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 1mns_1_A DATA FIRST_RESID 3 DATA SEQUENCE EVLITGLRTR AVNVPLAYPV HTAVGTVGTA PLVLIDLATS AGVVGHSYLF DATA SEQUENCE AYTPVALKSL KQLLDDMAAM IVNEPLAPVS LEAMLAKRFC LAGYTGLIRM DATA SEQUENCE AAAGIDMAAW DALGKVHETP LVKLLGANAR PVQAYDSHSL DGVKLATERA DATA SEQUENCE VTAAELGFRA VKTKIGYPAL DQDLAVVRSI RQAVGDDFGI MVDYNQSLDV DATA SEQUENCE PAAIKRSQAL QQEGVTWIEE PTLQHDYEGH QRIQSKLNVP VQMGENWLGP DATA SEQUENCE EEMFKALSIG ACRLAMPDAM KIGGVTGWIR ASALAQQFGI PMSSHLFQEI DATA SEQUENCE SAHLLAATPT AHWLERLDLA GSVIEPTLTF EGGNAVIPDL PGVGIIWREK DATA SEQUENCE EIGKYLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.582 176.600 -0.030 0.000 1.382 3 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 V N 4.077 123.966 119.914 -0.041 0.000 2.432 4 V HA 0.430 4.553 4.120 0.004 0.000 0.275 4 V C 0.153 176.218 176.094 -0.047 0.000 1.043 4 V CA -0.209 62.060 62.300 -0.052 0.000 0.925 4 V CB 1.036 32.813 31.823 -0.077 0.000 0.985 4 V HN 0.222 nan 8.190 nan 0.000 0.466 5 L N 5.196 126.396 121.223 -0.038 0.000 2.333 5 L HA 0.616 4.959 4.340 0.004 0.000 0.269 5 L C -0.343 176.511 176.870 -0.027 0.000 1.010 5 L CA -0.818 54.004 54.840 -0.030 0.000 0.818 5 L CB 2.353 44.400 42.059 -0.020 0.000 1.306 5 L HN 0.445 nan 8.230 nan 0.000 0.430 6 I N 0.991 121.548 120.570 -0.021 0.000 2.441 6 I HA 0.066 4.238 4.170 0.004 0.000 0.287 6 I C 1.115 177.232 176.117 -0.000 0.000 1.049 6 I CA 0.192 61.486 61.300 -0.010 0.000 1.381 6 I CB 1.548 39.545 38.000 -0.004 0.000 1.409 6 I HN 0.773 nan 8.210 nan 0.000 0.523 7 T N 0.793 115.351 114.554 0.006 0.000 2.971 7 T HA 0.424 4.776 4.350 0.004 0.000 0.252 7 T C 0.543 175.256 174.700 0.021 0.000 1.022 7 T CA 0.018 62.125 62.100 0.011 0.000 0.980 7 T CB 0.638 69.511 68.868 0.009 0.000 1.044 7 T HN 0.749 nan 8.240 nan 0.000 0.501 8 G N 0.575 109.393 108.800 0.030 0.000 2.523 8 G HA2 0.560 4.522 3.960 0.004 0.000 0.291 8 G HA3 0.560 4.522 3.960 0.004 0.000 0.291 8 G C -2.660 172.273 174.900 0.055 0.000 1.450 8 G CA -0.819 44.306 45.100 0.041 0.000 0.790 8 G HN 0.368 nan 8.290 nan 0.000 0.496 9 L N 0.357 121.617 121.223 0.062 0.000 2.476 9 L HA 0.810 5.153 4.340 0.004 0.000 0.269 9 L C -0.357 176.558 176.870 0.075 0.000 0.965 9 L CA -0.683 54.203 54.840 0.077 0.000 0.845 9 L CB 1.940 44.044 42.059 0.074 0.000 1.259 9 L HN 0.703 nan 8.230 nan 0.000 0.403 10 R N 2.800 123.354 120.500 0.089 0.000 2.621 10 R HA 0.834 5.177 4.340 0.004 0.000 0.292 10 R C -1.424 174.920 176.300 0.072 0.000 0.969 10 R CA -0.080 56.063 56.100 0.071 0.000 0.887 10 R CB 1.851 32.195 30.300 0.073 0.000 1.180 10 R HN 0.780 nan 8.270 nan 0.000 0.450 11 T N 0.987 115.568 114.554 0.046 0.000 2.893 11 T HA 0.611 4.964 4.350 0.004 0.000 0.291 11 T C -0.514 174.182 174.700 -0.007 0.000 1.028 11 T CA -0.993 61.128 62.100 0.035 0.000 0.995 11 T CB 1.982 70.881 68.868 0.052 0.000 1.051 11 T HN 0.607 nan 8.240 nan 0.000 0.470 12 R N 0.766 121.239 120.500 -0.044 0.000 2.538 12 R HA 0.702 5.045 4.340 0.004 0.000 0.292 12 R C -0.903 175.362 176.300 -0.057 0.000 1.008 12 R CA -0.837 55.219 56.100 -0.073 0.000 0.896 12 R CB 2.325 32.535 30.300 -0.151 0.000 1.187 12 R HN 0.926 nan 8.270 nan 0.000 0.440 13 A N 3.012 125.815 122.820 -0.029 0.000 2.289 13 A HA 0.610 4.932 4.320 0.004 0.000 0.298 13 A C -0.015 177.560 177.584 -0.015 0.000 1.208 13 A CA -0.544 51.487 52.037 -0.011 0.000 0.845 13 A CB 0.650 19.652 19.000 0.004 0.000 1.125 13 A HN 0.500 nan 8.150 nan 0.000 0.517 14 V N 0.602 120.509 119.914 -0.011 0.000 3.001 14 V HA 0.642 4.764 4.120 0.004 0.000 0.314 14 V C -0.356 175.741 176.094 0.006 0.000 1.099 14 V CA -1.036 61.272 62.300 0.013 0.000 0.989 14 V CB 2.078 33.906 31.823 0.010 0.000 1.040 14 V HN 0.864 nan 8.190 nan 0.000 0.434 15 N N 1.531 120.246 118.700 0.024 0.000 2.573 15 N HA 0.528 5.271 4.740 0.004 0.000 0.262 15 N C -1.472 173.970 175.510 -0.115 0.000 1.029 15 N CA -0.301 52.735 53.050 -0.022 0.000 0.882 15 N CB 1.912 40.403 38.487 0.007 0.000 1.204 15 N HN 0.662 nan 8.380 nan 0.000 0.519 16 V N 4.301 124.062 119.914 -0.255 0.000 2.407 16 V HA 0.390 4.512 4.120 0.004 0.000 0.278 16 V C -2.071 173.817 176.094 -0.344 0.000 1.037 16 V CA -1.725 60.240 62.300 -0.559 0.000 0.900 16 V CB 1.166 32.631 31.823 -0.596 0.000 0.983 16 V HN 0.595 nan 8.190 nan 0.000 0.459 17 P HA 0.252 nan 4.420 nan 0.000 0.271 17 P C -0.775 176.422 177.300 -0.172 0.000 1.216 17 P CA -0.044 62.958 63.100 -0.163 0.000 0.776 17 P CB 0.511 32.157 31.700 -0.092 0.000 0.881 18 L N 1.982 123.128 121.223 -0.129 0.000 2.317 18 L HA 0.457 4.799 4.340 0.004 0.000 0.281 18 L C 1.597 178.386 176.870 -0.134 0.000 1.024 18 L CA -0.734 54.032 54.840 -0.123 0.000 0.810 18 L CB 1.430 43.432 42.059 -0.096 0.000 1.240 18 L HN 0.374 nan 8.230 nan 0.000 0.427 19 A N 3.005 125.733 122.820 -0.153 0.000 1.903 19 A HA -0.180 4.143 4.320 0.004 0.000 0.219 19 A C 0.332 177.632 177.584 -0.474 0.000 1.191 19 A CA 1.661 53.525 52.037 -0.288 0.000 0.638 19 A CB -0.394 18.441 19.000 -0.275 0.000 0.823 19 A HN 0.579 nan 8.150 nan 0.000 0.451 20 Y N 0.063 120.308 120.300 -0.092 0.000 2.326 20 Y HA 0.404 4.957 4.550 0.004 0.000 0.331 20 Y C -2.259 173.554 175.900 -0.146 0.000 0.962 20 Y CA -2.939 55.100 58.100 -0.102 0.000 1.167 20 Y CB 1.188 39.588 38.460 -0.100 0.000 1.148 20 Y HN 0.126 nan 8.280 nan 0.000 0.463 21 P HA -0.013 nan 4.420 nan 0.000 0.266 21 P C -0.352 176.781 177.300 -0.279 0.000 1.195 21 P CA 0.016 62.988 63.100 -0.213 0.000 0.768 21 P CB 1.265 32.781 31.700 -0.306 0.000 0.838 22 V N 5.166 124.982 119.914 -0.163 0.000 2.352 22 V HA 0.037 4.160 4.120 0.004 0.000 0.253 22 V C 0.873 176.909 176.094 -0.097 0.000 1.083 22 V CA -0.116 62.132 62.300 -0.086 0.000 0.993 22 V CB -1.387 30.434 31.823 -0.003 0.000 1.111 22 V HN 0.522 nan 8.190 nan 0.000 0.490 23 H N 3.323 122.419 119.070 0.042 0.000 2.610 23 H HA 0.505 5.064 4.556 0.004 0.000 0.336 23 H C 0.599 175.927 175.328 0.000 0.000 1.087 23 H CA 0.107 56.169 56.048 0.023 0.000 1.405 23 H CB 1.748 31.516 29.762 0.010 0.000 1.460 23 H HN 0.712 nan 8.280 nan 0.000 0.538 24 T N -1.909 112.718 114.554 0.121 0.000 2.864 24 T HA 0.552 4.904 4.350 0.004 0.000 0.289 24 T C 1.147 175.848 174.700 0.001 0.000 1.082 24 T CA -0.391 61.736 62.100 0.044 0.000 1.009 24 T CB 1.481 70.388 68.868 0.065 0.000 1.234 24 T HN 0.427 nan 8.240 nan 0.000 0.526 25 A N 0.265 123.067 122.820 -0.031 0.000 2.121 25 A HA 0.203 4.525 4.320 0.004 0.000 0.218 25 A C 1.844 179.430 177.584 0.003 0.000 1.154 25 A CA 1.447 53.460 52.037 -0.039 0.000 0.679 25 A CB -0.908 18.087 19.000 -0.009 0.000 0.795 25 A HN 1.486 nan 8.150 nan 0.000 0.458 26 V N -4.459 115.470 119.914 0.025 0.000 3.214 26 V HA 0.639 4.761 4.120 0.004 0.000 0.330 26 V C 0.529 176.647 176.094 0.039 0.000 1.403 26 V CA 0.109 62.426 62.300 0.029 0.000 1.143 26 V CB -0.881 30.960 31.823 0.031 0.000 1.098 26 V HN 1.262 nan 8.190 nan 0.000 0.463 27 G N -0.653 108.177 108.800 0.051 0.000 2.351 27 G HA2 0.337 4.300 3.960 0.004 0.000 0.353 27 G HA3 0.337 4.300 3.960 0.004 0.000 0.353 27 G C -0.857 174.103 174.900 0.099 0.000 1.358 27 G CA -0.141 45.000 45.100 0.068 0.000 0.995 27 G HN 0.289 nan 8.290 nan 0.000 0.611 28 T N -0.150 114.470 114.554 0.109 0.000 2.841 28 T HA 0.585 4.937 4.350 0.004 0.000 0.283 28 T C -0.294 174.453 174.700 0.078 0.000 1.000 28 T CA -0.434 61.736 62.100 0.116 0.000 0.977 28 T CB 1.969 70.953 68.868 0.193 0.000 0.979 28 T HN 0.829 nan 8.240 nan 0.000 0.446 29 V N 3.480 123.433 119.914 0.065 0.000 2.304 29 V HA 0.396 4.518 4.120 0.004 0.000 0.269 29 V C 1.320 177.426 176.094 0.020 0.000 1.036 29 V CA -0.052 62.300 62.300 0.088 0.000 0.840 29 V CB 0.940 32.875 31.823 0.187 0.000 1.036 29 V HN 1.164 nan 8.190 nan 0.000 0.466 30 G N 4.066 112.872 108.800 0.011 0.000 2.453 30 G HA2 0.080 4.042 3.960 0.004 0.000 0.215 30 G HA3 0.080 4.042 3.960 0.004 0.000 0.215 30 G C 0.664 175.547 174.900 -0.028 0.000 1.147 30 G CA 0.994 46.081 45.100 -0.023 0.000 0.802 30 G HN 0.670 nan 8.290 nan 0.000 0.535 31 T N -3.331 111.220 114.554 -0.006 0.000 2.887 31 T HA 0.692 5.044 4.350 0.004 0.000 0.292 31 T C -0.805 173.913 174.700 0.030 0.000 1.087 31 T CA -0.290 61.795 62.100 -0.025 0.000 1.009 31 T CB 2.202 71.048 68.868 -0.037 0.000 1.203 31 T HN 0.456 nan 8.240 nan 0.000 0.518 32 A N 2.385 125.212 122.820 0.012 0.000 2.341 32 A HA 0.667 4.990 4.320 0.004 0.000 0.326 32 A C -2.742 174.886 177.584 0.073 0.000 1.402 32 A CA -1.875 50.246 52.037 0.140 0.000 0.957 32 A CB -0.228 18.780 19.000 0.013 0.000 1.151 32 A HN 0.613 nan 8.150 nan 0.000 0.533 33 P HA 0.344 nan 4.420 nan 0.000 0.274 33 P C -0.819 176.509 177.300 0.046 0.000 1.291 33 P CA 0.382 63.477 63.100 -0.008 0.000 0.815 33 P CB 0.345 32.001 31.700 -0.072 0.000 0.897 34 L N 3.240 124.499 121.223 0.061 0.000 2.333 34 L HA 0.625 4.967 4.340 0.004 0.000 0.269 34 L C -0.176 176.748 176.870 0.090 0.000 1.010 34 L CA -1.329 53.585 54.840 0.123 0.000 0.818 34 L CB 2.292 44.398 42.059 0.078 0.000 1.306 34 L HN -0.023 nan 8.230 nan 0.000 0.430 35 V N 3.461 123.467 119.914 0.153 0.000 2.378 35 V HA 0.409 4.532 4.120 0.004 0.000 0.288 35 V C -0.114 176.079 176.094 0.164 0.000 1.016 35 V CA -0.426 61.942 62.300 0.113 0.000 0.840 35 V CB 1.635 33.528 31.823 0.117 0.000 0.994 35 V HN 0.468 nan 8.190 nan 0.000 0.431 36 L N 6.212 127.464 121.223 0.047 0.000 2.282 36 L HA 0.637 4.979 4.340 0.004 0.000 0.288 36 L C -0.496 176.438 176.870 0.107 0.000 1.033 36 L CA -0.320 54.533 54.840 0.021 0.000 0.807 36 L CB 1.377 43.090 42.059 -0.577 0.000 1.209 36 L HN 0.445 nan 8.230 nan 0.000 0.423 37 I N 2.550 123.320 120.570 0.333 0.000 2.474 37 I HA 0.334 4.506 4.170 0.004 0.000 0.294 37 I C -0.790 175.574 176.117 0.413 0.000 1.005 37 I CA -0.458 61.015 61.300 0.289 0.000 1.113 37 I CB 2.171 40.321 38.000 0.250 0.000 1.289 37 I HN 0.539 nan 8.210 nan 0.000 0.436 38 D N 6.598 127.185 120.400 0.312 0.000 2.481 38 D HA 0.342 4.985 4.640 0.004 0.000 0.246 38 D C -1.033 175.403 176.300 0.227 0.000 1.109 38 D CA -0.341 53.878 54.000 0.364 0.000 0.845 38 D CB 2.876 43.875 40.800 0.332 0.000 1.160 38 D HN 0.150 nan 8.370 nan 0.000 0.534 39 L N 2.562 123.899 121.223 0.190 0.000 2.277 39 L HA 0.523 4.866 4.340 0.004 0.000 0.284 39 L C -0.342 176.571 176.870 0.071 0.000 1.028 39 L CA -0.523 54.381 54.840 0.108 0.000 0.835 39 L CB 0.956 43.062 42.059 0.079 0.000 1.215 39 L HN 0.370 nan 8.230 nan 0.000 0.425 40 A N 3.277 126.136 122.820 0.065 0.000 2.354 40 A HA 0.668 4.991 4.320 0.004 0.000 0.269 40 A C 0.267 177.860 177.584 0.014 0.000 1.109 40 A CA 0.218 52.280 52.037 0.042 0.000 0.800 40 A CB 0.168 19.196 19.000 0.047 0.000 1.045 40 A HN 0.761 nan 8.150 nan 0.000 0.489 41 T N -1.494 113.058 114.554 -0.003 0.000 2.930 41 T HA 0.495 4.848 4.350 0.004 0.000 0.290 41 T C 1.086 175.775 174.700 -0.017 0.000 1.052 41 T CA 0.068 62.157 62.100 -0.019 0.000 1.017 41 T CB 1.253 70.095 68.868 -0.044 0.000 1.137 41 T HN 1.109 nan 8.240 nan 0.000 0.511 42 S N 0.495 116.182 115.700 -0.022 0.000 2.447 42 S HA 0.009 4.481 4.470 0.004 0.000 0.233 42 S C 2.106 176.691 174.600 -0.026 0.000 1.006 42 S CA 0.479 58.667 58.200 -0.019 0.000 0.957 42 S CB -0.930 62.258 63.200 -0.020 0.000 0.773 42 S HN 1.096 nan 8.310 nan 0.000 0.507 43 A N 0.943 123.740 122.820 -0.039 0.000 2.239 43 A HA 0.507 4.829 4.320 0.004 0.000 0.209 43 A C 1.861 179.422 177.584 -0.037 0.000 1.171 43 A CA 0.638 52.648 52.037 -0.045 0.000 0.768 43 A CB -1.405 17.552 19.000 -0.072 0.000 0.790 43 A HN 1.492 nan 8.150 nan 0.000 0.478 44 G N -1.366 107.418 108.800 -0.026 0.000 2.184 44 G HA2 -0.202 3.760 3.960 0.004 0.000 0.264 44 G HA3 -0.202 3.760 3.960 0.004 0.000 0.264 44 G C 0.444 175.329 174.900 -0.025 0.000 0.975 44 G CA 0.791 45.880 45.100 -0.018 0.000 0.642 44 G HN 1.761 nan 8.290 nan 0.000 0.536 45 V N -2.148 117.740 119.914 -0.043 0.000 2.713 45 V HA 0.893 5.015 4.120 0.004 0.000 0.307 45 V C 0.378 176.438 176.094 -0.058 0.000 1.052 45 V CA -1.175 61.089 62.300 -0.060 0.000 0.967 45 V CB 2.223 33.993 31.823 -0.088 0.000 1.019 45 V HN 0.560 nan 8.190 nan 0.000 0.459 46 V N 2.960 122.823 119.914 -0.085 0.000 2.409 46 V HA 0.719 4.841 4.120 0.004 0.000 0.291 46 V C 0.909 176.858 176.094 -0.243 0.000 1.020 46 V CA 0.172 62.430 62.300 -0.071 0.000 0.848 46 V CB 1.182 33.041 31.823 0.060 0.000 0.990 46 V HN 1.291 nan 8.190 nan 0.000 0.430 47 G N 3.069 111.792 108.800 -0.129 0.000 2.444 47 G HA2 0.531 4.494 3.960 0.004 0.000 0.268 47 G HA3 0.531 4.494 3.960 0.004 0.000 0.268 47 G C -0.735 174.150 174.900 -0.025 0.000 1.203 47 G CA -0.188 44.824 45.100 -0.147 0.000 0.835 47 G HN 0.674 nan 8.290 nan 0.000 0.543 48 H N -0.383 118.684 119.070 -0.005 0.000 2.600 48 H HA 0.698 5.256 4.556 0.004 0.000 0.357 48 H C 0.086 175.447 175.328 0.055 0.000 1.106 48 H CA -0.760 55.294 56.048 0.011 0.000 1.193 48 H CB 1.956 31.502 29.762 -0.359 0.000 1.594 48 H HN 0.729 nan 8.280 nan 0.000 0.526 49 S N 1.459 117.372 115.700 0.356 0.000 2.656 49 S HA 0.728 5.200 4.470 0.004 0.000 0.273 49 S C -1.439 173.474 174.600 0.521 0.000 1.168 49 S CA -0.956 57.418 58.200 0.289 0.000 0.817 49 S CB 2.185 65.469 63.200 0.140 0.000 1.146 49 S HN 0.615 nan 8.310 nan 0.000 0.475 50 Y N -1.096 119.427 120.300 0.371 0.000 2.581 50 Y HA 0.868 5.421 4.550 0.004 0.000 0.345 50 Y C -1.723 174.413 175.900 0.393 0.000 1.036 50 Y CA -1.517 56.805 58.100 0.370 0.000 1.042 50 Y CB 0.975 39.660 38.460 0.376 0.000 1.289 50 Y HN 0.733 nan 8.280 nan 0.000 0.471 51 L N 2.639 124.146 121.223 0.474 0.000 2.354 51 L HA 0.512 4.855 4.340 0.004 0.000 0.269 51 L C -1.406 175.778 176.870 0.523 0.000 1.005 51 L CA -0.930 54.167 54.840 0.428 0.000 0.819 51 L CB 2.305 44.513 42.059 0.248 0.000 1.311 51 L HN 0.724 nan 8.230 nan 0.000 0.423 52 F N 1.349 121.488 119.950 0.316 0.000 2.411 52 F HA 0.564 5.093 4.527 0.003 0.000 0.352 52 F C 0.514 176.306 175.800 -0.013 0.000 1.123 52 F CA -0.729 57.302 58.000 0.053 0.000 1.044 52 F CB 1.775 40.667 39.000 -0.181 0.000 1.135 52 F HN 0.465 nan 8.300 nan 0.000 0.461 53 A N 4.744 127.321 122.820 -0.406 0.000 2.275 53 A HA 0.185 4.508 4.320 0.004 0.000 0.212 53 A C 0.780 178.130 177.584 -0.390 0.000 1.201 53 A CA 0.486 52.371 52.037 -0.253 0.000 0.843 53 A CB -0.963 17.976 19.000 -0.103 0.000 0.873 53 A HN 1.014 nan 8.150 nan 0.000 0.492 54 Y N -1.358 118.164 120.300 -1.297 0.000 2.902 54 Y HA -0.286 4.267 4.550 0.004 0.000 0.486 54 Y C 1.030 176.689 175.900 -0.402 0.000 1.163 54 Y CA 1.786 59.322 58.100 -0.939 0.000 2.765 54 Y CB -1.544 36.704 38.460 -0.353 0.000 0.870 54 Y HN 0.501 nan 8.280 nan 0.000 0.536 55 T N -0.275 114.210 114.554 -0.115 0.000 2.909 55 T HA 0.504 4.856 4.350 0.004 0.000 0.299 55 T C -2.368 172.301 174.700 -0.052 0.000 1.073 55 T CA -1.539 60.533 62.100 -0.047 0.000 0.999 55 T CB 2.237 71.106 68.868 0.002 0.000 1.098 55 T HN -0.236 nan 8.240 nan 0.000 0.477 56 P HA -0.040 nan 4.420 nan 0.000 0.219 56 P C 1.626 178.920 177.300 -0.010 0.000 1.146 56 P CA 0.524 63.613 63.100 -0.019 0.000 0.808 56 P CB 0.073 31.769 31.700 -0.007 0.000 0.779 57 V N 0.042 119.953 119.914 -0.006 0.000 2.469 57 V HA -0.237 3.885 4.120 0.004 0.000 0.251 57 V C 2.147 178.241 176.094 0.000 0.000 1.064 57 V CA 2.311 64.611 62.300 -0.000 0.000 1.066 57 V CB -1.475 30.349 31.823 0.002 0.000 0.667 57 V HN 0.151 nan 8.190 nan 0.000 0.461 58 A N -1.399 121.420 122.820 -0.003 0.000 2.348 58 A HA 0.237 4.559 4.320 0.004 0.000 0.224 58 A C 1.759 179.346 177.584 0.006 0.000 1.227 58 A CA 0.157 52.197 52.037 0.004 0.000 0.885 58 A CB -0.060 18.947 19.000 0.011 0.000 0.933 58 A HN 0.403 nan 8.150 nan 0.000 0.506 59 L N 0.184 121.406 121.223 -0.002 0.000 1.988 59 L HA -0.049 4.293 4.340 0.004 0.000 0.207 59 L C 2.111 178.989 176.870 0.013 0.000 1.071 59 L CA 2.195 57.036 54.840 0.002 0.000 0.744 59 L CB -0.481 41.575 42.059 -0.005 0.000 0.893 59 L HN 0.295 nan 8.230 nan 0.000 0.433 60 K N -0.974 119.433 120.400 0.011 0.000 2.097 60 K HA -0.159 4.164 4.320 0.004 0.000 0.206 60 K C 2.342 178.953 176.600 0.019 0.000 1.049 60 K CA 1.419 57.715 56.287 0.015 0.000 0.933 60 K CB -0.345 32.162 32.500 0.012 0.000 0.717 60 K HN 0.424 nan 8.250 nan 0.000 0.442 61 S N 1.060 116.771 115.700 0.018 0.000 2.368 61 S HA -0.134 4.338 4.470 0.004 0.000 0.225 61 S C 1.901 176.516 174.600 0.025 0.000 1.030 61 S CA 0.898 59.111 58.200 0.021 0.000 0.999 61 S CB -0.146 63.064 63.200 0.017 0.000 0.844 61 S HN 0.218 nan 8.310 nan 0.000 0.459 62 L N 2.136 123.375 121.223 0.027 0.000 2.027 62 L HA 0.066 4.408 4.340 0.004 0.000 0.206 62 L C 2.337 179.231 176.870 0.041 0.000 1.074 62 L CA 2.347 57.207 54.840 0.034 0.000 0.745 62 L CB -1.004 41.083 42.059 0.045 0.000 0.898 62 L HN 0.366 nan 8.230 nan 0.000 0.433 63 K N -0.923 119.501 120.400 0.040 0.000 2.044 63 K HA -0.311 4.012 4.320 0.004 0.000 0.210 63 K C 2.246 178.871 176.600 0.040 0.000 1.049 63 K CA 2.005 58.316 56.287 0.041 0.000 0.927 63 K CB -0.289 32.230 32.500 0.031 0.000 0.713 63 K HN 0.356 nan 8.250 nan 0.000 0.443 64 Q N 0.720 120.541 119.800 0.035 0.000 2.096 64 Q HA -0.169 4.173 4.340 0.004 0.000 0.204 64 Q C 1.967 177.995 176.000 0.047 0.000 0.982 64 Q CA 1.697 57.523 55.803 0.038 0.000 0.850 64 Q CB -0.397 28.361 28.738 0.033 0.000 0.901 64 Q HN 0.428 nan 8.270 nan 0.000 0.422 65 L N -0.468 120.782 121.223 0.045 0.000 2.017 65 L HA -0.086 4.257 4.340 0.004 0.000 0.208 65 L C 2.020 178.929 176.870 0.065 0.000 1.073 65 L CA 1.660 56.531 54.840 0.051 0.000 0.745 65 L CB -0.614 41.460 42.059 0.026 0.000 0.894 65 L HN 0.383 nan 8.230 nan 0.000 0.432 66 L N -0.558 120.700 121.223 0.059 0.000 2.046 66 L HA -0.227 4.115 4.340 0.004 0.000 0.208 66 L C 2.227 179.142 176.870 0.075 0.000 1.077 66 L CA 1.409 56.291 54.840 0.071 0.000 0.747 66 L CB -0.739 41.362 42.059 0.070 0.000 0.896 66 L HN 0.304 nan 8.230 nan 0.000 0.432 67 D N -0.279 120.159 120.400 0.063 0.000 2.144 67 D HA -0.173 4.469 4.640 0.004 0.000 0.199 67 D C 1.730 178.067 176.300 0.063 0.000 0.984 67 D CA 1.113 55.148 54.000 0.058 0.000 0.834 67 D CB -0.177 40.650 40.800 0.046 0.000 0.955 67 D HN 0.304 nan 8.370 nan 0.000 0.465 68 D N -0.302 120.140 120.400 0.070 0.000 2.234 68 D HA -0.005 4.637 4.640 0.004 0.000 0.205 68 D C 2.033 178.392 176.300 0.099 0.000 0.962 68 D CA 0.338 54.384 54.000 0.077 0.000 0.855 68 D CB -0.099 40.749 40.800 0.081 0.000 0.951 68 D HN 0.242 nan 8.370 nan 0.000 0.500 69 M N 0.365 120.039 119.600 0.123 0.000 2.394 69 M HA -0.028 4.455 4.480 0.004 0.000 0.264 69 M C 2.174 178.541 176.300 0.112 0.000 1.073 69 M CA 0.499 55.893 55.300 0.157 0.000 1.111 69 M CB 0.025 32.737 32.600 0.188 0.000 1.401 69 M HN -0.051 nan 8.290 nan 0.000 0.448 70 A N 0.890 123.762 122.820 0.087 0.000 1.940 70 A HA -0.251 4.071 4.320 0.004 0.000 0.221 70 A C 2.350 179.967 177.584 0.055 0.000 1.190 70 A CA 2.253 54.332 52.037 0.069 0.000 0.647 70 A CB -1.000 18.035 19.000 0.058 0.000 0.821 70 A HN 0.534 nan 8.150 nan 0.000 0.457 71 A N 0.290 123.140 122.820 0.050 0.000 1.940 71 A HA -0.161 4.161 4.320 0.004 0.000 0.219 71 A C 2.247 179.848 177.584 0.028 0.000 1.176 71 A CA 2.045 54.102 52.037 0.034 0.000 0.631 71 A CB -0.713 18.304 19.000 0.028 0.000 0.814 71 A HN 0.842 nan 8.150 nan 0.000 0.446 72 M N -0.646 118.976 119.600 0.036 0.000 2.492 72 M HA 0.155 4.638 4.480 0.004 0.000 0.262 72 M C 1.709 178.026 176.300 0.028 0.000 1.090 72 M CA 1.557 56.870 55.300 0.021 0.000 1.110 72 M CB -0.615 31.992 32.600 0.011 0.000 1.407 72 M HN 0.521 nan 8.290 nan 0.000 0.470 73 I N -1.967 118.629 120.570 0.042 0.000 3.854 73 I HA 0.266 4.438 4.170 0.004 0.000 0.312 73 I C 0.297 176.428 176.117 0.022 0.000 1.273 73 I CA -0.418 60.903 61.300 0.035 0.000 1.298 73 I CB 0.230 38.260 38.000 0.050 0.000 1.071 73 I HN -0.102 nan 8.210 nan 0.000 0.428 74 V N 4.442 124.370 119.914 0.023 0.000 2.655 74 V HA 0.099 4.221 4.120 0.004 0.000 0.300 74 V C 0.666 176.764 176.094 0.008 0.000 1.044 74 V CA 0.448 62.758 62.300 0.017 0.000 1.095 74 V CB 0.228 32.064 31.823 0.021 0.000 0.952 74 V HN 0.709 nan 8.190 nan 0.000 0.485 75 N N 1.704 120.406 118.700 0.003 0.000 2.828 75 N HA -0.140 4.602 4.740 0.004 0.000 0.248 75 N C 0.193 175.698 175.510 -0.008 0.000 1.044 75 N CA 0.943 53.991 53.050 -0.004 0.000 0.851 75 N CB -0.537 37.948 38.487 -0.003 0.000 1.136 75 N HN 0.740 nan 8.380 nan 0.000 0.572 76 E N 0.635 120.829 120.200 -0.009 0.000 2.313 76 E HA 0.371 4.724 4.350 0.004 0.000 0.272 76 E C -2.113 174.472 176.600 -0.024 0.000 1.038 76 E CA -1.727 54.664 56.400 -0.015 0.000 0.863 76 E CB 0.423 30.117 29.700 -0.011 0.000 1.060 76 E HN 0.077 nan 8.360 nan 0.000 0.402 77 P HA -0.028 nan 4.420 nan 0.000 0.267 77 P C -0.049 177.214 177.300 -0.061 0.000 1.200 77 P CA -0.298 62.776 63.100 -0.043 0.000 0.772 77 P CB 0.357 32.032 31.700 -0.042 0.000 0.855 78 L N 2.864 124.041 121.223 -0.077 0.000 2.382 78 L HA 0.373 4.715 4.340 0.004 0.000 0.259 78 L C -0.163 176.612 176.870 -0.157 0.000 1.291 78 L CA 0.240 55.014 54.840 -0.111 0.000 1.176 78 L CB -1.552 40.439 42.059 -0.113 0.000 1.373 78 L HN 0.350 nan 8.230 nan 0.000 0.426 79 A N 5.801 128.527 122.820 -0.157 0.000 2.943 79 A HA 0.555 4.878 4.320 0.004 0.000 0.327 79 A C -1.824 175.637 177.584 -0.205 0.000 1.141 79 A CA -0.834 51.092 52.037 -0.186 0.000 0.773 79 A CB 0.392 19.327 19.000 -0.107 0.000 1.143 79 A HN 0.477 nan 8.150 nan 0.000 0.463 80 P HA -0.158 nan 4.420 nan 0.000 0.216 80 P C 1.575 178.847 177.300 -0.047 0.000 1.150 80 P CA 1.320 64.262 63.100 -0.265 0.000 0.843 80 P CB 0.169 31.474 31.700 -0.658 0.000 0.787 81 V N 0.386 120.290 119.914 -0.017 0.000 2.358 81 V HA -0.174 3.948 4.120 0.004 0.000 0.246 81 V C 2.661 178.780 176.094 0.042 0.000 1.047 81 V CA 2.301 64.653 62.300 0.086 0.000 1.035 81 V CB -1.451 30.437 31.823 0.109 0.000 0.658 81 V HN 0.162 nan 8.190 nan 0.000 0.452 82 S N 0.031 115.730 115.700 -0.002 0.000 2.383 82 S HA -0.073 4.399 4.470 0.004 0.000 0.227 82 S C 1.905 176.505 174.600 -0.001 0.000 1.026 82 S CA 1.291 59.487 58.200 -0.005 0.000 0.981 82 S CB -0.307 62.879 63.200 -0.023 0.000 0.818 82 S HN 0.442 nan 8.310 nan 0.000 0.472 83 L N 1.316 122.537 121.223 -0.003 0.000 2.093 83 L HA -0.065 4.278 4.340 0.004 0.000 0.208 83 L C 2.863 179.764 176.870 0.051 0.000 1.085 83 L CA 1.122 55.971 54.840 0.015 0.000 0.755 83 L CB -0.382 41.683 42.059 0.011 0.000 0.904 83 L HN 0.267 nan 8.230 nan 0.000 0.435 84 E N 0.708 120.954 120.200 0.077 0.000 2.072 84 E HA -0.218 4.134 4.350 0.004 0.000 0.191 84 E C 2.130 178.772 176.600 0.070 0.000 0.985 84 E CA 1.428 57.905 56.400 0.128 0.000 0.801 84 E CB 0.097 29.900 29.700 0.171 0.000 0.750 84 E HN 0.417 nan 8.360 nan 0.000 0.452 85 A N 1.493 124.335 122.820 0.035 0.000 1.933 85 A HA -0.141 4.182 4.320 0.004 0.000 0.218 85 A C 2.261 179.813 177.584 -0.052 0.000 1.175 85 A CA 1.655 53.686 52.037 -0.010 0.000 0.628 85 A CB -0.556 18.444 19.000 -0.001 0.000 0.814 85 A HN 0.347 nan 8.150 nan 0.000 0.444 86 M N -0.346 119.236 119.600 -0.031 0.000 2.132 86 M HA -0.041 4.442 4.480 0.004 0.000 0.263 86 M C 1.923 178.185 176.300 -0.064 0.000 1.065 86 M CA 1.596 56.868 55.300 -0.046 0.000 1.122 86 M CB -0.603 31.983 32.600 -0.024 0.000 1.365 86 M HN 0.435 nan 8.290 nan 0.000 0.411 87 L N 0.130 121.344 121.223 -0.016 0.000 2.093 87 L HA -0.135 4.207 4.340 0.004 0.000 0.208 87 L C 2.731 179.481 176.870 -0.201 0.000 1.085 87 L CA 1.023 55.899 54.840 0.059 0.000 0.755 87 L CB -0.988 41.215 42.059 0.239 0.000 0.904 87 L HN 0.336 nan 8.230 nan 0.000 0.435 88 A N 0.047 122.530 122.820 -0.561 0.000 1.908 88 A HA -0.259 4.063 4.320 0.004 0.000 0.218 88 A C 2.427 179.737 177.584 -0.457 0.000 1.181 88 A CA 1.931 53.322 52.037 -1.076 0.000 0.627 88 A CB -0.432 18.213 19.000 -0.592 0.000 0.818 88 A HN 0.292 nan 8.150 nan 0.000 0.445 89 K N -0.960 119.291 120.400 -0.248 0.000 2.097 89 K HA -0.115 4.208 4.320 0.004 0.000 0.205 89 K C 2.150 178.653 176.600 -0.163 0.000 1.050 89 K CA 0.843 57.038 56.287 -0.153 0.000 0.938 89 K CB -0.108 32.326 32.500 -0.111 0.000 0.718 89 K HN 0.244 nan 8.250 nan 0.000 0.442 90 R N -0.291 120.077 120.500 -0.219 0.000 2.148 90 R HA -0.077 4.266 4.340 0.004 0.000 0.227 90 R C 1.467 177.468 176.300 -0.499 0.000 1.103 90 R CA 0.982 56.859 56.100 -0.370 0.000 0.983 90 R CB -0.228 29.764 30.300 -0.514 0.000 0.874 90 R HN 0.199 nan 8.270 nan 0.000 0.451 91 F N -1.073 118.832 119.950 -0.075 0.000 2.639 91 F HA 0.108 4.637 4.527 0.004 0.000 0.300 91 F C 2.000 177.811 175.800 0.019 0.000 1.109 91 F CA -0.747 57.259 58.000 0.010 0.000 1.335 91 F CB -0.511 38.563 39.000 0.122 0.000 1.014 91 F HN -0.021 nan 8.300 nan 0.000 0.537 92 C N 0.373 119.713 119.300 0.066 0.000 2.385 92 C HA -0.221 4.242 4.460 0.004 0.000 0.275 92 C C 2.731 177.767 174.990 0.076 0.000 1.207 92 C CA 1.599 60.647 59.018 0.050 0.000 1.760 92 C CB -0.955 26.779 27.740 -0.010 0.000 2.051 92 C HN 0.539 nan 8.230 nan 0.000 0.467 93 L N 0.468 121.725 121.223 0.056 0.000 2.095 93 L HA 0.012 4.354 4.340 0.004 0.000 0.204 93 L C 2.911 179.836 176.870 0.091 0.000 1.080 93 L CA 1.440 56.313 54.840 0.056 0.000 0.759 93 L CB -0.759 41.317 42.059 0.028 0.000 0.914 93 L HN 0.387 nan 8.230 nan 0.000 0.439 94 A N -0.135 122.770 122.820 0.141 0.000 1.929 94 A HA 0.248 4.571 4.320 0.004 0.000 0.216 94 A C 1.244 178.925 177.584 0.162 0.000 1.176 94 A CA 1.159 53.299 52.037 0.172 0.000 0.628 94 A CB -0.374 18.794 19.000 0.281 0.000 0.816 94 A HN 0.481 nan 8.150 nan 0.000 0.444 95 G N -2.229 106.689 108.800 0.197 0.000 2.881 95 G HA2 0.013 3.976 3.960 0.004 0.000 0.597 95 G HA3 0.013 3.976 3.960 0.004 0.000 0.597 95 G C -0.603 174.421 174.900 0.207 0.000 1.188 95 G CA -0.221 44.976 45.100 0.163 0.000 1.218 95 G HN 0.715 nan 8.290 nan 0.000 0.544 96 Y N 3.069 123.417 120.300 0.080 0.000 2.667 96 Y HA 0.617 5.169 4.550 0.003 0.000 0.340 96 Y C 0.702 176.616 175.900 0.023 0.000 1.303 96 Y CA 0.525 58.659 58.100 0.056 0.000 1.769 96 Y CB 0.198 38.722 38.460 0.107 0.000 1.804 96 Y HN 0.760 nan 8.280 nan 0.000 0.451 97 T N 0.479 114.978 114.554 -0.091 0.000 2.665 97 T HA 0.571 4.923 4.350 0.004 0.000 0.303 97 T C 0.382 175.025 174.700 -0.096 0.000 1.334 97 T CA 0.135 62.167 62.100 -0.112 0.000 1.011 97 T CB 0.482 69.337 68.868 -0.022 0.000 1.573 97 T HN 0.840 nan 8.240 nan 0.000 0.492 98 G N 0.924 109.688 108.800 -0.061 0.000 2.614 98 G HA2 -0.257 3.706 3.960 0.004 0.000 0.303 98 G HA3 -0.257 3.706 3.960 0.004 0.000 0.303 98 G C 1.066 175.935 174.900 -0.052 0.000 1.270 98 G CA 0.704 45.778 45.100 -0.043 0.000 0.988 98 G HN 0.976 nan 8.290 nan 0.000 0.551 99 L N 0.215 121.415 121.223 -0.039 0.000 2.079 99 L HA -0.064 4.278 4.340 0.004 0.000 0.210 99 L C 3.081 179.899 176.870 -0.085 0.000 1.081 99 L CA 1.672 56.492 54.840 -0.033 0.000 0.752 99 L CB -0.575 41.473 42.059 -0.018 0.000 0.896 99 L HN 0.527 nan 8.230 nan 0.000 0.433 100 I N -0.492 119.988 120.570 -0.150 0.000 2.179 100 I HA -0.300 3.873 4.170 0.004 0.000 0.242 100 I C 2.844 178.798 176.117 -0.271 0.000 1.088 100 I CA 1.042 62.167 61.300 -0.291 0.000 1.357 100 I CB -0.232 37.522 38.000 -0.410 0.000 1.051 100 I HN 0.213 nan 8.210 nan 0.000 0.409 101 R N 1.131 121.467 120.500 -0.273 0.000 2.081 101 R HA -0.115 4.228 4.340 0.004 0.000 0.235 101 R C 2.194 178.388 176.300 -0.176 0.000 1.131 101 R CA 1.769 57.649 56.100 -0.366 0.000 0.960 101 R CB -0.447 29.616 30.300 -0.395 0.000 0.856 101 R HN 0.233 nan 8.270 nan 0.000 0.436 102 M N -0.482 119.063 119.600 -0.092 0.000 2.108 102 M HA -0.144 4.339 4.480 0.004 0.000 0.261 102 M C 2.240 178.535 176.300 -0.008 0.000 1.066 102 M CA 2.006 57.296 55.300 -0.016 0.000 1.107 102 M CB -0.373 32.257 32.600 0.049 0.000 1.356 102 M HN 0.304 nan 8.290 nan 0.000 0.406 103 A N 0.466 123.272 122.820 -0.024 0.000 1.865 103 A HA -0.123 4.200 4.320 0.004 0.000 0.217 103 A C 2.392 179.990 177.584 0.022 0.000 1.191 103 A CA 2.130 54.167 52.037 0.001 0.000 0.623 103 A CB -1.155 17.825 19.000 -0.034 0.000 0.826 103 A HN 0.506 nan 8.150 nan 0.000 0.444 104 A N -0.278 122.549 122.820 0.012 0.000 1.940 104 A HA 0.105 4.427 4.320 0.004 0.000 0.219 104 A C 2.483 180.115 177.584 0.081 0.000 1.176 104 A CA 2.277 54.369 52.037 0.092 0.000 0.631 104 A CB -0.996 18.117 19.000 0.189 0.000 0.814 104 A HN 1.147 nan 8.150 nan 0.000 0.446 105 A N -0.603 122.234 122.820 0.028 0.000 1.969 105 A HA 0.164 4.486 4.320 0.004 0.000 0.218 105 A C 2.368 179.957 177.584 0.008 0.000 1.169 105 A CA 1.794 53.839 52.037 0.014 0.000 0.635 105 A CB -1.257 17.718 19.000 -0.043 0.000 0.810 105 A HN 0.705 nan 8.150 nan 0.000 0.445 106 G N 0.162 108.972 108.800 0.017 0.000 2.421 106 G HA2 -0.189 3.773 3.960 0.004 0.000 0.216 106 G HA3 -0.189 3.773 3.960 0.004 0.000 0.216 106 G C 1.525 176.470 174.900 0.075 0.000 1.171 106 G CA 1.108 46.232 45.100 0.040 0.000 0.775 106 G HN 0.469 nan 8.290 nan 0.000 0.543 107 I N 0.756 121.377 120.570 0.085 0.000 2.179 107 I HA -0.168 4.005 4.170 0.004 0.000 0.242 107 I C 2.450 178.625 176.117 0.097 0.000 1.088 107 I CA 1.663 63.019 61.300 0.093 0.000 1.357 107 I CB -0.282 37.776 38.000 0.097 0.000 1.051 107 I HN 0.185 nan 8.210 nan 0.000 0.409 108 D N 0.869 121.339 120.400 0.117 0.000 2.092 108 D HA -0.234 4.408 4.640 0.004 0.000 0.193 108 D C 2.361 178.806 176.300 0.241 0.000 0.994 108 D CA 1.714 55.824 54.000 0.183 0.000 0.828 108 D CB 0.012 40.939 40.800 0.211 0.000 0.963 108 D HN 0.163 nan 8.370 nan 0.000 0.450 109 M N -0.048 119.637 119.600 0.142 0.000 2.108 109 M HA -0.147 4.335 4.480 0.004 0.000 0.261 109 M C 2.360 178.726 176.300 0.110 0.000 1.066 109 M CA 1.543 56.900 55.300 0.096 0.000 1.107 109 M CB -0.283 32.297 32.600 -0.034 0.000 1.356 109 M HN 0.150 nan 8.290 nan 0.000 0.406 110 A N 0.252 123.132 122.820 0.101 0.000 1.930 110 A HA 0.010 4.332 4.320 0.004 0.000 0.217 110 A C 2.358 179.977 177.584 0.058 0.000 1.175 110 A CA 1.742 53.834 52.037 0.092 0.000 0.627 110 A CB -0.811 18.262 19.000 0.122 0.000 0.815 110 A HN 0.493 nan 8.150 nan 0.000 0.443 111 A N -1.573 121.276 122.820 0.048 0.000 1.930 111 A HA -0.125 4.197 4.320 0.004 0.000 0.217 111 A C 1.952 179.493 177.584 -0.072 0.000 1.175 111 A CA 1.259 53.271 52.037 -0.041 0.000 0.627 111 A CB -0.795 18.148 19.000 -0.096 0.000 0.815 111 A HN 0.739 nan 8.150 nan 0.000 0.443 112 W N -0.148 121.133 121.300 -0.032 0.000 2.436 112 W HA -0.028 4.634 4.660 0.004 0.000 0.284 112 W C 1.947 178.420 176.519 -0.077 0.000 1.225 112 W CA 1.069 58.387 57.345 -0.045 0.000 1.271 112 W CB -0.129 29.299 29.460 -0.053 0.000 1.114 112 W HN 0.540 nan 8.180 nan 0.000 0.559 113 D N -0.045 120.426 120.400 0.119 0.000 2.117 113 D HA -0.199 4.444 4.640 0.004 0.000 0.197 113 D C 2.190 178.463 176.300 -0.045 0.000 0.987 113 D CA 2.079 56.077 54.000 -0.004 0.000 0.829 113 D CB -0.306 40.465 40.800 -0.048 0.000 0.961 113 D HN -0.010 nan 8.370 nan 0.000 0.460 114 A N -0.140 122.646 122.820 -0.056 0.000 1.898 114 A HA -0.074 4.248 4.320 0.004 0.000 0.216 114 A C 2.128 179.657 177.584 -0.093 0.000 1.181 114 A CA 1.122 53.104 52.037 -0.091 0.000 0.620 114 A CB -0.858 18.091 19.000 -0.084 0.000 0.819 114 A HN 0.377 nan 8.150 nan 0.000 0.442 115 L N 0.148 121.324 121.223 -0.078 0.000 2.046 115 L HA -0.038 4.304 4.340 0.004 0.000 0.208 115 L C 2.460 179.335 176.870 0.008 0.000 1.077 115 L CA 2.129 56.924 54.840 -0.076 0.000 0.747 115 L CB -1.112 40.882 42.059 -0.108 0.000 0.896 115 L HN 0.332 nan 8.230 nan 0.000 0.432 116 G N -1.051 107.786 108.800 0.062 0.000 2.418 116 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 116 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 116 G C 1.731 176.636 174.900 0.007 0.000 1.158 116 G CA 0.849 45.991 45.100 0.069 0.000 0.771 116 G HN 0.385 nan 8.290 nan 0.000 0.545 117 K N -0.143 120.227 120.400 -0.049 0.000 2.057 117 K HA 0.038 4.361 4.320 0.004 0.000 0.206 117 K C 2.576 179.117 176.600 -0.098 0.000 1.050 117 K CA 0.792 57.035 56.287 -0.072 0.000 0.935 117 K CB -0.259 32.179 32.500 -0.103 0.000 0.715 117 K HN 0.178 nan 8.250 nan 0.000 0.439 118 V N 1.180 120.993 119.914 -0.168 0.000 2.324 118 V HA -0.250 3.872 4.120 0.004 0.000 0.250 118 V C 1.702 177.605 176.094 -0.318 0.000 1.060 118 V CA 1.715 63.848 62.300 -0.279 0.000 1.042 118 V CB -0.510 31.063 31.823 -0.417 0.000 0.650 118 V HN 0.384 nan 8.190 nan 0.000 0.450 119 H N -0.398 118.664 119.070 -0.013 0.000 2.524 119 H HA 0.205 4.764 4.556 0.004 0.000 0.280 119 H C 0.731 176.058 175.328 -0.001 0.000 1.018 119 H CA 0.031 56.077 56.048 -0.004 0.000 1.165 119 H CB -0.327 29.439 29.762 0.007 0.000 1.411 119 H HN 0.612 nan 8.280 nan 0.000 0.569 120 E N 0.821 121.053 120.200 0.054 0.000 2.269 120 E HA -0.184 4.168 4.350 0.004 0.000 0.223 120 E C -0.207 176.423 176.600 0.051 0.000 1.244 120 E CA 0.713 57.135 56.400 0.036 0.000 0.713 120 E CB -1.229 28.488 29.700 0.028 0.000 1.178 120 E HN 0.215 nan 8.360 nan 0.000 0.370 121 T N -0.451 114.142 114.554 0.064 0.000 2.912 121 T HA 0.457 4.809 4.350 0.004 0.000 0.299 121 T C -2.783 171.951 174.700 0.057 0.000 1.052 121 T CA -2.279 59.858 62.100 0.062 0.000 0.996 121 T CB 1.610 70.524 68.868 0.077 0.000 1.070 121 T HN -0.226 nan 8.240 nan 0.000 0.465 122 P HA 0.089 nan 4.420 nan 0.000 0.266 122 P C 0.925 178.270 177.300 0.074 0.000 1.195 122 P CA -0.361 62.799 63.100 0.100 0.000 0.768 122 P CB 0.438 32.224 31.700 0.143 0.000 0.838 123 L N 5.685 126.885 121.223 -0.038 0.000 2.013 123 L HA -0.188 4.154 4.340 0.004 0.000 0.212 123 L C 2.151 179.028 176.870 0.013 0.000 1.073 123 L CA 1.907 56.692 54.840 -0.092 0.000 0.753 123 L CB -1.191 40.635 42.059 -0.389 0.000 0.890 123 L HN 0.231 nan 8.230 nan 0.000 0.432 124 V N -0.431 119.595 119.914 0.186 0.000 2.392 124 V HA -0.336 3.786 4.120 0.004 0.000 0.249 124 V C 2.549 178.673 176.094 0.049 0.000 1.059 124 V CA 2.358 64.723 62.300 0.108 0.000 1.051 124 V CB -0.436 31.456 31.823 0.115 0.000 0.658 124 V HN 0.635 nan 8.190 nan 0.000 0.455 125 K N -0.651 119.786 120.400 0.060 0.000 2.228 125 K HA -0.042 4.280 4.320 0.004 0.000 0.202 125 K C 1.966 178.590 176.600 0.039 0.000 1.051 125 K CA 1.319 57.629 56.287 0.038 0.000 0.960 125 K CB -0.208 32.314 32.500 0.037 0.000 0.743 125 K HN 0.445 nan 8.250 nan 0.000 0.458 126 L N 1.243 122.500 121.223 0.058 0.000 2.141 126 L HA -0.084 4.258 4.340 0.004 0.000 0.209 126 L C 1.637 178.554 176.870 0.079 0.000 1.094 126 L CA 1.443 56.334 54.840 0.085 0.000 0.763 126 L CB -0.102 42.050 42.059 0.155 0.000 0.908 126 L HN 0.086 nan 8.230 nan 0.000 0.437 127 L N -0.530 120.708 121.223 0.025 0.000 2.610 127 L HA 0.186 4.528 4.340 0.004 0.000 0.232 127 L C 1.448 178.323 176.870 0.007 0.000 1.149 127 L CA 0.610 55.441 54.840 -0.016 0.000 0.872 127 L CB -0.749 41.253 42.059 -0.096 0.000 0.992 127 L HN 0.550 nan 8.230 nan 0.000 0.447 128 G N -0.278 108.532 108.800 0.017 0.000 2.144 128 G HA2 -0.156 3.806 3.960 0.004 0.000 0.218 128 G HA3 -0.156 3.806 3.960 0.004 0.000 0.218 128 G C 0.127 175.033 174.900 0.011 0.000 0.988 128 G CA -0.044 45.065 45.100 0.014 0.000 0.659 128 G HN 0.509 nan 8.290 nan 0.000 0.522 129 A N -0.563 122.263 122.820 0.010 0.000 2.346 129 A HA 0.836 5.158 4.320 0.004 0.000 0.313 129 A C -0.038 177.548 177.584 0.003 0.000 1.140 129 A CA -0.703 51.338 52.037 0.007 0.000 0.826 129 A CB 0.915 19.920 19.000 0.008 0.000 1.332 129 A HN 0.216 nan 8.150 nan 0.000 0.457 130 N N 0.360 119.058 118.700 -0.003 0.000 2.509 130 N HA 0.496 5.238 4.740 0.004 0.000 0.287 130 N C -0.076 175.420 175.510 -0.023 0.000 1.121 130 N CA 0.037 53.080 53.050 -0.011 0.000 0.977 130 N CB 1.672 40.151 38.487 -0.013 0.000 1.167 130 N HN 0.809 nan 8.380 nan 0.000 0.476 131 A N 1.983 124.781 122.820 -0.036 0.000 2.488 131 A HA 0.317 4.640 4.320 0.004 0.000 0.249 131 A C 0.465 178.010 177.584 -0.066 0.000 1.083 131 A CA 0.008 52.004 52.037 -0.068 0.000 0.768 131 A CB -0.034 18.916 19.000 -0.084 0.000 1.017 131 A HN 0.810 nan 8.150 nan 0.000 0.496 132 R N 1.672 122.127 120.500 -0.075 0.000 2.774 132 R HA 0.715 5.057 4.340 0.004 0.000 0.272 132 R C -3.329 172.922 176.300 -0.081 0.000 1.000 132 R CA -1.933 54.129 56.100 -0.064 0.000 0.906 132 R CB 0.699 30.972 30.300 -0.045 0.000 1.227 132 R HN 0.354 nan 8.270 nan 0.000 0.468 133 P HA 0.135 nan 4.420 nan 0.000 0.276 133 P C -0.943 176.313 177.300 -0.073 0.000 1.235 133 P CA -0.525 62.523 63.100 -0.088 0.000 0.772 133 P CB 1.050 32.703 31.700 -0.078 0.000 0.871 134 V N 4.340 124.213 119.914 -0.068 0.000 2.417 134 V HA 0.199 4.321 4.120 0.004 0.000 0.291 134 V C 0.546 176.636 176.094 -0.006 0.000 1.024 134 V CA -0.733 61.545 62.300 -0.037 0.000 0.861 134 V CB 1.121 32.939 31.823 -0.009 0.000 0.985 134 V HN 0.581 nan 8.190 nan 0.000 0.436 135 Q N 3.698 123.458 119.800 -0.066 0.000 2.349 135 Q HA 0.557 4.900 4.340 0.004 0.000 0.287 135 Q C -0.208 175.917 176.000 0.208 0.000 1.044 135 Q CA -0.078 55.698 55.803 -0.046 0.000 0.918 135 Q CB 0.779 29.262 28.738 -0.425 0.000 1.242 135 Q HN 0.816 nan 8.270 nan 0.000 0.405 136 A N 2.737 125.830 122.820 0.456 0.000 2.401 136 A HA 0.650 4.972 4.320 0.004 0.000 0.310 136 A C -1.519 176.427 177.584 0.603 0.000 1.075 136 A CA -0.912 51.449 52.037 0.540 0.000 0.746 136 A CB 0.995 20.366 19.000 0.620 0.000 1.277 136 A HN 0.741 nan 8.150 nan 0.000 0.425 137 Y N -0.419 120.015 120.300 0.223 0.000 2.487 137 Y HA 0.728 5.280 4.550 0.004 0.000 0.337 137 Y C -0.509 175.119 175.900 -0.453 0.000 1.076 137 Y CA -1.588 56.401 58.100 -0.184 0.000 1.115 137 Y CB 1.017 39.121 38.460 -0.594 0.000 1.235 137 Y HN 0.514 nan 8.280 nan 0.000 0.468 138 D N 1.337 121.388 120.400 -0.581 0.000 2.249 138 D HA 0.222 4.864 4.640 0.004 0.000 0.246 138 D C -0.916 175.015 176.300 -0.615 0.000 1.114 138 D CA 0.079 53.573 54.000 -0.845 0.000 0.854 138 D CB 1.412 41.601 40.800 -1.018 0.000 1.132 138 D HN 0.603 nan 8.370 nan 0.000 0.461 139 S N 3.122 118.548 115.700 -0.457 0.000 2.438 139 S HA 0.326 4.799 4.470 0.004 0.000 0.293 139 S C -0.441 174.056 174.600 -0.171 0.000 1.141 139 S CA -0.388 57.672 58.200 -0.234 0.000 1.080 139 S CB 0.151 63.290 63.200 -0.102 0.000 0.978 139 S HN 0.498 nan 8.310 nan 0.000 0.479 140 H N 1.594 120.599 119.070 -0.109 0.000 3.247 140 H HA 0.699 5.258 4.556 0.004 0.000 0.262 140 H C 0.545 175.825 175.328 -0.080 0.000 1.646 140 H CA -0.928 55.040 56.048 -0.134 0.000 1.600 140 H CB 1.388 31.057 29.762 -0.155 0.000 1.635 140 H HN 0.684 nan 8.280 nan 0.000 0.915 141 S N -0.206 115.539 115.700 0.075 0.000 2.998 141 S HA 0.274 4.746 4.470 0.004 0.000 0.323 141 S C -1.086 173.553 174.600 0.064 0.000 1.141 141 S CA -0.910 57.324 58.200 0.056 0.000 0.873 141 S CB 0.515 63.744 63.200 0.047 0.000 1.315 141 S HN 0.364 nan 8.310 nan 0.000 0.637 142 L N 2.089 123.353 121.223 0.068 0.000 2.401 142 L HA 0.425 4.768 4.340 0.004 0.000 0.283 142 L C -0.373 176.567 176.870 0.116 0.000 1.151 142 L CA 0.316 55.153 54.840 -0.005 0.000 0.942 142 L CB -0.447 41.520 42.059 -0.154 0.000 1.283 142 L HN 0.601 nan 8.230 nan 0.000 0.442 143 D N 3.455 123.951 120.400 0.160 0.000 2.398 143 D HA 0.257 4.899 4.640 0.004 0.000 0.210 143 D C 0.972 177.351 176.300 0.132 0.000 1.094 143 D CA 0.808 54.889 54.000 0.136 0.000 0.839 143 D CB 0.533 41.360 40.800 0.045 0.000 0.963 143 D HN 0.645 nan 8.370 nan 0.000 0.506 144 G N 0.659 109.598 108.800 0.231 0.000 2.785 144 G HA2 -0.270 3.692 3.960 0.004 0.000 0.685 144 G HA3 -0.270 3.692 3.960 0.004 0.000 0.685 144 G C 1.062 175.960 174.900 -0.003 0.000 1.480 144 G CA -0.395 44.761 45.100 0.092 0.000 0.915 144 G HN 0.043 nan 8.290 nan 0.000 0.576 145 V N 1.571 121.432 119.914 -0.088 0.000 2.282 145 V HA -0.243 3.879 4.120 0.004 0.000 0.249 145 V C 2.956 179.016 176.094 -0.056 0.000 1.057 145 V CA 3.094 65.341 62.300 -0.088 0.000 1.032 145 V CB -0.696 31.060 31.823 -0.111 0.000 0.645 145 V HN 0.898 nan 8.190 nan 0.000 0.447 146 K N -0.437 119.936 120.400 -0.045 0.000 1.984 146 K HA -0.178 4.144 4.320 0.004 0.000 0.209 146 K C 2.176 178.754 176.600 -0.038 0.000 1.046 146 K CA 1.702 57.967 56.287 -0.037 0.000 0.934 146 K CB -0.294 32.190 32.500 -0.027 0.000 0.717 146 K HN 0.305 nan 8.250 nan 0.000 0.438 147 L N 1.035 122.243 121.223 -0.026 0.000 2.131 147 L HA -0.047 4.295 4.340 0.004 0.000 0.210 147 L C 2.110 178.924 176.870 -0.092 0.000 1.092 147 L CA 1.924 56.738 54.840 -0.044 0.000 0.759 147 L CB -0.613 41.442 42.059 -0.007 0.000 0.903 147 L HN 0.255 nan 8.230 nan 0.000 0.435 148 A N -1.545 121.241 122.820 -0.058 0.000 1.902 148 A HA -0.186 4.136 4.320 0.004 0.000 0.217 148 A C 2.245 179.788 177.584 -0.068 0.000 1.181 148 A CA 2.226 54.230 52.037 -0.055 0.000 0.623 148 A CB -1.133 17.866 19.000 -0.001 0.000 0.818 148 A HN 0.498 nan 8.150 nan 0.000 0.443 149 T N -0.019 114.494 114.554 -0.067 0.000 2.821 149 T HA -0.109 4.243 4.350 0.004 0.000 0.267 149 T C 1.734 176.381 174.700 -0.088 0.000 1.046 149 T CA 1.564 63.618 62.100 -0.076 0.000 1.139 149 T CB -0.231 68.595 68.868 -0.069 0.000 0.871 149 T HN 0.657 nan 8.240 nan 0.000 0.454 150 E N 1.025 121.172 120.200 -0.089 0.000 2.051 150 E HA -0.099 4.253 4.350 0.004 0.000 0.192 150 E C 2.575 179.099 176.600 -0.127 0.000 0.991 150 E CA 0.889 57.236 56.400 -0.088 0.000 0.799 150 E CB -0.101 29.558 29.700 -0.068 0.000 0.748 150 E HN 0.390 nan 8.360 nan 0.000 0.449 151 R N 0.373 120.740 120.500 -0.222 0.000 2.092 151 R HA -0.061 4.281 4.340 0.004 0.000 0.231 151 R C 2.348 178.556 176.300 -0.153 0.000 1.119 151 R CA 1.012 56.886 56.100 -0.376 0.000 0.970 151 R CB -0.245 29.545 30.300 -0.850 0.000 0.864 151 R HN 0.108 nan 8.270 nan 0.000 0.440 152 A N 0.708 123.505 122.820 -0.037 0.000 1.898 152 A HA -0.089 4.234 4.320 0.004 0.000 0.216 152 A C 2.347 179.892 177.584 -0.065 0.000 1.181 152 A CA 1.147 53.208 52.037 0.040 0.000 0.620 152 A CB -0.474 18.495 19.000 -0.051 0.000 0.819 152 A HN 0.098 nan 8.150 nan 0.000 0.442 153 V N -0.079 119.774 119.914 -0.103 0.000 2.295 153 V HA -0.244 3.879 4.120 0.004 0.000 0.246 153 V C 2.776 178.854 176.094 -0.027 0.000 1.049 153 V CA 2.533 64.774 62.300 -0.100 0.000 1.024 153 V CB -1.234 30.538 31.823 -0.085 0.000 0.648 153 V HN 0.623 nan 8.190 nan 0.000 0.447 154 T N 0.448 114.996 114.554 -0.010 0.000 2.699 154 T HA -0.236 4.116 4.350 0.004 0.000 0.268 154 T C 2.039 176.808 174.700 0.114 0.000 1.036 154 T CA 1.758 63.878 62.100 0.033 0.000 1.147 154 T CB -0.496 68.376 68.868 0.007 0.000 0.862 154 T HN 0.589 nan 8.240 nan 0.000 0.446 155 A N 1.499 124.417 122.820 0.165 0.000 1.877 155 A HA 0.122 4.444 4.320 0.004 0.000 0.216 155 A C 2.685 180.513 177.584 0.406 0.000 1.186 155 A CA 1.929 54.161 52.037 0.326 0.000 0.620 155 A CB -1.188 17.999 19.000 0.312 0.000 0.822 155 A HN 0.524 nan 8.150 nan 0.000 0.443 156 A N -0.227 122.770 122.820 0.295 0.000 1.940 156 A HA -0.198 4.125 4.320 0.004 0.000 0.219 156 A C 1.896 179.591 177.584 0.185 0.000 1.176 156 A CA 1.711 53.930 52.037 0.303 0.000 0.631 156 A CB -0.554 18.454 19.000 0.012 0.000 0.814 156 A HN 0.658 nan 8.150 nan 0.000 0.446 157 E N -0.377 119.893 120.200 0.117 0.000 2.150 157 E HA -0.076 4.276 4.350 0.004 0.000 0.193 157 E C 1.425 178.073 176.600 0.080 0.000 0.985 157 E CA 0.764 57.211 56.400 0.078 0.000 0.814 157 E CB -0.209 29.523 29.700 0.053 0.000 0.752 157 E HN 0.616 nan 8.360 nan 0.000 0.466 158 L N -0.454 120.843 121.223 0.123 0.000 2.599 158 L HA 0.098 4.440 4.340 0.004 0.000 0.230 158 L C 1.372 178.207 176.870 -0.060 0.000 1.141 158 L CA 0.420 55.306 54.840 0.077 0.000 0.877 158 L CB 0.085 42.259 42.059 0.191 0.000 1.009 158 L HN 0.330 nan 8.230 nan 0.000 0.447 159 G N -0.807 107.990 108.800 -0.004 0.000 2.176 159 G HA2 -0.279 3.683 3.960 0.004 0.000 0.232 159 G HA3 -0.279 3.683 3.960 0.004 0.000 0.232 159 G C 0.159 174.987 174.900 -0.119 0.000 0.986 159 G CA -0.576 44.476 45.100 -0.079 0.000 0.643 159 G HN 0.133 nan 8.290 nan 0.000 0.522 160 F N 0.964 120.987 119.950 0.122 0.000 2.529 160 F HA 0.490 5.020 4.527 0.004 0.000 0.365 160 F C 1.864 177.671 175.800 0.012 0.000 1.102 160 F CA 0.073 58.122 58.000 0.082 0.000 1.271 160 F CB 0.706 39.745 39.000 0.064 0.000 1.120 160 F HN -0.054 nan 8.300 nan 0.000 0.579 161 R N 1.658 122.160 120.500 0.004 0.000 2.393 161 R HA 0.562 4.905 4.340 0.004 0.000 0.244 161 R C -0.482 175.178 176.300 -1.066 0.000 0.920 161 R CA -0.058 55.798 56.100 -0.407 0.000 1.076 161 R CB 0.347 30.608 30.300 -0.064 0.000 1.119 161 R HN 0.592 nan 8.270 nan 0.000 0.524 162 A N 0.342 122.615 122.820 -0.911 0.000 2.594 162 A HA 0.525 4.848 4.320 0.004 0.000 0.296 162 A C -1.035 176.301 177.584 -0.414 0.000 1.061 162 A CA -0.748 50.769 52.037 -0.868 0.000 0.689 162 A CB 1.369 19.840 19.000 -0.882 0.000 1.280 162 A HN -0.003 nan 8.150 nan 0.000 0.406 163 V N -1.181 118.578 119.914 -0.258 0.000 2.914 163 V HA 0.852 4.975 4.120 0.004 0.000 0.314 163 V C -0.492 175.356 176.094 -0.410 0.000 1.084 163 V CA -0.963 61.178 62.300 -0.266 0.000 0.963 163 V CB 1.806 33.549 31.823 -0.134 0.000 1.025 163 V HN 1.031 nan 8.190 nan 0.000 0.432 164 K N 1.374 121.543 120.400 -0.385 0.000 2.274 164 K HA 0.645 4.968 4.320 0.004 0.000 0.262 164 K C -0.580 175.895 176.600 -0.209 0.000 0.961 164 K CA -0.203 55.862 56.287 -0.371 0.000 0.833 164 K CB 1.757 34.089 32.500 -0.280 0.000 1.102 164 K HN 1.063 nan 8.250 nan 0.000 0.436 165 T N 2.457 116.916 114.554 -0.159 0.000 2.918 165 T HA 0.401 4.754 4.350 0.004 0.000 0.286 165 T C -0.996 173.659 174.700 -0.076 0.000 1.026 165 T CA -0.837 61.226 62.100 -0.062 0.000 1.031 165 T CB 0.720 69.570 68.868 -0.030 0.000 1.046 165 T HN 0.375 nan 8.240 nan 0.000 0.479 166 K N 3.836 124.209 120.400 -0.045 0.000 2.172 166 K HA 0.538 4.860 4.320 0.004 0.000 0.276 166 K C 0.222 176.729 176.600 -0.155 0.000 1.013 166 K CA -0.444 55.787 56.287 -0.094 0.000 0.913 166 K CB 1.031 33.491 32.500 -0.065 0.000 1.055 166 K HN 0.719 nan 8.250 nan 0.000 0.461 167 I N -3.664 116.740 120.570 -0.278 0.000 3.516 167 I HA 0.784 4.956 4.170 0.004 0.000 0.297 167 I C 0.378 176.324 176.117 -0.286 0.000 1.139 167 I CA -1.127 59.993 61.300 -0.300 0.000 1.020 167 I CB 2.027 39.834 38.000 -0.322 0.000 1.341 167 I HN 0.574 nan 8.210 nan 0.000 0.490 168 G N 0.518 109.315 108.800 -0.004 0.000 2.245 168 G HA2 -0.121 3.841 3.960 0.004 0.000 0.130 168 G HA3 -0.121 3.841 3.960 0.004 0.000 0.130 168 G C -0.711 174.206 174.900 0.029 0.000 1.040 168 G CA -0.636 44.603 45.100 0.232 0.000 0.713 168 G HN 0.607 nan 8.290 nan 0.000 0.488 169 Y N -0.462 119.901 120.300 0.105 0.000 2.281 169 Y HA 0.381 4.934 4.550 0.004 0.000 0.337 169 Y C -0.263 175.670 175.900 0.055 0.000 1.304 169 Y CA -1.124 57.010 58.100 0.056 0.000 1.465 169 Y CB 0.408 38.888 38.460 0.032 0.000 1.350 169 Y HN 0.022 nan 8.280 nan 0.000 0.575 170 P HA -0.118 nan 4.420 nan 0.000 0.216 170 P C -0.749 176.610 177.300 0.098 0.000 1.150 170 P CA 1.788 64.954 63.100 0.111 0.000 0.837 170 P CB 0.242 31.992 31.700 0.084 0.000 0.786 171 A N -1.434 121.454 122.820 0.112 0.000 2.350 171 A HA 0.377 4.699 4.320 0.004 0.000 0.324 171 A C 0.714 178.357 177.584 0.099 0.000 1.118 171 A CA -0.536 51.547 52.037 0.077 0.000 0.783 171 A CB 0.635 19.661 19.000 0.042 0.000 1.236 171 A HN 0.035 nan 8.150 nan 0.000 0.457 172 L N 0.902 122.173 121.223 0.081 0.000 2.127 172 L HA -0.127 4.215 4.340 0.004 0.000 0.211 172 L C 1.300 178.205 176.870 0.059 0.000 1.089 172 L CA 2.454 57.349 54.840 0.092 0.000 0.757 172 L CB -0.485 41.613 42.059 0.066 0.000 0.899 172 L HN 0.755 nan 8.230 nan 0.000 0.434 173 D N -0.787 119.629 120.400 0.027 0.000 2.218 173 D HA -0.185 4.458 4.640 0.004 0.000 0.204 173 D C 2.172 178.446 176.300 -0.044 0.000 0.976 173 D CA 1.040 55.037 54.000 -0.005 0.000 0.853 173 D CB 0.073 40.866 40.800 -0.011 0.000 0.939 173 D HN 0.530 nan 8.370 nan 0.000 0.481 174 Q N 0.149 119.912 119.800 -0.061 0.000 2.083 174 Q HA -0.087 4.256 4.340 0.004 0.000 0.198 174 Q C 1.601 177.457 176.000 -0.240 0.000 0.969 174 Q CA 0.914 56.588 55.803 -0.214 0.000 0.838 174 Q CB 0.143 28.712 28.738 -0.281 0.000 0.900 174 Q HN 0.162 nan 8.270 nan 0.000 0.436 175 D N 0.416 120.819 120.400 0.006 0.000 2.116 175 D HA -0.169 4.473 4.640 0.004 0.000 0.193 175 D C 1.758 178.065 176.300 0.011 0.000 0.998 175 D CA 1.115 55.179 54.000 0.106 0.000 0.836 175 D CB -0.137 40.780 40.800 0.196 0.000 0.951 175 D HN 0.216 nan 8.370 nan 0.000 0.449 176 L N 0.363 121.587 121.223 0.002 0.000 2.093 176 L HA -0.080 4.262 4.340 0.004 0.000 0.208 176 L C 2.486 179.328 176.870 -0.045 0.000 1.085 176 L CA 0.944 55.777 54.840 -0.011 0.000 0.755 176 L CB -0.361 41.697 42.059 -0.003 0.000 0.904 176 L HN -0.027 nan 8.230 nan 0.000 0.435 177 A N -0.256 122.516 122.820 -0.080 0.000 1.898 177 A HA -0.127 4.196 4.320 0.004 0.000 0.216 177 A C 2.346 179.868 177.584 -0.104 0.000 1.181 177 A CA 1.599 53.578 52.037 -0.096 0.000 0.620 177 A CB -0.729 18.194 19.000 -0.128 0.000 0.819 177 A HN 0.170 nan 8.150 nan 0.000 0.442 178 V N -0.431 119.403 119.914 -0.134 0.000 2.261 178 V HA -0.236 3.887 4.120 0.004 0.000 0.246 178 V C 2.578 178.637 176.094 -0.058 0.000 1.047 178 V CA 2.036 64.276 62.300 -0.101 0.000 1.015 178 V CB -0.847 30.925 31.823 -0.085 0.000 0.642 178 V HN 0.361 nan 8.190 nan 0.000 0.446 179 V N -0.130 119.757 119.914 -0.045 0.000 2.332 179 V HA -0.291 3.831 4.120 0.004 0.000 0.248 179 V C 2.601 178.670 176.094 -0.041 0.000 1.055 179 V CA 2.243 64.519 62.300 -0.040 0.000 1.038 179 V CB -0.780 31.023 31.823 -0.032 0.000 0.651 179 V HN 0.479 nan 8.190 nan 0.000 0.450 180 R N -0.341 120.134 120.500 -0.041 0.000 2.075 180 R HA -0.132 4.210 4.340 0.004 0.000 0.232 180 R C 2.666 178.939 176.300 -0.046 0.000 1.126 180 R CA 1.580 57.657 56.100 -0.038 0.000 0.963 180 R CB -0.540 29.738 30.300 -0.035 0.000 0.858 180 R HN 0.485 nan 8.270 nan 0.000 0.435 181 S N 0.660 116.327 115.700 -0.055 0.000 2.368 181 S HA -0.065 4.408 4.470 0.004 0.000 0.224 181 S C 1.940 176.499 174.600 -0.067 0.000 1.029 181 S CA 0.869 59.033 58.200 -0.059 0.000 0.988 181 S CB -0.090 63.072 63.200 -0.064 0.000 0.838 181 S HN 0.193 nan 8.310 nan 0.000 0.462 182 I N 1.081 121.611 120.570 -0.067 0.000 2.142 182 I HA -0.176 3.997 4.170 0.004 0.000 0.240 182 I C 2.801 178.861 176.117 -0.095 0.000 1.078 182 I CA 1.568 62.818 61.300 -0.084 0.000 1.343 182 I CB -0.393 37.569 38.000 -0.064 0.000 1.046 182 I HN 0.271 nan 8.210 nan 0.000 0.405 183 R N 1.307 121.768 120.500 -0.064 0.000 2.103 183 R HA -0.221 4.121 4.340 0.004 0.000 0.242 183 R C 2.181 178.446 176.300 -0.059 0.000 1.142 183 R CA 1.790 57.860 56.100 -0.050 0.000 0.960 183 R CB -0.525 29.759 30.300 -0.026 0.000 0.858 183 R HN 0.415 nan 8.270 nan 0.000 0.439 184 Q N -0.952 118.814 119.800 -0.057 0.000 2.096 184 Q HA -0.096 4.246 4.340 0.004 0.000 0.204 184 Q C 2.058 178.016 176.000 -0.069 0.000 0.982 184 Q CA 1.927 57.698 55.803 -0.052 0.000 0.850 184 Q CB -0.198 28.512 28.738 -0.047 0.000 0.901 184 Q HN 0.495 nan 8.270 nan 0.000 0.422 185 A N 0.286 123.050 122.820 -0.093 0.000 1.970 185 A HA -0.055 4.267 4.320 0.004 0.000 0.216 185 A C 2.057 179.546 177.584 -0.159 0.000 1.170 185 A CA 1.313 53.282 52.037 -0.112 0.000 0.645 185 A CB -0.116 18.812 19.000 -0.120 0.000 0.816 185 A HN 0.304 nan 8.150 nan 0.000 0.447 186 V N -4.111 115.669 119.914 -0.223 0.000 3.643 186 V HA 0.562 4.684 4.120 0.004 0.000 0.280 186 V C 0.973 176.956 176.094 -0.184 0.000 1.351 186 V CA 0.161 62.249 62.300 -0.353 0.000 1.073 186 V CB -1.112 30.188 31.823 -0.871 0.000 0.863 186 V HN 1.609 nan 8.190 nan 0.000 0.436 187 G N 0.865 109.613 108.800 -0.088 0.000 2.730 187 G HA2 -0.186 3.776 3.960 0.004 0.000 0.686 187 G HA3 -0.186 3.776 3.960 0.004 0.000 0.686 187 G C -0.197 174.724 174.900 0.036 0.000 1.343 187 G CA 0.033 45.124 45.100 -0.014 0.000 0.826 187 G HN 0.292 nan 8.290 nan 0.000 0.582 188 D N -0.363 120.061 120.400 0.040 0.000 2.371 188 D HA -0.061 4.581 4.640 0.004 0.000 0.221 188 D C 1.493 177.841 176.300 0.080 0.000 0.986 188 D CA 0.888 54.919 54.000 0.051 0.000 0.899 188 D CB 0.246 41.067 40.800 0.034 0.000 0.902 188 D HN 0.437 nan 8.370 nan 0.000 0.530 189 D N -0.136 120.330 120.400 0.109 0.000 2.194 189 D HA -0.075 4.567 4.640 0.004 0.000 0.204 189 D C 0.430 176.828 176.300 0.163 0.000 0.964 189 D CA -0.025 54.047 54.000 0.121 0.000 0.846 189 D CB 0.084 40.958 40.800 0.122 0.000 0.962 189 D HN 0.031 nan 8.370 nan 0.000 0.490 190 F N 0.794 120.747 119.950 0.004 0.000 2.563 190 F HA 0.298 4.828 4.527 0.004 0.000 0.363 190 F C 1.272 177.039 175.800 -0.054 0.000 1.123 190 F CA 0.040 58.034 58.000 -0.010 0.000 1.307 190 F CB 0.913 39.901 39.000 -0.019 0.000 1.115 190 F HN -0.180 nan 8.300 nan 0.000 0.592 191 G N 6.402 115.041 108.800 -0.269 0.000 2.355 191 G HA2 0.443 4.405 3.960 0.004 0.000 0.276 191 G HA3 0.443 4.405 3.960 0.004 0.000 0.276 191 G C -0.814 173.928 174.900 -0.264 0.000 1.198 191 G CA -0.530 44.391 45.100 -0.298 0.000 0.876 191 G HN 0.638 nan 8.290 nan 0.000 0.478 192 I N 2.986 123.417 120.570 -0.231 0.000 2.420 192 I HA 0.220 4.393 4.170 0.004 0.000 0.282 192 I C -0.351 175.514 176.117 -0.421 0.000 1.019 192 I CA -0.566 60.590 61.300 -0.239 0.000 1.130 192 I CB 1.679 39.617 38.000 -0.104 0.000 1.262 192 I HN 0.254 nan 8.210 nan 0.000 0.454 193 M N 6.778 125.979 119.600 -0.666 0.000 2.314 193 M HA 0.476 4.958 4.480 0.004 0.000 0.342 193 M C -0.250 175.757 176.300 -0.488 0.000 1.171 193 M CA -0.533 54.229 55.300 -0.896 0.000 1.098 193 M CB 1.631 33.267 32.600 -1.607 0.000 1.559 193 M HN 0.392 nan 8.290 nan 0.000 0.459 194 V N -1.292 118.438 119.914 -0.307 0.000 2.735 194 V HA 0.810 4.932 4.120 0.004 0.000 0.310 194 V C -1.514 174.528 176.094 -0.086 0.000 1.061 194 V CA -0.683 61.502 62.300 -0.191 0.000 0.913 194 V CB 2.092 33.801 31.823 -0.190 0.000 1.005 194 V HN 0.774 nan 8.190 nan 0.000 0.428 195 D N 1.827 122.150 120.400 -0.128 0.000 2.593 195 D HA 0.425 5.067 4.640 0.004 0.000 0.251 195 D C -0.472 175.748 176.300 -0.134 0.000 1.140 195 D CA -0.383 53.597 54.000 -0.034 0.000 0.855 195 D CB 1.927 42.753 40.800 0.044 0.000 1.267 195 D HN 0.584 nan 8.370 nan 0.000 0.532 196 Y N 2.469 122.791 120.300 0.037 0.000 2.523 196 Y HA 0.128 4.681 4.550 0.004 0.000 0.279 196 Y C 0.801 176.701 175.900 0.001 0.000 1.139 196 Y CA 0.082 58.188 58.100 0.009 0.000 1.296 196 Y CB -0.297 38.166 38.460 0.005 0.000 1.045 196 Y HN 0.490 nan 8.280 nan 0.000 0.538 197 N N 1.435 120.219 118.700 0.141 0.000 2.714 197 N HA -0.325 4.418 4.740 0.004 0.000 0.252 197 N C -0.314 175.243 175.510 0.078 0.000 1.014 197 N CA 0.948 54.052 53.050 0.090 0.000 0.735 197 N CB -1.134 37.396 38.487 0.071 0.000 0.924 197 N HN 0.427 nan 8.380 nan 0.000 0.540 198 Q N -3.609 116.242 119.800 0.085 0.000 2.481 198 Q HA -0.281 4.061 4.340 0.004 0.000 0.258 198 Q C 0.810 176.814 176.000 0.008 0.000 0.961 198 Q CA 1.106 56.932 55.803 0.037 0.000 1.121 198 Q CB -2.072 26.676 28.738 0.017 0.000 1.503 198 Q HN 0.780 nan 8.270 nan 0.000 0.544 199 S N -1.159 114.560 115.700 0.032 0.000 2.593 199 S HA 0.273 4.745 4.470 0.004 0.000 0.217 199 S C 0.624 175.189 174.600 -0.057 0.000 0.966 199 S CA -0.144 58.060 58.200 0.007 0.000 0.914 199 S CB 0.310 63.544 63.200 0.058 0.000 0.776 199 S HN 0.349 nan 8.310 nan 0.000 0.523 200 L N 2.210 123.354 121.223 -0.131 0.000 2.342 200 L HA 0.565 4.907 4.340 0.004 0.000 0.271 200 L C -0.605 176.169 176.870 -0.159 0.000 1.008 200 L CA -1.199 53.529 54.840 -0.187 0.000 0.818 200 L CB 1.494 43.342 42.059 -0.352 0.000 1.296 200 L HN 0.155 nan 8.230 nan 0.000 0.427 201 D N 0.332 120.654 120.400 -0.130 0.000 2.354 201 D HA 0.196 4.838 4.640 0.004 0.000 0.247 201 D C 0.893 177.112 176.300 -0.136 0.000 1.138 201 D CA -0.719 53.213 54.000 -0.114 0.000 0.958 201 D CB 1.137 41.889 40.800 -0.079 0.000 1.144 201 D HN 0.137 nan 8.370 nan 0.000 0.458 202 V N 1.269 121.108 119.914 -0.125 0.000 2.282 202 V HA -0.173 3.949 4.120 0.004 0.000 0.249 202 V C -0.834 175.200 176.094 -0.100 0.000 1.057 202 V CA 1.981 64.207 62.300 -0.123 0.000 1.032 202 V CB -1.506 30.259 31.823 -0.097 0.000 0.645 202 V HN 0.657 nan 8.190 nan 0.000 0.447 203 P HA -0.141 nan 4.420 nan 0.000 0.215 203 P C 1.688 178.944 177.300 -0.073 0.000 1.153 203 P CA 2.022 65.084 63.100 -0.062 0.000 0.853 203 P CB -0.167 31.505 31.700 -0.047 0.000 0.788 204 A N -0.065 122.700 122.820 -0.092 0.000 1.898 204 A HA -0.084 4.238 4.320 0.004 0.000 0.216 204 A C 2.318 179.810 177.584 -0.153 0.000 1.181 204 A CA 2.029 54.001 52.037 -0.108 0.000 0.620 204 A CB -1.585 17.344 19.000 -0.119 0.000 0.819 204 A HN 0.189 nan 8.150 nan 0.000 0.442 205 A N -0.109 122.596 122.820 -0.191 0.000 1.930 205 A HA -0.047 4.276 4.320 0.004 0.000 0.217 205 A C 2.106 179.611 177.584 -0.132 0.000 1.175 205 A CA 1.438 53.333 52.037 -0.237 0.000 0.627 205 A CB -0.573 18.282 19.000 -0.241 0.000 0.815 205 A HN 0.492 nan 8.150 nan 0.000 0.443 206 I N -0.496 120.019 120.570 -0.091 0.000 2.179 206 I HA -0.272 3.900 4.170 0.004 0.000 0.242 206 I C 2.565 178.663 176.117 -0.032 0.000 1.088 206 I CA 1.889 63.160 61.300 -0.048 0.000 1.357 206 I CB -0.236 37.740 38.000 -0.040 0.000 1.051 206 I HN 0.389 nan 8.210 nan 0.000 0.409 207 K N 1.114 121.490 120.400 -0.039 0.000 2.002 207 K HA -0.182 4.141 4.320 0.004 0.000 0.209 207 K C 2.372 178.968 176.600 -0.006 0.000 1.048 207 K CA 1.448 57.722 56.287 -0.021 0.000 0.930 207 K CB -0.036 32.448 32.500 -0.026 0.000 0.714 207 K HN 0.186 nan 8.250 nan 0.000 0.438 208 R N 0.062 120.549 120.500 -0.022 0.000 2.092 208 R HA -0.030 4.312 4.340 0.004 0.000 0.231 208 R C 2.495 178.844 176.300 0.081 0.000 1.119 208 R CA 1.454 57.573 56.100 0.031 0.000 0.970 208 R CB -0.195 30.105 30.300 -0.001 0.000 0.864 208 R HN 0.179 nan 8.270 nan 0.000 0.440 209 S N 1.217 116.951 115.700 0.058 0.000 2.368 209 S HA -0.147 4.325 4.470 0.004 0.000 0.224 209 S C 1.865 176.506 174.600 0.069 0.000 1.029 209 S CA 1.113 59.371 58.200 0.097 0.000 0.988 209 S CB -0.078 63.165 63.200 0.070 0.000 0.838 209 S HN 0.375 nan 8.310 nan 0.000 0.462 210 Q N 0.695 120.520 119.800 0.041 0.000 2.170 210 Q HA -0.019 4.323 4.340 0.004 0.000 0.203 210 Q C 2.463 178.485 176.000 0.037 0.000 0.976 210 Q CA 1.272 57.095 55.803 0.034 0.000 0.858 210 Q CB -0.331 28.419 28.738 0.021 0.000 0.907 210 Q HN 0.601 nan 8.270 nan 0.000 0.433 211 A N 0.813 123.658 122.820 0.041 0.000 1.898 211 A HA -0.127 4.196 4.320 0.004 0.000 0.216 211 A C 2.041 179.653 177.584 0.046 0.000 1.181 211 A CA 0.938 52.999 52.037 0.039 0.000 0.620 211 A CB -0.539 18.486 19.000 0.041 0.000 0.819 211 A HN 0.269 nan 8.150 nan 0.000 0.442 212 L N -0.686 120.576 121.223 0.066 0.000 2.093 212 L HA -0.229 4.113 4.340 0.004 0.000 0.208 212 L C 2.845 179.742 176.870 0.046 0.000 1.085 212 L CA 1.669 56.545 54.840 0.060 0.000 0.755 212 L CB -0.423 41.690 42.059 0.090 0.000 0.904 212 L HN 0.623 nan 8.230 nan 0.000 0.435 213 Q N -0.277 119.554 119.800 0.052 0.000 2.135 213 Q HA -0.257 4.085 4.340 0.004 0.000 0.204 213 Q C 2.130 178.150 176.000 0.034 0.000 0.981 213 Q CA 1.449 57.279 55.803 0.045 0.000 0.856 213 Q CB 0.081 28.847 28.738 0.048 0.000 0.902 213 Q HN 0.465 nan 8.270 nan 0.000 0.425 214 Q N 0.165 119.982 119.800 0.029 0.000 2.226 214 Q HA -0.130 4.212 4.340 0.004 0.000 0.204 214 Q C 1.592 177.603 176.000 0.018 0.000 0.975 214 Q CA 0.930 56.746 55.803 0.022 0.000 0.866 214 Q CB -0.004 28.745 28.738 0.019 0.000 0.915 214 Q HN 0.465 nan 8.270 nan 0.000 0.440 215 E N -0.252 119.958 120.200 0.017 0.000 2.358 215 E HA 0.049 4.402 4.350 0.004 0.000 0.195 215 E C 0.789 177.394 176.600 0.008 0.000 1.010 215 E CA 0.761 57.167 56.400 0.009 0.000 0.856 215 E CB 0.078 29.781 29.700 0.004 0.000 0.795 215 E HN 0.478 nan 8.360 nan 0.000 0.504 216 G N 1.501 110.309 108.800 0.014 0.000 2.203 216 G HA2 -0.248 3.715 3.960 0.004 0.000 0.231 216 G HA3 -0.248 3.715 3.960 0.004 0.000 0.231 216 G C 0.457 175.356 174.900 -0.001 0.000 1.058 216 G CA 0.250 45.358 45.100 0.013 0.000 0.781 216 G HN 0.243 nan 8.290 nan 0.000 0.496 217 V N -2.300 117.610 119.914 -0.008 0.000 2.924 217 V HA 0.667 4.789 4.120 0.004 0.000 0.305 217 V C 1.579 177.647 176.094 -0.043 0.000 1.073 217 V CA 0.994 63.266 62.300 -0.046 0.000 1.098 217 V CB 0.881 32.678 31.823 -0.043 0.000 1.000 217 V HN 0.297 nan 8.190 nan 0.000 0.484 218 T N 2.674 117.145 114.554 -0.139 0.000 2.777 218 T HA 0.048 4.401 4.350 0.004 0.000 0.266 218 T C 0.222 174.965 174.700 0.072 0.000 1.040 218 T CA 2.391 64.419 62.100 -0.121 0.000 1.141 218 T CB -0.284 68.339 68.868 -0.408 0.000 0.868 218 T HN 1.079 nan 8.240 nan 0.000 0.444 219 W N -0.681 120.568 121.300 -0.085 0.000 3.066 219 W HA 0.676 5.339 4.660 0.006 0.000 0.330 219 W C -2.547 173.943 176.519 -0.049 0.000 1.253 219 W CA -2.088 55.229 57.345 -0.046 0.000 1.187 219 W CB 0.254 29.684 29.460 -0.051 0.000 1.434 219 W HN -0.203 nan 8.180 nan 0.000 0.572 220 I N 2.205 122.999 120.570 0.374 0.000 2.418 220 I HA 0.269 4.442 4.170 0.004 0.000 0.287 220 I C -0.351 175.909 176.117 0.238 0.000 1.008 220 I CA -0.863 60.609 61.300 0.287 0.000 1.104 220 I CB 1.812 39.946 38.000 0.222 0.000 1.264 220 I HN 0.567 nan 8.210 nan 0.000 0.438 221 E N 6.186 126.539 120.200 0.255 0.000 2.191 221 E HA 0.215 4.567 4.350 0.004 0.000 0.278 221 E C -0.528 176.159 176.600 0.144 0.000 0.972 221 E CA -0.493 55.979 56.400 0.119 0.000 0.804 221 E CB 0.937 30.742 29.700 0.175 0.000 1.110 221 E HN 0.482 nan 8.360 nan 0.000 0.394 222 E N 3.618 123.878 120.200 0.100 0.000 2.023 222 E HA -0.190 4.163 4.350 0.004 0.000 0.164 222 E C -1.789 174.939 176.600 0.213 0.000 1.456 222 E CA -0.061 56.457 56.400 0.196 0.000 0.617 222 E CB -0.256 29.485 29.700 0.068 0.000 1.042 222 E HN 0.504 nan 8.360 nan 0.000 0.301 223 P HA -0.139 nan 4.420 nan 0.000 0.220 223 P C 0.737 177.949 177.300 -0.146 0.000 1.148 223 P CA 1.203 64.304 63.100 0.001 0.000 0.803 223 P CB 0.484 32.146 31.700 -0.062 0.000 0.782 224 T N -1.623 112.796 114.554 -0.226 0.000 2.716 224 T HA 0.447 4.800 4.350 0.004 0.000 0.286 224 T C -0.764 173.894 174.700 -0.070 0.000 1.052 224 T CA -0.933 61.038 62.100 -0.215 0.000 1.024 224 T CB 0.321 68.985 68.868 -0.339 0.000 1.349 224 T HN -0.220 nan 8.240 nan 0.000 0.525 225 L N 3.011 124.169 121.223 -0.109 0.000 2.615 225 L HA 0.008 4.350 4.340 0.004 0.000 0.284 225 L C 2.025 178.829 176.870 -0.109 0.000 1.237 225 L CA -0.019 54.731 54.840 -0.151 0.000 0.905 225 L CB 0.396 42.257 42.059 -0.330 0.000 1.149 225 L HN 0.805 nan 8.230 nan 0.000 0.499 226 Q N 2.832 122.589 119.800 -0.070 0.000 2.170 226 Q HA -0.229 4.113 4.340 0.004 0.000 0.203 226 Q C 1.764 177.759 176.000 -0.009 0.000 0.976 226 Q CA 2.177 57.973 55.803 -0.012 0.000 0.858 226 Q CB -0.458 28.260 28.738 -0.034 0.000 0.907 226 Q HN 0.788 nan 8.270 nan 0.000 0.433 227 H N -1.454 117.610 119.070 -0.011 0.000 2.547 227 H HA 0.064 4.622 4.556 0.003 0.000 0.272 227 H C -0.289 174.771 175.328 -0.446 0.000 0.989 227 H CA 0.770 56.672 56.048 -0.243 0.000 1.214 227 H CB 0.044 29.693 29.762 -0.188 0.000 1.389 227 H HN 0.292 nan 8.280 nan 0.000 0.577 228 D N 0.823 120.966 120.400 -0.428 0.000 2.517 228 D HA -0.016 4.626 4.640 0.004 0.000 0.220 228 D C 0.328 176.715 176.300 0.146 0.000 1.158 228 D CA -0.564 53.338 54.000 -0.163 0.000 0.992 228 D CB -0.188 40.509 40.800 -0.172 0.000 1.058 228 D HN 0.110 nan 8.370 nan 0.000 0.516 229 Y N 1.079 121.444 120.300 0.109 0.000 2.200 229 Y HA -0.068 4.481 4.550 -0.000 0.000 0.290 229 Y C 2.233 178.186 175.900 0.088 0.000 1.137 229 Y CA 0.491 58.644 58.100 0.088 0.000 1.163 229 Y CB -0.396 38.081 38.460 0.029 0.000 0.988 229 Y HN 0.374 nan 8.280 nan 0.000 0.518 230 E N 0.087 120.398 120.200 0.185 0.000 2.051 230 E HA -0.137 4.215 4.350 0.004 0.000 0.192 230 E C 2.559 179.206 176.600 0.078 0.000 0.991 230 E CA 1.188 57.650 56.400 0.103 0.000 0.799 230 E CB -0.621 29.114 29.700 0.057 0.000 0.748 230 E HN 0.490 nan 8.360 nan 0.000 0.449 231 G N 0.309 109.143 108.800 0.057 0.000 2.422 231 G HA2 -0.251 3.712 3.960 0.004 0.000 0.218 231 G HA3 -0.251 3.712 3.960 0.004 0.000 0.218 231 G C 1.553 176.436 174.900 -0.028 0.000 1.146 231 G CA 0.789 45.882 45.100 -0.013 0.000 0.769 231 G HN 0.355 nan 8.290 nan 0.000 0.547 232 H N -0.309 118.773 119.070 0.020 0.000 2.353 232 H HA -0.063 4.494 4.556 0.002 0.000 0.300 232 H C 2.661 178.001 175.328 0.019 0.000 1.090 232 H CA 1.473 57.534 56.048 0.023 0.000 1.327 232 H CB 0.008 29.802 29.762 0.052 0.000 1.383 232 H HN 0.346 nan 8.280 nan 0.000 0.508 233 Q N 1.756 121.645 119.800 0.147 0.000 2.096 233 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 233 Q C 2.234 178.259 176.000 0.042 0.000 0.982 233 Q CA 1.253 57.101 55.803 0.076 0.000 0.850 233 Q CB -0.088 28.686 28.738 0.060 0.000 0.901 233 Q HN 0.473 nan 8.270 nan 0.000 0.422 234 R N -0.283 120.233 120.500 0.027 0.000 2.081 234 R HA -0.097 4.246 4.340 0.004 0.000 0.235 234 R C 2.537 178.833 176.300 -0.007 0.000 1.131 234 R CA 1.536 57.638 56.100 0.004 0.000 0.960 234 R CB -0.391 29.903 30.300 -0.010 0.000 0.856 234 R HN 0.315 nan 8.270 nan 0.000 0.436 235 I N 0.547 121.104 120.570 -0.022 0.000 2.179 235 I HA -0.282 3.890 4.170 0.004 0.000 0.242 235 I C 2.672 178.792 176.117 0.006 0.000 1.088 235 I CA 1.184 62.466 61.300 -0.029 0.000 1.357 235 I CB -0.271 37.684 38.000 -0.075 0.000 1.051 235 I HN 0.099 nan 8.210 nan 0.000 0.409 236 Q N 1.230 121.048 119.800 0.028 0.000 2.135 236 Q HA -0.214 4.128 4.340 0.004 0.000 0.204 236 Q C 2.240 178.257 176.000 0.028 0.000 0.981 236 Q CA 2.366 58.192 55.803 0.039 0.000 0.856 236 Q CB -0.389 28.379 28.738 0.049 0.000 0.902 236 Q HN 0.589 nan 8.270 nan 0.000 0.425 237 S N -1.105 114.608 115.700 0.021 0.000 2.474 237 S HA -0.035 4.437 4.470 0.004 0.000 0.235 237 S C 1.167 175.776 174.600 0.015 0.000 0.997 237 S CA 0.560 58.771 58.200 0.018 0.000 0.949 237 S CB -0.027 63.181 63.200 0.014 0.000 0.766 237 S HN 0.188 nan 8.310 nan 0.000 0.517 238 K N 0.870 121.277 120.400 0.013 0.000 2.387 238 K HA 0.460 4.782 4.320 0.004 0.000 0.198 238 K C -0.177 176.434 176.600 0.018 0.000 1.022 238 K CA 0.024 56.318 56.287 0.011 0.000 1.128 238 K CB -0.009 32.493 32.500 0.003 0.000 0.853 238 K HN 0.449 nan 8.250 nan 0.000 0.523 239 L N 0.273 121.511 121.223 0.026 0.000 2.354 239 L HA 0.362 4.705 4.340 0.004 0.000 0.264 239 L C 0.854 177.746 176.870 0.038 0.000 1.008 239 L CA -0.729 54.132 54.840 0.034 0.000 0.819 239 L CB 1.764 43.849 42.059 0.044 0.000 1.339 239 L HN -0.188 nan 8.230 nan 0.000 0.420 240 N N 0.199 118.923 118.700 0.041 0.000 2.305 240 N HA -0.004 4.738 4.740 0.004 0.000 0.179 240 N C 0.412 175.956 175.510 0.056 0.000 1.019 240 N CA 0.476 53.552 53.050 0.043 0.000 0.869 240 N CB 0.455 38.965 38.487 0.040 0.000 1.000 240 N HN 0.300 nan 8.380 nan 0.000 0.431 241 V N 4.438 124.392 119.914 0.065 0.000 2.872 241 V HA 0.114 4.236 4.120 0.004 0.000 0.307 241 V C -2.099 174.053 176.094 0.097 0.000 1.072 241 V CA -1.323 61.029 62.300 0.087 0.000 1.148 241 V CB 0.916 32.793 31.823 0.090 0.000 0.954 241 V HN 0.121 nan 8.190 nan 0.000 0.490 242 P HA 0.188 nan 4.420 nan 0.000 0.279 242 P C -0.801 176.559 177.300 0.100 0.000 1.239 242 P CA -0.064 63.098 63.100 0.103 0.000 0.789 242 P CB 1.128 32.898 31.700 0.118 0.000 0.933 243 V N 3.623 123.570 119.914 0.055 0.000 2.465 243 V HA 0.212 4.334 4.120 0.004 0.000 0.279 243 V C 0.517 176.565 176.094 -0.075 0.000 1.045 243 V CA 0.054 62.377 62.300 0.039 0.000 0.938 243 V CB 0.821 32.692 31.823 0.079 0.000 0.986 243 V HN 0.568 nan 8.190 nan 0.000 0.467 244 Q N 5.975 125.659 119.800 -0.193 0.000 2.312 244 Q HA 0.841 5.183 4.340 0.004 0.000 0.263 244 Q C -0.755 175.028 176.000 -0.361 0.000 0.995 244 Q CA -0.499 55.034 55.803 -0.451 0.000 0.853 244 Q CB 1.752 29.825 28.738 -1.108 0.000 1.300 244 Q HN 0.835 nan 8.270 nan 0.000 0.448 245 M N 0.872 120.215 119.600 -0.430 0.000 3.084 245 M HA 0.833 5.315 4.480 0.004 0.000 0.273 245 M C -0.287 175.484 176.300 -0.882 0.000 1.242 245 M CA -0.079 54.897 55.300 -0.541 0.000 0.819 245 M CB 1.189 33.462 32.600 -0.544 0.000 1.625 245 M HN 0.770 nan 8.290 nan 0.000 0.493 246 G N 0.131 108.176 108.800 -1.259 0.000 2.421 246 G HA2 -0.204 3.758 3.960 0.004 0.000 0.188 246 G HA3 -0.204 3.758 3.960 0.004 0.000 0.188 246 G C 0.514 174.824 174.900 -0.984 0.000 1.001 246 G CA 0.489 44.363 45.100 -2.044 0.000 0.693 246 G HN 1.089 nan 8.290 nan 0.000 0.479 247 E N 0.493 120.317 120.200 -0.627 0.000 2.267 247 E HA -0.072 4.281 4.350 0.004 0.000 0.197 247 E C 1.351 177.795 176.600 -0.261 0.000 0.998 247 E CA 1.189 57.316 56.400 -0.455 0.000 0.830 247 E CB -0.192 28.959 29.700 -0.915 0.000 0.751 247 E HN 0.412 nan 8.360 nan 0.000 0.491 248 N N -0.109 118.398 118.700 -0.321 0.000 2.230 248 N HA 0.020 4.762 4.740 0.004 0.000 0.202 248 N C -0.777 174.735 175.510 0.004 0.000 1.119 248 N CA -0.029 52.941 53.050 -0.134 0.000 0.851 248 N CB 0.207 38.615 38.487 -0.131 0.000 0.990 248 N HN 0.192 nan 8.380 nan 0.000 0.497 249 W N 1.586 122.884 121.300 -0.003 0.000 2.368 249 W HA 0.220 4.883 4.660 0.005 0.000 0.316 249 W C 0.353 176.878 176.519 0.010 0.000 1.375 249 W CA -0.526 56.821 57.345 0.003 0.000 1.261 249 W CB -0.119 29.307 29.460 -0.056 0.000 1.298 249 W HN -0.100 nan 8.180 nan 0.000 0.539 250 L N 4.691 126.048 121.223 0.224 0.000 2.302 250 L HA 0.483 4.826 4.340 0.004 0.000 0.285 250 L C 0.934 177.844 176.870 0.065 0.000 1.090 250 L CA 0.156 55.059 54.840 0.105 0.000 0.866 250 L CB -0.293 41.796 42.059 0.051 0.000 1.244 250 L HN 0.639 nan 8.230 nan 0.000 0.435 251 G N 3.905 112.742 108.800 0.062 0.000 2.690 251 G HA2 -0.149 3.814 3.960 0.004 0.000 0.686 251 G HA3 -0.149 3.814 3.960 0.004 0.000 0.686 251 G C -2.394 172.516 174.900 0.016 0.000 1.277 251 G CA -0.750 44.365 45.100 0.026 0.000 0.799 251 G HN 0.393 nan 8.290 nan 0.000 0.613 252 P HA -0.039 nan 4.420 nan 0.000 0.223 252 P C 1.688 178.934 177.300 -0.090 0.000 1.151 252 P CA 1.671 64.728 63.100 -0.071 0.000 0.787 252 P CB 0.052 31.720 31.700 -0.055 0.000 0.788 253 E N 1.051 121.230 120.200 -0.034 0.000 2.204 253 E HA -0.201 4.151 4.350 0.004 0.000 0.195 253 E C 1.548 178.134 176.600 -0.023 0.000 0.990 253 E CA 1.184 57.589 56.400 0.009 0.000 0.821 253 E CB -0.776 28.950 29.700 0.043 0.000 0.750 253 E HN 0.353 nan 8.360 nan 0.000 0.477 254 E N 0.524 120.671 120.200 -0.088 0.000 2.076 254 E HA -0.054 4.298 4.350 0.004 0.000 0.190 254 E C 2.186 178.347 176.600 -0.732 0.000 0.979 254 E CA 0.830 57.141 56.400 -0.148 0.000 0.807 254 E CB -0.168 29.587 29.700 0.092 0.000 0.761 254 E HN 0.242 nan 8.360 nan 0.000 0.454 255 M N 0.474 119.455 119.600 -1.032 0.000 2.082 255 M HA -0.227 4.255 4.480 0.004 0.000 0.258 255 M C 2.088 177.776 176.300 -1.021 0.000 1.069 255 M CA 1.557 55.812 55.300 -1.742 0.000 1.102 255 M CB -0.164 31.766 32.600 -1.118 0.000 1.336 255 M HN 0.110 nan 8.290 nan 0.000 0.404 256 F N 1.147 120.707 119.950 -0.649 0.000 2.095 256 F HA -0.207 4.327 4.527 0.011 0.000 0.298 256 F C 2.008 177.553 175.800 -0.424 0.000 1.104 256 F CA 1.974 59.715 58.000 -0.431 0.000 1.232 256 F CB -0.429 38.451 39.000 -0.201 0.000 0.987 256 F HN 0.105 nan 8.300 nan 0.000 0.475 257 K N 0.076 120.250 120.400 -0.377 0.000 2.032 257 K HA -0.169 4.153 4.320 0.004 0.000 0.209 257 K C 2.318 178.599 176.600 -0.532 0.000 1.048 257 K CA 1.428 57.500 56.287 -0.358 0.000 0.927 257 K CB -0.647 31.840 32.500 -0.023 0.000 0.712 257 K HN 0.349 nan 8.250 nan 0.000 0.441 258 A N 1.422 123.673 122.820 -0.948 0.000 1.902 258 A HA -0.114 4.208 4.320 0.004 0.000 0.217 258 A C 2.125 179.324 177.584 -0.642 0.000 1.181 258 A CA 1.226 52.684 52.037 -0.965 0.000 0.623 258 A CB -0.603 17.758 19.000 -1.065 0.000 0.818 258 A HN 0.152 nan 8.150 nan 0.000 0.443 259 L N -0.587 120.134 121.223 -0.836 0.000 2.141 259 L HA -0.111 4.231 4.340 0.004 0.000 0.209 259 L C 2.704 179.028 176.870 -0.911 0.000 1.094 259 L CA 1.283 55.544 54.840 -0.965 0.000 0.763 259 L CB -0.539 40.611 42.059 -1.515 0.000 0.908 259 L HN 0.301 nan 8.230 nan 0.000 0.437 260 S N 0.681 115.904 115.700 -0.795 0.000 2.399 260 S HA -0.115 4.357 4.470 0.004 0.000 0.231 260 S C 1.717 176.186 174.600 -0.219 0.000 1.022 260 S CA 1.404 59.346 58.200 -0.430 0.000 0.983 260 S CB -0.205 62.662 63.200 -0.555 0.000 0.803 260 S HN 0.566 nan 8.310 nan 0.000 0.480 261 I N -2.188 118.250 120.570 -0.220 0.000 3.956 261 I HA 0.496 4.668 4.170 0.004 0.000 0.333 261 I C 1.002 177.073 176.117 -0.075 0.000 1.302 261 I CA 0.190 61.431 61.300 -0.098 0.000 1.122 261 I CB -0.234 37.745 38.000 -0.036 0.000 1.013 261 I HN 0.180 nan 8.210 nan 0.000 0.405 262 G N 1.613 110.340 108.800 -0.123 0.000 2.182 262 G HA2 -0.274 3.688 3.960 0.004 0.000 0.248 262 G HA3 -0.274 3.688 3.960 0.004 0.000 0.248 262 G C 0.951 175.830 174.900 -0.036 0.000 1.042 262 G CA 0.293 45.352 45.100 -0.068 0.000 0.775 262 G HN 0.752 nan 8.290 nan 0.000 0.501 263 A N -1.368 121.418 122.820 -0.057 0.000 2.019 263 A HA 0.360 4.683 4.320 0.004 0.000 0.219 263 A C 1.724 179.327 177.584 0.032 0.000 1.164 263 A CA 2.180 54.230 52.037 0.022 0.000 0.644 263 A CB -0.444 18.557 19.000 0.003 0.000 0.805 263 A HN 2.219 nan 8.150 nan 0.000 0.449 264 C N -5.130 114.159 119.300 -0.017 0.000 3.239 264 C HA 0.724 5.186 4.460 0.004 0.000 0.317 264 C C 0.770 175.747 174.990 -0.022 0.000 1.310 264 C CA -0.973 58.038 59.018 -0.011 0.000 1.371 264 C CB 1.349 29.066 27.740 -0.040 0.000 1.714 264 C HN 0.353 nan 8.230 nan 0.000 0.473 265 R N 0.016 120.507 120.500 -0.015 0.000 2.312 265 R HA 0.430 4.772 4.340 0.004 0.000 0.205 265 R C -0.381 175.903 176.300 -0.025 0.000 0.904 265 R CA 0.327 56.422 56.100 -0.009 0.000 1.052 265 R CB 0.179 30.488 30.300 0.014 0.000 1.014 265 R HN 0.662 nan 8.270 nan 0.000 0.503 266 L N -0.519 120.668 121.223 -0.061 0.000 2.393 266 L HA 0.660 5.002 4.340 0.004 0.000 0.260 266 L C -0.993 175.807 176.870 -0.117 0.000 1.002 266 L CA -1.099 53.687 54.840 -0.090 0.000 0.818 266 L CB 2.202 44.164 42.059 -0.162 0.000 1.369 266 L HN -0.145 nan 8.230 nan 0.000 0.412 267 A N 2.956 125.730 122.820 -0.077 0.000 2.435 267 A HA 0.909 5.231 4.320 0.004 0.000 0.304 267 A C -0.666 176.857 177.584 -0.102 0.000 1.064 267 A CA -0.538 51.468 52.037 -0.052 0.000 0.727 267 A CB 1.879 20.962 19.000 0.137 0.000 1.284 267 A HN 0.765 nan 8.150 nan 0.000 0.415 268 M N 0.929 120.413 119.600 -0.194 0.000 2.073 268 M HA 0.383 4.866 4.480 0.004 0.000 0.218 268 M C -3.057 173.207 176.300 -0.061 0.000 0.949 268 M CA -1.574 53.688 55.300 -0.064 0.000 0.722 268 M CB 0.984 33.552 32.600 -0.053 0.000 1.762 268 M HN 0.180 nan 8.290 nan 0.000 0.348 269 P HA 0.002 nan 4.420 nan 0.000 0.267 269 P C -0.835 176.646 177.300 0.302 0.000 1.200 269 P CA 0.342 63.481 63.100 0.065 0.000 0.772 269 P CB 0.589 32.226 31.700 -0.105 0.000 0.855 270 D N 1.856 122.451 120.400 0.325 0.000 2.249 270 D HA 0.190 4.832 4.640 0.004 0.000 0.246 270 D C 0.979 177.501 176.300 0.369 0.000 1.114 270 D CA -0.360 53.924 54.000 0.472 0.000 0.854 270 D CB 1.476 42.591 40.800 0.525 0.000 1.132 270 D HN 0.274 nan 8.370 nan 0.000 0.461 271 A N 4.781 127.782 122.820 0.301 0.000 1.940 271 A HA -0.218 4.104 4.320 0.004 0.000 0.219 271 A C 2.102 179.562 177.584 -0.206 0.000 1.176 271 A CA 1.466 53.537 52.037 0.058 0.000 0.631 271 A CB -0.447 18.429 19.000 -0.206 0.000 0.814 271 A HN 0.798 nan 8.150 nan 0.000 0.446 272 M N -0.716 118.573 119.600 -0.519 0.000 2.077 272 M HA -0.122 4.360 4.480 0.004 0.000 0.261 272 M C 1.936 178.209 176.300 -0.045 0.000 1.070 272 M CA 2.017 57.093 55.300 -0.373 0.000 1.125 272 M CB -0.208 32.142 32.600 -0.417 0.000 1.339 272 M HN 0.284 nan 8.290 nan 0.000 0.409 273 K N -0.010 120.447 120.400 0.094 0.000 2.148 273 K HA -0.105 4.217 4.320 0.004 0.000 0.204 273 K C 1.706 178.363 176.600 0.096 0.000 1.050 273 K CA 0.996 57.354 56.287 0.118 0.000 0.942 273 K CB -0.219 32.392 32.500 0.185 0.000 0.724 273 K HN 0.321 nan 8.250 nan 0.000 0.446 274 I N 0.160 120.806 120.570 0.127 0.000 3.291 274 I HA -0.045 4.128 4.170 0.004 0.000 0.279 274 I C 0.830 176.996 176.117 0.081 0.000 1.294 274 I CA 0.860 62.235 61.300 0.124 0.000 1.428 274 I CB 0.103 38.201 38.000 0.164 0.000 1.070 274 I HN 0.386 nan 8.210 nan 0.000 0.478 275 G N -0.623 108.206 108.800 0.049 0.000 2.141 275 G HA2 0.095 4.057 3.960 0.004 0.000 0.164 275 G HA3 0.095 4.057 3.960 0.004 0.000 0.164 275 G C 0.863 175.806 174.900 0.072 0.000 1.009 275 G CA -0.146 44.981 45.100 0.044 0.000 0.677 275 G HN 1.121 nan 8.290 nan 0.000 0.508 276 G N -1.579 107.244 108.800 0.038 0.000 2.553 276 G HA2 -0.053 3.909 3.960 0.004 0.000 0.242 276 G HA3 -0.053 3.909 3.960 0.004 0.000 0.242 276 G C 1.097 176.017 174.900 0.034 0.000 1.277 276 G CA 0.851 45.955 45.100 0.008 0.000 0.910 276 G HN 1.281 nan 8.290 nan 0.000 0.576 277 V N 0.599 120.476 119.914 -0.062 0.000 2.295 277 V HA -0.154 3.969 4.120 0.004 0.000 0.246 277 V C 3.181 179.197 176.094 -0.131 0.000 1.049 277 V CA 3.289 65.425 62.300 -0.273 0.000 1.024 277 V CB -1.243 30.038 31.823 -0.902 0.000 0.648 277 V HN 0.934 nan 8.190 nan 0.000 0.447 278 T N 0.529 115.128 114.554 0.075 0.000 2.720 278 T HA -0.135 4.217 4.350 0.004 0.000 0.268 278 T C 1.905 176.687 174.700 0.137 0.000 1.037 278 T CA 1.661 63.878 62.100 0.195 0.000 1.144 278 T CB -0.663 68.402 68.868 0.328 0.000 0.864 278 T HN 0.625 nan 8.240 nan 0.000 0.444 279 G N 0.032 108.913 108.800 0.136 0.000 2.408 279 G HA2 -0.180 3.782 3.960 0.004 0.000 0.217 279 G HA3 -0.180 3.782 3.960 0.004 0.000 0.217 279 G C 1.422 176.398 174.900 0.126 0.000 1.150 279 G CA 0.267 45.435 45.100 0.114 0.000 0.776 279 G HN 0.500 nan 8.290 nan 0.000 0.542 280 W N 1.233 122.516 121.300 -0.028 0.000 2.358 280 W HA -0.040 4.625 4.660 0.007 0.000 0.303 280 W C 2.224 178.722 176.519 -0.035 0.000 1.208 280 W CA 0.928 58.256 57.345 -0.028 0.000 1.274 280 W CB -0.255 29.169 29.460 -0.060 0.000 1.138 280 W HN 0.214 nan 8.180 nan 0.000 0.515 281 I N 0.530 121.219 120.570 0.197 0.000 2.208 281 I HA -0.357 3.815 4.170 0.004 0.000 0.245 281 I C 2.643 178.781 176.117 0.035 0.000 1.097 281 I CA 1.519 62.882 61.300 0.105 0.000 1.363 281 I CB -0.487 37.536 38.000 0.040 0.000 1.051 281 I HN -0.109 nan 8.210 nan 0.000 0.413 282 R N 0.543 121.057 120.500 0.023 0.000 2.066 282 R HA -0.094 4.248 4.340 0.004 0.000 0.232 282 R C 2.491 178.759 176.300 -0.053 0.000 1.131 282 R CA 1.448 57.543 56.100 -0.009 0.000 0.955 282 R CB -0.556 29.744 30.300 0.000 0.000 0.851 282 R HN 0.342 nan 8.270 nan 0.000 0.432 283 A N 1.112 123.872 122.820 -0.099 0.000 1.948 283 A HA -0.230 4.092 4.320 0.004 0.000 0.220 283 A C 2.198 179.662 177.584 -0.199 0.000 1.177 283 A CA 2.151 54.081 52.037 -0.177 0.000 0.636 283 A CB -0.682 18.149 19.000 -0.281 0.000 0.815 283 A HN 0.484 nan 8.150 nan 0.000 0.449 284 S N -0.105 115.466 115.700 -0.216 0.000 2.402 284 S HA 0.118 4.590 4.470 0.004 0.000 0.229 284 S C 2.049 176.625 174.600 -0.040 0.000 1.021 284 S CA 1.171 59.289 58.200 -0.137 0.000 0.974 284 S CB -0.583 62.594 63.200 -0.038 0.000 0.800 284 S HN 0.879 nan 8.310 nan 0.000 0.484 285 A N 2.255 125.061 122.820 -0.023 0.000 1.898 285 A HA 0.181 4.503 4.320 0.004 0.000 0.216 285 A C 2.305 179.902 177.584 0.023 0.000 1.181 285 A CA 1.254 53.290 52.037 -0.001 0.000 0.620 285 A CB -0.807 18.190 19.000 -0.005 0.000 0.819 285 A HN 0.532 nan 8.150 nan 0.000 0.442 286 L N -0.724 120.521 121.223 0.036 0.000 1.994 286 L HA -0.210 4.132 4.340 0.004 0.000 0.208 286 L C 3.127 180.118 176.870 0.203 0.000 1.071 286 L CA 1.271 56.204 54.840 0.155 0.000 0.745 286 L CB -0.796 41.330 42.059 0.111 0.000 0.892 286 L HN 0.427 nan 8.230 nan 0.000 0.431 287 A N -0.425 122.434 122.820 0.065 0.000 1.940 287 A HA -0.300 4.023 4.320 0.004 0.000 0.219 287 A C 2.289 179.921 177.584 0.080 0.000 1.176 287 A CA 2.038 54.109 52.037 0.056 0.000 0.631 287 A CB -0.639 18.349 19.000 -0.019 0.000 0.814 287 A HN 0.537 nan 8.150 nan 0.000 0.446 288 Q N -1.246 118.584 119.800 0.050 0.000 2.050 288 Q HA -0.233 4.110 4.340 0.004 0.000 0.202 288 Q C 2.133 178.150 176.000 0.030 0.000 0.980 288 Q CA 1.678 57.501 55.803 0.033 0.000 0.840 288 Q CB -0.144 28.605 28.738 0.018 0.000 0.898 288 Q HN 0.611 nan 8.270 nan 0.000 0.424 289 Q N -0.576 119.238 119.800 0.023 0.000 2.172 289 Q HA -0.075 4.267 4.340 0.004 0.000 0.200 289 Q C 1.625 177.557 176.000 -0.113 0.000 0.964 289 Q CA 0.995 56.757 55.803 -0.068 0.000 0.855 289 Q CB -0.043 28.617 28.738 -0.130 0.000 0.918 289 Q HN 0.403 nan 8.270 nan 0.000 0.444 290 F N 0.121 120.058 119.950 -0.022 0.000 2.811 290 F HA 0.166 4.690 4.527 -0.004 0.000 0.301 290 F C 1.310 177.090 175.800 -0.033 0.000 1.151 290 F CA 0.674 58.654 58.000 -0.034 0.000 1.412 290 F CB 0.068 39.036 39.000 -0.054 0.000 1.113 290 F HN 0.173 nan 8.300 nan 0.000 0.579 291 G N 1.464 110.337 108.800 0.121 0.000 2.272 291 G HA2 -0.250 3.712 3.960 0.004 0.000 0.280 291 G HA3 -0.250 3.712 3.960 0.004 0.000 0.280 291 G C -0.209 174.723 174.900 0.052 0.000 1.067 291 G CA -0.296 44.842 45.100 0.062 0.000 0.902 291 G HN 0.130 nan 8.290 nan 0.000 0.500 292 I N 0.606 121.209 120.570 0.054 0.000 2.354 292 I HA 0.293 4.465 4.170 0.004 0.000 0.286 292 I C -2.064 174.053 176.117 0.000 0.000 1.007 292 I CA -3.217 58.095 61.300 0.019 0.000 1.167 292 I CB 1.308 39.316 38.000 0.014 0.000 1.320 292 I HN -0.134 nan 8.210 nan 0.000 0.458 293 P HA 0.106 nan 4.420 nan 0.000 0.261 293 P C -0.369 176.965 177.300 0.058 0.000 1.183 293 P CA 0.238 63.304 63.100 -0.056 0.000 0.761 293 P CB 0.475 31.979 31.700 -0.326 0.000 0.785 294 M N 3.241 122.916 119.600 0.125 0.000 2.125 294 M HA 0.329 4.812 4.480 0.004 0.000 0.321 294 M C -0.586 175.872 176.300 0.264 0.000 0.983 294 M CA -0.007 55.370 55.300 0.128 0.000 0.934 294 M CB 0.940 33.552 32.600 0.020 0.000 1.542 294 M HN 0.231 nan 8.290 nan 0.000 0.424 295 S N 1.324 117.194 115.700 0.284 0.000 2.758 295 S HA 0.738 5.211 4.470 0.004 0.000 0.292 295 S C -0.535 174.316 174.600 0.419 0.000 1.131 295 S CA -0.860 57.579 58.200 0.399 0.000 0.997 295 S CB 1.750 65.219 63.200 0.447 0.000 1.111 295 S HN 0.790 nan 8.310 nan 0.000 0.552 296 S N 0.117 116.103 115.700 0.477 0.000 2.689 296 S HA 0.541 5.014 4.470 0.004 0.000 0.306 296 S C -1.088 173.764 174.600 0.419 0.000 1.104 296 S CA -0.753 57.761 58.200 0.523 0.000 0.973 296 S CB 1.215 64.675 63.200 0.434 0.000 1.121 296 S HN 0.815 nan 8.310 nan 0.000 0.523 297 H N 1.616 120.868 119.070 0.303 0.000 2.727 297 H HA 0.511 5.070 4.556 0.005 0.000 0.330 297 H C -0.096 175.363 175.328 0.217 0.000 0.986 297 H CA -0.427 55.754 56.048 0.222 0.000 1.251 297 H CB 0.309 30.190 29.762 0.199 0.000 1.493 297 H HN 0.848 nan 8.280 nan 0.000 0.515 298 L N 2.618 123.650 121.223 -0.319 0.000 5.766 298 L HA -0.376 3.967 4.340 0.004 0.000 0.272 298 L C 0.041 176.850 176.870 -0.103 0.000 1.146 298 L CA 1.042 55.637 54.840 -0.408 0.000 1.320 298 L CB -0.911 40.693 42.059 -0.759 0.000 2.115 298 L HN 0.872 nan 8.230 nan 0.000 0.874 299 F N -0.426 119.472 119.950 -0.088 0.000 3.004 299 F HA -0.250 4.279 4.527 0.004 0.000 0.264 299 F C 1.847 177.632 175.800 -0.025 0.000 0.979 299 F CA 1.374 59.337 58.000 -0.061 0.000 0.896 299 F CB -1.573 37.332 39.000 -0.159 0.000 0.813 299 F HN 0.584 nan 8.300 nan 0.000 0.804 300 Q N -0.542 119.305 119.800 0.078 0.000 2.234 300 Q HA -0.229 4.114 4.340 0.004 0.000 0.206 300 Q C 1.436 177.499 176.000 0.105 0.000 0.980 300 Q CA 2.039 57.900 55.803 0.098 0.000 0.869 300 Q CB -0.180 28.642 28.738 0.140 0.000 0.912 300 Q HN 0.619 nan 8.270 nan 0.000 0.436 301 E N 1.446 121.729 120.200 0.139 0.000 2.028 301 E HA -0.057 4.295 4.350 0.004 0.000 0.191 301 E C 1.857 178.537 176.600 0.133 0.000 0.988 301 E CA 1.230 57.709 56.400 0.130 0.000 0.799 301 E CB -0.162 29.640 29.700 0.171 0.000 0.755 301 E HN 0.397 nan 8.360 nan 0.000 0.447 302 I N 0.127 120.747 120.570 0.082 0.000 2.617 302 I HA -0.167 4.005 4.170 0.004 0.000 0.256 302 I C 1.422 177.474 176.117 -0.108 0.000 1.167 302 I CA 0.615 61.909 61.300 -0.010 0.000 1.469 302 I CB 0.167 38.099 38.000 -0.113 0.000 1.098 302 I HN 0.006 nan 8.210 nan 0.000 0.436 303 S N 0.969 116.594 115.700 -0.124 0.000 2.423 303 S HA -0.093 4.379 4.470 0.004 0.000 0.231 303 S C 2.143 176.649 174.600 -0.157 0.000 1.014 303 S CA 1.067 59.111 58.200 -0.260 0.000 0.965 303 S CB -0.252 62.885 63.200 -0.105 0.000 0.785 303 S HN 0.627 nan 8.310 nan 0.000 0.495 304 A N 1.649 124.425 122.820 -0.073 0.000 1.933 304 A HA -0.173 4.149 4.320 0.004 0.000 0.218 304 A C 1.859 179.352 177.584 -0.152 0.000 1.175 304 A CA 1.328 53.299 52.037 -0.112 0.000 0.628 304 A CB -0.778 18.118 19.000 -0.173 0.000 0.814 304 A HN 0.571 nan 8.150 nan 0.000 0.444 305 H N -0.448 118.529 119.070 -0.156 0.000 2.326 305 H HA 0.000 4.558 4.556 0.004 0.000 0.301 305 H C 2.096 177.298 175.328 -0.211 0.000 1.081 305 H CA 1.665 57.616 56.048 -0.162 0.000 1.334 305 H CB -0.205 29.457 29.762 -0.166 0.000 1.385 305 H HN 0.412 nan 8.280 nan 0.000 0.504 306 L N 0.481 121.560 121.223 -0.240 0.000 2.093 306 L HA -0.149 4.194 4.340 0.004 0.000 0.208 306 L C 2.609 179.397 176.870 -0.137 0.000 1.085 306 L CA 0.616 55.188 54.840 -0.446 0.000 0.755 306 L CB -0.346 40.937 42.059 -1.294 0.000 0.904 306 L HN 0.142 nan 8.230 nan 0.000 0.435 307 L N -0.330 120.858 121.223 -0.059 0.000 2.093 307 L HA -0.137 4.205 4.340 0.004 0.000 0.208 307 L C 2.812 179.741 176.870 0.098 0.000 1.085 307 L CA 0.932 55.868 54.840 0.160 0.000 0.755 307 L CB -0.645 41.509 42.059 0.159 0.000 0.904 307 L HN 0.225 nan 8.230 nan 0.000 0.435 308 A N -0.044 122.788 122.820 0.019 0.000 2.070 308 A HA -0.056 4.266 4.320 0.004 0.000 0.220 308 A C 2.164 179.765 177.584 0.027 0.000 1.159 308 A CA 1.512 53.553 52.037 0.006 0.000 0.656 308 A CB -0.461 18.517 19.000 -0.036 0.000 0.800 308 A HN 0.380 nan 8.150 nan 0.000 0.453 309 A N -1.029 121.817 122.820 0.043 0.000 2.379 309 A HA 0.397 4.719 4.320 0.004 0.000 0.236 309 A C 0.616 178.266 177.584 0.110 0.000 1.272 309 A CA 0.302 52.373 52.037 0.055 0.000 0.886 309 A CB -0.242 18.773 19.000 0.025 0.000 0.962 309 A HN 0.196 nan 8.150 nan 0.000 0.504 310 T N 1.489 116.135 114.554 0.152 0.000 2.772 310 T HA 0.371 4.724 4.350 0.004 0.000 0.288 310 T C -1.949 172.817 174.700 0.111 0.000 0.994 310 T CA -0.988 61.222 62.100 0.183 0.000 0.951 310 T CB 1.678 70.738 68.868 0.319 0.000 0.933 310 T HN 0.028 nan 8.240 nan 0.000 0.447 311 P HA -0.091 nan 4.420 nan 0.000 0.216 311 P C 1.310 178.639 177.300 0.048 0.000 1.153 311 P CA 1.089 64.218 63.100 0.049 0.000 0.858 311 P CB 0.020 31.741 31.700 0.034 0.000 0.789 312 T N -3.926 110.661 114.554 0.054 0.000 3.251 312 T HA 0.571 4.923 4.350 0.004 0.000 0.259 312 T C 0.591 175.344 174.700 0.088 0.000 0.998 312 T CA -0.588 61.540 62.100 0.048 0.000 0.905 312 T CB -0.884 68.002 68.868 0.029 0.000 1.067 312 T HN 0.076 nan 8.240 nan 0.000 0.569 313 A N 1.081 123.971 122.820 0.116 0.000 2.584 313 A HA 0.183 4.505 4.320 0.004 0.000 0.239 313 A C 0.816 178.514 177.584 0.191 0.000 1.043 313 A CA 0.301 52.440 52.037 0.171 0.000 0.756 313 A CB -0.179 18.907 19.000 0.144 0.000 0.963 313 A HN 0.816 nan 8.150 nan 0.000 0.511 314 H N 1.025 120.168 119.070 0.122 0.000 2.772 314 H HA 0.304 4.863 4.556 0.005 0.000 0.222 314 H C -0.627 174.712 175.328 0.020 0.000 1.135 314 H CA -0.318 55.781 56.048 0.085 0.000 1.513 314 H CB 0.542 30.448 29.762 0.240 0.000 1.377 314 H HN 0.690 nan 8.280 nan 0.000 0.524 315 W N 1.395 122.813 121.300 0.197 0.000 2.844 315 W HA 0.434 5.096 4.660 0.003 0.000 0.340 315 W C -1.203 175.469 176.519 0.255 0.000 1.093 315 W CA -0.715 56.751 57.345 0.202 0.000 1.212 315 W CB 1.666 31.312 29.460 0.310 0.000 1.422 315 W HN 0.128 nan 8.180 nan 0.000 0.515 316 L N 2.417 123.897 121.223 0.429 0.000 2.289 316 L HA 0.410 4.753 4.340 0.004 0.000 0.285 316 L C 0.174 177.057 176.870 0.020 0.000 1.049 316 L CA -0.402 54.590 54.840 0.253 0.000 0.804 316 L CB 0.995 43.174 42.059 0.201 0.000 1.195 316 L HN 0.461 nan 8.230 nan 0.000 0.428 317 E N 5.720 125.843 120.200 -0.128 0.000 2.194 317 E HA 0.143 4.495 4.350 0.004 0.000 0.284 317 E C -0.707 175.663 176.600 -0.382 0.000 1.035 317 E CA -0.627 55.400 56.400 -0.622 0.000 0.836 317 E CB 0.733 30.266 29.700 -0.280 0.000 1.070 317 E HN 0.504 nan 8.360 nan 0.000 0.401 318 R N 5.789 125.975 120.500 -0.524 0.000 2.207 318 R HA 0.351 4.694 4.340 0.004 0.000 0.334 318 R C -1.228 174.831 176.300 -0.401 0.000 1.013 318 R CA -0.361 55.504 56.100 -0.392 0.000 0.858 318 R CB 0.300 30.227 30.300 -0.622 0.000 1.094 318 R HN 0.619 nan 8.270 nan 0.000 0.457 319 L N 4.679 125.727 121.223 -0.290 0.000 2.666 319 L HA 0.158 4.500 4.340 0.004 0.000 0.258 319 L C -1.324 175.398 176.870 -0.246 0.000 0.991 319 L CA -0.525 54.154 54.840 -0.269 0.000 0.916 319 L CB 1.688 43.579 42.059 -0.281 0.000 1.199 319 L HN 0.595 nan 8.230 nan 0.000 0.439 320 D N 4.209 124.489 120.400 -0.200 0.000 2.508 320 D HA 0.164 4.806 4.640 0.004 0.000 0.224 320 D C 1.080 177.260 176.300 -0.201 0.000 1.171 320 D CA 0.065 53.971 54.000 -0.157 0.000 1.006 320 D CB 0.666 41.406 40.800 -0.099 0.000 1.073 320 D HN 0.507 nan 8.370 nan 0.000 0.513 321 L N 1.593 122.643 121.223 -0.288 0.000 2.156 321 L HA 0.000 4.342 4.340 0.004 0.000 0.208 321 L C 1.928 178.611 176.870 -0.311 0.000 1.095 321 L CA 0.818 55.456 54.840 -0.337 0.000 0.770 321 L CB -0.070 41.672 42.059 -0.528 0.000 0.914 321 L HN 0.330 nan 8.230 nan 0.000 0.439 322 A N -0.347 122.261 122.820 -0.354 0.000 2.460 322 A HA 0.307 4.629 4.320 0.004 0.000 0.258 322 A C 1.976 179.441 177.584 -0.199 0.000 1.300 322 A CA 0.454 52.258 52.037 -0.389 0.000 0.913 322 A CB -0.481 18.037 19.000 -0.803 0.000 1.031 322 A HN 0.348 nan 8.150 nan 0.000 0.512 323 G N 0.011 108.731 108.800 -0.132 0.000 2.432 323 G HA2 -0.171 3.792 3.960 0.004 0.000 0.219 323 G HA3 -0.171 3.792 3.960 0.004 0.000 0.219 323 G C 1.576 176.458 174.900 -0.030 0.000 1.135 323 G CA 1.366 46.434 45.100 -0.054 0.000 0.767 323 G HN 0.492 nan 8.290 nan 0.000 0.550 324 S N -0.195 115.469 115.700 -0.059 0.000 2.423 324 S HA -0.068 4.405 4.470 0.004 0.000 0.231 324 S C 2.233 176.861 174.600 0.047 0.000 1.014 324 S CA 1.289 59.484 58.200 -0.008 0.000 0.965 324 S CB 0.048 63.207 63.200 -0.069 0.000 0.785 324 S HN 0.540 nan 8.310 nan 0.000 0.495 325 V N -0.425 119.501 119.914 0.021 0.000 3.578 325 V HA 0.504 4.626 4.120 0.004 0.000 0.290 325 V C 0.221 176.422 176.094 0.178 0.000 1.376 325 V CA -0.549 61.800 62.300 0.082 0.000 1.083 325 V CB -0.879 30.952 31.823 0.013 0.000 0.911 325 V HN 0.482 nan 8.190 nan 0.000 0.433 326 I N -3.128 117.522 120.570 0.134 0.000 2.785 326 I HA 0.687 4.860 4.170 0.004 0.000 0.302 326 I C -0.341 175.830 176.117 0.090 0.000 1.069 326 I CA -0.913 60.482 61.300 0.157 0.000 1.045 326 I CB 1.957 40.026 38.000 0.114 0.000 1.236 326 I HN -0.189 nan 8.210 nan 0.000 0.429 327 E N 4.462 124.706 120.200 0.074 0.000 2.392 327 E HA 0.150 4.502 4.350 0.004 0.000 0.264 327 E C -2.100 174.529 176.600 0.048 0.000 1.024 327 E CA -1.435 54.998 56.400 0.055 0.000 0.903 327 E CB 0.381 30.107 29.700 0.043 0.000 0.963 327 E HN 0.459 nan 8.360 nan 0.000 0.432 328 P HA -0.009 nan 4.420 nan 0.000 0.231 328 P C 0.633 177.955 177.300 0.038 0.000 1.756 328 P CA 0.227 63.361 63.100 0.056 0.000 0.990 328 P CB -0.612 31.126 31.700 0.063 0.000 1.973 329 T N -1.989 112.581 114.554 0.026 0.000 3.043 329 T HA 0.014 4.367 4.350 0.004 0.000 0.263 329 T C 0.767 175.451 174.700 -0.026 0.000 1.094 329 T CA -0.036 62.066 62.100 0.004 0.000 1.127 329 T CB -0.281 68.591 68.868 0.007 0.000 0.905 329 T HN 0.096 nan 8.240 nan 0.000 0.490 330 L N 3.852 125.059 121.223 -0.027 0.000 2.319 330 L HA 0.500 4.843 4.340 0.004 0.000 0.280 330 L C 0.116 176.890 176.870 -0.159 0.000 1.099 330 L CA 0.055 54.823 54.840 -0.119 0.000 0.828 330 L CB 0.870 42.876 42.059 -0.090 0.000 1.150 330 L HN 0.400 nan 8.230 nan 0.000 0.442 331 T N 1.228 115.620 114.554 -0.270 0.000 2.942 331 T HA 0.651 5.003 4.350 0.004 0.000 0.289 331 T C -0.508 173.887 174.700 -0.508 0.000 1.044 331 T CA -0.542 61.433 62.100 -0.208 0.000 1.023 331 T CB 1.078 69.890 68.868 -0.094 0.000 1.123 331 T HN 0.255 nan 8.240 nan 0.000 0.512 332 F N 0.659 120.596 119.950 -0.021 0.000 2.460 332 F HA 0.629 5.158 4.527 0.004 0.000 0.341 332 F C 0.156 175.879 175.800 -0.128 0.000 1.130 332 F CA -0.725 57.235 58.000 -0.067 0.000 0.962 332 F CB 2.046 41.022 39.000 -0.040 0.000 1.171 332 F HN 0.581 nan 8.300 nan 0.000 0.436 333 E N 1.406 121.585 120.200 -0.036 0.000 2.244 333 E HA 0.530 4.883 4.350 0.004 0.000 0.260 333 E C 0.372 176.925 176.600 -0.079 0.000 0.884 333 E CA -0.258 56.107 56.400 -0.058 0.000 0.777 333 E CB 1.556 31.219 29.700 -0.062 0.000 1.197 333 E HN 0.748 nan 8.360 nan 0.000 0.416 334 G N 3.133 111.873 108.800 -0.099 0.000 2.283 334 G HA2 -0.161 3.802 3.960 0.004 0.000 0.280 334 G HA3 -0.161 3.802 3.960 0.004 0.000 0.280 334 G C 0.960 175.795 174.900 -0.108 0.000 1.029 334 G CA 0.818 45.864 45.100 -0.089 0.000 0.840 334 G HN 1.611 nan 8.290 nan 0.000 0.505 335 G N -1.904 106.761 108.800 -0.226 0.000 2.159 335 G HA2 -0.275 3.687 3.960 0.004 0.000 0.256 335 G HA3 -0.275 3.687 3.960 0.004 0.000 0.256 335 G C 0.031 174.960 174.900 0.048 0.000 0.977 335 G CA 0.609 45.588 45.100 -0.202 0.000 0.652 335 G HN 1.225 nan 8.290 nan 0.000 0.531 336 N N 0.335 119.048 118.700 0.021 0.000 2.361 336 N HA 0.668 5.410 4.740 0.004 0.000 0.302 336 N C 0.124 175.612 175.510 -0.038 0.000 1.074 336 N CA -0.109 52.961 53.050 0.032 0.000 0.850 336 N CB 1.626 40.090 38.487 -0.038 0.000 1.228 336 N HN 0.518 nan 8.380 nan 0.000 0.491 337 A N 1.474 124.233 122.820 -0.101 0.000 2.401 337 A HA 0.405 4.727 4.320 0.004 0.000 0.259 337 A C -0.307 177.081 177.584 -0.326 0.000 1.103 337 A CA -0.324 51.432 52.037 -0.467 0.000 0.789 337 A CB 0.270 19.054 19.000 -0.361 0.000 1.035 337 A HN 0.461 nan 8.150 nan 0.000 0.491 338 V N 4.866 124.555 119.914 -0.375 0.000 2.357 338 V HA 0.227 4.350 4.120 0.004 0.000 0.284 338 V C 0.151 176.090 176.094 -0.259 0.000 1.018 338 V CA -0.270 61.882 62.300 -0.247 0.000 0.841 338 V CB 1.103 32.811 31.823 -0.191 0.000 0.991 338 V HN 0.773 nan 8.190 nan 0.000 0.437 339 I N 8.315 128.732 120.570 -0.254 0.000 2.618 339 I HA 0.153 4.325 4.170 0.004 0.000 0.284 339 I C -1.511 174.484 176.117 -0.203 0.000 1.146 339 I CA -1.083 60.028 61.300 -0.315 0.000 1.425 339 I CB 0.900 38.649 38.000 -0.420 0.000 1.383 339 I HN 0.463 nan 8.210 nan 0.000 0.562 340 P HA 0.013 nan 4.420 nan 0.000 0.271 340 P C -0.863 176.417 177.300 -0.034 0.000 1.216 340 P CA -0.222 62.839 63.100 -0.065 0.000 0.776 340 P CB 0.674 32.359 31.700 -0.025 0.000 0.881 341 D N 2.557 122.942 120.400 -0.024 0.000 2.619 341 D HA 0.304 4.946 4.640 0.004 0.000 0.224 341 D C -0.632 175.674 176.300 0.009 0.000 1.133 341 D CA 0.045 54.041 54.000 -0.007 0.000 1.017 341 D CB -0.823 39.967 40.800 -0.015 0.000 1.077 341 D HN 0.217 nan 8.370 nan 0.000 0.503 342 L N 2.373 123.613 121.223 0.028 0.000 2.388 342 L HA 0.538 4.880 4.340 0.004 0.000 0.264 342 L C -2.184 174.705 176.870 0.031 0.000 0.998 342 L CA -2.480 52.374 54.840 0.023 0.000 0.817 342 L CB 2.328 44.399 42.059 0.019 0.000 1.338 342 L HN 0.074 nan 8.230 nan 0.000 0.414 343 P HA 0.138 nan 4.420 nan 0.000 0.267 343 P C 0.442 177.729 177.300 -0.022 0.000 1.200 343 P CA 0.703 63.805 63.100 0.003 0.000 0.772 343 P CB 0.633 32.326 31.700 -0.012 0.000 0.855 344 G N 1.066 109.848 108.800 -0.031 0.000 2.550 344 G HA2 -0.288 3.674 3.960 0.004 0.000 0.277 344 G HA3 -0.288 3.674 3.960 0.004 0.000 0.277 344 G C 0.833 175.620 174.900 -0.189 0.000 1.190 344 G CA 0.091 45.140 45.100 -0.086 0.000 0.971 344 G HN 0.363 nan 8.290 nan 0.000 0.559 345 V N 1.326 121.116 119.914 -0.207 0.000 3.174 345 V HA 0.447 4.570 4.120 0.004 0.000 0.254 345 V C 2.316 178.418 176.094 0.014 0.000 1.120 345 V CA 2.008 64.142 62.300 -0.275 0.000 1.114 345 V CB -0.084 31.629 31.823 -0.182 0.000 0.756 345 V HN 2.763 nan 8.190 nan 0.000 0.467 346 G N 0.817 109.615 108.800 -0.004 0.000 2.130 346 G HA2 -0.207 3.755 3.960 0.004 0.000 0.216 346 G HA3 -0.207 3.755 3.960 0.004 0.000 0.216 346 G C -0.052 174.846 174.900 -0.004 0.000 0.999 346 G CA -0.106 45.008 45.100 0.023 0.000 0.686 346 G HN 0.441 nan 8.290 nan 0.000 0.515 347 I N 0.832 121.374 120.570 -0.046 0.000 2.325 347 I HA 0.517 4.690 4.170 0.004 0.000 0.291 347 I C 0.348 176.351 176.117 -0.190 0.000 1.019 347 I CA -0.481 60.749 61.300 -0.117 0.000 1.302 347 I CB 1.031 38.932 38.000 -0.166 0.000 1.401 347 I HN 0.026 nan 8.210 nan 0.000 0.485 348 I N 5.835 126.298 120.570 -0.178 0.000 2.468 348 I HA 0.224 4.396 4.170 0.004 0.000 0.284 348 I C -0.687 175.401 176.117 -0.048 0.000 1.038 348 I CA -0.407 60.817 61.300 -0.126 0.000 1.083 348 I CB 1.133 39.127 38.000 -0.010 0.000 1.223 348 I HN 0.501 nan 8.210 nan 0.000 0.443 349 W N 5.436 126.720 121.300 -0.026 0.000 2.231 349 W HA 0.189 4.851 4.660 0.004 0.000 0.341 349 W C 0.574 177.083 176.519 -0.017 0.000 1.298 349 W CA -0.706 56.607 57.345 -0.053 0.000 1.266 349 W CB 0.329 29.718 29.460 -0.118 0.000 1.172 349 W HN 0.260 nan 8.180 nan 0.000 0.568 350 R N 2.913 123.567 120.500 0.257 0.000 2.825 350 R HA 0.023 4.366 4.340 0.004 0.000 0.261 350 R C 1.115 177.474 176.300 0.098 0.000 1.341 350 R CA -0.411 55.773 56.100 0.139 0.000 1.353 350 R CB 0.458 30.822 30.300 0.107 0.000 1.191 350 R HN 0.490 nan 8.270 nan 0.000 0.590 351 E N 2.435 122.690 120.200 0.092 0.000 2.086 351 E HA -0.286 4.066 4.350 0.004 0.000 0.200 351 E C 1.459 178.056 176.600 -0.006 0.000 1.012 351 E CA 1.800 58.218 56.400 0.030 0.000 0.812 351 E CB 0.136 29.862 29.700 0.043 0.000 0.743 351 E HN 0.540 nan 8.360 nan 0.000 0.453 352 K N 0.662 121.062 120.400 0.001 0.000 2.209 352 K HA -0.112 4.210 4.320 0.004 0.000 0.204 352 K C 1.729 178.298 176.600 -0.051 0.000 1.048 352 K CA 1.186 57.458 56.287 -0.025 0.000 0.940 352 K CB -0.006 32.484 32.500 -0.016 0.000 0.729 352 K HN -0.072 nan 8.250 nan 0.000 0.451 353 E N 1.308 121.495 120.200 -0.022 0.000 2.112 353 E HA -0.030 4.323 4.350 0.004 0.000 0.190 353 E C 2.125 178.700 176.600 -0.042 0.000 0.979 353 E CA 0.770 57.157 56.400 -0.022 0.000 0.814 353 E CB -0.198 29.549 29.700 0.079 0.000 0.762 353 E HN 0.425 nan 8.360 nan 0.000 0.460 354 I N 0.992 121.552 120.570 -0.017 0.000 2.208 354 I HA -0.196 3.977 4.170 0.004 0.000 0.245 354 I C 2.413 178.481 176.117 -0.082 0.000 1.097 354 I CA 1.375 62.657 61.300 -0.030 0.000 1.363 354 I CB -0.531 37.393 38.000 -0.127 0.000 1.051 354 I HN 0.119 nan 8.210 nan 0.000 0.413 355 G N 0.821 109.551 108.800 -0.116 0.000 2.432 355 G HA2 -0.228 3.734 3.960 0.004 0.000 0.219 355 G HA3 -0.228 3.734 3.960 0.004 0.000 0.219 355 G C 1.683 176.466 174.900 -0.195 0.000 1.135 355 G CA 0.470 45.495 45.100 -0.125 0.000 0.767 355 G HN 0.356 nan 8.290 nan 0.000 0.550 356 K N -0.805 119.389 120.400 -0.343 0.000 2.280 356 K HA -0.044 4.279 4.320 0.004 0.000 0.202 356 K C 1.172 177.361 176.600 -0.685 0.000 1.047 356 K CA 0.858 56.793 56.287 -0.586 0.000 0.942 356 K CB -0.073 31.865 32.500 -0.936 0.000 0.739 356 K HN 0.495 nan 8.250 nan 0.000 0.457 357 Y N -0.192 120.076 120.300 -0.053 0.000 2.481 357 Y HA 0.190 4.743 4.550 0.004 0.000 0.247 357 Y C 0.098 175.966 175.900 -0.054 0.000 1.151 357 Y CA -1.098 56.971 58.100 -0.053 0.000 1.238 357 Y CB 0.217 38.641 38.460 -0.060 0.000 1.179 357 Y HN -0.106 nan 8.280 nan 0.000 0.524 358 L N 0.868 122.111 121.223 0.033 0.000 2.499 358 L HA 0.119 4.461 4.340 0.004 0.000 0.273 358 L C 0.236 177.111 176.870 0.009 0.000 1.195 358 L CA 0.135 54.975 54.840 0.002 0.000 0.882 358 L CB 0.149 42.186 42.059 -0.036 0.000 1.133 358 L HN -0.102 nan 8.230 nan 0.000 0.483 359 V N 0.000 119.919 119.914 0.008 0.000 2.409 359 V HA 0.000 4.122 4.120 0.004 0.000 0.244 359 V CA 0.000 62.305 62.300 0.009 0.000 1.235 359 V CB 0.000 31.831 31.823 0.013 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556