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 1qwr_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQSPIFLTPV FKEKIWGGTA LRDRFGYSIP SESTGECWAI SAHPKGPSTV DATA SEQUENCE ANGPYKGKTL IELWEEHREV FGGVEGDRFP LLTKLLDVKE DTSIKVHPDD DATA SEQUENCE YYAGENEEGE LGKTECWYII DCKENAEIIY GHTARSKTEL VTXINSGDWE DATA SEQUENCE GLLRRIKIKP GDFYYVPSGT LHALCKGALV LETQQNSDAT YRVYDYDRLD DATA SEQUENCE SNGSPRELHF AKAVNAATVP HVDGYIDEST ESRKGITIKT FVQGEYFSVY DATA SEQUENCE KWDINGEAEX AQDESFLICS VIEGSGLLKY EDKTCPLKKG DHFILPAQXP DATA SEQUENCE DFTIKGTCTL IVSHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.889 68.868 0.035 0.000 0.612 3 Q N 0.634 120.427 119.800 -0.012 0.000 2.144 3 Q HA 0.504 4.844 4.340 -0.001 0.000 0.305 3 Q C -0.459 175.497 176.000 -0.073 0.000 0.876 3 Q CA -0.545 55.245 55.803 -0.022 0.000 1.130 3 Q CB 0.941 29.701 28.738 0.036 0.000 1.267 3 Q HN 0.870 nan 8.270 nan 0.000 0.433 4 S N -1.464 114.167 115.700 -0.115 0.000 2.550 4 S HA 0.638 5.107 4.470 -0.001 0.000 0.270 4 S C -3.087 171.411 174.600 -0.170 0.000 1.145 4 S CA -1.623 56.471 58.200 -0.176 0.000 0.852 4 S CB 1.832 65.064 63.200 0.053 0.000 1.119 4 S HN -0.163 nan 8.310 nan 0.000 0.465 5 P HA 0.312 nan 4.420 nan 0.000 0.266 5 P C -0.996 176.263 177.300 -0.068 0.000 1.195 5 P CA 0.015 62.990 63.100 -0.207 0.000 0.768 5 P CB 0.163 31.653 31.700 -0.350 0.000 0.838 6 I N 3.616 124.140 120.570 -0.076 0.000 2.390 6 I HA 0.288 4.457 4.170 -0.001 0.000 0.283 6 I C -0.071 176.058 176.117 0.021 0.000 1.016 6 I CA -0.558 60.766 61.300 0.040 0.000 1.151 6 I CB 0.301 38.325 38.000 0.040 0.000 1.293 6 I HN 0.187 nan 8.210 nan 0.000 0.458 7 F N 6.105 126.130 119.950 0.125 0.000 2.389 7 F HA 0.484 5.011 4.527 -0.000 0.000 0.337 7 F C 0.199 176.082 175.800 0.138 0.000 1.112 7 F CA -0.319 57.783 58.000 0.169 0.000 1.192 7 F CB 0.938 40.003 39.000 0.109 0.000 1.185 7 F HN 0.176 nan 8.300 nan 0.000 0.552 8 L N 1.923 123.331 121.223 0.309 0.000 2.346 8 L HA 0.450 4.789 4.340 -0.001 0.000 0.276 8 L C -0.298 176.679 176.870 0.179 0.000 1.006 8 L CA -0.758 54.193 54.840 0.184 0.000 0.817 8 L CB 2.009 44.128 42.059 0.100 0.000 1.272 8 L HN 0.518 nan 8.230 nan 0.000 0.421 9 T N 3.841 118.456 114.554 0.102 0.000 2.780 9 T HA 0.284 4.633 4.350 -0.001 0.000 0.294 9 T C -2.294 172.381 174.700 -0.042 0.000 0.949 9 T CA -0.963 61.175 62.100 0.063 0.000 1.074 9 T CB 0.887 69.785 68.868 0.052 0.000 0.910 9 T HN 0.354 nan 8.240 nan 0.000 0.501 10 P HA 0.241 nan 4.420 nan 0.000 0.271 10 P C -0.858 176.105 177.300 -0.561 0.000 1.218 10 P CA -0.305 62.529 63.100 -0.443 0.000 0.780 10 P CB 0.685 31.939 31.700 -0.743 0.000 0.901 11 V N 3.095 122.616 119.914 -0.655 0.000 2.715 11 V HA 0.466 4.586 4.120 -0.001 0.000 0.310 11 V C -0.100 175.485 176.094 -0.849 0.000 1.054 11 V CA -0.348 61.637 62.300 -0.524 0.000 0.928 11 V CB 1.162 32.813 31.823 -0.286 0.000 1.007 11 V HN 0.381 nan 8.190 nan 0.000 0.437 12 F N 2.685 122.484 119.950 -0.253 0.000 2.561 12 F HA 0.712 5.238 4.527 -0.001 0.000 0.321 12 F C 0.151 175.737 175.800 -0.357 0.000 1.065 12 F CA -0.915 56.931 58.000 -0.257 0.000 0.934 12 F CB 2.043 40.939 39.000 -0.172 0.000 1.215 12 F HN 0.131 nan 8.300 nan 0.000 0.471 13 K N 1.732 122.045 120.400 -0.144 0.000 2.471 13 K HA 0.311 4.631 4.320 -0.001 0.000 0.252 13 K C -0.835 175.660 176.600 -0.175 0.000 0.938 13 K CA -0.641 55.498 56.287 -0.247 0.000 0.796 13 K CB 2.146 34.431 32.500 -0.358 0.000 1.161 13 K HN 0.697 nan 8.250 nan 0.000 0.425 14 E N 2.113 122.204 120.200 -0.182 0.000 2.383 14 E HA 0.158 4.508 4.350 -0.001 0.000 0.264 14 E C -0.284 176.133 176.600 -0.305 0.000 1.050 14 E CA 0.020 56.294 56.400 -0.209 0.000 0.896 14 E CB 0.760 30.363 29.700 -0.161 0.000 0.982 14 E HN 0.095 nan 8.360 nan 0.000 0.424 15 K N 2.029 122.166 120.400 -0.439 0.000 2.523 15 K HA 0.185 4.505 4.320 -0.001 0.000 0.257 15 K C 0.771 177.048 176.600 -0.538 0.000 0.932 15 K CA -0.417 55.461 56.287 -0.681 0.000 0.812 15 K CB 1.642 33.213 32.500 -1.549 0.000 1.326 15 K HN 0.554 nan 8.250 nan 0.000 0.433 16 I N -1.002 119.348 120.570 -0.366 0.000 2.454 16 I HA -0.091 4.078 4.170 -0.001 0.000 0.254 16 I C 1.368 177.429 176.117 -0.092 0.000 1.156 16 I CA 1.074 62.278 61.300 -0.160 0.000 1.433 16 I CB -0.148 37.828 38.000 -0.039 0.000 1.082 16 I HN 0.607 nan 8.210 nan 0.000 0.432 17 W N 2.366 123.646 121.300 -0.035 0.000 3.353 17 W HA 0.553 5.212 4.660 -0.001 0.000 0.304 17 W C 0.619 177.118 176.519 -0.034 0.000 1.273 17 W CA -0.317 56.999 57.345 -0.048 0.000 1.773 17 W CB -1.244 28.181 29.460 -0.058 0.000 1.095 17 W HN 0.043 nan 8.180 nan 0.000 0.676 18 G N 1.323 109.974 108.800 -0.248 0.000 2.580 18 G HA2 0.484 4.444 3.960 -0.001 0.000 0.278 18 G HA3 0.484 4.444 3.960 -0.001 0.000 0.278 18 G C -0.181 174.695 174.900 -0.039 0.000 1.212 18 G CA 0.229 45.222 45.100 -0.178 0.000 0.939 18 G HN 0.224 nan 8.290 nan 0.000 0.513 19 G N -1.991 106.807 108.800 -0.004 0.000 3.137 19 G HA2 0.483 4.443 3.960 -0.001 0.000 0.196 19 G HA3 0.483 4.443 3.960 -0.001 0.000 0.196 19 G C 0.458 175.360 174.900 0.003 0.000 1.135 19 G CA 0.799 45.904 45.100 0.008 0.000 0.803 19 G HN 1.177 nan 8.290 nan 0.000 0.619 20 T N -2.604 111.963 114.554 0.021 0.000 3.091 20 T HA 0.487 4.837 4.350 -0.001 0.000 0.277 20 T C 1.939 176.674 174.700 0.058 0.000 0.996 20 T CA 1.316 63.428 62.100 0.019 0.000 0.897 20 T CB 0.779 69.647 68.868 0.000 0.000 1.109 20 T HN 0.871 nan 8.240 nan 0.000 0.534 21 A N 1.837 124.710 122.820 0.089 0.000 2.024 21 A HA 0.125 4.444 4.320 -0.001 0.000 0.220 21 A C 2.137 179.849 177.584 0.213 0.000 1.164 21 A CA 1.157 53.270 52.037 0.127 0.000 0.643 21 A CB -0.849 18.237 19.000 0.143 0.000 0.806 21 A HN 0.576 nan 8.150 nan 0.000 0.451 22 L N -1.400 119.974 121.223 0.252 0.000 2.141 22 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 22 L C 2.752 179.803 176.870 0.301 0.000 1.094 22 L CA 1.645 56.727 54.840 0.402 0.000 0.763 22 L CB -0.347 41.973 42.059 0.434 0.000 0.908 22 L HN 0.494 nan 8.230 nan 0.000 0.437 23 R N -0.054 120.534 120.500 0.147 0.000 2.066 23 R HA -0.105 4.235 4.340 -0.001 0.000 0.224 23 R C 1.791 178.118 176.300 0.044 0.000 1.122 23 R CA 1.245 57.394 56.100 0.080 0.000 0.974 23 R CB 0.008 30.318 30.300 0.017 0.000 0.871 23 R HN 0.239 nan 8.270 nan 0.000 0.435 24 D N 0.419 120.842 120.400 0.037 0.000 2.144 24 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 24 D C 1.706 177.981 176.300 -0.041 0.000 0.984 24 D CA 1.260 55.261 54.000 0.002 0.000 0.834 24 D CB 0.031 40.835 40.800 0.006 0.000 0.955 24 D HN 0.347 nan 8.370 nan 0.000 0.465 25 R N -1.267 119.202 120.500 -0.051 0.000 2.254 25 R HA 0.177 4.517 4.340 -0.001 0.000 0.193 25 R C 1.086 177.081 176.300 -0.509 0.000 0.929 25 R CA 0.117 56.071 56.100 -0.243 0.000 1.038 25 R CB 0.304 30.455 30.300 -0.249 0.000 1.009 25 R HN 0.130 nan 8.270 nan 0.000 0.512 26 F N -0.483 119.362 119.950 -0.175 0.000 2.706 26 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 26 F C 1.338 176.878 175.800 -0.433 0.000 1.096 26 F CA 0.246 58.006 58.000 -0.400 0.000 1.219 26 F CB 1.254 39.776 39.000 -0.796 0.000 1.051 26 F HN 0.139 nan 8.300 nan 0.000 0.568 27 G N -0.080 108.666 108.800 -0.091 0.000 2.155 27 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.257 27 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.257 27 G C -0.035 174.925 174.900 0.101 0.000 0.983 27 G CA -0.140 44.954 45.100 -0.010 0.000 0.676 27 G HN 0.215 nan 8.290 nan 0.000 0.528 28 Y N 1.087 121.479 120.300 0.153 0.000 2.397 28 Y HA 0.508 5.058 4.550 -0.001 0.000 0.335 28 Y C 1.215 177.065 175.900 -0.084 0.000 1.213 28 Y CA -0.755 57.400 58.100 0.092 0.000 1.391 28 Y CB 0.968 39.513 38.460 0.142 0.000 1.293 28 Y HN 0.075 nan 8.280 nan 0.000 0.557 29 S N 4.341 120.076 115.700 0.058 0.000 2.411 29 S HA 0.461 4.931 4.470 -0.001 0.000 0.294 29 S C -0.105 174.279 174.600 -0.359 0.000 1.115 29 S CA -0.737 57.413 58.200 -0.084 0.000 1.071 29 S CB -0.686 62.506 63.200 -0.013 0.000 0.967 29 S HN 0.501 nan 8.310 nan 0.000 0.488 30 I N 1.131 121.474 120.570 -0.378 0.000 2.707 30 I HA 0.538 4.708 4.170 -0.001 0.000 0.309 30 I C -2.080 173.871 176.117 -0.278 0.000 1.001 30 I CA -2.686 58.282 61.300 -0.555 0.000 1.129 30 I CB 0.999 38.720 38.000 -0.465 0.000 1.308 30 I HN 0.266 nan 8.210 nan 0.000 0.466 31 P HA -0.037 nan 4.420 nan 0.000 0.219 31 P C 0.218 177.457 177.300 -0.102 0.000 1.150 31 P CA 0.943 63.972 63.100 -0.117 0.000 0.814 31 P CB 0.095 31.747 31.700 -0.080 0.000 0.787 32 S N -2.396 113.236 115.700 -0.113 0.000 2.671 32 S HA 0.305 4.775 4.470 -0.001 0.000 0.277 32 S C 0.253 174.799 174.600 -0.090 0.000 1.165 32 S CA -0.751 57.394 58.200 -0.092 0.000 0.822 32 S CB 1.088 64.234 63.200 -0.090 0.000 1.150 32 S HN -0.233 nan 8.310 nan 0.000 0.479 33 E N 0.732 120.889 120.200 -0.072 0.000 2.494 33 E HA 0.230 4.580 4.350 -0.001 0.000 0.193 33 E C -0.215 176.348 176.600 -0.062 0.000 1.074 33 E CA 0.185 56.550 56.400 -0.059 0.000 0.867 33 E CB 0.225 29.898 29.700 -0.045 0.000 0.924 33 E HN 0.455 nan 8.360 nan 0.000 0.502 34 S N 0.773 116.421 115.700 -0.086 0.000 2.139 34 S HA 0.188 4.658 4.470 -0.001 0.000 0.183 34 S C -0.345 174.161 174.600 -0.157 0.000 1.473 34 S CA -0.341 57.792 58.200 -0.111 0.000 1.263 34 S CB 0.785 63.913 63.200 -0.120 0.000 1.170 34 S HN -0.069 nan 8.310 nan 0.000 0.430 35 T N 1.201 115.681 114.554 -0.124 0.000 2.753 35 T HA 0.388 4.737 4.350 -0.001 0.000 0.297 35 T C 1.344 175.968 174.700 -0.127 0.000 0.981 35 T CA -0.424 61.603 62.100 -0.123 0.000 0.956 35 T CB 1.431 70.250 68.868 -0.081 0.000 0.936 35 T HN 0.492 nan 8.240 nan 0.000 0.463 36 G N 2.593 111.213 108.800 -0.300 0.000 2.656 36 G HA2 0.148 4.108 3.960 -0.001 0.000 0.211 36 G HA3 0.148 4.108 3.960 -0.001 0.000 0.211 36 G C 0.230 175.122 174.900 -0.012 0.000 1.137 36 G CA -0.113 44.742 45.100 -0.408 0.000 0.802 36 G HN 0.617 nan 8.290 nan 0.000 0.527 37 E N -0.904 119.322 120.200 0.043 0.000 2.293 37 E HA 0.422 4.772 4.350 -0.001 0.000 0.270 37 E C -1.641 175.098 176.600 0.233 0.000 0.879 37 E CA -0.824 55.715 56.400 0.233 0.000 0.756 37 E CB 2.448 32.386 29.700 0.396 0.000 1.208 37 E HN 0.006 nan 8.360 nan 0.000 0.428 38 C N 4.060 123.480 119.300 0.199 0.000 2.271 38 C HA 0.449 4.909 4.460 -0.001 0.000 0.323 38 C C -1.032 173.967 174.990 0.015 0.000 1.245 38 C CA -0.682 58.291 59.018 -0.075 0.000 1.548 38 C CB -0.875 26.809 27.740 -0.093 0.000 2.214 38 C HN 0.730 nan 8.230 nan 0.000 0.477 39 W N 5.532 126.598 121.300 -0.390 0.000 2.497 39 W HA 0.457 5.116 4.660 -0.001 0.000 0.354 39 W C 0.787 177.062 176.519 -0.406 0.000 1.111 39 W CA -0.313 56.847 57.345 -0.308 0.000 1.510 39 W CB -0.147 29.171 29.460 -0.237 0.000 1.466 39 W HN 0.932 nan 8.180 nan 0.000 0.409 40 A N 2.763 125.409 122.820 -0.291 0.000 1.878 40 A HA 0.156 4.475 4.320 -0.001 0.000 0.213 40 A C 0.564 177.947 177.584 -0.335 0.000 1.192 40 A CA 0.968 52.673 52.037 -0.554 0.000 0.619 40 A CB -0.094 18.205 19.000 -1.168 0.000 0.837 40 A HN 0.351 nan 8.150 nan 0.000 0.446 41 I N 0.074 120.505 120.570 -0.233 0.000 2.466 41 I HA 0.393 4.563 4.170 -0.001 0.000 0.279 41 I C -0.270 175.769 176.117 -0.130 0.000 1.033 41 I CA 0.165 61.386 61.300 -0.132 0.000 1.123 41 I CB 1.905 39.880 38.000 -0.043 0.000 1.237 41 I HN 0.088 nan 8.210 nan 0.000 0.460 42 S N 4.222 119.835 115.700 -0.146 0.000 2.547 42 S HA 0.853 5.323 4.470 -0.001 0.000 0.281 42 S C -0.057 174.455 174.600 -0.147 0.000 1.118 42 S CA -0.130 58.011 58.200 -0.099 0.000 0.947 42 S CB 1.772 65.001 63.200 0.048 0.000 1.053 42 S HN 0.609 nan 8.310 nan 0.000 0.482 43 A N 3.192 125.936 122.820 -0.127 0.000 2.609 43 A HA 0.310 4.629 4.320 -0.001 0.000 0.286 43 A C 0.204 177.758 177.584 -0.051 0.000 1.138 43 A CA -0.252 51.696 52.037 -0.149 0.000 0.960 43 A CB -0.199 18.639 19.000 -0.269 0.000 1.208 43 A HN 0.896 nan 8.150 nan 0.000 0.541 44 H N 1.159 120.215 119.070 -0.022 0.000 2.722 44 H HA 0.163 4.718 4.556 -0.001 0.000 0.328 44 H C -1.885 173.494 175.328 0.085 0.000 1.067 44 H CA -1.178 54.885 56.048 0.025 0.000 1.447 44 H CB 1.475 31.257 29.762 0.034 0.000 1.469 44 H HN 0.018 nan 8.280 nan 0.000 0.544 45 P HA -0.147 nan 4.420 nan 0.000 0.217 45 P C 0.873 178.260 177.300 0.146 0.000 1.148 45 P CA 1.735 64.816 63.100 -0.031 0.000 0.828 45 P CB 0.246 31.869 31.700 -0.128 0.000 0.783 46 K N -1.640 119.014 120.400 0.424 0.000 2.504 46 K HA 0.164 4.484 4.320 -0.001 0.000 0.195 46 K C 0.873 177.525 176.600 0.086 0.000 1.036 46 K CA 0.755 57.210 56.287 0.280 0.000 0.984 46 K CB -0.129 32.577 32.500 0.342 0.000 0.788 46 K HN 0.157 nan 8.250 nan 0.000 0.488 47 G N 2.755 111.676 108.800 0.203 0.000 4.034 47 G HA2 0.049 4.009 3.960 -0.001 0.000 0.243 47 G HA3 0.049 4.009 3.960 -0.001 0.000 0.243 47 G C -3.172 171.833 174.900 0.175 0.000 3.856 47 G CA -0.692 44.426 45.100 0.030 0.000 0.558 47 G HN -0.152 nan 8.290 nan 0.000 0.231 48 P HA 0.374 nan 4.420 nan 0.000 0.278 48 P C 0.387 177.687 177.300 0.001 0.000 1.238 48 P CA 0.077 63.207 63.100 0.049 0.000 0.794 48 P CB 1.670 33.375 31.700 0.009 0.000 0.955 49 S N 1.142 116.824 115.700 -0.030 0.000 2.585 49 S HA 0.346 4.816 4.470 -0.001 0.000 0.273 49 S C 0.564 175.149 174.600 -0.026 0.000 1.339 49 S CA -0.085 58.088 58.200 -0.044 0.000 1.028 49 S CB -0.101 63.058 63.200 -0.068 0.000 0.906 49 S HN 0.644 nan 8.310 nan 0.000 0.528 50 T N -1.273 113.280 114.554 -0.003 0.000 2.856 50 T HA 0.543 4.893 4.350 -0.001 0.000 0.283 50 T C -0.218 174.513 174.700 0.052 0.000 1.008 50 T CA -0.897 61.217 62.100 0.022 0.000 0.997 50 T CB 0.816 69.700 68.868 0.025 0.000 0.992 50 T HN 0.246 nan 8.240 nan 0.000 0.454 51 V N 2.711 122.668 119.914 0.072 0.000 2.540 51 V HA 0.356 4.475 4.120 -0.001 0.000 0.297 51 V C 1.485 177.649 176.094 0.117 0.000 1.024 51 V CA 0.369 62.736 62.300 0.111 0.000 1.105 51 V CB 0.251 32.156 31.823 0.137 0.000 0.938 51 V HN 1.207 nan 8.190 nan 0.000 0.482 52 A N 4.662 127.573 122.820 0.151 0.000 2.195 52 A HA 0.196 4.515 4.320 -0.001 0.000 0.210 52 A C 0.810 178.457 177.584 0.105 0.000 1.165 52 A CA 0.448 52.564 52.037 0.132 0.000 0.806 52 A CB -0.206 18.895 19.000 0.168 0.000 0.847 52 A HN 0.913 nan 8.150 nan 0.000 0.482 53 N N -2.327 116.452 118.700 0.131 0.000 2.934 53 N HA 0.467 5.207 4.740 -0.001 0.000 0.253 53 N C 0.262 175.816 175.510 0.073 0.000 1.466 53 N CA 0.263 53.365 53.050 0.086 0.000 0.858 53 N CB 0.327 38.872 38.487 0.096 0.000 1.459 53 N HN 1.010 nan 8.380 nan 0.000 0.532 54 G N 0.122 108.936 108.800 0.024 0.000 2.750 54 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.228 54 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.228 54 G C -2.007 172.843 174.900 -0.083 0.000 1.367 54 G CA -0.021 45.060 45.100 -0.032 0.000 0.871 54 G HN 0.558 nan 8.290 nan 0.000 0.560 55 P HA -0.015 nan 4.420 nan 0.000 0.219 55 P C 1.045 178.212 177.300 -0.222 0.000 1.146 55 P CA 1.608 64.536 63.100 -0.286 0.000 0.808 55 P CB -0.080 31.322 31.700 -0.496 0.000 0.779 56 Y N -0.740 119.533 120.300 -0.044 0.000 2.461 56 Y HA 0.180 4.730 4.550 -0.000 0.000 0.277 56 Y C 1.042 176.941 175.900 -0.001 0.000 1.182 56 Y CA -1.076 56.997 58.100 -0.045 0.000 1.276 56 Y CB -1.118 37.292 38.460 -0.083 0.000 1.087 56 Y HN -0.107 nan 8.280 nan 0.000 0.519 57 K N 0.549 121.020 120.400 0.119 0.000 2.530 57 K HA 0.158 4.477 4.320 -0.001 0.000 0.280 57 K C 1.308 177.961 176.600 0.088 0.000 1.004 57 K CA 1.395 57.737 56.287 0.093 0.000 1.071 57 K CB -0.173 32.359 32.500 0.055 0.000 0.876 57 K HN 0.562 nan 8.250 nan 0.000 0.487 58 G N 3.325 112.173 108.800 0.081 0.000 2.284 58 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.230 58 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.230 58 G C -0.238 174.701 174.900 0.065 0.000 1.021 58 G CA 0.028 45.167 45.100 0.065 0.000 0.619 58 G HN 0.601 nan 8.290 nan 0.000 0.510 59 K N 1.965 122.416 120.400 0.085 0.000 2.258 59 K HA 0.457 4.777 4.320 -0.001 0.000 0.264 59 K C 1.023 177.652 176.600 0.048 0.000 1.007 59 K CA 0.573 56.903 56.287 0.071 0.000 0.941 59 K CB 0.636 33.185 32.500 0.081 0.000 0.966 59 K HN 0.472 nan 8.250 nan 0.000 0.480 60 T N -1.005 113.568 114.554 0.031 0.000 2.874 60 T HA 0.114 4.464 4.350 -0.001 0.000 0.281 60 T C 1.082 175.780 174.700 -0.003 0.000 0.994 60 T CA -0.865 61.240 62.100 0.009 0.000 1.015 60 T CB 0.760 69.629 68.868 0.000 0.000 1.028 60 T HN 0.403 nan 8.240 nan 0.000 0.523 61 L N 0.849 122.040 121.223 -0.053 0.000 2.201 61 L HA 0.148 4.488 4.340 -0.001 0.000 0.212 61 L C 2.193 179.019 176.870 -0.073 0.000 1.105 61 L CA 1.253 56.028 54.840 -0.108 0.000 0.775 61 L CB -0.995 40.877 42.059 -0.311 0.000 0.913 61 L HN 0.814 nan 8.230 nan 0.000 0.440 62 I N -0.789 119.750 120.570 -0.051 0.000 2.202 62 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 62 I C 2.255 178.417 176.117 0.076 0.000 1.091 62 I CA 1.273 62.573 61.300 -0.000 0.000 1.368 62 I CB -0.339 37.651 38.000 -0.017 0.000 1.058 62 I HN 0.288 nan 8.210 nan 0.000 0.410 63 E N 0.886 121.118 120.200 0.053 0.000 2.085 63 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 63 E C 2.337 178.997 176.600 0.099 0.000 0.994 63 E CA 1.150 57.586 56.400 0.061 0.000 0.801 63 E CB -0.127 29.605 29.700 0.054 0.000 0.743 63 E HN 0.456 nan 8.360 nan 0.000 0.453 64 L N 0.289 121.590 121.223 0.129 0.000 2.017 64 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 64 L C 2.461 179.544 176.870 0.355 0.000 1.073 64 L CA 1.136 56.103 54.840 0.213 0.000 0.745 64 L CB -0.459 41.731 42.059 0.218 0.000 0.894 64 L HN 0.478 nan 8.230 nan 0.000 0.432 65 W N 1.500 122.819 121.300 0.032 0.000 2.358 65 W HA -0.201 4.459 4.660 -0.001 0.000 0.303 65 W C 2.056 178.552 176.519 -0.038 0.000 1.208 65 W CA 1.687 58.959 57.345 -0.122 0.000 1.274 65 W CB 0.040 29.342 29.460 -0.263 0.000 1.138 65 W HN 0.263 nan 8.180 nan 0.000 0.515 66 E N -0.253 120.020 120.200 0.121 0.000 2.170 66 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 66 E C 1.728 178.255 176.600 -0.122 0.000 0.981 66 E CA 1.050 57.445 56.400 -0.008 0.000 0.830 66 E CB -0.139 29.596 29.700 0.059 0.000 0.775 66 E HN 0.436 nan 8.360 nan 0.000 0.470 67 E N -0.304 119.793 120.200 -0.173 0.000 2.431 67 E HA 0.051 4.401 4.350 -0.001 0.000 0.200 67 E C 0.252 176.420 176.600 -0.721 0.000 0.995 67 E CA 0.241 56.388 56.400 -0.422 0.000 0.915 67 E CB 0.554 29.958 29.700 -0.494 0.000 0.930 67 E HN 0.251 nan 8.360 nan 0.000 0.496 68 H N -0.027 118.999 119.070 -0.073 0.000 2.716 68 H HA 0.246 4.802 4.556 -0.001 0.000 0.230 68 H C 0.675 175.994 175.328 -0.016 0.000 1.401 68 H CA -0.187 55.813 56.048 -0.080 0.000 1.168 68 H CB 0.594 30.220 29.762 -0.227 0.000 1.935 68 H HN -0.088 nan 8.280 nan 0.000 0.538 69 R N 1.752 122.243 120.500 -0.015 0.000 2.200 69 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 69 R C 1.917 178.240 176.300 0.038 0.000 1.127 69 R CA 1.242 57.317 56.100 -0.041 0.000 0.989 69 R CB 0.180 30.306 30.300 -0.290 0.000 0.869 69 R HN 0.465 nan 8.270 nan 0.000 0.459 70 E N -0.354 119.859 120.200 0.022 0.000 2.160 70 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 70 E C 1.821 178.410 176.600 -0.019 0.000 0.991 70 E CA 1.286 57.698 56.400 0.020 0.000 0.810 70 E CB -0.706 29.017 29.700 0.039 0.000 0.742 70 E HN 0.238 nan 8.360 nan 0.000 0.466 71 V N 0.496 120.341 119.914 -0.115 0.000 2.469 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.251 71 V C 1.484 177.267 176.094 -0.517 0.000 1.064 71 V CA 1.570 63.645 62.300 -0.376 0.000 1.066 71 V CB -0.639 30.782 31.823 -0.670 0.000 0.667 71 V HN 0.140 nan 8.190 nan 0.000 0.461 72 F N 0.164 120.124 119.950 0.016 0.000 2.668 72 F HA 0.500 5.027 4.527 -0.000 0.000 0.297 72 F C 1.653 177.594 175.800 0.234 0.000 1.124 72 F CA 0.365 58.420 58.000 0.092 0.000 1.353 72 F CB -0.310 38.627 39.000 -0.105 0.000 0.992 72 F HN 0.180 nan 8.300 nan 0.000 0.524 73 G N 0.259 109.189 108.800 0.216 0.000 2.179 73 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.257 73 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.257 73 G C 1.262 176.234 174.900 0.120 0.000 1.010 73 G CA 0.276 45.476 45.100 0.168 0.000 0.736 73 G HN 1.191 nan 8.290 nan 0.000 0.513 74 G N -2.147 106.698 108.800 0.075 0.000 2.203 74 G HA2 0.036 3.995 3.960 -0.001 0.000 0.263 74 G HA3 0.036 3.995 3.960 -0.001 0.000 0.263 74 G C 0.988 175.887 174.900 -0.002 0.000 1.012 74 G CA 1.236 46.335 45.100 -0.001 0.000 0.749 74 G HN 2.304 nan 8.290 nan 0.000 0.512 75 V N -2.624 117.325 119.914 0.059 0.000 2.963 75 V HA 0.670 4.790 4.120 -0.001 0.000 0.306 75 V C 0.753 176.871 176.094 0.039 0.000 1.077 75 V CA -0.673 61.694 62.300 0.111 0.000 1.124 75 V CB 1.294 33.292 31.823 0.292 0.000 0.987 75 V HN 0.311 nan 8.190 nan 0.000 0.487 76 E N 1.421 121.683 120.200 0.103 0.000 2.374 76 E HA 0.645 4.995 4.350 -0.001 0.000 0.260 76 E C 0.260 177.011 176.600 0.250 0.000 1.101 76 E CA 1.116 57.583 56.400 0.111 0.000 0.907 76 E CB 1.146 30.897 29.700 0.085 0.000 1.014 76 E HN 1.510 nan 8.360 nan 0.000 0.427 77 G N 2.112 111.063 108.800 0.251 0.000 2.351 77 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.472 77 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.472 77 G C -0.338 174.802 174.900 0.401 0.000 1.570 77 G CA -0.494 44.797 45.100 0.319 0.000 0.921 77 G HN 0.460 nan 8.290 nan 0.000 0.674 78 D N 0.024 120.566 120.400 0.237 0.000 2.219 78 D HA -0.014 4.626 4.640 -0.001 0.000 0.205 78 D C 1.478 177.935 176.300 0.260 0.000 0.970 78 D CA 1.490 55.622 54.000 0.219 0.000 0.851 78 D CB 0.243 41.100 40.800 0.095 0.000 0.943 78 D HN 0.789 nan 8.370 nan 0.000 0.488 79 R N -0.821 119.704 120.500 0.042 0.000 2.740 79 R HA 0.308 4.648 4.340 -0.001 0.000 0.273 79 R C -0.687 174.877 176.300 -1.227 0.000 0.998 79 R CA -0.885 54.948 56.100 -0.444 0.000 0.900 79 R CB 0.769 30.906 30.300 -0.272 0.000 1.223 79 R HN -0.194 nan 8.270 nan 0.000 0.466 80 F N 4.392 123.112 119.950 -2.051 0.000 2.623 80 F HA 0.062 4.589 4.527 -0.000 0.000 0.383 80 F C -1.444 173.784 175.800 -0.953 0.000 1.077 80 F CA -1.316 55.446 58.000 -2.064 0.000 1.268 80 F CB 0.847 39.145 39.000 -1.171 0.000 1.053 80 F HN 0.503 nan 8.300 nan 0.000 0.571 81 P HA -0.049 nan 4.420 nan 0.000 0.227 81 P C -0.116 176.991 177.300 -0.322 0.000 1.161 81 P CA 1.261 64.050 63.100 -0.518 0.000 0.788 81 P CB 0.499 32.013 31.700 -0.310 0.000 0.822 82 L N -0.908 120.064 121.223 -0.419 0.000 2.271 82 L HA 0.626 4.966 4.340 -0.001 0.000 0.265 82 L C -0.452 176.458 176.870 0.067 0.000 1.013 82 L CA -1.362 53.411 54.840 -0.111 0.000 0.820 82 L CB 1.626 43.639 42.059 -0.077 0.000 1.352 82 L HN -0.247 nan 8.230 nan 0.000 0.443 83 L N -0.049 121.146 121.223 -0.046 0.000 2.505 83 L HA 0.564 4.904 4.340 -0.001 0.000 0.266 83 L C -1.149 175.606 176.870 -0.190 0.000 0.954 83 L CA 0.252 55.018 54.840 -0.123 0.000 0.852 83 L CB 2.159 44.057 42.059 -0.268 0.000 1.282 83 L HN 0.480 nan 8.230 nan 0.000 0.403 84 T N 4.228 118.678 114.554 -0.173 0.000 2.807 84 T HA 0.666 5.016 4.350 -0.001 0.000 0.279 84 T C -0.730 173.831 174.700 -0.231 0.000 0.993 84 T CA -0.694 61.297 62.100 -0.182 0.000 0.970 84 T CB 1.448 70.242 68.868 -0.124 0.000 0.950 84 T HN 0.568 nan 8.240 nan 0.000 0.441 85 K N 2.018 122.305 120.400 -0.189 0.000 2.443 85 K HA 0.647 4.966 4.320 -0.001 0.000 0.251 85 K C -1.188 175.379 176.600 -0.055 0.000 0.972 85 K CA -0.900 55.300 56.287 -0.144 0.000 0.833 85 K CB 2.386 34.811 32.500 -0.125 0.000 1.317 85 K HN 0.347 nan 8.250 nan 0.000 0.441 86 L N 3.054 124.263 121.223 -0.022 0.000 2.296 86 L HA 0.489 4.828 4.340 -0.001 0.000 0.286 86 L C -1.034 175.905 176.870 0.116 0.000 1.023 86 L CA -0.815 54.044 54.840 0.031 0.000 0.812 86 L CB 0.911 42.945 42.059 -0.041 0.000 1.223 86 L HN 0.341 nan 8.230 nan 0.000 0.421 87 L N 2.988 124.293 121.223 0.136 0.000 2.333 87 L HA 0.402 4.742 4.340 -0.001 0.000 0.280 87 L C -0.682 176.321 176.870 0.221 0.000 1.004 87 L CA -0.587 54.379 54.840 0.211 0.000 0.820 87 L CB 1.969 44.110 42.059 0.137 0.000 1.247 87 L HN 0.455 nan 8.230 nan 0.000 0.416 88 D N 3.166 123.750 120.400 0.307 0.000 2.485 88 D HA 0.208 4.848 4.640 -0.001 0.000 0.221 88 D C -0.542 175.976 176.300 0.365 0.000 1.112 88 D CA -0.324 53.833 54.000 0.261 0.000 0.911 88 D CB 1.212 42.140 40.800 0.213 0.000 1.019 88 D HN 0.118 nan 8.370 nan 0.000 0.516 89 V N 5.945 125.992 119.914 0.221 0.000 2.222 89 V HA 0.106 4.226 4.120 -0.001 0.000 0.253 89 V C 1.805 177.960 176.094 0.102 0.000 1.210 89 V CA -0.303 62.084 62.300 0.144 0.000 1.079 89 V CB 0.524 32.237 31.823 -0.183 0.000 1.265 89 V HN 0.458 nan 8.190 nan 0.000 0.494 90 K N 2.252 122.766 120.400 0.190 0.000 2.031 90 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 90 K C 0.836 177.467 176.600 0.051 0.000 1.049 90 K CA 0.981 57.327 56.287 0.097 0.000 0.939 90 K CB 0.422 32.979 32.500 0.096 0.000 0.717 90 K HN 0.574 nan 8.250 nan 0.000 0.438 91 E N 0.905 121.164 120.200 0.099 0.000 2.334 91 E HA 0.152 4.502 4.350 -0.001 0.000 0.256 91 E C -0.986 175.572 176.600 -0.070 0.000 0.958 91 E CA -0.682 55.723 56.400 0.008 0.000 0.821 91 E CB 0.768 30.488 29.700 0.033 0.000 1.269 91 E HN 0.139 nan 8.360 nan 0.000 0.413 92 D N 1.420 121.700 120.400 -0.199 0.000 2.443 92 D HA 0.065 4.705 4.640 -0.001 0.000 0.239 92 D C 0.357 176.469 176.300 -0.315 0.000 1.136 92 D CA 0.422 54.243 54.000 -0.298 0.000 0.879 92 D CB 0.633 41.155 40.800 -0.464 0.000 1.195 92 D HN 0.352 nan 8.370 nan 0.000 0.443 93 T N -1.749 112.508 114.554 -0.495 0.000 2.862 93 T HA 0.418 4.768 4.350 -0.001 0.000 0.276 93 T C 0.544 175.094 174.700 -0.251 0.000 0.974 93 T CA -0.954 60.732 62.100 -0.689 0.000 0.966 93 T CB 0.969 69.230 68.868 -1.011 0.000 1.072 93 T HN 0.300 nan 8.240 nan 0.000 0.538 94 S N 0.177 115.763 115.700 -0.189 0.000 2.584 94 S HA 0.334 4.804 4.470 -0.001 0.000 0.270 94 S C 0.180 174.626 174.600 -0.256 0.000 1.346 94 S CA -0.939 57.152 58.200 -0.182 0.000 1.018 94 S CB -0.434 62.696 63.200 -0.117 0.000 0.899 94 S HN 0.644 nan 8.310 nan 0.000 0.542 95 I N 2.817 123.188 120.570 -0.332 0.000 2.371 95 I HA 0.367 4.537 4.170 -0.001 0.000 0.290 95 I C 0.505 176.446 176.117 -0.293 0.000 1.028 95 I CA -0.258 60.844 61.300 -0.331 0.000 1.345 95 I CB 0.445 38.194 38.000 -0.419 0.000 1.407 95 I HN 0.825 nan 8.210 nan 0.000 0.501 96 K N 5.195 125.362 120.400 -0.390 0.000 2.507 96 K HA 0.803 5.123 4.320 -0.001 0.000 0.284 96 K C -1.765 174.561 176.600 -0.458 0.000 1.038 96 K CA -0.865 55.198 56.287 -0.373 0.000 0.903 96 K CB 2.567 34.826 32.500 -0.402 0.000 1.531 96 K HN 0.291 nan 8.250 nan 0.000 0.430 97 V N 0.771 120.496 119.914 -0.316 0.000 2.888 97 V HA 0.452 4.571 4.120 -0.001 0.000 0.309 97 V C -1.789 174.129 176.094 -0.293 0.000 1.114 97 V CA -0.505 61.673 62.300 -0.202 0.000 0.940 97 V CB 2.000 33.807 31.823 -0.026 0.000 1.021 97 V HN 0.843 nan 8.190 nan 0.000 0.426 98 H N 6.034 125.095 119.070 -0.016 0.000 2.457 98 H HA 0.549 5.104 4.556 -0.001 0.000 0.335 98 H C -2.565 172.680 175.328 -0.139 0.000 1.115 98 H CA -1.859 54.094 56.048 -0.158 0.000 1.219 98 H CB 2.203 31.887 29.762 -0.129 0.000 1.471 98 H HN 0.557 nan 8.280 nan 0.000 0.491 99 P HA 0.005 nan 4.420 nan 0.000 0.276 99 P C -0.231 177.095 177.300 0.043 0.000 1.252 99 P CA -0.445 62.688 63.100 0.055 0.000 0.802 99 P CB 1.334 33.177 31.700 0.237 0.000 1.035 100 D N -0.025 120.433 120.400 0.098 0.000 2.451 100 D HA 0.044 4.684 4.640 -0.001 0.000 0.259 100 D C 0.606 176.969 176.300 0.105 0.000 1.201 100 D CA -0.202 53.840 54.000 0.069 0.000 1.028 100 D CB -0.179 40.691 40.800 0.118 0.000 1.095 100 D HN 0.141 nan 8.370 nan 0.000 0.539 101 D N -1.113 119.345 120.400 0.097 0.000 2.149 101 D HA -0.197 4.443 4.640 -0.001 0.000 0.198 101 D C 1.573 177.958 176.300 0.142 0.000 0.990 101 D CA 1.195 55.258 54.000 0.105 0.000 0.839 101 D CB -0.531 40.351 40.800 0.137 0.000 0.948 101 D HN 0.500 nan 8.370 nan 0.000 0.460 102 Y N 0.110 120.468 120.300 0.097 0.000 2.114 102 Y HA -0.281 4.268 4.550 -0.001 0.000 0.284 102 Y C 2.328 178.293 175.900 0.109 0.000 1.143 102 Y CA 1.450 59.605 58.100 0.092 0.000 1.135 102 Y CB -0.765 37.755 38.460 0.101 0.000 0.980 102 Y HN -0.025 nan 8.280 nan 0.000 0.499 103 Y N 0.298 120.578 120.300 -0.032 0.000 2.224 103 Y HA -0.163 4.387 4.550 -0.001 0.000 0.289 103 Y C 2.497 178.354 175.900 -0.072 0.000 1.146 103 Y CA 1.644 59.685 58.100 -0.097 0.000 1.182 103 Y CB -0.709 37.815 38.460 0.106 0.000 0.983 103 Y HN 0.225 nan 8.280 nan 0.000 0.524 104 A N -0.227 122.670 122.820 0.129 0.000 1.877 104 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 104 A C 2.471 180.021 177.584 -0.056 0.000 1.186 104 A CA 1.706 53.779 52.037 0.061 0.000 0.620 104 A CB -1.636 17.386 19.000 0.037 0.000 0.822 104 A HN 0.549 nan 8.150 nan 0.000 0.443 105 G N -0.631 108.113 108.800 -0.092 0.000 2.418 105 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 105 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 105 G C 1.418 176.204 174.900 -0.190 0.000 1.158 105 G CA 0.979 46.012 45.100 -0.111 0.000 0.771 105 G HN 0.459 nan 8.290 nan 0.000 0.545 106 E N 0.906 120.893 120.200 -0.356 0.000 2.106 106 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 106 E C 2.007 178.405 176.600 -0.336 0.000 0.984 106 E CA 0.697 56.853 56.400 -0.406 0.000 0.806 106 E CB -0.167 29.125 29.700 -0.681 0.000 0.750 106 E HN 0.472 nan 8.360 nan 0.000 0.458 107 N N 0.359 118.832 118.700 -0.379 0.000 2.250 107 N HA -0.015 4.725 4.740 -0.001 0.000 0.190 107 N C 0.133 175.595 175.510 -0.081 0.000 1.116 107 N CA 0.213 53.098 53.050 -0.275 0.000 0.881 107 N CB 0.743 38.951 38.487 -0.465 0.000 1.006 107 N HN 0.008 nan 8.380 nan 0.000 0.491 108 E N 1.242 121.413 120.200 -0.048 0.000 2.989 108 E HA 0.096 4.445 4.350 -0.001 0.000 0.207 108 E C -0.518 176.078 176.600 -0.008 0.000 0.989 108 E CA -0.161 56.248 56.400 0.015 0.000 1.186 108 E CB 0.177 29.909 29.700 0.054 0.000 1.141 108 E HN 0.040 nan 8.360 nan 0.000 0.454 109 E N 0.201 120.381 120.200 -0.034 0.000 2.228 109 E HA -0.250 4.100 4.350 -0.001 0.000 0.213 109 E C 0.837 177.420 176.600 -0.028 0.000 1.282 109 E CA 1.046 57.428 56.400 -0.030 0.000 0.707 109 E CB -1.854 27.838 29.700 -0.012 0.000 1.150 109 E HN 0.674 nan 8.360 nan 0.000 0.362 110 G N 0.052 108.829 108.800 -0.039 0.000 2.179 110 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.260 110 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.260 110 G C 0.201 175.086 174.900 -0.025 0.000 0.977 110 G CA 0.649 45.731 45.100 -0.030 0.000 0.641 110 G HN 0.432 nan 8.290 nan 0.000 0.533 111 E N 0.404 120.592 120.200 -0.020 0.000 2.415 111 E HA 0.489 4.839 4.350 -0.001 0.000 0.262 111 E C 1.199 177.788 176.600 -0.018 0.000 1.038 111 E CA -0.354 56.038 56.400 -0.012 0.000 0.921 111 E CB 0.199 29.907 29.700 0.012 0.000 0.950 111 E HN 0.384 nan 8.360 nan 0.000 0.438 112 L N 2.577 123.783 121.223 -0.027 0.000 2.472 112 L HA 0.334 4.673 4.340 -0.001 0.000 0.260 112 L C 1.232 178.069 176.870 -0.056 0.000 1.209 112 L CA -0.056 54.764 54.840 -0.034 0.000 0.817 112 L CB 0.470 42.499 42.059 -0.050 0.000 1.106 112 L HN 0.697 nan 8.230 nan 0.000 0.479 113 G N 0.164 108.923 108.800 -0.069 0.000 2.588 113 G HA2 0.221 4.180 3.960 -0.001 0.000 0.278 113 G HA3 0.221 4.180 3.960 -0.001 0.000 0.278 113 G C -0.390 174.389 174.900 -0.203 0.000 1.307 113 G CA -0.254 44.783 45.100 -0.105 0.000 1.016 113 G HN 0.628 nan 8.290 nan 0.000 0.503 114 K N 0.035 120.288 120.400 -0.245 0.000 3.029 114 K HA 0.274 4.594 4.320 -0.001 0.000 0.169 114 K C -0.230 176.149 176.600 -0.368 0.000 1.090 114 K CA -0.253 55.819 56.287 -0.358 0.000 0.883 114 K CB 0.329 32.494 32.500 -0.558 0.000 1.080 114 K HN 0.422 nan 8.250 nan 0.000 0.613 115 T N 1.921 116.226 114.554 -0.415 0.000 2.919 115 T HA 0.120 4.470 4.350 -0.001 0.000 0.302 115 T C -0.286 174.276 174.700 -0.229 0.000 1.031 115 T CA 0.085 61.939 62.100 -0.411 0.000 1.127 115 T CB 0.744 69.244 68.868 -0.613 0.000 0.952 115 T HN 0.638 nan 8.240 nan 0.000 0.540 116 E N 0.124 120.148 120.200 -0.293 0.000 2.456 116 E HA 0.672 5.021 4.350 -0.001 0.000 0.278 116 E C -1.350 175.010 176.600 -0.400 0.000 1.034 116 E CA -1.170 55.075 56.400 -0.258 0.000 0.846 116 E CB 1.107 30.576 29.700 -0.386 0.000 1.460 116 E HN 0.750 nan 8.360 nan 0.000 0.463 117 C N -1.701 117.311 119.300 -0.480 0.000 3.239 117 C HA 0.826 5.285 4.460 -0.001 0.000 0.317 117 C C -1.659 173.018 174.990 -0.523 0.000 1.310 117 C CA -0.632 58.030 59.018 -0.594 0.000 1.371 117 C CB 0.940 28.561 27.740 -0.197 0.000 1.714 117 C HN 0.751 nan 8.230 nan 0.000 0.473 118 W N 1.349 122.336 121.300 -0.522 0.000 2.739 118 W HA 0.515 5.174 4.660 -0.001 0.000 0.331 118 W C -0.977 175.310 176.519 -0.387 0.000 1.049 118 W CA -0.880 56.265 57.345 -0.333 0.000 1.234 118 W CB 1.254 30.610 29.460 -0.173 0.000 1.404 118 W HN 0.913 nan 8.180 nan 0.000 0.477 119 Y N 4.404 124.689 120.300 -0.025 0.000 2.328 119 Y HA 0.466 5.016 4.550 -0.001 0.000 0.337 119 Y C -0.221 175.706 175.900 0.045 0.000 0.966 119 Y CA -1.108 56.965 58.100 -0.044 0.000 1.136 119 Y CB 0.788 39.231 38.460 -0.029 0.000 1.170 119 Y HN 0.183 nan 8.280 nan 0.000 0.470 120 I N 8.839 129.024 120.570 -0.642 0.000 2.347 120 I HA 0.041 4.210 4.170 -0.001 0.000 0.294 120 I C 1.096 176.847 176.117 -0.611 0.000 1.090 120 I CA 0.347 61.388 61.300 -0.432 0.000 1.314 120 I CB 0.185 38.056 38.000 -0.215 0.000 1.423 120 I HN 0.861 nan 8.210 nan 0.000 0.503 121 I N 3.533 123.970 120.570 -0.222 0.000 2.233 121 I HA -0.122 4.048 4.170 -0.001 0.000 0.243 121 I C 0.720 176.849 176.117 0.021 0.000 1.093 121 I CA 1.451 62.775 61.300 0.040 0.000 1.380 121 I CB 0.067 38.224 38.000 0.262 0.000 1.067 121 I HN 0.567 nan 8.210 nan 0.000 0.413 122 D N -1.312 119.091 120.400 0.006 0.000 2.622 122 D HA 0.467 5.107 4.640 -0.001 0.000 0.255 122 D C -1.624 174.669 176.300 -0.013 0.000 1.246 122 D CA -0.376 53.629 54.000 0.009 0.000 0.795 122 D CB 2.309 43.132 40.800 0.038 0.000 1.369 122 D HN 0.259 nan 8.370 nan 0.000 0.425 123 C N 0.192 119.484 119.300 -0.013 0.000 3.253 123 C HA 0.714 5.173 4.460 -0.001 0.000 0.342 123 C C -0.876 174.103 174.990 -0.017 0.000 1.306 123 C CA -1.132 57.871 59.018 -0.026 0.000 1.207 123 C CB 0.336 28.048 27.740 -0.047 0.000 1.479 123 C HN 0.778 nan 8.230 nan 0.000 0.469 124 K N 1.269 121.655 120.400 -0.022 0.000 2.219 124 K HA 0.294 4.614 4.320 -0.001 0.000 0.258 124 K C 1.140 177.732 176.600 -0.014 0.000 1.008 124 K CA 0.146 56.423 56.287 -0.017 0.000 0.928 124 K CB 0.851 33.338 32.500 -0.021 0.000 0.983 124 K HN 0.821 nan 8.250 nan 0.000 0.484 125 E N 1.934 122.130 120.200 -0.008 0.000 2.086 125 E HA -0.279 4.070 4.350 -0.001 0.000 0.200 125 E C 0.488 177.085 176.600 -0.006 0.000 1.012 125 E CA 2.220 58.618 56.400 -0.003 0.000 0.812 125 E CB -0.213 29.487 29.700 -0.000 0.000 0.743 125 E HN 0.865 nan 8.360 nan 0.000 0.453 126 N N 0.042 118.734 118.700 -0.012 0.000 2.320 126 N HA 0.198 4.937 4.740 -0.001 0.000 0.237 126 N C -0.342 175.152 175.510 -0.027 0.000 1.129 126 N CA 0.343 53.385 53.050 -0.014 0.000 0.854 126 N CB 0.199 38.678 38.487 -0.013 0.000 1.083 126 N HN 0.170 nan 8.380 nan 0.000 0.504 127 A N 0.239 123.039 122.820 -0.034 0.000 2.483 127 A HA 0.386 4.706 4.320 -0.001 0.000 0.238 127 A C 0.098 177.646 177.584 -0.061 0.000 1.070 127 A CA 0.037 52.040 52.037 -0.056 0.000 0.770 127 A CB 0.301 19.262 19.000 -0.064 0.000 1.008 127 A HN 0.517 nan 8.150 nan 0.000 0.497 128 E N -0.418 119.729 120.200 -0.088 0.000 2.456 128 E HA 0.688 5.038 4.350 -0.001 0.000 0.276 128 E C -0.960 175.553 176.600 -0.145 0.000 0.981 128 E CA -0.647 55.697 56.400 -0.094 0.000 0.814 128 E CB 2.051 31.714 29.700 -0.061 0.000 1.382 128 E HN 0.746 nan 8.360 nan 0.000 0.459 129 I N -2.204 118.279 120.570 -0.145 0.000 2.969 129 I HA 0.580 4.750 4.170 -0.001 0.000 0.307 129 I C -1.128 174.967 176.117 -0.036 0.000 1.149 129 I CA -1.167 60.045 61.300 -0.146 0.000 1.008 129 I CB 1.746 39.620 38.000 -0.209 0.000 1.232 129 I HN 0.408 nan 8.210 nan 0.000 0.435 130 I N 3.777 124.362 120.570 0.025 0.000 2.336 130 I HA 0.365 4.534 4.170 -0.001 0.000 0.292 130 I C -1.431 174.800 176.117 0.190 0.000 0.991 130 I CA -0.514 60.829 61.300 0.073 0.000 1.227 130 I CB 1.355 39.372 38.000 0.028 0.000 1.366 130 I HN 0.555 nan 8.210 nan 0.000 0.466 131 Y N 6.089 126.388 120.300 -0.002 0.000 2.301 131 Y HA 0.568 5.117 4.550 -0.000 0.000 0.325 131 Y C 0.151 175.927 175.900 -0.207 0.000 1.103 131 Y CA -0.070 58.015 58.100 -0.025 0.000 1.182 131 Y CB 1.226 39.675 38.460 -0.017 0.000 1.139 131 Y HN 0.797 nan 8.280 nan 0.000 0.443 132 G N 4.226 112.741 108.800 -0.475 0.000 2.710 132 G HA2 0.084 4.043 3.960 -0.001 0.000 0.668 132 G HA3 0.084 4.043 3.960 -0.001 0.000 0.668 132 G C -1.431 173.306 174.900 -0.271 0.000 1.320 132 G CA -0.239 44.311 45.100 -0.916 0.000 0.860 132 G HN 1.427 nan 8.290 nan 0.000 0.538 133 H N -3.410 115.529 119.070 -0.217 0.000 2.933 133 H HA 0.710 5.266 4.556 -0.001 0.000 0.310 133 H C 0.788 176.143 175.328 0.046 0.000 1.351 133 H CA 0.309 56.342 56.048 -0.026 0.000 1.137 133 H CB 1.065 30.834 29.762 0.011 0.000 1.853 133 H HN 1.216 nan 8.280 nan 0.000 0.539 134 T N -2.295 112.346 114.554 0.145 0.000 3.069 134 T HA 0.460 4.809 4.350 -0.001 0.000 0.252 134 T C 0.962 175.758 174.700 0.161 0.000 1.053 134 T CA 0.190 62.344 62.100 0.090 0.000 0.964 134 T CB -0.312 68.602 68.868 0.077 0.000 1.005 134 T HN 0.770 nan 8.240 nan 0.000 0.532 135 A N 1.743 124.801 122.820 0.396 0.000 2.511 135 A HA 0.407 4.727 4.320 -0.001 0.000 0.242 135 A C 1.244 178.956 177.584 0.214 0.000 1.069 135 A CA -0.425 51.775 52.037 0.272 0.000 0.763 135 A CB 0.155 19.283 19.000 0.212 0.000 1.001 135 A HN 0.526 nan 8.150 nan 0.000 0.498 136 R N 0.804 121.373 120.500 0.114 0.000 2.290 136 R HA 0.118 4.458 4.340 -0.001 0.000 0.197 136 R C 0.226 176.568 176.300 0.071 0.000 0.913 136 R CA 0.915 57.064 56.100 0.081 0.000 1.040 136 R CB 0.150 30.479 30.300 0.048 0.000 0.992 136 R HN 0.836 nan 8.270 nan 0.000 0.500 137 S N -1.262 114.479 115.700 0.067 0.000 2.579 137 S HA 0.318 4.788 4.470 -0.001 0.000 0.272 137 S C 0.154 174.772 174.600 0.030 0.000 1.141 137 S CA -1.074 57.152 58.200 0.043 0.000 0.843 137 S CB 2.322 65.534 63.200 0.021 0.000 1.122 137 S HN -0.117 nan 8.310 nan 0.000 0.468 138 K N 0.523 120.930 120.400 0.012 0.000 2.211 138 K HA -0.040 4.279 4.320 -0.001 0.000 0.203 138 K C 1.569 178.150 176.600 -0.031 0.000 1.050 138 K CA 1.621 57.900 56.287 -0.014 0.000 0.945 138 K CB -0.579 31.907 32.500 -0.024 0.000 0.732 138 K HN 0.702 nan 8.250 nan 0.000 0.451 139 T N 1.171 115.710 114.554 -0.025 0.000 2.821 139 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 139 T C 1.776 176.459 174.700 -0.028 0.000 1.046 139 T CA 1.221 63.301 62.100 -0.034 0.000 1.139 139 T CB -0.025 68.826 68.868 -0.027 0.000 0.871 139 T HN 0.382 nan 8.240 nan 0.000 0.454 140 E N 0.450 120.642 120.200 -0.013 0.000 2.072 140 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 140 E C 2.145 178.735 176.600 -0.018 0.000 0.985 140 E CA 0.721 57.115 56.400 -0.010 0.000 0.801 140 E CB -0.167 29.540 29.700 0.012 0.000 0.750 140 E HN 0.273 nan 8.360 nan 0.000 0.452 141 L N 0.416 121.628 121.223 -0.019 0.000 2.012 141 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 141 L C 2.270 179.139 176.870 -0.002 0.000 1.073 141 L CA 1.459 56.272 54.840 -0.045 0.000 0.748 141 L CB -0.558 41.444 42.059 -0.096 0.000 0.891 141 L HN 0.049 nan 8.230 nan 0.000 0.431 142 V N -0.572 119.345 119.914 0.005 0.000 2.287 142 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 142 V C 1.605 177.735 176.094 0.060 0.000 1.053 142 V CA 1.735 64.063 62.300 0.046 0.000 1.027 142 V CB -1.029 30.735 31.823 -0.097 0.000 0.646 142 V HN 0.539 nan 8.190 nan 0.000 0.447 146 N N 1.530 120.134 118.700 -0.159 0.000 2.223 146 N HA -0.087 4.653 4.740 -0.001 0.000 0.185 146 N C 1.612 177.008 175.510 -0.191 0.000 1.016 146 N CA 2.015 55.009 53.050 -0.094 0.000 0.863 146 N CB -0.056 38.451 38.487 0.032 0.000 0.983 146 N HN 0.486 nan 8.380 nan 0.000 0.429 147 S N -1.005 114.539 115.700 -0.261 0.000 2.597 147 S HA 0.253 4.723 4.470 -0.001 0.000 0.224 147 S C 1.238 175.598 174.600 -0.399 0.000 0.955 147 S CA 0.206 58.254 58.200 -0.253 0.000 0.933 147 S CB -0.084 63.000 63.200 -0.194 0.000 0.788 147 S HN 0.333 nan 8.310 nan 0.000 0.488 148 G N 2.153 110.558 108.800 -0.658 0.000 2.321 148 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.287 148 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.287 148 G C -0.025 174.199 174.900 -1.126 0.000 1.018 148 G CA 0.414 44.847 45.100 -1.112 0.000 0.855 148 G HN 0.641 nan 8.290 nan 0.000 0.507 149 D N -0.417 119.479 120.400 -0.840 0.000 2.767 149 D HA 0.201 4.840 4.640 -0.001 0.000 0.231 149 D C 1.379 177.418 176.300 -0.435 0.000 1.105 149 D CA -0.772 52.941 54.000 -0.477 0.000 1.024 149 D CB -0.639 39.985 40.800 -0.293 0.000 1.123 149 D HN 0.595 nan 8.370 nan 0.000 0.470 150 W N 0.426 121.652 121.300 -0.125 0.000 2.392 150 W HA -0.090 4.570 4.660 -0.000 0.000 0.279 150 W C 2.152 178.650 176.519 -0.035 0.000 1.225 150 W CA -0.058 57.228 57.345 -0.098 0.000 1.233 150 W CB 0.114 29.504 29.460 -0.116 0.000 1.122 150 W HN 0.224 nan 8.180 nan 0.000 0.561 151 E N 0.377 120.659 120.200 0.137 0.000 2.072 151 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 151 E C 2.404 179.040 176.600 0.061 0.000 0.985 151 E CA 1.854 58.312 56.400 0.097 0.000 0.801 151 E CB -0.812 28.925 29.700 0.062 0.000 0.750 151 E HN 0.126 nan 8.360 nan 0.000 0.452 152 G N -0.223 108.588 108.800 0.019 0.000 2.494 152 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 152 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 152 G C 1.414 176.334 174.900 0.034 0.000 1.140 152 G CA 0.562 45.670 45.100 0.014 0.000 0.801 152 G HN 0.298 nan 8.290 nan 0.000 0.536 153 L N 0.463 121.708 121.223 0.037 0.000 2.071 153 L HA 0.410 4.750 4.340 -0.001 0.000 0.201 153 L C 1.200 178.158 176.870 0.147 0.000 1.076 153 L CA 0.657 55.545 54.840 0.081 0.000 0.755 153 L CB -0.462 41.619 42.059 0.036 0.000 0.915 153 L HN 0.007 nan 8.230 nan 0.000 0.445 154 L N 1.107 122.433 121.223 0.172 0.000 2.439 154 L HA 0.177 4.517 4.340 -0.001 0.000 0.269 154 L C 0.166 177.097 176.870 0.102 0.000 1.179 154 L CA 0.015 54.948 54.840 0.154 0.000 0.828 154 L CB 0.144 42.303 42.059 0.167 0.000 1.106 154 L HN 0.157 nan 8.230 nan 0.000 0.467 155 R N 2.346 122.889 120.500 0.073 0.000 2.514 155 R HA 0.601 4.940 4.340 -0.001 0.000 0.301 155 R C -0.856 175.484 176.300 0.067 0.000 0.962 155 R CA -0.797 55.338 56.100 0.059 0.000 0.882 155 R CB 1.887 32.207 30.300 0.033 0.000 1.143 155 R HN 0.566 nan 8.270 nan 0.000 0.452 156 R N 2.330 122.865 120.500 0.059 0.000 2.740 156 R HA 0.571 4.911 4.340 -0.001 0.000 0.282 156 R C -0.601 175.715 176.300 0.027 0.000 0.969 156 R CA -0.716 55.408 56.100 0.041 0.000 0.918 156 R CB 1.905 32.224 30.300 0.031 0.000 1.175 156 R HN 0.429 nan 8.270 nan 0.000 0.464 157 I N 1.680 122.243 120.570 -0.011 0.000 2.498 157 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 157 I C -0.315 175.776 176.117 -0.043 0.000 1.032 157 I CA -1.156 60.127 61.300 -0.028 0.000 1.073 157 I CB 1.989 39.931 38.000 -0.097 0.000 1.251 157 I HN 0.179 nan 8.210 nan 0.000 0.426 158 K N 7.279 127.681 120.400 0.004 0.000 2.297 158 K HA 0.475 4.794 4.320 -0.001 0.000 0.286 158 K C -0.682 175.941 176.600 0.038 0.000 1.053 158 K CA -0.182 56.110 56.287 0.008 0.000 0.940 158 K CB 0.735 33.249 32.500 0.024 0.000 1.019 158 K HN 0.654 nan 8.250 nan 0.000 0.475 159 I N 0.331 120.911 120.570 0.018 0.000 2.910 159 I HA 0.618 4.788 4.170 -0.001 0.000 0.310 159 I C -0.457 175.690 176.117 0.050 0.000 1.043 159 I CA -0.908 60.437 61.300 0.074 0.000 1.053 159 I CB 2.029 40.051 38.000 0.037 0.000 1.242 159 I HN 0.497 nan 8.210 nan 0.000 0.452 160 K N 1.895 122.334 120.400 0.065 0.000 2.533 160 K HA 0.675 4.995 4.320 -0.001 0.000 0.272 160 K C -3.210 173.393 176.600 0.006 0.000 0.985 160 K CA -1.913 54.393 56.287 0.031 0.000 0.876 160 K CB 1.548 34.072 32.500 0.041 0.000 1.452 160 K HN 0.241 nan 8.250 nan 0.000 0.439 161 P HA 0.036 nan 4.420 nan 0.000 0.266 161 P C 0.481 177.765 177.300 -0.027 0.000 1.195 161 P CA 1.415 64.493 63.100 -0.036 0.000 0.768 161 P CB 0.621 32.326 31.700 0.009 0.000 0.838 162 G N 1.564 110.278 108.800 -0.143 0.000 2.234 162 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.235 162 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.235 162 G C 0.076 174.981 174.900 0.010 0.000 0.997 162 G CA -0.273 44.840 45.100 0.020 0.000 0.623 162 G HN 0.500 nan 8.290 nan 0.000 0.514 163 D N -0.199 120.144 120.400 -0.095 0.000 2.382 163 D HA 0.548 5.188 4.640 -0.001 0.000 0.240 163 D C -0.258 175.940 176.300 -0.171 0.000 1.146 163 D CA 0.355 54.299 54.000 -0.093 0.000 0.897 163 D CB 0.735 41.533 40.800 -0.002 0.000 1.197 163 D HN 0.197 nan 8.370 nan 0.000 0.432 164 F N 1.776 121.445 119.950 -0.468 0.000 2.547 164 F HA 0.402 4.928 4.527 -0.001 0.000 0.316 164 F C -1.619 173.795 175.800 -0.644 0.000 1.121 164 F CA -0.717 57.009 58.000 -0.456 0.000 0.911 164 F CB 1.008 39.696 39.000 -0.520 0.000 1.179 164 F HN 0.174 nan 8.300 nan 0.000 0.443 165 Y N 5.583 125.520 120.300 -0.605 0.000 2.391 165 Y HA 0.356 4.906 4.550 -0.001 0.000 0.341 165 Y C -1.296 174.245 175.900 -0.598 0.000 0.965 165 Y CA -1.022 56.841 58.100 -0.395 0.000 1.067 165 Y CB 1.475 39.828 38.460 -0.179 0.000 1.199 165 Y HN 0.563 nan 8.280 nan 0.000 0.450 166 Y N 2.915 123.083 120.300 -0.220 0.000 2.320 166 Y HA 0.617 5.167 4.550 -0.001 0.000 0.334 166 Y C -0.815 175.049 175.900 -0.061 0.000 1.055 166 Y CA -1.120 56.910 58.100 -0.117 0.000 1.143 166 Y CB 1.091 39.618 38.460 0.112 0.000 1.193 166 Y HN 0.364 nan 8.280 nan 0.000 0.477 167 V N 8.808 128.318 119.914 -0.672 0.000 2.276 167 V HA 0.307 4.427 4.120 -0.001 0.000 0.268 167 V C -2.413 173.296 176.094 -0.642 0.000 1.032 167 V CA -1.995 59.939 62.300 -0.611 0.000 0.810 167 V CB 0.544 31.777 31.823 -0.984 0.000 1.060 167 V HN 0.719 nan 8.190 nan 0.000 0.446 168 P HA 0.099 nan 4.420 nan 0.000 0.267 168 P C 0.431 177.595 177.300 -0.227 0.000 1.200 168 P CA 0.280 63.199 63.100 -0.303 0.000 0.772 168 P CB 0.448 32.121 31.700 -0.045 0.000 0.855 169 S N 1.486 117.073 115.700 -0.189 0.000 2.563 169 S HA 0.346 4.815 4.470 -0.001 0.000 0.284 169 S C 1.347 175.921 174.600 -0.044 0.000 1.331 169 S CA 0.366 58.503 58.200 -0.105 0.000 1.047 169 S CB -0.357 62.778 63.200 -0.109 0.000 0.859 169 S HN 0.988 nan 8.310 nan 0.000 0.514 170 G N 1.225 110.020 108.800 -0.008 0.000 2.194 170 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 170 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 170 G C 0.128 175.047 174.900 0.031 0.000 0.987 170 G CA 0.041 45.148 45.100 0.013 0.000 0.635 170 G HN 1.055 nan 8.290 nan 0.000 0.520 171 T N 1.822 116.372 114.554 -0.007 0.000 2.780 171 T HA 0.529 4.879 4.350 -0.001 0.000 0.294 171 T C 0.171 174.911 174.700 0.067 0.000 0.949 171 T CA -0.238 61.845 62.100 -0.028 0.000 1.074 171 T CB 1.978 70.685 68.868 -0.269 0.000 0.910 171 T HN 0.513 nan 8.240 nan 0.000 0.501 172 L N 6.922 128.174 121.223 0.048 0.000 2.360 172 L HA 0.361 4.701 4.340 -0.001 0.000 0.276 172 L C 0.221 177.097 176.870 0.009 0.000 1.121 172 L CA 0.497 55.347 54.840 0.016 0.000 0.845 172 L CB -0.252 41.833 42.059 0.043 0.000 1.143 172 L HN 0.801 nan 8.230 nan 0.000 0.452 173 H N 3.296 122.302 119.070 -0.106 0.000 2.902 173 H HA 0.886 5.442 4.556 -0.001 0.000 0.297 173 H C -1.841 173.485 175.328 -0.003 0.000 1.406 173 H CA -0.880 55.150 56.048 -0.030 0.000 1.134 173 H CB 1.199 30.978 29.762 0.030 0.000 1.833 173 H HN 0.756 nan 8.280 nan 0.000 0.527 174 A N 1.150 124.026 122.820 0.093 0.000 2.580 174 A HA 0.423 4.742 4.320 -0.001 0.000 0.301 174 A C -1.575 175.927 177.584 -0.137 0.000 1.054 174 A CA -0.757 51.231 52.037 -0.081 0.000 0.751 174 A CB 0.866 19.766 19.000 -0.167 0.000 1.275 174 A HN 0.541 nan 8.150 nan 0.000 0.403 175 L N 1.220 122.221 121.223 -0.369 0.000 2.395 175 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 175 L C -0.025 176.595 176.870 -0.417 0.000 1.133 175 L CA -0.435 54.058 54.840 -0.577 0.000 0.812 175 L CB 1.127 42.702 42.059 -0.807 0.000 1.125 175 L HN 0.804 nan 8.230 nan 0.000 0.452 176 C N 1.025 120.123 119.300 -0.337 0.000 2.505 176 C HA 0.344 4.804 4.460 -0.001 0.000 0.358 176 C C 0.033 174.884 174.990 -0.231 0.000 1.226 176 C CA -1.432 57.432 59.018 -0.257 0.000 1.900 176 C CB 1.600 29.232 27.740 -0.180 0.000 2.306 176 C HN 0.709 nan 8.230 nan 0.000 0.512 177 K N 1.002 121.287 120.400 -0.190 0.000 2.569 177 K HA 0.289 4.609 4.320 -0.001 0.000 0.280 177 K C 0.950 177.488 176.600 -0.103 0.000 0.984 177 K CA 1.498 57.705 56.287 -0.133 0.000 1.064 177 K CB -0.233 32.197 32.500 -0.118 0.000 0.866 177 K HN 1.246 nan 8.250 nan 0.000 0.492 178 G N 0.369 109.129 108.800 -0.068 0.000 2.248 178 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.252 178 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.252 178 G C -0.324 174.541 174.900 -0.057 0.000 1.085 178 G CA -0.105 44.966 45.100 -0.049 0.000 0.845 178 G HN 0.865 nan 8.290 nan 0.000 0.494 179 A N -0.758 122.023 122.820 -0.065 0.000 2.515 179 A HA 0.901 5.221 4.320 -0.001 0.000 0.298 179 A C -0.892 176.672 177.584 -0.033 0.000 1.059 179 A CA -0.627 51.362 52.037 -0.080 0.000 0.698 179 A CB 2.043 20.941 19.000 -0.170 0.000 1.289 179 A HN 1.626 nan 8.150 nan 0.000 0.404 180 L N 2.656 123.878 121.223 -0.003 0.000 2.342 180 L HA 0.739 5.079 4.340 -0.001 0.000 0.276 180 L C -1.295 175.604 176.870 0.049 0.000 0.997 180 L CA -0.274 54.611 54.840 0.074 0.000 0.838 180 L CB 1.507 43.650 42.059 0.140 0.000 1.224 180 L HN 0.478 nan 8.230 nan 0.000 0.416 181 V N 5.378 125.314 119.914 0.037 0.000 2.680 181 V HA 0.479 4.598 4.120 -0.001 0.000 0.309 181 V C -0.733 175.420 176.094 0.098 0.000 1.052 181 V CA -0.796 61.514 62.300 0.016 0.000 0.908 181 V CB 2.170 33.903 31.823 -0.150 0.000 1.001 181 V HN 0.591 nan 8.190 nan 0.000 0.431 182 L N 4.036 125.361 121.223 0.169 0.000 2.262 182 L HA 0.563 4.902 4.340 -0.001 0.000 0.288 182 L C -0.109 176.846 176.870 0.140 0.000 1.035 182 L CA 0.142 55.084 54.840 0.169 0.000 0.820 182 L CB 0.949 43.156 42.059 0.248 0.000 1.204 182 L HN 0.922 nan 8.230 nan 0.000 0.424 183 E N 3.347 123.597 120.200 0.083 0.000 2.134 183 E HA 0.357 4.707 4.350 -0.001 0.000 0.278 183 E C -1.078 175.471 176.600 -0.085 0.000 0.959 183 E CA -0.368 56.084 56.400 0.087 0.000 0.783 183 E CB 1.106 30.893 29.700 0.145 0.000 1.095 183 E HN 0.595 nan 8.360 nan 0.000 0.399 184 T N 5.361 119.793 114.554 -0.203 0.000 2.771 184 T HA 0.284 4.634 4.350 -0.001 0.000 0.281 184 T C -0.604 173.758 174.700 -0.564 0.000 0.982 184 T CA -0.671 61.197 62.100 -0.387 0.000 0.978 184 T CB 1.124 69.706 68.868 -0.476 0.000 0.930 184 T HN 0.519 nan 8.240 nan 0.000 0.447 185 Q N 2.234 121.777 119.800 -0.428 0.000 2.615 185 Q HA 0.464 4.804 4.340 -0.001 0.000 0.298 185 Q C -1.187 174.707 176.000 -0.177 0.000 1.023 185 Q CA -1.195 54.417 55.803 -0.318 0.000 0.768 185 Q CB 1.521 30.073 28.738 -0.310 0.000 1.500 185 Q HN 0.481 nan 8.270 nan 0.000 0.441 186 Q N 0.857 120.593 119.800 -0.107 0.000 2.417 186 Q HA 0.123 4.463 4.340 -0.001 0.000 0.241 186 Q C -0.205 175.711 176.000 -0.140 0.000 1.008 186 Q CA -0.299 55.454 55.803 -0.084 0.000 0.901 186 Q CB 0.389 29.044 28.738 -0.139 0.000 1.259 186 Q HN 0.496 nan 8.270 nan 0.000 0.489 187 N N 1.324 119.962 118.700 -0.104 0.000 2.498 187 N HA 0.017 4.756 4.740 -0.001 0.000 0.277 187 N C -1.632 173.876 175.510 -0.004 0.000 1.208 187 N CA 0.341 53.354 53.050 -0.063 0.000 1.029 187 N CB 0.058 38.504 38.487 -0.069 0.000 1.403 187 N HN 0.495 nan 8.380 nan 0.000 0.500 188 S N 1.881 117.567 115.700 -0.022 0.000 2.567 188 S HA 0.299 4.769 4.470 -0.001 0.000 0.270 188 S C -1.146 173.336 174.600 -0.197 0.000 1.152 188 S CA -0.748 57.449 58.200 -0.005 0.000 0.835 188 S CB 1.170 64.300 63.200 -0.115 0.000 1.115 188 S HN 0.350 nan 8.310 nan 0.000 0.459 189 D N 1.400 121.717 120.400 -0.138 0.000 2.599 189 D HA 0.425 5.064 4.640 -0.001 0.000 0.249 189 D C 0.061 176.302 176.300 -0.099 0.000 1.313 189 D CA 0.042 53.905 54.000 -0.229 0.000 0.815 189 D CB 0.699 41.309 40.800 -0.315 0.000 1.077 189 D HN 0.739 nan 8.370 nan 0.000 0.492 190 A N 0.458 123.206 122.820 -0.119 0.000 2.410 190 A HA 0.543 4.863 4.320 -0.001 0.000 0.292 190 A C 0.039 177.506 177.584 -0.195 0.000 1.232 190 A CA 0.186 52.116 52.037 -0.178 0.000 0.893 190 A CB 0.063 18.952 19.000 -0.185 0.000 1.131 190 A HN 0.148 nan 8.150 nan 0.000 0.530 191 T N 2.897 117.283 114.554 -0.279 0.000 2.921 191 T HA 0.508 4.858 4.350 -0.001 0.000 0.297 191 T C -1.477 172.976 174.700 -0.412 0.000 1.013 191 T CA -0.111 61.849 62.100 -0.233 0.000 0.990 191 T CB 0.643 69.520 68.868 0.015 0.000 1.023 191 T HN 0.352 nan 8.240 nan 0.000 0.447 192 Y N 2.407 122.596 120.300 -0.185 0.000 2.356 192 Y HA 0.473 5.023 4.550 -0.000 0.000 0.334 192 Y C 0.828 176.761 175.900 0.055 0.000 0.958 192 Y CA -1.497 56.520 58.100 -0.139 0.000 1.196 192 Y CB 0.735 39.165 38.460 -0.050 0.000 1.137 192 Y HN 0.316 nan 8.280 nan 0.000 0.485 193 R N 1.660 122.451 120.500 0.484 0.000 2.410 193 R HA 0.420 4.760 4.340 -0.001 0.000 0.288 193 R C 0.806 177.172 176.300 0.110 0.000 1.051 193 R CA -0.323 55.885 56.100 0.181 0.000 1.021 193 R CB 1.543 31.923 30.300 0.133 0.000 1.032 193 R HN 0.617 nan 8.270 nan 0.000 0.481 194 V N -0.390 119.516 119.914 -0.014 0.000 3.570 194 V HA 0.281 4.400 4.120 -0.001 0.000 0.257 194 V C -0.355 175.697 176.094 -0.070 0.000 1.272 194 V CA 0.339 62.605 62.300 -0.057 0.000 1.079 194 V CB -0.031 31.780 31.823 -0.020 0.000 0.829 194 V HN 0.676 nan 8.190 nan 0.000 0.454 195 Y N 0.457 120.538 120.300 -0.365 0.000 2.480 195 Y HA 0.624 5.174 4.550 -0.000 0.000 0.329 195 Y C -1.263 174.315 175.900 -0.536 0.000 1.127 195 Y CA -1.391 56.395 58.100 -0.523 0.000 1.037 195 Y CB 2.166 40.002 38.460 -1.040 0.000 1.320 195 Y HN 0.136 nan 8.280 nan 0.000 0.446 196 D N 3.631 123.493 120.400 -0.896 0.000 2.740 196 D HA 0.174 4.814 4.640 -0.001 0.000 0.301 196 D C -0.776 175.118 176.300 -0.676 0.000 1.408 196 D CA 0.076 53.685 54.000 -0.651 0.000 0.808 196 D CB -0.314 40.340 40.800 -0.244 0.000 1.128 196 D HN 0.544 nan 8.370 nan 0.000 0.465 197 Y N 0.068 119.506 120.300 -1.438 0.000 4.079 197 Y HA -0.318 4.231 4.550 -0.000 0.000 0.223 197 Y C 0.279 175.975 175.900 -0.340 0.000 1.155 197 Y CA 0.653 58.231 58.100 -0.869 0.000 1.805 197 Y CB -2.278 35.899 38.460 -0.471 0.000 1.571 197 Y HN 0.180 nan 8.280 nan 0.000 0.654 198 D N -1.097 119.184 120.400 -0.200 0.000 2.751 198 D HA -0.229 4.411 4.640 -0.001 0.000 0.233 198 D C 0.372 176.662 176.300 -0.016 0.000 1.149 198 D CA 1.279 55.260 54.000 -0.032 0.000 0.682 198 D CB -0.547 40.287 40.800 0.057 0.000 1.068 198 D HN 0.584 nan 8.370 nan 0.000 0.429 199 R N -0.189 120.292 120.500 -0.032 0.000 2.528 199 R HA 0.537 4.877 4.340 -0.001 0.000 0.271 199 R C 0.454 176.748 176.300 -0.010 0.000 1.056 199 R CA -0.708 55.387 56.100 -0.009 0.000 1.117 199 R CB 1.099 31.402 30.300 0.004 0.000 1.085 199 R HN -0.031 nan 8.270 nan 0.000 0.530 200 L N 2.014 123.233 121.223 -0.007 0.000 2.331 200 L HA 0.270 4.610 4.340 -0.001 0.000 0.275 200 L C 0.302 177.163 176.870 -0.014 0.000 1.022 200 L CA -0.503 54.331 54.840 -0.010 0.000 0.812 200 L CB 1.185 43.239 42.059 -0.009 0.000 1.257 200 L HN 0.768 nan 8.230 nan 0.000 0.435 201 D N 0.360 120.749 120.400 -0.018 0.000 2.466 201 D HA 0.099 4.739 4.640 -0.001 0.000 0.262 201 D C 0.650 176.931 176.300 -0.031 0.000 1.177 201 D CA -0.455 53.529 54.000 -0.028 0.000 1.035 201 D CB 0.943 41.727 40.800 -0.027 0.000 1.105 201 D HN 0.334 nan 8.370 nan 0.000 0.551 202 S N -0.623 115.052 115.700 -0.042 0.000 2.462 202 S HA -0.131 4.339 4.470 -0.001 0.000 0.243 202 S C 0.864 175.445 174.600 -0.031 0.000 1.003 202 S CA 0.735 58.911 58.200 -0.041 0.000 0.970 202 S CB -0.422 62.747 63.200 -0.051 0.000 0.762 202 S HN 0.464 nan 8.310 nan 0.000 0.510 203 N N 0.351 119.035 118.700 -0.027 0.000 2.273 203 N HA 0.214 4.954 4.740 -0.001 0.000 0.231 203 N C 1.038 176.538 175.510 -0.016 0.000 1.134 203 N CA 0.589 53.627 53.050 -0.021 0.000 0.856 203 N CB 0.589 39.064 38.487 -0.020 0.000 1.068 203 N HN 0.403 nan 8.380 nan 0.000 0.510 204 G N 0.467 109.257 108.800 -0.016 0.000 2.180 204 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.263 204 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.263 204 G C -0.092 174.802 174.900 -0.010 0.000 0.989 204 G CA 0.603 45.696 45.100 -0.012 0.000 0.692 204 G HN 0.364 nan 8.290 nan 0.000 0.526 205 S N 1.085 116.779 115.700 -0.011 0.000 2.501 205 S HA 0.669 5.139 4.470 -0.001 0.000 0.301 205 S C -2.313 172.281 174.600 -0.010 0.000 1.096 205 S CA -1.141 57.054 58.200 -0.009 0.000 1.063 205 S CB 2.508 65.704 63.200 -0.007 0.000 1.042 205 S HN 0.158 nan 8.310 nan 0.000 0.494 206 P HA 0.224 nan 4.420 nan 0.000 0.272 206 P C -0.513 176.778 177.300 -0.015 0.000 1.223 206 P CA -0.392 62.699 63.100 -0.014 0.000 0.784 206 P CB 0.478 32.169 31.700 -0.014 0.000 0.923 207 R N 1.216 121.705 120.500 -0.017 0.000 2.490 207 R HA 0.204 4.544 4.340 -0.001 0.000 0.278 207 R C 0.395 176.675 176.300 -0.035 0.000 1.069 207 R CA -0.555 55.541 56.100 -0.008 0.000 1.080 207 R CB 0.422 30.732 30.300 0.017 0.000 1.030 207 R HN 0.531 nan 8.270 nan 0.000 0.491 208 E N 2.043 122.220 120.200 -0.039 0.000 2.452 208 E HA 0.002 4.351 4.350 -0.001 0.000 0.261 208 E C -0.430 175.990 176.600 -0.300 0.000 0.987 208 E CA 0.308 56.620 56.400 -0.147 0.000 0.926 208 E CB 0.586 30.213 29.700 -0.122 0.000 0.934 208 E HN 0.223 nan 8.360 nan 0.000 0.452 209 L N 3.419 124.425 121.223 -0.361 0.000 2.330 209 L HA 0.394 4.733 4.340 -0.001 0.000 0.271 209 L C 0.017 176.592 176.870 -0.492 0.000 1.013 209 L CA -0.790 53.864 54.840 -0.311 0.000 0.816 209 L CB 1.435 43.426 42.059 -0.113 0.000 1.287 209 L HN 0.567 nan 8.230 nan 0.000 0.435 210 H N 2.497 121.632 119.070 0.108 0.000 2.439 210 H HA 0.106 4.661 4.556 -0.001 0.000 0.228 210 H C 0.450 175.859 175.328 0.134 0.000 1.423 210 H CA -0.400 55.707 56.048 0.099 0.000 1.386 210 H CB 0.758 30.593 29.762 0.122 0.000 1.641 210 H HN 0.554 nan 8.280 nan 0.000 0.508 211 F N 2.894 122.865 119.950 0.035 0.000 2.043 211 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 211 F C 2.288 178.074 175.800 -0.024 0.000 1.121 211 F CA 1.791 59.800 58.000 0.015 0.000 1.199 211 F CB -0.615 38.388 39.000 0.006 0.000 0.968 211 F HN 0.446 nan 8.300 nan 0.000 0.478 212 A N 0.202 123.041 122.820 0.033 0.000 1.865 212 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 212 A C 2.341 179.857 177.584 -0.113 0.000 1.191 212 A CA 2.059 54.023 52.037 -0.121 0.000 0.623 212 A CB -0.799 18.146 19.000 -0.091 0.000 0.826 212 A HN 0.441 nan 8.150 nan 0.000 0.444 213 K N -0.475 119.825 120.400 -0.166 0.000 2.097 213 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 213 K C 2.311 178.670 176.600 -0.402 0.000 1.049 213 K CA 1.087 57.117 56.287 -0.429 0.000 0.933 213 K CB -0.329 31.556 32.500 -1.026 0.000 0.717 213 K HN 0.464 nan 8.250 nan 0.000 0.442 214 A N 0.985 123.731 122.820 -0.123 0.000 1.877 214 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 214 A C 2.360 179.950 177.584 0.011 0.000 1.186 214 A CA 1.442 53.527 52.037 0.080 0.000 0.620 214 A CB -0.635 18.479 19.000 0.191 0.000 0.822 214 A HN 0.073 nan 8.150 nan 0.000 0.443 215 V N 1.004 120.921 119.914 0.005 0.000 2.343 215 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 215 V C 2.297 178.333 176.094 -0.097 0.000 1.051 215 V CA 2.005 64.280 62.300 -0.042 0.000 1.036 215 V CB -0.928 30.834 31.823 -0.102 0.000 0.654 215 V HN 0.564 nan 8.190 nan 0.000 0.451 216 N N 0.457 119.067 118.700 -0.150 0.000 2.166 216 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 216 N C 1.800 177.118 175.510 -0.321 0.000 1.019 216 N CA 1.670 54.605 53.050 -0.190 0.000 0.856 216 N CB -0.129 38.263 38.487 -0.159 0.000 0.993 216 N HN 0.508 nan 8.380 nan 0.000 0.426 217 A N 0.612 123.187 122.820 -0.408 0.000 2.123 217 A HA 0.335 4.655 4.320 -0.001 0.000 0.214 217 A C 1.078 178.598 177.584 -0.108 0.000 1.152 217 A CA 0.236 52.068 52.037 -0.342 0.000 0.728 217 A CB -0.150 18.722 19.000 -0.213 0.000 0.814 217 A HN 0.261 nan 8.150 nan 0.000 0.464 218 A N 0.337 123.120 122.820 -0.061 0.000 2.440 218 A HA 0.478 4.798 4.320 -0.001 0.000 0.251 218 A C 0.364 177.969 177.584 0.035 0.000 1.089 218 A CA 0.079 52.116 52.037 -0.000 0.000 0.779 218 A CB -0.231 18.759 19.000 -0.017 0.000 1.022 218 A HN 0.232 nan 8.150 nan 0.000 0.492 219 T N 2.330 116.938 114.554 0.090 0.000 2.761 219 T HA 0.465 4.815 4.350 -0.001 0.000 0.296 219 T C -0.260 174.561 174.700 0.202 0.000 0.934 219 T CA 0.020 62.185 62.100 0.108 0.000 1.091 219 T CB 0.280 69.203 68.868 0.091 0.000 0.896 219 T HN 0.458 nan 8.240 nan 0.000 0.515 220 V N 6.757 126.761 119.914 0.149 0.000 2.623 220 V HA 0.436 4.555 4.120 -0.001 0.000 0.304 220 V C -1.854 174.306 176.094 0.109 0.000 1.054 220 V CA -1.629 60.793 62.300 0.204 0.000 0.882 220 V CB 1.844 33.765 31.823 0.162 0.000 1.002 220 V HN 0.771 nan 8.190 nan 0.000 0.424 221 P HA 0.289 nan 4.420 nan 0.000 0.276 221 P C -0.959 176.352 177.300 0.017 0.000 1.261 221 P CA -0.340 62.812 63.100 0.087 0.000 0.800 221 P CB 0.790 32.511 31.700 0.034 0.000 1.066 222 H N -0.497 118.426 119.070 -0.246 0.000 2.610 222 H HA 0.433 4.989 4.556 -0.001 0.000 0.336 222 H C -0.985 174.283 175.328 -0.099 0.000 1.087 222 H CA -0.207 55.704 56.048 -0.229 0.000 1.405 222 H CB 0.482 29.959 29.762 -0.474 0.000 1.460 222 H HN 0.012 nan 8.280 nan 0.000 0.538 223 V N 5.456 124.934 119.914 -0.727 0.000 2.577 223 V HA 0.123 4.242 4.120 -0.001 0.000 0.303 223 V C -0.557 175.223 176.094 -0.522 0.000 1.042 223 V CA -1.075 60.977 62.300 -0.414 0.000 0.872 223 V CB 1.739 33.455 31.823 -0.178 0.000 0.998 223 V HN 0.868 nan 8.190 nan 0.000 0.423 224 D N 3.630 123.936 120.400 -0.157 0.000 2.417 224 D HA 0.338 4.978 4.640 -0.001 0.000 0.250 224 D C 0.585 176.961 176.300 0.128 0.000 1.166 224 D CA 0.607 54.693 54.000 0.142 0.000 0.881 224 D CB 1.866 42.826 40.800 0.267 0.000 1.164 224 D HN 0.719 nan 8.370 nan 0.000 0.467 225 G N 1.191 110.105 108.800 0.190 0.000 2.616 225 G HA2 0.278 4.238 3.960 -0.001 0.000 0.268 225 G HA3 0.278 4.238 3.960 -0.001 0.000 0.268 225 G C -1.182 173.854 174.900 0.227 0.000 1.213 225 G CA -0.220 44.988 45.100 0.179 0.000 0.926 225 G HN 0.423 nan 8.290 nan 0.000 0.523 226 Y N -0.563 119.766 120.300 0.048 0.000 2.406 226 Y HA 0.618 5.168 4.550 -0.001 0.000 0.340 226 Y C -1.031 174.863 175.900 -0.009 0.000 0.975 226 Y CA -1.122 56.994 58.100 0.027 0.000 1.056 226 Y CB 1.624 40.091 38.460 0.012 0.000 1.210 226 Y HN 0.327 nan 8.280 nan 0.000 0.448 227 I N 5.707 125.833 120.570 -0.739 0.000 2.608 227 I HA 0.295 4.464 4.170 -0.001 0.000 0.295 227 I C -1.222 174.476 176.117 -0.699 0.000 1.049 227 I CA -0.830 60.154 61.300 -0.525 0.000 1.063 227 I CB 2.028 39.852 38.000 -0.293 0.000 1.248 227 I HN 0.567 nan 8.210 nan 0.000 0.424 228 D N 5.089 125.268 120.400 -0.367 0.000 2.256 228 D HA 0.353 4.992 4.640 -0.001 0.000 0.240 228 D C -0.651 175.549 176.300 -0.166 0.000 1.062 228 D CA -0.556 53.316 54.000 -0.214 0.000 0.832 228 D CB 1.556 42.339 40.800 -0.029 0.000 1.135 228 D HN 0.463 nan 8.370 nan 0.000 0.484 229 E N 0.822 120.940 120.200 -0.136 0.000 2.283 229 E HA 0.549 4.899 4.350 -0.001 0.000 0.267 229 E C -0.574 175.960 176.600 -0.110 0.000 1.045 229 E CA -0.868 55.446 56.400 -0.143 0.000 0.884 229 E CB 1.581 31.216 29.700 -0.108 0.000 1.106 229 E HN 0.320 nan 8.360 nan 0.000 0.408 230 S N 0.212 115.831 115.700 -0.136 0.000 2.549 230 S HA 0.531 5.001 4.470 -0.001 0.000 0.280 230 S C -1.025 173.513 174.600 -0.103 0.000 1.109 230 S CA -0.721 57.425 58.200 -0.089 0.000 0.905 230 S CB 2.085 65.247 63.200 -0.063 0.000 1.081 230 S HN 0.418 nan 8.310 nan 0.000 0.477 231 T N 2.406 116.921 114.554 -0.065 0.000 2.886 231 T HA 0.602 4.952 4.350 -0.001 0.000 0.292 231 T C -1.202 173.478 174.700 -0.033 0.000 1.012 231 T CA -0.854 61.211 62.100 -0.059 0.000 0.982 231 T CB 1.486 70.323 68.868 -0.052 0.000 1.018 231 T HN 0.762 nan 8.240 nan 0.000 0.451 232 E N 0.807 120.990 120.200 -0.028 0.000 2.383 232 E HA 0.771 5.121 4.350 -0.001 0.000 0.275 232 E C -1.488 175.092 176.600 -0.033 0.000 0.918 232 E CA -0.945 55.440 56.400 -0.026 0.000 0.764 232 E CB 1.892 31.577 29.700 -0.024 0.000 1.252 232 E HN 0.360 nan 8.360 nan 0.000 0.449 233 S N 0.673 116.352 115.700 -0.036 0.000 2.536 233 S HA 0.625 5.094 4.470 -0.001 0.000 0.287 233 S C -0.720 173.848 174.600 -0.053 0.000 1.101 233 S CA -0.831 57.343 58.200 -0.043 0.000 0.950 233 S CB 1.396 64.579 63.200 -0.028 0.000 1.056 233 S HN 0.498 nan 8.310 nan 0.000 0.481 234 R N 0.562 121.019 120.500 -0.071 0.000 2.922 234 R HA 0.480 4.819 4.340 -0.001 0.000 0.256 234 R C -0.865 175.391 176.300 -0.074 0.000 1.138 234 R CA -1.175 54.878 56.100 -0.079 0.000 0.995 234 R CB 0.986 31.220 30.300 -0.110 0.000 1.226 234 R HN 0.495 nan 8.270 nan 0.000 0.481 235 K N 0.762 121.118 120.400 -0.072 0.000 2.511 235 K HA -0.047 4.273 4.320 -0.001 0.000 0.280 235 K C 0.616 177.173 176.600 -0.072 0.000 1.008 235 K CA 1.541 57.791 56.287 -0.062 0.000 1.050 235 K CB 0.049 32.514 32.500 -0.059 0.000 0.889 235 K HN 0.770 nan 8.250 nan 0.000 0.484 236 G N 3.551 112.321 108.800 -0.050 0.000 2.196 236 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.268 236 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.268 236 G C 0.044 174.913 174.900 -0.051 0.000 0.975 236 G CA 0.711 45.785 45.100 -0.043 0.000 0.648 236 G HN 0.692 nan 8.290 nan 0.000 0.538 237 I N -0.418 120.110 120.570 -0.071 0.000 2.775 237 I HA 0.552 4.722 4.170 -0.001 0.000 0.295 237 I C -1.083 174.996 176.117 -0.064 0.000 1.287 237 I CA -0.599 60.655 61.300 -0.078 0.000 1.029 237 I CB 2.034 39.927 38.000 -0.177 0.000 1.282 237 I HN -0.025 nan 8.210 nan 0.000 0.426 238 T N 7.575 122.116 114.554 -0.022 0.000 2.792 238 T HA 0.604 4.954 4.350 -0.001 0.000 0.280 238 T C -0.491 174.218 174.700 0.015 0.000 0.990 238 T CA -0.261 61.833 62.100 -0.010 0.000 0.960 238 T CB 1.014 69.888 68.868 0.010 0.000 0.939 238 T HN 0.286 nan 8.240 nan 0.000 0.439 239 I N 3.251 123.824 120.570 0.005 0.000 2.362 239 I HA 0.438 4.608 4.170 -0.001 0.000 0.289 239 I C 0.070 176.191 176.117 0.007 0.000 0.994 239 I CA -0.821 60.524 61.300 0.075 0.000 1.158 239 I CB 1.677 39.722 38.000 0.075 0.000 1.315 239 I HN 0.304 nan 8.210 nan 0.000 0.451 240 K N 4.464 124.813 120.400 -0.084 0.000 2.206 240 K HA 0.465 4.785 4.320 -0.001 0.000 0.264 240 K C -0.768 175.560 176.600 -0.453 0.000 0.967 240 K CA -0.364 55.726 56.287 -0.328 0.000 0.844 240 K CB 1.320 33.486 32.500 -0.556 0.000 1.099 240 K HN 0.496 nan 8.250 nan 0.000 0.441 241 T N 5.351 119.678 114.554 -0.378 0.000 2.753 241 T HA 0.239 4.589 4.350 -0.001 0.000 0.297 241 T C 0.417 174.757 174.700 -0.601 0.000 0.981 241 T CA -0.396 61.442 62.100 -0.436 0.000 0.956 241 T CB 0.209 68.964 68.868 -0.189 0.000 0.936 241 T HN 0.421 nan 8.240 nan 0.000 0.463 242 F N 2.623 122.202 119.950 -0.618 0.000 2.270 242 F HA 0.349 4.875 4.527 -0.001 0.000 0.295 242 F C 1.090 176.429 175.800 -0.769 0.000 1.087 242 F CA 0.120 57.592 58.000 -0.880 0.000 1.365 242 F CB 0.289 38.236 39.000 -1.755 0.000 1.056 242 F HN 0.330 nan 8.300 nan 0.000 0.506 243 V N -0.421 119.224 119.914 -0.449 0.000 3.177 243 V HA 0.376 4.496 4.120 -0.001 0.000 0.287 243 V C -1.775 174.135 176.094 -0.307 0.000 1.465 243 V CA -0.605 61.509 62.300 -0.311 0.000 1.020 243 V CB 2.310 34.049 31.823 -0.141 0.000 1.152 243 V HN 0.098 nan 8.190 nan 0.000 0.448 244 Q N 3.753 123.398 119.800 -0.258 0.000 3.090 244 Q HA 0.562 4.902 4.340 -0.001 0.000 0.241 244 Q C -0.004 175.871 176.000 -0.208 0.000 0.958 244 Q CA -0.044 55.638 55.803 -0.202 0.000 0.715 244 Q CB 1.787 30.444 28.738 -0.135 0.000 1.298 244 Q HN 0.994 nan 8.270 nan 0.000 0.468 245 G N 0.442 109.094 108.800 -0.247 0.000 2.642 245 G HA2 0.186 4.146 3.960 -0.001 0.000 0.291 245 G HA3 0.186 4.146 3.960 -0.001 0.000 0.291 245 G C 0.370 175.102 174.900 -0.280 0.000 1.345 245 G CA -0.420 44.501 45.100 -0.297 0.000 1.043 245 G HN 0.456 nan 8.290 nan 0.000 0.528 246 E N -0.992 119.015 120.200 -0.322 0.000 2.150 246 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 246 E C 1.335 177.558 176.600 -0.629 0.000 0.985 246 E CA 1.321 57.435 56.400 -0.475 0.000 0.814 246 E CB -0.021 29.301 29.700 -0.631 0.000 0.752 246 E HN 0.590 nan 8.360 nan 0.000 0.466 247 Y N -0.913 119.196 120.300 -0.318 0.000 2.507 247 Y HA 0.169 4.718 4.550 -0.001 0.000 0.263 247 Y C 0.285 176.094 175.900 -0.152 0.000 1.093 247 Y CA -0.304 57.633 58.100 -0.271 0.000 1.285 247 Y CB 0.594 38.864 38.460 -0.317 0.000 1.115 247 Y HN -0.027 nan 8.280 nan 0.000 0.533 248 F N -4.005 115.999 119.950 0.090 0.000 2.799 248 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 248 F C -1.029 174.713 175.800 -0.096 0.000 1.155 248 F CA -2.118 55.872 58.000 -0.016 0.000 0.916 248 F CB 0.711 39.722 39.000 0.018 0.000 1.294 248 F HN -0.459 nan 8.300 nan 0.000 0.447 249 S N 0.886 116.612 115.700 0.043 0.000 2.521 249 S HA 0.856 5.326 4.470 -0.001 0.000 0.295 249 S C -1.268 173.221 174.600 -0.185 0.000 1.098 249 S CA -0.724 57.353 58.200 -0.205 0.000 0.999 249 S CB 2.014 64.944 63.200 -0.450 0.000 1.034 249 S HN 0.634 nan 8.310 nan 0.000 0.483 250 V N 3.515 123.246 119.914 -0.305 0.000 2.735 250 V HA 0.648 4.767 4.120 -0.001 0.000 0.310 250 V C -1.501 174.363 176.094 -0.384 0.000 1.061 250 V CA -0.665 61.555 62.300 -0.134 0.000 0.913 250 V CB 1.379 33.281 31.823 0.132 0.000 1.005 250 V HN 0.933 nan 8.190 nan 0.000 0.428 251 Y N 1.437 121.746 120.300 0.016 0.000 2.615 251 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 251 Y C -0.230 175.605 175.900 -0.109 0.000 1.089 251 Y CA -1.091 56.940 58.100 -0.115 0.000 1.049 251 Y CB 2.248 40.663 38.460 -0.075 0.000 1.296 251 Y HN 0.502 nan 8.280 nan 0.000 0.470 252 K N 1.262 121.646 120.400 -0.028 0.000 2.345 252 K HA 0.419 4.739 4.320 -0.001 0.000 0.255 252 K C -2.097 174.628 176.600 0.209 0.000 0.934 252 K CA -0.570 55.728 56.287 0.018 0.000 0.801 252 K CB 1.018 33.505 32.500 -0.022 0.000 1.137 252 K HN 0.561 nan 8.250 nan 0.000 0.424 253 W N 3.280 124.591 121.300 0.018 0.000 2.329 253 W HA 0.261 4.921 4.660 -0.000 0.000 0.312 253 W C -0.448 176.092 176.519 0.036 0.000 1.054 253 W CA -0.973 56.385 57.345 0.022 0.000 1.245 253 W CB 1.209 30.698 29.460 0.047 0.000 1.255 253 W HN 0.526 nan 8.180 nan 0.000 0.436 254 D N 4.108 124.642 120.400 0.223 0.000 2.454 254 D HA 0.373 5.013 4.640 -0.001 0.000 0.225 254 D C -0.585 175.780 176.300 0.109 0.000 1.081 254 D CA -0.164 53.926 54.000 0.150 0.000 0.864 254 D CB 0.406 41.270 40.800 0.107 0.000 1.040 254 D HN 0.225 nan 8.370 nan 0.000 0.517 255 I N 3.174 123.818 120.570 0.123 0.000 2.392 255 I HA 0.354 4.524 4.170 -0.001 0.000 0.295 255 I C 0.042 176.200 176.117 0.067 0.000 0.985 255 I CA -0.713 60.635 61.300 0.080 0.000 1.221 255 I CB 1.271 39.335 38.000 0.106 0.000 1.366 255 I HN 0.156 nan 8.210 nan 0.000 0.467 256 N N 4.985 123.708 118.700 0.040 0.000 2.599 256 N HA 0.456 5.195 4.740 -0.001 0.000 0.283 256 N C -0.087 175.434 175.510 0.019 0.000 1.160 256 N CA 0.078 53.149 53.050 0.034 0.000 0.869 256 N CB 2.227 40.733 38.487 0.031 0.000 1.448 256 N HN 1.000 nan 8.380 nan 0.000 0.535 257 G N 2.093 110.906 108.800 0.022 0.000 2.709 257 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.228 257 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.228 257 G C -0.974 173.934 174.900 0.012 0.000 1.215 257 G CA -0.442 44.666 45.100 0.013 0.000 1.003 257 G HN 0.570 nan 8.290 nan 0.000 0.584 258 E N 0.318 120.517 120.200 -0.003 0.000 2.246 258 E HA 0.651 5.001 4.350 -0.001 0.000 0.266 258 E C -0.176 176.400 176.600 -0.040 0.000 0.880 258 E CA -0.243 56.152 56.400 -0.008 0.000 0.762 258 E CB 1.447 31.145 29.700 -0.005 0.000 1.180 258 E HN 1.255 nan 8.360 nan 0.000 0.416 259 A N 4.145 126.928 122.820 -0.062 0.000 2.337 259 A HA 0.539 4.859 4.320 -0.001 0.000 0.329 259 A C -0.438 177.036 177.584 -0.184 0.000 1.146 259 A CA -0.594 51.363 52.037 -0.133 0.000 0.800 259 A CB 1.115 20.009 19.000 -0.178 0.000 1.220 259 A HN 0.751 nan 8.150 nan 0.000 0.472 263 Q N 1.383 121.295 119.800 0.186 0.000 2.506 263 Q HA 0.323 4.663 4.340 -0.001 0.000 0.242 263 Q C -0.966 175.084 176.000 0.083 0.000 1.060 263 Q CA -0.131 55.796 55.803 0.206 0.000 0.826 263 Q CB 0.804 29.693 28.738 0.252 0.000 1.169 263 Q HN 0.692 nan 8.270 nan 0.000 0.521 264 D N 1.312 121.725 120.400 0.021 0.000 2.402 264 D HA 0.089 4.729 4.640 -0.001 0.000 0.216 264 D C -0.083 176.181 176.300 -0.060 0.000 1.128 264 D CA 0.078 54.069 54.000 -0.015 0.000 0.833 264 D CB 1.100 41.882 40.800 -0.030 0.000 0.971 264 D HN 0.396 nan 8.370 nan 0.000 0.503 265 E N -0.099 120.044 120.200 -0.095 0.000 2.446 265 E HA 0.281 4.630 4.350 -0.001 0.000 0.251 265 E C 1.098 177.661 176.600 -0.063 0.000 1.087 265 E CA -0.477 55.812 56.400 -0.186 0.000 0.937 265 E CB 0.933 30.368 29.700 -0.441 0.000 1.254 265 E HN -0.256 nan 8.360 nan 0.000 0.479 266 S N -0.409 115.250 115.700 -0.068 0.000 2.399 266 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 266 S C 0.271 175.070 174.600 0.332 0.000 1.022 266 S CA 1.292 59.567 58.200 0.125 0.000 0.983 266 S CB -0.263 63.044 63.200 0.179 0.000 0.803 266 S HN 0.424 nan 8.310 nan 0.000 0.480 267 F N -2.069 117.964 119.950 0.139 0.000 2.793 267 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 267 F C -2.013 173.887 175.800 0.167 0.000 1.147 267 F CA -1.480 56.614 58.000 0.156 0.000 0.930 267 F CB 0.742 39.901 39.000 0.266 0.000 1.277 267 F HN -0.277 nan 8.300 nan 0.000 0.443 268 L N 3.123 124.520 121.223 0.291 0.000 2.362 268 L HA 0.619 4.959 4.340 -0.001 0.000 0.275 268 L C -0.764 176.218 176.870 0.187 0.000 0.998 268 L CA -0.909 54.028 54.840 0.161 0.000 0.820 268 L CB 2.110 44.231 42.059 0.105 0.000 1.270 268 L HN 0.617 nan 8.230 nan 0.000 0.415 269 I N 2.296 122.950 120.570 0.141 0.000 2.315 269 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 269 I C -0.606 175.392 176.117 -0.199 0.000 1.006 269 I CA -0.223 61.121 61.300 0.073 0.000 1.265 269 I CB 1.192 39.303 38.000 0.186 0.000 1.387 269 I HN 0.554 nan 8.210 nan 0.000 0.475 270 C N 3.986 123.015 119.300 -0.452 0.000 2.498 270 C HA 0.616 5.075 4.460 -0.001 0.000 0.316 270 C C -0.012 174.664 174.990 -0.524 0.000 1.209 270 C CA -0.661 57.932 59.018 -0.709 0.000 1.518 270 C CB 1.297 28.189 27.740 -1.414 0.000 2.147 270 C HN 0.714 nan 8.230 nan 0.000 0.483 271 S N 1.386 116.941 115.700 -0.242 0.000 2.605 271 S HA 0.483 4.953 4.470 -0.001 0.000 0.308 271 S C -0.525 174.073 174.600 -0.004 0.000 1.113 271 S CA -0.465 57.727 58.200 -0.014 0.000 1.049 271 S CB 1.437 64.769 63.200 0.220 0.000 1.001 271 S HN 0.523 nan 8.310 nan 0.000 0.480 272 V N 5.268 125.202 119.914 0.033 0.000 2.372 272 V HA 0.203 4.323 4.120 -0.001 0.000 0.261 272 V C 1.144 177.366 176.094 0.212 0.000 1.055 272 V CA -0.190 62.204 62.300 0.158 0.000 0.930 272 V CB 0.005 31.965 31.823 0.228 0.000 1.031 272 V HN 0.943 nan 8.190 nan 0.000 0.479 273 I N 0.663 121.377 120.570 0.239 0.000 3.860 273 I HA 0.528 4.698 4.170 -0.001 0.000 0.319 273 I C 0.547 176.816 176.117 0.253 0.000 1.279 273 I CA 0.430 61.944 61.300 0.356 0.000 1.220 273 I CB 0.480 38.688 38.000 0.345 0.000 1.027 273 I HN 0.563 nan 8.210 nan 0.000 0.428 274 E N 0.646 120.952 120.200 0.176 0.000 2.390 274 E HA 0.576 4.926 4.350 -0.001 0.000 0.280 274 E C -0.026 176.635 176.600 0.102 0.000 0.992 274 E CA 0.298 56.760 56.400 0.103 0.000 0.790 274 E CB 1.599 31.362 29.700 0.106 0.000 1.248 274 E HN 0.396 nan 8.360 nan 0.000 0.447 275 G N 1.640 110.478 108.800 0.064 0.000 2.569 275 G HA2 0.072 4.031 3.960 -0.001 0.000 0.259 275 G HA3 0.072 4.031 3.960 -0.001 0.000 0.259 275 G C -0.405 174.544 174.900 0.083 0.000 1.263 275 G CA 0.260 45.401 45.100 0.069 0.000 0.928 275 G HN 1.695 nan 8.290 nan 0.000 0.572 276 S N -1.972 113.782 115.700 0.090 0.000 2.615 276 S HA 0.995 5.465 4.470 -0.001 0.000 0.269 276 S C -0.102 174.559 174.600 0.103 0.000 1.161 276 S CA 0.409 58.667 58.200 0.096 0.000 0.817 276 S CB 1.577 64.818 63.200 0.068 0.000 1.131 276 S HN 2.849 nan 8.310 nan 0.000 0.467 277 G N -0.615 108.250 108.800 0.108 0.000 2.441 277 G HA2 0.540 4.499 3.960 -0.001 0.000 0.294 277 G HA3 0.540 4.499 3.960 -0.001 0.000 0.294 277 G C -2.600 172.362 174.900 0.103 0.000 1.393 277 G CA -0.651 44.514 45.100 0.109 0.000 0.796 277 G HN 1.101 nan 8.290 nan 0.000 0.494 278 L N 0.434 121.719 121.223 0.102 0.000 2.349 278 L HA 0.744 5.084 4.340 -0.001 0.000 0.278 278 L C -0.624 176.325 176.870 0.131 0.000 0.996 278 L CA -0.818 54.079 54.840 0.094 0.000 0.825 278 L CB 1.506 43.605 42.059 0.066 0.000 1.243 278 L HN 0.605 nan 8.230 nan 0.000 0.412 279 L N 5.646 126.955 121.223 0.144 0.000 2.275 279 L HA 0.517 4.856 4.340 -0.001 0.000 0.288 279 L C -0.801 176.203 176.870 0.223 0.000 1.046 279 L CA -0.298 54.665 54.840 0.206 0.000 0.805 279 L CB 0.342 42.485 42.059 0.140 0.000 1.193 279 L HN 0.615 nan 8.230 nan 0.000 0.426 280 K N 5.860 126.419 120.400 0.265 0.000 2.324 280 K HA 0.492 4.811 4.320 -0.001 0.000 0.253 280 K C -1.791 175.013 176.600 0.339 0.000 0.932 280 K CA -0.690 55.721 56.287 0.206 0.000 0.799 280 K CB 2.405 34.968 32.500 0.105 0.000 1.154 280 K HN 0.574 nan 8.250 nan 0.000 0.425 281 Y N -0.920 119.439 120.300 0.098 0.000 2.482 281 Y HA 0.297 4.847 4.550 -0.000 0.000 0.334 281 Y C 0.047 175.985 175.900 0.062 0.000 1.091 281 Y CA -1.065 57.102 58.100 0.111 0.000 1.027 281 Y CB 1.083 39.620 38.460 0.127 0.000 1.306 281 Y HN 0.810 nan 8.280 nan 0.000 0.446 282 E N 0.803 121.044 120.200 0.069 0.000 3.333 282 E HA -0.295 4.055 4.350 -0.001 0.000 0.342 282 E C -0.609 175.923 176.600 -0.114 0.000 1.501 282 E CA 1.800 58.190 56.400 -0.018 0.000 1.770 282 E CB -0.842 28.859 29.700 0.002 0.000 1.817 282 E HN 0.913 nan 8.360 nan 0.000 0.485 283 D N 1.923 122.230 120.400 -0.156 0.000 2.358 283 D HA 0.164 4.804 4.640 -0.001 0.000 0.224 283 D C -0.204 175.967 176.300 -0.215 0.000 1.123 283 D CA 0.519 54.434 54.000 -0.142 0.000 0.833 283 D CB 0.141 40.886 40.800 -0.091 0.000 0.946 283 D HN 0.102 nan 8.370 nan 0.000 0.505 284 K N -0.254 119.902 120.400 -0.408 0.000 2.166 284 K HA 0.569 4.888 4.320 -0.001 0.000 0.245 284 K C -0.130 176.267 176.600 -0.339 0.000 0.967 284 K CA -0.503 55.507 56.287 -0.461 0.000 0.863 284 K CB 2.106 34.131 32.500 -0.792 0.000 1.107 284 K HN -0.252 nan 8.250 nan 0.000 0.436 285 T N 0.450 114.903 114.554 -0.169 0.000 2.893 285 T HA 0.339 4.689 4.350 -0.001 0.000 0.293 285 T C -1.700 173.006 174.700 0.010 0.000 1.027 285 T CA -0.459 61.612 62.100 -0.047 0.000 0.988 285 T CB 1.073 69.920 68.868 -0.034 0.000 1.043 285 T HN 0.680 nan 8.240 nan 0.000 0.461 286 C N 6.205 125.544 119.300 0.065 0.000 2.522 286 C HA 0.634 5.094 4.460 -0.001 0.000 0.344 286 C C -2.884 172.125 174.990 0.033 0.000 1.104 286 C CA -1.840 57.212 59.018 0.056 0.000 1.317 286 C CB 0.449 28.281 27.740 0.152 0.000 1.896 286 C HN 0.593 nan 8.230 nan 0.000 0.443 287 P HA 0.416 nan 4.420 nan 0.000 0.275 287 P C -1.010 176.293 177.300 0.005 0.000 1.227 287 P CA 0.166 63.263 63.100 -0.005 0.000 0.781 287 P CB 0.509 32.190 31.700 -0.032 0.000 0.906 288 L N 3.479 124.745 121.223 0.072 0.000 2.354 288 L HA 0.679 5.019 4.340 -0.001 0.000 0.269 288 L C 0.375 177.324 176.870 0.132 0.000 1.005 288 L CA -0.748 54.176 54.840 0.140 0.000 0.819 288 L CB 1.934 44.113 42.059 0.202 0.000 1.311 288 L HN 0.396 nan 8.230 nan 0.000 0.423 289 K N 1.152 121.646 120.400 0.158 0.000 2.556 289 K HA 0.371 4.691 4.320 -0.001 0.000 0.274 289 K C -1.284 175.410 176.600 0.158 0.000 0.966 289 K CA -1.091 55.273 56.287 0.128 0.000 0.865 289 K CB 2.320 34.872 32.500 0.086 0.000 1.444 289 K HN 0.373 nan 8.250 nan 0.000 0.433 290 K N 0.375 120.853 120.400 0.131 0.000 2.504 290 K HA -0.017 4.303 4.320 -0.001 0.000 0.278 290 K C 0.666 177.400 176.600 0.223 0.000 1.025 290 K CA 2.173 58.556 56.287 0.161 0.000 1.093 290 K CB -0.378 32.148 32.500 0.043 0.000 0.873 290 K HN 0.910 nan 8.250 nan 0.000 0.483 291 G N 3.212 112.199 108.800 0.312 0.000 2.213 291 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.226 291 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.226 291 G C -0.376 174.601 174.900 0.128 0.000 0.992 291 G CA 0.034 45.303 45.100 0.282 0.000 0.632 291 G HN 0.699 nan 8.290 nan 0.000 0.511 292 D N 1.282 121.745 120.400 0.104 0.000 2.345 292 D HA 0.546 5.186 4.640 -0.001 0.000 0.247 292 D C 0.072 176.320 176.300 -0.087 0.000 1.108 292 D CA 0.354 54.481 54.000 0.212 0.000 0.894 292 D CB 0.468 41.556 40.800 0.480 0.000 1.203 292 D HN 0.417 nan 8.370 nan 0.000 0.430 293 H N 1.675 120.989 119.070 0.406 0.000 2.667 293 H HA 0.449 5.005 4.556 -0.000 0.000 0.353 293 H C -0.509 174.935 175.328 0.193 0.000 1.072 293 H CA -0.569 55.584 56.048 0.175 0.000 1.214 293 H CB 1.250 31.061 29.762 0.083 0.000 1.600 293 H HN 0.370 nan 8.280 nan 0.000 0.527 294 F N 0.115 120.029 119.950 -0.059 0.000 2.713 294 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 294 F C -1.792 173.918 175.800 -0.151 0.000 1.141 294 F CA -1.151 56.678 58.000 -0.286 0.000 0.939 294 F CB 1.313 39.742 39.000 -0.951 0.000 1.325 294 F HN 0.237 nan 8.300 nan 0.000 0.453 295 I N 2.787 123.388 120.570 0.053 0.000 2.433 295 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 295 I C -1.007 175.170 176.117 0.101 0.000 1.001 295 I CA -0.849 60.501 61.300 0.083 0.000 1.119 295 I CB 1.999 40.074 38.000 0.125 0.000 1.289 295 I HN 0.487 nan 8.210 nan 0.000 0.438 296 L N 8.568 129.859 121.223 0.114 0.000 2.257 296 L HA 0.422 4.762 4.340 -0.001 0.000 0.290 296 L C -2.065 174.851 176.870 0.076 0.000 1.044 296 L CA -1.773 53.094 54.840 0.045 0.000 0.810 296 L CB 0.910 42.989 42.059 0.033 0.000 1.193 296 L HN 0.285 nan 8.230 nan 0.000 0.425 297 P HA 0.009 nan 4.420 nan 0.000 0.271 297 P C 0.419 177.748 177.300 0.048 0.000 1.244 297 P CA -0.210 62.877 63.100 -0.022 0.000 0.793 297 P CB 1.117 32.759 31.700 -0.096 0.000 0.984 298 A N 0.921 123.781 122.820 0.066 0.000 1.903 298 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 298 A C 1.403 179.020 177.584 0.055 0.000 1.191 298 A CA 1.603 53.694 52.037 0.090 0.000 0.638 298 A CB -0.852 18.203 19.000 0.092 0.000 0.823 298 A HN 0.578 nan 8.150 nan 0.000 0.451 302 D N 0.546 121.063 120.400 0.195 0.000 2.449 302 D HA 0.425 5.065 4.640 -0.001 0.000 0.236 302 D C -0.154 176.320 176.300 0.289 0.000 1.149 302 D CA 0.835 54.935 54.000 0.165 0.000 0.878 302 D CB 0.080 40.903 40.800 0.038 0.000 1.198 302 D HN 0.352 nan 8.370 nan 0.000 0.446 303 F N -2.196 117.783 119.950 0.049 0.000 2.715 303 F HA 0.688 5.215 4.527 -0.001 0.000 0.318 303 F C -0.467 175.358 175.800 0.041 0.000 1.141 303 F CA -1.103 56.950 58.000 0.089 0.000 0.950 303 F CB 1.236 40.302 39.000 0.110 0.000 1.374 303 F HN 0.218 nan 8.300 nan 0.000 0.477 304 T N -0.734 113.943 114.554 0.205 0.000 2.906 304 T HA 0.797 5.146 4.350 -0.001 0.000 0.295 304 T C -1.182 173.649 174.700 0.219 0.000 1.075 304 T CA -0.681 61.453 62.100 0.056 0.000 1.005 304 T CB 1.953 70.841 68.868 0.034 0.000 1.136 304 T HN 0.770 nan 8.240 nan 0.000 0.498 305 I N 1.457 122.106 120.570 0.132 0.000 2.447 305 I HA 0.453 4.623 4.170 -0.001 0.000 0.287 305 I C -0.385 175.792 176.117 0.099 0.000 1.023 305 I CA -0.808 60.599 61.300 0.179 0.000 1.083 305 I CB 2.068 40.209 38.000 0.235 0.000 1.245 305 I HN 0.610 nan 8.210 nan 0.000 0.434 306 K N 5.557 126.016 120.400 0.097 0.000 2.274 306 K HA 0.803 5.122 4.320 -0.001 0.000 0.262 306 K C -0.325 176.318 176.600 0.071 0.000 0.961 306 K CA -0.228 56.098 56.287 0.066 0.000 0.833 306 K CB 1.807 34.338 32.500 0.052 0.000 1.102 306 K HN 0.892 nan 8.250 nan 0.000 0.436 307 G N 1.145 109.983 108.800 0.063 0.000 2.339 307 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.275 307 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.275 307 G C -1.438 173.502 174.900 0.067 0.000 1.323 307 G CA -0.848 44.291 45.100 0.065 0.000 0.927 307 G HN 0.363 nan 8.290 nan 0.000 0.486 308 T N 0.875 115.471 114.554 0.071 0.000 2.912 308 T HA 0.600 4.950 4.350 -0.001 0.000 0.326 308 T C -0.116 174.639 174.700 0.092 0.000 1.080 308 T CA 0.373 62.517 62.100 0.073 0.000 1.000 308 T CB -0.440 68.462 68.868 0.057 0.000 1.008 308 T HN 1.642 nan 8.240 nan 0.000 0.473 309 C N 1.012 120.382 119.300 0.117 0.000 3.288 309 C HA 0.918 5.378 4.460 -0.001 0.000 0.318 309 C C -0.464 174.627 174.990 0.169 0.000 1.356 309 C CA -0.858 58.246 59.018 0.143 0.000 1.359 309 C CB 1.339 29.181 27.740 0.170 0.000 1.688 309 C HN 0.604 nan 8.230 nan 0.000 0.467 310 T N 2.177 116.836 114.554 0.176 0.000 2.841 310 T HA 0.728 5.078 4.350 -0.001 0.000 0.285 310 T C -0.924 173.884 174.700 0.180 0.000 0.991 310 T CA -0.210 62.000 62.100 0.183 0.000 0.966 310 T CB 1.185 70.150 68.868 0.163 0.000 0.962 310 T HN 0.617 nan 8.240 nan 0.000 0.438 311 L N 3.215 124.544 121.223 0.177 0.000 2.341 311 L HA 0.646 4.986 4.340 -0.001 0.000 0.267 311 L C -0.681 176.146 176.870 -0.072 0.000 1.009 311 L CA -0.902 53.978 54.840 0.067 0.000 0.819 311 L CB 1.574 43.668 42.059 0.058 0.000 1.323 311 L HN 0.481 nan 8.230 nan 0.000 0.425 312 I N 2.560 123.058 120.570 -0.120 0.000 2.378 312 I HA 0.552 4.722 4.170 -0.001 0.000 0.291 312 I C -0.398 175.575 176.117 -0.240 0.000 0.992 312 I CA -0.492 60.722 61.300 -0.144 0.000 1.154 312 I CB 1.753 39.710 38.000 -0.071 0.000 1.315 312 I HN 0.193 nan 8.210 nan 0.000 0.448 313 V N 5.265 124.997 119.914 -0.303 0.000 2.823 313 V HA 0.729 4.848 4.120 -0.001 0.000 0.312 313 V C -0.089 175.973 176.094 -0.053 0.000 1.072 313 V CA -0.518 61.566 62.300 -0.361 0.000 0.937 313 V CB 2.290 33.577 31.823 -0.893 0.000 1.013 313 V HN 0.913 nan 8.190 nan 0.000 0.430 314 S N 2.014 117.703 115.700 -0.019 0.000 2.618 314 S HA 0.963 5.432 4.470 -0.001 0.000 0.277 314 S C -1.072 173.584 174.600 0.094 0.000 1.138 314 S CA -0.730 57.505 58.200 0.057 0.000 0.844 314 S CB 2.439 65.632 63.200 -0.013 0.000 1.127 314 S HN 1.354 nan 8.310 nan 0.000 0.474 315 H N -1.017 118.090 119.070 0.061 0.000 2.981 315 H HA 0.697 5.252 4.556 -0.001 0.000 0.327 315 H C -0.432 174.857 175.328 -0.065 0.000 1.342 315 H CA -1.042 54.929 56.048 -0.128 0.000 1.123 315 H CB 0.159 29.825 29.762 -0.160 0.000 1.851 315 H HN 0.874 nan 8.280 nan 0.000 0.531 316 I N 0.000 120.574 120.570 0.007 0.000 2.984 316 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 316 I CA 0.000 61.334 61.300 0.056 0.000 1.566 316 I CB 0.000 38.011 38.000 0.018 0.000 1.214 316 I HN 0.000 nan 8.210 nan 0.000 0.494