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 1hrt_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.162 176.117 0.074 0.000 1.063 16 I CA 0.000 61.347 61.300 0.079 0.000 1.566 16 I CB 0.000 38.035 38.000 0.059 0.000 1.214 17 V N 6.747 126.713 119.914 0.087 0.000 2.405 17 V HA 0.330 4.428 4.120 -0.037 0.000 0.264 17 V C 0.557 176.700 176.094 0.081 0.000 1.048 17 V CA -0.319 62.028 62.300 0.079 0.000 0.966 17 V CB 0.333 32.205 31.823 0.082 0.000 1.015 17 V HN 0.842 nan 8.190 nan 0.000 0.477 18 E N 2.559 122.797 120.200 0.063 0.000 2.246 18 E HA -0.187 4.141 4.350 -0.037 0.000 0.211 18 E C 0.786 177.426 176.600 0.067 0.000 1.278 18 E CA 0.446 56.880 56.400 0.057 0.000 0.694 18 E CB -0.975 28.759 29.700 0.058 0.000 1.166 18 E HN 0.968 nan 8.360 nan 0.000 0.370 19 G N 0.710 109.543 108.800 0.056 0.000 3.134 19 G HA2 0.593 4.530 3.960 -0.037 0.000 0.158 19 G HA3 0.593 4.530 3.960 -0.037 0.000 0.158 19 G C -0.275 174.645 174.900 0.033 0.000 1.334 19 G CA 0.200 45.331 45.100 0.052 0.000 1.001 19 G HN 0.214 nan 8.290 nan 0.000 0.600 20 Q N 0.349 120.159 119.800 0.017 0.000 2.503 20 Q HA 0.184 4.502 4.340 -0.037 0.000 0.268 20 Q C -2.135 173.860 176.000 -0.008 0.000 0.982 20 Q CA -0.709 55.099 55.803 0.010 0.000 0.907 20 Q CB 0.979 29.727 28.738 0.016 0.000 1.467 20 Q HN 0.397 nan 8.270 nan 0.000 0.394 21 D N 1.804 122.200 120.400 -0.005 0.000 2.648 21 D HA 0.282 4.900 4.640 -0.037 0.000 0.229 21 D C -0.153 176.147 176.300 -0.000 0.000 1.119 21 D CA 1.121 55.114 54.000 -0.011 0.000 0.850 21 D CB 0.586 41.395 40.800 0.015 0.000 1.169 21 D HN 0.650 nan 8.370 nan 0.000 0.489 22 A N 3.054 125.865 122.820 -0.014 0.000 2.340 22 A HA 0.318 4.616 4.320 -0.037 0.000 0.268 22 A C 0.389 178.025 177.584 0.086 0.000 1.100 22 A CA -0.612 51.422 52.037 -0.005 0.000 0.803 22 A CB 0.428 19.383 19.000 -0.076 0.000 1.043 22 A HN 0.564 nan 8.150 nan 0.000 0.488 23 E N 0.257 120.463 120.200 0.011 0.000 2.371 23 E HA 0.313 4.640 4.350 -0.037 0.000 0.257 23 E C -0.222 176.337 176.600 -0.067 0.000 1.134 23 E CA -0.540 55.849 56.400 -0.018 0.000 0.919 23 E CB 0.938 30.608 29.700 -0.050 0.000 1.025 23 E HN 0.402 nan 8.360 nan 0.000 0.438 24 V N 1.476 121.290 119.914 -0.167 0.000 2.715 24 V HA 0.284 4.381 4.120 -0.037 0.000 0.299 24 V C 1.239 177.276 176.094 -0.095 0.000 1.054 24 V CA 1.651 63.820 62.300 -0.217 0.000 1.077 24 V CB 0.575 32.194 31.823 -0.339 0.000 0.972 24 V HN 0.933 nan 8.190 nan 0.000 0.484 25 G N 4.260 113.024 108.800 -0.061 0.000 2.189 25 G HA2 -0.321 3.616 3.960 -0.037 0.000 0.267 25 G HA3 -0.321 3.616 3.960 -0.037 0.000 0.267 25 G C 0.851 175.599 174.900 -0.254 0.000 0.975 25 G CA 0.733 45.769 45.100 -0.105 0.000 0.644 25 G HN 0.971 nan 8.290 nan 0.000 0.537 26 L N -0.192 120.888 121.223 -0.238 0.000 2.275 26 L HA 0.416 4.733 4.340 -0.037 0.000 0.215 26 L C 1.262 177.820 176.870 -0.520 0.000 1.119 26 L CA 1.798 56.450 54.840 -0.314 0.000 0.790 26 L CB 0.209 42.147 42.059 -0.203 0.000 0.919 26 L HN 0.245 nan 8.230 nan 0.000 0.443 27 S N -1.187 114.202 115.700 -0.519 0.000 2.440 27 S HA 0.304 4.751 4.470 -0.037 0.000 0.142 27 S C -1.871 172.258 174.600 -0.785 0.000 1.578 27 S CA -0.850 56.865 58.200 -0.809 0.000 1.260 27 S CB 0.749 63.680 63.200 -0.450 0.000 1.407 27 S HN -0.017 nan 8.310 nan 0.000 0.392 28 P HA -0.105 nan 4.420 nan 0.000 0.217 28 P C 0.797 177.975 177.300 -0.203 0.000 1.151 28 P CA 1.287 64.119 63.100 -0.446 0.000 0.849 28 P CB -0.037 31.422 31.700 -0.402 0.000 0.787 29 W N -1.138 120.203 121.300 0.069 0.000 3.256 29 W HA 0.322 4.960 4.660 -0.037 0.000 0.269 29 W C 0.320 176.895 176.519 0.093 0.000 1.310 29 W CA -0.464 56.932 57.345 0.084 0.000 1.673 29 W CB -1.602 27.902 29.460 0.074 0.000 1.115 29 W HN -0.108 nan 8.180 nan 0.000 0.686 30 Q N 2.312 122.231 119.800 0.199 0.000 2.389 30 Q HA 0.350 4.667 4.340 -0.037 0.000 0.244 30 Q C -0.585 175.575 176.000 0.267 0.000 1.056 30 Q CA -0.129 55.803 55.803 0.215 0.000 0.908 30 Q CB 0.669 29.422 28.738 0.026 0.000 1.273 30 Q HN 0.117 nan 8.270 nan 0.000 0.471 31 V N 4.474 124.569 119.914 0.303 0.000 3.262 31 V HA 0.487 4.585 4.120 -0.037 0.000 0.313 31 V C 0.077 176.407 176.094 0.394 0.000 1.070 31 V CA -0.783 61.700 62.300 0.304 0.000 1.049 31 V CB 1.661 33.630 31.823 0.244 0.000 1.157 31 V HN 0.964 nan 8.190 nan 0.000 0.454 32 M N 2.285 122.066 119.600 0.301 0.000 2.151 32 M HA 0.552 5.009 4.480 -0.037 0.000 0.290 32 M C -2.043 174.379 176.300 0.203 0.000 0.965 32 M CA -0.542 54.918 55.300 0.267 0.000 0.930 32 M CB 1.406 34.013 32.600 0.012 0.000 1.560 32 M HN 0.400 nan 8.290 nan 0.000 0.438 33 L N 5.402 126.746 121.223 0.203 0.000 2.325 33 L HA 0.376 4.694 4.340 -0.037 0.000 0.284 33 L C -1.154 175.822 176.870 0.176 0.000 1.089 33 L CA 0.416 55.356 54.840 0.168 0.000 0.836 33 L CB 0.523 42.662 42.059 0.133 0.000 1.184 33 L HN 0.655 nan 8.230 nan 0.000 0.444 34 F N 4.750 124.706 119.950 0.009 0.000 2.332 34 F HA 0.421 4.926 4.527 -0.036 0.000 0.368 34 F C 0.943 176.734 175.800 -0.014 0.000 1.110 34 F CA -0.460 57.529 58.000 -0.018 0.000 1.087 34 F CB 0.244 39.216 39.000 -0.047 0.000 1.235 34 F HN 0.488 nan 8.300 nan 0.000 0.470 35 R N 1.896 122.121 120.500 -0.459 0.000 3.452 35 R HA 0.130 4.448 4.340 -0.037 0.000 0.215 35 R C -0.104 175.876 176.300 -0.534 0.000 0.961 35 R CA 0.116 55.999 56.100 -0.360 0.000 1.139 35 R CB 0.106 30.238 30.300 -0.280 0.000 0.783 35 R HN 0.582 nan 8.270 nan 0.000 0.455 36 S N 2.019 117.632 115.700 -0.146 0.000 2.423 36 S HA 0.139 4.587 4.470 -0.037 0.000 0.302 36 S C -2.038 172.510 174.600 -0.087 0.000 1.143 36 S CA -0.962 57.185 58.200 -0.089 0.000 1.080 36 S CB 0.494 63.678 63.200 -0.027 0.000 1.081 36 S HN 0.352 nan 8.310 nan 0.000 0.522 37 P HA -0.043 nan 4.420 nan 0.000 0.257 37 P C -0.183 176.995 177.300 -0.203 0.000 1.153 37 P CA 0.065 63.095 63.100 -0.117 0.000 0.762 37 P CB 0.152 31.790 31.700 -0.103 0.000 0.743 38 Q N 2.584 122.305 119.800 -0.133 0.000 2.282 38 Q HA 0.111 4.429 4.340 -0.037 0.000 0.276 38 Q C -0.369 175.526 176.000 -0.175 0.000 1.198 38 Q CA 0.177 55.907 55.803 -0.122 0.000 0.943 38 Q CB -0.293 28.472 28.738 0.044 0.000 1.275 38 Q HN 0.559 nan 8.270 nan 0.000 0.424 39 E N 1.729 121.686 120.200 -0.405 0.000 2.401 39 E HA 0.285 4.613 4.350 -0.037 0.000 0.283 39 E C -1.261 175.176 176.600 -0.272 0.000 1.053 39 E CA -1.245 55.025 56.400 -0.216 0.000 0.842 39 E CB 0.365 29.985 29.700 -0.133 0.000 1.222 39 E HN 0.397 nan 8.360 nan 0.000 0.429 40 L N 2.166 123.357 121.223 -0.054 0.000 2.313 40 L HA 0.380 4.697 4.340 -0.037 0.000 0.282 40 L C -0.331 176.552 176.870 0.021 0.000 1.092 40 L CA -0.428 54.429 54.840 0.028 0.000 0.831 40 L CB 0.681 42.780 42.059 0.067 0.000 1.159 40 L HN 0.902 nan 8.230 nan 0.000 0.442 41 L N 3.940 125.175 121.223 0.020 0.000 2.168 41 L HA 0.330 4.648 4.340 -0.037 0.000 0.203 41 L C 0.508 177.439 176.870 0.102 0.000 1.078 41 L CA 1.233 56.095 54.840 0.037 0.000 0.780 41 L CB 0.366 42.421 42.059 -0.007 0.000 0.939 41 L HN 0.933 nan 8.230 nan 0.000 0.451 42 c N -3.461 115.224 118.600 0.142 0.000 3.233 42 c HA 0.632 5.179 4.570 -0.037 0.000 0.358 42 c C 0.203 174.439 174.090 0.243 0.000 1.461 42 c CA -0.918 55.522 56.329 0.185 0.000 1.180 42 c CB 0.623 43.227 42.510 0.157 0.000 1.604 42 c HN 0.363 nan 8.230 nan 0.000 0.437 43 G N -0.320 108.630 108.800 0.249 0.000 2.537 43 G HA2 0.955 4.892 3.960 -0.037 0.000 0.323 43 G HA3 0.955 4.892 3.960 -0.037 0.000 0.323 43 G C -0.894 174.136 174.900 0.218 0.000 1.207 43 G CA 0.302 45.573 45.100 0.285 0.000 0.976 43 G HN 1.709 nan 8.290 nan 0.000 0.487 44 A N -0.673 122.285 122.820 0.230 0.000 2.564 44 A HA 0.840 5.138 4.320 -0.037 0.000 0.291 44 A C -0.571 177.151 177.584 0.230 0.000 1.102 44 A CA -0.252 51.907 52.037 0.204 0.000 0.660 44 A CB 1.195 20.309 19.000 0.189 0.000 1.283 44 A HN 1.279 nan 8.150 nan 0.000 0.430 45 S N -0.664 115.167 115.700 0.218 0.000 2.689 45 S HA 0.804 5.252 4.470 -0.037 0.000 0.306 45 S C -1.392 173.348 174.600 0.234 0.000 1.104 45 S CA -0.522 57.821 58.200 0.239 0.000 0.973 45 S CB 1.266 64.574 63.200 0.179 0.000 1.121 45 S HN 1.325 nan 8.310 nan 0.000 0.523 46 L N 5.300 126.680 121.223 0.261 0.000 2.406 46 L HA 0.485 4.803 4.340 -0.037 0.000 0.270 46 L C -0.053 176.935 176.870 0.196 0.000 0.982 46 L CA -0.533 54.445 54.840 0.231 0.000 0.843 46 L CB 1.087 43.282 42.059 0.228 0.000 1.225 46 L HN 0.995 nan 8.230 nan 0.000 0.412 47 I N 1.189 121.863 120.570 0.173 0.000 2.681 47 I HA 0.123 4.270 4.170 -0.037 0.000 0.247 47 I C 1.507 177.705 176.117 0.135 0.000 1.091 47 I CA 0.310 61.683 61.300 0.120 0.000 1.442 47 I CB 0.254 38.304 38.000 0.083 0.000 1.219 47 I HN 0.566 nan 8.210 nan 0.000 0.451 48 S N 1.090 116.931 115.700 0.235 0.000 2.118 48 S HA -0.018 4.429 4.470 -0.037 0.000 0.175 48 S C 0.996 175.676 174.600 0.133 0.000 1.365 48 S CA 0.982 59.324 58.200 0.237 0.000 1.837 48 S CB 0.004 63.475 63.200 0.452 0.000 0.537 48 S HN 0.782 nan 8.310 nan 0.000 0.374 49 D N -1.284 119.175 120.400 0.099 0.000 2.475 49 D HA 0.052 4.670 4.640 -0.037 0.000 0.306 49 D C 0.693 176.995 176.300 0.003 0.000 1.304 49 D CA -0.111 53.919 54.000 0.049 0.000 0.862 49 D CB -0.071 40.749 40.800 0.033 0.000 1.306 49 D HN 0.563 nan 8.370 nan 0.000 0.494 50 R N -0.848 119.623 120.500 -0.049 0.000 2.538 50 R HA 0.324 4.642 4.340 -0.037 0.000 0.372 50 R C -0.853 175.226 176.300 -0.368 0.000 0.950 50 R CA -0.613 55.355 56.100 -0.220 0.000 1.168 50 R CB -0.172 29.939 30.300 -0.316 0.000 1.542 50 R HN -0.080 nan 8.270 nan 0.000 0.536 51 W N 0.633 121.967 121.300 0.058 0.000 2.736 51 W HA 0.668 5.306 4.660 -0.037 0.000 0.355 51 W C -0.580 175.990 176.519 0.084 0.000 1.102 51 W CA -0.815 56.572 57.345 0.069 0.000 1.164 51 W CB 2.051 31.542 29.460 0.052 0.000 1.422 51 W HN -0.315 nan 8.180 nan 0.000 0.572 52 V N 2.779 122.964 119.914 0.452 0.000 3.049 52 V HA 0.493 4.591 4.120 -0.037 0.000 0.309 52 V C -1.206 175.054 176.094 0.276 0.000 1.148 52 V CA -1.227 61.250 62.300 0.296 0.000 0.990 52 V CB 2.288 34.249 31.823 0.230 0.000 1.039 52 V HN 0.428 nan 8.190 nan 0.000 0.430 53 L N 2.493 123.846 121.223 0.217 0.000 2.406 53 L HA 0.744 5.062 4.340 -0.037 0.000 0.272 53 L C -0.536 176.435 176.870 0.168 0.000 0.980 53 L CA 0.262 55.213 54.840 0.186 0.000 0.831 53 L CB 2.011 44.163 42.059 0.155 0.000 1.253 53 L HN 0.867 nan 8.230 nan 0.000 0.406 54 T N 2.623 117.266 114.554 0.148 0.000 2.742 54 T HA 0.780 5.108 4.350 -0.037 0.000 0.282 54 T C -1.040 173.683 174.700 0.039 0.000 1.025 54 T CA -0.198 61.963 62.100 0.101 0.000 1.020 54 T CB 1.806 70.731 68.868 0.095 0.000 1.317 54 T HN 0.661 nan 8.240 nan 0.000 0.538 55 A N 0.853 123.639 122.820 -0.056 0.000 2.271 55 A HA 0.740 5.037 4.320 -0.037 0.000 0.317 55 A C 1.337 178.719 177.584 -0.336 0.000 1.245 55 A CA 0.134 52.049 52.037 -0.203 0.000 0.857 55 A CB 0.371 19.183 19.000 -0.314 0.000 1.175 55 A HN 1.200 nan 8.150 nan 0.000 0.512 56 A N 2.451 125.058 122.820 -0.354 0.000 1.901 56 A HA -0.340 3.958 4.320 -0.037 0.000 0.227 56 A C 1.952 179.266 177.584 -0.450 0.000 1.551 56 A CA 2.611 54.336 52.037 -0.520 0.000 0.769 56 A CB -1.998 16.370 19.000 -1.053 0.000 0.845 56 A HN 1.487 nan 8.150 nan 0.000 0.481 57 H N -1.333 117.512 119.070 -0.375 0.000 2.505 57 H HA -0.239 4.295 4.556 -0.037 0.000 0.295 57 H C 1.966 177.280 175.328 -0.022 0.000 1.121 57 H CA 1.469 57.480 56.048 -0.062 0.000 1.217 57 H CB -1.048 28.796 29.762 0.137 0.000 1.357 57 H HN 0.480 nan 8.280 nan 0.000 0.533 58 c N 1.108 119.735 118.600 0.045 0.000 2.448 58 c HA 0.083 4.631 4.570 -0.037 0.000 0.280 58 c C 0.889 175.009 174.090 0.050 0.000 1.398 58 c CA -0.342 56.055 56.329 0.113 0.000 1.774 58 c CB -0.782 41.757 42.510 0.048 0.000 1.888 58 c HN 0.321 nan 8.230 nan 0.000 0.519 59 L N 0.073 121.297 121.223 0.002 0.000 2.334 59 L HA 0.432 4.749 4.340 -0.037 0.000 0.270 59 L C 0.472 177.341 176.870 -0.003 0.000 1.018 59 L CA 0.016 54.856 54.840 -0.000 0.000 0.811 59 L CB -0.259 41.799 42.059 -0.003 0.000 1.271 59 L HN -0.048 nan 8.230 nan 0.000 0.443 60 T N -0.414 114.136 114.554 -0.006 0.000 2.899 60 T HA 0.322 4.650 4.350 -0.037 0.000 0.284 60 T C 1.674 176.372 174.700 -0.003 0.000 1.004 60 T CA -0.631 61.466 62.100 -0.006 0.000 1.043 60 T CB 1.800 70.663 68.868 -0.009 0.000 1.013 60 T HN 0.306 nan 8.240 nan 0.000 0.518 61 V N 1.359 121.269 119.914 -0.008 0.000 2.380 61 V HA -0.199 3.898 4.120 -0.037 0.000 0.251 61 V C 2.447 178.541 176.094 -0.000 0.000 1.063 61 V CA 1.957 64.253 62.300 -0.006 0.000 1.055 61 V CB -0.438 31.374 31.823 -0.018 0.000 0.657 61 V HN 0.959 nan 8.190 nan 0.000 0.455 62 D N -0.399 119.998 120.400 -0.005 0.000 2.263 62 D HA -0.154 4.464 4.640 -0.037 0.000 0.208 62 D C 1.315 177.612 176.300 -0.005 0.000 0.971 62 D CA 1.265 55.262 54.000 -0.005 0.000 0.867 62 D CB 0.070 40.865 40.800 -0.008 0.000 0.929 62 D HN 0.553 nan 8.370 nan 0.000 0.492 63 D N -0.069 120.327 120.400 -0.007 0.000 2.379 63 D HA 0.102 4.720 4.640 -0.037 0.000 0.208 63 D C 0.766 177.057 176.300 -0.015 0.000 1.065 63 D CA 0.048 54.038 54.000 -0.017 0.000 0.848 63 D CB 0.966 41.750 40.800 -0.026 0.000 0.949 63 D HN 0.318 nan 8.370 nan 0.000 0.509 64 L N -1.778 119.451 121.223 0.010 0.000 2.445 64 L HA 0.559 4.877 4.340 -0.037 0.000 0.262 64 L C -1.609 175.309 176.870 0.079 0.000 0.974 64 L CA -1.056 53.804 54.840 0.034 0.000 0.822 64 L CB 2.050 44.124 42.059 0.025 0.000 1.339 64 L HN -0.336 nan 8.230 nan 0.000 0.409 65 L N 3.097 124.411 121.223 0.153 0.000 2.334 65 L HA 0.768 5.085 4.340 -0.037 0.000 0.276 65 L C -0.369 176.601 176.870 0.166 0.000 1.014 65 L CA -1.154 53.779 54.840 0.154 0.000 0.815 65 L CB 2.041 44.200 42.059 0.166 0.000 1.268 65 L HN 0.447 nan 8.230 nan 0.000 0.428 66 V N 2.301 122.277 119.914 0.104 0.000 2.617 66 V HA 0.568 4.666 4.120 -0.037 0.000 0.298 66 V C -0.070 176.061 176.094 0.061 0.000 1.048 66 V CA -0.649 61.713 62.300 0.103 0.000 0.964 66 V CB 1.677 33.562 31.823 0.104 0.000 1.004 66 V HN 0.724 nan 8.190 nan 0.000 0.466 67 R N 4.407 124.946 120.500 0.065 0.000 2.574 67 R HA 0.688 5.005 4.340 -0.037 0.000 0.288 67 R C -1.545 174.814 176.300 0.097 0.000 1.004 67 R CA -0.650 55.468 56.100 0.030 0.000 0.895 67 R CB 2.299 32.563 30.300 -0.061 0.000 1.191 67 R HN 0.552 nan 8.270 nan 0.000 0.444 68 I N -0.029 120.604 120.570 0.105 0.000 2.740 68 I HA 0.420 4.568 4.170 -0.037 0.000 0.303 68 I C 0.791 176.994 176.117 0.142 0.000 1.044 68 I CA -0.995 60.391 61.300 0.144 0.000 1.064 68 I CB 2.018 40.097 38.000 0.132 0.000 1.249 68 I HN 0.851 nan 8.210 nan 0.000 0.433 69 G N 3.268 112.163 108.800 0.159 0.000 2.370 69 G HA2 -0.274 3.664 3.960 -0.037 0.000 0.293 69 G HA3 -0.274 3.664 3.960 -0.037 0.000 0.293 69 G C -0.423 174.542 174.900 0.107 0.000 0.992 69 G CA 0.287 45.477 45.100 0.151 0.000 1.247 69 G HN 0.795 nan 8.290 nan 0.000 0.505 70 K N -0.818 119.690 120.400 0.180 0.000 2.371 70 K HA 0.715 5.013 4.320 -0.037 0.000 0.251 70 K C 0.544 177.398 176.600 0.423 0.000 0.934 70 K CA -0.940 55.472 56.287 0.208 0.000 0.798 70 K CB 1.369 33.943 32.500 0.124 0.000 1.204 70 K HN 0.297 nan 8.250 nan 0.000 0.427 71 H N 0.477 119.678 119.070 0.218 0.000 2.143 71 H HA 0.412 4.946 4.556 -0.037 0.000 0.238 71 H C -0.205 175.354 175.328 0.386 0.000 0.914 71 H CA 0.438 56.640 56.048 0.257 0.000 1.154 71 H CB 0.444 30.225 29.762 0.032 0.000 1.359 71 H HN 0.486 nan 8.280 nan 0.000 0.493 72 S N 0.985 116.767 115.700 0.138 0.000 2.573 72 S HA 0.068 4.515 4.470 -0.037 0.000 0.277 72 S C 1.405 175.933 174.600 -0.119 0.000 1.346 72 S CA 0.013 58.222 58.200 0.016 0.000 1.034 72 S CB 0.885 64.089 63.200 0.006 0.000 0.879 72 S HN 0.490 nan 8.310 nan 0.000 0.528 73 R N 0.872 121.269 120.500 -0.171 0.000 2.057 73 R HA -0.065 4.252 4.340 -0.037 0.000 0.224 73 R C 2.232 178.329 176.300 -0.339 0.000 1.136 73 R CA 1.905 57.696 56.100 -0.516 0.000 0.968 73 R CB -0.839 29.350 30.300 -0.186 0.000 0.863 73 R HN 0.843 nan 8.270 nan 0.000 0.433 74 T N -1.189 113.275 114.554 -0.150 0.000 2.901 74 T HA 0.141 4.469 4.350 -0.037 0.000 0.252 74 T C 1.162 175.823 174.700 -0.064 0.000 1.035 74 T CA -0.199 61.851 62.100 -0.083 0.000 1.142 74 T CB -0.215 68.635 68.868 -0.029 0.000 0.869 74 T HN 0.062 nan 8.240 nan 0.000 0.442 75 R N 1.570 122.044 120.500 -0.044 0.000 2.583 75 R HA 0.102 4.420 4.340 -0.037 0.000 0.274 75 R C 0.180 176.482 176.300 0.003 0.000 0.998 75 R CA -0.059 56.031 56.100 -0.017 0.000 1.081 75 R CB 0.101 30.389 30.300 -0.020 0.000 0.940 75 R HN 0.490 nan 8.270 nan 0.000 0.413 76 Y N 3.034 123.272 120.300 -0.104 0.000 2.488 76 Y HA 0.144 4.672 4.550 -0.037 0.000 0.385 76 Y C 1.407 177.253 175.900 -0.091 0.000 1.371 76 Y CA -0.316 57.709 58.100 -0.124 0.000 1.712 76 Y CB 0.433 38.821 38.460 -0.120 0.000 1.715 76 Y HN 0.689 nan 8.280 nan 0.000 0.607 77 R N -1.068 118.826 120.500 -1.010 0.000 4.061 77 R HA 0.205 4.523 4.340 -0.037 0.000 0.064 77 R C 1.259 177.389 176.300 -0.285 0.000 0.748 77 R CA -0.083 55.562 56.100 -0.759 0.000 2.017 77 R CB -0.087 29.897 30.300 -0.526 0.000 1.493 77 R HN 0.407 nan 8.270 nan 0.000 0.437 78 K N 1.173 121.450 120.400 -0.204 0.000 2.186 78 K HA 0.131 4.428 4.320 -0.037 0.000 0.202 78 K C 1.879 178.466 176.600 -0.022 0.000 1.052 78 K CA 1.227 57.465 56.287 -0.082 0.000 0.965 78 K CB 0.457 32.923 32.500 -0.057 0.000 0.746 78 K HN 0.073 nan 8.250 nan 0.000 0.457 79 V N 2.040 121.913 119.914 -0.069 0.000 2.278 79 V HA -0.161 3.936 4.120 -0.037 0.000 0.238 79 V C 1.282 177.398 176.094 0.038 0.000 1.039 79 V CA 1.139 63.410 62.300 -0.048 0.000 1.017 79 V CB -0.353 31.307 31.823 -0.271 0.000 0.657 79 V HN 0.431 nan 8.190 nan 0.000 0.462 80 E N 0.786 120.984 120.200 -0.004 0.000 2.376 80 E HA 0.401 4.728 4.350 -0.037 0.000 0.254 80 E C -0.833 175.819 176.600 0.086 0.000 1.213 80 E CA -0.633 55.799 56.400 0.055 0.000 0.945 80 E CB 0.643 30.372 29.700 0.049 0.000 1.057 80 E HN 0.179 nan 8.360 nan 0.000 0.479 81 K N 0.845 121.298 120.400 0.088 0.000 2.565 81 K HA 0.360 4.657 4.320 -0.037 0.000 0.249 81 K C -1.469 175.164 176.600 0.055 0.000 0.958 81 K CA -0.267 56.068 56.287 0.080 0.000 0.806 81 K CB 1.500 34.042 32.500 0.070 0.000 1.194 81 K HN 0.439 nan 8.250 nan 0.000 0.434 82 I N 1.568 122.159 120.570 0.035 0.000 2.365 82 I HA 0.358 4.506 4.170 -0.037 0.000 0.291 82 I C -0.185 175.934 176.117 0.005 0.000 1.004 82 I CA -0.053 61.241 61.300 -0.009 0.000 1.311 82 I CB 1.757 39.706 38.000 -0.085 0.000 1.401 82 I HN 0.364 nan 8.210 nan 0.000 0.491 83 S N 6.548 122.257 115.700 0.014 0.000 2.521 83 S HA 0.639 5.086 4.470 -0.037 0.000 0.295 83 S C -0.417 174.193 174.600 0.016 0.000 1.098 83 S CA -0.824 57.384 58.200 0.014 0.000 0.999 83 S CB 1.549 64.761 63.200 0.020 0.000 1.034 83 S HN 0.441 nan 8.310 nan 0.000 0.483 84 M N 3.179 122.782 119.600 0.004 0.000 2.188 84 M HA 0.360 4.818 4.480 -0.037 0.000 0.357 84 M C -0.828 175.469 176.300 -0.004 0.000 1.204 84 M CA -0.740 54.562 55.300 0.004 0.000 1.095 84 M CB 0.527 33.125 32.600 -0.003 0.000 1.604 84 M HN 0.353 nan 8.290 nan 0.000 0.464 85 L N 1.822 123.046 121.223 0.002 0.000 2.475 85 L HA 0.149 4.467 4.340 -0.037 0.000 0.253 85 L C 0.833 177.685 176.870 -0.031 0.000 1.198 85 L CA 0.914 55.749 54.840 -0.008 0.000 0.814 85 L CB 0.328 42.397 42.059 0.016 0.000 1.134 85 L HN 0.737 nan 8.230 nan 0.000 0.478 86 D N -1.552 118.817 120.400 -0.052 0.000 2.680 86 D HA 0.090 4.708 4.640 -0.037 0.000 0.295 86 D C -0.068 176.181 176.300 -0.085 0.000 1.097 86 D CA 0.611 54.572 54.000 -0.066 0.000 0.952 86 D CB 0.830 41.582 40.800 -0.081 0.000 1.491 86 D HN 0.124 nan 8.370 nan 0.000 0.486 87 K N 0.246 120.580 120.400 -0.110 0.000 2.350 87 K HA 0.573 4.870 4.320 -0.037 0.000 0.241 87 K C -0.660 175.839 176.600 -0.169 0.000 0.994 87 K CA -0.730 55.420 56.287 -0.229 0.000 0.839 87 K CB 2.272 34.490 32.500 -0.471 0.000 1.244 87 K HN 0.077 nan 8.250 nan 0.000 0.443 88 I N 2.725 123.133 120.570 -0.269 0.000 2.563 88 I HA 0.192 4.340 4.170 -0.037 0.000 0.281 88 I C -1.370 174.688 176.117 -0.100 0.000 1.110 88 I CA -0.703 60.543 61.300 -0.090 0.000 1.073 88 I CB 1.042 39.034 38.000 -0.014 0.000 1.215 88 I HN 0.400 nan 8.210 nan 0.000 0.460 89 Y N 6.124 126.551 120.300 0.211 0.000 2.330 89 Y HA 0.606 5.133 4.550 -0.038 0.000 0.336 89 Y C 0.306 176.397 175.900 0.319 0.000 1.036 89 Y CA -0.510 57.753 58.100 0.271 0.000 1.125 89 Y CB 1.424 40.041 38.460 0.262 0.000 1.194 89 Y HN 0.321 nan 8.280 nan 0.000 0.469 90 I N 1.931 122.755 120.570 0.423 0.000 2.910 90 I HA 0.235 4.382 4.170 -0.037 0.000 0.310 90 I C -0.228 175.950 176.117 0.101 0.000 1.043 90 I CA -1.213 60.226 61.300 0.231 0.000 1.053 90 I CB 1.703 39.780 38.000 0.128 0.000 1.242 90 I HN 0.567 nan 8.210 nan 0.000 0.452 91 H N 5.743 124.634 119.070 -0.298 0.000 2.742 91 H HA 0.146 4.679 4.556 -0.038 0.000 0.302 91 H C -1.764 173.367 175.328 -0.328 0.000 1.069 91 H CA -1.455 54.118 56.048 -0.792 0.000 1.446 91 H CB 1.550 30.802 29.762 -0.850 0.000 1.462 91 H HN 0.261 nan 8.280 nan 0.000 0.499 92 P HA -0.214 nan 4.420 nan 0.000 0.220 92 P C 0.092 177.324 177.300 -0.114 0.000 1.149 92 P CA 1.505 64.426 63.100 -0.299 0.000 0.829 92 P CB 0.174 31.639 31.700 -0.392 0.000 0.772 93 R N -1.948 118.570 120.500 0.030 0.000 2.711 93 R HA 0.161 4.478 4.340 -0.037 0.000 0.350 93 R C -0.366 176.015 176.300 0.135 0.000 1.146 93 R CA -0.656 55.504 56.100 0.100 0.000 1.190 93 R CB -0.169 30.179 30.300 0.080 0.000 1.312 93 R HN 0.127 nan 8.270 nan 0.000 0.635 94 Y N 1.611 121.942 120.300 0.052 0.000 2.539 94 Y HA 0.126 4.657 4.550 -0.032 0.000 0.352 94 Y C 0.223 176.144 175.900 0.035 0.000 1.004 94 Y CA -0.461 57.664 58.100 0.041 0.000 1.278 94 Y CB 0.229 38.738 38.460 0.083 0.000 1.136 94 Y HN 0.084 nan 8.280 nan 0.000 0.528 95 N N 8.201 126.618 118.700 -0.471 0.000 3.254 95 N HA -0.030 4.688 4.740 -0.037 0.000 0.308 95 N C -0.206 174.904 175.510 -0.668 0.000 1.281 95 N CA -0.305 52.391 53.050 -0.590 0.000 1.212 95 N CB 0.004 38.306 38.487 -0.307 0.000 1.478 95 N HN 0.828 nan 8.380 nan 0.000 0.548 96 W N 2.724 123.541 121.300 -0.805 0.000 1.134 96 W HA 0.105 4.743 4.660 -0.036 0.000 0.530 96 W C 0.495 176.855 176.519 -0.264 0.000 0.570 96 W CA -0.593 56.491 57.345 -0.435 0.000 2.629 96 W CB -0.917 28.355 29.460 -0.312 0.000 0.988 96 W HN 0.284 nan 8.180 nan 0.000 0.238 97 E N 2.162 122.171 120.200 -0.318 0.000 3.582 97 E HA -0.377 3.950 4.350 -0.037 0.000 0.452 97 E C 1.283 177.693 176.600 -0.316 0.000 1.645 97 E CA 2.936 59.167 56.400 -0.283 0.000 1.465 97 E CB -1.120 28.419 29.700 -0.269 0.000 1.382 97 E HN 0.551 nan 8.360 nan 0.000 0.405 98 N N 1.883 120.389 118.700 -0.323 0.000 2.336 98 N HA 0.051 4.769 4.740 -0.037 0.000 0.189 98 N C 0.624 175.930 175.510 -0.340 0.000 1.113 98 N CA 0.196 52.993 53.050 -0.422 0.000 0.858 98 N CB 0.286 38.594 38.487 -0.298 0.000 0.970 98 N HN 0.373 nan 8.380 nan 0.000 0.471 99 L N 0.398 121.521 121.223 -0.166 0.000 3.730 99 L HA -0.164 4.153 4.340 -0.037 0.000 0.410 99 L C -0.664 176.288 176.870 0.135 0.000 1.234 99 L CA 0.318 55.212 54.840 0.089 0.000 0.911 99 L CB -2.599 39.565 42.059 0.175 0.000 1.942 99 L HN 0.369 nan 8.230 nan 0.000 0.860 100 D N 1.824 122.235 120.400 0.017 0.000 2.425 100 D HA 0.178 4.796 4.640 -0.037 0.000 0.247 100 D C 1.200 177.534 176.300 0.057 0.000 1.147 100 D CA 0.386 54.397 54.000 0.018 0.000 0.879 100 D CB 0.520 41.288 40.800 -0.054 0.000 1.179 100 D HN 0.370 nan 8.370 nan 0.000 0.456 101 R N 1.668 122.178 120.500 0.016 0.000 2.939 101 R HA -0.264 4.054 4.340 -0.037 0.000 0.255 101 R C -1.256 175.058 176.300 0.023 0.000 0.882 101 R CA 0.610 56.646 56.100 -0.106 0.000 0.658 101 R CB -1.913 28.159 30.300 -0.380 0.000 1.447 101 R HN 0.291 nan 8.270 nan 0.000 0.506 102 D N 3.170 123.628 120.400 0.097 0.000 2.518 102 D HA 0.464 5.082 4.640 -0.037 0.000 0.230 102 D C -0.170 176.086 176.300 -0.073 0.000 1.138 102 D CA -0.636 53.404 54.000 0.067 0.000 0.964 102 D CB 0.420 41.353 40.800 0.222 0.000 1.011 102 D HN 0.508 nan 8.370 nan 0.000 0.517 103 I N 1.303 121.814 120.570 -0.098 0.000 2.894 103 I HA 0.800 4.948 4.170 -0.037 0.000 0.302 103 I C -1.875 174.274 176.117 0.053 0.000 1.188 103 I CA -0.797 60.504 61.300 0.002 0.000 1.014 103 I CB 1.913 39.961 38.000 0.080 0.000 1.242 103 I HN 0.418 nan 8.210 nan 0.000 0.430 104 A N 6.875 129.810 122.820 0.190 0.000 2.577 104 A HA 0.635 4.933 4.320 -0.037 0.000 0.297 104 A C -2.150 175.633 177.584 0.332 0.000 1.060 104 A CA -0.498 51.725 52.037 0.309 0.000 0.697 104 A CB 1.482 20.565 19.000 0.137 0.000 1.281 104 A HN 0.627 nan 8.150 nan 0.000 0.402 105 L N 2.610 124.081 121.223 0.414 0.000 2.317 105 L HA 0.575 4.893 4.340 -0.037 0.000 0.281 105 L C -0.435 176.711 176.870 0.460 0.000 1.024 105 L CA -0.549 54.504 54.840 0.355 0.000 0.810 105 L CB 1.421 43.567 42.059 0.145 0.000 1.240 105 L HN 0.655 nan 8.230 nan 0.000 0.427 106 L N 2.512 123.991 121.223 0.426 0.000 2.335 106 L HA 0.621 4.938 4.340 -0.037 0.000 0.268 106 L C -0.526 176.575 176.870 0.385 0.000 1.016 106 L CA -0.954 54.078 54.840 0.319 0.000 0.805 106 L CB 1.864 44.049 42.059 0.209 0.000 1.311 106 L HN 0.434 nan 8.230 nan 0.000 0.456 107 K N 0.886 121.368 120.400 0.137 0.000 2.513 107 K HA 0.475 4.773 4.320 -0.037 0.000 0.251 107 K C -1.563 174.941 176.600 -0.160 0.000 0.939 107 K CA -0.379 55.812 56.287 -0.159 0.000 0.793 107 K CB 1.372 33.720 32.500 -0.253 0.000 1.241 107 K HN 0.444 nan 8.250 nan 0.000 0.431 108 L N 4.092 125.184 121.223 -0.219 0.000 2.367 108 L HA 0.292 4.610 4.340 -0.037 0.000 0.275 108 L C 0.602 177.388 176.870 -0.140 0.000 1.129 108 L CA -0.551 54.211 54.840 -0.130 0.000 0.839 108 L CB 0.798 42.797 42.059 -0.101 0.000 1.133 108 L HN 0.689 nan 8.230 nan 0.000 0.453 109 K N 5.359 125.708 120.400 -0.084 0.000 3.277 109 K HA 0.043 4.340 4.320 -0.037 0.000 0.291 109 K C -0.360 176.203 176.600 -0.061 0.000 0.994 109 K CA -0.061 56.184 56.287 -0.070 0.000 1.147 109 K CB -0.278 32.195 32.500 -0.044 0.000 1.185 109 K HN 0.619 nan 8.250 nan 0.000 0.422 110 R N -2.184 118.268 120.500 -0.080 0.000 4.137 110 R HA 0.050 4.367 4.340 -0.037 0.000 0.260 110 R C -3.625 172.630 176.300 -0.075 0.000 0.948 110 R CA -1.109 54.953 56.100 -0.064 0.000 0.949 110 R CB -1.241 29.037 30.300 -0.037 0.000 1.337 110 R HN -0.045 nan 8.270 nan 0.000 0.568 111 P HA 0.308 nan 4.420 nan 0.000 0.293 111 P C 0.354 177.642 177.300 -0.021 0.000 1.313 111 P CA -0.842 62.227 63.100 -0.051 0.000 0.787 111 P CB 0.480 32.155 31.700 -0.041 0.000 0.910 112 I N 0.396 120.961 120.570 -0.007 0.000 2.945 112 I HA 0.374 4.521 4.170 -0.037 0.000 0.292 112 I C -0.232 175.899 176.117 0.022 0.000 1.093 112 I CA -0.326 60.982 61.300 0.014 0.000 1.336 112 I CB 0.396 38.413 38.000 0.029 0.000 1.435 112 I HN 0.320 nan 8.210 nan 0.000 0.593 113 E N 4.091 124.307 120.200 0.028 0.000 2.174 113 E HA 0.426 4.754 4.350 -0.037 0.000 0.282 113 E C -0.596 176.029 176.600 0.042 0.000 0.992 113 E CA -0.743 55.674 56.400 0.029 0.000 0.803 113 E CB 1.808 31.521 29.700 0.022 0.000 1.090 113 E HN 0.490 nan 8.360 nan 0.000 0.396 114 L N 2.340 123.592 121.223 0.050 0.000 2.483 114 L HA 0.094 4.412 4.340 -0.037 0.000 0.275 114 L C 0.691 177.585 176.870 0.041 0.000 1.220 114 L CA 0.422 55.305 54.840 0.073 0.000 0.833 114 L CB 0.236 42.359 42.059 0.108 0.000 1.102 114 L HN 0.639 nan 8.230 nan 0.000 0.490 115 S N -1.091 114.624 115.700 0.026 0.000 2.688 115 S HA 0.265 4.713 4.470 -0.037 0.000 0.275 115 S C 0.015 174.498 174.600 -0.195 0.000 1.175 115 S CA -0.855 57.293 58.200 -0.086 0.000 0.818 115 S CB 1.441 64.592 63.200 -0.082 0.000 1.157 115 S HN 0.533 nan 8.310 nan 0.000 0.482 116 D N -0.187 119.930 120.400 -0.471 0.000 2.309 116 D HA 0.024 4.641 4.640 -0.037 0.000 0.212 116 D C 0.584 176.615 176.300 -0.448 0.000 0.968 116 D CA 1.346 55.000 54.000 -0.578 0.000 0.882 116 D CB -0.252 40.069 40.800 -0.799 0.000 0.918 116 D HN 0.570 nan 8.370 nan 0.000 0.503 117 Y N -0.567 119.698 120.300 -0.057 0.000 2.458 117 Y HA 0.350 4.878 4.550 -0.037 0.000 0.254 117 Y C 0.739 176.621 175.900 -0.030 0.000 1.120 117 Y CA -0.458 57.607 58.100 -0.058 0.000 1.282 117 Y CB 0.393 38.832 38.460 -0.035 0.000 1.109 117 Y HN -0.161 nan 8.280 nan 0.000 0.526 118 I N 0.104 120.738 120.570 0.107 0.000 2.447 118 I HA 0.399 4.547 4.170 -0.037 0.000 0.287 118 I C -1.165 175.070 176.117 0.196 0.000 1.023 118 I CA -0.615 60.763 61.300 0.129 0.000 1.083 118 I CB 1.754 39.830 38.000 0.126 0.000 1.245 118 I HN -0.090 nan 8.210 nan 0.000 0.434 119 H N 6.195 125.309 119.070 0.074 0.000 3.029 119 H HA 0.462 4.996 4.556 -0.037 0.000 0.358 119 H C -2.851 172.653 175.328 0.294 0.000 1.129 119 H CA -1.513 54.619 56.048 0.141 0.000 1.230 119 H CB 2.920 32.758 29.762 0.126 0.000 1.827 119 H HN 0.215 nan 8.280 nan 0.000 0.530 120 P HA 0.158 nan 4.420 nan 0.000 0.274 120 P C -0.771 176.630 177.300 0.169 0.000 1.237 120 P CA -0.375 62.770 63.100 0.075 0.000 0.793 120 P CB 1.166 32.831 31.700 -0.057 0.000 0.977 121 V N 1.747 121.684 119.914 0.039 0.000 2.769 121 V HA 0.348 4.446 4.120 -0.037 0.000 0.312 121 V C -0.327 175.629 176.094 -0.231 0.000 1.058 121 V CA -0.642 61.461 62.300 -0.329 0.000 0.952 121 V CB 1.580 32.955 31.823 -0.747 0.000 1.019 121 V HN 0.684 nan 8.190 nan 0.000 0.445 122 C N 5.235 124.339 119.300 -0.326 0.000 2.520 122 C HA 0.525 4.963 4.460 -0.037 0.000 0.376 122 C C 0.030 174.986 174.990 -0.057 0.000 1.268 122 C CA -0.817 58.044 59.018 -0.262 0.000 2.414 122 C CB 0.091 27.440 27.740 -0.652 0.000 2.521 122 C HN 0.685 nan 8.230 nan 0.000 0.618 123 L N 2.837 124.104 121.223 0.072 0.000 2.319 123 L HA 0.355 4.672 4.340 -0.037 0.000 0.281 123 L C -2.119 174.932 176.870 0.302 0.000 1.005 123 L CA -1.417 53.526 54.840 0.173 0.000 0.828 123 L CB 1.471 43.584 42.059 0.089 0.000 1.227 123 L HN 0.427 nan 8.230 nan 0.000 0.415 124 P HA -0.012 nan 4.420 nan 0.000 0.270 124 P C -1.439 176.008 177.300 0.246 0.000 1.216 124 P CA 0.064 63.310 63.100 0.242 0.000 0.788 124 P CB 0.372 32.155 31.700 0.137 0.000 0.883 125 D N -1.824 118.627 120.400 0.084 0.000 2.738 125 D HA 0.246 4.863 4.640 -0.037 0.000 0.237 125 D C 0.326 176.583 176.300 -0.072 0.000 1.123 125 D CA -0.985 53.083 54.000 0.113 0.000 0.856 125 D CB 1.125 41.979 40.800 0.090 0.000 1.552 125 D HN 0.058 nan 8.370 nan 0.000 0.480 126 K N -0.353 120.067 120.400 0.034 0.000 2.374 126 K HA -0.239 4.058 4.320 -0.037 0.000 0.202 126 K C 1.345 177.841 176.600 -0.174 0.000 1.044 126 K CA 1.409 57.608 56.287 -0.147 0.000 0.933 126 K CB 0.115 32.660 32.500 0.076 0.000 0.745 126 K HN 0.440 nan 8.250 nan 0.000 0.474 127 Q N -0.352 119.373 119.800 -0.125 0.000 2.063 127 Q HA -0.034 4.283 4.340 -0.037 0.000 0.194 127 Q C 0.834 176.714 176.000 -0.199 0.000 0.974 127 Q CA 1.276 57.004 55.803 -0.124 0.000 0.827 127 Q CB 0.057 28.750 28.738 -0.075 0.000 0.902 127 Q HN 0.326 nan 8.270 nan 0.000 0.462 128 T N -1.184 113.209 114.554 -0.269 0.000 2.738 128 T HA 0.509 4.837 4.350 -0.037 0.000 0.298 128 T C 0.601 175.019 174.700 -0.470 0.000 0.962 128 T CA -0.347 61.497 62.100 -0.426 0.000 0.972 128 T CB 1.309 69.770 68.868 -0.679 0.000 0.928 128 T HN 0.228 nan 8.240 nan 0.000 0.474 129 L N 2.017 123.132 121.223 -0.180 0.000 1.864 129 L HA -0.091 4.226 4.340 -0.037 0.000 0.494 129 L C 0.068 176.954 176.870 0.027 0.000 0.738 129 L CA 0.800 55.599 54.840 -0.069 0.000 2.878 129 L CB -0.868 41.083 42.059 -0.181 0.000 0.911 129 L HN 0.780 nan 8.230 nan 0.000 0.676 130 L N 1.696 122.929 121.223 0.018 0.000 2.397 130 L HA 0.331 4.648 4.340 -0.037 0.000 0.263 130 L C -0.217 176.669 176.870 0.026 0.000 1.136 130 L CA 0.031 54.841 54.840 -0.049 0.000 1.019 130 L CB -0.102 41.896 42.059 -0.102 0.000 1.352 130 L HN 0.167 nan 8.230 nan 0.000 0.420 131 H N 1.883 120.599 119.070 -0.590 0.000 2.823 131 H HA 0.416 4.949 4.556 -0.037 0.000 0.332 131 H C -0.189 174.628 175.328 -0.852 0.000 0.980 131 H CA -0.992 54.569 56.048 -0.813 0.000 1.286 131 H CB 2.027 31.111 29.762 -1.130 0.000 1.541 131 H HN 0.595 nan 8.280 nan 0.000 0.521 132 A N 2.212 124.793 122.820 -0.400 0.000 2.548 132 A HA 0.400 4.698 4.320 -0.037 0.000 0.247 132 A C 1.368 178.823 177.584 -0.216 0.000 1.067 132 A CA 1.069 52.940 52.037 -0.277 0.000 0.757 132 A CB -0.371 18.503 19.000 -0.210 0.000 0.996 132 A HN 1.109 nan 8.150 nan 0.000 0.504 133 G N 1.590 110.333 108.800 -0.096 0.000 2.705 133 G HA2 -0.104 3.834 3.960 -0.037 0.000 0.193 133 G HA3 -0.104 3.834 3.960 -0.037 0.000 0.193 133 G C -0.057 174.971 174.900 0.213 0.000 1.015 133 G CA -0.396 44.735 45.100 0.052 0.000 0.743 133 G HN 0.544 nan 8.290 nan 0.000 0.476 134 F N 3.790 123.707 119.950 -0.055 0.000 2.541 134 F HA 0.388 4.893 4.527 -0.037 0.000 0.378 134 F C 1.171 176.934 175.800 -0.061 0.000 1.068 134 F CA -0.805 57.154 58.000 -0.068 0.000 1.199 134 F CB 0.595 39.538 39.000 -0.094 0.000 1.091 134 F HN -0.099 nan 8.300 nan 0.000 0.555 135 K N 3.015 123.479 120.400 0.106 0.000 2.379 135 K HA 0.337 4.634 4.320 -0.037 0.000 0.284 135 K C 0.591 177.177 176.600 -0.024 0.000 1.044 135 K CA -0.084 56.225 56.287 0.036 0.000 0.974 135 K CB 0.943 33.453 32.500 0.017 0.000 0.962 135 K HN 0.810 nan 8.250 nan 0.000 0.474 136 G N 2.124 110.901 108.800 -0.039 0.000 2.601 136 G HA2 0.572 4.510 3.960 -0.037 0.000 0.317 136 G HA3 0.572 4.510 3.960 -0.037 0.000 0.317 136 G C -0.940 173.652 174.900 -0.514 0.000 1.246 136 G CA -0.582 44.177 45.100 -0.568 0.000 1.012 136 G HN 0.503 nan 8.290 nan 0.000 0.494 137 R N -1.234 118.823 120.500 -0.740 0.000 2.686 137 R HA 0.634 4.951 4.340 -0.037 0.000 0.283 137 R C -1.376 174.816 176.300 -0.180 0.000 0.978 137 R CA -0.407 55.546 56.100 -0.245 0.000 0.897 137 R CB 2.225 32.548 30.300 0.038 0.000 1.192 137 R HN 0.409 nan 8.270 nan 0.000 0.457 138 V N 1.950 121.890 119.914 0.044 0.000 2.789 138 V HA 0.645 4.742 4.120 -0.037 0.000 0.311 138 V C -0.611 175.532 176.094 0.082 0.000 1.073 138 V CA -0.844 61.554 62.300 0.163 0.000 0.921 138 V CB 2.059 34.079 31.823 0.329 0.000 1.009 138 V HN 0.986 nan 8.190 nan 0.000 0.426 139 T N -0.166 114.423 114.554 0.058 0.000 2.906 139 T HA 0.966 5.294 4.350 -0.037 0.000 0.295 139 T C -0.145 174.495 174.700 -0.101 0.000 1.061 139 T CA -0.446 61.614 62.100 -0.068 0.000 1.000 139 T CB 2.118 70.908 68.868 -0.130 0.000 1.103 139 T HN 1.566 nan 8.240 nan 0.000 0.486 140 G N -0.230 108.422 108.800 -0.246 0.000 2.387 140 G HA2 0.426 4.364 3.960 -0.037 0.000 0.294 140 G HA3 0.426 4.364 3.960 -0.037 0.000 0.294 140 G C -1.277 173.494 174.900 -0.214 0.000 1.509 140 G CA -0.906 44.086 45.100 -0.180 0.000 0.806 140 G HN 0.704 nan 8.290 nan 0.000 0.546 141 W N 1.326 122.664 121.300 0.063 0.000 2.926 141 W HA 0.406 5.043 4.660 -0.038 0.000 0.419 141 W C 0.901 177.451 176.519 0.053 0.000 0.993 141 W CA -0.287 57.084 57.345 0.043 0.000 2.025 141 W CB 1.160 30.639 29.460 0.033 0.000 1.152 141 W HN 0.792 nan 8.180 nan 0.000 0.659 142 G N 1.166 110.105 108.800 0.232 0.000 2.547 142 G HA2 0.086 4.023 3.960 -0.037 0.000 0.291 142 G HA3 0.086 4.023 3.960 -0.037 0.000 0.291 142 G C 0.351 175.332 174.900 0.134 0.000 1.211 142 G CA -0.610 44.595 45.100 0.176 0.000 0.950 142 G HN -0.101 nan 8.290 nan 0.000 0.504 143 N N -0.675 118.094 118.700 0.115 0.000 2.232 143 N HA -0.054 4.664 4.740 -0.037 0.000 0.251 143 N C 1.090 176.646 175.510 0.077 0.000 1.242 143 N CA 0.411 53.515 53.050 0.090 0.000 0.837 143 N CB 0.823 39.364 38.487 0.090 0.000 1.079 143 N HN 0.453 nan 8.380 nan 0.000 0.461 144 R N 0.979 121.514 120.500 0.059 0.000 2.317 144 R HA 0.201 4.518 4.340 -0.037 0.000 0.208 144 R C 0.182 176.505 176.300 0.038 0.000 0.914 144 R CA 0.265 56.394 56.100 0.048 0.000 1.060 144 R CB 0.367 30.690 30.300 0.038 0.000 1.015 144 R HN 0.401 nan 8.270 nan 0.000 0.498 145 R N -0.463 120.058 120.500 0.035 0.000 3.034 145 R HA 0.222 4.539 4.340 -0.037 0.000 0.264 145 R C -1.212 175.106 176.300 0.031 0.000 1.030 145 R CA -0.780 55.328 56.100 0.015 0.000 0.903 145 R CB 0.474 30.756 30.300 -0.030 0.000 1.414 145 R HN -0.009 nan 8.270 nan 0.000 0.429 146 E N 0.275 120.468 120.200 -0.011 0.000 2.145 146 E HA 0.250 4.578 4.350 -0.037 0.000 0.262 146 E C -0.280 176.132 176.600 -0.314 0.000 0.883 146 E CA -0.240 56.178 56.400 0.030 0.000 0.748 146 E CB 1.950 31.855 29.700 0.342 0.000 1.140 146 E HN 0.384 nan 8.360 nan 0.000 0.417 147 T N 3.143 117.618 114.554 -0.132 0.000 3.194 147 T HA 0.000 4.328 4.350 -0.037 0.000 0.251 147 T C 0.322 174.928 174.700 -0.158 0.000 1.132 147 T CA 0.014 62.014 62.100 -0.166 0.000 1.028 147 T CB -0.014 68.847 68.868 -0.012 0.000 0.976 147 T HN 0.616 nan 8.240 nan 0.000 0.535 148 W N 1.073 122.384 121.300 0.018 0.000 3.433 148 W HA 0.414 5.055 4.660 -0.030 0.000 0.376 148 W C -0.057 176.470 176.519 0.013 0.000 1.160 148 W CA -0.671 56.683 57.345 0.015 0.000 1.832 148 W CB -0.283 29.186 29.460 0.015 0.000 1.011 148 W HN 0.220 nan 8.180 nan 0.000 0.766 149 E N 2.640 122.839 120.200 -0.003 0.000 2.028 149 E HA 0.124 4.452 4.350 -0.037 0.000 0.266 149 E C 1.442 178.052 176.600 0.016 0.000 0.962 149 E CA -0.157 56.245 56.400 0.004 0.000 0.784 149 E CB 1.779 31.483 29.700 0.007 0.000 1.114 149 E HN 0.119 nan 8.360 nan 0.000 0.414 150 V N 1.900 121.824 119.914 0.016 0.000 2.842 150 V HA -0.229 3.869 4.120 -0.037 0.000 0.267 150 V C 0.692 176.816 176.094 0.051 0.000 1.144 150 V CA 1.339 63.658 62.300 0.031 0.000 1.156 150 V CB -0.704 31.136 31.823 0.028 0.000 0.731 150 V HN 0.444 nan 8.190 nan 0.000 0.509 151 Q N 1.941 121.772 119.800 0.052 0.000 2.303 151 Q HA 0.456 4.774 4.340 -0.037 0.000 0.257 151 Q C -2.398 173.646 176.000 0.074 0.000 0.941 151 Q CA -1.814 54.032 55.803 0.072 0.000 0.931 151 Q CB 1.725 30.502 28.738 0.065 0.000 1.215 151 Q HN 0.429 nan 8.270 nan 0.000 0.437 152 P HA 0.189 nan 4.420 nan 0.000 0.276 152 P C -0.142 177.227 177.300 0.114 0.000 1.244 152 P CA -0.307 62.850 63.100 0.095 0.000 0.801 152 P CB 1.230 32.992 31.700 0.103 0.000 1.006 153 S N -0.372 115.378 115.700 0.083 0.000 2.523 153 S HA 0.209 4.657 4.470 -0.037 0.000 0.217 153 S C 0.647 175.289 174.600 0.069 0.000 0.996 153 S CA -0.118 58.120 58.200 0.064 0.000 0.921 153 S CB 0.185 63.406 63.200 0.034 0.000 0.829 153 S HN 0.284 nan 8.310 nan 0.000 0.495 154 V N 1.170 121.130 119.914 0.077 0.000 3.130 154 V HA 0.492 4.590 4.120 -0.037 0.000 0.310 154 V C -0.861 175.242 176.094 0.014 0.000 1.158 154 V CA -1.180 61.095 62.300 -0.043 0.000 1.029 154 V CB 2.251 33.915 31.823 -0.265 0.000 1.057 154 V HN 0.313 nan 8.190 nan 0.000 0.436 155 L N 3.018 124.115 121.223 -0.211 0.000 2.426 155 L HA 0.380 4.698 4.340 -0.037 0.000 0.271 155 L C -0.117 176.552 176.870 -0.335 0.000 1.169 155 L CA 0.568 55.003 54.840 -0.675 0.000 0.836 155 L CB 0.587 42.014 42.059 -1.053 0.000 1.112 155 L HN 0.608 nan 8.230 nan 0.000 0.465 156 Q N 3.851 123.472 119.800 -0.298 0.000 2.297 156 Q HA 0.613 4.930 4.340 -0.037 0.000 0.268 156 Q C -1.308 174.619 176.000 -0.122 0.000 1.045 156 Q CA -0.629 55.087 55.803 -0.145 0.000 0.861 156 Q CB 2.522 31.216 28.738 -0.073 0.000 1.344 156 Q HN 0.586 nan 8.270 nan 0.000 0.452 157 V N 0.910 120.791 119.914 -0.054 0.000 2.851 157 V HA 0.676 4.774 4.120 -0.037 0.000 0.307 157 V C -1.503 174.607 176.094 0.027 0.000 1.129 157 V CA -0.614 61.674 62.300 -0.021 0.000 0.932 157 V CB 2.153 33.951 31.823 -0.041 0.000 1.024 157 V HN 0.570 nan 8.190 nan 0.000 0.426 158 V N 3.332 123.281 119.914 0.059 0.000 2.841 158 V HA 0.669 4.767 4.120 -0.037 0.000 0.310 158 V C -0.569 175.584 176.094 0.099 0.000 1.090 158 V CA -0.960 61.400 62.300 0.099 0.000 0.930 158 V CB 1.911 33.815 31.823 0.134 0.000 1.014 158 V HN 0.913 nan 8.190 nan 0.000 0.425 159 N N 3.272 122.038 118.700 0.111 0.000 2.400 159 N HA 0.812 5.530 4.740 -0.037 0.000 0.288 159 N C -1.355 174.208 175.510 0.089 0.000 1.024 159 N CA -0.716 52.384 53.050 0.083 0.000 0.894 159 N CB 2.200 40.737 38.487 0.084 0.000 1.173 159 N HN 0.580 nan 8.380 nan 0.000 0.487 160 L N 1.958 123.221 121.223 0.067 0.000 2.388 160 L HA 0.618 4.936 4.340 -0.037 0.000 0.264 160 L C -2.547 174.308 176.870 -0.025 0.000 0.998 160 L CA -2.238 52.581 54.840 -0.035 0.000 0.817 160 L CB 2.398 44.510 42.059 0.088 0.000 1.338 160 L HN 0.271 nan 8.230 nan 0.000 0.414 161 P HA 0.271 nan 4.420 nan 0.000 0.276 161 P C -1.012 176.236 177.300 -0.087 0.000 1.244 161 P CA -0.355 62.691 63.100 -0.089 0.000 0.801 161 P CB 0.694 32.315 31.700 -0.132 0.000 1.006 162 L N 1.112 122.292 121.223 -0.072 0.000 2.312 162 L HA 0.394 4.711 4.340 -0.037 0.000 0.281 162 L C 0.195 176.948 176.870 -0.194 0.000 1.070 162 L CA -0.781 53.953 54.840 -0.178 0.000 0.805 162 L CB 1.230 43.149 42.059 -0.234 0.000 1.174 162 L HN 0.086 nan 8.230 nan 0.000 0.434 163 V N 2.211 121.979 119.914 -0.244 0.000 2.834 163 V HA 0.270 4.367 4.120 -0.037 0.000 0.313 163 V C -0.160 175.787 176.094 -0.244 0.000 1.060 163 V CA -0.769 61.361 62.300 -0.283 0.000 0.989 163 V CB 2.063 33.596 31.823 -0.483 0.000 1.041 163 V HN 0.748 nan 8.190 nan 0.000 0.459 164 E N 4.627 124.702 120.200 -0.208 0.000 2.167 164 E HA 0.320 4.647 4.350 -0.037 0.000 0.284 164 E C 0.718 177.251 176.600 -0.112 0.000 1.016 164 E CA -0.659 55.651 56.400 -0.150 0.000 0.817 164 E CB 1.025 30.654 29.700 -0.118 0.000 1.080 164 E HN 0.423 nan 8.360 nan 0.000 0.397 165 R N 2.457 122.914 120.500 -0.071 0.000 2.327 165 R HA -0.236 4.082 4.340 -0.037 0.000 0.239 165 R C -0.807 175.497 176.300 0.007 0.000 1.085 165 R CA 2.912 59.007 56.100 -0.009 0.000 0.890 165 R CB -2.314 27.992 30.300 0.009 0.000 0.983 165 R HN 0.553 nan 8.270 nan 0.000 0.419 166 P HA -0.187 nan 4.420 nan 0.000 0.214 166 P C 1.652 178.961 177.300 0.016 0.000 1.172 166 P CA 2.465 65.569 63.100 0.007 0.000 0.925 166 P CB -0.545 31.151 31.700 -0.007 0.000 0.793 167 V N -1.511 118.390 119.914 -0.021 0.000 2.720 167 V HA -0.207 3.891 4.120 -0.037 0.000 0.256 167 V C 2.282 178.370 176.094 -0.010 0.000 1.082 167 V CA 2.012 64.297 62.300 -0.024 0.000 1.101 167 V CB -1.846 29.928 31.823 -0.082 0.000 0.693 167 V HN 0.088 nan 8.190 nan 0.000 0.479 168 c N 0.699 119.290 118.600 -0.015 0.000 2.462 168 c HA -0.032 4.516 4.570 -0.037 0.000 0.278 168 c C 2.710 176.990 174.090 0.317 0.000 1.253 168 c CA 1.514 57.930 56.329 0.145 0.000 1.713 168 c CB -1.057 41.518 42.510 0.109 0.000 2.049 168 c HN 0.620 nan 8.230 nan 0.000 0.477 169 K N 1.914 122.441 120.400 0.211 0.000 2.147 169 K HA -0.048 4.250 4.320 -0.037 0.000 0.205 169 K C 1.936 178.621 176.600 0.143 0.000 1.049 169 K CA 1.526 57.912 56.287 0.164 0.000 0.936 169 K CB -0.368 32.194 32.500 0.104 0.000 0.722 169 K HN 0.484 nan 8.250 nan 0.000 0.446 170 A N 0.447 123.352 122.820 0.141 0.000 2.167 170 A HA -0.013 4.284 4.320 -0.037 0.000 0.214 170 A C 1.795 179.478 177.584 0.164 0.000 1.151 170 A CA 1.070 53.183 52.037 0.128 0.000 0.735 170 A CB -0.294 18.773 19.000 0.112 0.000 0.802 170 A HN 0.190 nan 8.150 nan 0.000 0.467 171 S N -1.247 114.595 115.700 0.236 0.000 2.348 171 S HA 0.024 4.471 4.470 -0.037 0.000 0.219 171 S C 1.098 175.815 174.600 0.195 0.000 1.033 171 S CA 1.154 59.517 58.200 0.273 0.000 0.974 171 S CB -0.138 63.330 63.200 0.447 0.000 0.868 171 S HN 0.524 nan 8.310 nan 0.000 0.459 172 T N -0.006 114.664 114.554 0.193 0.000 2.932 172 T HA 0.434 4.761 4.350 -0.037 0.000 0.289 172 T C 0.640 175.381 174.700 0.069 0.000 1.039 172 T CA -0.708 61.474 62.100 0.136 0.000 1.024 172 T CB 1.408 70.393 68.868 0.195 0.000 1.090 172 T HN 0.031 nan 8.240 nan 0.000 0.496 173 R N 1.164 121.680 120.500 0.027 0.000 2.210 173 R HA 0.262 4.579 4.340 -0.037 0.000 0.203 173 R C 0.527 176.795 176.300 -0.054 0.000 1.010 173 R CA 0.196 56.289 56.100 -0.010 0.000 1.008 173 R CB -0.013 30.275 30.300 -0.020 0.000 0.923 173 R HN 0.530 nan 8.270 nan 0.000 0.469 174 I N 1.526 122.041 120.570 -0.093 0.000 2.813 174 I HA -0.085 4.063 4.170 -0.037 0.000 0.287 174 I C 0.975 177.009 176.117 -0.138 0.000 1.196 174 I CA 0.249 61.434 61.300 -0.192 0.000 1.421 174 I CB 0.339 38.114 38.000 -0.375 0.000 1.365 174 I HN 0.025 nan 8.210 nan 0.000 0.591 175 R N 4.728 125.140 120.500 -0.146 0.000 2.490 175 R HA 0.425 4.743 4.340 -0.037 0.000 0.280 175 R C -1.034 175.222 176.300 -0.073 0.000 1.077 175 R CA -0.526 55.522 56.100 -0.087 0.000 1.065 175 R CB 0.614 30.862 30.300 -0.087 0.000 1.003 175 R HN 0.437 nan 8.270 nan 0.000 0.470 176 I N 2.440 123.008 120.570 -0.003 0.000 2.460 176 I HA 0.196 4.343 4.170 -0.037 0.000 0.298 176 I C 0.632 176.797 176.117 0.079 0.000 0.989 176 I CA 0.150 61.491 61.300 0.069 0.000 1.173 176 I CB 1.966 40.060 38.000 0.156 0.000 1.338 176 I HN 0.775 nan 8.210 nan 0.000 0.456 177 T N 1.274 115.893 114.554 0.108 0.000 2.870 177 T HA 0.316 4.644 4.350 -0.037 0.000 0.277 177 T C 0.634 175.416 174.700 0.137 0.000 1.000 177 T CA -0.453 61.701 62.100 0.090 0.000 0.982 177 T CB 1.079 69.981 68.868 0.057 0.000 1.249 177 T HN 0.521 nan 8.240 nan 0.000 0.589 178 D N 0.555 121.026 120.400 0.119 0.000 2.149 178 D HA -0.030 4.587 4.640 -0.037 0.000 0.201 178 D C 0.974 177.425 176.300 0.251 0.000 0.972 178 D CA 1.052 55.149 54.000 0.161 0.000 0.835 178 D CB -0.329 40.532 40.800 0.101 0.000 0.966 178 D HN 0.563 nan 8.370 nan 0.000 0.476 179 N N 0.703 119.508 118.700 0.176 0.000 2.648 179 N HA -0.001 4.717 4.740 -0.037 0.000 0.210 179 N C -0.281 175.370 175.510 0.235 0.000 1.464 179 N CA 0.426 53.591 53.050 0.191 0.000 0.890 179 N CB -0.515 38.014 38.487 0.070 0.000 1.179 179 N HN 0.363 nan 8.380 nan 0.000 0.476 180 M N -1.753 118.010 119.600 0.272 0.000 2.415 180 M HA 0.324 4.782 4.480 -0.037 0.000 0.292 180 M C -1.744 174.648 176.300 0.153 0.000 1.107 180 M CA -1.154 54.241 55.300 0.159 0.000 0.927 180 M CB 0.992 33.746 32.600 0.257 0.000 1.808 180 M HN -0.100 nan 8.290 nan 0.000 0.509 181 F N 1.262 121.183 119.950 -0.048 0.000 2.561 181 F HA 0.973 5.479 4.527 -0.036 0.000 0.321 181 F C -0.463 175.130 175.800 -0.345 0.000 1.065 181 F CA -1.257 56.612 58.000 -0.218 0.000 0.934 181 F CB 0.964 39.716 39.000 -0.414 0.000 1.215 181 F HN 1.020 nan 8.300 nan 0.000 0.471 182 c N 1.878 120.315 118.600 -0.272 0.000 2.505 182 c HA 1.021 5.568 4.570 -0.037 0.000 0.358 182 c C -0.430 173.487 174.090 -0.287 0.000 1.226 182 c CA -0.117 55.793 56.329 -0.699 0.000 1.900 182 c CB 0.722 42.273 42.510 -1.598 0.000 2.306 182 c HN 1.590 nan 8.230 nan 0.000 0.512 183 A N 1.347 124.022 122.820 -0.241 0.000 2.480 183 A HA 0.643 4.941 4.320 -0.037 0.000 0.289 183 A C -1.592 175.969 177.584 -0.039 0.000 1.044 183 A CA -0.341 51.574 52.037 -0.204 0.000 0.761 183 A CB 0.345 19.085 19.000 -0.433 0.000 1.289 183 A HN 0.865 nan 8.150 nan 0.000 0.401 184 Y N 1.695 122.138 120.300 0.238 0.000 2.299 184 Y HA 0.288 4.816 4.550 -0.037 0.000 0.326 184 Y C 1.584 177.651 175.900 0.279 0.000 1.164 184 Y CA 0.019 58.235 58.100 0.193 0.000 1.234 184 Y CB 1.344 39.873 38.460 0.114 0.000 1.219 184 Y HN 0.802 nan 8.280 nan 0.000 0.497 185 K N 1.595 122.233 120.400 0.397 0.000 2.209 185 K HA -0.128 4.170 4.320 -0.037 0.000 0.204 185 K C 0.143 176.881 176.600 0.230 0.000 1.048 185 K CA 0.816 57.307 56.287 0.340 0.000 0.940 185 K CB -0.098 32.539 32.500 0.229 0.000 0.729 185 K HN 0.634 nan 8.250 nan 0.000 0.451 186 K N -0.002 120.148 120.400 -0.418 0.000 1.982 186 K HA -0.271 4.027 4.320 -0.037 0.000 0.598 186 K C 0.022 176.112 176.600 -0.850 0.000 2.331 186 K CA 1.058 56.931 56.287 -0.689 0.000 1.739 186 K CB -0.136 31.850 32.500 -0.858 0.000 2.148 186 K HN 0.242 nan 8.250 nan 0.000 0.648 187 R N -1.081 119.123 120.500 -0.494 0.000 2.829 187 R HA 0.630 4.947 4.340 -0.037 0.000 0.267 187 R C -1.294 175.188 176.300 0.302 0.000 1.051 187 R CA -0.057 56.070 56.100 0.045 0.000 0.927 187 R CB 2.009 32.306 30.300 -0.005 0.000 1.292 187 R HN 0.998 nan 8.270 nan 0.000 0.445 188 G N 0.985 109.947 108.800 0.271 0.000 2.335 188 G HA2 0.289 4.227 3.960 -0.037 0.000 0.592 188 G HA3 0.289 4.227 3.960 -0.037 0.000 0.592 188 G C -1.987 173.034 174.900 0.202 0.000 1.442 188 G CA -0.160 45.072 45.100 0.221 0.000 0.976 188 G HN 0.754 nan 8.290 nan 0.000 0.652 189 D N -1.143 119.354 120.400 0.163 0.000 2.755 189 D HA 0.714 5.332 4.640 -0.037 0.000 0.277 189 D C 0.428 176.815 176.300 0.144 0.000 1.261 189 D CA 0.484 54.575 54.000 0.153 0.000 0.759 189 D CB 1.307 42.178 40.800 0.117 0.000 1.279 189 D HN 1.150 nan 8.370 nan 0.000 0.420 190 A N 0.057 122.964 122.820 0.146 0.000 2.250 190 A HA 0.793 5.091 4.320 -0.037 0.000 0.283 190 A C -0.137 177.507 177.584 0.099 0.000 1.206 190 A CA -0.138 51.977 52.037 0.130 0.000 0.840 190 A CB 0.728 19.806 19.000 0.131 0.000 1.220 190 A HN 0.723 nan 8.150 nan 0.000 0.505 191 c N -2.334 116.326 118.600 0.100 0.000 3.266 191 c HA 0.409 4.957 4.570 -0.037 0.000 0.369 191 c C -1.148 173.008 174.090 0.111 0.000 1.580 191 c CA -0.728 55.663 56.329 0.103 0.000 1.165 191 c CB 0.516 43.089 42.510 0.105 0.000 1.835 191 c HN 0.918 nan 8.230 nan 0.000 0.433 192 E N 0.932 121.201 120.200 0.116 0.000 2.608 192 E HA 0.275 4.602 4.350 -0.037 0.000 0.259 192 E C 1.045 177.722 176.600 0.127 0.000 0.951 192 E CA 1.255 57.725 56.400 0.116 0.000 0.945 192 E CB -0.194 29.576 29.700 0.115 0.000 0.916 192 E HN 1.479 nan 8.360 nan 0.000 0.477 193 G N 3.806 112.687 108.800 0.135 0.000 2.168 193 G HA2 -0.304 3.633 3.960 -0.037 0.000 0.263 193 G HA3 -0.304 3.633 3.960 -0.037 0.000 0.263 193 G C 0.489 175.502 174.900 0.188 0.000 0.977 193 G CA 0.434 45.629 45.100 0.158 0.000 0.659 193 G HN 0.595 nan 8.290 nan 0.000 0.533 194 D N 0.332 120.833 120.400 0.168 0.000 2.346 194 D HA 0.121 4.739 4.640 -0.037 0.000 0.206 194 D C 1.432 177.833 176.300 0.168 0.000 1.001 194 D CA 0.620 54.717 54.000 0.161 0.000 0.871 194 D CB 0.020 40.900 40.800 0.134 0.000 0.943 194 D HN 0.334 nan 8.370 nan 0.000 0.518 195 S N -0.061 115.743 115.700 0.174 0.000 2.810 195 S HA 0.140 4.587 4.470 -0.037 0.000 0.329 195 S C 1.358 176.053 174.600 0.158 0.000 1.231 195 S CA 0.907 59.226 58.200 0.198 0.000 1.042 195 S CB 0.221 63.596 63.200 0.292 0.000 0.756 195 S HN 0.483 nan 8.310 nan 0.000 0.504 196 G N 2.846 111.707 108.800 0.102 0.000 2.283 196 G HA2 -0.168 3.769 3.960 -0.037 0.000 0.280 196 G HA3 -0.168 3.769 3.960 -0.037 0.000 0.280 196 G C 0.310 175.290 174.900 0.132 0.000 1.029 196 G CA 0.074 45.207 45.100 0.056 0.000 0.840 196 G HN 1.094 nan 8.290 nan 0.000 0.505 197 G N -0.860 108.042 108.800 0.169 0.000 2.491 197 G HA2 0.730 4.668 3.960 -0.037 0.000 0.327 197 G HA3 0.730 4.668 3.960 -0.037 0.000 0.327 197 G C -2.375 172.671 174.900 0.242 0.000 1.189 197 G CA -1.526 43.693 45.100 0.198 0.000 0.956 197 G HN 0.136 nan 8.290 nan 0.000 0.491 198 P HA 0.121 nan 4.420 nan 0.000 0.265 198 P C -0.953 176.545 177.300 0.330 0.000 1.187 198 P CA 0.386 63.641 63.100 0.258 0.000 0.766 198 P CB 0.324 32.174 31.700 0.251 0.000 0.820 199 F N 4.505 124.581 119.950 0.210 0.000 2.931 199 F HA 0.329 4.834 4.527 -0.036 0.000 0.375 199 F C -0.661 175.236 175.800 0.161 0.000 1.243 199 F CA -0.799 57.308 58.000 0.179 0.000 1.206 199 F CB 0.497 39.573 39.000 0.126 0.000 1.643 199 F HN 0.079 nan 8.300 nan 0.000 0.593 200 V N 2.409 122.226 119.914 -0.160 0.000 2.973 200 V HA 0.704 4.801 4.120 -0.037 0.000 0.314 200 V C -0.471 175.517 176.094 -0.177 0.000 1.066 200 V CA -0.667 61.612 62.300 -0.036 0.000 1.021 200 V CB 2.000 33.932 31.823 0.181 0.000 1.076 200 V HN 0.596 nan 8.190 nan 0.000 0.462 201 M N 2.677 122.245 119.600 -0.054 0.000 2.271 201 M HA 0.489 4.947 4.480 -0.037 0.000 0.285 201 M C -0.804 175.304 176.300 -0.320 0.000 1.059 201 M CA -0.470 54.715 55.300 -0.191 0.000 0.940 201 M CB 2.281 34.792 32.600 -0.149 0.000 1.636 201 M HN 0.844 nan 8.290 nan 0.000 0.460 202 K N 1.078 121.022 120.400 -0.759 0.000 2.118 202 K HA 0.557 4.855 4.320 -0.037 0.000 0.264 202 K C -0.297 176.033 176.600 -0.449 0.000 1.000 202 K CA -0.134 55.556 56.287 -0.996 0.000 0.929 202 K CB 1.713 33.260 32.500 -1.589 0.000 1.021 202 K HN 0.726 nan 8.250 nan 0.000 0.463 203 S N 1.291 116.828 115.700 -0.272 0.000 3.574 203 S HA 0.115 4.562 4.470 -0.037 0.000 0.212 203 S C -0.250 174.254 174.600 -0.159 0.000 1.056 203 S CA 0.256 58.366 58.200 -0.150 0.000 1.501 203 S CB -0.130 63.122 63.200 0.086 0.000 0.931 203 S HN 1.076 nan 8.310 nan 0.000 0.630 204 N N 1.459 120.158 118.700 -0.003 0.000 2.348 204 N HA -0.290 4.428 4.740 -0.037 0.000 0.143 204 N C -0.567 174.954 175.510 0.020 0.000 0.760 204 N CA 1.635 54.703 53.050 0.030 0.000 0.913 204 N CB -0.794 37.734 38.487 0.068 0.000 0.815 204 N HN 0.495 nan 8.380 nan 0.000 0.773 205 N N -1.502 117.212 118.700 0.023 0.000 2.365 205 N HA 0.287 5.005 4.740 -0.037 0.000 0.257 205 N C -1.000 174.502 175.510 -0.013 0.000 1.287 205 N CA -0.342 52.706 53.050 -0.003 0.000 0.882 205 N CB 0.175 38.673 38.487 0.019 0.000 1.250 205 N HN 0.422 nan 8.380 nan 0.000 0.507 206 R N -0.592 119.885 120.500 -0.038 0.000 2.615 206 R HA 0.327 4.645 4.340 -0.037 0.000 0.270 206 R C -0.803 175.329 176.300 -0.281 0.000 1.081 206 R CA -0.040 55.978 56.100 -0.137 0.000 1.154 206 R CB 0.330 30.334 30.300 -0.493 0.000 1.063 206 R HN 0.120 nan 8.270 nan 0.000 0.519 207 W N 2.227 123.391 121.300 -0.228 0.000 2.390 207 W HA 0.328 4.966 4.660 -0.038 0.000 0.312 207 W C -0.619 175.568 176.519 -0.554 0.000 1.123 207 W CA 0.033 57.219 57.345 -0.266 0.000 1.202 207 W CB 0.617 29.947 29.460 -0.217 0.000 1.251 207 W HN 0.390 nan 8.180 nan 0.000 0.511 208 Y N 1.164 121.402 120.300 -0.103 0.000 2.446 208 Y HA 0.300 4.827 4.550 -0.038 0.000 0.338 208 Y C 0.156 176.004 175.900 -0.087 0.000 1.055 208 Y CA -1.211 56.826 58.100 -0.104 0.000 1.101 208 Y CB 1.915 40.324 38.460 -0.086 0.000 1.221 208 Y HN 0.274 nan 8.280 nan 0.000 0.460 209 Q N 2.882 122.745 119.800 0.106 0.000 2.431 209 Q HA 0.259 4.577 4.340 -0.037 0.000 0.249 209 Q C -0.081 176.062 176.000 0.240 0.000 1.025 209 Q CA -0.386 55.485 55.803 0.113 0.000 0.835 209 Q CB 0.907 29.683 28.738 0.062 0.000 1.207 209 Q HN 0.873 nan 8.270 nan 0.000 0.490 210 M N 1.290 121.069 119.600 0.297 0.000 2.102 210 M HA 0.184 4.642 4.480 -0.037 0.000 0.259 210 M C 0.811 177.437 176.300 0.543 0.000 1.083 210 M CA 1.573 57.092 55.300 0.366 0.000 1.141 210 M CB 0.089 32.861 32.600 0.285 0.000 1.318 210 M HN 0.574 nan 8.290 nan 0.000 0.421 211 G N -1.315 107.885 108.800 0.667 0.000 2.818 211 G HA2 0.691 4.629 3.960 -0.037 0.000 0.286 211 G HA3 0.691 4.629 3.960 -0.037 0.000 0.286 211 G C -1.424 173.724 174.900 0.414 0.000 1.364 211 G CA -0.772 44.653 45.100 0.542 0.000 0.938 211 G HN 0.200 nan 8.290 nan 0.000 0.490 212 I N 0.227 120.961 120.570 0.275 0.000 2.474 212 I HA 0.278 4.425 4.170 -0.037 0.000 0.294 212 I C -0.117 176.086 176.117 0.145 0.000 1.005 212 I CA -1.104 60.325 61.300 0.215 0.000 1.113 212 I CB 2.327 40.406 38.000 0.131 0.000 1.289 212 I HN 0.040 nan 8.210 nan 0.000 0.436 213 V N 5.194 125.194 119.914 0.143 0.000 2.393 213 V HA -0.036 4.062 4.120 -0.037 0.000 0.257 213 V C 0.991 177.050 176.094 -0.059 0.000 1.040 213 V CA 0.655 62.912 62.300 -0.072 0.000 1.097 213 V CB 0.212 32.086 31.823 0.085 0.000 1.101 213 V HN 0.951 nan 8.190 nan 0.000 0.479 214 S N 5.618 121.231 115.700 -0.146 0.000 2.338 214 S HA 0.246 4.694 4.470 -0.037 0.000 0.197 214 S C 0.252 175.057 174.600 0.341 0.000 0.990 214 S CA 0.165 58.453 58.200 0.146 0.000 0.920 214 S CB 0.322 63.644 63.200 0.204 0.000 0.903 214 S HN 0.858 nan 8.310 nan 0.000 0.542 215 W N 0.155 121.471 121.300 0.028 0.000 3.083 215 W HA 0.713 5.358 4.660 -0.025 0.000 0.333 215 W C -0.736 175.791 176.519 0.013 0.000 1.217 215 W CA -1.029 56.325 57.345 0.015 0.000 1.170 215 W CB 0.505 29.963 29.460 -0.003 0.000 1.437 215 W HN 0.435 nan 8.180 nan 0.000 0.557 216 G N 1.192 110.064 108.800 0.119 0.000 2.591 216 G HA2 0.460 4.398 3.960 -0.037 0.000 0.306 216 G HA3 0.460 4.398 3.960 -0.037 0.000 0.306 216 G C -1.871 173.174 174.900 0.241 0.000 1.334 216 G CA -0.478 44.617 45.100 -0.009 0.000 0.981 216 G HN 0.473 nan 8.290 nan 0.000 0.491 220 c N 1.493 120.169 118.600 0.126 0.000 3.727 220 c HA 0.705 5.253 4.570 -0.037 0.000 0.567 220 c C 0.811 174.960 174.090 0.097 0.000 1.054 220 c CA -0.817 55.573 56.329 0.101 0.000 1.087 220 c CB -2.469 40.105 42.510 0.107 0.000 1.365 220 c HN 0.727 nan 8.230 nan 0.000 0.635 221 R N -0.006 120.520 120.500 0.043 0.000 3.681 221 R HA 0.182 4.499 4.340 -0.037 0.000 0.252 221 R C -1.864 174.419 176.300 -0.028 0.000 1.000 221 R CA -0.179 55.941 56.100 0.033 0.000 1.056 221 R CB 0.348 30.678 30.300 0.049 0.000 1.243 221 R HN 0.423 nan 8.270 nan 0.000 0.549 222 D N 1.637 122.025 120.400 -0.019 0.000 2.348 222 D HA 0.328 4.945 4.640 -0.037 0.000 0.253 222 D C 0.887 177.132 176.300 -0.091 0.000 1.161 222 D CA 1.938 55.910 54.000 -0.047 0.000 0.876 222 D CB 1.284 42.079 40.800 -0.009 0.000 1.160 222 D HN 0.771 nan 8.370 nan 0.000 0.459 223 G N 2.829 111.522 108.800 -0.178 0.000 2.148 223 G HA2 -0.250 3.688 3.960 -0.037 0.000 0.254 223 G HA3 -0.250 3.688 3.960 -0.037 0.000 0.254 223 G C 0.357 175.023 174.900 -0.390 0.000 0.981 223 G CA 0.217 45.183 45.100 -0.222 0.000 0.670 223 G HN 0.452 nan 8.290 nan 0.000 0.528 224 K N -0.822 119.300 120.400 -0.463 0.000 2.281 224 K HA 0.746 5.044 4.320 -0.037 0.000 0.242 224 K C -0.717 175.507 176.600 -0.627 0.000 0.971 224 K CA -0.642 55.425 56.287 -0.366 0.000 0.834 224 K CB 1.852 34.301 32.500 -0.085 0.000 1.181 224 K HN 0.206 nan 8.250 nan 0.000 0.435 225 Y N -1.568 118.769 120.300 0.062 0.000 2.669 225 Y HA 0.505 5.032 4.550 -0.039 0.000 0.335 225 Y C 0.514 176.362 175.900 -0.087 0.000 1.116 225 Y CA -1.297 56.788 58.100 -0.025 0.000 1.081 225 Y CB 1.679 40.075 38.460 -0.107 0.000 1.297 225 Y HN 0.662 nan 8.280 nan 0.000 0.484 226 G N 0.511 109.303 108.800 -0.013 0.000 2.379 226 G HA2 0.575 4.513 3.960 -0.037 0.000 0.327 226 G HA3 0.575 4.513 3.960 -0.037 0.000 0.327 226 G C -1.699 172.856 174.900 -0.574 0.000 1.145 226 G CA -0.382 44.581 45.100 -0.228 0.000 0.905 226 G HN 0.285 nan 8.290 nan 0.000 0.466 227 F N 0.743 120.171 119.950 -0.870 0.000 2.385 227 F HA 0.547 5.055 4.527 -0.031 0.000 0.336 227 F C -0.259 174.881 175.800 -1.100 0.000 1.100 227 F CA -0.245 57.250 58.000 -0.840 0.000 1.116 227 F CB 1.604 39.997 39.000 -1.013 0.000 1.166 227 F HN 0.312 nan 8.300 nan 0.000 0.511 228 Y N 0.188 120.108 120.300 -0.634 0.000 2.425 228 Y HA 0.376 4.904 4.550 -0.036 0.000 0.344 228 Y C 0.323 175.891 175.900 -0.554 0.000 0.969 228 Y CA -1.229 56.428 58.100 -0.738 0.000 1.052 228 Y CB 1.664 39.136 38.460 -1.647 0.000 1.215 228 Y HN 0.468 nan 8.280 nan 0.000 0.451 229 T N 2.234 116.721 114.554 -0.111 0.000 2.903 229 T HA -0.024 4.303 4.350 -0.037 0.000 0.314 229 T C -0.441 174.304 174.700 0.075 0.000 1.078 229 T CA 0.037 62.154 62.100 0.029 0.000 1.114 229 T CB 0.031 68.952 68.868 0.089 0.000 0.987 229 T HN 0.415 nan 8.240 nan 0.000 0.548 230 H N 1.783 120.922 119.070 0.115 0.000 2.604 230 H HA 0.341 4.874 4.556 -0.038 0.000 0.306 230 H C 0.687 176.155 175.328 0.234 0.000 1.075 230 H CA -0.845 55.366 56.048 0.273 0.000 1.357 230 H CB 0.715 30.632 29.762 0.258 0.000 1.426 230 H HN 0.319 nan 8.280 nan 0.000 0.470 231 V N 5.811 126.069 119.914 0.574 0.000 2.426 231 V HA -0.166 3.931 4.120 -0.037 0.000 0.242 231 V C 2.228 178.473 176.094 0.252 0.000 1.036 231 V CA 0.988 63.492 62.300 0.339 0.000 1.044 231 V CB -0.847 31.163 31.823 0.311 0.000 0.688 231 V HN 0.616 nan 8.190 nan 0.000 0.462 232 F N 1.662 121.718 119.950 0.176 0.000 2.087 232 F HA -0.234 4.271 4.527 -0.038 0.000 0.299 232 F C 2.504 178.264 175.800 -0.066 0.000 1.100 232 F CA 1.818 59.832 58.000 0.023 0.000 1.226 232 F CB -0.192 38.804 39.000 -0.008 0.000 0.983 232 F HN -0.063 nan 8.300 nan 0.000 0.479 233 R N 0.377 120.730 120.500 -0.247 0.000 2.341 233 R HA -0.011 4.306 4.340 -0.037 0.000 0.213 233 R C 1.393 177.600 176.300 -0.154 0.000 1.082 233 R CA 0.958 56.902 56.100 -0.261 0.000 1.017 233 R CB -0.671 29.511 30.300 -0.197 0.000 0.860 233 R HN 0.437 nan 8.270 nan 0.000 0.473 234 L N -1.252 119.924 121.223 -0.079 0.000 3.039 234 L HA 0.154 4.472 4.340 -0.037 0.000 0.269 234 L C 1.809 178.716 176.870 0.062 0.000 1.169 234 L CA -0.215 54.650 54.840 0.041 0.000 0.986 234 L CB 0.017 42.122 42.059 0.076 0.000 1.377 234 L HN -0.241 nan 8.230 nan 0.000 0.575 235 K N 1.290 121.658 120.400 -0.054 0.000 2.163 235 K HA -0.255 4.042 4.320 -0.037 0.000 0.210 235 K C 1.813 178.372 176.600 -0.068 0.000 1.048 235 K CA 1.641 57.892 56.287 -0.060 0.000 0.928 235 K CB 0.121 32.539 32.500 -0.137 0.000 0.716 235 K HN 0.081 nan 8.250 nan 0.000 0.459 236 K N -0.721 119.632 120.400 -0.079 0.000 2.057 236 K HA -0.141 4.156 4.320 -0.037 0.000 0.206 236 K C 1.679 178.300 176.600 0.036 0.000 1.050 236 K CA 1.373 57.632 56.287 -0.046 0.000 0.935 236 K CB -0.633 31.828 32.500 -0.065 0.000 0.715 236 K HN 0.349 nan 8.250 nan 0.000 0.439 237 W N 0.976 122.256 121.300 -0.034 0.000 2.388 237 W HA -0.047 4.593 4.660 -0.033 0.000 0.294 237 W C 1.360 177.829 176.519 -0.084 0.000 1.212 237 W CA 1.068 58.403 57.345 -0.016 0.000 1.271 237 W CB -0.218 29.313 29.460 0.119 0.000 1.126 237 W HN -0.041 nan 8.180 nan 0.000 0.535 238 I N 1.154 121.565 120.570 -0.266 0.000 2.113 238 I HA -0.466 3.681 4.170 -0.037 0.000 0.242 238 I C 2.602 178.352 176.117 -0.612 0.000 1.064 238 I CA 2.176 63.127 61.300 -0.582 0.000 1.320 238 I CB -0.954 36.907 38.000 -0.232 0.000 1.028 238 I HN 0.132 nan 8.210 nan 0.000 0.406 239 Q N 0.687 120.268 119.800 -0.365 0.000 1.967 239 Q HA -0.251 4.067 4.340 -0.037 0.000 0.210 239 Q C 1.967 177.752 176.000 -0.358 0.000 1.005 239 Q CA 1.708 57.333 55.803 -0.297 0.000 0.862 239 Q CB -0.214 28.418 28.738 -0.176 0.000 0.939 239 Q HN 0.242 nan 8.270 nan 0.000 0.417 240 K N 0.552 120.747 120.400 -0.341 0.000 2.589 240 K HA -0.099 4.198 4.320 -0.037 0.000 0.195 240 K C 1.507 177.832 176.600 -0.458 0.000 1.040 240 K CA 0.916 57.009 56.287 -0.323 0.000 0.950 240 K CB -0.146 32.226 32.500 -0.212 0.000 0.781 240 K HN 0.356 nan 8.250 nan 0.000 0.486 241 V N -3.718 115.787 119.914 -0.680 0.000 3.562 241 V HA 0.071 4.169 4.120 -0.037 0.000 0.270 241 V C 1.505 177.173 176.094 -0.710 0.000 1.418 241 V CA -0.073 61.742 62.300 -0.810 0.000 1.033 241 V CB -0.019 31.071 31.823 -1.223 0.000 0.820 241 V HN -0.129 nan 8.190 nan 0.000 0.441 242 I N 2.228 122.420 120.570 -0.631 0.000 2.235 242 I HA 0.013 4.160 4.170 -0.037 0.000 0.241 242 I C 2.286 178.328 176.117 -0.123 0.000 1.085 242 I CA 1.605 62.621 61.300 -0.472 0.000 1.378 242 I CB -1.208 36.468 38.000 -0.540 0.000 1.076 242 I HN 0.372 nan 8.210 nan 0.000 0.415 243 D N 1.319 121.623 120.400 -0.159 0.000 2.127 243 D HA -0.216 4.401 4.640 -0.037 0.000 0.206 243 D C 1.100 177.373 176.300 -0.045 0.000 0.989 243 D CA 0.464 54.419 54.000 -0.075 0.000 0.877 243 D CB -0.906 39.840 40.800 -0.090 0.000 1.042 243 D HN -0.073 nan 8.370 nan 0.000 0.455 244 R N 0.647 121.095 120.500 -0.085 0.000 1.969 244 R HA -0.158 4.159 4.340 -0.037 0.000 0.201 244 R C 0.069 176.374 176.300 0.007 0.000 0.662 244 R CA 0.511 56.579 56.100 -0.053 0.000 0.536 244 R CB -1.065 29.185 30.300 -0.083 0.000 1.692 244 R HN 0.553 nan 8.270 nan 0.000 0.553 245 L N -3.027 118.200 121.223 0.008 0.000 5.141 245 L HA 0.249 4.566 4.340 -0.037 0.000 0.545 245 L C 0.532 177.406 176.870 0.006 0.000 0.710 245 L CA 0.982 55.834 54.840 0.020 0.000 2.339 245 L CB -0.992 41.088 42.059 0.034 0.000 2.242 245 L HN 0.266 nan 8.230 nan 0.000 0.555 246 G N -0.331 108.464 108.800 -0.008 0.000 2.552 246 G HA2 0.795 4.733 3.960 -0.037 0.000 0.324 246 G HA3 0.795 4.733 3.960 -0.037 0.000 0.324 246 G C -0.673 174.212 174.900 -0.025 0.000 1.217 246 G CA 0.017 45.107 45.100 -0.017 0.000 0.989 246 G HN 0.870 nan 8.290 nan 0.000 0.490 247 S N 0.000 115.685 115.700 -0.025 0.000 2.498 247 S HA 0.000 4.448 4.470 -0.037 0.000 0.327 247 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 247 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517