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 1nyt_1_B DATA FIRST_RESID 1 DATA SEQUENCE METYAVFGNP IAHSKSPFIH QQFAQQLNIE HPYGRVLAPI NDFINTLNAF DATA SEQUENCE FSAGGKGANV TVPFKEEAFA RADELTERAA LAGAVNTLMR LEDGRLLGDN DATA SEQUENCE TDGVGLLSDL ERLSFIRPGL RILLIGAGGA SRGVLLPLLS LDCAVTITNR DATA SEQUENCE TVSRAEELAK LFAHTGSIQA LSMDELEGHE FDLIINATSS GISGDIPAIP DATA SEQUENCE SSLIHPGIYC YDMFYQKGKT PFLAWCEQRG SKRNADGLGM LVAQAAHAFL DATA SEQUENCE LWHGVLPDVE PVIKQLQEEL S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 E N 1.671 121.870 120.200 -0.003 0.000 2.341 2 E HA 0.208 4.559 4.350 0.000 0.000 0.256 2 E C 0.306 176.887 176.600 -0.031 0.000 1.125 2 E CA 0.788 57.205 56.400 0.030 0.000 0.939 2 E CB 0.397 30.130 29.700 0.054 0.000 0.991 2 E HN 0.726 nan 8.360 nan 0.000 0.458 3 T N 1.505 116.011 114.554 -0.079 0.000 3.044 3 T HA 0.110 4.460 4.350 0.000 0.000 0.250 3 T C -0.141 174.148 174.700 -0.684 0.000 1.081 3 T CA 0.094 61.963 62.100 -0.385 0.000 1.040 3 T CB -0.139 68.480 68.868 -0.414 0.000 0.962 3 T HN 0.422 nan 8.240 nan 0.000 0.506 4 Y N 0.632 120.858 120.300 -0.123 0.000 2.545 4 Y HA 0.749 5.299 4.550 0.000 0.000 0.348 4 Y C -0.008 175.505 175.900 -0.645 0.000 1.002 4 Y CA -1.377 56.478 58.100 -0.408 0.000 1.039 4 Y CB 2.140 40.175 38.460 -0.709 0.000 1.271 4 Y HN 0.273 nan 8.280 nan 0.000 0.467 5 A N 0.763 123.091 122.820 -0.819 0.000 2.612 5 A HA 0.695 5.015 4.320 0.000 0.000 0.293 5 A C -2.162 175.004 177.584 -0.696 0.000 1.075 5 A CA -0.723 50.740 52.037 -0.957 0.000 0.680 5 A CB 1.445 19.791 19.000 -1.090 0.000 1.279 5 A HN 0.651 nan 8.150 nan 0.000 0.411 6 V N 1.071 120.737 119.914 -0.415 0.000 2.483 6 V HA 0.800 4.921 4.120 0.000 0.000 0.295 6 V C -1.539 174.427 176.094 -0.213 0.000 1.035 6 V CA -0.645 61.652 62.300 -0.005 0.000 0.896 6 V CB 0.941 32.936 31.823 0.287 0.000 0.986 6 V HN 0.658 nan 8.190 nan 0.000 0.447 7 F N 5.222 125.223 119.950 0.085 0.000 2.444 7 F HA 0.889 5.416 4.527 0.000 0.000 0.342 7 F C 0.729 176.689 175.800 0.266 0.000 1.121 7 F CA 0.159 58.253 58.000 0.157 0.000 0.997 7 F CB 2.195 41.346 39.000 0.252 0.000 1.130 7 F HN 0.786 nan 8.300 nan 0.000 0.454 8 G N 1.923 110.980 108.800 0.428 0.000 2.550 8 G HA2 0.380 4.340 3.960 0.000 0.000 0.293 8 G HA3 0.380 4.340 3.960 0.000 0.000 0.293 8 G C -2.313 172.775 174.900 0.312 0.000 1.402 8 G CA -0.788 44.531 45.100 0.365 0.000 0.784 8 G HN 0.454 nan 8.290 nan 0.000 0.482 9 N N 0.914 119.642 118.700 0.047 0.000 2.699 9 N HA 0.388 5.128 4.740 0.000 0.000 0.271 9 N C -2.840 172.624 175.510 -0.078 0.000 1.216 9 N CA -0.824 52.239 53.050 0.022 0.000 0.844 9 N CB 2.844 41.380 38.487 0.082 0.000 1.462 9 N HN 0.401 nan 8.380 nan 0.000 0.555 10 P HA 0.351 nan 4.420 nan 0.000 0.277 10 P C 0.208 177.533 177.300 0.042 0.000 1.271 10 P CA -0.362 62.751 63.100 0.022 0.000 0.795 10 P CB 1.766 33.486 31.700 0.032 0.000 1.101 11 I N -1.678 118.911 120.570 0.032 0.000 4.967 11 I HA 0.182 4.352 4.170 0.000 0.000 0.361 11 I C 1.876 177.980 176.117 -0.023 0.000 1.230 11 I CA 0.261 61.581 61.300 0.033 0.000 1.420 11 I CB -0.511 37.514 38.000 0.041 0.000 1.716 11 I HN 0.337 nan 8.210 nan 0.000 0.578 12 A N -0.013 122.739 122.820 -0.113 0.000 1.986 12 A HA -0.206 4.114 4.320 0.000 0.000 0.220 12 A C 1.692 179.036 177.584 -0.400 0.000 1.171 12 A CA 1.876 53.737 52.037 -0.293 0.000 0.640 12 A CB -0.784 17.939 19.000 -0.460 0.000 0.811 12 A HN 0.571 nan 8.150 nan 0.000 0.451 13 H N -0.763 118.319 119.070 0.019 0.000 2.549 13 H HA 0.206 4.762 4.556 0.000 0.000 0.279 13 H C 0.622 175.968 175.328 0.030 0.000 1.018 13 H CA 0.363 56.416 56.048 0.008 0.000 1.175 13 H CB -0.165 29.584 29.762 -0.021 0.000 1.485 13 H HN 0.422 nan 8.280 nan 0.000 0.543 14 S N 1.560 117.329 115.700 0.115 0.000 2.546 14 S HA -0.033 4.437 4.470 0.000 0.000 0.290 14 S C 1.316 176.007 174.600 0.151 0.000 1.290 14 S CA -0.198 58.089 58.200 0.145 0.000 1.069 14 S CB 0.540 63.828 63.200 0.146 0.000 0.846 14 S HN 0.262 nan 8.310 nan 0.000 0.495 15 K N 3.383 123.894 120.400 0.184 0.000 2.374 15 K HA 0.117 4.437 4.320 0.000 0.000 0.196 15 K C 1.902 178.585 176.600 0.138 0.000 1.023 15 K CA 0.136 56.527 56.287 0.172 0.000 1.103 15 K CB -0.054 32.560 32.500 0.190 0.000 0.848 15 K HN 0.552 nan 8.250 nan 0.000 0.528 16 S N 2.017 117.790 115.700 0.122 0.000 2.365 16 S HA -0.100 4.370 4.470 0.000 0.000 0.225 16 S C -0.960 173.492 174.600 -0.246 0.000 1.039 16 S CA 1.375 59.588 58.200 0.022 0.000 1.033 16 S CB -0.847 62.473 63.200 0.200 0.000 0.887 16 S HN 0.208 nan 8.310 nan 0.000 0.447 17 P HA -0.089 nan 4.420 nan 0.000 0.215 17 P C 1.322 178.578 177.300 -0.073 0.000 1.153 17 P CA 0.797 63.804 63.100 -0.155 0.000 0.853 17 P CB -0.072 31.720 31.700 0.153 0.000 0.788 18 F N 0.251 120.139 119.950 -0.105 0.000 2.095 18 F HA -0.182 4.345 4.527 0.000 0.000 0.298 18 F C 2.009 177.685 175.800 -0.206 0.000 1.104 18 F CA 1.483 59.417 58.000 -0.110 0.000 1.232 18 F CB -0.879 38.074 39.000 -0.078 0.000 0.987 18 F HN -0.241 nan 8.300 nan 0.000 0.475 19 I N -0.362 120.013 120.570 -0.324 0.000 2.179 19 I HA -0.354 3.816 4.170 0.000 0.000 0.242 19 I C 2.680 178.316 176.117 -0.803 0.000 1.088 19 I CA 1.752 62.661 61.300 -0.653 0.000 1.357 19 I CB -0.893 36.854 38.000 -0.421 0.000 1.051 19 I HN 0.280 nan 8.210 nan 0.000 0.409 20 H N 1.162 119.927 119.070 -0.510 0.000 2.352 20 H HA -0.234 4.323 4.556 0.000 0.000 0.299 20 H C 2.184 177.420 175.328 -0.152 0.000 1.097 20 H CA 2.088 58.017 56.048 -0.198 0.000 1.311 20 H CB -0.009 29.614 29.762 -0.232 0.000 1.377 20 H HN 0.440 nan 8.280 nan 0.000 0.504 21 Q N -0.040 119.665 119.800 -0.158 0.000 2.096 21 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 21 Q C 2.180 177.995 176.000 -0.308 0.000 0.982 21 Q CA 1.440 57.149 55.803 -0.156 0.000 0.850 21 Q CB 0.177 28.835 28.738 -0.133 0.000 0.901 21 Q HN 0.496 nan 8.270 nan 0.000 0.422 22 Q N -0.357 119.104 119.800 -0.565 0.000 2.079 22 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 22 Q C 2.014 177.823 176.000 -0.318 0.000 0.974 22 Q CA 1.102 56.597 55.803 -0.513 0.000 0.840 22 Q CB -0.378 27.915 28.738 -0.742 0.000 0.898 22 Q HN 0.401 nan 8.270 nan 0.000 0.430 23 F N 0.855 120.525 119.950 -0.466 0.000 2.171 23 F HA -0.092 4.435 4.527 0.000 0.000 0.300 23 F C 2.428 177.886 175.800 -0.570 0.000 1.090 23 F CA 0.684 58.284 58.000 -0.667 0.000 1.293 23 F CB -1.293 37.031 39.000 -1.128 0.000 1.013 23 F HN 0.052 nan 8.300 nan 0.000 0.486 24 A N -0.367 122.343 122.820 -0.183 0.000 1.930 24 A HA -0.207 4.114 4.320 0.000 0.000 0.217 24 A C 2.180 179.730 177.584 -0.057 0.000 1.175 24 A CA 1.453 53.470 52.037 -0.034 0.000 0.627 24 A CB -0.775 18.216 19.000 -0.016 0.000 0.815 24 A HN 0.444 nan 8.150 nan 0.000 0.443 25 Q N -0.648 119.098 119.800 -0.091 0.000 2.084 25 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 25 Q C 2.288 178.247 176.000 -0.068 0.000 0.978 25 Q CA 1.617 57.375 55.803 -0.075 0.000 0.844 25 Q CB -0.239 28.447 28.738 -0.087 0.000 0.898 25 Q HN 0.756 nan 8.270 nan 0.000 0.426 26 Q N 0.142 119.890 119.800 -0.086 0.000 2.152 26 Q HA -0.152 4.189 4.340 0.000 0.000 0.206 26 Q C 1.575 177.539 176.000 -0.060 0.000 0.985 26 Q CA 1.082 56.839 55.803 -0.076 0.000 0.863 26 Q CB 0.043 28.722 28.738 -0.098 0.000 0.904 26 Q HN 0.370 nan 8.270 nan 0.000 0.422 27 L N -0.558 120.635 121.223 -0.050 0.000 2.693 27 L HA 0.162 4.502 4.340 0.000 0.000 0.235 27 L C -0.464 176.408 176.870 0.003 0.000 1.127 27 L CA -0.212 54.623 54.840 -0.008 0.000 0.914 27 L CB 0.081 42.166 42.059 0.043 0.000 1.193 27 L HN 0.227 nan 8.230 nan 0.000 0.502 28 N N 0.576 119.266 118.700 -0.016 0.000 2.740 28 N HA -0.212 4.528 4.740 0.000 0.000 0.248 28 N C -0.107 175.380 175.510 -0.038 0.000 1.062 28 N CA 0.350 53.385 53.050 -0.025 0.000 0.704 28 N CB -1.105 37.372 38.487 -0.017 0.000 0.968 28 N HN 0.300 nan 8.380 nan 0.000 0.547 29 I N 0.548 121.089 120.570 -0.049 0.000 2.997 29 I HA 0.105 4.276 4.170 0.000 0.000 0.329 29 I C -0.195 175.780 176.117 -0.237 0.000 1.367 29 I CA -0.389 60.846 61.300 -0.109 0.000 0.902 29 I CB 0.329 38.296 38.000 -0.055 0.000 2.104 29 I HN 0.095 nan 8.210 nan 0.000 0.581 30 E N 1.943 121.983 120.200 -0.265 0.000 2.324 30 E HA 0.310 4.660 4.350 0.000 0.000 0.271 30 E C -0.938 175.418 176.600 -0.407 0.000 1.028 30 E CA 0.479 56.763 56.400 -0.195 0.000 0.890 30 E CB 0.457 30.100 29.700 -0.094 0.000 1.004 30 E HN 0.321 nan 8.360 nan 0.000 0.431 31 H N 1.548 120.739 119.070 0.202 0.000 2.996 31 H HA 0.333 4.889 4.556 0.000 0.000 0.368 31 H C -2.318 173.176 175.328 0.277 0.000 1.185 31 H CA -2.168 54.031 56.048 0.252 0.000 1.160 31 H CB 1.417 31.397 29.762 0.363 0.000 1.820 31 H HN 0.402 nan 8.280 nan 0.000 0.547 32 P HA 0.025 nan 4.420 nan 0.000 0.271 32 P C -1.384 176.093 177.300 0.296 0.000 1.216 32 P CA 0.012 63.269 63.100 0.261 0.000 0.771 32 P CB 0.486 32.289 31.700 0.171 0.000 0.864 33 Y N 1.996 122.358 120.300 0.102 0.000 2.331 33 Y HA 0.601 5.151 4.550 0.000 0.000 0.326 33 Y C -0.105 175.808 175.900 0.022 0.000 1.020 33 Y CA -0.506 57.612 58.100 0.029 0.000 1.136 33 Y CB 1.460 39.866 38.460 -0.089 0.000 1.157 33 Y HN 0.579 nan 8.280 nan 0.000 0.444 34 G N 4.689 113.542 108.800 0.088 0.000 2.735 34 G HA2 0.651 4.611 3.960 0.000 0.000 0.301 34 G HA3 0.651 4.611 3.960 0.000 0.000 0.301 34 G C -1.320 173.551 174.900 -0.048 0.000 1.279 34 G CA -1.309 43.820 45.100 0.047 0.000 1.019 34 G HN 0.578 nan 8.290 nan 0.000 0.497 35 R N -1.156 119.305 120.500 -0.064 0.000 2.474 35 R HA 0.601 4.942 4.340 0.000 0.000 0.295 35 R C -1.184 174.962 176.300 -0.256 0.000 0.980 35 R CA -0.577 55.451 56.100 -0.121 0.000 0.934 35 R CB 2.169 32.445 30.300 -0.040 0.000 1.101 35 R HN 0.219 nan 8.270 nan 0.000 0.469 36 V N 3.934 123.624 119.914 -0.372 0.000 2.482 36 V HA 0.177 4.297 4.120 0.000 0.000 0.295 36 V C -0.860 175.159 176.094 -0.125 0.000 1.026 36 V CA -0.843 61.239 62.300 -0.363 0.000 0.856 36 V CB 1.738 33.078 31.823 -0.805 0.000 1.001 36 V HN 0.510 nan 8.190 nan 0.000 0.424 37 L N 5.528 126.735 121.223 -0.026 0.000 2.363 37 L HA 0.674 5.014 4.340 0.000 0.000 0.286 37 L C 0.677 177.628 176.870 0.135 0.000 1.106 37 L CA 0.303 55.187 54.840 0.073 0.000 0.859 37 L CB 0.335 42.421 42.059 0.045 0.000 1.223 37 L HN 0.772 nan 8.230 nan 0.000 0.446 38 A N 7.143 130.120 122.820 0.261 0.000 2.328 38 A HA 0.659 4.979 4.320 0.000 0.000 0.284 38 A C -2.377 175.376 177.584 0.281 0.000 1.160 38 A CA -1.409 50.777 52.037 0.248 0.000 0.818 38 A CB -0.276 18.861 19.000 0.228 0.000 1.087 38 A HN 0.632 nan 8.150 nan 0.000 0.504 39 P HA -0.001 nan 4.420 nan 0.000 0.266 39 P C 1.055 178.528 177.300 0.288 0.000 1.195 39 P CA -0.361 62.854 63.100 0.191 0.000 0.768 39 P CB 0.381 32.150 31.700 0.114 0.000 0.838 40 I N 2.104 122.854 120.570 0.299 0.000 2.315 40 I HA -0.240 3.930 4.170 0.000 0.000 0.251 40 I C 1.484 177.776 176.117 0.292 0.000 1.125 40 I CA 2.060 63.576 61.300 0.359 0.000 1.392 40 I CB -1.324 36.785 38.000 0.182 0.000 1.065 40 I HN 0.509 nan 8.210 nan 0.000 0.424 41 N N -0.624 118.181 118.700 0.176 0.000 2.270 41 N HA -0.066 4.674 4.740 0.000 0.000 0.198 41 N C 0.451 176.012 175.510 0.086 0.000 1.117 41 N CA 0.310 53.433 53.050 0.122 0.000 0.845 41 N CB -0.063 38.474 38.487 0.084 0.000 0.980 41 N HN 0.214 nan 8.380 nan 0.000 0.486 42 D N -1.226 119.220 120.400 0.078 0.000 2.636 42 D HA 0.132 4.772 4.640 0.000 0.000 0.270 42 D C 0.322 176.590 176.300 -0.053 0.000 1.430 42 D CA -0.502 53.507 54.000 0.015 0.000 0.796 42 D CB -0.230 40.582 40.800 0.020 0.000 1.117 42 D HN 0.034 nan 8.370 nan 0.000 0.480 43 F N 1.132 120.919 119.950 -0.272 0.000 2.075 43 F HA -0.103 4.425 4.527 0.000 0.000 0.297 43 F C 1.555 177.164 175.800 -0.317 0.000 1.113 43 F CA 1.385 59.074 58.000 -0.518 0.000 1.218 43 F CB -0.070 38.232 39.000 -1.163 0.000 0.984 43 F HN -0.022 nan 8.300 nan 0.000 0.472 44 I N 1.045 121.318 120.570 -0.495 0.000 2.226 44 I HA -0.292 3.878 4.170 0.000 0.000 0.245 44 I C 1.950 177.835 176.117 -0.386 0.000 1.100 44 I CA 1.283 62.260 61.300 -0.538 0.000 1.374 44 I CB -1.648 36.217 38.000 -0.224 0.000 1.057 44 I HN 0.238 nan 8.210 nan 0.000 0.413 45 N N 0.478 119.038 118.700 -0.232 0.000 2.244 45 N HA -0.117 4.624 4.740 0.000 0.000 0.183 45 N C 1.830 177.251 175.510 -0.148 0.000 1.016 45 N CA 1.432 54.392 53.050 -0.149 0.000 0.866 45 N CB -0.547 37.890 38.487 -0.084 0.000 0.980 45 N HN 0.326 nan 8.380 nan 0.000 0.430 46 T N 1.378 115.822 114.554 -0.183 0.000 2.737 46 T HA -0.048 4.302 4.350 0.000 0.000 0.265 46 T C 1.969 176.575 174.700 -0.157 0.000 1.038 46 T CA 0.468 62.509 62.100 -0.099 0.000 1.144 46 T CB -0.313 68.537 68.868 -0.030 0.000 0.866 46 T HN 0.076 nan 8.240 nan 0.000 0.434 47 L N 1.660 122.587 121.223 -0.493 0.000 2.046 47 L HA -0.050 4.290 4.340 0.000 0.000 0.208 47 L C 2.080 178.838 176.870 -0.187 0.000 1.077 47 L CA 1.727 56.171 54.840 -0.661 0.000 0.747 47 L CB -0.664 40.776 42.059 -1.031 0.000 0.896 47 L HN 0.146 nan 8.230 nan 0.000 0.432 48 N N -0.795 117.811 118.700 -0.156 0.000 2.188 48 N HA -0.135 4.605 4.740 0.000 0.000 0.184 48 N C 1.797 177.315 175.510 0.013 0.000 1.018 48 N CA 1.304 54.338 53.050 -0.027 0.000 0.858 48 N CB -0.179 38.263 38.487 -0.075 0.000 0.989 48 N HN 0.497 nan 8.380 nan 0.000 0.426 49 A N -0.127 122.687 122.820 -0.009 0.000 1.902 49 A HA -0.131 4.190 4.320 0.000 0.000 0.217 49 A C 2.076 179.675 177.584 0.025 0.000 1.181 49 A CA 1.175 53.216 52.037 0.007 0.000 0.623 49 A CB -1.132 17.874 19.000 0.010 0.000 0.818 49 A HN 0.472 nan 8.150 nan 0.000 0.443 50 F N -0.190 119.691 119.950 -0.115 0.000 2.065 50 F HA -0.220 4.308 4.527 0.000 0.000 0.298 50 F C 1.843 177.499 175.800 -0.240 0.000 1.112 50 F CA 2.002 59.889 58.000 -0.189 0.000 1.212 50 F CB -0.474 38.414 39.000 -0.187 0.000 0.975 50 F HN 0.200 nan 8.300 nan 0.000 0.476 51 F N 0.250 120.093 119.950 -0.177 0.000 2.325 51 F HA -0.076 4.451 4.527 0.000 0.000 0.299 51 F C 2.641 178.291 175.800 -0.249 0.000 1.090 51 F CA 1.363 59.181 58.000 -0.302 0.000 1.392 51 F CB -1.105 37.804 39.000 -0.150 0.000 1.053 51 F HN -0.092 nan 8.300 nan 0.000 0.521 52 S N -0.564 115.133 115.700 -0.005 0.000 2.453 52 S HA 0.032 4.502 4.470 0.000 0.000 0.231 52 S C 1.952 176.500 174.600 -0.087 0.000 1.005 52 S CA 0.800 58.974 58.200 -0.042 0.000 0.949 52 S CB -0.288 62.894 63.200 -0.030 0.000 0.774 52 S HN 0.285 nan 8.310 nan 0.000 0.510 53 A N 0.118 122.857 122.820 -0.135 0.000 2.423 53 A HA 0.606 4.926 4.320 0.000 0.000 0.246 53 A C 1.365 178.825 177.584 -0.207 0.000 1.278 53 A CA 0.468 52.420 52.037 -0.142 0.000 0.903 53 A CB -0.304 18.628 19.000 -0.113 0.000 0.997 53 A HN 0.642 nan 8.150 nan 0.000 0.510 54 G N -1.745 106.895 108.800 -0.266 0.000 2.227 54 G HA2 0.030 3.990 3.960 0.000 0.000 0.168 54 G HA3 0.030 3.990 3.960 0.000 0.000 0.168 54 G C 0.689 175.309 174.900 -0.466 0.000 1.006 54 G CA -0.050 44.877 45.100 -0.288 0.000 0.684 54 G HN 1.291 nan 8.290 nan 0.000 0.489 55 G N 0.078 108.380 108.800 -0.831 0.000 2.491 55 G HA2 0.439 4.400 3.960 0.000 0.000 0.238 55 G HA3 0.439 4.400 3.960 0.000 0.000 0.238 55 G C 0.674 175.198 174.900 -0.626 0.000 1.277 55 G CA 0.909 45.181 45.100 -1.382 0.000 0.851 55 G HN 0.451 nan 8.290 nan 0.000 0.573 56 K N 0.580 120.602 120.400 -0.631 0.000 2.306 56 K HA 0.306 4.626 4.320 0.000 0.000 0.200 56 K C 0.983 177.443 176.600 -0.233 0.000 1.083 56 K CA 0.917 56.940 56.287 -0.440 0.000 0.959 56 K CB 0.437 32.507 32.500 -0.717 0.000 0.994 56 K HN 0.708 nan 8.250 nan 0.000 0.492 57 G N -0.643 107.838 108.800 -0.531 0.000 2.696 57 G HA2 0.706 4.667 3.960 0.000 0.000 0.295 57 G HA3 0.706 4.667 3.960 0.000 0.000 0.295 57 G C -1.742 173.160 174.900 0.003 0.000 1.398 57 G CA -0.378 44.580 45.100 -0.237 0.000 0.920 57 G HN 0.255 nan 8.290 nan 0.000 0.492 58 A N 1.079 124.171 122.820 0.453 0.000 2.449 58 A HA 0.784 5.104 4.320 0.000 0.000 0.302 58 A C -0.870 177.104 177.584 0.650 0.000 1.048 58 A CA -0.791 51.479 52.037 0.389 0.000 0.708 58 A CB 2.075 21.246 19.000 0.286 0.000 1.274 58 A HN 0.651 nan 8.150 nan 0.000 0.410 59 N N 0.520 119.557 118.700 0.562 0.000 2.466 59 N HA 0.645 5.385 4.740 0.000 0.000 0.294 59 N C -1.390 174.398 175.510 0.462 0.000 1.129 59 N CA -0.235 53.137 53.050 0.536 0.000 0.931 59 N CB 1.701 40.535 38.487 0.578 0.000 1.193 59 N HN 0.375 nan 8.380 nan 0.000 0.500 60 V N 1.400 121.542 119.914 0.380 0.000 2.525 60 V HA 0.414 4.534 4.120 0.000 0.000 0.299 60 V C 0.410 176.646 176.094 0.237 0.000 1.034 60 V CA -0.679 61.822 62.300 0.335 0.000 0.863 60 V CB 1.255 33.256 31.823 0.297 0.000 0.999 60 V HN 0.789 nan 8.190 nan 0.000 0.423 61 T N 2.589 117.271 114.554 0.213 0.000 2.768 61 T HA 0.528 4.878 4.350 0.000 0.000 0.268 61 T C -0.170 174.530 174.700 -0.001 0.000 0.969 61 T CA -0.309 61.865 62.100 0.124 0.000 1.008 61 T CB 1.869 70.823 68.868 0.143 0.000 1.371 61 T HN 0.578 nan 8.240 nan 0.000 0.587 62 V N 3.984 123.866 119.914 -0.053 0.000 2.720 62 V HA 0.275 4.395 4.120 0.000 0.000 0.307 62 V C -1.767 174.057 176.094 -0.451 0.000 1.071 62 V CA -0.668 61.522 62.300 -0.183 0.000 1.199 62 V CB 1.103 32.857 31.823 -0.115 0.000 0.900 62 V HN 0.763 nan 8.190 nan 0.000 0.494 63 P HA 0.259 nan 4.420 nan 0.000 0.270 63 P C 0.046 177.083 177.300 -0.438 0.000 1.754 63 P CA 0.135 62.919 63.100 -0.528 0.000 1.202 63 P CB -0.236 31.183 31.700 -0.468 0.000 1.592 64 F N -0.162 119.649 119.950 -0.231 0.000 2.653 64 F HA 0.333 4.861 4.527 0.000 0.000 0.304 64 F C 1.892 177.522 175.800 -0.284 0.000 1.092 64 F CA -0.372 57.363 58.000 -0.442 0.000 1.279 64 F CB 0.355 38.651 39.000 -1.174 0.000 1.044 64 F HN -0.159 nan 8.300 nan 0.000 0.564 65 K N 0.796 121.215 120.400 0.032 0.000 2.155 65 K HA -0.106 4.214 4.320 0.000 0.000 0.203 65 K C 1.510 178.200 176.600 0.150 0.000 1.052 65 K CA 1.135 57.479 56.287 0.095 0.000 0.948 65 K CB -0.040 32.505 32.500 0.075 0.000 0.728 65 K HN 0.363 nan 8.250 nan 0.000 0.448 66 E N 0.997 121.271 120.200 0.123 0.000 2.107 66 E HA -0.149 4.201 4.350 0.000 0.000 0.191 66 E C 1.761 178.516 176.600 0.258 0.000 0.982 66 E CA 0.798 57.300 56.400 0.170 0.000 0.809 66 E CB 0.103 29.860 29.700 0.094 0.000 0.756 66 E HN 0.340 nan 8.360 nan 0.000 0.459 67 E N 0.940 121.280 120.200 0.234 0.000 2.077 67 E HA -0.188 4.162 4.350 0.000 0.000 0.193 67 E C 2.113 178.927 176.600 0.357 0.000 0.989 67 E CA 0.939 57.516 56.400 0.295 0.000 0.800 67 E CB -0.123 29.797 29.700 0.367 0.000 0.746 67 E HN 0.200 nan 8.360 nan 0.000 0.452 68 A N 1.115 124.179 122.820 0.406 0.000 1.933 68 A HA -0.192 4.129 4.320 0.000 0.000 0.218 68 A C 1.976 179.711 177.584 0.251 0.000 1.175 68 A CA 1.104 53.372 52.037 0.384 0.000 0.628 68 A CB -0.715 18.512 19.000 0.379 0.000 0.814 68 A HN 0.355 nan 8.150 nan 0.000 0.444 69 F N 1.180 121.208 119.950 0.130 0.000 2.102 69 F HA -0.091 4.436 4.527 0.000 0.000 0.298 69 F C 2.441 178.281 175.800 0.066 0.000 1.105 69 F CA 1.328 59.380 58.000 0.087 0.000 1.239 69 F CB -0.493 38.553 39.000 0.075 0.000 0.991 69 F HN 0.234 nan 8.300 nan 0.000 0.474 70 A N 0.300 123.120 122.820 -0.000 0.000 1.972 70 A HA -0.197 4.123 4.320 0.000 0.000 0.219 70 A C 2.174 179.682 177.584 -0.126 0.000 1.169 70 A CA 1.799 53.771 52.037 -0.108 0.000 0.635 70 A CB -0.734 18.304 19.000 0.065 0.000 0.810 70 A HN 0.441 nan 8.150 nan 0.000 0.446 71 R N 0.511 120.980 120.500 -0.053 0.000 2.119 71 R HA 0.222 4.563 4.340 0.000 0.000 0.222 71 R C 1.028 177.259 176.300 -0.114 0.000 1.088 71 R CA 0.923 56.980 56.100 -0.071 0.000 0.984 71 R CB -1.005 29.264 30.300 -0.052 0.000 0.884 71 R HN 0.357 nan 8.270 nan 0.000 0.447 72 A N 1.151 123.896 122.820 -0.124 0.000 2.565 72 A HA -0.013 4.307 4.320 0.000 0.000 0.237 72 A C 0.215 177.707 177.584 -0.154 0.000 1.053 72 A CA 0.478 52.438 52.037 -0.129 0.000 0.755 72 A CB 0.109 19.044 19.000 -0.108 0.000 0.980 72 A HN 0.501 nan 8.150 nan 0.000 0.506 73 D N 0.424 120.745 120.400 -0.132 0.000 2.240 73 D HA 0.033 4.673 4.640 0.000 0.000 0.206 73 D C 0.125 176.366 176.300 -0.098 0.000 0.963 73 D CA 1.005 54.935 54.000 -0.117 0.000 0.863 73 D CB 0.409 41.142 40.800 -0.111 0.000 0.973 73 D HN 0.632 nan 8.370 nan 0.000 0.501 74 E N 0.237 120.386 120.200 -0.085 0.000 2.367 74 E HA 0.537 4.887 4.350 0.000 0.000 0.273 74 E C -0.590 175.988 176.600 -0.037 0.000 0.903 74 E CA -0.604 55.763 56.400 -0.055 0.000 0.764 74 E CB 2.910 32.586 29.700 -0.041 0.000 1.252 74 E HN -0.039 nan 8.360 nan 0.000 0.446 75 L N 0.846 122.064 121.223 -0.009 0.000 2.401 75 L HA 0.402 4.742 4.340 0.000 0.000 0.266 75 L C 0.469 177.368 176.870 0.050 0.000 0.991 75 L CA -0.950 53.911 54.840 0.036 0.000 0.818 75 L CB 2.158 44.259 42.059 0.069 0.000 1.321 75 L HN 0.594 nan 8.230 nan 0.000 0.413 76 T N -2.880 111.712 114.554 0.062 0.000 2.856 76 T HA 0.069 4.419 4.350 0.000 0.000 0.306 76 T C 0.878 175.621 174.700 0.071 0.000 1.062 76 T CA -0.366 61.768 62.100 0.056 0.000 1.083 76 T CB 1.288 70.186 68.868 0.051 0.000 0.984 76 T HN 0.735 nan 8.240 nan 0.000 0.542 77 E N 0.749 120.984 120.200 0.058 0.000 2.085 77 E HA -0.229 4.121 4.350 0.000 0.000 0.194 77 E C 2.445 179.091 176.600 0.076 0.000 0.994 77 E CA 1.399 57.838 56.400 0.065 0.000 0.801 77 E CB -0.053 29.677 29.700 0.050 0.000 0.743 77 E HN 0.767 nan 8.360 nan 0.000 0.453 78 R N 0.185 120.721 120.500 0.059 0.000 2.096 78 R HA -0.066 4.274 4.340 0.000 0.000 0.235 78 R C 2.202 178.549 176.300 0.077 0.000 1.127 78 R CA 1.329 57.460 56.100 0.052 0.000 0.968 78 R CB -0.490 29.822 30.300 0.020 0.000 0.861 78 R HN 0.039 nan 8.270 nan 0.000 0.440 79 A N 1.664 124.546 122.820 0.103 0.000 1.929 79 A HA 0.107 4.427 4.320 0.000 0.000 0.216 79 A C 2.547 180.262 177.584 0.219 0.000 1.176 79 A CA 1.279 53.409 52.037 0.155 0.000 0.628 79 A CB -0.603 18.509 19.000 0.188 0.000 0.816 79 A HN 0.518 nan 8.150 nan 0.000 0.444 80 A N -0.063 122.893 122.820 0.225 0.000 1.908 80 A HA -0.075 4.245 4.320 0.000 0.000 0.218 80 A C 2.130 179.821 177.584 0.178 0.000 1.181 80 A CA 1.585 53.794 52.037 0.287 0.000 0.627 80 A CB -0.590 18.520 19.000 0.184 0.000 0.818 80 A HN 0.477 nan 8.150 nan 0.000 0.445 81 L N -1.197 120.108 121.223 0.136 0.000 2.156 81 L HA -0.078 4.262 4.340 0.000 0.000 0.208 81 L C 2.974 179.955 176.870 0.185 0.000 1.095 81 L CA 0.795 55.730 54.840 0.158 0.000 0.770 81 L CB -0.465 41.714 42.059 0.199 0.000 0.914 81 L HN 0.430 nan 8.230 nan 0.000 0.439 82 A N -0.083 122.806 122.820 0.115 0.000 1.968 82 A HA 0.098 4.418 4.320 0.000 0.000 0.217 82 A C 1.887 179.391 177.584 -0.134 0.000 1.169 82 A CA 1.073 53.172 52.037 0.103 0.000 0.638 82 A CB -0.672 18.353 19.000 0.041 0.000 0.812 82 A HN 0.497 nan 8.150 nan 0.000 0.446 83 G N -2.216 106.284 108.800 -0.500 0.000 2.198 83 G HA2 0.183 4.143 3.960 0.000 0.000 0.260 83 G HA3 0.183 4.143 3.960 0.000 0.000 0.260 83 G C 0.166 174.532 174.900 -0.891 0.000 1.025 83 G CA 0.644 44.949 45.100 -1.326 0.000 0.769 83 G HN 1.851 nan 8.290 nan 0.000 0.507 84 A N -1.385 121.230 122.820 -0.342 0.000 2.520 84 A HA 0.843 5.163 4.320 0.000 0.000 0.298 84 A C -0.788 176.882 177.584 0.144 0.000 1.051 84 A CA -0.189 51.841 52.037 -0.013 0.000 0.690 84 A CB 2.321 21.317 19.000 -0.007 0.000 1.281 84 A HN 1.303 nan 8.150 nan 0.000 0.402 85 V N 3.186 123.233 119.914 0.222 0.000 2.531 85 V HA 0.408 4.528 4.120 0.000 0.000 0.301 85 V C 0.083 176.297 176.094 0.200 0.000 1.034 85 V CA -0.334 62.101 62.300 0.226 0.000 0.865 85 V CB 1.877 33.862 31.823 0.270 0.000 0.995 85 V HN 1.039 nan 8.190 nan 0.000 0.424 86 N N 1.648 120.457 118.700 0.181 0.000 2.171 86 N HA 0.098 4.839 4.740 0.000 0.000 0.212 86 N C -0.129 175.528 175.510 0.244 0.000 1.184 86 N CA -0.200 52.970 53.050 0.199 0.000 0.888 86 N CB 1.498 40.081 38.487 0.160 0.000 1.038 86 N HN 0.522 nan 8.380 nan 0.000 0.517 87 T N 1.327 116.022 114.554 0.235 0.000 3.011 87 T HA 0.522 4.872 4.350 0.000 0.000 0.303 87 T C -0.858 174.027 174.700 0.309 0.000 0.997 87 T CA -0.469 61.796 62.100 0.274 0.000 1.007 87 T CB 1.825 70.742 68.868 0.081 0.000 1.017 87 T HN 0.013 nan 8.240 nan 0.000 0.443 88 L N 2.859 124.364 121.223 0.470 0.000 2.341 88 L HA 0.798 5.138 4.340 0.000 0.000 0.267 88 L C -0.521 176.684 176.870 0.558 0.000 1.009 88 L CA -0.893 54.183 54.840 0.393 0.000 0.819 88 L CB 2.340 44.605 42.059 0.344 0.000 1.323 88 L HN 0.542 nan 8.230 nan 0.000 0.425 89 M N 2.292 122.074 119.600 0.303 0.000 2.326 89 M HA 0.431 4.912 4.480 0.000 0.000 0.292 89 M C -1.104 175.185 176.300 -0.019 0.000 1.081 89 M CA -0.534 54.935 55.300 0.283 0.000 0.919 89 M CB 2.203 35.016 32.600 0.354 0.000 1.634 89 M HN 0.541 nan 8.290 nan 0.000 0.451 90 R N 4.885 125.335 120.500 -0.083 0.000 2.267 90 R HA 0.472 4.812 4.340 0.000 0.000 0.319 90 R C -1.126 175.117 176.300 -0.095 0.000 1.067 90 R CA -0.240 55.729 56.100 -0.219 0.000 0.936 90 R CB 0.428 30.610 30.300 -0.197 0.000 1.006 90 R HN 0.801 nan 8.270 nan 0.000 0.452 91 L N 3.441 124.604 121.223 -0.100 0.000 2.479 91 L HA 0.106 4.447 4.340 0.000 0.000 0.248 91 L C 1.617 178.453 176.870 -0.056 0.000 1.205 91 L CA -0.187 54.620 54.840 -0.055 0.000 0.817 91 L CB 0.561 42.589 42.059 -0.053 0.000 1.162 91 L HN 0.708 nan 8.230 nan 0.000 0.486 92 E N 0.415 120.593 120.200 -0.037 0.000 2.204 92 E HA -0.215 4.135 4.350 0.000 0.000 0.195 92 E C 0.806 177.380 176.600 -0.043 0.000 0.990 92 E CA 1.302 57.681 56.400 -0.035 0.000 0.821 92 E CB -0.034 29.653 29.700 -0.022 0.000 0.750 92 E HN 0.677 nan 8.360 nan 0.000 0.477 93 D N -1.009 119.362 120.400 -0.048 0.000 2.340 93 D HA 0.031 4.671 4.640 0.000 0.000 0.220 93 D C 1.291 177.551 176.300 -0.067 0.000 1.039 93 D CA 0.694 54.663 54.000 -0.051 0.000 0.866 93 D CB 0.222 40.994 40.800 -0.046 0.000 0.913 93 D HN 0.181 nan 8.370 nan 0.000 0.523 94 G N 0.308 109.059 108.800 -0.083 0.000 2.179 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 94 G C 0.335 175.149 174.900 -0.143 0.000 0.977 94 G CA -0.022 45.014 45.100 -0.107 0.000 0.641 94 G HN 0.457 nan 8.290 nan 0.000 0.533 95 R N -0.114 120.310 120.500 -0.127 0.000 2.594 95 R HA 0.524 4.864 4.340 0.000 0.000 0.272 95 R C 0.436 176.620 176.300 -0.195 0.000 1.074 95 R CA -0.227 55.789 56.100 -0.140 0.000 1.105 95 R CB 0.541 30.781 30.300 -0.100 0.000 1.008 95 R HN 0.260 nan 8.270 nan 0.000 0.472 96 L N 4.113 125.197 121.223 -0.232 0.000 2.264 96 L HA 0.264 4.604 4.340 0.000 0.000 0.289 96 L C -0.302 176.472 176.870 -0.159 0.000 1.044 96 L CA -0.878 53.785 54.840 -0.296 0.000 0.807 96 L CB 0.936 42.761 42.059 -0.390 0.000 1.192 96 L HN 0.317 nan 8.230 nan 0.000 0.425 97 L N 3.504 124.665 121.223 -0.104 0.000 2.319 97 L HA 0.540 4.881 4.340 0.000 0.000 0.280 97 L C 0.415 177.296 176.870 0.018 0.000 1.099 97 L CA 0.300 55.123 54.840 -0.028 0.000 0.828 97 L CB 1.128 43.191 42.059 0.008 0.000 1.150 97 L HN 0.539 nan 8.230 nan 0.000 0.442 98 G N 3.336 112.155 108.800 0.031 0.000 2.343 98 G HA2 0.488 4.449 3.960 0.000 0.000 0.319 98 G HA3 0.488 4.449 3.960 0.000 0.000 0.319 98 G C -1.309 173.654 174.900 0.105 0.000 1.126 98 G CA -0.318 44.834 45.100 0.086 0.000 0.889 98 G HN 0.631 nan 8.290 nan 0.000 0.457 99 D N -0.054 120.418 120.400 0.120 0.000 2.531 99 D HA 0.375 5.015 4.640 0.000 0.000 0.244 99 D C -0.998 175.364 176.300 0.103 0.000 1.090 99 D CA -0.727 53.329 54.000 0.093 0.000 0.989 99 D CB 2.108 42.940 40.800 0.054 0.000 1.433 99 D HN 0.245 nan 8.370 nan 0.000 0.492 100 N N 0.145 118.888 118.700 0.073 0.000 2.491 100 N HA 0.176 4.916 4.740 0.000 0.000 0.274 100 N C -0.184 175.340 175.510 0.023 0.000 1.023 100 N CA -0.169 52.918 53.050 0.062 0.000 0.902 100 N CB 1.400 39.921 38.487 0.057 0.000 1.267 100 N HN 0.435 nan 8.380 nan 0.000 0.503 101 T N -0.849 113.721 114.554 0.028 0.000 3.054 101 T HA 0.141 4.491 4.350 0.000 0.000 0.255 101 T C 0.740 175.442 174.700 0.005 0.000 1.035 101 T CA 0.068 62.172 62.100 0.006 0.000 0.941 101 T CB 0.384 69.272 68.868 0.032 0.000 1.026 101 T HN 0.188 nan 8.240 nan 0.000 0.533 102 D N 2.241 122.654 120.400 0.022 0.000 2.117 102 D HA 0.005 4.645 4.640 0.000 0.000 0.197 102 D C 2.319 178.601 176.300 -0.030 0.000 0.987 102 D CA 1.554 55.564 54.000 0.017 0.000 0.829 102 D CB -0.696 40.124 40.800 0.032 0.000 0.961 102 D HN 0.551 nan 8.370 nan 0.000 0.460 103 G N 0.830 109.600 108.800 -0.051 0.000 2.433 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 103 G C 1.764 176.590 174.900 -0.123 0.000 1.186 103 G CA 0.905 45.954 45.100 -0.086 0.000 0.779 103 G HN 0.302 nan 8.290 nan 0.000 0.543 104 V N 1.495 121.312 119.914 -0.163 0.000 2.490 104 V HA -0.003 4.117 4.120 0.000 0.000 0.250 104 V C 2.797 178.735 176.094 -0.259 0.000 1.061 104 V CA 2.680 64.814 62.300 -0.277 0.000 1.064 104 V CB -0.751 30.794 31.823 -0.465 0.000 0.670 104 V HN 0.371 nan 8.190 nan 0.000 0.461 105 G N -0.306 108.403 108.800 -0.150 0.000 2.404 105 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 105 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 105 G C 1.499 176.371 174.900 -0.047 0.000 1.174 105 G CA 1.108 46.182 45.100 -0.043 0.000 0.780 105 G HN 0.513 nan 8.290 nan 0.000 0.537 106 L N 0.048 121.227 121.223 -0.074 0.000 2.027 106 L HA 0.115 4.455 4.340 0.000 0.000 0.206 106 L C 2.531 179.304 176.870 -0.161 0.000 1.074 106 L CA 1.482 56.245 54.840 -0.129 0.000 0.745 106 L CB -0.578 41.389 42.059 -0.153 0.000 0.898 106 L HN 0.177 nan 8.230 nan 0.000 0.433 107 L N -1.009 120.130 121.223 -0.140 0.000 2.083 107 L HA -0.153 4.187 4.340 0.000 0.000 0.209 107 L C 2.493 179.305 176.870 -0.097 0.000 1.083 107 L CA 1.918 56.682 54.840 -0.126 0.000 0.752 107 L CB -0.811 41.178 42.059 -0.117 0.000 0.899 107 L HN 0.307 nan 8.230 nan 0.000 0.433 108 S N -0.531 115.118 115.700 -0.084 0.000 2.359 108 S HA -0.242 4.229 4.470 0.000 0.000 0.224 108 S C 1.673 176.259 174.600 -0.024 0.000 1.035 108 S CA 1.586 59.766 58.200 -0.033 0.000 1.018 108 S CB -0.477 62.730 63.200 0.011 0.000 0.876 108 S HN 0.613 nan 8.310 nan 0.000 0.448 109 D N 1.111 121.490 120.400 -0.035 0.000 2.117 109 D HA -0.016 4.624 4.640 0.000 0.000 0.198 109 D C 1.847 178.107 176.300 -0.066 0.000 0.982 109 D CA 0.834 54.818 54.000 -0.027 0.000 0.828 109 D CB -0.239 40.573 40.800 0.019 0.000 0.967 109 D HN 0.280 nan 8.370 nan 0.000 0.464 110 L N 0.398 121.544 121.223 -0.128 0.000 2.131 110 L HA -0.121 4.219 4.340 0.000 0.000 0.210 110 L C 2.410 179.269 176.870 -0.019 0.000 1.092 110 L CA 0.927 55.705 54.840 -0.103 0.000 0.759 110 L CB -0.384 41.585 42.059 -0.149 0.000 0.903 110 L HN 0.080 nan 8.230 nan 0.000 0.435 111 E N 0.041 120.224 120.200 -0.028 0.000 2.072 111 E HA -0.214 4.136 4.350 0.000 0.000 0.191 111 E C 2.191 178.800 176.600 0.015 0.000 0.985 111 E CA 0.815 57.212 56.400 -0.004 0.000 0.801 111 E CB -0.175 29.517 29.700 -0.013 0.000 0.750 111 E HN 0.390 nan 8.360 nan 0.000 0.452 112 R N 0.759 121.262 120.500 0.005 0.000 2.105 112 R HA -0.092 4.248 4.340 0.000 0.000 0.239 112 R C 2.148 178.464 176.300 0.027 0.000 1.135 112 R CA 1.054 57.161 56.100 0.012 0.000 0.967 112 R CB -0.113 30.189 30.300 0.003 0.000 0.861 112 R HN 0.133 nan 8.270 nan 0.000 0.442 113 L N 0.388 121.624 121.223 0.021 0.000 2.592 113 L HA 0.144 4.485 4.340 0.000 0.000 0.227 113 L C 0.303 177.319 176.870 0.242 0.000 1.127 113 L CA -0.006 54.868 54.840 0.057 0.000 0.884 113 L CB 0.351 42.296 42.059 -0.190 0.000 1.065 113 L HN 0.122 nan 8.230 nan 0.000 0.457 114 S N -0.450 115.355 115.700 0.174 0.000 3.614 114 S HA -0.223 4.247 4.470 0.000 0.000 0.360 114 S C 0.749 175.491 174.600 0.235 0.000 1.023 114 S CA 0.626 58.930 58.200 0.172 0.000 1.114 114 S CB -1.815 61.476 63.200 0.151 0.000 0.907 114 S HN 0.431 nan 8.310 nan 0.000 0.470 115 F N -0.158 119.742 119.950 -0.083 0.000 2.743 115 F HA 0.408 4.935 4.527 0.000 0.000 0.297 115 F C 1.107 176.678 175.800 -0.380 0.000 1.131 115 F CA 0.177 58.022 58.000 -0.259 0.000 1.426 115 F CB 0.387 39.364 39.000 -0.038 0.000 1.116 115 F HN 0.364 nan 8.300 nan 0.000 0.583 116 I N 0.292 120.818 120.570 -0.073 0.000 2.828 116 I HA 0.450 4.620 4.170 0.000 0.000 0.302 116 I C -0.860 175.206 176.117 -0.085 0.000 1.101 116 I CA -0.749 60.485 61.300 -0.110 0.000 1.031 116 I CB 1.774 39.730 38.000 -0.073 0.000 1.231 116 I HN -0.053 nan 8.210 nan 0.000 0.427 117 R N 4.082 124.534 120.500 -0.079 0.000 2.733 117 R HA 0.592 4.932 4.340 0.000 0.000 0.272 117 R C -3.095 173.182 176.300 -0.038 0.000 1.029 117 R CA -1.782 54.290 56.100 -0.048 0.000 0.888 117 R CB 0.558 30.834 30.300 -0.040 0.000 1.251 117 R HN 0.155 nan 8.270 nan 0.000 0.464 118 P HA 0.086 nan 4.420 nan 0.000 0.265 118 P C 0.367 177.659 177.300 -0.013 0.000 1.193 118 P CA 1.622 64.711 63.100 -0.019 0.000 0.765 118 P CB 0.629 32.321 31.700 -0.013 0.000 0.823 119 G N 1.632 110.427 108.800 -0.009 0.000 2.141 119 G HA2 -0.203 3.758 3.960 0.000 0.000 0.231 119 G HA3 -0.203 3.758 3.960 0.000 0.000 0.231 119 G C -0.039 174.866 174.900 0.008 0.000 0.984 119 G CA -0.531 44.569 45.100 -0.000 0.000 0.660 119 G HN 0.426 nan 8.290 nan 0.000 0.525 120 L N -0.122 121.104 121.223 0.005 0.000 2.453 120 L HA 0.507 4.847 4.340 0.000 0.000 0.261 120 L C 1.161 178.063 176.870 0.054 0.000 1.179 120 L CA -0.639 54.215 54.840 0.024 0.000 0.813 120 L CB 0.615 42.673 42.059 -0.001 0.000 1.110 120 L HN 0.114 nan 8.230 nan 0.000 0.466 121 R N 2.592 123.151 120.500 0.098 0.000 2.207 121 R HA 0.531 4.872 4.340 0.000 0.000 0.334 121 R C -0.893 175.568 176.300 0.269 0.000 1.013 121 R CA -0.208 55.992 56.100 0.167 0.000 0.858 121 R CB 0.726 31.106 30.300 0.134 0.000 1.094 121 R HN 0.446 nan 8.270 nan 0.000 0.457 122 I N 3.973 124.678 120.570 0.226 0.000 2.404 122 I HA 0.256 4.426 4.170 0.000 0.000 0.293 122 I C -0.751 175.392 176.117 0.043 0.000 0.992 122 I CA -1.208 60.176 61.300 0.140 0.000 1.149 122 I CB 1.828 39.850 38.000 0.038 0.000 1.315 122 I HN 0.299 nan 8.210 nan 0.000 0.446 123 L N 7.363 128.466 121.223 -0.200 0.000 2.272 123 L HA 0.504 4.844 4.340 0.000 0.000 0.289 123 L C -1.092 175.642 176.870 -0.227 0.000 1.032 123 L CA -0.380 54.165 54.840 -0.492 0.000 0.810 123 L CB 1.313 42.742 42.059 -1.050 0.000 1.205 123 L HN 0.484 nan 8.230 nan 0.000 0.422 124 L N 6.903 128.018 121.223 -0.180 0.000 2.280 124 L HA 0.571 4.911 4.340 0.000 0.000 0.287 124 L C -0.820 175.965 176.870 -0.142 0.000 1.023 124 L CA -0.048 54.715 54.840 -0.128 0.000 0.819 124 L CB 0.919 42.919 42.059 -0.099 0.000 1.212 124 L HN 0.537 nan 8.230 nan 0.000 0.420 125 I N 5.835 126.311 120.570 -0.155 0.000 2.304 125 I HA 0.740 4.910 4.170 0.000 0.000 0.291 125 I C 0.662 176.688 176.117 -0.151 0.000 1.018 125 I CA -0.327 60.871 61.300 -0.169 0.000 1.260 125 I CB 0.717 38.577 38.000 -0.233 0.000 1.390 125 I HN 0.806 nan 8.210 nan 0.000 0.475 126 G N 4.392 113.122 108.800 -0.117 0.000 2.525 126 G HA2 0.276 4.237 3.960 0.000 0.000 0.685 126 G HA3 0.276 4.237 3.960 0.000 0.000 0.685 126 G C -0.628 174.232 174.900 -0.067 0.000 1.285 126 G CA -0.256 44.786 45.100 -0.097 0.000 0.849 126 G HN 0.919 nan 8.290 nan 0.000 0.653 127 A N 0.053 122.840 122.820 -0.054 0.000 2.524 127 A HA 0.799 5.119 4.320 0.000 0.000 0.267 127 A C 1.041 178.608 177.584 -0.027 0.000 0.881 127 A CA 1.133 53.151 52.037 -0.032 0.000 1.077 127 A CB -0.084 18.899 19.000 -0.027 0.000 1.220 127 A HN 2.219 nan 8.150 nan 0.000 0.488 128 G N -0.747 108.032 108.800 -0.035 0.000 2.695 128 G HA2 0.443 4.403 3.960 0.000 0.000 0.213 128 G HA3 0.443 4.403 3.960 0.000 0.000 0.213 128 G C 1.138 176.025 174.900 -0.021 0.000 1.406 128 G CA 0.286 45.366 45.100 -0.033 0.000 1.049 128 G HN 0.596 nan 8.290 nan 0.000 0.573 129 G N -0.171 108.617 108.800 -0.020 0.000 2.422 129 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 129 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 129 G C 1.916 176.817 174.900 0.002 0.000 1.146 129 G CA 1.861 46.959 45.100 -0.005 0.000 0.769 129 G HN 0.870 nan 8.290 nan 0.000 0.547 130 A N 0.514 123.333 122.820 -0.001 0.000 1.898 130 A HA 0.032 4.352 4.320 0.000 0.000 0.216 130 A C 2.631 180.207 177.584 -0.014 0.000 1.181 130 A CA 2.207 54.246 52.037 0.003 0.000 0.620 130 A CB -0.794 18.214 19.000 0.012 0.000 0.819 130 A HN 0.430 nan 8.150 nan 0.000 0.442 131 S N -0.509 115.178 115.700 -0.023 0.000 2.356 131 S HA -0.206 4.264 4.470 0.000 0.000 0.223 131 S C 2.192 176.778 174.600 -0.023 0.000 1.032 131 S CA 1.508 59.688 58.200 -0.033 0.000 1.005 131 S CB -0.373 62.807 63.200 -0.033 0.000 0.867 131 S HN 0.593 nan 8.310 nan 0.000 0.449 132 R N -0.057 120.451 120.500 0.013 0.000 2.103 132 R HA -0.099 4.241 4.340 0.000 0.000 0.242 132 R C 2.550 178.856 176.300 0.010 0.000 1.142 132 R CA 1.445 57.583 56.100 0.064 0.000 0.960 132 R CB -0.924 29.398 30.300 0.037 0.000 0.858 132 R HN 0.567 nan 8.270 nan 0.000 0.439 133 G N -0.026 108.768 108.800 -0.011 0.000 2.448 133 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 133 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 133 G C 1.320 176.180 174.900 -0.066 0.000 1.135 133 G CA 0.898 45.986 45.100 -0.021 0.000 0.784 133 G HN 0.354 nan 8.290 nan 0.000 0.543 134 V N -2.170 117.691 119.914 -0.088 0.000 3.590 134 V HA 0.361 4.481 4.120 0.000 0.000 0.265 134 V C 2.316 178.300 176.094 -0.184 0.000 1.239 134 V CA 0.198 62.426 62.300 -0.120 0.000 1.117 134 V CB -0.105 31.657 31.823 -0.101 0.000 0.818 134 V HN 0.228 nan 8.190 nan 0.000 0.451 135 L N -0.509 120.558 121.223 -0.259 0.000 1.994 135 L HA -0.087 4.253 4.340 0.000 0.000 0.208 135 L C 2.557 179.152 176.870 -0.458 0.000 1.071 135 L CA 1.738 56.341 54.840 -0.394 0.000 0.745 135 L CB -0.375 41.337 42.059 -0.578 0.000 0.892 135 L HN 0.356 nan 8.230 nan 0.000 0.431 136 L N -0.049 120.850 121.223 -0.539 0.000 2.083 136 L HA -0.107 4.233 4.340 0.000 0.000 0.209 136 L C -0.373 176.371 176.870 -0.210 0.000 1.083 136 L CA 1.995 56.614 54.840 -0.368 0.000 0.752 136 L CB -1.677 40.228 42.059 -0.257 0.000 0.899 136 L HN 0.054 nan 8.230 nan 0.000 0.433 137 P HA -0.199 nan 4.420 nan 0.000 0.215 137 P C 2.127 179.350 177.300 -0.130 0.000 1.157 137 P CA 1.482 64.502 63.100 -0.134 0.000 0.874 137 P CB 0.025 31.648 31.700 -0.129 0.000 0.790 138 L N -1.750 119.385 121.223 -0.147 0.000 2.046 138 L HA -0.169 4.171 4.340 0.000 0.000 0.208 138 L C 2.398 179.202 176.870 -0.111 0.000 1.077 138 L CA 1.333 56.099 54.840 -0.124 0.000 0.747 138 L CB -0.942 41.040 42.059 -0.127 0.000 0.896 138 L HN -0.028 nan 8.230 nan 0.000 0.432 139 L N -0.441 120.699 121.223 -0.139 0.000 2.201 139 L HA -0.152 4.188 4.340 0.000 0.000 0.212 139 L C 2.781 179.599 176.870 -0.086 0.000 1.105 139 L CA 1.192 55.962 54.840 -0.116 0.000 0.775 139 L CB -0.533 41.430 42.059 -0.159 0.000 0.913 139 L HN 0.367 nan 8.230 nan 0.000 0.440 140 S N -0.445 115.202 115.700 -0.088 0.000 2.474 140 S HA -0.091 4.380 4.470 0.000 0.000 0.235 140 S C 1.645 176.216 174.600 -0.048 0.000 0.997 140 S CA 0.594 58.758 58.200 -0.060 0.000 0.949 140 S CB -0.255 62.909 63.200 -0.060 0.000 0.766 140 S HN 0.343 nan 8.310 nan 0.000 0.517 141 L N 1.587 122.778 121.223 -0.054 0.000 2.627 141 L HA 0.171 4.511 4.340 0.000 0.000 0.232 141 L C 0.524 177.374 176.870 -0.034 0.000 1.150 141 L CA 0.730 55.545 54.840 -0.043 0.000 0.917 141 L CB -1.247 40.782 42.059 -0.050 0.000 1.104 141 L HN 0.362 nan 8.230 nan 0.000 0.445 142 D N -0.361 120.020 120.400 -0.032 0.000 2.835 142 D HA -0.184 4.456 4.640 0.000 0.000 0.230 142 D C -0.390 175.899 176.300 -0.018 0.000 1.130 142 D CA 0.287 54.274 54.000 -0.021 0.000 0.738 142 D CB -1.326 39.465 40.800 -0.015 0.000 1.090 142 D HN 0.204 nan 8.370 nan 0.000 0.433 143 C N 0.555 119.840 119.300 -0.024 0.000 2.435 143 C HA 0.905 5.365 4.460 0.000 0.000 0.333 143 C C 0.870 175.857 174.990 -0.004 0.000 1.202 143 C CA -0.350 58.660 59.018 -0.012 0.000 1.830 143 C CB 1.268 28.996 27.740 -0.020 0.000 2.326 143 C HN 0.616 nan 8.230 nan 0.000 0.507 144 A N 2.513 125.345 122.820 0.021 0.000 2.302 144 A HA 0.585 4.905 4.320 0.000 0.000 0.295 144 A C -0.415 177.203 177.584 0.057 0.000 1.235 144 A CA -0.075 51.983 52.037 0.035 0.000 0.876 144 A CB 0.049 19.079 19.000 0.050 0.000 1.133 144 A HN 0.755 nan 8.150 nan 0.000 0.533 145 V N 3.325 123.256 119.914 0.029 0.000 2.398 145 V HA 0.405 4.525 4.120 0.000 0.000 0.286 145 V C 0.327 176.441 176.094 0.034 0.000 1.026 145 V CA -0.274 62.038 62.300 0.020 0.000 0.868 145 V CB 1.559 33.358 31.823 -0.039 0.000 0.982 145 V HN 0.874 nan 8.190 nan 0.000 0.443 146 T N 6.568 121.153 114.554 0.053 0.000 2.771 146 T HA 0.639 4.989 4.350 0.000 0.000 0.281 146 T C -0.177 174.487 174.700 -0.060 0.000 0.982 146 T CA -0.090 62.027 62.100 0.027 0.000 0.978 146 T CB 0.744 69.693 68.868 0.134 0.000 0.930 146 T HN 0.387 nan 8.240 nan 0.000 0.447 147 I N 2.484 123.026 120.570 -0.047 0.000 2.359 147 I HA 0.478 4.648 4.170 0.000 0.000 0.294 147 I C 0.647 176.725 176.117 -0.066 0.000 0.987 147 I CA -0.494 60.769 61.300 -0.062 0.000 1.225 147 I CB 1.771 39.753 38.000 -0.031 0.000 1.366 147 I HN 0.461 nan 8.210 nan 0.000 0.466 148 T N 4.184 118.686 114.554 -0.087 0.000 2.916 148 T HA 0.601 4.951 4.350 0.000 0.000 0.292 148 T C -1.169 173.487 174.700 -0.075 0.000 1.064 148 T CA -0.595 61.460 62.100 -0.075 0.000 1.011 148 T CB 1.536 70.353 68.868 -0.085 0.000 1.152 148 T HN 0.673 nan 8.240 nan 0.000 0.510 149 N N -0.034 118.628 118.700 -0.062 0.000 2.636 149 N HA 0.282 5.022 4.740 0.000 0.000 0.261 149 N C 0.496 175.972 175.510 -0.056 0.000 1.195 149 N CA -0.652 52.359 53.050 -0.065 0.000 0.902 149 N CB 1.511 39.966 38.487 -0.053 0.000 1.627 149 N HN 0.589 nan 8.380 nan 0.000 0.491 150 R N 0.577 121.039 120.500 -0.064 0.000 2.094 150 R HA -0.044 4.296 4.340 0.000 0.000 0.239 150 R C -0.280 175.997 176.300 -0.040 0.000 1.137 150 R CA 1.723 57.791 56.100 -0.055 0.000 0.943 150 R CB -0.480 29.781 30.300 -0.064 0.000 0.850 150 R HN 0.581 nan 8.270 nan 0.000 0.433 151 T N 1.268 115.799 114.554 -0.039 0.000 2.875 151 T HA 0.124 4.474 4.350 0.000 0.000 0.307 151 T C 0.807 175.491 174.700 -0.026 0.000 1.013 151 T CA -0.228 61.855 62.100 -0.029 0.000 0.970 151 T CB 1.568 70.419 68.868 -0.029 0.000 0.986 151 T HN 0.081 nan 8.240 nan 0.000 0.536 152 V N 3.840 123.741 119.914 -0.021 0.000 2.594 152 V HA -0.166 3.954 4.120 0.000 0.000 0.253 152 V C 2.502 178.587 176.094 -0.015 0.000 1.069 152 V CA 2.480 64.769 62.300 -0.018 0.000 1.082 152 V CB -0.523 31.292 31.823 -0.012 0.000 0.680 152 V HN 0.979 nan 8.190 nan 0.000 0.469 153 S N 0.100 115.792 115.700 -0.013 0.000 2.400 153 S HA -0.253 4.217 4.470 0.000 0.000 0.232 153 S C 2.018 176.609 174.600 -0.014 0.000 1.025 153 S CA 1.528 59.722 58.200 -0.011 0.000 0.993 153 S CB -0.593 62.601 63.200 -0.009 0.000 0.808 153 S HN 0.689 nan 8.310 nan 0.000 0.478 154 R N 1.119 121.609 120.500 -0.017 0.000 2.115 154 R HA 0.225 4.565 4.340 0.000 0.000 0.226 154 R C 2.698 178.988 176.300 -0.016 0.000 1.100 154 R CA 0.986 57.075 56.100 -0.019 0.000 0.980 154 R CB -0.574 29.712 30.300 -0.023 0.000 0.875 154 R HN 0.572 nan 8.270 nan 0.000 0.445 155 A N 1.368 124.178 122.820 -0.017 0.000 1.929 155 A HA -0.156 4.164 4.320 0.000 0.000 0.216 155 A C 1.824 179.407 177.584 -0.003 0.000 1.176 155 A CA 1.137 53.167 52.037 -0.012 0.000 0.628 155 A CB -0.203 18.784 19.000 -0.022 0.000 0.816 155 A HN 0.269 nan 8.150 nan 0.000 0.444 156 E N -0.121 120.075 120.200 -0.006 0.000 2.077 156 E HA -0.206 4.144 4.350 0.000 0.000 0.193 156 E C 1.961 178.557 176.600 -0.007 0.000 0.989 156 E CA 1.336 57.734 56.400 -0.003 0.000 0.800 156 E CB -0.180 29.517 29.700 -0.004 0.000 0.746 156 E HN 0.723 nan 8.360 nan 0.000 0.452 157 E N 0.647 120.838 120.200 -0.015 0.000 2.058 157 E HA -0.186 4.164 4.350 0.000 0.000 0.194 157 E C 2.195 178.770 176.600 -0.041 0.000 0.997 157 E CA 0.867 57.249 56.400 -0.030 0.000 0.801 157 E CB -0.055 29.625 29.700 -0.034 0.000 0.746 157 E HN 0.255 nan 8.360 nan 0.000 0.450 158 L N 0.323 121.539 121.223 -0.011 0.000 2.093 158 L HA -0.119 4.222 4.340 0.000 0.000 0.208 158 L C 2.602 179.519 176.870 0.079 0.000 1.085 158 L CA 0.791 55.649 54.840 0.029 0.000 0.755 158 L CB -0.526 41.600 42.059 0.113 0.000 0.904 158 L HN 0.149 nan 8.230 nan 0.000 0.435 159 A N 0.355 123.210 122.820 0.058 0.000 1.940 159 A HA -0.214 4.106 4.320 0.000 0.000 0.219 159 A C 2.335 179.940 177.584 0.035 0.000 1.176 159 A CA 1.600 53.673 52.037 0.060 0.000 0.631 159 A CB -0.293 18.726 19.000 0.032 0.000 0.814 159 A HN 0.337 nan 8.150 nan 0.000 0.446 160 K N -0.936 119.464 120.400 -0.001 0.000 2.025 160 K HA -0.078 4.242 4.320 0.000 0.000 0.207 160 K C 1.941 178.512 176.600 -0.048 0.000 1.049 160 K CA 1.303 57.581 56.287 -0.015 0.000 0.933 160 K CB -0.438 32.047 32.500 -0.025 0.000 0.714 160 K HN 0.398 nan 8.250 nan 0.000 0.438 161 L N 0.415 121.548 121.223 -0.151 0.000 2.079 161 L HA -0.138 4.202 4.340 0.000 0.000 0.210 161 L C 1.191 177.859 176.870 -0.338 0.000 1.081 161 L CA 1.794 56.434 54.840 -0.333 0.000 0.752 161 L CB -0.157 41.531 42.059 -0.620 0.000 0.896 161 L HN 0.030 nan 8.230 nan 0.000 0.433 162 F N -0.875 119.071 119.950 -0.007 0.000 2.684 162 F HA 0.430 4.957 4.527 0.000 0.000 0.298 162 F C 1.909 177.583 175.800 -0.210 0.000 1.120 162 F CA 0.085 58.011 58.000 -0.122 0.000 1.332 162 F CB -1.015 37.909 39.000 -0.126 0.000 0.986 162 F HN 0.074 nan 8.300 nan 0.000 0.524 163 A N 0.385 123.233 122.820 0.047 0.000 1.978 163 A HA -0.236 4.084 4.320 0.000 0.000 0.220 163 A C 2.241 179.826 177.584 0.002 0.000 1.170 163 A CA 2.101 54.156 52.037 0.031 0.000 0.636 163 A CB -1.097 17.937 19.000 0.056 0.000 0.810 163 A HN 0.608 nan 8.150 nan 0.000 0.448 164 H N -0.179 118.927 119.070 0.060 0.000 2.521 164 H HA -0.082 4.474 4.556 0.000 0.000 0.286 164 H C 1.720 177.080 175.328 0.053 0.000 1.034 164 H CA 1.704 57.782 56.048 0.048 0.000 1.278 164 H CB -1.337 28.450 29.762 0.042 0.000 1.386 164 H HN 0.540 nan 8.280 nan 0.000 0.567 165 T N -2.714 111.598 114.554 -0.402 0.000 2.962 165 T HA 0.101 4.451 4.350 0.000 0.000 0.270 165 T C 1.912 176.571 174.700 -0.068 0.000 1.088 165 T CA 1.325 63.300 62.100 -0.209 0.000 1.127 165 T CB -0.650 68.084 68.868 -0.222 0.000 0.883 165 T HN 0.665 nan 8.240 nan 0.000 0.493 166 G N 0.966 109.741 108.800 -0.042 0.000 2.176 166 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 166 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 166 G C 0.487 175.383 174.900 -0.007 0.000 0.979 166 G CA 0.497 45.592 45.100 -0.008 0.000 0.641 166 G HN 1.681 nan 8.290 nan 0.000 0.530 167 S N -1.030 114.659 115.700 -0.018 0.000 2.598 167 S HA 0.670 5.140 4.470 0.000 0.000 0.209 167 S C -0.408 174.188 174.600 -0.007 0.000 1.029 167 S CA 0.039 58.235 58.200 -0.007 0.000 1.172 167 S CB 0.297 63.491 63.200 -0.009 0.000 1.427 167 S HN 1.245 nan 8.310 nan 0.000 0.418 168 I N 1.678 122.247 120.570 -0.002 0.000 2.686 168 I HA 0.636 4.806 4.170 0.000 0.000 0.295 168 I C -1.856 174.271 176.117 0.017 0.000 1.114 168 I CA -0.709 60.593 61.300 0.004 0.000 1.038 168 I CB 2.160 40.160 38.000 0.001 0.000 1.238 168 I HN 0.647 nan 8.210 nan 0.000 0.420 169 Q N 5.870 125.681 119.800 0.019 0.000 2.482 169 Q HA 0.811 5.152 4.340 0.000 0.000 0.286 169 Q C -2.040 173.964 176.000 0.006 0.000 1.007 169 Q CA -1.101 54.712 55.803 0.015 0.000 0.801 169 Q CB 2.053 30.801 28.738 0.016 0.000 1.455 169 Q HN 0.683 nan 8.270 nan 0.000 0.398 170 A N 2.020 124.840 122.820 0.000 0.000 2.337 170 A HA 0.851 5.171 4.320 0.000 0.000 0.329 170 A C -1.139 176.434 177.584 -0.019 0.000 1.146 170 A CA -0.720 51.311 52.037 -0.010 0.000 0.800 170 A CB 0.998 19.996 19.000 -0.004 0.000 1.220 170 A HN 0.627 nan 8.150 nan 0.000 0.472 171 L N 1.606 122.810 121.223 -0.031 0.000 2.422 171 L HA 0.450 4.790 4.340 0.000 0.000 0.264 171 L C 0.624 177.482 176.870 -0.021 0.000 0.984 171 L CA -0.750 54.070 54.840 -0.032 0.000 0.819 171 L CB 2.552 44.567 42.059 -0.073 0.000 1.330 171 L HN 0.920 nan 8.230 nan 0.000 0.410 172 S N 1.414 117.111 115.700 -0.005 0.000 2.589 172 S HA 0.222 4.692 4.470 0.000 0.000 0.265 172 S C 1.005 175.610 174.600 0.008 0.000 1.342 172 S CA -0.446 57.754 58.200 -0.001 0.000 1.005 172 S CB 0.888 64.093 63.200 0.009 0.000 0.909 172 S HN 0.704 nan 8.310 nan 0.000 0.555 173 M N 0.620 120.222 119.600 0.004 0.000 2.159 173 M HA -0.099 4.381 4.480 0.000 0.000 0.263 173 M C 1.164 177.493 176.300 0.050 0.000 1.063 173 M CA 1.457 56.766 55.300 0.016 0.000 1.110 173 M CB -0.549 32.048 32.600 -0.004 0.000 1.374 173 M HN 0.668 nan 8.290 nan 0.000 0.411 174 D N 0.347 120.775 120.400 0.046 0.000 2.183 174 D HA -0.107 4.533 4.640 0.000 0.000 0.203 174 D C 1.509 177.862 176.300 0.088 0.000 0.969 174 D CA 1.060 55.099 54.000 0.065 0.000 0.842 174 D CB -0.209 40.620 40.800 0.050 0.000 0.957 174 D HN 0.431 nan 8.370 nan 0.000 0.484 175 E N -0.006 120.243 120.200 0.081 0.000 2.516 175 E HA -0.023 4.327 4.350 0.000 0.000 0.199 175 E C 1.786 178.493 176.600 0.177 0.000 1.069 175 E CA -0.031 56.435 56.400 0.110 0.000 0.876 175 E CB 0.054 29.798 29.700 0.074 0.000 0.843 175 E HN 0.319 nan 8.360 nan 0.000 0.530 176 L N 0.718 122.044 121.223 0.171 0.000 2.291 176 L HA -0.042 4.298 4.340 0.000 0.000 0.214 176 L C 1.105 178.196 176.870 0.367 0.000 1.120 176 L CA 0.122 55.124 54.840 0.271 0.000 0.799 176 L CB -0.149 42.048 42.059 0.231 0.000 0.925 176 L HN 0.042 nan 8.230 nan 0.000 0.446 177 E N 0.724 121.070 120.200 0.245 0.000 2.558 177 E HA 0.112 4.462 4.350 0.000 0.000 0.255 177 E C 1.097 177.774 176.600 0.128 0.000 0.968 177 E CA 1.081 57.585 56.400 0.174 0.000 0.939 177 E CB 0.213 29.983 29.700 0.117 0.000 0.921 177 E HN 0.313 nan 8.360 nan 0.000 0.477 178 G N 4.036 112.871 108.800 0.059 0.000 2.176 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 178 G C -0.119 174.654 174.900 -0.211 0.000 0.979 178 G CA 0.220 45.275 45.100 -0.075 0.000 0.641 178 G HN 0.679 nan 8.290 nan 0.000 0.530 179 H N 0.486 119.528 119.070 -0.048 0.000 2.473 179 H HA 0.540 5.096 4.556 0.000 0.000 0.327 179 H C -0.108 174.976 175.328 -0.407 0.000 1.105 179 H CA -0.188 55.725 56.048 -0.224 0.000 1.280 179 H CB 1.923 31.588 29.762 -0.162 0.000 1.450 179 H HN 0.372 nan 8.280 nan 0.000 0.492 180 E N 2.648 122.584 120.200 -0.440 0.000 2.175 180 E HA 0.335 4.685 4.350 0.000 0.000 0.278 180 E C -1.409 174.819 176.600 -0.620 0.000 0.969 180 E CA -0.408 55.766 56.400 -0.376 0.000 0.796 180 E CB 0.561 30.112 29.700 -0.248 0.000 1.104 180 E HN 0.249 nan 8.360 nan 0.000 0.395 181 F N 2.142 122.212 119.950 0.200 0.000 2.546 181 F HA 0.331 4.858 4.527 0.000 0.000 0.320 181 F C 0.834 176.797 175.800 0.272 0.000 1.076 181 F CA -0.759 57.361 58.000 0.200 0.000 0.928 181 F CB 1.863 40.973 39.000 0.183 0.000 1.189 181 F HN 0.478 nan 8.300 nan 0.000 0.465 182 D N 0.876 121.494 120.400 0.363 0.000 2.301 182 D HA 0.103 4.744 4.640 0.000 0.000 0.206 182 D C -0.176 176.287 176.300 0.271 0.000 0.979 182 D CA 0.934 55.111 54.000 0.294 0.000 0.874 182 D CB 0.858 41.773 40.800 0.191 0.000 0.968 182 D HN 0.209 nan 8.370 nan 0.000 0.510 183 L N 0.818 122.185 121.223 0.240 0.000 2.464 183 L HA 0.427 4.767 4.340 0.000 0.000 0.266 183 L C -1.736 175.246 176.870 0.187 0.000 0.965 183 L CA -0.549 54.409 54.840 0.197 0.000 0.833 183 L CB 2.288 44.400 42.059 0.088 0.000 1.296 183 L HN -0.231 nan 8.230 nan 0.000 0.405 184 I N 5.988 126.692 120.570 0.223 0.000 2.406 184 I HA 0.467 4.638 4.170 0.000 0.000 0.290 184 I C -0.706 175.565 176.117 0.257 0.000 0.999 184 I CA -0.501 60.912 61.300 0.189 0.000 1.124 184 I CB 1.809 39.971 38.000 0.271 0.000 1.289 184 I HN 0.504 nan 8.210 nan 0.000 0.441 185 I N 5.282 125.924 120.570 0.120 0.000 2.389 185 I HA 0.237 4.408 4.170 0.000 0.000 0.288 185 I C -0.268 175.804 176.117 -0.076 0.000 0.999 185 I CA -0.571 60.800 61.300 0.117 0.000 1.129 185 I CB 1.635 39.666 38.000 0.053 0.000 1.288 185 I HN 0.506 nan 8.210 nan 0.000 0.444 186 N N 5.293 123.856 118.700 -0.229 0.000 2.408 186 N HA 0.421 5.161 4.740 0.000 0.000 0.257 186 N C -0.025 175.367 175.510 -0.196 0.000 1.064 186 N CA -0.135 52.621 53.050 -0.489 0.000 0.952 186 N CB 1.307 39.139 38.487 -1.092 0.000 1.093 186 N HN 0.709 nan 8.380 nan 0.000 0.490 187 A N 2.695 125.417 122.820 -0.163 0.000 2.793 187 A HA 0.237 4.557 4.320 0.000 0.000 0.301 187 A C 0.263 177.783 177.584 -0.106 0.000 1.172 187 A CA -0.423 51.563 52.037 -0.085 0.000 0.973 187 A CB -0.621 18.342 19.000 -0.060 0.000 1.164 187 A HN 0.645 nan 8.150 nan 0.000 0.542 188 T N -2.345 112.115 114.554 -0.156 0.000 2.918 188 T HA 0.466 4.816 4.350 0.000 0.000 0.286 188 T C 0.557 175.155 174.700 -0.171 0.000 1.026 188 T CA 0.161 62.164 62.100 -0.160 0.000 1.031 188 T CB 1.523 70.275 68.868 -0.193 0.000 1.046 188 T HN 0.532 nan 8.240 nan 0.000 0.479 189 S N 0.494 116.090 115.700 -0.173 0.000 2.667 189 S HA 0.130 4.600 4.470 0.000 0.000 0.251 189 S C 1.507 175.937 174.600 -0.283 0.000 1.075 189 S CA -0.144 57.921 58.200 -0.225 0.000 1.130 189 S CB -0.985 62.114 63.200 -0.168 0.000 0.795 189 S HN 0.831 nan 8.310 nan 0.000 0.462 190 S N 0.707 116.237 115.700 -0.283 0.000 2.414 190 S HA 0.104 4.574 4.470 0.000 0.000 0.227 190 S C 1.923 176.330 174.600 -0.321 0.000 1.022 190 S CA 0.578 58.626 58.200 -0.253 0.000 0.958 190 S CB -1.005 62.072 63.200 -0.204 0.000 0.797 190 S HN 0.607 nan 8.310 nan 0.000 0.493 191 G N 1.677 110.172 108.800 -0.508 0.000 2.448 191 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 191 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 191 G C 1.287 175.842 174.900 -0.574 0.000 1.135 191 G CA 0.522 45.306 45.100 -0.527 0.000 0.784 191 G HN 0.528 nan 8.290 nan 0.000 0.543 192 I N 1.654 121.734 120.570 -0.816 0.000 2.454 192 I HA -0.149 4.021 4.170 0.000 0.000 0.254 192 I C 2.432 178.452 176.117 -0.162 0.000 1.156 192 I CA 1.622 62.686 61.300 -0.393 0.000 1.433 192 I CB 0.147 37.964 38.000 -0.305 0.000 1.082 192 I HN 0.283 nan 8.210 nan 0.000 0.432 193 S N -0.556 115.040 115.700 -0.174 0.000 2.577 193 S HA 0.309 4.779 4.470 0.000 0.000 0.219 193 S C 1.381 175.938 174.600 -0.072 0.000 0.962 193 S CA 0.178 58.320 58.200 -0.097 0.000 0.921 193 S CB 0.509 63.653 63.200 -0.094 0.000 0.789 193 S HN 0.675 nan 8.310 nan 0.000 0.497 194 G N 0.918 109.674 108.800 -0.075 0.000 2.176 194 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 194 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 194 G C -0.318 174.560 174.900 -0.037 0.000 0.979 194 G CA 0.156 45.237 45.100 -0.031 0.000 0.641 194 G HN 0.559 nan 8.290 nan 0.000 0.530 195 D N 0.287 120.642 120.400 -0.076 0.000 2.387 195 D HA 0.672 5.312 4.640 0.000 0.000 0.251 195 D C 1.005 177.250 176.300 -0.091 0.000 1.141 195 D CA 0.472 54.425 54.000 -0.080 0.000 0.987 195 D CB 1.634 42.377 40.800 -0.096 0.000 1.116 195 D HN 0.690 nan 8.370 nan 0.000 0.491 196 I N -2.628 117.874 120.570 -0.113 0.000 2.828 196 I HA 0.488 4.658 4.170 0.000 0.000 0.302 196 I C -2.754 173.236 176.117 -0.212 0.000 1.101 196 I CA -2.299 58.904 61.300 -0.161 0.000 1.031 196 I CB 2.125 39.970 38.000 -0.257 0.000 1.231 196 I HN -0.002 nan 8.210 nan 0.000 0.427 197 P HA 0.177 nan 4.420 nan 0.000 0.271 197 P C -0.180 176.961 177.300 -0.265 0.000 1.216 197 P CA -0.297 62.666 63.100 -0.228 0.000 0.776 197 P CB 1.154 32.711 31.700 -0.238 0.000 0.881 198 A N 3.943 126.663 122.820 -0.168 0.000 3.117 198 A HA 0.296 4.616 4.320 0.000 0.000 0.255 198 A C 0.916 178.461 177.584 -0.065 0.000 1.583 198 A CA -0.642 51.325 52.037 -0.117 0.000 1.234 198 A CB -1.630 17.335 19.000 -0.058 0.000 1.076 198 A HN 0.615 nan 8.150 nan 0.000 0.653 199 I N -2.722 117.784 120.570 -0.106 0.000 2.720 199 I HA 0.492 4.663 4.170 0.000 0.000 0.287 199 I C -2.528 173.699 176.117 0.183 0.000 1.090 199 I CA -2.352 58.962 61.300 0.024 0.000 1.384 199 I CB 0.157 38.174 38.000 0.027 0.000 1.420 199 I HN 0.012 nan 8.210 nan 0.000 0.575 200 P HA 0.146 nan 4.420 nan 0.000 0.268 200 P C 0.274 177.824 177.300 0.418 0.000 1.204 200 P CA -0.090 63.181 63.100 0.286 0.000 0.768 200 P CB 1.026 32.855 31.700 0.214 0.000 0.842 201 S N 1.619 117.543 115.700 0.374 0.000 2.402 201 S HA -0.173 4.297 4.470 0.000 0.000 0.233 201 S C 1.794 176.430 174.600 0.060 0.000 1.030 201 S CA 1.835 60.115 58.200 0.135 0.000 1.003 201 S CB -0.775 62.427 63.200 0.004 0.000 0.813 201 S HN 0.709 nan 8.310 nan 0.000 0.477 202 S N 1.735 117.505 115.700 0.116 0.000 2.500 202 S HA 0.062 4.532 4.470 0.000 0.000 0.239 202 S C 1.568 176.263 174.600 0.158 0.000 0.989 202 S CA 0.524 58.784 58.200 0.100 0.000 0.951 202 S CB -0.663 62.594 63.200 0.094 0.000 0.759 202 S HN 0.465 nan 8.310 nan 0.000 0.523 203 L N 0.621 121.985 121.223 0.235 0.000 2.275 203 L HA 0.115 4.456 4.340 0.000 0.000 0.215 203 L C 0.477 177.535 176.870 0.314 0.000 1.119 203 L CA 0.347 55.384 54.840 0.327 0.000 0.790 203 L CB -0.492 41.811 42.059 0.406 0.000 0.919 203 L HN 0.329 nan 8.230 nan 0.000 0.443 204 I N 0.718 121.381 120.570 0.155 0.000 2.416 204 I HA 0.129 4.300 4.170 0.000 0.000 0.288 204 I C 0.110 176.267 176.117 0.066 0.000 1.051 204 I CA 0.166 61.479 61.300 0.021 0.000 1.375 204 I CB 0.169 38.085 38.000 -0.139 0.000 1.407 204 I HN 0.226 nan 8.210 nan 0.000 0.516 205 H N 5.367 124.436 119.070 -0.003 0.000 2.946 205 H HA 0.508 5.065 4.556 0.000 0.000 0.365 205 H C -2.536 172.767 175.328 -0.043 0.000 1.197 205 H CA -1.860 54.176 56.048 -0.021 0.000 1.131 205 H CB 0.638 30.398 29.762 -0.002 0.000 1.849 205 H HN 0.135 nan 8.280 nan 0.000 0.555 206 P HA -0.032 nan 4.420 nan 0.000 0.220 206 P C 1.342 178.580 177.300 -0.103 0.000 1.148 206 P CA 1.901 64.968 63.100 -0.055 0.000 0.803 206 P CB 0.003 31.691 31.700 -0.019 0.000 0.782 207 G N -1.338 107.439 108.800 -0.039 0.000 2.985 207 G HA2 0.042 4.002 3.960 0.000 0.000 0.209 207 G HA3 0.042 4.002 3.960 0.000 0.000 0.209 207 G C 0.518 175.278 174.900 -0.234 0.000 1.165 207 G CA -0.226 44.822 45.100 -0.088 0.000 0.776 207 G HN 0.263 nan 8.290 nan 0.000 0.541 208 I N 0.380 120.704 120.570 -0.410 0.000 2.779 208 I HA 0.312 4.482 4.170 0.000 0.000 0.285 208 I C -0.530 175.401 176.117 -0.311 0.000 1.134 208 I CA -0.806 60.273 61.300 -0.368 0.000 1.398 208 I CB 0.801 38.458 38.000 -0.572 0.000 1.404 208 I HN 0.033 nan 8.210 nan 0.000 0.587 209 Y N 4.668 124.862 120.300 -0.176 0.000 2.360 209 Y HA 0.407 4.957 4.550 0.000 0.000 0.337 209 Y C -0.114 175.796 175.900 0.017 0.000 1.039 209 Y CA -0.596 57.369 58.100 -0.225 0.000 1.109 209 Y CB 1.444 39.627 38.460 -0.461 0.000 1.201 209 Y HN 0.385 nan 8.280 nan 0.000 0.458 210 C N 3.387 122.860 119.300 0.288 0.000 2.441 210 C HA 0.492 4.952 4.460 0.000 0.000 0.318 210 C C -1.102 174.232 174.990 0.574 0.000 1.222 210 C CA -1.280 57.969 59.018 0.385 0.000 1.474 210 C CB -0.080 27.767 27.740 0.178 0.000 2.125 210 C HN 0.779 nan 8.230 nan 0.000 0.479 211 Y N 1.938 122.520 120.300 0.470 0.000 2.373 211 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 211 Y C -0.638 175.459 175.900 0.328 0.000 0.979 211 Y CA -0.206 58.115 58.100 0.368 0.000 1.080 211 Y CB 0.917 39.550 38.460 0.289 0.000 1.190 211 Y HN 0.687 nan 8.280 nan 0.000 0.446 212 D N 5.455 125.877 120.400 0.036 0.000 2.256 212 D HA 0.248 4.888 4.640 0.000 0.000 0.240 212 D C 0.576 176.908 176.300 0.053 0.000 1.062 212 D CA -0.264 53.819 54.000 0.139 0.000 0.832 212 D CB 1.538 42.502 40.800 0.274 0.000 1.135 212 D HN 0.797 nan 8.370 nan 0.000 0.484 213 M N 2.371 122.095 119.600 0.208 0.000 2.296 213 M HA -0.050 4.431 4.480 0.000 0.000 0.265 213 M C 0.819 177.275 176.300 0.259 0.000 1.064 213 M CA 0.592 56.040 55.300 0.247 0.000 1.109 213 M CB -0.007 32.712 32.600 0.199 0.000 1.396 213 M HN 0.353 nan 8.290 nan 0.000 0.430 214 F N 1.257 121.252 119.950 0.076 0.000 2.450 214 F HA 0.241 4.768 4.527 0.000 0.000 0.339 214 F C -0.160 175.731 175.800 0.153 0.000 1.146 214 F CA -0.941 57.106 58.000 0.077 0.000 1.267 214 F CB 0.357 39.359 39.000 0.003 0.000 1.178 214 F HN 0.067 nan 8.300 nan 0.000 0.585 215 Y N 2.210 122.003 120.300 -0.845 0.000 2.625 215 Y HA 0.630 5.180 4.550 0.000 0.000 0.338 215 Y C -1.488 173.871 175.900 -0.903 0.000 1.123 215 Y CA -1.267 56.430 58.100 -0.673 0.000 1.046 215 Y CB 0.818 39.081 38.460 -0.328 0.000 1.299 215 Y HN 0.760 nan 8.280 nan 0.000 0.464 216 Q N 0.448 119.906 119.800 -0.569 0.000 2.814 216 Q HA 0.396 4.736 4.340 0.000 0.000 0.322 216 Q C -1.801 174.098 176.000 -0.167 0.000 0.861 216 Q CA -1.464 54.049 55.803 -0.483 0.000 0.773 216 Q CB 1.869 30.373 28.738 -0.391 0.000 1.423 216 Q HN 0.707 nan 8.270 nan 0.000 0.495 217 K N 0.440 120.756 120.400 -0.140 0.000 2.383 217 K HA 0.444 4.764 4.320 0.000 0.000 0.286 217 K C 0.320 176.887 176.600 -0.055 0.000 1.051 217 K CA 1.261 57.503 56.287 -0.075 0.000 0.974 217 K CB -0.143 32.308 32.500 -0.080 0.000 0.968 217 K HN 0.885 nan 8.250 nan 0.000 0.475 218 G N 3.265 112.045 108.800 -0.034 0.000 2.642 218 G HA2 -0.285 3.675 3.960 0.000 0.000 0.231 218 G HA3 -0.285 3.675 3.960 0.000 0.000 0.231 218 G C -1.091 173.803 174.900 -0.011 0.000 1.338 218 G CA -0.476 44.613 45.100 -0.019 0.000 0.883 218 G HN 0.658 nan 8.290 nan 0.000 0.570 219 K N 1.236 121.640 120.400 0.006 0.000 2.350 219 K HA 0.438 4.759 4.320 0.000 0.000 0.279 219 K C 1.207 177.842 176.600 0.059 0.000 1.027 219 K CA 0.516 56.820 56.287 0.028 0.000 0.969 219 K CB 0.549 33.068 32.500 0.031 0.000 0.954 219 K HN 0.876 nan 8.250 nan 0.000 0.474 220 T N 0.028 114.641 114.554 0.097 0.000 2.813 220 T HA 0.106 4.456 4.350 0.000 0.000 0.297 220 T C -1.832 172.988 174.700 0.200 0.000 1.036 220 T CA -1.629 60.595 62.100 0.206 0.000 1.044 220 T CB 0.851 69.915 68.868 0.327 0.000 0.993 220 T HN 0.257 nan 8.240 nan 0.000 0.535 221 P HA -0.014 nan 4.420 nan 0.000 0.217 221 P C 1.209 178.635 177.300 0.210 0.000 1.150 221 P CA 0.573 63.771 63.100 0.163 0.000 0.832 221 P CB -0.122 31.640 31.700 0.103 0.000 0.787 222 F N 0.303 120.305 119.950 0.087 0.000 2.113 222 F HA -0.121 4.406 4.527 0.000 0.000 0.297 222 F C 1.885 177.801 175.800 0.194 0.000 1.103 222 F CA 1.464 59.516 58.000 0.086 0.000 1.248 222 F CB -0.921 38.102 39.000 0.039 0.000 0.999 222 F HN -0.269 nan 8.300 nan 0.000 0.475 223 L N -0.117 121.147 121.223 0.068 0.000 2.141 223 L HA -0.114 4.226 4.340 0.000 0.000 0.209 223 L C 2.771 179.628 176.870 -0.021 0.000 1.094 223 L CA 0.879 55.684 54.840 -0.058 0.000 0.763 223 L CB -1.190 40.899 42.059 0.049 0.000 0.908 223 L HN 0.263 nan 8.230 nan 0.000 0.437 224 A N -0.208 122.645 122.820 0.055 0.000 1.877 224 A HA -0.282 4.038 4.320 0.000 0.000 0.216 224 A C 2.026 179.654 177.584 0.072 0.000 1.186 224 A CA 1.682 53.753 52.037 0.057 0.000 0.620 224 A CB -1.036 18.013 19.000 0.081 0.000 0.822 224 A HN 0.629 nan 8.150 nan 0.000 0.443 225 W N 0.132 121.369 121.300 -0.104 0.000 2.358 225 W HA -0.229 4.431 4.660 0.000 0.000 0.303 225 W C 2.288 178.708 176.519 -0.164 0.000 1.208 225 W CA 1.929 59.209 57.345 -0.108 0.000 1.274 225 W CB -0.524 28.890 29.460 -0.077 0.000 1.138 225 W HN 0.364 nan 8.180 nan 0.000 0.515 226 C N 0.617 119.919 119.300 0.004 0.000 2.429 226 C HA -0.179 4.282 4.460 0.000 0.000 0.277 226 C C 2.438 177.300 174.990 -0.213 0.000 1.262 226 C CA 1.617 60.525 59.018 -0.184 0.000 1.733 226 C CB -1.301 26.290 27.740 -0.249 0.000 2.010 226 C HN 0.416 nan 8.230 nan 0.000 0.483 227 E N 0.282 120.396 120.200 -0.142 0.000 2.077 227 E HA -0.245 4.105 4.350 0.000 0.000 0.193 227 E C 2.206 178.722 176.600 -0.139 0.000 0.989 227 E CA 1.097 57.428 56.400 -0.116 0.000 0.800 227 E CB -0.251 29.409 29.700 -0.068 0.000 0.746 227 E HN 0.680 nan 8.360 nan 0.000 0.452 228 Q N 0.172 119.876 119.800 -0.160 0.000 2.226 228 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 228 Q C 1.674 177.534 176.000 -0.232 0.000 0.975 228 Q CA 1.025 56.724 55.803 -0.172 0.000 0.866 228 Q CB 0.060 28.695 28.738 -0.171 0.000 0.915 228 Q HN 0.093 nan 8.270 nan 0.000 0.440 229 R N -1.486 118.815 120.500 -0.333 0.000 2.334 229 R HA 0.127 4.467 4.340 0.000 0.000 0.216 229 R C 0.771 176.933 176.300 -0.230 0.000 0.905 229 R CA 0.564 56.454 56.100 -0.349 0.000 1.064 229 R CB 0.903 30.845 30.300 -0.597 0.000 1.046 229 R HN 0.313 nan 8.270 nan 0.000 0.508 230 G N -0.000 108.688 108.800 -0.187 0.000 2.205 230 G HA2 -0.238 3.722 3.960 0.000 0.000 0.180 230 G HA3 -0.238 3.722 3.960 0.000 0.000 0.180 230 G C 0.037 174.856 174.900 -0.136 0.000 1.004 230 G CA -0.057 44.961 45.100 -0.136 0.000 0.670 230 G HN 0.245 nan 8.290 nan 0.000 0.496 231 S N 0.358 115.966 115.700 -0.153 0.000 2.549 231 S HA 0.537 5.007 4.470 0.000 0.000 0.279 231 S C 1.222 175.750 174.600 -0.120 0.000 1.321 231 S CA 0.273 58.384 58.200 -0.149 0.000 1.054 231 S CB 0.722 63.842 63.200 -0.135 0.000 0.899 231 S HN 0.210 nan 8.310 nan 0.000 0.497 232 K N 3.564 123.883 120.400 -0.135 0.000 2.374 232 K HA 0.210 4.530 4.320 0.000 0.000 0.202 232 K C -0.182 176.361 176.600 -0.095 0.000 1.040 232 K CA 0.181 56.406 56.287 -0.103 0.000 1.085 232 K CB 0.418 32.854 32.500 -0.106 0.000 0.873 232 K HN 0.543 nan 8.250 nan 0.000 0.539 233 R N 1.795 122.211 120.500 -0.140 0.000 2.352 233 R HA 0.336 4.676 4.340 0.000 0.000 0.304 233 R C -0.703 175.670 176.300 0.121 0.000 1.104 233 R CA -0.263 55.766 56.100 -0.118 0.000 0.991 233 R CB 0.748 30.683 30.300 -0.608 0.000 1.140 233 R HN -0.049 nan 8.270 nan 0.000 0.540 234 N N 1.458 120.324 118.700 0.277 0.000 2.310 234 N HA 0.575 5.315 4.740 0.000 0.000 0.292 234 N C -1.465 174.180 175.510 0.226 0.000 1.049 234 N CA -0.619 52.583 53.050 0.253 0.000 0.849 234 N CB 2.509 41.051 38.487 0.092 0.000 1.532 234 N HN 0.502 nan 8.380 nan 0.000 0.479 235 A N 1.020 123.913 122.820 0.121 0.000 2.455 235 A HA 0.507 4.827 4.320 0.000 0.000 0.300 235 A C -0.717 176.634 177.584 -0.389 0.000 1.040 235 A CA -0.786 51.143 52.037 -0.180 0.000 0.697 235 A CB 1.270 20.029 19.000 -0.403 0.000 1.265 235 A HN 0.689 nan 8.150 nan 0.000 0.407 236 D N 0.943 121.159 120.400 -0.307 0.000 2.478 236 D HA 0.436 5.076 4.640 0.000 0.000 0.269 236 D C 1.132 177.179 176.300 -0.422 0.000 1.232 236 D CA 0.219 54.046 54.000 -0.288 0.000 1.059 236 D CB 0.389 41.141 40.800 -0.079 0.000 1.104 236 D HN 0.461 nan 8.370 nan 0.000 0.566 237 G N -1.166 107.528 108.800 -0.176 0.000 2.985 237 G HA2 -0.004 3.957 3.960 0.000 0.000 0.209 237 G HA3 -0.004 3.957 3.960 0.000 0.000 0.209 237 G C 1.173 175.978 174.900 -0.158 0.000 1.165 237 G CA 0.143 45.203 45.100 -0.066 0.000 0.776 237 G HN 0.375 nan 8.290 nan 0.000 0.541 238 L N 1.476 122.490 121.223 -0.348 0.000 2.012 238 L HA 0.058 4.399 4.340 0.000 0.000 0.210 238 L C 2.621 179.352 176.870 -0.232 0.000 1.073 238 L CA 2.515 57.046 54.840 -0.515 0.000 0.748 238 L CB -0.793 40.998 42.059 -0.447 0.000 0.891 238 L HN 0.123 nan 8.230 nan 0.000 0.431 239 G N -0.907 107.827 108.800 -0.109 0.000 2.422 239 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 239 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 239 G C 1.658 176.581 174.900 0.038 0.000 1.146 239 G CA 0.890 45.978 45.100 -0.020 0.000 0.769 239 G HN 0.481 nan 8.290 nan 0.000 0.547 240 M N -0.249 119.410 119.600 0.099 0.000 2.108 240 M HA -0.050 4.430 4.480 0.000 0.000 0.261 240 M C 2.364 178.709 176.300 0.076 0.000 1.066 240 M CA 1.447 56.811 55.300 0.107 0.000 1.107 240 M CB -0.124 32.584 32.600 0.180 0.000 1.356 240 M HN 0.257 nan 8.290 nan 0.000 0.406 241 L N 0.065 121.307 121.223 0.032 0.000 2.017 241 L HA -0.115 4.225 4.340 0.000 0.000 0.208 241 L C 2.089 178.999 176.870 0.066 0.000 1.073 241 L CA 1.643 56.507 54.840 0.040 0.000 0.745 241 L CB -0.801 41.228 42.059 -0.051 0.000 0.894 241 L HN 0.183 nan 8.230 nan 0.000 0.432 242 V N 0.172 120.106 119.914 0.032 0.000 2.358 242 V HA -0.247 3.873 4.120 0.000 0.000 0.246 242 V C 2.806 179.024 176.094 0.205 0.000 1.047 242 V CA 1.572 63.931 62.300 0.099 0.000 1.035 242 V CB -1.453 30.401 31.823 0.052 0.000 0.658 242 V HN 0.605 nan 8.190 nan 0.000 0.452 243 A N -0.309 122.599 122.820 0.146 0.000 1.877 243 A HA -0.268 4.052 4.320 0.000 0.000 0.216 243 A C 2.273 179.998 177.584 0.235 0.000 1.186 243 A CA 1.896 54.039 52.037 0.177 0.000 0.620 243 A CB -0.616 18.465 19.000 0.134 0.000 0.822 243 A HN 0.514 nan 8.150 nan 0.000 0.443 244 Q N 0.333 120.235 119.800 0.169 0.000 2.077 244 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 244 Q C 2.144 178.258 176.000 0.190 0.000 0.989 244 Q CA 2.342 58.238 55.803 0.156 0.000 0.853 244 Q CB -0.576 28.235 28.738 0.122 0.000 0.907 244 Q HN 0.542 nan 8.270 nan 0.000 0.418 245 A N 0.802 123.763 122.820 0.235 0.000 1.933 245 A HA -0.026 4.294 4.320 0.000 0.000 0.218 245 A C 2.359 180.155 177.584 0.354 0.000 1.175 245 A CA 2.000 54.234 52.037 0.328 0.000 0.628 245 A CB -0.842 18.375 19.000 0.362 0.000 0.814 245 A HN 0.551 nan 8.150 nan 0.000 0.444 246 A N -1.211 121.744 122.820 0.225 0.000 1.930 246 A HA -0.175 4.145 4.320 0.000 0.000 0.217 246 A C 2.032 179.494 177.584 -0.204 0.000 1.175 246 A CA 1.467 53.349 52.037 -0.260 0.000 0.627 246 A CB -0.878 17.879 19.000 -0.405 0.000 0.815 246 A HN 0.687 nan 8.150 nan 0.000 0.443 247 H N -0.756 118.291 119.070 -0.039 0.000 2.428 247 H HA 0.054 4.610 4.556 0.000 0.000 0.296 247 H C 2.506 177.760 175.328 -0.124 0.000 1.062 247 H CA 1.106 57.117 56.048 -0.061 0.000 1.350 247 H CB -0.117 29.616 29.762 -0.048 0.000 1.403 247 H HN 0.553 nan 8.280 nan 0.000 0.533 248 A N 0.921 123.696 122.820 -0.076 0.000 1.898 248 A HA -0.173 4.148 4.320 0.000 0.000 0.216 248 A C 2.192 179.436 177.584 -0.568 0.000 1.181 248 A CA 0.981 52.720 52.037 -0.496 0.000 0.620 248 A CB -0.950 17.716 19.000 -0.556 0.000 0.819 248 A HN 0.316 nan 8.150 nan 0.000 0.442 249 F N -0.043 119.788 119.950 -0.198 0.000 2.171 249 F HA -0.139 4.388 4.527 0.000 0.000 0.300 249 F C 1.890 177.696 175.800 0.010 0.000 1.090 249 F CA 1.601 59.663 58.000 0.102 0.000 1.293 249 F CB -0.112 38.942 39.000 0.091 0.000 1.013 249 F HN 0.243 nan 8.300 nan 0.000 0.486 250 L N -0.115 121.160 121.223 0.087 0.000 2.046 250 L HA -0.145 4.195 4.340 0.000 0.000 0.208 250 L C 2.135 178.985 176.870 -0.033 0.000 1.077 250 L CA 1.622 56.475 54.840 0.022 0.000 0.747 250 L CB -1.131 40.890 42.059 -0.064 0.000 0.896 250 L HN 0.275 nan 8.230 nan 0.000 0.432 251 L N -1.408 119.737 121.223 -0.130 0.000 2.017 251 L HA -0.182 4.158 4.340 0.000 0.000 0.208 251 L C 2.152 178.990 176.870 -0.053 0.000 1.073 251 L CA 1.813 56.576 54.840 -0.128 0.000 0.745 251 L CB -0.776 41.132 42.059 -0.251 0.000 0.894 251 L HN 0.357 nan 8.230 nan 0.000 0.432 252 W N -0.756 120.439 121.300 -0.175 0.000 2.436 252 W HA -0.040 4.620 4.660 0.000 0.000 0.284 252 W C 2.268 178.485 176.519 -0.503 0.000 1.225 252 W CA 0.999 58.110 57.345 -0.390 0.000 1.271 252 W CB -0.703 28.344 29.460 -0.688 0.000 1.114 252 W HN 0.396 nan 8.180 nan 0.000 0.559 253 H N -2.373 116.725 119.070 0.046 0.000 3.241 253 H HA 0.287 4.843 4.556 0.000 0.000 0.260 253 H C 1.897 177.236 175.328 0.019 0.000 1.084 253 H CA 0.774 56.792 56.048 -0.050 0.000 1.203 253 H CB 0.629 30.176 29.762 -0.357 0.000 1.524 253 H HN 0.107 nan 8.280 nan 0.000 0.521 254 G N 1.317 110.183 108.800 0.111 0.000 2.159 254 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 254 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 254 G C -0.055 174.897 174.900 0.088 0.000 0.977 254 G CA 0.432 45.584 45.100 0.087 0.000 0.652 254 G HN 0.260 nan 8.290 nan 0.000 0.531 255 V N -0.253 119.741 119.914 0.133 0.000 2.760 255 V HA 0.705 4.825 4.120 0.000 0.000 0.309 255 V C -0.059 176.086 176.094 0.085 0.000 1.077 255 V CA -1.109 61.252 62.300 0.101 0.000 0.910 255 V CB 2.006 33.897 31.823 0.114 0.000 1.008 255 V HN 0.415 nan 8.190 nan 0.000 0.424 256 L N 7.934 129.124 121.223 -0.056 0.000 2.278 256 L HA 0.588 4.928 4.340 0.000 0.000 0.287 256 L C -1.791 174.901 176.870 -0.297 0.000 1.072 256 L CA -0.884 53.830 54.840 -0.210 0.000 0.819 256 L CB 0.860 42.767 42.059 -0.253 0.000 1.176 256 L HN 0.552 nan 8.230 nan 0.000 0.435 257 P HA 0.134 nan 4.420 nan 0.000 0.279 257 P C -1.279 175.710 177.300 -0.518 0.000 1.282 257 P CA -0.505 62.196 63.100 -0.665 0.000 0.788 257 P CB 0.616 31.514 31.700 -1.338 0.000 1.139 258 D N -0.107 120.103 120.400 -0.317 0.000 2.347 258 D HA 0.086 4.726 4.640 0.000 0.000 0.235 258 D C 1.240 177.531 176.300 -0.017 0.000 1.149 258 D CA -0.545 53.370 54.000 -0.142 0.000 0.850 258 D CB 0.609 41.360 40.800 -0.082 0.000 1.061 258 D HN 0.084 nan 8.370 nan 0.000 0.487 259 V N 2.075 121.984 119.914 -0.008 0.000 2.809 259 V HA -0.071 4.049 4.120 0.000 0.000 0.256 259 V C 1.662 177.796 176.094 0.067 0.000 1.080 259 V CA 0.908 63.274 62.300 0.110 0.000 1.102 259 V CB -0.315 31.552 31.823 0.072 0.000 0.705 259 V HN 0.344 nan 8.190 nan 0.000 0.475 260 E N 1.678 121.893 120.200 0.025 0.000 2.031 260 E HA -0.094 4.256 4.350 0.000 0.000 0.193 260 E C 0.336 176.942 176.600 0.010 0.000 0.994 260 E CA 2.054 58.460 56.400 0.011 0.000 0.800 260 E CB -1.790 27.910 29.700 -0.000 0.000 0.752 260 E HN 0.586 nan 8.360 nan 0.000 0.447 261 P HA -0.050 nan 4.420 nan 0.000 0.221 261 P C 1.773 179.075 177.300 0.003 0.000 1.150 261 P CA 0.851 63.953 63.100 0.002 0.000 0.800 261 P CB 0.020 31.716 31.700 -0.007 0.000 0.787 262 V N 0.155 120.068 119.914 -0.001 0.000 2.323 262 V HA -0.171 3.949 4.120 0.000 0.000 0.244 262 V C 2.646 178.742 176.094 0.003 0.000 1.041 262 V CA 1.287 63.572 62.300 -0.026 0.000 1.025 262 V CB -1.020 30.721 31.823 -0.136 0.000 0.656 262 V HN -0.025 nan 8.190 nan 0.000 0.451 263 I N -0.120 120.449 120.570 -0.001 0.000 2.163 263 I HA -0.295 3.875 4.170 0.000 0.000 0.243 263 I C 2.589 178.696 176.117 -0.016 0.000 1.085 263 I CA 1.783 63.072 61.300 -0.019 0.000 1.347 263 I CB -0.398 37.592 38.000 -0.016 0.000 1.044 263 I HN 0.272 nan 8.210 nan 0.000 0.408 264 K N 0.136 120.534 120.400 -0.004 0.000 2.057 264 K HA -0.255 4.065 4.320 0.000 0.000 0.207 264 K C 2.180 178.780 176.600 0.000 0.000 1.049 264 K CA 1.462 57.747 56.287 -0.004 0.000 0.931 264 K CB -0.218 32.282 32.500 -0.001 0.000 0.714 264 K HN 0.367 nan 8.250 nan 0.000 0.440 265 Q N 0.969 120.780 119.800 0.018 0.000 2.079 265 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 265 Q C 2.067 178.069 176.000 0.004 0.000 0.974 265 Q CA 1.060 56.880 55.803 0.028 0.000 0.840 265 Q CB 0.074 28.863 28.738 0.084 0.000 0.898 265 Q HN 0.285 nan 8.270 nan 0.000 0.430 266 L N 0.443 121.671 121.223 0.009 0.000 2.093 266 L HA -0.181 4.160 4.340 0.000 0.000 0.208 266 L C 2.623 179.464 176.870 -0.049 0.000 1.085 266 L CA 1.040 55.858 54.840 -0.037 0.000 0.755 266 L CB -0.361 41.677 42.059 -0.035 0.000 0.904 266 L HN 0.295 nan 8.230 nan 0.000 0.435 267 Q N 0.766 120.540 119.800 -0.044 0.000 2.135 267 Q HA -0.235 4.106 4.340 0.000 0.000 0.204 267 Q C 1.931 177.912 176.000 -0.032 0.000 0.981 267 Q CA 1.770 57.547 55.803 -0.042 0.000 0.856 267 Q CB -0.040 28.675 28.738 -0.038 0.000 0.902 267 Q HN 0.461 nan 8.270 nan 0.000 0.425 268 E N -0.072 120.111 120.200 -0.027 0.000 2.077 268 E HA -0.230 4.120 4.350 0.000 0.000 0.193 268 E C 1.892 178.472 176.600 -0.032 0.000 0.989 268 E CA 1.277 57.663 56.400 -0.025 0.000 0.800 268 E CB -0.172 29.517 29.700 -0.019 0.000 0.746 268 E HN 0.677 nan 8.360 nan 0.000 0.452 269 E N 1.124 121.298 120.200 -0.044 0.000 2.106 269 E HA -0.181 4.169 4.350 0.000 0.000 0.192 269 E C 1.991 178.562 176.600 -0.048 0.000 0.984 269 E CA 0.864 57.229 56.400 -0.058 0.000 0.806 269 E CB -0.104 29.539 29.700 -0.095 0.000 0.750 269 E HN 0.226 nan 8.360 nan 0.000 0.458 270 L N 1.181 122.381 121.223 -0.038 0.000 2.418 270 L HA 0.085 4.425 4.340 0.000 0.000 0.218 270 L C 1.462 178.317 176.870 -0.025 0.000 1.125 270 L CA 0.312 55.138 54.840 -0.024 0.000 0.835 270 L CB 0.074 42.139 42.059 0.009 0.000 0.953 270 L HN 0.159 nan 8.230 nan 0.000 0.454 271 S N 0.000 115.685 115.700 -0.025 0.000 2.498 271 S HA 0.000 4.470 4.470 0.000 0.000 0.327 271 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 271 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517