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 3lub_1_H DATA FIRST_RESID 2 DATA SEQUENCE NKEVDLSVSC LGKVKELKYD VIILPWGATE PHNLHLPYLT DCILPHDIAV DATA SEQUENCE EAAELALSRS GVRCXVXPPV PFGAHNPGQR ELPFCIHTRY ATQQAILEDI DATA SEQUENCE VSSLHVQGFR KLLILSGHGG NNFKGXIRDL AFEYPDFLIA AANWFEVVSP DATA SEQUENCE KGYFEAEIDD HAGESETSVX XHYHPELVNL AEAGDGESKP FAIASLNEKV DATA SEQUENCE AWVPRHWDKA TVDSGVGNPK KATAEKGERY VKPIVEKLAG LFEEXAQHDL DATA SEQUENCE YE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.018 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.490 38.487 0.006 0.000 1.341 3 K N 0.850 121.262 120.400 0.021 0.000 2.439 3 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 3 K C 1.125 177.756 176.600 0.051 0.000 1.041 3 K CA 0.624 56.927 56.287 0.027 0.000 0.970 3 K CB 0.520 33.033 32.500 0.023 0.000 0.773 3 K HN 0.557 nan 8.250 nan 0.000 0.479 4 E N 0.899 121.133 120.200 0.057 0.000 2.152 4 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 4 E C 1.412 178.110 176.600 0.163 0.000 0.983 4 E CA 1.103 57.562 56.400 0.098 0.000 0.818 4 E CB 0.469 30.192 29.700 0.039 0.000 0.758 4 E HN 0.194 nan 8.360 nan 0.000 0.467 5 V N -2.668 117.297 119.914 0.084 0.000 3.382 5 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 5 V C -0.281 175.801 176.094 -0.019 0.000 1.529 5 V CA -0.313 62.025 62.300 0.062 0.000 1.048 5 V CB 0.969 32.808 31.823 0.027 0.000 0.878 5 V HN -0.021 nan 8.190 nan 0.000 0.442 6 D N 0.612 121.003 120.400 -0.015 0.000 2.454 6 D HA 0.361 5.001 4.640 -0.000 0.000 0.247 6 D C 0.639 176.938 176.300 -0.001 0.000 1.129 6 D CA -0.454 53.535 54.000 -0.019 0.000 0.877 6 D CB 1.674 42.482 40.800 0.012 0.000 1.082 6 D HN 0.119 nan 8.370 nan 0.000 0.537 7 L N 2.841 124.046 121.223 -0.031 0.000 2.191 7 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 7 L C 1.881 178.738 176.870 -0.022 0.000 1.103 7 L CA 1.441 56.253 54.840 -0.048 0.000 0.769 7 L CB -0.175 41.832 42.059 -0.088 0.000 0.908 7 L HN 0.297 nan 8.230 nan 0.000 0.438 8 S N -1.447 114.260 115.700 0.013 0.000 2.469 8 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 8 S C 1.472 176.061 174.600 -0.019 0.000 0.998 8 S CA 1.219 59.410 58.200 -0.016 0.000 0.957 8 S CB -0.185 62.995 63.200 -0.034 0.000 0.764 8 S HN 0.509 nan 8.310 nan 0.000 0.514 9 V N -2.765 117.150 119.914 0.002 0.000 3.432 9 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 9 V C 0.489 176.581 176.094 -0.003 0.000 1.464 9 V CA -0.413 61.886 62.300 -0.002 0.000 1.046 9 V CB 0.287 32.115 31.823 0.010 0.000 0.887 9 V HN 0.199 nan 8.190 nan 0.000 0.441 10 S N 0.776 116.472 115.700 -0.006 0.000 2.669 10 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 10 S C 0.074 174.668 174.600 -0.009 0.000 1.225 10 S CA 0.300 58.498 58.200 -0.004 0.000 0.991 10 S CB 1.233 64.428 63.200 -0.008 0.000 0.987 10 S HN 1.117 nan 8.310 nan 0.000 0.552 11 C N 2.301 121.600 119.300 -0.002 0.000 3.171 11 C HA 0.611 5.071 4.460 -0.000 0.000 0.308 11 C C 1.217 176.210 174.990 0.005 0.000 1.334 11 C CA -0.891 58.125 59.018 -0.002 0.000 1.473 11 C CB 0.168 27.908 27.740 -0.000 0.000 1.866 11 C HN 0.835 nan 8.230 nan 0.000 0.465 12 L N 2.725 123.950 121.223 0.004 0.000 2.079 12 L HA 0.167 4.507 4.340 -0.000 0.000 0.210 12 L C 2.327 179.211 176.870 0.023 0.000 1.081 12 L CA 2.816 57.663 54.840 0.011 0.000 0.752 12 L CB -1.118 40.946 42.059 0.008 0.000 0.896 12 L HN 1.073 nan 8.230 nan 0.000 0.433 13 G N -0.802 108.008 108.800 0.018 0.000 2.442 13 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.219 13 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.219 13 G C 1.689 176.607 174.900 0.031 0.000 1.141 13 G CA 1.066 46.179 45.100 0.021 0.000 0.763 13 G HN 0.399 nan 8.290 nan 0.000 0.554 14 K N 0.638 121.059 120.400 0.035 0.000 2.103 14 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 14 K C 2.468 179.120 176.600 0.086 0.000 1.052 14 K CA 1.635 57.952 56.287 0.049 0.000 0.945 14 K CB -0.423 32.104 32.500 0.044 0.000 0.722 14 K HN 0.365 nan 8.250 nan 0.000 0.443 15 V N -0.678 119.297 119.914 0.101 0.000 3.174 15 V HA 0.059 4.179 4.120 -0.000 0.000 0.254 15 V C 1.874 178.081 176.094 0.188 0.000 1.120 15 V CA 1.172 63.586 62.300 0.190 0.000 1.114 15 V CB -0.474 31.408 31.823 0.099 0.000 0.756 15 V HN 0.387 nan 8.190 nan 0.000 0.467 16 K N 0.435 120.897 120.400 0.103 0.000 2.211 16 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 16 K C 1.650 178.298 176.600 0.080 0.000 1.050 16 K CA 1.776 58.113 56.287 0.083 0.000 0.945 16 K CB -0.261 32.267 32.500 0.046 0.000 0.732 16 K HN 0.440 nan 8.250 nan 0.000 0.451 17 E N 0.749 120.990 120.200 0.068 0.000 2.479 17 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 17 E C 0.192 176.816 176.600 0.039 0.000 1.049 17 E CA 0.152 56.578 56.400 0.043 0.000 0.870 17 E CB 0.218 29.932 29.700 0.023 0.000 0.944 17 E HN 0.366 nan 8.360 nan 0.000 0.492 18 L N 1.042 122.307 121.223 0.071 0.000 2.334 18 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 18 L C 0.214 177.089 176.870 0.008 0.000 1.036 18 L CA -1.042 53.789 54.840 -0.016 0.000 0.807 18 L CB 1.087 43.081 42.059 -0.109 0.000 1.231 18 L HN -0.284 nan 8.230 nan 0.000 0.438 19 K N 1.624 121.963 120.400 -0.102 0.000 2.201 19 K HA 0.371 4.691 4.320 -0.000 0.000 0.278 19 K C -1.625 174.878 176.600 -0.162 0.000 1.027 19 K CA 0.037 56.308 56.287 -0.027 0.000 0.909 19 K CB 0.497 32.975 32.500 -0.036 0.000 1.062 19 K HN 0.232 nan 8.250 nan 0.000 0.465 20 Y N 2.485 122.851 120.300 0.109 0.000 2.364 20 Y HA 0.258 4.808 4.550 -0.000 0.000 0.340 20 Y C 0.516 176.465 175.900 0.081 0.000 0.975 20 Y CA -0.457 57.683 58.100 0.065 0.000 1.089 20 Y CB 2.203 40.673 38.460 0.017 0.000 1.192 20 Y HN 0.731 nan 8.280 nan 0.000 0.454 21 D N 1.275 121.737 120.400 0.104 0.000 2.338 21 D HA 0.113 4.753 4.640 -0.000 0.000 0.224 21 D C -0.329 175.965 176.300 -0.010 0.000 0.967 21 D CA 1.063 55.089 54.000 0.044 0.000 0.896 21 D CB 0.861 41.660 40.800 -0.003 0.000 1.028 21 D HN 0.175 nan 8.370 nan 0.000 0.493 22 V N 2.090 121.953 119.914 -0.084 0.000 2.789 22 V HA 0.319 4.439 4.120 -0.000 0.000 0.311 22 V C -0.388 175.530 176.094 -0.293 0.000 1.073 22 V CA -0.887 61.299 62.300 -0.190 0.000 0.921 22 V CB 3.060 34.750 31.823 -0.222 0.000 1.009 22 V HN -0.058 nan 8.190 nan 0.000 0.426 23 I N 4.730 125.100 120.570 -0.334 0.000 2.460 23 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 23 I C -0.661 175.271 176.117 -0.309 0.000 0.989 23 I CA -0.522 60.560 61.300 -0.364 0.000 1.173 23 I CB 1.785 39.564 38.000 -0.369 0.000 1.338 23 I HN 0.340 nan 8.210 nan 0.000 0.456 24 I N 6.474 126.859 120.570 -0.308 0.000 2.406 24 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 24 I C -0.417 175.611 176.117 -0.150 0.000 0.999 24 I CA -0.989 60.160 61.300 -0.252 0.000 1.124 24 I CB 1.632 39.439 38.000 -0.321 0.000 1.289 24 I HN 0.297 nan 8.210 nan 0.000 0.441 25 L N 9.297 130.471 121.223 -0.082 0.000 2.324 25 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 25 L C -2.535 174.351 176.870 0.026 0.000 1.012 25 L CA -1.706 53.112 54.840 -0.037 0.000 0.859 25 L CB 1.283 43.339 42.059 -0.005 0.000 1.224 25 L HN 0.235 nan 8.230 nan 0.000 0.429 26 P HA 0.082 nan 4.420 nan 0.000 0.271 26 P C -1.449 175.940 177.300 0.150 0.000 1.220 26 P CA 0.032 63.194 63.100 0.103 0.000 0.768 26 P CB 0.318 32.069 31.700 0.086 0.000 0.848 27 W N 4.562 125.911 121.300 0.082 0.000 2.647 27 W HA 0.541 5.201 4.660 -0.000 0.000 0.328 27 W C -0.313 176.346 176.519 0.233 0.000 1.018 27 W CA -0.244 57.186 57.345 0.142 0.000 1.245 27 W CB 2.185 31.736 29.460 0.152 0.000 1.356 27 W HN 0.506 nan 8.180 nan 0.000 0.443 28 G N 2.123 111.205 108.800 0.470 0.000 3.247 28 G HA2 0.825 4.785 3.960 -0.000 0.000 0.163 28 G HA3 0.825 4.785 3.960 -0.000 0.000 0.163 28 G C -1.317 173.800 174.900 0.363 0.000 1.206 28 G CA -0.096 45.243 45.100 0.399 0.000 0.918 28 G HN 0.777 nan 8.290 nan 0.000 0.625 29 A N -1.992 120.940 122.820 0.187 0.000 2.597 29 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 29 A C -0.989 176.663 177.584 0.114 0.000 1.057 29 A CA -0.367 51.746 52.037 0.127 0.000 0.674 29 A CB 0.911 19.850 19.000 -0.102 0.000 1.278 29 A HN 0.759 nan 8.150 nan 0.000 0.416 30 T N 1.666 116.295 114.554 0.124 0.000 2.853 30 T HA 0.604 4.954 4.350 -0.000 0.000 0.317 30 T C -0.569 174.207 174.700 0.126 0.000 1.059 30 T CA -0.008 62.165 62.100 0.122 0.000 0.954 30 T CB 0.254 69.154 68.868 0.054 0.000 0.994 30 T HN 0.627 nan 8.240 nan 0.000 0.479 31 E N 3.755 124.069 120.200 0.189 0.000 2.343 31 E HA 0.322 4.672 4.350 -0.000 0.000 0.286 31 E C -2.982 173.606 176.600 -0.020 0.000 0.915 31 E CA -2.459 53.941 56.400 -0.000 0.000 0.784 31 E CB 2.007 31.684 29.700 -0.037 0.000 1.251 31 E HN 0.182 nan 8.360 nan 0.000 0.407 32 P HA 0.032 nan 4.420 nan 0.000 0.264 32 P C -1.087 176.199 177.300 -0.025 0.000 1.183 32 P CA 0.280 63.141 63.100 -0.400 0.000 0.763 32 P CB 0.235 31.795 31.700 -0.234 0.000 0.807 33 H N 2.868 121.832 119.070 -0.178 0.000 2.541 33 H HA 0.248 4.804 4.556 -0.000 0.000 0.246 33 H C 0.660 175.921 175.328 -0.110 0.000 1.341 33 H CA -0.103 55.842 56.048 -0.171 0.000 1.469 33 H CB -0.142 29.447 29.762 -0.289 0.000 1.472 33 H HN 0.410 nan 8.280 nan 0.000 0.503 34 N N 0.788 119.551 118.700 0.105 0.000 2.615 34 N HA -0.270 4.470 4.740 -0.000 0.000 0.167 34 N C 0.348 175.951 175.510 0.156 0.000 0.858 34 N CA 1.384 54.539 53.050 0.175 0.000 0.890 34 N CB -0.315 38.355 38.487 0.304 0.000 0.837 34 N HN 0.490 nan 8.380 nan 0.000 0.671 35 L N 0.741 122.099 121.223 0.225 0.000 2.477 35 L HA 0.044 4.384 4.340 -0.000 0.000 0.220 35 L C 1.877 178.857 176.870 0.183 0.000 1.106 35 L CA 0.797 55.732 54.840 0.158 0.000 0.851 35 L CB -0.434 41.697 42.059 0.120 0.000 0.994 35 L HN 0.618 nan 8.230 nan 0.000 0.462 36 H N -1.191 117.893 119.070 0.023 0.000 2.681 36 H HA 0.270 4.826 4.556 -0.000 0.000 0.268 36 H C 0.834 176.172 175.328 0.018 0.000 0.967 36 H CA -0.361 55.701 56.048 0.024 0.000 1.233 36 H CB -0.018 29.758 29.762 0.023 0.000 1.445 36 H HN 0.154 nan 8.280 nan 0.000 0.494 37 L N 2.742 123.656 121.223 -0.515 0.000 2.399 37 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 37 L C -2.082 174.664 176.870 -0.206 0.000 1.114 37 L CA -2.050 52.549 54.840 -0.401 0.000 0.804 37 L CB 1.096 42.866 42.059 -0.480 0.000 1.146 37 L HN 0.002 nan 8.230 nan 0.000 0.451 38 P HA -0.057 nan 4.420 nan 0.000 0.266 38 P C -0.047 177.182 177.300 -0.118 0.000 1.195 38 P CA 0.165 63.206 63.100 -0.099 0.000 0.768 38 P CB 0.286 31.916 31.700 -0.117 0.000 0.838 39 Y N 1.386 121.651 120.300 -0.059 0.000 2.241 39 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 39 Y C 1.788 177.659 175.900 -0.049 0.000 1.166 39 Y CA 1.445 59.544 58.100 -0.003 0.000 1.203 39 Y CB -0.410 38.050 38.460 0.000 0.000 0.977 39 Y HN 0.284 nan 8.280 nan 0.000 0.529 40 L N -0.862 120.380 121.223 0.031 0.000 2.685 40 L HA 0.018 4.358 4.340 -0.000 0.000 0.233 40 L C 1.726 178.535 176.870 -0.102 0.000 1.173 40 L CA -0.025 54.790 54.840 -0.041 0.000 0.961 40 L CB -0.418 41.591 42.059 -0.083 0.000 1.217 40 L HN 0.120 nan 8.230 nan 0.000 0.478 41 T N -0.116 114.304 114.554 -0.223 0.000 2.649 41 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 41 T C 1.249 175.923 174.700 -0.043 0.000 1.036 41 T CA 2.018 63.963 62.100 -0.258 0.000 1.157 41 T CB -0.135 68.323 68.868 -0.684 0.000 0.861 41 T HN 0.365 nan 8.240 nan 0.000 0.445 42 D N -0.169 120.272 120.400 0.068 0.000 2.312 42 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 42 D C 2.021 178.467 176.300 0.243 0.000 0.964 42 D CA 0.324 54.501 54.000 0.296 0.000 0.877 42 D CB -0.351 40.703 40.800 0.422 0.000 0.924 42 D HN 0.452 nan 8.370 nan 0.000 0.515 43 C N -0.104 119.259 119.300 0.105 0.000 2.564 43 C HA 0.145 4.605 4.460 -0.000 0.000 0.281 43 C C 2.746 177.743 174.990 0.012 0.000 1.314 43 C CA -0.325 58.721 59.018 0.047 0.000 1.706 43 C CB -0.660 27.049 27.740 -0.052 0.000 2.109 43 C HN 0.280 nan 8.230 nan 0.000 0.502 44 I N 1.244 121.786 120.570 -0.047 0.000 2.127 44 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 44 I C 2.431 178.508 176.117 -0.068 0.000 1.075 44 I CA 1.723 62.974 61.300 -0.081 0.000 1.334 44 I CB -0.504 37.418 38.000 -0.130 0.000 1.040 44 I HN 0.325 nan 8.210 nan 0.000 0.405 45 L N 0.688 121.859 121.223 -0.087 0.000 1.994 45 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 45 L C -0.160 176.443 176.870 -0.445 0.000 1.071 45 L CA 1.426 56.097 54.840 -0.281 0.000 0.745 45 L CB -2.288 39.602 42.059 -0.282 0.000 0.892 45 L HN 0.223 nan 8.230 nan 0.000 0.431 46 P HA -0.220 nan 4.420 nan 0.000 0.220 46 P C 1.383 178.635 177.300 -0.079 0.000 1.148 46 P CA 1.629 64.650 63.100 -0.131 0.000 0.803 46 P CB -0.324 31.483 31.700 0.179 0.000 0.782 47 H N 1.014 120.003 119.070 -0.135 0.000 2.290 47 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 47 H C 1.216 176.421 175.328 -0.204 0.000 1.087 47 H CA 2.084 58.050 56.048 -0.136 0.000 1.291 47 H CB -0.339 29.348 29.762 -0.125 0.000 1.369 47 H HN -0.037 nan 8.280 nan 0.000 0.492 48 D N 0.551 120.786 120.400 -0.274 0.000 2.117 48 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 48 D C 2.590 178.553 176.300 -0.562 0.000 0.982 48 D CA 0.955 54.626 54.000 -0.549 0.000 0.828 48 D CB -0.279 39.903 40.800 -1.029 0.000 0.967 48 D HN 0.449 nan 8.370 nan 0.000 0.464 49 I N 0.992 121.273 120.570 -0.481 0.000 2.163 49 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 49 I C 2.410 178.470 176.117 -0.095 0.000 1.085 49 I CA 1.127 62.308 61.300 -0.198 0.000 1.347 49 I CB -0.278 37.607 38.000 -0.192 0.000 1.044 49 I HN -0.055 nan 8.210 nan 0.000 0.408 50 A N 0.389 123.148 122.820 -0.102 0.000 1.902 50 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 50 A C 2.451 180.029 177.584 -0.011 0.000 1.181 50 A CA 1.681 53.728 52.037 0.017 0.000 0.623 50 A CB -0.924 18.051 19.000 -0.043 0.000 0.818 50 A HN 0.241 nan 8.150 nan 0.000 0.443 51 V N 0.201 120.007 119.914 -0.180 0.000 2.295 51 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 51 V C 2.470 178.536 176.094 -0.047 0.000 1.049 51 V CA 2.229 64.433 62.300 -0.159 0.000 1.024 51 V CB -0.801 30.850 31.823 -0.288 0.000 0.648 51 V HN 0.610 nan 8.190 nan 0.000 0.447 52 E N 0.175 120.351 120.200 -0.041 0.000 2.085 52 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 52 E C 2.306 178.925 176.600 0.032 0.000 0.994 52 E CA 1.504 57.916 56.400 0.020 0.000 0.801 52 E CB -0.301 29.442 29.700 0.072 0.000 0.743 52 E HN 0.603 nan 8.360 nan 0.000 0.453 53 A N 1.392 124.237 122.820 0.042 0.000 1.930 53 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 53 A C 2.382 180.071 177.584 0.175 0.000 1.175 53 A CA 1.524 53.570 52.037 0.015 0.000 0.627 53 A CB -0.444 18.489 19.000 -0.112 0.000 0.815 53 A HN 0.282 nan 8.150 nan 0.000 0.443 54 A N -0.024 122.974 122.820 0.298 0.000 1.902 54 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 54 A C 1.902 179.551 177.584 0.108 0.000 1.181 54 A CA 1.637 53.814 52.037 0.234 0.000 0.623 54 A CB -0.519 18.528 19.000 0.079 0.000 0.818 54 A HN 0.628 nan 8.150 nan 0.000 0.443 55 E N -0.815 119.421 120.200 0.060 0.000 2.110 55 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 55 E C 1.923 178.540 176.600 0.028 0.000 0.988 55 E CA 1.186 57.605 56.400 0.031 0.000 0.804 55 E CB -0.232 29.479 29.700 0.018 0.000 0.745 55 E HN 0.501 nan 8.360 nan 0.000 0.458 56 L N 0.857 122.098 121.223 0.029 0.000 2.056 56 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 56 L C 2.179 179.058 176.870 0.015 0.000 1.078 56 L CA 1.885 56.732 54.840 0.011 0.000 0.749 56 L CB -0.556 41.495 42.059 -0.012 0.000 0.901 56 L HN 0.022 nan 8.230 nan 0.000 0.433 57 A N -0.827 122.021 122.820 0.046 0.000 1.933 57 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 57 A C 2.210 179.818 177.584 0.039 0.000 1.175 57 A CA 1.853 53.927 52.037 0.061 0.000 0.628 57 A CB -0.863 18.240 19.000 0.171 0.000 0.814 57 A HN 0.478 nan 8.150 nan 0.000 0.444 58 L N 0.579 121.820 121.223 0.032 0.000 2.007 58 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 58 L C 2.821 179.689 176.870 -0.005 0.000 1.073 58 L CA 2.793 57.634 54.840 0.001 0.000 0.744 58 L CB -0.775 41.278 42.059 -0.010 0.000 0.898 58 L HN 0.478 nan 8.230 nan 0.000 0.435 59 S N 0.313 116.013 115.700 -0.000 0.000 2.383 59 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 59 S C 2.119 176.716 174.600 -0.005 0.000 1.030 59 S CA 1.464 59.662 58.200 -0.004 0.000 1.002 59 S CB -0.696 62.504 63.200 -0.001 0.000 0.829 59 S HN 0.721 nan 8.310 nan 0.000 0.467 60 R N -0.021 120.478 120.500 -0.003 0.000 2.237 60 R HA 0.318 4.658 4.340 -0.000 0.000 0.195 60 R C 1.094 177.391 176.300 -0.005 0.000 0.956 60 R CA 0.969 57.067 56.100 -0.004 0.000 1.029 60 R CB -0.107 30.190 30.300 -0.006 0.000 0.972 60 R HN 0.384 nan 8.270 nan 0.000 0.493 61 S N -0.670 115.028 115.700 -0.003 0.000 2.787 61 S HA 0.260 4.730 4.470 -0.000 0.000 0.255 61 S C 0.787 175.380 174.600 -0.011 0.000 1.051 61 S CA 0.019 58.217 58.200 -0.005 0.000 1.124 61 S CB 1.618 64.820 63.200 0.002 0.000 1.104 61 S HN 0.616 nan 8.310 nan 0.000 0.623 62 G N 1.846 110.637 108.800 -0.015 0.000 2.168 62 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 62 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 62 G C 0.067 174.946 174.900 -0.035 0.000 0.997 62 G CA 0.329 45.412 45.100 -0.028 0.000 0.708 62 G HN 0.471 nan 8.290 nan 0.000 0.520 63 V N 0.900 120.804 119.914 -0.018 0.000 2.432 63 V HA 0.489 4.609 4.120 -0.000 0.000 0.271 63 V C 0.874 176.953 176.094 -0.024 0.000 1.046 63 V CA -0.393 61.899 62.300 -0.014 0.000 0.945 63 V CB 1.462 33.298 31.823 0.022 0.000 0.992 63 V HN 0.423 nan 8.190 nan 0.000 0.471 64 R N 3.954 124.411 120.500 -0.073 0.000 2.343 64 R HA 0.616 4.956 4.340 -0.000 0.000 0.320 64 R C -1.036 175.229 176.300 -0.059 0.000 0.956 64 R CA -0.290 55.735 56.100 -0.125 0.000 0.836 64 R CB 1.071 31.179 30.300 -0.321 0.000 1.151 64 R HN 0.811 nan 8.270 nan 0.000 0.450 70 P HA 0.139 nan 4.420 nan 0.000 0.268 70 P C -0.610 176.543 177.300 -0.245 0.000 1.205 70 P CA -0.129 62.898 63.100 -0.122 0.000 0.771 70 P CB 0.477 32.126 31.700 -0.086 0.000 0.858 71 V N 5.565 125.250 119.914 -0.381 0.000 2.408 71 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 71 V C -1.253 174.560 176.094 -0.469 0.000 1.047 71 V CA -1.051 60.887 62.300 -0.605 0.000 0.937 71 V CB 0.944 31.931 31.823 -1.393 0.000 0.999 71 V HN 0.584 nan 8.190 nan 0.000 0.472 72 P HA 0.164 nan 4.420 nan 0.000 0.255 72 P C -0.413 176.588 177.300 -0.499 0.000 1.427 72 P CA 0.116 62.893 63.100 -0.540 0.000 0.863 72 P CB -0.110 31.180 31.700 -0.683 0.000 1.444 73 F N 0.527 120.520 119.950 0.071 0.000 2.434 73 F HA 0.544 5.071 4.527 -0.000 0.000 0.367 73 F C 1.116 177.121 175.800 0.343 0.000 1.093 73 F CA -0.904 57.194 58.000 0.163 0.000 1.085 73 F CB 1.211 40.274 39.000 0.106 0.000 1.322 73 F HN -0.158 nan 8.300 nan 0.000 0.452 74 G N 0.823 109.826 108.800 0.337 0.000 2.509 74 G HA2 0.701 4.661 3.960 -0.000 0.000 0.328 74 G HA3 0.701 4.661 3.960 -0.000 0.000 0.328 74 G C -1.234 173.563 174.900 -0.171 0.000 1.194 74 G CA -0.960 44.201 45.100 0.102 0.000 0.967 74 G HN 0.709 nan 8.290 nan 0.000 0.488 75 A N 0.754 123.466 122.820 -0.180 0.000 2.274 75 A HA 0.711 5.031 4.320 -0.000 0.000 0.309 75 A C -0.254 177.252 177.584 -0.130 0.000 1.226 75 A CA -0.556 51.432 52.037 -0.081 0.000 0.853 75 A CB 0.388 19.398 19.000 0.017 0.000 1.146 75 A HN 0.723 nan 8.150 nan 0.000 0.518 76 H N 1.203 120.573 119.070 0.500 0.000 2.824 76 H HA 0.455 5.011 4.556 -0.000 0.000 0.345 76 H C -0.667 174.687 175.328 0.043 0.000 1.252 76 H CA -0.780 55.392 56.048 0.206 0.000 1.246 76 H CB 1.523 31.323 29.762 0.064 0.000 1.908 76 H HN 0.711 nan 8.280 nan 0.000 0.601 77 N N 0.391 119.133 118.700 0.071 0.000 2.459 77 N HA 0.298 5.038 4.740 -0.000 0.000 0.288 77 N C -2.585 172.883 175.510 -0.069 0.000 1.186 77 N CA -1.721 51.348 53.050 0.031 0.000 0.917 77 N CB 0.453 39.042 38.487 0.171 0.000 1.219 77 N HN 0.204 nan 8.380 nan 0.000 0.525 78 P HA 0.082 nan 4.420 nan 0.000 0.265 78 P C 0.707 177.942 177.300 -0.109 0.000 1.187 78 P CA 0.822 63.754 63.100 -0.279 0.000 0.766 78 P CB 0.381 31.587 31.700 -0.823 0.000 0.820 79 G N 2.051 110.817 108.800 -0.057 0.000 2.267 79 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 79 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 79 G C 1.105 176.025 174.900 0.034 0.000 0.998 79 G CA 0.261 45.389 45.100 0.047 0.000 0.620 79 G HN 0.551 nan 8.290 nan 0.000 0.529 80 Q N -0.524 119.237 119.800 -0.066 0.000 2.163 80 Q HA 0.147 4.487 4.340 -0.000 0.000 0.198 80 Q C 2.545 178.453 176.000 -0.155 0.000 0.954 80 Q CA 0.839 56.508 55.803 -0.223 0.000 0.851 80 Q CB 0.001 28.463 28.738 -0.459 0.000 0.928 80 Q HN 0.580 nan 8.270 nan 0.000 0.459 81 R N 1.534 121.977 120.500 -0.095 0.000 2.152 81 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 81 R C 1.909 178.184 176.300 -0.042 0.000 1.117 81 R CA 1.538 57.610 56.100 -0.046 0.000 0.981 81 R CB 0.088 30.376 30.300 -0.020 0.000 0.870 81 R HN 0.341 nan 8.270 nan 0.000 0.451 82 E N 0.091 120.266 120.200 -0.042 0.000 2.481 82 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 82 E C 0.002 176.574 176.600 -0.047 0.000 1.047 82 E CA 0.002 56.380 56.400 -0.037 0.000 0.867 82 E CB 0.015 29.704 29.700 -0.019 0.000 0.858 82 E HN 0.289 nan 8.360 nan 0.000 0.513 83 L N 3.318 124.514 121.223 -0.045 0.000 2.416 83 L HA 0.235 4.574 4.340 -0.000 0.000 0.272 83 L C -1.937 174.891 176.870 -0.069 0.000 1.161 83 L CA -2.222 52.600 54.840 -0.031 0.000 0.845 83 L CB 0.175 42.228 42.059 -0.010 0.000 1.119 83 L HN -0.021 nan 8.230 nan 0.000 0.464 84 P HA -0.023 nan 4.420 nan 0.000 0.264 84 P C -0.252 176.838 177.300 -0.351 0.000 1.193 84 P CA 0.131 62.942 63.100 -0.483 0.000 0.763 84 P CB 0.307 31.632 31.700 -0.626 0.000 0.810 85 F N -1.052 118.906 119.950 0.013 0.000 2.656 85 F HA -0.216 4.311 4.527 -0.000 0.000 0.381 85 F C 1.149 176.968 175.800 0.031 0.000 0.603 85 F CA -0.112 57.846 58.000 -0.071 0.000 1.335 85 F CB -2.589 36.186 39.000 -0.375 0.000 1.836 85 F HN 0.343 nan 8.300 nan 0.000 0.290 86 C N 3.747 123.143 119.300 0.161 0.000 2.627 86 C HA 0.531 4.991 4.460 -0.000 0.000 0.404 86 C C 0.691 175.702 174.990 0.034 0.000 1.340 86 C CA -0.620 58.423 59.018 0.042 0.000 1.758 86 C CB -0.944 26.730 27.740 -0.110 0.000 2.501 86 C HN 0.224 nan 8.230 nan 0.000 0.588 87 I N 6.961 127.576 120.570 0.074 0.000 2.337 87 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 87 I C 0.292 176.586 176.117 0.295 0.000 1.041 87 I CA -0.061 61.347 61.300 0.180 0.000 1.199 87 I CB 0.349 38.485 38.000 0.227 0.000 1.370 87 I HN 0.774 nan 8.210 nan 0.000 0.470 88 H N 5.632 124.828 119.070 0.210 0.000 2.767 88 H HA 0.336 4.892 4.556 -0.000 0.000 0.316 88 H C -0.577 174.872 175.328 0.201 0.000 1.059 88 H CA 0.276 56.487 56.048 0.271 0.000 1.461 88 H CB 0.755 30.619 29.762 0.170 0.000 1.475 88 H HN 0.496 nan 8.280 nan 0.000 0.531 89 T N 6.634 120.894 114.554 -0.490 0.000 2.770 89 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 89 T C 0.231 174.600 174.700 -0.551 0.000 0.988 89 T CA -0.876 61.020 62.100 -0.340 0.000 0.957 89 T CB 0.572 69.441 68.868 0.003 0.000 0.930 89 T HN 0.598 nan 8.240 nan 0.000 0.443 90 R N 1.383 121.705 120.500 -0.298 0.000 2.679 90 R HA 0.083 4.423 4.340 -0.000 0.000 0.268 90 R C 0.878 177.180 176.300 0.003 0.000 1.044 90 R CA -0.331 55.728 56.100 -0.067 0.000 1.105 90 R CB 0.320 30.645 30.300 0.043 0.000 0.989 90 R HN 0.671 nan 8.270 nan 0.000 0.447 91 Y N 2.306 122.584 120.300 -0.036 0.000 2.151 91 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 91 Y C 2.099 177.987 175.900 -0.020 0.000 1.166 91 Y CA 2.258 60.328 58.100 -0.049 0.000 1.163 91 Y CB -0.217 38.216 38.460 -0.044 0.000 0.974 91 Y HN 0.770 nan 8.280 nan 0.000 0.511 92 A N -1.163 121.787 122.820 0.216 0.000 1.972 92 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 92 A C 2.214 179.831 177.584 0.056 0.000 1.169 92 A CA 2.119 54.246 52.037 0.149 0.000 0.635 92 A CB -1.192 17.878 19.000 0.116 0.000 0.810 92 A HN 0.507 nan 8.150 nan 0.000 0.446 93 T N 0.064 114.629 114.554 0.019 0.000 2.737 93 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 93 T C 2.059 176.770 174.700 0.018 0.000 1.038 93 T CA 1.667 63.758 62.100 -0.015 0.000 1.144 93 T CB -0.279 68.549 68.868 -0.066 0.000 0.866 93 T HN 0.625 nan 8.240 nan 0.000 0.434 94 Q N 0.683 120.498 119.800 0.024 0.000 2.096 94 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 94 Q C 2.499 178.563 176.000 0.107 0.000 0.982 94 Q CA 1.425 57.315 55.803 0.144 0.000 0.850 94 Q CB -0.216 28.461 28.738 -0.101 0.000 0.901 94 Q HN 0.573 nan 8.270 nan 0.000 0.422 95 Q N 0.138 119.896 119.800 -0.070 0.000 2.084 95 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 95 Q C 2.023 178.065 176.000 0.070 0.000 0.978 95 Q CA 1.350 57.146 55.803 -0.012 0.000 0.844 95 Q CB -0.131 28.618 28.738 0.019 0.000 0.898 95 Q HN 0.392 nan 8.270 nan 0.000 0.426 96 A N 0.674 123.531 122.820 0.062 0.000 1.902 96 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 96 A C 1.972 179.594 177.584 0.062 0.000 1.181 96 A CA 1.379 53.447 52.037 0.052 0.000 0.623 96 A CB -0.651 18.364 19.000 0.025 0.000 0.818 96 A HN 0.479 nan 8.150 nan 0.000 0.443 97 I N -1.046 119.582 120.570 0.097 0.000 2.142 97 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 97 I C 2.426 178.628 176.117 0.143 0.000 1.078 97 I CA 1.256 62.617 61.300 0.103 0.000 1.343 97 I CB -0.305 37.777 38.000 0.136 0.000 1.046 97 I HN 0.372 nan 8.210 nan 0.000 0.405 98 L N 1.044 122.434 121.223 0.278 0.000 2.042 98 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 98 L C 2.345 179.250 176.870 0.059 0.000 1.076 98 L CA 1.907 56.885 54.840 0.229 0.000 0.749 98 L CB -0.719 41.487 42.059 0.245 0.000 0.893 98 L HN 0.218 nan 8.230 nan 0.000 0.432 99 E N -0.635 119.597 120.200 0.054 0.000 2.097 99 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 99 E C 1.770 178.365 176.600 -0.008 0.000 1.000 99 E CA 1.510 57.924 56.400 0.023 0.000 0.804 99 E CB -0.149 29.590 29.700 0.064 0.000 0.740 99 E HN 0.570 nan 8.360 nan 0.000 0.454 100 D N 0.312 120.717 120.400 0.007 0.000 2.123 100 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 100 D C 2.002 178.283 176.300 -0.030 0.000 0.976 100 D CA 0.716 54.713 54.000 -0.005 0.000 0.831 100 D CB -0.135 40.666 40.800 0.001 0.000 0.974 100 D HN 0.180 nan 8.370 nan 0.000 0.469 101 I N 0.453 121.003 120.570 -0.034 0.000 2.142 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 101 I C 2.422 178.478 176.117 -0.101 0.000 1.078 101 I CA 0.696 61.969 61.300 -0.046 0.000 1.343 101 I CB -0.223 37.760 38.000 -0.028 0.000 1.046 101 I HN -0.116 nan 8.210 nan 0.000 0.405 102 V N -0.026 119.756 119.914 -0.221 0.000 2.343 102 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 102 V C 2.626 178.390 176.094 -0.549 0.000 1.051 102 V CA 2.203 64.166 62.300 -0.561 0.000 1.036 102 V CB -0.605 30.705 31.823 -0.856 0.000 0.654 102 V HN 0.482 nan 8.190 nan 0.000 0.451 103 S N -0.239 115.265 115.700 -0.328 0.000 2.359 103 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 103 S C 2.242 176.847 174.600 0.008 0.000 1.035 103 S CA 2.323 60.460 58.200 -0.105 0.000 1.018 103 S CB -0.328 62.893 63.200 0.034 0.000 0.876 103 S HN 0.637 nan 8.310 nan 0.000 0.448 104 S N 1.579 117.283 115.700 0.007 0.000 2.348 104 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 104 S C 1.857 176.526 174.600 0.115 0.000 1.033 104 S CA 1.484 59.717 58.200 0.055 0.000 1.010 104 S CB -0.609 62.612 63.200 0.036 0.000 0.891 104 S HN 0.482 nan 8.310 nan 0.000 0.442 105 L N 0.815 122.125 121.223 0.144 0.000 2.079 105 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 105 L C 2.631 179.733 176.870 0.387 0.000 1.081 105 L CA 1.406 56.451 54.840 0.342 0.000 0.752 105 L CB -0.654 41.632 42.059 0.379 0.000 0.896 105 L HN 0.468 nan 8.230 nan 0.000 0.433 106 H N 0.202 119.383 119.070 0.185 0.000 2.357 106 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 106 H C 2.213 177.614 175.328 0.121 0.000 1.082 106 H CA 2.174 58.344 56.048 0.203 0.000 1.342 106 H CB 0.241 30.030 29.762 0.045 0.000 1.389 106 H HN 0.298 nan 8.280 nan 0.000 0.511 107 V N -0.477 119.553 119.914 0.194 0.000 2.626 107 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 107 V C 1.838 177.921 176.094 -0.019 0.000 1.067 107 V CA 1.662 64.022 62.300 0.100 0.000 1.081 107 V CB -0.668 31.219 31.823 0.107 0.000 0.686 107 V HN 0.264 nan 8.190 nan 0.000 0.468 108 Q N 1.022 120.798 119.800 -0.039 0.000 2.472 108 Q HA 0.296 4.636 4.340 -0.000 0.000 0.208 108 Q C 1.800 177.510 176.000 -0.483 0.000 0.958 108 Q CA 0.862 56.551 55.803 -0.191 0.000 0.932 108 Q CB 0.227 28.917 28.738 -0.080 0.000 1.007 108 Q HN 0.940 nan 8.270 nan 0.000 0.508 109 G N -0.453 108.112 108.800 -0.392 0.000 2.179 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 109 G C -0.223 174.428 174.900 -0.415 0.000 0.990 109 G CA -0.556 44.291 45.100 -0.421 0.000 0.646 109 G HN 0.188 nan 8.290 nan 0.000 0.517 110 F N 0.429 120.343 119.950 -0.060 0.000 2.389 110 F HA 0.747 5.274 4.527 -0.000 0.000 0.337 110 F C 1.569 177.238 175.800 -0.219 0.000 1.112 110 F CA -0.730 57.210 58.000 -0.099 0.000 1.192 110 F CB 0.986 39.957 39.000 -0.048 0.000 1.185 110 F HN -0.134 nan 8.300 nan 0.000 0.552 111 R N 0.774 121.130 120.500 -0.241 0.000 2.539 111 R HA 0.199 4.539 4.340 -0.000 0.000 0.342 111 R C -0.735 175.105 176.300 -0.768 0.000 0.941 111 R CA -0.183 55.590 56.100 -0.546 0.000 1.146 111 R CB 0.471 30.661 30.300 -0.183 0.000 1.541 111 R HN 0.568 nan 8.270 nan 0.000 0.525 112 K N 1.006 121.025 120.400 -0.635 0.000 2.541 112 K HA 0.455 4.775 4.320 -0.000 0.000 0.250 112 K C -1.530 174.867 176.600 -0.337 0.000 0.950 112 K CA -0.659 55.382 56.287 -0.411 0.000 0.805 112 K CB 2.525 34.905 32.500 -0.199 0.000 1.166 112 K HN -0.180 nan 8.250 nan 0.000 0.430 113 L N 3.594 124.688 121.223 -0.215 0.000 2.431 113 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 113 L C -2.049 174.798 176.870 -0.039 0.000 0.978 113 L CA -0.885 53.912 54.840 -0.072 0.000 0.822 113 L CB 1.819 43.976 42.059 0.163 0.000 1.310 113 L HN 0.621 nan 8.230 nan 0.000 0.409 114 L N 5.706 126.886 121.223 -0.072 0.000 2.313 114 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 114 L C -1.047 175.793 176.870 -0.049 0.000 1.013 114 L CA -0.115 54.703 54.840 -0.036 0.000 0.816 114 L CB 1.350 43.415 42.059 0.009 0.000 1.236 114 L HN 0.571 nan 8.230 nan 0.000 0.419 115 I N 6.041 126.562 120.570 -0.080 0.000 2.301 115 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 115 I C -0.687 175.384 176.117 -0.078 0.000 1.046 115 I CA -0.391 60.819 61.300 -0.151 0.000 1.282 115 I CB 1.111 38.823 38.000 -0.480 0.000 1.409 115 I HN 0.442 nan 8.210 nan 0.000 0.484 116 L N 7.067 128.305 121.223 0.026 0.000 2.283 116 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 116 L C 0.138 177.131 176.870 0.205 0.000 1.033 116 L CA 0.316 55.224 54.840 0.113 0.000 0.848 116 L CB 1.189 43.337 42.059 0.148 0.000 1.226 116 L HN 0.541 nan 8.230 nan 0.000 0.429 117 S N 2.448 118.282 115.700 0.223 0.000 2.554 117 S HA 0.635 5.105 4.470 -0.000 0.000 0.278 117 S C 0.998 175.898 174.600 0.500 0.000 1.242 117 S CA -0.017 58.405 58.200 0.370 0.000 1.051 117 S CB 1.324 64.759 63.200 0.390 0.000 0.986 117 S HN 0.810 nan 8.310 nan 0.000 0.502 118 G N 1.795 110.975 108.800 0.633 0.000 3.159 118 G HA2 0.165 4.125 3.960 -0.000 0.000 0.232 118 G HA3 0.165 4.125 3.960 -0.000 0.000 0.232 118 G C -0.092 175.294 174.900 0.810 0.000 1.116 118 G CA -0.071 45.534 45.100 0.841 0.000 0.767 118 G HN 0.779 nan 8.290 nan 0.000 0.547 119 H N -0.697 118.705 119.070 0.553 0.000 2.823 119 H HA 0.495 5.051 4.556 -0.000 0.000 0.332 119 H C 1.279 176.824 175.328 0.362 0.000 0.980 119 H CA -0.306 55.994 56.048 0.421 0.000 1.286 119 H CB 1.421 31.378 29.762 0.326 0.000 1.541 119 H HN -0.064 nan 8.280 nan 0.000 0.521 120 G N 2.559 111.374 108.800 0.025 0.000 2.443 120 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 120 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 120 G C 1.590 176.347 174.900 -0.238 0.000 1.131 120 G CA 0.483 45.616 45.100 0.056 0.000 0.775 120 G HN 0.733 nan 8.290 nan 0.000 0.547 121 G N 0.354 108.727 108.800 -0.710 0.000 2.509 121 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.218 121 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.218 121 G C 0.700 175.428 174.900 -0.286 0.000 1.124 121 G CA -0.206 44.623 45.100 -0.452 0.000 0.776 121 G HN 0.319 nan 8.290 nan 0.000 0.547 122 N N 1.636 120.166 118.700 -0.283 0.000 2.497 122 N HA 0.173 4.913 4.740 -0.000 0.000 0.271 122 N C -0.741 174.440 175.510 -0.547 0.000 1.142 122 N CA 0.202 52.997 53.050 -0.426 0.000 0.965 122 N CB 0.791 39.054 38.487 -0.373 0.000 1.077 122 N HN 0.109 nan 8.380 nan 0.000 0.462 123 N N 1.624 119.865 118.700 -0.764 0.000 2.352 123 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 123 N C -0.455 174.623 175.510 -0.719 0.000 1.040 123 N CA -0.277 52.460 53.050 -0.520 0.000 0.864 123 N CB 1.261 39.613 38.487 -0.225 0.000 1.440 123 N HN 0.354 nan 8.380 nan 0.000 0.483 124 F N 0.879 120.751 119.950 -0.131 0.000 2.706 124 F HA 0.325 4.852 4.527 -0.000 0.000 0.313 124 F C 1.885 177.659 175.800 -0.044 0.000 1.096 124 F CA -0.199 57.706 58.000 -0.158 0.000 1.219 124 F CB 0.578 39.454 39.000 -0.207 0.000 1.051 124 F HN 0.208 nan 8.300 nan 0.000 0.568 125 K N 0.959 121.429 120.400 0.115 0.000 2.026 125 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 125 K C 1.705 178.366 176.600 0.101 0.000 1.048 125 K CA 0.943 57.284 56.287 0.089 0.000 0.929 125 K CB -0.685 31.840 32.500 0.042 0.000 0.713 125 K HN 0.291 nan 8.250 nan 0.000 0.439 129 R N 1.519 122.041 120.500 0.036 0.000 2.083 129 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 129 R C 1.313 177.610 176.300 -0.004 0.000 1.137 129 R CA 2.123 58.209 56.100 -0.023 0.000 0.951 129 R CB -0.204 30.128 30.300 0.054 0.000 0.851 129 R HN 0.346 nan 8.270 nan 0.000 0.434 130 D N 0.588 121.065 120.400 0.127 0.000 2.144 130 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 130 D C 1.929 178.334 176.300 0.174 0.000 0.978 130 D CA 1.004 55.129 54.000 0.208 0.000 0.833 130 D CB -0.082 40.825 40.800 0.179 0.000 0.961 130 D HN 0.164 nan 8.370 nan 0.000 0.470 131 L N 0.497 121.795 121.223 0.125 0.000 2.291 131 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 131 L C 2.383 179.332 176.870 0.133 0.000 1.120 131 L CA 0.582 55.517 54.840 0.158 0.000 0.799 131 L CB -0.239 41.890 42.059 0.116 0.000 0.925 131 L HN -0.051 nan 8.230 nan 0.000 0.446 132 A N -0.178 122.634 122.820 -0.012 0.000 1.972 132 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 132 A C 1.926 179.430 177.584 -0.132 0.000 1.169 132 A CA 1.459 53.427 52.037 -0.116 0.000 0.635 132 A CB -0.573 18.244 19.000 -0.306 0.000 0.810 132 A HN 0.322 nan 8.150 nan 0.000 0.446 133 F N 0.019 120.010 119.950 0.068 0.000 2.234 133 F HA 0.021 4.548 4.527 -0.000 0.000 0.296 133 F C 2.411 178.193 175.800 -0.029 0.000 1.089 133 F CA 1.051 59.066 58.000 0.025 0.000 1.343 133 F CB -0.261 38.749 39.000 0.016 0.000 1.040 133 F HN 0.167 nan 8.300 nan 0.000 0.498 134 E N -0.963 119.295 120.200 0.097 0.000 2.158 134 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 134 E C -0.175 176.158 176.600 -0.446 0.000 0.982 134 E CA 0.987 57.275 56.400 -0.188 0.000 0.823 134 E CB -0.177 29.371 29.700 -0.254 0.000 0.766 134 E HN 0.399 nan 8.360 nan 0.000 0.468 135 Y N 0.409 120.696 120.300 -0.022 0.000 2.748 135 Y HA 0.219 4.769 4.550 -0.000 0.000 0.359 135 Y C -1.704 174.247 175.900 0.085 0.000 1.030 135 Y CA -1.898 56.181 58.100 -0.034 0.000 1.169 135 Y CB 1.392 39.773 38.460 -0.132 0.000 1.127 135 Y HN -0.029 nan 8.280 nan 0.000 0.644 136 P HA -0.126 nan 4.420 nan 0.000 0.226 136 P C 0.505 177.920 177.300 0.191 0.000 1.153 136 P CA 1.326 64.520 63.100 0.157 0.000 0.777 136 P CB 0.392 32.165 31.700 0.122 0.000 0.794 137 D N -1.726 118.831 120.400 0.262 0.000 2.340 137 D HA -0.002 4.638 4.640 -0.000 0.000 0.217 137 D C -0.379 176.097 176.300 0.293 0.000 1.081 137 D CA -0.541 53.609 54.000 0.249 0.000 0.842 137 D CB -0.756 40.195 40.800 0.252 0.000 0.934 137 D HN 0.099 nan 8.370 nan 0.000 0.511 138 F N 1.330 121.394 119.950 0.191 0.000 2.445 138 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 138 F C -1.031 174.825 175.800 0.093 0.000 1.125 138 F CA -1.553 56.545 58.000 0.163 0.000 0.983 138 F CB 1.403 40.523 39.000 0.200 0.000 1.198 138 F HN -0.196 nan 8.300 nan 0.000 0.436 139 L N 7.805 129.039 121.223 0.018 0.000 2.281 139 L HA 0.543 4.883 4.340 -0.000 0.000 0.285 139 L C -1.050 175.866 176.870 0.078 0.000 1.074 139 L CA -0.005 54.864 54.840 0.049 0.000 0.817 139 L CB 0.259 42.304 42.059 -0.022 0.000 1.168 139 L HN 0.476 nan 8.230 nan 0.000 0.434 140 I N 5.705 126.365 120.570 0.150 0.000 2.389 140 I HA 0.640 4.810 4.170 -0.000 0.000 0.288 140 I C -0.039 176.112 176.117 0.057 0.000 0.999 140 I CA -0.596 60.783 61.300 0.133 0.000 1.129 140 I CB 1.602 39.701 38.000 0.166 0.000 1.288 140 I HN 0.765 nan 8.210 nan 0.000 0.444 141 A N 4.946 127.782 122.820 0.027 0.000 2.330 141 A HA 0.974 5.294 4.320 -0.000 0.000 0.329 141 A C -0.627 176.951 177.584 -0.010 0.000 1.135 141 A CA -0.558 51.487 52.037 0.013 0.000 0.817 141 A CB 1.606 20.616 19.000 0.017 0.000 1.269 141 A HN 0.815 nan 8.150 nan 0.000 0.469 142 A N -0.060 122.756 122.820 -0.007 0.000 2.449 142 A HA 0.897 5.217 4.320 -0.000 0.000 0.302 142 A C -0.404 177.178 177.584 -0.004 0.000 1.048 142 A CA 0.069 52.089 52.037 -0.030 0.000 0.708 142 A CB 1.414 20.415 19.000 0.002 0.000 1.274 142 A HN 2.494 nan 8.150 nan 0.000 0.410 143 A N 1.926 124.740 122.820 -0.009 0.000 2.549 143 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 143 A C -1.141 176.407 177.584 -0.060 0.000 1.061 143 A CA -0.813 51.205 52.037 -0.031 0.000 0.690 143 A CB 1.085 20.073 19.000 -0.020 0.000 1.287 143 A HN 0.709 nan 8.150 nan 0.000 0.402 144 N N 2.830 121.400 118.700 -0.217 0.000 2.458 144 N HA 0.085 4.825 4.740 -0.000 0.000 0.270 144 N C 1.338 176.518 175.510 -0.550 0.000 1.102 144 N CA -0.330 52.401 53.050 -0.532 0.000 0.967 144 N CB 0.786 38.599 38.487 -1.124 0.000 1.078 144 N HN 0.934 nan 8.380 nan 0.000 0.471 145 W N 4.008 125.130 121.300 -0.296 0.000 2.342 145 W HA -0.193 4.467 4.660 -0.000 0.000 0.297 145 W C 0.715 177.171 176.519 -0.104 0.000 1.213 145 W CA 0.546 57.822 57.345 -0.114 0.000 1.251 145 W CB -0.812 28.676 29.460 0.048 0.000 1.136 145 W HN 0.490 nan 8.180 nan 0.000 0.526 146 F N 0.826 120.223 119.950 -0.922 0.000 2.811 146 F HA 0.329 4.856 4.527 -0.000 0.000 0.301 146 F C 1.514 177.167 175.800 -0.246 0.000 1.151 146 F CA 0.360 57.843 58.000 -0.861 0.000 1.412 146 F CB -0.962 37.330 39.000 -1.179 0.000 1.113 146 F HN -0.093 nan 8.300 nan 0.000 0.579 147 E N 0.134 120.075 120.200 -0.430 0.000 2.489 147 E HA 0.073 4.423 4.350 -0.000 0.000 0.204 147 E C 2.036 178.587 176.600 -0.082 0.000 1.006 147 E CA 0.054 56.355 56.400 -0.165 0.000 0.936 147 E CB 0.382 29.943 29.700 -0.232 0.000 1.002 147 E HN 0.308 nan 8.360 nan 0.000 0.488 148 V N 0.880 120.741 119.914 -0.089 0.000 2.332 148 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 148 V C 0.929 177.018 176.094 -0.009 0.000 1.055 148 V CA 1.093 63.367 62.300 -0.042 0.000 1.038 148 V CB -0.048 31.754 31.823 -0.034 0.000 0.651 148 V HN -0.018 nan 8.190 nan 0.000 0.450 149 V N -0.580 119.341 119.914 0.012 0.000 2.638 149 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 149 V C -0.086 176.158 176.094 0.250 0.000 1.052 149 V CA -0.532 61.821 62.300 0.088 0.000 0.885 149 V CB 1.780 33.595 31.823 -0.014 0.000 0.999 149 V HN 0.249 nan 8.190 nan 0.000 0.424 150 S N 6.145 122.000 115.700 0.258 0.000 2.549 150 S HA 0.186 4.656 4.470 -0.000 0.000 0.286 150 S C -1.047 173.792 174.600 0.398 0.000 1.314 150 S CA -0.619 57.752 58.200 0.285 0.000 1.062 150 S CB 0.959 64.282 63.200 0.205 0.000 0.865 150 S HN 0.700 nan 8.310 nan 0.000 0.498 151 P HA 0.033 nan 4.420 nan 0.000 0.236 151 P C -0.529 176.916 177.300 0.242 0.000 1.177 151 P CA 0.385 63.577 63.100 0.152 0.000 0.773 151 P CB 0.029 31.790 31.700 0.101 0.000 0.878 152 K N 0.610 121.131 120.400 0.202 0.000 2.412 152 K HA 0.332 4.652 4.320 -0.000 0.000 0.284 152 K C 1.314 177.972 176.600 0.096 0.000 1.046 152 K CA 0.800 57.168 56.287 0.135 0.000 0.999 152 K CB -0.352 32.210 32.500 0.103 0.000 0.941 152 K HN 0.127 nan 8.250 nan 0.000 0.474 153 G N 2.155 110.957 108.800 0.002 0.000 2.254 153 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.225 153 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.225 153 G C 0.457 175.129 174.900 -0.379 0.000 1.003 153 G CA -0.238 44.772 45.100 -0.150 0.000 0.622 153 G HN 0.638 nan 8.290 nan 0.000 0.507 154 Y N -0.371 119.733 120.300 -0.326 0.000 2.481 154 Y HA 0.607 5.157 4.550 -0.000 0.000 0.258 154 Y C 0.738 175.955 175.900 -1.139 0.000 1.103 154 Y CA 0.067 57.727 58.100 -0.733 0.000 1.287 154 Y CB 0.475 38.355 38.460 -0.967 0.000 1.108 154 Y HN 0.186 nan 8.280 nan 0.000 0.529 155 F N -1.007 118.949 119.950 0.010 0.000 2.599 155 F HA 0.346 4.873 4.527 -0.000 0.000 0.311 155 F C 0.852 176.643 175.800 -0.015 0.000 1.076 155 F CA -1.504 56.489 58.000 -0.012 0.000 0.937 155 F CB 1.597 40.573 39.000 -0.040 0.000 1.282 155 F HN -0.248 nan 8.300 nan 0.000 0.460 156 E N 0.943 121.250 120.200 0.179 0.000 2.102 156 E HA 0.184 4.534 4.350 -0.000 0.000 0.190 156 E C 0.515 177.161 176.600 0.076 0.000 0.971 156 E CA 0.370 56.821 56.400 0.086 0.000 0.821 156 E CB 0.082 29.819 29.700 0.061 0.000 0.777 156 E HN 0.571 nan 8.360 nan 0.000 0.460 157 A N 1.699 124.569 122.820 0.084 0.000 2.546 157 A HA -0.094 4.226 4.320 -0.000 0.000 0.243 157 A C 0.714 178.323 177.584 0.043 0.000 1.063 157 A CA 0.275 52.339 52.037 0.046 0.000 0.757 157 A CB 0.226 19.242 19.000 0.027 0.000 0.991 157 A HN 0.181 nan 8.150 nan 0.000 0.503 158 E N 1.732 121.947 120.200 0.024 0.000 2.076 158 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 158 E C -0.079 176.529 176.600 0.013 0.000 0.979 158 E CA 0.650 57.062 56.400 0.021 0.000 0.807 158 E CB -0.010 29.697 29.700 0.011 0.000 0.761 158 E HN 0.792 nan 8.360 nan 0.000 0.454 159 I N 1.404 121.973 120.570 -0.001 0.000 2.371 159 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 159 I C -0.485 175.622 176.117 -0.016 0.000 1.028 159 I CA 0.029 61.321 61.300 -0.014 0.000 1.345 159 I CB 0.943 38.924 38.000 -0.032 0.000 1.407 159 I HN -0.072 nan 8.210 nan 0.000 0.501 160 D N 4.455 124.843 120.400 -0.020 0.000 3.250 160 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 160 D C -0.122 176.150 176.300 -0.047 0.000 1.342 160 D CA -0.134 53.842 54.000 -0.039 0.000 0.807 160 D CB 0.463 41.234 40.800 -0.047 0.000 1.449 160 D HN 0.361 nan 8.370 nan 0.000 0.610 161 D N -0.408 119.979 120.400 -0.022 0.000 2.379 161 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 161 D C -0.021 176.313 176.300 0.055 0.000 1.006 161 D CA 0.450 54.447 54.000 -0.005 0.000 0.893 161 D CB 0.508 41.318 40.800 0.016 0.000 1.019 161 D HN 0.428 nan 8.370 nan 0.000 0.503 162 H N -0.870 118.188 119.070 -0.020 0.000 3.149 162 H HA 0.493 5.049 4.556 -0.000 0.000 0.334 162 H C -0.452 174.909 175.328 0.054 0.000 1.000 162 H CA -0.034 56.033 56.048 0.030 0.000 1.415 162 H CB 1.021 30.879 29.762 0.160 0.000 1.819 162 H HN -0.002 nan 8.280 nan 0.000 0.486 163 A N 2.796 125.438 122.820 -0.297 0.000 2.872 163 A HA -0.133 4.187 4.320 -0.000 0.000 0.273 163 A C 1.039 178.635 177.584 0.020 0.000 1.442 163 A CA 1.510 53.461 52.037 -0.143 0.000 0.801 163 A CB -1.954 16.894 19.000 -0.254 0.000 1.031 163 A HN 1.175 nan 8.150 nan 0.000 0.582 164 G N -1.581 107.210 108.800 -0.014 0.000 2.695 164 G HA2 0.469 4.429 3.960 -0.000 0.000 0.213 164 G HA3 0.469 4.429 3.960 -0.000 0.000 0.213 164 G C 0.629 175.499 174.900 -0.050 0.000 1.406 164 G CA 0.538 45.629 45.100 -0.015 0.000 1.049 164 G HN 0.533 nan 8.290 nan 0.000 0.573 165 E N -0.612 119.519 120.200 -0.115 0.000 2.077 165 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 165 E C 2.675 178.973 176.600 -0.505 0.000 0.989 165 E CA 1.693 57.989 56.400 -0.174 0.000 0.800 165 E CB -0.094 29.559 29.700 -0.077 0.000 0.746 165 E HN 0.443 nan 8.360 nan 0.000 0.452 166 S N 0.418 115.607 115.700 -0.853 0.000 2.345 166 S HA -0.166 4.304 4.470 -0.000 0.000 0.220 166 S C 1.932 176.350 174.600 -0.302 0.000 1.031 166 S CA 1.092 58.523 58.200 -1.281 0.000 0.996 166 S CB -0.443 62.197 63.200 -0.935 0.000 0.882 166 S HN 0.269 nan 8.310 nan 0.000 0.445 167 E N 0.927 121.090 120.200 -0.062 0.000 2.077 167 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 167 E C 2.226 178.885 176.600 0.099 0.000 0.989 167 E CA 1.625 58.117 56.400 0.154 0.000 0.800 167 E CB -0.407 29.381 29.700 0.146 0.000 0.746 167 E HN 0.611 nan 8.360 nan 0.000 0.452 168 T N 0.467 115.048 114.554 0.045 0.000 2.684 168 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 168 T C 2.127 176.893 174.700 0.110 0.000 1.036 168 T CA 1.404 63.560 62.100 0.095 0.000 1.148 168 T CB -0.227 68.762 68.868 0.201 0.000 0.863 168 T HN 0.050 nan 8.240 nan 0.000 0.436 169 S N 0.688 116.442 115.700 0.090 0.000 2.359 169 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 169 S C 1.359 176.084 174.600 0.208 0.000 1.035 169 S CA 0.446 58.750 58.200 0.173 0.000 1.018 169 S CB -0.399 62.976 63.200 0.292 0.000 0.876 169 S HN 0.271 nan 8.310 nan 0.000 0.448 174 Y N 0.974 121.100 120.300 -0.289 0.000 2.269 174 Y HA 0.263 4.813 4.550 -0.000 0.000 0.294 174 Y C 0.686 176.218 175.900 -0.613 0.000 1.120 174 Y CA 1.517 59.325 58.100 -0.488 0.000 1.159 174 Y CB 0.465 38.761 38.460 -0.274 0.000 1.024 174 Y HN 0.359 nan 8.280 nan 0.000 0.532 175 H N -0.356 118.753 119.070 0.065 0.000 2.490 175 H HA 0.213 4.769 4.556 -0.000 0.000 0.230 175 H C -2.003 173.336 175.328 0.018 0.000 1.417 175 H CA -1.534 54.529 56.048 0.024 0.000 1.449 175 H CB 0.964 30.735 29.762 0.014 0.000 1.649 175 H HN 0.129 nan 8.280 nan 0.000 0.519 176 P HA -0.170 nan 4.420 nan 0.000 0.221 176 P C 1.469 178.813 177.300 0.073 0.000 1.145 176 P CA 1.039 64.181 63.100 0.069 0.000 0.795 176 P CB 0.420 32.145 31.700 0.041 0.000 0.775 177 E N 0.436 120.683 120.200 0.079 0.000 2.418 177 E HA -0.091 4.258 4.350 -0.000 0.000 0.197 177 E C 1.604 178.234 176.600 0.051 0.000 1.026 177 E CA 0.667 57.103 56.400 0.060 0.000 0.862 177 E CB -0.879 28.855 29.700 0.057 0.000 0.799 177 E HN 0.327 nan 8.360 nan 0.000 0.518 178 L N 0.852 122.111 121.223 0.061 0.000 2.585 178 L HA 0.258 4.598 4.340 -0.000 0.000 0.226 178 L C 0.595 177.478 176.870 0.023 0.000 1.113 178 L CA -0.147 54.705 54.840 0.020 0.000 0.876 178 L CB 1.168 43.215 42.059 -0.021 0.000 1.072 178 L HN -0.040 nan 8.230 nan 0.000 0.468 179 V N 0.066 120.010 119.914 0.050 0.000 2.686 179 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 179 V C -1.434 174.715 176.094 0.091 0.000 1.065 179 V CA -0.584 61.754 62.300 0.064 0.000 0.894 179 V CB 2.159 34.019 31.823 0.062 0.000 1.004 179 V HN 0.133 nan 8.190 nan 0.000 0.424 180 N N 5.836 124.603 118.700 0.111 0.000 2.558 180 N HA 0.259 4.999 4.740 -0.000 0.000 0.242 180 N C 0.597 176.177 175.510 0.118 0.000 0.979 180 N CA -0.445 52.663 53.050 0.098 0.000 0.931 180 N CB 1.652 40.183 38.487 0.073 0.000 1.122 180 N HN 0.700 nan 8.380 nan 0.000 0.508 181 L N 2.687 123.972 121.223 0.104 0.000 2.129 181 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 181 L C 1.826 178.676 176.870 -0.035 0.000 1.087 181 L CA 1.799 56.671 54.840 0.053 0.000 0.757 181 L CB -0.482 41.605 42.059 0.048 0.000 0.896 181 L HN 0.588 nan 8.230 nan 0.000 0.434 182 A N -1.225 121.594 122.820 -0.002 0.000 2.172 182 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 182 A C 2.015 179.587 177.584 -0.019 0.000 1.154 182 A CA 1.246 53.274 52.037 -0.015 0.000 0.701 182 A CB -0.548 18.454 19.000 0.004 0.000 0.789 182 A HN 0.656 nan 8.150 nan 0.000 0.465 183 E N 0.163 120.364 120.200 0.001 0.000 2.435 183 E HA 0.187 4.537 4.350 -0.000 0.000 0.195 183 E C 0.799 177.386 176.600 -0.021 0.000 1.029 183 E CA 0.121 56.533 56.400 0.020 0.000 0.865 183 E CB -0.088 29.659 29.700 0.079 0.000 0.833 183 E HN 0.602 nan 8.360 nan 0.000 0.510 184 A N 1.632 124.349 122.820 -0.173 0.000 2.440 184 A HA 0.420 4.740 4.320 -0.000 0.000 0.251 184 A C 0.712 178.201 177.584 -0.158 0.000 1.089 184 A CA 0.205 52.024 52.037 -0.362 0.000 0.779 184 A CB 0.474 18.925 19.000 -0.915 0.000 1.022 184 A HN 0.184 nan 8.150 nan 0.000 0.492 185 G N 0.184 108.938 108.800 -0.077 0.000 2.588 185 G HA2 0.382 4.342 3.960 -0.000 0.000 0.281 185 G HA3 0.382 4.342 3.960 -0.000 0.000 0.281 185 G C -0.036 174.829 174.900 -0.057 0.000 1.236 185 G CA -0.234 44.842 45.100 -0.041 0.000 0.969 185 G HN 0.628 nan 8.290 nan 0.000 0.504 186 D N -0.495 119.883 120.400 -0.038 0.000 2.363 186 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 186 D C 1.933 178.214 176.300 -0.032 0.000 0.994 186 D CA 1.140 55.117 54.000 -0.039 0.000 0.890 186 D CB -0.124 40.657 40.800 -0.032 0.000 0.906 186 D HN 0.797 nan 8.370 nan 0.000 0.530 187 G N 1.669 110.458 108.800 -0.020 0.000 2.323 187 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 187 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 187 G C -0.317 174.555 174.900 -0.047 0.000 1.040 187 G CA 0.084 45.175 45.100 -0.016 0.000 0.942 187 G HN 0.287 nan 8.290 nan 0.000 0.506 188 E N 0.430 120.599 120.200 -0.053 0.000 2.392 188 E HA 0.501 4.851 4.350 -0.000 0.000 0.264 188 E C 0.749 177.284 176.600 -0.108 0.000 1.024 188 E CA 0.581 56.939 56.400 -0.070 0.000 0.903 188 E CB 0.895 30.561 29.700 -0.057 0.000 0.963 188 E HN 0.685 nan 8.360 nan 0.000 0.432 189 S N 1.699 117.323 115.700 -0.126 0.000 2.632 189 S HA 0.637 5.107 4.470 -0.000 0.000 0.289 189 S C -0.800 173.699 174.600 -0.169 0.000 1.115 189 S CA -1.181 56.909 58.200 -0.182 0.000 0.889 189 S CB 1.725 64.792 63.200 -0.223 0.000 1.116 189 S HN 0.400 nan 8.310 nan 0.000 0.486 190 K N 1.381 121.655 120.400 -0.210 0.000 2.397 190 K HA 0.614 4.934 4.320 -0.000 0.000 0.253 190 K C -2.710 173.727 176.600 -0.271 0.000 0.932 190 K CA -2.008 54.165 56.287 -0.190 0.000 0.795 190 K CB 1.506 33.911 32.500 -0.157 0.000 1.159 190 K HN 0.569 nan 8.250 nan 0.000 0.424 191 P HA 0.214 nan 4.420 nan 0.000 0.277 191 P C -0.548 176.573 177.300 -0.298 0.000 1.271 191 P CA -0.424 62.483 63.100 -0.323 0.000 0.795 191 P CB 0.437 32.037 31.700 -0.166 0.000 1.101 192 F N -0.864 119.029 119.950 -0.095 0.000 2.485 192 F HA 0.269 4.795 4.527 -0.000 0.000 0.327 192 F C 1.926 177.676 175.800 -0.083 0.000 1.203 192 F CA 0.010 57.947 58.000 -0.106 0.000 1.295 192 F CB -0.545 38.386 39.000 -0.115 0.000 1.191 192 F HN 0.351 nan 8.300 nan 0.000 0.588 193 A N 1.439 124.336 122.820 0.129 0.000 2.132 193 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 193 A C 0.788 178.391 177.584 0.032 0.000 1.154 193 A CA 0.299 52.363 52.037 0.045 0.000 0.753 193 A CB -0.761 18.246 19.000 0.012 0.000 0.826 193 A HN 0.566 nan 8.150 nan 0.000 0.469 194 I N 0.647 121.240 120.570 0.037 0.000 2.281 194 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 194 I C 1.555 177.684 176.117 0.019 0.000 1.085 194 I CA -0.374 60.916 61.300 -0.015 0.000 1.257 194 I CB 1.197 39.135 38.000 -0.103 0.000 1.430 194 I HN 0.233 nan 8.210 nan 0.000 0.489 195 A N 4.241 127.072 122.820 0.018 0.000 1.917 195 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 195 A C 2.356 179.957 177.584 0.029 0.000 1.182 195 A CA 2.122 54.176 52.037 0.029 0.000 0.633 195 A CB -0.415 18.594 19.000 0.015 0.000 0.819 195 A HN 0.674 nan 8.150 nan 0.000 0.448 196 S N -0.161 115.542 115.700 0.005 0.000 2.400 196 S HA -0.108 4.362 4.470 -0.000 0.000 0.232 196 S C 1.747 176.350 174.600 0.006 0.000 1.025 196 S CA 1.452 59.654 58.200 0.003 0.000 0.993 196 S CB -0.455 62.737 63.200 -0.014 0.000 0.808 196 S HN 0.535 nan 8.310 nan 0.000 0.478 197 L N 1.572 122.782 121.223 -0.022 0.000 2.056 197 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 197 L C 2.115 179.076 176.870 0.152 0.000 1.078 197 L CA 0.860 55.679 54.840 -0.035 0.000 0.749 197 L CB -0.725 41.120 42.059 -0.357 0.000 0.901 197 L HN 0.263 nan 8.230 nan 0.000 0.433 198 N N 0.487 119.310 118.700 0.206 0.000 2.223 198 N HA -0.182 4.558 4.740 -0.000 0.000 0.185 198 N C 1.556 177.125 175.510 0.098 0.000 1.016 198 N CA 1.202 54.351 53.050 0.165 0.000 0.863 198 N CB -0.162 38.387 38.487 0.103 0.000 0.983 198 N HN 0.481 nan 8.380 nan 0.000 0.429 199 E N 0.674 120.918 120.200 0.074 0.000 2.482 199 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 199 E C -0.139 176.501 176.600 0.066 0.000 1.047 199 E CA 0.085 56.519 56.400 0.056 0.000 0.869 199 E CB 0.066 29.789 29.700 0.039 0.000 0.836 199 E HN 0.233 nan 8.360 nan 0.000 0.520 200 K N -0.862 119.589 120.400 0.085 0.000 3.251 200 K HA -0.185 4.135 4.320 -0.000 0.000 0.282 200 K C 0.737 177.384 176.600 0.078 0.000 1.201 200 K CA 0.245 56.593 56.287 0.102 0.000 0.827 200 K CB -2.051 30.517 32.500 0.115 0.000 1.286 200 K HN 0.011 nan 8.250 nan 0.000 0.503 201 V N -0.465 119.480 119.914 0.052 0.000 2.407 201 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 201 V C 1.144 177.266 176.094 0.046 0.000 1.055 201 V CA 2.070 64.393 62.300 0.038 0.000 1.049 201 V CB -0.307 31.527 31.823 0.019 0.000 0.662 201 V HN 0.612 nan 8.190 nan 0.000 0.455 202 A N -2.380 120.469 122.820 0.048 0.000 2.593 202 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 202 A C -2.149 175.504 177.584 0.115 0.000 1.126 202 A CA -0.553 51.528 52.037 0.074 0.000 0.695 202 A CB 1.034 20.050 19.000 0.026 0.000 1.290 202 A HN 0.228 nan 8.150 nan 0.000 0.414 203 W N 1.188 122.472 121.300 -0.027 0.000 2.529 203 W HA 0.641 5.301 4.660 -0.000 0.000 0.321 203 W C -1.522 174.970 176.519 -0.044 0.000 1.047 203 W CA -0.287 57.054 57.345 -0.008 0.000 1.216 203 W CB 1.596 31.070 29.460 0.023 0.000 1.357 203 W HN 0.528 nan 8.180 nan 0.000 0.489 204 V N 8.021 127.404 119.914 -0.884 0.000 2.876 204 V HA 0.486 4.606 4.120 -0.000 0.000 0.312 204 V C -1.854 173.460 176.094 -1.300 0.000 1.085 204 V CA -2.111 59.597 62.300 -0.985 0.000 0.945 204 V CB 2.328 33.714 31.823 -0.727 0.000 1.017 204 V HN 0.458 nan 8.190 nan 0.000 0.428 205 P HA 0.171 nan 4.420 nan 0.000 0.271 205 P C -0.497 176.889 177.300 0.144 0.000 1.216 205 P CA -0.456 62.382 63.100 -0.436 0.000 0.776 205 P CB 0.710 32.347 31.700 -0.105 0.000 0.881 206 R N 3.197 123.834 120.500 0.228 0.000 2.538 206 R HA 0.018 4.358 4.340 -0.000 0.000 0.282 206 R C -0.024 176.498 176.300 0.370 0.000 1.009 206 R CA 0.065 56.283 56.100 0.197 0.000 1.063 206 R CB -0.106 30.165 30.300 -0.048 0.000 0.945 206 R HN 0.581 nan 8.270 nan 0.000 0.414 207 H N 5.023 124.156 119.070 0.106 0.000 2.705 207 H HA -0.040 4.516 4.556 -0.000 0.000 0.291 207 H C 0.337 175.734 175.328 0.114 0.000 1.085 207 H CA -0.565 55.565 56.048 0.137 0.000 1.357 207 H CB 0.744 30.558 29.762 0.088 0.000 1.419 207 H HN 0.700 nan 8.280 nan 0.000 0.462 208 W N 3.136 124.450 121.300 0.024 0.000 2.388 208 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 208 W C 1.627 178.147 176.519 0.001 0.000 1.212 208 W CA 1.329 58.668 57.345 -0.010 0.000 1.271 208 W CB 0.139 29.576 29.460 -0.038 0.000 1.126 208 W HN 0.767 nan 8.180 nan 0.000 0.535 209 D N -0.091 120.433 120.400 0.208 0.000 2.219 209 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 209 D C 1.484 177.822 176.300 0.063 0.000 0.970 209 D CA 1.147 55.218 54.000 0.118 0.000 0.851 209 D CB -0.551 40.311 40.800 0.103 0.000 0.943 209 D HN 0.140 nan 8.370 nan 0.000 0.488 210 K N 0.060 120.499 120.400 0.064 0.000 2.308 210 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 210 K C 1.692 178.251 176.600 -0.069 0.000 1.049 210 K CA 0.775 57.068 56.287 0.009 0.000 0.991 210 K CB 0.647 33.163 32.500 0.026 0.000 0.836 210 K HN 0.217 nan 8.250 nan 0.000 0.500 211 A N 1.417 124.159 122.820 -0.129 0.000 2.382 211 A HA 0.079 4.399 4.320 -0.000 0.000 0.228 211 A C 0.840 178.244 177.584 -0.300 0.000 1.217 211 A CA 0.314 52.203 52.037 -0.245 0.000 0.923 211 A CB 0.198 18.991 19.000 -0.346 0.000 0.979 211 A HN 0.299 nan 8.150 nan 0.000 0.515 212 T N -4.715 109.679 114.554 -0.267 0.000 2.901 212 T HA 0.572 4.922 4.350 -0.000 0.000 0.293 212 T C 0.455 175.097 174.700 -0.095 0.000 1.084 212 T CA 0.032 61.989 62.100 -0.239 0.000 1.008 212 T CB 1.668 70.307 68.868 -0.381 0.000 1.170 212 T HN 0.043 nan 8.240 nan 0.000 0.509 213 V N 0.780 120.659 119.914 -0.057 0.000 2.743 213 V HA 0.167 4.287 4.120 -0.000 0.000 0.237 213 V C 1.667 177.775 176.094 0.025 0.000 1.113 213 V CA 1.094 63.386 62.300 -0.013 0.000 1.141 213 V CB -0.315 31.497 31.823 -0.019 0.000 0.873 213 V HN 1.033 nan 8.190 nan 0.000 0.486 214 D N -0.243 120.178 120.400 0.035 0.000 2.395 214 D HA 0.125 4.765 4.640 -0.000 0.000 0.213 214 D C 1.132 177.506 176.300 0.122 0.000 1.110 214 D CA 0.933 54.974 54.000 0.069 0.000 0.835 214 D CB 0.451 41.285 40.800 0.057 0.000 0.965 214 D HN 0.535 nan 8.370 nan 0.000 0.505 215 S N -2.677 113.119 115.700 0.161 0.000 2.319 215 S HA -0.137 4.333 4.470 -0.000 0.000 0.253 215 S C 0.899 175.757 174.600 0.430 0.000 1.235 215 S CA 0.500 58.913 58.200 0.355 0.000 1.388 215 S CB -2.331 61.062 63.200 0.322 0.000 1.723 215 S HN 0.841 nan 8.310 nan 0.000 0.611 216 G N 0.278 109.212 108.800 0.222 0.000 2.448 216 G HA2 0.591 4.551 3.960 -0.000 0.000 0.285 216 G HA3 0.591 4.551 3.960 -0.000 0.000 0.285 216 G C -0.518 174.428 174.900 0.077 0.000 1.176 216 G CA 0.018 45.238 45.100 0.200 0.000 0.852 216 G HN 1.101 nan 8.290 nan 0.000 0.530 217 V N 1.480 121.448 119.914 0.090 0.000 2.289 217 V HA 0.762 4.882 4.120 -0.000 0.000 0.272 217 V C 0.530 176.616 176.094 -0.014 0.000 1.026 217 V CA 0.354 62.635 62.300 -0.031 0.000 0.807 217 V CB 0.063 31.833 31.823 -0.088 0.000 1.044 217 V HN 1.625 nan 8.190 nan 0.000 0.443 218 G N 3.233 112.015 108.800 -0.029 0.000 2.764 218 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.678 218 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.678 218 G C -0.984 173.906 174.900 -0.017 0.000 1.341 218 G CA -0.954 44.131 45.100 -0.025 0.000 0.836 218 G HN 0.569 nan 8.290 nan 0.000 0.632 219 N N 2.444 121.131 118.700 -0.021 0.000 2.420 219 N HA 0.371 5.111 4.740 -0.000 0.000 0.262 219 N C -0.820 174.678 175.510 -0.020 0.000 1.144 219 N CA -1.738 51.297 53.050 -0.024 0.000 0.952 219 N CB 1.559 40.032 38.487 -0.024 0.000 1.081 219 N HN 0.273 nan 8.380 nan 0.000 0.480 220 P HA -0.006 nan 4.420 nan 0.000 0.249 220 P C 0.752 178.040 177.300 -0.020 0.000 1.229 220 P CA 0.450 63.542 63.100 -0.013 0.000 0.788 220 P CB 0.138 31.845 31.700 0.011 0.000 1.072 221 K N 1.248 121.628 120.400 -0.034 0.000 2.211 221 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 221 K C 1.483 178.087 176.600 0.007 0.000 1.047 221 K CA 1.257 57.527 56.287 -0.028 0.000 0.935 221 K CB -0.454 32.028 32.500 -0.029 0.000 0.728 221 K HN 0.053 nan 8.250 nan 0.000 0.452 222 K N 0.771 121.188 120.400 0.028 0.000 2.417 222 K HA 0.208 4.528 4.320 -0.000 0.000 0.196 222 K C 0.060 176.712 176.600 0.087 0.000 1.023 222 K CA -0.019 56.300 56.287 0.053 0.000 1.122 222 K CB 0.560 33.095 32.500 0.059 0.000 0.850 222 K HN 0.254 nan 8.250 nan 0.000 0.521 223 A N 2.192 125.062 122.820 0.083 0.000 2.540 223 A HA 0.097 4.417 4.320 -0.000 0.000 0.239 223 A C 0.503 178.156 177.584 0.115 0.000 1.061 223 A CA 0.416 52.522 52.037 0.114 0.000 0.758 223 A CB -0.080 18.975 19.000 0.092 0.000 0.991 223 A HN 0.302 nan 8.150 nan 0.000 0.502 224 T N -1.482 113.160 114.554 0.147 0.000 2.900 224 T HA 0.632 4.982 4.350 -0.000 0.000 0.303 224 T C 0.847 175.630 174.700 0.138 0.000 1.142 224 T CA -0.047 62.124 62.100 0.120 0.000 1.007 224 T CB 1.481 70.406 68.868 0.095 0.000 1.156 224 T HN 1.434 nan 8.240 nan 0.000 0.490 225 A N 0.706 123.594 122.820 0.113 0.000 1.908 225 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 225 A C 2.124 179.761 177.584 0.088 0.000 1.181 225 A CA 2.068 54.178 52.037 0.122 0.000 0.627 225 A CB -1.020 18.047 19.000 0.110 0.000 0.818 225 A HN 0.997 nan 8.150 nan 0.000 0.445 226 E N -0.197 120.042 120.200 0.064 0.000 2.072 226 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 226 E C 1.949 178.563 176.600 0.024 0.000 0.982 226 E CA 1.139 57.553 56.400 0.022 0.000 0.803 226 E CB -0.101 29.613 29.700 0.024 0.000 0.755 226 E HN 0.623 nan 8.360 nan 0.000 0.453 227 K N -0.255 120.195 120.400 0.083 0.000 2.103 227 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 227 K C 2.129 178.850 176.600 0.202 0.000 1.048 227 K CA 1.143 57.498 56.287 0.113 0.000 0.930 227 K CB -0.280 32.344 32.500 0.207 0.000 0.716 227 K HN 0.189 nan 8.250 nan 0.000 0.444 228 G N 1.248 110.194 108.800 0.243 0.000 2.418 228 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 228 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 228 G C 1.344 176.200 174.900 -0.073 0.000 1.158 228 G CA 0.807 46.049 45.100 0.238 0.000 0.771 228 G HN 0.395 nan 8.290 nan 0.000 0.545 229 E N 0.261 120.231 120.200 -0.383 0.000 2.085 229 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 229 E C 2.641 179.073 176.600 -0.279 0.000 0.994 229 E CA 0.794 56.761 56.400 -0.722 0.000 0.801 229 E CB -0.082 29.255 29.700 -0.606 0.000 0.743 229 E HN 0.381 nan 8.360 nan 0.000 0.453 230 R N -0.836 119.613 120.500 -0.084 0.000 2.115 230 R HA -0.139 4.201 4.340 -0.000 0.000 0.230 230 R C 2.326 178.685 176.300 0.098 0.000 1.111 230 R CA 1.191 57.314 56.100 0.037 0.000 0.976 230 R CB -0.352 30.002 30.300 0.091 0.000 0.870 230 R HN 0.308 nan 8.270 nan 0.000 0.445 231 Y N 1.491 121.729 120.300 -0.103 0.000 2.200 231 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 231 Y C 2.101 177.889 175.900 -0.187 0.000 1.137 231 Y CA 1.211 59.108 58.100 -0.339 0.000 1.163 231 Y CB -0.325 38.114 38.460 -0.036 0.000 0.988 231 Y HN -0.110 nan 8.280 nan 0.000 0.518 232 V N -1.063 118.781 119.914 -0.117 0.000 2.871 232 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 232 V C 2.246 178.262 176.094 -0.130 0.000 1.082 232 V CA 1.779 63.983 62.300 -0.159 0.000 1.105 232 V CB -0.817 30.979 31.823 -0.045 0.000 0.713 232 V HN 0.307 nan 8.190 nan 0.000 0.473 233 K N 1.711 122.043 120.400 -0.112 0.000 2.009 233 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 233 K C 0.139 176.700 176.600 -0.065 0.000 1.049 233 K CA 2.140 58.386 56.287 -0.068 0.000 0.929 233 K CB -1.204 31.271 32.500 -0.041 0.000 0.714 233 K HN 0.536 nan 8.250 nan 0.000 0.440 234 P HA -0.120 nan 4.420 nan 0.000 0.221 234 P C 1.429 178.671 177.300 -0.097 0.000 1.150 234 P CA 1.224 64.288 63.100 -0.061 0.000 0.800 234 P CB -0.041 31.646 31.700 -0.020 0.000 0.787 235 I N -0.516 119.963 120.570 -0.151 0.000 2.202 235 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 235 I C 2.540 178.597 176.117 -0.100 0.000 1.091 235 I CA 1.139 62.363 61.300 -0.127 0.000 1.368 235 I CB -0.774 37.142 38.000 -0.141 0.000 1.058 235 I HN -0.206 nan 8.210 nan 0.000 0.410 236 V N 0.615 120.478 119.914 -0.085 0.000 2.343 236 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 236 V C 2.589 178.605 176.094 -0.129 0.000 1.051 236 V CA 1.854 64.102 62.300 -0.087 0.000 1.036 236 V CB -0.642 31.163 31.823 -0.030 0.000 0.654 236 V HN 0.458 nan 8.190 nan 0.000 0.451 237 E N 0.608 120.748 120.200 -0.099 0.000 2.051 237 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 237 E C 2.289 178.814 176.600 -0.126 0.000 0.991 237 E CA 1.506 57.849 56.400 -0.095 0.000 0.799 237 E CB -0.076 29.589 29.700 -0.058 0.000 0.748 237 E HN 0.567 nan 8.360 nan 0.000 0.449 238 K N 0.080 120.408 120.400 -0.120 0.000 2.097 238 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 238 K C 2.442 178.919 176.600 -0.205 0.000 1.050 238 K CA 0.838 57.051 56.287 -0.124 0.000 0.938 238 K CB -0.091 32.357 32.500 -0.086 0.000 0.718 238 K HN 0.133 nan 8.250 nan 0.000 0.442 239 L N 0.459 121.509 121.223 -0.287 0.000 2.046 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 239 L C 2.587 178.866 176.870 -0.986 0.000 1.077 239 L CA 1.142 55.651 54.840 -0.551 0.000 0.747 239 L CB -0.600 41.157 42.059 -0.502 0.000 0.896 239 L HN 0.189 nan 8.230 nan 0.000 0.432 240 A N 0.452 122.862 122.820 -0.683 0.000 1.883 240 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 240 A C 2.416 179.844 177.584 -0.259 0.000 1.186 240 A CA 1.937 53.693 52.037 -0.467 0.000 0.624 240 A CB -1.403 17.475 19.000 -0.204 0.000 0.822 240 A HN 0.454 nan 8.150 nan 0.000 0.444 241 G N -0.180 108.503 108.800 -0.196 0.000 2.446 241 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 241 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 241 G C 1.502 176.359 174.900 -0.071 0.000 1.168 241 G CA 1.296 46.336 45.100 -0.100 0.000 0.771 241 G HN 0.540 nan 8.290 nan 0.000 0.551 242 L N -0.049 121.102 121.223 -0.121 0.000 2.012 242 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 242 L C 2.577 179.518 176.870 0.117 0.000 1.073 242 L CA 1.691 56.516 54.840 -0.026 0.000 0.748 242 L CB -0.712 41.325 42.059 -0.036 0.000 0.891 242 L HN 0.172 nan 8.230 nan 0.000 0.431 243 F N 0.509 120.449 119.950 -0.017 0.000 2.095 243 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 243 F C 2.532 178.322 175.800 -0.017 0.000 1.104 243 F CA 1.407 59.394 58.000 -0.022 0.000 1.232 243 F CB -1.389 37.595 39.000 -0.027 0.000 0.987 243 F HN 0.253 nan 8.300 nan 0.000 0.475 244 E N 0.058 120.356 120.200 0.163 0.000 2.058 244 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 244 E C 0.923 177.570 176.600 0.078 0.000 0.997 244 E CA 1.050 57.502 56.400 0.087 0.000 0.801 244 E CB -0.203 29.524 29.700 0.046 0.000 0.746 244 E HN 0.472 nan 8.360 nan 0.000 0.450 248 Q N -0.160 119.600 119.800 -0.067 0.000 2.317 248 Q HA 0.239 4.579 4.340 -0.000 0.000 0.220 248 Q C -0.469 175.273 176.000 -0.430 0.000 0.873 248 Q CA 0.215 55.886 55.803 -0.220 0.000 0.936 248 Q CB 0.689 29.282 28.738 -0.242 0.000 1.105 248 Q HN 0.707 nan 8.270 nan 0.000 0.520 249 H N 0.086 119.151 119.070 -0.007 0.000 2.821 249 H HA 0.251 4.807 4.556 -0.000 0.000 0.373 249 H C -0.834 174.487 175.328 -0.011 0.000 1.165 249 H CA -0.697 55.345 56.048 -0.010 0.000 1.154 249 H CB 1.658 31.409 29.762 -0.019 0.000 1.765 249 H HN 0.024 nan 8.280 nan 0.000 0.549 250 D N 1.123 121.598 120.400 0.125 0.000 2.358 250 D HA -0.049 4.591 4.640 -0.000 0.000 0.244 250 D C 1.530 177.863 176.300 0.055 0.000 1.163 250 D CA -0.458 53.591 54.000 0.081 0.000 0.945 250 D CB 1.847 42.701 40.800 0.089 0.000 1.152 250 D HN 0.277 nan 8.370 nan 0.000 0.451 251 L N 0.760 121.998 121.223 0.026 0.000 2.042 251 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 251 L C -0.063 176.644 176.870 -0.272 0.000 1.076 251 L CA 1.849 56.628 54.840 -0.102 0.000 0.749 251 L CB -0.250 41.794 42.059 -0.024 0.000 0.893 251 L HN 0.345 nan 8.230 nan 0.000 0.432 252 Y N -0.903 119.414 120.300 0.029 0.000 2.462 252 Y HA 0.591 5.141 4.550 -0.000 0.000 0.346 252 Y C 0.161 176.079 175.900 0.030 0.000 0.976 252 Y CA -0.966 57.147 58.100 0.021 0.000 1.044 252 Y CB 1.580 40.051 38.460 0.018 0.000 1.230 252 Y HN 0.014 nan 8.280 nan 0.000 0.455 253 E N 0.000 120.300 120.200 0.167 0.000 2.725 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E CA 0.000 56.468 56.400 0.114 0.000 0.976 253 E CB 0.000 29.760 29.700 0.100 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440