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 1uxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVQDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.006 0.000 0.893 2 R CA 0.000 56.105 56.100 0.008 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 K N 1.837 122.239 120.400 0.004 0.000 2.219 3 K HA 0.189 4.509 4.320 -0.000 0.000 0.258 3 K C -0.327 176.273 176.600 0.001 0.000 1.008 3 K CA -0.006 56.283 56.287 0.004 0.000 0.928 3 K CB 0.725 33.226 32.500 0.003 0.000 0.983 3 K HN 0.440 nan 8.250 nan 0.000 0.484 4 K N 2.047 122.450 120.400 0.005 0.000 2.345 4 K HA 0.429 4.749 4.320 -0.000 0.000 0.255 4 K C -1.018 175.586 176.600 0.005 0.000 0.934 4 K CA -0.470 55.819 56.287 0.004 0.000 0.801 4 K CB 0.827 33.333 32.500 0.010 0.000 1.137 4 K HN 0.453 nan 8.250 nan 0.000 0.424 5 I N 2.674 123.243 120.570 -0.003 0.000 2.447 5 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 5 I C -0.695 175.418 176.117 -0.006 0.000 1.023 5 I CA -0.701 60.597 61.300 -0.002 0.000 1.083 5 I CB 2.203 40.198 38.000 -0.008 0.000 1.245 5 I HN 0.468 nan 8.210 nan 0.000 0.434 6 S N 6.774 122.474 115.700 -0.001 0.000 2.451 6 S HA 0.626 5.096 4.470 -0.000 0.000 0.301 6 S C -0.272 174.319 174.600 -0.015 0.000 1.116 6 S CA -0.484 57.709 58.200 -0.011 0.000 1.093 6 S CB 1.316 64.514 63.200 -0.002 0.000 1.017 6 S HN 0.373 nan 8.310 nan 0.000 0.482 7 I N 4.080 124.634 120.570 -0.028 0.000 2.390 7 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 7 I C -0.771 175.319 176.117 -0.044 0.000 1.016 7 I CA -0.573 60.712 61.300 -0.026 0.000 1.151 7 I CB 0.905 38.894 38.000 -0.019 0.000 1.293 7 I HN 0.405 nan 8.210 nan 0.000 0.458 8 I N 5.779 126.329 120.570 -0.033 0.000 2.308 8 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 8 I C 0.839 176.939 176.117 -0.028 0.000 1.078 8 I CA -0.172 61.104 61.300 -0.040 0.000 1.292 8 I CB -0.136 37.878 38.000 0.023 0.000 1.423 8 I HN 0.822 nan 8.210 nan 0.000 0.493 9 G N 4.956 113.727 108.800 -0.049 0.000 3.373 9 G HA2 0.145 4.105 3.960 -0.000 0.000 0.685 9 G HA3 0.145 4.105 3.960 -0.000 0.000 0.685 9 G C -0.196 174.674 174.900 -0.051 0.000 1.166 9 G CA -0.397 44.680 45.100 -0.039 0.000 1.063 9 G HN 0.974 nan 8.290 nan 0.000 0.481 10 A N 1.732 124.509 122.820 -0.071 0.000 3.293 10 A HA 0.797 5.117 4.320 -0.000 0.000 0.282 10 A C 1.273 178.778 177.584 -0.132 0.000 1.394 10 A CA 1.023 53.008 52.037 -0.088 0.000 1.118 10 A CB -0.152 18.795 19.000 -0.089 0.000 1.133 10 A HN 1.962 nan 8.150 nan 0.000 0.627 11 G N -0.950 107.773 108.800 -0.128 0.000 2.736 11 G HA2 0.472 4.432 3.960 -0.000 0.000 0.229 11 G HA3 0.472 4.432 3.960 -0.000 0.000 0.229 11 G C 0.543 175.290 174.900 -0.254 0.000 1.380 11 G CA -0.547 44.420 45.100 -0.223 0.000 1.040 11 G HN 0.148 nan 8.290 nan 0.000 0.568 12 F N -0.438 119.385 119.950 -0.211 0.000 2.043 12 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 12 F C 3.007 178.704 175.800 -0.172 0.000 1.118 12 F CA 1.774 59.552 58.000 -0.371 0.000 1.202 12 F CB -0.821 37.814 39.000 -0.608 0.000 0.965 12 F HN 0.019 nan 8.300 nan 0.000 0.482 13 V N -0.291 119.710 119.914 0.146 0.000 2.427 13 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 13 V C 2.593 178.741 176.094 0.089 0.000 1.051 13 V CA 1.903 64.288 62.300 0.141 0.000 1.048 13 V CB -1.548 30.345 31.823 0.116 0.000 0.666 13 V HN 0.504 nan 8.190 nan 0.000 0.456 14 G N 0.420 109.241 108.800 0.036 0.000 2.404 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 14 G C 1.899 176.807 174.900 0.013 0.000 1.174 14 G CA 1.299 46.409 45.100 0.015 0.000 0.780 14 G HN 0.623 nan 8.290 nan 0.000 0.537 15 S N 0.344 116.031 115.700 -0.020 0.000 2.355 15 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 15 S C 2.255 176.882 174.600 0.046 0.000 1.031 15 S CA 2.097 60.285 58.200 -0.019 0.000 0.993 15 S CB -1.041 62.109 63.200 -0.083 0.000 0.859 15 S HN 0.242 nan 8.310 nan 0.000 0.453 16 T N 2.012 116.612 114.554 0.076 0.000 2.803 16 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 16 T C 1.870 176.680 174.700 0.183 0.000 1.052 16 T CA 1.879 64.058 62.100 0.132 0.000 1.136 16 T CB -0.936 68.048 68.868 0.193 0.000 0.864 16 T HN 0.585 nan 8.240 nan 0.000 0.467 17 T N 1.649 116.313 114.554 0.184 0.000 2.904 17 T HA 0.086 4.436 4.350 -0.000 0.000 0.267 17 T C 2.415 177.206 174.700 0.152 0.000 1.059 17 T CA 0.924 63.150 62.100 0.210 0.000 1.137 17 T CB -0.394 68.547 68.868 0.123 0.000 0.879 17 T HN 0.444 nan 8.240 nan 0.000 0.467 18 A N 0.950 123.822 122.820 0.087 0.000 1.902 18 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 18 A C 1.953 179.565 177.584 0.046 0.000 1.181 18 A CA 1.979 54.038 52.037 0.036 0.000 0.623 18 A CB -1.010 17.992 19.000 0.003 0.000 0.818 18 A HN 0.742 nan 8.150 nan 0.000 0.443 19 H N -2.205 116.822 119.070 -0.071 0.000 2.265 19 H HA -0.267 4.289 4.556 -0.000 0.000 0.295 19 H C 2.071 177.302 175.328 -0.162 0.000 1.084 19 H CA 1.980 57.935 56.048 -0.156 0.000 1.261 19 H CB -0.244 29.386 29.762 -0.220 0.000 1.360 19 H HN 0.674 nan 8.280 nan 0.000 0.487 20 W N 0.395 121.731 121.300 0.060 0.000 2.338 20 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 20 W C 2.419 178.908 176.519 -0.049 0.000 1.212 20 W CA 0.115 57.439 57.345 -0.034 0.000 1.264 20 W CB -0.110 29.319 29.460 -0.052 0.000 1.142 20 W HN 0.279 nan 8.180 nan 0.000 0.512 21 L N -0.187 121.133 121.223 0.162 0.000 2.093 21 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 21 L C 2.475 179.270 176.870 -0.125 0.000 1.085 21 L CA 1.957 56.812 54.840 0.026 0.000 0.755 21 L CB -2.147 39.917 42.059 0.009 0.000 0.904 21 L HN 0.042 nan 8.230 nan 0.000 0.435 22 A N 0.201 122.868 122.820 -0.255 0.000 1.858 22 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 22 A C 2.534 179.561 177.584 -0.927 0.000 1.190 22 A CA 1.943 53.571 52.037 -0.682 0.000 0.617 22 A CB -0.782 17.706 19.000 -0.854 0.000 0.827 22 A HN 0.380 nan 8.150 nan 0.000 0.443 23 A N -0.263 122.216 122.820 -0.569 0.000 1.997 23 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 23 A C 2.004 179.561 177.584 -0.045 0.000 1.172 23 A CA 2.009 53.933 52.037 -0.187 0.000 0.645 23 A CB -0.469 18.584 19.000 0.089 0.000 0.813 23 A HN 0.599 nan 8.150 nan 0.000 0.454 24 K N -1.156 119.212 120.400 -0.053 0.000 2.459 24 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 24 K C 0.311 176.901 176.600 -0.017 0.000 1.030 24 K CA 0.453 56.742 56.287 0.003 0.000 1.026 24 K CB 0.142 32.655 32.500 0.022 0.000 0.809 24 K HN 0.598 nan 8.250 nan 0.000 0.504 25 E N 0.901 121.053 120.200 -0.080 0.000 2.269 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.223 25 E C 0.273 176.861 176.600 -0.020 0.000 1.244 25 E CA -0.159 56.221 56.400 -0.034 0.000 0.713 25 E CB -1.131 28.603 29.700 0.058 0.000 1.178 25 E HN 0.359 nan 8.360 nan 0.000 0.370 26 L N -0.946 120.254 121.223 -0.037 0.000 2.179 26 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 26 L C 1.354 178.213 176.870 -0.017 0.000 1.096 26 L CA 1.050 55.879 54.840 -0.019 0.000 0.779 26 L CB 0.218 42.267 42.059 -0.017 0.000 0.922 26 L HN 0.422 nan 8.230 nan 0.000 0.443 27 G N -1.759 107.022 108.800 -0.031 0.000 2.328 27 G HA2 0.089 4.049 3.960 -0.000 0.000 0.295 27 G HA3 0.089 4.049 3.960 -0.000 0.000 0.295 27 G C -1.887 172.988 174.900 -0.041 0.000 1.413 27 G CA -0.851 44.235 45.100 -0.024 0.000 0.817 27 G HN -0.214 nan 8.290 nan 0.000 0.546 28 D N -0.237 120.144 120.400 -0.032 0.000 2.382 28 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 28 D C 0.191 176.464 176.300 -0.044 0.000 1.146 28 D CA 0.707 54.680 54.000 -0.045 0.000 0.897 28 D CB 1.514 42.300 40.800 -0.025 0.000 1.197 28 D HN 0.313 nan 8.370 nan 0.000 0.432 29 I N 0.906 121.441 120.570 -0.058 0.000 2.465 29 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 29 I C -0.466 175.629 176.117 -0.035 0.000 1.014 29 I CA -0.961 60.311 61.300 -0.047 0.000 1.093 29 I CB 2.218 40.180 38.000 -0.063 0.000 1.267 29 I HN -0.097 nan 8.210 nan 0.000 0.431 30 V N 7.086 126.983 119.914 -0.029 0.000 2.378 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.288 30 V C -0.115 175.953 176.094 -0.045 0.000 1.016 30 V CA -0.487 61.794 62.300 -0.032 0.000 0.840 30 V CB 1.747 33.551 31.823 -0.031 0.000 0.994 30 V HN 0.484 nan 8.190 nan 0.000 0.431 31 L N 6.006 127.201 121.223 -0.047 0.000 2.265 31 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 31 L C -0.454 176.364 176.870 -0.087 0.000 1.033 31 L CA -0.236 54.569 54.840 -0.059 0.000 0.814 31 L CB 1.450 43.480 42.059 -0.047 0.000 1.203 31 L HN 0.526 nan 8.230 nan 0.000 0.423 32 L N 4.157 125.308 121.223 -0.120 0.000 2.334 32 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 32 L C -1.048 175.726 176.870 -0.160 0.000 1.014 32 L CA -0.192 54.538 54.840 -0.184 0.000 0.815 32 L CB 1.886 43.753 42.059 -0.321 0.000 1.268 32 L HN 0.575 nan 8.230 nan 0.000 0.428 33 D N 2.371 122.679 120.400 -0.153 0.000 2.615 33 D HA 0.186 4.826 4.640 -0.000 0.000 0.267 33 D C 0.099 176.349 176.300 -0.083 0.000 1.236 33 D CA -0.485 53.453 54.000 -0.103 0.000 0.839 33 D CB 2.505 43.256 40.800 -0.082 0.000 1.380 33 D HN 0.642 nan 8.370 nan 0.000 0.433 34 I N 0.969 121.516 120.570 -0.039 0.000 2.703 34 I HA 0.038 4.208 4.170 -0.000 0.000 0.259 34 I C 0.238 176.345 176.117 -0.017 0.000 1.151 34 I CA 0.444 61.739 61.300 -0.009 0.000 1.470 34 I CB 0.581 38.591 38.000 0.018 0.000 1.112 34 I HN 0.099 nan 8.210 nan 0.000 0.437 35 V N 2.846 122.742 119.914 -0.030 0.000 2.637 35 V HA 0.037 4.157 4.120 -0.000 0.000 0.296 35 V C 0.086 176.159 176.094 -0.036 0.000 1.046 35 V CA -0.280 62.001 62.300 -0.031 0.000 1.066 35 V CB 0.812 32.611 31.823 -0.040 0.000 0.968 35 V HN 0.224 nan 8.190 nan 0.000 0.483 36 E N 2.725 122.908 120.200 -0.029 0.000 2.331 36 E HA 0.470 4.820 4.350 -0.000 0.000 0.272 36 E C 1.163 177.743 176.600 -0.032 0.000 1.036 36 E CA 0.543 56.926 56.400 -0.028 0.000 0.864 36 E CB 1.116 30.804 29.700 -0.020 0.000 1.035 36 E HN 0.945 nan 8.360 nan 0.000 0.408 37 G N 1.636 110.416 108.800 -0.034 0.000 2.900 37 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.223 37 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.223 37 G C 1.178 176.053 174.900 -0.043 0.000 1.293 37 G CA 0.219 45.298 45.100 -0.034 0.000 0.792 37 G HN 0.421 nan 8.290 nan 0.000 0.527 38 V N 3.826 123.708 119.914 -0.052 0.000 2.231 38 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 38 V C 0.998 177.051 176.094 -0.068 0.000 1.058 38 V CA 3.351 65.610 62.300 -0.067 0.000 1.022 38 V CB -1.435 30.340 31.823 -0.081 0.000 0.640 38 V HN 0.596 nan 8.190 nan 0.000 0.445 39 P HA -0.166 nan 4.420 nan 0.000 0.220 39 P C 1.376 178.650 177.300 -0.043 0.000 1.148 39 P CA 1.397 64.459 63.100 -0.062 0.000 0.803 39 P CB 0.037 31.695 31.700 -0.070 0.000 0.782 40 Q N 0.152 119.930 119.800 -0.037 0.000 2.079 40 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 40 Q C 2.585 178.574 176.000 -0.018 0.000 0.974 40 Q CA 2.021 57.811 55.803 -0.022 0.000 0.840 40 Q CB -1.505 27.219 28.738 -0.023 0.000 0.898 40 Q HN 0.273 nan 8.270 nan 0.000 0.430 41 G N 0.786 109.568 108.800 -0.029 0.000 2.433 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 41 G C 1.225 176.110 174.900 -0.025 0.000 1.186 41 G CA 0.815 45.898 45.100 -0.029 0.000 0.779 41 G HN 0.236 nan 8.290 nan 0.000 0.543 42 K N 0.590 120.967 120.400 -0.038 0.000 2.026 42 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 42 K C 2.932 179.526 176.600 -0.009 0.000 1.048 42 K CA 1.097 57.361 56.287 -0.038 0.000 0.929 42 K CB -0.268 32.193 32.500 -0.065 0.000 0.713 42 K HN 0.261 nan 8.250 nan 0.000 0.439 43 A N 1.169 123.991 122.820 0.002 0.000 1.972 43 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 43 A C 2.053 179.699 177.584 0.104 0.000 1.169 43 A CA 1.155 53.216 52.037 0.040 0.000 0.635 43 A CB -0.378 18.643 19.000 0.036 0.000 0.810 43 A HN 0.234 nan 8.150 nan 0.000 0.446 44 L N -0.073 121.193 121.223 0.072 0.000 2.131 44 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 44 L C 1.902 178.815 176.870 0.072 0.000 1.087 44 L CA 2.470 57.355 54.840 0.075 0.000 0.767 44 L CB -0.567 41.496 42.059 0.006 0.000 0.917 44 L HN 0.421 nan 8.230 nan 0.000 0.441 45 D N -0.638 119.783 120.400 0.036 0.000 2.117 45 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 45 D C 2.118 178.440 176.300 0.038 0.000 0.987 45 D CA 1.449 55.460 54.000 0.019 0.000 0.829 45 D CB -0.090 40.706 40.800 -0.006 0.000 0.961 45 D HN 0.304 nan 8.370 nan 0.000 0.460 46 L N -0.322 120.931 121.223 0.051 0.000 2.156 46 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 46 L C 2.059 179.037 176.870 0.179 0.000 1.095 46 L CA 1.360 56.234 54.840 0.057 0.000 0.770 46 L CB -1.071 40.995 42.059 0.012 0.000 0.914 46 L HN 0.040 nan 8.230 nan 0.000 0.439 47 Y N 1.002 121.334 120.300 0.053 0.000 2.293 47 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 47 Y C 2.297 178.205 175.900 0.013 0.000 1.137 47 Y CA 1.709 59.852 58.100 0.072 0.000 1.202 47 Y CB -0.228 38.254 38.460 0.037 0.000 0.990 47 Y HN 0.419 nan 8.280 nan 0.000 0.537 48 E N -0.871 119.447 120.200 0.197 0.000 2.478 48 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 48 E C 1.925 178.536 176.600 0.017 0.000 1.046 48 E CA 0.483 56.919 56.400 0.061 0.000 0.870 48 E CB -0.039 29.665 29.700 0.006 0.000 0.818 48 E HN 0.473 nan 8.360 nan 0.000 0.527 49 A N 0.963 123.797 122.820 0.024 0.000 2.147 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.211 49 A C 2.207 179.653 177.584 -0.229 0.000 1.160 49 A CA 0.666 52.672 52.037 -0.051 0.000 0.781 49 A CB -0.139 18.859 19.000 -0.005 0.000 0.842 49 A HN 0.266 nan 8.150 nan 0.000 0.475 50 S N 0.899 116.405 115.700 -0.323 0.000 2.402 50 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 50 S C -0.503 173.788 174.600 -0.515 0.000 1.030 50 S CA 1.680 59.374 58.200 -0.843 0.000 1.003 50 S CB -1.532 61.393 63.200 -0.458 0.000 0.813 50 S HN 0.439 nan 8.310 nan 0.000 0.477 51 P HA 0.178 nan 4.420 nan 0.000 0.220 51 P C 1.391 178.598 177.300 -0.155 0.000 1.152 51 P CA 0.592 63.597 63.100 -0.158 0.000 0.812 51 P CB -0.093 31.555 31.700 -0.087 0.000 0.792 52 I N -0.388 120.088 120.570 -0.158 0.000 2.163 52 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 52 I C 2.107 178.152 176.117 -0.120 0.000 1.081 52 I CA 1.420 62.653 61.300 -0.111 0.000 1.353 52 I CB -0.527 37.424 38.000 -0.082 0.000 1.054 52 I HN -0.081 nan 8.210 nan 0.000 0.407 53 E N 0.475 120.553 120.200 -0.202 0.000 2.299 53 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 53 E C 1.638 178.153 176.600 -0.142 0.000 0.998 53 E CA 0.902 57.223 56.400 -0.132 0.000 0.851 53 E CB 0.095 29.780 29.700 -0.025 0.000 0.795 53 E HN 0.576 nan 8.360 nan 0.000 0.492 54 G N 1.673 110.305 108.800 -0.281 0.000 2.141 54 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.242 54 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.242 54 G C 0.058 174.901 174.900 -0.094 0.000 0.982 54 G CA 0.274 45.280 45.100 -0.156 0.000 0.662 54 G HN 0.238 nan 8.290 nan 0.000 0.527 55 F N 0.300 120.252 119.950 0.003 0.000 2.394 55 F HA 0.735 5.262 4.527 -0.000 0.000 0.340 55 F C -0.230 175.556 175.800 -0.023 0.000 1.105 55 F CA -2.722 55.273 58.000 -0.007 0.000 1.124 55 F CB 1.103 40.096 39.000 -0.010 0.000 1.145 55 F HN -0.095 nan 8.300 nan 0.000 0.505 56 D N 3.951 124.476 120.400 0.208 0.000 2.518 56 D HA 0.309 4.949 4.640 -0.000 0.000 0.230 56 D C -0.717 175.642 176.300 0.098 0.000 1.138 56 D CA 0.235 54.307 54.000 0.119 0.000 0.964 56 D CB 1.305 42.147 40.800 0.069 0.000 1.011 56 D HN 0.565 nan 8.370 nan 0.000 0.517 57 V N -0.444 119.526 119.914 0.094 0.000 2.686 57 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 57 V C -0.172 175.777 176.094 -0.242 0.000 1.065 57 V CA -1.242 61.032 62.300 -0.044 0.000 0.894 57 V CB 2.541 34.316 31.823 -0.081 0.000 1.004 57 V HN 0.160 nan 8.190 nan 0.000 0.424 58 R N 3.084 123.451 120.500 -0.221 0.000 2.347 58 R HA 0.660 5.000 4.340 -0.000 0.000 0.304 58 R C -1.243 174.898 176.300 -0.264 0.000 1.072 58 R CA -0.264 55.642 56.100 -0.324 0.000 0.980 58 R CB 1.351 31.630 30.300 -0.036 0.000 0.986 58 R HN 0.773 nan 8.270 nan 0.000 0.448 59 V N 4.822 124.528 119.914 -0.347 0.000 2.326 59 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 59 V C -0.183 175.959 176.094 0.081 0.000 1.015 59 V CA -0.709 61.530 62.300 -0.101 0.000 0.823 59 V CB 1.401 33.167 31.823 -0.095 0.000 1.009 59 V HN 0.952 nan 8.190 nan 0.000 0.436 60 T N 1.349 115.934 114.554 0.052 0.000 2.807 60 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 60 T C 0.217 174.928 174.700 0.018 0.000 0.993 60 T CA -0.470 61.669 62.100 0.066 0.000 0.970 60 T CB 1.798 70.701 68.868 0.057 0.000 0.950 60 T HN 0.768 nan 8.240 nan 0.000 0.441 61 G N 0.743 109.551 108.800 0.013 0.000 2.400 61 G HA2 0.584 4.543 3.960 -0.000 0.000 0.301 61 G HA3 0.584 4.543 3.960 -0.000 0.000 0.301 61 G C -0.650 174.231 174.900 -0.032 0.000 1.154 61 G CA -0.535 44.554 45.100 -0.019 0.000 0.852 61 G HN 0.965 nan 8.290 nan 0.000 0.511 62 T N -0.832 113.686 114.554 -0.060 0.000 2.769 62 T HA 0.377 4.727 4.350 -0.000 0.000 0.306 62 T C -0.035 174.604 174.700 -0.103 0.000 1.400 62 T CA -0.725 61.333 62.100 -0.070 0.000 1.007 62 T CB 1.174 69.998 68.868 -0.073 0.000 1.392 62 T HN 0.483 nan 8.240 nan 0.000 0.500 63 N N 1.033 119.679 118.700 -0.090 0.000 2.160 63 N HA 0.207 4.947 4.740 -0.000 0.000 0.226 63 N C -0.630 174.828 175.510 -0.087 0.000 1.256 63 N CA -0.324 52.669 53.050 -0.095 0.000 0.890 63 N CB 0.490 38.949 38.487 -0.046 0.000 1.116 63 N HN 0.297 nan 8.380 nan 0.000 0.517 64 N N 0.496 119.142 118.700 -0.090 0.000 2.479 64 N HA 0.109 4.849 4.740 -0.000 0.000 0.261 64 N C -0.008 175.472 175.510 -0.050 0.000 0.979 64 N CA -0.311 52.724 53.050 -0.025 0.000 0.930 64 N CB 0.742 39.232 38.487 0.004 0.000 1.172 64 N HN 0.042 nan 8.380 nan 0.000 0.499 65 Y N 2.099 122.398 120.300 -0.002 0.000 2.384 65 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 65 Y C 2.192 178.094 175.900 0.004 0.000 1.152 65 Y CA 1.473 59.572 58.100 -0.001 0.000 1.258 65 Y CB 0.034 38.492 38.460 -0.004 0.000 0.979 65 Y HN 0.742 nan 8.280 nan 0.000 0.549 66 A N -0.256 122.642 122.820 0.130 0.000 2.015 66 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 66 A C 1.809 179.423 177.584 0.050 0.000 1.163 66 A CA 1.734 53.821 52.037 0.082 0.000 0.646 66 A CB -0.409 18.626 19.000 0.059 0.000 0.806 66 A HN 0.331 nan 8.150 nan 0.000 0.448 67 D N -0.380 120.035 120.400 0.025 0.000 2.269 67 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 67 D C 1.964 178.269 176.300 0.009 0.000 0.963 67 D CA 1.736 55.740 54.000 0.007 0.000 0.864 67 D CB -0.297 40.494 40.800 -0.016 0.000 0.936 67 D HN 0.643 nan 8.370 nan 0.000 0.505 68 T N -1.815 112.750 114.554 0.018 0.000 3.129 68 T HA 0.319 4.669 4.350 -0.000 0.000 0.251 68 T C 0.969 175.700 174.700 0.053 0.000 1.117 68 T CA -0.080 62.036 62.100 0.028 0.000 1.034 68 T CB 0.029 68.920 68.868 0.038 0.000 0.968 68 T HN 0.052 nan 8.240 nan 0.000 0.526 69 A N 2.237 125.091 122.820 0.057 0.000 2.561 69 A HA 0.285 4.605 4.320 -0.000 0.000 0.234 69 A C 0.981 178.593 177.584 0.046 0.000 1.055 69 A CA 0.021 52.093 52.037 0.057 0.000 0.756 69 A CB -0.474 18.556 19.000 0.049 0.000 0.986 69 A HN 0.589 nan 8.150 nan 0.000 0.505 70 N N 0.022 118.752 118.700 0.050 0.000 2.741 70 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 70 N C -0.107 175.427 175.510 0.040 0.000 1.115 70 N CA 1.234 54.308 53.050 0.041 0.000 0.724 70 N CB -1.655 36.848 38.487 0.028 0.000 1.090 70 N HN 0.615 nan 8.380 nan 0.000 0.558 71 S N 0.288 116.018 115.700 0.051 0.000 2.585 71 S HA 0.092 4.562 4.470 -0.000 0.000 0.273 71 S C 1.226 175.855 174.600 0.049 0.000 1.339 71 S CA -0.416 57.811 58.200 0.044 0.000 1.028 71 S CB 1.044 64.272 63.200 0.047 0.000 0.906 71 S HN 0.116 nan 8.310 nan 0.000 0.528 72 D N 0.308 120.729 120.400 0.036 0.000 2.271 72 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 72 D C -0.070 176.257 176.300 0.046 0.000 0.967 72 D CA 0.883 54.905 54.000 0.036 0.000 0.867 72 D CB 0.440 41.254 40.800 0.022 0.000 0.960 72 D HN 0.168 nan 8.370 nan 0.000 0.509 73 V N 1.307 121.245 119.914 0.040 0.000 2.932 73 V HA 0.366 4.486 4.120 -0.000 0.000 0.307 73 V C -0.709 175.404 176.094 0.031 0.000 1.147 73 V CA -0.740 61.583 62.300 0.039 0.000 0.951 73 V CB 3.103 34.940 31.823 0.023 0.000 1.031 73 V HN -0.114 nan 8.190 nan 0.000 0.426 74 I N 3.561 124.146 120.570 0.026 0.000 2.436 74 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 74 I C -0.814 175.298 176.117 -0.008 0.000 1.010 74 I CA -0.904 60.401 61.300 0.009 0.000 1.098 74 I CB 2.132 40.133 38.000 0.001 0.000 1.266 74 I HN 0.255 nan 8.210 nan 0.000 0.434 75 V N 7.095 127.004 119.914 -0.008 0.000 2.459 75 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 75 V C -0.138 175.947 176.094 -0.015 0.000 1.029 75 V CA -0.644 61.649 62.300 -0.013 0.000 0.874 75 V CB 2.152 33.972 31.823 -0.004 0.000 0.985 75 V HN 0.390 nan 8.190 nan 0.000 0.438 76 V N 4.564 124.464 119.914 -0.023 0.000 2.313 76 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 76 V C 0.569 176.656 176.094 -0.012 0.000 1.017 76 V CA -0.145 62.144 62.300 -0.018 0.000 0.823 76 V CB 1.333 33.136 31.823 -0.033 0.000 1.010 76 V HN 1.037 nan 8.190 nan 0.000 0.443 77 T N -1.405 113.147 114.554 -0.003 0.000 3.487 77 T HA 0.080 4.430 4.350 -0.000 0.000 0.287 77 T C 1.038 175.742 174.700 0.006 0.000 1.004 77 T CA 0.274 62.377 62.100 0.005 0.000 0.977 77 T CB 0.267 69.142 68.868 0.012 0.000 1.180 77 T HN 0.595 nan 8.240 nan 0.000 0.490 78 S N 0.023 115.727 115.700 0.007 0.000 2.528 78 S HA 0.346 4.816 4.470 -0.000 0.000 0.219 78 S C 1.413 176.022 174.600 0.015 0.000 0.985 78 S CA -0.156 58.050 58.200 0.010 0.000 0.914 78 S CB -0.327 62.887 63.200 0.023 0.000 0.776 78 S HN 0.757 nan 8.310 nan 0.000 0.526 79 G N 1.260 110.071 108.800 0.018 0.000 2.554 79 G HA2 0.494 4.454 3.960 -0.000 0.000 0.238 79 G HA3 0.494 4.454 3.960 -0.000 0.000 0.238 79 G C 0.041 174.959 174.900 0.030 0.000 1.259 79 G CA -0.179 44.935 45.100 0.022 0.000 0.843 79 G HN 0.636 nan 8.290 nan 0.000 0.582 80 A N 2.836 125.674 122.820 0.030 0.000 2.354 80 A HA 0.691 5.011 4.320 -0.000 0.000 0.269 80 A C -1.603 176.007 177.584 0.043 0.000 1.109 80 A CA -1.062 50.996 52.037 0.035 0.000 0.800 80 A CB 0.633 19.650 19.000 0.029 0.000 1.045 80 A HN 0.617 nan 8.150 nan 0.000 0.489 81 P HA 0.392 nan 4.420 nan 0.000 0.285 81 P C -0.820 176.505 177.300 0.042 0.000 1.269 81 P CA -0.664 62.468 63.100 0.054 0.000 0.844 81 P CB 1.043 32.784 31.700 0.068 0.000 1.094 82 R N 0.894 121.417 120.500 0.038 0.000 2.577 82 R HA 0.526 4.866 4.340 -0.000 0.000 0.269 82 R C -0.150 176.164 176.300 0.024 0.000 1.084 82 R CA -0.677 55.440 56.100 0.028 0.000 1.163 82 R CB 0.892 31.207 30.300 0.025 0.000 1.100 82 R HN 0.363 nan 8.270 nan 0.000 0.547 83 K N 0.638 121.049 120.400 0.019 0.000 2.306 83 K HA 0.437 4.757 4.320 -0.000 0.000 0.236 83 K C -2.401 174.207 176.600 0.012 0.000 1.013 83 K CA -2.313 53.983 56.287 0.016 0.000 0.857 83 K CB 1.697 34.207 32.500 0.017 0.000 1.214 83 K HN 0.527 nan 8.250 nan 0.000 0.449 84 P HA -0.088 nan 4.420 nan 0.000 0.262 84 P C 0.396 177.700 177.300 0.007 0.000 1.182 84 P CA 0.898 64.003 63.100 0.008 0.000 0.761 84 P CB 0.431 32.136 31.700 0.007 0.000 0.795 85 G N 1.799 110.601 108.800 0.005 0.000 2.176 85 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 85 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 85 G C 0.029 174.931 174.900 0.004 0.000 0.986 85 G CA -0.104 44.998 45.100 0.003 0.000 0.643 85 G HN 0.480 nan 8.290 nan 0.000 0.522 86 M N 1.064 120.667 119.600 0.005 0.000 2.654 86 M HA 0.633 5.112 4.480 -0.000 0.000 0.310 86 M C 0.714 177.016 176.300 0.003 0.000 1.211 86 M CA -0.368 54.935 55.300 0.006 0.000 0.947 86 M CB 2.066 34.672 32.600 0.010 0.000 1.647 86 M HN 0.439 nan 8.290 nan 0.000 0.481 87 S N -0.095 115.607 115.700 0.003 0.000 2.664 87 S HA 0.517 4.987 4.470 -0.000 0.000 0.304 87 S C 0.481 175.085 174.600 0.006 0.000 1.099 87 S CA -0.954 57.245 58.200 -0.001 0.000 1.003 87 S CB 1.790 64.988 63.200 -0.003 0.000 1.092 87 S HN 0.760 nan 8.310 nan 0.000 0.525 88 R N 0.352 120.854 120.500 0.004 0.000 2.115 88 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 88 R C 1.504 177.820 176.300 0.026 0.000 1.111 88 R CA 1.519 57.632 56.100 0.022 0.000 0.976 88 R CB -0.391 29.927 30.300 0.029 0.000 0.870 88 R HN 0.682 nan 8.270 nan 0.000 0.445 89 E N 0.736 120.947 120.200 0.018 0.000 2.204 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 89 E C 1.248 177.858 176.600 0.017 0.000 0.990 89 E CA 0.966 57.377 56.400 0.019 0.000 0.821 89 E CB -0.157 29.551 29.700 0.014 0.000 0.750 89 E HN 0.212 nan 8.360 nan 0.000 0.477 90 D N -0.190 120.219 120.400 0.014 0.000 2.351 90 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 90 D C 1.168 177.477 176.300 0.016 0.000 0.968 90 D CA 0.705 54.713 54.000 0.013 0.000 0.899 90 D CB 0.112 40.918 40.800 0.011 0.000 0.907 90 D HN 0.264 nan 8.370 nan 0.000 0.514 91 L N 0.005 121.240 121.223 0.020 0.000 2.607 91 L HA 0.214 4.554 4.340 -0.000 0.000 0.228 91 L C 2.181 179.064 176.870 0.022 0.000 1.123 91 L CA -0.142 54.711 54.840 0.022 0.000 0.890 91 L CB 0.268 42.344 42.059 0.028 0.000 1.103 91 L HN -0.085 nan 8.230 nan 0.000 0.468 92 I N 0.515 121.097 120.570 0.021 0.000 2.315 92 I HA -0.359 3.811 4.170 -0.000 0.000 0.251 92 I C 2.390 178.517 176.117 0.017 0.000 1.125 92 I CA 1.642 62.954 61.300 0.021 0.000 1.392 92 I CB 0.145 38.156 38.000 0.020 0.000 1.065 92 I HN 0.302 nan 8.210 nan 0.000 0.424 93 K N -0.280 120.128 120.400 0.014 0.000 1.991 93 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 93 K C 1.941 178.548 176.600 0.012 0.000 1.045 93 K CA 1.540 57.834 56.287 0.011 0.000 0.937 93 K CB -0.249 32.256 32.500 0.010 0.000 0.720 93 K HN 0.186 nan 8.250 nan 0.000 0.438 94 V N 2.551 122.472 119.914 0.013 0.000 2.343 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 94 V C 1.577 177.679 176.094 0.014 0.000 1.051 94 V CA 1.755 64.063 62.300 0.013 0.000 1.036 94 V CB -0.547 31.285 31.823 0.015 0.000 0.654 94 V HN 0.327 nan 8.190 nan 0.000 0.451 95 N N 0.051 118.761 118.700 0.016 0.000 2.457 95 N HA 0.046 4.786 4.740 -0.000 0.000 0.180 95 N C 1.723 177.240 175.510 0.012 0.000 1.050 95 N CA 1.150 54.209 53.050 0.015 0.000 0.906 95 N CB -0.211 38.288 38.487 0.020 0.000 0.968 95 N HN 0.486 nan 8.380 nan 0.000 0.445 96 A N 0.985 123.813 122.820 0.013 0.000 1.897 96 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 96 A C 1.762 179.349 177.584 0.005 0.000 1.181 96 A CA 1.268 53.312 52.037 0.011 0.000 0.620 96 A CB -0.260 18.749 19.000 0.015 0.000 0.821 96 A HN 0.070 nan 8.150 nan 0.000 0.443 97 D N 0.305 120.708 120.400 0.005 0.000 2.084 97 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 97 D C 1.938 178.237 176.300 -0.001 0.000 0.990 97 D CA 1.374 55.375 54.000 0.001 0.000 0.826 97 D CB -0.418 40.384 40.800 0.003 0.000 0.971 97 D HN 0.495 nan 8.370 nan 0.000 0.453 98 I N 1.059 121.632 120.570 0.005 0.000 2.163 98 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 98 I C 2.394 178.513 176.117 0.003 0.000 1.085 98 I CA 1.214 62.520 61.300 0.010 0.000 1.347 98 I CB -0.523 37.487 38.000 0.015 0.000 1.044 98 I HN -0.003 nan 8.210 nan 0.000 0.408 99 T N 0.274 114.826 114.554 -0.003 0.000 2.684 99 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 99 T C 2.003 176.684 174.700 -0.032 0.000 1.036 99 T CA 1.537 63.627 62.100 -0.016 0.000 1.148 99 T CB -0.341 68.517 68.868 -0.018 0.000 0.863 99 T HN 0.326 nan 8.240 nan 0.000 0.436 100 R N 0.998 121.481 120.500 -0.028 0.000 2.083 100 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 100 R C 2.628 178.893 176.300 -0.060 0.000 1.137 100 R CA 1.560 57.636 56.100 -0.040 0.000 0.951 100 R CB -0.555 29.730 30.300 -0.025 0.000 0.851 100 R HN 0.366 nan 8.270 nan 0.000 0.434 101 A N 0.677 123.467 122.820 -0.049 0.000 1.873 101 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 101 A C 2.564 180.076 177.584 -0.121 0.000 1.193 101 A CA 1.823 53.816 52.037 -0.073 0.000 0.629 101 A CB -1.138 17.841 19.000 -0.035 0.000 0.826 101 A HN 0.640 nan 8.150 nan 0.000 0.447 102 C N -0.416 118.854 119.300 -0.050 0.000 2.432 102 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 102 C C 2.568 177.509 174.990 -0.082 0.000 1.249 102 C CA 0.802 59.817 59.018 -0.005 0.000 1.725 102 C CB -1.194 26.600 27.740 0.090 0.000 2.028 102 C HN 0.583 nan 8.230 nan 0.000 0.477 103 I N 2.533 123.047 120.570 -0.093 0.000 2.226 103 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 103 I C 2.681 178.704 176.117 -0.157 0.000 1.100 103 I CA 2.219 63.438 61.300 -0.135 0.000 1.374 103 I CB -1.660 36.251 38.000 -0.149 0.000 1.057 103 I HN 0.450 nan 8.210 nan 0.000 0.413 104 S N 0.725 116.336 115.700 -0.148 0.000 2.419 104 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 104 S C 1.762 176.256 174.600 -0.176 0.000 1.016 104 S CA 0.964 59.082 58.200 -0.137 0.000 0.974 104 S CB -0.482 62.649 63.200 -0.114 0.000 0.786 104 S HN 0.586 nan 8.310 nan 0.000 0.492 105 Q N 0.795 120.412 119.800 -0.305 0.000 2.165 105 Q HA 0.314 4.654 4.340 -0.000 0.000 0.197 105 Q C 2.551 178.402 176.000 -0.249 0.000 0.952 105 Q CA 0.941 56.483 55.803 -0.436 0.000 0.848 105 Q CB -0.303 27.794 28.738 -1.069 0.000 0.931 105 Q HN 0.692 nan 8.270 nan 0.000 0.470 106 A N 1.374 124.114 122.820 -0.133 0.000 1.903 106 A HA 0.102 4.422 4.320 -0.000 0.000 0.213 106 A C 2.340 179.945 177.584 0.034 0.000 1.185 106 A CA 1.125 53.211 52.037 0.082 0.000 0.628 106 A CB -0.729 18.373 19.000 0.169 0.000 0.830 106 A HN 0.321 nan 8.150 nan 0.000 0.446 107 A N 0.703 123.487 122.820 -0.059 0.000 1.903 107 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 107 A C 0.202 177.902 177.584 0.193 0.000 1.191 107 A CA 2.237 54.233 52.037 -0.068 0.000 0.638 107 A CB -1.874 16.949 19.000 -0.295 0.000 0.823 107 A HN 0.449 nan 8.150 nan 0.000 0.451 108 P HA -0.087 nan 4.420 nan 0.000 0.218 108 P C 1.150 178.512 177.300 0.103 0.000 1.149 108 P CA 0.816 63.983 63.100 0.113 0.000 0.817 108 P CB -0.108 31.619 31.700 0.045 0.000 0.785 109 L N -2.141 119.140 121.223 0.096 0.000 2.492 109 L HA 0.060 4.400 4.340 -0.000 0.000 0.223 109 L C 0.386 177.316 176.870 0.101 0.000 1.132 109 L CA 0.825 55.718 54.840 0.088 0.000 0.850 109 L CB -0.196 41.917 42.059 0.090 0.000 0.966 109 L HN -0.157 nan 8.230 nan 0.000 0.454 110 S N -0.421 115.370 115.700 0.153 0.000 2.359 110 S HA 0.213 4.683 4.470 -0.000 0.000 0.148 110 S C -1.716 173.031 174.600 0.245 0.000 1.610 110 S CA -0.678 57.618 58.200 0.160 0.000 1.274 110 S CB 0.911 64.202 63.200 0.152 0.000 1.380 110 S HN 0.020 nan 8.310 nan 0.000 0.380 111 P HA -0.100 nan 4.420 nan 0.000 0.219 111 P C 0.457 177.526 177.300 -0.384 0.000 1.146 111 P CA 1.188 64.185 63.100 -0.171 0.000 0.808 111 P CB 0.123 31.743 31.700 -0.133 0.000 0.779 112 N N -0.448 118.171 118.700 -0.134 0.000 2.270 112 N HA 0.154 4.894 4.740 -0.000 0.000 0.198 112 N C 0.782 176.288 175.510 -0.007 0.000 1.117 112 N CA 0.013 52.995 53.050 -0.114 0.000 0.845 112 N CB 0.250 38.700 38.487 -0.060 0.000 0.980 112 N HN 0.145 nan 8.380 nan 0.000 0.486 113 A N 0.560 123.450 122.820 0.117 0.000 2.332 113 A HA 0.440 4.760 4.320 -0.000 0.000 0.258 113 A C 0.268 177.999 177.584 0.244 0.000 1.087 113 A CA -0.248 51.899 52.037 0.183 0.000 0.802 113 A CB 0.748 19.872 19.000 0.207 0.000 1.042 113 A HN -0.019 nan 8.150 nan 0.000 0.489 114 V N 2.357 122.360 119.914 0.149 0.000 2.394 114 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 114 V C -0.087 176.060 176.094 0.089 0.000 1.031 114 V CA -0.079 62.300 62.300 0.131 0.000 0.881 114 V CB 1.091 32.960 31.823 0.076 0.000 0.982 114 V HN 0.646 nan 8.190 nan 0.000 0.451 115 I N 6.006 126.610 120.570 0.058 0.000 2.359 115 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 115 I C -0.402 175.693 176.117 -0.036 0.000 0.987 115 I CA -0.277 61.005 61.300 -0.030 0.000 1.225 115 I CB 1.468 39.379 38.000 -0.148 0.000 1.366 115 I HN 0.408 nan 8.210 nan 0.000 0.466 116 I N 6.732 127.279 120.570 -0.038 0.000 2.390 116 I HA 0.259 4.429 4.170 -0.000 0.000 0.283 116 I C -0.085 175.997 176.117 -0.059 0.000 1.016 116 I CA -0.577 60.698 61.300 -0.041 0.000 1.151 116 I CB 1.568 39.554 38.000 -0.024 0.000 1.293 116 I HN 0.546 nan 8.210 nan 0.000 0.458 117 M N 6.749 126.299 119.600 -0.084 0.000 2.255 117 M HA 0.290 4.770 4.480 -0.000 0.000 0.336 117 M C -0.106 176.151 176.300 -0.073 0.000 1.135 117 M CA 0.632 55.881 55.300 -0.086 0.000 1.145 117 M CB 1.317 33.845 32.600 -0.120 0.000 1.473 117 M HN 0.421 nan 8.290 nan 0.000 0.462 118 V N 1.265 121.145 119.914 -0.056 0.000 3.245 118 V HA 0.189 4.309 4.120 -0.000 0.000 0.246 118 V C 0.175 176.250 176.094 -0.032 0.000 1.487 118 V CA -0.269 61.999 62.300 -0.053 0.000 1.154 118 V CB -0.011 31.794 31.823 -0.031 0.000 0.971 118 V HN 0.811 nan 8.190 nan 0.000 0.443 119 N N 2.973 121.662 118.700 -0.018 0.000 2.293 119 N HA 0.024 4.764 4.740 -0.000 0.000 0.253 119 N C -0.255 175.265 175.510 0.016 0.000 1.248 119 N CA 0.664 53.716 53.050 0.004 0.000 0.845 119 N CB 0.021 38.508 38.487 0.001 0.000 1.073 119 N HN 0.335 nan 8.380 nan 0.000 0.464 120 N N 1.718 120.442 118.700 0.040 0.000 2.492 120 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 120 N C -2.532 173.008 175.510 0.051 0.000 1.133 120 N CA -1.365 51.724 53.050 0.066 0.000 0.961 120 N CB 1.043 39.587 38.487 0.094 0.000 1.186 120 N HN 0.300 nan 8.380 nan 0.000 0.493 121 P HA -0.013 nan 4.420 nan 0.000 0.276 121 P C 1.270 178.618 177.300 0.080 0.000 1.264 121 P CA -0.349 62.797 63.100 0.078 0.000 0.769 121 P CB 0.892 32.630 31.700 0.063 0.000 0.840 122 L N 4.362 125.645 121.223 0.100 0.000 1.991 122 L HA -0.228 4.112 4.340 -0.000 0.000 0.221 122 L C 1.493 178.397 176.870 0.056 0.000 1.079 122 L CA 2.362 57.233 54.840 0.051 0.000 0.778 122 L CB -1.049 41.016 42.059 0.009 0.000 0.893 122 L HN 0.386 nan 8.230 nan 0.000 0.437 123 D N -0.350 120.118 120.400 0.114 0.000 2.117 123 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 123 D C 2.049 178.458 176.300 0.182 0.000 0.987 123 D CA 1.499 55.602 54.000 0.173 0.000 0.829 123 D CB 0.187 41.122 40.800 0.224 0.000 0.961 123 D HN 0.513 nan 8.370 nan 0.000 0.460 124 A N 1.464 124.365 122.820 0.134 0.000 1.873 124 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 124 A C 2.229 179.879 177.584 0.111 0.000 1.186 124 A CA 1.101 53.212 52.037 0.123 0.000 0.616 124 A CB -0.354 18.688 19.000 0.070 0.000 0.823 124 A HN 0.047 nan 8.150 nan 0.000 0.442 125 M N 0.068 119.701 119.600 0.054 0.000 2.213 125 M HA -0.099 4.380 4.480 -0.000 0.000 0.263 125 M C 2.032 178.303 176.300 -0.048 0.000 1.062 125 M CA 1.865 57.172 55.300 0.011 0.000 1.105 125 M CB -1.933 30.666 32.600 -0.002 0.000 1.385 125 M HN 0.440 nan 8.290 nan 0.000 0.417 126 T N -0.749 113.747 114.554 -0.097 0.000 2.857 126 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 126 T C 1.691 176.117 174.700 -0.456 0.000 1.048 126 T CA 0.928 62.828 62.100 -0.334 0.000 1.139 126 T CB -0.398 68.207 68.868 -0.437 0.000 0.874 126 T HN 0.305 nan 8.240 nan 0.000 0.455 127 Y N 1.626 121.798 120.300 -0.213 0.000 2.145 127 Y HA -0.062 4.488 4.550 -0.000 0.000 0.286 127 Y C 2.146 178.040 175.900 -0.009 0.000 1.145 127 Y CA 0.800 58.935 58.100 0.059 0.000 1.148 127 Y CB -0.520 38.078 38.460 0.230 0.000 0.981 127 Y HN 0.066 nan 8.280 nan 0.000 0.507 128 L N 0.560 121.896 121.223 0.188 0.000 2.042 128 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 128 L C 2.409 179.257 176.870 -0.038 0.000 1.076 128 L CA 2.244 57.141 54.840 0.096 0.000 0.749 128 L CB -1.330 40.767 42.059 0.063 0.000 0.893 128 L HN 0.269 nan 8.230 nan 0.000 0.432 129 A N -0.760 121.991 122.820 -0.114 0.000 1.933 129 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 129 A C 2.425 179.885 177.584 -0.206 0.000 1.175 129 A CA 1.683 53.616 52.037 -0.173 0.000 0.628 129 A CB -1.080 17.796 19.000 -0.207 0.000 0.814 129 A HN 0.568 nan 8.150 nan 0.000 0.444 130 A N -0.661 122.021 122.820 -0.229 0.000 1.969 130 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 130 A C 1.951 179.438 177.584 -0.162 0.000 1.169 130 A CA 1.984 53.909 52.037 -0.188 0.000 0.635 130 A CB -0.338 18.570 19.000 -0.153 0.000 0.810 130 A HN 0.514 nan 8.150 nan 0.000 0.445 131 E N -0.344 119.762 120.200 -0.157 0.000 2.051 131 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 131 E C 1.849 178.418 176.600 -0.052 0.000 0.979 131 E CA 1.314 57.662 56.400 -0.087 0.000 0.803 131 E CB -0.238 29.462 29.700 -0.001 0.000 0.761 131 E HN 0.213 nan 8.360 nan 0.000 0.451 132 V N 0.806 120.683 119.914 -0.061 0.000 2.626 132 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 132 V C 2.215 178.264 176.094 -0.076 0.000 1.067 132 V CA 1.866 64.130 62.300 -0.061 0.000 1.081 132 V CB -0.506 31.273 31.823 -0.072 0.000 0.686 132 V HN 0.405 nan 8.190 nan 0.000 0.468 133 S N -0.470 115.158 115.700 -0.120 0.000 2.456 133 S HA 0.220 4.690 4.470 -0.000 0.000 0.224 133 S C 1.822 176.496 174.600 0.124 0.000 1.035 133 S CA 0.765 58.883 58.200 -0.136 0.000 0.940 133 S CB 0.410 63.279 63.200 -0.553 0.000 0.799 133 S HN 1.078 nan 8.310 nan 0.000 0.508 134 G N 0.848 109.698 108.800 0.083 0.000 2.155 134 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 134 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 134 G C -0.116 174.921 174.900 0.229 0.000 0.983 134 G CA 0.281 45.451 45.100 0.117 0.000 0.676 134 G HN 0.436 nan 8.290 nan 0.000 0.528 135 F N 0.916 120.831 119.950 -0.057 0.000 2.410 135 F HA 0.474 5.001 4.527 -0.000 0.000 0.334 135 F C -1.207 174.563 175.800 -0.051 0.000 1.134 135 F CA -2.585 55.388 58.000 -0.044 0.000 1.227 135 F CB 0.122 39.101 39.000 -0.035 0.000 1.194 135 F HN -0.140 nan 8.300 nan 0.000 0.571 136 P HA 0.004 nan 4.420 nan 0.000 0.266 136 P C 0.479 177.823 177.300 0.072 0.000 1.195 136 P CA -0.027 63.095 63.100 0.037 0.000 0.768 136 P CB 0.564 32.268 31.700 0.006 0.000 0.838 137 K N 2.918 123.328 120.400 0.016 0.000 2.152 137 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 137 K C 1.515 178.205 176.600 0.150 0.000 1.048 137 K CA 1.483 57.797 56.287 0.045 0.000 0.933 137 K CB -0.296 32.138 32.500 -0.111 0.000 0.721 137 K HN 0.630 nan 8.250 nan 0.000 0.447 138 E N 0.809 121.075 120.200 0.110 0.000 2.347 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 138 E C 1.132 177.803 176.600 0.118 0.000 1.008 138 E CA 0.737 57.205 56.400 0.113 0.000 0.852 138 E CB -0.090 29.656 29.700 0.076 0.000 0.783 138 E HN 0.237 nan 8.360 nan 0.000 0.505 139 R N 0.757 121.334 120.500 0.129 0.000 2.393 139 R HA 0.268 4.608 4.340 -0.000 0.000 0.244 139 R C -0.310 176.085 176.300 0.159 0.000 0.920 139 R CA -0.009 56.178 56.100 0.144 0.000 1.076 139 R CB 1.144 31.540 30.300 0.160 0.000 1.119 139 R HN -0.055 nan 8.270 nan 0.000 0.524 140 V N 3.423 123.422 119.914 0.142 0.000 2.447 140 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 140 V C -0.152 175.987 176.094 0.075 0.000 1.021 140 V CA -0.784 61.546 62.300 0.051 0.000 0.850 140 V CB 1.606 33.425 31.823 -0.007 0.000 1.005 140 V HN 0.141 nan 8.190 nan 0.000 0.426 141 I N 1.500 122.075 120.570 0.008 0.000 3.074 141 I HA 1.044 5.214 4.170 -0.000 0.000 0.310 141 I C 0.061 176.147 176.117 -0.052 0.000 1.153 141 I CA -0.919 60.408 61.300 0.046 0.000 0.993 141 I CB 2.670 40.727 38.000 0.095 0.000 1.237 141 I HN 0.578 nan 8.210 nan 0.000 0.443 142 G N 1.785 110.573 108.800 -0.020 0.000 2.452 142 G HA2 0.441 4.401 3.960 -0.000 0.000 0.324 142 G HA3 0.441 4.401 3.960 -0.000 0.000 0.324 142 G C -1.430 173.437 174.900 -0.054 0.000 1.214 142 G CA -0.389 44.676 45.100 -0.059 0.000 0.947 142 G HN 0.607 nan 8.290 nan 0.000 0.478 143 Q N 0.630 120.376 119.800 -0.091 0.000 2.274 143 Q HA 0.631 4.971 4.340 -0.000 0.000 0.256 143 Q C 0.134 176.008 176.000 -0.210 0.000 0.927 143 Q CA 0.152 55.886 55.803 -0.114 0.000 0.939 143 Q CB 1.430 30.108 28.738 -0.101 0.000 1.201 143 Q HN 0.691 nan 8.270 nan 0.000 0.426 144 A N 3.320 126.015 122.820 -0.210 0.000 1.547 144 A HA 0.176 4.496 4.320 -0.000 0.000 0.206 144 A C 1.310 178.823 177.584 -0.119 0.000 1.773 144 A CA 0.696 52.528 52.037 -0.343 0.000 1.530 144 A CB -0.833 17.974 19.000 -0.321 0.000 1.435 144 A HN 0.684 nan 8.150 nan 0.000 0.420 145 G N 0.606 109.361 108.800 -0.075 0.000 2.491 145 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 145 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 145 G C 1.500 176.376 174.900 -0.041 0.000 1.180 145 G CA 2.112 47.181 45.100 -0.050 0.000 0.774 145 G HN 0.638 nan 8.290 nan 0.000 0.562 146 V N 0.953 120.833 119.914 -0.056 0.000 2.282 146 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 146 V C 2.714 178.772 176.094 -0.059 0.000 1.057 146 V CA 1.886 64.151 62.300 -0.059 0.000 1.032 146 V CB -0.643 31.135 31.823 -0.075 0.000 0.645 146 V HN 0.386 nan 8.190 nan 0.000 0.447 147 L N 0.432 121.618 121.223 -0.061 0.000 2.017 147 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 147 L C 2.165 179.033 176.870 -0.002 0.000 1.073 147 L CA 2.146 56.961 54.840 -0.041 0.000 0.745 147 L CB -1.045 40.995 42.059 -0.032 0.000 0.894 147 L HN 0.316 nan 8.230 nan 0.000 0.432 148 D N 0.149 120.573 120.400 0.040 0.000 2.097 148 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 148 D C 2.121 178.446 176.300 0.042 0.000 0.989 148 D CA 1.694 55.727 54.000 0.056 0.000 0.827 148 D CB -0.190 40.649 40.800 0.064 0.000 0.966 148 D HN 0.534 nan 8.370 nan 0.000 0.456 149 A N 1.024 123.866 122.820 0.038 0.000 2.015 149 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 149 A C 2.285 179.899 177.584 0.051 0.000 1.163 149 A CA 1.796 53.894 52.037 0.102 0.000 0.646 149 A CB -0.404 18.637 19.000 0.067 0.000 0.806 149 A HN 0.238 nan 8.150 nan 0.000 0.448 150 A N 0.009 122.809 122.820 -0.032 0.000 1.898 150 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 150 A C 2.246 179.720 177.584 -0.184 0.000 1.181 150 A CA 1.281 53.255 52.037 -0.104 0.000 0.620 150 A CB -0.421 18.509 19.000 -0.118 0.000 0.819 150 A HN 0.521 nan 8.150 nan 0.000 0.442 151 R N -2.016 118.370 120.500 -0.190 0.000 2.081 151 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 151 R C 2.147 178.090 176.300 -0.596 0.000 1.131 151 R CA 1.618 57.446 56.100 -0.453 0.000 0.960 151 R CB -0.599 29.563 30.300 -0.229 0.000 0.856 151 R HN 0.659 nan 8.270 nan 0.000 0.436 152 Y N 2.071 122.217 120.300 -0.256 0.000 2.097 152 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 152 Y C 2.160 178.001 175.900 -0.097 0.000 1.152 152 Y CA 1.511 59.579 58.100 -0.054 0.000 1.136 152 Y CB -0.325 38.138 38.460 0.004 0.000 0.975 152 Y HN -0.136 nan 8.280 nan 0.000 0.498 153 R N -1.002 119.375 120.500 -0.204 0.000 2.127 153 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 153 R C 2.179 178.330 176.300 -0.249 0.000 1.134 153 R CA 1.807 57.739 56.100 -0.279 0.000 0.975 153 R CB -0.577 29.611 30.300 -0.186 0.000 0.865 153 R HN 0.302 nan 8.270 nan 0.000 0.447 154 T N 0.629 115.002 114.554 -0.303 0.000 2.737 154 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 154 T C 1.265 175.870 174.700 -0.159 0.000 1.038 154 T CA 1.176 63.104 62.100 -0.285 0.000 1.144 154 T CB -0.182 68.438 68.868 -0.414 0.000 0.866 154 T HN 0.065 nan 8.240 nan 0.000 0.434 155 F N 1.009 120.931 119.950 -0.047 0.000 2.216 155 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 155 F C 2.091 177.847 175.800 -0.073 0.000 1.085 155 F CA -0.222 57.758 58.000 -0.033 0.000 1.326 155 F CB -0.969 38.043 39.000 0.020 0.000 1.027 155 F HN 0.175 nan 8.300 nan 0.000 0.497 156 I N -0.373 120.201 120.570 0.006 0.000 2.286 156 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 156 I C 2.602 178.658 176.117 -0.101 0.000 1.104 156 I CA 1.100 62.339 61.300 -0.102 0.000 1.397 156 I CB -0.687 37.145 38.000 -0.280 0.000 1.072 156 I HN 0.075 nan 8.210 nan 0.000 0.417 157 A N 0.649 123.401 122.820 -0.114 0.000 1.902 157 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 157 A C 2.341 179.898 177.584 -0.046 0.000 1.181 157 A CA 1.544 53.518 52.037 -0.105 0.000 0.623 157 A CB -0.541 18.394 19.000 -0.108 0.000 0.818 157 A HN 0.309 nan 8.150 nan 0.000 0.443 158 M N -1.358 118.240 119.600 -0.003 0.000 2.086 158 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 158 M C 2.224 178.541 176.300 0.030 0.000 1.067 158 M CA 2.013 57.331 55.300 0.029 0.000 1.116 158 M CB -0.284 32.366 32.600 0.084 0.000 1.348 158 M HN 0.489 nan 8.290 nan 0.000 0.407 159 E N 0.624 120.846 120.200 0.036 0.000 2.051 159 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 159 E C 1.747 178.369 176.600 0.037 0.000 0.991 159 E CA 1.855 58.276 56.400 0.036 0.000 0.799 159 E CB -0.146 29.579 29.700 0.042 0.000 0.748 159 E HN 0.415 nan 8.360 nan 0.000 0.449 160 A N -0.529 122.303 122.820 0.020 0.000 2.206 160 A HA 0.288 4.608 4.320 -0.000 0.000 0.211 160 A C 1.582 179.194 177.584 0.047 0.000 1.158 160 A CA 0.870 52.939 52.037 0.053 0.000 0.761 160 A CB -0.759 18.222 19.000 -0.033 0.000 0.801 160 A HN 0.463 nan 8.150 nan 0.000 0.473 161 G N -0.515 108.294 108.800 0.015 0.000 2.295 161 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.287 161 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.287 161 G C 0.215 175.115 174.900 0.001 0.000 1.055 161 G CA 0.795 45.903 45.100 0.013 0.000 0.922 161 G HN 1.788 nan 8.290 nan 0.000 0.503 162 V N -3.445 116.446 119.914 -0.039 0.000 3.155 162 V HA 0.924 5.044 4.120 -0.000 0.000 0.313 162 V C 0.742 176.794 176.094 -0.070 0.000 1.162 162 V CA -0.351 61.914 62.300 -0.058 0.000 1.048 162 V CB 1.603 33.352 31.823 -0.124 0.000 1.092 162 V HN 1.264 nan 8.190 nan 0.000 0.447 163 S N 0.442 116.103 115.700 -0.066 0.000 2.516 163 S HA 0.155 4.625 4.470 -0.000 0.000 0.282 163 S C 1.166 175.714 174.600 -0.087 0.000 1.286 163 S CA -0.039 58.123 58.200 -0.063 0.000 1.066 163 S CB 0.812 63.983 63.200 -0.048 0.000 0.884 163 S HN 2.004 nan 8.310 nan 0.000 0.491 164 V N 3.751 123.616 119.914 -0.083 0.000 2.688 164 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 164 V C 1.924 177.961 176.094 -0.096 0.000 1.084 164 V CA 1.678 63.918 62.300 -0.100 0.000 1.103 164 V CB -1.127 30.639 31.823 -0.096 0.000 0.688 164 V HN 0.937 nan 8.190 nan 0.000 0.480 165 Q N 0.017 119.771 119.800 -0.077 0.000 2.488 165 Q HA -0.057 4.283 4.340 -0.000 0.000 0.211 165 Q C 1.026 176.984 176.000 -0.069 0.000 0.967 165 Q CA 1.145 56.909 55.803 -0.066 0.000 0.926 165 Q CB 0.004 28.713 28.738 -0.048 0.000 0.992 165 Q HN 0.741 nan 8.270 nan 0.000 0.506 166 D N -0.367 119.981 120.400 -0.087 0.000 2.433 166 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 166 D C -0.344 175.880 176.300 -0.126 0.000 1.114 166 D CA 0.179 54.124 54.000 -0.092 0.000 0.837 166 D CB 1.128 41.874 40.800 -0.090 0.000 0.984 166 D HN -0.062 nan 8.370 nan 0.000 0.505 167 V N 1.757 121.587 119.914 -0.139 0.000 2.407 167 V HA 0.256 4.376 4.120 -0.000 0.000 0.278 167 V C 0.156 176.176 176.094 -0.124 0.000 1.037 167 V CA -0.462 61.739 62.300 -0.166 0.000 0.900 167 V CB 1.836 33.538 31.823 -0.203 0.000 0.983 167 V HN -0.100 nan 8.190 nan 0.000 0.459 168 Q N 2.669 122.408 119.800 -0.102 0.000 2.377 168 Q HA 0.875 5.215 4.340 -0.000 0.000 0.271 168 Q C -0.741 175.241 176.000 -0.029 0.000 1.077 168 Q CA -0.817 54.956 55.803 -0.050 0.000 0.820 168 Q CB 2.810 31.538 28.738 -0.017 0.000 1.347 168 Q HN 0.906 nan 8.270 nan 0.000 0.444 169 A N 1.963 124.801 122.820 0.030 0.000 2.530 169 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 169 A C -1.597 176.090 177.584 0.173 0.000 1.059 169 A CA -0.618 51.500 52.037 0.135 0.000 0.782 169 A CB 1.339 20.415 19.000 0.127 0.000 1.301 169 A HN 0.630 nan 8.150 nan 0.000 0.394 170 M N 2.457 122.171 119.600 0.190 0.000 2.314 170 M HA 0.804 5.284 4.480 -0.000 0.000 0.342 170 M C -1.326 175.003 176.300 0.048 0.000 1.171 170 M CA -1.249 54.104 55.300 0.089 0.000 1.098 170 M CB 1.198 33.822 32.600 0.040 0.000 1.559 170 M HN 0.934 nan 8.290 nan 0.000 0.459 171 L N 5.592 126.789 121.223 -0.042 0.000 2.493 171 L HA 0.661 5.001 4.340 -0.000 0.000 0.265 171 L C -1.933 174.837 176.870 -0.167 0.000 0.954 171 L CA -0.302 54.470 54.840 -0.114 0.000 0.844 171 L CB 1.684 43.682 42.059 -0.101 0.000 1.302 171 L HN 0.920 nan 8.230 nan 0.000 0.405 172 M N 2.709 122.171 119.600 -0.229 0.000 2.796 172 M HA 0.896 5.376 4.480 -0.000 0.000 0.303 172 M C 0.401 176.441 176.300 -0.433 0.000 1.240 172 M CA -0.120 54.979 55.300 -0.335 0.000 0.831 172 M CB 2.231 34.603 32.600 -0.379 0.000 1.750 172 M HN 0.896 nan 8.290 nan 0.000 0.484 173 G N -0.061 108.255 108.800 -0.806 0.000 2.655 173 G HA2 0.084 4.044 3.960 -0.000 0.000 0.680 173 G HA3 0.084 4.044 3.960 -0.000 0.000 0.680 173 G C -0.372 174.054 174.900 -0.790 0.000 1.302 173 G CA -0.732 43.676 45.100 -1.153 0.000 0.872 173 G HN 1.130 nan 8.290 nan 0.000 0.540 174 G N -1.304 107.244 108.800 -0.419 0.000 2.554 174 G HA2 0.460 4.420 3.960 -0.000 0.000 0.238 174 G HA3 0.460 4.420 3.960 -0.000 0.000 0.238 174 G C 0.209 175.094 174.900 -0.026 0.000 1.259 174 G CA 0.584 45.651 45.100 -0.055 0.000 0.843 174 G HN 1.432 nan 8.290 nan 0.000 0.582 175 H N 0.391 119.431 119.070 -0.051 0.000 3.045 175 H HA 0.489 5.045 4.556 -0.000 0.000 0.254 175 H C 0.730 176.048 175.328 -0.017 0.000 1.747 175 H CA 0.680 56.703 56.048 -0.042 0.000 1.444 175 H CB -0.476 29.272 29.762 -0.025 0.000 1.778 175 H HN 0.677 nan 8.280 nan 0.000 0.544 176 G N 1.681 110.365 108.800 -0.193 0.000 2.619 176 G HA2 0.034 3.994 3.960 -0.000 0.000 0.305 176 G HA3 0.034 3.994 3.960 -0.000 0.000 0.305 176 G C -0.033 174.788 174.900 -0.130 0.000 1.330 176 G CA -0.601 44.399 45.100 -0.168 0.000 0.789 176 G HN 0.272 nan 8.290 nan 0.000 0.487 177 D N -0.067 120.280 120.400 -0.088 0.000 2.203 177 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 177 D C 1.620 177.888 176.300 -0.053 0.000 0.997 177 D CA 1.366 55.327 54.000 -0.065 0.000 0.863 177 D CB 0.212 40.987 40.800 -0.042 0.000 0.928 177 D HN 0.454 nan 8.370 nan 0.000 0.458 178 E N -0.075 120.100 120.200 -0.041 0.000 2.403 178 E HA 0.084 4.434 4.350 -0.000 0.000 0.188 178 E C 0.568 177.140 176.600 -0.046 0.000 1.056 178 E CA -0.191 56.193 56.400 -0.026 0.000 0.892 178 E CB -0.556 29.148 29.700 0.008 0.000 1.049 178 E HN 0.496 nan 8.360 nan 0.000 0.465 179 M N -1.112 118.440 119.600 -0.081 0.000 2.250 179 M HA 0.133 4.613 4.480 -0.000 0.000 0.325 179 M C -0.204 176.023 176.300 -0.122 0.000 1.084 179 M CA 0.010 55.240 55.300 -0.117 0.000 1.161 179 M CB 0.638 33.164 32.600 -0.123 0.000 1.481 179 M HN -0.258 nan 8.290 nan 0.000 0.449 180 V N 3.238 123.059 119.914 -0.155 0.000 2.239 180 V HA 0.358 4.478 4.120 -0.000 0.000 0.267 180 V C -2.164 173.819 176.094 -0.185 0.000 1.056 180 V CA -1.525 60.687 62.300 -0.146 0.000 0.830 180 V CB 0.167 31.915 31.823 -0.125 0.000 1.090 180 V HN 0.733 nan 8.190 nan 0.000 0.459 181 P HA 0.237 nan 4.420 nan 0.000 0.271 181 P C -0.583 176.572 177.300 -0.242 0.000 1.216 181 P CA -0.039 62.804 63.100 -0.428 0.000 0.771 181 P CB 1.281 32.491 31.700 -0.816 0.000 0.864 182 L N 5.970 127.140 121.223 -0.089 0.000 2.371 182 L HA 0.264 4.604 4.340 -0.000 0.000 0.262 182 L C -1.471 175.562 176.870 0.273 0.000 1.054 182 L CA -1.911 53.006 54.840 0.128 0.000 0.924 182 L CB 1.218 43.395 42.059 0.197 0.000 1.295 182 L HN 0.169 nan 8.230 nan 0.000 0.441 183 P HA -0.223 nan 4.420 nan 0.000 0.217 183 P C 1.548 178.948 177.300 0.167 0.000 1.151 183 P CA 1.263 64.519 63.100 0.258 0.000 0.849 183 P CB 0.125 31.936 31.700 0.185 0.000 0.787 184 R N -1.521 119.057 120.500 0.130 0.000 2.237 184 R HA -0.022 4.318 4.340 -0.000 0.000 0.219 184 R C 0.621 176.761 176.300 -0.265 0.000 1.080 184 R CA 0.903 56.965 56.100 -0.062 0.000 0.995 184 R CB -0.392 29.846 30.300 -0.102 0.000 0.875 184 R HN 0.165 nan 8.270 nan 0.000 0.462 185 F N -0.199 119.798 119.950 0.078 0.000 2.850 185 F HA 0.333 4.860 4.527 -0.000 0.000 0.306 185 F C -0.421 175.429 175.800 0.084 0.000 1.162 185 F CA -0.440 57.602 58.000 0.070 0.000 1.327 185 F CB 1.137 40.174 39.000 0.061 0.000 0.953 185 F HN -0.217 nan 8.300 nan 0.000 0.507 186 S N 0.328 116.131 115.700 0.172 0.000 2.552 186 S HA 0.672 5.142 4.470 -0.000 0.000 0.314 186 S C 0.001 174.615 174.600 0.023 0.000 1.099 186 S CA -0.687 57.578 58.200 0.109 0.000 1.070 186 S CB 1.531 64.805 63.200 0.123 0.000 0.998 186 S HN 0.287 nan 8.310 nan 0.000 0.474 187 T N -0.319 114.225 114.554 -0.016 0.000 2.883 187 T HA 0.748 5.098 4.350 -0.000 0.000 0.296 187 T C -0.837 173.800 174.700 -0.105 0.000 1.117 187 T CA -0.809 61.272 62.100 -0.032 0.000 1.006 187 T CB 0.854 69.723 68.868 0.002 0.000 1.191 187 T HN 0.443 nan 8.240 nan 0.000 0.508 188 I N 1.907 122.401 120.570 -0.127 0.000 2.420 188 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 188 I C 0.154 176.227 176.117 -0.074 0.000 1.019 188 I CA -0.770 60.390 61.300 -0.233 0.000 1.130 188 I CB 1.516 39.110 38.000 -0.676 0.000 1.262 188 I HN 0.948 nan 8.210 nan 0.000 0.454 189 S N 4.493 120.161 115.700 -0.054 0.000 3.614 189 S HA -0.212 4.258 4.470 -0.000 0.000 0.360 189 S C 1.244 175.857 174.600 0.022 0.000 1.023 189 S CA 0.922 59.118 58.200 -0.006 0.000 1.114 189 S CB -1.094 62.115 63.200 0.015 0.000 0.907 189 S HN 1.316 nan 8.310 nan 0.000 0.470 190 G N -0.604 108.204 108.800 0.014 0.000 2.179 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 190 G C 0.017 174.944 174.900 0.046 0.000 0.977 190 G CA 0.310 45.425 45.100 0.025 0.000 0.641 190 G HN 0.764 nan 8.290 nan 0.000 0.533 191 I N 1.835 122.456 120.570 0.086 0.000 2.336 191 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 191 I C -2.064 174.154 176.117 0.168 0.000 0.991 191 I CA -2.554 58.836 61.300 0.150 0.000 1.227 191 I CB 1.736 39.916 38.000 0.300 0.000 1.366 191 I HN -0.192 nan 8.210 nan 0.000 0.466 192 P HA -0.108 nan 4.420 nan 0.000 0.261 192 P C 1.099 178.512 177.300 0.189 0.000 1.173 192 P CA 0.059 63.215 63.100 0.093 0.000 0.760 192 P CB 0.495 32.222 31.700 0.044 0.000 0.783 193 V N 1.563 121.555 119.914 0.130 0.000 2.867 193 V HA -0.209 3.911 4.120 -0.000 0.000 0.260 193 V C 1.677 177.898 176.094 0.212 0.000 1.099 193 V CA 2.011 64.407 62.300 0.160 0.000 1.122 193 V CB -1.703 30.127 31.823 0.012 0.000 0.708 193 V HN 0.561 nan 8.190 nan 0.000 0.490 194 S N 0.110 115.893 115.700 0.139 0.000 2.474 194 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 194 S C 1.640 176.288 174.600 0.079 0.000 0.997 194 S CA 1.056 59.313 58.200 0.095 0.000 0.949 194 S CB -0.472 62.761 63.200 0.054 0.000 0.766 194 S HN 0.666 nan 8.310 nan 0.000 0.517 195 E N 0.290 120.547 120.200 0.095 0.000 2.482 195 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 195 E C 0.456 176.914 176.600 -0.237 0.000 1.047 195 E CA 0.451 56.798 56.400 -0.088 0.000 0.869 195 E CB -0.169 29.421 29.700 -0.182 0.000 0.836 195 E HN 0.726 nan 8.360 nan 0.000 0.520 196 F N -0.592 119.352 119.950 -0.010 0.000 2.711 196 F HA 0.200 4.727 4.527 -0.000 0.000 0.296 196 F C 0.744 176.541 175.800 -0.006 0.000 1.096 196 F CA -0.132 57.861 58.000 -0.010 0.000 1.280 196 F CB 0.863 39.853 39.000 -0.016 0.000 1.060 196 F HN -0.178 nan 8.300 nan 0.000 0.608 197 I N 0.389 121.074 120.570 0.190 0.000 2.545 197 I HA 0.500 4.670 4.170 -0.000 0.000 0.292 197 I C 0.231 176.391 176.117 0.072 0.000 1.040 197 I CA -1.705 59.661 61.300 0.110 0.000 1.068 197 I CB 0.935 38.992 38.000 0.095 0.000 1.251 197 I HN -0.112 nan 8.210 nan 0.000 0.424 198 A N 7.394 130.244 122.820 0.050 0.000 2.445 198 A HA 0.390 4.710 4.320 -0.000 0.000 0.242 198 A C -1.518 176.090 177.584 0.039 0.000 1.075 198 A CA -0.671 51.386 52.037 0.034 0.000 0.777 198 A CB -0.280 18.735 19.000 0.024 0.000 1.013 198 A HN 0.604 nan 8.150 nan 0.000 0.493 199 P HA -0.229 nan 4.420 nan 0.000 0.216 199 P C 0.992 178.312 177.300 0.033 0.000 1.154 199 P CA 1.768 64.890 63.100 0.036 0.000 0.865 199 P CB 0.023 31.739 31.700 0.027 0.000 0.789 200 D N -0.821 119.593 120.400 0.023 0.000 2.117 200 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 200 D C 1.990 178.301 176.300 0.018 0.000 0.982 200 D CA 1.227 55.237 54.000 0.017 0.000 0.828 200 D CB -0.680 40.127 40.800 0.011 0.000 0.967 200 D HN -0.004 nan 8.370 nan 0.000 0.464 201 R N -0.053 120.461 120.500 0.023 0.000 2.092 201 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 201 R C 2.257 178.579 176.300 0.038 0.000 1.119 201 R CA 0.400 56.514 56.100 0.023 0.000 0.970 201 R CB -0.986 29.330 30.300 0.027 0.000 0.864 201 R HN 0.235 nan 8.270 nan 0.000 0.440 202 L N -0.085 121.171 121.223 0.055 0.000 2.201 202 L HA 0.093 4.433 4.340 -0.000 0.000 0.212 202 L C 1.819 178.742 176.870 0.090 0.000 1.105 202 L CA 1.855 56.747 54.840 0.088 0.000 0.775 202 L CB -0.694 41.422 42.059 0.094 0.000 0.913 202 L HN 0.203 nan 8.230 nan 0.000 0.440 203 A N -1.292 121.560 122.820 0.054 0.000 1.897 203 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 203 A C 2.170 179.768 177.584 0.022 0.000 1.181 203 A CA 1.405 53.464 52.037 0.038 0.000 0.620 203 A CB -0.442 18.571 19.000 0.022 0.000 0.821 203 A HN 0.586 nan 8.150 nan 0.000 0.443 204 Q N -0.623 119.182 119.800 0.009 0.000 2.226 204 Q HA -0.052 4.287 4.340 -0.000 0.000 0.204 204 Q C 1.892 177.869 176.000 -0.038 0.000 0.975 204 Q CA 1.177 56.966 55.803 -0.023 0.000 0.866 204 Q CB -0.236 28.480 28.738 -0.036 0.000 0.915 204 Q HN 0.738 nan 8.270 nan 0.000 0.440 205 I N -0.441 120.141 120.570 0.019 0.000 2.353 205 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 205 I C 2.091 178.303 176.117 0.158 0.000 1.119 205 I CA 0.589 61.933 61.300 0.075 0.000 1.417 205 I CB -0.056 38.059 38.000 0.191 0.000 1.078 205 I HN 0.025 nan 8.210 nan 0.000 0.421 206 V N 0.913 120.903 119.914 0.126 0.000 2.343 206 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 206 V C 2.469 178.558 176.094 -0.008 0.000 1.051 206 V CA 2.147 64.464 62.300 0.029 0.000 1.036 206 V CB -0.568 31.253 31.823 -0.004 0.000 0.654 206 V HN 0.492 nan 8.190 nan 0.000 0.451 207 E N 0.297 120.490 120.200 -0.011 0.000 2.031 207 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 207 E C 2.483 179.060 176.600 -0.039 0.000 0.994 207 E CA 1.430 57.812 56.400 -0.030 0.000 0.800 207 E CB -0.189 29.490 29.700 -0.035 0.000 0.752 207 E HN 0.437 nan 8.360 nan 0.000 0.447 208 R N -0.181 120.269 120.500 -0.083 0.000 2.105 208 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 208 R C 2.164 178.480 176.300 0.027 0.000 1.135 208 R CA 1.933 57.938 56.100 -0.158 0.000 0.967 208 R CB -0.285 29.714 30.300 -0.501 0.000 0.861 208 R HN 0.214 nan 8.270 nan 0.000 0.442 209 T N 0.397 115.051 114.554 0.167 0.000 2.652 209 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 209 T C 1.776 176.540 174.700 0.107 0.000 1.039 209 T CA 1.630 63.907 62.100 0.296 0.000 1.153 209 T CB -0.185 68.803 68.868 0.200 0.000 0.863 209 T HN 0.370 nan 8.240 nan 0.000 0.428 210 R N 1.043 121.552 120.500 0.014 0.000 2.105 210 R HA -0.006 4.334 4.340 -0.000 0.000 0.239 210 R C 1.924 178.208 176.300 -0.028 0.000 1.135 210 R CA 1.133 57.213 56.100 -0.034 0.000 0.967 210 R CB -0.086 30.183 30.300 -0.052 0.000 0.861 210 R HN 0.363 nan 8.270 nan 0.000 0.442 211 K N -0.350 120.047 120.400 -0.005 0.000 2.410 211 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 211 K C 1.593 178.210 176.600 0.028 0.000 1.023 211 K CA 0.228 56.511 56.287 -0.007 0.000 1.149 211 K CB 0.871 33.360 32.500 -0.018 0.000 0.859 211 K HN 0.200 nan 8.250 nan 0.000 0.514 212 G N 1.735 110.584 108.800 0.082 0.000 2.491 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 212 G C 1.478 176.433 174.900 0.091 0.000 1.180 212 G CA 1.198 46.389 45.100 0.151 0.000 0.774 212 G HN 0.421 nan 8.290 nan 0.000 0.562 213 G N 0.746 109.575 108.800 0.048 0.000 2.446 213 G HA2 0.031 3.991 3.960 -0.000 0.000 0.217 213 G HA3 0.031 3.991 3.960 -0.000 0.000 0.217 213 G C 1.810 176.727 174.900 0.029 0.000 1.168 213 G CA 1.403 46.526 45.100 0.039 0.000 0.771 213 G HN 0.665 nan 8.290 nan 0.000 0.551 214 G N 0.338 109.146 108.800 0.013 0.000 2.432 214 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 214 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 214 G C 1.510 176.419 174.900 0.015 0.000 1.135 214 G CA 1.196 46.301 45.100 0.008 0.000 0.767 214 G HN 0.569 nan 8.290 nan 0.000 0.550 215 E N 0.101 120.317 120.200 0.027 0.000 2.051 215 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 215 E C 2.411 179.030 176.600 0.032 0.000 0.991 215 E CA 0.875 57.293 56.400 0.029 0.000 0.799 215 E CB -0.097 29.631 29.700 0.047 0.000 0.748 215 E HN 0.310 nan 8.360 nan 0.000 0.449 216 I N 1.039 121.633 120.570 0.040 0.000 2.179 216 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 216 I C 2.580 178.708 176.117 0.018 0.000 1.088 216 I CA 0.767 62.085 61.300 0.029 0.000 1.357 216 I CB -1.336 36.679 38.000 0.026 0.000 1.051 216 I HN 0.115 nan 8.210 nan 0.000 0.409 217 V N 1.864 121.788 119.914 0.017 0.000 2.324 217 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 217 V C 2.167 178.267 176.094 0.009 0.000 1.060 217 V CA 1.934 64.241 62.300 0.011 0.000 1.042 217 V CB -0.884 30.947 31.823 0.012 0.000 0.650 217 V HN 0.462 nan 8.190 nan 0.000 0.450 218 N N -0.378 118.328 118.700 0.010 0.000 2.459 218 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 218 N C 1.620 177.137 175.510 0.010 0.000 1.046 218 N CA 0.951 54.006 53.050 0.009 0.000 0.904 218 N CB -0.003 38.488 38.487 0.006 0.000 0.964 218 N HN 0.444 nan 8.380 nan 0.000 0.444 219 L N 0.040 121.271 121.223 0.013 0.000 2.189 219 L HA 0.102 4.442 4.340 -0.000 0.000 0.199 219 L C 2.098 178.977 176.870 0.016 0.000 1.074 219 L CA 0.390 55.239 54.840 0.015 0.000 0.783 219 L CB -0.301 41.769 42.059 0.019 0.000 0.955 219 L HN 0.016 nan 8.230 nan 0.000 0.460 220 L N -0.539 120.691 121.223 0.012 0.000 2.201 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 220 L C 1.590 178.464 176.870 0.006 0.000 1.105 220 L CA 0.615 55.460 54.840 0.008 0.000 0.775 220 L CB -0.271 41.783 42.059 -0.009 0.000 0.913 220 L HN 0.304 nan 8.230 nan 0.000 0.440 221 K N -1.591 118.813 120.400 0.007 0.000 4.378 221 K HA -0.278 4.042 4.320 -0.000 0.000 0.416 221 K C 1.370 177.975 176.600 0.009 0.000 0.469 221 K CA 2.326 58.618 56.287 0.009 0.000 1.807 221 K CB -1.964 30.544 32.500 0.014 0.000 0.965 221 K HN 0.531 nan 8.250 nan 0.000 0.530 222 T N -1.723 112.834 114.554 0.005 0.000 3.132 222 T HA 0.522 4.872 4.350 -0.000 0.000 0.274 222 T C 0.584 175.282 174.700 -0.003 0.000 1.011 222 T CA 0.538 62.645 62.100 0.012 0.000 0.899 222 T CB 1.112 69.997 68.868 0.027 0.000 1.089 222 T HN 0.558 nan 8.240 nan 0.000 0.543 223 G N 0.190 108.968 108.800 -0.037 0.000 2.663 223 G HA2 0.572 4.532 3.960 -0.000 0.000 0.299 223 G HA3 0.572 4.532 3.960 -0.000 0.000 0.299 223 G C -1.684 173.179 174.900 -0.060 0.000 1.372 223 G CA -0.514 44.533 45.100 -0.088 0.000 0.781 223 G HN 0.267 nan 8.290 nan 0.000 0.491 224 S N -1.370 114.292 115.700 -0.062 0.000 2.638 224 S HA 0.761 5.231 4.470 -0.000 0.000 0.302 224 S C 0.581 175.213 174.600 0.053 0.000 1.096 224 S CA 0.342 58.546 58.200 0.006 0.000 0.953 224 S CB 1.185 64.407 63.200 0.038 0.000 1.107 224 S HN 1.805 nan 8.310 nan 0.000 0.503 225 A N 1.267 124.121 122.820 0.056 0.000 2.547 225 A HA 0.403 4.723 4.320 -0.000 0.000 0.233 225 A C 0.017 177.679 177.584 0.130 0.000 1.067 225 A CA 0.831 52.887 52.037 0.031 0.000 0.763 225 A CB -0.420 18.589 19.000 0.015 0.000 1.007 225 A HN 1.371 nan 8.150 nan 0.000 0.506 226 Y N -2.441 117.805 120.300 -0.091 0.000 2.476 226 Y HA 0.219 4.769 4.550 -0.000 0.000 0.281 226 Y C 1.338 177.207 175.900 -0.052 0.000 1.126 226 Y CA -0.112 57.931 58.100 -0.095 0.000 1.084 226 Y CB -0.457 37.922 38.460 -0.135 0.000 1.339 226 Y HN 0.433 nan 8.280 nan 0.000 0.556 227 Y N 1.994 122.213 120.300 -0.136 0.000 2.089 227 Y HA -0.054 4.496 4.550 -0.000 0.000 0.282 227 Y C 2.885 178.876 175.900 0.151 0.000 1.139 227 Y CA 2.214 60.371 58.100 0.097 0.000 1.123 227 Y CB -0.976 37.462 38.460 -0.036 0.000 0.980 227 Y HN 0.290 nan 8.280 nan 0.000 0.493 228 A N -0.129 122.785 122.820 0.157 0.000 1.898 228 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 228 A C -0.097 177.479 177.584 -0.013 0.000 1.181 228 A CA 1.497 53.545 52.037 0.019 0.000 0.620 228 A CB -1.834 17.155 19.000 -0.019 0.000 0.819 228 A HN 0.291 nan 8.150 nan 0.000 0.442 229 P HA -0.160 nan 4.420 nan 0.000 0.215 229 P C 1.824 179.137 177.300 0.022 0.000 1.157 229 P CA 2.117 65.229 63.100 0.020 0.000 0.868 229 P CB -0.115 31.621 31.700 0.060 0.000 0.788 230 A N -0.238 122.649 122.820 0.111 0.000 1.902 230 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 230 A C 2.304 179.883 177.584 -0.009 0.000 1.181 230 A CA 2.143 54.283 52.037 0.172 0.000 0.623 230 A CB -1.634 17.615 19.000 0.416 0.000 0.818 230 A HN 0.186 nan 8.150 nan 0.000 0.443 231 A N -0.006 122.636 122.820 -0.295 0.000 1.877 231 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 231 A C 2.549 179.896 177.584 -0.395 0.000 1.186 231 A CA 2.313 53.864 52.037 -0.810 0.000 0.620 231 A CB -1.175 17.252 19.000 -0.956 0.000 0.822 231 A HN 1.110 nan 8.150 nan 0.000 0.443 232 A N -0.896 121.781 122.820 -0.238 0.000 1.883 232 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 232 A C 2.334 179.846 177.584 -0.120 0.000 1.186 232 A CA 2.548 54.489 52.037 -0.160 0.000 0.624 232 A CB -1.473 17.457 19.000 -0.116 0.000 0.822 232 A HN 0.462 nan 8.150 nan 0.000 0.444 233 T N 0.376 114.878 114.554 -0.086 0.000 2.684 233 T HA -0.047 4.302 4.350 -0.000 0.000 0.267 233 T C 2.223 176.895 174.700 -0.046 0.000 1.036 233 T CA 1.755 63.825 62.100 -0.051 0.000 1.148 233 T CB -0.559 68.299 68.868 -0.016 0.000 0.863 233 T HN 0.634 nan 8.240 nan 0.000 0.436 234 A N 1.189 123.977 122.820 -0.053 0.000 1.908 234 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 234 A C 2.280 179.826 177.584 -0.064 0.000 1.181 234 A CA 2.019 54.035 52.037 -0.035 0.000 0.627 234 A CB -0.824 18.170 19.000 -0.010 0.000 0.818 234 A HN 0.574 nan 8.150 nan 0.000 0.445 235 Q N -1.060 118.672 119.800 -0.113 0.000 2.124 235 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 235 Q C 2.091 178.054 176.000 -0.061 0.000 0.977 235 Q CA 1.784 57.528 55.803 -0.099 0.000 0.850 235 Q CB -0.182 28.478 28.738 -0.130 0.000 0.901 235 Q HN 0.733 nan 8.270 nan 0.000 0.429 236 M N -0.837 118.730 119.600 -0.055 0.000 2.132 236 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 236 M C 2.124 178.412 176.300 -0.020 0.000 1.065 236 M CA 0.998 56.277 55.300 -0.034 0.000 1.122 236 M CB 0.002 32.582 32.600 -0.033 0.000 1.365 236 M HN 0.101 nan 8.290 nan 0.000 0.411 237 V N 0.540 120.442 119.914 -0.019 0.000 2.332 237 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 237 V C 2.235 178.325 176.094 -0.007 0.000 1.055 237 V CA 2.236 64.532 62.300 -0.007 0.000 1.038 237 V CB -0.870 30.951 31.823 -0.004 0.000 0.651 237 V HN 0.549 nan 8.190 nan 0.000 0.450 238 E N 0.412 120.603 120.200 -0.014 0.000 2.051 238 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 238 E C 2.257 178.851 176.600 -0.010 0.000 0.991 238 E CA 1.445 57.837 56.400 -0.013 0.000 0.799 238 E CB -0.267 29.421 29.700 -0.021 0.000 0.748 238 E HN 0.548 nan 8.360 nan 0.000 0.449 239 A N 0.555 123.367 122.820 -0.014 0.000 1.948 239 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 239 A C 2.373 179.957 177.584 -0.000 0.000 1.177 239 A CA 1.769 53.801 52.037 -0.008 0.000 0.636 239 A CB -0.655 18.338 19.000 -0.010 0.000 0.815 239 A HN 0.245 nan 8.150 nan 0.000 0.449 240 V N -0.097 119.818 119.914 0.003 0.000 2.255 240 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 240 V C 2.529 178.628 176.094 0.008 0.000 1.038 240 V CA 1.711 64.017 62.300 0.009 0.000 1.008 240 V CB -0.832 31.000 31.823 0.015 0.000 0.645 240 V HN 0.563 nan 8.190 nan 0.000 0.449 241 L N -0.357 120.869 121.223 0.006 0.000 2.079 241 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 241 L C 2.292 179.165 176.870 0.005 0.000 1.081 241 L CA 1.747 56.590 54.840 0.006 0.000 0.752 241 L CB -0.512 41.548 42.059 0.003 0.000 0.896 241 L HN 0.319 nan 8.230 nan 0.000 0.433 242 K N -0.849 119.553 120.400 0.003 0.000 2.374 242 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 242 K C -0.092 176.510 176.600 0.004 0.000 1.023 242 K CA -0.038 56.251 56.287 0.003 0.000 1.103 242 K CB 0.282 32.783 32.500 0.001 0.000 0.848 242 K HN 0.018 nan 8.250 nan 0.000 0.528 243 D N 1.728 122.131 120.400 0.004 0.000 2.697 243 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 243 D C 0.096 176.398 176.300 0.004 0.000 1.152 243 D CA 0.748 54.752 54.000 0.006 0.000 0.666 243 D CB -0.685 40.119 40.800 0.006 0.000 1.037 243 D HN 0.192 nan 8.370 nan 0.000 0.423 244 K N 0.380 120.781 120.400 0.002 0.000 2.432 244 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 244 K C 0.711 177.312 176.600 0.002 0.000 1.038 244 K CA 0.223 56.510 56.287 0.000 0.000 0.986 244 K CB 0.204 32.702 32.500 -0.004 0.000 0.782 244 K HN 0.055 nan 8.250 nan 0.000 0.485 245 K N 1.398 121.800 120.400 0.004 0.000 3.150 245 K HA -0.135 4.185 4.320 -0.000 0.000 0.267 245 K C -0.968 175.635 176.600 0.005 0.000 1.028 245 K CA 0.438 56.729 56.287 0.007 0.000 0.753 245 K CB -0.959 31.546 32.500 0.007 0.000 1.288 245 K HN 0.091 nan 8.250 nan 0.000 0.473 246 R N -0.394 120.107 120.500 0.002 0.000 2.594 246 R HA 0.268 4.608 4.340 -0.000 0.000 0.272 246 R C 0.111 176.413 176.300 0.003 0.000 1.074 246 R CA -0.542 55.557 56.100 -0.002 0.000 1.105 246 R CB 0.667 30.961 30.300 -0.010 0.000 1.008 246 R HN 0.013 nan 8.270 nan 0.000 0.472 247 V N 5.604 125.521 119.914 0.004 0.000 2.311 247 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 247 V C 0.276 176.373 176.094 0.004 0.000 1.022 247 V CA -0.233 62.074 62.300 0.010 0.000 0.830 247 V CB 0.508 32.342 31.823 0.018 0.000 1.012 247 V HN 0.703 nan 8.190 nan 0.000 0.452 248 M N 5.154 124.755 119.600 0.000 0.000 2.644 248 M HA 0.711 5.191 4.480 -0.000 0.000 0.273 248 M C -3.187 173.105 176.300 -0.014 0.000 1.253 248 M CA -1.956 53.339 55.300 -0.010 0.000 0.852 248 M CB 2.905 35.494 32.600 -0.019 0.000 1.708 248 M HN 0.149 nan 8.290 nan 0.000 0.471 249 P HA 0.352 nan 4.420 nan 0.000 0.292 249 P C -1.104 176.172 177.300 -0.039 0.000 1.326 249 P CA -0.296 62.777 63.100 -0.045 0.000 0.787 249 P CB 1.178 32.838 31.700 -0.067 0.000 0.903 250 V N 0.741 120.644 119.914 -0.019 0.000 3.040 250 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 250 V C -0.307 175.809 176.094 0.037 0.000 1.115 250 V CA -1.620 60.681 62.300 0.000 0.000 0.998 250 V CB 1.792 33.629 31.823 0.024 0.000 1.042 250 V HN 0.504 nan 8.190 nan 0.000 0.433 251 A N 2.328 125.188 122.820 0.068 0.000 2.444 251 A HA 0.814 5.134 4.320 -0.000 0.000 0.287 251 A C 0.465 178.263 177.584 0.357 0.000 1.195 251 A CA 0.441 52.585 52.037 0.178 0.000 0.858 251 A CB -0.804 18.292 19.000 0.161 0.000 1.117 251 A HN 2.160 nan 8.150 nan 0.000 0.521 252 A N 2.372 125.381 122.820 0.316 0.000 2.346 252 A HA 0.656 4.976 4.320 -0.000 0.000 0.313 252 A C -0.906 176.635 177.584 -0.071 0.000 1.140 252 A CA -0.574 51.618 52.037 0.259 0.000 0.826 252 A CB 0.649 19.733 19.000 0.141 0.000 1.332 252 A HN 0.952 nan 8.150 nan 0.000 0.457 253 Y N 1.485 121.451 120.300 -0.558 0.000 2.452 253 Y HA 0.507 5.057 4.550 -0.000 0.000 0.348 253 Y C -0.452 175.285 175.900 -0.271 0.000 0.985 253 Y CA -0.430 57.200 58.100 -0.785 0.000 1.214 253 Y CB 0.204 38.154 38.460 -0.850 0.000 1.136 253 Y HN 0.473 nan 8.280 nan 0.000 0.523 254 L N 5.781 126.611 121.223 -0.655 0.000 2.334 254 L HA 0.381 4.721 4.340 -0.000 0.000 0.277 254 L C 0.534 177.050 176.870 -0.590 0.000 1.075 254 L CA -0.426 54.156 54.840 -0.430 0.000 0.804 254 L CB 1.287 43.225 42.059 -0.200 0.000 1.174 254 L HN 0.723 nan 8.230 nan 0.000 0.438 255 T N -2.267 112.104 114.554 -0.305 0.000 3.533 255 T HA 0.490 4.840 4.350 -0.000 0.000 0.275 255 T C 0.684 175.314 174.700 -0.117 0.000 1.000 255 T CA 0.116 62.092 62.100 -0.208 0.000 1.015 255 T CB 0.678 69.487 68.868 -0.098 0.000 1.153 255 T HN 0.971 nan 8.240 nan 0.000 0.504 256 G N 1.001 109.732 108.800 -0.116 0.000 2.705 256 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.193 256 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.193 256 G C -0.091 174.763 174.900 -0.077 0.000 1.015 256 G CA -0.766 44.285 45.100 -0.082 0.000 0.743 256 G HN 0.585 nan 8.290 nan 0.000 0.476 257 Q N -0.208 119.545 119.800 -0.078 0.000 2.304 257 Q HA 0.454 4.794 4.340 -0.000 0.000 0.301 257 Q C 0.514 176.514 176.000 -0.000 0.000 1.063 257 Q CA 0.590 56.316 55.803 -0.128 0.000 0.947 257 Q CB -0.157 28.541 28.738 -0.066 0.000 1.201 257 Q HN 0.630 nan 8.270 nan 0.000 0.389 258 Y N -0.078 120.204 120.300 -0.029 0.000 4.604 258 Y HA -0.287 4.263 4.550 -0.000 0.000 0.230 258 Y C 1.215 177.087 175.900 -0.047 0.000 1.066 258 Y CA 1.104 59.191 58.100 -0.022 0.000 1.990 258 Y CB -1.951 36.514 38.460 0.009 0.000 1.619 258 Y HN 0.999 nan 8.280 nan 0.000 0.649 259 G N -0.188 108.624 108.800 0.018 0.000 2.176 259 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.252 259 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.252 259 G C -0.247 174.631 174.900 -0.038 0.000 1.024 259 G CA 0.257 45.349 45.100 -0.013 0.000 0.755 259 G HN 0.505 nan 8.290 nan 0.000 0.507 260 L N -0.122 121.072 121.223 -0.047 0.000 2.362 260 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 260 L C 0.075 176.863 176.870 -0.136 0.000 0.998 260 L CA -0.854 53.915 54.840 -0.118 0.000 0.820 260 L CB 2.164 44.107 42.059 -0.193 0.000 1.270 260 L HN 0.262 nan 8.230 nan 0.000 0.415 261 N N 1.032 119.644 118.700 -0.147 0.000 2.229 261 N HA 0.198 4.938 4.740 -0.000 0.000 0.298 261 N C -1.047 174.367 175.510 -0.160 0.000 1.114 261 N CA -0.482 52.469 53.050 -0.164 0.000 0.776 261 N CB 1.608 40.036 38.487 -0.097 0.000 1.501 261 N HN 0.692 nan 8.380 nan 0.000 0.474 262 D N 1.632 121.883 120.400 -0.248 0.000 2.746 262 D HA -0.158 4.482 4.640 -0.000 0.000 0.241 262 D C -1.181 175.186 176.300 0.112 0.000 1.140 262 D CA 1.384 55.362 54.000 -0.037 0.000 0.707 262 D CB -1.265 39.628 40.800 0.155 0.000 1.034 262 D HN 0.522 nan 8.370 nan 0.000 0.423 263 I N -3.392 117.128 120.570 -0.083 0.000 2.984 263 I HA 0.551 4.721 4.170 -0.000 0.000 0.303 263 I C -1.301 174.889 176.117 0.122 0.000 1.381 263 I CA -1.280 60.117 61.300 0.161 0.000 0.988 263 I CB 1.437 39.430 38.000 -0.011 0.000 1.307 263 I HN -0.159 nan 8.210 nan 0.000 0.460 264 Y N 3.292 123.827 120.300 0.391 0.000 2.326 264 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 264 Y C -0.841 175.264 175.900 0.341 0.000 1.023 264 Y CA -0.032 58.272 58.100 0.339 0.000 1.143 264 Y CB 1.528 40.185 38.460 0.328 0.000 1.183 264 Y HN 0.506 nan 8.280 nan 0.000 0.485 265 F N 1.159 121.206 119.950 0.161 0.000 2.619 265 F HA 0.592 5.119 4.527 -0.000 0.000 0.308 265 F C 0.047 175.878 175.800 0.053 0.000 1.097 265 F CA -1.486 56.561 58.000 0.079 0.000 0.953 265 F CB 1.729 40.731 39.000 0.003 0.000 1.287 265 F HN 0.479 nan 8.300 nan 0.000 0.446 266 G N 3.803 112.359 108.800 -0.408 0.000 2.367 266 G HA2 0.502 4.462 3.960 -0.000 0.000 0.282 266 G HA3 0.502 4.462 3.960 -0.000 0.000 0.282 266 G C -1.000 173.691 174.900 -0.347 0.000 1.140 266 G CA 0.282 45.182 45.100 -0.333 0.000 1.088 266 G HN 1.009 nan 8.290 nan 0.000 0.431 267 V N 0.445 120.277 119.914 -0.136 0.000 3.078 267 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 267 V C -2.626 173.447 176.094 -0.035 0.000 1.138 267 V CA -2.985 59.257 62.300 -0.097 0.000 1.007 267 V CB 2.598 34.452 31.823 0.051 0.000 1.045 267 V HN 0.460 nan 8.190 nan 0.000 0.432 268 P HA 0.396 nan 4.420 nan 0.000 0.276 268 P C -0.532 176.790 177.300 0.036 0.000 1.235 268 P CA 0.123 63.223 63.100 0.001 0.000 0.772 268 P CB 1.439 33.135 31.700 -0.007 0.000 0.871 269 V N 1.725 121.656 119.914 0.028 0.000 3.160 269 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 269 V C -0.552 175.558 176.094 0.027 0.000 1.181 269 V CA -1.286 61.035 62.300 0.036 0.000 1.047 269 V CB 2.225 34.075 31.823 0.044 0.000 1.068 269 V HN 0.276 nan 8.190 nan 0.000 0.441 270 I N 2.724 123.311 120.570 0.028 0.000 2.306 270 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 270 I C -0.842 175.289 176.117 0.023 0.000 1.036 270 I CA -0.476 60.837 61.300 0.022 0.000 1.221 270 I CB 1.418 39.430 38.000 0.021 0.000 1.385 270 I HN 0.500 nan 8.210 nan 0.000 0.472 271 L N 7.430 128.664 121.223 0.018 0.000 2.264 271 L HA 0.767 5.107 4.340 -0.000 0.000 0.289 271 L C 0.196 177.075 176.870 0.014 0.000 1.044 271 L CA 0.479 55.330 54.840 0.019 0.000 0.807 271 L CB 0.850 42.917 42.059 0.013 0.000 1.192 271 L HN 0.607 nan 8.230 nan 0.000 0.425 272 G N 2.602 111.412 108.800 0.018 0.000 3.058 272 G HA2 0.524 4.484 3.960 -0.000 0.000 0.282 272 G HA3 0.524 4.484 3.960 -0.000 0.000 0.282 272 G C 0.237 175.146 174.900 0.016 0.000 1.248 272 G CA -0.038 45.071 45.100 0.014 0.000 0.822 272 G HN 0.740 nan 8.290 nan 0.000 0.579 273 A N -0.896 121.932 122.820 0.013 0.000 2.019 273 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 273 A C 2.139 179.733 177.584 0.017 0.000 1.164 273 A CA 2.317 54.362 52.037 0.014 0.000 0.644 273 A CB -0.635 18.370 19.000 0.010 0.000 0.805 273 A HN 1.412 nan 8.150 nan 0.000 0.449 274 G N -1.814 106.997 108.800 0.018 0.000 3.284 274 G HA2 0.463 4.423 3.960 -0.000 0.000 0.236 274 G HA3 0.463 4.423 3.960 -0.000 0.000 0.236 274 G C 0.954 175.873 174.900 0.033 0.000 1.158 274 G CA 0.559 45.672 45.100 0.021 0.000 0.774 274 G HN 1.480 nan 8.290 nan 0.000 0.545 275 G N -0.389 108.433 108.800 0.037 0.000 2.498 275 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.245 275 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.245 275 G C 0.076 175.005 174.900 0.048 0.000 1.204 275 G CA -0.226 44.903 45.100 0.049 0.000 0.933 275 G HN 0.757 nan 8.290 nan 0.000 0.574 276 V N 2.162 122.114 119.914 0.064 0.000 2.416 276 V HA 0.172 4.292 4.120 -0.000 0.000 0.267 276 V C 1.421 177.545 176.094 0.049 0.000 1.007 276 V CA 1.710 64.047 62.300 0.062 0.000 1.102 276 V CB 0.605 32.479 31.823 0.085 0.000 1.035 276 V HN 0.673 nan 8.190 nan 0.000 0.473 277 E N 3.888 124.111 120.200 0.037 0.000 2.474 277 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 277 E C 0.537 177.153 176.600 0.027 0.000 1.041 277 E CA 0.044 56.461 56.400 0.029 0.000 0.874 277 E CB 0.596 30.310 29.700 0.022 0.000 0.914 277 E HN 0.641 nan 8.360 nan 0.000 0.498 278 K N 0.920 121.339 120.400 0.031 0.000 2.622 278 K HA 0.249 4.569 4.320 -0.000 0.000 0.263 278 K C -1.932 174.689 176.600 0.034 0.000 0.947 278 K CA -0.349 55.954 56.287 0.027 0.000 0.885 278 K CB 1.178 33.690 32.500 0.020 0.000 1.362 278 K HN -0.101 nan 8.250 nan 0.000 0.413 279 I N 5.327 125.917 120.570 0.034 0.000 2.354 279 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 279 I C -0.168 175.974 176.117 0.041 0.000 0.989 279 I CA -1.014 60.317 61.300 0.052 0.000 1.188 279 I CB 1.244 39.280 38.000 0.061 0.000 1.342 279 I HN 0.395 nan 8.210 nan 0.000 0.457 280 L N 6.428 127.690 121.223 0.065 0.000 2.312 280 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 280 L C 0.013 176.921 176.870 0.062 0.000 1.070 280 L CA -0.492 54.378 54.840 0.050 0.000 0.805 280 L CB 0.634 42.725 42.059 0.055 0.000 1.174 280 L HN 0.573 nan 8.230 nan 0.000 0.434 281 E N 4.935 125.096 120.200 -0.064 0.000 2.070 281 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 281 E C -0.940 175.605 176.600 -0.092 0.000 0.926 281 E CA -0.364 55.863 56.400 -0.288 0.000 0.760 281 E CB 1.217 30.680 29.700 -0.396 0.000 1.133 281 E HN 0.445 nan 8.360 nan 0.000 0.420 282 L N 4.097 125.378 121.223 0.096 0.000 2.395 282 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 282 L C -1.551 175.396 176.870 0.128 0.000 1.133 282 L CA -1.900 52.996 54.840 0.094 0.000 0.812 282 L CB 0.177 42.189 42.059 -0.079 0.000 1.125 282 L HN 0.316 nan 8.230 nan 0.000 0.452 283 P HA 0.173 nan 4.420 nan 0.000 0.230 283 P C -0.434 177.003 177.300 0.228 0.000 1.791 283 P CA -0.109 63.089 63.100 0.163 0.000 1.020 283 P CB -0.123 31.668 31.700 0.151 0.000 1.977 284 L N 2.068 123.410 121.223 0.199 0.000 2.467 284 L HA 0.120 4.460 4.340 -0.000 0.000 0.270 284 L C 1.379 178.344 176.870 0.158 0.000 1.205 284 L CA -0.416 54.544 54.840 0.200 0.000 0.828 284 L CB -0.083 42.056 42.059 0.134 0.000 1.101 284 L HN 0.239 nan 8.230 nan 0.000 0.479 285 N N -0.008 118.781 118.700 0.149 0.000 2.476 285 N HA 0.115 4.855 4.740 -0.000 0.000 0.287 285 N C 0.396 175.954 175.510 0.080 0.000 1.262 285 N CA -0.675 52.437 53.050 0.102 0.000 0.980 285 N CB 0.373 38.914 38.487 0.090 0.000 1.163 285 N HN 0.512 nan 8.380 nan 0.000 0.592 286 E N -0.533 119.703 120.200 0.060 0.000 2.070 286 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 286 E C 1.257 177.884 176.600 0.045 0.000 1.004 286 E CA 1.525 57.954 56.400 0.047 0.000 0.805 286 E CB -0.095 29.627 29.700 0.036 0.000 0.744 286 E HN 0.815 nan 8.360 nan 0.000 0.451 287 E N 1.003 121.230 120.200 0.046 0.000 2.077 287 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 287 E C 1.819 178.446 176.600 0.044 0.000 0.989 287 E CA 1.200 57.625 56.400 0.041 0.000 0.800 287 E CB 0.109 29.833 29.700 0.040 0.000 0.746 287 E HN 0.271 nan 8.360 nan 0.000 0.452 288 E N -0.103 120.134 120.200 0.061 0.000 2.051 288 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 288 E C 2.178 178.803 176.600 0.042 0.000 0.991 288 E CA 1.179 57.614 56.400 0.058 0.000 0.799 288 E CB -0.088 29.671 29.700 0.098 0.000 0.748 288 E HN 0.309 nan 8.360 nan 0.000 0.449 289 M N 0.472 120.106 119.600 0.056 0.000 2.149 289 M HA -0.115 4.364 4.480 -0.000 0.000 0.261 289 M C 2.393 178.717 176.300 0.041 0.000 1.064 289 M CA 1.224 56.558 55.300 0.056 0.000 1.102 289 M CB -1.037 31.604 32.600 0.068 0.000 1.369 289 M HN 0.136 nan 8.290 nan 0.000 0.408 290 A N 0.179 123.020 122.820 0.034 0.000 1.877 290 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 290 A C 2.291 179.889 177.584 0.023 0.000 1.186 290 A CA 1.373 53.425 52.037 0.025 0.000 0.620 290 A CB -0.882 18.131 19.000 0.022 0.000 0.822 290 A HN 0.478 nan 8.150 nan 0.000 0.443 291 L N -1.292 119.944 121.223 0.022 0.000 2.056 291 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 291 L C 2.538 179.427 176.870 0.031 0.000 1.078 291 L CA 0.957 55.806 54.840 0.016 0.000 0.749 291 L CB -0.494 41.566 42.059 0.002 0.000 0.901 291 L HN 0.416 nan 8.230 nan 0.000 0.433 292 L N 0.182 121.427 121.223 0.038 0.000 2.017 292 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 292 L C 2.046 178.991 176.870 0.125 0.000 1.073 292 L CA 1.949 56.844 54.840 0.091 0.000 0.745 292 L CB -0.660 41.430 42.059 0.052 0.000 0.894 292 L HN 0.241 nan 8.230 nan 0.000 0.432 293 N N -0.820 117.911 118.700 0.052 0.000 2.104 293 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 293 N C 1.795 177.313 175.510 0.013 0.000 1.024 293 N CA 1.155 54.210 53.050 0.009 0.000 0.853 293 N CB -0.278 38.210 38.487 0.002 0.000 1.008 293 N HN 0.501 nan 8.380 nan 0.000 0.424 294 A N -0.061 122.777 122.820 0.030 0.000 2.015 294 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 294 A C 2.249 179.865 177.584 0.052 0.000 1.163 294 A CA 1.497 53.550 52.037 0.026 0.000 0.646 294 A CB -0.548 18.464 19.000 0.019 0.000 0.806 294 A HN 0.275 nan 8.150 nan 0.000 0.448 295 S N -0.549 115.216 115.700 0.109 0.000 2.377 295 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 295 S C 2.163 176.927 174.600 0.273 0.000 1.030 295 S CA 1.185 59.502 58.200 0.195 0.000 0.970 295 S CB -0.409 62.930 63.200 0.231 0.000 0.830 295 S HN 0.774 nan 8.310 nan 0.000 0.473 296 A N 1.372 124.271 122.820 0.132 0.000 2.019 296 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 296 A C 2.063 179.564 177.584 -0.139 0.000 1.164 296 A CA 1.808 53.653 52.037 -0.319 0.000 0.644 296 A CB -0.545 18.107 19.000 -0.579 0.000 0.805 296 A HN 0.647 nan 8.150 nan 0.000 0.449 297 K N -0.401 119.971 120.400 -0.047 0.000 2.116 297 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 297 K C 2.080 178.678 176.600 -0.005 0.000 1.052 297 K CA 0.981 57.247 56.287 -0.034 0.000 0.952 297 K CB -0.291 32.197 32.500 -0.021 0.000 0.729 297 K HN 0.308 nan 8.250 nan 0.000 0.446 298 A N 0.846 123.683 122.820 0.030 0.000 1.930 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 298 A C 2.177 179.790 177.584 0.048 0.000 1.175 298 A CA 1.363 53.422 52.037 0.037 0.000 0.627 298 A CB -0.512 18.517 19.000 0.049 0.000 0.815 298 A HN 0.159 nan 8.150 nan 0.000 0.443 299 V N -0.073 119.891 119.914 0.083 0.000 2.270 299 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 299 V C 2.617 178.724 176.094 0.022 0.000 1.043 299 V CA 2.182 64.540 62.300 0.097 0.000 1.014 299 V CB -0.795 31.148 31.823 0.201 0.000 0.645 299 V HN 0.519 nan 8.190 nan 0.000 0.447 300 R N 0.026 120.509 120.500 -0.027 0.000 2.091 300 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 300 R C 2.433 178.708 176.300 -0.043 0.000 1.136 300 R CA 1.562 57.627 56.100 -0.058 0.000 0.959 300 R CB -0.680 29.574 30.300 -0.077 0.000 0.856 300 R HN 0.549 nan 8.270 nan 0.000 0.437 301 A N 0.113 122.919 122.820 -0.024 0.000 1.917 301 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 301 A C 2.219 179.794 177.584 -0.015 0.000 1.182 301 A CA 2.132 54.158 52.037 -0.018 0.000 0.633 301 A CB -0.915 18.081 19.000 -0.007 0.000 0.819 301 A HN 0.303 nan 8.150 nan 0.000 0.448 302 T N -0.050 114.502 114.554 -0.003 0.000 2.746 302 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 302 T C 1.757 176.445 174.700 -0.019 0.000 1.039 302 T CA 1.506 63.608 62.100 0.004 0.000 1.142 302 T CB -0.364 68.523 68.868 0.032 0.000 0.866 302 T HN 0.395 nan 8.240 nan 0.000 0.444 303 L N 0.567 121.759 121.223 -0.051 0.000 2.141 303 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 303 L C 2.452 179.264 176.870 -0.096 0.000 1.094 303 L CA 1.042 55.811 54.840 -0.118 0.000 0.763 303 L CB -0.425 41.502 42.059 -0.221 0.000 0.908 303 L HN 0.197 nan 8.230 nan 0.000 0.437 304 D N -0.617 119.743 120.400 -0.067 0.000 2.144 304 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 304 D C 2.131 178.412 176.300 -0.031 0.000 0.978 304 D CA 1.438 55.409 54.000 -0.048 0.000 0.833 304 D CB 0.057 40.834 40.800 -0.038 0.000 0.961 304 D HN 0.248 nan 8.370 nan 0.000 0.470 305 T N 1.691 116.231 114.554 -0.023 0.000 2.777 305 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 305 T C 2.040 176.734 174.700 -0.010 0.000 1.040 305 T CA 0.203 62.295 62.100 -0.012 0.000 1.141 305 T CB -0.235 68.630 68.868 -0.005 0.000 0.868 305 T HN 0.131 nan 8.240 nan 0.000 0.444 306 L N 0.817 122.031 121.223 -0.015 0.000 2.043 306 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 306 L C 2.462 179.329 176.870 -0.006 0.000 1.075 306 L CA 1.850 56.685 54.840 -0.007 0.000 0.752 306 L CB -0.366 41.684 42.059 -0.014 0.000 0.891 306 L HN 0.306 nan 8.230 nan 0.000 0.432 307 K N -0.274 120.114 120.400 -0.020 0.000 2.113 307 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 307 K C 1.819 178.417 176.600 -0.003 0.000 1.047 307 K CA 1.821 58.101 56.287 -0.012 0.000 0.928 307 K CB -0.202 32.284 32.500 -0.023 0.000 0.716 307 K HN 0.454 nan 8.250 nan 0.000 0.446 308 S N 0.222 115.919 115.700 -0.005 0.000 2.650 308 S HA 0.113 4.583 4.470 -0.000 0.000 0.219 308 S C 0.741 175.342 174.600 0.002 0.000 0.960 308 S CA -0.226 57.973 58.200 -0.001 0.000 0.925 308 S CB -0.280 62.918 63.200 -0.003 0.000 0.775 308 S HN 0.047 nan 8.310 nan 0.000 0.525 309 L N 0.000 121.225 121.223 0.004 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.844 54.840 0.006 0.000 0.813 309 L CB 0.000 42.064 42.059 0.008 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502