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 1v7a_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPAFDKPKVE LHVHLDGAIK PETILYYGKR RGIALPADTP EELQNIIGMD DATA SEQUENCE KPLTLPDFLA KFDYYMPAIA GCRDAIKRIA YEFVEMKAKD GVVYVEVRYS DATA SEQUENCE PHLLANSKVE PIPWNQAEGD LTPDEVVSLV NQGLQEGERD FGVKVRSILC DATA SEQUENCE CMRHQPSWSS EVVELCKKYR EQTVVAIDLA GDETIEGSSL FPGHVQAYAE DATA SEQUENCE AVKSGVHRTV HAGEVGSANV VKEAVDTLKT ERLGHGYHTL EDTTLYNRLR DATA SEQUENCE QENMHFEICP WSSYLTGAWK PDTEHAVIRF KNDQVNYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEDEKKEL LDLLYKAYR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.698 174.700 -0.004 0.000 1.109 4 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 4 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 5 P HA 0.450 nan 4.420 nan 0.000 0.255 5 P C 1.031 178.336 177.300 0.007 0.000 1.161 5 P CA 0.793 63.874 63.100 -0.033 0.000 0.768 5 P CB 0.226 31.882 31.700 -0.073 0.000 0.746 6 A N 3.558 126.403 122.820 0.041 0.000 1.958 6 A HA -0.175 4.144 4.320 -0.001 0.000 0.221 6 A C 0.867 178.546 177.584 0.157 0.000 1.178 6 A CA 1.427 53.550 52.037 0.144 0.000 0.642 6 A CB -0.709 18.448 19.000 0.261 0.000 0.816 6 A HN 0.541 nan 8.150 nan 0.000 0.453 7 F N -0.337 119.442 119.950 -0.285 0.000 3.167 7 F HA 0.372 4.899 4.527 -0.001 0.000 0.389 7 F C -0.653 174.947 175.800 -0.334 0.000 1.233 7 F CA -1.736 56.025 58.000 -0.398 0.000 1.238 7 F CB 0.493 38.952 39.000 -0.902 0.000 1.971 7 F HN 0.049 nan 8.300 nan 0.000 0.651 8 D N 3.880 124.087 120.400 -0.321 0.000 2.941 8 D HA 0.107 4.747 4.640 -0.001 0.000 0.236 8 D C -0.186 175.843 176.300 -0.451 0.000 1.147 8 D CA 0.731 54.529 54.000 -0.337 0.000 0.975 8 D CB 0.041 40.739 40.800 -0.169 0.000 1.162 8 D HN 0.249 nan 8.370 nan 0.000 0.444 9 K N 0.377 120.303 120.400 -0.790 0.000 2.433 9 K HA 0.432 4.752 4.320 -0.001 0.000 0.252 9 K C -2.692 173.652 176.600 -0.427 0.000 1.015 9 K CA -2.162 53.748 56.287 -0.627 0.000 0.860 9 K CB 1.159 33.138 32.500 -0.867 0.000 1.359 9 K HN -0.117 nan 8.250 nan 0.000 0.452 10 P HA -0.016 nan 4.420 nan 0.000 0.260 10 P C -0.937 176.397 177.300 0.056 0.000 1.172 10 P CA 0.616 63.667 63.100 -0.082 0.000 0.760 10 P CB 0.307 31.942 31.700 -0.108 0.000 0.773 11 K N 1.629 122.049 120.400 0.033 0.000 2.203 11 K HA 0.594 4.913 4.320 -0.001 0.000 0.251 11 K C -0.833 175.856 176.600 0.149 0.000 0.944 11 K CA -1.070 55.304 56.287 0.146 0.000 0.829 11 K CB 1.830 34.374 32.500 0.074 0.000 1.125 11 K HN 0.091 nan 8.250 nan 0.000 0.430 12 V N 1.702 121.743 119.914 0.212 0.000 2.513 12 V HA 0.301 4.421 4.120 -0.001 0.000 0.299 12 V C -0.470 175.750 176.094 0.210 0.000 1.035 12 V CA -0.678 61.745 62.300 0.206 0.000 0.889 12 V CB 1.438 33.384 31.823 0.206 0.000 0.988 12 V HN 0.848 nan 8.190 nan 0.000 0.440 13 E N 4.009 124.310 120.200 0.168 0.000 2.234 13 E HA 0.568 4.917 4.350 -0.001 0.000 0.266 13 E C -0.735 175.937 176.600 0.120 0.000 0.877 13 E CA -0.653 55.850 56.400 0.171 0.000 0.758 13 E CB 1.926 31.737 29.700 0.185 0.000 1.170 13 E HN 0.605 nan 8.360 nan 0.000 0.415 14 L N 2.869 124.177 121.223 0.142 0.000 2.817 14 L HA 0.315 4.654 4.340 -0.001 0.000 0.248 14 L C 0.168 177.090 176.870 0.087 0.000 1.133 14 L CA -0.187 54.696 54.840 0.072 0.000 0.935 14 L CB 0.397 42.456 42.059 0.001 0.000 1.266 14 L HN 0.648 nan 8.230 nan 0.000 0.535 15 H N 0.308 119.423 119.070 0.074 0.000 2.651 15 H HA 0.537 5.093 4.556 -0.001 0.000 0.252 15 H C -1.662 173.764 175.328 0.163 0.000 1.365 15 H CA -0.179 55.909 56.048 0.067 0.000 1.539 15 H CB 1.386 31.163 29.762 0.026 0.000 1.621 15 H HN -0.176 nan 8.280 nan 0.000 0.526 16 V N 4.975 124.990 119.914 0.168 0.000 2.777 16 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 16 V C -1.291 174.897 176.094 0.156 0.000 1.112 16 V CA -0.502 61.984 62.300 0.310 0.000 0.917 16 V CB 1.808 33.862 31.823 0.386 0.000 1.018 16 V HN 0.770 nan 8.190 nan 0.000 0.426 17 H N 6.411 125.620 119.070 0.233 0.000 2.517 17 H HA 0.247 4.803 4.556 -0.001 0.000 0.317 17 H C 0.702 176.088 175.328 0.097 0.000 1.080 17 H CA -0.347 55.809 56.048 0.180 0.000 1.301 17 H CB 2.326 32.257 29.762 0.281 0.000 1.425 17 H HN 0.693 nan 8.280 nan 0.000 0.471 18 L N 3.636 124.903 121.223 0.074 0.000 1.997 18 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 18 L C 1.930 178.824 176.870 0.041 0.000 1.074 18 L CA 2.225 56.997 54.840 -0.113 0.000 0.763 18 L CB -0.540 41.372 42.059 -0.245 0.000 0.890 18 L HN 0.746 nan 8.230 nan 0.000 0.434 19 D N -1.567 118.926 120.400 0.156 0.000 2.371 19 D HA -0.028 4.611 4.640 -0.001 0.000 0.221 19 D C 1.802 178.319 176.300 0.362 0.000 0.986 19 D CA 0.946 55.093 54.000 0.245 0.000 0.899 19 D CB -0.770 40.187 40.800 0.262 0.000 0.902 19 D HN 0.450 nan 8.370 nan 0.000 0.530 20 G N -0.573 108.420 108.800 0.322 0.000 3.284 20 G HA2 0.385 4.345 3.960 -0.001 0.000 0.236 20 G HA3 0.385 4.345 3.960 -0.001 0.000 0.236 20 G C 0.564 175.527 174.900 0.104 0.000 1.158 20 G CA 0.078 45.298 45.100 0.199 0.000 0.774 20 G HN 0.444 nan 8.290 nan 0.000 0.545 21 A N 0.694 123.585 122.820 0.118 0.000 3.308 21 A HA 0.655 4.974 4.320 -0.001 0.000 0.275 21 A C -0.430 177.215 177.584 0.102 0.000 0.950 21 A CA -0.374 51.754 52.037 0.152 0.000 0.987 21 A CB 0.032 19.241 19.000 0.347 0.000 1.146 21 A HN 0.183 nan 8.150 nan 0.000 0.488 22 I N 1.002 121.559 120.570 -0.021 0.000 2.433 22 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 22 I C -0.160 175.909 176.117 -0.080 0.000 1.001 22 I CA -0.789 60.484 61.300 -0.045 0.000 1.119 22 I CB 2.171 40.117 38.000 -0.092 0.000 1.289 22 I HN 0.285 nan 8.210 nan 0.000 0.438 23 K N 7.020 127.398 120.400 -0.037 0.000 2.436 23 K HA 0.071 4.391 4.320 -0.001 0.000 0.282 23 K C -1.793 174.771 176.600 -0.061 0.000 1.044 23 K CA -1.131 55.126 56.287 -0.049 0.000 1.028 23 K CB 0.242 32.723 32.500 -0.032 0.000 0.919 23 K HN 0.275 nan 8.250 nan 0.000 0.474 24 P HA -0.238 nan 4.420 nan 0.000 0.216 24 P C 0.490 177.768 177.300 -0.036 0.000 1.154 24 P CA 1.419 64.467 63.100 -0.088 0.000 0.865 24 P CB 0.240 31.889 31.700 -0.086 0.000 0.789 25 E N -1.126 119.061 120.200 -0.022 0.000 2.130 25 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 25 E C 2.034 178.656 176.600 0.036 0.000 0.998 25 E CA 2.003 58.404 56.400 0.002 0.000 0.806 25 E CB -1.562 28.130 29.700 -0.012 0.000 0.738 25 E HN 0.382 nan 8.360 nan 0.000 0.459 26 T N -1.506 113.069 114.554 0.034 0.000 3.067 26 T HA 0.085 4.435 4.350 -0.001 0.000 0.257 26 T C 1.819 176.661 174.700 0.237 0.000 1.105 26 T CA 0.142 62.302 62.100 0.099 0.000 1.104 26 T CB -0.203 68.704 68.868 0.065 0.000 0.925 26 T HN 0.081 nan 8.240 nan 0.000 0.498 27 I N 0.984 121.632 120.570 0.130 0.000 2.179 27 I HA -0.093 4.076 4.170 -0.001 0.000 0.242 27 I C 2.489 178.691 176.117 0.142 0.000 1.088 27 I CA 1.232 62.616 61.300 0.140 0.000 1.357 27 I CB -0.360 37.652 38.000 0.020 0.000 1.051 27 I HN 0.249 nan 8.210 nan 0.000 0.409 28 L N -0.471 120.799 121.223 0.078 0.000 1.970 28 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 28 L C 2.706 179.611 176.870 0.058 0.000 1.071 28 L CA 1.823 56.695 54.840 0.053 0.000 0.751 28 L CB -1.087 40.986 42.059 0.022 0.000 0.889 28 L HN 0.222 nan 8.230 nan 0.000 0.432 29 Y N -0.228 120.024 120.300 -0.080 0.000 2.144 29 Y HA -0.397 4.152 4.550 -0.001 0.000 0.277 29 Y C 2.402 178.132 175.900 -0.283 0.000 1.229 29 Y CA 2.203 60.175 58.100 -0.213 0.000 1.144 29 Y CB -0.333 37.923 38.460 -0.340 0.000 0.953 29 Y HN 0.084 nan 8.280 nan 0.000 0.515 30 Y N -1.145 119.243 120.300 0.147 0.000 2.476 30 Y HA 0.140 4.689 4.550 -0.001 0.000 0.283 30 Y C 2.428 178.329 175.900 0.001 0.000 1.109 30 Y CA 0.700 58.842 58.100 0.070 0.000 1.246 30 Y CB -0.758 37.779 38.460 0.128 0.000 1.068 30 Y HN 0.130 nan 8.280 nan 0.000 0.552 31 G N 0.906 109.816 108.800 0.184 0.000 2.434 31 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.214 31 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.214 31 G C 1.684 176.595 174.900 0.017 0.000 1.202 31 G CA 1.115 46.268 45.100 0.088 0.000 0.788 31 G HN 0.423 nan 8.290 nan 0.000 0.539 32 K N 0.357 120.739 120.400 -0.031 0.000 2.113 32 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 32 K C 2.377 178.897 176.600 -0.133 0.000 1.047 32 K CA 1.277 57.514 56.287 -0.083 0.000 0.928 32 K CB -0.378 32.065 32.500 -0.094 0.000 0.716 32 K HN 0.226 nan 8.250 nan 0.000 0.446 33 R N 0.995 121.363 120.500 -0.220 0.000 2.088 33 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 33 R C 2.402 178.674 176.300 -0.047 0.000 1.136 33 R CA 2.127 58.112 56.100 -0.192 0.000 0.926 33 R CB -0.093 30.021 30.300 -0.309 0.000 0.837 33 R HN 0.273 nan 8.270 nan 0.000 0.429 34 R N -0.872 119.647 120.500 0.032 0.000 2.299 34 R HA 0.095 4.435 4.340 -0.001 0.000 0.197 34 R C 0.492 176.811 176.300 0.031 0.000 0.971 34 R CA 0.542 56.673 56.100 0.053 0.000 1.030 34 R CB 0.468 30.825 30.300 0.096 0.000 0.932 34 R HN 0.473 nan 8.270 nan 0.000 0.477 35 G N 1.408 110.218 108.800 0.016 0.000 2.546 35 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.285 35 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.285 35 G C 0.185 175.105 174.900 0.032 0.000 1.105 35 G CA -0.417 44.693 45.100 0.017 0.000 1.189 35 G HN 0.151 nan 8.290 nan 0.000 0.534 36 I N 1.069 121.662 120.570 0.037 0.000 2.556 36 I HA 0.562 4.732 4.170 -0.001 0.000 0.251 36 I C 1.761 177.907 176.117 0.048 0.000 1.105 36 I CA 1.747 63.077 61.300 0.050 0.000 1.436 36 I CB -0.288 37.752 38.000 0.065 0.000 1.139 36 I HN 2.044 nan 8.210 nan 0.000 0.438 37 A N 0.693 123.534 122.820 0.035 0.000 2.435 37 A HA 0.084 4.404 4.320 -0.001 0.000 0.686 37 A C -1.000 176.605 177.584 0.034 0.000 0.138 37 A CA -0.270 51.786 52.037 0.032 0.000 0.025 37 A CB -1.274 17.752 19.000 0.044 0.000 3.974 37 A HN 0.144 nan 8.150 nan 0.000 0.548 38 L N 4.024 125.246 121.223 -0.002 0.000 2.506 38 L HA 0.622 4.961 4.340 -0.001 0.000 0.257 38 L C -1.287 175.510 176.870 -0.121 0.000 0.964 38 L CA -0.848 53.959 54.840 -0.054 0.000 0.836 38 L CB 1.310 43.339 42.059 -0.050 0.000 1.384 38 L HN 0.487 nan 8.230 nan 0.000 0.410 39 P HA -0.157 nan 4.420 nan 0.000 0.222 39 P C 0.044 177.259 177.300 -0.141 0.000 1.154 39 P CA 2.035 64.971 63.100 -0.273 0.000 0.874 39 P CB 0.503 31.878 31.700 -0.542 0.000 0.787 40 A N -2.079 120.667 122.820 -0.123 0.000 2.791 40 A HA 0.513 4.833 4.320 -0.001 0.000 0.309 40 A C -0.953 176.599 177.584 -0.054 0.000 1.200 40 A CA -0.253 51.742 52.037 -0.070 0.000 0.635 40 A CB -0.004 18.961 19.000 -0.059 0.000 1.393 40 A HN -0.145 nan 8.150 nan 0.000 0.557 41 D N -0.632 119.745 120.400 -0.039 0.000 2.650 41 D HA 0.372 5.011 4.640 -0.001 0.000 0.265 41 D C -0.548 175.737 176.300 -0.026 0.000 1.339 41 D CA 0.459 54.440 54.000 -0.031 0.000 0.816 41 D CB 0.812 41.597 40.800 -0.025 0.000 1.091 41 D HN 0.443 nan 8.370 nan 0.000 0.483 42 T N -0.748 113.789 114.554 -0.029 0.000 2.887 42 T HA 0.325 4.675 4.350 -0.001 0.000 0.288 42 T C -2.008 172.674 174.700 -0.029 0.000 1.021 42 T CA -2.414 59.671 62.100 -0.024 0.000 1.000 42 T CB 1.612 70.468 68.868 -0.021 0.000 1.034 42 T HN -0.267 nan 8.240 nan 0.000 0.467 43 P HA -0.047 nan 4.420 nan 0.000 0.216 43 P C 0.873 178.152 177.300 -0.034 0.000 1.150 43 P CA 1.000 64.082 63.100 -0.031 0.000 0.837 43 P CB 0.283 31.968 31.700 -0.025 0.000 0.786 44 E N -0.299 119.886 120.200 -0.026 0.000 2.051 44 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 44 E C 2.038 178.623 176.600 -0.025 0.000 0.991 44 E CA 0.960 57.347 56.400 -0.022 0.000 0.799 44 E CB -1.036 28.655 29.700 -0.014 0.000 0.748 44 E HN 0.203 nan 8.360 nan 0.000 0.449 45 E N 0.411 120.594 120.200 -0.028 0.000 2.065 45 E HA -0.215 4.135 4.350 -0.001 0.000 0.201 45 E C 2.131 178.699 176.600 -0.054 0.000 1.016 45 E CA 0.871 57.249 56.400 -0.036 0.000 0.818 45 E CB -0.414 29.262 29.700 -0.041 0.000 0.749 45 E HN 0.178 nan 8.360 nan 0.000 0.453 46 L N 0.912 122.097 121.223 -0.064 0.000 1.989 46 L HA -0.259 4.081 4.340 -0.001 0.000 0.211 46 L C 2.720 179.534 176.870 -0.094 0.000 1.071 46 L CA 1.969 56.754 54.840 -0.091 0.000 0.749 46 L CB -0.395 41.612 42.059 -0.087 0.000 0.890 46 L HN 0.149 nan 8.230 nan 0.000 0.431 47 Q N -0.565 119.192 119.800 -0.072 0.000 2.061 47 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 47 Q C 2.029 178.006 176.000 -0.040 0.000 0.984 47 Q CA 2.155 57.921 55.803 -0.063 0.000 0.846 47 Q CB -0.157 28.558 28.738 -0.038 0.000 0.902 47 Q HN 0.557 nan 8.270 nan 0.000 0.421 48 N N -0.347 118.337 118.700 -0.027 0.000 2.364 48 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 48 N C 1.336 176.843 175.510 -0.005 0.000 1.022 48 N CA 1.073 54.120 53.050 -0.005 0.000 0.883 48 N CB 0.077 38.565 38.487 0.002 0.000 0.965 48 N HN 0.373 nan 8.380 nan 0.000 0.438 49 I N 1.008 121.555 120.570 -0.037 0.000 2.703 49 I HA -0.069 4.100 4.170 -0.001 0.000 0.259 49 I C 2.307 178.416 176.117 -0.013 0.000 1.151 49 I CA 0.667 61.949 61.300 -0.031 0.000 1.470 49 I CB -1.054 36.891 38.000 -0.090 0.000 1.112 49 I HN 0.079 nan 8.210 nan 0.000 0.437 50 I N 0.427 120.963 120.570 -0.057 0.000 3.251 50 I HA 0.188 4.357 4.170 -0.001 0.000 0.277 50 I C 1.212 177.305 176.117 -0.041 0.000 1.268 50 I CA 0.247 61.533 61.300 -0.024 0.000 1.449 50 I CB -1.241 36.753 38.000 -0.010 0.000 1.083 50 I HN 0.057 nan 8.210 nan 0.000 0.464 51 G N 3.559 112.345 108.800 -0.023 0.000 2.178 51 G HA2 0.211 4.170 3.960 -0.001 0.000 0.244 51 G HA3 0.211 4.170 3.960 -0.001 0.000 0.244 51 G C 0.007 174.945 174.900 0.063 0.000 1.213 51 G CA -0.192 44.925 45.100 0.029 0.000 0.912 51 G HN 0.415 nan 8.290 nan 0.000 0.474 52 M N 1.898 121.560 119.600 0.103 0.000 2.613 52 M HA 0.467 4.947 4.480 -0.001 0.000 0.301 52 M C -0.041 176.317 176.300 0.097 0.000 1.205 52 M CA -0.851 54.516 55.300 0.110 0.000 0.950 52 M CB 1.917 34.606 32.600 0.148 0.000 1.585 52 M HN 0.511 nan 8.290 nan 0.000 0.490 53 D N -0.633 119.801 120.400 0.057 0.000 2.783 53 D HA 0.261 4.900 4.640 -0.001 0.000 0.306 53 D C -0.773 175.512 176.300 -0.027 0.000 1.633 53 D CA -0.287 53.724 54.000 0.019 0.000 0.796 53 D CB 0.463 41.326 40.800 0.105 0.000 1.230 53 D HN 0.574 nan 8.370 nan 0.000 0.441 54 K N 1.178 121.556 120.400 -0.036 0.000 2.570 54 K HA 0.298 4.617 4.320 -0.001 0.000 0.256 54 K C -3.041 173.571 176.600 0.019 0.000 0.939 54 K CA -1.302 54.999 56.287 0.025 0.000 0.833 54 K CB 2.952 35.489 32.500 0.062 0.000 1.318 54 K HN -0.168 nan 8.250 nan 0.000 0.433 55 P HA 0.042 nan 4.420 nan 0.000 0.266 55 P C -0.781 176.557 177.300 0.063 0.000 1.186 55 P CA 0.241 63.366 63.100 0.042 0.000 0.767 55 P CB 0.536 32.264 31.700 0.046 0.000 0.820 56 L N 0.456 121.727 121.223 0.079 0.000 2.359 56 L HA 0.479 4.819 4.340 -0.001 0.000 0.256 56 L C 0.920 177.836 176.870 0.077 0.000 1.026 56 L CA -1.123 53.772 54.840 0.092 0.000 0.828 56 L CB 1.782 43.926 42.059 0.143 0.000 1.406 56 L HN 0.323 nan 8.230 nan 0.000 0.413 57 T N -1.616 112.980 114.554 0.070 0.000 2.856 57 T HA 0.003 4.353 4.350 -0.001 0.000 0.329 57 T C 1.151 175.916 174.700 0.107 0.000 1.094 57 T CA -0.089 62.050 62.100 0.065 0.000 1.112 57 T CB 0.710 69.609 68.868 0.053 0.000 1.009 57 T HN 0.646 nan 8.240 nan 0.000 0.550 58 L N 2.029 123.300 121.223 0.081 0.000 1.970 58 L HA 0.004 4.344 4.340 -0.001 0.000 0.212 58 L C -0.593 176.388 176.870 0.185 0.000 1.071 58 L CA 1.608 56.527 54.840 0.132 0.000 0.751 58 L CB -1.473 40.625 42.059 0.064 0.000 0.889 58 L HN 0.568 nan 8.230 nan 0.000 0.432 59 P HA -0.287 nan 4.420 nan 0.000 0.218 59 P C 1.114 178.468 177.300 0.089 0.000 1.132 59 P CA 2.302 65.451 63.100 0.080 0.000 0.968 59 P CB -0.173 31.556 31.700 0.047 0.000 0.783 60 D N -2.192 118.264 120.400 0.093 0.000 2.149 60 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 60 D C 1.808 178.187 176.300 0.131 0.000 1.001 60 D CA 1.122 55.175 54.000 0.088 0.000 0.849 60 D CB -0.487 40.367 40.800 0.091 0.000 0.939 60 D HN 0.146 nan 8.370 nan 0.000 0.449 61 F N 1.042 121.022 119.950 0.048 0.000 2.206 61 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 61 F C 2.138 178.015 175.800 0.129 0.000 1.090 61 F CA 0.835 58.881 58.000 0.077 0.000 1.323 61 F CB -0.065 39.006 39.000 0.118 0.000 1.028 61 F HN -0.126 nan 8.300 nan 0.000 0.492 62 L N -0.263 121.098 121.223 0.230 0.000 2.341 62 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 62 L C 2.683 179.585 176.870 0.053 0.000 1.115 62 L CA 0.648 55.597 54.840 0.182 0.000 0.820 62 L CB -1.101 41.078 42.059 0.200 0.000 0.944 62 L HN 0.202 nan 8.230 nan 0.000 0.452 63 A N 0.922 123.711 122.820 -0.051 0.000 1.933 63 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 63 A C 2.302 179.632 177.584 -0.423 0.000 1.175 63 A CA 1.566 53.474 52.037 -0.215 0.000 0.628 63 A CB -0.299 18.548 19.000 -0.255 0.000 0.814 63 A HN 0.330 nan 8.150 nan 0.000 0.444 64 K N -1.052 119.148 120.400 -0.334 0.000 2.089 64 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 64 K C 1.583 177.937 176.600 -0.409 0.000 1.048 64 K CA 1.953 58.098 56.287 -0.236 0.000 0.926 64 K CB -0.497 31.828 32.500 -0.292 0.000 0.714 64 K HN 0.558 nan 8.250 nan 0.000 0.448 65 F N 1.813 121.440 119.950 -0.538 0.000 2.134 65 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 65 F C 2.146 177.474 175.800 -0.787 0.000 1.097 65 F CA 1.051 58.516 58.000 -0.892 0.000 1.264 65 F CB -0.272 38.414 39.000 -0.525 0.000 1.001 65 F HN 0.052 nan 8.300 nan 0.000 0.479 66 D N -0.332 120.012 120.400 -0.094 0.000 2.172 66 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 66 D C 1.946 178.204 176.300 -0.070 0.000 0.999 66 D CA 1.806 55.795 54.000 -0.018 0.000 0.856 66 D CB -0.367 40.431 40.800 -0.002 0.000 0.934 66 D HN 0.380 nan 8.370 nan 0.000 0.453 67 Y N -0.352 119.861 120.300 -0.145 0.000 2.176 67 Y HA -0.172 4.378 4.550 -0.001 0.000 0.291 67 Y C 2.445 178.291 175.900 -0.090 0.000 1.122 67 Y CA 0.939 58.993 58.100 -0.076 0.000 1.128 67 Y CB -0.957 37.501 38.460 -0.002 0.000 1.005 67 Y HN 0.119 nan 8.280 nan 0.000 0.509 68 Y N -2.888 117.435 120.300 0.039 0.000 2.476 68 Y HA 0.138 4.688 4.550 -0.001 0.000 0.283 68 Y C 1.959 177.752 175.900 -0.179 0.000 1.109 68 Y CA -0.145 57.913 58.100 -0.070 0.000 1.246 68 Y CB -0.746 37.662 38.460 -0.086 0.000 1.068 68 Y HN -0.091 nan 8.280 nan 0.000 0.552 69 M N 1.862 121.094 119.600 -0.612 0.000 2.106 69 M HA -0.101 4.378 4.480 -0.001 0.000 0.259 69 M C -0.492 175.533 176.300 -0.458 0.000 1.068 69 M CA 1.656 56.529 55.300 -0.712 0.000 1.100 69 M CB -2.314 29.229 32.600 -1.760 0.000 1.351 69 M HN 0.237 nan 8.290 nan 0.000 0.404 70 P HA -0.047 nan 4.420 nan 0.000 0.228 70 P C 1.005 178.298 177.300 -0.013 0.000 1.151 70 P CA 1.566 64.632 63.100 -0.057 0.000 0.770 70 P CB -0.236 31.495 31.700 0.051 0.000 0.786 71 A N -0.117 122.701 122.820 -0.002 0.000 2.014 71 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 71 A C 2.160 179.719 177.584 -0.042 0.000 1.163 71 A CA 1.067 53.132 52.037 0.046 0.000 0.652 71 A CB -0.800 18.273 19.000 0.122 0.000 0.808 71 A HN 0.082 nan 8.150 nan 0.000 0.449 72 I N -0.907 119.604 120.570 -0.097 0.000 3.039 72 I HA 0.142 4.312 4.170 -0.001 0.000 0.270 72 I C 1.531 177.549 176.117 -0.164 0.000 1.150 72 I CA 0.622 61.799 61.300 -0.206 0.000 1.448 72 I CB -1.521 36.398 38.000 -0.134 0.000 1.197 72 I HN 0.234 nan 8.210 nan 0.000 0.450 73 A N 0.852 123.616 122.820 -0.094 0.000 2.498 73 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 73 A C 1.523 179.113 177.584 0.010 0.000 1.068 73 A CA 0.870 52.905 52.037 -0.002 0.000 0.766 73 A CB -0.275 18.809 19.000 0.141 0.000 1.003 73 A HN 0.767 nan 8.150 nan 0.000 0.497 74 G N 0.029 108.837 108.800 0.013 0.000 2.284 74 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.261 74 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.261 74 G C 0.576 175.456 174.900 -0.033 0.000 0.997 74 G CA 0.596 45.697 45.100 0.001 0.000 0.621 74 G HN 1.567 nan 8.290 nan 0.000 0.534 75 C N 2.918 122.165 119.300 -0.089 0.000 2.223 75 C HA 0.605 5.064 4.460 -0.001 0.000 0.324 75 C C 2.209 177.133 174.990 -0.110 0.000 1.196 75 C CA -0.112 58.839 59.018 -0.111 0.000 1.628 75 C CB -0.462 27.152 27.740 -0.211 0.000 2.229 75 C HN 0.559 nan 8.230 nan 0.000 0.486 76 R N 2.938 123.408 120.500 -0.049 0.000 2.136 76 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 76 R C 1.839 178.128 176.300 -0.018 0.000 1.131 76 R CA 2.381 58.461 56.100 -0.033 0.000 0.937 76 R CB -0.601 29.692 30.300 -0.011 0.000 0.863 76 R HN 0.899 nan 8.270 nan 0.000 0.435 77 D N 1.285 121.707 120.400 0.037 0.000 2.149 77 D HA -0.181 4.458 4.640 -0.001 0.000 0.198 77 D C 1.896 178.248 176.300 0.087 0.000 0.990 77 D CA 1.478 55.535 54.000 0.095 0.000 0.839 77 D CB -0.114 40.780 40.800 0.156 0.000 0.948 77 D HN 0.327 nan 8.370 nan 0.000 0.460 78 A N 1.637 124.401 122.820 -0.093 0.000 1.873 78 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 78 A C 2.458 179.949 177.584 -0.155 0.000 1.193 78 A CA 1.769 53.605 52.037 -0.334 0.000 0.629 78 A CB -0.603 17.837 19.000 -0.933 0.000 0.826 78 A HN 0.281 nan 8.150 nan 0.000 0.447 79 I N -0.047 120.437 120.570 -0.144 0.000 2.163 79 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 79 I C 2.348 178.416 176.117 -0.081 0.000 1.085 79 I CA 2.086 63.313 61.300 -0.122 0.000 1.347 79 I CB -1.487 36.441 38.000 -0.121 0.000 1.044 79 I HN 0.427 nan 8.210 nan 0.000 0.408 80 K N 0.966 121.341 120.400 -0.043 0.000 2.020 80 K HA -0.259 4.061 4.320 -0.001 0.000 0.212 80 K C 2.380 179.020 176.600 0.066 0.000 1.050 80 K CA 2.080 58.368 56.287 0.003 0.000 0.929 80 K CB -0.091 32.408 32.500 -0.002 0.000 0.714 80 K HN 0.137 nan 8.250 nan 0.000 0.443 81 R N 1.378 121.921 120.500 0.071 0.000 2.081 81 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 81 R C 2.334 178.726 176.300 0.152 0.000 1.131 81 R CA 1.786 57.966 56.100 0.133 0.000 0.960 81 R CB -0.556 29.822 30.300 0.129 0.000 0.856 81 R HN 0.498 nan 8.270 nan 0.000 0.436 82 I N -1.445 119.171 120.570 0.077 0.000 2.286 82 I HA -0.050 4.119 4.170 -0.001 0.000 0.248 82 I C 2.230 178.393 176.117 0.077 0.000 1.115 82 I CA 1.591 62.929 61.300 0.062 0.000 1.392 82 I CB -0.713 37.290 38.000 0.004 0.000 1.065 82 I HN 0.203 nan 8.210 nan 0.000 0.418 83 A N 0.971 123.811 122.820 0.033 0.000 1.877 83 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 83 A C 2.374 180.068 177.584 0.184 0.000 1.186 83 A CA 1.899 53.965 52.037 0.048 0.000 0.620 83 A CB -1.364 17.627 19.000 -0.016 0.000 0.822 83 A HN 0.668 nan 8.150 nan 0.000 0.443 84 Y N 0.919 121.276 120.300 0.094 0.000 2.181 84 Y HA -0.211 4.339 4.550 -0.001 0.000 0.288 84 Y C 2.282 178.258 175.900 0.127 0.000 1.146 84 Y CA 2.296 60.483 58.100 0.145 0.000 1.164 84 Y CB -0.190 38.342 38.460 0.120 0.000 0.982 84 Y HN 0.486 nan 8.280 nan 0.000 0.515 85 E N -0.835 119.426 120.200 0.102 0.000 2.204 85 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 85 E C 1.910 178.440 176.600 -0.117 0.000 0.989 85 E CA 1.096 57.464 56.400 -0.053 0.000 0.824 85 E CB -0.449 29.273 29.700 0.038 0.000 0.756 85 E HN 0.602 nan 8.360 nan 0.000 0.477 86 F N 1.539 121.403 119.950 -0.143 0.000 2.146 86 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 86 F C 2.009 177.699 175.800 -0.184 0.000 1.096 86 F CA 1.035 58.956 58.000 -0.131 0.000 1.275 86 F CB -0.189 38.771 39.000 -0.066 0.000 1.008 86 F HN -0.222 nan 8.300 nan 0.000 0.480 87 V N 0.923 120.685 119.914 -0.253 0.000 2.252 87 V HA -0.369 3.751 4.120 -0.001 0.000 0.249 87 V C 2.377 178.129 176.094 -0.570 0.000 1.056 87 V CA 2.333 64.423 62.300 -0.351 0.000 1.022 87 V CB -1.190 30.606 31.823 -0.045 0.000 0.641 87 V HN 0.490 nan 8.190 nan 0.000 0.445 88 E N -0.016 119.641 120.200 -0.905 0.000 2.068 88 E HA -0.328 4.021 4.350 -0.001 0.000 0.207 88 E C 2.202 178.394 176.600 -0.680 0.000 1.032 88 E CA 2.577 58.221 56.400 -1.260 0.000 0.839 88 E CB -0.279 28.531 29.700 -1.484 0.000 0.758 88 E HN 0.569 nan 8.360 nan 0.000 0.457 89 M N -0.083 119.204 119.600 -0.522 0.000 2.113 89 M HA -0.252 4.228 4.480 -0.001 0.000 0.255 89 M C 2.343 178.417 176.300 -0.377 0.000 1.073 89 M CA 1.877 56.950 55.300 -0.380 0.000 1.091 89 M CB -0.259 32.157 32.600 -0.306 0.000 1.309 89 M HN -0.078 nan 8.290 nan 0.000 0.407 90 K N 0.318 120.399 120.400 -0.531 0.000 2.147 90 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 90 K C 1.971 178.403 176.600 -0.280 0.000 1.049 90 K CA 1.447 57.478 56.287 -0.427 0.000 0.936 90 K CB -0.659 31.476 32.500 -0.608 0.000 0.722 90 K HN 0.388 nan 8.250 nan 0.000 0.446 91 A N 1.132 123.777 122.820 -0.291 0.000 1.930 91 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 91 A C 1.663 179.152 177.584 -0.159 0.000 1.175 91 A CA 1.456 53.385 52.037 -0.181 0.000 0.627 91 A CB -0.300 18.618 19.000 -0.136 0.000 0.815 91 A HN 0.286 nan 8.150 nan 0.000 0.443 92 K N -0.070 120.210 120.400 -0.199 0.000 2.283 92 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 92 K C 0.527 177.042 176.600 -0.142 0.000 1.048 92 K CA 1.138 57.331 56.287 -0.157 0.000 0.948 92 K CB -0.154 32.248 32.500 -0.164 0.000 0.742 92 K HN 0.322 nan 8.250 nan 0.000 0.458 93 D N 0.213 120.519 120.400 -0.157 0.000 2.363 93 D HA -0.005 4.634 4.640 -0.001 0.000 0.220 93 D C 1.142 177.354 176.300 -0.147 0.000 0.994 93 D CA 0.857 54.774 54.000 -0.139 0.000 0.890 93 D CB 0.289 41.017 40.800 -0.120 0.000 0.906 93 D HN 0.404 nan 8.370 nan 0.000 0.530 94 G N 0.451 109.169 108.800 -0.137 0.000 2.143 94 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 94 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 94 G C 0.414 175.251 174.900 -0.105 0.000 0.991 94 G CA 0.311 45.333 45.100 -0.131 0.000 0.689 94 G HN 0.294 nan 8.290 nan 0.000 0.522 95 V N 0.721 120.580 119.914 -0.093 0.000 2.614 95 V HA 0.343 4.463 4.120 -0.001 0.000 0.291 95 V C 1.821 177.898 176.094 -0.029 0.000 1.049 95 V CA 0.341 62.613 62.300 -0.048 0.000 1.038 95 V CB 1.508 33.303 31.823 -0.048 0.000 0.980 95 V HN 0.840 nan 8.190 nan 0.000 0.481 96 V N 1.643 121.566 119.914 0.016 0.000 3.523 96 V HA 0.340 4.459 4.120 -0.001 0.000 0.255 96 V C 0.138 176.313 176.094 0.135 0.000 1.226 96 V CA 0.302 62.626 62.300 0.040 0.000 1.092 96 V CB -0.445 31.384 31.823 0.009 0.000 0.817 96 V HN 0.704 nan 8.190 nan 0.000 0.458 97 Y N -0.088 120.207 120.300 -0.007 0.000 2.396 97 Y HA 0.743 5.292 4.550 -0.001 0.000 0.332 97 Y C -1.251 174.675 175.900 0.043 0.000 1.034 97 Y CA -1.066 57.043 58.100 0.014 0.000 1.057 97 Y CB 2.143 40.601 38.460 -0.004 0.000 1.220 97 Y HN -0.037 nan 8.280 nan 0.000 0.440 98 V N 6.241 125.815 119.914 -0.566 0.000 2.735 98 V HA 0.517 4.636 4.120 -0.001 0.000 0.310 98 V C -1.176 174.533 176.094 -0.641 0.000 1.061 98 V CA -0.499 61.545 62.300 -0.426 0.000 0.913 98 V CB 2.061 33.855 31.823 -0.049 0.000 1.005 98 V HN 0.901 nan 8.190 nan 0.000 0.428 99 E N 3.602 123.573 120.200 -0.382 0.000 2.197 99 E HA 0.527 4.877 4.350 -0.001 0.000 0.281 99 E C -1.175 175.412 176.600 -0.021 0.000 0.995 99 E CA -0.319 55.986 56.400 -0.159 0.000 0.808 99 E CB 2.243 31.916 29.700 -0.046 0.000 1.093 99 E HN 0.503 nan 8.360 nan 0.000 0.394 100 V N 4.549 124.449 119.914 -0.023 0.000 2.555 100 V HA 0.507 4.626 4.120 -0.001 0.000 0.302 100 V C -0.773 175.301 176.094 -0.034 0.000 1.038 100 V CA -0.563 61.686 62.300 -0.084 0.000 0.887 100 V CB 1.251 32.861 31.823 -0.356 0.000 0.991 100 V HN 0.677 nan 8.190 nan 0.000 0.434 101 R N 5.373 125.833 120.500 -0.067 0.000 2.854 101 R HA 0.711 5.050 4.340 -0.001 0.000 0.271 101 R C -1.693 174.664 176.300 0.096 0.000 0.996 101 R CA -0.478 55.583 56.100 -0.065 0.000 0.961 101 R CB 2.014 32.197 30.300 -0.195 0.000 1.182 101 R HN 0.879 nan 8.270 nan 0.000 0.479 102 Y N -3.078 117.209 120.300 -0.023 0.000 2.732 102 Y HA 0.403 4.952 4.550 -0.001 0.000 0.342 102 Y C -1.575 174.374 175.900 0.082 0.000 1.203 102 Y CA -1.106 57.028 58.100 0.057 0.000 1.092 102 Y CB 1.083 39.556 38.460 0.023 0.000 1.345 102 Y HN 0.657 nan 8.280 nan 0.000 0.458 103 S N 3.454 119.255 115.700 0.169 0.000 2.422 103 S HA 0.402 4.871 4.470 -0.001 0.000 0.298 103 S C -1.766 172.993 174.600 0.265 0.000 1.118 103 S CA -1.644 56.640 58.200 0.141 0.000 1.083 103 S CB 0.845 64.165 63.200 0.201 0.000 0.971 103 S HN 0.598 nan 8.310 nan 0.000 0.478 104 P HA -0.063 nan 4.420 nan 0.000 0.222 104 P C 0.582 177.808 177.300 -0.123 0.000 1.153 104 P CA 1.159 64.327 63.100 0.113 0.000 0.798 104 P CB -0.066 31.637 31.700 0.005 0.000 0.796 105 H N 0.136 119.052 119.070 -0.257 0.000 2.422 105 H HA -0.019 4.536 4.556 -0.001 0.000 0.298 105 H C 1.890 177.022 175.328 -0.328 0.000 1.098 105 H CA 1.022 56.736 56.048 -0.557 0.000 1.315 105 H CB -1.133 27.774 29.762 -1.426 0.000 1.382 105 H HN 0.106 nan 8.280 nan 0.000 0.523 106 L N 0.154 121.404 121.223 0.044 0.000 2.599 106 L HA -0.012 4.327 4.340 -0.001 0.000 0.230 106 L C 0.718 177.856 176.870 0.448 0.000 1.141 106 L CA -0.029 54.985 54.840 0.290 0.000 0.877 106 L CB 0.150 42.468 42.059 0.431 0.000 1.009 106 L HN 0.277 nan 8.230 nan 0.000 0.447 107 L N -0.516 120.833 121.223 0.210 0.000 2.616 107 L HA 0.313 4.652 4.340 -0.001 0.000 0.229 107 L C 1.278 178.193 176.870 0.075 0.000 1.110 107 L CA 0.253 55.177 54.840 0.140 0.000 0.884 107 L CB -0.934 41.150 42.059 0.042 0.000 1.115 107 L HN 0.052 nan 8.230 nan 0.000 0.481 108 A N 1.360 124.192 122.820 0.021 0.000 2.286 108 A HA 0.474 4.793 4.320 -0.001 0.000 0.286 108 A C 0.828 178.421 177.584 0.014 0.000 1.097 108 A CA -0.095 51.922 52.037 -0.032 0.000 0.821 108 A CB 0.293 19.208 19.000 -0.142 0.000 1.076 108 A HN 0.397 nan 8.150 nan 0.000 0.490 109 N N -0.826 117.877 118.700 0.005 0.000 2.241 109 N HA 0.170 4.910 4.740 -0.001 0.000 0.238 109 N C -0.467 175.050 175.510 0.011 0.000 1.244 109 N CA 0.469 53.534 53.050 0.025 0.000 0.880 109 N CB 0.556 39.072 38.487 0.048 0.000 1.179 109 N HN 0.681 nan 8.380 nan 0.000 0.513 110 S N 0.176 115.869 115.700 -0.010 0.000 2.615 110 S HA 0.300 4.769 4.470 -0.001 0.000 0.269 110 S C -1.177 173.409 174.600 -0.022 0.000 1.161 110 S CA -0.844 57.352 58.200 -0.006 0.000 0.817 110 S CB 0.735 63.934 63.200 -0.002 0.000 1.131 110 S HN 0.201 nan 8.310 nan 0.000 0.467 111 K N 0.800 121.198 120.400 -0.004 0.000 4.478 111 K HA -0.152 4.167 4.320 -0.001 0.000 0.268 111 K C -0.386 176.217 176.600 0.004 0.000 0.711 111 K CA 0.653 56.945 56.287 0.009 0.000 0.607 111 K CB -2.022 30.486 32.500 0.012 0.000 2.082 111 K HN 0.795 nan 8.250 nan 0.000 0.394 112 V N 1.031 120.963 119.914 0.031 0.000 2.567 112 V HA 0.293 4.413 4.120 -0.001 0.000 0.298 112 V C -1.285 174.919 176.094 0.183 0.000 1.047 112 V CA -0.667 61.676 62.300 0.071 0.000 0.880 112 V CB 1.941 33.722 31.823 -0.071 0.000 1.009 112 V HN 0.491 nan 8.190 nan 0.000 0.429 113 E N 7.462 127.867 120.200 0.341 0.000 2.246 113 E HA 0.601 4.951 4.350 -0.001 0.000 0.266 113 E C -2.872 173.910 176.600 0.304 0.000 0.880 113 E CA -1.982 54.573 56.400 0.259 0.000 0.762 113 E CB 2.775 32.561 29.700 0.144 0.000 1.180 113 E HN 0.574 nan 8.360 nan 0.000 0.416 114 P HA 0.248 nan 4.420 nan 0.000 0.275 114 P C 0.201 177.589 177.300 0.147 0.000 1.228 114 P CA -0.351 62.820 63.100 0.117 0.000 0.786 114 P CB 0.302 32.023 31.700 0.035 0.000 0.927 115 I N 0.440 121.054 120.570 0.075 0.000 2.533 115 I HA 0.292 4.462 4.170 -0.001 0.000 0.284 115 I C -2.170 173.928 176.117 -0.032 0.000 1.109 115 I CA -2.068 59.258 61.300 0.044 0.000 1.412 115 I CB 0.122 38.145 38.000 0.039 0.000 1.396 115 I HN 0.147 nan 8.210 nan 0.000 0.543 116 P HA 0.112 nan 4.420 nan 0.000 0.276 116 P C -0.985 176.112 177.300 -0.338 0.000 1.252 116 P CA 0.016 62.820 63.100 -0.494 0.000 0.802 116 P CB 0.320 31.444 31.700 -0.959 0.000 1.035 117 W N -0.943 120.384 121.300 0.044 0.000 3.038 117 W HA -0.203 4.456 4.660 -0.001 0.000 0.317 117 W C 0.416 176.947 176.519 0.020 0.000 1.226 117 W CA 0.186 57.541 57.345 0.018 0.000 0.612 117 W CB -3.191 26.276 29.460 0.012 0.000 2.296 117 W HN 0.404 nan 8.180 nan 0.000 1.251 118 N N -1.236 117.546 118.700 0.137 0.000 2.653 118 N HA -0.255 4.485 4.740 -0.001 0.000 0.248 118 N C 0.490 176.066 175.510 0.111 0.000 1.154 118 N CA 2.010 55.122 53.050 0.102 0.000 0.780 118 N CB -1.305 37.241 38.487 0.098 0.000 1.155 118 N HN 0.642 nan 8.380 nan 0.000 0.570 119 Q N -0.185 119.701 119.800 0.143 0.000 2.479 119 Q HA 0.425 4.765 4.340 -0.001 0.000 0.267 119 Q C 0.618 176.665 176.000 0.079 0.000 1.071 119 Q CA 0.657 56.535 55.803 0.125 0.000 0.935 119 Q CB 0.456 29.283 28.738 0.148 0.000 1.295 119 Q HN 0.423 nan 8.270 nan 0.000 0.476 120 A N 1.482 124.342 122.820 0.066 0.000 2.286 120 A HA 0.297 4.617 4.320 -0.001 0.000 0.286 120 A C -0.141 177.470 177.584 0.045 0.000 1.097 120 A CA -0.663 51.403 52.037 0.049 0.000 0.821 120 A CB 0.400 19.424 19.000 0.041 0.000 1.076 120 A HN 0.760 nan 8.150 nan 0.000 0.490 121 E N 0.173 120.395 120.200 0.036 0.000 2.376 121 E HA 0.624 4.974 4.350 -0.001 0.000 0.254 121 E C 0.304 176.920 176.600 0.027 0.000 1.213 121 E CA -0.243 56.176 56.400 0.031 0.000 0.945 121 E CB 0.606 30.322 29.700 0.027 0.000 1.057 121 E HN 1.108 nan 8.360 nan 0.000 0.479 122 G N -0.016 108.797 108.800 0.022 0.000 2.328 122 G HA2 0.241 4.200 3.960 -0.001 0.000 0.295 122 G HA3 0.241 4.200 3.960 -0.001 0.000 0.295 122 G C -1.453 173.454 174.900 0.013 0.000 1.413 122 G CA -0.154 44.958 45.100 0.020 0.000 0.817 122 G HN 0.621 nan 8.290 nan 0.000 0.546 123 D N -0.823 119.582 120.400 0.010 0.000 2.501 123 D HA 0.187 4.827 4.640 -0.001 0.000 0.224 123 D C 0.484 176.782 176.300 -0.003 0.000 1.202 123 D CA -0.332 53.670 54.000 0.004 0.000 0.829 123 D CB 0.468 41.272 40.800 0.007 0.000 1.023 123 D HN 0.318 nan 8.370 nan 0.000 0.499 124 L N 2.126 123.345 121.223 -0.007 0.000 2.261 124 L HA 0.343 4.683 4.340 -0.001 0.000 0.289 124 L C 0.151 176.999 176.870 -0.037 0.000 1.059 124 L CA -0.233 54.595 54.840 -0.020 0.000 0.816 124 L CB 0.877 42.924 42.059 -0.020 0.000 1.191 124 L HN 0.105 nan 8.230 nan 0.000 0.431 125 T N 1.042 115.569 114.554 -0.045 0.000 2.934 125 T HA 0.417 4.766 4.350 -0.001 0.000 0.283 125 T C -1.950 172.678 174.700 -0.120 0.000 1.005 125 T CA -1.905 60.151 62.100 -0.073 0.000 1.041 125 T CB 1.723 70.561 68.868 -0.049 0.000 1.042 125 T HN 0.266 nan 8.240 nan 0.000 0.505 126 P HA -0.160 nan 4.420 nan 0.000 0.215 126 P C 1.412 178.596 177.300 -0.194 0.000 1.163 126 P CA 1.110 64.007 63.100 -0.338 0.000 0.894 126 P CB -0.034 31.250 31.700 -0.693 0.000 0.791 127 D N -0.399 119.935 120.400 -0.110 0.000 2.133 127 D HA -0.250 4.390 4.640 -0.001 0.000 0.192 127 D C 1.929 178.228 176.300 -0.002 0.000 1.001 127 D CA 1.428 55.440 54.000 0.020 0.000 0.844 127 D CB -0.174 40.670 40.800 0.074 0.000 0.944 127 D HN 0.222 nan 8.370 nan 0.000 0.447 128 E N -0.292 119.893 120.200 -0.025 0.000 2.051 128 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 128 E C 2.378 178.935 176.600 -0.073 0.000 0.991 128 E CA 1.087 57.468 56.400 -0.032 0.000 0.799 128 E CB 0.103 29.790 29.700 -0.023 0.000 0.748 128 E HN 0.087 nan 8.360 nan 0.000 0.449 129 V N 1.025 120.890 119.914 -0.081 0.000 2.250 129 V HA -0.334 3.786 4.120 -0.001 0.000 0.253 129 V C 2.516 178.548 176.094 -0.104 0.000 1.065 129 V CA 2.032 64.281 62.300 -0.085 0.000 1.039 129 V CB -0.989 30.799 31.823 -0.059 0.000 0.647 129 V HN 0.451 nan 8.190 nan 0.000 0.446 130 V N -1.266 118.585 119.914 -0.105 0.000 2.427 130 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 130 V C 2.410 178.281 176.094 -0.372 0.000 1.051 130 V CA 2.636 64.836 62.300 -0.166 0.000 1.048 130 V CB -0.169 31.555 31.823 -0.165 0.000 0.666 130 V HN 0.547 nan 8.190 nan 0.000 0.456 131 S N 0.003 115.454 115.700 -0.416 0.000 2.359 131 S HA -0.184 4.285 4.470 -0.001 0.000 0.223 131 S C 1.733 176.250 174.600 -0.138 0.000 1.039 131 S CA 2.467 60.503 58.200 -0.273 0.000 1.042 131 S CB -0.527 62.617 63.200 -0.095 0.000 0.915 131 S HN 0.660 nan 8.310 nan 0.000 0.439 132 L N 0.654 121.810 121.223 -0.111 0.000 1.961 132 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 132 L C 2.386 179.205 176.870 -0.085 0.000 1.072 132 L CA 1.153 55.946 54.840 -0.078 0.000 0.749 132 L CB -1.025 40.989 42.059 -0.075 0.000 0.889 132 L HN 0.144 nan 8.230 nan 0.000 0.432 133 V N 1.411 121.241 119.914 -0.141 0.000 2.280 133 V HA -0.399 3.721 4.120 -0.001 0.000 0.258 133 V C 2.351 178.395 176.094 -0.082 0.000 1.081 133 V CA 2.594 64.787 62.300 -0.179 0.000 1.070 133 V CB -1.077 30.532 31.823 -0.357 0.000 0.666 133 V HN 0.799 nan 8.190 nan 0.000 0.450 134 N N -0.316 118.341 118.700 -0.073 0.000 2.250 134 N HA -0.155 4.585 4.740 -0.001 0.000 0.181 134 N C 1.673 177.196 175.510 0.023 0.000 1.017 134 N CA 1.483 54.524 53.050 -0.015 0.000 0.866 134 N CB -0.582 37.890 38.487 -0.025 0.000 0.985 134 N HN 0.539 nan 8.380 nan 0.000 0.429 135 Q N 0.125 119.930 119.800 0.008 0.000 2.103 135 Q HA -0.168 4.171 4.340 -0.001 0.000 0.213 135 Q C 2.095 178.145 176.000 0.083 0.000 1.008 135 Q CA 2.550 58.374 55.803 0.036 0.000 0.879 135 Q CB -0.865 27.880 28.738 0.012 0.000 0.946 135 Q HN 0.651 nan 8.270 nan 0.000 0.413 136 G N -0.201 108.650 108.800 0.085 0.000 2.421 136 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 136 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 136 G C 1.146 176.185 174.900 0.232 0.000 1.171 136 G CA 0.708 45.924 45.100 0.193 0.000 0.775 136 G HN 0.159 nan 8.290 nan 0.000 0.543 137 L N 0.610 121.916 121.223 0.137 0.000 2.042 137 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 137 L C 2.926 179.879 176.870 0.139 0.000 1.076 137 L CA 1.433 56.357 54.840 0.140 0.000 0.749 137 L CB -1.409 40.713 42.059 0.105 0.000 0.893 137 L HN 0.340 nan 8.230 nan 0.000 0.432 138 Q N -0.517 119.356 119.800 0.122 0.000 1.990 138 Q HA -0.207 4.132 4.340 -0.001 0.000 0.200 138 Q C 2.156 178.227 176.000 0.119 0.000 0.980 138 Q CA 1.825 57.692 55.803 0.107 0.000 0.832 138 Q CB -0.101 28.688 28.738 0.086 0.000 0.897 138 Q HN 0.551 nan 8.270 nan 0.000 0.427 139 E N -0.153 120.141 120.200 0.157 0.000 2.110 139 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 139 E C 1.972 178.718 176.600 0.242 0.000 0.988 139 E CA 0.941 57.451 56.400 0.184 0.000 0.804 139 E CB -0.276 29.542 29.700 0.197 0.000 0.745 139 E HN 0.472 nan 8.360 nan 0.000 0.458 140 G N 1.442 110.419 108.800 0.296 0.000 2.432 140 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.219 140 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.219 140 G C 1.421 176.395 174.900 0.123 0.000 1.135 140 G CA 0.990 46.143 45.100 0.088 0.000 0.767 140 G HN 0.348 nan 8.290 nan 0.000 0.550 141 E N 0.431 120.694 120.200 0.105 0.000 2.038 141 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 141 E C 2.589 179.204 176.600 0.024 0.000 1.000 141 E CA 1.140 57.586 56.400 0.076 0.000 0.803 141 E CB -0.152 29.598 29.700 0.082 0.000 0.750 141 E HN 0.333 nan 8.360 nan 0.000 0.448 142 R N 0.433 120.939 120.500 0.011 0.000 2.119 142 R HA -0.165 4.174 4.340 -0.001 0.000 0.246 142 R C 1.843 178.075 176.300 -0.113 0.000 1.146 142 R CA 2.076 58.158 56.100 -0.029 0.000 0.962 142 R CB -0.136 30.160 30.300 -0.008 0.000 0.863 142 R HN 0.367 nan 8.270 nan 0.000 0.442 143 D N -1.536 118.716 120.400 -0.246 0.000 2.301 143 D HA 0.004 4.644 4.640 -0.001 0.000 0.206 143 D C 1.293 177.211 176.300 -0.636 0.000 0.979 143 D CA 0.897 54.594 54.000 -0.506 0.000 0.874 143 D CB 0.079 40.444 40.800 -0.724 0.000 0.968 143 D HN 0.212 nan 8.370 nan 0.000 0.510 144 F N -0.138 119.779 119.950 -0.055 0.000 2.656 144 F HA 0.268 4.795 4.527 -0.001 0.000 0.291 144 F C 1.800 177.558 175.800 -0.069 0.000 1.122 144 F CA 0.277 58.225 58.000 -0.086 0.000 1.427 144 F CB 0.735 39.641 39.000 -0.157 0.000 1.125 144 F HN 0.042 nan 8.300 nan 0.000 0.583 145 G N 0.894 109.739 108.800 0.074 0.000 2.141 145 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 145 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 145 G C -0.199 174.727 174.900 0.043 0.000 0.984 145 G CA -0.032 45.092 45.100 0.041 0.000 0.660 145 G HN 0.115 nan 8.290 nan 0.000 0.525 146 V N 0.652 120.601 119.914 0.059 0.000 2.472 146 V HA 0.627 4.746 4.120 -0.001 0.000 0.290 146 V C 0.525 176.659 176.094 0.065 0.000 1.037 146 V CA -0.554 61.768 62.300 0.038 0.000 0.908 146 V CB 1.777 33.593 31.823 -0.012 0.000 0.985 146 V HN 0.499 nan 8.190 nan 0.000 0.454 147 K N 4.369 124.829 120.400 0.101 0.000 2.276 147 K HA 0.548 4.868 4.320 -0.001 0.000 0.285 147 K C -1.233 175.443 176.600 0.126 0.000 1.062 147 K CA -0.042 56.344 56.287 0.166 0.000 0.918 147 K CB 1.140 33.765 32.500 0.208 0.000 1.055 147 K HN 0.413 nan 8.250 nan 0.000 0.477 148 V N 5.833 125.803 119.914 0.093 0.000 2.531 148 V HA 0.575 4.694 4.120 -0.001 0.000 0.301 148 V C -0.421 175.706 176.094 0.056 0.000 1.034 148 V CA -0.964 61.338 62.300 0.004 0.000 0.865 148 V CB 1.402 33.276 31.823 0.085 0.000 0.995 148 V HN 0.766 nan 8.190 nan 0.000 0.424 149 R N 2.144 122.632 120.500 -0.021 0.000 2.919 149 R HA 0.819 5.158 4.340 -0.001 0.000 0.260 149 R C -0.366 175.968 176.300 0.056 0.000 1.067 149 R CA -0.726 55.421 56.100 0.078 0.000 1.003 149 R CB 2.118 32.528 30.300 0.183 0.000 1.192 149 R HN 0.817 nan 8.270 nan 0.000 0.488 150 S N -0.113 115.644 115.700 0.093 0.000 2.566 150 S HA 0.687 5.156 4.470 -0.001 0.000 0.298 150 S C -0.039 174.592 174.600 0.052 0.000 1.083 150 S CA -0.862 57.390 58.200 0.088 0.000 0.978 150 S CB 1.473 64.773 63.200 0.167 0.000 1.073 150 S HN 0.438 nan 8.310 nan 0.000 0.491 151 I N 2.294 122.857 120.570 -0.011 0.000 2.406 151 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 151 I C -1.239 174.747 176.117 -0.219 0.000 0.999 151 I CA -0.976 60.294 61.300 -0.049 0.000 1.124 151 I CB 1.632 39.644 38.000 0.021 0.000 1.289 151 I HN 0.382 nan 8.210 nan 0.000 0.441 152 L N 5.766 126.865 121.223 -0.207 0.000 2.334 152 L HA 0.349 4.689 4.340 -0.001 0.000 0.277 152 L C -0.330 176.447 176.870 -0.155 0.000 1.075 152 L CA -0.512 54.143 54.840 -0.309 0.000 0.804 152 L CB 1.123 43.047 42.059 -0.225 0.000 1.174 152 L HN 0.616 nan 8.230 nan 0.000 0.438 153 C N 2.280 121.494 119.300 -0.143 0.000 2.251 153 C HA 0.429 4.889 4.460 -0.001 0.000 0.323 153 C C 0.532 175.564 174.990 0.069 0.000 1.241 153 C CA -1.191 57.827 59.018 0.001 0.000 1.601 153 C CB -0.116 27.648 27.740 0.040 0.000 2.251 153 C HN 0.809 nan 8.230 nan 0.000 0.488 154 C N 5.127 124.483 119.300 0.094 0.000 2.679 154 C HA 0.280 4.740 4.460 -0.001 0.000 0.417 154 C C 0.568 175.609 174.990 0.085 0.000 1.302 154 C CA -0.354 58.734 59.018 0.117 0.000 1.973 154 C CB -0.460 27.358 27.740 0.130 0.000 2.715 154 C HN 0.715 nan 8.230 nan 0.000 0.628 155 M N 2.254 121.927 119.600 0.122 0.000 2.336 155 M HA 0.318 4.797 4.480 -0.001 0.000 0.342 155 M C 1.244 177.556 176.300 0.020 0.000 1.128 155 M CA -0.211 55.130 55.300 0.068 0.000 1.016 155 M CB 1.080 33.751 32.600 0.118 0.000 1.665 155 M HN 0.727 nan 8.290 nan 0.000 0.445 156 R N 1.018 121.541 120.500 0.038 0.000 2.096 156 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 156 R C 1.616 178.094 176.300 0.297 0.000 1.127 156 R CA 1.440 57.613 56.100 0.123 0.000 0.968 156 R CB -0.307 30.010 30.300 0.028 0.000 0.861 156 R HN 0.714 nan 8.270 nan 0.000 0.440 157 H N -0.472 118.671 119.070 0.122 0.000 2.556 157 H HA 0.024 4.580 4.556 -0.001 0.000 0.268 157 H C 0.151 175.456 175.328 -0.039 0.000 0.996 157 H CA 0.470 56.577 56.048 0.097 0.000 1.157 157 H CB 0.212 29.974 29.762 -0.001 0.000 1.355 157 H HN 0.047 nan 8.280 nan 0.000 0.597 158 Q N 1.692 121.095 119.800 -0.660 0.000 3.230 158 Q HA 0.251 4.590 4.340 -0.001 0.000 0.303 158 Q C -2.101 173.612 176.000 -0.477 0.000 0.884 158 Q CA -1.832 53.469 55.803 -0.838 0.000 0.859 158 Q CB 1.310 29.093 28.738 -1.592 0.000 1.432 158 Q HN 0.128 nan 8.270 nan 0.000 0.403 159 P HA -0.175 nan 4.420 nan 0.000 0.222 159 P C 0.857 178.029 177.300 -0.213 0.000 1.147 159 P CA 1.202 64.094 63.100 -0.346 0.000 0.790 159 P CB 0.287 31.637 31.700 -0.584 0.000 0.780 160 S N -1.713 113.808 115.700 -0.299 0.000 2.420 160 S HA -0.160 4.310 4.470 -0.001 0.000 0.237 160 S C 1.638 176.239 174.600 0.001 0.000 1.023 160 S CA 0.775 58.858 58.200 -0.193 0.000 0.991 160 S CB -1.425 61.610 63.200 -0.275 0.000 0.792 160 S HN 0.155 nan 8.310 nan 0.000 0.488 161 W N 1.814 123.019 121.300 -0.158 0.000 2.905 161 W HA 0.431 5.091 4.660 -0.001 0.000 0.251 161 W C 2.517 178.964 176.519 -0.121 0.000 1.305 161 W CA -0.705 56.497 57.345 -0.238 0.000 1.465 161 W CB -1.439 27.632 29.460 -0.648 0.000 1.122 161 W HN 0.339 nan 8.180 nan 0.000 0.659 162 S N 0.591 116.399 115.700 0.180 0.000 2.368 162 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 162 S C 2.131 176.826 174.600 0.158 0.000 1.030 162 S CA 2.093 60.415 58.200 0.204 0.000 0.999 162 S CB -0.381 62.996 63.200 0.295 0.000 0.844 162 S HN 0.330 nan 8.310 nan 0.000 0.459 163 S N 1.028 116.805 115.700 0.128 0.000 2.453 163 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 163 S C 1.697 176.361 174.600 0.105 0.000 1.005 163 S CA 1.057 59.316 58.200 0.099 0.000 0.949 163 S CB -0.334 62.908 63.200 0.071 0.000 0.774 163 S HN 0.633 nan 8.310 nan 0.000 0.510 164 E N 1.172 121.462 120.200 0.150 0.000 2.107 164 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 164 E C 1.825 178.527 176.600 0.170 0.000 0.982 164 E CA 1.162 57.660 56.400 0.165 0.000 0.809 164 E CB -0.279 29.561 29.700 0.233 0.000 0.756 164 E HN 0.462 nan 8.360 nan 0.000 0.459 165 V N 1.869 121.907 119.914 0.207 0.000 2.220 165 V HA -0.371 3.748 4.120 -0.001 0.000 0.250 165 V C 2.713 178.844 176.094 0.062 0.000 1.056 165 V CA 2.192 64.582 62.300 0.151 0.000 1.016 165 V CB -1.487 30.415 31.823 0.130 0.000 0.639 165 V HN 0.448 nan 8.190 nan 0.000 0.446 166 V N -1.074 118.862 119.914 0.036 0.000 2.252 166 V HA -0.347 3.773 4.120 -0.001 0.000 0.255 166 V C 2.345 178.439 176.094 0.001 0.000 1.071 166 V CA 2.602 64.895 62.300 -0.012 0.000 1.050 166 V CB -1.058 30.758 31.823 -0.011 0.000 0.654 166 V HN 0.561 nan 8.190 nan 0.000 0.448 167 E N -0.005 120.213 120.200 0.029 0.000 2.152 167 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 167 E C 2.185 178.800 176.600 0.026 0.000 0.983 167 E CA 0.957 57.368 56.400 0.018 0.000 0.818 167 E CB -0.365 29.349 29.700 0.023 0.000 0.758 167 E HN 0.502 nan 8.360 nan 0.000 0.467 168 L N 0.885 122.150 121.223 0.070 0.000 1.989 168 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 168 L C 2.570 179.532 176.870 0.153 0.000 1.071 168 L CA 1.360 56.289 54.840 0.149 0.000 0.749 168 L CB -1.569 40.573 42.059 0.139 0.000 0.890 168 L HN 0.193 nan 8.230 nan 0.000 0.431 169 C N -0.606 118.734 119.300 0.067 0.000 2.391 169 C HA -0.237 4.222 4.460 -0.001 0.000 0.276 169 C C 2.738 177.737 174.990 0.016 0.000 1.217 169 C CA 0.830 59.868 59.018 0.034 0.000 1.766 169 C CB -0.961 26.759 27.740 -0.034 0.000 2.046 169 C HN 0.469 nan 8.230 nan 0.000 0.475 170 K N 0.793 121.185 120.400 -0.014 0.000 2.057 170 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 170 K C 2.206 178.772 176.600 -0.056 0.000 1.050 170 K CA 1.211 57.477 56.287 -0.036 0.000 0.935 170 K CB -0.224 32.248 32.500 -0.046 0.000 0.715 170 K HN 0.451 nan 8.250 nan 0.000 0.439 171 K N -0.135 120.212 120.400 -0.088 0.000 2.103 171 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 171 K C 0.642 177.011 176.600 -0.385 0.000 1.048 171 K CA 1.538 57.670 56.287 -0.258 0.000 0.930 171 K CB 0.059 32.353 32.500 -0.343 0.000 0.716 171 K HN 0.177 nan 8.250 nan 0.000 0.444 172 Y N 0.958 121.258 120.300 -0.000 0.000 2.681 172 Y HA 0.165 4.714 4.550 -0.001 0.000 0.267 172 Y C -0.197 175.713 175.900 0.016 0.000 1.166 172 Y CA -0.719 57.388 58.100 0.012 0.000 1.209 172 Y CB 0.315 38.787 38.460 0.020 0.000 1.161 172 Y HN 0.003 nan 8.280 nan 0.000 0.534 173 R N 0.762 121.319 120.500 0.095 0.000 2.643 173 R HA 0.157 4.497 4.340 -0.001 0.000 0.270 173 R C 0.205 176.549 176.300 0.074 0.000 1.061 173 R CA 0.480 56.623 56.100 0.072 0.000 1.107 173 R CB 0.087 30.398 30.300 0.018 0.000 0.999 173 R HN 0.439 nan 8.270 nan 0.000 0.460 174 E N -0.462 119.789 120.200 0.085 0.000 3.413 174 E HA -0.276 4.074 4.350 -0.001 0.000 0.300 174 E C -1.181 175.480 176.600 0.103 0.000 0.891 174 E CA 1.512 57.968 56.400 0.093 0.000 1.050 174 E CB -1.907 27.835 29.700 0.070 0.000 1.534 174 E HN 0.869 nan 8.360 nan 0.000 0.436 175 Q N -2.703 117.167 119.800 0.117 0.000 3.439 175 Q HA 0.178 4.518 4.340 -0.001 0.000 0.168 175 Q C -0.013 176.075 176.000 0.146 0.000 0.875 175 Q CA 0.351 56.226 55.803 0.120 0.000 1.344 175 Q CB -1.584 27.216 28.738 0.103 0.000 1.442 175 Q HN 0.639 nan 8.270 nan 0.000 0.648 176 T N -2.540 112.090 114.554 0.126 0.000 3.134 176 T HA 0.398 4.747 4.350 -0.001 0.000 0.260 176 T C 0.428 175.200 174.700 0.121 0.000 1.027 176 T CA 0.297 62.467 62.100 0.117 0.000 0.913 176 T CB 0.525 69.454 68.868 0.103 0.000 1.046 176 T HN 0.862 nan 8.240 nan 0.000 0.553 177 V N 1.890 121.880 119.914 0.126 0.000 2.432 177 V HA 0.648 4.768 4.120 -0.001 0.000 0.275 177 V C 0.974 177.125 176.094 0.095 0.000 1.043 177 V CA -0.316 62.045 62.300 0.102 0.000 0.925 177 V CB 1.285 33.152 31.823 0.074 0.000 0.985 177 V HN 0.380 nan 8.190 nan 0.000 0.466 178 V N 3.181 123.161 119.914 0.110 0.000 3.528 178 V HA 0.889 5.009 4.120 -0.001 0.000 0.294 178 V C 0.498 176.612 176.094 0.032 0.000 1.404 178 V CA 0.666 63.043 62.300 0.128 0.000 1.065 178 V CB -0.390 31.582 31.823 0.250 0.000 0.904 178 V HN 1.805 nan 8.190 nan 0.000 0.435 179 A N -0.179 122.624 122.820 -0.029 0.000 2.566 179 A HA 0.742 5.061 4.320 -0.001 0.000 0.290 179 A C -1.539 175.959 177.584 -0.144 0.000 1.071 179 A CA -0.390 51.540 52.037 -0.178 0.000 0.658 179 A CB 1.255 20.056 19.000 -0.331 0.000 1.285 179 A HN 0.375 nan 8.150 nan 0.000 0.427 180 I N 0.455 120.890 120.570 -0.225 0.000 2.498 180 I HA 0.603 4.773 4.170 -0.001 0.000 0.301 180 I C -0.770 175.322 176.117 -0.042 0.000 0.984 180 I CA -0.234 60.946 61.300 -0.200 0.000 1.204 180 I CB 1.526 39.269 38.000 -0.428 0.000 1.362 180 I HN 0.841 nan 8.210 nan 0.000 0.471 181 D N 5.003 125.438 120.400 0.059 0.000 2.477 181 D HA 0.522 5.162 4.640 -0.001 0.000 0.234 181 D C -1.774 174.684 176.300 0.263 0.000 1.048 181 D CA -0.475 53.650 54.000 0.209 0.000 0.959 181 D CB 1.921 42.814 40.800 0.156 0.000 1.408 181 D HN 0.318 nan 8.370 nan 0.000 0.496 182 L N 1.929 123.313 121.223 0.268 0.000 2.376 182 L HA 0.878 5.218 4.340 -0.001 0.000 0.275 182 L C -1.393 175.524 176.870 0.077 0.000 0.987 182 L CA -0.323 54.571 54.840 0.090 0.000 0.828 182 L CB 0.867 42.866 42.059 -0.098 0.000 1.249 182 L HN 0.559 nan 8.230 nan 0.000 0.409 183 A N 3.106 125.915 122.820 -0.019 0.000 2.532 183 A HA 0.869 5.189 4.320 -0.001 0.000 0.290 183 A C 0.062 177.613 177.584 -0.056 0.000 1.143 183 A CA -0.369 51.581 52.037 -0.145 0.000 0.728 183 A CB 1.174 20.087 19.000 -0.145 0.000 1.317 183 A HN 1.891 nan 8.150 nan 0.000 0.414 184 G N 0.779 109.527 108.800 -0.087 0.000 3.168 184 G HA2 0.302 4.261 3.960 -0.001 0.000 0.268 184 G HA3 0.302 4.261 3.960 -0.001 0.000 0.268 184 G C -0.046 174.878 174.900 0.039 0.000 0.800 184 G CA 1.139 46.249 45.100 0.017 0.000 0.765 184 G HN 2.316 nan 8.290 nan 0.000 0.368 185 D N 1.043 121.456 120.400 0.021 0.000 2.800 185 D HA -0.149 4.490 4.640 -0.001 0.000 0.248 185 D C 1.448 177.742 176.300 -0.009 0.000 1.091 185 D CA 1.572 55.579 54.000 0.012 0.000 0.746 185 D CB -1.010 39.805 40.800 0.025 0.000 1.062 185 D HN 0.850 nan 8.370 nan 0.000 0.431 186 E N -0.667 119.519 120.200 -0.023 0.000 2.370 186 E HA -0.373 3.977 4.350 -0.001 0.000 0.232 186 E C 1.718 178.278 176.600 -0.067 0.000 1.117 186 E CA 2.390 58.761 56.400 -0.048 0.000 0.963 186 E CB -0.343 29.331 29.700 -0.042 0.000 0.810 186 E HN 0.752 nan 8.360 nan 0.000 0.464 187 T N -0.526 113.997 114.554 -0.052 0.000 3.055 187 T HA -0.036 4.314 4.350 -0.001 0.000 0.265 187 T C 1.138 175.813 174.700 -0.042 0.000 1.111 187 T CA 0.185 62.253 62.100 -0.053 0.000 1.118 187 T CB -0.535 68.305 68.868 -0.046 0.000 0.909 187 T HN 0.282 nan 8.240 nan 0.000 0.501 188 I N 1.616 122.167 120.570 -0.031 0.000 2.668 188 I HA 0.199 4.369 4.170 -0.001 0.000 0.285 188 I C 0.370 176.447 176.117 -0.066 0.000 1.168 188 I CA -0.570 60.723 61.300 -0.011 0.000 1.424 188 I CB 0.308 38.347 38.000 0.066 0.000 1.377 188 I HN 0.234 nan 8.210 nan 0.000 0.560 189 E N 6.190 126.382 120.200 -0.013 0.000 2.558 189 E HA 0.116 4.465 4.350 -0.001 0.000 0.255 189 E C 1.241 177.814 176.600 -0.046 0.000 0.968 189 E CA 0.890 57.278 56.400 -0.020 0.000 0.939 189 E CB 0.111 29.824 29.700 0.021 0.000 0.921 189 E HN 1.076 nan 8.360 nan 0.000 0.477 190 G N 3.209 111.950 108.800 -0.098 0.000 2.196 190 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.268 190 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.268 190 G C 0.983 175.589 174.900 -0.490 0.000 0.975 190 G CA 1.025 46.047 45.100 -0.131 0.000 0.648 190 G HN 0.826 nan 8.290 nan 0.000 0.538 191 S N 0.205 115.440 115.700 -0.777 0.000 2.419 191 S HA -0.047 4.422 4.470 -0.001 0.000 0.233 191 S C 2.315 176.482 174.600 -0.722 0.000 1.016 191 S CA 1.801 59.068 58.200 -1.554 0.000 0.974 191 S CB -0.464 62.108 63.200 -1.047 0.000 0.786 191 S HN 0.963 nan 8.310 nan 0.000 0.492 192 S N 1.822 117.302 115.700 -0.366 0.000 2.440 192 S HA 0.060 4.530 4.470 -0.001 0.000 0.238 192 S C 1.128 175.663 174.600 -0.108 0.000 1.010 192 S CA 0.875 58.956 58.200 -0.199 0.000 0.972 192 S CB -0.347 62.756 63.200 -0.162 0.000 0.774 192 S HN 0.351 nan 8.310 nan 0.000 0.501 193 L N 0.282 121.433 121.223 -0.119 0.000 2.693 193 L HA 0.418 4.757 4.340 -0.001 0.000 0.235 193 L C -0.373 176.580 176.870 0.138 0.000 1.127 193 L CA -0.298 54.545 54.840 0.005 0.000 0.914 193 L CB -0.700 41.361 42.059 0.002 0.000 1.193 193 L HN 0.120 nan 8.230 nan 0.000 0.502 194 F N 1.843 121.777 119.950 -0.027 0.000 2.593 194 F HA 0.078 4.604 4.527 -0.001 0.000 0.393 194 F C -0.806 174.914 175.800 -0.133 0.000 1.037 194 F CA -2.187 55.735 58.000 -0.131 0.000 1.195 194 F CB -0.305 38.499 39.000 -0.326 0.000 1.034 194 F HN 0.028 nan 8.300 nan 0.000 0.552 195 P HA -0.133 nan 4.420 nan 0.000 0.218 195 P C 1.695 179.002 177.300 0.012 0.000 1.146 195 P CA 1.731 64.846 63.100 0.025 0.000 0.813 195 P CB 0.124 31.816 31.700 -0.013 0.000 0.778 196 G N -0.902 107.864 108.800 -0.056 0.000 2.402 196 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 196 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 196 G C 1.206 176.149 174.900 0.072 0.000 1.162 196 G CA 0.781 45.852 45.100 -0.049 0.000 0.777 196 G HN 0.356 nan 8.290 nan 0.000 0.539 197 H N -0.591 118.552 119.070 0.121 0.000 2.326 197 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 197 H C 2.748 178.148 175.328 0.120 0.000 1.081 197 H CA 1.141 57.259 56.048 0.117 0.000 1.334 197 H CB -0.047 29.730 29.762 0.024 0.000 1.385 197 H HN 0.252 nan 8.280 nan 0.000 0.504 198 V N 0.606 120.636 119.914 0.195 0.000 2.548 198 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 198 V C 2.159 178.337 176.094 0.140 0.000 1.055 198 V CA 1.764 64.146 62.300 0.137 0.000 1.065 198 V CB -0.172 31.697 31.823 0.077 0.000 0.681 198 V HN 0.260 nan 8.190 nan 0.000 0.462 199 Q N 0.906 120.774 119.800 0.113 0.000 2.170 199 Q HA -0.016 4.324 4.340 -0.001 0.000 0.203 199 Q C 2.179 178.252 176.000 0.121 0.000 0.976 199 Q CA 2.254 58.115 55.803 0.096 0.000 0.858 199 Q CB -0.855 27.919 28.738 0.059 0.000 0.907 199 Q HN 0.789 nan 8.270 nan 0.000 0.433 200 A N -0.747 122.181 122.820 0.180 0.000 1.865 200 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 200 A C 1.841 179.515 177.584 0.151 0.000 1.191 200 A CA 1.648 53.795 52.037 0.183 0.000 0.623 200 A CB -1.026 18.137 19.000 0.272 0.000 0.826 200 A HN 0.489 nan 8.150 nan 0.000 0.444 201 Y N -0.146 120.181 120.300 0.044 0.000 2.242 201 Y HA -0.021 4.528 4.550 -0.001 0.000 0.291 201 Y C 2.918 178.824 175.900 0.010 0.000 1.137 201 Y CA 0.563 58.676 58.100 0.021 0.000 1.181 201 Y CB -0.683 37.792 38.460 0.026 0.000 0.989 201 Y HN 0.334 nan 8.280 nan 0.000 0.527 202 A N 0.016 122.937 122.820 0.167 0.000 1.883 202 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 202 A C 2.134 179.736 177.584 0.031 0.000 1.186 202 A CA 2.000 54.085 52.037 0.080 0.000 0.624 202 A CB -0.724 18.318 19.000 0.069 0.000 0.822 202 A HN 0.404 nan 8.150 nan 0.000 0.444 203 E N 0.346 120.562 120.200 0.027 0.000 2.070 203 E HA -0.138 4.212 4.350 -0.001 0.000 0.197 203 E C 2.016 178.587 176.600 -0.048 0.000 1.004 203 E CA 1.840 58.235 56.400 -0.007 0.000 0.805 203 E CB -0.575 29.125 29.700 0.000 0.000 0.744 203 E HN 0.487 nan 8.360 nan 0.000 0.451 204 A N 0.255 123.022 122.820 -0.088 0.000 1.869 204 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 204 A C 2.559 180.069 177.584 -0.122 0.000 1.203 204 A CA 2.456 54.403 52.037 -0.150 0.000 0.638 204 A CB -1.271 17.559 19.000 -0.284 0.000 0.831 204 A HN 0.215 nan 8.150 nan 0.000 0.450 205 V N 0.557 120.426 119.914 -0.075 0.000 2.278 205 V HA -0.369 3.751 4.120 -0.001 0.000 0.251 205 V C 2.583 178.645 176.094 -0.053 0.000 1.062 205 V CA 2.686 64.954 62.300 -0.052 0.000 1.038 205 V CB -0.824 30.996 31.823 -0.005 0.000 0.646 205 V HN 0.753 nan 8.190 nan 0.000 0.447 206 K N 0.083 120.460 120.400 -0.038 0.000 2.152 206 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 206 K C 1.595 178.166 176.600 -0.049 0.000 1.048 206 K CA 1.870 58.136 56.287 -0.034 0.000 0.933 206 K CB -0.111 32.377 32.500 -0.020 0.000 0.721 206 K HN 0.539 nan 8.250 nan 0.000 0.447 207 S N -0.433 115.227 115.700 -0.068 0.000 2.575 207 S HA 0.201 4.670 4.470 -0.001 0.000 0.237 207 S C 0.449 174.986 174.600 -0.104 0.000 0.975 207 S CA 0.115 58.270 58.200 -0.075 0.000 0.960 207 S CB 1.121 64.278 63.200 -0.072 0.000 0.822 207 S HN 0.565 nan 8.310 nan 0.000 0.472 208 G N 2.211 110.935 108.800 -0.126 0.000 2.305 208 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.287 208 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.287 208 G C 0.137 174.877 174.900 -0.266 0.000 1.036 208 G CA 0.546 45.529 45.100 -0.196 0.000 0.887 208 G HN 1.092 nan 8.290 nan 0.000 0.505 209 V N -1.740 118.032 119.914 -0.238 0.000 2.483 209 V HA 0.684 4.803 4.120 -0.001 0.000 0.295 209 V C 0.780 176.665 176.094 -0.350 0.000 1.035 209 V CA -1.723 60.400 62.300 -0.296 0.000 0.896 209 V CB 1.173 32.871 31.823 -0.209 0.000 0.986 209 V HN 0.342 nan 8.190 nan 0.000 0.447 210 H N 4.114 122.947 119.070 -0.394 0.000 3.092 210 H HA 0.227 4.783 4.556 -0.001 0.000 0.332 210 H C 0.076 174.969 175.328 -0.725 0.000 1.029 210 H CA 1.019 56.641 56.048 -0.710 0.000 1.376 210 H CB 0.428 29.412 29.762 -1.297 0.000 1.329 210 H HN 0.672 nan 8.280 nan 0.000 0.598 211 R N 1.209 121.489 120.500 -0.366 0.000 2.494 211 R HA 0.391 4.730 4.340 -0.001 0.000 0.305 211 R C -0.043 176.362 176.300 0.175 0.000 0.959 211 R CA -0.563 55.465 56.100 -0.120 0.000 0.864 211 R CB 2.009 32.342 30.300 0.055 0.000 1.159 211 R HN 0.489 nan 8.270 nan 0.000 0.446 212 T N 1.309 116.023 114.554 0.266 0.000 2.916 212 T HA 0.673 5.023 4.350 -0.001 0.000 0.292 212 T C -1.303 173.590 174.700 0.321 0.000 1.055 212 T CA -0.572 61.739 62.100 0.351 0.000 1.009 212 T CB 1.457 70.569 68.868 0.406 0.000 1.118 212 T HN 0.205 nan 8.240 nan 0.000 0.497 213 V N 3.592 123.646 119.914 0.232 0.000 2.808 213 V HA 0.322 4.441 4.120 -0.001 0.000 0.308 213 V C 0.391 176.613 176.094 0.214 0.000 1.099 213 V CA -0.668 61.754 62.300 0.202 0.000 0.920 213 V CB 1.890 33.745 31.823 0.053 0.000 1.014 213 V HN 1.037 nan 8.190 nan 0.000 0.425 214 H N 2.907 122.066 119.070 0.147 0.000 2.289 214 H HA 0.047 4.602 4.556 -0.001 0.000 0.296 214 H C 1.574 176.974 175.328 0.120 0.000 1.091 214 H CA 1.519 57.687 56.048 0.200 0.000 1.274 214 H CB -0.152 29.758 29.762 0.246 0.000 1.364 214 H HN 1.006 nan 8.280 nan 0.000 0.490 215 A N 0.093 123.003 122.820 0.150 0.000 1.766 215 A HA 0.028 4.348 4.320 -0.001 0.000 0.343 215 A C 1.755 179.372 177.584 0.055 0.000 0.831 215 A CA 1.418 53.493 52.037 0.064 0.000 1.561 215 A CB -1.246 17.772 19.000 0.029 0.000 0.616 215 A HN 1.326 nan 8.150 nan 0.000 0.191 216 G N 1.328 110.150 108.800 0.035 0.000 2.175 216 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 216 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 216 G C 0.840 175.774 174.900 0.057 0.000 0.982 216 G CA 1.285 46.437 45.100 0.087 0.000 0.641 216 G HN 1.581 nan 8.290 nan 0.000 0.527 217 E N -0.334 119.791 120.200 -0.125 0.000 2.047 217 E HA 0.100 4.450 4.350 -0.001 0.000 0.191 217 E C 2.027 178.665 176.600 0.063 0.000 0.987 217 E CA 1.771 58.048 56.400 -0.205 0.000 0.799 217 E CB -0.040 29.254 29.700 -0.677 0.000 0.752 217 E HN 0.533 nan 8.360 nan 0.000 0.449 218 V N -0.337 119.554 119.914 -0.038 0.000 3.497 218 V HA 0.275 4.395 4.120 -0.001 0.000 0.272 218 V C 0.815 176.771 176.094 -0.229 0.000 1.474 218 V CA 0.417 62.665 62.300 -0.088 0.000 1.025 218 V CB 1.186 32.963 31.823 -0.075 0.000 0.820 218 V HN 0.311 nan 8.190 nan 0.000 0.437 219 G N 0.609 109.295 108.800 -0.190 0.000 2.477 219 G HA2 0.436 4.396 3.960 -0.001 0.000 0.304 219 G HA3 0.436 4.396 3.960 -0.001 0.000 0.304 219 G C 0.245 174.951 174.900 -0.324 0.000 1.175 219 G CA 0.467 45.434 45.100 -0.221 0.000 0.907 219 G HN 0.418 nan 8.290 nan 0.000 0.509 220 S N -0.354 115.207 115.700 -0.233 0.000 2.572 220 S HA 0.294 4.763 4.470 -0.001 0.000 0.267 220 S C 1.923 176.524 174.600 0.001 0.000 1.361 220 S CA 0.401 58.517 58.200 -0.139 0.000 1.009 220 S CB 0.966 64.127 63.200 -0.066 0.000 0.888 220 S HN 1.504 nan 8.310 nan 0.000 0.553 221 A N 1.690 124.564 122.820 0.090 0.000 2.042 221 A HA -0.224 4.096 4.320 -0.001 0.000 0.222 221 A C 2.064 179.684 177.584 0.061 0.000 1.167 221 A CA 2.254 54.355 52.037 0.107 0.000 0.649 221 A CB -1.665 17.409 19.000 0.122 0.000 0.809 221 A HN 0.976 nan 8.150 nan 0.000 0.457 222 N N -0.457 118.261 118.700 0.029 0.000 2.137 222 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 222 N C 1.483 176.990 175.510 -0.004 0.000 1.017 222 N CA 1.546 54.603 53.050 0.011 0.000 0.859 222 N CB -0.340 38.144 38.487 -0.004 0.000 1.002 222 N HN 0.196 nan 8.380 nan 0.000 0.428 223 V N -0.618 119.287 119.914 -0.015 0.000 2.427 223 V HA -0.146 3.974 4.120 -0.001 0.000 0.248 223 V C 1.974 178.061 176.094 -0.011 0.000 1.051 223 V CA 1.312 63.595 62.300 -0.030 0.000 1.048 223 V CB -0.224 31.571 31.823 -0.047 0.000 0.666 223 V HN 0.196 nan 8.190 nan 0.000 0.456 224 V N 0.537 120.465 119.914 0.025 0.000 2.295 224 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 224 V C 2.440 178.548 176.094 0.025 0.000 1.049 224 V CA 2.592 64.914 62.300 0.037 0.000 1.024 224 V CB -0.853 31.026 31.823 0.093 0.000 0.648 224 V HN 0.676 nan 8.190 nan 0.000 0.447 225 K N 0.297 120.718 120.400 0.034 0.000 2.147 225 K HA -0.245 4.075 4.320 -0.001 0.000 0.205 225 K C 1.988 178.590 176.600 0.004 0.000 1.049 225 K CA 1.934 58.237 56.287 0.026 0.000 0.936 225 K CB -0.183 32.338 32.500 0.035 0.000 0.722 225 K HN 0.604 nan 8.250 nan 0.000 0.446 226 E N 0.427 120.619 120.200 -0.013 0.000 2.058 226 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 226 E C 2.095 178.663 176.600 -0.053 0.000 0.997 226 E CA 1.308 57.687 56.400 -0.036 0.000 0.801 226 E CB -0.257 29.410 29.700 -0.055 0.000 0.746 226 E HN 0.490 nan 8.360 nan 0.000 0.450 227 A N 1.114 123.900 122.820 -0.057 0.000 1.873 227 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 227 A C 2.566 180.133 177.584 -0.028 0.000 1.193 227 A CA 1.926 53.922 52.037 -0.068 0.000 0.629 227 A CB -0.958 18.016 19.000 -0.043 0.000 0.826 227 A HN 0.136 nan 8.150 nan 0.000 0.447 228 V N 0.525 120.435 119.914 -0.008 0.000 2.223 228 V HA -0.241 3.878 4.120 -0.001 0.000 0.244 228 V C 2.156 178.260 176.094 0.017 0.000 1.045 228 V CA 2.335 64.641 62.300 0.010 0.000 1.000 228 V CB -0.969 30.861 31.823 0.012 0.000 0.635 228 V HN 0.503 nan 8.190 nan 0.000 0.445 229 D N -0.300 120.106 120.400 0.011 0.000 2.137 229 D HA -0.062 4.578 4.640 -0.001 0.000 0.202 229 D C 2.272 178.580 176.300 0.013 0.000 0.970 229 D CA 1.702 55.711 54.000 0.015 0.000 0.837 229 D CB -0.286 40.523 40.800 0.014 0.000 0.981 229 D HN 0.431 nan 8.370 nan 0.000 0.475 230 T N 0.568 115.122 114.554 -0.001 0.000 2.901 230 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 230 T C 2.012 176.715 174.700 0.005 0.000 1.035 230 T CA 0.270 62.370 62.100 0.000 0.000 1.142 230 T CB 0.054 68.916 68.868 -0.011 0.000 0.869 230 T HN 0.039 nan 8.240 nan 0.000 0.442 231 L N 0.512 121.713 121.223 -0.038 0.000 2.558 231 L HA 0.213 4.553 4.340 -0.001 0.000 0.225 231 L C 0.397 177.338 176.870 0.118 0.000 1.128 231 L CA 0.088 54.909 54.840 -0.032 0.000 0.868 231 L CB -0.287 41.549 42.059 -0.373 0.000 1.006 231 L HN 0.076 nan 8.230 nan 0.000 0.454 232 K N 0.588 121.034 120.400 0.075 0.000 3.096 232 K HA -0.135 4.184 4.320 -0.001 0.000 0.266 232 K C 0.291 176.972 176.600 0.135 0.000 1.043 232 K CA 0.961 57.306 56.287 0.095 0.000 0.758 232 K CB -2.546 30.008 32.500 0.090 0.000 1.260 232 K HN 0.536 nan 8.250 nan 0.000 0.481 233 T N -1.376 113.258 114.554 0.133 0.000 2.939 233 T HA 0.073 4.423 4.350 -0.001 0.000 0.319 233 T C 1.475 176.261 174.700 0.143 0.000 1.082 233 T CA 0.031 62.232 62.100 0.167 0.000 1.133 233 T CB 0.808 69.757 68.868 0.134 0.000 1.019 233 T HN 0.279 nan 8.240 nan 0.000 0.548 234 E N 1.133 121.453 120.200 0.200 0.000 2.340 234 E HA 0.090 4.439 4.350 -0.001 0.000 0.194 234 E C 0.610 177.330 176.600 0.200 0.000 0.996 234 E CA 0.283 56.812 56.400 0.215 0.000 0.869 234 E CB 0.344 30.230 29.700 0.310 0.000 0.835 234 E HN 0.543 nan 8.360 nan 0.000 0.493 235 R N 0.430 121.071 120.500 0.235 0.000 2.808 235 R HA 0.524 4.863 4.340 -0.001 0.000 0.272 235 R C -1.062 175.280 176.300 0.069 0.000 0.995 235 R CA -0.746 55.437 56.100 0.139 0.000 0.917 235 R CB 1.761 32.157 30.300 0.160 0.000 1.217 235 R HN -0.095 nan 8.270 nan 0.000 0.471 236 L N 0.996 122.176 121.223 -0.072 0.000 2.296 236 L HA 0.436 4.775 4.340 -0.001 0.000 0.286 236 L C 0.646 177.508 176.870 -0.013 0.000 1.023 236 L CA -0.634 54.151 54.840 -0.093 0.000 0.812 236 L CB 1.882 43.757 42.059 -0.307 0.000 1.223 236 L HN 0.804 nan 8.230 nan 0.000 0.421 237 G N 1.839 110.654 108.800 0.025 0.000 2.372 237 G HA2 0.302 4.262 3.960 -0.001 0.000 0.286 237 G HA3 0.302 4.262 3.960 -0.001 0.000 0.286 237 G C 0.403 175.267 174.900 -0.060 0.000 1.153 237 G CA 0.173 45.251 45.100 -0.037 0.000 0.985 237 G HN 0.996 nan 8.290 nan 0.000 0.429 238 H N 2.225 121.152 119.070 -0.239 0.000 4.642 238 H HA -0.334 4.222 4.556 -0.001 0.000 0.072 238 H C 2.209 177.341 175.328 -0.327 0.000 0.606 238 H CA 1.956 57.700 56.048 -0.507 0.000 1.026 238 H CB -1.443 27.728 29.762 -0.985 0.000 0.752 238 H HN 1.846 nan 8.280 nan 0.000 0.823 239 G N 1.016 109.782 108.800 -0.056 0.000 2.187 239 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.261 239 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.261 239 G C 0.500 175.621 174.900 0.368 0.000 1.000 239 G CA 1.470 46.704 45.100 0.224 0.000 0.718 239 G HN 0.577 nan 8.290 nan 0.000 0.519 240 Y N -0.596 119.897 120.300 0.321 0.000 2.242 240 Y HA -0.022 4.528 4.550 -0.001 0.000 0.291 240 Y C 2.524 178.392 175.900 -0.053 0.000 1.137 240 Y CA 1.131 59.260 58.100 0.049 0.000 1.181 240 Y CB -0.788 37.559 38.460 -0.189 0.000 0.989 240 Y HN 0.524 nan 8.280 nan 0.000 0.527 241 H N -0.132 119.043 119.070 0.174 0.000 2.557 241 H HA -0.125 4.430 4.556 -0.001 0.000 0.287 241 H C 2.242 177.639 175.328 0.115 0.000 1.043 241 H CA 1.510 57.620 56.048 0.102 0.000 1.226 241 H CB -0.250 29.551 29.762 0.064 0.000 1.361 241 H HN 0.484 nan 8.280 nan 0.000 0.592 242 T N -0.318 114.408 114.554 0.287 0.000 2.897 242 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 242 T C 2.148 176.940 174.700 0.152 0.000 1.084 242 T CA 0.518 62.788 62.100 0.283 0.000 1.123 242 T CB -0.454 68.683 68.868 0.449 0.000 0.865 242 T HN 0.296 nan 8.240 nan 0.000 0.496 243 L N 1.372 122.590 121.223 -0.007 0.000 2.127 243 L HA -0.095 4.245 4.340 -0.001 0.000 0.211 243 L C 2.873 179.687 176.870 -0.094 0.000 1.089 243 L CA 2.067 56.778 54.840 -0.214 0.000 0.757 243 L CB -0.738 41.127 42.059 -0.323 0.000 0.899 243 L HN 0.618 nan 8.230 nan 0.000 0.434 244 E N -0.193 120.002 120.200 -0.009 0.000 2.516 244 E HA -0.147 4.203 4.350 -0.001 0.000 0.199 244 E C 0.106 176.738 176.600 0.053 0.000 1.069 244 E CA 0.350 56.766 56.400 0.027 0.000 0.876 244 E CB -0.029 29.717 29.700 0.077 0.000 0.843 244 E HN 0.271 nan 8.360 nan 0.000 0.530 245 D N 0.816 121.261 120.400 0.076 0.000 2.473 245 D HA 0.008 4.647 4.640 -0.001 0.000 0.253 245 D C 0.657 177.033 176.300 0.127 0.000 1.233 245 D CA -0.314 53.741 54.000 0.091 0.000 0.908 245 D CB 1.747 42.604 40.800 0.095 0.000 1.170 245 D HN 0.001 nan 8.370 nan 0.000 0.558 246 T N 0.915 115.536 114.554 0.111 0.000 2.942 246 T HA -0.099 4.251 4.350 -0.001 0.000 0.265 246 T C 1.482 176.285 174.700 0.172 0.000 1.062 246 T CA 1.738 63.936 62.100 0.164 0.000 1.139 246 T CB -0.146 68.803 68.868 0.136 0.000 0.883 246 T HN 0.287 nan 8.240 nan 0.000 0.468 247 T N 2.324 116.948 114.554 0.116 0.000 2.759 247 T HA -0.033 4.316 4.350 -0.001 0.000 0.269 247 T C 1.710 176.474 174.700 0.106 0.000 1.042 247 T CA 1.440 63.597 62.100 0.095 0.000 1.140 247 T CB -0.510 68.398 68.868 0.067 0.000 0.864 247 T HN 0.278 nan 8.240 nan 0.000 0.455 248 L N 0.091 121.394 121.223 0.133 0.000 2.027 248 L HA 0.036 4.375 4.340 -0.001 0.000 0.206 248 L C 2.112 179.118 176.870 0.226 0.000 1.074 248 L CA 1.595 56.526 54.840 0.151 0.000 0.745 248 L CB -0.845 41.306 42.059 0.153 0.000 0.898 248 L HN 0.317 nan 8.230 nan 0.000 0.433 249 Y N 0.154 120.522 120.300 0.114 0.000 2.165 249 Y HA -0.333 4.217 4.550 -0.001 0.000 0.286 249 Y C 2.405 178.359 175.900 0.091 0.000 1.155 249 Y CA 1.994 60.170 58.100 0.127 0.000 1.164 249 Y CB -0.068 38.464 38.460 0.119 0.000 0.978 249 Y HN 0.374 nan 8.280 nan 0.000 0.513 250 N N 0.218 118.961 118.700 0.071 0.000 2.142 250 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 250 N C 1.991 177.463 175.510 -0.064 0.000 1.023 250 N CA 1.343 54.361 53.050 -0.054 0.000 0.852 250 N CB -0.519 37.985 38.487 0.029 0.000 0.998 250 N HN 0.385 nan 8.380 nan 0.000 0.424 251 R N 1.103 121.603 120.500 -0.001 0.000 2.090 251 R HA 0.030 4.370 4.340 -0.001 0.000 0.228 251 R C 2.089 178.387 176.300 -0.003 0.000 1.110 251 R CA 0.591 56.693 56.100 0.003 0.000 0.973 251 R CB -0.285 30.033 30.300 0.028 0.000 0.869 251 R HN 0.205 nan 8.270 nan 0.000 0.440 252 L N 1.181 122.414 121.223 0.017 0.000 2.093 252 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 252 L C 2.623 179.491 176.870 -0.002 0.000 1.085 252 L CA 1.389 56.251 54.840 0.037 0.000 0.755 252 L CB -0.477 41.665 42.059 0.138 0.000 0.904 252 L HN 0.182 nan 8.230 nan 0.000 0.435 253 R N 1.226 121.634 120.500 -0.154 0.000 2.127 253 R HA -0.236 4.104 4.340 -0.001 0.000 0.238 253 R C 1.878 178.118 176.300 -0.100 0.000 1.134 253 R CA 1.889 57.869 56.100 -0.200 0.000 0.975 253 R CB -1.203 28.837 30.300 -0.434 0.000 0.865 253 R HN 0.624 nan 8.270 nan 0.000 0.447 254 Q N 1.163 120.916 119.800 -0.078 0.000 2.398 254 Q HA -0.009 4.330 4.340 -0.001 0.000 0.204 254 Q C 0.447 176.440 176.000 -0.012 0.000 0.932 254 Q CA 0.833 56.612 55.803 -0.040 0.000 0.916 254 Q CB 0.081 28.797 28.738 -0.037 0.000 1.024 254 Q HN 0.698 nan 8.270 nan 0.000 0.504 255 E N 0.516 120.715 120.200 -0.002 0.000 2.311 255 E HA 0.072 4.422 4.350 -0.001 0.000 0.198 255 E C -0.386 176.229 176.600 0.024 0.000 1.115 255 E CA -0.089 56.319 56.400 0.014 0.000 1.140 255 E CB -0.333 29.379 29.700 0.019 0.000 1.204 255 E HN 0.304 nan 8.360 nan 0.000 0.446 256 N N 0.838 119.551 118.700 0.022 0.000 2.693 256 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 256 N C -0.317 175.234 175.510 0.067 0.000 1.119 256 N CA 0.659 53.735 53.050 0.042 0.000 0.717 256 N CB -1.109 37.405 38.487 0.044 0.000 1.071 256 N HN 0.425 nan 8.380 nan 0.000 0.555 257 M N 0.988 120.616 119.600 0.047 0.000 2.286 257 M HA 0.012 4.491 4.480 -0.001 0.000 0.365 257 M C 0.038 176.347 176.300 0.015 0.000 1.443 257 M CA 0.285 55.585 55.300 0.001 0.000 0.951 257 M CB 0.083 32.622 32.600 -0.102 0.000 1.961 257 M HN 0.249 nan 8.290 nan 0.000 0.468 258 H N 4.795 123.818 119.070 -0.079 0.000 2.620 258 H HA 0.430 4.986 4.556 -0.001 0.000 0.313 258 H C -1.509 173.728 175.328 -0.150 0.000 1.075 258 H CA 0.022 56.058 56.048 -0.019 0.000 1.397 258 H CB 0.253 29.998 29.762 -0.027 0.000 1.446 258 H HN 0.576 nan 8.280 nan 0.000 0.493 259 F N 2.711 122.298 119.950 -0.604 0.000 2.415 259 F HA 0.202 4.729 4.527 -0.001 0.000 0.348 259 F C 0.453 176.179 175.800 -0.125 0.000 1.119 259 F CA -0.979 56.878 58.000 -0.239 0.000 1.069 259 F CB 1.150 40.066 39.000 -0.140 0.000 1.124 259 F HN 0.555 nan 8.300 nan 0.000 0.472 260 E N 4.361 124.675 120.200 0.189 0.000 1.802 260 E HA 0.214 4.564 4.350 -0.001 0.000 0.265 260 E C -0.387 176.257 176.600 0.074 0.000 1.168 260 E CA -0.097 56.408 56.400 0.175 0.000 1.033 260 E CB 0.137 29.929 29.700 0.154 0.000 1.095 260 E HN 0.478 nan 8.360 nan 0.000 0.436 261 I N 1.568 122.295 120.570 0.262 0.000 2.519 261 I HA 0.008 4.178 4.170 -0.001 0.000 0.287 261 I C -0.063 176.152 176.117 0.163 0.000 1.047 261 I CA -0.250 61.234 61.300 0.308 0.000 1.381 261 I CB 0.919 39.143 38.000 0.373 0.000 1.417 261 I HN 0.500 nan 8.210 nan 0.000 0.540 262 C N 7.567 126.998 119.300 0.217 0.000 2.814 262 C HA 0.275 4.735 4.460 -0.001 0.000 0.269 262 C C -1.390 173.684 174.990 0.140 0.000 1.090 262 C CA -0.869 58.239 59.018 0.149 0.000 1.492 262 C CB 0.332 28.128 27.740 0.092 0.000 1.825 262 C HN 0.603 nan 8.230 nan 0.000 0.442 263 P HA -0.134 nan 4.420 nan 0.000 0.214 263 P C 1.802 179.091 177.300 -0.018 0.000 1.162 263 P CA 1.245 64.232 63.100 -0.188 0.000 0.879 263 P CB 0.064 31.526 31.700 -0.396 0.000 0.786 264 W N 0.524 121.738 121.300 -0.143 0.000 2.379 264 W HA -0.164 4.496 4.660 -0.001 0.000 0.307 264 W C 2.333 178.683 176.519 -0.281 0.000 1.200 264 W CA 1.737 59.005 57.345 -0.129 0.000 1.297 264 W CB -0.762 28.656 29.460 -0.070 0.000 1.140 264 W HN -0.028 nan 8.180 nan 0.000 0.507 265 S N 0.769 116.217 115.700 -0.420 0.000 2.393 265 S HA -0.308 4.162 4.470 -0.001 0.000 0.234 265 S C 1.986 176.271 174.600 -0.526 0.000 1.064 265 S CA 3.042 60.695 58.200 -0.911 0.000 1.088 265 S CB -0.761 62.295 63.200 -0.240 0.000 0.939 265 S HN 0.435 nan 8.310 nan 0.000 0.448 266 S N -0.726 114.911 115.700 -0.106 0.000 2.489 266 S HA -0.019 4.451 4.470 -0.001 0.000 0.228 266 S C 1.645 176.319 174.600 0.125 0.000 0.995 266 S CA 0.623 58.856 58.200 0.054 0.000 0.934 266 S CB -0.716 62.570 63.200 0.143 0.000 0.771 266 S HN 0.837 nan 8.310 nan 0.000 0.522 267 Y N 1.190 121.450 120.300 -0.066 0.000 2.231 267 Y HA 0.059 4.608 4.550 -0.001 0.000 0.294 267 Y C 2.004 177.758 175.900 -0.243 0.000 1.120 267 Y CA 0.128 58.225 58.100 -0.004 0.000 1.141 267 Y CB -0.262 38.260 38.460 0.103 0.000 1.022 267 Y HN 0.164 nan 8.280 nan 0.000 0.523 268 L N 1.303 121.987 121.223 -0.897 0.000 2.043 268 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 268 L C 2.823 179.514 176.870 -0.299 0.000 1.075 268 L CA 2.671 57.018 54.840 -0.822 0.000 0.752 268 L CB -1.309 40.133 42.059 -1.028 0.000 0.891 268 L HN 0.577 nan 8.230 nan 0.000 0.432 269 T N -4.543 109.870 114.554 -0.236 0.000 3.072 269 T HA 0.175 4.525 4.350 -0.001 0.000 0.266 269 T C 1.655 176.335 174.700 -0.033 0.000 1.127 269 T CA 0.868 62.922 62.100 -0.077 0.000 1.107 269 T CB -0.140 68.677 68.868 -0.085 0.000 0.910 269 T HN 0.516 nan 8.240 nan 0.000 0.513 270 G N 1.021 109.830 108.800 0.015 0.000 2.320 270 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 270 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 270 G C 1.437 176.371 174.900 0.058 0.000 1.033 270 G CA 0.582 45.703 45.100 0.035 0.000 0.620 270 G HN 1.213 nan 8.290 nan 0.000 0.517 271 A N -0.640 122.223 122.820 0.073 0.000 1.985 271 A HA 0.082 4.402 4.320 -0.001 0.000 0.223 271 A C 1.204 178.902 177.584 0.191 0.000 1.189 271 A CA 2.066 54.194 52.037 0.152 0.000 0.658 271 A CB -0.377 18.736 19.000 0.188 0.000 0.820 271 A HN 1.584 nan 8.150 nan 0.000 0.464 272 W N 0.825 122.076 121.300 -0.081 0.000 2.475 272 W HA 0.597 5.256 4.660 -0.000 0.000 0.317 272 W C -1.018 175.438 176.519 -0.105 0.000 1.046 272 W CA -1.342 55.891 57.345 -0.187 0.000 1.215 272 W CB 0.803 30.067 29.460 -0.326 0.000 1.335 272 W HN -0.051 nan 8.180 nan 0.000 0.471 273 K N 7.888 128.018 120.400 -0.450 0.000 2.258 273 K HA 0.221 4.541 4.320 -0.001 0.000 0.284 273 K C -1.695 174.006 176.600 -1.498 0.000 1.051 273 K CA -1.552 54.304 56.287 -0.720 0.000 0.923 273 K CB 1.029 33.284 32.500 -0.408 0.000 1.046 273 K HN 0.271 nan 8.250 nan 0.000 0.474 274 P HA -0.106 nan 4.420 nan 0.000 0.245 274 P C -0.567 176.125 177.300 -1.014 0.000 1.212 274 P CA 0.773 62.700 63.100 -1.954 0.000 0.774 274 P CB 0.210 31.136 31.700 -1.291 0.000 0.999 275 D N -1.413 118.576 120.400 -0.684 0.000 2.336 275 D HA 0.058 4.697 4.640 -0.001 0.000 0.228 275 D C -0.184 175.979 176.300 -0.228 0.000 1.120 275 D CA 0.042 53.834 54.000 -0.346 0.000 0.839 275 D CB 0.030 40.666 40.800 -0.275 0.000 0.932 275 D HN -0.042 nan 8.370 nan 0.000 0.509 276 T N 0.623 115.045 114.554 -0.221 0.000 2.903 276 T HA 0.052 4.401 4.350 -0.001 0.000 0.299 276 T C -0.878 174.002 174.700 0.301 0.000 1.093 276 T CA -0.751 61.342 62.100 -0.011 0.000 1.002 276 T CB 2.684 71.471 68.868 -0.135 0.000 1.127 276 T HN 0.114 nan 8.240 nan 0.000 0.488 277 E N 2.723 123.011 120.200 0.146 0.000 2.924 277 E HA -0.162 4.188 4.350 -0.001 0.000 0.236 277 E C -0.440 176.215 176.600 0.092 0.000 1.028 277 E CA 0.241 56.697 56.400 0.095 0.000 0.952 277 E CB -0.027 29.651 29.700 -0.036 0.000 0.918 277 E HN 0.625 nan 8.360 nan 0.000 0.536 278 H N 3.893 122.889 119.070 -0.123 0.000 3.070 278 H HA 0.090 4.646 4.556 -0.001 0.000 0.313 278 H C 1.323 176.230 175.328 -0.701 0.000 0.997 278 H CA 0.793 56.317 56.048 -0.873 0.000 1.438 278 H CB 1.099 30.040 29.762 -1.368 0.000 1.455 278 H HN 0.670 nan 8.280 nan 0.000 0.575 279 A N 4.475 126.645 122.820 -1.083 0.000 1.923 279 A HA -0.302 4.018 4.320 -0.001 0.000 0.222 279 A C 2.576 179.561 177.584 -0.998 0.000 1.258 279 A CA 2.300 53.700 52.037 -1.062 0.000 0.670 279 A CB -1.283 16.934 19.000 -1.303 0.000 0.834 279 A HN 0.648 nan 8.150 nan 0.000 0.470 280 V N 0.579 120.150 119.914 -0.571 0.000 2.380 280 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 280 V C 2.403 178.404 176.094 -0.155 0.000 1.063 280 V CA 2.468 64.566 62.300 -0.337 0.000 1.055 280 V CB -0.585 31.107 31.823 -0.219 0.000 0.657 280 V HN 0.716 nan 8.190 nan 0.000 0.455 281 I N -0.651 119.852 120.570 -0.113 0.000 2.315 281 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 281 I C 2.493 178.570 176.117 -0.066 0.000 1.117 281 I CA 2.158 63.449 61.300 -0.015 0.000 1.404 281 I CB -0.496 37.502 38.000 -0.002 0.000 1.071 281 I HN 0.227 nan 8.210 nan 0.000 0.419 282 R N 0.950 121.371 120.500 -0.131 0.000 2.073 282 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 282 R C 1.986 178.339 176.300 0.088 0.000 1.134 282 R CA 2.042 58.102 56.100 -0.067 0.000 0.952 282 R CB -1.086 29.111 30.300 -0.171 0.000 0.850 282 R HN 0.401 nan 8.270 nan 0.000 0.433 283 F N 1.488 121.318 119.950 -0.200 0.000 2.087 283 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 283 F C 2.239 177.957 175.800 -0.138 0.000 1.100 283 F CA 1.805 59.666 58.000 -0.231 0.000 1.226 283 F CB -1.087 37.624 39.000 -0.482 0.000 0.983 283 F HN 0.201 nan 8.300 nan 0.000 0.479 284 K N 0.269 120.671 120.400 0.003 0.000 2.002 284 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 284 K C 1.844 178.422 176.600 -0.036 0.000 1.048 284 K CA 1.559 57.831 56.287 -0.025 0.000 0.930 284 K CB -0.217 32.101 32.500 -0.303 0.000 0.714 284 K HN 0.087 nan 8.250 nan 0.000 0.438 285 N N 1.637 120.317 118.700 -0.035 0.000 2.184 285 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 285 N C 0.658 176.179 175.510 0.018 0.000 1.011 285 N CA 1.457 54.499 53.050 -0.012 0.000 0.867 285 N CB -0.278 38.205 38.487 -0.006 0.000 0.993 285 N HN 0.332 nan 8.380 nan 0.000 0.433 286 D N 0.408 120.843 120.400 0.057 0.000 2.349 286 D HA 0.027 4.666 4.640 -0.001 0.000 0.214 286 D C 0.130 176.438 176.300 0.015 0.000 1.063 286 D CA 0.091 54.125 54.000 0.057 0.000 0.847 286 D CB 0.210 41.089 40.800 0.132 0.000 0.933 286 D HN -0.002 nan 8.370 nan 0.000 0.513 287 Q N -0.205 119.606 119.800 0.018 0.000 2.475 287 Q HA -0.162 4.178 4.340 -0.001 0.000 0.280 287 Q C 0.045 176.045 176.000 -0.001 0.000 1.234 287 Q CA 0.214 56.020 55.803 0.006 0.000 0.873 287 Q CB -2.375 26.354 28.738 -0.016 0.000 1.256 287 Q HN 0.268 nan 8.270 nan 0.000 0.475 288 V N 1.340 121.260 119.914 0.009 0.000 2.999 288 V HA 0.047 4.167 4.120 -0.001 0.000 0.307 288 V C 0.952 177.075 176.094 0.048 0.000 1.084 288 V CA 0.071 62.344 62.300 -0.045 0.000 1.155 288 V CB 1.002 32.647 31.823 -0.296 0.000 0.975 288 V HN 0.469 nan 8.190 nan 0.000 0.490 289 N N 5.329 124.047 118.700 0.029 0.000 2.406 289 N HA 0.171 4.910 4.740 -0.001 0.000 0.274 289 N C -1.050 174.437 175.510 -0.039 0.000 1.249 289 N CA 0.253 53.333 53.050 0.050 0.000 0.951 289 N CB -0.395 38.162 38.487 0.116 0.000 1.241 289 N HN 0.627 nan 8.380 nan 0.000 0.485 290 Y N 0.158 120.376 120.300 -0.137 0.000 2.562 290 Y HA 0.644 5.194 4.550 -0.001 0.000 0.345 290 Y C -0.596 175.367 175.900 0.105 0.000 1.045 290 Y CA -1.388 56.616 58.100 -0.160 0.000 1.028 290 Y CB 0.423 38.878 38.460 -0.008 0.000 1.297 290 Y HN 0.252 nan 8.280 nan 0.000 0.463 291 S N 2.258 118.179 115.700 0.369 0.000 2.681 291 S HA 0.760 5.229 4.470 -0.001 0.000 0.299 291 S C -1.221 173.630 174.600 0.419 0.000 1.113 291 S CA -0.815 57.601 58.200 0.359 0.000 1.013 291 S CB 1.821 65.239 63.200 0.364 0.000 1.076 291 S HN 0.621 nan 8.310 nan 0.000 0.534 292 L N 2.446 123.844 121.223 0.291 0.000 2.295 292 L HA 0.554 4.894 4.340 -0.001 0.000 0.285 292 L C 0.010 177.009 176.870 0.216 0.000 1.035 292 L CA 0.061 55.013 54.840 0.186 0.000 0.806 292 L CB 0.740 42.725 42.059 -0.123 0.000 1.214 292 L HN 0.740 nan 8.230 nan 0.000 0.426 293 N N 1.099 119.917 118.700 0.196 0.000 2.494 293 N HA 0.284 5.023 4.740 -0.001 0.000 0.270 293 N C -0.068 175.604 175.510 0.270 0.000 1.285 293 N CA -0.496 52.702 53.050 0.247 0.000 0.812 293 N CB 2.126 40.753 38.487 0.233 0.000 1.557 293 N HN 0.374 nan 8.380 nan 0.000 0.487 294 T N -0.179 114.575 114.554 0.333 0.000 3.009 294 T HA -0.046 4.303 4.350 -0.001 0.000 0.258 294 T C 0.540 175.555 174.700 0.525 0.000 1.063 294 T CA 0.834 63.167 62.100 0.389 0.000 1.139 294 T CB -0.092 68.983 68.868 0.345 0.000 0.890 294 T HN 0.684 nan 8.240 nan 0.000 0.471 295 D N 0.919 121.664 120.400 0.574 0.000 4.271 295 D HA -0.158 4.482 4.640 -0.001 0.000 0.214 295 D C -0.615 176.131 176.300 0.744 0.000 1.148 295 D CA 2.197 56.673 54.000 0.793 0.000 2.322 295 D CB -1.029 40.278 40.800 0.845 0.000 1.183 295 D HN 0.525 nan 8.370 nan 0.000 0.405 296 D N -0.601 120.188 120.400 0.647 0.000 2.411 296 D HA 0.260 4.900 4.640 -0.001 0.000 0.239 296 D C -2.132 174.272 176.300 0.174 0.000 1.307 296 D CA -0.804 53.345 54.000 0.248 0.000 0.930 296 D CB 1.893 42.551 40.800 -0.236 0.000 1.395 296 D HN 0.080 nan 8.370 nan 0.000 0.536 297 P HA -0.138 nan 4.420 nan 0.000 0.218 297 P C 1.653 179.012 177.300 0.098 0.000 1.149 297 P CA 0.341 63.576 63.100 0.225 0.000 0.817 297 P CB 0.740 32.553 31.700 0.189 0.000 0.785 298 L N -0.727 120.489 121.223 -0.012 0.000 1.990 298 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 298 L C 2.391 179.172 176.870 -0.149 0.000 1.072 298 L CA 1.936 56.700 54.840 -0.126 0.000 0.755 298 L CB -0.640 41.255 42.059 -0.273 0.000 0.889 298 L HN -0.095 nan 8.230 nan 0.000 0.432 299 I N -1.203 119.212 120.570 -0.258 0.000 2.286 299 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 299 I C 1.643 177.678 176.117 -0.137 0.000 1.104 299 I CA 0.998 62.090 61.300 -0.348 0.000 1.397 299 I CB -0.060 37.534 38.000 -0.677 0.000 1.072 299 I HN 0.159 nan 8.210 nan 0.000 0.417 300 F N 1.128 121.157 119.950 0.132 0.000 2.773 300 F HA 0.149 4.675 4.527 -0.001 0.000 0.304 300 F C 0.913 176.913 175.800 0.333 0.000 1.129 300 F CA -0.412 57.701 58.000 0.188 0.000 1.378 300 F CB -0.931 38.197 39.000 0.214 0.000 1.095 300 F HN -0.095 nan 8.300 nan 0.000 0.565 301 K N 0.283 120.876 120.400 0.322 0.000 3.148 301 K HA -0.184 4.136 4.320 -0.001 0.000 0.267 301 K C 0.216 176.959 176.600 0.239 0.000 0.996 301 K CA 0.407 56.834 56.287 0.233 0.000 0.737 301 K CB -1.585 31.038 32.500 0.205 0.000 1.308 301 K HN 0.205 nan 8.250 nan 0.000 0.470 302 S N -0.742 115.114 115.700 0.260 0.000 2.726 302 S HA 0.686 5.155 4.470 -0.001 0.000 0.308 302 S C 0.001 174.671 174.600 0.116 0.000 1.115 302 S CA -0.123 58.206 58.200 0.214 0.000 0.965 302 S CB 1.881 65.322 63.200 0.402 0.000 1.145 302 S HN 0.402 nan 8.310 nan 0.000 0.532 303 T N -1.319 113.278 114.554 0.072 0.000 2.841 303 T HA 0.460 4.810 4.350 -0.001 0.000 0.296 303 T C 0.921 175.677 174.700 0.093 0.000 1.166 303 T CA -0.811 61.324 62.100 0.059 0.000 1.007 303 T CB 0.427 69.293 68.868 -0.003 0.000 1.253 303 T HN 0.346 nan 8.240 nan 0.000 0.511 304 L N 0.360 121.640 121.223 0.096 0.000 2.079 304 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 304 L C 2.309 179.310 176.870 0.218 0.000 1.081 304 L CA 2.388 57.336 54.840 0.179 0.000 0.752 304 L CB -0.535 41.606 42.059 0.137 0.000 0.896 304 L HN 0.927 nan 8.230 nan 0.000 0.433 305 D N -0.844 119.585 120.400 0.048 0.000 2.182 305 D HA -0.187 4.453 4.640 -0.001 0.000 0.201 305 D C 1.891 178.220 176.300 0.049 0.000 0.986 305 D CA 1.661 55.676 54.000 0.026 0.000 0.847 305 D CB 0.212 40.978 40.800 -0.057 0.000 0.942 305 D HN 0.277 nan 8.370 nan 0.000 0.467 306 T N 0.106 114.643 114.554 -0.028 0.000 2.653 306 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 306 T C 1.450 176.073 174.700 -0.128 0.000 1.035 306 T CA 1.570 63.563 62.100 -0.178 0.000 1.154 306 T CB -0.424 68.253 68.868 -0.318 0.000 0.862 306 T HN 0.273 nan 8.240 nan 0.000 0.441 307 D N 0.145 120.576 120.400 0.051 0.000 2.097 307 D HA -0.086 4.554 4.640 -0.001 0.000 0.195 307 D C 2.026 178.324 176.300 -0.004 0.000 0.989 307 D CA 1.247 55.285 54.000 0.063 0.000 0.827 307 D CB -0.271 40.603 40.800 0.123 0.000 0.966 307 D HN 0.435 nan 8.370 nan 0.000 0.456 308 Y N 1.602 121.915 120.300 0.022 0.000 2.224 308 Y HA -0.151 4.399 4.550 -0.001 0.000 0.289 308 Y C 2.720 178.688 175.900 0.114 0.000 1.146 308 Y CA 0.844 59.003 58.100 0.098 0.000 1.182 308 Y CB -0.225 38.223 38.460 -0.021 0.000 0.983 308 Y HN -0.068 nan 8.280 nan 0.000 0.524 309 Q N -0.248 119.653 119.800 0.168 0.000 2.096 309 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 309 Q C 2.445 178.430 176.000 -0.026 0.000 0.982 309 Q CA 1.774 57.612 55.803 0.059 0.000 0.850 309 Q CB -0.705 28.017 28.738 -0.027 0.000 0.901 309 Q HN 0.605 nan 8.270 nan 0.000 0.422 310 M N 0.861 120.407 119.600 -0.089 0.000 2.065 310 M HA -0.195 4.285 4.480 -0.001 0.000 0.259 310 M C 2.174 178.320 176.300 -0.257 0.000 1.071 310 M CA 2.446 57.666 55.300 -0.134 0.000 1.109 310 M CB -0.317 32.223 32.600 -0.100 0.000 1.313 310 M HN 0.322 nan 8.290 nan 0.000 0.408 311 T N -1.726 112.583 114.554 -0.408 0.000 2.962 311 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 311 T C 1.757 176.108 174.700 -0.582 0.000 1.088 311 T CA 1.507 63.115 62.100 -0.820 0.000 1.127 311 T CB -0.390 67.516 68.868 -1.603 0.000 0.883 311 T HN 0.527 nan 8.240 nan 0.000 0.493 312 K N 1.073 121.348 120.400 -0.209 0.000 2.005 312 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 312 K C 2.200 178.764 176.600 -0.061 0.000 1.044 312 K CA 0.786 57.031 56.287 -0.072 0.000 0.942 312 K CB 0.033 32.640 32.500 0.179 0.000 0.727 312 K HN 0.117 nan 8.250 nan 0.000 0.439 313 K N 0.875 121.252 120.400 -0.038 0.000 2.057 313 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 313 K C 1.369 177.942 176.600 -0.045 0.000 1.050 313 K CA 1.375 57.645 56.287 -0.029 0.000 0.935 313 K CB -0.230 32.263 32.500 -0.011 0.000 0.715 313 K HN 0.278 nan 8.250 nan 0.000 0.439 314 D N -0.517 119.836 120.400 -0.079 0.000 2.379 314 D HA 0.159 4.799 4.640 -0.001 0.000 0.208 314 D C 0.904 177.147 176.300 -0.094 0.000 1.065 314 D CA 0.271 54.234 54.000 -0.061 0.000 0.848 314 D CB 0.400 41.191 40.800 -0.015 0.000 0.949 314 D HN 0.138 nan 8.370 nan 0.000 0.509 315 M N -1.153 118.341 119.600 -0.176 0.000 2.412 315 M HA 0.240 4.720 4.480 -0.001 0.000 0.315 315 M C 1.033 177.332 176.300 -0.001 0.000 1.092 315 M CA -0.033 55.179 55.300 -0.147 0.000 0.974 315 M CB 1.676 34.072 32.600 -0.340 0.000 1.437 315 M HN -0.016 nan 8.290 nan 0.000 0.524 316 G N 0.671 109.457 108.800 -0.024 0.000 2.189 316 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 316 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 316 G C 0.092 175.024 174.900 0.053 0.000 0.975 316 G CA -0.021 45.090 45.100 0.017 0.000 0.644 316 G HN 0.355 nan 8.290 nan 0.000 0.537 317 F N 0.699 120.484 119.950 -0.275 0.000 2.456 317 F HA 0.713 5.239 4.527 -0.001 0.000 0.306 317 F C 1.115 176.590 175.800 -0.541 0.000 1.278 317 F CA -0.350 57.378 58.000 -0.453 0.000 1.264 317 F CB -0.250 38.324 39.000 -0.711 0.000 1.253 317 F HN 0.002 nan 8.300 nan 0.000 0.554 318 T N -0.839 113.400 114.554 -0.524 0.000 2.932 318 T HA 0.198 4.547 4.350 -0.001 0.000 0.318 318 T C 0.560 175.118 174.700 -0.236 0.000 1.265 318 T CA -0.517 61.417 62.100 -0.276 0.000 1.036 318 T CB 1.976 70.740 68.868 -0.173 0.000 1.209 318 T HN 0.560 nan 8.240 nan 0.000 0.484 319 E N 1.103 121.344 120.200 0.067 0.000 2.085 319 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 319 E C 1.541 178.158 176.600 0.028 0.000 0.994 319 E CA 1.558 58.085 56.400 0.211 0.000 0.801 319 E CB 0.158 30.038 29.700 0.300 0.000 0.743 319 E HN 0.552 nan 8.360 nan 0.000 0.453 320 E N 0.231 120.421 120.200 -0.015 0.000 2.097 320 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 320 E C 1.845 178.372 176.600 -0.121 0.000 1.000 320 E CA 1.502 57.866 56.400 -0.059 0.000 0.804 320 E CB -0.136 29.538 29.700 -0.042 0.000 0.740 320 E HN 0.224 nan 8.360 nan 0.000 0.454 321 E N -0.430 119.654 120.200 -0.193 0.000 2.051 321 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 321 E C 1.707 178.202 176.600 -0.176 0.000 0.991 321 E CA 1.225 57.470 56.400 -0.258 0.000 0.799 321 E CB -0.367 29.058 29.700 -0.458 0.000 0.748 321 E HN 0.346 nan 8.360 nan 0.000 0.449 322 F N 1.212 120.932 119.950 -0.383 0.000 2.063 322 F HA -0.351 4.176 4.527 -0.001 0.000 0.298 322 F C 2.316 177.740 175.800 -0.626 0.000 1.105 322 F CA 1.323 58.921 58.000 -0.669 0.000 1.215 322 F CB -0.283 37.894 39.000 -1.373 0.000 0.972 322 F HN 0.037 nan 8.300 nan 0.000 0.483 323 K N 0.183 120.359 120.400 -0.374 0.000 2.032 323 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 323 K C 2.054 178.600 176.600 -0.090 0.000 1.048 323 K CA 1.468 57.489 56.287 -0.442 0.000 0.927 323 K CB -0.620 31.596 32.500 -0.473 0.000 0.712 323 K HN 0.294 nan 8.250 nan 0.000 0.441 324 R N 1.786 122.242 120.500 -0.073 0.000 2.081 324 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 324 R C 2.547 178.812 176.300 -0.058 0.000 1.131 324 R CA 1.255 57.337 56.100 -0.031 0.000 0.960 324 R CB -0.239 30.006 30.300 -0.092 0.000 0.856 324 R HN 0.275 nan 8.270 nan 0.000 0.436 325 L N 0.022 121.153 121.223 -0.154 0.000 2.072 325 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 325 L C 1.314 178.169 176.870 -0.025 0.000 1.079 325 L CA 1.853 56.539 54.840 -0.256 0.000 0.752 325 L CB -1.401 40.283 42.059 -0.625 0.000 0.906 325 L HN 0.190 nan 8.230 nan 0.000 0.436 326 N N 1.128 119.896 118.700 0.114 0.000 2.149 326 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 326 N C 2.052 177.678 175.510 0.192 0.000 1.019 326 N CA 1.941 55.132 53.050 0.235 0.000 0.857 326 N CB -0.179 38.566 38.487 0.432 0.000 0.997 326 N HN 0.471 nan 8.380 nan 0.000 0.426 327 I N 1.691 122.389 120.570 0.214 0.000 2.286 327 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 327 I C 1.812 177.958 176.117 0.048 0.000 1.115 327 I CA 0.757 62.124 61.300 0.112 0.000 1.392 327 I CB -0.215 37.902 38.000 0.195 0.000 1.065 327 I HN 0.086 nan 8.210 nan 0.000 0.418 328 N N 1.092 119.824 118.700 0.052 0.000 2.104 328 N HA -0.178 4.562 4.740 -0.001 0.000 0.190 328 N C 1.913 177.455 175.510 0.053 0.000 1.024 328 N CA 1.696 54.785 53.050 0.065 0.000 0.853 328 N CB -0.382 38.148 38.487 0.071 0.000 1.008 328 N HN 0.388 nan 8.380 nan 0.000 0.424 329 A N 1.016 123.876 122.820 0.065 0.000 1.902 329 A HA 0.024 4.344 4.320 -0.001 0.000 0.217 329 A C 2.407 179.932 177.584 -0.098 0.000 1.181 329 A CA 1.948 53.978 52.037 -0.012 0.000 0.623 329 A CB -0.839 18.220 19.000 0.098 0.000 0.818 329 A HN 0.323 nan 8.150 nan 0.000 0.443 330 A N -0.031 122.753 122.820 -0.060 0.000 1.877 330 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 330 A C 2.071 179.555 177.584 -0.166 0.000 1.186 330 A CA 1.989 53.941 52.037 -0.141 0.000 0.620 330 A CB -0.498 18.405 19.000 -0.161 0.000 0.822 330 A HN 0.523 nan 8.150 nan 0.000 0.443 331 K N 0.265 120.598 120.400 -0.111 0.000 2.152 331 K HA -0.057 4.263 4.320 -0.001 0.000 0.206 331 K C 1.426 177.951 176.600 -0.125 0.000 1.048 331 K CA 1.517 57.751 56.287 -0.088 0.000 0.933 331 K CB -0.085 32.401 32.500 -0.023 0.000 0.721 331 K HN 0.408 nan 8.250 nan 0.000 0.447 332 S N 0.608 116.181 115.700 -0.212 0.000 2.597 332 S HA 0.047 4.517 4.470 -0.001 0.000 0.224 332 S C 0.173 174.478 174.600 -0.493 0.000 0.955 332 S CA -0.403 57.590 58.200 -0.346 0.000 0.933 332 S CB 0.192 63.015 63.200 -0.629 0.000 0.788 332 S HN 0.313 nan 8.310 nan 0.000 0.488 333 S N 0.934 116.414 115.700 -0.367 0.000 2.603 333 S HA 0.376 4.846 4.470 -0.001 0.000 0.268 333 S C 0.030 174.445 174.600 -0.308 0.000 1.317 333 S CA -0.482 57.490 58.200 -0.379 0.000 1.012 333 S CB 0.026 63.063 63.200 -0.272 0.000 0.926 333 S HN 0.180 nan 8.310 nan 0.000 0.539 334 F N 0.726 120.572 119.950 -0.175 0.000 2.757 334 F HA 0.382 4.908 4.527 -0.001 0.000 0.292 334 F C 0.315 176.071 175.800 -0.073 0.000 1.204 334 F CA -1.063 56.731 58.000 -0.343 0.000 1.417 334 F CB -1.129 37.734 39.000 -0.228 0.000 1.001 334 F HN 0.278 nan 8.300 nan 0.000 0.508 335 L N 1.530 122.788 121.223 0.059 0.000 2.453 335 L HA 0.361 4.701 4.340 -0.001 0.000 0.261 335 L C -1.888 175.033 176.870 0.085 0.000 1.179 335 L CA -2.694 52.167 54.840 0.035 0.000 0.813 335 L CB -0.046 41.909 42.059 -0.173 0.000 1.110 335 L HN -0.069 nan 8.230 nan 0.000 0.466 336 P HA 0.103 nan 4.420 nan 0.000 0.272 336 P C 0.389 177.707 177.300 0.031 0.000 1.223 336 P CA -0.284 62.861 63.100 0.076 0.000 0.784 336 P CB 0.545 32.280 31.700 0.057 0.000 0.923 337 E N 1.773 121.995 120.200 0.036 0.000 2.118 337 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 337 E C 1.352 177.949 176.600 -0.006 0.000 0.992 337 E CA 1.516 57.923 56.400 0.011 0.000 0.804 337 E CB -0.359 29.353 29.700 0.020 0.000 0.741 337 E HN 0.646 nan 8.360 nan 0.000 0.458 338 D N 0.962 121.363 120.400 0.002 0.000 2.158 338 D HA -0.222 4.418 4.640 -0.001 0.000 0.197 338 D C 1.305 177.592 176.300 -0.021 0.000 0.995 338 D CA 1.252 55.249 54.000 -0.005 0.000 0.846 338 D CB -0.446 40.355 40.800 0.003 0.000 0.941 338 D HN 0.331 nan 8.370 nan 0.000 0.456 339 E N 0.197 120.380 120.200 -0.028 0.000 2.318 339 E HA 0.009 4.359 4.350 -0.001 0.000 0.193 339 E C 2.081 178.611 176.600 -0.117 0.000 0.998 339 E CA 0.085 56.450 56.400 -0.059 0.000 0.859 339 E CB 0.105 29.776 29.700 -0.048 0.000 0.812 339 E HN 0.328 nan 8.360 nan 0.000 0.492 340 K N 0.977 121.310 120.400 -0.112 0.000 2.057 340 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 340 K C 1.934 178.454 176.600 -0.133 0.000 1.049 340 K CA 0.841 57.033 56.287 -0.157 0.000 0.931 340 K CB 0.082 32.511 32.500 -0.118 0.000 0.714 340 K HN -0.094 nan 8.250 nan 0.000 0.440 341 K N 1.421 121.774 120.400 -0.078 0.000 2.057 341 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 341 K C 1.908 178.470 176.600 -0.063 0.000 1.050 341 K CA 1.313 57.568 56.287 -0.053 0.000 0.935 341 K CB -0.340 32.151 32.500 -0.015 0.000 0.715 341 K HN 0.284 nan 8.250 nan 0.000 0.439 342 E N 0.722 120.885 120.200 -0.062 0.000 2.097 342 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 342 E C 1.904 178.439 176.600 -0.107 0.000 1.000 342 E CA 0.989 57.349 56.400 -0.068 0.000 0.804 342 E CB -0.235 29.434 29.700 -0.051 0.000 0.740 342 E HN 0.020 nan 8.360 nan 0.000 0.454 343 L N 0.861 121.993 121.223 -0.151 0.000 2.042 343 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 343 L C 2.051 178.775 176.870 -0.242 0.000 1.076 343 L CA 1.610 56.334 54.840 -0.195 0.000 0.749 343 L CB -0.329 41.567 42.059 -0.272 0.000 0.893 343 L HN 0.130 nan 8.230 nan 0.000 0.432 344 L N -1.006 120.057 121.223 -0.266 0.000 2.072 344 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 344 L C 2.215 178.776 176.870 -0.516 0.000 1.079 344 L CA 1.446 56.015 54.840 -0.452 0.000 0.752 344 L CB -0.504 41.343 42.059 -0.353 0.000 0.906 344 L HN 0.325 nan 8.230 nan 0.000 0.436 345 D N -0.080 120.216 120.400 -0.173 0.000 2.178 345 D HA -0.224 4.416 4.640 -0.001 0.000 0.201 345 D C 2.218 178.482 176.300 -0.060 0.000 0.980 345 D CA 0.789 54.791 54.000 0.002 0.000 0.842 345 D CB 0.082 40.907 40.800 0.042 0.000 0.948 345 D HN 0.126 nan 8.370 nan 0.000 0.472 346 L N 0.033 121.178 121.223 -0.131 0.000 1.989 346 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 346 L C 1.915 178.640 176.870 -0.241 0.000 1.071 346 L CA 1.301 56.055 54.840 -0.144 0.000 0.749 346 L CB -0.676 41.307 42.059 -0.128 0.000 0.890 346 L HN 0.178 nan 8.230 nan 0.000 0.431 347 L N -0.256 120.734 121.223 -0.389 0.000 2.013 347 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 347 L C 2.561 179.016 176.870 -0.691 0.000 1.073 347 L CA 1.895 56.318 54.840 -0.696 0.000 0.753 347 L CB -1.746 39.869 42.059 -0.740 0.000 0.890 347 L HN 0.288 nan 8.230 nan 0.000 0.432 348 Y N -0.040 120.095 120.300 -0.275 0.000 2.097 348 Y HA -0.290 4.260 4.550 -0.001 0.000 0.282 348 Y C 2.553 178.420 175.900 -0.055 0.000 1.152 348 Y CA 0.845 58.891 58.100 -0.090 0.000 1.136 348 Y CB -0.269 38.176 38.460 -0.024 0.000 0.975 348 Y HN 0.145 nan 8.280 nan 0.000 0.498 349 K N 0.412 120.880 120.400 0.114 0.000 2.020 349 K HA -0.256 4.064 4.320 -0.001 0.000 0.212 349 K C 2.366 178.981 176.600 0.024 0.000 1.050 349 K CA 1.389 57.706 56.287 0.050 0.000 0.929 349 K CB -1.003 31.505 32.500 0.012 0.000 0.714 349 K HN 0.350 nan 8.250 nan 0.000 0.443 350 A N 1.036 123.821 122.820 -0.059 0.000 1.948 350 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 350 A C 1.924 179.581 177.584 0.122 0.000 1.177 350 A CA 1.322 53.330 52.037 -0.050 0.000 0.636 350 A CB -0.971 17.919 19.000 -0.183 0.000 0.815 350 A HN 0.452 nan 8.150 nan 0.000 0.449 351 Y N -1.202 119.148 120.300 0.084 0.000 2.578 351 Y HA 0.090 4.639 4.550 -0.001 0.000 0.297 351 Y C 1.576 177.535 175.900 0.098 0.000 1.176 351 Y CA -0.318 57.850 58.100 0.115 0.000 1.315 351 Y CB -0.009 38.563 38.460 0.187 0.000 1.031 351 Y HN 0.242 nan 8.280 nan 0.000 0.524 352 R N 0.000 120.624 120.500 0.207 0.000 2.786 352 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 352 R CA 0.000 56.183 56.100 0.138 0.000 0.921 352 R CB 0.000 30.364 30.300 0.106 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535