31.823 0.037 0.000 1.017 138 V HN 1.105 nan 8.190 nan 0.000 0.428 139 G N 0.726 109.537 108.800 0.019 0.000 2.348 139 G HA2 0.861 4.827 3.960 0.010 0.000 0.296 139 G HA3 0.861 4.827 3.960 0.010 0.000 0.296 139 G C -0.399 174.388 174.900 -0.188 0.000 1.258 139 G CA 0.321 45.408 45.100 -0.020 0.000 0.868 139 G HN 1.949 nan 8.290 nan 0.000 0.488 140 G N -2.002 106.399 108.800 -0.664 0.000 2.494 140 G HA2 0.634 4.599 3.960 0.010 0.000 0.308 140 G HA3 0.634 4.599 3.960 0.010 0.000 0.308 140 G C -2.225 172.036 174.900 -1.065 0.000 1.263 140 G CA -0.055 44.665 45.100 -0.634 0.000 0.840 140 G HN 1.617 nan 8.290 nan 0.000 0.479 141 Y N 0.042 119.938 120.300 -0.674 0.000 2.462 141 Y HA 0.713 5.269 4.550 0.009 0.000 0.346 141 Y C 0.014 175.821 175.900 -0.156 0.000 0.976 141 Y CA -0.208 57.592 58.100 -0.500 0.000 1.044 141 Y CB 2.199 40.485 38.460 -0.291 0.000 1.230 141 Y HN 0.956 nan 8.280 nan 0.000 0.455 142 G N 3.928 112.176 108.800 -0.921 0.000 2.659 142 G HA2 0.280 4.246 3.960 0.010 0.000 0.296 142 G HA3 0.280 4.246 3.960 0.010 0.000 0.296 142 G C -2.329 172.071 174.900 -0.833 0.000 1.369 142 G CA -0.757 43.956 45.100 -0.646 0.000 0.937 142 G HN 0.813 nan 8.290 nan 0.000 0.485 143 H N 0.750 119.544 119.070 -0.460 0.000 2.459 143 H HA 0.657 5.218 4.556 0.009 0.000 0.332 143 H C -1.202 174.072 175.328 -0.091 0.000 1.094 143 H CA -0.340 55.592 56.048 -0.193 0.000 1.224 143 H CB 1.871 31.661 29.762 0.046 0.000 1.449 143 H HN 0.235 nan 8.280 nan 0.000 0.484 144 V N 4.690 124.272 119.914 -0.553 0.000 2.709 144 V HA 0.071 4.197 4.120 0.010 0.000 0.308 144 V C -0.224 175.661 176.094 -0.350 0.000 1.062 144 V CA -0.989 61.141 62.300 -0.284 0.000 0.901 144 V CB 2.032 33.758 31.823 -0.162 0.000 1.003 144 V HN 0.774 nan 8.190 nan 0.000 0.425 145 D N 3.387 123.709 120.400 -0.130 0.000 2.845 145 D HA 0.317 4.963 4.640 0.010 0.000 0.235 145 D C -0.078 176.188 176.300 -0.057 0.000 1.158 145 D CA 0.278 54.242 54.000 -0.061 0.000 0.990 145 D CB 0.541 41.357 40.800 0.027 0.000 1.094 145 D HN 0.769 nan 8.370 nan 0.000 0.486 146 C N -0.501 118.748 119.300 -0.084 0.000 3.090 146 C HA 0.495 4.961 4.460 0.010 0.000 0.305 146 C C 0.186 175.161 174.990 -0.025 0.000 1.292 146 C CA -1.294 57.693 59.018 -0.052 0.000 1.482 146 C CB 1.663 29.364 27.740 -0.064 0.000 1.897 146 C HN 0.285 nan 8.230 nan 0.000 0.469 147 N N 0.891 119.593 118.700 0.003 0.000 2.412 147 N HA -0.029 4.717 4.740 0.010 0.000 0.254 147 N C 0.938 176.481 175.510 0.056 0.000 1.232 147 N CA 0.526 53.613 53.050 0.062 0.000 0.880 147 N CB 0.461 38.953 38.487 0.009 0.000 1.076 147 N HN 0.978 nan 8.380 nan 0.000 0.458 148 Y N 2.789 123.092 120.300 0.006 0.000 2.384 148 Y HA -0.079 4.477 4.550 0.010 0.000 0.289 148 Y C 1.651 177.560 175.900 0.014 0.000 1.152 148 Y CA 0.954 59.057 58.100 0.005 0.000 1.258 148 Y CB -0.065 38.436 38.460 0.068 0.000 0.979 148 Y HN 0.444 nan 8.280 nan 0.000 0.549 149 K N 0.745 120.805 120.400 -0.567 0.000 2.283 149 K HA -0.026 4.300 4.320 0.010 0.000 0.202 149 K C 1.822 178.281 176.600 -0.236 0.000 1.048 149 K CA 1.075 57.056 56.287 -0.510 0.000 0.948 149 K CB -0.107 32.105 32.500 -0.479 0.000 0.742 149 K HN 0.442 nan 8.250 nan 0.000 0.458 150 L N 0.441 121.560 121.223 -0.172 0.000 2.179 150 L HA -0.093 4.253 4.340 0.010 0.000 0.208 150 L C 2.029 178.820 176.870 -0.132 0.000 1.096 150 L CA 0.773 55.535 54.840 -0.131 0.000 0.779 150 L CB -0.034 41.961 42.059 -0.106 0.000 0.922 150 L HN 0.206 nan 8.230 nan 0.000 0.443 151 L N -1.449 119.697 121.223 -0.127 0.000 2.307 151 L HA -0.076 4.270 4.340 0.010 0.000 0.211 151 L C 2.340 179.155 176.870 -0.092 0.000 1.099 151 L CA 0.126 54.876 54.840 -0.150 0.000 0.816 151 L CB 0.111 42.038 42.059 -0.220 0.000 0.952 151 L HN 0.025 nan 8.230 nan 0.000 0.455 152 V N -0.138 119.750 119.914 -0.042 0.000 2.287 152 V HA -0.320 3.806 4.120 0.010 0.000 0.248 152 V C 2.074 178.149 176.094 -0.033 0.000 1.053 152 V CA 1.974 64.282 62.300 0.014 0.000 1.027 152 V CB -0.514 31.322 31.823 0.021 0.000 0.646 152 V HN 0.431 nan 8.190 nan 0.000 0.447 153 D N 0.107 120.457 120.400 -0.083 0.000 2.133 153 D HA -0.208 4.438 4.640 0.010 0.000 0.195 153 D C 2.131 178.390 176.300 -0.068 0.000 0.997 153 D CA 1.571 55.522 54.000 -0.081 0.000 0.840 153 D CB -0.578 40.164 40.800 -0.098 0.000 0.947 153 D HN 0.500 nan 8.370 nan 0.000 0.452 154 N N 0.487 119.116 118.700 -0.120 0.000 2.120 154 N HA -0.129 4.616 4.740 0.010 0.000 0.188 154 N C 1.934 177.404 175.510 -0.067 0.000 1.024 154 N CA 0.762 53.669 53.050 -0.237 0.000 0.852 154 N CB -0.109 38.197 38.487 -0.302 0.000 1.003 154 N HN 0.198 nan 8.380 nan 0.000 0.424 155 L N 0.190 121.430 121.223 0.028 0.000 2.270 155 L HA 0.054 4.400 4.340 0.010 0.000 0.210 155 L C 2.066 179.026 176.870 0.151 0.000 1.104 155 L CA 0.321 55.238 54.840 0.128 0.000 0.804 155 L CB -0.094 42.032 42.059 0.111 0.000 0.937 155 L HN 0.159 nan 8.230 nan 0.000 0.450 156 M N -1.139 118.525 119.600 0.106 0.000 2.595 156 M HA 0.056 4.542 4.480 0.010 0.000 0.248 156 M C 0.121 176.483 176.300 0.102 0.000 1.119 156 M CA 0.640 55.998 55.300 0.095 0.000 1.079 156 M CB -0.742 31.872 32.600 0.023 0.000 1.472 156 M HN -0.011 nan 8.290 nan 0.000 0.501 157 D N 0.991 121.473 120.400 0.138 0.000 2.460 157 D HA 0.239 4.885 4.640 0.010 0.000 0.268 157 D C 0.812 177.306 176.300 0.323 0.000 1.153 157 D CA -0.074 54.037 54.000 0.186 0.000 0.929 157 D CB 0.331 41.224 40.800 0.155 0.000 1.015 157 D HN 0.136 nan 8.370 nan 0.000 0.502 158 L N 1.680 123.048 121.223 0.242 0.000 2.450 158 L HA 0.035 4.381 4.340 0.010 0.000 0.224 158 L C 2.275 179.192 176.870 0.078 0.000 1.149 158 L CA 0.838 55.785 54.840 0.180 0.000 0.816 158 L CB -0.007 42.140 42.059 0.146 0.000 0.932 158 L HN 0.416 nan 8.230 nan 0.000 0.449 159 G N -0.228 108.688 108.800 0.194 0.000 2.498 159 G HA2 -0.272 3.694 3.960 0.010 0.000 0.219 159 G HA3 -0.272 3.694 3.960 0.010 0.000 0.219 159 G C 1.399 176.426 174.900 0.211 0.000 1.119 159 G CA 0.653 45.931 45.100 0.296 0.000 0.766 159 G HN 0.657 nan 8.290 nan 0.000 0.552 160 H N 0.006 119.182 119.070 0.177 0.000 2.518 160 H HA 0.130 4.692 4.556 0.010 0.000 0.292 160 H C 2.267 177.612 175.328 0.028 0.000 1.068 160 H CA 1.018 57.136 56.048 0.116 0.000 1.275 160 H CB -0.392 29.397 29.762 0.045 0.000 1.375 160 H HN 0.310 nan 8.280 nan 0.000 0.563 161 A N 1.104 123.669 122.820 -0.425 0.000 2.014 161 A HA -0.158 4.168 4.320 0.010 0.000 0.218 161 A C 2.439 179.924 177.584 -0.165 0.000 1.163 161 A CA 1.120 53.030 52.037 -0.212 0.000 0.652 161 A CB -0.447 18.581 19.000 0.046 0.000 0.808 161 A HN 0.462 nan 8.150 nan 0.000 0.449 162 Q N -1.385 118.216 119.800 -0.332 0.000 2.248 162 Q HA -0.195 4.151 4.340 0.010 0.000 0.208 162 Q C 1.084 176.579 176.000 -0.841 0.000 0.984 162 Q CA 2.213 57.583 55.803 -0.722 0.000 0.875 162 Q CB -0.371 27.498 28.738 -1.449 0.000 0.910 162 Q HN 0.809 nan 8.270 nan 0.000 0.433 163 Y N -3.199 116.978 120.300 -0.206 0.000 2.740 163 Y HA 0.129 4.685 4.550 0.010 0.000 0.257 163 Y C 1.992 177.817 175.900 -0.126 0.000 1.064 163 Y CA 0.281 58.290 58.100 -0.151 0.000 1.351 163 Y CB -0.111 38.270 38.460 -0.131 0.000 1.439 163 Y HN -0.179 nan 8.280 nan 0.000 0.488 164 V N 0.558 120.467 119.914 -0.008 0.000 2.324 164 V HA -0.290 3.836 4.120 0.010 0.000 0.250 164 V C 0.936 176.908 176.094 -0.204 0.000 1.060 164 V CA 2.127 64.328 62.300 -0.166 0.000 1.042 164 V CB -0.615 31.033 31.823 -0.292 0.000 0.650 164 V HN 0.522 nan 8.190 nan 0.000 0.450 165 H N -0.063 119.039 119.070 0.053 0.000 2.469 165 H HA 0.218 4.780 4.556 0.010 0.000 0.286 165 H C 1.949 177.302 175.328 0.042 0.000 1.106 165 H CA 0.066 56.156 56.048 0.070 0.000 1.055 165 H CB -0.178 29.704 29.762 0.200 0.000 1.618 165 H HN 0.579 nan 8.280 nan 0.000 0.559 166 R N 0.474 121.000 120.500 0.043 0.000 2.139 166 R HA -0.094 4.252 4.340 0.010 0.000 0.243 166 R C 1.882 178.180 176.300 -0.003 0.000 1.145 166 R CA 1.385 57.461 56.100 -0.040 0.000 0.976 166 R CB -0.392 29.854 30.300 -0.089 0.000 0.866 166 R HN 0.115 nan 8.270 nan 0.000 0.449 167 A N 1.205 124.051 122.820 0.042 0.000 1.972 167 A HA -0.108 4.218 4.320 0.010 0.000 0.219 167 A C 1.630 179.242 177.584 0.048 0.000 1.169 167 A CA 1.462 53.521 52.037 0.037 0.000 0.635 167 A CB -0.281 18.747 19.000 0.047 0.000 0.810 167 A HN 0.461 nan 8.150 nan 0.000 0.446 168 N N -1.249 117.515 118.700 0.106 0.000 2.454 168 N HA 0.171 4.917 4.740 0.010 0.000 0.177 168 N C 1.356 176.862 175.510 -0.008 0.000 1.049 168 N CA 1.092 54.201 53.050 0.098 0.000 0.887 168 N CB 0.260 38.922 38.487 0.292 0.000 1.095 168 N HN 0.425 nan 8.380 nan 0.000 0.446 169 A N 0.145 122.980 122.820 0.024 0.000 2.358 169 A HA 0.119 4.445 4.320 0.010 0.000 0.223 169 A C 0.827 178.348 177.584 -0.104 0.000 1.218 169 A CA -0.211 51.793 52.037 -0.056 0.000 0.942 169 A CB 0.234 19.271 19.000 0.062 0.000 1.005 169 A HN 0.147 nan 8.150 nan 0.000 0.514 170 Q N 1.267 120.997 119.800 -0.116 0.000 2.263 170 Q HA 0.226 4.572 4.340 0.010 0.000 0.289 170 Q C -0.204 175.716 176.000 -0.133 0.000 1.061 170 Q CA 0.694 56.391 55.803 -0.177 0.000 0.927 170 Q CB 0.276 28.914 28.738 -0.167 0.000 1.154 170 Q HN 0.332 nan 8.270 nan 0.000 0.378 171 T N 1.631 116.114 114.554 -0.119 0.000 2.863 171 T HA 0.184 4.540 4.350 0.010 0.000 0.285 171 T C 0.152 174.834 174.700 -0.031 0.000 1.009 171 T CA -0.733 61.327 62.100 -0.066 0.000 0.989 171 T CB 0.949 69.793 68.868 -0.041 0.000 1.004 171 T HN 0.718 nan 8.240 nan 0.000 0.455 172 D N 2.836 123.217 120.400 -0.032 0.000 2.352 172 D HA 0.164 4.810 4.640 0.010 0.000 0.232 172 D C 1.203 177.508 176.300 0.009 0.000 1.055 172 D CA 0.200 54.193 54.000 -0.012 0.000 0.891 172 D CB -0.141 40.645 40.800 -0.024 0.000 0.897 172 D HN 0.498 nan 8.370 nan 0.000 0.529 173 A N -0.761 122.067 122.820 0.014 0.000 2.465 173 A HA 0.247 4.573 4.320 0.010 0.000 0.255 173 A C 1.166 178.768 177.584 0.030 0.000 1.274 173 A CA -0.597 51.440 52.037 -0.000 0.000 0.920 173 A CB -0.829 18.142 19.000 -0.048 0.000 1.033 173 A HN 0.176 nan 8.150 nan 0.000 0.516 174 F N 2.147 122.053 119.950 -0.073 0.000 2.216 174 F HA -0.176 4.357 4.527 0.010 0.000 0.300 174 F C 1.858 177.638 175.800 -0.033 0.000 1.085 174 F CA 2.023 59.984 58.000 -0.065 0.000 1.326 174 F CB 0.257 39.205 39.000 -0.086 0.000 1.027 174 F HN 0.464 nan 8.300 nan 0.000 0.497 175 D N -0.377 120.059 120.400 0.060 0.000 2.352 175 D HA -0.091 4.555 4.640 0.010 0.000 0.232 175 D C 1.447 177.702 176.300 -0.075 0.000 1.055 175 D CA 0.394 54.387 54.000 -0.012 0.000 0.891 175 D CB -0.603 40.237 40.800 0.066 0.000 0.897 175 D HN 0.357 nan 8.370 nan 0.000 0.529 176 R N -0.190 120.249 120.500 -0.102 0.000 2.472 176 R HA 0.284 4.630 4.340 0.010 0.000 0.279 176 R C 0.530 176.748 176.300 -0.137 0.000 0.953 176 R CA -0.541 55.501 56.100 -0.097 0.000 1.088 176 R CB 0.587 30.845 30.300 -0.069 0.000 1.197 176 R HN 0.130 nan 8.270 nan 0.000 0.536 177 L N 2.908 123.995 121.223 -0.227 0.000 2.720 177 L HA -0.158 4.188 4.340 0.010 0.000 0.289 177 L C -0.315 176.468 176.870 -0.145 0.000 1.232 177 L CA 1.191 55.884 54.840 -0.244 0.000 0.915 177 L CB 0.244 42.045 42.059 -0.430 0.000 1.184 177 L HN 0.182 nan 8.230 nan 0.000 0.491 178 E N 6.022 126.166 120.200 -0.093 0.000 2.151 178 E HA 0.465 4.821 4.350 0.010 0.000 0.275 178 E C -0.802 175.787 176.600 -0.018 0.000 0.936 178 E CA -0.726 55.648 56.400 -0.044 0.000 0.777 178 E CB 1.629 31.322 29.700 -0.011 0.000 1.108 178 E HN 0.448 nan 8.360 nan 0.000 0.401 179 R N 2.368 122.860 120.500 -0.012 0.000 2.476 179 R HA 0.291 4.637 4.340 0.010 0.000 0.305 179 R C -0.935 175.376 176.300 0.019 0.000 0.965 179 R CA -0.475 55.629 56.100 0.006 0.000 0.867 179 R CB 1.934 32.228 30.300 -0.011 0.000 1.176 179 R HN 0.581 nan 8.270 nan 0.000 0.447 180 E N 2.582 122.804 120.200 0.036 0.000 2.288 180 E HA 0.454 4.810 4.350 0.010 0.000 0.268 180 E C -1.397 175.225 176.600 0.037 0.000 0.885 180 E CA -0.837 55.583 56.400 0.033 0.000 0.767 180 E CB 2.274 31.996 29.700 0.037 0.000 1.220 180 E HN 0.189 nan 8.360 nan 0.000 0.427 181 V N 5.153 125.085 119.914 0.030 0.000 2.483 181 V HA 0.415 4.541 4.120 0.010 0.000 0.297 181 V C -0.360 175.752 176.094 0.031 0.000 1.027 181 V CA -0.646 61.674 62.300 0.033 0.000 0.855 181 V CB 1.422 33.260 31.823 0.024 0.000 0.995 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 I N 4.955 125.548 120.570 0.039 0.000 2.382 182 I HA 0.438 4.614 4.170 0.010 0.000 0.286 182 I C -0.457 175.691 176.117 0.052 0.000 1.002 182 I CA -0.890 60.432 61.300 0.037 0.000 1.135 182 I CB 1.855 39.873 38.000 0.029 0.000 1.288 182 I HN 0.254 nan 8.210 nan 0.000 0.448 183 V N 5.786 125.728 119.914 0.048 0.000 2.385 183 V HA 0.447 4.573 4.120 0.010 0.000 0.269 183 V C 0.960 177.093 176.094 0.065 0.000 1.043 183 V CA -0.278 62.060 62.300 0.064 0.000 0.906 183 V CB 0.822 32.674 31.823 0.049 0.000 0.995 183 V HN 0.923 nan 8.190 nan 0.000 0.467 184 G N 2.648 111.501 108.800 0.087 0.000 2.532 184 G HA2 0.265 4.231 3.960 0.010 0.000 0.291 184 G HA3 0.265 4.231 3.960 0.010 0.000 0.291 184 G C -0.573 174.377 174.900 0.084 0.000 1.349 184 G CA -0.475 44.668 45.100 0.072 0.000 1.038 184 G HN 0.585 nan 8.290 nan 0.000 0.518 185 D N 0.046 120.485 120.400 0.065 0.000 2.352 185 D HA 0.390 5.036 4.640 0.010 0.000 0.245 185 D C 1.246 177.595 176.300 0.081 0.000 1.224 185 D CA 1.200 55.243 54.000 0.072 0.000 0.879 185 D CB 0.489 41.318 40.800 0.048 0.000 1.057 185 D HN 0.798 nan 8.370 nan 0.000 0.491 186 G N 3.555 112.438 108.800 0.138 0.000 2.153 186 G HA2 -0.277 3.689 3.960 0.010 0.000 0.252 186 G HA3 -0.277 3.689 3.960 0.010 0.000 0.252 186 G C 0.298 175.246 174.900 0.079 0.000 0.994 186 G CA 0.503 45.682 45.100 0.131 0.000 0.698 186 G HN 0.564 nan 8.290 nan 0.000 0.521 187 E N -0.908 119.413 120.200 0.202 0.000 2.335 187 E HA 0.664 5.020 4.350 0.010 0.000 0.280 187 E C -1.147 175.636 176.600 0.306 0.000 0.918 187 E CA -0.971 55.556 56.400 0.212 0.000 0.765 187 E CB 1.537 31.277 29.700 0.066 0.000 1.218 187 E HN 0.229 nan 8.360 nan 0.000 0.425 188 I N 3.308 124.122 120.570 0.407 0.000 2.512 188 I HA 0.215 4.391 4.170 0.010 0.000 0.287 188 I C -0.988 175.258 176.117 0.215 0.000 1.069 188 I CA -0.487 60.972 61.300 0.264 0.000 1.056 188 I CB 2.106 40.226 38.000 0.201 0.000 1.229 188 I HN 0.445 nan 8.210 nan 0.000 0.429 189 Q N 4.948 124.827 119.800 0.132 0.000 2.325 189 Q HA 0.718 5.063 4.340 0.010 0.000 0.262 189 Q C -0.506 175.550 176.000 0.092 0.000 0.968 189 Q CA -0.556 55.313 55.803 0.109 0.000 0.877 189 Q CB 2.259 31.037 28.738 0.065 0.000 1.253 189 Q HN 0.711 nan 8.270 nan 0.000 0.448 190 A N 4.267 127.150 122.820 0.106 0.000 2.249 190 A HA 0.582 4.907 4.320 0.010 0.000 0.314 190 A C -0.780 176.869 177.584 0.108 0.000 1.290 190 A CA -0.578 51.514 52.037 0.093 0.000 0.893 190 A CB 0.233 19.288 19.000 0.093 0.000 1.165 190 A HN 0.741 nan 8.150 nan 0.000 0.530 191 L N 2.926 124.207 121.223 0.096 0.000 2.317 191 L HA 0.642 4.988 4.340 0.010 0.000 0.281 191 L C -0.266 176.677 176.870 0.121 0.000 1.024 191 L CA -0.225 54.688 54.840 0.122 0.000 0.810 191 L CB 1.525 43.645 42.059 0.102 0.000 1.240 191 L HN 0.691 nan 8.230 nan 0.000 0.427 192 M N 3.543 123.237 119.600 0.157 0.000 2.259 192 M HA 0.440 4.926 4.480 0.010 0.000 0.304 192 M C -0.797 175.588 176.300 0.141 0.000 1.019 192 M CA -0.467 54.897 55.300 0.106 0.000 0.922 192 M CB 2.602 35.243 32.600 0.068 0.000 1.600 192 M HN 0.391 nan 8.290 nan 0.000 0.433 193 K N 3.863 124.302 120.400 0.066 0.000 2.293 193 K HA 0.605 4.930 4.320 0.010 0.000 0.267 193 K C -1.490 175.007 176.600 -0.172 0.000 1.010 193 K CA -0.497 55.742 56.287 -0.078 0.000 0.875 193 K CB 0.880 33.386 32.500 0.009 0.000 1.106 193 K HN 0.717 nan 8.250 nan 0.000 0.450 194 I N 7.466 127.883 120.570 -0.255 0.000 2.287 194 I HA 0.241 4.417 4.170 0.010 0.000 0.290 194 I C -2.093 173.862 176.117 -0.270 0.000 1.069 194 I CA -2.024 59.147 61.300 -0.216 0.000 1.237 194 I CB 1.020 38.927 38.000 -0.156 0.000 1.418 194 I HN 0.406 nan 8.210 nan 0.000 0.481 195 P HA 0.309 nan 4.420 nan 0.000 0.297 195 P C 0.632 177.854 177.300 -0.131 0.000 1.319 195 P CA -0.207 62.783 63.100 -0.183 0.000 0.810 195 P CB 1.762 33.390 31.700 -0.120 0.000 0.947 196 G N 2.063 110.784 108.800 -0.132 0.000 2.175 196 G HA2 -0.140 3.825 3.960 0.010 0.000 0.244 196 G HA3 -0.140 3.825 3.960 0.010 0.000 0.244 196 G C 0.449 175.303 174.900 -0.077 0.000 0.982 196 G CA -0.196 44.851 45.100 -0.087 0.000 0.641 196 G HN 0.862 nan 8.290 nan 0.000 0.527 197 G N -0.260 108.485 108.800 -0.092 0.000 2.562 197 G HA2 0.627 4.593 3.960 0.010 0.000 0.275 197 G HA3 0.627 4.593 3.960 0.010 0.000 0.275 197 G C 0.589 175.445 174.900 -0.074 0.000 1.196 197 G CA 0.771 45.826 45.100 -0.074 0.000 0.908 197 G HN 1.380 nan 8.290 nan 0.000 0.524 198 T N 0.034 114.551 114.554 -0.061 0.000 2.901 198 T HA 0.411 4.767 4.350 0.010 0.000 0.301 198 T C -1.964 172.688 174.700 -0.079 0.000 1.012 198 T CA -1.254 60.809 62.100 -0.062 0.000 1.135 198 T CB 1.230 70.069 68.868 -0.049 0.000 0.936 198 T HN 0.338 nan 8.240 nan 0.000 0.539 199 P HA 0.120 nan 4.420 nan 0.000 0.267 199 P C 0.362 177.591 177.300 -0.119 0.000 1.200 199 P CA -0.312 62.720 63.100 -0.114 0.000 0.772 199 P CB 0.403 32.037 31.700 -0.110 0.000 0.855 200 S N 1.021 116.630 115.700 -0.151 0.000 2.587 200 S HA 0.024 4.500 4.470 0.010 0.000 0.260 200 S C 1.537 176.046 174.600 -0.152 0.000 1.353 200 S CA -0.532 57.577 58.200 -0.151 0.000 0.995 200 S CB -0.201 62.887 63.200 -0.186 0.000 0.912 200 S HN 0.227 nan 8.310 nan 0.000 0.568 201 V N 1.168 121.010 119.914 -0.119 0.000 2.324 201 V HA -0.176 3.950 4.120 0.010 0.000 0.250 201 V C 2.310 178.322 176.094 -0.138 0.000 1.060 201 V CA 2.274 64.518 62.300 -0.093 0.000 1.042 201 V CB -1.013 30.781 31.823 -0.048 0.000 0.650 201 V HN 0.817 nan 8.190 nan 0.000 0.450 202 L N -1.103 119.981 121.223 -0.232 0.000 2.095 202 L HA -0.034 4.312 4.340 0.010 0.000 0.204 202 L C 2.250 178.741 176.870 -0.632 0.000 1.080 202 L CA 1.780 56.390 54.840 -0.384 0.000 0.759 202 L CB -0.403 41.329 42.059 -0.545 0.000 0.914 202 L HN 0.158 nan 8.230 nan 0.000 0.439 203 M N -0.573 118.667 119.600 -0.599 0.000 2.229 203 M HA -0.067 4.419 4.480 0.010 0.000 0.264 203 M C 2.400 178.559 176.300 -0.235 0.000 1.063 203 M CA 1.496 56.476 55.300 -0.534 0.000 1.114 203 M CB -1.747 30.642 32.600 -0.351 0.000 1.387 203 M HN 0.404 nan 8.290 nan 0.000 0.420 204 A N 0.607 123.324 122.820 -0.171 0.000 1.877 204 A HA -0.192 4.134 4.320 0.010 0.000 0.216 204 A C 2.331 179.900 177.584 -0.024 0.000 1.186 204 A CA 1.787 53.776 52.037 -0.081 0.000 0.620 204 A CB -0.537 18.422 19.000 -0.068 0.000 0.822 204 A HN 0.449 nan 8.150 nan 0.000 0.443 205 K N -1.195 119.197 120.400 -0.013 0.000 2.009 205 K HA -0.141 4.185 4.320 0.010 0.000 0.210 205 K C 1.688 178.422 176.600 0.222 0.000 1.049 205 K CA 1.642 57.983 56.287 0.090 0.000 0.929 205 K CB -0.435 32.128 32.500 0.105 0.000 0.714 205 K HN 0.397 nan 8.250 nan 0.000 0.440 206 F N 1.081 120.992 119.950 -0.064 0.000 2.111 206 F HA -0.209 4.324 4.527 0.010 0.000 0.300 206 F C 1.848 177.504 175.800 -0.239 0.000 1.088 206 F CA 1.324 59.214 58.000 -0.183 0.000 1.243 206 F CB -0.708 38.068 39.000 -0.373 0.000 0.996 206 F HN -0.007 nan 8.300 nan 0.000 0.483 207 L N -0.652 120.592 121.223 0.035 0.000 2.611 207 L HA 0.136 4.482 4.340 0.010 0.000 0.229 207 L C 0.534 177.403 176.870 -0.001 0.000 1.137 207 L CA 0.076 54.898 54.840 -0.030 0.000 0.901 207 L CB -0.363 41.673 42.059 -0.039 0.000 1.098 207 L HN 0.073 nan 8.230 nan 0.000 0.456 208 R N 0.227 120.747 120.500 0.033 0.000 3.333 208 R HA -0.235 4.111 4.340 0.010 0.000 0.256 208 R C 1.068 177.378 176.300 0.018 0.000 1.010 208 R CA 0.289 56.411 56.100 0.036 0.000 0.680 208 R CB -2.274 28.046 30.300 0.033 0.000 1.102 208 R HN 0.636 nan 8.270 nan 0.000 0.440 209 G N -1.463 107.343 108.800 0.010 0.000 2.279 209 G HA2 -0.278 3.688 3.960 0.010 0.000 0.223 209 G HA3 -0.278 3.688 3.960 0.010 0.000 0.223 209 G C 0.361 175.255 174.900 -0.011 0.000 1.015 209 G CA 0.026 45.126 45.100 0.000 0.000 0.621 209 G HN 1.042 nan 8.290 nan 0.000 0.506 210 A N 1.272 124.084 122.820 -0.012 0.000 2.583 210 A HA 0.376 4.702 4.320 0.010 0.000 0.249 210 A C 1.411 178.980 177.584 -0.026 0.000 1.035 210 A CA 1.378 53.404 52.037 -0.017 0.000 0.777 210 A CB -0.012 18.977 19.000 -0.018 0.000 0.942 210 A HN 1.044 nan 8.150 nan 0.000 0.516 211 N N 1.981 120.667 118.700 -0.023 0.000 2.325 211 N HA -0.020 4.726 4.740 0.010 0.000 0.182 211 N C 0.528 176.019 175.510 -0.030 0.000 1.088 211 N CA 0.746 53.779 53.050 -0.028 0.000 0.879 211 N CB -0.510 37.965 38.487 -0.021 0.000 0.983 211 N HN 0.686 nan 8.380 nan 0.000 0.471 212 T N -0.726 113.812 114.554 -0.027 0.000 2.882 212 T HA 0.419 4.774 4.350 0.010 0.000 0.287 212 T C -2.765 171.915 174.700 -0.034 0.000 1.014 212 T CA -1.568 60.516 62.100 -0.026 0.000 1.049 212 T CB 1.071 69.928 68.868 -0.018 0.000 1.001 212 T HN -0.147 nan 8.240 nan 0.000 0.525 213 P HA 0.309 nan 4.420 nan 0.000 0.266 213 P C -0.453 176.815 177.300 -0.053 0.000 1.195 213 P CA -0.430 62.642 63.100 -0.046 0.000 0.768 213 P CB 0.421 32.097 31.700 -0.039 0.000 0.838 214 V N -0.565 119.302 119.914 -0.079 0.000 3.126 214 V HA 0.647 4.772 4.120 0.010 0.000 0.314 214 V C -0.591 175.405 176.094 -0.164 0.000 1.138 214 V CA -0.937 61.304 62.300 -0.098 0.000 1.034 214 V CB 2.344 34.105 31.823 -0.104 0.000 1.075 214 V HN 0.206 nan 8.190 nan 0.000 0.442 215 D N 1.210 121.468 120.400 -0.236 0.000 2.163 215 D HA 0.774 5.419 4.640 0.010 0.000 0.248 215 D C -0.249 175.622 176.300 -0.716 0.000 1.035 215 D CA 0.168 53.864 54.000 -0.507 0.000 0.872 215 D CB 1.934 42.356 40.800 -0.630 0.000 1.183 215 D HN 1.116 nan 8.370 nan 0.000 0.445 216 A N 2.178 124.547 122.820 -0.752 0.000 2.365 216 A HA 0.668 4.994 4.320 0.010 0.000 0.318 216 A C -1.257 175.963 177.584 -0.607 0.000 1.091 216 A CA -0.851 50.874 52.037 -0.521 0.000 0.763 216 A CB 1.557 20.407 19.000 -0.251 0.000 1.248 216 A HN 0.458 nan 8.150 nan 0.000 0.442 217 W N 1.399 122.727 121.300 0.046 0.000 2.656 217 W HA 0.390 5.055 4.660 0.010 0.000 0.327 217 W C -1.024 175.553 176.519 0.098 0.000 1.041 217 W CA -0.851 56.557 57.345 0.106 0.000 1.229 217 W CB 2.073 31.669 29.460 0.227 0.000 1.397 217 W HN 0.660 nan 8.180 nan 0.000 0.479 218 N N 2.609 121.490 118.700 0.302 0.000 2.804 218 N HA 0.134 4.879 4.740 0.010 0.000 0.251 218 N C -0.987 174.680 175.510 0.262 0.000 1.250 218 N CA -0.274 52.918 53.050 0.236 0.000 0.820 218 N CB 0.790 39.361 38.487 0.141 0.000 1.156 218 N HN 0.200 nan 8.380 nan 0.000 0.512 219 D N 0.990 121.594 120.400 0.340 0.000 2.225 219 D HA 0.415 5.061 4.640 0.010 0.000 0.249 219 D C 0.052 176.501 176.300 0.249 0.000 1.052 219 D CA -0.110 54.053 54.000 0.272 0.000 0.909 219 D CB 2.110 43.062 40.800 0.254 0.000 1.186 219 D HN 0.299 nan 8.370 nan 0.000 0.431 220 I N 0.502 121.192 120.570 0.200 0.000 2.582 220 I HA 0.307 4.483 4.170 0.010 0.000 0.292 220 I C -0.970 175.263 176.117 0.194 0.000 1.066 220 I CA -0.871 60.555 61.300 0.211 0.000 1.053 220 I CB 1.842 39.970 38.000 0.213 0.000 1.241 220 I HN 0.092 nan 8.210 nan 0.000 0.421 221 R N 6.485 127.106 120.500 0.202 0.000 2.445 221 R HA 0.324 4.670 4.340 0.010 0.000 0.308 221 R C -2.113 174.359 176.300 0.287 0.000 0.961 221 R CA -0.558 55.655 56.100 0.188 0.000 0.862 221 R CB 1.358 31.707 30.300 0.082 0.000 1.144 221 R HN 0.711 nan 8.270 nan 0.000 0.447 222 W N 4.962 126.324 121.300 0.104 0.000 2.573 222 W HA 0.428 5.093 4.660 0.009 0.000 0.326 222 W C -1.433 175.153 176.519 0.112 0.000 1.049 222 W CA -0.517 56.908 57.345 0.133 0.000 1.220 222 W CB 1.301 30.836 29.460 0.124 0.000 1.373 222 W HN 0.623 nan 8.180 nan 0.000 0.507 223 N N 3.745 122.004 118.700 -0.735 0.000 2.292 223 N HA 0.288 5.034 4.740 0.010 0.000 0.303 223 N C -1.113 173.488 175.510 -1.516 0.000 1.140 223 N CA -1.118 51.334 53.050 -0.996 0.000 0.788 223 N CB 1.818 40.074 38.487 -0.385 0.000 1.361 223 N HN 0.426 nan 8.380 nan 0.000 0.489 224 K N -0.102 119.548 120.400 -1.249 0.000 2.355 224 K HA 0.152 4.478 4.320 0.010 0.000 0.270 224 K C -0.026 176.403 176.600 -0.284 0.000 1.003 224 K CA -0.437 55.480 56.287 -0.617 0.000 0.957 224 K CB 0.647 33.036 32.500 -0.185 0.000 0.939 224 K HN 0.208 nan 8.250 nan 0.000 0.482 225 V N 1.266 121.106 119.914 -0.124 0.000 2.599 225 V HA -0.103 4.023 4.120 0.010 0.000 0.245 225 V C 0.932 177.306 176.094 0.468 0.000 1.046 225 V CA 1.552 63.962 62.300 0.183 0.000 1.065 225 V CB -0.019 31.938 31.823 0.223 0.000 0.703 225 V HN 1.020 nan 8.190 nan 0.000 0.464 226 S N -0.830 115.066 115.700 0.327 0.000 2.686 226 S HA 0.662 5.138 4.470 0.010 0.000 0.223 226 S C -0.319 174.512 174.600 0.385 0.000 0.885 226 S CA 0.125 58.640 58.200 0.525 0.000 1.115 226 S CB 0.541 64.139 63.200 0.664 0.000 1.459 226 S HN 0.479 nan 8.310 nan 0.000 0.444 227 A N 1.909 124.875 122.820 0.243 0.000 2.319 227 A HA 0.888 5.214 4.320 0.010 0.000 0.310 227 A C -0.555 177.275 177.584 0.410 0.000 1.152 227 A CA -0.491 51.758 52.037 0.354 0.000 0.783 227 A CB 0.965 20.223 19.000 0.431 0.000 1.184 227 A HN 0.599 nan 8.150 nan 0.000 0.474 228 M N 2.013 121.945 119.600 0.554 0.000 2.464 228 M HA 0.573 5.058 4.480 0.010 0.000 0.308 228 M C -1.290 175.375 176.300 0.609 0.000 1.127 228 M CA -0.700 54.913 55.300 0.521 0.000 0.913 228 M CB 2.423 35.316 32.600 0.488 0.000 1.689 228 M HN 0.577 nan 8.290 nan 0.000 0.445 229 L N 4.033 125.493 121.223 0.396 0.000 2.406 229 L HA 0.597 4.942 4.340 0.010 0.000 0.272 229 L C -0.956 176.092 176.870 0.298 0.000 0.980 229 L CA -0.254 54.786 54.840 0.334 0.000 0.831 229 L CB 1.225 43.265 42.059 -0.032 0.000 1.253 229 L HN 0.829 nan 8.230 nan 0.000 0.406 230 N N 3.552 122.480 118.700 0.380 0.000 2.518 230 N HA 0.518 5.264 4.740 0.010 0.000 0.284 230 N C -1.483 174.252 175.510 0.375 0.000 1.230 230 N CA -0.478 52.779 53.050 0.345 0.000 0.941 230 N CB 1.223 39.907 38.487 0.329 0.000 1.219 230 N HN 0.414 nan 8.380 nan 0.000 0.560 231 F N 0.525 120.582 119.950 0.177 0.000 2.659 231 F HA 0.519 5.052 4.527 0.010 0.000 0.342 231 F C -1.676 174.253 175.800 0.215 0.000 1.168 231 F CA -1.071 57.019 58.000 0.150 0.000 1.003 231 F CB 0.733 39.764 39.000 0.052 0.000 1.267 231 F HN 0.320 nan 8.300 nan 0.000 0.463 232 I N 5.695 126.220 120.570 -0.075 0.000 2.355 232 I HA 0.666 4.842 4.170 0.010 0.000 0.288 232 I C -0.221 175.865 176.117 -0.051 0.000 0.999 232 I CA -0.617 60.697 61.300 0.023 0.000 1.163 232 I CB 0.794 38.885 38.000 0.151 0.000 1.316 232 I HN 0.688 nan 8.210 nan 0.000 0.454 233 A N 5.936 128.762 122.820 0.009 0.000 2.475 233 A HA 0.874 5.200 4.320 0.010 0.000 0.301 233 A C -1.409 176.350 177.584 0.292 0.000 1.059 233 A CA -0.631 51.472 52.037 0.110 0.000 0.710 233 A CB 2.478 21.482 19.000 0.007 0.000 1.288 233 A HN 0.439 nan 8.150 nan 0.000 0.408 234 V N 0.075 120.135 119.914 0.243 0.000 3.049 234 V HA 0.932 5.058 4.120 0.010 0.000 0.309 234 V C -0.816 175.381 176.094 0.172 0.000 1.148 234 V CA 0.429 62.809 62.300 0.134 0.000 0.990 234 V CB 2.073 33.897 31.823 0.001 0.000 1.039 234 V HN 2.349 nan 8.190 nan 0.000 0.430 235 A N 5.929 128.823 122.820 0.124 0.000 2.582 235 A HA 0.826 5.152 4.320 0.010 0.000 0.297 235 A C -3.230 174.392 177.584 0.064 0.000 1.059 235 A CA -1.112 51.012 52.037 0.146 0.000 0.705 235 A CB 1.909 21.106 19.000 0.328 0.000 1.279 235 A HN 0.573 nan 8.150 nan 0.000 0.404 236 P HA -0.045 nan 4.420 nan 0.000 0.263 236 P C 0.011 177.329 177.300 0.029 0.000 1.168 236 P CA 0.510 63.623 63.100 0.022 0.000 0.759 236 P CB 0.330 32.046 31.700 0.026 0.000 0.782 237 E N 2.079 122.276 120.200 -0.005 0.000 2.568 237 E HA 0.031 4.386 4.350 0.010 0.000 0.262 237 E C 1.012 177.630 176.600 0.031 0.000 0.961 237 E CA 0.992 57.385 56.400 -0.012 0.000 0.945 237 E CB -0.431 29.253 29.700 -0.027 0.000 0.924 237 E HN 0.799 nan 8.360 nan 0.000 0.467 238 G N 3.212 112.044 108.800 0.054 0.000 2.246 238 G HA2 -0.266 3.700 3.960 0.010 0.000 0.273 238 G HA3 -0.266 3.700 3.960 0.010 0.000 0.273 238 G C 0.105 175.066 174.900 0.101 0.000 1.055 238 G CA 0.634 45.780 45.100 0.077 0.000 0.851 238 G HN 0.740 nan 8.290 nan 0.000 0.500 239 T N -1.781 112.866 114.554 0.154 0.000 2.932 239 T HA 0.761 5.117 4.350 0.010 0.000 0.289 239 T C -2.172 172.652 174.700 0.207 0.000 1.039 239 T CA -1.593 60.600 62.100 0.154 0.000 1.024 239 T CB 2.641 71.593 68.868 0.139 0.000 1.090 239 T HN 0.036 nan 8.240 nan 0.000 0.496 240 P HA 0.228 nan 4.420 nan 0.000 0.268 240 P C 0.370 177.652 177.300 -0.030 0.000 1.208 240 P CA -0.404 62.730 63.100 0.056 0.000 0.777 240 P CB 0.571 32.285 31.700 0.024 0.000 0.875 241 K N 1.282 121.541 120.400 -0.235 0.000 2.262 241 K HA -0.088 4.238 4.320 0.010 0.000 0.200 241 K C 1.109 177.544 176.600 -0.275 0.000 1.049 241 K CA 0.881 56.777 56.287 -0.651 0.000 0.979 241 K CB 0.147 32.064 32.500 -0.972 0.000 0.773 241 K HN 0.324 nan 8.250 nan 0.000 0.474 242 E N 0.510 120.623 120.200 -0.145 0.000 2.268 242 E HA -0.145 4.211 4.350 0.010 0.000 0.195 242 E C 1.241 177.875 176.600 0.056 0.000 0.995 242 E CA 0.945 57.322 56.400 -0.039 0.000 0.836 242 E CB 0.056 29.729 29.700 -0.045 0.000 0.763 242 E HN 0.354 nan 8.360 nan 0.000 0.491 243 Q N 0.687 120.512 119.800 0.041 0.000 2.319 243 Q HA 0.131 4.477 4.340 0.010 0.000 0.202 243 Q C -0.006 176.056 176.000 0.103 0.000 0.896 243 Q CA -0.023 55.822 55.803 0.070 0.000 0.942 243 Q CB 0.565 29.334 28.738 0.051 0.000 1.083 243 Q HN 0.193 nan 8.270 nan 0.000 0.510 244 S N 0.754 116.537 115.700 0.138 0.000 2.580 244 S HA 0.286 4.762 4.470 0.010 0.000 0.274 244 S C 0.472 175.176 174.600 0.173 0.000 1.329 244 S CA -0.954 57.353 58.200 0.178 0.000 1.036 244 S CB 0.548 63.883 63.200 0.226 0.000 0.919 244 S HN 0.352 nan 8.310 nan 0.000 0.515 245 I N 1.437 122.042 120.570 0.060 0.000 2.692 245 I HA 0.409 4.584 4.170 0.010 0.000 0.284 245 I C 0.298 176.438 176.117 0.039 0.000 1.159 245 I CA -0.265 61.009 61.300 -0.043 0.000 1.423 245 I CB 0.177 37.999 38.000 -0.297 0.000 1.380 245 I HN 0.918 nan 8.210 nan 0.000 0.580 246 H N 2.716 121.875 119.070 0.149 0.000 3.017 246 H HA 0.512 5.074 4.556 0.010 0.000 0.346 246 H C -1.796 173.676 175.328 0.240 0.000 1.286 246 H CA -1.058 55.025 56.048 0.059 0.000 1.120 246 H CB 1.532 31.132 29.762 -0.270 0.000 1.860 246 H HN 0.651 nan 8.280 nan 0.000 0.542 247 S N 0.939 116.833 115.700 0.324 0.000 2.478 247 S HA 0.409 4.884 4.470 0.010 0.000 0.312 247 S C -0.639 174.136 174.600 0.290 0.000 1.094 247 S CA -0.865 57.505 58.200 0.282 0.000 1.081 247 S CB 0.579 63.927 63.200 0.246 0.000 1.007 247 S HN 0.555 nan 8.310 nan 0.000 0.475 248 R N 2.850 123.540 120.500 0.317 0.000 2.202 248 R HA 0.443 4.789 4.340 0.010 0.000 0.334 248 R C 0.382 176.827 176.300 0.241 0.000 1.036 248 R CA -0.446 55.807 56.100 0.254 0.000 0.878 248 R CB 1.202 31.577 30.300 0.125 0.000 1.067 248 R HN 0.623 nan 8.270 nan 0.000 0.457 249 G N 1.976 110.973 108.800 0.328 0.000 2.347 249 G HA2 0.152 4.118 3.960 0.010 0.000 0.314 249 G HA3 0.152 4.118 3.960 0.010 0.000 0.314 249 G C -0.199 174.946 174.900 0.409 0.000 1.126 249 G CA -0.339 44.989 45.100 0.380 0.000 0.929 249 G HN 0.373 nan 8.290 nan 0.000 0.441 250 T N 3.466 118.154 114.554 0.223 0.000 2.799 250 T HA 0.207 4.563 4.350 0.010 0.000 0.296 250 T C -0.301 174.419 174.700 0.033 0.000 0.947 250 T CA 0.410 62.660 62.100 0.251 0.000 1.141 250 T CB -0.019 68.903 68.868 0.090 0.000 0.891 250 T HN 0.495 nan 8.240 nan 0.000 0.533 251 H N 3.876 123.217 119.070 0.451 0.000 3.036 251 H HA 0.374 4.936 4.556 0.009 0.000 0.295 251 H C -0.637 174.979 175.328 0.479 0.000 1.124 251 H CA -0.368 55.999 56.048 0.531 0.000 1.507 251 H CB 0.779 30.863 29.762 0.538 0.000 1.591 251 H HN 0.464 nan 8.280 nan 0.000 0.510 252 I N 4.376 125.266 120.570 0.532 0.000 2.466 252 I HA 0.255 4.430 4.170 0.010 0.000 0.289 252 I C -0.454 175.964 176.117 0.502 0.000 1.026 252 I CA -0.539 60.999 61.300 0.396 0.000 1.078 252 I CB 2.352 40.412 38.000 0.099 0.000 1.249 252 I HN 0.205 nan 8.210 nan 0.000 0.429 253 L N 5.547 127.015 121.223 0.409 0.000 2.325 253 L HA 0.661 5.007 4.340 0.010 0.000 0.278 253 L C -0.374 176.709 176.870 0.355 0.000 1.023 253 L CA -0.396 54.658 54.840 0.356 0.000 0.811 253 L CB 2.018 44.260 42.059 0.304 0.000 1.249 253 L HN 0.502 nan 8.230 nan 0.000 0.431 254 T N 2.425 117.161 114.554 0.303 0.000 2.879 254 T HA 0.395 4.751 4.350 0.010 0.000 0.290 254 T C -2.664 171.984 174.700 -0.086 0.000 0.993 254 T CA -1.365 60.830 62.100 0.158 0.000 0.975 254 T CB 2.053 71.104 68.868 0.306 0.000 0.981 254 T HN 0.224 nan 8.240 nan 0.000 0.439 255 P HA 0.186 nan 4.420 nan 0.000 0.268 255 P C 0.515 177.591 177.300 -0.374 0.000 1.205 255 P CA -0.017 62.841 63.100 -0.404 0.000 0.771 255 P CB 1.263 32.614 31.700 -0.583 0.000 0.858 256 E N 1.469 121.502 120.200 -0.279 0.000 2.176 256 E HA 0.025 4.380 4.350 0.010 0.000 0.194 256 E C 0.339 176.874 176.600 -0.110 0.000 0.947 256 E CA 0.516 56.777 56.400 -0.232 0.000 0.960 256 E CB 0.266 29.771 29.700 -0.325 0.000 1.002 256 E HN 0.551 nan 8.360 nan 0.000 0.479 257 T N -2.087 112.477 114.554 0.018 0.000 2.841 257 T HA 0.222 4.578 4.350 0.010 0.000 0.276 257 T C 0.930 175.809 174.700 0.298 0.000 1.003 257 T CA -0.273 61.928 62.100 0.169 0.000 0.995 257 T CB 1.315 70.246 68.868 0.106 0.000 1.260 257 T HN 0.198 nan 8.240 nan 0.000 0.581 258 E N -0.088 120.269 120.200 0.262 0.000 2.204 258 E HA 0.001 4.357 4.350 0.010 0.000 0.194 258 E C 1.520 178.190 176.600 0.116 0.000 0.989 258 E CA 1.011 57.503 56.400 0.153 0.000 0.824 258 E CB -0.431 29.258 29.700 -0.018 0.000 0.756 258 E HN 0.726 nan 8.360 nan 0.000 0.477 259 A N 0.450 123.319 122.820 0.082 0.000 2.535 259 A HA 0.281 4.606 4.320 0.010 0.000 0.273 259 A C -0.072 177.523 177.584 0.020 0.000 1.267 259 A CA 0.090 52.153 52.037 0.043 0.000 0.940 259 A CB 0.323 19.339 19.000 0.026 0.000 1.101 259 A HN 0.205 nan 8.150 nan 0.000 0.521 260 S N -1.035 114.672 115.700 0.013 0.000 2.579 260 S HA 0.717 5.193 4.470 0.010 0.000 0.272 260 S C -0.614 173.878 174.600 -0.179 0.000 1.141 260 S CA -0.259 57.882 58.200 -0.099 0.000 0.843 260 S CB 1.253 64.423 63.200 -0.050 0.000 1.122 260 S HN 1.357 nan 8.310 nan 0.000 0.468 261 C N 0.442 119.519 119.300 -0.372 0.000 3.288 261 C HA 0.777 5.243 4.460 0.010 0.000 0.318 261 C C -1.074 173.610 174.990 -0.511 0.000 1.356 261 C CA -0.755 58.047 59.018 -0.359 0.000 1.359 261 C CB 0.639 28.329 27.740 -0.083 0.000 1.688 261 C HN 1.020 nan 8.230 nan 0.000 0.467 262 H N 0.896 119.931 119.070 -0.058 0.000 2.473 262 H HA 0.465 5.026 4.556 0.009 0.000 0.327 262 H C -1.353 173.898 175.328 -0.129 0.000 1.105 262 H CA 0.097 56.089 56.048 -0.094 0.000 1.280 262 H CB 1.276 31.095 29.762 0.096 0.000 1.450 262 H HN 0.758 nan 8.280 nan 0.000 0.492 263 Y N 3.590 123.635 120.300 -0.425 0.000 2.338 263 Y HA 0.261 4.817 4.550 0.010 0.000 0.328 263 Y C -1.704 173.936 175.900 -0.434 0.000 0.965 263 Y CA -2.031 55.931 58.100 -0.230 0.000 1.208 263 Y CB 0.168 38.579 38.460 -0.081 0.000 1.132 263 Y HN 0.386 nan 8.280 nan 0.000 0.469 264 F N 8.376 128.489 119.950 0.273 0.000 2.388 264 F HA 0.468 5.001 4.527 0.009 0.000 0.358 264 F C -0.626 175.089 175.800 -0.141 0.000 1.122 264 F CA -0.895 57.048 58.000 -0.095 0.000 1.056 264 F CB 0.532 39.471 39.000 -0.103 0.000 1.155 264 F HN 0.281 nan 8.300 nan 0.000 0.461 265 F N 0.367 120.195 119.950 -0.202 0.000 2.579 265 F HA 1.040 5.572 4.527 0.010 0.000 0.324 265 F C -0.185 175.497 175.800 -0.196 0.000 1.058 265 F CA -1.663 56.133 58.000 -0.340 0.000 0.944 265 F CB 1.713 40.354 39.000 -0.599 0.000 1.245 265 F HN 0.593 nan 8.300 nan 0.000 0.477 266 G N -0.146 108.661 108.800 0.013 0.000 2.632 266 G HA2 0.481 4.447 3.960 0.010 0.000 0.292 266 G HA3 0.481 4.447 3.960 0.010 0.000 0.292 266 G C -2.185 172.778 174.900 0.104 0.000 1.465 266 G CA -0.856 44.279 45.100 0.059 0.000 0.824 266 G HN 0.898 nan 8.290 nan 0.000 0.509 267 S N -0.321 115.459 115.700 0.134 0.000 2.519 267 S HA 0.713 5.189 4.470 0.010 0.000 0.309 267 S C -0.327 174.326 174.600 0.089 0.000 1.100 267 S CA -0.448 57.837 58.200 0.142 0.000 1.059 267 S CB 1.302 64.594 63.200 0.153 0.000 1.008 267 S HN 0.736 nan 8.310 nan 0.000 0.478 268 S N 4.892 120.654 115.700 0.104 0.000 2.520 268 S HA 0.453 4.929 4.470 0.010 0.000 0.324 268 S C -0.151 174.586 174.600 0.229 0.000 1.069 268 S CA -0.903 57.362 58.200 0.108 0.000 1.121 268 S CB 0.435 63.635 63.200 -0.001 0.000 0.971 268 S HN 0.825 nan 8.310 nan 0.000 0.463 269 R N 2.139 122.695 120.500 0.093 0.000 2.589 269 R HA 0.481 4.827 4.340 0.010 0.000 0.293 269 R C 0.106 176.244 176.300 -0.270 0.000 0.963 269 R CA -0.806 55.193 56.100 -0.169 0.000 0.905 269 R CB 0.529 30.352 30.300 -0.795 0.000 1.144 269 R HN 0.436 nan 8.270 nan 0.000 0.459 270 N N 2.494 120.972 118.700 -0.371 0.000 2.322 270 N HA 0.028 4.774 4.740 0.010 0.000 0.194 270 N C -0.658 174.698 175.510 -0.257 0.000 1.126 270 N CA -0.272 52.472 53.050 -0.510 0.000 0.845 270 N CB -0.144 37.912 38.487 -0.719 0.000 0.976 270 N HN 0.567 nan 8.380 nan 0.000 0.475 271 F N -3.775 116.012 119.950 -0.272 0.000 2.588 271 F HA 0.722 5.255 4.527 0.010 0.000 0.314 271 F C 0.883 176.583 175.800 -0.168 0.000 1.069 271 F CA -1.054 56.821 58.000 -0.209 0.000 0.931 271 F CB 1.152 40.024 39.000 -0.213 0.000 1.260 271 F HN -0.080 nan 8.300 nan 0.000 0.465 272 G N 2.072 110.882 108.800 0.016 0.000 2.366 272 G HA2 -0.307 3.659 3.960 0.010 0.000 0.299 272 G HA3 -0.307 3.659 3.960 0.010 0.000 0.299 272 G C 0.423 175.238 174.900 -0.142 0.000 1.020 272 G CA 0.773 45.848 45.100 -0.041 0.000 1.026 272 G HN 0.846 nan 8.290 nan 0.000 0.512 273 I N -0.569 119.920 120.570 -0.135 0.000 2.394 273 I HA -0.010 4.165 4.170 0.010 0.000 0.251 273 I C 1.176 177.240 176.117 -0.088 0.000 1.136 273 I CA 1.241 62.457 61.300 -0.140 0.000 1.425 273 I CB 0.092 38.016 38.000 -0.127 0.000 1.079 273 I HN 0.196 nan 8.210 nan 0.000 0.425 274 D N 0.789 121.152 120.400 -0.061 0.000 3.123 274 D HA 0.115 4.761 4.640 0.010 0.000 0.305 274 D C -0.494 175.789 176.300 -0.028 0.000 1.373 274 D CA 0.155 54.132 54.000 -0.039 0.000 0.889 274 D CB 0.269 41.052 40.800 -0.028 0.000 1.070 274 D HN 0.110 nan 8.370 nan 0.000 0.494 275 D N 0.889 121.269 120.400 -0.035 0.000 2.473 275 D HA 0.202 4.847 4.640 0.010 0.000 0.253 275 D C -1.952 174.341 176.300 -0.013 0.000 1.233 275 D CA -2.102 51.888 54.000 -0.017 0.000 0.908 275 D CB 2.438 43.232 40.800 -0.011 0.000 1.170 275 D HN -0.138 nan 8.370 nan 0.000 0.558 276 P HA -0.041 nan 4.420 nan 0.000 0.219 276 P C 0.788 178.098 177.300 0.017 0.000 1.150 276 P CA 0.839 63.942 63.100 0.005 0.000 0.814 276 P CB 0.644 32.348 31.700 0.007 0.000 0.787 277 E N -1.072 119.142 120.200 0.023 0.000 2.106 277 E HA -0.143 4.213 4.350 0.010 0.000 0.192 277 E C 1.922 178.553 176.600 0.052 0.000 0.984 277 E CA 1.076 57.499 56.400 0.038 0.000 0.806 277 E CB -0.788 28.934 29.700 0.038 0.000 0.750 277 E HN 0.117 nan 8.360 nan 0.000 0.458 278 M N 0.759 120.385 119.600 0.044 0.000 2.229 278 M HA -0.102 4.384 4.480 0.010 0.000 0.264 278 M C 0.838 177.154 176.300 0.027 0.000 1.063 278 M CA 1.338 56.669 55.300 0.052 0.000 1.114 278 M CB 0.007 32.624 32.600 0.029 0.000 1.387 278 M HN -0.084 nan 8.290 nan 0.000 0.420 279 D N -0.227 120.177 120.400 0.005 0.000 2.116 279 D HA -0.135 4.511 4.640 0.010 0.000 0.193 279 D C 1.950 178.284 176.300 0.056 0.000 0.998 279 D CA 1.823 55.832 54.000 0.015 0.000 0.836 279 D CB -0.731 40.074 40.800 0.008 0.000 0.951 279 D HN 0.550 nan 8.370 nan 0.000 0.449 280 G N 0.438 109.274 108.800 0.059 0.000 2.402 280 G HA2 -0.168 3.798 3.960 0.010 0.000 0.216 280 G HA3 -0.168 3.798 3.960 0.010 0.000 0.216 280 G C 1.918 176.881 174.900 0.104 0.000 1.162 280 G CA 0.604 45.748 45.100 0.073 0.000 0.777 280 G HN 0.221 nan 8.290 nan 0.000 0.539 281 V N 0.644 120.629 119.914 0.118 0.000 2.282 281 V HA -0.185 3.941 4.120 0.010 0.000 0.249 281 V C 2.923 179.151 176.094 0.224 0.000 1.057 281 V CA 1.727 64.127 62.300 0.166 0.000 1.032 281 V CB -0.397 31.538 31.823 0.187 0.000 0.645 281 V HN 0.282 nan 8.190 nan 0.000 0.447 282 L N -0.716 120.632 121.223 0.208 0.000 2.056 282 L HA -0.095 4.250 4.340 0.010 0.000 0.207 282 L C 2.561 179.592 176.870 0.267 0.000 1.078 282 L CA 1.835 56.833 54.840 0.263 0.000 0.749 282 L CB -0.662 41.502 42.059 0.175 0.000 0.901 282 L HN 0.198 nan 8.230 nan 0.000 0.433 283 R N -1.567 119.040 120.500 0.179 0.000 2.092 283 R HA -0.081 4.265 4.340 0.010 0.000 0.231 283 R C 2.446 178.816 176.300 0.116 0.000 1.119 283 R CA 1.144 57.334 56.100 0.150 0.000 0.970 283 R CB -0.458 29.909 30.300 0.113 0.000 0.864 283 R HN 0.233 nan 8.270 nan 0.000 0.440 284 S N 0.599 116.374 115.700 0.124 0.000 2.359 284 S HA -0.221 4.255 4.470 0.010 0.000 0.222 284 S C 1.395 176.053 174.600 0.096 0.000 1.038 284 S CA 1.492 59.752 58.200 0.101 0.000 1.051 284 S CB -0.394 62.878 63.200 0.121 0.000 0.944 284 S HN 0.565 nan 8.310 nan 0.000 0.433 285 W N 2.019 123.326 121.300 0.012 0.000 2.318 285 W HA -0.249 4.416 4.660 0.010 0.000 0.313 285 W C 1.933 178.401 176.519 -0.085 0.000 1.221 285 W CA 1.785 59.115 57.345 -0.026 0.000 1.266 285 W CB -0.734 28.737 29.460 0.018 0.000 1.150 285 W HN 0.430 nan 8.180 nan 0.000 0.496 286 Q N 0.356 120.048 119.800 -0.181 0.000 2.096 286 Q HA -0.180 4.166 4.340 0.010 0.000 0.204 286 Q C 2.624 178.314 176.000 -0.517 0.000 0.982 286 Q CA 2.250 57.791 55.803 -0.437 0.000 0.850 286 Q CB -0.547 28.129 28.738 -0.104 0.000 0.901 286 Q HN 0.347 nan 8.270 nan 0.000 0.422 287 A N 0.404 123.069 122.820 -0.259 0.000 1.873 287 A HA -0.241 4.085 4.320 0.010 0.000 0.215 287 A C 2.006 179.454 177.584 -0.227 0.000 1.186 287 A CA 1.617 53.542 52.037 -0.188 0.000 0.616 287 A CB -0.467 18.495 19.000 -0.063 0.000 0.823 287 A HN 0.249 nan 8.150 nan 0.000 0.442 288 Q N -0.358 119.296 119.800 -0.242 0.000 2.020 288 Q HA 0.098 4.444 4.340 0.010 0.000 0.198 288 Q C 2.071 177.871 176.000 -0.332 0.000 0.974 288 Q CA 2.147 57.820 55.803 -0.218 0.000 0.829 288 Q CB -0.533 28.118 28.738 -0.145 0.000 0.894 288 Q HN 0.510 nan 8.270 nan 0.000 0.433 289 A N -0.044 122.364 122.820 -0.687 0.000 1.843 289 A HA -0.002 4.324 4.320 0.010 0.000 0.213 289 A C 2.072 179.353 177.584 -0.504 0.000 1.202 289 A CA 1.251 52.726 52.037 -0.937 0.000 0.607 289 A CB -0.735 16.812 19.000 -2.422 0.000 0.847 289 A HN 0.402 nan 8.150 nan 0.000 0.445 290 L N -0.802 120.054 121.223 -0.612 0.000 2.179 290 L HA -0.030 4.316 4.340 0.010 0.000 0.208 290 L C 2.092 178.836 176.870 -0.210 0.000 1.096 290 L CA 0.730 55.362 54.840 -0.346 0.000 0.779 290 L CB -0.229 41.427 42.059 -0.672 0.000 0.922 290 L HN 0.242 nan 8.230 nan 0.000 0.443 291 V N -1.115 118.624 119.914 -0.291 0.000 3.379 291 V HA 0.004 4.130 4.120 0.010 0.000 0.249 291 V C 1.977 178.017 176.094 -0.089 0.000 1.184 291 V CA 0.808 63.005 62.300 -0.171 0.000 1.106 291 V CB 0.580 32.291 31.823 -0.187 0.000 0.826 291 V HN 0.276 nan 8.190 nan 0.000 0.465 292 K N 0.094 120.434 120.400 -0.101 0.000 2.230 292 K HA 0.108 4.434 4.320 0.010 0.000 0.219 292 K C 2.047 178.628 176.600 -0.031 0.000 1.033 292 K CA 0.615 56.869 56.287 -0.055 0.000 0.937 292 K CB 0.007 32.474 32.500 -0.055 0.000 1.018 292 K HN 0.267 nan 8.250 nan 0.000 0.463 293 E N 1.244 121.433 120.200 -0.019 0.000 2.049 293 E HA -0.217 4.139 4.350 0.010 0.000 0.198 293 E C 1.644 178.261 176.600 0.029 0.000 1.007 293 E CA 1.570 57.987 56.400 0.028 0.000 0.809 293 E CB -0.031 29.738 29.700 0.116 0.000 0.749 293 E HN 0.231 nan 8.360 nan 0.000 0.450 294 D N 0.267 120.713 120.400 0.076 0.000 2.144 294 D HA -0.127 4.519 4.640 0.010 0.000 0.200 294 D C 1.790 178.084 176.300 -0.011 0.000 0.978 294 D CA 0.779 54.804 54.000 0.041 0.000 0.833 294 D CB -0.101 40.767 40.800 0.114 0.000 0.961 294 D HN 0.053 nan 8.370 nan 0.000 0.470 295 K N 0.768 121.165 120.400 -0.005 0.000 2.044 295 K HA -0.147 4.179 4.320 0.010 0.000 0.210 295 K C 2.049 178.634 176.600 -0.025 0.000 1.049 295 K CA 1.014 57.291 56.287 -0.018 0.000 0.927 295 K CB -0.043 32.450 32.500 -0.012 0.000 0.713 295 K HN -0.067 nan 8.250 nan 0.000 0.443 296 V N 0.576 120.477 119.914 -0.022 0.000 2.332 296 V HA -0.239 3.887 4.120 0.010 0.000 0.248 296 V C 2.293 178.366 176.094 -0.034 0.000 1.055 296 V CA 1.603 63.888 62.300 -0.024 0.000 1.038 296 V CB -0.221 31.591 31.823 -0.020 0.000 0.651 296 V HN 0.168 nan 8.190 nan 0.000 0.450 297 V N 0.432 120.320 119.914 -0.043 0.000 2.283 297 V HA -0.158 3.968 4.120 0.010 0.000 0.243 297 V C 2.503 178.559 176.094 -0.063 0.000 1.039 297 V CA 1.989 64.254 62.300 -0.057 0.000 1.016 297 V CB -0.264 31.515 31.823 -0.074 0.000 0.650 297 V HN 0.540 nan 8.190 nan 0.000 0.449 298 V N -1.676 118.195 119.914 -0.071 0.000 2.548 298 V HA -0.147 3.979 4.120 0.010 0.000 0.249 298 V C 2.079 178.138 176.094 -0.058 0.000 1.055 298 V CA 1.760 64.015 62.300 -0.076 0.000 1.065 298 V CB -0.851 30.915 31.823 -0.095 0.000 0.681 298 V HN 0.580 nan 8.190 nan 0.000 0.462 299 E N 1.239 121.411 120.200 -0.047 0.000 2.106 299 E HA -0.054 4.302 4.350 0.010 0.000 0.192 299 E C 2.402 178.984 176.600 -0.030 0.000 0.984 299 E CA 1.258 57.637 56.400 -0.034 0.000 0.806 299 E CB -0.318 29.368 29.700 -0.024 0.000 0.750 299 E HN 0.710 nan 8.360 nan 0.000 0.458 300 A N 1.242 124.041 122.820 -0.034 0.000 1.930 300 A HA -0.153 4.172 4.320 0.010 0.000 0.217 300 A C 2.142 179.704 177.584 -0.036 0.000 1.175 300 A CA 0.929 52.945 52.037 -0.034 0.000 0.627 300 A CB -0.528 18.450 19.000 -0.038 0.000 0.815 300 A HN 0.131 nan 8.150 nan 0.000 0.443 301 I N -0.643 119.902 120.570 -0.043 0.000 2.226 301 I HA -0.243 3.933 4.170 0.010 0.000 0.245 301 I C 2.519 178.617 176.117 -0.031 0.000 1.100 301 I CA 1.798 63.073 61.300 -0.041 0.000 1.374 301 I CB -0.284 37.684 38.000 -0.053 0.000 1.057 301 I HN 0.391 nan 8.210 nan 0.000 0.413 302 E N 1.421 121.603 120.200 -0.031 0.000 2.153 302 E HA -0.198 4.158 4.350 0.010 0.000 0.194 302 E C 2.189 178.783 176.600 -0.010 0.000 0.988 302 E CA 1.364 57.750 56.400 -0.022 0.000 0.811 302 E CB -0.057 29.629 29.700 -0.023 0.000 0.746 302 E HN 0.261 nan 8.360 nan 0.000 0.466 303 R N -0.518 119.976 120.500 -0.011 0.000 2.235 303 R HA 0.083 4.429 4.340 0.010 0.000 0.213 303 R C 1.651 177.954 176.300 0.005 0.000 1.059 303 R CA 0.772 56.870 56.100 -0.004 0.000 0.997 303 R CB 0.045 30.340 30.300 -0.009 0.000 0.884 303 R HN 0.043 nan 8.270 nan 0.000 0.462 304 R N -0.354 120.147 120.500 0.002 0.000 2.334 304 R HA 0.102 4.448 4.340 0.010 0.000 0.216 304 R C 1.866 178.199 176.300 0.055 0.000 0.905 304 R CA -0.057 56.056 56.100 0.022 0.000 1.064 304 R CB 0.177 30.472 30.300 -0.008 0.000 1.046 304 R HN 0.063 nan 8.270 nan 0.000 0.508 305 R N 0.937 121.454 120.500 0.030 0.000 2.092 305 R HA -0.062 4.284 4.340 0.010 0.000 0.231 305 R C 1.895 178.215 176.300 0.033 0.000 1.119 305 R CA 1.494 57.607 56.100 0.022 0.000 0.970 305 R CB -0.122 30.179 30.300 0.001 0.000 0.864 305 R HN 0.193 nan 8.270 nan 0.000 0.440 306 A N 0.266 123.110 122.820 0.040 0.000 1.883 306 A HA -0.245 4.081 4.320 0.010 0.000 0.217 306 A C 2.031 179.649 177.584 0.057 0.000 1.186 306 A CA 1.480 53.540 52.037 0.037 0.000 0.624 306 A CB -0.937 18.087 19.000 0.039 0.000 0.822 306 A HN 0.619 nan 8.150 nan 0.000 0.444 307 Y N 0.208 120.496 120.300 -0.019 0.000 2.163 307 Y HA -0.149 4.407 4.550 0.010 0.000 0.288 307 Y C 2.457 178.345 175.900 -0.021 0.000 1.136 307 Y CA 1.869 59.958 58.100 -0.019 0.000 1.147 307 Y CB -0.283 38.166 38.460 -0.019 0.000 0.987 307 Y HN 0.068 nan 8.280 nan 0.000 0.509 308 V N 0.830 120.845 119.914 0.168 0.000 2.252 308 V HA -0.356 3.770 4.120 0.010 0.000 0.249 308 V C 2.169 178.247 176.094 -0.027 0.000 1.056 308 V CA 2.470 64.817 62.300 0.079 0.000 1.022 308 V CB -0.611 31.252 31.823 0.066 0.000 0.641 308 V HN 0.474 nan 8.190 nan 0.000 0.445 309 E N 0.058 120.240 120.200 -0.030 0.000 2.077 309 E HA -0.187 4.169 4.350 0.010 0.000 0.193 309 E C 2.215 178.764 176.600 -0.085 0.000 0.989 309 E CA 1.362 57.733 56.400 -0.049 0.000 0.800 309 E CB -0.313 29.365 29.700 -0.036 0.000 0.746 309 E HN 0.606 nan 8.360 nan 0.000 0.452 310 A N 1.112 123.857 122.820 -0.125 0.000 2.119 310 A HA -0.051 4.275 4.320 0.010 0.000 0.216 310 A C 1.556 179.015 177.584 -0.209 0.000 1.152 310 A CA 0.697 52.642 52.037 -0.154 0.000 0.708 310 A CB -0.009 18.894 19.000 -0.162 0.000 0.805 310 A HN 0.126 nan 8.150 nan 0.000 0.460 311 N N -0.774 117.763 118.700 -0.270 0.000 2.187 311 N HA 0.162 4.907 4.740 0.010 0.000 0.212 311 N C 0.722 176.153 175.510 -0.131 0.000 1.152 311 N CA 0.645 53.542 53.050 -0.255 0.000 0.872 311 N CB 0.650 38.869 38.487 -0.447 0.000 1.025 311 N HN 0.502 nan 8.380 nan 0.000 0.514 312 G N 1.998 110.739 108.800 -0.097 0.000 2.273 312 G HA2 -0.272 3.694 3.960 0.010 0.000 0.280 312 G HA3 -0.272 3.694 3.960 0.010 0.000 0.280 312 G C -0.018 174.859 174.900 -0.038 0.000 1.047 312 G CA 0.002 45.067 45.100 -0.058 0.000 0.869 312 G HN 0.312 nan 8.290 nan 0.000 0.502 313 I N -0.189 120.364 120.570 -0.028 0.000 2.428 313 I HA 0.438 4.614 4.170 0.010 0.000 0.289 313 I C 1.039 177.152 176.117 -0.007 0.000 1.019 313 I CA -0.426 60.872 61.300 -0.003 0.000 1.351 313 I CB 0.953 38.973 38.000 0.034 0.000 1.412 313 I HN 0.111 nan 8.210 nan 0.000 0.513 314 R N 5.764 126.259 120.500 -0.008 0.000 2.778 314 R HA 0.549 4.894 4.340 0.010 0.000 0.277 314 R C -2.312 173.980 176.300 -0.012 0.000 0.977 314 R CA -1.608 54.484 56.100 -0.013 0.000 0.950 314 R CB 1.199 31.489 30.300 -0.016 0.000 1.165 314 R HN 0.428 nan 8.270 nan 0.000 0.474 315 P HA 0.205 nan 4.420 nan 0.000 0.274 315 P C -1.387 175.903 177.300 -0.018 0.000 1.231 315 P CA -0.496 62.592 63.100 -0.020 0.000 0.790 315 P CB 1.063 32.747 31.700 -0.027 0.000 0.951 316 A N 3.624 126.434 122.820 -0.017 0.000 2.276 316 A HA 0.597 4.923 4.320 0.010 0.000 0.316 316 A C 0.108 177.683 177.584 -0.015 0.000 1.229 316 A CA -0.652 51.376 52.037 -0.015 0.000 0.851 316 A CB 0.303 19.294 19.000 -0.014 0.000 1.165 316 A HN 0.442 nan 8.150 nan 0.000 0.513 317 M N 2.306 121.898 119.600 -0.013 0.000 2.367 317 M HA 0.508 4.993 4.480 0.010 0.000 0.339 317 M C -0.378 175.919 176.300 -0.006 0.000 1.177 317 M CA -0.115 55.178 55.300 -0.012 0.000 1.068 317 M CB 0.896 33.487 32.600 -0.014 0.000 1.602 317 M HN 0.615 nan 8.290 nan 0.000 0.457 318 L N 0.316 121.539 121.223 -0.000 0.000 2.260 318 L HA 0.455 4.800 4.340 0.010 0.000 0.265 318 L C 1.355 178.232 176.870 0.011 0.000 1.015 318 L CA -0.437 54.408 54.840 0.008 0.000 0.826 318 L CB 1.759 43.828 42.059 0.017 0.000 1.373 318 L HN 0.847 nan 8.230 nan 0.000 0.450 319 S N -1.450 114.259 115.700 0.015 0.000 2.474 319 S HA -0.127 4.349 4.470 0.010 0.000 0.235 319 S C 1.428 176.037 174.600 0.014 0.000 0.997 319 S CA 0.776 58.982 58.200 0.010 0.000 0.949 319 S CB -0.821 62.382 63.200 0.005 0.000 0.766 319 S HN 0.784 nan 8.310 nan 0.000 0.517 320 C N -0.072 119.246 119.300 0.031 0.000 2.626 320 C HA 0.367 4.833 4.460 0.010 0.000 0.266 320 C C 1.442 176.455 174.990 0.039 0.000 1.317 320 C CA -0.462 58.583 59.018 0.045 0.000 1.716 320 C CB -1.046 26.749 27.740 0.091 0.000 1.819 320 C HN 0.331 nan 8.230 nan 0.000 0.578 321 D N 1.135 121.548 120.400 0.021 0.000 2.350 321 D HA -0.028 4.618 4.640 0.010 0.000 0.213 321 D C 2.074 178.370 176.300 -0.007 0.000 1.031 321 D CA 0.460 54.465 54.000 0.008 0.000 0.861 321 D CB -0.245 40.554 40.800 -0.002 0.000 0.926 321 D HN 0.710 nan 8.370 nan 0.000 0.520 322 E N 1.160 121.358 120.200 -0.003 0.000 2.058 322 E HA -0.194 4.162 4.350 0.010 0.000 0.194 322 E C 1.913 178.497 176.600 -0.026 0.000 0.997 322 E CA 1.138 57.530 56.400 -0.013 0.000 0.801 322 E CB 0.140 29.837 29.700 -0.005 0.000 0.746 322 E HN 0.132 nan 8.360 nan 0.000 0.450 323 A N 1.041 123.852 122.820 -0.015 0.000 1.933 323 A HA -0.078 4.248 4.320 0.010 0.000 0.218 323 A C 2.349 179.886 177.584 -0.079 0.000 1.175 323 A CA 1.827 53.847 52.037 -0.029 0.000 0.628 323 A CB -0.652 18.354 19.000 0.011 0.000 0.814 323 A HN 0.426 nan 8.150 nan 0.000 0.444 324 A N -0.753 122.030 122.820 -0.062 0.000 1.929 324 A HA 0.119 4.445 4.320 0.010 0.000 0.216 324 A C 2.190 179.698 177.584 -0.127 0.000 1.176 324 A CA 1.502 53.483 52.037 -0.094 0.000 0.628 324 A CB -0.695 18.274 19.000 -0.052 0.000 0.816 324 A HN 0.335 nan 8.150 nan 0.000 0.444 325 V N 0.277 120.135 119.914 -0.093 0.000 2.307 325 V HA -0.247 3.879 4.120 0.010 0.000 0.245 325 V C 2.608 178.631 176.094 -0.118 0.000 1.045 325 V CA 2.067 64.312 62.300 -0.092 0.000 1.024 325 V CB -0.840 30.947 31.823 -0.059 0.000 0.651 325 V HN 0.511 nan 8.190 nan 0.000 0.449 326 R N -0.187 120.242 120.500 -0.118 0.000 2.096 326 R HA -0.158 4.188 4.340 0.010 0.000 0.240 326 R C 2.263 178.414 176.300 -0.248 0.000 1.139 326 R CA 1.704 57.722 56.100 -0.136 0.000 0.952 326 R CB -0.819 29.419 30.300 -0.102 0.000 0.854 326 R HN 0.408 nan 8.270 nan 0.000 0.436 327 V N 0.564 120.248 119.914 -0.384 0.000 2.332 327 V HA -0.273 3.853 4.120 0.010 0.000 0.248 327 V C 2.513 178.317 176.094 -0.483 0.000 1.055 327 V CA 2.131 63.990 62.300 -0.736 0.000 1.038 327 V CB -0.544 30.752 31.823 -0.879 0.000 0.651 327 V HN 0.400 nan 8.190 nan 0.000 0.450 328 S N -0.358 115.168 115.700 -0.289 0.000 2.370 328 S HA -0.222 4.254 4.470 0.010 0.000 0.226 328 S C 2.135 176.660 174.600 -0.126 0.000 1.033 328 S CA 1.651 59.742 58.200 -0.182 0.000 1.011 328 S CB -0.235 62.882 63.200 -0.139 0.000 0.852 328 S HN 0.604 nan 8.310 nan 0.000 0.457 329 R N 0.090 120.518 120.500 -0.120 0.000 2.153 329 R HA 0.076 4.422 4.340 0.010 0.000 0.218 329 R C 2.273 178.549 176.300 -0.039 0.000 1.072 329 R CA 1.074 57.134 56.100 -0.066 0.000 0.990 329 R CB -0.241 30.026 30.300 -0.056 0.000 0.889 329 R HN 0.324 nan 8.270 nan 0.000 0.452 330 E N 1.475 121.631 120.200 -0.073 0.000 2.072 330 E HA -0.080 4.276 4.350 0.010 0.000 0.191 330 E C 1.766 178.425 176.600 0.097 0.000 0.985 330 E CA 1.115 57.523 56.400 0.014 0.000 0.801 330 E CB -0.096 29.591 29.700 -0.022 0.000 0.750 330 E HN 0.230 nan 8.360 nan 0.000 0.452 331 I N 0.488 121.099 120.570 0.068 0.000 2.226 331 I HA -0.244 3.932 4.170 0.010 0.000 0.245 331 I C 2.516 178.700 176.117 0.112 0.000 1.100 331 I CA 1.472 62.868 61.300 0.160 0.000 1.374 331 I CB -0.312 37.776 38.000 0.147 0.000 1.057 331 I HN 0.221 nan 8.210 nan 0.000 0.413 332 E N 1.470 121.697 120.200 0.046 0.000 2.085 332 E HA -0.300 4.056 4.350 0.010 0.000 0.194 332 E C 2.237 178.867 176.600 0.049 0.000 0.994 332 E CA 1.457 57.878 56.400 0.035 0.000 0.801 332 E CB 0.025 29.726 29.700 0.002 0.000 0.743 332 E HN 0.314 nan 8.360 nan 0.000 0.453 333 K N 0.272 120.704 120.400 0.054 0.000 2.025 333 K HA -0.143 4.183 4.320 0.010 0.000 0.207 333 K C 2.253 178.899 176.600 0.076 0.000 1.049 333 K CA 1.174 57.495 56.287 0.057 0.000 0.933 333 K CB -0.080 32.455 32.500 0.058 0.000 0.714 333 K HN 0.171 nan 8.250 nan 0.000 0.438 334 L N 0.894 122.181 121.223 0.107 0.000 2.017 334 L HA -0.188 4.158 4.340 0.010 0.000 0.208 334 L C 2.371 179.304 176.870 0.106 0.000 1.073 334 L CA 1.471 56.382 54.840 0.118 0.000 0.745 334 L CB -0.467 41.688 42.059 0.160 0.000 0.894 334 L HN 0.284 nan 8.230 nan 0.000 0.432 335 E N -0.150 120.117 120.200 0.111 0.000 2.086 335 E HA -0.316 4.040 4.350 0.010 0.000 0.200 335 E C 2.268 178.906 176.600 0.063 0.000 1.012 335 E CA 1.663 58.119 56.400 0.094 0.000 0.812 335 E CB -0.110 29.638 29.700 0.080 0.000 0.743 335 E HN 0.553 nan 8.360 nan 0.000 0.453 336 Q N -0.214 119.618 119.800 0.052 0.000 2.187 336 Q HA -0.118 4.228 4.340 0.010 0.000 0.199 336 Q C 2.148 178.172 176.000 0.041 0.000 0.957 336 Q CA 0.469 56.294 55.803 0.037 0.000 0.857 336 Q CB 0.087 28.843 28.738 0.029 0.000 0.929 336 Q HN 0.149 nan 8.270 nan 0.000 0.453 337 L N 1.111 122.364 121.223 0.051 0.000 2.013 337 L HA -0.228 4.118 4.340 0.010 0.000 0.212 337 L C 2.116 179.018 176.870 0.052 0.000 1.073 337 L CA 1.857 56.728 54.840 0.052 0.000 0.753 337 L CB -0.658 41.438 42.059 0.062 0.000 0.890 337 L HN 0.235 nan 8.230 nan 0.000 0.432 338 E N -1.045 119.190 120.200 0.059 0.000 2.150 338 E HA -0.125 4.231 4.350 0.010 0.000 0.193 338 E C 2.007 178.636 176.600 0.048 0.000 0.985 338 E CA 0.713 57.148 56.400 0.059 0.000 0.814 338 E CB -0.031 29.711 29.700 0.069 0.000 0.752 338 E HN 0.467 nan 8.360 nan 0.000 0.466 339 A N 0.374 123.218 122.820 0.040 0.000 2.248 339 A HA 0.157 4.483 4.320 0.010 0.000 0.210 339 A C 0.779 178.379 177.584 0.026 0.000 1.174 339 A CA 0.896 52.950 52.037 0.029 0.000 0.750 339 A CB -0.161 18.851 19.000 0.020 0.000 0.780 339 A HN 0.197 nan 8.150 nan 0.000 0.478 340 A N 0.390 123.228 122.820 0.030 0.000 2.335 340 A HA 0.671 4.997 4.320 0.010 0.000 0.304 340 A C 0.006 177.609 177.584 0.033 0.000 1.118 340 A CA -0.849 51.205 52.037 0.028 0.000 0.757 340 A CB 0.764 19.779 19.000 0.025 0.000 1.188 340 A HN 0.598 nan 8.150 nan 0.000 0.460 341 R N 0.000 120.519 120.500 0.031 0.000 2.786 341 R HA 0.000 4.346 4.340 0.010 0.000 0.208 341 R CA 0.000 56.118 56.100 0.029 0.000 0.921 341 R CB 0.000 30.314 30.300 0.023 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535