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 1szu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE GGFYASSPAF MQRLRALCDE HGIMLIADEA QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.485 175.510 -0.042 0.000 1.280 2 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 3 S N -0.141 115.516 115.700 -0.072 0.000 2.536 3 S HA 0.464 4.935 4.470 0.002 0.000 0.287 3 S C 0.551 175.110 174.600 -0.069 0.000 1.101 3 S CA -0.384 57.791 58.200 -0.040 0.000 0.950 3 S CB 1.406 64.586 63.200 -0.034 0.000 1.056 3 S HN 0.103 nan 8.310 nan 0.000 0.481 4 N N 3.227 121.930 118.700 0.004 0.000 2.061 4 N HA -0.139 4.602 4.740 0.002 0.000 0.193 4 N C 1.555 177.066 175.510 0.003 0.000 1.030 4 N CA 1.391 54.471 53.050 0.050 0.000 0.856 4 N CB -0.378 38.190 38.487 0.134 0.000 1.023 4 N HN 0.752 nan 8.380 nan 0.000 0.424 5 K N 1.318 121.719 120.400 0.002 0.000 2.057 5 K HA -0.120 4.201 4.320 0.002 0.000 0.207 5 K C 1.676 178.247 176.600 -0.048 0.000 1.049 5 K CA 1.239 57.523 56.287 -0.005 0.000 0.931 5 K CB 0.059 32.559 32.500 0.000 0.000 0.714 5 K HN 0.251 nan 8.250 nan 0.000 0.440 6 E N 0.625 120.777 120.200 -0.081 0.000 2.051 6 E HA -0.197 4.154 4.350 0.002 0.000 0.192 6 E C 2.131 178.625 176.600 -0.177 0.000 0.991 6 E CA 1.294 57.631 56.400 -0.105 0.000 0.799 6 E CB -0.113 29.526 29.700 -0.103 0.000 0.748 6 E HN 0.303 nan 8.360 nan 0.000 0.449 7 L N 0.315 121.339 121.223 -0.332 0.000 2.083 7 L HA -0.172 4.169 4.340 0.002 0.000 0.209 7 L C 2.543 179.196 176.870 -0.361 0.000 1.083 7 L CA 0.624 55.069 54.840 -0.657 0.000 0.752 7 L CB -0.312 40.792 42.059 -1.592 0.000 0.899 7 L HN 0.231 nan 8.230 nan 0.000 0.433 8 M N -0.696 118.850 119.600 -0.091 0.000 2.229 8 M HA -0.176 4.305 4.480 0.002 0.000 0.264 8 M C 2.187 178.515 176.300 0.046 0.000 1.063 8 M CA 1.595 56.967 55.300 0.119 0.000 1.114 8 M CB -0.858 31.821 32.600 0.132 0.000 1.387 8 M HN 0.344 nan 8.290 nan 0.000 0.420 9 Q N -0.360 119.433 119.800 -0.011 0.000 2.046 9 Q HA -0.116 4.224 4.340 0.002 0.000 0.200 9 Q C 2.170 178.165 176.000 -0.008 0.000 0.975 9 Q CA 1.219 57.017 55.803 -0.009 0.000 0.836 9 Q CB -0.129 28.595 28.738 -0.023 0.000 0.896 9 Q HN 0.478 nan 8.270 nan 0.000 0.428 10 R N 0.354 120.834 120.500 -0.033 0.000 2.120 10 R HA -0.109 4.232 4.340 0.002 0.000 0.234 10 R C 2.350 178.663 176.300 0.021 0.000 1.123 10 R CA 1.055 57.141 56.100 -0.022 0.000 0.975 10 R CB -0.218 30.046 30.300 -0.060 0.000 0.866 10 R HN 0.159 nan 8.270 nan 0.000 0.446 11 R N 0.874 121.410 120.500 0.060 0.000 2.070 11 R HA -0.137 4.204 4.340 0.002 0.000 0.233 11 R C 2.193 178.533 176.300 0.067 0.000 1.137 11 R CA 2.133 58.301 56.100 0.114 0.000 0.945 11 R CB -0.252 30.174 30.300 0.210 0.000 0.845 11 R HN 0.285 nan 8.270 nan 0.000 0.430 12 S N -0.001 115.729 115.700 0.050 0.000 2.442 12 S HA -0.118 4.353 4.470 0.002 0.000 0.236 12 S C 1.719 176.333 174.600 0.022 0.000 1.007 12 S CA 0.769 58.987 58.200 0.031 0.000 0.965 12 S CB 0.014 63.227 63.200 0.022 0.000 0.773 12 S HN 0.336 nan 8.310 nan 0.000 0.504 13 Q N 0.708 120.521 119.800 0.021 0.000 2.250 13 Q HA 0.378 4.719 4.340 0.002 0.000 0.200 13 Q C 2.128 178.139 176.000 0.019 0.000 0.941 13 Q CA 1.414 57.226 55.803 0.015 0.000 0.872 13 Q CB -0.364 28.379 28.738 0.008 0.000 0.965 13 Q HN 0.726 nan 8.270 nan 0.000 0.480 14 A N -0.746 122.090 122.820 0.027 0.000 2.259 14 A HA 0.318 4.639 4.320 0.002 0.000 0.213 14 A C 0.760 178.364 177.584 0.034 0.000 1.209 14 A CA -0.094 51.961 52.037 0.029 0.000 0.910 14 A CB 0.640 19.659 19.000 0.032 0.000 0.946 14 A HN 0.167 nan 8.150 nan 0.000 0.497 15 I N 1.728 122.321 120.570 0.038 0.000 2.569 15 I HA 0.329 4.500 4.170 0.002 0.000 0.296 15 I C -2.385 173.749 176.117 0.027 0.000 1.028 15 I CA -2.475 58.847 61.300 0.036 0.000 1.082 15 I CB 2.196 40.225 38.000 0.048 0.000 1.264 15 I HN 0.029 nan 8.210 nan 0.000 0.429 16 P HA 0.085 nan 4.420 nan 0.000 0.268 16 P C 0.138 177.446 177.300 0.013 0.000 1.205 16 P CA -0.350 62.760 63.100 0.017 0.000 0.771 16 P CB 0.634 32.344 31.700 0.017 0.000 0.858 17 R N 1.662 122.167 120.500 0.007 0.000 2.285 17 R HA -0.031 4.310 4.340 0.002 0.000 0.213 17 R C 1.829 178.127 176.300 -0.004 0.000 1.068 17 R CA 1.295 57.395 56.100 0.000 0.000 1.004 17 R CB -1.337 28.960 30.300 -0.005 0.000 0.873 17 R HN 0.505 nan 8.270 nan 0.000 0.467 18 G N 1.330 110.132 108.800 0.002 0.000 2.448 18 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 18 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 18 G C 0.528 175.434 174.900 0.009 0.000 1.127 18 G CA 0.317 45.420 45.100 0.005 0.000 0.766 18 G HN 0.167 nan 8.290 nan 0.000 0.552 19 V N 2.142 122.061 119.914 0.008 0.000 2.352 19 V HA 0.463 4.584 4.120 0.002 0.000 0.253 19 V C 1.328 177.416 176.094 -0.011 0.000 1.083 19 V CA -0.609 61.694 62.300 0.005 0.000 0.993 19 V CB 0.105 31.930 31.823 0.003 0.000 1.111 19 V HN 0.271 nan 8.190 nan 0.000 0.490 20 G N 3.725 112.515 108.800 -0.016 0.000 2.690 20 G HA2 0.280 4.241 3.960 0.002 0.000 0.239 20 G HA3 0.280 4.241 3.960 0.002 0.000 0.239 20 G C -0.165 174.703 174.900 -0.053 0.000 1.233 20 G CA -0.042 45.034 45.100 -0.039 0.000 0.847 20 G HN 0.657 nan 8.290 nan 0.000 0.588 21 Q N 0.272 120.029 119.800 -0.072 0.000 2.695 21 Q HA 0.272 4.613 4.340 0.002 0.000 0.246 21 Q C 1.140 177.061 176.000 -0.132 0.000 0.961 21 Q CA -0.657 55.093 55.803 -0.089 0.000 0.708 21 Q CB 0.679 29.378 28.738 -0.065 0.000 1.282 21 Q HN 0.314 nan 8.270 nan 0.000 0.482 22 I N 1.318 121.784 120.570 -0.174 0.000 2.118 22 I HA -0.189 3.982 4.170 0.002 0.000 0.241 22 I C 0.472 176.271 176.117 -0.531 0.000 1.070 22 I CA 1.417 62.514 61.300 -0.340 0.000 1.327 22 I CB -0.782 37.006 38.000 -0.355 0.000 1.034 22 I HN 0.560 nan 8.210 nan 0.000 0.405 23 H N 2.083 121.095 119.070 -0.097 0.000 2.539 23 H HA 0.277 4.834 4.556 0.002 0.000 0.332 23 H C -2.026 173.243 175.328 -0.098 0.000 1.031 23 H CA -2.038 53.949 56.048 -0.102 0.000 1.206 23 H CB 1.559 31.236 29.762 -0.142 0.000 1.446 23 H HN 0.044 nan 8.280 nan 0.000 0.496 24 P HA 0.248 nan 4.420 nan 0.000 0.230 24 P C -0.399 176.957 177.300 0.094 0.000 1.791 24 P CA 0.227 63.361 63.100 0.056 0.000 1.020 24 P CB -0.292 31.442 31.700 0.057 0.000 1.977 25 I N 1.615 122.206 120.570 0.035 0.000 2.656 25 I HA 0.334 4.505 4.170 0.002 0.000 0.292 25 I C -0.585 175.517 176.117 -0.025 0.000 1.144 25 I CA -1.000 60.324 61.300 0.039 0.000 1.038 25 I CB 2.138 40.045 38.000 -0.155 0.000 1.244 25 I HN -0.120 nan 8.210 nan 0.000 0.420 26 F N 4.380 124.308 119.950 -0.036 0.000 2.332 26 F HA 0.545 5.073 4.527 0.002 0.000 0.368 26 F C 0.838 176.625 175.800 -0.022 0.000 1.110 26 F CA -0.554 57.431 58.000 -0.024 0.000 1.087 26 F CB 1.361 40.360 39.000 -0.002 0.000 1.235 26 F HN 0.450 nan 8.300 nan 0.000 0.470 27 A N 2.681 125.503 122.820 0.003 0.000 2.477 27 A HA 0.159 4.480 4.320 0.002 0.000 0.246 27 A C 0.878 178.510 177.584 0.080 0.000 1.078 27 A CA 0.106 52.146 52.037 0.005 0.000 0.770 27 A CB 0.236 19.190 19.000 -0.077 0.000 1.011 27 A HN 0.821 nan 8.150 nan 0.000 0.494 28 D N 0.485 120.955 120.400 0.116 0.000 2.615 28 D HA 0.100 4.741 4.640 0.002 0.000 0.259 28 D C 0.763 177.117 176.300 0.091 0.000 0.999 28 D CA 0.864 54.930 54.000 0.111 0.000 0.938 28 D CB 0.238 41.111 40.800 0.122 0.000 1.121 28 D HN 0.734 nan 8.370 nan 0.000 0.487 29 R N -0.686 119.899 120.500 0.143 0.000 2.781 29 R HA 0.844 5.184 4.340 0.002 0.000 0.269 29 R C -1.641 174.802 176.300 0.238 0.000 1.025 29 R CA -1.111 55.070 56.100 0.135 0.000 0.914 29 R CB 1.612 31.952 30.300 0.066 0.000 1.236 29 R HN -0.009 nan 8.270 nan 0.000 0.465 30 A N 0.422 123.344 122.820 0.171 0.000 2.612 30 A HA 0.626 4.947 4.320 0.002 0.000 0.293 30 A C -1.671 176.040 177.584 0.212 0.000 1.075 30 A CA -0.672 51.421 52.037 0.093 0.000 0.680 30 A CB 2.319 20.962 19.000 -0.595 0.000 1.279 30 A HN 0.826 nan 8.150 nan 0.000 0.411 31 E N 1.297 121.650 120.200 0.255 0.000 2.367 31 E HA 0.359 4.710 4.350 0.002 0.000 0.292 31 E C 0.211 176.936 176.600 0.209 0.000 0.900 31 E CA 0.108 56.664 56.400 0.259 0.000 0.807 31 E CB 0.801 30.690 29.700 0.314 0.000 1.337 31 E HN 1.015 nan 8.360 nan 0.000 0.394 32 N N 2.040 120.864 118.700 0.208 0.000 1.911 32 N HA -0.338 4.403 4.740 0.002 0.000 0.160 32 N C 0.301 175.919 175.510 0.181 0.000 0.585 32 N CA 2.319 55.458 53.050 0.148 0.000 1.293 32 N CB -1.169 37.365 38.487 0.079 0.000 1.355 32 N HN 0.560 nan 8.380 nan 0.000 0.425 33 C N 1.973 121.343 119.300 0.116 0.000 2.906 33 C HA 0.359 4.820 4.460 0.002 0.000 0.274 33 C C 0.458 175.473 174.990 0.042 0.000 1.257 33 C CA -0.401 58.683 59.018 0.110 0.000 1.695 33 C CB -1.222 26.569 27.740 0.084 0.000 1.958 33 C HN 0.245 nan 8.230 nan 0.000 0.619 34 R N 0.582 121.052 120.500 -0.049 0.000 2.474 34 R HA 0.710 5.051 4.340 0.002 0.000 0.295 34 R C -1.188 174.829 176.300 -0.472 0.000 0.980 34 R CA -0.124 55.762 56.100 -0.357 0.000 0.934 34 R CB 1.703 31.651 30.300 -0.585 0.000 1.101 34 R HN 0.016 nan 8.270 nan 0.000 0.469 35 V N 2.280 121.837 119.914 -0.596 0.000 2.760 35 V HA 0.433 4.554 4.120 0.002 0.000 0.309 35 V C -0.865 175.010 176.094 -0.365 0.000 1.077 35 V CA -0.959 61.115 62.300 -0.376 0.000 0.910 35 V CB 2.388 34.060 31.823 -0.250 0.000 1.008 35 V HN 0.673 nan 8.190 nan 0.000 0.424 36 W N 2.553 123.880 121.300 0.045 0.000 2.587 36 W HA 0.455 5.116 4.660 0.002 0.000 0.324 36 W C -0.345 176.233 176.519 0.098 0.000 1.040 36 W CA -0.623 56.785 57.345 0.105 0.000 1.222 36 W CB 2.328 31.813 29.460 0.041 0.000 1.381 36 W HN 0.830 nan 8.180 nan 0.000 0.483 37 D N -0.859 119.755 120.400 0.357 0.000 2.478 37 D HA 0.171 4.812 4.640 0.002 0.000 0.269 37 D C 1.172 177.600 176.300 0.213 0.000 1.232 37 D CA -0.500 53.644 54.000 0.240 0.000 1.059 37 D CB 0.192 41.138 40.800 0.243 0.000 1.104 37 D HN 0.106 nan 8.370 nan 0.000 0.566 38 V N -3.095 116.923 119.914 0.172 0.000 3.078 38 V HA -0.080 4.041 4.120 0.002 0.000 0.265 38 V C 1.288 177.438 176.094 0.095 0.000 1.122 38 V CA 1.383 63.755 62.300 0.120 0.000 1.141 38 V CB -1.177 30.700 31.823 0.090 0.000 0.735 38 V HN 0.538 nan 8.190 nan 0.000 0.498 39 E N 0.525 120.796 120.200 0.117 0.000 2.474 39 E HA 0.364 4.715 4.350 0.002 0.000 0.195 39 E C 1.689 178.350 176.600 0.103 0.000 1.039 39 E CA 0.450 56.905 56.400 0.091 0.000 0.881 39 E CB 0.429 30.183 29.700 0.089 0.000 0.970 39 E HN 0.778 nan 8.360 nan 0.000 0.486 40 G N 2.328 111.218 108.800 0.151 0.000 2.176 40 G HA2 -0.349 3.612 3.960 0.002 0.000 0.253 40 G HA3 -0.349 3.612 3.960 0.002 0.000 0.253 40 G C 0.367 175.408 174.900 0.235 0.000 0.979 40 G CA 0.310 45.519 45.100 0.182 0.000 0.641 40 G HN 0.263 nan 8.290 nan 0.000 0.530 41 R N 0.945 121.549 120.500 0.173 0.000 2.641 41 R HA 0.480 4.821 4.340 0.002 0.000 0.269 41 R C 0.016 176.289 176.300 -0.045 0.000 1.074 41 R CA -0.074 56.034 56.100 0.013 0.000 1.133 41 R CB 0.394 30.634 30.300 -0.100 0.000 1.029 41 R HN 0.385 nan 8.270 nan 0.000 0.488 42 E N 2.345 122.355 120.200 -0.316 0.000 2.179 42 E HA 0.244 4.595 4.350 0.002 0.000 0.275 42 E C -1.626 174.583 176.600 -0.652 0.000 0.945 42 E CA -0.677 55.411 56.400 -0.521 0.000 0.792 42 E CB 0.882 30.323 29.700 -0.431 0.000 1.125 42 E HN 0.443 nan 8.360 nan 0.000 0.397 43 Y N 1.753 121.788 120.300 -0.442 0.000 2.545 43 Y HA 0.369 4.920 4.550 0.002 0.000 0.348 43 Y C -0.559 175.157 175.900 -0.308 0.000 1.002 43 Y CA -1.093 56.821 58.100 -0.310 0.000 1.039 43 Y CB 1.305 39.612 38.460 -0.256 0.000 1.271 43 Y HN 0.414 nan 8.280 nan 0.000 0.467 44 L N 2.853 124.038 121.223 -0.062 0.000 2.264 44 L HA 0.446 4.787 4.340 0.002 0.000 0.289 44 L C -0.615 176.274 176.870 0.032 0.000 1.044 44 L CA -0.340 54.472 54.840 -0.047 0.000 0.807 44 L CB 0.643 42.645 42.059 -0.095 0.000 1.192 44 L HN 0.596 nan 8.230 nan 0.000 0.425 45 D N 4.167 124.633 120.400 0.110 0.000 2.411 45 D HA 0.116 4.757 4.640 0.002 0.000 0.225 45 D C 0.002 176.485 176.300 0.306 0.000 1.156 45 D CA 0.007 54.098 54.000 0.151 0.000 0.874 45 D CB 0.213 41.100 40.800 0.144 0.000 1.034 45 D HN 0.421 nan 8.370 nan 0.000 0.502 46 F N 1.970 121.899 119.950 -0.035 0.000 2.660 46 F HA 0.310 4.838 4.527 0.002 0.000 0.302 46 F C 1.637 177.425 175.800 -0.021 0.000 1.103 46 F CA -0.310 57.676 58.000 -0.023 0.000 1.340 46 F CB 0.120 39.105 39.000 -0.025 0.000 1.048 46 F HN 0.492 nan 8.300 nan 0.000 0.551 47 A N -0.825 122.066 122.820 0.118 0.000 2.055 47 A HA 0.455 4.776 4.320 0.002 0.000 0.205 47 A C 1.989 179.583 177.584 0.017 0.000 1.235 47 A CA 0.653 52.723 52.037 0.055 0.000 0.822 47 A CB -0.743 18.285 19.000 0.046 0.000 0.903 47 A HN 0.413 nan 8.150 nan 0.000 0.473 48 G N -0.796 108.006 108.800 0.004 0.000 2.283 48 G HA2 0.138 4.098 3.960 0.002 0.000 0.280 48 G HA3 0.138 4.098 3.960 0.002 0.000 0.280 48 G C 1.468 176.321 174.900 -0.077 0.000 1.029 48 G CA 0.875 45.938 45.100 -0.063 0.000 0.840 48 G HN 2.078 nan 8.290 nan 0.000 0.505 49 G N -0.509 108.270 108.800 -0.035 0.000 2.198 49 G HA2 -0.081 3.880 3.960 0.002 0.000 0.260 49 G HA3 -0.081 3.880 3.960 0.002 0.000 0.260 49 G C 0.704 175.590 174.900 -0.024 0.000 1.025 49 G CA 0.315 45.397 45.100 -0.030 0.000 0.769 49 G HN 2.155 nan 8.290 nan 0.000 0.507 50 I N -3.495 117.068 120.570 -0.012 0.000 6.738 50 I HA -0.171 4.000 4.170 0.002 0.000 0.126 50 I C 1.410 177.531 176.117 0.007 0.000 1.829 50 I CA 0.410 61.708 61.300 -0.003 0.000 2.040 50 I CB -1.960 36.029 38.000 -0.018 0.000 3.535 50 I HN 2.188 nan 8.210 nan 0.000 0.170 51 A N 1.679 124.507 122.820 0.013 0.000 2.847 51 A HA -0.210 4.111 4.320 0.002 0.000 0.263 51 A C 1.011 178.595 177.584 -0.000 0.000 1.391 51 A CA 1.363 53.408 52.037 0.014 0.000 0.866 51 A CB -1.761 17.259 19.000 0.034 0.000 1.057 51 A HN 0.882 nan 8.150 nan 0.000 0.673 52 V N -1.293 118.609 119.914 -0.020 0.000 3.431 52 V HA 0.151 4.272 4.120 0.002 0.000 0.253 52 V C 1.283 177.353 176.094 -0.040 0.000 1.184 52 V CA 1.520 63.808 62.300 -0.021 0.000 1.104 52 V CB 0.142 31.945 31.823 -0.034 0.000 0.799 52 V HN 0.560 nan 8.190 nan 0.000 0.462 53 L N 0.732 121.906 121.223 -0.083 0.000 3.048 53 L HA 0.338 4.679 4.340 0.002 0.000 0.234 53 L C 1.216 178.046 176.870 -0.067 0.000 1.318 53 L CA 0.094 54.864 54.840 -0.117 0.000 1.109 53 L CB -0.620 41.260 42.059 -0.299 0.000 1.480 53 L HN 0.264 nan 8.230 nan 0.000 0.495 54 N N -0.002 118.693 118.700 -0.008 0.000 2.364 54 N HA -0.136 4.605 4.740 0.002 0.000 0.183 54 N C 1.261 176.737 175.510 -0.055 0.000 1.022 54 N CA 1.552 54.603 53.050 0.002 0.000 0.883 54 N CB 0.211 38.772 38.487 0.122 0.000 0.965 54 N HN 0.474 nan 8.380 nan 0.000 0.438 55 T N -2.297 112.243 114.554 -0.023 0.000 3.105 55 T HA 0.427 4.778 4.350 0.002 0.000 0.253 55 T C 0.798 175.544 174.700 0.077 0.000 1.047 55 T CA -0.124 61.966 62.100 -0.017 0.000 0.944 55 T CB 0.590 69.434 68.868 -0.039 0.000 1.016 55 T HN 0.271 nan 8.240 nan 0.000 0.544 56 G N 1.354 110.159 108.800 0.008 0.000 2.781 56 G HA2 -0.156 3.804 3.960 0.002 0.000 0.683 56 G HA3 -0.156 3.804 3.960 0.002 0.000 0.683 56 G C -0.843 174.067 174.900 0.016 0.000 1.390 56 G CA -0.978 44.126 45.100 0.007 0.000 0.850 56 G HN 0.573 nan 8.290 nan 0.000 0.557 57 H N 0.491 119.599 119.070 0.064 0.000 2.848 57 H HA 0.258 4.815 4.556 0.002 0.000 0.317 57 H C 1.498 176.886 175.328 0.099 0.000 1.046 57 H CA 0.914 57.004 56.048 0.069 0.000 1.470 57 H CB 0.399 30.199 29.762 0.064 0.000 1.483 57 H HN 0.735 nan 8.280 nan 0.000 0.548 58 L N 3.183 124.550 121.223 0.240 0.000 3.823 58 L HA -0.254 4.087 4.340 0.002 0.000 0.525 58 L C 0.709 177.697 176.870 0.197 0.000 1.247 58 L CA 0.339 55.313 54.840 0.223 0.000 0.776 58 L CB -1.452 40.717 42.059 0.183 0.000 1.443 58 L HN 0.697 nan 8.230 nan 0.000 0.831 59 H N 2.463 121.604 119.070 0.118 0.000 2.964 59 H HA 0.055 4.611 4.556 0.002 0.000 0.328 59 H C -1.448 173.921 175.328 0.069 0.000 1.030 59 H CA -0.970 55.123 56.048 0.075 0.000 1.445 59 H CB 1.336 31.129 29.762 0.051 0.000 1.449 59 H HN 0.080 nan 8.280 nan 0.000 0.581 60 P HA -0.204 nan 4.420 nan 0.000 0.216 60 P C 1.396 178.806 177.300 0.183 0.000 1.154 60 P CA 1.492 64.623 63.100 0.051 0.000 0.865 60 P CB 0.413 32.074 31.700 -0.065 0.000 0.789 61 K N -0.578 120.062 120.400 0.400 0.000 2.057 61 K HA -0.044 4.277 4.320 0.002 0.000 0.207 61 K C 2.092 178.766 176.600 0.123 0.000 1.049 61 K CA 0.981 57.405 56.287 0.228 0.000 0.931 61 K CB -1.404 31.208 32.500 0.186 0.000 0.714 61 K HN 0.103 nan 8.250 nan 0.000 0.440 62 V N 1.260 121.264 119.914 0.150 0.000 2.295 62 V HA -0.196 3.925 4.120 0.002 0.000 0.246 62 V C 2.531 178.635 176.094 0.016 0.000 1.049 62 V CA 1.414 63.741 62.300 0.044 0.000 1.024 62 V CB -0.454 31.424 31.823 0.092 0.000 0.648 62 V HN -0.041 nan 8.190 nan 0.000 0.447 63 V N 0.352 120.325 119.914 0.099 0.000 2.343 63 V HA -0.244 3.877 4.120 0.002 0.000 0.247 63 V C 2.703 178.815 176.094 0.030 0.000 1.051 63 V CA 1.951 64.299 62.300 0.080 0.000 1.036 63 V CB -1.175 30.724 31.823 0.126 0.000 0.654 63 V HN 0.556 nan 8.190 nan 0.000 0.451 64 A N 0.011 122.855 122.820 0.040 0.000 1.933 64 A HA -0.105 4.216 4.320 0.002 0.000 0.218 64 A C 2.421 180.003 177.584 -0.004 0.000 1.175 64 A CA 2.091 54.142 52.037 0.022 0.000 0.628 64 A CB -0.717 18.302 19.000 0.033 0.000 0.814 64 A HN 0.563 nan 8.150 nan 0.000 0.444 65 A N -0.643 122.165 122.820 -0.020 0.000 1.873 65 A HA 0.019 4.340 4.320 0.002 0.000 0.215 65 A C 2.225 179.762 177.584 -0.078 0.000 1.186 65 A CA 1.680 53.690 52.037 -0.045 0.000 0.616 65 A CB -0.984 17.982 19.000 -0.056 0.000 0.823 65 A HN 0.375 nan 8.150 nan 0.000 0.442 66 V N 0.411 120.245 119.914 -0.133 0.000 2.332 66 V HA -0.298 3.823 4.120 0.002 0.000 0.248 66 V C 2.418 178.463 176.094 -0.082 0.000 1.055 66 V CA 2.411 64.600 62.300 -0.183 0.000 1.038 66 V CB -0.864 30.758 31.823 -0.335 0.000 0.651 66 V HN 0.660 nan 8.190 nan 0.000 0.450 67 E N 0.071 120.249 120.200 -0.038 0.000 2.153 67 E HA -0.169 4.182 4.350 0.002 0.000 0.194 67 E C 2.293 178.886 176.600 -0.010 0.000 0.988 67 E CA 1.211 57.606 56.400 -0.009 0.000 0.811 67 E CB -0.305 29.400 29.700 0.009 0.000 0.746 67 E HN 0.629 nan 8.360 nan 0.000 0.466 68 A N 1.223 124.033 122.820 -0.016 0.000 1.898 68 A HA -0.235 4.086 4.320 0.002 0.000 0.216 68 A C 2.167 179.742 177.584 -0.014 0.000 1.181 68 A CA 1.533 53.564 52.037 -0.010 0.000 0.620 68 A CB -0.401 18.594 19.000 -0.008 0.000 0.819 68 A HN 0.114 nan 8.150 nan 0.000 0.442 69 Q N 0.001 119.784 119.800 -0.028 0.000 2.170 69 Q HA -0.003 4.338 4.340 0.002 0.000 0.203 69 Q C 1.662 177.647 176.000 -0.025 0.000 0.976 69 Q CA 1.287 57.071 55.803 -0.031 0.000 0.858 69 Q CB -0.612 28.096 28.738 -0.051 0.000 0.907 69 Q HN 0.645 nan 8.270 nan 0.000 0.433 70 L N -0.037 121.174 121.223 -0.021 0.000 2.450 70 L HA -0.130 4.211 4.340 0.002 0.000 0.224 70 L C 1.627 178.497 176.870 -0.000 0.000 1.149 70 L CA 0.748 55.584 54.840 -0.007 0.000 0.816 70 L CB -0.184 41.877 42.059 0.003 0.000 0.932 70 L HN 0.103 nan 8.230 nan 0.000 0.449 71 K N -0.115 120.284 120.400 -0.001 0.000 2.361 71 K HA 0.012 4.333 4.320 0.002 0.000 0.196 71 K C 1.585 178.187 176.600 0.003 0.000 1.039 71 K CA 0.634 56.923 56.287 0.003 0.000 1.001 71 K CB 0.272 32.774 32.500 0.004 0.000 0.795 71 K HN 0.384 nan 8.250 nan 0.000 0.495 72 K N 0.235 120.634 120.400 -0.002 0.000 2.214 72 K HA 0.149 4.470 4.320 0.002 0.000 0.210 72 K C 0.372 176.969 176.600 -0.005 0.000 1.036 72 K CA 0.479 56.765 56.287 -0.001 0.000 0.958 72 K CB 0.198 32.697 32.500 -0.001 0.000 0.973 72 K HN -0.025 nan 8.250 nan 0.000 0.466 73 L N -3.370 117.841 121.223 -0.019 0.000 2.794 73 L HA 0.316 4.657 4.340 0.002 0.000 0.261 73 L C 0.043 176.888 176.870 -0.041 0.000 0.989 73 L CA -0.672 54.154 54.840 -0.024 0.000 0.900 73 L CB 1.633 43.670 42.059 -0.037 0.000 1.473 73 L HN 0.042 nan 8.230 nan 0.000 0.414 74 S N -1.530 114.164 115.700 -0.010 0.000 2.554 74 S HA 0.415 4.886 4.470 0.002 0.000 0.227 74 S C 0.078 174.711 174.600 0.055 0.000 1.050 74 S CA 0.782 58.985 58.200 0.005 0.000 0.927 74 S CB -0.302 62.922 63.200 0.039 0.000 0.859 74 S HN 1.166 nan 8.310 nan 0.000 0.494 75 H N -0.087 118.955 119.070 -0.047 0.000 3.123 75 H HA 0.500 5.057 4.556 0.002 0.000 0.346 75 H C 0.067 175.418 175.328 0.038 0.000 1.138 75 H CA 0.347 56.399 56.048 0.006 0.000 1.273 75 H CB 1.738 31.561 29.762 0.102 0.000 1.926 75 H HN 0.084 nan 8.280 nan 0.000 0.524 76 T N 0.419 114.621 114.554 -0.586 0.000 3.074 76 T HA 0.116 4.467 4.350 0.002 0.000 0.258 76 T C 0.230 174.716 174.700 -0.356 0.000 0.891 76 T CA 0.428 62.358 62.100 -0.282 0.000 0.867 76 T CB -0.614 68.251 68.868 -0.006 0.000 1.261 76 T HN 1.147 nan 8.240 nan 0.000 0.537 77 C N 1.861 120.850 119.300 -0.518 0.000 2.485 77 C HA -0.169 4.292 4.460 0.002 0.000 0.285 77 C C 1.081 176.137 174.990 0.111 0.000 0.796 77 C CA -0.492 58.487 59.018 -0.065 0.000 2.852 77 C CB -2.798 24.967 27.740 0.042 0.000 1.629 77 C HN 0.647 nan 8.230 nan 0.000 0.379 78 F N 3.567 123.559 119.950 0.069 0.000 2.082 78 F HA -0.279 4.249 4.527 0.002 0.000 0.298 78 F C 2.267 177.914 175.800 -0.255 0.000 1.091 78 F CA 2.752 60.582 58.000 -0.284 0.000 1.230 78 F CB -0.106 38.513 39.000 -0.634 0.000 0.983 78 F HN 0.867 nan 8.300 nan 0.000 0.485 79 Q N -0.793 118.987 119.800 -0.033 0.000 2.439 79 Q HA -0.110 4.231 4.340 0.002 0.000 0.211 79 Q C 1.704 177.613 176.000 -0.153 0.000 0.978 79 Q CA 1.661 57.403 55.803 -0.102 0.000 0.897 79 Q CB -0.586 28.167 28.738 0.025 0.000 0.956 79 Q HN 0.445 nan 8.270 nan 0.000 0.483 80 V N -0.074 119.759 119.914 -0.136 0.000 2.521 80 V HA 0.089 4.210 4.120 0.002 0.000 0.239 80 V C 0.392 176.391 176.094 -0.160 0.000 1.053 80 V CA 0.510 62.745 62.300 -0.108 0.000 1.073 80 V CB 0.355 32.151 31.823 -0.045 0.000 0.746 80 V HN 0.206 nan 8.190 nan 0.000 0.476 81 L N 0.534 121.649 121.223 -0.179 0.000 2.446 81 L HA 0.746 5.087 4.340 0.002 0.000 0.268 81 L C 0.113 176.802 176.870 -0.302 0.000 0.975 81 L CA -0.377 54.353 54.840 -0.183 0.000 0.848 81 L CB 0.922 42.944 42.059 -0.061 0.000 1.225 81 L HN 0.175 nan 8.230 nan 0.000 0.410 82 A N 3.466 125.938 122.820 -0.580 0.000 2.310 82 A HA 0.665 4.986 4.320 0.002 0.000 0.260 82 A C -1.085 176.323 177.584 -0.293 0.000 1.112 82 A CA 0.239 51.680 52.037 -0.992 0.000 0.804 82 A CB 0.272 18.569 19.000 -1.172 0.000 1.081 82 A HN 0.701 nan 8.150 nan 0.000 0.499 83 Y N -4.006 116.343 120.300 0.082 0.000 2.592 83 Y HA 0.496 5.047 4.550 0.002 0.000 0.334 83 Y C 0.330 176.374 175.900 0.240 0.000 1.136 83 Y CA -0.871 57.316 58.100 0.144 0.000 1.042 83 Y CB 0.580 39.126 38.460 0.143 0.000 1.325 83 Y HN 0.694 nan 8.280 nan 0.000 0.457 84 E N 1.007 121.390 120.200 0.306 0.000 2.077 84 E HA -0.098 4.253 4.350 0.002 0.000 0.193 84 E C -1.123 175.628 176.600 0.252 0.000 0.989 84 E CA 1.603 58.139 56.400 0.227 0.000 0.800 84 E CB -0.980 28.809 29.700 0.149 0.000 0.746 84 E HN 0.582 nan 8.360 nan 0.000 0.452 85 P HA -0.212 nan 4.420 nan 0.000 0.216 85 P C 1.082 178.534 177.300 0.253 0.000 1.150 85 P CA 1.190 64.434 63.100 0.240 0.000 0.843 85 P CB -0.133 31.704 31.700 0.227 0.000 0.787 86 Y N -0.019 120.394 120.300 0.189 0.000 2.114 86 Y HA -0.220 4.332 4.550 0.002 0.000 0.284 86 Y C 2.189 178.014 175.900 -0.126 0.000 1.143 86 Y CA 0.884 58.950 58.100 -0.056 0.000 1.135 86 Y CB -0.746 37.451 38.460 -0.438 0.000 0.980 86 Y HN -0.197 nan 8.280 nan 0.000 0.499 87 L N 0.954 122.345 121.223 0.280 0.000 2.017 87 L HA -0.211 4.130 4.340 0.002 0.000 0.208 87 L C 2.257 179.197 176.870 0.116 0.000 1.073 87 L CA 2.276 57.233 54.840 0.195 0.000 0.745 87 L CB -1.005 41.160 42.059 0.178 0.000 0.894 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 E N -0.769 119.493 120.200 0.103 0.000 2.058 88 E HA -0.281 4.070 4.350 0.002 0.000 0.194 88 E C 2.205 178.819 176.600 0.023 0.000 0.997 88 E CA 1.663 58.098 56.400 0.058 0.000 0.801 88 E CB -0.281 29.454 29.700 0.058 0.000 0.746 88 E HN 0.459 nan 8.360 nan 0.000 0.450 89 L N 0.669 121.897 121.223 0.009 0.000 2.046 89 L HA -0.195 4.146 4.340 0.002 0.000 0.208 89 L C 2.320 179.160 176.870 -0.051 0.000 1.077 89 L CA 1.623 56.438 54.840 -0.042 0.000 0.747 89 L CB -0.688 41.331 42.059 -0.065 0.000 0.896 89 L HN 0.298 nan 8.230 nan 0.000 0.432 90 C N -0.273 119.012 119.300 -0.025 0.000 2.432 90 C HA -0.156 4.305 4.460 0.002 0.000 0.277 90 C C 2.564 177.556 174.990 0.004 0.000 1.249 90 C CA 0.999 60.018 59.018 0.002 0.000 1.725 90 C CB -0.918 26.851 27.740 0.048 0.000 2.028 90 C HN 0.591 nan 8.230 nan 0.000 0.477 91 E N 0.571 120.779 120.200 0.013 0.000 2.058 91 E HA -0.203 4.148 4.350 0.002 0.000 0.194 91 E C 1.929 178.518 176.600 -0.019 0.000 0.997 91 E CA 1.353 57.757 56.400 0.006 0.000 0.801 91 E CB -0.201 29.509 29.700 0.016 0.000 0.746 91 E HN 0.647 nan 8.360 nan 0.000 0.450 92 I N 0.510 121.061 120.570 -0.032 0.000 2.252 92 I HA -0.255 3.916 4.170 0.002 0.000 0.245 92 I C 2.288 178.358 176.117 -0.079 0.000 1.102 92 I CA 0.670 61.938 61.300 -0.052 0.000 1.385 92 I CB -0.127 37.838 38.000 -0.058 0.000 1.064 92 I HN 0.182 nan 8.210 nan 0.000 0.414 93 M N 0.154 119.691 119.600 -0.104 0.000 2.175 93 M HA -0.143 4.338 4.480 0.002 0.000 0.264 93 M C 1.907 178.145 176.300 -0.104 0.000 1.063 93 M CA 1.457 56.667 55.300 -0.149 0.000 1.119 93 M CB -1.571 30.900 32.600 -0.216 0.000 1.377 93 M HN 0.240 nan 8.290 nan 0.000 0.415 94 N N 0.367 119.031 118.700 -0.061 0.000 2.205 94 N HA -0.157 4.583 4.740 0.002 0.000 0.186 94 N C 1.732 177.191 175.510 -0.086 0.000 1.015 94 N CA 1.067 54.085 53.050 -0.054 0.000 0.862 94 N CB -0.152 38.324 38.487 -0.020 0.000 0.986 94 N HN 0.426 nan 8.380 nan 0.000 0.429 95 Q N 0.613 120.367 119.800 -0.077 0.000 2.089 95 Q HA 0.094 4.435 4.340 0.002 0.000 0.195 95 Q C 1.796 177.743 176.000 -0.090 0.000 0.963 95 Q CA 0.768 56.523 55.803 -0.081 0.000 0.834 95 Q CB -0.091 28.613 28.738 -0.056 0.000 0.906 95 Q HN 0.276 nan 8.270 nan 0.000 0.452 96 K N 0.563 120.918 120.400 -0.075 0.000 2.148 96 K HA 0.024 4.345 4.320 0.002 0.000 0.204 96 K C 0.767 177.345 176.600 -0.036 0.000 1.050 96 K CA 0.216 56.481 56.287 -0.037 0.000 0.942 96 K CB -0.243 32.252 32.500 -0.009 0.000 0.724 96 K HN 0.046 nan 8.250 nan 0.000 0.446 97 V N 5.174 124.988 119.914 -0.166 0.000 2.572 97 V HA 0.026 4.147 4.120 0.002 0.000 0.291 97 V C -1.975 173.964 176.094 -0.257 0.000 1.039 97 V CA -1.417 60.662 62.300 -0.367 0.000 1.055 97 V CB 0.655 32.201 31.823 -0.462 0.000 0.969 97 V HN 0.156 nan 8.190 nan 0.000 0.482 98 P HA 0.243 nan 4.420 nan 0.000 0.266 98 P C 0.115 177.254 177.300 -0.269 0.000 1.193 98 P CA 0.485 63.484 63.100 -0.170 0.000 0.770 98 P CB 0.674 32.326 31.700 -0.080 0.000 0.836 99 G N 1.435 110.017 108.800 -0.364 0.000 2.897 99 G HA2 -0.028 3.933 3.960 0.002 0.000 0.392 99 G HA3 -0.028 3.933 3.960 0.002 0.000 0.392 99 G C -0.901 173.376 174.900 -1.038 0.000 1.263 99 G CA -0.743 43.866 45.100 -0.818 0.000 1.185 99 G HN 0.573 nan 8.290 nan 0.000 0.573 100 D N 1.544 121.579 120.400 -0.608 0.000 2.688 100 D HA 0.545 5.186 4.640 0.002 0.000 0.228 100 D C 0.308 176.501 176.300 -0.179 0.000 1.116 100 D CA 0.298 54.110 54.000 -0.314 0.000 1.023 100 D CB -0.718 40.035 40.800 -0.078 0.000 1.100 100 D HN 0.629 nan 8.370 nan 0.000 0.487 101 F N -1.036 118.904 119.950 -0.016 0.000 2.807 101 F HA 0.592 5.120 4.527 0.002 0.000 0.316 101 F C -0.803 174.988 175.800 -0.014 0.000 1.162 101 F CA -2.011 55.981 58.000 -0.014 0.000 0.910 101 F CB 0.086 39.078 39.000 -0.014 0.000 1.314 101 F HN -0.081 nan 8.300 nan 0.000 0.454 102 A N 1.788 124.764 122.820 0.259 0.000 2.546 102 A HA 0.524 4.845 4.320 0.002 0.000 0.243 102 A C -0.276 177.438 177.584 0.217 0.000 1.063 102 A CA -0.045 52.086 52.037 0.157 0.000 0.757 102 A CB -0.181 18.886 19.000 0.112 0.000 0.991 102 A HN 0.680 nan 8.150 nan 0.000 0.503 103 K N 1.684 122.150 120.400 0.110 0.000 2.444 103 K HA 0.640 4.961 4.320 0.002 0.000 0.252 103 K C -0.970 175.669 176.600 0.065 0.000 0.993 103 K CA -0.824 55.527 56.287 0.107 0.000 0.847 103 K CB 2.448 34.974 32.500 0.043 0.000 1.340 103 K HN 0.703 nan 8.250 nan 0.000 0.446 104 K N 0.555 120.994 120.400 0.065 0.000 2.477 104 K HA 0.453 4.774 4.320 0.002 0.000 0.255 104 K C -1.244 175.391 176.600 0.060 0.000 0.952 104 K CA -0.754 55.567 56.287 0.056 0.000 0.826 104 K CB 2.497 35.029 32.500 0.054 0.000 1.331 104 K HN 0.447 nan 8.250 nan 0.000 0.437 105 T N 1.666 116.260 114.554 0.066 0.000 2.876 105 T HA 0.464 4.815 4.350 0.002 0.000 0.289 105 T C -1.473 173.270 174.700 0.071 0.000 1.014 105 T CA -0.663 61.484 62.100 0.080 0.000 0.986 105 T CB 1.185 70.115 68.868 0.103 0.000 1.021 105 T HN 0.358 nan 8.240 nan 0.000 0.458 106 L N 3.795 125.043 121.223 0.041 0.000 2.341 106 L HA 0.701 5.042 4.340 0.002 0.000 0.278 106 L C -1.534 175.293 176.870 -0.071 0.000 1.005 106 L CA -0.598 54.260 54.840 0.030 0.000 0.818 106 L CB 0.967 43.037 42.059 0.019 0.000 1.259 106 L HN 0.583 nan 8.230 nan 0.000 0.418 107 L N 5.842 126.975 121.223 -0.151 0.000 2.322 107 L HA 0.755 5.096 4.340 0.002 0.000 0.279 107 L C 0.094 176.907 176.870 -0.095 0.000 1.036 107 L CA -0.765 53.902 54.840 -0.288 0.000 0.807 107 L CB 1.650 43.214 42.059 -0.825 0.000 1.226 107 L HN 0.669 nan 8.230 nan 0.000 0.433 108 V N -0.566 119.298 119.914 -0.083 0.000 3.998 108 V HA 0.569 4.690 4.120 0.002 0.000 0.297 108 V C 0.242 176.359 176.094 0.038 0.000 1.378 108 V CA -0.207 62.097 62.300 0.006 0.000 0.949 108 V CB 1.547 33.358 31.823 -0.021 0.000 1.258 108 V HN 0.717 nan 8.190 nan 0.000 0.471 109 T N 0.449 115.041 114.554 0.063 0.000 2.989 109 T HA 0.297 4.648 4.350 0.002 0.000 0.250 109 T C 0.563 175.299 174.700 0.060 0.000 0.981 109 T CA 0.910 63.064 62.100 0.090 0.000 0.980 109 T CB 0.208 69.173 68.868 0.162 0.000 1.133 109 T HN 1.127 nan 8.240 nan 0.000 0.489 110 T N -1.307 113.273 114.554 0.042 0.000 2.916 110 T HA 0.630 4.981 4.350 0.002 0.000 0.292 110 T C 1.485 176.191 174.700 0.009 0.000 1.064 110 T CA -0.072 62.048 62.100 0.035 0.000 1.011 110 T CB 1.665 70.561 68.868 0.048 0.000 1.152 110 T HN -0.007 nan 8.240 nan 0.000 0.510 111 G N 0.791 109.604 108.800 0.022 0.000 2.422 111 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 111 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 111 G C 1.546 176.454 174.900 0.013 0.000 1.146 111 G CA 0.978 46.089 45.100 0.018 0.000 0.769 111 G HN 0.709 nan 8.290 nan 0.000 0.547 112 S N 0.626 116.337 115.700 0.018 0.000 2.353 112 S HA -0.112 4.359 4.470 0.002 0.000 0.222 112 S C 2.176 176.783 174.600 0.011 0.000 1.035 112 S CA 1.492 59.698 58.200 0.010 0.000 1.025 112 S CB -0.278 62.929 63.200 0.012 0.000 0.902 112 S HN 0.601 nan 8.310 nan 0.000 0.440 113 E N 1.268 121.474 120.200 0.010 0.000 2.110 113 E HA -0.119 4.232 4.350 0.002 0.000 0.193 113 E C 2.373 178.957 176.600 -0.026 0.000 0.988 113 E CA 0.950 57.352 56.400 0.003 0.000 0.804 113 E CB -0.282 29.426 29.700 0.014 0.000 0.745 113 E HN 0.508 nan 8.360 nan 0.000 0.458 114 A N 1.181 123.969 122.820 -0.052 0.000 1.865 114 A HA -0.169 4.152 4.320 0.002 0.000 0.217 114 A C 2.551 180.097 177.584 -0.065 0.000 1.191 114 A CA 1.447 53.423 52.037 -0.101 0.000 0.623 114 A CB -0.809 18.092 19.000 -0.166 0.000 0.826 114 A HN 0.127 nan 8.150 nan 0.000 0.444 115 V N 0.341 120.238 119.914 -0.029 0.000 2.407 115 V HA -0.222 3.899 4.120 0.002 0.000 0.248 115 V C 2.519 178.608 176.094 -0.008 0.000 1.055 115 V CA 2.037 64.329 62.300 -0.013 0.000 1.049 115 V CB -0.783 31.046 31.823 0.010 0.000 0.662 115 V HN 0.533 nan 8.190 nan 0.000 0.455 116 E N 0.419 120.617 120.200 -0.003 0.000 2.058 116 E HA -0.204 4.147 4.350 0.002 0.000 0.194 116 E C 2.102 178.665 176.600 -0.062 0.000 0.997 116 E CA 1.321 57.706 56.400 -0.025 0.000 0.801 116 E CB -0.382 29.310 29.700 -0.013 0.000 0.746 116 E HN 0.641 nan 8.360 nan 0.000 0.450 117 N N 0.595 119.266 118.700 -0.048 0.000 2.244 117 N HA -0.091 4.650 4.740 0.002 0.000 0.183 117 N C 1.838 177.319 175.510 -0.048 0.000 1.016 117 N CA 0.984 54.004 53.050 -0.049 0.000 0.866 117 N CB -0.063 38.400 38.487 -0.041 0.000 0.980 117 N HN 0.080 nan 8.380 nan 0.000 0.430 118 A N 0.981 123.773 122.820 -0.046 0.000 1.933 118 A HA -0.072 4.249 4.320 0.002 0.000 0.218 118 A C 2.523 180.089 177.584 -0.030 0.000 1.175 118 A CA 1.148 53.165 52.037 -0.034 0.000 0.628 118 A CB -0.624 18.358 19.000 -0.030 0.000 0.814 118 A HN 0.091 nan 8.150 nan 0.000 0.444 119 V N 0.113 120.003 119.914 -0.039 0.000 2.323 119 V HA -0.232 3.889 4.120 0.002 0.000 0.244 119 V C 2.410 178.457 176.094 -0.078 0.000 1.041 119 V CA 2.179 64.452 62.300 -0.046 0.000 1.025 119 V CB -0.637 31.153 31.823 -0.055 0.000 0.656 119 V HN 0.532 nan 8.190 nan 0.000 0.451 120 K N -0.078 120.259 120.400 -0.104 0.000 2.063 120 K HA -0.169 4.152 4.320 0.002 0.000 0.208 120 K C 2.048 178.615 176.600 -0.055 0.000 1.048 120 K CA 1.760 57.991 56.287 -0.094 0.000 0.928 120 K CB -0.377 32.071 32.500 -0.086 0.000 0.713 120 K HN 0.388 nan 8.250 nan 0.000 0.442 121 I N 1.004 121.549 120.570 -0.041 0.000 2.179 121 I HA -0.276 3.895 4.170 0.002 0.000 0.242 121 I C 2.544 178.649 176.117 -0.021 0.000 1.088 121 I CA 1.123 62.408 61.300 -0.025 0.000 1.357 121 I CB -0.372 37.617 38.000 -0.018 0.000 1.051 121 I HN 0.152 nan 8.210 nan 0.000 0.409 122 A N 0.883 123.692 122.820 -0.018 0.000 1.933 122 A HA -0.214 4.107 4.320 0.002 0.000 0.218 122 A C 2.371 179.948 177.584 -0.011 0.000 1.175 122 A CA 1.564 53.596 52.037 -0.009 0.000 0.628 122 A CB -0.573 18.430 19.000 0.004 0.000 0.814 122 A HN 0.339 nan 8.150 nan 0.000 0.444 123 R N -0.525 119.964 120.500 -0.019 0.000 2.092 123 R HA -0.027 4.314 4.340 0.002 0.000 0.231 123 R C 2.430 178.718 176.300 -0.020 0.000 1.119 123 R CA 1.155 57.244 56.100 -0.019 0.000 0.970 123 R CB -0.441 29.839 30.300 -0.033 0.000 0.864 123 R HN 0.500 nan 8.270 nan 0.000 0.440 124 A N 1.209 124.015 122.820 -0.023 0.000 1.930 124 A HA -0.023 4.298 4.320 0.002 0.000 0.217 124 A C 2.312 179.885 177.584 -0.017 0.000 1.175 124 A CA 1.495 53.520 52.037 -0.020 0.000 0.627 124 A CB -0.449 18.539 19.000 -0.020 0.000 0.815 124 A HN 0.374 nan 8.150 nan 0.000 0.443 125 A N -0.572 122.237 122.820 -0.017 0.000 2.014 125 A HA 0.021 4.342 4.320 0.002 0.000 0.218 125 A C 2.262 179.835 177.584 -0.019 0.000 1.163 125 A CA 2.143 54.169 52.037 -0.018 0.000 0.652 125 A CB -0.767 18.222 19.000 -0.019 0.000 0.808 125 A HN 0.709 nan 8.150 nan 0.000 0.449 126 T N -5.326 109.218 114.554 -0.016 0.000 3.014 126 T HA 0.162 4.513 4.350 0.002 0.000 0.250 126 T C 0.598 175.288 174.700 -0.017 0.000 1.060 126 T CA 0.534 62.625 62.100 -0.016 0.000 1.040 126 T CB 0.095 68.957 68.868 -0.010 0.000 0.971 126 T HN 0.278 nan 8.240 nan 0.000 0.497 127 K N 1.019 121.410 120.400 -0.016 0.000 3.192 127 K HA -0.122 4.199 4.320 0.002 0.000 0.278 127 K C -0.366 176.224 176.600 -0.016 0.000 1.164 127 K CA 0.535 56.812 56.287 -0.016 0.000 0.816 127 K CB -1.722 30.767 32.500 -0.018 0.000 1.256 127 K HN 0.615 nan 8.250 nan 0.000 0.497 128 R N -1.075 119.418 120.500 -0.012 0.000 2.888 128 R HA 0.471 4.812 4.340 0.002 0.000 0.266 128 R C 0.774 177.076 176.300 0.004 0.000 1.020 128 R CA -0.652 55.442 56.100 -0.009 0.000 0.963 128 R CB 1.356 31.651 30.300 -0.008 0.000 1.197 128 R HN -0.061 nan 8.270 nan 0.000 0.481 129 S N -0.572 115.134 115.700 0.011 0.000 2.549 129 S HA 0.155 4.626 4.470 0.002 0.000 0.225 129 S C 0.625 175.287 174.600 0.103 0.000 1.039 129 S CA -0.173 58.051 58.200 0.040 0.000 0.942 129 S CB 1.112 64.331 63.200 0.030 0.000 0.881 129 S HN 0.740 nan 8.310 nan 0.000 0.503 130 G N 1.967 110.833 108.800 0.111 0.000 2.476 130 G HA2 0.522 4.483 3.960 0.002 0.000 0.286 130 G HA3 0.522 4.483 3.960 0.002 0.000 0.286 130 G C -0.363 174.665 174.900 0.214 0.000 1.177 130 G CA -0.207 45.027 45.100 0.222 0.000 0.870 130 G HN 0.284 nan 8.290 nan 0.000 0.528 131 T N -1.968 112.744 114.554 0.262 0.000 2.916 131 T HA 0.659 5.010 4.350 0.002 0.000 0.305 131 T C -0.635 174.167 174.700 0.170 0.000 1.119 131 T CA -0.711 61.502 62.100 0.190 0.000 1.008 131 T CB 1.633 70.616 68.868 0.191 0.000 1.129 131 T HN 0.371 nan 8.240 nan 0.000 0.480 132 I N 1.744 122.368 120.570 0.091 0.000 2.433 132 I HA 0.728 4.899 4.170 0.002 0.000 0.292 132 I C 0.239 176.312 176.117 -0.073 0.000 1.001 132 I CA -0.948 60.350 61.300 -0.004 0.000 1.119 132 I CB 1.713 39.661 38.000 -0.086 0.000 1.289 132 I HN 1.062 nan 8.210 nan 0.000 0.438 133 A N 5.464 128.207 122.820 -0.129 0.000 2.486 133 A HA 0.891 5.212 4.320 0.002 0.000 0.289 133 A C -1.387 176.089 177.584 -0.179 0.000 1.176 133 A CA -0.426 51.605 52.037 -0.011 0.000 0.757 133 A CB 1.159 20.223 19.000 0.107 0.000 1.337 133 A HN 0.471 nan 8.150 nan 0.000 0.423 134 F N 0.383 120.455 119.950 0.202 0.000 2.541 134 F HA 0.517 5.046 4.527 0.002 0.000 0.331 134 F C 1.264 177.133 175.800 0.115 0.000 1.057 134 F CA -0.225 57.888 58.000 0.187 0.000 0.975 134 F CB 1.676 40.878 39.000 0.337 0.000 1.246 134 F HN 0.571 nan 8.300 nan 0.000 0.484 135 S N 0.003 115.867 115.700 0.273 0.000 2.560 135 S HA 0.395 4.866 4.470 0.002 0.000 0.284 135 S C 1.028 175.686 174.600 0.096 0.000 1.327 135 S CA -0.085 58.194 58.200 0.133 0.000 1.055 135 S CB 0.555 63.814 63.200 0.098 0.000 0.868 135 S HN 1.552 nan 8.310 nan 0.000 0.506 136 G N 0.992 109.804 108.800 0.019 0.000 2.189 136 G HA2 -0.099 3.862 3.960 0.002 0.000 0.267 136 G HA3 -0.099 3.862 3.960 0.002 0.000 0.267 136 G C 0.364 175.248 174.900 -0.027 0.000 0.975 136 G CA 0.159 45.243 45.100 -0.028 0.000 0.644 136 G HN 1.611 nan 8.290 nan 0.000 0.537 137 A N -0.657 122.165 122.820 0.004 0.000 2.366 137 A HA 0.653 4.974 4.320 0.002 0.000 0.249 137 A C -0.364 177.125 177.584 -0.157 0.000 1.084 137 A CA 0.390 52.370 52.037 -0.094 0.000 0.794 137 A CB 0.646 19.672 19.000 0.043 0.000 1.034 137 A HN 1.521 nan 8.150 nan 0.000 0.491 138 Y N 0.749 120.739 120.300 -0.516 0.000 2.354 138 Y HA 0.474 5.025 4.550 0.001 0.000 0.330 138 Y C -0.006 175.539 175.900 -0.591 0.000 1.011 138 Y CA -0.540 57.298 58.100 -0.435 0.000 1.099 138 Y CB 1.379 39.666 38.460 -0.289 0.000 1.179 138 Y HN 0.776 nan 8.280 nan 0.000 0.442 139 H N 3.792 122.479 119.070 -0.639 0.000 3.078 139 H HA 0.497 5.054 4.556 0.002 0.000 0.263 139 H C 0.576 175.625 175.328 -0.465 0.000 1.177 139 H CA 0.392 56.215 56.048 -0.374 0.000 1.128 139 H CB 1.162 30.823 29.762 -0.169 0.000 1.623 139 H HN 0.868 nan 8.280 nan 0.000 0.592 140 G N 0.799 109.080 108.800 -0.864 0.000 2.353 140 G HA2 -0.072 3.889 3.960 0.002 0.000 0.424 140 G HA3 -0.072 3.889 3.960 0.002 0.000 0.424 140 G C -0.455 174.199 174.900 -0.410 0.000 1.320 140 G CA -1.012 43.810 45.100 -0.465 0.000 0.995 140 G HN 0.173 nan 8.290 nan 0.000 0.580 141 R N -0.071 120.331 120.500 -0.163 0.000 2.613 141 R HA 0.303 4.644 4.340 0.002 0.000 0.361 141 R C 1.026 177.301 176.300 -0.041 0.000 1.072 141 R CA 0.439 56.484 56.100 -0.092 0.000 1.089 141 R CB 0.714 31.007 30.300 -0.011 0.000 1.343 141 R HN 0.790 nan 8.270 nan 0.000 0.571 142 T N -3.093 111.455 114.554 -0.011 0.000 2.874 142 T HA 0.124 4.475 4.350 0.002 0.000 0.281 142 T C 1.020 175.764 174.700 0.073 0.000 0.994 142 T CA -0.512 61.626 62.100 0.062 0.000 1.015 142 T CB 1.218 70.144 68.868 0.098 0.000 1.028 142 T HN 0.112 nan 8.240 nan 0.000 0.523 143 H N -0.423 118.670 119.070 0.039 0.000 2.289 143 H HA -0.105 4.452 4.556 0.002 0.000 0.294 143 H C 1.693 177.040 175.328 0.031 0.000 1.095 143 H CA 2.828 58.896 56.048 0.033 0.000 1.256 143 H CB -0.565 29.225 29.762 0.045 0.000 1.359 143 H HN 0.765 nan 8.280 nan 0.000 0.487 144 Y N 1.107 121.472 120.300 0.108 0.000 2.181 144 Y HA -0.252 4.299 4.550 0.002 0.000 0.288 144 Y C 2.733 178.629 175.900 -0.006 0.000 1.146 144 Y CA 1.912 60.032 58.100 0.033 0.000 1.164 144 Y CB -0.438 38.031 38.460 0.015 0.000 0.982 144 Y HN 0.378 nan 8.280 nan 0.000 0.515 145 T N -1.811 112.794 114.554 0.085 0.000 2.995 145 T HA -0.141 4.210 4.350 0.002 0.000 0.269 145 T C 1.925 176.544 174.700 -0.135 0.000 1.091 145 T CA 1.289 63.374 62.100 -0.025 0.000 1.128 145 T CB -0.671 68.187 68.868 -0.016 0.000 0.891 145 T HN 0.378 nan 8.240 nan 0.000 0.492 146 L N 0.564 121.714 121.223 -0.122 0.000 2.109 146 L HA 0.104 4.445 4.340 0.002 0.000 0.207 146 L C 3.250 180.045 176.870 -0.126 0.000 1.086 146 L CA 1.046 55.810 54.840 -0.127 0.000 0.760 146 L CB -0.665 41.337 42.059 -0.094 0.000 0.910 146 L HN 0.375 nan 8.230 nan 0.000 0.437 147 A N 0.168 122.878 122.820 -0.183 0.000 1.898 147 A HA -0.154 4.167 4.320 0.002 0.000 0.216 147 A C 2.212 179.662 177.584 -0.224 0.000 1.181 147 A CA 1.279 53.176 52.037 -0.233 0.000 0.620 147 A CB -0.613 18.166 19.000 -0.368 0.000 0.819 147 A HN 0.343 nan 8.150 nan 0.000 0.442 148 L N -0.201 120.873 121.223 -0.248 0.000 2.083 148 L HA -0.083 4.258 4.340 0.002 0.000 0.209 148 L C 0.895 177.822 176.870 0.096 0.000 1.083 148 L CA 0.662 55.452 54.840 -0.084 0.000 0.752 148 L CB -0.926 41.095 42.059 -0.064 0.000 0.899 148 L HN 0.188 nan 8.230 nan 0.000 0.433 149 T N 0.616 115.168 114.554 -0.003 0.000 2.908 149 T HA 0.121 4.472 4.350 0.002 0.000 0.301 149 T C 0.807 175.511 174.700 0.006 0.000 1.019 149 T CA 0.232 62.291 62.100 -0.069 0.000 1.152 149 T CB 0.842 69.583 68.868 -0.213 0.000 0.966 149 T HN 0.381 nan 8.240 nan 0.000 0.540 150 G N 2.757 111.577 108.800 0.033 0.000 3.939 150 G HA2 0.440 4.401 3.960 0.002 0.000 0.268 150 G HA3 0.440 4.401 3.960 0.002 0.000 0.268 150 G C -0.025 174.906 174.900 0.051 0.000 1.172 150 G CA -0.401 44.724 45.100 0.041 0.000 1.614 150 G HN 0.535 nan 8.290 nan 0.000 0.639 151 K N 0.671 121.129 120.400 0.096 0.000 2.635 151 K HA 0.312 4.633 4.320 0.002 0.000 0.266 151 K C 0.321 177.005 176.600 0.140 0.000 1.033 151 K CA -0.559 55.799 56.287 0.119 0.000 0.919 151 K CB 1.200 33.856 32.500 0.261 0.000 1.289 151 K HN -0.100 nan 8.250 nan 0.000 0.463 152 V N 2.126 122.069 119.914 0.048 0.000 2.331 152 V HA 0.030 4.151 4.120 0.002 0.000 0.242 152 V C 0.608 176.703 176.094 0.001 0.000 1.034 152 V CA 0.987 63.308 62.300 0.034 0.000 1.027 152 V CB -0.425 31.402 31.823 0.007 0.000 0.667 152 V HN 0.776 nan 8.190 nan 0.000 0.457 153 N N 0.982 119.654 118.700 -0.046 0.000 2.438 153 N HA 0.246 4.987 4.740 0.002 0.000 0.282 153 N C -1.650 173.714 175.510 -0.244 0.000 1.037 153 N CA -1.735 51.257 53.050 -0.097 0.000 0.942 153 N CB 1.943 40.406 38.487 -0.040 0.000 1.136 153 N HN 0.018 nan 8.380 nan 0.000 0.481 154 P HA 0.017 nan 4.420 nan 0.000 0.252 154 P C 0.504 177.735 177.300 -0.116 0.000 1.218 154 P CA 0.530 63.500 63.100 -0.217 0.000 0.807 154 P CB 0.101 31.685 31.700 -0.194 0.000 1.072 155 Y N 1.324 121.649 120.300 0.041 0.000 2.219 155 Y HA -0.176 4.375 4.550 0.002 0.000 0.283 155 Y C 1.753 177.649 175.900 -0.006 0.000 1.191 155 Y CA 1.176 59.300 58.100 0.040 0.000 1.199 155 Y CB -0.771 37.742 38.460 0.087 0.000 0.972 155 Y HN 0.037 nan 8.280 nan 0.000 0.527 156 S N -1.536 114.228 115.700 0.107 0.000 2.847 156 S HA 0.425 4.896 4.470 0.002 0.000 0.254 156 S C 0.585 175.186 174.600 0.003 0.000 1.039 156 S CA -0.218 58.000 58.200 0.030 0.000 1.113 156 S CB 0.340 63.549 63.200 0.014 0.000 1.092 156 S HN 0.324 nan 8.310 nan 0.000 0.620 157 A N 1.226 124.046 122.820 -0.001 0.000 2.540 157 A HA 0.490 4.811 4.320 0.002 0.000 0.239 157 A C 1.638 179.216 177.584 -0.011 0.000 1.061 157 A CA 0.757 52.786 52.037 -0.013 0.000 0.758 157 A CB -0.773 18.211 19.000 -0.026 0.000 0.991 157 A HN 1.227 nan 8.150 nan 0.000 0.502 158 G N 1.400 110.194 108.800 -0.009 0.000 2.257 158 G HA2 -0.362 3.599 3.960 0.002 0.000 0.267 158 G HA3 -0.362 3.599 3.960 0.002 0.000 0.267 158 G C 0.860 175.758 174.900 -0.004 0.000 0.984 158 G CA 1.118 46.215 45.100 -0.006 0.000 0.626 158 G HN 0.749 nan 8.290 nan 0.000 0.540 159 M N 0.725 120.320 119.600 -0.008 0.000 2.595 159 M HA 0.391 4.872 4.480 0.002 0.000 0.248 159 M C 1.532 177.835 176.300 0.004 0.000 1.119 159 M CA 1.161 56.457 55.300 -0.007 0.000 1.079 159 M CB 0.074 32.653 32.600 -0.034 0.000 1.472 159 M HN 1.409 nan 8.290 nan 0.000 0.501 160 G N 1.071 109.872 108.800 0.002 0.000 2.685 160 G HA2 -0.184 3.777 3.960 0.002 0.000 0.387 160 G HA3 -0.184 3.777 3.960 0.002 0.000 0.387 160 G C -0.826 174.075 174.900 0.002 0.000 1.324 160 G CA -1.119 43.984 45.100 0.006 0.000 0.878 160 G HN 0.207 nan 8.290 nan 0.000 0.527 161 L N 0.795 122.018 121.223 0.000 0.000 2.380 161 L HA 0.389 4.730 4.340 0.002 0.000 0.273 161 L C 1.339 178.209 176.870 0.000 0.000 1.138 161 L CA -0.750 54.084 54.840 -0.011 0.000 0.832 161 L CB 0.752 42.798 42.059 -0.022 0.000 1.124 161 L HN 0.512 nan 8.230 nan 0.000 0.454 162 M N 2.861 122.450 119.600 -0.017 0.000 2.202 162 M HA 0.308 4.789 4.480 0.002 0.000 0.316 162 M C -1.887 174.393 176.300 -0.033 0.000 1.138 162 M CA -2.111 53.189 55.300 -0.001 0.000 1.151 162 M CB -0.657 31.916 32.600 -0.045 0.000 1.422 162 M HN 0.246 nan 8.290 nan 0.000 0.471 163 P HA 0.001 nan 4.420 nan 0.000 0.263 163 P C 0.124 177.340 177.300 -0.140 0.000 1.168 163 P CA 0.386 63.461 63.100 -0.041 0.000 0.759 163 P CB 0.167 31.905 31.700 0.062 0.000 0.782 164 G N 1.076 109.755 108.800 -0.202 0.000 2.535 164 G HA2 0.171 4.132 3.960 0.002 0.000 0.282 164 G HA3 0.171 4.132 3.960 0.002 0.000 0.282 164 G C -0.389 174.358 174.900 -0.255 0.000 1.350 164 G CA -0.534 44.383 45.100 -0.304 0.000 1.039 164 G HN 0.808 nan 8.290 nan 0.000 0.509 165 H N -3.514 115.407 119.070 -0.248 0.000 2.903 165 H HA -0.150 4.407 4.556 0.002 0.000 0.285 165 H C -0.730 174.407 175.328 -0.318 0.000 1.231 165 H CA 0.014 55.936 56.048 -0.210 0.000 1.135 165 H CB -1.658 28.149 29.762 0.075 0.000 1.328 165 H HN 0.245 nan 8.280 nan 0.000 0.388 166 V N 1.569 121.154 119.914 -0.549 0.000 2.443 166 V HA 0.338 4.459 4.120 0.002 0.000 0.293 166 V C -0.315 175.396 176.094 -0.638 0.000 1.021 166 V CA -0.688 61.373 62.300 -0.398 0.000 0.848 166 V CB 1.002 32.616 31.823 -0.349 0.000 0.998 166 V HN 0.182 nan 8.190 nan 0.000 0.424 167 Y N 2.998 123.272 120.300 -0.043 0.000 2.420 167 Y HA 0.744 5.295 4.550 0.002 0.000 0.334 167 Y C 0.331 176.157 175.900 -0.123 0.000 1.094 167 Y CA -0.955 57.105 58.100 -0.068 0.000 1.126 167 Y CB 1.403 39.825 38.460 -0.063 0.000 1.217 167 Y HN 0.498 nan 8.280 nan 0.000 0.462 168 R N 1.781 122.287 120.500 0.010 0.000 2.229 168 R HA 0.750 5.091 4.340 0.002 0.000 0.328 168 R C -1.028 175.199 176.300 -0.122 0.000 1.009 168 R CA -0.291 55.769 56.100 -0.066 0.000 0.864 168 R CB 0.319 30.602 30.300 -0.029 0.000 1.085 168 R HN 0.813 nan 8.270 nan 0.000 0.453 169 A N 4.406 127.056 122.820 -0.283 0.000 2.299 169 A HA 0.603 4.924 4.320 0.002 0.000 0.332 169 A C -0.919 176.637 177.584 -0.047 0.000 1.131 169 A CA -0.820 51.029 52.037 -0.312 0.000 0.844 169 A CB 0.915 19.469 19.000 -0.744 0.000 1.251 169 A HN 0.665 nan 8.150 nan 0.000 0.486 170 L N 1.215 122.519 121.223 0.135 0.000 2.276 170 L HA 0.249 4.590 4.340 0.002 0.000 0.286 170 L C -0.683 176.450 176.870 0.437 0.000 1.061 170 L CA -0.357 54.631 54.840 0.246 0.000 0.807 170 L CB 0.727 42.862 42.059 0.128 0.000 1.177 170 L HN 0.769 nan 8.230 nan 0.000 0.429 171 Y N 6.485 126.950 120.300 0.275 0.000 2.377 171 Y HA 0.172 4.723 4.550 0.002 0.000 0.330 171 Y C -1.723 174.063 175.900 -0.190 0.000 1.108 171 Y CA -1.706 56.389 58.100 -0.007 0.000 1.308 171 Y CB 0.751 39.184 38.460 -0.045 0.000 1.216 171 Y HN 0.361 nan 8.280 nan 0.000 0.518 172 P HA -0.010 nan 4.420 nan 0.000 0.264 172 P C -0.877 176.280 177.300 -0.238 0.000 1.193 172 P CA 0.141 62.931 63.100 -0.517 0.000 0.763 172 P CB 0.709 31.833 31.700 -0.960 0.000 0.810 173 C N 6.216 125.435 119.300 -0.134 0.000 3.280 173 C HA 0.273 4.734 4.460 0.002 0.000 0.334 173 C C -1.704 173.247 174.990 -0.066 0.000 0.977 173 C CA -1.303 57.645 59.018 -0.118 0.000 1.264 173 C CB 0.084 27.687 27.740 -0.228 0.000 1.688 173 C HN 0.384 nan 8.230 nan 0.000 0.592 174 P HA -0.132 nan 4.420 nan 0.000 0.217 174 P C 1.571 178.853 177.300 -0.029 0.000 1.148 174 P CA 0.931 64.018 63.100 -0.022 0.000 0.828 174 P CB 0.142 31.837 31.700 -0.007 0.000 0.783 175 L N -1.240 119.950 121.223 -0.056 0.000 2.191 175 L HA -0.129 4.212 4.340 0.002 0.000 0.212 175 L C 1.217 177.905 176.870 -0.303 0.000 1.103 175 L CA 1.982 56.739 54.840 -0.137 0.000 0.769 175 L CB -0.901 41.079 42.059 -0.132 0.000 0.908 175 L HN 0.138 nan 8.230 nan 0.000 0.438 176 H N -0.819 118.259 119.070 0.014 0.000 2.475 176 H HA 0.399 4.956 4.556 0.002 0.000 0.276 176 H C 1.083 176.414 175.328 0.005 0.000 1.126 176 H CA 0.245 56.304 56.048 0.019 0.000 1.023 176 H CB -0.055 29.718 29.762 0.019 0.000 1.669 176 H HN 0.267 nan 8.280 nan 0.000 0.573 177 G N 1.752 110.589 108.800 0.061 0.000 2.272 177 G HA2 -0.254 3.707 3.960 0.002 0.000 0.280 177 G HA3 -0.254 3.707 3.960 0.002 0.000 0.280 177 G C 0.007 174.929 174.900 0.036 0.000 1.067 177 G CA 0.076 45.200 45.100 0.040 0.000 0.902 177 G HN 0.435 nan 8.290 nan 0.000 0.500 178 I N 1.690 122.273 120.570 0.021 0.000 2.521 178 I HA 0.247 4.418 4.170 0.002 0.000 0.277 178 I C 0.902 177.008 176.117 -0.018 0.000 1.054 178 I CA -0.437 60.868 61.300 0.010 0.000 1.117 178 I CB 1.348 39.354 38.000 0.009 0.000 1.217 178 I HN 0.348 nan 8.210 nan 0.000 0.469 179 S N 3.408 119.107 115.700 -0.001 0.000 2.596 179 S HA 0.178 4.649 4.470 0.002 0.000 0.260 179 S C 0.920 175.512 174.600 -0.013 0.000 1.336 179 S CA -0.402 57.797 58.200 -0.003 0.000 0.993 179 S CB 1.025 64.237 63.200 0.021 0.000 0.923 179 S HN 0.623 nan 8.310 nan 0.000 0.567 180 E N 0.182 120.385 120.200 0.005 0.000 2.338 180 E HA -0.124 4.227 4.350 0.002 0.000 0.197 180 E C 0.818 177.517 176.600 0.165 0.000 1.007 180 E CA 0.905 57.345 56.400 0.066 0.000 0.849 180 E CB -0.150 29.645 29.700 0.159 0.000 0.774 180 E HN 0.598 nan 8.360 nan 0.000 0.506 181 D N 0.942 121.407 120.400 0.108 0.000 2.149 181 D HA -0.114 4.527 4.640 0.002 0.000 0.201 181 D C 1.461 177.828 176.300 0.112 0.000 0.972 181 D CA 0.801 54.869 54.000 0.112 0.000 0.835 181 D CB -0.114 40.733 40.800 0.077 0.000 0.966 181 D HN 0.086 nan 8.370 nan 0.000 0.476 182 D N 0.525 120.974 120.400 0.081 0.000 2.117 182 D HA -0.102 4.539 4.640 0.002 0.000 0.197 182 D C 1.986 178.346 176.300 0.099 0.000 0.987 182 D CA 1.157 55.201 54.000 0.074 0.000 0.829 182 D CB -0.234 40.595 40.800 0.049 0.000 0.961 182 D HN 0.128 nan 8.370 nan 0.000 0.460 183 A N 1.467 124.354 122.820 0.112 0.000 1.858 183 A HA -0.163 4.158 4.320 0.002 0.000 0.216 183 A C 2.197 179.949 177.584 0.279 0.000 1.190 183 A CA 0.994 53.142 52.037 0.185 0.000 0.617 183 A CB -0.608 18.422 19.000 0.049 0.000 0.827 183 A HN 0.109 nan 8.150 nan 0.000 0.443 184 I N -0.012 120.747 120.570 0.315 0.000 2.361 184 I HA -0.215 3.956 4.170 0.002 0.000 0.251 184 I C 2.798 179.008 176.117 0.156 0.000 1.133 184 I CA 1.386 62.812 61.300 0.211 0.000 1.413 184 I CB -1.489 36.630 38.000 0.198 0.000 1.073 184 I HN 0.380 nan 8.210 nan 0.000 0.424 185 A N 0.629 123.553 122.820 0.174 0.000 2.014 185 A HA -0.130 4.191 4.320 0.002 0.000 0.218 185 A C 2.451 180.084 177.584 0.082 0.000 1.163 185 A CA 1.562 53.703 52.037 0.172 0.000 0.652 185 A CB -0.586 18.487 19.000 0.122 0.000 0.808 185 A HN 0.532 nan 8.150 nan 0.000 0.449 186 S N -0.113 115.611 115.700 0.041 0.000 2.453 186 S HA -0.032 4.439 4.470 0.002 0.000 0.231 186 S C 1.736 176.251 174.600 -0.142 0.000 1.005 186 S CA 1.187 59.376 58.200 -0.019 0.000 0.949 186 S CB -0.618 62.589 63.200 0.011 0.000 0.774 186 S HN 0.489 nan 8.310 nan 0.000 0.510 187 I N 0.966 121.399 120.570 -0.228 0.000 2.406 187 I HA -0.058 4.113 4.170 0.002 0.000 0.249 187 I C 2.477 178.113 176.117 -0.803 0.000 1.122 187 I CA 1.217 62.191 61.300 -0.544 0.000 1.431 187 I CB -0.427 37.239 38.000 -0.557 0.000 1.087 187 I HN 0.315 nan 8.210 nan 0.000 0.424 188 H N -0.001 118.866 119.070 -0.339 0.000 2.423 188 H HA -0.101 4.456 4.556 0.001 0.000 0.297 188 H C 2.340 177.599 175.328 -0.115 0.000 1.075 188 H CA 1.039 56.986 56.048 -0.168 0.000 1.342 188 H CB 0.042 29.817 29.762 0.022 0.000 1.395 188 H HN 0.141 nan 8.280 nan 0.000 0.530 189 R N 0.747 121.234 120.500 -0.021 0.000 2.081 189 R HA -0.116 4.225 4.340 0.002 0.000 0.235 189 R C 1.897 178.161 176.300 -0.061 0.000 1.131 189 R CA 1.414 57.506 56.100 -0.014 0.000 0.960 189 R CB -0.211 30.080 30.300 -0.014 0.000 0.856 189 R HN 0.290 nan 8.270 nan 0.000 0.436 190 I N 0.016 120.480 120.570 -0.177 0.000 2.127 190 I HA -0.315 3.856 4.170 0.002 0.000 0.241 190 I C 1.963 178.008 176.117 -0.119 0.000 1.075 190 I CA 1.597 62.776 61.300 -0.202 0.000 1.334 190 I CB -0.370 37.438 38.000 -0.321 0.000 1.040 190 I HN 0.205 nan 8.210 nan 0.000 0.405 191 F N 0.721 120.584 119.950 -0.146 0.000 2.154 191 F HA -0.290 4.238 4.527 0.001 0.000 0.301 191 F C 2.636 178.373 175.800 -0.105 0.000 1.087 191 F CA 1.158 59.066 58.000 -0.153 0.000 1.274 191 F CB -0.233 38.689 39.000 -0.130 0.000 1.009 191 F HN 0.029 nan 8.300 nan 0.000 0.485 192 K N -0.027 120.454 120.400 0.136 0.000 2.211 192 K HA -0.026 4.295 4.320 0.002 0.000 0.201 192 K C 1.530 178.145 176.600 0.026 0.000 1.052 192 K CA 0.746 57.076 56.287 0.072 0.000 0.973 192 K CB 0.123 32.668 32.500 0.075 0.000 0.766 192 K HN 0.135 nan 8.250 nan 0.000 0.466 193 N N -0.055 118.649 118.700 0.007 0.000 2.454 193 N HA -0.007 4.734 4.740 0.002 0.000 0.177 193 N C 0.337 175.838 175.510 -0.015 0.000 1.049 193 N CA 0.803 53.853 53.050 0.000 0.000 0.887 193 N CB 0.673 39.165 38.487 0.009 0.000 1.095 193 N HN 0.209 nan 8.380 nan 0.000 0.446 194 D N -0.499 119.858 120.400 -0.072 0.000 2.348 194 D HA 0.222 4.863 4.640 0.002 0.000 0.283 194 D C -0.270 175.856 176.300 -0.290 0.000 1.096 194 D CA 0.234 54.161 54.000 -0.121 0.000 0.863 194 D CB 1.737 42.500 40.800 -0.061 0.000 1.465 194 D HN 0.026 nan 8.370 nan 0.000 0.515 195 A N 1.150 123.763 122.820 -0.345 0.000 2.509 195 A HA 0.629 4.950 4.320 0.002 0.000 0.282 195 A C -0.633 176.876 177.584 -0.126 0.000 1.054 195 A CA -0.443 51.390 52.037 -0.339 0.000 0.820 195 A CB 1.280 19.839 19.000 -0.734 0.000 1.333 195 A HN 0.064 nan 8.150 nan 0.000 0.409 196 A N 3.890 126.637 122.820 -0.121 0.000 2.445 196 A HA 0.617 4.938 4.320 0.002 0.000 0.242 196 A C -1.250 176.166 177.584 -0.280 0.000 1.075 196 A CA -1.017 50.922 52.037 -0.163 0.000 0.777 196 A CB -0.214 18.699 19.000 -0.145 0.000 1.013 196 A HN 0.538 nan 8.150 nan 0.000 0.493 197 P HA -0.261 nan 4.420 nan 0.000 0.218 197 P C 1.231 178.335 177.300 -0.327 0.000 1.154 197 P CA 1.825 64.433 63.100 -0.820 0.000 0.872 197 P CB 0.062 31.021 31.700 -1.236 0.000 0.790 198 E N -0.921 119.141 120.200 -0.231 0.000 2.515 198 E HA -0.176 4.175 4.350 0.002 0.000 0.201 198 E C 0.465 177.010 176.600 -0.091 0.000 1.071 198 E CA 1.111 57.436 56.400 -0.124 0.000 0.880 198 E CB -0.692 28.951 29.700 -0.096 0.000 0.828 198 E HN 0.297 nan 8.360 nan 0.000 0.540 199 D N 0.409 120.750 120.400 -0.099 0.000 2.433 199 D HA 0.165 4.806 4.640 0.002 0.000 0.211 199 D C -0.061 176.225 176.300 -0.024 0.000 1.114 199 D CA -0.216 53.745 54.000 -0.065 0.000 0.837 199 D CB 0.671 41.420 40.800 -0.085 0.000 0.984 199 D HN 0.131 nan 8.370 nan 0.000 0.505 200 I N 1.754 122.315 120.570 -0.015 0.000 2.306 200 I HA 0.219 4.390 4.170 0.002 0.000 0.288 200 I C 1.415 177.559 176.117 0.046 0.000 1.036 200 I CA -0.424 60.907 61.300 0.051 0.000 1.221 200 I CB 0.896 38.963 38.000 0.113 0.000 1.385 200 I HN -0.198 nan 8.210 nan 0.000 0.472 201 A N 5.508 128.361 122.820 0.054 0.000 1.930 201 A HA 0.411 4.732 4.320 0.002 0.000 0.217 201 A C 1.075 178.690 177.584 0.051 0.000 1.175 201 A CA 1.318 53.379 52.037 0.040 0.000 0.627 201 A CB 0.152 19.173 19.000 0.034 0.000 0.815 201 A HN 0.761 nan 8.150 nan 0.000 0.443 202 A N -1.676 121.189 122.820 0.074 0.000 2.612 202 A HA 0.660 4.981 4.320 0.002 0.000 0.293 202 A C -1.241 176.399 177.584 0.093 0.000 1.075 202 A CA -0.479 51.604 52.037 0.076 0.000 0.680 202 A CB 0.646 19.681 19.000 0.059 0.000 1.279 202 A HN 0.220 nan 8.150 nan 0.000 0.411 203 I N 1.658 122.289 120.570 0.103 0.000 2.354 203 I HA 0.377 4.548 4.170 0.002 0.000 0.286 203 I C -0.755 175.460 176.117 0.162 0.000 1.007 203 I CA -0.781 60.596 61.300 0.129 0.000 1.167 203 I CB 1.739 39.833 38.000 0.156 0.000 1.320 203 I HN 0.353 nan 8.210 nan 0.000 0.458 204 V N 7.843 127.846 119.914 0.148 0.000 2.407 204 V HA 0.502 4.623 4.120 0.002 0.000 0.278 204 V C -0.064 176.228 176.094 0.329 0.000 1.037 204 V CA -0.463 61.901 62.300 0.108 0.000 0.900 204 V CB 1.757 33.491 31.823 -0.147 0.000 0.983 204 V HN 0.559 nan 8.190 nan 0.000 0.459 205 I N 2.966 123.733 120.570 0.327 0.000 2.841 205 I HA 0.487 4.658 4.170 0.002 0.000 0.298 205 I C -0.770 175.545 176.117 0.330 0.000 1.304 205 I CA -0.556 60.991 61.300 0.410 0.000 1.019 205 I CB 2.809 40.976 38.000 0.278 0.000 1.282 205 I HN 0.626 nan 8.210 nan 0.000 0.432 206 E N 7.492 127.884 120.200 0.319 0.000 2.167 206 E HA 0.263 4.614 4.350 0.002 0.000 0.284 206 E C -1.991 174.738 176.600 0.215 0.000 1.016 206 E CA -1.523 55.002 56.400 0.209 0.000 0.817 206 E CB 1.355 31.105 29.700 0.083 0.000 1.080 206 E HN 0.387 nan 8.360 nan 0.000 0.397 207 P HA -0.146 nan 4.420 nan 0.000 0.217 207 P C -0.388 177.008 177.300 0.161 0.000 1.148 207 P CA 0.968 64.163 63.100 0.159 0.000 0.828 207 P CB 0.353 32.126 31.700 0.121 0.000 0.783 208 V N -0.415 119.553 119.914 0.090 0.000 2.567 208 V HA 0.150 4.271 4.120 0.002 0.000 0.298 208 V C -0.251 175.806 176.094 -0.062 0.000 1.047 208 V CA -0.857 61.454 62.300 0.018 0.000 0.880 208 V CB 1.835 33.596 31.823 -0.103 0.000 1.009 208 V HN -0.128 nan 8.190 nan 0.000 0.429 209 Q N 2.018 121.743 119.800 -0.125 0.000 2.311 209 Q HA 0.309 4.650 4.340 0.002 0.000 0.272 209 Q C 1.062 177.035 176.000 -0.045 0.000 1.012 209 Q CA 0.622 56.323 55.803 -0.169 0.000 0.891 209 Q CB 1.778 30.314 28.738 -0.338 0.000 1.201 209 Q HN 0.950 nan 8.270 nan 0.000 0.391 210 G N 2.064 110.867 108.800 0.004 0.000 2.682 210 G HA2 -0.143 3.818 3.960 0.002 0.000 0.221 210 G HA3 -0.143 3.818 3.960 0.002 0.000 0.221 210 G C 0.804 175.792 174.900 0.145 0.000 1.386 210 G CA -0.041 45.149 45.100 0.151 0.000 0.909 210 G HN 0.544 nan 8.290 nan 0.000 0.558 211 E N 1.160 121.354 120.200 -0.012 0.000 2.267 211 E HA -0.077 4.274 4.350 0.002 0.000 0.197 211 E C 2.485 179.045 176.600 -0.067 0.000 0.998 211 E CA 0.929 57.269 56.400 -0.100 0.000 0.830 211 E CB -0.699 28.839 29.700 -0.270 0.000 0.751 211 E HN 0.378 nan 8.360 nan 0.000 0.491 212 G N 0.003 108.780 108.800 -0.038 0.000 2.679 212 G HA2 0.067 4.028 3.960 0.002 0.000 0.212 212 G HA3 0.067 4.028 3.960 0.002 0.000 0.212 212 G C 1.067 175.956 174.900 -0.018 0.000 1.137 212 G CA 0.657 45.734 45.100 -0.039 0.000 0.787 212 G HN 0.442 nan 8.290 nan 0.000 0.534 213 G N -1.614 107.117 108.800 -0.114 0.000 2.234 213 G HA2 -0.085 3.876 3.960 0.002 0.000 0.153 213 G HA3 -0.085 3.876 3.960 0.002 0.000 0.153 213 G C 0.392 174.988 174.900 -0.505 0.000 1.013 213 G CA -0.131 44.730 45.100 -0.398 0.000 0.712 213 G HN 0.599 nan 8.290 nan 0.000 0.491 214 F N -0.897 118.800 119.950 -0.422 0.000 3.039 214 F HA -0.172 4.356 4.527 0.002 0.000 0.287 214 F C 0.304 175.916 175.800 -0.315 0.000 0.956 214 F CA -0.007 57.814 58.000 -0.299 0.000 0.971 214 F CB -2.319 36.537 39.000 -0.240 0.000 0.943 214 F HN 0.466 nan 8.300 nan 0.000 0.766 215 Y N -0.356 120.002 120.300 0.095 0.000 2.320 215 Y HA 0.631 5.182 4.550 0.001 0.000 0.334 215 Y C 0.555 176.528 175.900 0.121 0.000 1.055 215 Y CA -0.511 57.651 58.100 0.104 0.000 1.143 215 Y CB 1.273 39.794 38.460 0.102 0.000 1.193 215 Y HN 0.273 nan 8.280 nan 0.000 0.477 216 A N 2.342 125.333 122.820 0.285 0.000 2.317 216 A HA 0.530 4.851 4.320 0.002 0.000 0.327 216 A C -0.137 177.558 177.584 0.186 0.000 1.178 216 A CA -0.719 51.440 52.037 0.204 0.000 0.817 216 A CB 0.957 20.016 19.000 0.098 0.000 1.189 216 A HN 0.654 nan 8.150 nan 0.000 0.489 217 S N 1.945 117.739 115.700 0.157 0.000 2.565 217 S HA 0.433 4.904 4.470 0.002 0.000 0.276 217 S C 0.656 175.297 174.600 0.069 0.000 1.326 217 S CA 0.145 58.345 58.200 0.000 0.000 1.045 217 S CB 0.237 63.452 63.200 0.025 0.000 0.918 217 S HN 1.687 nan 8.310 nan 0.000 0.505 218 S N 4.043 119.783 115.700 0.068 0.000 2.617 218 S HA 0.434 4.905 4.470 0.002 0.000 0.269 218 S C -2.046 172.623 174.600 0.115 0.000 1.292 218 S CA -1.097 57.156 58.200 0.087 0.000 1.010 218 S CB 0.671 63.918 63.200 0.079 0.000 0.944 218 S HN 0.583 nan 8.310 nan 0.000 0.536 219 P HA 0.008 nan 4.420 nan 0.000 0.217 219 P C 1.526 178.859 177.300 0.055 0.000 1.150 219 P CA 1.769 64.906 63.100 0.062 0.000 0.832 219 P CB -0.194 31.534 31.700 0.045 0.000 0.787 220 A N -1.135 121.726 122.820 0.067 0.000 1.902 220 A HA -0.198 4.123 4.320 0.002 0.000 0.217 220 A C 2.098 179.715 177.584 0.054 0.000 1.181 220 A CA 1.328 53.398 52.037 0.055 0.000 0.623 220 A CB -1.788 17.251 19.000 0.065 0.000 0.818 220 A HN 0.158 nan 8.150 nan 0.000 0.443 221 F N -0.298 119.636 119.950 -0.026 0.000 2.084 221 F HA -0.144 4.384 4.527 0.001 0.000 0.296 221 F C 2.118 177.893 175.800 -0.042 0.000 1.111 221 F CA 2.233 60.204 58.000 -0.047 0.000 1.224 221 F CB -0.304 38.634 39.000 -0.104 0.000 0.991 221 F HN 0.231 nan 8.300 nan 0.000 0.471 222 M N 0.815 120.367 119.600 -0.081 0.000 2.149 222 M HA -0.233 4.248 4.480 0.002 0.000 0.261 222 M C 2.121 178.323 176.300 -0.164 0.000 1.064 222 M CA 1.733 56.949 55.300 -0.140 0.000 1.102 222 M CB -0.720 31.895 32.600 0.026 0.000 1.369 222 M HN 0.323 nan 8.290 nan 0.000 0.408 223 Q N -1.041 118.697 119.800 -0.103 0.000 2.079 223 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 223 Q C 2.181 178.115 176.000 -0.109 0.000 0.974 223 Q CA 1.577 57.337 55.803 -0.072 0.000 0.840 223 Q CB -0.098 28.622 28.738 -0.030 0.000 0.898 223 Q HN 0.503 nan 8.270 nan 0.000 0.430 224 R N -0.089 120.310 120.500 -0.169 0.000 2.096 224 R HA -0.140 4.201 4.340 0.002 0.000 0.235 224 R C 2.199 178.379 176.300 -0.200 0.000 1.127 224 R CA 0.955 56.958 56.100 -0.162 0.000 0.968 224 R CB -0.304 29.895 30.300 -0.169 0.000 0.861 224 R HN 0.173 nan 8.270 nan 0.000 0.440 225 L N 1.010 122.015 121.223 -0.363 0.000 2.056 225 L HA -0.123 4.218 4.340 0.002 0.000 0.207 225 L C 2.346 179.153 176.870 -0.105 0.000 1.078 225 L CA 1.710 56.384 54.840 -0.276 0.000 0.749 225 L CB -0.431 41.383 42.059 -0.409 0.000 0.901 225 L HN -0.077 nan 8.230 nan 0.000 0.433 226 R N 0.199 120.642 120.500 -0.095 0.000 2.083 226 R HA -0.108 4.233 4.340 0.002 0.000 0.237 226 R C 2.132 178.419 176.300 -0.023 0.000 1.137 226 R CA 1.881 57.960 56.100 -0.035 0.000 0.951 226 R CB -0.956 29.328 30.300 -0.026 0.000 0.851 226 R HN 0.459 nan 8.270 nan 0.000 0.434 227 A N 0.580 123.380 122.820 -0.033 0.000 1.902 227 A HA -0.101 4.220 4.320 0.002 0.000 0.217 227 A C 2.277 179.858 177.584 -0.005 0.000 1.181 227 A CA 1.449 53.473 52.037 -0.022 0.000 0.623 227 A CB -0.732 18.255 19.000 -0.021 0.000 0.818 227 A HN 0.451 nan 8.150 nan 0.000 0.443 228 L N -0.667 120.569 121.223 0.023 0.000 2.083 228 L HA -0.210 4.131 4.340 0.002 0.000 0.209 228 L C 2.417 179.375 176.870 0.146 0.000 1.083 228 L CA 1.937 56.842 54.840 0.109 0.000 0.752 228 L CB -0.349 41.779 42.059 0.114 0.000 0.899 228 L HN 0.469 nan 8.230 nan 0.000 0.433 229 C N 0.064 119.418 119.300 0.091 0.000 2.446 229 C HA -0.110 4.351 4.460 0.002 0.000 0.277 229 C C 2.323 177.336 174.990 0.039 0.000 1.275 229 C CA 0.563 59.637 59.018 0.093 0.000 1.727 229 C CB -0.914 26.863 27.740 0.063 0.000 2.010 229 C HN 0.605 nan 8.230 nan 0.000 0.486 230 D N 0.539 120.936 120.400 -0.005 0.000 2.097 230 D HA -0.152 4.489 4.640 0.002 0.000 0.195 230 D C 2.084 178.337 176.300 -0.079 0.000 0.989 230 D CA 1.123 55.099 54.000 -0.040 0.000 0.827 230 D CB -0.618 40.156 40.800 -0.044 0.000 0.966 230 D HN 0.614 nan 8.370 nan 0.000 0.456 231 E N -0.078 120.045 120.200 -0.130 0.000 2.118 231 E HA -0.199 4.152 4.350 0.002 0.000 0.195 231 E C 1.117 177.478 176.600 -0.398 0.000 0.992 231 E CA 1.009 57.236 56.400 -0.288 0.000 0.804 231 E CB 0.128 29.585 29.700 -0.406 0.000 0.741 231 E HN 0.416 nan 8.360 nan 0.000 0.458 232 H N -1.783 117.257 119.070 -0.050 0.000 2.594 232 H HA 0.201 4.758 4.556 0.002 0.000 0.279 232 H C 1.003 176.282 175.328 -0.080 0.000 1.042 232 H CA 0.666 56.655 56.048 -0.098 0.000 1.177 232 H CB 1.198 30.855 29.762 -0.176 0.000 1.524 232 H HN 0.348 nan 8.280 nan 0.000 0.537 233 G N 1.822 110.635 108.800 0.022 0.000 2.198 233 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 233 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 233 G C 0.184 175.094 174.900 0.017 0.000 1.025 233 G CA 0.166 45.266 45.100 0.001 0.000 0.769 233 G HN 0.354 nan 8.290 nan 0.000 0.507 234 I N 1.075 121.674 120.570 0.048 0.000 2.365 234 I HA 0.321 4.492 4.170 0.002 0.000 0.291 234 I C 0.930 177.073 176.117 0.043 0.000 1.004 234 I CA -0.900 60.435 61.300 0.057 0.000 1.311 234 I CB 1.056 39.121 38.000 0.108 0.000 1.401 234 I HN -0.027 nan 8.210 nan 0.000 0.491 235 M N 6.415 126.036 119.600 0.035 0.000 2.200 235 M HA 0.194 4.675 4.480 0.002 0.000 0.355 235 M C -0.508 175.821 176.300 0.049 0.000 1.283 235 M CA -0.567 54.749 55.300 0.027 0.000 1.124 235 M CB 0.679 33.290 32.600 0.017 0.000 1.625 235 M HN 0.305 nan 8.290 nan 0.000 0.463 236 L N 5.842 127.094 121.223 0.048 0.000 2.257 236 L HA 0.504 4.845 4.340 0.002 0.000 0.290 236 L C -0.925 175.985 176.870 0.066 0.000 1.044 236 L CA 0.179 55.060 54.840 0.068 0.000 0.810 236 L CB 0.263 42.358 42.059 0.061 0.000 1.193 236 L HN 0.572 nan 8.230 nan 0.000 0.425 237 I N 5.571 126.187 120.570 0.078 0.000 2.339 237 I HA 0.492 4.663 4.170 0.002 0.000 0.290 237 I C 0.056 176.228 176.117 0.091 0.000 0.994 237 I CA -0.592 60.747 61.300 0.064 0.000 1.191 237 I CB 1.632 39.655 38.000 0.039 0.000 1.343 237 I HN 0.774 nan 8.210 nan 0.000 0.458 238 A N 5.005 127.876 122.820 0.085 0.000 2.260 238 A HA 0.291 4.612 4.320 0.002 0.000 0.312 238 A C -0.448 177.212 177.584 0.125 0.000 1.321 238 A CA -0.470 51.636 52.037 0.114 0.000 0.928 238 A CB 0.295 19.354 19.000 0.097 0.000 1.158 238 A HN 0.661 nan 8.150 nan 0.000 0.542 239 D N 2.694 123.194 120.400 0.167 0.000 2.365 239 D HA 0.142 4.783 4.640 0.002 0.000 0.237 239 D C 0.165 176.577 176.300 0.187 0.000 1.190 239 D CA 0.150 54.260 54.000 0.184 0.000 0.867 239 D CB 0.611 41.585 40.800 0.291 0.000 1.050 239 D HN 0.575 nan 8.370 nan 0.000 0.491 240 E N 2.643 122.965 120.200 0.204 0.000 2.609 240 E HA 0.164 4.515 4.350 0.002 0.000 0.208 240 E C 1.112 177.833 176.600 0.201 0.000 1.013 240 E CA -0.329 56.209 56.400 0.231 0.000 1.093 240 E CB 0.905 30.848 29.700 0.405 0.000 1.129 240 E HN 0.520 nan 8.360 nan 0.000 0.450 241 A N 1.033 123.949 122.820 0.160 0.000 1.908 241 A HA -0.276 4.045 4.320 0.002 0.000 0.218 241 A C 2.120 179.757 177.584 0.089 0.000 1.181 241 A CA 1.718 53.833 52.037 0.130 0.000 0.627 241 A CB -0.131 18.937 19.000 0.113 0.000 0.818 241 A HN 0.255 nan 8.150 nan 0.000 0.445 242 Q N -0.882 118.958 119.800 0.066 0.000 2.390 242 Q HA -0.027 4.314 4.340 0.002 0.000 0.216 242 Q C 2.007 177.984 176.000 -0.039 0.000 0.916 242 Q CA 1.028 56.843 55.803 0.019 0.000 0.911 242 Q CB 0.140 28.892 28.738 0.023 0.000 1.035 242 Q HN 0.722 nan 8.270 nan 0.000 0.541 243 S N -0.872 114.808 115.700 -0.033 0.000 2.496 243 S HA 0.162 4.633 4.470 0.002 0.000 0.224 243 S C 1.030 175.581 174.600 -0.082 0.000 0.996 243 S CA 0.095 58.249 58.200 -0.078 0.000 0.927 243 S CB 0.215 63.391 63.200 -0.040 0.000 0.774 243 S HN 0.362 nan 8.310 nan 0.000 0.524 244 G N 0.144 108.904 108.800 -0.066 0.000 2.508 244 G HA2 0.499 4.460 3.960 0.002 0.000 0.278 244 G HA3 0.499 4.460 3.960 0.002 0.000 0.278 244 G C 0.579 175.259 174.900 -0.367 0.000 1.389 244 G CA -0.477 44.459 45.100 -0.273 0.000 1.050 244 G HN 1.292 nan 8.290 nan 0.000 0.522 245 A N -2.522 119.905 122.820 -0.654 0.000 2.869 245 A HA 0.262 4.583 4.320 0.002 0.000 0.280 245 A C 2.084 179.355 177.584 -0.521 0.000 1.458 245 A CA 1.808 53.505 52.037 -0.567 0.000 0.776 245 A CB -1.534 17.318 19.000 -0.247 0.000 1.028 245 A HN 2.969 nan 8.150 nan 0.000 0.547 246 G N -1.749 106.721 108.800 -0.550 0.000 2.184 246 G HA2 -0.363 3.598 3.960 0.002 0.000 0.264 246 G HA3 -0.363 3.598 3.960 0.002 0.000 0.264 246 G C 0.842 175.728 174.900 -0.023 0.000 0.975 246 G CA 1.363 46.306 45.100 -0.262 0.000 0.642 246 G HN 1.559 nan 8.290 nan 0.000 0.536 247 R N 1.023 121.484 120.500 -0.066 0.000 2.139 247 R HA -0.060 4.281 4.340 0.002 0.000 0.243 247 R C 2.773 179.034 176.300 -0.065 0.000 1.145 247 R CA 2.659 58.729 56.100 -0.050 0.000 0.976 247 R CB -0.678 29.565 30.300 -0.094 0.000 0.866 247 R HN 0.752 nan 8.270 nan 0.000 0.449 248 T N -4.554 109.952 114.554 -0.079 0.000 3.122 248 T HA 0.337 4.688 4.350 0.002 0.000 0.250 248 T C 1.201 175.883 174.700 -0.031 0.000 1.067 248 T CA 0.340 62.402 62.100 -0.063 0.000 0.966 248 T CB 0.658 69.487 68.868 -0.064 0.000 1.002 248 T HN 0.353 nan 8.240 nan 0.000 0.542 249 G N 1.139 109.930 108.800 -0.015 0.000 2.259 249 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 249 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 249 G C 0.258 175.156 174.900 -0.003 0.000 1.001 249 G CA 0.070 45.173 45.100 0.003 0.000 0.627 249 G HN 1.184 nan 8.290 nan 0.000 0.501 250 T N -1.550 112.984 114.554 -0.032 0.000 2.916 250 T HA 0.682 5.033 4.350 0.002 0.000 0.292 250 T C 1.129 175.746 174.700 -0.139 0.000 1.055 250 T CA -0.021 62.051 62.100 -0.046 0.000 1.009 250 T CB 2.198 71.060 68.868 -0.011 0.000 1.118 250 T HN 0.730 nan 8.240 nan 0.000 0.497 251 L N 0.052 121.157 121.223 -0.197 0.000 2.013 251 L HA 0.252 4.593 4.340 0.002 0.000 0.212 251 L C -0.150 176.331 176.870 -0.648 0.000 1.073 251 L CA 1.770 56.334 54.840 -0.460 0.000 0.753 251 L CB -0.683 41.151 42.059 -0.375 0.000 0.890 251 L HN 0.722 nan 8.230 nan 0.000 0.432 252 F N -2.320 117.562 119.950 -0.115 0.000 2.520 252 F HA 0.492 5.020 4.527 0.001 0.000 0.322 252 F C 1.111 176.885 175.800 -0.043 0.000 1.103 252 F CA -0.301 57.657 58.000 -0.070 0.000 0.926 252 F CB 1.263 40.231 39.000 -0.052 0.000 1.154 252 F HN -0.125 nan 8.300 nan 0.000 0.453 253 A N 3.035 125.931 122.820 0.127 0.000 1.978 253 A HA -0.168 4.153 4.320 0.002 0.000 0.220 253 A C 2.155 179.796 177.584 0.096 0.000 1.170 253 A CA 1.523 53.606 52.037 0.077 0.000 0.636 253 A CB -0.437 18.597 19.000 0.056 0.000 0.810 253 A HN 0.738 nan 8.150 nan 0.000 0.448 254 M N -0.073 119.606 119.600 0.131 0.000 2.202 254 M HA -0.172 4.309 4.480 0.002 0.000 0.262 254 M C 1.732 178.072 176.300 0.067 0.000 1.063 254 M CA 1.393 56.748 55.300 0.091 0.000 1.097 254 M CB -1.488 31.155 32.600 0.073 0.000 1.382 254 M HN 0.574 nan 8.290 nan 0.000 0.413 255 E N -0.166 120.080 120.200 0.077 0.000 2.209 255 E HA -0.219 4.132 4.350 0.002 0.000 0.196 255 E C 1.537 178.158 176.600 0.035 0.000 0.993 255 E CA 0.899 57.327 56.400 0.047 0.000 0.819 255 E CB -0.218 29.512 29.700 0.049 0.000 0.745 255 E HN 0.663 nan 8.360 nan 0.000 0.477 256 Q N -0.627 119.197 119.800 0.040 0.000 2.320 256 Q HA 0.119 4.460 4.340 0.002 0.000 0.201 256 Q C 1.318 177.340 176.000 0.037 0.000 0.910 256 Q CA 0.053 55.875 55.803 0.033 0.000 0.946 256 Q CB 0.449 29.205 28.738 0.029 0.000 1.062 256 Q HN 0.237 nan 8.270 nan 0.000 0.503 257 M N -1.589 118.036 119.600 0.041 0.000 2.465 257 M HA 0.191 4.672 4.480 0.002 0.000 0.249 257 M C 1.176 177.495 176.300 0.032 0.000 1.130 257 M CA 0.758 56.084 55.300 0.043 0.000 1.067 257 M CB 0.241 32.872 32.600 0.051 0.000 1.394 257 M HN 0.343 nan 8.290 nan 0.000 0.483 258 G N 1.553 110.370 108.800 0.027 0.000 2.159 258 G HA2 -0.193 3.768 3.960 0.002 0.000 0.256 258 G HA3 -0.193 3.768 3.960 0.002 0.000 0.256 258 G C 0.130 175.044 174.900 0.023 0.000 0.977 258 G CA 0.360 45.473 45.100 0.022 0.000 0.652 258 G HN 0.533 nan 8.290 nan 0.000 0.531 259 V N -3.703 116.227 119.914 0.027 0.000 3.147 259 V HA 0.979 5.100 4.120 0.002 0.000 0.306 259 V C -0.033 176.089 176.094 0.046 0.000 1.209 259 V CA -0.780 61.541 62.300 0.035 0.000 1.023 259 V CB 1.593 33.430 31.823 0.023 0.000 1.059 259 V HN 1.802 nan 8.190 nan 0.000 0.435 260 A N 3.015 125.881 122.820 0.078 0.000 2.330 260 A HA 1.014 5.335 4.320 0.002 0.000 0.327 260 A C -2.452 175.207 177.584 0.125 0.000 1.155 260 A CA -1.756 50.342 52.037 0.101 0.000 0.803 260 A CB 1.252 20.348 19.000 0.160 0.000 1.208 260 A HN 0.822 nan 8.150 nan 0.000 0.477 261 P HA 0.300 nan 4.420 nan 0.000 0.279 261 P C -0.499 176.879 177.300 0.130 0.000 1.276 261 P CA -0.268 62.886 63.100 0.089 0.000 0.801 261 P CB 1.210 32.947 31.700 0.063 0.000 1.127 262 D N -0.814 119.634 120.400 0.079 0.000 2.240 262 D HA 0.133 4.774 4.640 0.002 0.000 0.206 262 D C 0.460 176.804 176.300 0.073 0.000 0.963 262 D CA 1.099 55.135 54.000 0.060 0.000 0.863 262 D CB 0.398 41.199 40.800 0.002 0.000 0.973 262 D HN 0.235 nan 8.370 nan 0.000 0.501 263 L N -0.136 121.118 121.223 0.052 0.000 2.422 263 L HA 0.375 4.716 4.340 0.002 0.000 0.264 263 L C -0.645 176.236 176.870 0.019 0.000 0.984 263 L CA -0.407 54.452 54.840 0.032 0.000 0.819 263 L CB 2.784 44.854 42.059 0.018 0.000 1.330 263 L HN -0.342 nan 8.230 nan 0.000 0.410 264 T N 0.156 114.708 114.554 -0.002 0.000 2.916 264 T HA 0.581 4.932 4.350 0.002 0.000 0.298 264 T C -0.486 174.223 174.700 0.015 0.000 1.031 264 T CA -0.619 61.475 62.100 -0.011 0.000 0.993 264 T CB 1.935 70.716 68.868 -0.146 0.000 1.045 264 T HN 0.694 nan 8.240 nan 0.000 0.454 265 T N 0.726 115.305 114.554 0.043 0.000 2.888 265 T HA 0.862 5.213 4.350 0.002 0.000 0.284 265 T C -0.706 174.078 174.700 0.139 0.000 1.017 265 T CA -0.850 61.223 62.100 -0.044 0.000 1.022 265 T CB 0.751 69.596 68.868 -0.038 0.000 1.013 265 T HN 0.507 nan 8.240 nan 0.000 0.465 266 F N -0.249 119.774 119.950 0.122 0.000 2.613 266 F HA 0.996 5.524 4.527 0.002 0.000 0.314 266 F C -0.340 175.514 175.800 0.089 0.000 1.075 266 F CA -1.152 56.950 58.000 0.172 0.000 0.945 266 F CB 1.174 40.348 39.000 0.291 0.000 1.310 266 F HN 1.035 nan 8.300 nan 0.000 0.467 267 A N 0.887 123.881 122.820 0.291 0.000 4.056 267 A HA 0.630 4.951 4.320 0.002 0.000 0.277 267 A C 0.029 177.695 177.584 0.136 0.000 1.037 267 A CA -0.270 51.870 52.037 0.172 0.000 0.572 267 A CB -0.203 18.843 19.000 0.076 0.000 1.685 267 A HN 0.926 nan 8.150 nan 0.000 0.799 268 K N -1.339 119.115 120.400 0.090 0.000 2.331 268 K HA -0.277 4.044 4.320 0.002 0.000 0.159 268 K C 1.503 178.138 176.600 0.058 0.000 0.830 268 K CA 2.019 58.341 56.287 0.059 0.000 0.383 268 K CB -1.725 30.803 32.500 0.046 0.000 0.742 268 K HN 0.593 nan 8.250 nan 0.000 0.782 269 S N 0.650 116.375 115.700 0.041 0.000 2.469 269 S HA -0.085 4.386 4.470 0.002 0.000 0.238 269 S C 1.691 176.322 174.600 0.050 0.000 0.998 269 S CA 1.089 59.316 58.200 0.045 0.000 0.957 269 S CB -0.214 63.010 63.200 0.040 0.000 0.764 269 S HN 0.356 nan 8.310 nan 0.000 0.514 270 I N 1.674 122.270 120.570 0.042 0.000 2.315 270 I HA -0.171 4.000 4.170 0.002 0.000 0.251 270 I C 1.736 177.885 176.117 0.053 0.000 1.125 270 I CA 1.285 62.594 61.300 0.015 0.000 1.392 270 I CB -0.220 37.839 38.000 0.098 0.000 1.065 270 I HN 0.230 nan 8.210 nan 0.000 0.424 271 A N -0.668 122.217 122.820 0.109 0.000 2.503 271 A HA 0.536 4.857 4.320 0.002 0.000 0.263 271 A C 1.560 179.283 177.584 0.232 0.000 1.258 271 A CA 0.247 52.376 52.037 0.153 0.000 0.936 271 A CB -0.794 18.322 19.000 0.194 0.000 1.070 271 A HN 0.667 nan 8.150 nan 0.000 0.522 272 G N -0.688 108.208 108.800 0.159 0.000 2.379 272 G HA2 0.132 4.093 3.960 0.002 0.000 0.297 272 G HA3 0.132 4.093 3.960 0.002 0.000 0.297 272 G C 1.293 176.284 174.900 0.152 0.000 1.004 272 G CA 1.049 46.238 45.100 0.148 0.000 0.921 272 G HN 2.121 nan 8.290 nan 0.000 0.511 273 G N -2.849 105.984 108.800 0.056 0.000 2.164 273 G HA2 0.081 4.042 3.960 0.002 0.000 0.154 273 G HA3 0.081 4.042 3.960 0.002 0.000 0.154 273 G C -0.042 174.470 174.900 -0.647 0.000 1.014 273 G CA -0.033 44.932 45.100 -0.224 0.000 0.683 273 G HN 1.097 nan 8.290 nan 0.000 0.500 274 F N 0.078 120.041 119.950 0.022 0.000 2.565 274 F HA 0.592 5.120 4.527 0.002 0.000 0.313 274 F C -2.309 173.502 175.800 0.019 0.000 1.091 274 F CA -2.734 55.276 58.000 0.018 0.000 0.915 274 F CB 2.050 41.062 39.000 0.020 0.000 1.208 274 F HN -0.193 nan 8.300 nan 0.000 0.453 275 P HA 0.246 nan 4.420 nan 0.000 0.263 275 P C -1.112 176.251 177.300 0.104 0.000 1.247 275 P CA 0.345 63.492 63.100 0.079 0.000 0.876 275 P CB 0.342 32.058 31.700 0.026 0.000 0.928 276 L N 2.970 124.255 121.223 0.104 0.000 2.556 276 L HA 0.824 5.165 4.340 0.002 0.000 0.257 276 L C -1.581 175.341 176.870 0.087 0.000 0.955 276 L CA -0.638 54.262 54.840 0.100 0.000 0.850 276 L CB 1.943 44.075 42.059 0.122 0.000 1.398 276 L HN 0.378 nan 8.230 nan 0.000 0.412 277 A N 1.640 124.476 122.820 0.027 0.000 2.581 277 A HA 1.030 5.351 4.320 0.002 0.000 0.290 277 A C -0.730 176.644 177.584 -0.351 0.000 1.119 277 A CA -0.064 51.913 52.037 -0.099 0.000 0.670 277 A CB 1.313 20.253 19.000 -0.100 0.000 1.280 277 A HN 1.624 nan 8.150 nan 0.000 0.425 278 G N -1.814 106.408 108.800 -0.964 0.000 2.495 278 G HA2 0.640 4.601 3.960 0.002 0.000 0.294 278 G HA3 0.640 4.601 3.960 0.002 0.000 0.294 278 G C -2.048 172.201 174.900 -1.084 0.000 1.397 278 G CA 0.054 44.523 45.100 -1.052 0.000 0.790 278 G HN 1.504 nan 8.290 nan 0.000 0.486 279 V N 0.221 119.848 119.914 -0.479 0.000 2.577 279 V HA 0.716 4.837 4.120 0.002 0.000 0.303 279 V C -0.349 175.745 176.094 0.001 0.000 1.042 279 V CA -0.610 61.564 62.300 -0.210 0.000 0.872 279 V CB 1.731 33.480 31.823 -0.122 0.000 0.998 279 V HN 0.844 nan 8.190 nan 0.000 0.423 280 T N 3.332 117.936 114.554 0.084 0.000 2.824 280 T HA 0.851 5.202 4.350 0.002 0.000 0.282 280 T C 0.190 174.916 174.700 0.043 0.000 0.993 280 T CA -0.244 61.911 62.100 0.093 0.000 0.967 280 T CB 1.786 70.716 68.868 0.102 0.000 0.960 280 T HN 1.135 nan 8.240 nan 0.000 0.441 281 G N 1.253 110.090 108.800 0.061 0.000 2.600 281 G HA2 0.548 4.509 3.960 0.002 0.000 0.293 281 G HA3 0.548 4.509 3.960 0.002 0.000 0.293 281 G C -1.193 173.800 174.900 0.156 0.000 1.408 281 G CA -1.078 44.080 45.100 0.096 0.000 0.782 281 G HN 0.707 nan 8.290 nan 0.000 0.482 282 R N 0.207 120.826 120.500 0.199 0.000 2.485 282 R HA 0.207 4.548 4.340 0.002 0.000 0.304 282 R C 1.744 178.091 176.300 0.079 0.000 0.934 282 R CA 0.779 56.968 56.100 0.150 0.000 1.102 282 R CB 0.452 30.667 30.300 -0.142 0.000 0.906 282 R HN 0.691 nan 8.270 nan 0.000 0.407 283 A N 4.718 127.601 122.820 0.104 0.000 1.903 283 A HA -0.260 4.061 4.320 0.002 0.000 0.219 283 A C 1.686 179.284 177.584 0.023 0.000 1.191 283 A CA 1.957 54.031 52.037 0.061 0.000 0.638 283 A CB -0.361 18.678 19.000 0.065 0.000 0.823 283 A HN 0.879 nan 8.150 nan 0.000 0.451 284 E N -0.463 119.736 120.200 -0.002 0.000 2.110 284 E HA -0.092 4.259 4.350 0.002 0.000 0.193 284 E C 1.952 178.540 176.600 -0.019 0.000 0.988 284 E CA 1.155 57.544 56.400 -0.018 0.000 0.804 284 E CB -0.501 29.175 29.700 -0.040 0.000 0.745 284 E HN 0.392 nan 8.360 nan 0.000 0.458 285 V N 0.434 120.334 119.914 -0.024 0.000 2.323 285 V HA -0.218 3.903 4.120 0.002 0.000 0.244 285 V C 2.107 178.199 176.094 -0.004 0.000 1.041 285 V CA 1.382 63.670 62.300 -0.020 0.000 1.025 285 V CB -0.364 31.444 31.823 -0.025 0.000 0.656 285 V HN 0.305 nan 8.190 nan 0.000 0.451 286 M N -0.262 119.344 119.600 0.009 0.000 2.149 286 M HA -0.159 4.322 4.480 0.002 0.000 0.261 286 M C 1.718 178.026 176.300 0.013 0.000 1.064 286 M CA 1.561 56.870 55.300 0.016 0.000 1.102 286 M CB -1.207 31.411 32.600 0.030 0.000 1.369 286 M HN 0.317 nan 8.290 nan 0.000 0.408 287 D N 0.252 120.659 120.400 0.011 0.000 2.363 287 D HA 0.106 4.747 4.640 0.002 0.000 0.226 287 D C 1.823 178.124 176.300 0.002 0.000 1.020 287 D CA 0.517 54.523 54.000 0.009 0.000 0.892 287 D CB 0.045 40.851 40.800 0.010 0.000 0.900 287 D HN 0.263 nan 8.370 nan 0.000 0.531 288 A N 0.170 122.988 122.820 -0.003 0.000 1.978 288 A HA -0.092 4.229 4.320 0.002 0.000 0.220 288 A C 1.343 178.923 177.584 -0.007 0.000 1.170 288 A CA 0.581 52.614 52.037 -0.008 0.000 0.636 288 A CB -0.182 18.811 19.000 -0.012 0.000 0.810 288 A HN 0.096 nan 8.150 nan 0.000 0.448 289 V N 0.499 120.410 119.914 -0.005 0.000 2.614 289 V HA 0.420 4.541 4.120 0.002 0.000 0.291 289 V C 0.906 176.999 176.094 -0.002 0.000 1.049 289 V CA -0.428 61.869 62.300 -0.006 0.000 1.038 289 V CB 0.575 32.395 31.823 -0.005 0.000 0.980 289 V HN 0.535 nan 8.190 nan 0.000 0.481 290 A N 7.045 129.862 122.820 -0.004 0.000 2.386 290 A HA 0.548 4.869 4.320 0.002 0.000 0.248 290 A C -2.147 175.437 177.584 -0.000 0.000 1.082 290 A CA -1.221 50.814 52.037 -0.003 0.000 0.789 290 A CB -0.423 18.573 19.000 -0.006 0.000 1.025 290 A HN 0.759 nan 8.150 nan 0.000 0.490 291 P HA 0.253 nan 4.420 nan 0.000 0.262 291 P C 0.954 178.254 177.300 0.000 0.000 1.182 291 P CA 1.877 64.977 63.100 0.002 0.000 0.761 291 P CB 0.458 32.157 31.700 -0.002 0.000 0.795 292 G N 2.546 111.348 108.800 0.004 0.000 2.195 292 G HA2 -0.212 3.748 3.960 0.002 0.000 0.246 292 G HA3 -0.212 3.748 3.960 0.002 0.000 0.246 292 G C 1.028 175.931 174.900 0.005 0.000 0.984 292 G CA 0.040 45.142 45.100 0.003 0.000 0.633 292 G HN 0.795 nan 8.290 nan 0.000 0.525 293 G N -0.255 108.548 108.800 0.005 0.000 3.042 293 G HA2 0.528 4.489 3.960 0.002 0.000 0.212 293 G HA3 0.528 4.489 3.960 0.002 0.000 0.212 293 G C 0.428 175.331 174.900 0.005 0.000 1.166 293 G CA 0.376 45.477 45.100 0.001 0.000 0.767 293 G HN 0.570 nan 8.290 nan 0.000 0.546 294 L N -0.477 120.757 121.223 0.017 0.000 2.401 294 L HA 0.803 5.144 4.340 0.002 0.000 0.266 294 L C 0.246 177.144 176.870 0.047 0.000 0.991 294 L CA -0.621 54.236 54.840 0.027 0.000 0.818 294 L CB 2.431 44.509 42.059 0.032 0.000 1.321 294 L HN 0.207 nan 8.230 nan 0.000 0.413 295 G N 0.738 109.572 108.800 0.056 0.000 2.368 295 G HA2 0.484 4.445 3.960 0.002 0.000 0.302 295 G HA3 0.484 4.445 3.960 0.002 0.000 0.302 295 G C -1.327 173.619 174.900 0.076 0.000 1.329 295 G CA -0.047 45.102 45.100 0.083 0.000 0.935 295 G HN 0.985 nan 8.290 nan 0.000 0.590 296 G N -1.899 106.962 108.800 0.101 0.000 2.556 296 G HA2 0.614 4.575 3.960 0.002 0.000 0.294 296 G HA3 0.614 4.575 3.960 0.002 0.000 0.294 296 G C 0.539 175.508 174.900 0.115 0.000 1.516 296 G CA 0.978 46.129 45.100 0.085 0.000 0.824 296 G HN 1.180 nan 8.290 nan 0.000 0.535 297 T N 0.597 115.174 114.554 0.038 0.000 2.607 297 T HA -0.194 4.157 4.350 0.002 0.000 0.267 297 T C 1.801 176.656 174.700 0.260 0.000 1.049 297 T CA 2.365 64.487 62.100 0.037 0.000 1.162 297 T CB -0.300 68.409 68.868 -0.264 0.000 0.863 297 T HN 0.473 nan 8.240 nan 0.000 0.424 298 Y N 1.339 121.780 120.300 0.235 0.000 2.519 298 Y HA 0.545 5.096 4.550 0.002 0.000 0.287 298 Y C 1.614 177.678 175.900 0.273 0.000 1.128 298 Y CA -1.037 57.222 58.100 0.266 0.000 1.282 298 Y CB -1.060 37.490 38.460 0.150 0.000 1.027 298 Y HN 0.162 nan 8.280 nan 0.000 0.551 299 A N 1.025 124.073 122.820 0.381 0.000 2.610 299 A HA 0.240 4.561 4.320 0.002 0.000 0.250 299 A C 1.589 179.392 177.584 0.366 0.000 0.978 299 A CA 1.020 53.239 52.037 0.304 0.000 0.827 299 A CB -1.004 18.154 19.000 0.264 0.000 0.867 299 A HN 1.038 nan 8.150 nan 0.000 0.495 300 G N 2.741 111.655 108.800 0.189 0.000 2.372 300 G HA2 -0.295 3.666 3.960 0.002 0.000 0.297 300 G HA3 -0.295 3.666 3.960 0.002 0.000 0.297 300 G C 0.204 175.335 174.900 0.384 0.000 1.005 300 G CA 0.365 45.533 45.100 0.113 0.000 1.173 300 G HN 1.379 nan 8.290 nan 0.000 0.511 301 N N 0.613 119.484 118.700 0.285 0.000 2.412 301 N HA 0.078 4.819 4.740 0.002 0.000 0.258 301 N C -0.358 175.233 175.510 0.135 0.000 1.236 301 N CA -0.605 52.589 53.050 0.240 0.000 0.882 301 N CB 0.963 39.548 38.487 0.162 0.000 1.066 301 N HN 0.070 nan 8.380 nan 0.000 0.465 302 P HA -0.175 nan 4.420 nan 0.000 0.214 302 P C 1.446 178.717 177.300 -0.048 0.000 1.169 302 P CA 1.231 64.240 63.100 -0.152 0.000 0.908 302 P CB 0.169 31.635 31.700 -0.390 0.000 0.791 303 I N -0.448 120.091 120.570 -0.052 0.000 2.163 303 I HA -0.247 3.924 4.170 0.002 0.000 0.243 303 I C 2.368 178.410 176.117 -0.125 0.000 1.085 303 I CA 1.804 63.049 61.300 -0.092 0.000 1.347 303 I CB -1.471 36.494 38.000 -0.058 0.000 1.044 303 I HN -0.119 nan 8.210 nan 0.000 0.408 304 A N -0.789 122.027 122.820 -0.006 0.000 1.933 304 A HA -0.232 4.089 4.320 0.002 0.000 0.218 304 A C 2.476 180.068 177.584 0.013 0.000 1.175 304 A CA 1.894 53.959 52.037 0.047 0.000 0.628 304 A CB -1.367 17.717 19.000 0.139 0.000 0.814 304 A HN 0.546 nan 8.150 nan 0.000 0.444 305 C N -0.824 118.495 119.300 0.032 0.000 2.432 305 C HA -0.088 4.373 4.460 0.002 0.000 0.277 305 C C 2.891 177.880 174.990 -0.002 0.000 1.249 305 C CA 1.273 60.311 59.018 0.034 0.000 1.725 305 C CB -1.343 26.462 27.740 0.108 0.000 2.028 305 C HN 0.678 nan 8.230 nan 0.000 0.477 306 V N 0.788 120.684 119.914 -0.029 0.000 2.427 306 V HA -0.064 4.057 4.120 0.002 0.000 0.248 306 V C 2.464 178.502 176.094 -0.093 0.000 1.051 306 V CA 2.136 64.405 62.300 -0.051 0.000 1.048 306 V CB -1.517 30.270 31.823 -0.061 0.000 0.666 306 V HN 0.426 nan 8.190 nan 0.000 0.456 307 A N 1.044 123.765 122.820 -0.165 0.000 1.865 307 A HA -0.004 4.317 4.320 0.002 0.000 0.217 307 A C 2.563 180.112 177.584 -0.059 0.000 1.191 307 A CA 2.760 54.678 52.037 -0.198 0.000 0.623 307 A CB -1.281 17.483 19.000 -0.393 0.000 0.826 307 A HN 1.013 nan 8.150 nan 0.000 0.444 308 A N -0.311 122.497 122.820 -0.020 0.000 1.908 308 A HA -0.083 4.238 4.320 0.002 0.000 0.218 308 A C 2.177 179.742 177.584 -0.030 0.000 1.181 308 A CA 1.593 53.627 52.037 -0.005 0.000 0.627 308 A CB -0.685 18.317 19.000 0.003 0.000 0.818 308 A HN 0.490 nan 8.150 nan 0.000 0.445 309 L N -1.081 120.122 121.223 -0.033 0.000 2.079 309 L HA -0.198 4.143 4.340 0.002 0.000 0.210 309 L C 2.644 179.495 176.870 -0.031 0.000 1.081 309 L CA 1.656 56.477 54.840 -0.032 0.000 0.752 309 L CB -0.415 41.634 42.059 -0.018 0.000 0.896 309 L HN 0.364 nan 8.230 nan 0.000 0.433 310 E N -0.104 120.072 120.200 -0.040 0.000 2.107 310 E HA -0.129 4.222 4.350 0.002 0.000 0.191 310 E C 2.173 178.736 176.600 -0.062 0.000 0.982 310 E CA 0.791 57.161 56.400 -0.050 0.000 0.809 310 E CB -0.113 29.551 29.700 -0.060 0.000 0.756 310 E HN 0.150 nan 8.360 nan 0.000 0.459 311 V N 0.729 120.621 119.914 -0.037 0.000 2.287 311 V HA -0.285 3.836 4.120 0.002 0.000 0.248 311 V C 2.380 178.534 176.094 0.100 0.000 1.053 311 V CA 1.740 64.049 62.300 0.014 0.000 1.027 311 V CB -0.485 31.376 31.823 0.064 0.000 0.646 311 V HN 0.309 nan 8.190 nan 0.000 0.447 312 L N -0.649 120.592 121.223 0.031 0.000 2.046 312 L HA -0.211 4.130 4.340 0.002 0.000 0.208 312 L C 2.598 179.496 176.870 0.048 0.000 1.077 312 L CA 1.767 56.616 54.840 0.015 0.000 0.747 312 L CB -0.693 41.331 42.059 -0.059 0.000 0.896 312 L HN 0.299 nan 8.230 nan 0.000 0.432 313 K N -0.329 120.077 120.400 0.010 0.000 2.097 313 K HA -0.131 4.190 4.320 0.002 0.000 0.206 313 K C 2.059 178.661 176.600 0.004 0.000 1.049 313 K CA 1.090 57.380 56.287 0.005 0.000 0.933 313 K CB -0.243 32.251 32.500 -0.011 0.000 0.717 313 K HN 0.106 nan 8.250 nan 0.000 0.442 314 V N 0.870 120.764 119.914 -0.035 0.000 2.343 314 V HA -0.223 3.898 4.120 0.002 0.000 0.247 314 V C 1.922 177.975 176.094 -0.069 0.000 1.051 314 V CA 1.631 63.868 62.300 -0.106 0.000 1.036 314 V CB -0.495 31.132 31.823 -0.326 0.000 0.654 314 V HN 0.171 nan 8.190 nan 0.000 0.451 315 F N 0.467 120.360 119.950 -0.096 0.000 2.161 315 F HA -0.205 4.322 4.527 0.001 0.000 0.300 315 F C 2.428 178.196 175.800 -0.054 0.000 1.089 315 F CA 2.120 60.075 58.000 -0.076 0.000 1.282 315 F CB -0.144 38.801 39.000 -0.091 0.000 1.010 315 F HN 0.190 nan 8.300 nan 0.000 0.485 316 E N 0.158 120.435 120.200 0.128 0.000 2.016 316 E HA -0.164 4.187 4.350 0.002 0.000 0.190 316 E C 2.128 178.744 176.600 0.027 0.000 0.985 316 E CA 1.457 57.896 56.400 0.065 0.000 0.802 316 E CB -0.390 29.336 29.700 0.043 0.000 0.762 316 E HN 0.396 nan 8.360 nan 0.000 0.448 317 Q N 0.011 119.818 119.800 0.013 0.000 2.061 317 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 317 Q C 1.561 177.559 176.000 -0.004 0.000 0.984 317 Q CA 1.752 57.558 55.803 0.005 0.000 0.846 317 Q CB -0.115 28.627 28.738 0.006 0.000 0.902 317 Q HN 0.379 nan 8.270 nan 0.000 0.421 318 E N 0.265 120.450 120.200 -0.026 0.000 2.437 318 E HA 0.009 4.360 4.350 0.002 0.000 0.189 318 E C -0.355 176.212 176.600 -0.055 0.000 1.054 318 E CA -0.294 56.082 56.400 -0.039 0.000 0.874 318 E CB 0.077 29.747 29.700 -0.050 0.000 1.011 318 E HN 0.248 nan 8.360 nan 0.000 0.474 319 N N 0.802 119.482 118.700 -0.034 0.000 2.725 319 N HA -0.214 4.527 4.740 0.002 0.000 0.251 319 N C 0.233 175.713 175.510 -0.050 0.000 1.031 319 N CA 0.188 53.227 53.050 -0.018 0.000 0.720 319 N CB -1.142 37.338 38.487 -0.011 0.000 0.930 319 N HN 0.269 nan 8.380 nan 0.000 0.543 320 L N -0.544 120.604 121.223 -0.126 0.000 2.201 320 L HA -0.113 4.228 4.340 0.002 0.000 0.212 320 L C 2.133 178.981 176.870 -0.038 0.000 1.105 320 L CA 0.812 55.502 54.840 -0.250 0.000 0.775 320 L CB -0.245 41.287 42.059 -0.878 0.000 0.913 320 L HN 0.416 nan 8.230 nan 0.000 0.440 321 L N -0.659 120.646 121.223 0.136 0.000 2.027 321 L HA -0.217 4.124 4.340 0.002 0.000 0.206 321 L C 2.684 179.587 176.870 0.056 0.000 1.074 321 L CA 1.050 55.980 54.840 0.150 0.000 0.745 321 L CB -0.435 41.703 42.059 0.133 0.000 0.898 321 L HN 0.266 nan 8.230 nan 0.000 0.433 322 Q N 0.794 120.613 119.800 0.031 0.000 2.124 322 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 322 Q C 2.056 178.055 176.000 -0.001 0.000 0.977 322 Q CA 1.704 57.515 55.803 0.012 0.000 0.850 322 Q CB -0.033 28.710 28.738 0.008 0.000 0.901 322 Q HN 0.288 nan 8.270 nan 0.000 0.429 323 K N -0.455 119.934 120.400 -0.017 0.000 2.097 323 K HA -0.065 4.256 4.320 0.002 0.000 0.206 323 K C 2.023 178.606 176.600 -0.029 0.000 1.049 323 K CA 0.971 57.239 56.287 -0.032 0.000 0.933 323 K CB -0.240 32.224 32.500 -0.061 0.000 0.717 323 K HN 0.284 nan 8.250 nan 0.000 0.442 324 A N 2.196 125.005 122.820 -0.019 0.000 1.883 324 A HA -0.217 4.104 4.320 0.002 0.000 0.217 324 A C 1.862 179.440 177.584 -0.009 0.000 1.186 324 A CA 1.684 53.714 52.037 -0.012 0.000 0.624 324 A CB -0.489 18.525 19.000 0.024 0.000 0.822 324 A HN 0.238 nan 8.150 nan 0.000 0.444 325 N N 0.541 119.241 118.700 -0.000 0.000 2.084 325 N HA -0.133 4.608 4.740 0.002 0.000 0.190 325 N C 1.170 176.679 175.510 -0.001 0.000 1.030 325 N CA 1.647 54.698 53.050 0.001 0.000 0.849 325 N CB -0.503 37.987 38.487 0.006 0.000 1.012 325 N HN 0.467 nan 8.380 nan 0.000 0.423 326 D N 0.882 121.280 120.400 -0.004 0.000 2.144 326 D HA -0.116 4.525 4.640 0.002 0.000 0.199 326 D C 2.083 178.379 176.300 -0.005 0.000 0.984 326 D CA 0.351 54.349 54.000 -0.003 0.000 0.834 326 D CB -0.367 40.430 40.800 -0.004 0.000 0.955 326 D HN 0.157 nan 8.370 nan 0.000 0.465 327 L N 1.062 122.276 121.223 -0.015 0.000 2.046 327 L HA 0.017 4.358 4.340 0.002 0.000 0.208 327 L C 2.150 179.010 176.870 -0.016 0.000 1.077 327 L CA 2.079 56.905 54.840 -0.023 0.000 0.747 327 L CB -0.927 41.104 42.059 -0.046 0.000 0.896 327 L HN 0.036 nan 8.230 nan 0.000 0.432 328 G N -1.309 107.484 108.800 -0.012 0.000 2.421 328 G HA2 -0.341 3.620 3.960 0.002 0.000 0.216 328 G HA3 -0.341 3.620 3.960 0.002 0.000 0.216 328 G C 1.498 176.404 174.900 0.010 0.000 1.171 328 G CA 0.829 45.928 45.100 -0.002 0.000 0.775 328 G HN 0.468 nan 8.290 nan 0.000 0.543 329 Q N 0.665 120.471 119.800 0.009 0.000 2.084 329 Q HA -0.011 4.330 4.340 0.002 0.000 0.202 329 Q C 2.479 178.489 176.000 0.017 0.000 0.978 329 Q CA 1.659 57.471 55.803 0.014 0.000 0.844 329 Q CB -0.247 28.498 28.738 0.012 0.000 0.898 329 Q HN 0.490 nan 8.270 nan 0.000 0.426 330 K N -0.403 120.006 120.400 0.015 0.000 2.097 330 K HA -0.098 4.223 4.320 0.002 0.000 0.206 330 K C 2.078 178.696 176.600 0.030 0.000 1.049 330 K CA 1.232 57.531 56.287 0.021 0.000 0.933 330 K CB -0.138 32.373 32.500 0.019 0.000 0.717 330 K HN 0.239 nan 8.250 nan 0.000 0.442 331 L N 0.975 122.215 121.223 0.029 0.000 2.044 331 L HA -0.158 4.183 4.340 0.002 0.000 0.205 331 L C 2.298 179.196 176.870 0.045 0.000 1.075 331 L CA 1.290 56.157 54.840 0.045 0.000 0.747 331 L CB -0.287 41.791 42.059 0.032 0.000 0.903 331 L HN 0.106 nan 8.230 nan 0.000 0.435 332 K N -0.114 120.307 120.400 0.035 0.000 2.057 332 K HA -0.168 4.153 4.320 0.002 0.000 0.207 332 K C 1.710 178.327 176.600 0.028 0.000 1.049 332 K CA 1.404 57.711 56.287 0.033 0.000 0.931 332 K CB -0.207 32.312 32.500 0.032 0.000 0.714 332 K HN 0.264 nan 8.250 nan 0.000 0.440 333 D N 0.344 120.759 120.400 0.026 0.000 2.104 333 D HA -0.140 4.501 4.640 0.002 0.000 0.194 333 D C 1.992 178.306 176.300 0.024 0.000 0.994 333 D CA 1.543 55.557 54.000 0.023 0.000 0.830 333 D CB -0.558 40.255 40.800 0.021 0.000 0.959 333 D HN 0.361 nan 8.370 nan 0.000 0.452 334 G N 0.516 109.335 108.800 0.032 0.000 2.422 334 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 334 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 334 G C 1.840 176.757 174.900 0.029 0.000 1.146 334 G CA 0.303 45.424 45.100 0.036 0.000 0.769 334 G HN 0.244 nan 8.290 nan 0.000 0.547 335 L N -0.274 120.966 121.223 0.028 0.000 2.072 335 L HA 0.080 4.421 4.340 0.002 0.000 0.205 335 L C 2.849 179.709 176.870 -0.016 0.000 1.079 335 L CA 0.404 55.248 54.840 0.007 0.000 0.752 335 L CB -0.351 41.720 42.059 0.020 0.000 0.906 335 L HN 0.154 nan 8.230 nan 0.000 0.436 336 L N -0.415 120.808 121.223 0.000 0.000 2.131 336 L HA -0.212 4.129 4.340 0.002 0.000 0.210 336 L C 2.829 179.696 176.870 -0.005 0.000 1.092 336 L CA 1.073 55.912 54.840 -0.001 0.000 0.759 336 L CB -0.628 41.437 42.059 0.011 0.000 0.903 336 L HN 0.260 nan 8.230 nan 0.000 0.435 337 A N 0.431 123.252 122.820 0.002 0.000 1.855 337 A HA -0.181 4.140 4.320 0.002 0.000 0.215 337 A C 2.174 179.759 177.584 0.002 0.000 1.191 337 A CA 1.514 53.554 52.037 0.004 0.000 0.613 337 A CB -0.666 18.342 19.000 0.013 0.000 0.829 337 A HN 0.338 nan 8.150 nan 0.000 0.442 338 I N -0.016 120.554 120.570 0.000 0.000 2.264 338 I HA -0.310 3.861 4.170 0.002 0.000 0.248 338 I C 2.871 178.982 176.117 -0.010 0.000 1.111 338 I CA 1.116 62.422 61.300 0.011 0.000 1.382 338 I CB -0.310 37.658 38.000 -0.054 0.000 1.060 338 I HN 0.362 nan 8.210 nan 0.000 0.418 339 A N 0.238 123.016 122.820 -0.070 0.000 1.969 339 A HA -0.189 4.132 4.320 0.002 0.000 0.218 339 A C 2.151 179.716 177.584 -0.031 0.000 1.169 339 A CA 1.311 53.304 52.037 -0.073 0.000 0.635 339 A CB -0.519 18.444 19.000 -0.062 0.000 0.810 339 A HN 0.438 nan 8.150 nan 0.000 0.445 340 E N -0.790 119.395 120.200 -0.026 0.000 2.333 340 E HA -0.163 4.188 4.350 0.002 0.000 0.198 340 E C 1.679 178.239 176.600 -0.066 0.000 1.007 340 E CA 1.165 57.547 56.400 -0.030 0.000 0.845 340 E CB -0.020 29.667 29.700 -0.021 0.000 0.766 340 E HN 0.636 nan 8.360 nan 0.000 0.507 341 K N -0.106 120.230 120.400 -0.107 0.000 2.374 341 K HA 0.038 4.359 4.320 0.002 0.000 0.202 341 K C -0.461 175.804 176.600 -0.558 0.000 1.040 341 K CA 0.102 56.222 56.287 -0.278 0.000 1.085 341 K CB 0.650 32.984 32.500 -0.277 0.000 0.873 341 K HN 0.025 nan 8.250 nan 0.000 0.539 342 H N -0.158 118.870 119.070 -0.069 0.000 3.162 342 H HA 0.148 4.705 4.556 0.002 0.000 0.309 342 H C -2.456 172.839 175.328 -0.054 0.000 1.156 342 H CA -1.633 54.375 56.048 -0.066 0.000 1.586 342 H CB 1.912 31.575 29.762 -0.165 0.000 1.740 342 H HN -0.054 nan 8.280 nan 0.000 0.525 343 P HA -0.196 nan 4.420 nan 0.000 0.217 343 P C 1.194 178.575 177.300 0.135 0.000 1.148 343 P CA 1.271 64.428 63.100 0.095 0.000 0.834 343 P CB 0.562 32.313 31.700 0.085 0.000 0.783 344 E N -0.475 119.814 120.200 0.148 0.000 2.233 344 E HA -0.141 4.210 4.350 0.002 0.000 0.199 344 E C 0.664 177.329 176.600 0.108 0.000 1.004 344 E CA 0.684 57.180 56.400 0.160 0.000 0.819 344 E CB -0.904 28.912 29.700 0.194 0.000 0.738 344 E HN 0.354 nan 8.360 nan 0.000 0.478 345 I N 0.904 121.492 120.570 0.030 0.000 2.329 345 I HA 0.079 4.250 4.170 0.002 0.000 0.295 345 I C 1.362 177.526 176.117 0.078 0.000 1.109 345 I CA -0.071 61.208 61.300 -0.034 0.000 1.297 345 I CB 1.004 38.900 38.000 -0.174 0.000 1.433 345 I HN 0.043 nan 8.210 nan 0.000 0.509 346 G N 4.070 112.953 108.800 0.138 0.000 2.838 346 G HA2 0.008 3.969 3.960 0.002 0.000 0.210 346 G HA3 0.008 3.969 3.960 0.002 0.000 0.210 346 G C -0.004 175.045 174.900 0.248 0.000 1.153 346 G CA 0.213 45.514 45.100 0.335 0.000 0.778 346 G HN 0.569 nan 8.290 nan 0.000 0.539 347 D N -1.017 119.451 120.400 0.113 0.000 2.803 347 D HA 0.446 5.087 4.640 0.002 0.000 0.218 347 D C -1.330 174.998 176.300 0.047 0.000 1.245 347 D CA -0.333 53.732 54.000 0.108 0.000 0.821 347 D CB 2.280 43.166 40.800 0.143 0.000 1.626 347 D HN -0.124 nan 8.370 nan 0.000 0.487 348 V N 3.954 123.903 119.914 0.057 0.000 2.482 348 V HA 0.728 4.849 4.120 0.002 0.000 0.295 348 V C -0.161 175.968 176.094 0.058 0.000 1.026 348 V CA -0.594 61.730 62.300 0.041 0.000 0.856 348 V CB 1.433 33.275 31.823 0.031 0.000 1.001 348 V HN 0.689 nan 8.190 nan 0.000 0.424 349 R N 2.997 123.535 120.500 0.062 0.000 2.766 349 R HA 0.955 5.296 4.340 0.002 0.000 0.270 349 R C -0.334 176.016 176.300 0.084 0.000 1.035 349 R CA -0.582 55.563 56.100 0.075 0.000 0.911 349 R CB 2.179 32.535 30.300 0.094 0.000 1.243 349 R HN 1.316 nan 8.270 nan 0.000 0.460 350 G N 0.468 109.309 108.800 0.068 0.000 2.326 350 G HA2 0.195 4.156 3.960 0.002 0.000 0.478 350 G HA3 0.195 4.156 3.960 0.002 0.000 0.478 350 G C -1.496 173.412 174.900 0.013 0.000 1.551 350 G CA -1.018 44.108 45.100 0.043 0.000 0.946 350 G HN 0.413 nan 8.290 nan 0.000 0.671 351 L N 1.739 122.948 121.223 -0.023 0.000 2.360 351 L HA 0.673 5.014 4.340 0.002 0.000 0.271 351 L C 1.778 178.629 176.870 -0.031 0.000 1.057 351 L CA 0.476 55.304 54.840 -0.019 0.000 0.803 351 L CB 1.175 43.219 42.059 -0.025 0.000 1.207 351 L HN 1.822 nan 8.230 nan 0.000 0.445 352 G N 2.114 110.904 108.800 -0.017 0.000 2.685 352 G HA2 -0.394 3.567 3.960 0.002 0.000 0.329 352 G HA3 -0.394 3.567 3.960 0.002 0.000 0.329 352 G C 0.570 175.459 174.900 -0.018 0.000 1.271 352 G CA 0.579 45.669 45.100 -0.017 0.000 1.003 352 G HN 0.975 nan 8.290 nan 0.000 0.549 353 A N -0.897 121.906 122.820 -0.028 0.000 2.545 353 A HA 0.690 5.011 4.320 0.002 0.000 0.277 353 A C 1.110 178.683 177.584 -0.018 0.000 1.301 353 A CA 0.900 52.920 52.037 -0.027 0.000 0.935 353 A CB 0.025 19.000 19.000 -0.042 0.000 1.093 353 A HN 0.692 nan 8.150 nan 0.000 0.519 354 M N 2.165 121.731 119.600 -0.057 0.000 3.396 354 M HA 0.286 4.767 4.480 0.002 0.000 0.255 354 M C -1.217 175.126 176.300 0.071 0.000 1.398 354 M CA -0.075 55.141 55.300 -0.140 0.000 1.554 354 M CB -0.382 31.958 32.600 -0.432 0.000 1.070 354 M HN 0.111 nan 8.290 nan 0.000 0.587 355 I N 2.008 122.725 120.570 0.245 0.000 2.428 355 I HA 0.725 4.896 4.170 0.002 0.000 0.296 355 I C 0.178 176.449 176.117 0.256 0.000 0.985 355 I CA -0.571 60.864 61.300 0.226 0.000 1.260 355 I CB 0.968 39.027 38.000 0.098 0.000 1.389 355 I HN 0.545 nan 8.210 nan 0.000 0.484 356 A N 6.712 129.620 122.820 0.147 0.000 2.612 356 A HA 0.867 5.188 4.320 0.002 0.000 0.293 356 A C -1.021 176.549 177.584 -0.022 0.000 1.075 356 A CA -0.569 51.451 52.037 -0.028 0.000 0.680 356 A CB 2.080 20.984 19.000 -0.160 0.000 1.279 356 A HN 0.695 nan 8.150 nan 0.000 0.411 357 I N -1.816 118.716 120.570 -0.062 0.000 2.647 357 I HA 0.825 4.996 4.170 0.002 0.000 0.295 357 I C -0.669 175.387 176.117 -0.102 0.000 1.078 357 I CA -0.522 60.748 61.300 -0.049 0.000 1.048 357 I CB 2.183 40.172 38.000 -0.019 0.000 1.239 357 I HN 0.744 nan 8.210 nan 0.000 0.421 358 E N 5.711 125.824 120.200 -0.145 0.000 2.171 358 E HA 0.599 4.950 4.350 0.002 0.000 0.271 358 E C -1.639 174.672 176.600 -0.482 0.000 0.916 358 E CA -0.835 55.386 56.400 -0.298 0.000 0.774 358 E CB 1.942 31.467 29.700 -0.291 0.000 1.128 358 E HN 0.678 nan 8.360 nan 0.000 0.403 359 L N 5.060 126.004 121.223 -0.465 0.000 2.282 359 L HA 0.506 4.847 4.340 0.002 0.000 0.288 359 L C -0.758 175.803 176.870 -0.515 0.000 1.033 359 L CA -0.656 53.972 54.840 -0.353 0.000 0.807 359 L CB 0.601 42.622 42.059 -0.065 0.000 1.209 359 L HN 0.529 nan 8.230 nan 0.000 0.423 360 F N 0.131 120.105 119.950 0.039 0.000 2.561 360 F HA 0.363 4.890 4.527 0.001 0.000 0.321 360 F C 0.433 176.271 175.800 0.063 0.000 1.065 360 F CA -0.960 57.063 58.000 0.039 0.000 0.934 360 F CB 1.637 40.644 39.000 0.010 0.000 1.215 360 F HN 0.406 nan 8.300 nan 0.000 0.471 361 E N 1.068 121.424 120.200 0.260 0.000 2.299 361 E HA 0.075 4.426 4.350 0.002 0.000 0.272 361 E C -0.861 175.836 176.600 0.162 0.000 1.043 361 E CA 0.238 56.738 56.400 0.165 0.000 0.895 361 E CB 0.174 29.944 29.700 0.117 0.000 1.011 361 E HN 0.586 nan 8.360 nan 0.000 0.432 362 D N 2.560 123.045 120.400 0.142 0.000 2.911 362 D HA -0.208 4.433 4.640 0.002 0.000 0.227 362 D C 0.756 177.143 176.300 0.146 0.000 1.164 362 D CA 1.194 55.266 54.000 0.120 0.000 0.782 362 D CB -1.243 39.607 40.800 0.084 0.000 1.094 362 D HN 0.904 nan 8.370 nan 0.000 0.425 363 G N 0.118 109.051 108.800 0.223 0.000 2.168 363 G HA2 -0.357 3.604 3.960 0.002 0.000 0.257 363 G HA3 -0.357 3.604 3.960 0.002 0.000 0.257 363 G C -0.104 174.959 174.900 0.271 0.000 0.997 363 G CA 0.182 45.461 45.100 0.298 0.000 0.708 363 G HN 0.566 nan 8.290 nan 0.000 0.520 364 D N -0.014 120.500 120.400 0.190 0.000 2.383 364 D HA 0.400 5.041 4.640 0.002 0.000 0.245 364 D C 1.218 177.447 176.300 -0.118 0.000 1.263 364 D CA -0.588 53.451 54.000 0.065 0.000 0.936 364 D CB 0.031 40.868 40.800 0.062 0.000 1.053 364 D HN 0.329 nan 8.370 nan 0.000 0.507 365 H N 3.048 121.745 119.070 -0.623 0.000 3.133 365 H HA 0.016 4.573 4.556 0.002 0.000 0.280 365 H C 0.539 175.549 175.328 -0.530 0.000 1.073 365 H CA 0.441 55.791 56.048 -1.162 0.000 1.235 365 H CB -0.517 28.772 29.762 -0.788 0.000 1.287 365 H HN 0.422 nan 8.280 nan 0.000 0.695 366 N N -1.120 117.492 118.700 -0.146 0.000 2.036 366 N HA -0.034 4.707 4.740 0.002 0.000 0.224 366 N C -0.357 175.170 175.510 0.028 0.000 1.381 366 N CA -0.207 52.844 53.050 0.001 0.000 0.746 366 N CB 0.542 39.023 38.487 -0.011 0.000 1.213 366 N HN 0.089 nan 8.380 nan 0.000 0.524 367 K N 1.651 122.122 120.400 0.118 0.000 2.682 367 K HA 0.369 4.690 4.320 0.002 0.000 0.189 367 K C -2.794 173.943 176.600 0.229 0.000 1.062 367 K CA -1.434 54.928 56.287 0.125 0.000 0.997 367 K CB 1.561 34.126 32.500 0.109 0.000 1.405 367 K HN -0.031 nan 8.250 nan 0.000 0.588 368 P HA -0.124 nan 4.420 nan 0.000 0.260 368 P C -0.518 176.837 177.300 0.092 0.000 1.185 368 P CA 0.299 63.483 63.100 0.140 0.000 0.763 368 P CB 0.406 32.128 31.700 0.036 0.000 0.776 369 D N 3.536 123.970 120.400 0.058 0.000 2.767 369 D HA 0.196 4.837 4.640 0.002 0.000 0.241 369 D C 1.278 177.598 176.300 0.033 0.000 1.187 369 D CA -0.223 53.806 54.000 0.048 0.000 0.999 369 D CB 0.020 40.849 40.800 0.048 0.000 1.042 369 D HN 0.215 nan 8.370 nan 0.000 0.510 370 A N 2.452 125.310 122.820 0.063 0.000 1.972 370 A HA -0.193 4.128 4.320 0.002 0.000 0.219 370 A C 2.088 179.678 177.584 0.010 0.000 1.169 370 A CA 1.176 53.254 52.037 0.069 0.000 0.635 370 A CB -0.034 19.044 19.000 0.130 0.000 0.810 370 A HN 0.352 nan 8.150 nan 0.000 0.446 371 K N -0.961 119.439 120.400 0.001 0.000 2.025 371 K HA -0.080 4.241 4.320 0.002 0.000 0.207 371 K C 1.935 178.512 176.600 -0.039 0.000 1.049 371 K CA 1.298 57.571 56.287 -0.024 0.000 0.933 371 K CB -0.378 32.112 32.500 -0.016 0.000 0.714 371 K HN 0.383 nan 8.250 nan 0.000 0.438 372 L N 1.574 122.780 121.223 -0.027 0.000 2.017 372 L HA -0.177 4.164 4.340 0.002 0.000 0.208 372 L C 2.012 178.823 176.870 -0.099 0.000 1.073 372 L CA 1.984 56.792 54.840 -0.054 0.000 0.745 372 L CB -0.932 41.123 42.059 -0.007 0.000 0.894 372 L HN 0.134 nan 8.230 nan 0.000 0.432 373 T N 0.149 114.664 114.554 -0.065 0.000 2.635 373 T HA -0.261 4.090 4.350 0.002 0.000 0.267 373 T C 1.864 176.506 174.700 -0.098 0.000 1.040 373 T CA 1.802 63.856 62.100 -0.078 0.000 1.156 373 T CB -0.715 68.131 68.868 -0.037 0.000 0.863 373 T HN 0.551 nan 8.240 nan 0.000 0.430 374 A N 0.859 123.632 122.820 -0.079 0.000 2.015 374 A HA -0.098 4.223 4.320 0.002 0.000 0.219 374 A C 2.204 179.726 177.584 -0.103 0.000 1.163 374 A CA 1.702 53.685 52.037 -0.090 0.000 0.646 374 A CB -0.518 18.429 19.000 -0.088 0.000 0.806 374 A HN 0.616 nan 8.150 nan 0.000 0.448 375 E N -0.224 119.909 120.200 -0.112 0.000 2.072 375 E HA -0.142 4.209 4.350 0.002 0.000 0.191 375 E C 1.772 178.274 176.600 -0.163 0.000 0.985 375 E CA 1.014 57.341 56.400 -0.121 0.000 0.801 375 E CB -0.092 29.537 29.700 -0.117 0.000 0.750 375 E HN 0.513 nan 8.360 nan 0.000 0.452 376 I N 0.941 121.372 120.570 -0.232 0.000 2.226 376 I HA -0.220 3.951 4.170 0.002 0.000 0.245 376 I C 2.524 178.529 176.117 -0.186 0.000 1.100 376 I CA 0.772 61.886 61.300 -0.310 0.000 1.374 376 I CB -1.114 36.600 38.000 -0.477 0.000 1.057 376 I HN 0.079 nan 8.210 nan 0.000 0.413 377 V N 1.509 121.346 119.914 -0.128 0.000 2.287 377 V HA -0.310 3.811 4.120 0.002 0.000 0.248 377 V C 2.848 178.931 176.094 -0.018 0.000 1.053 377 V CA 2.086 64.355 62.300 -0.053 0.000 1.027 377 V CB -1.081 30.713 31.823 -0.048 0.000 0.646 377 V HN 0.481 nan 8.190 nan 0.000 0.447 378 A N -0.447 122.344 122.820 -0.049 0.000 1.902 378 A HA -0.225 4.096 4.320 0.002 0.000 0.217 378 A C 2.359 179.922 177.584 -0.034 0.000 1.181 378 A CA 1.849 53.869 52.037 -0.028 0.000 0.623 378 A CB -0.502 18.468 19.000 -0.049 0.000 0.818 378 A HN 0.513 nan 8.150 nan 0.000 0.443 379 R N -0.610 119.844 120.500 -0.076 0.000 2.081 379 R HA -0.085 4.256 4.340 0.002 0.000 0.235 379 R C 2.500 178.753 176.300 -0.078 0.000 1.131 379 R CA 1.208 57.257 56.100 -0.084 0.000 0.960 379 R CB -0.482 29.743 30.300 -0.125 0.000 0.856 379 R HN 0.513 nan 8.270 nan 0.000 0.436 380 A N 1.308 124.073 122.820 -0.091 0.000 1.940 380 A HA -0.215 4.106 4.320 0.002 0.000 0.219 380 A C 2.136 179.685 177.584 -0.059 0.000 1.176 380 A CA 1.464 53.444 52.037 -0.096 0.000 0.631 380 A CB -0.539 18.395 19.000 -0.110 0.000 0.814 380 A HN 0.259 nan 8.150 nan 0.000 0.446 381 R N -0.356 120.141 120.500 -0.006 0.000 2.081 381 R HA -0.171 4.170 4.340 0.002 0.000 0.235 381 R C 1.159 177.488 176.300 0.049 0.000 1.131 381 R CA 1.855 57.981 56.100 0.042 0.000 0.960 381 R CB -0.419 29.953 30.300 0.120 0.000 0.856 381 R HN 0.404 nan 8.270 nan 0.000 0.436 382 D N 0.562 120.968 120.400 0.010 0.000 2.218 382 D HA -0.110 4.531 4.640 0.002 0.000 0.204 382 D C 0.971 177.240 176.300 -0.051 0.000 0.976 382 D CA 1.244 55.238 54.000 -0.011 0.000 0.853 382 D CB 0.060 40.847 40.800 -0.021 0.000 0.939 382 D HN 0.289 nan 8.370 nan 0.000 0.481 383 K N -0.574 119.785 120.400 -0.068 0.000 2.410 383 K HA 0.254 4.575 4.320 0.002 0.000 0.200 383 K C 0.845 177.365 176.600 -0.134 0.000 1.023 383 K CA 0.249 56.478 56.287 -0.097 0.000 1.149 383 K CB 0.830 33.272 32.500 -0.096 0.000 0.859 383 K HN 0.074 nan 8.250 nan 0.000 0.514 384 G N 1.756 110.476 108.800 -0.134 0.000 2.147 384 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 384 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 384 G C -0.459 174.389 174.900 -0.087 0.000 1.005 384 G CA -0.068 44.911 45.100 -0.202 0.000 0.713 384 G HN 0.230 nan 8.290 nan 0.000 0.515 385 L N 1.214 122.387 121.223 -0.082 0.000 2.333 385 L HA 0.760 5.101 4.340 0.002 0.000 0.280 385 L C -0.204 176.582 176.870 -0.141 0.000 1.004 385 L CA -1.369 53.376 54.840 -0.160 0.000 0.820 385 L CB 1.066 42.959 42.059 -0.277 0.000 1.247 385 L HN 0.046 nan 8.230 nan 0.000 0.416 386 I N 6.718 127.194 120.570 -0.156 0.000 2.304 386 I HA 0.355 4.526 4.170 0.002 0.000 0.291 386 I C -0.159 175.914 176.117 -0.073 0.000 1.018 386 I CA -0.161 60.983 61.300 -0.261 0.000 1.260 386 I CB 0.685 38.499 38.000 -0.310 0.000 1.390 386 I HN 0.568 nan 8.210 nan 0.000 0.475 387 L N 6.486 127.710 121.223 0.002 0.000 2.301 387 L HA 0.650 4.991 4.340 0.002 0.000 0.264 387 L C -0.540 176.409 176.870 0.132 0.000 1.016 387 L CA -0.888 54.002 54.840 0.083 0.000 0.821 387 L CB 2.780 44.862 42.059 0.038 0.000 1.346 387 L HN 0.315 nan 8.230 nan 0.000 0.429 388 L N 0.464 121.714 121.223 0.046 0.000 2.370 388 L HA 0.577 4.918 4.340 0.002 0.000 0.266 388 L C -0.256 176.568 176.870 -0.077 0.000 1.002 388 L CA -0.432 54.404 54.840 -0.007 0.000 0.818 388 L CB 2.334 44.375 42.059 -0.030 0.000 1.325 388 L HN 0.718 nan 8.230 nan 0.000 0.418 389 S N 0.213 115.862 115.700 -0.085 0.000 2.739 389 S HA 0.889 5.360 4.470 0.002 0.000 0.306 389 S C -0.376 174.151 174.600 -0.122 0.000 1.115 389 S CA -0.597 57.539 58.200 -0.106 0.000 0.985 389 S CB 2.151 65.316 63.200 -0.057 0.000 1.133 389 S HN 0.920 nan 8.310 nan 0.000 0.541 390 C N -2.193 117.020 119.300 -0.145 0.000 3.266 390 C HA 0.991 5.452 4.460 0.002 0.000 0.369 390 C C 0.216 175.101 174.990 -0.175 0.000 1.580 390 C CA -0.081 58.844 59.018 -0.154 0.000 1.165 390 C CB 0.279 27.886 27.740 -0.221 0.000 1.835 390 C HN 2.581 nan 8.230 nan 0.000 0.433 391 G N 0.738 109.418 108.800 -0.200 0.000 2.697 391 G HA2 0.175 4.136 3.960 0.002 0.000 0.686 391 G HA3 0.175 4.136 3.960 0.002 0.000 0.686 391 G C -1.866 172.771 174.900 -0.438 0.000 1.179 391 G CA -0.013 44.953 45.100 -0.225 0.000 0.765 391 G HN 0.795 nan 8.290 nan 0.000 0.649 392 P HA -0.105 nan 4.420 nan 0.000 0.221 392 P C 0.791 177.417 177.300 -1.123 0.000 1.145 392 P CA 1.543 64.166 63.100 -0.794 0.000 0.795 392 P CB -0.002 31.231 31.700 -0.780 0.000 0.775 393 Y N -2.527 117.494 120.300 -0.464 0.000 2.555 393 Y HA 0.199 4.750 4.550 0.002 0.000 0.259 393 Y C 0.260 176.090 175.900 -0.117 0.000 1.179 393 Y CA -0.850 57.080 58.100 -0.283 0.000 1.230 393 Y CB -0.545 37.870 38.460 -0.076 0.000 1.146 393 Y HN -0.218 nan 8.280 nan 0.000 0.526 394 Y N 0.438 120.748 120.300 0.018 0.000 3.396 394 Y HA -0.337 4.214 4.550 0.002 0.000 0.214 394 Y C 0.649 176.533 175.900 -0.026 0.000 1.203 394 Y CA 0.611 58.694 58.100 -0.029 0.000 1.401 394 Y CB -2.296 36.141 38.460 -0.037 0.000 1.409 394 Y HN 0.492 nan 8.280 nan 0.000 0.594 395 N N -1.299 117.438 118.700 0.061 0.000 2.291 395 N HA 0.275 5.016 4.740 0.002 0.000 0.244 395 N C -0.742 174.713 175.510 -0.093 0.000 1.216 395 N CA 0.082 53.129 53.050 -0.005 0.000 0.879 395 N CB 0.487 38.970 38.487 -0.007 0.000 1.167 395 N HN 0.175 nan 8.380 nan 0.000 0.515 396 V N 1.566 121.418 119.914 -0.104 0.000 2.448 396 V HA 0.437 4.558 4.120 0.002 0.000 0.295 396 V C -0.172 175.812 176.094 -0.183 0.000 1.025 396 V CA -0.751 61.448 62.300 -0.168 0.000 0.859 396 V CB 2.186 33.872 31.823 -0.229 0.000 0.988 396 V HN 0.140 nan 8.190 nan 0.000 0.431 397 L N 6.423 127.548 121.223 -0.164 0.000 2.282 397 L HA 0.672 5.013 4.340 0.002 0.000 0.288 397 L C 0.264 176.991 176.870 -0.239 0.000 1.033 397 L CA -0.468 54.284 54.840 -0.147 0.000 0.807 397 L CB 1.320 43.352 42.059 -0.045 0.000 1.209 397 L HN 0.732 nan 8.230 nan 0.000 0.423 398 R N 3.496 123.794 120.500 -0.336 0.000 2.778 398 R HA 0.777 5.118 4.340 0.002 0.000 0.277 398 R C -1.138 175.047 176.300 -0.192 0.000 0.977 398 R CA -0.847 54.941 56.100 -0.519 0.000 0.950 398 R CB 1.910 31.420 30.300 -1.317 0.000 1.165 398 R HN 0.424 nan 8.270 nan 0.000 0.474 399 I N 2.839 123.373 120.570 -0.061 0.000 2.378 399 I HA 0.230 4.401 4.170 0.002 0.000 0.291 399 I C 0.023 176.148 176.117 0.013 0.000 0.992 399 I CA -0.710 60.589 61.300 -0.002 0.000 1.154 399 I CB 1.756 39.738 38.000 -0.030 0.000 1.315 399 I HN 0.562 nan 8.210 nan 0.000 0.448 400 L N 7.312 128.512 121.223 -0.039 0.000 3.366 400 L HA 0.284 4.625 4.340 0.002 0.000 0.304 400 L C 0.037 176.842 176.870 -0.109 0.000 1.292 400 L CA -0.208 54.624 54.840 -0.013 0.000 1.012 400 L CB 1.161 43.255 42.059 0.058 0.000 1.414 400 L HN 0.358 nan 8.230 nan 0.000 0.603 401 V N 1.967 121.708 119.914 -0.288 0.000 2.763 401 V HA 0.130 4.251 4.120 0.002 0.000 0.306 401 V C -1.698 174.283 176.094 -0.188 0.000 1.059 401 V CA -0.914 61.197 62.300 -0.316 0.000 1.138 401 V CB 1.082 32.444 31.823 -0.768 0.000 0.940 401 V HN 0.090 nan 8.190 nan 0.000 0.489 402 P HA 0.006 nan 4.420 nan 0.000 0.266 402 P C 0.737 177.976 177.300 -0.101 0.000 1.186 402 P CA 0.434 63.481 63.100 -0.088 0.000 0.767 402 P CB 0.332 32.000 31.700 -0.053 0.000 0.820 403 L N 1.600 122.762 121.223 -0.102 0.000 2.275 403 L HA -0.092 4.249 4.340 0.002 0.000 0.215 403 L C 1.822 178.625 176.870 -0.111 0.000 1.119 403 L CA 1.550 56.320 54.840 -0.118 0.000 0.790 403 L CB -1.068 40.895 42.059 -0.161 0.000 0.919 403 L HN 0.467 nan 8.230 nan 0.000 0.443 404 T N -2.259 112.240 114.554 -0.091 0.000 3.317 404 T HA 0.116 4.467 4.350 0.002 0.000 0.250 404 T C 0.757 175.439 174.700 -0.031 0.000 1.106 404 T CA -0.276 61.791 62.100 -0.055 0.000 0.986 404 T CB -0.541 68.319 68.868 -0.013 0.000 1.010 404 T HN 0.145 nan 8.240 nan 0.000 0.560 405 I N 1.964 122.511 120.570 -0.039 0.000 2.872 405 I HA 0.054 4.225 4.170 0.002 0.000 0.291 405 I C 0.169 176.285 176.117 -0.002 0.000 1.216 405 I CA -0.200 61.092 61.300 -0.015 0.000 1.424 405 I CB 0.667 38.646 38.000 -0.035 0.000 1.351 405 I HN 0.339 nan 8.210 nan 0.000 0.592 406 E N 5.591 125.801 120.200 0.017 0.000 2.313 406 E HA 0.052 4.403 4.350 0.002 0.000 0.272 406 E C 0.274 176.888 176.600 0.023 0.000 1.038 406 E CA -0.678 55.732 56.400 0.017 0.000 0.863 406 E CB 0.709 30.423 29.700 0.023 0.000 1.060 406 E HN 0.531 nan 8.360 nan 0.000 0.402 407 D N 2.063 122.473 120.400 0.017 0.000 2.133 407 D HA -0.258 4.383 4.640 0.002 0.000 0.192 407 D C 1.780 178.098 176.300 0.030 0.000 1.001 407 D CA 1.821 55.834 54.000 0.020 0.000 0.844 407 D CB -0.288 40.521 40.800 0.014 0.000 0.944 407 D HN 0.561 nan 8.370 nan 0.000 0.447 408 A N 1.003 123.839 122.820 0.027 0.000 1.883 408 A HA -0.254 4.067 4.320 0.002 0.000 0.217 408 A C 2.146 179.754 177.584 0.040 0.000 1.186 408 A CA 1.663 53.716 52.037 0.027 0.000 0.624 408 A CB -0.750 18.262 19.000 0.020 0.000 0.822 408 A HN 0.262 nan 8.150 nan 0.000 0.444 409 Q N -0.645 119.187 119.800 0.054 0.000 2.291 409 Q HA -0.047 4.294 4.340 0.002 0.000 0.205 409 Q C 1.903 177.995 176.000 0.153 0.000 0.970 409 Q CA 1.093 56.950 55.803 0.090 0.000 0.876 409 Q CB -0.297 28.503 28.738 0.104 0.000 0.935 409 Q HN 0.768 nan 8.270 nan 0.000 0.455 410 I N 0.321 120.964 120.570 0.122 0.000 2.163 410 I HA -0.266 3.905 4.170 0.002 0.000 0.240 410 I C 2.275 178.470 176.117 0.130 0.000 1.081 410 I CA 0.906 62.294 61.300 0.147 0.000 1.353 410 I CB -0.231 37.815 38.000 0.076 0.000 1.054 410 I HN 0.168 nan 8.210 nan 0.000 0.407 411 R N 0.617 121.161 120.500 0.074 0.000 2.073 411 R HA -0.221 4.120 4.340 0.002 0.000 0.234 411 R C 2.117 178.437 176.300 0.033 0.000 1.134 411 R CA 1.414 57.544 56.100 0.049 0.000 0.952 411 R CB -0.954 29.364 30.300 0.031 0.000 0.850 411 R HN 0.531 nan 8.270 nan 0.000 0.433 412 Q N 0.047 119.860 119.800 0.023 0.000 2.061 412 Q HA -0.125 4.216 4.340 0.002 0.000 0.204 412 Q C 2.027 177.981 176.000 -0.077 0.000 0.984 412 Q CA 1.943 57.732 55.803 -0.023 0.000 0.846 412 Q CB -0.299 28.422 28.738 -0.029 0.000 0.902 412 Q HN 0.436 nan 8.270 nan 0.000 0.421 413 G N 0.890 109.643 108.800 -0.078 0.000 2.404 413 G HA2 -0.221 3.740 3.960 0.002 0.000 0.215 413 G HA3 -0.221 3.740 3.960 0.002 0.000 0.215 413 G C 1.416 176.240 174.900 -0.127 0.000 1.174 413 G CA 0.685 45.594 45.100 -0.318 0.000 0.780 413 G HN 0.306 nan 8.290 nan 0.000 0.537 414 L N 0.106 121.354 121.223 0.042 0.000 2.046 414 L HA -0.073 4.268 4.340 0.002 0.000 0.208 414 L C 2.813 179.697 176.870 0.024 0.000 1.077 414 L CA 1.454 56.330 54.840 0.061 0.000 0.747 414 L CB -0.318 41.790 42.059 0.081 0.000 0.896 414 L HN 0.236 nan 8.230 nan 0.000 0.432 415 E N 1.066 121.269 120.200 0.004 0.000 2.031 415 E HA -0.216 4.135 4.350 0.002 0.000 0.193 415 E C 2.069 178.658 176.600 -0.017 0.000 0.994 415 E CA 1.609 58.009 56.400 -0.000 0.000 0.800 415 E CB -0.293 29.402 29.700 -0.009 0.000 0.752 415 E HN 0.389 nan 8.360 nan 0.000 0.447 416 I N 0.325 120.858 120.570 -0.062 0.000 2.208 416 I HA -0.285 3.886 4.170 0.002 0.000 0.245 416 I C 2.409 178.487 176.117 -0.065 0.000 1.097 416 I CA 1.124 62.373 61.300 -0.086 0.000 1.363 416 I CB -0.326 37.583 38.000 -0.153 0.000 1.051 416 I HN 0.179 nan 8.210 nan 0.000 0.413 417 I N -0.019 120.522 120.570 -0.049 0.000 2.179 417 I HA -0.338 3.833 4.170 0.002 0.000 0.242 417 I C 2.826 179.017 176.117 0.124 0.000 1.088 417 I CA 1.636 62.949 61.300 0.021 0.000 1.357 417 I CB -0.390 37.656 38.000 0.077 0.000 1.051 417 I HN 0.248 nan 8.210 nan 0.000 0.409 418 S N 0.353 116.120 115.700 0.111 0.000 2.370 418 S HA -0.274 4.197 4.470 0.002 0.000 0.226 418 S C 2.018 176.683 174.600 0.108 0.000 1.033 418 S CA 1.653 59.934 58.200 0.134 0.000 1.011 418 S CB -0.232 63.023 63.200 0.093 0.000 0.852 418 S HN 0.445 nan 8.310 nan 0.000 0.457 419 Q N -0.414 119.414 119.800 0.047 0.000 2.135 419 Q HA -0.123 4.218 4.340 0.002 0.000 0.204 419 Q C 2.582 178.577 176.000 -0.008 0.000 0.981 419 Q CA 1.778 57.594 55.803 0.022 0.000 0.856 419 Q CB -0.464 28.268 28.738 -0.010 0.000 0.902 419 Q HN 0.659 nan 8.270 nan 0.000 0.425 420 C N -0.284 118.982 119.300 -0.056 0.000 2.432 420 C HA -0.129 4.332 4.460 0.002 0.000 0.277 420 C C 2.298 177.150 174.990 -0.231 0.000 1.249 420 C CA 0.540 59.460 59.018 -0.163 0.000 1.725 420 C CB -1.048 26.541 27.740 -0.252 0.000 2.028 420 C HN 0.449 nan 8.230 nan 0.000 0.477 421 F N 1.221 121.044 119.950 -0.212 0.000 2.234 421 F HA -0.115 4.413 4.527 0.002 0.000 0.299 421 F C 2.175 177.790 175.800 -0.308 0.000 1.087 421 F CA 1.577 59.324 58.000 -0.423 0.000 1.340 421 F CB -0.363 38.127 39.000 -0.849 0.000 1.031 421 F HN 0.259 nan 8.300 nan 0.000 0.500 422 D N -0.074 120.379 120.400 0.088 0.000 2.123 422 D HA -0.118 4.523 4.640 0.002 0.000 0.200 422 D C 1.901 178.266 176.300 0.109 0.000 0.976 422 D CA 1.088 55.217 54.000 0.215 0.000 0.831 422 D CB -0.373 40.537 40.800 0.183 0.000 0.974 422 D HN 0.353 nan 8.370 nan 0.000 0.469 423 E N 0.151 120.371 120.200 0.034 0.000 2.358 423 E HA 0.054 4.405 4.350 0.002 0.000 0.195 423 E C 1.759 178.354 176.600 -0.008 0.000 1.010 423 E CA 0.392 56.797 56.400 0.007 0.000 0.856 423 E CB 0.216 29.905 29.700 -0.019 0.000 0.795 423 E HN 0.157 nan 8.360 nan 0.000 0.504 424 A N 1.109 123.913 122.820 -0.027 0.000 1.984 424 A HA -0.051 4.270 4.320 0.002 0.000 0.214 424 A C 1.931 179.528 177.584 0.022 0.000 1.173 424 A CA 0.628 52.642 52.037 -0.040 0.000 0.673 424 A CB -0.046 18.881 19.000 -0.121 0.000 0.830 424 A HN -0.012 nan 8.150 nan 0.000 0.453 425 K N 0.143 120.592 120.400 0.081 0.000 2.487 425 K HA 0.050 4.371 4.320 0.002 0.000 0.192 425 K C 0.558 177.209 176.600 0.085 0.000 1.027 425 K CA 0.027 56.388 56.287 0.124 0.000 1.054 425 K CB -0.066 32.582 32.500 0.246 0.000 0.824 425 K HN 0.653 nan 8.250 nan 0.000 0.510 426 Q N 0.000 119.834 119.800 0.057 0.000 2.315 426 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 426 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 426 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481