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 1esm_1_C DATA FIRST_RESID 6 DATA SEQUENCE QTLXTPYLQF DRNQWAALRD SVPXTLSEDE IARLKGINED LSLEEVAEIY DATA SEQUENCE LPLSRLLNFY ISSNLRRQAV LEQFLGTNGQ RIPYIISIAG SVAVGKSTTA DATA SEQUENCE RVLQALLSRW PEHRRVELIT TDGFLHPNQV LKERGLXKKK GFPESYDXHR DATA SEQUENCE LVKFVSDLKS GVPNVTAPVY SHLIYDVIPD GDKTVVQPDI LILEGLNVLQ DATA SEQUENCE SGXDXXXXPH HVFVSDFVDF SIYVDAPEDL LQTWYINRFL KFREGAFTDP DATA SEQUENCE DSYFHNYAKL TKEEAIKTAX TLWKEINWLN LKQNILPTRE RASLILTKSA DATA SEQUENCE NHAVEEVRLR K 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 6 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 6 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 7 T N -0.944 113.603 114.554 -0.012 0.000 3.044 7 T HA 0.144 4.494 4.350 0.000 0.000 0.255 7 T C 1.447 176.139 174.700 -0.013 0.000 1.073 7 T CA -0.155 61.937 62.100 -0.014 0.000 1.125 7 T CB 0.107 68.963 68.868 -0.020 0.000 0.908 7 T HN 0.417 nan 8.240 nan 0.000 0.480 11 P HA 0.047 nan 4.420 nan 0.000 0.233 11 P C -0.329 176.822 177.300 -0.248 0.000 1.167 11 P CA 0.598 63.600 63.100 -0.164 0.000 0.770 11 P CB 0.042 31.586 31.700 -0.259 0.000 0.837 12 Y N -0.523 119.769 120.300 -0.013 0.000 2.420 12 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 12 Y C 0.771 176.662 175.900 -0.015 0.000 1.094 12 Y CA -0.992 57.108 58.100 0.001 0.000 1.126 12 Y CB 1.425 39.878 38.460 -0.012 0.000 1.217 12 Y HN -0.298 nan 8.280 nan 0.000 0.462 13 L N 2.983 124.316 121.223 0.183 0.000 2.282 13 L HA 0.395 4.735 4.340 0.000 0.000 0.288 13 L C -0.485 176.327 176.870 -0.096 0.000 1.033 13 L CA -0.412 54.415 54.840 -0.022 0.000 0.807 13 L CB 1.443 43.493 42.059 -0.015 0.000 1.209 13 L HN 0.579 nan 8.230 nan 0.000 0.423 14 Q N 3.245 122.889 119.800 -0.261 0.000 2.293 14 Q HA 0.561 4.901 4.340 0.000 0.000 0.261 14 Q C -1.708 174.106 176.000 -0.310 0.000 0.960 14 Q CA -0.522 55.183 55.803 -0.162 0.000 0.882 14 Q CB 1.255 29.953 28.738 -0.067 0.000 1.275 14 Q HN 0.404 nan 8.270 nan 0.000 0.445 15 F N 1.716 121.717 119.950 0.085 0.000 2.577 15 F HA 0.388 4.915 4.527 0.000 0.000 0.318 15 F C -0.097 175.751 175.800 0.080 0.000 1.065 15 F CA -1.098 56.979 58.000 0.129 0.000 0.929 15 F CB 1.292 40.460 39.000 0.279 0.000 1.237 15 F HN 0.574 nan 8.300 nan 0.000 0.468 16 D N -0.200 120.372 120.400 0.287 0.000 2.487 16 D HA 0.355 4.995 4.640 0.000 0.000 0.262 16 D C 1.083 177.504 176.300 0.202 0.000 1.130 16 D CA -0.746 53.358 54.000 0.173 0.000 1.038 16 D CB 0.663 41.531 40.800 0.114 0.000 1.142 16 D HN 0.435 nan 8.370 nan 0.000 0.575 17 R N -0.444 120.138 120.500 0.136 0.000 2.112 17 R HA -0.213 4.127 4.340 0.000 0.000 0.242 17 R C 1.558 177.952 176.300 0.156 0.000 1.137 17 R CA 2.251 58.436 56.100 0.141 0.000 0.944 17 R CB -0.563 29.790 30.300 0.089 0.000 0.857 17 R HN 0.566 nan 8.270 nan 0.000 0.435 18 N N 0.115 118.888 118.700 0.122 0.000 2.166 18 N HA -0.175 4.565 4.740 0.000 0.000 0.186 18 N C 1.742 177.322 175.510 0.117 0.000 1.019 18 N CA 1.288 54.396 53.050 0.097 0.000 0.856 18 N CB -0.126 38.406 38.487 0.075 0.000 0.993 18 N HN 0.329 nan 8.380 nan 0.000 0.426 19 Q N -0.493 119.418 119.800 0.185 0.000 2.049 19 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 19 Q C 1.700 177.835 176.000 0.224 0.000 0.971 19 Q CA 0.918 56.867 55.803 0.243 0.000 0.833 19 Q CB -0.192 28.767 28.738 0.370 0.000 0.896 19 Q HN 0.537 nan 8.270 nan 0.000 0.434 20 W N 1.008 122.321 121.300 0.021 0.000 2.354 20 W HA -0.191 4.469 4.660 0.000 0.000 0.315 20 W C 2.105 178.542 176.519 -0.137 0.000 1.206 20 W CA 1.551 58.784 57.345 -0.187 0.000 1.290 20 W CB -0.220 29.135 29.460 -0.175 0.000 1.152 20 W HN 0.195 nan 8.180 nan 0.000 0.489 21 A N 1.245 124.075 122.820 0.016 0.000 1.927 21 A HA -0.218 4.103 4.320 0.000 0.000 0.220 21 A C 2.087 179.574 177.584 -0.161 0.000 1.185 21 A CA 2.990 54.975 52.037 -0.086 0.000 0.639 21 A CB -1.472 17.537 19.000 0.014 0.000 0.820 21 A HN 0.398 nan 8.150 nan 0.000 0.451 22 A N -0.747 122.014 122.820 -0.099 0.000 2.131 22 A HA 0.035 4.356 4.320 0.000 0.000 0.220 22 A C 1.809 179.296 177.584 -0.161 0.000 1.158 22 A CA 1.298 53.281 52.037 -0.091 0.000 0.665 22 A CB -0.546 18.441 19.000 -0.022 0.000 0.795 22 A HN 0.507 nan 8.150 nan 0.000 0.460 23 L N -0.759 120.284 121.223 -0.301 0.000 2.612 23 L HA 0.038 4.378 4.340 0.000 0.000 0.230 23 L C 2.287 178.919 176.870 -0.396 0.000 1.140 23 L CA 0.549 55.163 54.840 -0.377 0.000 0.896 23 L CB -0.241 41.448 42.059 -0.616 0.000 1.065 23 L HN 0.548 nan 8.230 nan 0.000 0.447 24 R N 0.395 120.689 120.500 -0.342 0.000 2.148 24 R HA -0.115 4.225 4.340 0.000 0.000 0.223 24 R C 0.988 177.145 176.300 -0.239 0.000 1.088 24 R CA 1.299 57.213 56.100 -0.310 0.000 0.985 24 R CB -0.117 30.032 30.300 -0.253 0.000 0.880 24 R HN 0.308 nan 8.270 nan 0.000 0.451 25 D N -0.866 119.430 120.400 -0.174 0.000 3.845 25 D HA -0.284 4.356 4.640 0.000 0.000 0.144 25 D C -0.301 175.931 176.300 -0.114 0.000 0.889 25 D CA 2.937 56.869 54.000 -0.113 0.000 1.096 25 D CB -1.458 39.291 40.800 -0.084 0.000 0.515 25 D HN 0.206 nan 8.370 nan 0.000 0.525 26 S N -0.650 114.991 115.700 -0.098 0.000 2.593 26 S HA 0.300 4.770 4.470 0.000 0.000 0.236 26 S C 0.140 174.635 174.600 -0.175 0.000 0.991 26 S CA 0.120 58.262 58.200 -0.096 0.000 0.963 26 S CB 0.382 63.565 63.200 -0.028 0.000 0.865 26 S HN 0.799 nan 8.310 nan 0.000 0.488 27 V N 2.863 122.586 119.914 -0.318 0.000 2.617 27 V HA 0.302 4.422 4.120 0.000 0.000 0.304 27 V C -2.190 173.588 176.094 -0.527 0.000 1.040 27 V CA -1.252 60.627 62.300 -0.702 0.000 1.149 27 V CB 0.275 31.498 31.823 -0.999 0.000 0.914 27 V HN 0.076 nan 8.190 nan 0.000 0.487 31 L N 1.883 123.104 121.223 -0.004 0.000 2.472 31 L HA 0.777 5.117 4.340 0.000 0.000 0.260 31 L C 0.057 176.923 176.870 -0.007 0.000 0.963 31 L CA -1.019 53.819 54.840 -0.004 0.000 0.829 31 L CB 2.524 44.576 42.059 -0.012 0.000 1.348 31 L HN 0.417 nan 8.230 nan 0.000 0.408 32 S N -0.092 115.606 115.700 -0.004 0.000 2.646 32 S HA 0.326 4.796 4.470 0.000 0.000 0.276 32 S C 0.634 175.229 174.600 -0.009 0.000 1.222 32 S CA -0.691 57.505 58.200 -0.005 0.000 1.014 32 S CB 1.720 64.918 63.200 -0.002 0.000 0.991 32 S HN 0.717 nan 8.310 nan 0.000 0.533 33 E N 1.032 121.227 120.200 -0.009 0.000 2.118 33 E HA -0.194 4.156 4.350 0.000 0.000 0.195 33 E C 1.030 177.622 176.600 -0.013 0.000 0.992 33 E CA 1.891 58.284 56.400 -0.011 0.000 0.804 33 E CB -0.272 29.421 29.700 -0.011 0.000 0.741 33 E HN 0.784 nan 8.360 nan 0.000 0.458 34 D N 0.431 120.825 120.400 -0.011 0.000 2.117 34 D HA -0.141 4.499 4.640 0.000 0.000 0.197 34 D C 1.681 177.974 176.300 -0.012 0.000 0.987 34 D CA 0.992 54.986 54.000 -0.011 0.000 0.829 34 D CB 0.029 40.825 40.800 -0.007 0.000 0.961 34 D HN 0.171 nan 8.370 nan 0.000 0.460 35 E N 0.067 120.261 120.200 -0.010 0.000 2.077 35 E HA -0.137 4.213 4.350 0.000 0.000 0.193 35 E C 2.143 178.731 176.600 -0.019 0.000 0.989 35 E CA 0.527 56.921 56.400 -0.010 0.000 0.800 35 E CB 0.014 29.711 29.700 -0.005 0.000 0.746 35 E HN 0.332 nan 8.360 nan 0.000 0.452 36 I N 1.003 121.559 120.570 -0.022 0.000 2.142 36 I HA -0.298 3.872 4.170 0.000 0.000 0.240 36 I C 2.566 178.661 176.117 -0.036 0.000 1.078 36 I CA 1.071 62.351 61.300 -0.033 0.000 1.343 36 I CB -0.362 37.622 38.000 -0.027 0.000 1.046 36 I HN 0.093 nan 8.210 nan 0.000 0.405 37 A N 0.370 123.172 122.820 -0.030 0.000 1.948 37 A HA -0.261 4.059 4.320 0.000 0.000 0.220 37 A C 2.384 179.947 177.584 -0.034 0.000 1.177 37 A CA 1.672 53.688 52.037 -0.034 0.000 0.636 37 A CB -0.700 18.282 19.000 -0.029 0.000 0.815 37 A HN 0.341 nan 8.150 nan 0.000 0.449 38 R N -0.836 119.648 120.500 -0.027 0.000 2.235 38 R HA 0.078 4.419 4.340 0.000 0.000 0.213 38 R C 1.420 177.705 176.300 -0.024 0.000 1.059 38 R CA 0.691 56.778 56.100 -0.022 0.000 0.997 38 R CB -0.245 30.047 30.300 -0.013 0.000 0.884 38 R HN 0.579 nan 8.270 nan 0.000 0.462 39 L N 0.068 121.271 121.223 -0.034 0.000 2.446 39 L HA 0.049 4.389 4.340 0.000 0.000 0.219 39 L C 0.412 177.253 176.870 -0.048 0.000 1.116 39 L CA 0.304 55.120 54.840 -0.040 0.000 0.844 39 L CB -0.037 41.988 42.059 -0.057 0.000 0.970 39 L HN -0.064 nan 8.230 nan 0.000 0.457 40 K N 0.885 121.253 120.400 -0.054 0.000 2.485 40 K HA 0.163 4.483 4.320 0.000 0.000 0.277 40 K C 0.541 177.105 176.600 -0.060 0.000 0.990 40 K CA 0.089 56.335 56.287 -0.068 0.000 0.994 40 K CB 0.488 32.940 32.500 -0.081 0.000 0.906 40 K HN 0.082 nan 8.250 nan 0.000 0.488 41 G N 1.742 110.499 108.800 -0.071 0.000 2.521 41 G HA2 0.422 4.382 3.960 0.000 0.000 0.323 41 G HA3 0.422 4.382 3.960 0.000 0.000 0.323 41 G C -0.406 174.443 174.900 -0.085 0.000 1.211 41 G CA -1.009 44.060 45.100 -0.052 0.000 0.979 41 G HN 0.515 nan 8.290 nan 0.000 0.490 42 I N 0.669 121.202 120.570 -0.060 0.000 2.668 42 I HA -0.044 4.126 4.170 0.000 0.000 0.285 42 I C 0.999 177.000 176.117 -0.194 0.000 1.168 42 I CA 0.602 61.837 61.300 -0.109 0.000 1.424 42 I CB 0.505 38.467 38.000 -0.065 0.000 1.377 42 I HN 0.686 nan 8.210 nan 0.000 0.560 43 N N 3.223 121.779 118.700 -0.240 0.000 2.725 43 N HA -0.236 4.504 4.740 0.000 0.000 0.249 43 N C -0.640 174.588 175.510 -0.471 0.000 1.103 43 N CA 0.826 53.684 53.050 -0.321 0.000 0.707 43 N CB -0.559 37.754 38.487 -0.290 0.000 1.043 43 N HN 0.628 nan 8.380 nan 0.000 0.553 44 E N 0.306 120.263 120.200 -0.405 0.000 2.244 44 E HA 0.359 4.710 4.350 0.000 0.000 0.260 44 E C -1.721 174.668 176.600 -0.353 0.000 0.884 44 E CA -0.724 55.412 56.400 -0.439 0.000 0.777 44 E CB 0.805 30.378 29.700 -0.212 0.000 1.197 44 E HN 0.193 nan 8.360 nan 0.000 0.416 45 D N 3.200 123.346 120.400 -0.424 0.000 2.210 45 D HA 0.350 4.990 4.640 0.000 0.000 0.249 45 D C -1.206 175.026 176.300 -0.113 0.000 1.078 45 D CA -0.487 53.373 54.000 -0.233 0.000 0.875 45 D CB 1.060 41.727 40.800 -0.223 0.000 1.175 45 D HN 0.338 nan 8.370 nan 0.000 0.440 46 L N 3.086 124.265 121.223 -0.073 0.000 2.406 46 L HA 0.348 4.688 4.340 0.000 0.000 0.270 46 L C -0.523 176.340 176.870 -0.013 0.000 0.982 46 L CA -0.399 54.427 54.840 -0.023 0.000 0.843 46 L CB 1.287 43.322 42.059 -0.041 0.000 1.225 46 L HN 0.322 nan 8.230 nan 0.000 0.412 47 S N 3.504 119.213 115.700 0.015 0.000 2.722 47 S HA 0.418 4.888 4.470 0.000 0.000 0.292 47 S C 0.890 175.505 174.600 0.026 0.000 1.135 47 S CA -0.606 57.601 58.200 0.012 0.000 1.003 47 S CB 1.367 64.576 63.200 0.015 0.000 1.067 47 S HN 0.769 nan 8.310 nan 0.000 0.546 48 L N 0.849 122.080 121.223 0.014 0.000 2.201 48 L HA -0.032 4.308 4.340 0.000 0.000 0.212 48 L C 2.444 179.329 176.870 0.026 0.000 1.105 48 L CA 1.552 56.401 54.840 0.014 0.000 0.775 48 L CB -0.543 41.517 42.059 0.002 0.000 0.913 48 L HN 0.840 nan 8.230 nan 0.000 0.440 49 E N -0.608 119.609 120.200 0.028 0.000 2.208 49 E HA -0.260 4.091 4.350 0.000 0.000 0.193 49 E C 1.854 178.487 176.600 0.055 0.000 0.988 49 E CA 1.020 57.438 56.400 0.031 0.000 0.828 49 E CB -0.281 29.435 29.700 0.025 0.000 0.763 49 E HN 0.574 nan 8.360 nan 0.000 0.478 50 E N 1.580 121.827 120.200 0.078 0.000 2.072 50 E HA -0.101 4.249 4.350 0.000 0.000 0.191 50 E C 2.138 178.859 176.600 0.200 0.000 0.985 50 E CA 0.935 57.410 56.400 0.125 0.000 0.801 50 E CB -0.109 29.682 29.700 0.152 0.000 0.750 50 E HN 0.050 nan 8.360 nan 0.000 0.452 51 V N 0.777 120.811 119.914 0.200 0.000 2.295 51 V HA -0.280 3.840 4.120 0.000 0.000 0.246 51 V C 2.346 178.523 176.094 0.140 0.000 1.049 51 V CA 1.989 64.430 62.300 0.235 0.000 1.024 51 V CB -0.900 30.979 31.823 0.093 0.000 0.648 51 V HN 0.475 nan 8.190 nan 0.000 0.447 52 A N -0.687 122.167 122.820 0.056 0.000 1.898 52 A HA -0.211 4.109 4.320 0.000 0.000 0.216 52 A C 2.159 179.733 177.584 -0.015 0.000 1.181 52 A CA 1.859 53.893 52.037 -0.005 0.000 0.620 52 A CB -0.385 18.602 19.000 -0.021 0.000 0.819 52 A HN 0.629 nan 8.150 nan 0.000 0.442 53 E N -0.843 119.369 120.200 0.020 0.000 2.122 53 E HA -0.029 4.321 4.350 0.000 0.000 0.190 53 E C 1.676 178.328 176.600 0.087 0.000 0.977 53 E CA 0.785 57.201 56.400 0.027 0.000 0.820 53 E CB 0.010 29.740 29.700 0.049 0.000 0.770 53 E HN 0.522 nan 8.360 nan 0.000 0.462 54 I N -0.527 120.086 120.570 0.071 0.000 2.681 54 I HA -0.085 4.085 4.170 0.000 0.000 0.247 54 I C 1.806 177.898 176.117 -0.040 0.000 1.091 54 I CA 1.128 62.447 61.300 0.032 0.000 1.442 54 I CB -1.100 36.709 38.000 -0.318 0.000 1.219 54 I HN 0.107 nan 8.210 nan 0.000 0.451 55 Y N 0.917 121.299 120.300 0.137 0.000 2.457 55 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 55 Y C 2.545 178.446 175.900 0.002 0.000 1.125 55 Y CA 0.556 58.710 58.100 0.091 0.000 1.254 55 Y CB -0.230 38.258 38.460 0.047 0.000 1.012 55 Y HN 0.033 nan 8.280 nan 0.000 0.555 56 L N 0.001 121.242 121.223 0.029 0.000 2.044 56 L HA -0.089 4.252 4.340 0.000 0.000 0.205 56 L C -0.484 176.246 176.870 -0.233 0.000 1.075 56 L CA 1.016 55.769 54.840 -0.146 0.000 0.747 56 L CB -1.586 40.355 42.059 -0.197 0.000 0.903 56 L HN 0.151 nan 8.230 nan 0.000 0.435 57 P HA -0.187 nan 4.420 nan 0.000 0.217 57 P C 1.711 178.804 177.300 -0.344 0.000 1.150 57 P CA 1.055 63.844 63.100 -0.518 0.000 0.832 57 P CB 0.046 31.112 31.700 -1.056 0.000 0.787 58 L N -0.710 120.513 121.223 0.001 0.000 2.093 58 L HA -0.064 4.277 4.340 0.000 0.000 0.208 58 L C 2.379 179.266 176.870 0.029 0.000 1.085 58 L CA 1.857 56.814 54.840 0.196 0.000 0.755 58 L CB -1.594 40.656 42.059 0.318 0.000 0.904 58 L HN -0.110 nan 8.230 nan 0.000 0.435 59 S N -0.776 114.913 115.700 -0.018 0.000 2.368 59 S HA -0.224 4.247 4.470 0.000 0.000 0.225 59 S C 2.243 176.803 174.600 -0.068 0.000 1.030 59 S CA 1.391 59.577 58.200 -0.023 0.000 0.999 59 S CB -0.246 62.886 63.200 -0.115 0.000 0.844 59 S HN 0.520 nan 8.310 nan 0.000 0.459 60 R N 0.070 120.437 120.500 -0.223 0.000 2.088 60 R HA -0.122 4.218 4.340 0.000 0.000 0.232 60 R C 2.403 178.376 176.300 -0.546 0.000 1.136 60 R CA 1.903 57.772 56.100 -0.386 0.000 0.926 60 R CB -0.739 29.281 30.300 -0.466 0.000 0.837 60 R HN 0.454 nan 8.270 nan 0.000 0.429 61 L N 0.988 122.003 121.223 -0.347 0.000 1.971 61 L HA -0.224 4.116 4.340 0.000 0.000 0.215 61 L C 2.122 178.893 176.870 -0.165 0.000 1.072 61 L CA 1.751 56.480 54.840 -0.185 0.000 0.758 61 L CB -0.855 41.191 42.059 -0.021 0.000 0.889 61 L HN 0.229 nan 8.230 nan 0.000 0.433 62 L N 0.356 121.496 121.223 -0.138 0.000 2.051 62 L HA -0.295 4.046 4.340 0.000 0.000 0.214 62 L C 2.456 179.255 176.870 -0.119 0.000 1.076 62 L CA 2.252 57.011 54.840 -0.135 0.000 0.758 62 L CB -1.480 40.500 42.059 -0.131 0.000 0.890 62 L HN 0.669 nan 8.230 nan 0.000 0.433 63 N N -1.228 117.391 118.700 -0.135 0.000 2.188 63 N HA -0.217 4.523 4.740 0.000 0.000 0.184 63 N C 1.788 177.248 175.510 -0.084 0.000 1.018 63 N CA 1.210 54.175 53.050 -0.142 0.000 0.858 63 N CB -0.211 38.213 38.487 -0.105 0.000 0.989 63 N HN 0.177 nan 8.380 nan 0.000 0.426 64 F N 0.201 120.081 119.950 -0.117 0.000 2.095 64 F HA -0.097 4.430 4.527 0.000 0.000 0.298 64 F C 1.917 177.645 175.800 -0.119 0.000 1.104 64 F CA 0.926 58.836 58.000 -0.150 0.000 1.232 64 F CB -1.248 37.608 39.000 -0.241 0.000 0.987 64 F HN 0.142 nan 8.300 nan 0.000 0.475 65 Y N -0.013 120.355 120.300 0.113 0.000 2.165 65 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 65 Y C 2.491 178.318 175.900 -0.121 0.000 1.155 65 Y CA 1.114 59.236 58.100 0.037 0.000 1.164 65 Y CB -0.349 38.150 38.460 0.066 0.000 0.978 65 Y HN -0.026 nan 8.280 nan 0.000 0.513 66 I N -0.656 119.791 120.570 -0.206 0.000 2.133 66 I HA -0.313 3.857 4.170 0.000 0.000 0.238 66 I C 2.681 178.739 176.117 -0.098 0.000 1.074 66 I CA 1.495 62.563 61.300 -0.386 0.000 1.342 66 I CB -1.023 36.680 38.000 -0.495 0.000 1.053 66 I HN 0.206 nan 8.210 nan 0.000 0.404 67 S N 0.470 116.137 115.700 -0.055 0.000 2.374 67 S HA -0.272 4.198 4.470 0.000 0.000 0.227 67 S C 2.245 176.863 174.600 0.030 0.000 1.037 67 S CA 2.064 60.259 58.200 -0.009 0.000 1.024 67 S CB -0.702 62.507 63.200 0.014 0.000 0.861 67 S HN 0.465 nan 8.310 nan 0.000 0.456 68 S N 1.872 117.610 115.700 0.064 0.000 2.356 68 S HA -0.157 4.314 4.470 0.000 0.000 0.223 68 S C 1.915 176.571 174.600 0.092 0.000 1.032 68 S CA 1.671 59.920 58.200 0.082 0.000 1.005 68 S CB -1.042 62.237 63.200 0.131 0.000 0.867 68 S HN 0.672 nan 8.310 nan 0.000 0.449 69 N N 1.055 119.828 118.700 0.122 0.000 2.061 69 N HA -0.073 4.667 4.740 0.000 0.000 0.193 69 N C 1.536 177.101 175.510 0.092 0.000 1.030 69 N CA 1.370 54.501 53.050 0.136 0.000 0.856 69 N CB -0.650 37.962 38.487 0.208 0.000 1.023 69 N HN 0.256 nan 8.380 nan 0.000 0.424 70 L N 0.796 122.058 121.223 0.065 0.000 1.989 70 L HA -0.079 4.261 4.340 0.000 0.000 0.211 70 L C 2.332 179.227 176.870 0.041 0.000 1.071 70 L CA 1.430 56.298 54.840 0.047 0.000 0.749 70 L CB -0.913 41.160 42.059 0.023 0.000 0.890 70 L HN 0.147 nan 8.230 nan 0.000 0.431 71 R N -0.326 120.196 120.500 0.036 0.000 2.094 71 R HA -0.262 4.079 4.340 0.000 0.000 0.239 71 R C 2.439 178.761 176.300 0.036 0.000 1.137 71 R CA 1.946 58.064 56.100 0.030 0.000 0.943 71 R CB -0.203 30.111 30.300 0.024 0.000 0.850 71 R HN 0.269 nan 8.270 nan 0.000 0.433 72 R N 0.518 121.044 120.500 0.044 0.000 2.120 72 R HA -0.138 4.202 4.340 0.000 0.000 0.234 72 R C 1.948 178.275 176.300 0.046 0.000 1.123 72 R CA 2.025 58.151 56.100 0.042 0.000 0.975 72 R CB -0.504 29.826 30.300 0.051 0.000 0.866 72 R HN 0.376 nan 8.270 nan 0.000 0.446 73 Q N -0.711 119.121 119.800 0.053 0.000 2.230 73 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 73 Q C 1.725 177.756 176.000 0.053 0.000 0.963 73 Q CA 1.156 56.992 55.803 0.055 0.000 0.866 73 Q CB -0.028 28.745 28.738 0.058 0.000 0.931 73 Q HN 0.532 nan 8.270 nan 0.000 0.452 74 A N -0.359 122.488 122.820 0.046 0.000 1.930 74 A HA -0.060 4.260 4.320 0.000 0.000 0.215 74 A C 2.077 179.692 177.584 0.052 0.000 1.176 74 A CA 0.881 52.944 52.037 0.043 0.000 0.632 74 A CB -0.420 18.599 19.000 0.032 0.000 0.819 74 A HN 0.265 nan 8.150 nan 0.000 0.445 75 V N -0.148 119.797 119.914 0.050 0.000 2.515 75 V HA -0.155 3.965 4.120 0.000 0.000 0.250 75 V C 2.404 178.553 176.094 0.093 0.000 1.058 75 V CA 1.433 63.767 62.300 0.057 0.000 1.064 75 V CB -0.408 31.433 31.823 0.031 0.000 0.675 75 V HN 0.473 nan 8.190 nan 0.000 0.461 76 L N -0.342 120.935 121.223 0.089 0.000 2.131 76 L HA -0.030 4.310 4.340 0.000 0.000 0.206 76 L C 2.363 179.331 176.870 0.164 0.000 1.087 76 L CA 1.662 56.584 54.840 0.137 0.000 0.767 76 L CB -1.015 41.101 42.059 0.095 0.000 0.917 76 L HN 0.392 nan 8.230 nan 0.000 0.441 77 E N -1.219 119.042 120.200 0.102 0.000 2.077 77 E HA -0.242 4.108 4.350 0.000 0.000 0.193 77 E C 2.055 178.697 176.600 0.071 0.000 0.989 77 E CA 0.823 57.267 56.400 0.074 0.000 0.800 77 E CB 0.028 29.759 29.700 0.050 0.000 0.746 77 E HN 0.439 nan 8.360 nan 0.000 0.452 78 Q N 0.247 120.098 119.800 0.086 0.000 1.975 78 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 78 Q C 2.172 178.229 176.000 0.095 0.000 0.990 78 Q CA 1.588 57.438 55.803 0.078 0.000 0.845 78 Q CB -0.420 28.370 28.738 0.085 0.000 0.913 78 Q HN 0.287 nan 8.270 nan 0.000 0.420 79 F N 0.919 120.873 119.950 0.006 0.000 2.120 79 F HA -0.265 4.262 4.527 0.000 0.000 0.300 79 F C 1.958 177.761 175.800 0.005 0.000 1.095 79 F CA 1.130 59.134 58.000 0.005 0.000 1.249 79 F CB -0.293 38.710 39.000 0.006 0.000 0.995 79 F HN 0.116 nan 8.300 nan 0.000 0.480 80 L N 0.625 121.805 121.223 -0.071 0.000 2.201 80 L HA 0.082 4.422 4.340 0.000 0.000 0.212 80 L C 2.026 178.805 176.870 -0.152 0.000 1.105 80 L CA 1.818 56.559 54.840 -0.164 0.000 0.775 80 L CB -1.898 40.173 42.059 0.020 0.000 0.913 80 L HN 0.553 nan 8.230 nan 0.000 0.440 81 G N -0.050 108.698 108.800 -0.088 0.000 2.137 81 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 81 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 81 G C 0.475 175.354 174.900 -0.036 0.000 1.002 81 G CA 0.762 45.822 45.100 -0.066 0.000 0.702 81 G HN 0.512 nan 8.290 nan 0.000 0.515 82 T N -2.833 111.711 114.554 -0.017 0.000 2.573 82 T HA 0.799 5.149 4.350 0.000 0.000 0.259 82 T C -0.611 174.095 174.700 0.009 0.000 0.886 82 T CA 0.228 62.326 62.100 -0.005 0.000 1.110 82 T CB 2.233 71.100 68.868 -0.002 0.000 1.421 82 T HN 1.654 nan 8.240 nan 0.000 0.523 83 N N -0.922 117.785 118.700 0.013 0.000 4.059 83 N HA 0.545 5.285 4.740 0.000 0.000 0.212 83 N C -0.644 174.876 175.510 0.017 0.000 1.159 83 N CA -0.272 52.789 53.050 0.018 0.000 0.967 83 N CB 1.008 39.504 38.487 0.015 0.000 1.589 83 N HN 1.238 nan 8.380 nan 0.000 0.549 84 G N -0.242 108.571 108.800 0.021 0.000 2.753 84 G HA2 0.456 4.416 3.960 0.000 0.000 0.303 84 G HA3 0.456 4.416 3.960 0.000 0.000 0.303 84 G C -1.287 173.626 174.900 0.022 0.000 1.242 84 G CA -0.323 44.788 45.100 0.020 0.000 0.810 84 G HN 0.882 nan 8.290 nan 0.000 0.515 85 Q N -0.651 119.162 119.800 0.022 0.000 2.539 85 Q HA 0.222 4.562 4.340 0.000 0.000 0.268 85 Q C 1.191 177.209 176.000 0.029 0.000 1.109 85 Q CA 0.599 56.416 55.803 0.023 0.000 0.968 85 Q CB 0.554 29.305 28.738 0.021 0.000 1.309 85 Q HN 0.384 nan 8.270 nan 0.000 0.497 86 R N 1.166 121.684 120.500 0.032 0.000 2.156 86 R HA 0.320 4.660 4.340 0.000 0.000 0.207 86 R C -0.357 175.974 176.300 0.051 0.000 1.040 86 R CA 0.561 56.685 56.100 0.040 0.000 1.013 86 R CB 0.047 30.369 30.300 0.037 0.000 0.931 86 R HN 0.767 nan 8.270 nan 0.000 0.465 87 I N 0.988 121.586 120.570 0.046 0.000 8.102 87 I HA -0.163 4.007 4.170 0.000 0.000 0.126 87 I C -2.466 173.696 176.117 0.074 0.000 1.850 87 I CA -0.717 60.615 61.300 0.053 0.000 2.038 87 I CB -1.108 36.928 38.000 0.058 0.000 3.769 87 I HN 0.072 nan 8.210 nan 0.000 0.169 88 P HA 0.131 nan 4.420 nan 0.000 0.269 88 P C -0.512 176.866 177.300 0.130 0.000 1.215 88 P CA 0.076 63.228 63.100 0.087 0.000 0.780 88 P CB 0.528 32.255 31.700 0.046 0.000 0.898 89 Y N 2.713 123.039 120.300 0.042 0.000 2.313 89 Y HA 0.333 4.883 4.550 0.000 0.000 0.332 89 Y C -0.055 175.886 175.900 0.069 0.000 1.071 89 Y CA -0.311 57.824 58.100 0.059 0.000 1.169 89 Y CB 0.461 38.957 38.460 0.061 0.000 1.192 89 Y HN 0.152 nan 8.280 nan 0.000 0.487 90 I N 8.424 128.801 120.570 -0.322 0.000 2.355 90 I HA 0.334 4.504 4.170 0.000 0.000 0.288 90 I C -0.558 175.468 176.117 -0.151 0.000 0.999 90 I CA -0.538 60.673 61.300 -0.147 0.000 1.163 90 I CB 0.951 38.898 38.000 -0.089 0.000 1.316 90 I HN 0.537 nan 8.210 nan 0.000 0.454 91 I N 5.046 125.644 120.570 0.047 0.000 2.530 91 I HA 0.356 4.526 4.170 0.000 0.000 0.297 91 I C 0.353 176.547 176.117 0.129 0.000 1.011 91 I CA -0.345 61.048 61.300 0.154 0.000 1.107 91 I CB 2.302 40.453 38.000 0.253 0.000 1.285 91 I HN 0.654 nan 8.210 nan 0.000 0.436 92 S N 6.583 122.365 115.700 0.137 0.000 2.600 92 S HA 0.766 5.236 4.470 0.000 0.000 0.300 92 S C -0.883 173.785 174.600 0.115 0.000 1.087 92 S CA -0.704 57.553 58.200 0.095 0.000 0.965 92 S CB 1.869 65.100 63.200 0.051 0.000 1.089 92 S HN 0.458 nan 8.310 nan 0.000 0.496 93 I N 1.754 122.373 120.570 0.081 0.000 2.500 93 I HA 0.630 4.800 4.170 0.000 0.000 0.286 93 I C -0.039 176.091 176.117 0.021 0.000 1.063 93 I CA -0.735 60.611 61.300 0.077 0.000 1.062 93 I CB 1.281 39.336 38.000 0.091 0.000 1.223 93 I HN 0.941 nan 8.210 nan 0.000 0.435 94 A N 4.320 127.129 122.820 -0.019 0.000 2.387 94 A HA 1.074 5.394 4.320 0.000 0.000 0.298 94 A C -0.132 177.258 177.584 -0.322 0.000 1.165 94 A CA -0.396 51.577 52.037 -0.107 0.000 0.814 94 A CB 2.066 21.040 19.000 -0.044 0.000 1.357 94 A HN 1.060 nan 8.150 nan 0.000 0.443 95 G N -1.203 107.357 108.800 -0.399 0.000 2.347 95 G HA2 0.506 4.466 3.960 0.000 0.000 0.321 95 G HA3 0.506 4.466 3.960 0.000 0.000 0.321 95 G C -0.192 174.595 174.900 -0.188 0.000 1.412 95 G CA 0.097 44.859 45.100 -0.562 0.000 0.990 95 G HN 1.664 nan 8.290 nan 0.000 0.637 96 S N -1.452 114.193 115.700 -0.091 0.000 2.569 96 S HA 0.395 4.865 4.470 0.000 0.000 0.274 96 S C 1.232 175.942 174.600 0.183 0.000 1.353 96 S CA 0.308 58.568 58.200 0.100 0.000 1.023 96 S CB 0.544 63.873 63.200 0.216 0.000 0.876 96 S HN 2.052 nan 8.310 nan 0.000 0.540 97 V N 2.363 122.451 119.914 0.290 0.000 2.715 97 V HA 0.595 4.715 4.120 0.000 0.000 0.299 97 V C 1.014 177.348 176.094 0.401 0.000 1.054 97 V CA 0.227 62.737 62.300 0.351 0.000 1.077 97 V CB -0.256 31.835 31.823 0.446 0.000 0.972 97 V HN 2.113 nan 8.190 nan 0.000 0.484 98 A N 2.217 125.236 122.820 0.332 0.000 3.201 98 A HA -0.161 4.160 4.320 0.000 0.000 0.260 98 A C 1.299 179.078 177.584 0.326 0.000 1.222 98 A CA 1.085 53.303 52.037 0.302 0.000 1.124 98 A CB -2.320 16.890 19.000 0.350 0.000 1.155 98 A HN 2.030 nan 8.150 nan 0.000 0.924 99 V N -0.496 119.587 119.914 0.282 0.000 3.129 99 V HA 0.412 4.532 4.120 0.000 0.000 0.259 99 V C 1.746 177.968 176.094 0.214 0.000 1.116 99 V CA 2.495 64.985 62.300 0.316 0.000 1.127 99 V CB -0.047 31.886 31.823 0.183 0.000 0.742 99 V HN 2.512 nan 8.190 nan 0.000 0.474 100 G N 0.910 109.792 108.800 0.137 0.000 2.140 100 G HA2 -0.270 3.690 3.960 0.000 0.000 0.211 100 G HA3 -0.270 3.690 3.960 0.000 0.000 0.211 100 G C 0.615 175.561 174.900 0.077 0.000 1.013 100 G CA 0.504 45.650 45.100 0.077 0.000 0.705 100 G HN 0.667 nan 8.290 nan 0.000 0.508 101 K N 0.111 120.557 120.400 0.078 0.000 2.288 101 K HA 0.083 4.403 4.320 0.000 0.000 0.201 101 K C 2.493 179.131 176.600 0.064 0.000 1.048 101 K CA 1.733 58.059 56.287 0.064 0.000 0.956 101 K CB -0.198 32.323 32.500 0.034 0.000 0.746 101 K HN 0.668 nan 8.250 nan 0.000 0.461 102 S N 0.597 116.336 115.700 0.065 0.000 2.387 102 S HA -0.103 4.367 4.470 0.000 0.000 0.226 102 S C 1.997 176.614 174.600 0.029 0.000 1.026 102 S CA 1.328 59.563 58.200 0.059 0.000 0.972 102 S CB -0.687 62.555 63.200 0.071 0.000 0.814 102 S HN 0.292 nan 8.310 nan 0.000 0.477 103 T N 2.276 116.838 114.554 0.014 0.000 2.777 103 T HA -0.048 4.302 4.350 0.000 0.000 0.266 103 T C 1.956 176.617 174.700 -0.066 0.000 1.040 103 T CA 1.866 63.949 62.100 -0.027 0.000 1.141 103 T CB -0.904 67.943 68.868 -0.035 0.000 0.868 103 T HN 0.562 nan 8.240 nan 0.000 0.444 104 T N 1.974 116.519 114.554 -0.015 0.000 2.720 104 T HA -0.067 4.283 4.350 0.000 0.000 0.268 104 T C 2.330 177.013 174.700 -0.029 0.000 1.037 104 T CA 1.206 63.297 62.100 -0.016 0.000 1.144 104 T CB -0.480 68.487 68.868 0.166 0.000 0.864 104 T HN 0.425 nan 8.240 nan 0.000 0.444 105 A N 1.632 124.464 122.820 0.021 0.000 1.898 105 A HA -0.080 4.240 4.320 0.000 0.000 0.216 105 A C 2.392 179.978 177.584 0.003 0.000 1.181 105 A CA 1.230 53.290 52.037 0.037 0.000 0.620 105 A CB -0.462 18.573 19.000 0.058 0.000 0.819 105 A HN 0.361 nan 8.150 nan 0.000 0.442 106 R N -0.820 119.668 120.500 -0.020 0.000 2.081 106 R HA -0.108 4.232 4.340 0.000 0.000 0.235 106 R C 2.179 178.437 176.300 -0.069 0.000 1.131 106 R CA 1.608 57.690 56.100 -0.029 0.000 0.960 106 R CB -0.592 29.691 30.300 -0.028 0.000 0.856 106 R HN 0.510 nan 8.270 nan 0.000 0.436 107 V N 0.462 120.284 119.914 -0.154 0.000 2.591 107 V HA -0.107 4.013 4.120 0.000 0.000 0.249 107 V C 1.892 177.893 176.094 -0.154 0.000 1.053 107 V CA 1.203 63.379 62.300 -0.208 0.000 1.068 107 V CB -0.192 31.382 31.823 -0.415 0.000 0.689 107 V HN 0.150 nan 8.190 nan 0.000 0.462 108 L N 0.817 121.964 121.223 -0.126 0.000 2.083 108 L HA -0.151 4.189 4.340 0.000 0.000 0.209 108 L C 2.650 179.535 176.870 0.026 0.000 1.083 108 L CA 2.643 57.485 54.840 0.003 0.000 0.752 108 L CB -1.144 40.964 42.059 0.081 0.000 0.899 108 L HN 0.639 nan 8.230 nan 0.000 0.433 109 Q N -1.298 118.511 119.800 0.015 0.000 2.167 109 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 109 Q C 2.027 178.036 176.000 0.014 0.000 0.970 109 Q CA 1.450 57.269 55.803 0.026 0.000 0.855 109 Q CB 0.012 28.767 28.738 0.029 0.000 0.911 109 Q HN 0.523 nan 8.270 nan 0.000 0.438 110 A N 0.801 123.621 122.820 -0.000 0.000 1.872 110 A HA -0.075 4.245 4.320 0.000 0.000 0.214 110 A C 2.027 179.623 177.584 0.021 0.000 1.187 110 A CA 0.899 52.939 52.037 0.005 0.000 0.614 110 A CB -0.573 18.420 19.000 -0.012 0.000 0.826 110 A HN 0.415 nan 8.150 nan 0.000 0.442 111 L N -0.484 120.751 121.223 0.020 0.000 1.994 111 L HA -0.150 4.190 4.340 0.000 0.000 0.208 111 L C 2.413 179.347 176.870 0.105 0.000 1.071 111 L CA 1.136 56.008 54.840 0.052 0.000 0.745 111 L CB -0.611 41.469 42.059 0.035 0.000 0.892 111 L HN 0.334 nan 8.230 nan 0.000 0.431 112 L N -0.907 120.369 121.223 0.087 0.000 2.353 112 L HA -0.164 4.176 4.340 0.000 0.000 0.220 112 L C 2.488 179.374 176.870 0.026 0.000 1.133 112 L CA 0.510 55.403 54.840 0.088 0.000 0.798 112 L CB -0.448 41.651 42.059 0.066 0.000 0.922 112 L HN 0.202 nan 8.230 nan 0.000 0.445 113 S N 0.074 115.773 115.700 -0.001 0.000 2.436 113 S HA -0.047 4.423 4.470 0.000 0.000 0.228 113 S C 1.558 176.102 174.600 -0.093 0.000 1.014 113 S CA 0.908 59.048 58.200 -0.100 0.000 0.950 113 S CB 0.041 63.199 63.200 -0.070 0.000 0.784 113 S HN 0.563 nan 8.310 nan 0.000 0.504 114 R N -0.912 119.616 120.500 0.047 0.000 2.549 114 R HA 0.253 4.593 4.340 0.000 0.000 0.361 114 R C 1.409 177.825 176.300 0.193 0.000 0.969 114 R CA -0.364 55.803 56.100 0.111 0.000 1.158 114 R CB -0.475 29.905 30.300 0.134 0.000 1.456 114 R HN 0.429 nan 8.270 nan 0.000 0.540 115 W N 3.845 125.125 121.300 -0.033 0.000 2.200 115 W HA 0.002 4.662 4.660 0.000 0.000 0.314 115 W C -1.177 175.319 176.519 -0.039 0.000 1.133 115 W CA 1.036 58.357 57.345 -0.041 0.000 1.157 115 W CB -0.831 28.592 29.460 -0.062 0.000 1.193 115 W HN -0.090 nan 8.180 nan 0.000 0.458 116 P HA -0.105 nan 4.420 nan 0.000 0.214 116 P C -0.446 176.574 177.300 -0.467 0.000 1.162 116 P CA 1.728 64.105 63.100 -1.205 0.000 0.874 116 P CB -0.097 30.974 31.700 -1.049 0.000 0.784 117 E N -2.353 117.685 120.200 -0.271 0.000 2.458 117 E HA 0.163 4.513 4.350 0.000 0.000 0.278 117 E C -0.926 175.661 176.600 -0.022 0.000 1.004 117 E CA -0.859 55.479 56.400 -0.103 0.000 0.823 117 E CB 0.602 30.244 29.700 -0.098 0.000 1.396 117 E HN 0.019 nan 8.360 nan 0.000 0.463 118 H N 1.320 120.368 119.070 -0.037 0.000 2.848 118 H HA 0.238 4.794 4.556 0.000 0.000 0.317 118 H C -0.788 174.534 175.328 -0.012 0.000 1.046 118 H CA 0.435 56.477 56.048 -0.010 0.000 1.470 118 H CB 0.578 30.340 29.762 -0.000 0.000 1.483 118 H HN 0.375 nan 8.280 nan 0.000 0.548 119 R N 3.672 123.911 120.500 -0.435 0.000 2.854 119 R HA 0.242 4.582 4.340 0.000 0.000 0.271 119 R C 0.996 177.083 176.300 -0.355 0.000 0.994 119 R CA -0.887 55.065 56.100 -0.246 0.000 0.945 119 R CB 1.887 32.108 30.300 -0.133 0.000 1.194 119 R HN 0.565 nan 8.270 nan 0.000 0.476 120 R N 0.502 120.928 120.500 -0.123 0.000 2.107 120 R HA -0.031 4.310 4.340 0.000 0.000 0.223 120 R C -0.379 175.888 176.300 -0.055 0.000 1.138 120 R CA 1.760 57.829 56.100 -0.052 0.000 0.900 120 R CB -0.118 30.197 30.300 0.026 0.000 0.814 120 R HN 0.385 nan 8.270 nan 0.000 0.437 121 V N 0.833 120.743 119.914 -0.008 0.000 3.556 121 V HA -0.165 3.955 4.120 0.000 0.000 0.463 121 V C -0.906 175.215 176.094 0.045 0.000 0.681 121 V CA 0.877 63.190 62.300 0.021 0.000 1.957 121 V CB -1.248 30.575 31.823 0.001 0.000 2.397 121 V HN 0.570 nan 8.190 nan 0.000 0.496 122 E N 4.718 124.960 120.200 0.069 0.000 2.216 122 E HA 0.701 5.051 4.350 0.000 0.000 0.279 122 E C -0.624 176.037 176.600 0.102 0.000 0.997 122 E CA -0.896 55.558 56.400 0.090 0.000 0.817 122 E CB 1.704 31.470 29.700 0.110 0.000 1.096 122 E HN 0.760 nan 8.360 nan 0.000 0.393 123 L N 6.551 127.834 121.223 0.099 0.000 2.301 123 L HA 0.462 4.802 4.340 0.000 0.000 0.278 123 L C -1.665 175.273 176.870 0.113 0.000 1.022 123 L CA -0.539 54.361 54.840 0.099 0.000 0.854 123 L CB 0.633 42.739 42.059 0.078 0.000 1.226 123 L HN 0.504 nan 8.230 nan 0.000 0.429 124 I N 3.846 124.496 120.570 0.133 0.000 2.392 124 I HA 0.424 4.594 4.170 0.000 0.000 0.295 124 I C 0.490 176.676 176.117 0.115 0.000 0.985 124 I CA -0.195 61.188 61.300 0.139 0.000 1.221 124 I CB 1.840 39.957 38.000 0.194 0.000 1.366 124 I HN 0.705 nan 8.210 nan 0.000 0.467 125 T N 0.500 115.125 114.554 0.119 0.000 2.824 125 T HA 0.266 4.616 4.350 0.000 0.000 0.280 125 T C 0.903 175.698 174.700 0.158 0.000 0.995 125 T CA -0.488 61.683 62.100 0.118 0.000 1.009 125 T CB 1.536 70.477 68.868 0.122 0.000 0.955 125 T HN 0.567 nan 8.240 nan 0.000 0.452 126 T N 1.822 116.451 114.554 0.126 0.000 2.962 126 T HA -0.090 4.260 4.350 0.000 0.000 0.270 126 T C 1.601 176.504 174.700 0.338 0.000 1.088 126 T CA 1.658 63.853 62.100 0.159 0.000 1.127 126 T CB -0.546 68.295 68.868 -0.044 0.000 0.883 126 T HN 0.907 nan 8.240 nan 0.000 0.493 127 D N 0.667 121.190 120.400 0.205 0.000 2.218 127 D HA -0.026 4.614 4.640 0.000 0.000 0.204 127 D C 2.144 178.403 176.300 -0.068 0.000 0.976 127 D CA 1.056 55.051 54.000 -0.008 0.000 0.853 127 D CB -1.110 39.507 40.800 -0.306 0.000 0.939 127 D HN 0.427 nan 8.370 nan 0.000 0.481 128 G N -0.559 108.277 108.800 0.060 0.000 2.470 128 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 128 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 128 G C 0.871 175.648 174.900 -0.205 0.000 1.121 128 G CA 0.176 45.246 45.100 -0.050 0.000 0.766 128 G HN 0.296 nan 8.290 nan 0.000 0.553 129 F N 0.533 120.467 119.950 -0.027 0.000 2.731 129 F HA 0.415 4.942 4.527 0.000 0.000 0.304 129 F C 1.123 176.894 175.800 -0.048 0.000 1.133 129 F CA -0.582 57.403 58.000 -0.025 0.000 1.380 129 F CB -0.090 38.910 39.000 -0.001 0.000 1.079 129 F HN -0.086 nan 8.300 nan 0.000 0.550 130 L N -0.494 120.710 121.223 -0.031 0.000 2.464 130 L HA 0.107 4.447 4.340 0.000 0.000 0.264 130 L C 0.420 177.199 176.870 -0.153 0.000 1.199 130 L CA -0.174 54.507 54.840 -0.264 0.000 0.818 130 L CB 0.364 42.176 42.059 -0.411 0.000 1.102 130 L HN 0.091 nan 8.230 nan 0.000 0.473 131 H N 1.743 120.759 119.070 -0.091 0.000 2.683 131 H HA 0.144 4.700 4.556 0.000 0.000 0.339 131 H C -2.068 173.219 175.328 -0.069 0.000 1.081 131 H CA -1.326 54.693 56.048 -0.049 0.000 1.432 131 H CB 0.630 30.372 29.762 -0.034 0.000 1.462 131 H HN 0.367 nan 8.280 nan 0.000 0.557 132 P HA -0.077 nan 4.420 nan 0.000 0.267 132 P C 0.086 177.381 177.300 -0.009 0.000 1.201 132 P CA 0.317 63.421 63.100 0.005 0.000 0.775 132 P CB 0.612 32.310 31.700 -0.004 0.000 0.854 133 N N 0.505 119.178 118.700 -0.045 0.000 2.258 133 N HA -0.281 4.460 4.740 0.000 0.000 0.187 133 N C 1.633 177.141 175.510 -0.003 0.000 1.012 133 N CA 0.730 53.759 53.050 -0.034 0.000 0.870 133 N CB -0.147 38.320 38.487 -0.032 0.000 0.977 133 N HN 0.486 nan 8.380 nan 0.000 0.434 134 Q N 0.998 120.794 119.800 -0.006 0.000 2.020 134 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 134 Q C 1.960 177.948 176.000 -0.019 0.000 0.982 134 Q CA 1.428 57.227 55.803 -0.006 0.000 0.838 134 Q CB -0.505 28.226 28.738 -0.011 0.000 0.899 134 Q HN 0.182 nan 8.270 nan 0.000 0.423 135 V N 0.634 120.529 119.914 -0.031 0.000 2.343 135 V HA -0.255 3.865 4.120 0.000 0.000 0.247 135 V C 2.409 178.455 176.094 -0.080 0.000 1.051 135 V CA 1.728 63.982 62.300 -0.077 0.000 1.036 135 V CB -0.669 31.078 31.823 -0.127 0.000 0.654 135 V HN 0.334 nan 8.190 nan 0.000 0.451 136 L N -0.670 120.529 121.223 -0.040 0.000 2.131 136 L HA -0.204 4.136 4.340 0.000 0.000 0.210 136 L C 2.576 179.436 176.870 -0.017 0.000 1.092 136 L CA 1.455 56.279 54.840 -0.026 0.000 0.759 136 L CB -0.533 41.522 42.059 -0.008 0.000 0.903 136 L HN 0.255 nan 8.230 nan 0.000 0.435 137 K N 0.538 120.935 120.400 -0.006 0.000 2.002 137 K HA -0.169 4.151 4.320 0.000 0.000 0.209 137 K C 1.981 178.575 176.600 -0.010 0.000 1.048 137 K CA 1.415 57.705 56.287 0.005 0.000 0.930 137 K CB -0.091 32.418 32.500 0.015 0.000 0.714 137 K HN 0.247 nan 8.250 nan 0.000 0.438 138 E N -0.292 119.894 120.200 -0.023 0.000 2.160 138 E HA -0.166 4.184 4.350 0.000 0.000 0.195 138 E C 1.532 178.110 176.600 -0.035 0.000 0.991 138 E CA 1.018 57.400 56.400 -0.030 0.000 0.810 138 E CB 0.030 29.706 29.700 -0.039 0.000 0.742 138 E HN 0.197 nan 8.360 nan 0.000 0.466 139 R N -0.344 120.129 120.500 -0.046 0.000 2.334 139 R HA 0.126 4.466 4.340 0.000 0.000 0.216 139 R C 0.665 176.946 176.300 -0.032 0.000 0.905 139 R CA 0.382 56.455 56.100 -0.045 0.000 1.064 139 R CB 0.651 30.912 30.300 -0.065 0.000 1.046 139 R HN 0.112 nan 8.270 nan 0.000 0.508 140 G N 2.048 110.834 108.800 -0.023 0.000 2.371 140 G HA2 -0.271 3.689 3.960 0.000 0.000 0.299 140 G HA3 -0.271 3.689 3.960 0.000 0.000 0.299 140 G C -0.128 174.753 174.900 -0.031 0.000 1.014 140 G CA 0.288 45.377 45.100 -0.018 0.000 1.097 140 G HN 0.184 nan 8.290 nan 0.000 0.512 144 K N 1.153 121.439 120.400 -0.190 0.000 2.646 144 K HA 0.208 4.528 4.320 0.000 0.000 0.206 144 K C -0.611 176.007 176.600 0.030 0.000 1.069 144 K CA -0.463 55.554 56.287 -0.449 0.000 1.067 144 K CB 1.176 33.238 32.500 -0.729 0.000 0.807 144 K HN -0.049 nan 8.250 nan 0.000 0.482 145 K N 0.780 121.253 120.400 0.122 0.000 2.412 145 K HA 0.074 4.394 4.320 0.000 0.000 0.284 145 K C 0.764 177.485 176.600 0.201 0.000 1.046 145 K CA 0.957 57.302 56.287 0.096 0.000 0.999 145 K CB 0.371 32.916 32.500 0.075 0.000 0.941 145 K HN 0.549 nan 8.250 nan 0.000 0.474 146 G N 3.762 112.624 108.800 0.102 0.000 2.218 146 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 146 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 146 G C -0.126 175.014 174.900 0.400 0.000 0.994 146 G CA -0.578 44.662 45.100 0.234 0.000 0.637 146 G HN 0.492 nan 8.290 nan 0.000 0.505 147 F N 1.278 121.316 119.950 0.148 0.000 2.406 147 F HA 0.471 4.998 4.527 0.000 0.000 0.327 147 F C -0.287 175.674 175.800 0.268 0.000 1.153 147 F CA -1.285 56.806 58.000 0.153 0.000 1.218 147 F CB 0.662 39.713 39.000 0.086 0.000 1.215 147 F HN -0.172 nan 8.300 nan 0.000 0.570 148 P HA -0.220 nan 4.420 nan 0.000 0.216 148 P C 1.268 178.782 177.300 0.357 0.000 1.153 148 P CA 1.881 65.156 63.100 0.291 0.000 0.858 148 P CB -0.059 31.732 31.700 0.152 0.000 0.789 149 E N 0.057 120.442 120.200 0.308 0.000 2.418 149 E HA -0.094 4.256 4.350 0.000 0.000 0.197 149 E C 1.385 178.149 176.600 0.272 0.000 1.026 149 E CA 1.340 57.893 56.400 0.255 0.000 0.862 149 E CB -0.933 28.875 29.700 0.182 0.000 0.799 149 E HN 0.326 nan 8.360 nan 0.000 0.518 150 S N -0.805 115.047 115.700 0.254 0.000 2.593 150 S HA 0.054 4.524 4.470 0.000 0.000 0.217 150 S C 0.047 174.641 174.600 -0.010 0.000 0.966 150 S CA -0.636 57.644 58.200 0.133 0.000 0.914 150 S CB -0.502 62.696 63.200 -0.003 0.000 0.776 150 S HN 0.182 nan 8.310 nan 0.000 0.523 151 Y N 1.364 121.707 120.300 0.073 0.000 2.420 151 Y HA 0.606 5.156 4.550 0.000 0.000 0.334 151 Y C 0.435 176.154 175.900 -0.301 0.000 1.094 151 Y CA -1.131 56.911 58.100 -0.096 0.000 1.126 151 Y CB 0.997 39.453 38.460 -0.006 0.000 1.217 151 Y HN 0.122 nan 8.280 nan 0.000 0.462 155 R N 1.140 121.832 120.500 0.320 0.000 2.075 155 R HA -0.039 4.301 4.340 0.000 0.000 0.232 155 R C 2.162 178.615 176.300 0.254 0.000 1.126 155 R CA 1.660 57.953 56.100 0.321 0.000 0.963 155 R CB -0.214 30.284 30.300 0.329 0.000 0.858 155 R HN 0.198 nan 8.270 nan 0.000 0.435 156 L N 0.620 121.874 121.223 0.052 0.000 2.083 156 L HA -0.094 4.246 4.340 0.000 0.000 0.209 156 L C 1.977 178.700 176.870 -0.245 0.000 1.083 156 L CA 1.538 56.096 54.840 -0.469 0.000 0.752 156 L CB -0.421 41.296 42.059 -0.571 0.000 0.899 156 L HN 0.073 nan 8.230 nan 0.000 0.433 157 V N -0.323 119.488 119.914 -0.171 0.000 2.379 157 V HA -0.231 3.889 4.120 0.000 0.000 0.245 157 V C 2.628 178.530 176.094 -0.320 0.000 1.044 157 V CA 1.805 63.938 62.300 -0.278 0.000 1.036 157 V CB -0.515 31.208 31.823 -0.168 0.000 0.664 157 V HN 0.475 nan 8.190 nan 0.000 0.453 158 K N 0.247 120.567 120.400 -0.134 0.000 2.097 158 K HA -0.198 4.123 4.320 0.000 0.000 0.206 158 K C 1.887 178.467 176.600 -0.032 0.000 1.049 158 K CA 1.711 57.957 56.287 -0.069 0.000 0.933 158 K CB -0.571 31.974 32.500 0.075 0.000 0.717 158 K HN 0.390 nan 8.250 nan 0.000 0.442 159 F N 0.213 120.109 119.950 -0.091 0.000 2.051 159 F HA -0.161 4.367 4.527 0.000 0.000 0.296 159 F C 1.692 177.409 175.800 -0.140 0.000 1.122 159 F CA 1.683 59.661 58.000 -0.037 0.000 1.201 159 F CB -0.626 38.419 39.000 0.075 0.000 0.978 159 F HN -0.145 nan 8.300 nan 0.000 0.472 160 V N -0.130 119.573 119.914 -0.350 0.000 2.332 160 V HA -0.306 3.814 4.120 0.000 0.000 0.248 160 V C 2.711 178.486 176.094 -0.531 0.000 1.055 160 V CA 2.018 64.014 62.300 -0.506 0.000 1.038 160 V CB -1.273 30.297 31.823 -0.421 0.000 0.651 160 V HN 0.581 nan 8.190 nan 0.000 0.450 161 S N -0.060 115.277 115.700 -0.606 0.000 2.368 161 S HA -0.246 4.225 4.470 0.000 0.000 0.225 161 S C 1.739 176.213 174.600 -0.211 0.000 1.030 161 S CA 1.990 59.950 58.200 -0.400 0.000 0.999 161 S CB -0.440 62.572 63.200 -0.314 0.000 0.844 161 S HN 0.649 nan 8.310 nan 0.000 0.459 162 D N 0.863 121.128 120.400 -0.225 0.000 2.117 162 D HA -0.035 4.605 4.640 0.000 0.000 0.197 162 D C 1.891 178.071 176.300 -0.201 0.000 0.987 162 D CA 0.741 54.643 54.000 -0.163 0.000 0.829 162 D CB -0.530 40.194 40.800 -0.127 0.000 0.961 162 D HN 0.291 nan 8.370 nan 0.000 0.460 163 L N 0.998 122.010 121.223 -0.352 0.000 1.994 163 L HA -0.122 4.218 4.340 0.000 0.000 0.208 163 L C 2.156 178.922 176.870 -0.174 0.000 1.071 163 L CA 1.726 56.376 54.840 -0.316 0.000 0.745 163 L CB -0.411 41.338 42.059 -0.516 0.000 0.892 163 L HN -0.102 nan 8.230 nan 0.000 0.431 164 K N -0.841 119.462 120.400 -0.161 0.000 2.009 164 K HA -0.170 4.151 4.320 0.000 0.000 0.210 164 K C 2.013 178.596 176.600 -0.027 0.000 1.049 164 K CA 1.760 58.011 56.287 -0.061 0.000 0.929 164 K CB -0.214 32.281 32.500 -0.008 0.000 0.714 164 K HN 0.504 nan 8.250 nan 0.000 0.440 165 S N -0.724 114.957 115.700 -0.031 0.000 2.595 165 S HA 0.018 4.489 4.470 0.000 0.000 0.235 165 S C 1.157 175.749 174.600 -0.015 0.000 0.974 165 S CA 0.726 58.922 58.200 -0.008 0.000 0.942 165 S CB -0.045 63.155 63.200 -0.000 0.000 0.766 165 S HN 0.523 nan 8.310 nan 0.000 0.536 166 G N 0.331 109.112 108.800 -0.032 0.000 2.147 166 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 166 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 166 G C 0.036 174.923 174.900 -0.021 0.000 1.005 166 G CA -0.011 45.075 45.100 -0.023 0.000 0.713 166 G HN 0.651 nan 8.290 nan 0.000 0.515 167 V N 0.966 120.861 119.914 -0.032 0.000 2.763 167 V HA 0.127 4.247 4.120 0.000 0.000 0.306 167 V C 0.423 176.510 176.094 -0.012 0.000 1.059 167 V CA -0.123 62.165 62.300 -0.020 0.000 1.138 167 V CB 0.666 32.474 31.823 -0.025 0.000 0.940 167 V HN 0.259 nan 8.190 nan 0.000 0.489 168 P HA -0.156 nan 4.420 nan 0.000 0.220 168 P C 0.171 177.480 177.300 0.014 0.000 0.963 168 P CA 1.024 64.129 63.100 0.008 0.000 1.015 168 P CB -0.007 31.700 31.700 0.012 0.000 0.609 169 N N 0.022 118.736 118.700 0.022 0.000 2.663 169 N HA 0.159 4.899 4.740 0.000 0.000 0.250 169 N C -0.796 174.743 175.510 0.049 0.000 1.129 169 N CA -0.024 53.047 53.050 0.034 0.000 0.995 169 N CB 0.241 38.748 38.487 0.032 0.000 1.324 169 N HN -0.061 nan 8.380 nan 0.000 0.512 170 V N 1.771 121.718 119.914 0.056 0.000 2.509 170 V HA 0.341 4.461 4.120 0.000 0.000 0.284 170 V C 0.787 176.984 176.094 0.172 0.000 1.047 170 V CA -0.329 62.030 62.300 0.099 0.000 0.952 170 V CB 1.417 33.255 31.823 0.026 0.000 0.988 170 V HN 0.603 nan 8.190 nan 0.000 0.469 171 T N 1.712 116.399 114.554 0.221 0.000 2.907 171 T HA 0.876 5.226 4.350 0.000 0.000 0.292 171 T C -0.574 174.241 174.700 0.191 0.000 1.043 171 T CA -0.618 61.589 62.100 0.177 0.000 1.003 171 T CB 2.082 70.996 68.868 0.078 0.000 1.084 171 T HN 1.013 nan 8.240 nan 0.000 0.483 172 A N 2.892 125.727 122.820 0.025 0.000 2.365 172 A HA 0.888 5.209 4.320 0.000 0.000 0.318 172 A C -2.843 174.528 177.584 -0.355 0.000 1.091 172 A CA -2.168 49.702 52.037 -0.279 0.000 0.763 172 A CB 1.069 19.846 19.000 -0.371 0.000 1.248 172 A HN 0.717 nan 8.150 nan 0.000 0.442 173 P HA 0.375 nan 4.420 nan 0.000 0.274 173 P C -0.661 176.426 177.300 -0.354 0.000 1.237 173 P CA -0.094 62.728 63.100 -0.463 0.000 0.793 173 P CB 1.106 32.454 31.700 -0.588 0.000 0.977 174 V N 2.416 122.211 119.914 -0.198 0.000 2.680 174 V HA 0.296 4.416 4.120 0.000 0.000 0.309 174 V C -0.598 175.463 176.094 -0.056 0.000 1.052 174 V CA -0.664 61.573 62.300 -0.105 0.000 0.908 174 V CB 1.724 33.502 31.823 -0.074 0.000 1.001 174 V HN 0.473 nan 8.190 nan 0.000 0.431 175 Y N 2.457 122.663 120.300 -0.157 0.000 2.387 175 Y HA 0.638 5.188 4.550 0.000 0.000 0.330 175 Y C 0.324 176.106 175.900 -0.196 0.000 1.133 175 Y CA -0.101 57.882 58.100 -0.195 0.000 1.152 175 Y CB 1.951 40.274 38.460 -0.228 0.000 1.215 175 Y HN 0.587 nan 8.280 nan 0.000 0.466 176 S N 3.587 118.785 115.700 -0.837 0.000 2.596 176 S HA 0.278 4.749 4.470 0.000 0.000 0.318 176 S C -0.231 173.983 174.600 -0.645 0.000 1.097 176 S CA -0.521 57.368 58.200 -0.519 0.000 1.080 176 S CB 0.239 63.246 63.200 -0.323 0.000 0.991 176 S HN 0.917 nan 8.310 nan 0.000 0.471 177 H N 3.212 122.214 119.070 -0.112 0.000 2.529 177 H HA 0.086 4.643 4.556 0.000 0.000 0.277 177 H C 1.693 177.075 175.328 0.090 0.000 0.999 177 H CA 1.239 57.336 56.048 0.082 0.000 1.256 177 H CB 0.234 30.079 29.762 0.139 0.000 1.402 177 H HN 0.533 nan 8.280 nan 0.000 0.566 178 L N 1.025 122.309 121.223 0.102 0.000 2.072 178 L HA -0.048 4.293 4.340 0.000 0.000 0.205 178 L C 1.740 178.647 176.870 0.062 0.000 1.079 178 L CA 1.480 56.376 54.840 0.094 0.000 0.752 178 L CB -0.143 41.937 42.059 0.036 0.000 0.906 178 L HN 0.392 nan 8.230 nan 0.000 0.436 179 I N -5.090 115.461 120.570 -0.031 0.000 3.928 179 I HA 0.151 4.321 4.170 0.000 0.000 0.335 179 I C 0.609 176.667 176.117 -0.100 0.000 1.325 179 I CA -0.471 60.810 61.300 -0.032 0.000 1.107 179 I CB -0.438 37.511 38.000 -0.085 0.000 1.014 179 I HN 0.226 nan 8.210 nan 0.000 0.400 180 Y N 2.245 122.355 120.300 -0.317 0.000 3.396 180 Y HA -0.334 4.216 4.550 0.000 0.000 0.214 180 Y C -0.650 174.993 175.900 -0.428 0.000 1.203 180 Y CA 0.936 58.814 58.100 -0.371 0.000 1.401 180 Y CB -1.640 36.333 38.460 -0.812 0.000 1.409 180 Y HN 0.783 nan 8.280 nan 0.000 0.594 181 D N -1.835 118.154 120.400 -0.685 0.000 2.671 181 D HA 0.426 5.066 4.640 0.000 0.000 0.273 181 D C -1.178 174.728 176.300 -0.656 0.000 1.264 181 D CA 0.127 53.815 54.000 -0.520 0.000 0.788 181 D CB 1.278 41.917 40.800 -0.268 0.000 1.324 181 D HN 0.282 nan 8.370 nan 0.000 0.424 182 V N 1.667 121.426 119.914 -0.259 0.000 2.715 182 V HA 0.402 4.522 4.120 0.000 0.000 0.299 182 V C 0.189 176.173 176.094 -0.183 0.000 1.054 182 V CA -0.271 61.929 62.300 -0.167 0.000 1.077 182 V CB 0.446 32.241 31.823 -0.046 0.000 0.972 182 V HN 0.491 nan 8.190 nan 0.000 0.484 183 I N 8.877 129.344 120.570 -0.172 0.000 2.578 183 I HA 0.147 4.317 4.170 0.000 0.000 0.286 183 I C -0.972 175.086 176.117 -0.099 0.000 1.126 183 I CA -1.117 60.104 61.300 -0.132 0.000 1.380 183 I CB 0.564 38.495 38.000 -0.115 0.000 1.408 183 I HN 0.603 nan 8.210 nan 0.000 0.532 184 P HA -0.231 nan 4.420 nan 0.000 0.222 184 P C 0.348 177.614 177.300 -0.057 0.000 1.159 184 P CA 1.659 64.721 63.100 -0.063 0.000 0.920 184 P CB 0.129 31.798 31.700 -0.052 0.000 0.793 185 D N -2.607 117.761 120.400 -0.054 0.000 2.891 185 D HA 0.192 4.833 4.640 0.000 0.000 0.332 185 D C 1.223 177.494 176.300 -0.049 0.000 1.369 185 D CA 0.067 54.039 54.000 -0.046 0.000 0.827 185 D CB 0.137 40.916 40.800 -0.034 0.000 1.141 185 D HN 0.140 nan 8.370 nan 0.000 0.464 186 G N 0.168 108.929 108.800 -0.064 0.000 2.939 186 G HA2 -0.069 3.891 3.960 0.000 0.000 0.210 186 G HA3 -0.069 3.891 3.960 0.000 0.000 0.210 186 G C 0.571 175.432 174.900 -0.065 0.000 1.160 186 G CA -0.216 44.846 45.100 -0.064 0.000 0.770 186 G HN 0.062 nan 8.290 nan 0.000 0.543 187 D N 1.131 121.486 120.400 -0.075 0.000 2.703 187 D HA 0.160 4.800 4.640 0.000 0.000 0.225 187 D C 0.670 176.946 176.300 -0.040 0.000 1.119 187 D CA 0.903 54.857 54.000 -0.077 0.000 0.845 187 D CB 0.656 41.419 40.800 -0.062 0.000 1.182 187 D HN 0.560 nan 8.370 nan 0.000 0.493 188 K N -0.877 119.505 120.400 -0.030 0.000 2.375 188 K HA 0.572 4.892 4.320 0.000 0.000 0.249 188 K C -0.581 176.044 176.600 0.042 0.000 0.942 188 K CA -0.972 55.318 56.287 0.006 0.000 0.806 188 K CB 1.452 33.956 32.500 0.008 0.000 1.227 188 K HN 0.338 nan 8.250 nan 0.000 0.430 189 T N -0.631 113.955 114.554 0.053 0.000 2.919 189 T HA 0.291 4.641 4.350 0.000 0.000 0.302 189 T C 0.016 174.780 174.700 0.106 0.000 1.031 189 T CA -0.659 61.489 62.100 0.080 0.000 1.127 189 T CB 0.840 69.743 68.868 0.059 0.000 0.952 189 T HN 0.325 nan 8.240 nan 0.000 0.540 190 V N 3.823 123.826 119.914 0.147 0.000 2.407 190 V HA 0.389 4.509 4.120 0.000 0.000 0.291 190 V C 0.241 176.395 176.094 0.100 0.000 1.018 190 V CA -1.025 61.373 62.300 0.164 0.000 0.842 190 V CB 1.548 33.561 31.823 0.316 0.000 0.996 190 V HN 0.915 nan 8.190 nan 0.000 0.426 191 V N 4.943 124.903 119.914 0.077 0.000 2.583 191 V HA 0.209 4.329 4.120 0.000 0.000 0.287 191 V C 0.650 176.767 176.094 0.038 0.000 1.051 191 V CA -0.042 62.288 62.300 0.051 0.000 1.010 191 V CB 1.589 33.443 31.823 0.050 0.000 0.988 191 V HN 1.000 nan 8.190 nan 0.000 0.478 192 Q N 7.372 127.182 119.800 0.017 0.000 2.247 192 Q HA 0.136 4.477 4.340 0.000 0.000 0.288 192 Q C -2.186 173.828 176.000 0.023 0.000 1.079 192 Q CA -0.854 54.950 55.803 0.003 0.000 0.932 192 Q CB 0.885 29.620 28.738 -0.005 0.000 1.133 192 Q HN 0.574 nan 8.270 nan 0.000 0.377 193 P HA 0.235 nan 4.420 nan 0.000 0.289 193 P C -0.575 176.749 177.300 0.040 0.000 1.300 193 P CA -0.392 62.731 63.100 0.039 0.000 0.828 193 P CB 1.020 32.750 31.700 0.050 0.000 1.235 194 D N -0.907 119.517 120.400 0.040 0.000 2.240 194 D HA 0.171 4.811 4.640 0.000 0.000 0.206 194 D C 0.579 176.927 176.300 0.080 0.000 0.963 194 D CA 1.243 55.271 54.000 0.046 0.000 0.863 194 D CB 0.356 41.167 40.800 0.018 0.000 0.973 194 D HN 0.305 nan 8.370 nan 0.000 0.501 195 I N 0.754 121.372 120.570 0.080 0.000 2.619 195 I HA 0.243 4.413 4.170 0.000 0.000 0.292 195 I C -1.350 174.829 176.117 0.103 0.000 1.100 195 I CA -1.047 60.328 61.300 0.125 0.000 1.043 195 I CB 3.075 41.151 38.000 0.126 0.000 1.239 195 I HN -0.252 nan 8.210 nan 0.000 0.420 196 L N 7.429 128.718 121.223 0.110 0.000 2.349 196 L HA 0.629 4.969 4.340 0.000 0.000 0.278 196 L C -1.223 175.712 176.870 0.108 0.000 0.996 196 L CA -0.024 54.875 54.840 0.098 0.000 0.825 196 L CB 1.300 43.403 42.059 0.072 0.000 1.243 196 L HN 0.414 nan 8.230 nan 0.000 0.412 197 I N 5.721 126.359 120.570 0.113 0.000 2.336 197 I HA 0.313 4.483 4.170 0.000 0.000 0.292 197 I C -0.938 175.243 176.117 0.105 0.000 0.991 197 I CA -0.584 60.784 61.300 0.113 0.000 1.227 197 I CB 1.615 39.680 38.000 0.108 0.000 1.366 197 I HN 0.444 nan 8.210 nan 0.000 0.466 198 L N 7.587 128.865 121.223 0.091 0.000 2.294 198 L HA 0.430 4.770 4.340 0.000 0.000 0.283 198 L C -0.361 176.542 176.870 0.055 0.000 1.015 198 L CA -0.045 54.837 54.840 0.070 0.000 0.831 198 L CB 1.045 43.131 42.059 0.045 0.000 1.217 198 L HN 0.511 nan 8.230 nan 0.000 0.420 199 E N 3.742 123.976 120.200 0.056 0.000 2.176 199 E HA 0.737 5.087 4.350 0.000 0.000 0.267 199 E C -0.927 175.695 176.600 0.038 0.000 0.893 199 E CA -0.440 55.990 56.400 0.050 0.000 0.761 199 E CB 1.806 31.547 29.700 0.069 0.000 1.133 199 E HN 0.775 nan 8.360 nan 0.000 0.409 200 G N 2.706 111.511 108.800 0.007 0.000 2.451 200 G HA2 0.164 4.124 3.960 0.000 0.000 0.292 200 G HA3 0.164 4.124 3.960 0.000 0.000 0.292 200 G C 0.183 175.054 174.900 -0.049 0.000 1.427 200 G CA -0.672 44.424 45.100 -0.007 0.000 0.792 200 G HN 0.485 nan 8.290 nan 0.000 0.498 201 L N 0.175 121.373 121.223 -0.042 0.000 2.109 201 L HA 0.032 4.372 4.340 0.000 0.000 0.207 201 L C 2.218 179.003 176.870 -0.143 0.000 1.086 201 L CA 1.471 56.280 54.840 -0.051 0.000 0.760 201 L CB -0.114 41.980 42.059 0.058 0.000 0.910 201 L HN 0.654 nan 8.230 nan 0.000 0.437 202 N N -0.301 118.214 118.700 -0.309 0.000 2.276 202 N HA -0.049 4.691 4.740 0.000 0.000 0.212 202 N C 1.154 176.543 175.510 -0.202 0.000 1.127 202 N CA 0.587 53.459 53.050 -0.296 0.000 0.834 202 N CB -0.410 37.774 38.487 -0.504 0.000 1.014 202 N HN 0.258 nan 8.380 nan 0.000 0.491 203 V N -3.492 116.335 119.914 -0.145 0.000 3.305 203 V HA 0.075 4.195 4.120 0.000 0.000 0.269 203 V C 1.210 177.277 176.094 -0.045 0.000 1.157 203 V CA 0.785 63.035 62.300 -0.083 0.000 1.157 203 V CB -0.558 31.235 31.823 -0.050 0.000 0.772 203 V HN 0.142 nan 8.190 nan 0.000 0.498 204 L N -0.612 120.577 121.223 -0.056 0.000 2.731 204 L HA 0.495 4.835 4.340 0.000 0.000 0.240 204 L C 0.992 177.790 176.870 -0.121 0.000 1.120 204 L CA 0.189 54.997 54.840 -0.053 0.000 0.913 204 L CB -0.370 41.686 42.059 -0.005 0.000 1.213 204 L HN 0.376 nan 8.230 nan 0.000 0.515 205 Q N 0.247 119.948 119.800 -0.164 0.000 2.326 205 Q HA 0.276 4.616 4.340 0.000 0.000 0.314 205 Q C 0.539 176.194 176.000 -0.575 0.000 1.091 205 Q CA 0.846 56.455 55.803 -0.323 0.000 0.974 205 Q CB 0.607 29.186 28.738 -0.265 0.000 1.220 205 Q HN 0.468 nan 8.270 nan 0.000 0.398 206 S N 0.686 115.877 115.700 -0.847 0.000 2.930 206 S HA 0.779 5.250 4.470 0.000 0.000 0.306 206 S C 0.067 174.224 174.600 -0.739 0.000 1.238 206 S CA -0.518 57.135 58.200 -0.912 0.000 1.000 206 S CB 0.152 63.170 63.200 -0.304 0.000 1.342 206 S HN 0.749 nan 8.310 nan 0.000 0.575 215 H N 0.118 118.915 119.070 -0.454 0.000 2.638 215 H HA 0.623 5.179 4.556 0.000 0.000 0.317 215 H C -0.359 174.542 175.328 -0.713 0.000 1.006 215 H CA -0.562 55.255 56.048 -0.384 0.000 1.222 215 H CB 1.196 30.841 29.762 -0.194 0.000 1.419 215 H HN 0.355 nan 8.280 nan 0.000 0.489 216 H N 0.957 120.086 119.070 0.100 0.000 2.960 216 H HA 0.258 4.814 4.556 0.000 0.000 0.338 216 H C -0.516 174.649 175.328 -0.271 0.000 1.261 216 H CA -0.941 55.031 56.048 -0.127 0.000 1.136 216 H CB 2.094 31.691 29.762 -0.275 0.000 1.875 216 H HN 0.258 nan 8.280 nan 0.000 0.550 217 V N 1.949 121.741 119.914 -0.203 0.000 2.465 217 V HA 0.249 4.369 4.120 0.000 0.000 0.279 217 V C -0.490 175.370 176.094 -0.389 0.000 1.045 217 V CA -0.184 62.013 62.300 -0.171 0.000 0.938 217 V CB 0.139 31.952 31.823 -0.017 0.000 0.986 217 V HN 0.393 nan 8.190 nan 0.000 0.467 218 F N 2.190 122.215 119.950 0.124 0.000 2.561 218 F HA 0.428 4.955 4.527 0.000 0.000 0.321 218 F C 0.908 176.819 175.800 0.184 0.000 1.065 218 F CA -0.442 57.622 58.000 0.106 0.000 0.934 218 F CB 1.924 40.958 39.000 0.056 0.000 1.215 218 F HN 0.212 nan 8.300 nan 0.000 0.471 219 V N 1.567 121.667 119.914 0.311 0.000 2.469 219 V HA -0.241 3.879 4.120 0.000 0.000 0.251 219 V C 2.045 178.316 176.094 0.296 0.000 1.064 219 V CA 2.675 65.124 62.300 0.248 0.000 1.066 219 V CB -0.465 31.376 31.823 0.031 0.000 0.667 219 V HN 0.910 nan 8.190 nan 0.000 0.461 220 S N -0.851 114.969 115.700 0.200 0.000 2.493 220 S HA -0.195 4.276 4.470 0.000 0.000 0.243 220 S C 1.434 176.079 174.600 0.075 0.000 0.991 220 S CA 1.444 59.705 58.200 0.102 0.000 0.957 220 S CB -0.576 62.641 63.200 0.029 0.000 0.756 220 S HN 0.733 nan 8.310 nan 0.000 0.521 221 D N 0.281 120.737 120.400 0.093 0.000 2.355 221 D HA 0.133 4.773 4.640 0.000 0.000 0.218 221 D C 0.546 176.647 176.300 -0.332 0.000 1.004 221 D CA 0.538 54.454 54.000 -0.140 0.000 0.880 221 D CB -0.152 40.503 40.800 -0.242 0.000 0.911 221 D HN 0.546 nan 8.370 nan 0.000 0.528 222 F N 0.228 120.161 119.950 -0.029 0.000 2.731 222 F HA 0.102 4.629 4.527 0.000 0.000 0.298 222 F C 1.024 176.777 175.800 -0.078 0.000 1.106 222 F CA -0.196 57.773 58.000 -0.051 0.000 1.329 222 F CB 0.232 39.201 39.000 -0.052 0.000 1.100 222 F HN -0.320 nan 8.300 nan 0.000 0.592 223 V N 1.700 121.659 119.914 0.075 0.000 2.686 223 V HA -0.016 4.104 4.120 0.000 0.000 0.295 223 V C 0.690 176.727 176.094 -0.096 0.000 1.055 223 V CA 0.091 62.383 62.300 -0.013 0.000 1.050 223 V CB 1.009 32.833 31.823 0.000 0.000 0.984 223 V HN 0.204 nan 8.190 nan 0.000 0.482 224 D N 1.853 122.134 120.400 -0.199 0.000 2.323 224 D HA 0.126 4.766 4.640 0.000 0.000 0.218 224 D C -0.061 176.182 176.300 -0.095 0.000 0.973 224 D CA 1.111 54.951 54.000 -0.267 0.000 0.890 224 D CB 0.726 41.073 40.800 -0.754 0.000 1.011 224 D HN 0.421 nan 8.370 nan 0.000 0.499 225 F N 1.031 120.871 119.950 -0.184 0.000 2.581 225 F HA 0.265 4.792 4.527 0.000 0.000 0.311 225 F C -0.974 174.838 175.800 0.019 0.000 1.113 225 F CA -0.843 57.137 58.000 -0.033 0.000 0.935 225 F CB 1.863 40.936 39.000 0.121 0.000 1.232 225 F HN -0.298 nan 8.300 nan 0.000 0.445 226 S N 6.043 121.579 115.700 -0.272 0.000 2.502 226 S HA 0.822 5.292 4.470 0.000 0.000 0.304 226 S C -1.095 173.474 174.600 -0.052 0.000 1.097 226 S CA -0.610 57.549 58.200 -0.068 0.000 1.045 226 S CB 1.479 64.632 63.200 -0.078 0.000 1.019 226 S HN 0.534 nan 8.310 nan 0.000 0.481 227 I N 3.185 123.842 120.570 0.143 0.000 2.433 227 I HA 0.403 4.573 4.170 0.000 0.000 0.292 227 I C -1.193 175.030 176.117 0.177 0.000 1.001 227 I CA -0.816 60.602 61.300 0.197 0.000 1.119 227 I CB 1.776 39.947 38.000 0.284 0.000 1.289 227 I HN 0.828 nan 8.210 nan 0.000 0.438 228 Y N 6.506 126.826 120.300 0.033 0.000 2.345 228 Y HA 0.569 5.119 4.550 0.000 0.000 0.331 228 Y C -0.756 175.157 175.900 0.022 0.000 0.959 228 Y CA -0.860 57.248 58.100 0.015 0.000 1.204 228 Y CB 1.198 39.644 38.460 -0.024 0.000 1.135 228 Y HN 0.247 nan 8.280 nan 0.000 0.477 229 V N 6.152 125.979 119.914 -0.144 0.000 2.455 229 V HA 0.148 4.268 4.120 0.000 0.000 0.273 229 V C -0.360 175.688 176.094 -0.078 0.000 1.045 229 V CA -0.133 62.149 62.300 -0.031 0.000 0.976 229 V CB 1.014 32.837 31.823 0.000 0.000 0.993 229 V HN 0.761 nan 8.190 nan 0.000 0.475 230 D N 3.489 123.971 120.400 0.137 0.000 2.342 230 D HA 0.798 5.438 4.640 0.000 0.000 0.243 230 D C -0.541 175.832 176.300 0.122 0.000 1.019 230 D CA -0.118 54.008 54.000 0.211 0.000 0.864 230 D CB 2.010 42.985 40.800 0.292 0.000 1.315 230 D HN 0.878 nan 8.370 nan 0.000 0.468 231 A N 2.905 125.772 122.820 0.078 0.000 2.577 231 A HA 0.595 4.915 4.320 0.000 0.000 0.297 231 A C -2.803 174.728 177.584 -0.088 0.000 1.060 231 A CA -1.293 50.715 52.037 -0.050 0.000 0.697 231 A CB 1.119 20.022 19.000 -0.161 0.000 1.281 231 A HN 0.466 nan 8.150 nan 0.000 0.402 232 P HA 0.106 nan 4.420 nan 0.000 0.267 232 P C 0.729 177.976 177.300 -0.089 0.000 1.200 232 P CA 0.142 63.188 63.100 -0.091 0.000 0.772 232 P CB 0.504 32.138 31.700 -0.109 0.000 0.855 233 E N 2.086 122.312 120.200 0.043 0.000 2.086 233 E HA -0.296 4.054 4.350 0.000 0.000 0.200 233 E C 1.329 177.971 176.600 0.069 0.000 1.012 233 E CA 1.831 58.343 56.400 0.187 0.000 0.812 233 E CB -0.438 29.461 29.700 0.332 0.000 0.743 233 E HN 0.652 nan 8.360 nan 0.000 0.453 234 D N 1.433 121.812 120.400 -0.035 0.000 2.117 234 D HA -0.188 4.452 4.640 0.000 0.000 0.197 234 D C 2.131 178.256 176.300 -0.293 0.000 0.987 234 D CA 0.963 54.890 54.000 -0.121 0.000 0.829 234 D CB -0.605 40.135 40.800 -0.099 0.000 0.961 234 D HN 0.251 nan 8.370 nan 0.000 0.460 235 L N -0.144 120.814 121.223 -0.441 0.000 2.056 235 L HA -0.074 4.266 4.340 0.000 0.000 0.207 235 L C 2.887 179.094 176.870 -1.106 0.000 1.078 235 L CA 0.624 54.947 54.840 -0.861 0.000 0.749 235 L CB -0.357 41.032 42.059 -1.116 0.000 0.901 235 L HN 0.013 nan 8.230 nan 0.000 0.433 236 L N -0.425 120.337 121.223 -0.767 0.000 2.079 236 L HA -0.272 4.068 4.340 0.000 0.000 0.210 236 L C 2.683 179.069 176.870 -0.806 0.000 1.081 236 L CA 1.347 55.846 54.840 -0.570 0.000 0.752 236 L CB -0.445 41.493 42.059 -0.201 0.000 0.896 236 L HN 0.395 nan 8.230 nan 0.000 0.433 237 Q N 0.113 119.420 119.800 -0.821 0.000 2.020 237 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 237 Q C 2.202 177.876 176.000 -0.544 0.000 0.982 237 Q CA 2.756 57.911 55.803 -1.079 0.000 0.838 237 Q CB -0.214 28.204 28.738 -0.534 0.000 0.899 237 Q HN 0.510 nan 8.270 nan 0.000 0.423 238 T N -2.144 112.207 114.554 -0.338 0.000 2.833 238 T HA -0.156 4.194 4.350 0.000 0.000 0.269 238 T C 1.358 176.079 174.700 0.036 0.000 1.054 238 T CA 1.103 63.123 62.100 -0.135 0.000 1.135 238 T CB -0.552 68.264 68.868 -0.087 0.000 0.869 238 T HN 0.479 nan 8.240 nan 0.000 0.466 239 W N 0.646 121.837 121.300 -0.182 0.000 2.363 239 W HA 0.104 4.765 4.660 0.000 0.000 0.296 239 W C 2.271 178.711 176.519 -0.132 0.000 1.212 239 W CA -0.262 57.012 57.345 -0.119 0.000 1.260 239 W CB -1.495 27.896 29.460 -0.115 0.000 1.131 239 W HN 0.399 nan 8.180 nan 0.000 0.530 240 Y N 0.464 120.706 120.300 -0.098 0.000 2.163 240 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 240 Y C 2.339 178.205 175.900 -0.056 0.000 1.136 240 Y CA 2.131 60.164 58.100 -0.112 0.000 1.147 240 Y CB -0.621 37.657 38.460 -0.303 0.000 0.987 240 Y HN -0.196 nan 8.280 nan 0.000 0.509 241 I N 0.248 120.832 120.570 0.023 0.000 2.179 241 I HA -0.346 3.824 4.170 0.000 0.000 0.242 241 I C 1.943 178.035 176.117 -0.041 0.000 1.088 241 I CA 1.419 62.708 61.300 -0.018 0.000 1.357 241 I CB -0.587 37.402 38.000 -0.019 0.000 1.051 241 I HN 0.281 nan 8.210 nan 0.000 0.409 242 N N 0.895 119.571 118.700 -0.040 0.000 2.104 242 N HA -0.220 4.520 4.740 0.000 0.000 0.190 242 N C 1.891 177.286 175.510 -0.192 0.000 1.024 242 N CA 1.258 54.268 53.050 -0.066 0.000 0.853 242 N CB -0.513 37.965 38.487 -0.015 0.000 1.008 242 N HN 0.333 nan 8.380 nan 0.000 0.424 243 R N -0.154 120.173 120.500 -0.288 0.000 2.081 243 R HA -0.103 4.237 4.340 0.000 0.000 0.235 243 R C 2.141 177.886 176.300 -0.925 0.000 1.131 243 R CA 0.957 56.699 56.100 -0.597 0.000 0.960 243 R CB -0.463 29.493 30.300 -0.573 0.000 0.856 243 R HN 0.181 nan 8.270 nan 0.000 0.436 244 F N 1.280 120.765 119.950 -0.775 0.000 2.095 244 F HA -0.199 4.329 4.527 0.000 0.000 0.298 244 F C 1.812 177.404 175.800 -0.348 0.000 1.104 244 F CA 1.576 59.256 58.000 -0.534 0.000 1.232 244 F CB -0.164 38.656 39.000 -0.300 0.000 0.987 244 F HN 0.002 nan 8.300 nan 0.000 0.475 245 L N -0.109 121.085 121.223 -0.048 0.000 2.131 245 L HA -0.236 4.104 4.340 0.000 0.000 0.210 245 L C 2.297 179.055 176.870 -0.186 0.000 1.092 245 L CA 1.492 56.303 54.840 -0.048 0.000 0.759 245 L CB -0.596 41.461 42.059 -0.002 0.000 0.903 245 L HN 0.119 nan 8.230 nan 0.000 0.435 246 K N -0.550 119.660 120.400 -0.317 0.000 2.167 246 K HA -0.052 4.268 4.320 0.000 0.000 0.203 246 K C 1.989 178.421 176.600 -0.281 0.000 1.052 246 K CA 1.028 57.143 56.287 -0.287 0.000 0.956 246 K CB -0.067 32.237 32.500 -0.328 0.000 0.735 246 K HN 0.169 nan 8.250 nan 0.000 0.451 247 F N 0.717 120.346 119.950 -0.536 0.000 2.186 247 F HA -0.142 4.385 4.527 0.000 0.000 0.299 247 F C 2.518 177.788 175.800 -0.884 0.000 1.090 247 F CA 0.414 57.859 58.000 -0.926 0.000 1.307 247 F CB 0.006 37.976 39.000 -1.716 0.000 1.019 247 F HN -0.013 nan 8.300 nan 0.000 0.489 248 R N 0.779 121.024 120.500 -0.425 0.000 2.127 248 R HA -0.170 4.170 4.340 0.000 0.000 0.238 248 R C 1.626 177.938 176.300 0.021 0.000 1.134 248 R CA 1.588 57.667 56.100 -0.034 0.000 0.975 248 R CB -0.149 30.159 30.300 0.014 0.000 0.865 248 R HN 0.388 nan 8.270 nan 0.000 0.447 249 E N -1.857 118.317 120.200 -0.044 0.000 2.442 249 E HA 0.045 4.395 4.350 0.000 0.000 0.195 249 E C 1.057 177.660 176.600 0.004 0.000 1.030 249 E CA 0.509 56.904 56.400 -0.009 0.000 0.869 249 E CB 0.742 30.422 29.700 -0.032 0.000 0.857 249 E HN 0.431 nan 8.360 nan 0.000 0.505 250 G N 0.848 109.641 108.800 -0.012 0.000 2.665 250 G HA2 0.277 4.237 3.960 0.000 0.000 0.204 250 G HA3 0.277 4.237 3.960 0.000 0.000 0.204 250 G C 1.353 176.277 174.900 0.039 0.000 1.883 250 G CA 0.212 45.319 45.100 0.012 0.000 0.734 250 G HN 0.157 nan 8.290 nan 0.000 0.811 251 A N 0.229 123.050 122.820 0.001 0.000 1.940 251 A HA -0.080 4.240 4.320 0.000 0.000 0.221 251 A C 2.141 179.878 177.584 0.253 0.000 1.190 251 A CA 2.191 54.252 52.037 0.041 0.000 0.647 251 A CB -0.767 18.166 19.000 -0.113 0.000 0.821 251 A HN 0.332 nan 8.150 nan 0.000 0.457 252 F N 0.727 120.728 119.950 0.085 0.000 2.502 252 F HA -0.054 4.473 4.527 0.000 0.000 0.298 252 F C 2.748 178.682 175.800 0.223 0.000 1.111 252 F CA 1.214 59.297 58.000 0.138 0.000 1.445 252 F CB -1.556 37.507 39.000 0.104 0.000 1.081 252 F HN 0.443 nan 8.300 nan 0.000 0.558 253 T N -2.842 111.916 114.554 0.340 0.000 3.113 253 T HA -0.109 4.241 4.350 0.000 0.000 0.263 253 T C 0.689 175.504 174.700 0.190 0.000 1.143 253 T CA 0.177 62.453 62.100 0.293 0.000 1.090 253 T CB -0.412 68.555 68.868 0.165 0.000 0.922 253 T HN 0.006 nan 8.240 nan 0.000 0.521 254 D N 2.620 123.086 120.400 0.110 0.000 2.343 254 D HA 0.183 4.824 4.640 0.000 0.000 0.255 254 D C -1.726 174.368 176.300 -0.343 0.000 1.187 254 D CA -2.444 51.522 54.000 -0.058 0.000 0.875 254 D CB 1.826 42.626 40.800 -0.001 0.000 1.136 254 D HN 0.033 nan 8.370 nan 0.000 0.469 255 P HA -0.086 nan 4.420 nan 0.000 0.220 255 P C 0.228 177.274 177.300 -0.424 0.000 1.144 255 P CA 0.897 63.475 63.100 -0.870 0.000 0.800 255 P CB 0.373 31.825 31.700 -0.415 0.000 0.772 256 D N -1.967 118.294 120.400 -0.232 0.000 2.339 256 D HA 0.018 4.658 4.640 0.000 0.000 0.217 256 D C 0.470 176.724 176.300 -0.078 0.000 1.050 256 D CA 0.277 54.201 54.000 -0.126 0.000 0.856 256 D CB -0.302 40.448 40.800 -0.083 0.000 0.922 256 D HN 0.010 nan 8.370 nan 0.000 0.518 257 S N -0.347 115.318 115.700 -0.059 0.000 2.549 257 S HA -0.079 4.391 4.470 0.000 0.000 0.283 257 S C 1.141 175.712 174.600 -0.048 0.000 1.320 257 S CA -0.494 57.727 58.200 0.034 0.000 1.058 257 S CB 0.350 63.645 63.200 0.158 0.000 0.882 257 S HN 0.284 nan 8.310 nan 0.000 0.498 258 Y N 4.452 124.597 120.300 -0.258 0.000 2.403 258 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 258 Y C 0.606 175.983 175.900 -0.872 0.000 1.143 258 Y CA 1.531 59.294 58.100 -0.561 0.000 1.257 258 Y CB -0.015 38.017 38.460 -0.713 0.000 0.984 258 Y HN 0.787 nan 8.280 nan 0.000 0.550 259 F N -1.681 118.102 119.950 -0.278 0.000 2.772 259 F HA 0.168 4.695 4.527 0.000 0.000 0.302 259 F C 1.926 177.334 175.800 -0.653 0.000 1.136 259 F CA -0.187 57.346 58.000 -0.778 0.000 1.322 259 F CB -0.524 37.735 39.000 -1.236 0.000 0.967 259 F HN 0.143 nan 8.300 nan 0.000 0.513 260 H N 1.125 120.030 119.070 -0.276 0.000 2.353 260 H HA -0.184 4.372 4.556 0.000 0.000 0.298 260 H C 1.519 176.792 175.328 -0.091 0.000 1.103 260 H CA 1.792 57.770 56.048 -0.116 0.000 1.293 260 H CB 0.289 30.000 29.762 -0.085 0.000 1.372 260 H HN 0.235 nan 8.280 nan 0.000 0.501 261 N N 0.476 119.036 118.700 -0.233 0.000 2.334 261 N HA -0.197 4.543 4.740 0.000 0.000 0.187 261 N C 1.541 177.066 175.510 0.024 0.000 1.016 261 N CA 1.109 54.054 53.050 -0.175 0.000 0.879 261 N CB -0.596 37.809 38.487 -0.137 0.000 0.965 261 N HN 0.632 nan 8.380 nan 0.000 0.438 262 Y N 0.644 120.870 120.300 -0.124 0.000 2.509 262 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 262 Y C 2.368 178.299 175.900 0.052 0.000 1.133 262 Y CA -0.018 58.061 58.100 -0.036 0.000 1.283 262 Y CB 0.114 38.437 38.460 -0.228 0.000 1.001 262 Y HN 0.084 nan 8.280 nan 0.000 0.555 263 A N 0.418 123.336 122.820 0.163 0.000 1.968 263 A HA -0.158 4.162 4.320 0.000 0.000 0.217 263 A C 1.900 179.521 177.584 0.062 0.000 1.169 263 A CA 1.265 53.389 52.037 0.144 0.000 0.638 263 A CB -0.248 18.808 19.000 0.095 0.000 0.812 263 A HN 0.221 nan 8.150 nan 0.000 0.446 264 K N -0.286 120.116 120.400 0.003 0.000 2.365 264 K HA 0.239 4.559 4.320 0.000 0.000 0.197 264 K C 0.296 176.926 176.600 0.050 0.000 1.042 264 K CA 0.002 56.289 56.287 0.001 0.000 0.987 264 K CB -0.273 32.198 32.500 -0.047 0.000 0.779 264 K HN 0.467 nan 8.250 nan 0.000 0.484 265 L N 1.196 122.477 121.223 0.096 0.000 2.483 265 L HA -0.003 4.337 4.340 0.000 0.000 0.276 265 L C 1.067 177.984 176.870 0.079 0.000 1.213 265 L CA -0.098 54.800 54.840 0.097 0.000 0.843 265 L CB 0.247 42.385 42.059 0.131 0.000 1.107 265 L HN 0.102 nan 8.230 nan 0.000 0.487 266 T N 0.837 115.427 114.554 0.059 0.000 2.701 266 T HA -0.013 4.338 4.350 0.000 0.000 0.303 266 T C 1.123 175.858 174.700 0.058 0.000 1.030 266 T CA -0.116 62.013 62.100 0.048 0.000 1.010 266 T CB 0.784 69.673 68.868 0.034 0.000 1.007 266 T HN 0.742 nan 8.240 nan 0.000 0.532 267 K N 0.316 120.745 120.400 0.048 0.000 2.147 267 K HA -0.076 4.244 4.320 0.000 0.000 0.205 267 K C 1.899 178.526 176.600 0.044 0.000 1.049 267 K CA 1.232 57.550 56.287 0.051 0.000 0.936 267 K CB 0.033 32.554 32.500 0.035 0.000 0.722 267 K HN 0.467 nan 8.250 nan 0.000 0.446 268 E N 0.658 120.876 120.200 0.029 0.000 2.216 268 E HA -0.112 4.238 4.350 0.000 0.000 0.192 268 E C 1.589 178.196 176.600 0.012 0.000 0.988 268 E CA 0.913 57.322 56.400 0.016 0.000 0.834 268 E CB 0.225 29.931 29.700 0.010 0.000 0.772 268 E HN 0.385 nan 8.360 nan 0.000 0.479 269 E N 0.371 120.585 120.200 0.023 0.000 2.107 269 E HA -0.047 4.303 4.350 0.000 0.000 0.191 269 E C 1.934 178.538 176.600 0.008 0.000 0.982 269 E CA 0.875 57.285 56.400 0.016 0.000 0.809 269 E CB 0.006 29.725 29.700 0.033 0.000 0.756 269 E HN 0.188 nan 8.360 nan 0.000 0.459 270 A N 0.939 123.797 122.820 0.063 0.000 1.877 270 A HA -0.196 4.124 4.320 0.000 0.000 0.216 270 A C 2.157 179.728 177.584 -0.021 0.000 1.186 270 A CA 1.198 53.323 52.037 0.146 0.000 0.620 270 A CB -0.652 18.518 19.000 0.284 0.000 0.822 270 A HN 0.187 nan 8.150 nan 0.000 0.443 271 I N -0.760 119.804 120.570 -0.010 0.000 2.226 271 I HA -0.271 3.899 4.170 0.000 0.000 0.245 271 I C 2.604 178.657 176.117 -0.108 0.000 1.100 271 I CA 1.618 62.882 61.300 -0.059 0.000 1.374 271 I CB -0.307 37.680 38.000 -0.022 0.000 1.057 271 I HN 0.325 nan 8.210 nan 0.000 0.413 272 K N 0.413 120.764 120.400 -0.082 0.000 2.026 272 K HA -0.159 4.161 4.320 0.000 0.000 0.208 272 K C 2.152 178.678 176.600 -0.124 0.000 1.048 272 K CA 1.973 58.213 56.287 -0.078 0.000 0.929 272 K CB -0.142 32.330 32.500 -0.046 0.000 0.713 272 K HN 0.276 nan 8.250 nan 0.000 0.439 273 T N 1.394 115.837 114.554 -0.186 0.000 2.746 273 T HA -0.073 4.277 4.350 0.000 0.000 0.267 273 T C 1.052 175.504 174.700 -0.413 0.000 1.039 273 T CA 0.980 62.916 62.100 -0.274 0.000 1.142 273 T CB -0.196 68.444 68.868 -0.379 0.000 0.866 273 T HN 0.354 nan 8.240 nan 0.000 0.444 277 L N 0.288 121.532 121.223 0.035 0.000 2.109 277 L HA 0.244 4.584 4.340 0.000 0.000 0.207 277 L C 2.443 179.319 176.870 0.010 0.000 1.086 277 L CA 1.700 56.592 54.840 0.087 0.000 0.760 277 L CB -0.290 41.883 42.059 0.191 0.000 0.910 277 L HN 0.525 nan 8.230 nan 0.000 0.437 278 W N 1.267 122.391 121.300 -0.294 0.000 2.408 278 W HA -0.185 4.475 4.660 0.000 0.000 0.311 278 W C 2.238 178.692 176.519 -0.108 0.000 1.190 278 W CA 1.171 58.262 57.345 -0.423 0.000 1.321 278 W CB -0.048 29.132 29.460 -0.466 0.000 1.143 278 W HN 0.001 nan 8.180 nan 0.000 0.501 279 K N 0.311 120.621 120.400 -0.150 0.000 2.063 279 K HA -0.204 4.117 4.320 0.000 0.000 0.208 279 K C 1.816 178.373 176.600 -0.071 0.000 1.048 279 K CA 2.170 58.312 56.287 -0.242 0.000 0.928 279 K CB -0.270 32.121 32.500 -0.181 0.000 0.713 279 K HN 0.256 nan 8.250 nan 0.000 0.442 280 E N -0.381 119.805 120.200 -0.024 0.000 2.385 280 E HA 0.001 4.351 4.350 0.000 0.000 0.194 280 E C 1.587 178.226 176.600 0.065 0.000 1.013 280 E CA 0.608 57.030 56.400 0.037 0.000 0.866 280 E CB 0.377 30.099 29.700 0.036 0.000 0.832 280 E HN 0.339 nan 8.360 nan 0.000 0.500 281 I N 0.196 120.791 120.570 0.043 0.000 3.809 281 I HA -0.021 4.149 4.170 0.000 0.000 0.245 281 I C 1.629 177.811 176.117 0.108 0.000 1.119 281 I CA -0.167 61.215 61.300 0.137 0.000 1.597 281 I CB -0.206 37.896 38.000 0.170 0.000 1.605 281 I HN -0.103 nan 8.210 nan 0.000 0.441 282 N N 0.728 119.379 118.700 -0.082 0.000 2.223 282 N HA -0.213 4.527 4.740 0.000 0.000 0.185 282 N C 1.529 176.661 175.510 -0.631 0.000 1.016 282 N CA 1.411 54.313 53.050 -0.247 0.000 0.863 282 N CB -0.218 38.194 38.487 -0.124 0.000 0.983 282 N HN 0.444 nan 8.380 nan 0.000 0.429 283 W N 2.214 122.839 121.300 -1.125 0.000 2.381 283 W HA 0.067 4.727 4.660 0.000 0.000 0.301 283 W C 2.031 178.266 176.519 -0.473 0.000 1.205 283 W CA 0.609 57.316 57.345 -1.063 0.000 1.285 283 W CB -0.433 28.399 29.460 -1.046 0.000 1.133 283 W HN -0.087 nan 8.180 nan 0.000 0.521 284 L N 0.704 121.798 121.223 -0.215 0.000 1.971 284 L HA -0.324 4.016 4.340 0.000 0.000 0.215 284 L C 2.393 179.049 176.870 -0.355 0.000 1.072 284 L CA 2.257 56.986 54.840 -0.185 0.000 0.758 284 L CB -1.555 40.627 42.059 0.204 0.000 0.889 284 L HN 0.098 nan 8.230 nan 0.000 0.433 285 N N 0.460 118.871 118.700 -0.482 0.000 2.060 285 N HA -0.238 4.503 4.740 0.000 0.000 0.195 285 N C 1.888 177.093 175.510 -0.508 0.000 1.028 285 N CA 1.332 53.855 53.050 -0.878 0.000 0.861 285 N CB -0.395 37.588 38.487 -0.840 0.000 1.029 285 N HN 0.231 nan 8.380 nan 0.000 0.428 286 L N 0.946 121.910 121.223 -0.432 0.000 1.944 286 L HA -0.269 4.071 4.340 0.000 0.000 0.218 286 L C 2.156 178.818 176.870 -0.348 0.000 1.075 286 L CA 1.851 56.495 54.840 -0.326 0.000 0.767 286 L CB -0.480 41.372 42.059 -0.345 0.000 0.890 286 L HN 0.284 nan 8.230 nan 0.000 0.434 287 K N -0.579 119.501 120.400 -0.533 0.000 2.009 287 K HA -0.249 4.071 4.320 0.000 0.000 0.210 287 K C 1.984 178.391 176.600 -0.323 0.000 1.049 287 K CA 1.885 57.885 56.287 -0.478 0.000 0.929 287 K CB -0.321 31.736 32.500 -0.737 0.000 0.714 287 K HN 0.546 nan 8.250 nan 0.000 0.440 288 Q N 0.234 119.844 119.800 -0.318 0.000 2.016 288 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 288 Q C 1.612 177.500 176.000 -0.186 0.000 0.978 288 Q CA 1.353 57.028 55.803 -0.213 0.000 0.833 288 Q CB 0.029 28.671 28.738 -0.160 0.000 0.895 288 Q HN 0.421 nan 8.270 nan 0.000 0.427 289 N N -0.992 117.566 118.700 -0.237 0.000 2.273 289 N HA 0.154 4.894 4.740 0.000 0.000 0.192 289 N C 1.486 176.911 175.510 -0.143 0.000 1.132 289 N CA 0.342 53.281 53.050 -0.185 0.000 0.887 289 N CB 0.896 39.256 38.487 -0.213 0.000 1.048 289 N HN 0.190 nan 8.380 nan 0.000 0.490 290 I N 0.506 120.993 120.570 -0.138 0.000 2.681 290 I HA -0.056 4.114 4.170 0.000 0.000 0.247 290 I C 1.958 178.104 176.117 0.049 0.000 1.091 290 I CA 0.125 61.410 61.300 -0.024 0.000 1.442 290 I CB 0.002 37.990 38.000 -0.021 0.000 1.219 290 I HN -0.087 nan 8.210 nan 0.000 0.451 291 L N 1.832 123.047 121.223 -0.012 0.000 1.997 291 L HA -0.171 4.169 4.340 0.000 0.000 0.216 291 L C -0.253 176.552 176.870 -0.108 0.000 1.074 291 L CA 2.666 57.482 54.840 -0.040 0.000 0.763 291 L CB -2.441 39.562 42.059 -0.092 0.000 0.890 291 L HN 0.086 nan 8.230 nan 0.000 0.434 292 P HA -0.149 nan 4.420 nan 0.000 0.217 292 P C 1.580 178.810 177.300 -0.116 0.000 1.148 292 P CA 2.052 65.085 63.100 -0.111 0.000 0.834 292 P CB -0.259 31.378 31.700 -0.105 0.000 0.783 293 T N -3.753 110.743 114.554 -0.096 0.000 3.067 293 T HA -0.010 4.340 4.350 0.000 0.000 0.261 293 T C 1.834 176.430 174.700 -0.174 0.000 1.110 293 T CA 0.246 62.294 62.100 -0.087 0.000 1.113 293 T CB -0.528 68.332 68.868 -0.012 0.000 0.917 293 T HN 0.022 nan 8.240 nan 0.000 0.499 294 R N 1.560 121.824 120.500 -0.394 0.000 2.112 294 R HA -0.175 4.165 4.340 0.000 0.000 0.242 294 R C 1.638 177.638 176.300 -0.499 0.000 1.137 294 R CA 2.025 57.567 56.100 -0.930 0.000 0.944 294 R CB -0.404 29.276 30.300 -1.033 0.000 0.857 294 R HN 0.306 nan 8.270 nan 0.000 0.435 295 E N -0.224 119.814 120.200 -0.270 0.000 2.438 295 E HA -0.001 4.350 4.350 0.000 0.000 0.192 295 E C 0.783 177.445 176.600 0.103 0.000 1.110 295 E CA 0.313 56.684 56.400 -0.048 0.000 0.893 295 E CB 0.241 29.934 29.700 -0.012 0.000 0.990 295 E HN 0.314 nan 8.360 nan 0.000 0.490 296 R N -0.833 119.671 120.500 0.007 0.000 2.373 296 R HA 0.348 4.689 4.340 0.000 0.000 0.221 296 R C 0.507 176.809 176.300 0.004 0.000 0.893 296 R CA 0.129 56.227 56.100 -0.004 0.000 1.049 296 R CB 0.652 30.920 30.300 -0.052 0.000 1.119 296 R HN -0.002 nan 8.270 nan 0.000 0.535 297 A N 0.939 123.782 122.820 0.039 0.000 2.386 297 A HA 0.187 4.508 4.320 0.000 0.000 0.248 297 A C 1.082 178.670 177.584 0.006 0.000 1.082 297 A CA -0.190 51.854 52.037 0.012 0.000 0.789 297 A CB 0.575 19.609 19.000 0.058 0.000 1.025 297 A HN 0.182 nan 8.150 nan 0.000 0.490 298 S N 0.053 115.612 115.700 -0.235 0.000 2.406 298 S HA 0.062 4.532 4.470 0.000 0.000 0.228 298 S C 0.317 174.833 174.600 -0.140 0.000 1.020 298 S CA 1.039 58.997 58.200 -0.404 0.000 0.965 298 S CB -0.372 62.104 63.200 -1.208 0.000 0.798 298 S HN 0.625 nan 8.310 nan 0.000 0.488 299 L N 0.280 121.464 121.223 -0.066 0.000 2.445 299 L HA 0.601 4.941 4.340 0.000 0.000 0.262 299 L C -1.912 175.016 176.870 0.096 0.000 0.974 299 L CA -0.520 54.406 54.840 0.143 0.000 0.822 299 L CB 1.816 44.072 42.059 0.327 0.000 1.339 299 L HN 0.031 nan 8.230 nan 0.000 0.409 300 I N 5.159 125.739 120.570 0.017 0.000 2.466 300 I HA 0.427 4.597 4.170 0.000 0.000 0.289 300 I C -1.152 174.930 176.117 -0.058 0.000 1.026 300 I CA -0.495 60.795 61.300 -0.016 0.000 1.078 300 I CB 1.824 39.707 38.000 -0.196 0.000 1.249 300 I HN 0.383 nan 8.210 nan 0.000 0.429 301 L N 5.940 127.163 121.223 -0.000 0.000 2.298 301 L HA 0.493 4.833 4.340 0.000 0.000 0.284 301 L C -0.318 176.555 176.870 0.004 0.000 1.013 301 L CA -0.378 54.423 54.840 -0.066 0.000 0.824 301 L CB 1.638 43.658 42.059 -0.065 0.000 1.221 301 L HN 0.519 nan 8.230 nan 0.000 0.418 302 T N 2.663 117.203 114.554 -0.024 0.000 2.749 302 T HA 0.409 4.759 4.350 0.000 0.000 0.287 302 T C -0.107 174.614 174.700 0.035 0.000 0.970 302 T CA -0.693 61.417 62.100 0.016 0.000 0.980 302 T CB 1.088 69.949 68.868 -0.012 0.000 0.924 302 T HN 0.394 nan 8.240 nan 0.000 0.456 303 K N 1.721 122.175 120.400 0.091 0.000 2.123 303 K HA 0.675 4.995 4.320 0.000 0.000 0.248 303 K C 0.375 177.059 176.600 0.141 0.000 0.969 303 K CA -0.815 55.560 56.287 0.145 0.000 0.882 303 K CB 1.268 33.926 32.500 0.264 0.000 1.080 303 K HN 0.631 nan 8.250 nan 0.000 0.441 304 S N 0.147 115.939 115.700 0.153 0.000 2.623 304 S HA 0.378 4.849 4.470 0.000 0.000 0.287 304 S C 1.217 175.948 174.600 0.219 0.000 1.123 304 S CA -0.487 57.785 58.200 0.119 0.000 1.016 304 S CB 0.711 63.962 63.200 0.085 0.000 1.233 304 S HN 0.632 nan 8.310 nan 0.000 0.512 305 A N 1.575 124.489 122.820 0.157 0.000 2.019 305 A HA -0.105 4.215 4.320 0.000 0.000 0.219 305 A C 1.671 179.445 177.584 0.318 0.000 1.164 305 A CA 1.387 53.559 52.037 0.226 0.000 0.644 305 A CB -1.142 17.930 19.000 0.119 0.000 0.805 305 A HN 0.837 nan 8.150 nan 0.000 0.449 306 N N -1.633 117.207 118.700 0.233 0.000 2.370 306 N HA -0.052 4.688 4.740 0.000 0.000 0.198 306 N C -0.246 175.424 175.510 0.266 0.000 1.156 306 N CA 0.515 53.699 53.050 0.224 0.000 0.839 306 N CB -0.394 38.170 38.487 0.129 0.000 0.989 306 N HN 0.650 nan 8.380 nan 0.000 0.468 307 H N -1.469 117.650 119.070 0.081 0.000 3.211 307 H HA -0.152 4.404 4.556 0.000 0.000 0.240 307 H C 0.191 175.523 175.328 0.007 0.000 1.148 307 H CA 0.739 56.728 56.048 -0.098 0.000 1.160 307 H CB -1.501 28.041 29.762 -0.368 0.000 1.232 307 H HN 0.566 nan 8.280 nan 0.000 0.321 308 A N 0.995 123.905 122.820 0.150 0.000 2.303 308 A HA 0.550 4.870 4.320 0.000 0.000 0.317 308 A C 0.535 178.172 177.584 0.088 0.000 1.149 308 A CA -0.354 51.747 52.037 0.107 0.000 0.822 308 A CB 1.271 20.322 19.000 0.085 0.000 1.131 308 A HN 0.087 nan 8.150 nan 0.000 0.493 309 V N 2.971 122.915 119.914 0.050 0.000 2.415 309 V HA 0.117 4.237 4.120 0.000 0.000 0.267 309 V C 0.533 176.629 176.094 0.002 0.000 1.042 309 V CA 0.253 62.556 62.300 0.004 0.000 1.000 309 V CB 0.480 32.252 31.823 -0.085 0.000 1.015 309 V HN 0.973 nan 8.190 nan 0.000 0.478 310 E N 3.343 123.552 120.200 0.014 0.000 2.481 310 E HA 0.189 4.539 4.350 0.000 0.000 0.198 310 E C 0.446 177.054 176.600 0.015 0.000 1.027 310 E CA 0.160 56.574 56.400 0.024 0.000 0.900 310 E CB 0.946 30.666 29.700 0.034 0.000 0.993 310 E HN 0.822 nan 8.360 nan 0.000 0.482 311 E N 0.168 120.356 120.200 -0.020 0.000 2.354 311 E HA 0.333 4.683 4.350 0.000 0.000 0.283 311 E C -1.607 174.933 176.600 -0.101 0.000 0.938 311 E CA -0.393 55.993 56.400 -0.024 0.000 0.777 311 E CB 2.079 31.773 29.700 -0.011 0.000 1.222 311 E HN -0.227 nan 8.360 nan 0.000 0.423 312 V N 3.506 123.359 119.914 -0.101 0.000 2.656 312 V HA 0.586 4.706 4.120 0.000 0.000 0.307 312 V C -0.492 175.611 176.094 0.015 0.000 1.051 312 V CA -0.808 61.345 62.300 -0.244 0.000 0.893 312 V CB 1.866 33.192 31.823 -0.828 0.000 0.999 312 V HN 0.615 nan 8.190 nan 0.000 0.426 313 R N 2.893 123.376 120.500 -0.029 0.000 2.409 313 R HA 0.667 5.007 4.340 0.000 0.000 0.313 313 R C -1.414 175.041 176.300 0.258 0.000 0.953 313 R CA -0.504 55.648 56.100 0.087 0.000 0.849 313 R CB 1.605 31.795 30.300 -0.184 0.000 1.171 313 R HN 0.606 nan 8.270 nan 0.000 0.458 314 L N 3.384 124.896 121.223 0.481 0.000 2.296 314 L HA 0.494 4.834 4.340 0.000 0.000 0.286 314 L C -0.360 176.767 176.870 0.428 0.000 1.023 314 L CA -0.487 54.658 54.840 0.508 0.000 0.812 314 L CB 1.310 43.743 42.059 0.624 0.000 1.223 314 L HN 0.533 nan 8.230 nan 0.000 0.421 315 R N 5.301 125.935 120.500 0.224 0.000 2.351 315 R HA 0.215 4.556 4.340 0.000 0.000 0.318 315 R C -0.001 176.269 176.300 -0.049 0.000 1.055 315 R CA -0.328 55.596 56.100 -0.292 0.000 0.968 315 R CB 0.341 30.339 30.300 -0.504 0.000 0.974 315 R HN 0.709 nan 8.270 nan 0.000 0.439 316 K N 0.000 120.370 120.400 -0.049 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.309 56.287 0.037 0.000 0.838 316 K CB 0.000 32.514 32.500 0.024 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543