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 2hj9_1_B DATA FIRST_RESID 27 DATA SEQUENCE GYWGYQEFLD EFPEQRNLTN ALSEAVRAQP VPLSKPTQRP IKISVVYPGQ DATA SEQUENCE QVSDYWVRNI ASFEKRLYKL NINYQLNQVF TRXXXXXXXX XXSLMEALKS DATA SEQUENCE KSDYLIFTLD TTRHRKFVEH VLDSTNTKLI LQNITTPVRE WDKHQPFLYV DATA SEQUENCE GFDHAEGSRE LATEFGKFFP KHTYYSVLYF SEGYISDVRG DTFIHQVNRD DATA SEQUENCE NNFELQSAYY TKATKQSGYD AAKASLAKHP DVDFIYACST DVALGAVDAL DATA SEQUENCE AELGREDIMI NGWGGGSAEL DAIQKGDLDI TVMRMNDDTG IAMAEAIKWD DATA SEQUENCE LEDKPVPTVY SGDFEIVTKA DSPERIEALK KRAFRYSDN 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 27 G HA2 0.000 nan 3.960 nan 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G C 0.000 174.526 174.900 -0.624 0.000 0.946 27 G CA 0.000 44.829 45.100 -0.452 0.000 0.502 28 Y N -0.993 119.213 120.300 -0.156 0.000 2.462 28 Y HA 0.592 5.142 4.550 -0.000 0.000 0.346 28 Y C -0.313 175.541 175.900 -0.076 0.000 0.976 28 Y CA -0.725 57.316 58.100 -0.098 0.000 1.044 28 Y CB 1.979 40.449 38.460 0.017 0.000 1.230 28 Y HN 0.619 nan 8.280 nan 0.000 0.455 29 W N 1.433 122.836 121.300 0.171 0.000 2.218 29 W HA 0.476 5.136 4.660 -0.000 0.000 0.326 29 W C 0.772 177.390 176.519 0.165 0.000 1.276 29 W CA -0.326 57.125 57.345 0.177 0.000 1.210 29 W CB 0.763 30.391 29.460 0.281 0.000 1.143 29 W HN 0.682 nan 8.180 nan 0.000 0.563 30 G N 1.894 110.957 108.800 0.438 0.000 2.491 30 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.242 30 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.242 30 G C 0.187 175.294 174.900 0.344 0.000 1.266 30 G CA -0.370 44.925 45.100 0.326 0.000 0.844 30 G HN 0.760 nan 8.290 nan 0.000 0.571 31 Y N 0.732 121.128 120.300 0.159 0.000 2.040 31 Y HA -0.295 4.255 4.550 -0.000 0.000 0.275 31 Y C 2.934 178.922 175.900 0.148 0.000 1.171 31 Y CA 2.534 60.705 58.100 0.119 0.000 1.123 31 Y CB 0.166 38.662 38.460 0.060 0.000 0.963 31 Y HN 0.470 nan 8.280 nan 0.000 0.493 32 Q N 0.204 120.075 119.800 0.117 0.000 2.167 32 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 32 Q C 2.198 178.192 176.000 -0.011 0.000 0.970 32 Q CA 1.607 57.405 55.803 -0.010 0.000 0.855 32 Q CB -0.433 28.350 28.738 0.076 0.000 0.911 32 Q HN 0.680 nan 8.270 nan 0.000 0.438 33 E N -0.051 120.207 120.200 0.096 0.000 2.058 33 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 33 E C 1.772 178.342 176.600 -0.051 0.000 0.997 33 E CA 0.789 57.262 56.400 0.122 0.000 0.801 33 E CB -0.113 29.785 29.700 0.329 0.000 0.746 33 E HN 0.250 nan 8.360 nan 0.000 0.450 34 F N 1.262 121.107 119.950 -0.175 0.000 2.102 34 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 34 F C 1.993 177.567 175.800 -0.377 0.000 1.105 34 F CA 1.364 59.089 58.000 -0.457 0.000 1.239 34 F CB -0.173 38.691 39.000 -0.228 0.000 0.991 34 F HN -0.020 nan 8.300 nan 0.000 0.474 35 L N -0.304 120.787 121.223 -0.221 0.000 2.093 35 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 35 L C 2.004 178.700 176.870 -0.291 0.000 1.085 35 L CA 1.343 56.027 54.840 -0.260 0.000 0.755 35 L CB -0.844 41.072 42.059 -0.238 0.000 0.904 35 L HN 0.074 nan 8.230 nan 0.000 0.435 36 D N -0.222 120.015 120.400 -0.273 0.000 2.149 36 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 36 D C 2.080 178.148 176.300 -0.387 0.000 0.972 36 D CA 0.908 54.759 54.000 -0.248 0.000 0.835 36 D CB 0.131 40.837 40.800 -0.157 0.000 0.966 36 D HN 0.244 nan 8.370 nan 0.000 0.476 37 E N -0.538 119.267 120.200 -0.658 0.000 2.106 37 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 37 E C -0.156 175.733 176.600 -1.185 0.000 0.984 37 E CA 0.681 56.451 56.400 -1.049 0.000 0.806 37 E CB -0.005 28.652 29.700 -1.740 0.000 0.750 37 E HN 0.182 nan 8.360 nan 0.000 0.458 38 F N -0.071 119.523 119.950 -0.594 0.000 2.363 38 F HA 0.344 4.871 4.527 -0.000 0.000 0.366 38 F C -1.885 173.712 175.800 -0.340 0.000 1.083 38 F CA -2.442 55.260 58.000 -0.495 0.000 1.176 38 F CB 1.723 40.293 39.000 -0.716 0.000 1.432 38 F HN -0.060 nan 8.300 nan 0.000 0.482 39 P HA -0.242 nan 4.420 nan 0.000 0.216 39 P C 1.649 178.924 177.300 -0.041 0.000 1.150 39 P CA 1.287 64.340 63.100 -0.077 0.000 0.843 39 P CB 0.370 32.033 31.700 -0.062 0.000 0.787 40 E N -0.502 119.685 120.200 -0.021 0.000 2.110 40 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 40 E C 1.999 178.596 176.600 -0.004 0.000 0.988 40 E CA 1.409 57.801 56.400 -0.013 0.000 0.804 40 E CB -0.722 28.970 29.700 -0.013 0.000 0.745 40 E HN 0.148 nan 8.360 nan 0.000 0.458 41 Q N -0.190 119.597 119.800 -0.022 0.000 2.123 41 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 41 Q C 2.241 178.261 176.000 0.033 0.000 0.966 41 Q CA 1.119 56.934 55.803 0.020 0.000 0.845 41 Q CB -0.298 28.424 28.738 -0.027 0.000 0.907 41 Q HN 0.290 nan 8.270 nan 0.000 0.439 42 R N 0.770 121.255 120.500 -0.025 0.000 2.073 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 42 R C 1.761 178.077 176.300 0.026 0.000 1.134 42 R CA 1.304 57.393 56.100 -0.017 0.000 0.952 42 R CB 0.045 30.313 30.300 -0.053 0.000 0.850 42 R HN 0.184 nan 8.270 nan 0.000 0.433 43 N N 0.795 119.507 118.700 0.019 0.000 2.037 43 N HA -0.217 4.523 4.740 -0.000 0.000 0.196 43 N C 1.785 177.338 175.510 0.071 0.000 1.034 43 N CA 1.539 54.609 53.050 0.033 0.000 0.861 43 N CB -0.358 38.136 38.487 0.012 0.000 1.039 43 N HN 0.260 nan 8.380 nan 0.000 0.427 44 L N 0.040 121.315 121.223 0.087 0.000 2.093 44 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 44 L C 2.109 179.115 176.870 0.226 0.000 1.085 44 L CA 0.985 55.917 54.840 0.153 0.000 0.755 44 L CB -0.520 41.626 42.059 0.144 0.000 0.904 44 L HN 0.173 nan 8.230 nan 0.000 0.435 45 T N -0.617 114.047 114.554 0.185 0.000 2.777 45 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 45 T C 1.677 176.512 174.700 0.226 0.000 1.040 45 T CA 1.133 63.368 62.100 0.225 0.000 1.141 45 T CB -0.175 68.803 68.868 0.183 0.000 0.868 45 T HN 0.276 nan 8.240 nan 0.000 0.444 46 N N 1.701 120.499 118.700 0.162 0.000 2.104 46 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 46 N C 2.041 177.652 175.510 0.168 0.000 1.024 46 N CA 1.338 54.474 53.050 0.143 0.000 0.853 46 N CB -0.611 37.932 38.487 0.094 0.000 1.008 46 N HN 0.426 nan 8.380 nan 0.000 0.424 47 A N 1.148 124.091 122.820 0.205 0.000 1.902 47 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 47 A C 2.306 180.120 177.584 0.385 0.000 1.181 47 A CA 0.801 53.008 52.037 0.283 0.000 0.623 47 A CB -0.722 18.440 19.000 0.269 0.000 0.818 47 A HN 0.252 nan 8.150 nan 0.000 0.443 48 L N -0.247 121.174 121.223 0.330 0.000 2.046 48 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 48 L C 2.728 179.564 176.870 -0.057 0.000 1.077 48 L CA 1.807 56.632 54.840 -0.026 0.000 0.747 48 L CB -0.370 41.605 42.059 -0.139 0.000 0.896 48 L HN 0.403 nan 8.230 nan 0.000 0.432 49 S N -0.258 115.524 115.700 0.137 0.000 2.356 49 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 49 S C 1.651 176.304 174.600 0.088 0.000 1.032 49 S CA 1.404 59.721 58.200 0.194 0.000 1.005 49 S CB -0.229 63.120 63.200 0.248 0.000 0.867 49 S HN 0.471 nan 8.310 nan 0.000 0.449 50 E N 1.298 121.557 120.200 0.098 0.000 2.085 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 50 E C 2.370 179.007 176.600 0.061 0.000 0.994 50 E CA 1.118 57.568 56.400 0.082 0.000 0.801 50 E CB -0.284 29.477 29.700 0.102 0.000 0.743 50 E HN 0.530 nan 8.360 nan 0.000 0.453 51 A N 0.939 123.795 122.820 0.061 0.000 1.898 51 A HA -0.127 4.192 4.320 -0.000 0.000 0.216 51 A C 2.512 180.062 177.584 -0.055 0.000 1.181 51 A CA 1.037 53.091 52.037 0.029 0.000 0.620 51 A CB -0.638 18.373 19.000 0.019 0.000 0.819 51 A HN 0.116 nan 8.150 nan 0.000 0.442 52 V N -0.091 119.749 119.914 -0.125 0.000 2.332 52 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 52 V C 2.684 178.730 176.094 -0.080 0.000 1.055 52 V CA 2.402 64.609 62.300 -0.156 0.000 1.038 52 V CB -0.756 30.927 31.823 -0.233 0.000 0.651 52 V HN 0.537 nan 8.190 nan 0.000 0.450 53 R N -0.336 120.149 120.500 -0.025 0.000 2.075 53 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 53 R C 1.172 177.479 176.300 0.012 0.000 1.126 53 R CA 0.998 57.099 56.100 0.002 0.000 0.963 53 R CB -0.251 30.065 30.300 0.026 0.000 0.858 53 R HN 0.540 nan 8.270 nan 0.000 0.435 54 A N 0.844 123.677 122.820 0.021 0.000 2.257 54 A HA 0.187 4.507 4.320 -0.000 0.000 0.289 54 A C -0.258 177.351 177.584 0.041 0.000 1.095 54 A CA -0.605 51.454 52.037 0.036 0.000 0.836 54 A CB 0.496 19.523 19.000 0.046 0.000 1.111 54 A HN 0.085 nan 8.150 nan 0.000 0.497 55 Q N 0.118 119.950 119.800 0.053 0.000 2.386 55 Q HA 0.157 4.497 4.340 -0.000 0.000 0.282 55 Q C -2.165 173.874 176.000 0.065 0.000 1.050 55 Q CA -1.016 54.827 55.803 0.066 0.000 0.918 55 Q CB -0.416 28.358 28.738 0.060 0.000 1.266 55 Q HN 0.361 nan 8.270 nan 0.000 0.423 56 P HA 0.007 nan 4.420 nan 0.000 0.262 56 P C -0.797 176.537 177.300 0.056 0.000 1.199 56 P CA 0.133 63.274 63.100 0.069 0.000 0.763 56 P CB 0.319 32.072 31.700 0.088 0.000 0.790 57 V N 7.435 127.385 119.914 0.060 0.000 2.334 57 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 57 V C -1.800 174.329 176.094 0.059 0.000 1.040 57 V CA -1.752 60.586 62.300 0.063 0.000 0.866 57 V CB 0.671 32.544 31.823 0.084 0.000 1.019 57 V HN 0.501 nan 8.190 nan 0.000 0.468 58 P HA 0.067 nan 4.420 nan 0.000 0.271 58 P C -0.280 177.044 177.300 0.040 0.000 1.244 58 P CA -0.542 62.573 63.100 0.024 0.000 0.793 58 P CB 0.477 32.178 31.700 0.002 0.000 0.984 59 L N 1.185 122.427 121.223 0.032 0.000 2.477 59 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 59 L C 1.205 178.101 176.870 0.044 0.000 1.157 59 L CA 0.953 55.823 54.840 0.050 0.000 0.889 59 L CB -0.333 41.750 42.059 0.040 0.000 1.158 59 L HN 0.260 nan 8.230 nan 0.000 0.473 60 S N 3.207 118.941 115.700 0.058 0.000 2.345 60 S HA 0.007 4.476 4.470 -0.000 0.000 0.220 60 S C 0.614 175.236 174.600 0.036 0.000 1.031 60 S CA 1.090 59.316 58.200 0.043 0.000 0.996 60 S CB -0.071 63.156 63.200 0.045 0.000 0.882 60 S HN 0.580 nan 8.310 nan 0.000 0.445 61 K N 2.489 122.917 120.400 0.046 0.000 2.250 61 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 61 K C -2.824 173.798 176.600 0.038 0.000 1.098 61 K CA -1.926 54.385 56.287 0.040 0.000 0.916 61 K CB 1.051 33.579 32.500 0.047 0.000 1.209 61 K HN 0.131 nan 8.250 nan 0.000 0.461 62 P HA 0.001 nan 4.420 nan 0.000 0.271 62 P C -0.285 177.030 177.300 0.025 0.000 1.218 62 P CA -0.261 62.852 63.100 0.021 0.000 0.780 62 P CB 0.695 32.401 31.700 0.010 0.000 0.901 63 T N -1.117 113.454 114.554 0.027 0.000 2.927 63 T HA 0.210 4.560 4.350 -0.000 0.000 0.281 63 T C 0.981 175.692 174.700 0.019 0.000 0.998 63 T CA -0.558 61.560 62.100 0.030 0.000 1.019 63 T CB 0.955 69.849 68.868 0.043 0.000 1.061 63 T HN 0.213 nan 8.240 nan 0.000 0.518 64 Q N 0.313 120.123 119.800 0.018 0.000 2.096 64 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 64 Q C 0.984 176.989 176.000 0.009 0.000 0.964 64 Q CA 1.189 56.998 55.803 0.011 0.000 0.838 64 Q CB 0.098 28.841 28.738 0.008 0.000 0.906 64 Q HN 0.790 nan 8.270 nan 0.000 0.444 65 R N 0.333 120.841 120.500 0.015 0.000 2.902 65 R HA 0.570 4.910 4.340 -0.000 0.000 0.258 65 R C -2.549 173.764 176.300 0.022 0.000 1.071 65 R CA -1.946 54.163 56.100 0.014 0.000 1.024 65 R CB -0.037 30.271 30.300 0.013 0.000 1.184 65 R HN -0.221 nan 8.270 nan 0.000 0.492 66 P HA 0.114 nan 4.420 nan 0.000 0.276 66 P C -0.121 177.217 177.300 0.063 0.000 1.243 66 P CA -0.276 62.842 63.100 0.029 0.000 0.768 66 P CB 0.475 32.175 31.700 -0.001 0.000 0.856 67 I N -0.188 120.446 120.570 0.105 0.000 2.692 67 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 67 I C 0.328 176.545 176.117 0.166 0.000 1.159 67 I CA -0.306 61.083 61.300 0.148 0.000 1.423 67 I CB 0.326 38.459 38.000 0.221 0.000 1.380 67 I HN 0.178 nan 8.210 nan 0.000 0.580 68 K N 6.669 127.156 120.400 0.144 0.000 2.240 68 K HA 0.652 4.972 4.320 -0.000 0.000 0.271 68 K C -1.210 175.493 176.600 0.171 0.000 1.018 68 K CA -0.542 55.823 56.287 0.129 0.000 0.874 68 K CB 0.947 33.487 32.500 0.068 0.000 1.098 68 K HN 0.680 nan 8.250 nan 0.000 0.458 69 I N 2.502 123.180 120.570 0.179 0.000 2.466 69 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 69 I C -0.559 175.626 176.117 0.113 0.000 1.026 69 I CA -0.690 60.721 61.300 0.185 0.000 1.078 69 I CB 2.206 40.342 38.000 0.228 0.000 1.249 69 I HN 0.439 nan 8.210 nan 0.000 0.429 70 S N 4.788 120.530 115.700 0.071 0.000 2.489 70 S HA 0.655 5.125 4.470 -0.000 0.000 0.291 70 S C -0.303 174.274 174.600 -0.039 0.000 1.151 70 S CA -0.637 57.570 58.200 0.012 0.000 1.082 70 S CB 1.918 65.118 63.200 -0.000 0.000 1.019 70 S HN 0.316 nan 8.310 nan 0.000 0.492 71 V N 3.529 123.366 119.914 -0.129 0.000 2.540 71 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 71 V C -0.678 175.226 176.094 -0.316 0.000 1.035 71 V CA -0.672 61.450 62.300 -0.298 0.000 0.873 71 V CB 1.874 33.392 31.823 -0.509 0.000 0.992 71 V HN 0.673 nan 8.190 nan 0.000 0.428 72 V N 5.629 125.413 119.914 -0.216 0.000 2.349 72 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 72 V C -0.848 175.281 176.094 0.059 0.000 1.014 72 V CA -0.544 61.681 62.300 -0.125 0.000 0.826 72 V CB 0.888 32.658 31.823 -0.089 0.000 1.009 72 V HN 0.747 nan 8.190 nan 0.000 0.431 73 Y N 4.257 124.356 120.300 -0.335 0.000 2.562 73 Y HA 0.332 4.882 4.550 -0.000 0.000 0.343 73 Y C -1.567 174.094 175.900 -0.398 0.000 1.025 73 Y CA -2.434 55.399 58.100 -0.445 0.000 1.082 73 Y CB 3.045 41.250 38.460 -0.425 0.000 1.264 73 Y HN 0.375 nan 8.280 nan 0.000 0.478 74 P HA -0.163 nan 4.420 nan 0.000 0.211 74 P C 0.030 177.370 177.300 0.067 0.000 1.181 74 P CA 2.158 65.082 63.100 -0.293 0.000 0.929 74 P CB -0.072 31.253 31.700 -0.625 0.000 0.789 75 G N -1.667 107.268 108.800 0.225 0.000 2.825 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.684 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.684 75 G C -0.503 174.469 174.900 0.120 0.000 1.528 75 G CA 0.008 45.288 45.100 0.300 0.000 0.963 75 G HN 0.412 nan 8.290 nan 0.000 0.577 76 Q N -1.334 118.490 119.800 0.041 0.000 2.504 76 Q HA -0.166 4.174 4.340 -0.000 0.000 0.274 76 Q C 0.420 176.462 176.000 0.069 0.000 1.103 76 Q CA 1.746 57.571 55.803 0.037 0.000 0.962 76 Q CB -1.217 27.547 28.738 0.043 0.000 1.322 76 Q HN 0.846 nan 8.270 nan 0.000 0.500 77 Q N -0.336 119.527 119.800 0.106 0.000 2.306 77 Q HA 0.346 4.686 4.340 -0.000 0.000 0.265 77 Q C 1.210 177.289 176.000 0.131 0.000 1.022 77 Q CA -0.351 55.544 55.803 0.154 0.000 0.853 77 Q CB 1.988 30.885 28.738 0.266 0.000 1.327 77 Q HN 0.051 nan 8.270 nan 0.000 0.449 78 V N 0.876 120.865 119.914 0.124 0.000 2.407 78 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 78 V C 1.103 177.275 176.094 0.130 0.000 1.055 78 V CA 1.249 63.612 62.300 0.105 0.000 1.049 78 V CB -0.128 31.752 31.823 0.095 0.000 0.662 78 V HN 0.726 nan 8.190 nan 0.000 0.455 79 S N 1.333 117.143 115.700 0.184 0.000 2.537 79 S HA -0.028 4.442 4.470 -0.000 0.000 0.286 79 S C 0.789 175.524 174.600 0.226 0.000 1.299 79 S CA 0.015 58.342 58.200 0.212 0.000 1.067 79 S CB 0.354 63.718 63.200 0.274 0.000 0.864 79 S HN 0.724 nan 8.310 nan 0.000 0.494 80 D N 3.607 124.103 120.400 0.161 0.000 2.368 80 D HA -0.010 4.630 4.640 -0.000 0.000 0.218 80 D C 0.939 177.301 176.300 0.103 0.000 1.112 80 D CA -0.156 53.910 54.000 0.109 0.000 0.834 80 D CB -0.469 40.325 40.800 -0.010 0.000 0.953 80 D HN 0.656 nan 8.370 nan 0.000 0.505 81 Y N 0.676 120.969 120.300 -0.011 0.000 2.097 81 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 81 Y C 1.275 177.064 175.900 -0.186 0.000 1.152 81 Y CA 1.813 59.798 58.100 -0.191 0.000 1.136 81 Y CB -0.248 37.935 38.460 -0.462 0.000 0.975 81 Y HN -0.028 nan 8.280 nan 0.000 0.498 82 W N -0.893 120.493 121.300 0.144 0.000 2.379 82 W HA -0.113 4.547 4.660 -0.000 0.000 0.307 82 W C 2.485 179.171 176.519 0.278 0.000 1.200 82 W CA 1.479 58.887 57.345 0.104 0.000 1.297 82 W CB -1.120 28.483 29.460 0.237 0.000 1.140 82 W HN -0.193 nan 8.180 nan 0.000 0.507 83 V N 1.134 121.336 119.914 0.482 0.000 2.233 83 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 83 V C 2.349 178.558 176.094 0.191 0.000 1.050 83 V CA 2.097 64.591 62.300 0.323 0.000 1.010 83 V CB -0.913 30.989 31.823 0.133 0.000 0.637 83 V HN 0.166 nan 8.190 nan 0.000 0.444 84 R N 0.004 120.539 120.500 0.059 0.000 2.159 84 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 84 R C 2.286 178.597 176.300 0.018 0.000 1.131 84 R CA 1.435 57.536 56.100 0.000 0.000 0.982 84 R CB -0.553 29.695 30.300 -0.087 0.000 0.868 84 R HN 0.618 nan 8.270 nan 0.000 0.453 85 N N 0.879 119.547 118.700 -0.054 0.000 2.188 85 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 85 N C 1.593 177.210 175.510 0.178 0.000 1.018 85 N CA 0.952 53.972 53.050 -0.051 0.000 0.858 85 N CB 0.201 38.534 38.487 -0.256 0.000 0.989 85 N HN 0.086 nan 8.380 nan 0.000 0.426 86 I N 1.657 122.399 120.570 0.286 0.000 2.252 86 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 86 I C 2.583 178.867 176.117 0.278 0.000 1.102 86 I CA 0.703 62.202 61.300 0.331 0.000 1.385 86 I CB -1.689 36.521 38.000 0.351 0.000 1.064 86 I HN 0.068 nan 8.210 nan 0.000 0.414 87 A N -0.078 122.868 122.820 0.210 0.000 1.902 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 87 A C 2.613 180.314 177.584 0.195 0.000 1.181 87 A CA 2.167 54.302 52.037 0.162 0.000 0.623 87 A CB -0.838 18.232 19.000 0.116 0.000 0.818 87 A HN 0.403 nan 8.150 nan 0.000 0.443 88 S N -1.846 113.986 115.700 0.220 0.000 2.402 88 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 88 S C 1.660 176.436 174.600 0.292 0.000 1.021 88 S CA 1.394 59.759 58.200 0.274 0.000 0.974 88 S CB -0.484 62.813 63.200 0.162 0.000 0.800 88 S HN 0.570 nan 8.310 nan 0.000 0.484 89 F N 2.265 122.256 119.950 0.068 0.000 2.074 89 F HA 0.126 4.653 4.527 -0.000 0.000 0.293 89 F C 2.143 177.924 175.800 -0.033 0.000 1.116 89 F CA 1.724 59.722 58.000 -0.003 0.000 1.212 89 F CB -0.909 38.078 39.000 -0.021 0.000 0.998 89 F HN 0.220 nan 8.300 nan 0.000 0.471 90 E N 0.392 120.486 120.200 -0.177 0.000 2.049 90 E HA -0.320 4.030 4.350 -0.000 0.000 0.198 90 E C 2.248 178.824 176.600 -0.040 0.000 1.007 90 E CA 1.769 58.017 56.400 -0.254 0.000 0.809 90 E CB -0.378 29.320 29.700 -0.003 0.000 0.749 90 E HN 0.382 nan 8.360 nan 0.000 0.450 91 K N 0.847 121.285 120.400 0.063 0.000 2.103 91 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 91 K C 2.258 178.950 176.600 0.152 0.000 1.048 91 K CA 1.357 57.685 56.287 0.068 0.000 0.930 91 K CB 0.019 32.494 32.500 -0.042 0.000 0.716 91 K HN -0.146 nan 8.250 nan 0.000 0.444 92 R N 0.735 121.385 120.500 0.251 0.000 2.119 92 R HA 0.061 4.401 4.340 -0.000 0.000 0.222 92 R C 2.066 178.395 176.300 0.047 0.000 1.088 92 R CA 0.927 57.177 56.100 0.250 0.000 0.984 92 R CB -0.290 30.126 30.300 0.194 0.000 0.884 92 R HN 0.225 nan 8.270 nan 0.000 0.447 93 L N -0.704 120.451 121.223 -0.112 0.000 2.017 93 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 93 L C 2.063 178.968 176.870 0.058 0.000 1.073 93 L CA 1.639 56.373 54.840 -0.176 0.000 0.745 93 L CB -0.627 41.069 42.059 -0.605 0.000 0.894 93 L HN 0.249 nan 8.230 nan 0.000 0.432 94 Y N 1.101 121.427 120.300 0.045 0.000 2.128 94 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 94 Y C 2.557 178.473 175.900 0.026 0.000 1.154 94 Y CA 1.736 59.879 58.100 0.072 0.000 1.149 94 Y CB -0.065 38.425 38.460 0.052 0.000 0.976 94 Y HN -0.008 nan 8.280 nan 0.000 0.505 95 K N -0.122 120.358 120.400 0.134 0.000 2.283 95 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 95 K C 1.546 178.139 176.600 -0.011 0.000 1.048 95 K CA 1.251 57.571 56.287 0.055 0.000 0.948 95 K CB -0.149 32.422 32.500 0.118 0.000 0.742 95 K HN 0.387 nan 8.250 nan 0.000 0.458 96 L N 0.393 121.608 121.223 -0.012 0.000 2.592 96 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 96 L C 0.168 177.012 176.870 -0.042 0.000 1.127 96 L CA -0.179 54.652 54.840 -0.015 0.000 0.884 96 L CB -0.207 41.847 42.059 -0.008 0.000 1.065 96 L HN 0.237 nan 8.230 nan 0.000 0.457 97 N N 1.500 120.140 118.700 -0.100 0.000 2.756 97 N HA -0.157 4.582 4.740 -0.000 0.000 0.248 97 N C -0.459 175.022 175.510 -0.048 0.000 1.062 97 N CA 0.444 53.421 53.050 -0.121 0.000 0.696 97 N CB -0.439 37.982 38.487 -0.110 0.000 0.946 97 N HN 0.122 nan 8.380 nan 0.000 0.548 98 I N 1.043 121.611 120.570 -0.002 0.000 2.396 98 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 98 I C 0.541 176.721 176.117 0.105 0.000 0.999 98 I CA -0.313 61.020 61.300 0.054 0.000 1.310 98 I CB 1.169 39.197 38.000 0.048 0.000 1.404 98 I HN -0.024 nan 8.210 nan 0.000 0.496 99 N N 7.225 125.964 118.700 0.065 0.000 2.462 99 N HA 0.322 5.062 4.740 -0.000 0.000 0.242 99 N C -0.820 174.736 175.510 0.076 0.000 1.010 99 N CA -0.264 52.793 53.050 0.012 0.000 0.939 99 N CB 0.699 39.175 38.487 -0.019 0.000 1.127 99 N HN 0.462 nan 8.380 nan 0.000 0.509 100 Y N -0.805 119.487 120.300 -0.013 0.000 2.499 100 Y HA 0.536 5.086 4.550 -0.000 0.000 0.347 100 Y C -0.693 175.213 175.900 0.010 0.000 0.987 100 Y CA -1.170 56.928 58.100 -0.004 0.000 1.044 100 Y CB 1.412 39.847 38.460 -0.041 0.000 1.245 100 Y HN 0.118 nan 8.280 nan 0.000 0.461 101 Q N 4.587 124.478 119.800 0.152 0.000 2.394 101 Q HA 0.313 4.653 4.340 -0.000 0.000 0.259 101 Q C -1.299 174.838 176.000 0.228 0.000 1.021 101 Q CA -0.643 55.228 55.803 0.113 0.000 0.805 101 Q CB 2.566 31.341 28.738 0.061 0.000 1.226 101 Q HN 0.729 nan 8.270 nan 0.000 0.476 102 L N 4.287 125.698 121.223 0.314 0.000 2.264 102 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 102 L C -0.603 176.358 176.870 0.152 0.000 1.044 102 L CA -0.111 54.884 54.840 0.259 0.000 0.807 102 L CB 0.833 43.080 42.059 0.313 0.000 1.192 102 L HN 0.661 nan 8.230 nan 0.000 0.425 103 N N 4.293 123.052 118.700 0.098 0.000 2.314 103 N HA 0.486 5.226 4.740 -0.000 0.000 0.294 103 N C -1.257 174.260 175.510 0.012 0.000 1.029 103 N CA -0.673 52.412 53.050 0.058 0.000 0.845 103 N CB 1.673 40.186 38.487 0.043 0.000 1.321 103 N HN 0.590 nan 8.380 nan 0.000 0.481 104 Q N 0.989 120.793 119.800 0.007 0.000 2.377 104 Q HA 0.702 5.042 4.340 -0.000 0.000 0.271 104 Q C -1.343 174.613 176.000 -0.072 0.000 1.077 104 Q CA -1.182 54.572 55.803 -0.082 0.000 0.820 104 Q CB 2.206 30.902 28.738 -0.070 0.000 1.347 104 Q HN 0.348 nan 8.270 nan 0.000 0.444 105 V N 2.169 121.966 119.914 -0.196 0.000 2.638 105 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 105 V C -1.193 174.745 176.094 -0.260 0.000 1.052 105 V CA -0.643 61.590 62.300 -0.111 0.000 0.885 105 V CB 1.357 33.133 31.823 -0.078 0.000 0.999 105 V HN 0.672 nan 8.190 nan 0.000 0.424 106 F N 1.487 121.457 119.950 0.034 0.000 2.450 106 F HA 0.643 5.170 4.527 -0.000 0.000 0.332 106 F C 0.762 176.572 175.800 0.017 0.000 1.093 106 F CA -0.454 57.571 58.000 0.042 0.000 1.003 106 F CB 2.122 41.159 39.000 0.062 0.000 1.151 106 F HN 0.385 nan 8.300 nan 0.000 0.474 107 T N 2.994 117.644 114.554 0.161 0.000 2.794 107 T HA 0.442 4.792 4.350 -0.000 0.000 0.280 107 T C 0.351 175.099 174.700 0.080 0.000 0.987 107 T CA -0.917 61.233 62.100 0.084 0.000 0.993 107 T CB 1.112 70.008 68.868 0.046 0.000 0.939 107 T HN 0.427 nan 8.240 nan 0.000 0.449 120 L N 2.646 123.673 121.223 -0.327 0.000 2.418 120 L HA 0.159 4.499 4.340 -0.000 0.000 0.218 120 L C 2.120 178.821 176.870 -0.281 0.000 1.125 120 L CA 1.110 55.608 54.840 -0.569 0.000 0.835 120 L CB -0.923 40.346 42.059 -1.317 0.000 0.953 120 L HN 0.760 nan 8.230 nan 0.000 0.454 121 M N 0.344 119.857 119.600 -0.146 0.000 2.086 121 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 121 M C 2.065 178.353 176.300 -0.020 0.000 1.067 121 M CA 1.683 56.965 55.300 -0.030 0.000 1.116 121 M CB -0.447 32.135 32.600 -0.031 0.000 1.348 121 M HN 0.190 nan 8.290 nan 0.000 0.407 122 E N -0.971 119.199 120.200 -0.049 0.000 2.265 122 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 122 E C 1.592 178.173 176.600 -0.032 0.000 0.996 122 E CA 1.014 57.393 56.400 -0.035 0.000 0.832 122 E CB -0.023 29.651 29.700 -0.042 0.000 0.756 122 E HN 0.621 nan 8.360 nan 0.000 0.491 123 A N 0.200 122.990 122.820 -0.049 0.000 1.984 123 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 123 A C 2.005 179.602 177.584 0.020 0.000 1.173 123 A CA 0.127 52.143 52.037 -0.035 0.000 0.673 123 A CB -0.238 18.707 19.000 -0.092 0.000 0.830 123 A HN 0.217 nan 8.150 nan 0.000 0.453 124 L N 0.030 121.292 121.223 0.065 0.000 2.042 124 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 124 L C 2.425 179.318 176.870 0.039 0.000 1.076 124 L CA 1.421 56.315 54.840 0.090 0.000 0.749 124 L CB -0.322 41.824 42.059 0.144 0.000 0.893 124 L HN 0.297 nan 8.230 nan 0.000 0.432 125 K N -0.126 120.290 120.400 0.027 0.000 2.097 125 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 125 K C 2.070 178.674 176.600 0.006 0.000 1.049 125 K CA 1.654 57.950 56.287 0.014 0.000 0.933 125 K CB -0.687 31.819 32.500 0.010 0.000 0.717 125 K HN 0.426 nan 8.250 nan 0.000 0.442 126 S N 1.214 116.917 115.700 0.005 0.000 2.584 126 S HA -0.050 4.420 4.470 -0.000 0.000 0.240 126 S C 0.288 174.887 174.600 -0.001 0.000 0.975 126 S CA 0.197 58.399 58.200 0.003 0.000 0.949 126 S CB -0.339 62.864 63.200 0.005 0.000 0.761 126 S HN 0.132 nan 8.310 nan 0.000 0.536 127 K N 1.681 122.076 120.400 -0.008 0.000 3.777 127 K HA -0.118 4.202 4.320 -0.000 0.000 0.276 127 K C -0.383 176.201 176.600 -0.026 0.000 0.877 127 K CA 0.596 56.869 56.287 -0.022 0.000 0.724 127 K CB -2.093 30.394 32.500 -0.023 0.000 1.589 127 K HN 0.535 nan 8.250 nan 0.000 0.444 128 S N 0.189 115.874 115.700 -0.025 0.000 2.652 128 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 128 S C 0.977 175.531 174.600 -0.078 0.000 1.243 128 S CA -0.930 57.260 58.200 -0.018 0.000 0.999 128 S CB 1.067 64.276 63.200 0.016 0.000 0.973 128 S HN 0.328 nan 8.310 nan 0.000 0.544 129 D N -0.269 120.078 120.400 -0.087 0.000 2.249 129 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 129 D C -0.613 175.293 176.300 -0.657 0.000 0.962 129 D CA 1.291 55.102 54.000 -0.316 0.000 0.860 129 D CB 0.221 40.888 40.800 -0.222 0.000 0.955 129 D HN 0.491 nan 8.370 nan 0.000 0.505 130 Y N 0.232 120.493 120.300 -0.064 0.000 2.361 130 Y HA 0.376 4.926 4.550 -0.000 0.000 0.328 130 Y C -0.403 175.480 175.900 -0.028 0.000 1.044 130 Y CA -0.608 57.446 58.100 -0.077 0.000 1.085 130 Y CB 2.037 40.457 38.460 -0.066 0.000 1.194 130 Y HN -0.247 nan 8.280 nan 0.000 0.438 131 L N 5.390 126.671 121.223 0.096 0.000 2.282 131 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 131 L C -1.019 175.923 176.870 0.120 0.000 1.033 131 L CA -0.672 54.217 54.840 0.083 0.000 0.807 131 L CB 0.809 42.899 42.059 0.052 0.000 1.209 131 L HN 0.666 nan 8.230 nan 0.000 0.423 132 I N 5.342 125.965 120.570 0.089 0.000 2.339 132 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 132 I C -0.655 175.602 176.117 0.234 0.000 0.994 132 I CA -0.258 61.106 61.300 0.108 0.000 1.191 132 I CB 1.456 39.419 38.000 -0.062 0.000 1.343 132 I HN 0.456 nan 8.210 nan 0.000 0.458 133 F N 4.811 124.840 119.950 0.133 0.000 2.980 133 F HA 0.676 5.203 4.527 -0.000 0.000 0.335 133 F C -0.353 175.565 175.800 0.197 0.000 1.210 133 F CA -0.706 57.379 58.000 0.142 0.000 0.986 133 F CB 1.918 41.002 39.000 0.141 0.000 1.469 133 F HN 0.308 nan 8.300 nan 0.000 0.519 134 T N 0.952 115.017 114.554 -0.815 0.000 2.838 134 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 134 T C -2.318 171.866 174.700 -0.861 0.000 1.113 134 T CA -0.468 61.274 62.100 -0.597 0.000 1.008 134 T CB 1.470 70.137 68.868 -0.335 0.000 1.259 134 T HN 0.649 nan 8.240 nan 0.000 0.520 135 L N 2.703 123.760 121.223 -0.276 0.000 2.555 135 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 135 L C -0.698 176.257 176.870 0.142 0.000 0.972 135 L CA -0.024 54.809 54.840 -0.012 0.000 0.876 135 L CB 1.762 43.860 42.059 0.065 0.000 1.216 135 L HN 0.782 nan 8.230 nan 0.000 0.415 136 D N 1.082 121.746 120.400 0.440 0.000 2.409 136 D HA 0.143 4.783 4.640 -0.000 0.000 0.301 136 D C 0.355 176.762 176.300 0.179 0.000 1.095 136 D CA 1.192 55.389 54.000 0.329 0.000 0.929 136 D CB 0.871 41.884 40.800 0.356 0.000 1.623 136 D HN 0.551 nan 8.370 nan 0.000 0.506 137 T N -2.044 112.476 114.554 -0.057 0.000 2.936 137 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 137 T C 1.466 176.127 174.700 -0.064 0.000 1.003 137 T CA 0.241 62.234 62.100 -0.178 0.000 1.005 137 T CB 1.247 69.865 68.868 -0.416 0.000 1.097 137 T HN 0.059 nan 8.240 nan 0.000 0.532 138 T N -1.634 112.904 114.554 -0.027 0.000 3.035 138 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 138 T C 1.827 176.566 174.700 0.065 0.000 1.109 138 T CA 0.560 62.684 62.100 0.039 0.000 1.119 138 T CB -0.344 68.540 68.868 0.026 0.000 0.900 138 T HN 0.681 nan 8.240 nan 0.000 0.503 139 R N 0.190 120.687 120.500 -0.006 0.000 2.075 139 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 139 R C 2.308 178.749 176.300 0.236 0.000 1.126 139 R CA 1.559 57.691 56.100 0.054 0.000 0.963 139 R CB -0.406 29.878 30.300 -0.028 0.000 0.858 139 R HN 0.693 nan 8.270 nan 0.000 0.435 140 H N -0.721 118.503 119.070 0.256 0.000 2.321 140 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 140 H C 2.285 177.865 175.328 0.420 0.000 1.087 140 H CA 0.764 57.048 56.048 0.394 0.000 1.319 140 H CB 0.034 29.890 29.762 0.157 0.000 1.379 140 H HN 0.023 nan 8.280 nan 0.000 0.501 141 R N 1.370 122.115 120.500 0.408 0.000 2.094 141 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 141 R C 2.290 178.808 176.300 0.365 0.000 1.137 141 R CA 1.430 57.763 56.100 0.388 0.000 0.943 141 R CB -0.447 30.014 30.300 0.267 0.000 0.850 141 R HN 0.176 nan 8.270 nan 0.000 0.433 142 K N -0.197 120.380 120.400 0.295 0.000 2.074 142 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 142 K C 1.972 178.743 176.600 0.284 0.000 1.048 142 K CA 1.607 58.040 56.287 0.243 0.000 0.926 142 K CB -0.606 32.006 32.500 0.187 0.000 0.713 142 K HN 0.102 nan 8.250 nan 0.000 0.444 143 F N -0.082 119.987 119.950 0.197 0.000 2.113 143 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 143 F C 1.818 177.726 175.800 0.180 0.000 1.103 143 F CA 1.114 59.218 58.000 0.173 0.000 1.248 143 F CB -0.483 38.616 39.000 0.164 0.000 0.999 143 F HN -0.168 nan 8.300 nan 0.000 0.475 144 V N 0.836 120.863 119.914 0.189 0.000 2.332 144 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 144 V C 2.286 178.235 176.094 -0.242 0.000 1.055 144 V CA 2.322 64.610 62.300 -0.021 0.000 1.038 144 V CB -0.712 31.244 31.823 0.222 0.000 0.651 144 V HN 0.369 nan 8.190 nan 0.000 0.450 145 E N -0.553 119.588 120.200 -0.098 0.000 2.077 145 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 145 E C 2.163 178.673 176.600 -0.149 0.000 0.989 145 E CA 1.727 58.030 56.400 -0.163 0.000 0.800 145 E CB -0.282 29.464 29.700 0.078 0.000 0.746 145 E HN 0.764 nan 8.360 nan 0.000 0.452 146 H N 0.642 119.609 119.070 -0.173 0.000 2.353 146 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 146 H C 1.985 177.147 175.328 -0.277 0.000 1.090 146 H CA 1.532 57.471 56.048 -0.181 0.000 1.327 146 H CB -0.069 29.616 29.762 -0.129 0.000 1.383 146 H HN -0.077 nan 8.280 nan 0.000 0.508 147 V N 0.525 120.162 119.914 -0.462 0.000 2.343 147 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 147 V C 2.632 178.510 176.094 -0.360 0.000 1.051 147 V CA 1.769 63.773 62.300 -0.493 0.000 1.036 147 V CB -0.571 30.884 31.823 -0.614 0.000 0.654 147 V HN 0.409 nan 8.190 nan 0.000 0.451 148 L N -0.322 120.681 121.223 -0.366 0.000 2.093 148 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 148 L C 2.158 178.958 176.870 -0.117 0.000 1.085 148 L CA 1.390 56.043 54.840 -0.312 0.000 0.755 148 L CB -0.489 41.228 42.059 -0.570 0.000 0.904 148 L HN 0.346 nan 8.230 nan 0.000 0.435 149 D N -1.242 119.042 120.400 -0.193 0.000 2.271 149 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 149 D C 1.600 177.793 176.300 -0.180 0.000 0.967 149 D CA 1.131 55.048 54.000 -0.137 0.000 0.867 149 D CB 0.327 41.058 40.800 -0.115 0.000 0.960 149 D HN 0.280 nan 8.370 nan 0.000 0.509 150 S N -0.708 114.811 115.700 -0.302 0.000 2.941 150 S HA 0.267 4.737 4.470 -0.000 0.000 0.251 150 S C 0.308 174.742 174.600 -0.275 0.000 1.029 150 S CA -0.399 57.616 58.200 -0.309 0.000 1.062 150 S CB 0.116 63.060 63.200 -0.426 0.000 0.977 150 S HN 0.129 nan 8.310 nan 0.000 0.552 151 T N -1.159 113.264 114.554 -0.219 0.000 2.754 151 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 151 T C -0.250 174.378 174.700 -0.119 0.000 1.205 151 T CA -0.525 61.477 62.100 -0.165 0.000 1.009 151 T CB 1.306 70.067 68.868 -0.179 0.000 1.368 151 T HN -0.053 nan 8.240 nan 0.000 0.509 152 N N -0.523 118.111 118.700 -0.110 0.000 2.250 152 N HA 0.243 4.983 4.740 -0.000 0.000 0.190 152 N C -0.108 175.326 175.510 -0.127 0.000 1.116 152 N CA 0.093 53.082 53.050 -0.102 0.000 0.881 152 N CB 0.401 38.829 38.487 -0.098 0.000 1.006 152 N HN 0.744 nan 8.380 nan 0.000 0.491 153 T N 1.342 115.814 114.554 -0.138 0.000 2.829 153 T HA 0.026 4.376 4.350 -0.000 0.000 0.293 153 T C 0.195 174.792 174.700 -0.171 0.000 0.970 153 T CA 0.264 62.264 62.100 -0.166 0.000 1.168 153 T CB 0.413 69.205 68.868 -0.126 0.000 0.911 153 T HN 0.021 nan 8.240 nan 0.000 0.535 154 K N 3.034 123.271 120.400 -0.272 0.000 2.383 154 K HA 0.243 4.563 4.320 -0.000 0.000 0.286 154 K C -0.201 176.361 176.600 -0.063 0.000 1.051 154 K CA -0.157 55.990 56.287 -0.234 0.000 0.974 154 K CB 0.402 32.561 32.500 -0.570 0.000 0.968 154 K HN 0.498 nan 8.250 nan 0.000 0.475 155 L N 5.921 127.161 121.223 0.028 0.000 2.282 155 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 155 L C -0.745 176.214 176.870 0.149 0.000 1.033 155 L CA -0.727 54.148 54.840 0.058 0.000 0.807 155 L CB 0.809 42.844 42.059 -0.038 0.000 1.209 155 L HN 0.563 nan 8.230 nan 0.000 0.423 156 I N 5.713 126.387 120.570 0.173 0.000 2.339 156 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 156 I C -0.536 175.654 176.117 0.123 0.000 0.994 156 I CA -0.419 60.977 61.300 0.160 0.000 1.191 156 I CB 1.546 39.653 38.000 0.178 0.000 1.343 156 I HN 0.387 nan 8.210 nan 0.000 0.458 157 L N 6.134 127.384 121.223 0.045 0.000 2.262 157 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 157 L C -0.107 176.842 176.870 0.132 0.000 1.035 157 L CA -0.532 54.348 54.840 0.068 0.000 0.820 157 L CB 1.157 43.198 42.059 -0.030 0.000 1.204 157 L HN 0.557 nan 8.230 nan 0.000 0.424 158 Q N 2.902 122.821 119.800 0.198 0.000 2.259 158 Q HA 0.196 4.536 4.340 -0.000 0.000 0.246 158 Q C 0.377 176.505 176.000 0.214 0.000 0.920 158 Q CA 0.116 56.059 55.803 0.234 0.000 0.895 158 Q CB 0.893 29.862 28.738 0.385 0.000 1.220 158 Q HN 0.468 nan 8.270 nan 0.000 0.439 159 N N 1.279 120.055 118.700 0.127 0.000 2.776 159 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 159 N C -1.558 174.120 175.510 0.280 0.000 1.111 159 N CA 1.139 54.251 53.050 0.102 0.000 0.711 159 N CB -1.194 37.368 38.487 0.125 0.000 1.065 159 N HN 0.630 nan 8.380 nan 0.000 0.556 160 I N -0.622 120.064 120.570 0.193 0.000 2.649 160 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 160 I C 0.287 176.501 176.117 0.161 0.000 1.222 160 I CA -0.172 61.262 61.300 0.223 0.000 1.046 160 I CB 1.576 39.617 38.000 0.067 0.000 1.272 160 I HN 0.167 nan 8.210 nan 0.000 0.425 161 T N 0.682 115.288 114.554 0.088 0.000 3.296 161 T HA 0.211 4.561 4.350 -0.000 0.000 0.285 161 T C 0.129 174.850 174.700 0.035 0.000 1.014 161 T CA 0.165 62.285 62.100 0.033 0.000 0.920 161 T CB -0.497 68.279 68.868 -0.154 0.000 1.143 161 T HN 0.645 nan 8.240 nan 0.000 0.522 162 T N 0.073 114.588 114.554 -0.066 0.000 3.064 162 T HA 0.538 4.888 4.350 -0.000 0.000 0.367 162 T C -3.296 171.253 174.700 -0.252 0.000 1.202 162 T CA -2.190 59.883 62.100 -0.044 0.000 1.133 162 T CB 1.088 70.017 68.868 0.103 0.000 1.074 162 T HN -0.117 nan 8.240 nan 0.000 0.519 163 P HA 0.100 nan 4.420 nan 0.000 0.264 163 P C 0.082 177.348 177.300 -0.056 0.000 1.183 163 P CA -0.342 62.303 63.100 -0.758 0.000 0.763 163 P CB 0.470 31.663 31.700 -0.846 0.000 0.807 164 V N 5.897 125.774 119.914 -0.063 0.000 2.485 164 V HA -0.008 4.112 4.120 -0.000 0.000 0.287 164 V C 1.945 177.954 176.094 -0.141 0.000 1.022 164 V CA 0.446 62.533 62.300 -0.356 0.000 1.067 164 V CB 0.121 31.254 31.823 -1.151 0.000 0.967 164 V HN 0.565 nan 8.190 nan 0.000 0.479 165 R N 2.848 123.226 120.500 -0.203 0.000 2.096 165 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 165 R C 1.575 177.882 176.300 0.012 0.000 1.127 165 R CA 1.462 57.513 56.100 -0.081 0.000 0.968 165 R CB 0.042 30.134 30.300 -0.346 0.000 0.861 165 R HN 0.736 nan 8.270 nan 0.000 0.440 166 E N -0.951 119.172 120.200 -0.130 0.000 2.478 166 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 166 E C 0.438 177.209 176.600 0.285 0.000 1.046 166 E CA 0.578 56.986 56.400 0.013 0.000 0.870 166 E CB 0.061 29.727 29.700 -0.058 0.000 0.818 166 E HN 0.381 nan 8.360 nan 0.000 0.527 167 W N 0.655 122.027 121.300 0.119 0.000 3.102 167 W HA 0.243 4.903 4.660 -0.000 0.000 0.401 167 W C 0.293 176.915 176.519 0.173 0.000 1.070 167 W CA -1.019 56.407 57.345 0.134 0.000 1.921 167 W CB -0.026 29.511 29.460 0.129 0.000 1.118 167 W HN 0.039 nan 8.180 nan 0.000 0.647 168 D N 0.515 121.146 120.400 0.384 0.000 2.221 168 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 168 D C 1.929 178.363 176.300 0.224 0.000 0.982 168 D CA 1.237 55.426 54.000 0.316 0.000 0.857 168 D CB 0.284 41.289 40.800 0.342 0.000 0.934 168 D HN 0.025 nan 8.370 nan 0.000 0.475 169 K N -0.137 120.398 120.400 0.226 0.000 2.025 169 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 169 K C 1.103 177.836 176.600 0.220 0.000 1.049 169 K CA 0.832 57.225 56.287 0.178 0.000 0.933 169 K CB -0.290 32.300 32.500 0.151 0.000 0.714 169 K HN 0.380 nan 8.250 nan 0.000 0.438 170 H N 1.215 120.348 119.070 0.106 0.000 2.607 170 H HA 0.144 4.700 4.556 -0.000 0.000 0.248 170 H C -0.680 174.696 175.328 0.080 0.000 1.355 170 H CA -0.401 55.677 56.048 0.051 0.000 1.524 170 H CB 0.501 30.244 29.762 -0.032 0.000 1.563 170 H HN -0.034 nan 8.280 nan 0.000 0.509 171 Q N 2.941 122.824 119.800 0.139 0.000 2.340 171 Q HA 0.209 4.549 4.340 -0.000 0.000 0.249 171 Q C -2.154 173.809 176.000 -0.062 0.000 0.957 171 Q CA -1.767 54.134 55.803 0.163 0.000 0.882 171 Q CB 1.068 29.990 28.738 0.308 0.000 1.235 171 Q HN 0.556 nan 8.270 nan 0.000 0.439 172 P HA -0.128 nan 4.420 nan 0.000 0.268 172 P C 0.450 177.737 177.300 -0.021 0.000 1.189 172 P CA 0.177 63.157 63.100 -0.200 0.000 0.771 172 P CB 0.295 31.737 31.700 -0.429 0.000 0.822 173 F N 2.594 122.497 119.950 -0.078 0.000 2.161 173 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 173 F C 0.583 176.418 175.800 0.059 0.000 1.089 173 F CA 1.499 59.520 58.000 0.033 0.000 1.282 173 F CB 0.022 39.073 39.000 0.085 0.000 1.010 173 F HN 0.171 nan 8.300 nan 0.000 0.485 174 L N -0.516 120.687 121.223 -0.035 0.000 2.611 174 L HA 0.318 4.657 4.340 -0.000 0.000 0.260 174 L C -2.138 174.710 176.870 -0.038 0.000 0.924 174 L CA -0.717 54.081 54.840 -0.071 0.000 0.901 174 L CB 0.996 42.987 42.059 -0.114 0.000 1.369 174 L HN -0.063 nan 8.230 nan 0.000 0.415 175 Y N 4.237 124.560 120.300 0.038 0.000 2.326 175 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 175 Y C -0.072 175.858 175.900 0.051 0.000 1.023 175 Y CA -0.510 57.621 58.100 0.052 0.000 1.143 175 Y CB 1.861 40.335 38.460 0.024 0.000 1.183 175 Y HN 0.417 nan 8.280 nan 0.000 0.485 176 V N 3.251 123.274 119.914 0.182 0.000 2.760 176 V HA 0.980 5.100 4.120 -0.000 0.000 0.309 176 V C -0.395 175.720 176.094 0.034 0.000 1.077 176 V CA 0.134 62.502 62.300 0.114 0.000 0.910 176 V CB 1.533 33.420 31.823 0.106 0.000 1.008 176 V HN 0.934 nan 8.190 nan 0.000 0.424 177 G N 4.671 113.397 108.800 -0.124 0.000 2.335 177 G HA2 0.421 4.380 3.960 -0.000 0.000 0.291 177 G HA3 0.421 4.380 3.960 -0.000 0.000 0.291 177 G C -1.998 172.596 174.900 -0.509 0.000 1.261 177 G CA -0.594 44.393 45.100 -0.187 0.000 0.871 177 G HN 0.557 nan 8.290 nan 0.000 0.491 178 F N 1.143 120.910 119.950 -0.305 0.000 2.402 178 F HA 0.425 4.951 4.527 -0.000 0.000 0.355 178 F C 0.156 175.851 175.800 -0.175 0.000 1.123 178 F CA -0.519 57.251 58.000 -0.384 0.000 1.021 178 F CB 1.989 40.678 39.000 -0.517 0.000 1.160 178 F HN 0.413 nan 8.300 nan 0.000 0.451 179 D N 3.073 123.456 120.400 -0.027 0.000 2.451 179 D HA -0.074 4.566 4.640 -0.000 0.000 0.254 179 D C 1.405 177.838 176.300 0.221 0.000 1.204 179 D CA 0.650 54.634 54.000 -0.028 0.000 0.896 179 D CB 0.473 41.202 40.800 -0.117 0.000 1.136 179 D HN 0.450 nan 8.370 nan 0.000 0.499 180 H N 3.431 122.620 119.070 0.199 0.000 2.352 180 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 180 H C 1.872 177.315 175.328 0.191 0.000 1.097 180 H CA 1.543 57.665 56.048 0.123 0.000 1.311 180 H CB -0.328 29.303 29.762 -0.219 0.000 1.377 180 H HN 0.585 nan 8.280 nan 0.000 0.504 181 A N 1.065 124.017 122.820 0.220 0.000 1.933 181 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 181 A C 2.418 180.083 177.584 0.136 0.000 1.175 181 A CA 1.852 53.987 52.037 0.163 0.000 0.628 181 A CB -0.263 18.809 19.000 0.121 0.000 0.814 181 A HN 0.369 nan 8.150 nan 0.000 0.444 182 E N 0.200 120.475 120.200 0.125 0.000 2.047 182 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 182 E C 2.004 178.496 176.600 -0.180 0.000 0.987 182 E CA 1.708 58.137 56.400 0.049 0.000 0.799 182 E CB -0.941 28.852 29.700 0.156 0.000 0.752 182 E HN 0.355 nan 8.360 nan 0.000 0.449 183 G N -0.386 108.141 108.800 -0.454 0.000 2.440 183 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 183 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 183 G C 1.833 176.539 174.900 -0.323 0.000 1.154 183 G CA 1.092 45.578 45.100 -1.023 0.000 0.767 183 G HN 0.345 nan 8.290 nan 0.000 0.552 184 S N 0.129 115.960 115.700 0.218 0.000 2.383 184 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 184 S C 2.346 177.056 174.600 0.183 0.000 1.026 184 S CA 0.701 59.128 58.200 0.378 0.000 0.981 184 S CB -0.154 63.334 63.200 0.479 0.000 0.818 184 S HN 0.372 nan 8.310 nan 0.000 0.472 185 R N 1.125 121.658 120.500 0.056 0.000 2.096 185 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 185 R C 2.279 178.541 176.300 -0.064 0.000 1.127 185 R CA 1.269 57.355 56.100 -0.024 0.000 0.968 185 R CB -0.248 30.037 30.300 -0.026 0.000 0.861 185 R HN 0.534 nan 8.270 nan 0.000 0.440 186 E N 0.667 120.805 120.200 -0.103 0.000 2.051 186 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 186 E C 2.113 178.657 176.600 -0.094 0.000 0.991 186 E CA 0.999 57.318 56.400 -0.136 0.000 0.799 186 E CB -0.097 29.472 29.700 -0.218 0.000 0.748 186 E HN 0.271 nan 8.360 nan 0.000 0.449 187 L N 0.626 121.837 121.223 -0.020 0.000 2.042 187 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 187 L C 2.616 179.718 176.870 0.386 0.000 1.076 187 L CA 1.060 56.017 54.840 0.194 0.000 0.749 187 L CB -0.525 41.751 42.059 0.361 0.000 0.893 187 L HN 0.164 nan 8.230 nan 0.000 0.432 188 A N -0.441 122.523 122.820 0.239 0.000 1.902 188 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 188 A C 2.345 179.812 177.584 -0.195 0.000 1.181 188 A CA 2.340 54.272 52.037 -0.175 0.000 0.623 188 A CB -0.883 17.797 19.000 -0.534 0.000 0.818 188 A HN 0.407 nan 8.150 nan 0.000 0.443 189 T N -0.104 114.348 114.554 -0.170 0.000 2.821 189 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 189 T C 1.820 176.352 174.700 -0.279 0.000 1.046 189 T CA 1.444 63.417 62.100 -0.212 0.000 1.139 189 T CB -0.175 68.591 68.868 -0.170 0.000 0.871 189 T HN 0.462 nan 8.240 nan 0.000 0.454 190 E N 0.878 120.885 120.200 -0.322 0.000 2.006 190 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 190 E C 1.976 177.981 176.600 -0.992 0.000 0.993 190 E CA 0.962 56.955 56.400 -0.678 0.000 0.808 190 E CB -0.775 28.568 29.700 -0.595 0.000 0.764 190 E HN 0.502 nan 8.360 nan 0.000 0.449 191 F N 1.283 120.924 119.950 -0.515 0.000 2.085 191 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 191 F C 2.471 178.255 175.800 -0.026 0.000 1.096 191 F CA 1.552 59.413 58.000 -0.232 0.000 1.227 191 F CB -0.905 38.001 39.000 -0.157 0.000 0.983 191 F HN 0.187 nan 8.300 nan 0.000 0.482 192 G N -0.766 108.023 108.800 -0.019 0.000 2.499 192 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 192 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 192 G C 1.671 176.528 174.900 -0.071 0.000 1.109 192 G CA 0.924 45.938 45.100 -0.144 0.000 0.749 192 G HN 0.304 nan 8.290 nan 0.000 0.568 193 K N -0.644 119.623 120.400 -0.221 0.000 2.166 193 K HA 0.178 4.498 4.320 -0.000 0.000 0.201 193 K C 2.118 178.709 176.600 -0.016 0.000 1.052 193 K CA 0.348 56.528 56.287 -0.178 0.000 0.969 193 K CB -0.104 32.215 32.500 -0.301 0.000 0.761 193 K HN 0.466 nan 8.250 nan 0.000 0.459 194 F N -0.046 119.823 119.950 -0.136 0.000 2.325 194 F HA 0.036 4.562 4.527 -0.000 0.000 0.299 194 F C 0.578 176.074 175.800 -0.507 0.000 1.090 194 F CA -0.002 57.754 58.000 -0.408 0.000 1.392 194 F CB 0.169 38.755 39.000 -0.691 0.000 1.053 194 F HN -0.145 nan 8.300 nan 0.000 0.521 195 F N 0.461 120.590 119.950 0.299 0.000 2.532 195 F HA 0.406 4.933 4.527 -0.000 0.000 0.321 195 F C -2.205 173.768 175.800 0.288 0.000 1.089 195 F CA -2.892 55.251 58.000 0.239 0.000 0.926 195 F CB 1.113 40.188 39.000 0.124 0.000 1.168 195 F HN -0.384 nan 8.300 nan 0.000 0.459 196 P HA 0.137 nan 4.420 nan 0.000 0.276 196 P C -1.185 176.328 177.300 0.356 0.000 1.261 196 P CA -0.737 62.531 63.100 0.280 0.000 0.800 196 P CB 0.843 32.651 31.700 0.181 0.000 1.066 197 K N 0.475 121.009 120.400 0.223 0.000 2.469 197 K HA -0.044 4.276 4.320 -0.000 0.000 0.274 197 K C -0.001 176.656 176.600 0.094 0.000 0.983 197 K CA 0.132 56.482 56.287 0.105 0.000 0.974 197 K CB -0.369 32.005 32.500 -0.210 0.000 0.913 197 K HN 0.541 nan 8.250 nan 0.000 0.493 198 H N -2.079 117.192 119.070 0.336 0.000 3.428 198 H HA -0.122 4.434 4.556 -0.000 0.000 0.204 198 H C -0.610 174.796 175.328 0.129 0.000 1.078 198 H CA 1.031 57.216 56.048 0.228 0.000 1.183 198 H CB -2.265 27.578 29.762 0.136 0.000 1.132 198 H HN 0.807 nan 8.280 nan 0.000 0.323 199 T N 2.225 116.816 114.554 0.061 0.000 2.946 199 T HA 0.132 4.482 4.350 -0.000 0.000 0.311 199 T C 0.549 175.220 174.700 -0.049 0.000 1.063 199 T CA 0.174 62.134 62.100 -0.234 0.000 1.139 199 T CB 0.524 68.977 68.868 -0.692 0.000 0.994 199 T HN 0.063 nan 8.240 nan 0.000 0.547 200 Y N 2.947 123.111 120.300 -0.225 0.000 2.308 200 Y HA 0.495 5.045 4.550 -0.000 0.000 0.329 200 Y C 0.216 175.898 175.900 -0.363 0.000 1.111 200 Y CA -1.926 56.056 58.100 -0.197 0.000 1.179 200 Y CB 0.413 38.783 38.460 -0.150 0.000 1.201 200 Y HN 0.677 nan 8.280 nan 0.000 0.483 201 Y N -1.603 118.409 120.300 -0.480 0.000 2.638 201 Y HA 0.809 5.359 4.550 -0.000 0.000 0.335 201 Y C -1.123 174.486 175.900 -0.484 0.000 1.155 201 Y CA -1.027 56.585 58.100 -0.813 0.000 1.046 201 Y CB 1.282 38.691 38.460 -1.751 0.000 1.303 201 Y HN 0.351 nan 8.280 nan 0.000 0.460 202 S N 0.596 116.012 115.700 -0.473 0.000 2.677 202 S HA 0.825 5.295 4.470 -0.000 0.000 0.304 202 S C -1.497 172.968 174.600 -0.225 0.000 1.108 202 S CA -0.784 57.176 58.200 -0.400 0.000 0.944 202 S CB 2.082 65.140 63.200 -0.238 0.000 1.127 202 S HN 0.578 nan 8.310 nan 0.000 0.511 203 V N 2.171 121.947 119.914 -0.231 0.000 2.638 203 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 203 V C -1.233 174.723 176.094 -0.231 0.000 1.052 203 V CA -0.581 61.599 62.300 -0.200 0.000 0.885 203 V CB 1.593 33.210 31.823 -0.344 0.000 0.999 203 V HN 0.666 nan 8.190 nan 0.000 0.424 204 L N 5.409 126.534 121.223 -0.164 0.000 2.294 204 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 204 L C -0.548 176.291 176.870 -0.051 0.000 1.015 204 L CA -0.416 54.371 54.840 -0.088 0.000 0.831 204 L CB 0.717 42.748 42.059 -0.047 0.000 1.217 204 L HN 0.535 nan 8.230 nan 0.000 0.420 205 Y N 1.470 121.776 120.300 0.010 0.000 2.260 205 Y HA 0.120 4.670 4.550 -0.000 0.000 0.339 205 Y C 0.771 176.783 175.900 0.187 0.000 1.317 205 Y CA -0.245 57.892 58.100 0.061 0.000 1.514 205 Y CB 0.798 39.225 38.460 -0.056 0.000 1.382 205 Y HN 0.378 nan 8.280 nan 0.000 0.581 206 F N 0.461 120.559 119.950 0.247 0.000 2.110 206 F HA 0.093 4.620 4.527 -0.000 0.000 0.267 206 F C 0.785 176.720 175.800 0.224 0.000 1.141 206 F CA -0.475 57.612 58.000 0.146 0.000 1.197 206 F CB -0.089 38.936 39.000 0.041 0.000 1.674 206 F HN 0.489 nan 8.300 nan 0.000 0.512 207 S N 0.002 115.558 115.700 -0.241 0.000 2.608 207 S HA 0.126 4.596 4.470 -0.000 0.000 0.261 207 S C -0.272 174.325 174.600 -0.005 0.000 1.314 207 S CA -0.862 57.265 58.200 -0.122 0.000 0.992 207 S CB 0.286 63.310 63.200 -0.294 0.000 0.935 207 S HN 0.539 nan 8.310 nan 0.000 0.564 208 E N 0.447 120.479 120.200 -0.280 0.000 2.414 208 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 208 E C 0.608 177.093 176.600 -0.191 0.000 1.000 208 E CA 0.818 56.903 56.400 -0.524 0.000 0.914 208 E CB 0.331 29.602 29.700 -0.714 0.000 0.948 208 E HN 0.897 nan 8.360 nan 0.000 0.444 209 G N 1.807 110.533 108.800 -0.122 0.000 2.320 209 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.274 209 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.274 209 G C -0.334 174.603 174.900 0.062 0.000 1.324 209 G CA -0.181 44.924 45.100 0.008 0.000 0.957 209 G HN 0.561 nan 8.290 nan 0.000 0.481 210 Y N 0.861 121.151 120.300 -0.016 0.000 2.145 210 Y HA -0.034 4.516 4.550 -0.000 0.000 0.286 210 Y C 2.817 178.614 175.900 -0.171 0.000 1.145 210 Y CA 2.565 60.617 58.100 -0.079 0.000 1.148 210 Y CB -0.097 38.317 38.460 -0.076 0.000 0.981 210 Y HN 0.334 nan 8.280 nan 0.000 0.507 211 I N -0.092 120.290 120.570 -0.314 0.000 2.163 211 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 211 I C 2.489 178.362 176.117 -0.407 0.000 1.085 211 I CA 1.719 62.635 61.300 -0.640 0.000 1.347 211 I CB -1.718 35.841 38.000 -0.736 0.000 1.044 211 I HN 0.231 nan 8.210 nan 0.000 0.408 212 S N 0.786 116.433 115.700 -0.089 0.000 2.370 212 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 212 S C 1.579 176.183 174.600 0.006 0.000 1.033 212 S CA 1.485 59.728 58.200 0.071 0.000 1.011 212 S CB -0.273 63.010 63.200 0.139 0.000 0.852 212 S HN 0.457 nan 8.310 nan 0.000 0.457 213 D N 1.177 121.517 120.400 -0.100 0.000 2.084 213 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 213 D C 2.229 178.461 176.300 -0.113 0.000 0.990 213 D CA 1.635 55.587 54.000 -0.080 0.000 0.826 213 D CB -0.761 39.993 40.800 -0.076 0.000 0.971 213 D HN 0.474 nan 8.370 nan 0.000 0.453 214 V N -1.213 118.507 119.914 -0.325 0.000 2.719 214 V HA 0.026 4.146 4.120 -0.000 0.000 0.252 214 V C 2.088 178.111 176.094 -0.118 0.000 1.065 214 V CA 0.932 63.064 62.300 -0.279 0.000 1.086 214 V CB -0.435 31.076 31.823 -0.520 0.000 0.700 214 V HN -0.014 nan 8.190 nan 0.000 0.467 215 R N 1.042 121.440 120.500 -0.171 0.000 2.064 215 R HA 0.235 4.575 4.340 -0.000 0.000 0.221 215 R C 2.538 179.010 176.300 0.285 0.000 1.136 215 R CA 1.173 57.280 56.100 0.011 0.000 0.980 215 R CB -0.781 29.303 30.300 -0.360 0.000 0.876 215 R HN 0.550 nan 8.270 nan 0.000 0.437 216 G N 1.282 110.264 108.800 0.304 0.000 2.424 216 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.214 216 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.214 216 G C 0.903 176.025 174.900 0.371 0.000 1.202 216 G CA 0.673 46.049 45.100 0.460 0.000 0.793 216 G HN 0.149 nan 8.290 nan 0.000 0.534 217 D N 0.386 120.987 120.400 0.335 0.000 2.178 217 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 217 D C 2.646 179.050 176.300 0.174 0.000 0.980 217 D CA 1.282 55.421 54.000 0.231 0.000 0.842 217 D CB -0.391 40.501 40.800 0.154 0.000 0.948 217 D HN 0.208 nan 8.370 nan 0.000 0.472 218 T N 0.599 115.245 114.554 0.154 0.000 2.720 218 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 218 T C 1.696 176.466 174.700 0.117 0.000 1.037 218 T CA 0.726 62.907 62.100 0.135 0.000 1.144 218 T CB -0.383 68.562 68.868 0.129 0.000 0.864 218 T HN 0.171 nan 8.240 nan 0.000 0.444 219 F N 1.260 121.182 119.950 -0.048 0.000 2.128 219 F HA 0.072 4.598 4.527 -0.000 0.000 0.295 219 F C 1.987 177.695 175.800 -0.153 0.000 1.100 219 F CA 0.824 58.684 58.000 -0.233 0.000 1.260 219 F CB -0.316 38.244 39.000 -0.733 0.000 1.009 219 F HN 0.041 nan 8.300 nan 0.000 0.476 220 I N -0.158 120.535 120.570 0.204 0.000 2.151 220 I HA -0.397 3.773 4.170 -0.000 0.000 0.243 220 I C 2.626 178.805 176.117 0.104 0.000 1.080 220 I CA 1.994 63.433 61.300 0.231 0.000 1.339 220 I CB -0.851 37.307 38.000 0.264 0.000 1.039 220 I HN 0.307 nan 8.210 nan 0.000 0.409 221 H N 0.451 119.514 119.070 -0.012 0.000 2.357 221 H HA -0.217 4.339 4.556 -0.000 0.000 0.301 221 H C 2.345 177.601 175.328 -0.120 0.000 1.082 221 H CA 1.941 57.965 56.048 -0.039 0.000 1.342 221 H CB 0.215 29.969 29.762 -0.012 0.000 1.389 221 H HN 0.401 nan 8.280 nan 0.000 0.511 222 Q N 0.302 119.975 119.800 -0.213 0.000 2.046 222 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 222 Q C 2.426 178.163 176.000 -0.439 0.000 0.975 222 Q CA 1.641 57.243 55.803 -0.335 0.000 0.836 222 Q CB -0.006 28.543 28.738 -0.315 0.000 0.896 222 Q HN 0.254 nan 8.270 nan 0.000 0.428 223 V N 1.383 120.955 119.914 -0.571 0.000 2.407 223 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 223 V C 1.733 177.549 176.094 -0.462 0.000 1.055 223 V CA 2.078 63.960 62.300 -0.698 0.000 1.049 223 V CB -0.604 30.655 31.823 -0.940 0.000 0.662 223 V HN 0.468 nan 8.190 nan 0.000 0.455 224 N N -0.511 118.049 118.700 -0.233 0.000 2.109 224 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 224 N C 2.097 177.503 175.510 -0.173 0.000 1.034 224 N CA 1.164 54.157 53.050 -0.094 0.000 0.846 224 N CB -0.192 38.305 38.487 0.017 0.000 1.010 224 N HN 0.343 nan 8.380 nan 0.000 0.425 225 R N 1.226 121.564 120.500 -0.270 0.000 2.070 225 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 225 R C 0.789 176.945 176.300 -0.240 0.000 1.137 225 R CA 1.863 57.799 56.100 -0.273 0.000 0.945 225 R CB -0.026 30.042 30.300 -0.386 0.000 0.845 225 R HN 0.174 nan 8.270 nan 0.000 0.430 226 D N -0.640 119.582 120.400 -0.298 0.000 2.240 226 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 226 D C 0.682 176.793 176.300 -0.315 0.000 0.963 226 D CA 1.081 54.910 54.000 -0.285 0.000 0.863 226 D CB 0.024 40.639 40.800 -0.309 0.000 0.973 226 D HN 0.382 nan 8.370 nan 0.000 0.501 227 N N -0.096 118.341 118.700 -0.440 0.000 2.171 227 N HA 0.079 4.818 4.740 -0.000 0.000 0.212 227 N C -0.460 174.854 175.510 -0.327 0.000 1.184 227 N CA -0.209 52.521 53.050 -0.533 0.000 0.888 227 N CB 0.526 38.283 38.487 -1.218 0.000 1.038 227 N HN -0.132 nan 8.380 nan 0.000 0.517 228 N N 0.928 119.494 118.700 -0.223 0.000 2.710 228 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 228 N C -0.969 174.636 175.510 0.158 0.000 1.059 228 N CA 0.788 53.786 53.050 -0.086 0.000 0.720 228 N CB -1.236 37.097 38.487 -0.257 0.000 0.983 228 N HN 0.408 nan 8.380 nan 0.000 0.544 229 F N 0.813 120.759 119.950 -0.006 0.000 2.496 229 F HA 0.089 4.616 4.527 -0.000 0.000 0.344 229 F C 1.237 177.191 175.800 0.256 0.000 1.155 229 F CA -0.274 57.798 58.000 0.120 0.000 1.302 229 F CB 0.646 39.645 39.000 -0.002 0.000 1.159 229 F HN -0.123 nan 8.300 nan 0.000 0.595 230 E N 2.528 123.031 120.200 0.507 0.000 2.155 230 E HA 0.230 4.580 4.350 -0.000 0.000 0.264 230 E C -1.226 175.379 176.600 0.008 0.000 0.886 230 E CA -1.008 55.551 56.400 0.266 0.000 0.752 230 E CB 2.307 32.146 29.700 0.231 0.000 1.133 230 E HN 0.280 nan 8.360 nan 0.000 0.414 231 L N 3.442 124.534 121.223 -0.218 0.000 2.319 231 L HA 0.058 4.398 4.340 -0.000 0.000 0.280 231 L C 0.839 177.377 176.870 -0.553 0.000 1.099 231 L CA 0.505 54.912 54.840 -0.722 0.000 0.828 231 L CB 0.763 42.463 42.059 -0.598 0.000 1.150 231 L HN 0.526 nan 8.230 nan 0.000 0.442 232 Q N 2.410 121.826 119.800 -0.640 0.000 2.259 232 Q HA 0.224 4.564 4.340 -0.000 0.000 0.201 232 Q C 0.154 175.741 176.000 -0.689 0.000 0.938 232 Q CA 0.889 56.342 55.803 -0.583 0.000 0.872 232 Q CB 0.272 28.706 28.738 -0.507 0.000 0.971 232 Q HN 0.798 nan 8.270 nan 0.000 0.494 233 S N -1.563 113.769 115.700 -0.614 0.000 2.578 233 S HA 0.784 5.254 4.470 -0.000 0.000 0.272 233 S C -1.714 172.678 174.600 -0.346 0.000 1.145 233 S CA -0.347 57.535 58.200 -0.530 0.000 0.835 233 S CB 1.682 64.509 63.200 -0.622 0.000 1.104 233 S HN 0.184 nan 8.310 nan 0.000 0.458 234 A N 1.045 123.692 122.820 -0.287 0.000 2.549 234 A HA 0.834 5.154 4.320 -0.000 0.000 0.297 234 A C -2.211 175.234 177.584 -0.232 0.000 1.061 234 A CA -0.652 51.224 52.037 -0.268 0.000 0.690 234 A CB 1.169 19.947 19.000 -0.370 0.000 1.287 234 A HN 0.963 nan 8.150 nan 0.000 0.402 235 Y N -0.079 120.096 120.300 -0.209 0.000 2.421 235 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 235 Y C -0.674 175.233 175.900 0.012 0.000 0.996 235 Y CA -0.534 57.527 58.100 -0.065 0.000 1.046 235 Y CB 1.668 40.104 38.460 -0.041 0.000 1.226 235 Y HN 0.679 nan 8.280 nan 0.000 0.445 236 Y N 1.598 122.088 120.300 0.317 0.000 2.336 236 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 236 Y C 1.070 177.069 175.900 0.164 0.000 1.211 236 Y CA 0.119 58.361 58.100 0.237 0.000 1.346 236 Y CB 1.169 39.676 38.460 0.079 0.000 1.271 236 Y HN 0.633 nan 8.280 nan 0.000 0.538 237 T N -1.913 112.808 114.554 0.278 0.000 2.807 237 T HA 0.423 4.773 4.350 -0.000 0.000 0.277 237 T C 0.066 174.776 174.700 0.017 0.000 1.006 237 T CA -1.180 60.995 62.100 0.126 0.000 1.006 237 T CB 1.540 70.458 68.868 0.083 0.000 1.274 237 T HN 0.562 nan 8.240 nan 0.000 0.569 238 K N 0.374 120.755 120.400 -0.032 0.000 2.446 238 K HA 0.507 4.827 4.320 -0.000 0.000 0.203 238 K C 0.881 177.364 176.600 -0.194 0.000 1.027 238 K CA 0.280 56.510 56.287 -0.094 0.000 1.166 238 K CB 0.182 32.657 32.500 -0.040 0.000 0.869 238 K HN 0.860 nan 8.250 nan 0.000 0.504 239 A N 1.335 123.986 122.820 -0.282 0.000 2.847 239 A HA -0.188 4.132 4.320 -0.000 0.000 0.263 239 A C 0.546 178.063 177.584 -0.110 0.000 1.391 239 A CA 1.480 53.261 52.037 -0.428 0.000 0.866 239 A CB -2.569 15.822 19.000 -1.014 0.000 1.057 239 A HN 0.489 nan 8.150 nan 0.000 0.673 240 T N -4.271 110.262 114.554 -0.034 0.000 2.942 240 T HA 0.685 5.035 4.350 -0.000 0.000 0.289 240 T C 0.733 175.466 174.700 0.055 0.000 1.044 240 T CA -0.023 62.093 62.100 0.026 0.000 1.023 240 T CB 1.807 70.685 68.868 0.017 0.000 1.123 240 T HN 0.359 nan 8.240 nan 0.000 0.512 241 K N -0.082 120.357 120.400 0.065 0.000 2.032 241 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 241 K C 2.256 178.906 176.600 0.083 0.000 1.048 241 K CA 1.671 58.002 56.287 0.073 0.000 0.927 241 K CB -0.274 32.260 32.500 0.057 0.000 0.712 241 K HN 0.626 nan 8.250 nan 0.000 0.441 242 Q N 1.011 120.844 119.800 0.055 0.000 2.029 242 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 242 Q C 1.971 178.047 176.000 0.127 0.000 0.999 242 Q CA 2.949 58.793 55.803 0.068 0.000 0.857 242 Q CB -0.601 28.155 28.738 0.031 0.000 0.926 242 Q HN 0.445 nan 8.270 nan 0.000 0.415 243 S N -1.426 114.322 115.700 0.080 0.000 2.423 243 S HA -0.025 4.444 4.470 -0.000 0.000 0.231 243 S C 2.033 176.673 174.600 0.066 0.000 1.014 243 S CA 0.925 59.167 58.200 0.070 0.000 0.965 243 S CB -0.874 62.349 63.200 0.039 0.000 0.785 243 S HN 0.511 nan 8.310 nan 0.000 0.495 244 G N 0.401 109.248 108.800 0.077 0.000 2.418 244 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 244 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 244 G C 1.227 176.163 174.900 0.060 0.000 1.158 244 G CA 0.874 46.012 45.100 0.064 0.000 0.771 244 G HN 0.606 nan 8.290 nan 0.000 0.545 245 Y N 1.842 122.134 120.300 -0.014 0.000 2.089 245 Y HA -0.141 4.408 4.550 -0.000 0.000 0.282 245 Y C 2.502 178.376 175.900 -0.043 0.000 1.139 245 Y CA 2.139 60.226 58.100 -0.022 0.000 1.123 245 Y CB -0.199 38.255 38.460 -0.009 0.000 0.980 245 Y HN 0.168 nan 8.280 nan 0.000 0.493 246 D N 0.372 120.790 120.400 0.031 0.000 2.123 246 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 246 D C 2.257 178.449 176.300 -0.180 0.000 0.992 246 D CA 1.645 55.604 54.000 -0.068 0.000 0.833 246 D CB -0.643 40.196 40.800 0.065 0.000 0.954 246 D HN 0.524 nan 8.370 nan 0.000 0.455 247 A N 1.017 123.742 122.820 -0.158 0.000 1.898 247 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 247 A C 2.339 179.623 177.584 -0.500 0.000 1.181 247 A CA 2.150 54.007 52.037 -0.300 0.000 0.620 247 A CB -0.718 18.193 19.000 -0.149 0.000 0.819 247 A HN 0.233 nan 8.150 nan 0.000 0.442 248 A N 0.003 122.621 122.820 -0.336 0.000 1.883 248 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 248 A C 2.135 179.527 177.584 -0.321 0.000 1.186 248 A CA 1.812 53.666 52.037 -0.305 0.000 0.624 248 A CB -0.416 18.463 19.000 -0.202 0.000 0.822 248 A HN 0.432 nan 8.150 nan 0.000 0.444 249 K N -0.245 119.934 120.400 -0.369 0.000 1.991 249 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 249 K C 2.378 178.833 176.600 -0.242 0.000 1.049 249 K CA 1.397 57.494 56.287 -0.317 0.000 0.932 249 K CB -0.824 31.442 32.500 -0.389 0.000 0.717 249 K HN 0.442 nan 8.250 nan 0.000 0.441 250 A N 1.356 124.018 122.820 -0.263 0.000 1.892 250 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 250 A C 2.460 179.912 177.584 -0.220 0.000 1.188 250 A CA 2.505 54.423 52.037 -0.199 0.000 0.631 250 A CB -0.879 18.022 19.000 -0.164 0.000 0.822 250 A HN 0.364 nan 8.150 nan 0.000 0.447 251 S N -0.629 114.763 115.700 -0.514 0.000 2.348 251 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 251 S C 1.915 176.489 174.600 -0.044 0.000 1.033 251 S CA 1.609 59.629 58.200 -0.300 0.000 1.010 251 S CB -0.475 62.437 63.200 -0.479 0.000 0.891 251 S HN 0.471 nan 8.310 nan 0.000 0.442 252 L N 1.090 122.244 121.223 -0.115 0.000 2.141 252 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 252 L C 2.771 179.603 176.870 -0.064 0.000 1.094 252 L CA 0.988 55.788 54.840 -0.067 0.000 0.763 252 L CB -0.534 41.476 42.059 -0.083 0.000 0.908 252 L HN 0.396 nan 8.230 nan 0.000 0.437 253 A N -0.405 122.364 122.820 -0.084 0.000 2.067 253 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 253 A C 2.369 179.892 177.584 -0.101 0.000 1.158 253 A CA 1.689 53.679 52.037 -0.078 0.000 0.661 253 A CB -0.215 18.741 19.000 -0.073 0.000 0.801 253 A HN 0.355 nan 8.150 nan 0.000 0.452 254 K N -1.778 118.542 120.400 -0.133 0.000 2.399 254 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 254 K C -0.254 175.963 176.600 -0.638 0.000 1.117 254 K CA 0.215 56.300 56.287 -0.337 0.000 0.965 254 K CB 0.378 32.705 32.500 -0.288 0.000 0.983 254 K HN 0.584 nan 8.250 nan 0.000 0.531 255 H N 0.501 119.554 119.070 -0.029 0.000 2.439 255 H HA 0.171 4.727 4.556 -0.000 0.000 0.228 255 H C -2.278 173.021 175.328 -0.048 0.000 1.423 255 H CA -1.443 54.575 56.048 -0.049 0.000 1.386 255 H CB 1.325 31.043 29.762 -0.073 0.000 1.641 255 H HN 0.150 nan 8.280 nan 0.000 0.508 256 P HA -0.128 nan 4.420 nan 0.000 0.223 256 P C 0.580 177.902 177.300 0.037 0.000 1.144 256 P CA 1.028 64.136 63.100 0.014 0.000 0.783 256 P CB 0.434 32.133 31.700 -0.002 0.000 0.771 257 D N 0.952 121.392 120.400 0.067 0.000 2.638 257 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 257 D C -0.360 176.030 176.300 0.150 0.000 1.176 257 D CA -0.530 53.536 54.000 0.110 0.000 0.996 257 D CB -0.345 40.549 40.800 0.156 0.000 1.012 257 D HN -0.089 nan 8.370 nan 0.000 0.515 258 V N -0.634 119.319 119.914 0.064 0.000 3.040 258 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 258 V C 0.311 176.395 176.094 -0.017 0.000 1.115 258 V CA -0.767 61.537 62.300 0.007 0.000 0.998 258 V CB 2.298 34.064 31.823 -0.094 0.000 1.042 258 V HN -0.128 nan 8.190 nan 0.000 0.433 259 D N 0.844 121.182 120.400 -0.104 0.000 2.380 259 D HA 0.280 4.920 4.640 -0.000 0.000 0.212 259 D C 0.003 176.330 176.300 0.046 0.000 1.021 259 D CA 1.386 55.349 54.000 -0.062 0.000 0.884 259 D CB 0.545 41.210 40.800 -0.226 0.000 1.001 259 D HN 0.676 nan 8.370 nan 0.000 0.506 260 F N -0.952 118.902 119.950 -0.159 0.000 2.645 260 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 260 F C -1.511 174.300 175.800 0.019 0.000 1.102 260 F CA -1.385 56.614 58.000 -0.001 0.000 0.952 260 F CB 1.131 40.191 39.000 0.099 0.000 1.326 260 F HN -0.387 nan 8.300 nan 0.000 0.456 261 I N 2.847 123.559 120.570 0.236 0.000 2.406 261 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 261 I C -1.495 174.759 176.117 0.229 0.000 0.999 261 I CA -0.999 60.369 61.300 0.113 0.000 1.124 261 I CB 1.891 39.918 38.000 0.044 0.000 1.289 261 I HN 0.729 nan 8.210 nan 0.000 0.441 262 Y N 6.694 126.987 120.300 -0.012 0.000 2.341 262 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 262 Y C -0.096 175.728 175.900 -0.126 0.000 0.997 262 Y CA -0.630 57.346 58.100 -0.207 0.000 1.149 262 Y CB 1.031 39.109 38.460 -0.637 0.000 1.171 262 Y HN 0.607 nan 8.280 nan 0.000 0.494 263 A N 4.315 126.813 122.820 -0.537 0.000 2.325 263 A HA 0.462 4.782 4.320 -0.000 0.000 0.333 263 A C 0.002 177.247 177.584 -0.565 0.000 1.155 263 A CA -0.631 51.182 52.037 -0.374 0.000 0.814 263 A CB 0.559 19.481 19.000 -0.131 0.000 1.206 263 A HN 1.020 nan 8.150 nan 0.000 0.482 264 C N 0.925 120.058 119.300 -0.279 0.000 2.799 264 C HA 0.411 4.871 4.460 -0.000 0.000 0.267 264 C C 1.292 176.133 174.990 -0.248 0.000 1.257 264 C CA 0.627 59.485 59.018 -0.267 0.000 1.702 264 C CB -1.665 26.039 27.740 -0.061 0.000 1.934 264 C HN 0.944 nan 8.230 nan 0.000 0.594 265 S N -1.976 113.718 115.700 -0.010 0.000 2.625 265 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 265 S C 0.320 175.016 174.600 0.160 0.000 1.161 265 S CA -0.081 58.161 58.200 0.071 0.000 0.820 265 S CB 0.926 64.236 63.200 0.183 0.000 1.137 265 S HN 0.037 nan 8.310 nan 0.000 0.470 266 T N 1.475 116.141 114.554 0.187 0.000 2.674 266 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 266 T C 0.888 175.680 174.700 0.153 0.000 1.039 266 T CA 2.289 64.493 62.100 0.173 0.000 1.150 266 T CB -0.843 68.132 68.868 0.178 0.000 0.864 266 T HN 0.727 nan 8.240 nan 0.000 0.427 267 D N 0.628 121.132 120.400 0.174 0.000 2.117 267 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 267 D C 2.202 178.575 176.300 0.122 0.000 0.982 267 D CA 0.503 54.590 54.000 0.144 0.000 0.828 267 D CB -0.572 40.319 40.800 0.152 0.000 0.967 267 D HN 0.171 nan 8.370 nan 0.000 0.464 268 V N 1.109 121.104 119.914 0.135 0.000 2.343 268 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 268 V C 2.451 178.593 176.094 0.079 0.000 1.051 268 V CA 1.779 64.141 62.300 0.103 0.000 1.036 268 V CB -0.865 31.028 31.823 0.116 0.000 0.654 268 V HN 0.219 nan 8.190 nan 0.000 0.451 269 A N -0.146 122.723 122.820 0.081 0.000 1.908 269 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 269 A C 2.198 179.828 177.584 0.077 0.000 1.181 269 A CA 1.919 53.996 52.037 0.067 0.000 0.627 269 A CB -0.513 18.532 19.000 0.075 0.000 0.818 269 A HN 0.526 nan 8.150 nan 0.000 0.445 270 L N -1.071 120.204 121.223 0.087 0.000 2.179 270 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 270 L C 2.813 179.739 176.870 0.093 0.000 1.096 270 L CA 0.750 55.640 54.840 0.083 0.000 0.779 270 L CB -0.864 41.243 42.059 0.079 0.000 0.922 270 L HN 0.480 nan 8.230 nan 0.000 0.443 271 G N 0.242 109.104 108.800 0.104 0.000 2.446 271 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 271 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 271 G C 1.770 176.771 174.900 0.168 0.000 1.168 271 G CA 0.869 46.059 45.100 0.151 0.000 0.771 271 G HN 0.446 nan 8.290 nan 0.000 0.551 272 A N -0.110 122.765 122.820 0.091 0.000 2.019 272 A HA 0.124 4.444 4.320 -0.000 0.000 0.219 272 A C 2.580 180.200 177.584 0.059 0.000 1.164 272 A CA 1.688 53.750 52.037 0.042 0.000 0.644 272 A CB -0.443 18.566 19.000 0.014 0.000 0.805 272 A HN 0.264 nan 8.150 nan 0.000 0.449 273 V N 0.624 120.587 119.914 0.081 0.000 2.261 273 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 273 V C 2.222 178.371 176.094 0.092 0.000 1.047 273 V CA 2.326 64.673 62.300 0.079 0.000 1.015 273 V CB -0.805 31.062 31.823 0.074 0.000 0.642 273 V HN 0.516 nan 8.190 nan 0.000 0.446 274 D N 0.749 121.226 120.400 0.129 0.000 2.106 274 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 274 D C 2.224 178.653 176.300 0.215 0.000 0.997 274 D CA 1.889 55.993 54.000 0.173 0.000 0.834 274 D CB -0.624 40.298 40.800 0.202 0.000 0.956 274 D HN 0.435 nan 8.370 nan 0.000 0.448 275 A N 0.591 123.538 122.820 0.211 0.000 1.948 275 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 275 A C 2.426 180.001 177.584 -0.014 0.000 1.177 275 A CA 1.170 53.189 52.037 -0.030 0.000 0.636 275 A CB -0.840 17.966 19.000 -0.323 0.000 0.815 275 A HN 0.243 nan 8.150 nan 0.000 0.449 276 L N -1.106 120.126 121.223 0.015 0.000 2.093 276 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 276 L C 3.091 179.982 176.870 0.035 0.000 1.085 276 L CA 0.883 55.735 54.840 0.020 0.000 0.755 276 L CB -0.601 41.480 42.059 0.037 0.000 0.904 276 L HN 0.446 nan 8.230 nan 0.000 0.435 277 A N 0.292 123.144 122.820 0.053 0.000 1.845 277 A HA -0.280 4.040 4.320 -0.000 0.000 0.215 277 A C 2.256 179.870 177.584 0.049 0.000 1.195 277 A CA 1.919 53.987 52.037 0.052 0.000 0.616 277 A CB -0.659 18.376 19.000 0.059 0.000 0.832 277 A HN 0.466 nan 8.150 nan 0.000 0.443 278 E N -0.046 120.196 120.200 0.069 0.000 2.070 278 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 278 E C 1.584 178.205 176.600 0.035 0.000 1.004 278 E CA 1.567 58.008 56.400 0.068 0.000 0.805 278 E CB -0.275 29.499 29.700 0.124 0.000 0.744 278 E HN 0.613 nan 8.360 nan 0.000 0.451 279 L N -0.178 121.054 121.223 0.015 0.000 2.599 279 L HA 0.214 4.553 4.340 -0.000 0.000 0.230 279 L C 1.239 178.114 176.870 0.008 0.000 1.141 279 L CA 0.185 55.025 54.840 -0.000 0.000 0.877 279 L CB -0.188 41.856 42.059 -0.025 0.000 1.009 279 L HN 0.359 nan 8.230 nan 0.000 0.447 280 G N 1.596 110.406 108.800 0.018 0.000 2.338 280 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 280 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 280 G C 0.339 175.252 174.900 0.021 0.000 1.040 280 G CA -0.021 45.092 45.100 0.021 0.000 1.004 280 G HN 0.346 nan 8.290 nan 0.000 0.509 281 R N -0.330 120.184 120.500 0.024 0.000 3.135 281 R HA 0.238 4.578 4.340 -0.000 0.000 0.343 281 R C 0.742 177.070 176.300 0.046 0.000 1.227 281 R CA -0.232 55.886 56.100 0.031 0.000 1.227 281 R CB 0.362 30.675 30.300 0.022 0.000 1.436 281 R HN 0.536 nan 8.270 nan 0.000 0.595 282 E N 0.697 120.925 120.200 0.046 0.000 2.511 282 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 282 E C 1.230 177.870 176.600 0.068 0.000 1.066 282 E CA 0.627 57.061 56.400 0.056 0.000 0.871 282 E CB 0.097 29.824 29.700 0.044 0.000 0.863 282 E HN 0.371 nan 8.360 nan 0.000 0.520 283 D N 0.863 121.303 120.400 0.067 0.000 2.263 283 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 283 D C 0.524 176.902 176.300 0.131 0.000 0.971 283 D CA 0.544 54.595 54.000 0.085 0.000 0.867 283 D CB 0.046 40.888 40.800 0.070 0.000 0.929 283 D HN 0.252 nan 8.370 nan 0.000 0.492 284 I N 1.370 122.015 120.570 0.125 0.000 2.337 284 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 284 I C 0.767 177.018 176.117 0.223 0.000 1.046 284 I CA -0.505 60.895 61.300 0.166 0.000 1.324 284 I CB 1.244 39.311 38.000 0.110 0.000 1.409 284 I HN -0.072 nan 8.210 nan 0.000 0.494 285 M N 7.511 127.323 119.600 0.353 0.000 2.238 285 M HA 0.413 4.893 4.480 -0.000 0.000 0.347 285 M C -0.813 175.753 176.300 0.444 0.000 1.173 285 M CA 0.368 55.915 55.300 0.411 0.000 1.147 285 M CB 1.032 34.005 32.600 0.622 0.000 1.547 285 M HN 0.587 nan 8.290 nan 0.000 0.455 286 I N 4.707 125.490 120.570 0.356 0.000 2.913 286 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 286 I C -1.367 174.929 176.117 0.298 0.000 1.246 286 I CA -0.752 60.745 61.300 0.328 0.000 1.010 286 I CB 2.118 40.232 38.000 0.190 0.000 1.259 286 I HN 0.826 nan 8.210 nan 0.000 0.434 287 N N 4.641 123.515 118.700 0.291 0.000 2.404 287 N HA 0.561 5.301 4.740 -0.000 0.000 0.297 287 N C -0.598 174.972 175.510 0.099 0.000 1.163 287 N CA -0.508 52.671 53.050 0.216 0.000 0.864 287 N CB 2.164 40.849 38.487 0.331 0.000 1.247 287 N HN 0.666 nan 8.380 nan 0.000 0.510 288 G N -0.913 107.928 108.800 0.069 0.000 2.511 288 G HA2 0.480 4.440 3.960 -0.000 0.000 0.316 288 G HA3 0.480 4.440 3.960 -0.000 0.000 0.316 288 G C -1.797 173.149 174.900 0.075 0.000 1.210 288 G CA -0.892 44.254 45.100 0.076 0.000 0.969 288 G HN 0.630 nan 8.290 nan 0.000 0.492 289 W N -0.004 121.284 121.300 -0.020 0.000 2.604 289 W HA 0.510 5.169 4.660 -0.000 0.000 0.302 289 W C 0.534 177.052 176.519 -0.001 0.000 1.013 289 W CA 0.159 57.488 57.345 -0.027 0.000 1.338 289 W CB 1.288 30.699 29.460 -0.081 0.000 1.233 289 W HN 1.150 nan 8.180 nan 0.000 0.390 290 G N 1.393 110.304 108.800 0.186 0.000 2.905 290 G HA2 0.077 4.037 3.960 -0.000 0.000 0.196 290 G HA3 0.077 4.037 3.960 -0.000 0.000 0.196 290 G C 0.785 175.723 174.900 0.062 0.000 1.044 290 G CA -0.004 45.212 45.100 0.192 0.000 0.778 290 G HN 1.543 nan 8.290 nan 0.000 0.474 291 G N 0.702 109.541 108.800 0.065 0.000 2.272 291 G HA2 0.259 4.219 3.960 -0.000 0.000 0.280 291 G HA3 0.259 4.219 3.960 -0.000 0.000 0.280 291 G C 1.160 176.152 174.900 0.153 0.000 1.067 291 G CA 1.022 46.158 45.100 0.060 0.000 0.902 291 G HN 1.864 nan 8.290 nan 0.000 0.500 292 G N -0.617 108.295 108.800 0.188 0.000 2.588 292 G HA2 0.524 4.484 3.960 -0.000 0.000 0.278 292 G HA3 0.524 4.484 3.960 -0.000 0.000 0.278 292 G C 1.309 176.325 174.900 0.193 0.000 1.307 292 G CA 0.726 45.971 45.100 0.242 0.000 1.016 292 G HN 0.660 nan 8.290 nan 0.000 0.503 293 S N 0.115 115.872 115.700 0.094 0.000 2.353 293 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 293 S C 2.803 177.442 174.600 0.065 0.000 1.035 293 S CA 1.608 59.846 58.200 0.063 0.000 1.025 293 S CB -0.552 62.617 63.200 -0.053 0.000 0.902 293 S HN 0.822 nan 8.310 nan 0.000 0.440 294 A N 1.493 124.345 122.820 0.054 0.000 1.933 294 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 294 A C 2.039 179.662 177.584 0.066 0.000 1.175 294 A CA 1.441 53.511 52.037 0.055 0.000 0.628 294 A CB -0.533 18.501 19.000 0.056 0.000 0.814 294 A HN 0.547 nan 8.150 nan 0.000 0.444 295 E N -0.274 119.976 120.200 0.082 0.000 2.077 295 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 295 E C 1.969 178.609 176.600 0.067 0.000 0.989 295 E CA 1.170 57.617 56.400 0.078 0.000 0.800 295 E CB -0.287 29.466 29.700 0.088 0.000 0.746 295 E HN 0.654 nan 8.360 nan 0.000 0.452 296 L N 1.205 122.475 121.223 0.079 0.000 2.056 296 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 296 L C 2.061 178.962 176.870 0.052 0.000 1.078 296 L CA 0.961 55.842 54.840 0.068 0.000 0.749 296 L CB -0.394 41.725 42.059 0.100 0.000 0.901 296 L HN 0.026 nan 8.230 nan 0.000 0.433 297 D N 0.488 120.920 120.400 0.052 0.000 2.116 297 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 297 D C 2.240 178.561 176.300 0.034 0.000 0.998 297 D CA 1.705 55.729 54.000 0.039 0.000 0.836 297 D CB -0.206 40.616 40.800 0.036 0.000 0.951 297 D HN 0.332 nan 8.370 nan 0.000 0.449 298 A N 0.924 123.768 122.820 0.040 0.000 1.933 298 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 298 A C 2.293 179.896 177.584 0.032 0.000 1.175 298 A CA 0.794 52.855 52.037 0.039 0.000 0.628 298 A CB -0.544 18.484 19.000 0.048 0.000 0.814 298 A HN 0.152 nan 8.150 nan 0.000 0.444 299 I N -0.162 120.427 120.570 0.031 0.000 2.226 299 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 299 I C 2.538 178.661 176.117 0.010 0.000 1.100 299 I CA 1.647 62.958 61.300 0.018 0.000 1.374 299 I CB -1.177 36.831 38.000 0.014 0.000 1.057 299 I HN 0.516 nan 8.210 nan 0.000 0.413 300 Q N 0.298 120.106 119.800 0.014 0.000 2.297 300 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 300 Q C 1.903 177.907 176.000 0.007 0.000 0.962 300 Q CA 0.986 56.795 55.803 0.009 0.000 0.879 300 Q CB 0.036 28.782 28.738 0.014 0.000 0.947 300 Q HN 0.476 nan 8.270 nan 0.000 0.462 301 K N -0.793 119.615 120.400 0.013 0.000 2.418 301 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 301 K C 0.981 177.587 176.600 0.010 0.000 1.035 301 K CA 0.540 56.834 56.287 0.012 0.000 1.003 301 K CB 0.450 32.961 32.500 0.018 0.000 0.793 301 K HN 0.313 nan 8.250 nan 0.000 0.494 302 G N 1.873 110.678 108.800 0.008 0.000 2.148 302 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.254 302 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.254 302 G C 0.330 175.241 174.900 0.019 0.000 0.981 302 G CA 0.630 45.733 45.100 0.005 0.000 0.670 302 G HN 0.269 nan 8.290 nan 0.000 0.528 303 D N -0.624 119.792 120.400 0.028 0.000 2.117 303 D HA 0.070 4.710 4.640 -0.000 0.000 0.198 303 D C 1.171 177.502 176.300 0.052 0.000 0.982 303 D CA 0.781 54.806 54.000 0.041 0.000 0.828 303 D CB 0.092 40.917 40.800 0.042 0.000 0.967 303 D HN 0.355 nan 8.370 nan 0.000 0.464 304 L N 0.664 121.916 121.223 0.048 0.000 2.309 304 L HA 0.201 4.541 4.340 -0.000 0.000 0.282 304 L C 0.628 177.521 176.870 0.038 0.000 1.036 304 L CA 0.039 54.913 54.840 0.057 0.000 0.806 304 L CB 1.733 43.825 42.059 0.055 0.000 1.220 304 L HN -0.209 nan 8.230 nan 0.000 0.429 305 D N 2.337 122.766 120.400 0.048 0.000 2.183 305 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 305 D C 0.256 176.540 176.300 -0.027 0.000 0.962 305 D CA 0.961 54.962 54.000 0.002 0.000 0.849 305 D CB 0.825 41.636 40.800 0.017 0.000 0.978 305 D HN 0.355 nan 8.370 nan 0.000 0.488 306 I N -0.953 119.618 120.570 0.003 0.000 2.913 306 I HA 0.362 4.532 4.170 -0.000 0.000 0.302 306 I C -1.605 174.510 176.117 -0.003 0.000 1.246 306 I CA -0.389 60.900 61.300 -0.019 0.000 1.010 306 I CB 2.383 40.345 38.000 -0.063 0.000 1.259 306 I HN -0.178 nan 8.210 nan 0.000 0.434 307 T N 4.087 118.616 114.554 -0.042 0.000 2.816 307 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 307 T C -1.950 172.651 174.700 -0.164 0.000 1.230 307 T CA -0.371 61.680 62.100 -0.081 0.000 1.007 307 T CB 1.912 70.754 68.868 -0.044 0.000 1.289 307 T HN 0.375 nan 8.240 nan 0.000 0.508 308 V N 4.565 124.293 119.914 -0.311 0.000 2.347 308 V HA 0.662 4.782 4.120 -0.000 0.000 0.280 308 V C -0.185 175.773 176.094 -0.226 0.000 1.021 308 V CA -0.683 61.382 62.300 -0.391 0.000 0.847 308 V CB 0.903 32.224 31.823 -0.837 0.000 0.990 308 V HN 0.912 nan 8.190 nan 0.000 0.444 309 M N 8.986 128.535 119.600 -0.084 0.000 2.180 309 M HA 0.581 5.061 4.480 -0.000 0.000 0.350 309 M C -0.060 176.198 176.300 -0.071 0.000 1.125 309 M CA -0.584 54.676 55.300 -0.067 0.000 1.031 309 M CB 0.644 33.194 32.600 -0.083 0.000 1.623 309 M HN 0.747 nan 8.290 nan 0.000 0.451 310 R N 4.931 125.290 120.500 -0.236 0.000 2.368 310 R HA 0.356 4.696 4.340 -0.000 0.000 0.302 310 R C -0.703 175.228 176.300 -0.616 0.000 1.002 310 R CA -0.774 54.909 56.100 -0.696 0.000 0.929 310 R CB 0.699 30.113 30.300 -1.477 0.000 1.073 310 R HN 0.649 nan 8.270 nan 0.000 0.464 311 M N 3.675 123.013 119.600 -0.438 0.000 3.588 311 M HA -0.044 4.436 4.480 -0.000 0.000 0.197 311 M C 0.911 177.195 176.300 -0.027 0.000 1.623 311 M CA 0.218 55.418 55.300 -0.166 0.000 1.718 311 M CB -1.916 30.676 32.600 -0.013 0.000 1.187 311 M HN 0.796 nan 8.290 nan 0.000 0.541 312 N N 1.966 120.568 118.700 -0.164 0.000 2.073 312 N HA -0.245 4.495 4.740 -0.000 0.000 0.199 312 N C 0.853 176.501 175.510 0.231 0.000 1.023 312 N CA 2.376 55.440 53.050 0.022 0.000 0.880 312 N CB 0.206 38.823 38.487 0.217 0.000 1.052 312 N HN 0.398 nan 8.380 nan 0.000 0.449 313 D N -0.340 120.152 120.400 0.155 0.000 2.269 313 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 313 D C 1.080 177.393 176.300 0.021 0.000 0.963 313 D CA 0.568 54.620 54.000 0.086 0.000 0.864 313 D CB -0.446 40.389 40.800 0.058 0.000 0.936 313 D HN 0.368 nan 8.370 nan 0.000 0.505 314 D N -0.253 120.198 120.400 0.084 0.000 2.190 314 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 314 D C 2.093 178.386 176.300 -0.012 0.000 0.992 314 D CA 1.667 55.685 54.000 0.030 0.000 0.854 314 D CB -0.353 40.520 40.800 0.123 0.000 0.936 314 D HN 0.367 nan 8.370 nan 0.000 0.462 315 T N -3.240 111.341 114.554 0.045 0.000 3.043 315 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 315 T C 2.084 176.765 174.700 -0.030 0.000 1.094 315 T CA 0.852 62.947 62.100 -0.007 0.000 1.127 315 T CB -0.220 68.635 68.868 -0.022 0.000 0.905 315 T HN 0.104 nan 8.240 nan 0.000 0.490 316 G N 1.660 110.460 108.800 0.001 0.000 2.402 316 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 316 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 316 G C 1.450 176.397 174.900 0.077 0.000 1.162 316 G CA 0.507 45.645 45.100 0.063 0.000 0.777 316 G HN 0.539 nan 8.290 nan 0.000 0.539 317 I N 1.336 121.865 120.570 -0.068 0.000 2.315 317 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 317 I C 3.217 179.207 176.117 -0.211 0.000 1.117 317 I CA 0.801 62.011 61.300 -0.152 0.000 1.404 317 I CB -0.063 37.758 38.000 -0.297 0.000 1.071 317 I HN 0.225 nan 8.210 nan 0.000 0.419 318 A N 0.758 123.386 122.820 -0.320 0.000 1.902 318 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 318 A C 2.342 179.732 177.584 -0.324 0.000 1.181 318 A CA 1.649 53.368 52.037 -0.531 0.000 0.623 318 A CB -0.551 17.880 19.000 -0.949 0.000 0.818 318 A HN 0.348 nan 8.150 nan 0.000 0.443 319 M N -0.553 118.960 119.600 -0.145 0.000 2.175 319 M HA -0.085 4.394 4.480 -0.000 0.000 0.264 319 M C 2.501 178.876 176.300 0.126 0.000 1.063 319 M CA 1.301 56.581 55.300 -0.033 0.000 1.119 319 M CB -0.432 32.069 32.600 -0.165 0.000 1.377 319 M HN 0.456 nan 8.290 nan 0.000 0.415 320 A N 0.409 123.334 122.820 0.176 0.000 1.873 320 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 320 A C 2.063 179.573 177.584 -0.123 0.000 1.186 320 A CA 1.402 53.450 52.037 0.019 0.000 0.616 320 A CB -0.493 18.470 19.000 -0.062 0.000 0.823 320 A HN 0.394 nan 8.150 nan 0.000 0.442 321 E N -0.009 120.050 120.200 -0.236 0.000 2.204 321 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 321 E C 2.222 178.467 176.600 -0.592 0.000 0.989 321 E CA 1.102 57.235 56.400 -0.445 0.000 0.824 321 E CB -0.424 28.926 29.700 -0.584 0.000 0.756 321 E HN 0.601 nan 8.360 nan 0.000 0.477 322 A N 1.229 123.827 122.820 -0.370 0.000 1.897 322 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 322 A C 2.288 179.976 177.584 0.172 0.000 1.181 322 A CA 0.610 52.539 52.037 -0.180 0.000 0.620 322 A CB -0.478 18.443 19.000 -0.131 0.000 0.821 322 A HN 0.114 nan 8.150 nan 0.000 0.443 323 I N -0.342 120.272 120.570 0.075 0.000 2.226 323 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 323 I C 2.593 178.733 176.117 0.039 0.000 1.100 323 I CA 1.838 63.092 61.300 -0.078 0.000 1.374 323 I CB -0.287 37.488 38.000 -0.376 0.000 1.057 323 I HN 0.400 nan 8.210 nan 0.000 0.413 324 K N 0.455 120.863 120.400 0.013 0.000 2.032 324 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 324 K C 2.144 178.904 176.600 0.268 0.000 1.048 324 K CA 1.826 58.169 56.287 0.092 0.000 0.927 324 K CB -0.179 32.347 32.500 0.044 0.000 0.712 324 K HN 0.222 nan 8.250 nan 0.000 0.441 325 W N 1.826 123.180 121.300 0.091 0.000 2.363 325 W HA -0.158 4.502 4.660 -0.000 0.000 0.296 325 W C 1.955 178.562 176.519 0.148 0.000 1.212 325 W CA 1.099 58.504 57.345 0.101 0.000 1.260 325 W CB -1.206 28.306 29.460 0.086 0.000 1.131 325 W HN 0.339 nan 8.180 nan 0.000 0.530 326 D N -0.129 120.557 120.400 0.476 0.000 2.104 326 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 326 D C 2.256 178.715 176.300 0.266 0.000 0.994 326 D CA 1.463 55.708 54.000 0.409 0.000 0.830 326 D CB -0.445 40.644 40.800 0.482 0.000 0.959 326 D HN 0.032 nan 8.370 nan 0.000 0.452 327 L N 0.108 121.473 121.223 0.236 0.000 2.191 327 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 327 L C 1.747 178.699 176.870 0.136 0.000 1.103 327 L CA 1.057 55.998 54.840 0.168 0.000 0.769 327 L CB -0.374 41.770 42.059 0.142 0.000 0.908 327 L HN 0.092 nan 8.230 nan 0.000 0.438 328 E N -0.554 119.742 120.200 0.160 0.000 2.445 328 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 328 E C -0.450 176.203 176.600 0.087 0.000 1.069 328 E CA -0.128 56.341 56.400 0.115 0.000 0.871 328 E CB 0.130 29.904 29.700 0.123 0.000 0.991 328 E HN 0.245 nan 8.360 nan 0.000 0.481 329 D N 1.276 121.742 120.400 0.109 0.000 2.772 329 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 329 D C -0.506 175.830 176.300 0.060 0.000 1.143 329 D CA 1.187 55.238 54.000 0.085 0.000 0.700 329 D CB -1.035 39.795 40.800 0.051 0.000 1.076 329 D HN 0.200 nan 8.370 nan 0.000 0.430 330 K N 0.509 120.955 120.400 0.076 0.000 2.123 330 K HA 0.451 4.771 4.320 -0.000 0.000 0.259 330 K C -2.194 174.447 176.600 0.067 0.000 0.960 330 K CA -1.582 54.694 56.287 -0.018 0.000 0.872 330 K CB 1.415 33.792 32.500 -0.206 0.000 1.079 330 K HN -0.116 nan 8.250 nan 0.000 0.440 331 P HA 0.033 nan 4.420 nan 0.000 0.271 331 P C -0.886 176.512 177.300 0.163 0.000 1.216 331 P CA -0.246 62.896 63.100 0.070 0.000 0.776 331 P CB 0.756 32.463 31.700 0.011 0.000 0.881 332 V N 5.199 125.232 119.914 0.198 0.000 2.540 332 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 332 V C -1.951 174.188 176.094 0.075 0.000 1.035 332 V CA -2.005 60.418 62.300 0.206 0.000 0.873 332 V CB 1.663 33.463 31.823 -0.038 0.000 0.992 332 V HN 0.587 nan 8.190 nan 0.000 0.428 333 P HA 0.111 nan 4.420 nan 0.000 0.268 333 P C 0.789 178.135 177.300 0.077 0.000 1.205 333 P CA 0.079 63.258 63.100 0.131 0.000 0.771 333 P CB 0.858 32.669 31.700 0.185 0.000 0.858 334 T N 0.675 115.323 114.554 0.156 0.000 2.759 334 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 334 T C 0.918 175.736 174.700 0.198 0.000 1.042 334 T CA 1.031 63.235 62.100 0.173 0.000 1.140 334 T CB -0.081 68.941 68.868 0.257 0.000 0.864 334 T HN 0.303 nan 8.240 nan 0.000 0.455 335 V N 0.373 120.393 119.914 0.176 0.000 2.709 335 V HA 0.619 4.738 4.120 -0.000 0.000 0.308 335 V C -2.018 174.260 176.094 0.308 0.000 1.062 335 V CA -1.190 61.228 62.300 0.196 0.000 0.901 335 V CB 2.021 33.846 31.823 0.004 0.000 1.003 335 V HN 0.358 nan 8.190 nan 0.000 0.425 336 Y N 4.758 125.150 120.300 0.152 0.000 2.338 336 Y HA 0.703 5.252 4.550 -0.000 0.000 0.333 336 Y C -0.243 175.615 175.900 -0.070 0.000 0.968 336 Y CA -0.225 57.927 58.100 0.086 0.000 1.123 336 Y CB 2.082 40.518 38.460 -0.040 0.000 1.165 336 Y HN 0.606 nan 8.280 nan 0.000 0.452 337 S N 4.268 119.422 115.700 -0.911 0.000 2.454 337 S HA 0.730 5.200 4.470 -0.000 0.000 0.306 337 S C 0.152 173.923 174.600 -1.381 0.000 1.100 337 S CA -0.164 57.336 58.200 -1.165 0.000 1.087 337 S CB 0.552 62.905 63.200 -1.413 0.000 1.019 337 S HN 1.109 nan 8.310 nan 0.000 0.480 338 G N 2.636 110.625 108.800 -1.352 0.000 2.651 338 G HA2 0.316 4.275 3.960 -0.000 0.000 0.260 338 G HA3 0.316 4.275 3.960 -0.000 0.000 0.260 338 G C -0.639 173.982 174.900 -0.465 0.000 1.216 338 G CA -0.421 44.092 45.100 -0.979 0.000 0.913 338 G HN 0.735 nan 8.290 nan 0.000 0.535 339 D N -0.984 119.353 120.400 -0.105 0.000 2.332 339 D HA 0.536 5.176 4.640 -0.000 0.000 0.252 339 D C -0.671 175.508 176.300 -0.202 0.000 1.050 339 D CA 0.245 54.192 54.000 -0.088 0.000 0.970 339 D CB 1.577 42.376 40.800 -0.002 0.000 1.141 339 D HN 0.128 nan 8.370 nan 0.000 0.485 340 F N -0.035 119.933 119.950 0.030 0.000 2.579 340 F HA 0.316 4.843 4.527 -0.000 0.000 0.324 340 F C 0.656 176.406 175.800 -0.084 0.000 1.058 340 F CA -0.855 57.101 58.000 -0.072 0.000 0.944 340 F CB 1.774 40.703 39.000 -0.118 0.000 1.245 340 F HN -0.103 nan 8.300 nan 0.000 0.477 341 E N 1.968 122.220 120.200 0.088 0.000 2.238 341 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 341 E C -0.913 175.674 176.600 -0.023 0.000 0.887 341 E CA -0.673 55.735 56.400 0.013 0.000 0.769 341 E CB 2.896 32.578 29.700 -0.030 0.000 1.187 341 E HN 0.316 nan 8.360 nan 0.000 0.416 342 I N 2.525 123.069 120.570 -0.044 0.000 2.416 342 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 342 I C 0.023 176.108 176.117 -0.053 0.000 1.051 342 I CA -0.251 61.006 61.300 -0.071 0.000 1.375 342 I CB 0.805 38.759 38.000 -0.077 0.000 1.407 342 I HN 0.152 nan 8.210 nan 0.000 0.516 343 V N 6.033 125.912 119.914 -0.057 0.000 2.540 343 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 343 V C 0.286 176.359 176.094 -0.036 0.000 1.035 343 V CA -0.554 61.721 62.300 -0.042 0.000 0.873 343 V CB 2.126 33.925 31.823 -0.040 0.000 0.992 343 V HN 0.898 nan 8.190 nan 0.000 0.428 344 T N 0.740 115.273 114.554 -0.034 0.000 2.930 344 T HA 0.441 4.791 4.350 -0.000 0.000 0.290 344 T C 0.751 175.420 174.700 -0.052 0.000 1.052 344 T CA -0.535 61.537 62.100 -0.047 0.000 1.017 344 T CB 1.848 70.678 68.868 -0.064 0.000 1.137 344 T HN 0.729 nan 8.240 nan 0.000 0.511 345 K N 0.468 120.829 120.400 -0.065 0.000 2.442 345 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 345 K C 1.889 178.454 176.600 -0.059 0.000 1.042 345 K CA 0.970 57.225 56.287 -0.052 0.000 0.958 345 K CB -0.366 32.105 32.500 -0.048 0.000 0.766 345 K HN 0.537 nan 8.250 nan 0.000 0.474 346 A N 1.351 124.123 122.820 -0.079 0.000 2.123 346 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 346 A C 0.128 177.680 177.584 -0.053 0.000 1.152 346 A CA 0.256 52.247 52.037 -0.076 0.000 0.728 346 A CB -0.186 18.751 19.000 -0.105 0.000 0.814 346 A HN 0.275 nan 8.150 nan 0.000 0.464 347 D N 1.721 122.093 120.400 -0.045 0.000 2.443 347 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 347 D C 0.407 176.691 176.300 -0.026 0.000 1.136 347 D CA 0.449 54.429 54.000 -0.034 0.000 0.879 347 D CB 0.770 41.552 40.800 -0.030 0.000 1.195 347 D HN 0.331 nan 8.370 nan 0.000 0.443 348 S N 3.365 119.051 115.700 -0.023 0.000 2.563 348 S HA 0.033 4.503 4.470 -0.000 0.000 0.284 348 S C -1.614 172.979 174.600 -0.012 0.000 1.331 348 S CA -1.030 57.159 58.200 -0.017 0.000 1.047 348 S CB 0.473 63.664 63.200 -0.015 0.000 0.859 348 S HN 0.337 nan 8.310 nan 0.000 0.514 349 P HA -0.107 nan 4.420 nan 0.000 0.228 349 P C 1.250 178.549 177.300 -0.001 0.000 1.151 349 P CA 0.767 63.865 63.100 -0.002 0.000 0.770 349 P CB 0.044 31.745 31.700 0.001 0.000 0.786 350 E N -0.044 120.154 120.200 -0.004 0.000 2.122 350 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 350 E C 2.063 178.658 176.600 -0.009 0.000 0.977 350 E CA 0.654 57.051 56.400 -0.004 0.000 0.820 350 E CB -0.680 29.017 29.700 -0.005 0.000 0.770 350 E HN 0.135 nan 8.360 nan 0.000 0.462 351 R N 1.287 121.779 120.500 -0.013 0.000 2.083 351 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 351 R C 2.403 178.689 176.300 -0.022 0.000 1.137 351 R CA 1.402 57.490 56.100 -0.019 0.000 0.951 351 R CB -0.364 29.924 30.300 -0.021 0.000 0.851 351 R HN 0.101 nan 8.270 nan 0.000 0.434 352 I N 0.962 121.522 120.570 -0.016 0.000 2.208 352 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 352 I C 2.182 178.293 176.117 -0.010 0.000 1.097 352 I CA 1.518 62.810 61.300 -0.013 0.000 1.363 352 I CB -1.293 36.708 38.000 0.002 0.000 1.051 352 I HN 0.312 nan 8.210 nan 0.000 0.413 353 E N 1.330 121.529 120.200 -0.001 0.000 2.107 353 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 353 E C 2.182 178.779 176.600 -0.006 0.000 0.982 353 E CA 1.420 57.824 56.400 0.008 0.000 0.809 353 E CB -0.176 29.532 29.700 0.013 0.000 0.756 353 E HN 0.372 nan 8.360 nan 0.000 0.459 354 A N 0.012 122.823 122.820 -0.015 0.000 2.067 354 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 354 A C 2.100 179.655 177.584 -0.049 0.000 1.158 354 A CA 1.016 53.039 52.037 -0.023 0.000 0.661 354 A CB -0.419 18.570 19.000 -0.019 0.000 0.801 354 A HN 0.326 nan 8.150 nan 0.000 0.452 355 L N -1.355 119.826 121.223 -0.070 0.000 2.202 355 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 355 L C 2.361 179.101 176.870 -0.216 0.000 1.083 355 L CA 0.844 55.610 54.840 -0.124 0.000 0.790 355 L CB -0.278 41.713 42.059 -0.113 0.000 0.942 355 L HN 0.223 nan 8.230 nan 0.000 0.452 356 K N 0.079 120.377 120.400 -0.169 0.000 2.209 356 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 356 K C 2.044 178.570 176.600 -0.124 0.000 1.048 356 K CA 1.030 57.199 56.287 -0.197 0.000 0.940 356 K CB 0.061 32.598 32.500 0.062 0.000 0.729 356 K HN 0.002 nan 8.250 nan 0.000 0.451 357 K N 0.918 121.281 120.400 -0.060 0.000 2.001 357 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 357 K C 1.980 178.562 176.600 -0.029 0.000 1.048 357 K CA 1.389 57.670 56.287 -0.010 0.000 0.932 357 K CB -0.082 32.420 32.500 0.002 0.000 0.715 357 K HN 0.075 nan 8.250 nan 0.000 0.437 358 R N -0.287 120.167 120.500 -0.077 0.000 2.066 358 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 358 R C 2.294 178.520 176.300 -0.123 0.000 1.131 358 R CA 1.392 57.446 56.100 -0.075 0.000 0.955 358 R CB -0.480 29.774 30.300 -0.078 0.000 0.851 358 R HN 0.165 nan 8.270 nan 0.000 0.432 359 A N 0.579 123.224 122.820 -0.292 0.000 1.929 359 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 359 A C 1.316 178.713 177.584 -0.312 0.000 1.176 359 A CA 0.909 52.678 52.037 -0.447 0.000 0.628 359 A CB -0.237 18.259 19.000 -0.842 0.000 0.816 359 A HN 0.323 nan 8.150 nan 0.000 0.444 360 F N -0.040 119.927 119.950 0.027 0.000 2.772 360 F HA 0.179 4.706 4.527 -0.000 0.000 0.302 360 F C 1.833 177.689 175.800 0.094 0.000 1.136 360 F CA -0.385 57.645 58.000 0.050 0.000 1.322 360 F CB 0.258 39.281 39.000 0.039 0.000 0.967 360 F HN 0.201 nan 8.300 nan 0.000 0.513 361 R N -0.488 120.140 120.500 0.213 0.000 2.174 361 R HA -0.262 4.078 4.340 -0.000 0.000 0.253 361 R C 0.703 177.247 176.300 0.406 0.000 1.165 361 R CA 1.983 58.232 56.100 0.249 0.000 0.984 361 R CB -0.832 29.589 30.300 0.200 0.000 0.873 361 R HN 0.307 nan 8.270 nan 0.000 0.456 362 Y N 1.006 121.368 120.300 0.102 0.000 2.422 362 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 362 Y C 2.843 178.790 175.900 0.078 0.000 1.144 362 Y CA 0.566 58.714 58.100 0.080 0.000 1.208 362 Y CB -0.159 38.345 38.460 0.074 0.000 1.195 362 Y HN 0.225 nan 8.280 nan 0.000 0.535 363 S N -1.080 114.784 115.700 0.272 0.000 2.522 363 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 363 S C 1.058 175.698 174.600 0.066 0.000 0.986 363 S CA 1.047 59.332 58.200 0.142 0.000 0.929 363 S CB -0.091 63.170 63.200 0.103 0.000 0.769 363 S HN 0.206 nan 8.310 nan 0.000 0.529 364 D N 1.742 122.213 120.400 0.119 0.000 2.349 364 D HA 0.311 4.951 4.640 -0.000 0.000 0.215 364 D C 0.026 176.361 176.300 0.058 0.000 1.016 364 D CA 0.170 54.216 54.000 0.077 0.000 0.870 364 D CB -0.174 40.717 40.800 0.153 0.000 0.917 364 D HN 0.555 nan 8.370 nan 0.000 0.524 365 N N 0.000 118.735 118.700 0.058 0.000 1.763 365 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 365 N CA 0.000 53.054 53.050 0.007 0.000 0.885 365 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667