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 2p9p_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.444 177.584 -0.233 0.000 1.274 2 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 2 A CB 0.000 18.846 19.000 -0.257 0.000 0.831 3 Y N 1.994 122.148 120.300 -0.245 0.000 2.446 3 Y HA 0.806 5.357 4.550 0.001 0.000 0.338 3 Y C -0.409 175.452 175.900 -0.066 0.000 1.055 3 Y CA -0.629 57.355 58.100 -0.194 0.000 1.101 3 Y CB 1.542 39.863 38.460 -0.232 0.000 1.221 3 Y HN 0.859 nan 8.280 nan 0.000 0.460 4 H N 1.996 120.676 119.070 -0.650 0.000 2.865 4 H HA 0.485 5.041 4.556 0.001 0.000 0.362 4 H C -1.626 173.187 175.328 -0.859 0.000 1.114 4 H CA -0.558 55.175 56.048 -0.525 0.000 1.208 4 H CB 1.905 31.354 29.762 -0.522 0.000 1.727 4 H HN 0.566 nan 8.280 nan 0.000 0.534 5 S N 4.220 119.329 115.700 -0.984 0.000 2.437 5 S HA 0.300 4.771 4.470 0.001 0.000 0.305 5 S C -0.010 174.027 174.600 -0.938 0.000 1.109 5 S CA -0.535 57.270 58.200 -0.660 0.000 1.099 5 S CB 0.175 63.297 63.200 -0.130 0.000 1.004 5 S HN 0.574 nan 8.310 nan 0.000 0.475 6 F N 4.106 123.748 119.950 -0.513 0.000 2.446 6 F HA 0.407 4.935 4.527 0.001 0.000 0.292 6 F C 0.659 176.344 175.800 -0.192 0.000 1.096 6 F CA 0.018 57.766 58.000 -0.420 0.000 1.438 6 F CB 0.352 39.073 39.000 -0.465 0.000 1.107 6 F HN 0.568 nan 8.300 nan 0.000 0.546 7 L N -3.789 117.459 121.223 0.041 0.000 2.838 7 L HA 0.443 4.784 4.340 0.001 0.000 0.266 7 L C 0.280 177.175 176.870 0.042 0.000 1.040 7 L CA -0.992 53.878 54.840 0.049 0.000 0.906 7 L CB 1.643 43.751 42.059 0.082 0.000 1.501 7 L HN -0.260 nan 8.230 nan 0.000 0.407 8 V N -3.503 116.438 119.914 0.044 0.000 3.608 8 V HA 0.300 4.421 4.120 0.001 0.000 0.269 8 V C 0.734 176.859 176.094 0.052 0.000 1.245 8 V CA 0.307 62.638 62.300 0.051 0.000 1.138 8 V CB -0.726 31.123 31.823 0.042 0.000 0.841 8 V HN 0.752 nan 8.190 nan 0.000 0.451 9 E N 1.226 121.454 120.200 0.046 0.000 2.283 9 E HA 0.374 4.725 4.350 0.001 0.000 0.271 9 E C -2.520 174.100 176.600 0.033 0.000 1.031 9 E CA -2.407 54.016 56.400 0.038 0.000 0.868 9 E CB 1.016 30.735 29.700 0.033 0.000 1.094 9 E HN 0.201 nan 8.360 nan 0.000 0.401 10 P HA -0.098 nan 4.420 nan 0.000 0.268 10 P C -0.671 176.625 177.300 -0.007 0.000 1.189 10 P CA 0.826 63.932 63.100 0.011 0.000 0.771 10 P CB 0.375 32.077 31.700 0.003 0.000 0.822 11 I N 2.012 122.571 120.570 -0.019 0.000 2.388 11 I HA 0.066 4.237 4.170 0.001 0.000 0.281 11 I C 1.205 177.298 176.117 -0.040 0.000 1.046 11 I CA -0.020 61.250 61.300 -0.049 0.000 1.187 11 I CB 0.820 38.781 38.000 -0.065 0.000 1.351 11 I HN 0.329 nan 8.210 nan 0.000 0.472 12 S N 3.846 119.515 115.700 -0.051 0.000 2.365 12 S HA -0.140 4.331 4.470 0.001 0.000 0.225 12 S C 0.661 175.243 174.600 -0.031 0.000 1.039 12 S CA 1.008 59.179 58.200 -0.048 0.000 1.033 12 S CB -0.154 63.004 63.200 -0.071 0.000 0.887 12 S HN 0.837 nan 8.310 nan 0.000 0.447 13 C N 0.100 119.380 119.300 -0.034 0.000 3.332 13 C HA 0.861 5.322 4.460 0.001 0.000 0.329 13 C C -0.769 174.247 174.990 0.043 0.000 1.434 13 C CA -1.121 57.899 59.018 0.002 0.000 1.314 13 C CB 1.567 29.275 27.740 -0.053 0.000 1.664 13 C HN 0.702 nan 8.230 nan 0.000 0.457 14 H N -0.014 119.026 119.070 -0.050 0.000 3.037 14 H HA 0.793 5.350 4.556 0.001 0.000 0.336 14 H C -1.443 173.894 175.328 0.016 0.000 1.323 14 H CA 0.073 56.070 56.048 -0.086 0.000 1.159 14 H CB 1.246 30.936 29.762 -0.119 0.000 1.882 14 H HN 1.721 nan 8.280 nan 0.000 0.535 15 A N 1.261 124.056 122.820 -0.042 0.000 2.574 15 A HA 0.554 4.875 4.320 0.001 0.000 0.297 15 A C -2.307 175.327 177.584 0.084 0.000 1.062 15 A CA -0.812 51.283 52.037 0.097 0.000 0.686 15 A CB 1.386 20.534 19.000 0.246 0.000 1.285 15 A HN 0.507 nan 8.150 nan 0.000 0.403 16 W N 1.564 122.885 121.300 0.035 0.000 2.689 16 W HA 0.519 5.180 4.660 0.002 0.000 0.340 16 W C 0.459 176.548 176.519 -0.717 0.000 1.060 16 W CA -0.299 56.925 57.345 -0.201 0.000 1.218 16 W CB 1.259 30.691 29.460 -0.047 0.000 1.410 16 W HN 0.914 nan 8.180 nan 0.000 0.528 17 N N 1.183 119.296 118.700 -0.980 0.000 2.235 17 N HA -0.006 4.735 4.740 0.001 0.000 0.231 17 N C 1.000 176.251 175.510 -0.432 0.000 1.330 17 N CA -0.119 52.149 53.050 -1.304 0.000 0.898 17 N CB 0.433 38.444 38.487 -0.794 0.000 1.151 17 N HN 0.569 nan 8.380 nan 0.000 0.472 18 K N -0.956 119.289 120.400 -0.258 0.000 2.063 18 K HA -0.176 4.145 4.320 0.001 0.000 0.208 18 K C 0.137 176.716 176.600 -0.035 0.000 1.048 18 K CA 1.734 57.974 56.287 -0.080 0.000 0.928 18 K CB -0.172 32.320 32.500 -0.012 0.000 0.713 18 K HN 0.509 nan 8.250 nan 0.000 0.442 19 D N 0.228 120.617 120.400 -0.018 0.000 2.355 19 D HA -0.026 4.614 4.640 0.001 0.000 0.218 19 D C -0.079 176.240 176.300 0.032 0.000 1.004 19 D CA 0.313 54.321 54.000 0.013 0.000 0.880 19 D CB 0.289 41.109 40.800 0.034 0.000 0.911 19 D HN 0.136 nan 8.370 nan 0.000 0.528 20 R N -0.800 119.741 120.500 0.068 0.000 3.532 20 R HA -0.131 4.210 4.340 0.001 0.000 0.284 20 R C 0.824 177.325 176.300 0.334 0.000 1.140 20 R CA 0.504 56.713 56.100 0.181 0.000 0.768 20 R CB -3.370 26.869 30.300 -0.102 0.000 1.252 20 R HN 0.174 nan 8.270 nan 0.000 0.454 21 T N -0.459 114.254 114.554 0.265 0.000 3.037 21 T HA 0.136 4.487 4.350 0.001 0.000 0.252 21 T C 0.503 175.398 174.700 0.326 0.000 1.073 21 T CA 0.885 63.131 62.100 0.243 0.000 1.091 21 T CB 0.400 69.353 68.868 0.142 0.000 0.935 21 T HN 0.289 nan 8.240 nan 0.000 0.488 22 Q N 0.108 120.084 119.800 0.294 0.000 2.421 22 Q HA 0.667 5.008 4.340 0.001 0.000 0.280 22 Q C -1.588 174.413 176.000 0.002 0.000 1.085 22 Q CA -0.628 55.330 55.803 0.259 0.000 0.807 22 Q CB 3.229 32.145 28.738 0.297 0.000 1.405 22 Q HN 0.242 nan 8.270 nan 0.000 0.419 23 I N 0.513 121.012 120.570 -0.118 0.000 2.582 23 I HA 0.725 4.896 4.170 0.001 0.000 0.292 23 I C -1.548 174.461 176.117 -0.180 0.000 1.066 23 I CA -0.756 60.212 61.300 -0.553 0.000 1.053 23 I CB 1.663 38.844 38.000 -1.365 0.000 1.241 23 I HN 0.754 nan 8.210 nan 0.000 0.421 24 A N 8.555 131.317 122.820 -0.097 0.000 2.271 24 A HA 0.758 5.078 4.320 0.001 0.000 0.317 24 A C -0.719 176.753 177.584 -0.186 0.000 1.245 24 A CA -0.546 51.441 52.037 -0.085 0.000 0.857 24 A CB 0.526 19.501 19.000 -0.041 0.000 1.175 24 A HN 0.707 nan 8.150 nan 0.000 0.512 25 I N -0.340 120.091 120.570 -0.231 0.000 2.730 25 I HA 0.691 4.862 4.170 0.001 0.000 0.298 25 I C -0.833 175.133 176.117 -0.252 0.000 1.089 25 I CA -0.866 60.277 61.300 -0.261 0.000 1.041 25 I CB 1.897 39.621 38.000 -0.459 0.000 1.235 25 I HN 0.523 nan 8.210 nan 0.000 0.423 26 C N 7.171 126.340 119.300 -0.219 0.000 2.251 26 C HA 0.588 5.049 4.460 0.001 0.000 0.323 26 C C -2.033 172.853 174.990 -0.174 0.000 1.241 26 C CA -1.693 57.188 59.018 -0.230 0.000 1.601 26 C CB 0.815 28.442 27.740 -0.188 0.000 2.251 26 C HN 0.695 nan 8.230 nan 0.000 0.488 27 P HA 0.142 nan 4.420 nan 0.000 0.218 27 P C 0.121 177.399 177.300 -0.038 0.000 1.793 27 P CA 0.571 63.628 63.100 -0.072 0.000 0.941 27 P CB -0.417 31.291 31.700 0.013 0.000 1.919 28 N N -0.118 118.555 118.700 -0.045 0.000 2.753 28 N HA -0.183 4.558 4.740 0.001 0.000 0.251 28 N C -0.017 175.499 175.510 0.011 0.000 1.097 28 N CA 0.768 53.809 53.050 -0.016 0.000 0.786 28 N CB -1.490 36.999 38.487 0.002 0.000 1.137 28 N HN 0.400 nan 8.380 nan 0.000 0.566 29 N N -1.071 117.625 118.700 -0.008 0.000 2.643 29 N HA 0.186 4.927 4.740 0.001 0.000 0.305 29 N C 0.188 175.776 175.510 0.129 0.000 1.283 29 N CA -0.216 52.858 53.050 0.039 0.000 0.946 29 N CB 0.433 38.887 38.487 -0.055 0.000 1.149 29 N HN 0.180 nan 8.380 nan 0.000 0.600 30 H N -0.517 118.517 119.070 -0.060 0.000 2.586 30 H HA 0.357 4.914 4.556 0.001 0.000 0.273 30 H C -0.369 174.938 175.328 -0.035 0.000 0.997 30 H CA 0.119 56.154 56.048 -0.022 0.000 1.177 30 H CB 0.471 30.248 29.762 0.024 0.000 1.471 30 H HN 0.451 nan 8.280 nan 0.000 0.538 31 E N -0.531 119.660 120.200 -0.016 0.000 2.316 31 E HA 0.555 4.906 4.350 0.001 0.000 0.258 31 E C -0.854 175.544 176.600 -0.336 0.000 0.952 31 E CA -1.065 55.247 56.400 -0.146 0.000 0.818 31 E CB 2.810 32.422 29.700 -0.147 0.000 1.260 31 E HN -0.206 nan 8.360 nan 0.000 0.416 32 V N 2.342 122.022 119.914 -0.391 0.000 2.419 32 V HA 0.184 4.304 4.120 0.001 0.000 0.287 32 V C -1.149 174.745 176.094 -0.333 0.000 1.017 32 V CA -0.863 61.176 62.300 -0.435 0.000 0.844 32 V CB 0.804 32.319 31.823 -0.515 0.000 1.011 32 V HN 0.568 nan 8.190 nan 0.000 0.429 33 H N 4.858 123.823 119.070 -0.176 0.000 2.562 33 H HA 0.548 5.105 4.556 0.001 0.000 0.314 33 H C -0.164 175.081 175.328 -0.138 0.000 1.079 33 H CA -0.614 55.339 56.048 -0.158 0.000 1.349 33 H CB 1.578 31.303 29.762 -0.062 0.000 1.432 33 H HN 0.471 nan 8.280 nan 0.000 0.479 34 I N 4.075 124.629 120.570 -0.027 0.000 2.359 34 I HA 0.175 4.346 4.170 0.001 0.000 0.294 34 I C -0.450 175.698 176.117 0.051 0.000 0.987 34 I CA -0.549 60.786 61.300 0.058 0.000 1.225 34 I CB 0.660 38.731 38.000 0.119 0.000 1.366 34 I HN 0.369 nan 8.210 nan 0.000 0.466 35 Y N 4.030 124.397 120.300 0.111 0.000 2.567 35 Y HA 0.590 5.141 4.550 0.001 0.000 0.333 35 Y C 0.048 176.221 175.900 0.455 0.000 1.106 35 Y CA -0.750 57.522 58.100 0.286 0.000 1.157 35 Y CB 1.721 40.387 38.460 0.344 0.000 1.277 35 Y HN 0.479 nan 8.280 nan 0.000 0.490 36 E N 0.799 121.418 120.200 0.698 0.000 2.392 36 E HA 0.354 4.705 4.350 0.001 0.000 0.279 36 E C -1.778 174.872 176.600 0.083 0.000 0.964 36 E CA -0.942 55.716 56.400 0.431 0.000 0.777 36 E CB 1.627 31.479 29.700 0.253 0.000 1.249 36 E HN 0.522 nan 8.360 nan 0.000 0.449 37 K N 1.183 121.390 120.400 -0.323 0.000 2.234 37 K HA 0.291 4.612 4.320 0.001 0.000 0.282 37 K C -0.921 175.515 176.600 -0.273 0.000 1.039 37 K CA -0.295 55.629 56.287 -0.606 0.000 0.928 37 K CB 1.595 33.597 32.500 -0.831 0.000 1.039 37 K HN 0.237 nan 8.250 nan 0.000 0.470 38 S N 2.272 117.827 115.700 -0.241 0.000 2.622 38 S HA 0.456 4.927 4.470 0.001 0.000 0.283 38 S C 0.397 174.909 174.600 -0.146 0.000 1.197 38 S CA 0.350 58.471 58.200 -0.132 0.000 1.146 38 S CB 0.228 63.386 63.200 -0.071 0.000 1.007 38 S HN 0.960 nan 8.310 nan 0.000 0.478 39 G N 5.354 114.071 108.800 -0.138 0.000 2.595 39 G HA2 -0.301 3.659 3.960 0.001 0.000 0.297 39 G HA3 -0.301 3.659 3.960 0.001 0.000 0.297 39 G C 0.188 174.981 174.900 -0.178 0.000 1.181 39 G CA 0.578 45.605 45.100 -0.123 0.000 0.963 39 G HN 0.663 nan 8.290 nan 0.000 0.541 40 N N 1.143 119.740 118.700 -0.171 0.000 2.291 40 N HA 0.326 5.067 4.740 0.001 0.000 0.244 40 N C -0.215 175.147 175.510 -0.248 0.000 1.216 40 N CA -0.026 52.898 53.050 -0.210 0.000 0.879 40 N CB 0.800 39.209 38.487 -0.129 0.000 1.167 40 N HN 0.309 nan 8.380 nan 0.000 0.515 41 K N -0.483 119.759 120.400 -0.263 0.000 2.295 41 K HA 0.411 4.731 4.320 0.001 0.000 0.239 41 K C -0.954 175.453 176.600 -0.322 0.000 0.991 41 K CA -0.464 55.707 56.287 -0.195 0.000 0.845 41 K CB 1.465 33.931 32.500 -0.057 0.000 1.197 41 K HN 0.003 nan 8.250 nan 0.000 0.441 42 W N 0.593 121.857 121.300 -0.060 0.000 2.478 42 W HA 0.433 5.094 4.660 0.001 0.000 0.318 42 W C -0.437 176.212 176.519 0.218 0.000 1.062 42 W CA -0.638 56.746 57.345 0.065 0.000 1.210 42 W CB 1.555 31.002 29.460 -0.022 0.000 1.325 42 W HN 0.009 nan 8.180 nan 0.000 0.496 43 V N 2.964 123.160 119.914 0.470 0.000 2.604 43 V HA 0.260 4.381 4.120 0.001 0.000 0.305 43 V C -0.186 176.032 176.094 0.207 0.000 1.043 43 V CA -1.303 61.170 62.300 0.289 0.000 0.888 43 V CB 1.603 33.500 31.823 0.123 0.000 0.995 43 V HN 0.468 nan 8.190 nan 0.000 0.429 44 Q N 2.082 121.836 119.800 -0.077 0.000 2.307 44 Q HA 0.246 4.587 4.340 0.001 0.000 0.261 44 Q C 0.604 176.446 176.000 -0.263 0.000 1.051 44 Q CA -0.198 55.271 55.803 -0.555 0.000 0.911 44 Q CB 1.383 29.731 28.738 -0.650 0.000 1.227 44 Q HN 0.877 nan 8.270 nan 0.000 0.418 45 V N 0.868 120.665 119.914 -0.195 0.000 3.644 45 V HA 0.308 4.428 4.120 0.001 0.000 0.267 45 V C 0.280 176.084 176.094 -0.484 0.000 1.277 45 V CA 0.237 62.403 62.300 -0.224 0.000 1.096 45 V CB -0.014 31.770 31.823 -0.065 0.000 0.828 45 V HN 0.678 nan 8.190 nan 0.000 0.446 46 H N -0.085 118.954 119.070 -0.051 0.000 3.017 46 H HA 0.691 5.247 4.556 0.001 0.000 0.346 46 H C -1.374 173.908 175.328 -0.078 0.000 1.286 46 H CA -0.528 55.513 56.048 -0.011 0.000 1.120 46 H CB 2.373 32.179 29.762 0.073 0.000 1.860 46 H HN 0.325 nan 8.280 nan 0.000 0.542 47 E N 1.486 121.755 120.200 0.115 0.000 2.287 47 E HA 0.216 4.566 4.350 0.001 0.000 0.274 47 E C -1.330 175.254 176.600 -0.027 0.000 0.896 47 E CA -0.702 55.743 56.400 0.075 0.000 0.788 47 E CB 1.952 31.705 29.700 0.088 0.000 1.244 47 E HN 0.113 nan 8.360 nan 0.000 0.408 48 L N 4.250 125.341 121.223 -0.220 0.000 2.321 48 L HA 0.328 4.669 4.340 0.001 0.000 0.272 48 L C -0.350 176.432 176.870 -0.147 0.000 1.050 48 L CA -0.164 54.421 54.840 -0.426 0.000 0.893 48 L CB 0.540 41.811 42.059 -1.312 0.000 1.272 48 L HN 0.241 nan 8.230 nan 0.000 0.435 49 K N 2.633 123.071 120.400 0.063 0.000 2.253 49 K HA 0.436 4.757 4.320 0.001 0.000 0.277 49 K C 0.207 176.891 176.600 0.141 0.000 1.053 49 K CA -0.179 56.169 56.287 0.103 0.000 0.892 49 K CB 2.044 34.594 32.500 0.084 0.000 1.102 49 K HN 0.382 nan 8.250 nan 0.000 0.469 50 E N 0.395 120.661 120.200 0.109 0.000 2.186 50 E HA 0.006 4.357 4.350 0.001 0.000 0.244 50 E C -0.492 176.071 176.600 -0.061 0.000 1.089 50 E CA 0.092 56.434 56.400 -0.096 0.000 1.667 50 E CB 0.214 29.658 29.700 -0.426 0.000 3.574 50 E HN 0.538 nan 8.360 nan 0.000 1.014 51 H N 0.630 119.762 119.070 0.104 0.000 2.852 51 H HA 0.132 4.689 4.556 0.001 0.000 0.362 51 H C 0.033 175.423 175.328 0.104 0.000 1.122 51 H CA 1.026 57.176 56.048 0.169 0.000 1.419 51 H CB 0.928 30.759 29.762 0.116 0.000 1.401 51 H HN 0.083 nan 8.280 nan 0.000 0.609 52 N N 0.562 119.377 118.700 0.192 0.000 2.282 52 N HA 0.151 4.891 4.740 0.001 0.000 0.240 52 N C -0.028 175.424 175.510 -0.097 0.000 1.182 52 N CA -0.112 53.032 53.050 0.158 0.000 0.874 52 N CB 0.659 39.230 38.487 0.141 0.000 1.126 52 N HN 0.714 nan 8.380 nan 0.000 0.516 53 G N -1.037 107.519 108.800 -0.407 0.000 3.086 53 G HA2 0.384 4.345 3.960 0.001 0.000 0.282 53 G HA3 0.384 4.345 3.960 0.001 0.000 0.282 53 G C -1.339 173.054 174.900 -0.845 0.000 1.343 53 G CA -0.557 44.181 45.100 -0.604 0.000 0.895 53 G HN 0.154 nan 8.290 nan 0.000 0.557 54 Q N 0.057 119.584 119.800 -0.455 0.000 2.274 54 Q HA 0.425 4.766 4.340 0.001 0.000 0.256 54 Q C -0.355 175.491 176.000 -0.258 0.000 0.927 54 Q CA -0.586 55.055 55.803 -0.270 0.000 0.939 54 Q CB 2.491 31.160 28.738 -0.114 0.000 1.201 54 Q HN 0.246 nan 8.270 nan 0.000 0.426 55 V N 3.053 122.808 119.914 -0.265 0.000 2.458 55 V HA -0.080 4.040 4.120 0.001 0.000 0.287 55 V C 1.446 177.404 176.094 -0.226 0.000 1.009 55 V CA 1.035 63.134 62.300 -0.334 0.000 1.091 55 V CB 0.190 31.833 31.823 -0.301 0.000 0.960 55 V HN 1.005 nan 8.190 nan 0.000 0.476 56 T N 1.085 115.508 114.554 -0.217 0.000 3.037 56 T HA 0.330 4.681 4.350 0.001 0.000 0.251 56 T C 0.726 175.355 174.700 -0.120 0.000 1.079 56 T CA 0.493 62.506 62.100 -0.145 0.000 1.067 56 T CB 0.433 69.224 68.868 -0.128 0.000 0.948 56 T HN 0.924 nan 8.240 nan 0.000 0.496 57 G N 0.276 108.992 108.800 -0.141 0.000 2.746 57 G HA2 0.561 4.521 3.960 0.001 0.000 0.297 57 G HA3 0.561 4.521 3.960 0.001 0.000 0.297 57 G C -1.879 172.950 174.900 -0.118 0.000 1.426 57 G CA -0.611 44.425 45.100 -0.106 0.000 0.989 57 G HN 0.256 nan 8.290 nan 0.000 0.520 58 V N 1.133 120.995 119.914 -0.087 0.000 2.638 58 V HA 0.685 4.806 4.120 0.001 0.000 0.306 58 V C -1.205 174.894 176.094 0.009 0.000 1.052 58 V CA -0.693 61.561 62.300 -0.077 0.000 0.885 58 V CB 2.097 33.861 31.823 -0.098 0.000 0.999 58 V HN 0.800 nan 8.190 nan 0.000 0.424 59 D N 2.213 122.655 120.400 0.070 0.000 2.819 59 D HA 0.478 5.119 4.640 0.001 0.000 0.232 59 D C -1.785 174.827 176.300 0.520 0.000 1.160 59 D CA -0.294 53.868 54.000 0.269 0.000 0.858 59 D CB 2.175 43.117 40.800 0.237 0.000 1.610 59 D HN 0.521 nan 8.370 nan 0.000 0.481 60 W N 4.410 125.908 121.300 0.331 0.000 2.413 60 W HA 0.627 5.287 4.660 0.001 0.000 0.308 60 W C -0.864 175.698 176.519 0.071 0.000 0.997 60 W CA -1.422 56.060 57.345 0.229 0.000 1.447 60 W CB 0.577 30.112 29.460 0.126 0.000 1.263 60 W HN 0.562 nan 8.180 nan 0.000 0.416 61 A N 9.107 131.918 122.820 -0.014 0.000 2.532 61 A HA 0.059 4.379 4.320 0.001 0.000 0.269 61 A C -0.935 176.696 177.584 0.078 0.000 1.079 61 A CA -0.169 51.654 52.037 -0.357 0.000 0.800 61 A CB -0.226 18.106 19.000 -1.113 0.000 1.000 61 A HN 0.506 nan 8.150 nan 0.000 0.522 62 P HA -0.241 nan 4.420 nan 0.000 0.211 62 P C 0.566 177.911 177.300 0.075 0.000 1.181 62 P CA 1.808 64.949 63.100 0.068 0.000 0.929 62 P CB 0.112 31.835 31.700 0.038 0.000 0.789 63 D N 0.414 120.832 120.400 0.030 0.000 2.081 63 D HA -0.105 4.535 4.640 0.001 0.000 0.194 63 D C 1.810 178.131 176.300 0.035 0.000 0.986 63 D CA 1.873 55.890 54.000 0.028 0.000 0.837 63 D CB -1.151 39.653 40.800 0.006 0.000 0.985 63 D HN 0.279 nan 8.370 nan 0.000 0.448 64 S N 0.881 116.572 115.700 -0.015 0.000 3.054 64 S HA -0.108 4.363 4.470 0.001 0.000 0.243 64 S C 0.688 175.313 174.600 0.042 0.000 1.013 64 S CA -0.163 58.027 58.200 -0.016 0.000 1.119 64 S CB -1.379 61.770 63.200 -0.086 0.000 0.838 64 S HN 0.214 nan 8.310 nan 0.000 0.505 65 N N 1.537 120.330 118.700 0.156 0.000 2.745 65 N HA -0.215 4.525 4.740 0.001 0.000 0.266 65 N C -0.607 175.091 175.510 0.314 0.000 0.953 65 N CA 0.461 53.733 53.050 0.370 0.000 0.854 65 N CB -0.287 38.408 38.487 0.347 0.000 0.927 65 N HN 0.649 nan 8.380 nan 0.000 0.568 66 R N 0.597 121.171 120.500 0.123 0.000 2.514 66 R HA 0.514 4.855 4.340 0.001 0.000 0.301 66 R C -0.074 176.222 176.300 -0.006 0.000 0.962 66 R CA -0.627 55.528 56.100 0.091 0.000 0.882 66 R CB 1.413 31.745 30.300 0.052 0.000 1.143 66 R HN 0.160 nan 8.270 nan 0.000 0.452 67 I N 2.438 122.967 120.570 -0.069 0.000 2.412 67 I HA 0.338 4.509 4.170 0.001 0.000 0.296 67 I C -0.446 175.796 176.117 0.207 0.000 0.987 67 I CA -0.924 60.266 61.300 -0.182 0.000 1.180 67 I CB 1.975 39.468 38.000 -0.846 0.000 1.340 67 I HN 0.213 nan 8.210 nan 0.000 0.455 68 V N 5.694 125.705 119.914 0.162 0.000 2.604 68 V HA 0.718 4.839 4.120 0.001 0.000 0.305 68 V C -0.329 175.692 176.094 -0.122 0.000 1.043 68 V CA -0.009 62.198 62.300 -0.156 0.000 0.888 68 V CB 2.308 33.553 31.823 -0.963 0.000 0.995 68 V HN 0.918 nan 8.190 nan 0.000 0.429 69 T N 2.872 117.435 114.554 0.015 0.000 2.903 69 T HA 0.723 5.074 4.350 0.001 0.000 0.299 69 T C -0.555 174.190 174.700 0.074 0.000 1.093 69 T CA -0.528 61.610 62.100 0.064 0.000 1.002 69 T CB 1.202 70.225 68.868 0.259 0.000 1.127 69 T HN 1.315 nan 8.240 nan 0.000 0.488 70 C N 0.210 119.437 119.300 -0.122 0.000 2.802 70 C HA 1.080 5.540 4.460 0.001 0.000 0.307 70 C C 0.579 175.355 174.990 -0.356 0.000 1.222 70 C CA -0.134 58.810 59.018 -0.123 0.000 1.580 70 C CB 0.914 28.594 27.740 -0.100 0.000 2.119 70 C HN 1.430 nan 8.230 nan 0.000 0.479 71 G N 0.386 109.014 108.800 -0.286 0.000 3.022 71 G HA2 0.632 4.593 3.960 0.001 0.000 0.284 71 G HA3 0.632 4.593 3.960 0.001 0.000 0.284 71 G C 0.458 175.268 174.900 -0.149 0.000 1.375 71 G CA 0.292 45.205 45.100 -0.312 0.000 0.902 71 G HN 1.352 nan 8.290 nan 0.000 0.538 72 T N -2.316 112.147 114.554 -0.151 0.000 3.088 72 T HA -0.002 4.349 4.350 0.001 0.000 0.259 72 T C 1.191 175.847 174.700 -0.074 0.000 1.122 72 T CA 1.492 63.526 62.100 -0.110 0.000 1.095 72 T CB -0.160 68.638 68.868 -0.117 0.000 0.930 72 T HN 0.418 nan 8.240 nan 0.000 0.508 73 D N 1.119 121.490 120.400 -0.047 0.000 2.352 73 D HA 0.045 4.686 4.640 0.001 0.000 0.232 73 D C 1.085 177.382 176.300 -0.006 0.000 1.055 73 D CA -0.206 53.792 54.000 -0.004 0.000 0.891 73 D CB -0.496 40.337 40.800 0.056 0.000 0.897 73 D HN 0.492 nan 8.370 nan 0.000 0.529 74 R N -2.032 118.452 120.500 -0.028 0.000 3.922 74 R HA -0.166 4.175 4.340 0.001 0.000 0.447 74 R C 0.083 176.350 176.300 -0.055 0.000 1.035 74 R CA 1.039 57.111 56.100 -0.046 0.000 1.289 74 R CB -2.039 28.233 30.300 -0.047 0.000 1.906 74 R HN 0.248 nan 8.270 nan 0.000 0.540 75 N N 0.221 118.902 118.700 -0.033 0.000 2.431 75 N HA 0.731 5.472 4.740 0.001 0.000 0.289 75 N C -0.418 175.031 175.510 -0.102 0.000 1.277 75 N CA 0.485 53.451 53.050 -0.139 0.000 0.972 75 N CB 1.055 39.381 38.487 -0.268 0.000 1.143 75 N HN 0.253 nan 8.380 nan 0.000 0.578 76 A N 0.255 122.867 122.820 -0.347 0.000 2.547 76 A HA 0.530 4.851 4.320 0.001 0.000 0.298 76 A C -2.099 175.154 177.584 -0.551 0.000 1.062 76 A CA -0.545 51.359 52.037 -0.222 0.000 0.748 76 A CB 0.302 19.226 19.000 -0.126 0.000 1.288 76 A HN 0.564 nan 8.150 nan 0.000 0.396 77 Y N 0.897 121.085 120.300 -0.186 0.000 2.425 77 Y HA 0.534 5.085 4.550 0.001 0.000 0.344 77 Y C 0.034 175.648 175.900 -0.476 0.000 0.969 77 Y CA -0.925 56.921 58.100 -0.424 0.000 1.052 77 Y CB 2.501 40.570 38.460 -0.652 0.000 1.215 77 Y HN 0.467 nan 8.280 nan 0.000 0.451 78 V N 2.816 122.493 119.914 -0.395 0.000 2.364 78 V HA 0.169 4.290 4.120 0.001 0.000 0.272 78 V C -0.955 175.030 176.094 -0.181 0.000 1.036 78 V CA -0.957 61.170 62.300 -0.287 0.000 0.880 78 V CB 0.062 31.639 31.823 -0.411 0.000 0.991 78 V HN 0.632 nan 8.190 nan 0.000 0.460 79 W N 2.988 124.293 121.300 0.009 0.000 2.338 79 W HA 0.596 5.256 4.660 0.001 0.000 0.307 79 W C 0.468 177.130 176.519 0.238 0.000 1.167 79 W CA -0.283 57.107 57.345 0.076 0.000 1.208 79 W CB 1.148 30.550 29.460 -0.098 0.000 1.228 79 W HN 0.390 nan 8.180 nan 0.000 0.499 80 T N 4.340 119.146 114.554 0.420 0.000 2.829 80 T HA 0.371 4.722 4.350 0.001 0.000 0.280 80 T C -1.127 173.642 174.700 0.115 0.000 0.999 80 T CA -0.727 61.535 62.100 0.271 0.000 0.983 80 T CB 1.273 70.225 68.868 0.141 0.000 0.968 80 T HN 0.132 nan 8.240 nan 0.000 0.446 81 L N 3.673 124.754 121.223 -0.236 0.000 2.278 81 L HA 0.438 4.779 4.340 0.001 0.000 0.287 81 L C -0.173 176.502 176.870 -0.324 0.000 1.072 81 L CA 0.118 54.555 54.840 -0.672 0.000 0.819 81 L CB -0.010 41.368 42.059 -1.135 0.000 1.176 81 L HN 0.529 nan 8.230 nan 0.000 0.435 82 K N 4.661 124.913 120.400 -0.246 0.000 2.562 82 K HA 0.600 4.920 4.320 0.001 0.000 0.206 82 K C 0.522 177.055 176.600 -0.113 0.000 1.033 82 K CA 0.199 56.410 56.287 -0.127 0.000 1.029 82 K CB 0.727 33.194 32.500 -0.056 0.000 1.393 82 K HN 0.912 nan 8.250 nan 0.000 0.539 83 G N 1.921 110.647 108.800 -0.123 0.000 2.728 83 G HA2 -0.354 3.606 3.960 0.001 0.000 0.269 83 G HA3 -0.354 3.606 3.960 0.001 0.000 0.269 83 G C 0.476 175.328 174.900 -0.081 0.000 1.334 83 G CA 0.037 45.090 45.100 -0.078 0.000 0.974 83 G HN 0.513 nan 8.290 nan 0.000 0.550 84 R N 1.877 122.361 120.500 -0.028 0.000 2.432 84 R HA 0.419 4.760 4.340 0.001 0.000 0.260 84 R C 0.609 176.972 176.300 0.105 0.000 0.935 84 R CA 1.273 57.398 56.100 0.042 0.000 1.080 84 R CB 0.107 30.439 30.300 0.053 0.000 1.155 84 R HN 0.929 nan 8.270 nan 0.000 0.531 85 T N -3.151 111.401 114.554 -0.003 0.000 2.900 85 T HA 0.411 4.761 4.350 0.001 0.000 0.303 85 T C -1.223 173.447 174.700 -0.051 0.000 1.142 85 T CA -0.811 61.329 62.100 0.067 0.000 1.007 85 T CB 1.073 70.014 68.868 0.122 0.000 1.156 85 T HN 0.126 nan 8.240 nan 0.000 0.490 86 W N 1.788 123.106 121.300 0.029 0.000 2.376 86 W HA 0.638 5.299 4.660 0.001 0.000 0.322 86 W C 0.278 176.908 176.519 0.185 0.000 1.160 86 W CA -0.760 56.636 57.345 0.084 0.000 1.218 86 W CB 1.188 30.689 29.460 0.068 0.000 1.205 86 W HN 0.306 nan 8.180 nan 0.000 0.559 87 K N 4.330 124.935 120.400 0.342 0.000 2.307 87 K HA 0.363 4.683 4.320 0.001 0.000 0.263 87 K C -2.571 173.958 176.600 -0.119 0.000 0.973 87 K CA -2.118 54.237 56.287 0.115 0.000 0.846 87 K CB 1.480 34.011 32.500 0.053 0.000 1.100 87 K HN 0.161 nan 8.250 nan 0.000 0.438 88 P HA 0.175 nan 4.420 nan 0.000 0.287 88 P C -0.800 176.214 177.300 -0.477 0.000 1.281 88 P CA -0.349 62.062 63.100 -1.149 0.000 0.781 88 P CB 0.825 31.409 31.700 -1.859 0.000 0.903 89 T N 4.624 119.001 114.554 -0.294 0.000 2.791 89 T HA 0.282 4.632 4.350 0.001 0.000 0.288 89 T C 0.313 175.031 174.700 0.029 0.000 0.999 89 T CA -0.540 61.549 62.100 -0.018 0.000 0.952 89 T CB 0.528 69.466 68.868 0.116 0.000 0.938 89 T HN 0.301 nan 8.240 nan 0.000 0.444 90 L N 4.326 125.605 121.223 0.094 0.000 2.453 90 L HA 0.343 4.684 4.340 0.001 0.000 0.272 90 L C -0.607 176.179 176.870 -0.140 0.000 1.182 90 L CA -0.033 54.733 54.840 -0.123 0.000 0.858 90 L CB 0.553 42.579 42.059 -0.055 0.000 1.120 90 L HN 0.372 nan 8.230 nan 0.000 0.474 91 V N 5.866 125.609 119.914 -0.286 0.000 2.487 91 V HA 0.300 4.421 4.120 0.001 0.000 0.298 91 V C -0.084 175.906 176.094 -0.173 0.000 1.028 91 V CA -0.718 61.486 62.300 -0.159 0.000 0.860 91 V CB 1.885 33.633 31.823 -0.125 0.000 0.991 91 V HN 0.450 nan 8.190 nan 0.000 0.427 92 I N 5.114 125.597 120.570 -0.144 0.000 2.352 92 I HA 0.269 4.440 4.170 0.001 0.000 0.290 92 I C 0.898 176.948 176.117 -0.112 0.000 1.036 92 I CA 0.319 61.536 61.300 -0.138 0.000 1.336 92 I CB 1.304 39.223 38.000 -0.136 0.000 1.407 92 I HN 0.529 nan 8.210 nan 0.000 0.497 93 L N 5.591 126.769 121.223 -0.076 0.000 2.554 93 L HA 0.273 4.614 4.340 0.001 0.000 0.225 93 L C 0.680 177.593 176.870 0.073 0.000 1.104 93 L CA -0.110 54.717 54.840 -0.022 0.000 0.866 93 L CB -0.277 41.756 42.059 -0.043 0.000 1.047 93 L HN 0.569 nan 8.230 nan 0.000 0.468 94 R N 1.607 122.120 120.500 0.022 0.000 3.209 94 R HA -0.153 4.188 4.340 0.001 0.000 0.252 94 R C -0.655 175.704 176.300 0.099 0.000 0.958 94 R CA 0.625 56.761 56.100 0.061 0.000 0.651 94 R CB -1.981 28.349 30.300 0.050 0.000 1.142 94 R HN 0.528 nan 8.270 nan 0.000 0.441 95 I N -2.634 117.937 120.570 0.003 0.000 2.969 95 I HA 0.451 4.621 4.170 0.001 0.000 0.307 95 I C 0.400 176.492 176.117 -0.042 0.000 1.149 95 I CA -1.156 60.120 61.300 -0.040 0.000 1.008 95 I CB 2.185 40.125 38.000 -0.101 0.000 1.232 95 I HN 0.003 nan 8.210 nan 0.000 0.435 96 N N 1.356 120.027 118.700 -0.048 0.000 2.200 96 N HA 0.258 4.999 4.740 0.001 0.000 0.224 96 N C -0.204 175.275 175.510 -0.052 0.000 1.179 96 N CA -0.491 52.533 53.050 -0.043 0.000 0.877 96 N CB 0.318 38.785 38.487 -0.034 0.000 1.072 96 N HN 0.448 nan 8.380 nan 0.000 0.519 97 R N 0.240 120.700 120.500 -0.066 0.000 2.912 97 R HA 0.730 5.071 4.340 0.001 0.000 0.262 97 R C -0.421 175.832 176.300 -0.077 0.000 1.057 97 R CA -1.008 55.049 56.100 -0.072 0.000 0.981 97 R CB 0.353 30.603 30.300 -0.084 0.000 1.201 97 R HN 0.127 nan 8.270 nan 0.000 0.484 98 A N 0.691 123.463 122.820 -0.080 0.000 2.483 98 A HA 0.516 4.837 4.320 0.001 0.000 0.238 98 A C 0.136 177.664 177.584 -0.094 0.000 1.070 98 A CA 0.211 52.197 52.037 -0.085 0.000 0.770 98 A CB 0.016 18.962 19.000 -0.089 0.000 1.008 98 A HN 0.728 nan 8.150 nan 0.000 0.497 99 A N 0.723 123.487 122.820 -0.094 0.000 2.286 99 A HA 0.619 4.939 4.320 0.001 0.000 0.286 99 A C 0.948 178.471 177.584 -0.101 0.000 1.097 99 A CA -0.256 51.724 52.037 -0.095 0.000 0.821 99 A CB 0.551 19.500 19.000 -0.085 0.000 1.076 99 A HN 0.936 nan 8.150 nan 0.000 0.490 100 R N -0.793 119.651 120.500 -0.094 0.000 2.435 100 R HA 0.224 4.564 4.340 0.001 0.000 0.221 100 R C -0.394 175.863 176.300 -0.072 0.000 0.885 100 R CA 1.093 57.140 56.100 -0.087 0.000 1.018 100 R CB -0.215 30.033 30.300 -0.086 0.000 1.259 100 R HN 1.255 nan 8.270 nan 0.000 0.597 101 C N -2.492 116.771 119.300 -0.063 0.000 3.302 101 C HA 0.797 5.258 4.460 0.001 0.000 0.347 101 C C -1.042 173.932 174.990 -0.026 0.000 1.218 101 C CA -1.349 57.643 59.018 -0.042 0.000 1.234 101 C CB 1.132 28.858 27.740 -0.023 0.000 1.551 101 C HN -0.013 nan 8.230 nan 0.000 0.501 102 V N 2.163 122.070 119.914 -0.012 0.000 3.012 102 V HA 0.923 5.043 4.120 0.001 0.000 0.307 102 V C -1.629 174.507 176.094 0.069 0.000 1.166 102 V CA -0.227 62.083 62.300 0.016 0.000 0.974 102 V CB 2.238 34.006 31.823 -0.092 0.000 1.040 102 V HN 1.103 nan 8.190 nan 0.000 0.428 103 R N 3.684 124.306 120.500 0.204 0.000 2.535 103 R HA 0.278 4.619 4.340 0.001 0.000 0.274 103 R C -1.828 174.829 176.300 0.595 0.000 1.090 103 R CA -0.392 55.935 56.100 0.379 0.000 0.930 103 R CB 1.836 32.419 30.300 0.471 0.000 1.223 103 R HN 0.793 nan 8.270 nan 0.000 0.441 104 W N 1.526 123.054 121.300 0.381 0.000 2.218 104 W HA 0.434 5.095 4.660 0.001 0.000 0.326 104 W C 0.980 177.371 176.519 -0.214 0.000 1.276 104 W CA -0.059 57.409 57.345 0.206 0.000 1.210 104 W CB 0.803 30.359 29.460 0.159 0.000 1.143 104 W HN 0.599 nan 8.180 nan 0.000 0.563 105 A N 4.905 127.436 122.820 -0.482 0.000 2.366 105 A HA 0.220 4.540 4.320 0.001 0.000 0.249 105 A C -1.522 175.885 177.584 -0.295 0.000 1.084 105 A CA -0.953 50.340 52.037 -1.239 0.000 0.794 105 A CB -0.010 18.182 19.000 -1.346 0.000 1.034 105 A HN 0.543 nan 8.150 nan 0.000 0.491 106 P HA -0.186 nan 4.420 nan 0.000 0.217 106 P C 0.924 178.219 177.300 -0.009 0.000 1.148 106 P CA 1.872 64.974 63.100 0.003 0.000 0.828 106 P CB -0.152 31.579 31.700 0.051 0.000 0.783 107 N N -0.527 118.150 118.700 -0.038 0.000 2.521 107 N HA -0.087 4.654 4.740 0.001 0.000 0.188 107 N C 0.260 175.779 175.510 0.016 0.000 1.146 107 N CA 0.209 53.256 53.050 -0.005 0.000 0.893 107 N CB -0.619 37.868 38.487 -0.000 0.000 0.975 107 N HN 0.047 nan 8.380 nan 0.000 0.451 108 E N -0.533 119.685 120.200 0.031 0.000 3.253 108 E HA -0.228 4.123 4.350 0.001 0.000 0.284 108 E C 0.317 177.054 176.600 0.227 0.000 0.958 108 E CA 0.663 57.107 56.400 0.072 0.000 0.917 108 E CB -0.507 29.115 29.700 -0.129 0.000 1.466 108 E HN 0.562 nan 8.360 nan 0.000 0.455 109 K N 0.301 120.830 120.400 0.214 0.000 2.361 109 K HA 0.095 4.416 4.320 0.001 0.000 0.196 109 K C 0.775 177.628 176.600 0.422 0.000 1.039 109 K CA 0.759 57.206 56.287 0.265 0.000 1.001 109 K CB 0.369 32.956 32.500 0.145 0.000 0.795 109 K HN 0.147 nan 8.250 nan 0.000 0.495 110 K N 0.006 120.649 120.400 0.406 0.000 2.399 110 K HA 0.487 4.808 4.320 0.001 0.000 0.260 110 K C -0.999 175.860 176.600 0.432 0.000 1.049 110 K CA -0.979 55.544 56.287 0.393 0.000 0.890 110 K CB 1.850 34.481 32.500 0.219 0.000 1.430 110 K HN -0.101 nan 8.250 nan 0.000 0.459 111 F N -1.648 118.447 119.950 0.242 0.000 2.672 111 F HA 0.719 5.247 4.527 0.001 0.000 0.311 111 F C -1.827 174.147 175.800 0.290 0.000 1.113 111 F CA -1.162 56.911 58.000 0.121 0.000 0.996 111 F CB 0.956 39.597 39.000 -0.598 0.000 1.286 111 F HN 0.502 nan 8.300 nan 0.000 0.441 112 A N 2.447 125.661 122.820 0.657 0.000 2.324 112 A HA 0.851 5.172 4.320 0.001 0.000 0.330 112 A C -1.501 176.218 177.584 0.226 0.000 1.165 112 A CA -0.901 51.336 52.037 0.333 0.000 0.813 112 A CB 1.532 20.615 19.000 0.138 0.000 1.197 112 A HN 0.971 nan 8.150 nan 0.000 0.484 113 V N 2.037 122.015 119.914 0.107 0.000 2.444 113 V HA 0.626 4.747 4.120 0.001 0.000 0.294 113 V C 0.763 176.827 176.094 -0.051 0.000 1.022 113 V CA -0.240 62.087 62.300 0.045 0.000 0.850 113 V CB 1.482 33.345 31.823 0.068 0.000 0.992 113 V HN 1.161 nan 8.190 nan 0.000 0.426 114 G N 2.966 111.725 108.800 -0.068 0.000 2.425 114 G HA2 0.711 4.671 3.960 0.001 0.000 0.302 114 G HA3 0.711 4.671 3.960 0.001 0.000 0.302 114 G C -0.164 174.669 174.900 -0.111 0.000 1.159 114 G CA 0.214 45.250 45.100 -0.107 0.000 0.865 114 G HN 0.998 nan 8.290 nan 0.000 0.515 115 S N -0.820 114.799 115.700 -0.134 0.000 2.752 115 S HA 0.624 5.095 4.470 0.001 0.000 0.284 115 S C 0.943 175.463 174.600 -0.134 0.000 1.189 115 S CA 0.069 58.191 58.200 -0.129 0.000 0.835 115 S CB 1.248 64.366 63.200 -0.137 0.000 1.192 115 S HN 1.168 nan 8.310 nan 0.000 0.506 116 G N 0.242 108.967 108.800 -0.125 0.000 2.920 116 G HA2 0.174 4.134 3.960 0.001 0.000 0.208 116 G HA3 0.174 4.134 3.960 0.001 0.000 0.208 116 G C 0.655 175.484 174.900 -0.120 0.000 1.159 116 G CA 0.284 45.309 45.100 -0.124 0.000 0.784 116 G HN 0.654 nan 8.290 nan 0.000 0.535 117 S N 0.360 115.983 115.700 -0.128 0.000 2.631 117 S HA 0.144 4.615 4.470 0.001 0.000 0.217 117 S C 1.069 175.588 174.600 -0.135 0.000 0.958 117 S CA -0.435 57.691 58.200 -0.125 0.000 0.920 117 S CB -0.045 63.072 63.200 -0.137 0.000 0.776 117 S HN 0.557 nan 8.310 nan 0.000 0.517 118 R N -0.127 120.289 120.500 -0.141 0.000 3.531 118 R HA -0.128 4.213 4.340 0.001 0.000 0.280 118 R C -0.741 175.462 176.300 -0.163 0.000 1.130 118 R CA 0.376 56.393 56.100 -0.139 0.000 0.757 118 R CB -2.292 27.940 30.300 -0.114 0.000 1.218 118 R HN 0.280 nan 8.270 nan 0.000 0.454 119 V N 0.179 119.970 119.914 -0.205 0.000 3.147 119 V HA 0.568 4.689 4.120 0.001 0.000 0.299 119 V C -0.902 175.017 176.094 -0.292 0.000 1.302 119 V CA -0.962 61.179 62.300 -0.265 0.000 1.015 119 V CB 2.439 34.071 31.823 -0.319 0.000 1.086 119 V HN 0.227 nan 8.190 nan 0.000 0.437 120 I N 3.528 123.914 120.570 -0.307 0.000 2.392 120 I HA 0.531 4.702 4.170 0.001 0.000 0.295 120 I C -0.069 175.932 176.117 -0.193 0.000 0.985 120 I CA -0.273 60.877 61.300 -0.250 0.000 1.221 120 I CB 2.073 39.900 38.000 -0.287 0.000 1.366 120 I HN 0.555 nan 8.210 nan 0.000 0.467 121 S N 6.577 122.204 115.700 -0.121 0.000 2.474 121 S HA 0.518 4.989 4.470 0.001 0.000 0.321 121 S C -0.259 174.361 174.600 0.033 0.000 1.080 121 S CA -0.579 57.619 58.200 -0.004 0.000 1.106 121 S CB 0.803 63.981 63.200 -0.037 0.000 0.984 121 S HN 0.258 nan 8.310 nan 0.000 0.464 122 I N 2.965 123.617 120.570 0.136 0.000 2.325 122 I HA 0.305 4.476 4.170 0.001 0.000 0.291 122 I C -0.048 176.069 176.117 -0.000 0.000 1.019 122 I CA -0.499 60.900 61.300 0.165 0.000 1.302 122 I CB 0.308 38.561 38.000 0.420 0.000 1.401 122 I HN 0.574 nan 8.210 nan 0.000 0.485 123 C N 7.589 126.725 119.300 -0.272 0.000 2.456 123 C HA 0.802 5.263 4.460 0.001 0.000 0.325 123 C C -0.291 174.646 174.990 -0.088 0.000 1.217 123 C CA -0.669 58.073 59.018 -0.460 0.000 1.687 123 C CB 0.807 27.849 27.740 -1.162 0.000 2.270 123 C HN 0.771 nan 8.230 nan 0.000 0.499 124 Y N -0.479 119.865 120.300 0.074 0.000 2.609 124 Y HA 0.747 5.298 4.550 0.001 0.000 0.336 124 Y C -1.303 174.623 175.900 0.044 0.000 1.129 124 Y CA -1.705 56.509 58.100 0.191 0.000 1.040 124 Y CB 0.746 39.252 38.460 0.077 0.000 1.310 124 Y HN 0.565 nan 8.280 nan 0.000 0.460 125 F N 2.211 121.962 119.950 -0.332 0.000 2.404 125 F HA 0.510 5.038 4.527 0.001 0.000 0.339 125 F C -0.391 175.336 175.800 -0.121 0.000 1.105 125 F CA -0.474 57.126 58.000 -0.668 0.000 1.087 125 F CB 1.322 39.510 39.000 -1.353 0.000 1.143 125 F HN 0.626 nan 8.300 nan 0.000 0.491 126 E N 5.547 125.522 120.200 -0.376 0.000 2.073 126 E HA 0.099 4.450 4.350 0.001 0.000 0.269 126 E C -0.300 176.175 176.600 -0.208 0.000 0.917 126 E CA -0.344 56.038 56.400 -0.030 0.000 0.757 126 E CB 1.248 31.125 29.700 0.293 0.000 1.111 126 E HN 0.732 nan 8.360 nan 0.000 0.410 127 Q N 1.632 121.488 119.800 0.092 0.000 2.387 127 Q HA -0.063 4.277 4.340 0.001 0.000 0.211 127 Q C 0.435 176.439 176.000 0.006 0.000 0.952 127 Q CA 0.613 56.517 55.803 0.170 0.000 0.957 127 Q CB 0.130 29.001 28.738 0.222 0.000 1.002 127 Q HN 0.517 nan 8.270 nan 0.000 0.502 128 E N -0.123 120.020 120.200 -0.094 0.000 2.290 128 E HA 0.063 4.414 4.350 0.001 0.000 0.199 128 E C 1.053 177.484 176.600 -0.282 0.000 0.912 128 E CA 0.184 56.504 56.400 -0.134 0.000 0.924 128 E CB 0.462 30.105 29.700 -0.095 0.000 0.901 128 E HN 0.260 nan 8.360 nan 0.000 0.487 129 N N 1.183 119.574 118.700 -0.514 0.000 2.184 129 N HA -0.014 4.727 4.740 0.001 0.000 0.206 129 N C -0.724 174.218 175.510 -0.947 0.000 1.151 129 N CA 0.203 52.688 53.050 -0.941 0.000 0.878 129 N CB 0.755 38.147 38.487 -1.826 0.000 1.014 129 N HN 0.008 nan 8.380 nan 0.000 0.512 130 D N 1.148 121.212 120.400 -0.560 0.000 2.735 130 D HA -0.188 4.453 4.640 0.001 0.000 0.235 130 D C -0.838 175.256 176.300 -0.343 0.000 1.175 130 D CA 0.943 54.736 54.000 -0.345 0.000 0.683 130 D CB -1.014 39.746 40.800 -0.067 0.000 1.008 130 D HN 0.576 nan 8.370 nan 0.000 0.416 131 W N -0.881 119.750 121.300 -1.115 0.000 2.986 131 W HA 0.501 5.162 4.660 0.001 0.000 0.345 131 W C -1.359 174.673 176.519 -0.811 0.000 1.191 131 W CA -1.628 55.308 57.345 -0.682 0.000 1.170 131 W CB 0.310 29.646 29.460 -0.206 0.000 1.438 131 W HN -0.018 nan 8.180 nan 0.000 0.567 132 W N 3.195 124.386 121.300 -0.182 0.000 2.338 132 W HA 0.487 5.147 4.660 0.001 0.000 0.307 132 W C 0.262 176.309 176.519 -0.786 0.000 1.167 132 W CA -0.421 56.723 57.345 -0.336 0.000 1.208 132 W CB 1.235 30.683 29.460 -0.020 0.000 1.228 132 W HN 0.418 nan 8.180 nan 0.000 0.499 133 V N 1.691 121.136 119.914 -0.781 0.000 2.960 133 V HA 0.859 4.980 4.120 0.001 0.000 0.315 133 V C -0.264 175.410 176.094 -0.700 0.000 1.087 133 V CA -1.426 60.349 62.300 -0.874 0.000 0.982 133 V CB 1.247 32.439 31.823 -1.052 0.000 1.039 133 V HN 0.783 nan 8.190 nan 0.000 0.437 134 C N 1.972 120.993 119.300 -0.466 0.000 2.898 134 C HA 0.826 5.287 4.460 0.001 0.000 0.304 134 C C -0.744 174.132 174.990 -0.190 0.000 1.237 134 C CA -0.711 58.140 59.018 -0.280 0.000 1.529 134 C CB 1.323 28.965 27.740 -0.164 0.000 2.021 134 C HN 1.132 nan 8.230 nan 0.000 0.474 135 K N 1.182 121.542 120.400 -0.066 0.000 2.259 135 K HA 0.526 4.846 4.320 0.001 0.000 0.249 135 K C -0.681 176.066 176.600 0.245 0.000 0.942 135 K CA -0.404 55.837 56.287 -0.077 0.000 0.816 135 K CB 1.588 33.846 32.500 -0.403 0.000 1.155 135 K HN 0.843 nan 8.250 nan 0.000 0.428 136 H N 1.100 120.239 119.070 0.114 0.000 2.525 136 H HA 0.444 5.001 4.556 0.001 0.000 0.340 136 H C -0.385 175.010 175.328 0.111 0.000 1.168 136 H CA -0.944 55.153 56.048 0.082 0.000 1.247 136 H CB 1.616 31.372 29.762 -0.010 0.000 1.568 136 H HN 0.196 nan 8.280 nan 0.000 0.536 137 I N 2.446 123.013 120.570 -0.005 0.000 2.448 137 I HA 0.071 4.242 4.170 0.001 0.000 0.281 137 I C 0.194 176.131 176.117 -0.300 0.000 1.027 137 I CA -0.345 60.772 61.300 -0.305 0.000 1.111 137 I CB 1.699 39.271 38.000 -0.712 0.000 1.236 137 I HN 0.526 nan 8.210 nan 0.000 0.452 138 K N 5.426 125.725 120.400 -0.169 0.000 2.253 138 K HA 0.289 4.610 4.320 0.001 0.000 0.225 138 K C 0.209 176.742 176.600 -0.113 0.000 1.037 138 K CA 0.815 57.023 56.287 -0.132 0.000 0.928 138 K CB 0.182 32.655 32.500 -0.045 0.000 1.057 138 K HN 0.240 nan 8.250 nan 0.000 0.462 139 K N 2.360 122.732 120.400 -0.046 0.000 2.524 139 K HA -0.001 4.320 4.320 0.001 0.000 0.279 139 K C -1.958 174.702 176.600 0.100 0.000 0.993 139 K CA -0.438 55.854 56.287 0.008 0.000 1.030 139 K CB 0.364 32.874 32.500 0.017 0.000 0.891 139 K HN 0.309 nan 8.250 nan 0.000 0.488 140 P HA 0.105 nan 4.420 nan 0.000 0.266 140 P C -0.112 177.193 177.300 0.009 0.000 1.381 140 P CA -0.046 63.075 63.100 0.035 0.000 0.940 140 P CB 0.198 31.902 31.700 0.007 0.000 1.435 141 I N 1.233 121.817 120.570 0.023 0.000 2.906 141 I HA -0.112 4.059 4.170 0.001 0.000 0.301 141 I C 1.576 177.655 176.117 -0.064 0.000 1.221 141 I CA 0.749 62.031 61.300 -0.030 0.000 1.435 141 I CB 0.171 38.128 38.000 -0.071 0.000 1.345 141 I HN -0.070 nan 8.210 nan 0.000 0.558 142 R N 3.314 123.765 120.500 -0.081 0.000 2.476 142 R HA 0.267 4.608 4.340 0.001 0.000 0.276 142 R C 0.147 176.379 176.300 -0.112 0.000 0.941 142 R CA -0.004 56.044 56.100 -0.086 0.000 1.088 142 R CB 0.892 31.147 30.300 -0.075 0.000 1.216 142 R HN 0.687 nan 8.270 nan 0.000 0.533 143 S N -0.809 114.809 115.700 -0.135 0.000 2.752 143 S HA 0.265 4.736 4.470 0.001 0.000 0.284 143 S C -0.753 173.752 174.600 -0.159 0.000 1.189 143 S CA -0.488 57.616 58.200 -0.159 0.000 0.835 143 S CB 1.634 64.706 63.200 -0.212 0.000 1.192 143 S HN 0.004 nan 8.310 nan 0.000 0.506 144 T N 1.778 116.228 114.554 -0.174 0.000 2.933 144 T HA 0.230 4.581 4.350 0.001 0.000 0.306 144 T C -0.362 174.247 174.700 -0.153 0.000 1.045 144 T CA 0.201 62.202 62.100 -0.165 0.000 1.143 144 T CB 0.135 68.892 68.868 -0.185 0.000 1.003 144 T HN 0.410 nan 8.240 nan 0.000 0.540 145 V N 6.209 126.043 119.914 -0.133 0.000 2.348 145 V HA 0.181 4.301 4.120 0.001 0.000 0.270 145 V C 1.217 177.256 176.094 -0.091 0.000 1.037 145 V CA -0.168 62.065 62.300 -0.112 0.000 0.872 145 V CB 0.892 32.645 31.823 -0.116 0.000 1.002 145 V HN 0.815 nan 8.190 nan 0.000 0.464 146 L N 3.281 124.463 121.223 -0.069 0.000 2.127 146 L HA 0.114 4.455 4.340 0.001 0.000 0.203 146 L C 0.962 177.832 176.870 0.000 0.000 1.080 146 L CA 0.806 55.631 54.840 -0.026 0.000 0.768 146 L CB 0.052 42.121 42.059 0.016 0.000 0.924 146 L HN 0.796 nan 8.230 nan 0.000 0.444 147 S N -0.920 114.778 115.700 -0.003 0.000 2.588 147 S HA 0.787 5.258 4.470 0.001 0.000 0.275 147 S C -0.890 173.697 174.600 -0.021 0.000 1.130 147 S CA -0.833 57.372 58.200 0.009 0.000 0.855 147 S CB 2.489 65.721 63.200 0.053 0.000 1.116 147 S HN 0.018 nan 8.310 nan 0.000 0.472 148 L N 0.723 121.938 121.223 -0.013 0.000 2.465 148 L HA 0.798 5.139 4.340 0.001 0.000 0.257 148 L C -1.642 175.226 176.870 -0.003 0.000 0.988 148 L CA -0.552 54.254 54.840 -0.057 0.000 0.827 148 L CB 2.417 44.414 42.059 -0.104 0.000 1.397 148 L HN 0.848 nan 8.230 nan 0.000 0.410 149 D N -0.174 120.210 120.400 -0.027 0.000 2.937 149 D HA 0.423 5.064 4.640 0.001 0.000 0.215 149 D C -1.823 174.609 176.300 0.219 0.000 1.274 149 D CA -0.227 53.860 54.000 0.145 0.000 0.869 149 D CB 1.475 42.394 40.800 0.199 0.000 1.675 149 D HN 0.229 nan 8.370 nan 0.000 0.538 150 W N 2.718 124.222 121.300 0.339 0.000 2.313 150 W HA 0.314 4.975 4.660 0.001 0.000 0.328 150 W C 0.839 177.525 176.519 0.279 0.000 1.197 150 W CA -0.515 57.025 57.345 0.325 0.000 1.235 150 W CB 0.730 30.337 29.460 0.244 0.000 1.158 150 W HN 0.316 nan 8.180 nan 0.000 0.578 151 H N 4.756 123.919 119.070 0.156 0.000 2.551 151 H HA 0.100 4.657 4.556 0.001 0.000 0.358 151 H C -1.385 173.888 175.328 -0.092 0.000 1.151 151 H CA -1.795 53.944 56.048 -0.515 0.000 1.374 151 H CB 1.585 30.858 29.762 -0.816 0.000 1.473 151 H HN 0.158 nan 8.280 nan 0.000 0.574 152 P HA -0.146 nan 4.420 nan 0.000 0.229 152 P C 0.482 177.901 177.300 0.199 0.000 1.150 152 P CA 1.066 64.166 63.100 0.000 0.000 0.765 152 P CB 0.117 31.733 31.700 -0.140 0.000 0.783 153 N N -1.481 117.502 118.700 0.472 0.000 2.398 153 N HA -0.025 4.716 4.740 0.001 0.000 0.188 153 N C 0.410 175.999 175.510 0.131 0.000 1.122 153 N CA 0.137 53.306 53.050 0.199 0.000 0.866 153 N CB -0.725 37.785 38.487 0.039 0.000 0.970 153 N HN -0.209 nan 8.380 nan 0.000 0.462 154 S N -2.166 113.654 115.700 0.200 0.000 3.490 154 S HA -0.123 4.348 4.470 0.001 0.000 0.301 154 S C 0.533 175.283 174.600 0.250 0.000 1.233 154 S CA 0.835 59.124 58.200 0.149 0.000 0.914 154 S CB -1.698 61.501 63.200 -0.002 0.000 1.047 154 S HN 0.354 nan 8.310 nan 0.000 0.602 155 V N -0.861 119.228 119.914 0.292 0.000 3.054 155 V HA 0.302 4.423 4.120 0.001 0.000 0.227 155 V C 0.860 177.135 176.094 0.302 0.000 1.252 155 V CA 0.384 62.856 62.300 0.287 0.000 1.279 155 V CB 0.016 31.889 31.823 0.084 0.000 1.118 155 V HN 0.419 nan 8.190 nan 0.000 0.504 156 L N 2.172 123.467 121.223 0.121 0.000 2.416 156 L HA 0.355 4.696 4.340 0.001 0.000 0.272 156 L C -0.623 176.366 176.870 0.198 0.000 1.161 156 L CA 0.194 55.073 54.840 0.064 0.000 0.845 156 L CB 0.860 42.809 42.059 -0.182 0.000 1.119 156 L HN 0.216 nan 8.230 nan 0.000 0.464 157 L N 3.566 124.856 121.223 0.111 0.000 2.438 157 L HA 0.698 5.038 4.340 0.001 0.000 0.270 157 L C -0.408 176.476 176.870 0.023 0.000 0.972 157 L CA -0.122 54.689 54.840 -0.047 0.000 0.831 157 L CB 1.673 43.438 42.059 -0.490 0.000 1.273 157 L HN 0.607 nan 8.230 nan 0.000 0.405 158 A N 4.185 126.999 122.820 -0.010 0.000 2.301 158 A HA 0.909 5.230 4.320 0.001 0.000 0.298 158 A C -0.425 177.066 177.584 -0.156 0.000 1.185 158 A CA 0.124 52.024 52.037 -0.229 0.000 0.830 158 A CB 0.765 19.413 19.000 -0.586 0.000 1.112 158 A HN 1.168 nan 8.150 nan 0.000 0.508 159 A N 1.860 124.607 122.820 -0.122 0.000 2.374 159 A HA 0.772 5.093 4.320 0.001 0.000 0.305 159 A C 0.085 177.599 177.584 -0.115 0.000 1.053 159 A CA 0.027 52.021 52.037 -0.071 0.000 0.726 159 A CB 1.367 20.393 19.000 0.045 0.000 1.229 159 A HN 1.716 nan 8.150 nan 0.000 0.431 160 G N 0.906 109.649 108.800 -0.095 0.000 2.415 160 G HA2 0.632 4.592 3.960 0.001 0.000 0.327 160 G HA3 0.632 4.592 3.960 0.001 0.000 0.327 160 G C -0.125 174.727 174.900 -0.080 0.000 1.182 160 G CA 0.261 45.299 45.100 -0.103 0.000 0.924 160 G HN 1.542 nan 8.290 nan 0.000 0.470 161 S N -0.553 115.089 115.700 -0.097 0.000 2.840 161 S HA 0.308 4.779 4.470 0.001 0.000 0.307 161 S C 0.361 174.898 174.600 -0.106 0.000 1.180 161 S CA -0.564 57.573 58.200 -0.106 0.000 0.846 161 S CB 1.256 64.381 63.200 -0.124 0.000 1.233 161 S HN 0.545 nan 8.310 nan 0.000 0.548 162 C N 1.374 120.571 119.300 -0.172 0.000 2.573 162 C HA 0.221 4.682 4.460 0.001 0.000 0.273 162 C C 1.010 175.709 174.990 -0.485 0.000 1.346 162 C CA 0.292 59.187 59.018 -0.206 0.000 1.702 162 C CB -2.171 25.355 27.740 -0.357 0.000 1.751 162 C HN 0.917 nan 8.230 nan 0.000 0.583 163 D N -0.961 119.162 120.400 -0.462 0.000 2.342 163 D HA 0.097 4.737 4.640 0.001 0.000 0.221 163 D C 0.620 176.598 176.300 -0.536 0.000 1.101 163 D CA -0.465 53.178 54.000 -0.596 0.000 0.837 163 D CB -0.776 39.868 40.800 -0.261 0.000 0.938 163 D HN 0.447 nan 8.370 nan 0.000 0.508 164 F N -1.298 118.671 119.950 0.031 0.000 2.926 164 F HA -0.262 4.266 4.527 0.001 0.000 0.288 164 F C 0.344 176.085 175.800 -0.099 0.000 0.756 164 F CA 0.234 58.219 58.000 -0.025 0.000 1.292 164 F CB -1.556 37.419 39.000 -0.042 0.000 1.482 164 F HN -0.027 nan 8.300 nan 0.000 0.400 165 K N 0.275 120.636 120.400 -0.064 0.000 2.281 165 K HA 0.747 5.068 4.320 0.001 0.000 0.242 165 K C -0.480 175.905 176.600 -0.357 0.000 0.971 165 K CA -0.598 55.560 56.287 -0.216 0.000 0.834 165 K CB 2.324 34.693 32.500 -0.219 0.000 1.181 165 K HN 0.121 nan 8.250 nan 0.000 0.435 166 C N 2.383 121.317 119.300 -0.609 0.000 2.340 166 C HA 0.618 5.079 4.460 0.001 0.000 0.323 166 C C -0.732 173.857 174.990 -0.670 0.000 1.260 166 C CA -0.485 58.094 59.018 -0.732 0.000 1.464 166 C CB -0.108 26.764 27.740 -1.447 0.000 2.156 166 C HN 0.764 nan 8.230 nan 0.000 0.476 167 R N 4.815 125.017 120.500 -0.497 0.000 2.837 167 R HA 0.725 5.065 4.340 0.001 0.000 0.271 167 R C -1.379 174.624 176.300 -0.494 0.000 0.993 167 R CA -0.785 54.954 56.100 -0.602 0.000 0.931 167 R CB 1.841 31.658 30.300 -0.805 0.000 1.206 167 R HN 0.634 nan 8.270 nan 0.000 0.474 168 I N 2.269 122.536 120.570 -0.504 0.000 2.410 168 I HA 0.366 4.536 4.170 0.001 0.000 0.286 168 I C -0.866 174.985 176.117 -0.444 0.000 1.009 168 I CA -0.448 60.636 61.300 -0.360 0.000 1.111 168 I CB 0.934 38.715 38.000 -0.366 0.000 1.262 168 I HN 0.330 nan 8.210 nan 0.000 0.443 169 F N 2.769 122.634 119.950 -0.142 0.000 2.572 169 F HA 0.471 4.999 4.527 0.001 0.000 0.342 169 F C 0.734 176.466 175.800 -0.113 0.000 1.064 169 F CA -0.797 57.115 58.000 -0.146 0.000 1.008 169 F CB 1.647 40.521 39.000 -0.211 0.000 1.303 169 F HN 0.240 nan 8.300 nan 0.000 0.492 170 S N 0.425 116.198 115.700 0.121 0.000 2.433 170 S HA 0.674 5.145 4.470 0.001 0.000 0.310 170 S C -0.243 174.370 174.600 0.021 0.000 1.097 170 S CA -0.464 57.789 58.200 0.088 0.000 1.103 170 S CB 0.639 63.901 63.200 0.104 0.000 0.992 170 S HN 0.726 nan 8.310 nan 0.000 0.469 171 A N 5.528 128.452 122.820 0.173 0.000 3.106 171 A HA 0.279 4.599 4.320 0.001 0.000 0.306 171 A C -0.208 177.720 177.584 0.574 0.000 1.192 171 A CA -0.575 51.644 52.037 0.304 0.000 0.994 171 A CB -0.449 18.792 19.000 0.401 0.000 1.107 171 A HN 0.940 nan 8.150 nan 0.000 0.585 172 Y N 1.869 122.394 120.300 0.375 0.000 2.531 172 Y HA 0.363 4.914 4.550 0.001 0.000 0.347 172 Y C -0.600 175.453 175.900 0.254 0.000 1.024 172 Y CA -0.736 57.533 58.100 0.283 0.000 1.306 172 Y CB 0.240 38.813 38.460 0.190 0.000 1.149 172 Y HN 0.251 nan 8.280 nan 0.000 0.527 173 I N 8.295 129.031 120.570 0.276 0.000 2.330 173 I HA 0.079 4.250 4.170 0.001 0.000 0.289 173 I C 0.677 176.689 176.117 -0.175 0.000 1.001 173 I CA -0.575 60.607 61.300 -0.197 0.000 1.193 173 I CB 1.803 39.608 38.000 -0.325 0.000 1.345 173 I HN 0.736 nan 8.210 nan 0.000 0.461 174 K N 5.171 125.298 120.400 -0.454 0.000 2.418 174 K HA 0.016 4.337 4.320 0.001 0.000 0.195 174 K C 0.447 176.996 176.600 -0.086 0.000 1.035 174 K CA 0.687 56.879 56.287 -0.158 0.000 1.003 174 K CB 0.231 32.569 32.500 -0.270 0.000 0.793 174 K HN 0.629 nan 8.250 nan 0.000 0.494 175 E N 1.522 121.598 120.200 -0.207 0.000 2.403 175 E HA 0.019 4.370 4.350 0.001 0.000 0.188 175 E C 0.987 177.487 176.600 -0.165 0.000 1.056 175 E CA 0.293 56.590 56.400 -0.171 0.000 0.892 175 E CB 0.506 30.080 29.700 -0.211 0.000 1.049 175 E HN 0.313 nan 8.360 nan 0.000 0.465 176 V N -2.862 116.977 119.914 -0.125 0.000 3.523 176 V HA 0.207 4.328 4.120 0.001 0.000 0.273 176 V C -0.164 175.941 176.094 0.018 0.000 1.675 176 V CA -0.024 62.239 62.300 -0.061 0.000 1.079 176 V CB -0.191 31.561 31.823 -0.118 0.000 0.901 176 V HN 0.292 nan 8.190 nan 0.000 0.406 177 E N 1.073 121.310 120.200 0.061 0.000 2.357 177 E HA 0.625 4.976 4.350 0.001 0.000 0.264 177 E C -1.519 175.172 176.600 0.152 0.000 1.164 177 E CA -0.680 55.773 56.400 0.089 0.000 0.893 177 E CB 1.187 30.943 29.700 0.093 0.000 1.619 177 E HN 0.505 nan 8.360 nan 0.000 0.464 178 E N -0.113 120.132 120.200 0.075 0.000 2.449 178 E HA 0.556 4.907 4.350 0.001 0.000 0.278 178 E C -1.079 175.399 176.600 -0.203 0.000 0.992 178 E CA -1.373 55.061 56.400 0.056 0.000 0.807 178 E CB 1.025 30.761 29.700 0.060 0.000 1.350 178 E HN 0.251 nan 8.360 nan 0.000 0.462 179 R N 1.358 121.722 120.500 -0.227 0.000 4.098 179 R HA -0.048 4.293 4.340 0.001 0.000 0.151 179 R C -2.256 173.877 176.300 -0.277 0.000 0.451 179 R CA -0.060 55.854 56.100 -0.310 0.000 0.858 179 R CB -1.286 28.965 30.300 -0.082 0.000 1.051 179 R HN 0.384 nan 8.270 nan 0.000 0.263 180 P HA 0.162 nan 4.420 nan 0.000 0.276 180 P C -0.696 176.533 177.300 -0.119 0.000 1.235 180 P CA -0.271 62.705 63.100 -0.207 0.000 0.772 180 P CB 1.183 32.753 31.700 -0.218 0.000 0.871 181 A N 5.840 128.617 122.820 -0.072 0.000 2.520 181 A HA 0.254 4.575 4.320 0.001 0.000 0.235 181 A C -1.894 175.670 177.584 -0.034 0.000 1.065 181 A CA -0.714 51.299 52.037 -0.040 0.000 0.764 181 A CB -1.345 17.643 19.000 -0.020 0.000 1.002 181 A HN 0.437 nan 8.150 nan 0.000 0.502 182 P HA 0.166 nan 4.420 nan 0.000 0.266 182 P C -0.112 177.191 177.300 0.004 0.000 1.193 182 P CA 0.556 63.653 63.100 -0.004 0.000 0.770 182 P CB 0.502 32.203 31.700 0.002 0.000 0.836 183 T N 2.378 116.945 114.554 0.022 0.000 2.907 183 T HA 0.375 4.726 4.350 0.001 0.000 0.290 183 T C -1.999 172.712 174.700 0.018 0.000 1.066 183 T CA -1.393 60.734 62.100 0.045 0.000 1.012 183 T CB 1.103 70.034 68.868 0.105 0.000 1.184 183 T HN 0.120 nan 8.240 nan 0.000 0.522 184 P HA 0.106 nan 4.420 nan 0.000 0.233 184 P C 0.306 177.497 177.300 -0.182 0.000 1.167 184 P CA 0.475 63.470 63.100 -0.175 0.000 0.770 184 P CB 0.034 31.546 31.700 -0.313 0.000 0.837 185 W N 0.122 121.430 121.300 0.012 0.000 2.905 185 W HA 0.328 4.989 4.660 0.001 0.000 0.251 185 W C 1.051 177.581 176.519 0.019 0.000 1.305 185 W CA 0.665 58.022 57.345 0.020 0.000 1.465 185 W CB 0.215 29.698 29.460 0.039 0.000 1.122 185 W HN -0.068 nan 8.180 nan 0.000 0.659 186 G N -1.383 107.532 108.800 0.191 0.000 2.352 186 G HA2 0.101 4.062 3.960 0.001 0.000 0.302 186 G HA3 0.101 4.062 3.960 0.001 0.000 0.302 186 G C -0.110 174.837 174.900 0.078 0.000 1.370 186 G CA -0.202 44.972 45.100 0.123 0.000 0.918 186 G HN -0.198 nan 8.290 nan 0.000 0.610 187 S N -0.644 115.092 115.700 0.059 0.000 2.691 187 S HA 0.226 4.696 4.470 0.001 0.000 0.241 187 S C 0.684 175.310 174.600 0.044 0.000 1.077 187 S CA 0.286 58.510 58.200 0.040 0.000 0.900 187 S CB 0.093 63.313 63.200 0.033 0.000 0.805 187 S HN 0.476 nan 8.310 nan 0.000 0.529 188 K N 2.099 122.532 120.400 0.055 0.000 2.349 188 K HA 0.303 4.624 4.320 0.001 0.000 0.288 188 K C -0.452 176.195 176.600 0.080 0.000 1.058 188 K CA 0.565 56.892 56.287 0.067 0.000 0.953 188 K CB 0.435 32.973 32.500 0.064 0.000 0.997 188 K HN 0.335 nan 8.250 nan 0.000 0.477 189 M N 4.306 123.967 119.600 0.102 0.000 3.404 189 M HA 0.134 4.615 4.480 0.001 0.000 0.398 189 M C -2.231 174.206 176.300 0.228 0.000 1.599 189 M CA -1.329 54.047 55.300 0.126 0.000 0.696 189 M CB 1.385 34.031 32.600 0.076 0.000 1.427 189 M HN 0.187 nan 8.290 nan 0.000 0.502 190 P HA -0.030 nan 4.420 nan 0.000 0.271 190 P C -0.282 177.160 177.300 0.236 0.000 1.244 190 P CA -0.139 63.104 63.100 0.238 0.000 0.793 190 P CB 0.597 32.389 31.700 0.152 0.000 0.984 191 F N 0.607 120.601 119.950 0.074 0.000 2.608 191 F HA 0.284 4.811 4.527 0.001 0.000 0.380 191 F C 1.654 177.498 175.800 0.073 0.000 1.083 191 F CA 1.838 59.875 58.000 0.063 0.000 1.266 191 F CB -0.557 38.433 39.000 -0.017 0.000 1.076 191 F HN 0.718 nan 8.300 nan 0.000 0.574 192 G N 3.542 111.872 108.800 -0.782 0.000 2.189 192 G HA2 -0.362 3.599 3.960 0.001 0.000 0.267 192 G HA3 -0.362 3.599 3.960 0.001 0.000 0.267 192 G C 0.218 175.097 174.900 -0.034 0.000 0.975 192 G CA 0.356 45.157 45.100 -0.498 0.000 0.644 192 G HN 0.847 nan 8.290 nan 0.000 0.537 193 E N 0.119 120.330 120.200 0.018 0.000 2.480 193 E HA 0.348 4.698 4.350 0.001 0.000 0.258 193 E C 0.531 177.185 176.600 0.089 0.000 0.984 193 E CA -0.558 55.885 56.400 0.072 0.000 0.930 193 E CB 0.322 30.065 29.700 0.071 0.000 0.936 193 E HN 0.452 nan 8.360 nan 0.000 0.466 194 L N 6.314 127.561 121.223 0.041 0.000 2.407 194 L HA 0.090 4.431 4.340 0.001 0.000 0.282 194 L C 0.462 177.264 176.870 -0.114 0.000 1.110 194 L CA 0.430 55.184 54.840 -0.143 0.000 0.863 194 L CB 0.387 42.356 42.059 -0.149 0.000 1.207 194 L HN 0.770 nan 8.230 nan 0.000 0.454 195 M N 5.189 124.706 119.600 -0.138 0.000 2.435 195 M HA 0.181 4.661 4.480 0.001 0.000 0.265 195 M C -0.086 176.279 176.300 0.109 0.000 1.104 195 M CA 0.691 55.994 55.300 0.005 0.000 1.140 195 M CB -0.434 32.175 32.600 0.014 0.000 1.372 195 M HN 0.564 nan 8.290 nan 0.000 0.456 196 F N 0.110 119.923 119.950 -0.229 0.000 2.690 196 F HA 0.465 4.992 4.527 0.001 0.000 0.311 196 F C -1.659 173.958 175.800 -0.306 0.000 1.111 196 F CA -1.150 56.746 58.000 -0.174 0.000 1.003 196 F CB 1.249 40.184 39.000 -0.108 0.000 1.283 196 F HN 0.006 nan 8.300 nan 0.000 0.442 197 E N 3.601 123.056 120.200 -1.241 0.000 2.290 197 E HA 0.487 4.837 4.350 0.001 0.000 0.274 197 E C -1.086 174.762 176.600 -1.255 0.000 0.889 197 E CA -0.751 54.971 56.400 -1.131 0.000 0.760 197 E CB 1.952 31.306 29.700 -0.577 0.000 1.206 197 E HN 0.799 nan 8.360 nan 0.000 0.419 198 S N 2.080 117.128 115.700 -1.086 0.000 2.598 198 S HA 0.059 4.530 4.470 0.001 0.000 0.256 198 S C 0.857 175.304 174.600 -0.254 0.000 1.350 198 S CA 0.301 58.173 58.200 -0.546 0.000 0.984 198 S CB 1.135 64.055 63.200 -0.467 0.000 0.930 198 S HN 0.570 nan 8.310 nan 0.000 0.577 199 S N -0.968 114.705 115.700 -0.045 0.000 2.559 199 S HA 0.262 4.732 4.470 0.001 0.000 0.226 199 S C 0.575 175.182 174.600 0.012 0.000 1.000 199 S CA -0.146 58.042 58.200 -0.020 0.000 0.948 199 S CB -0.235 62.979 63.200 0.022 0.000 0.870 199 S HN 0.720 nan 8.310 nan 0.000 0.497 200 S N 1.348 117.076 115.700 0.047 0.000 2.585 200 S HA 0.417 4.888 4.470 0.001 0.000 0.273 200 S C 0.725 175.334 174.600 0.016 0.000 1.339 200 S CA -0.070 58.156 58.200 0.044 0.000 1.028 200 S CB 1.209 64.475 63.200 0.110 0.000 0.906 200 S HN 0.399 nan 8.310 nan 0.000 0.528 201 S N 1.968 117.636 115.700 -0.054 0.000 2.730 201 S HA 0.336 4.806 4.470 0.001 0.000 0.244 201 S C -0.446 173.844 174.600 -0.516 0.000 1.022 201 S CA -0.516 57.616 58.200 -0.112 0.000 1.014 201 S CB -0.395 62.748 63.200 -0.096 0.000 0.963 201 S HN 0.721 nan 8.310 nan 0.000 0.540 202 C N 1.161 120.203 119.300 -0.429 0.000 2.634 202 C HA 0.892 5.352 4.460 0.001 0.000 0.313 202 C C 0.680 175.456 174.990 -0.355 0.000 1.198 202 C CA -0.298 58.337 59.018 -0.638 0.000 1.605 202 C CB 0.432 27.944 27.740 -0.380 0.000 2.196 202 C HN 0.775 nan 8.230 nan 0.000 0.486 203 G N 2.274 110.820 108.800 -0.424 0.000 2.977 203 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 203 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 203 G C -0.662 174.302 174.900 0.106 0.000 1.088 203 G CA -0.682 44.289 45.100 -0.215 0.000 0.845 203 G HN 0.724 nan 8.290 nan 0.000 0.565 204 W N 2.003 123.434 121.300 0.217 0.000 2.238 204 W HA 0.412 5.073 4.660 0.001 0.000 0.321 204 W C 0.591 177.006 176.519 -0.173 0.000 1.293 204 W CA -0.955 56.354 57.345 -0.060 0.000 1.204 204 W CB 0.761 30.044 29.460 -0.295 0.000 1.167 204 W HN 0.436 nan 8.180 nan 0.000 0.553 205 V N 5.420 125.389 119.914 0.091 0.000 2.364 205 V HA -0.084 4.036 4.120 0.001 0.000 0.252 205 V C 1.474 177.617 176.094 0.081 0.000 1.075 205 V CA 0.018 62.376 62.300 0.096 0.000 1.033 205 V CB -0.388 31.442 31.823 0.012 0.000 1.116 205 V HN 0.560 nan 8.190 nan 0.000 0.488 206 H N 3.296 122.507 119.070 0.235 0.000 2.428 206 H HA 0.118 4.674 4.556 0.001 0.000 0.296 206 H C 1.187 176.588 175.328 0.122 0.000 1.062 206 H CA 1.131 57.288 56.048 0.180 0.000 1.350 206 H CB 0.627 30.513 29.762 0.206 0.000 1.403 206 H HN 0.666 nan 8.280 nan 0.000 0.533 207 G N -0.124 108.828 108.800 0.253 0.000 2.706 207 G HA2 0.496 4.457 3.960 0.001 0.000 0.297 207 G HA3 0.496 4.457 3.960 0.001 0.000 0.297 207 G C -1.091 173.920 174.900 0.186 0.000 1.403 207 G CA -0.226 44.981 45.100 0.179 0.000 0.954 207 G HN 0.175 nan 8.290 nan 0.000 0.500 208 V N -2.401 117.594 119.914 0.135 0.000 3.007 208 V HA 0.900 5.021 4.120 0.001 0.000 0.311 208 V C -0.647 175.514 176.094 0.111 0.000 1.120 208 V CA -1.185 61.192 62.300 0.128 0.000 0.980 208 V CB 1.288 33.120 31.823 0.015 0.000 1.033 208 V HN 1.332 nan 8.190 nan 0.000 0.429 209 C N 3.069 122.446 119.300 0.129 0.000 3.090 209 C HA 0.743 5.204 4.460 0.001 0.000 0.347 209 C C -1.144 174.001 174.990 0.259 0.000 1.147 209 C CA -0.467 58.686 59.018 0.224 0.000 1.305 209 C CB 1.001 28.931 27.740 0.317 0.000 1.692 209 C HN 0.953 nan 8.230 nan 0.000 0.506 210 F N 3.486 123.565 119.950 0.216 0.000 2.422 210 F HA 0.520 5.048 4.527 0.001 0.000 0.333 210 F C 1.201 176.830 175.800 -0.285 0.000 1.095 210 F CA -0.138 57.873 58.000 0.019 0.000 1.038 210 F CB 1.924 40.925 39.000 0.002 0.000 1.156 210 F HN 0.781 nan 8.300 nan 0.000 0.483 211 S N 2.318 117.734 115.700 -0.472 0.000 2.608 211 S HA 0.320 4.791 4.470 0.001 0.000 0.261 211 S C 1.140 175.543 174.600 -0.328 0.000 1.314 211 S CA -0.322 57.309 58.200 -0.949 0.000 0.992 211 S CB 1.299 63.949 63.200 -0.916 0.000 0.935 211 S HN 0.861 nan 8.310 nan 0.000 0.564 212 A N 2.096 124.784 122.820 -0.221 0.000 1.915 212 A HA -0.257 4.064 4.320 0.001 0.000 0.220 212 A C 1.877 179.383 177.584 -0.129 0.000 1.198 212 A CA 2.403 54.382 52.037 -0.095 0.000 0.647 212 A CB -1.608 17.370 19.000 -0.036 0.000 0.825 212 A HN 1.076 nan 8.150 nan 0.000 0.456 213 N N -2.049 116.562 118.700 -0.148 0.000 2.336 213 N HA 0.322 5.062 4.740 0.001 0.000 0.189 213 N C 0.966 176.315 175.510 -0.268 0.000 1.113 213 N CA 1.192 54.153 53.050 -0.149 0.000 0.858 213 N CB -0.153 38.289 38.487 -0.075 0.000 0.970 213 N HN 0.911 nan 8.380 nan 0.000 0.471 214 G N -0.285 108.314 108.800 -0.334 0.000 2.155 214 G HA2 -0.355 3.606 3.960 0.001 0.000 0.257 214 G HA3 -0.355 3.606 3.960 0.001 0.000 0.257 214 G C 0.925 175.947 174.900 0.203 0.000 0.983 214 G CA 0.759 45.581 45.100 -0.465 0.000 0.676 214 G HN 0.763 nan 8.290 nan 0.000 0.528 215 S N -1.190 114.589 115.700 0.132 0.000 2.558 215 S HA 0.397 4.868 4.470 0.001 0.000 0.217 215 S C 0.905 175.567 174.600 0.102 0.000 0.975 215 S CA 0.411 58.660 58.200 0.081 0.000 0.912 215 S CB 0.452 63.600 63.200 -0.086 0.000 0.776 215 S HN 0.654 nan 8.310 nan 0.000 0.526 216 R N 0.140 120.794 120.500 0.255 0.000 2.686 216 R HA 0.737 5.077 4.340 0.001 0.000 0.283 216 R C -1.859 174.657 176.300 0.359 0.000 0.978 216 R CA -0.636 55.606 56.100 0.237 0.000 0.897 216 R CB 2.404 32.701 30.300 -0.005 0.000 1.192 216 R HN 0.135 nan 8.270 nan 0.000 0.457 217 V N 1.399 121.541 119.914 0.380 0.000 2.656 217 V HA 0.884 5.004 4.120 0.001 0.000 0.307 217 V C -1.211 175.094 176.094 0.351 0.000 1.051 217 V CA -0.400 62.009 62.300 0.182 0.000 0.893 217 V CB 1.764 33.386 31.823 -0.333 0.000 0.999 217 V HN 0.952 nan 8.190 nan 0.000 0.426 218 A N 5.794 128.843 122.820 0.382 0.000 2.413 218 A HA 1.052 5.373 4.320 0.001 0.000 0.307 218 A C -1.403 176.342 177.584 0.268 0.000 1.087 218 A CA -0.498 51.629 52.037 0.149 0.000 0.750 218 A CB 1.546 20.449 19.000 -0.162 0.000 1.296 218 A HN 1.794 nan 8.150 nan 0.000 0.423 219 W N 0.150 121.429 121.300 -0.035 0.000 3.296 219 W HA 0.618 5.278 4.660 0.001 0.000 0.314 219 W C -1.430 175.078 176.519 -0.018 0.000 1.238 219 W CA -1.097 56.238 57.345 -0.016 0.000 1.193 219 W CB 0.811 30.270 29.460 -0.002 0.000 1.383 219 W HN 0.829 nan 8.180 nan 0.000 0.545 220 V N 0.613 120.644 119.914 0.195 0.000 2.459 220 V HA 0.845 4.966 4.120 0.001 0.000 0.295 220 V C -0.335 175.911 176.094 0.253 0.000 1.029 220 V CA -0.571 61.801 62.300 0.120 0.000 0.874 220 V CB 0.935 32.827 31.823 0.116 0.000 0.985 220 V HN 0.675 nan 8.190 nan 0.000 0.438 221 S N 1.154 116.975 115.700 0.201 0.000 2.689 221 S HA 0.466 4.937 4.470 0.001 0.000 0.306 221 S C 0.461 175.181 174.600 0.200 0.000 1.104 221 S CA -0.334 57.999 58.200 0.222 0.000 0.973 221 S CB 1.486 64.804 63.200 0.197 0.000 1.121 221 S HN 1.021 nan 8.310 nan 0.000 0.523 222 H N 1.312 120.440 119.070 0.096 0.000 2.524 222 H HA -0.004 4.552 4.556 0.001 0.000 0.282 222 H C 0.990 176.272 175.328 -0.077 0.000 1.016 222 H CA 1.508 57.600 56.048 0.073 0.000 1.270 222 H CB 0.036 29.726 29.762 -0.119 0.000 1.394 222 H HN 0.589 nan 8.280 nan 0.000 0.568 223 D N -0.859 119.469 120.400 -0.120 0.000 2.346 223 D HA -0.024 4.617 4.640 0.001 0.000 0.248 223 D C 0.196 176.415 176.300 -0.135 0.000 1.173 223 D CA 0.580 54.486 54.000 -0.157 0.000 0.878 223 D CB -0.669 40.049 40.800 -0.136 0.000 0.919 223 D HN 0.092 nan 8.370 nan 0.000 0.513 224 S N -0.855 114.760 115.700 -0.141 0.000 3.628 224 S HA -0.174 4.297 4.470 0.001 0.000 0.373 224 S C -0.027 174.527 174.600 -0.076 0.000 0.968 224 S CA 0.937 59.074 58.200 -0.104 0.000 1.215 224 S CB -1.864 61.261 63.200 -0.126 0.000 0.912 224 S HN 0.894 nan 8.310 nan 0.000 0.495 225 T N -2.226 112.288 114.554 -0.068 0.000 2.896 225 T HA 0.753 5.104 4.350 0.001 0.000 0.297 225 T C -0.442 174.150 174.700 -0.180 0.000 1.108 225 T CA -0.223 61.804 62.100 -0.122 0.000 1.004 225 T CB 2.004 70.800 68.868 -0.119 0.000 1.159 225 T HN 0.791 nan 8.240 nan 0.000 0.499 226 V N 0.703 120.411 119.914 -0.343 0.000 2.628 226 V HA 0.789 4.909 4.120 0.001 0.000 0.306 226 V C -0.958 174.772 176.094 -0.607 0.000 1.045 226 V CA -0.435 61.572 62.300 -0.489 0.000 0.905 226 V CB 0.933 32.294 31.823 -0.770 0.000 0.997 226 V HN 1.323 nan 8.190 nan 0.000 0.436 227 C N 5.716 124.504 119.300 -0.853 0.000 2.898 227 C HA 0.779 5.239 4.460 0.001 0.000 0.304 227 C C -0.626 173.747 174.990 -1.028 0.000 1.237 227 C CA -0.887 57.471 59.018 -1.101 0.000 1.529 227 C CB 1.394 27.976 27.740 -1.930 0.000 2.021 227 C HN 1.024 nan 8.230 nan 0.000 0.474 228 L N 2.044 122.838 121.223 -0.714 0.000 2.482 228 L HA 0.817 5.158 4.340 0.001 0.000 0.263 228 L C -0.685 176.042 176.870 -0.240 0.000 0.957 228 L CA 0.008 54.596 54.840 -0.419 0.000 0.836 228 L CB 1.506 43.311 42.059 -0.424 0.000 1.324 228 L HN 0.868 nan 8.230 nan 0.000 0.406 229 A N 2.949 125.759 122.820 -0.017 0.000 2.342 229 A HA 0.706 5.027 4.320 0.001 0.000 0.323 229 A C -1.533 176.035 177.584 -0.027 0.000 1.125 229 A CA -0.551 51.513 52.037 0.044 0.000 0.785 229 A CB 1.153 20.215 19.000 0.104 0.000 1.221 229 A HN 0.764 nan 8.150 nan 0.000 0.463 230 D N 1.926 122.258 120.400 -0.113 0.000 2.349 230 D HA 0.497 5.138 4.640 0.001 0.000 0.232 230 D C 0.956 177.015 176.300 -0.403 0.000 1.071 230 D CA 0.113 53.996 54.000 -0.194 0.000 0.832 230 D CB 1.810 42.573 40.800 -0.063 0.000 1.086 230 D HN 0.562 nan 8.370 nan 0.000 0.504 231 A N 2.397 124.750 122.820 -0.779 0.000 2.067 231 A HA -0.155 4.166 4.320 0.001 0.000 0.219 231 A C 1.499 178.785 177.584 -0.498 0.000 1.158 231 A CA 1.055 52.451 52.037 -1.069 0.000 0.661 231 A CB -0.022 17.905 19.000 -1.788 0.000 0.801 231 A HN 0.507 nan 8.150 nan 0.000 0.452 232 D N -0.142 120.064 120.400 -0.323 0.000 2.234 232 D HA -0.014 4.627 4.640 0.001 0.000 0.205 232 D C 0.690 176.925 176.300 -0.109 0.000 0.962 232 D CA 0.854 54.750 54.000 -0.174 0.000 0.855 232 D CB -0.025 40.710 40.800 -0.107 0.000 0.951 232 D HN 0.433 nan 8.370 nan 0.000 0.500 233 K N 1.305 121.648 120.400 -0.096 0.000 2.965 233 K HA 0.107 4.428 4.320 0.001 0.000 0.216 233 K C -0.097 176.478 176.600 -0.042 0.000 1.164 233 K CA -0.295 55.969 56.287 -0.039 0.000 1.153 233 K CB 0.756 33.266 32.500 0.016 0.000 1.045 233 K HN -0.217 nan 8.250 nan 0.000 0.460 234 K N 0.159 120.515 120.400 -0.074 0.000 3.209 234 K HA -0.223 4.098 4.320 0.001 0.000 0.289 234 K C 0.160 176.745 176.600 -0.026 0.000 1.191 234 K CA 0.849 57.110 56.287 -0.043 0.000 0.851 234 K CB -1.965 30.535 32.500 -0.000 0.000 1.242 234 K HN 0.689 nan 8.250 nan 0.000 0.480 235 M N -3.304 116.232 119.600 -0.107 0.000 2.879 235 M HA -0.242 4.238 4.480 0.001 0.000 0.210 235 M C 0.203 176.530 176.300 0.045 0.000 0.550 235 M CA 1.147 56.401 55.300 -0.078 0.000 0.732 235 M CB -1.585 31.053 32.600 0.063 0.000 2.662 235 M HN 0.372 nan 8.290 nan 0.000 0.516 236 A N 1.088 123.927 122.820 0.032 0.000 2.515 236 A HA 0.458 4.778 4.320 0.001 0.000 0.263 236 A C 0.373 178.011 177.584 0.090 0.000 1.096 236 A CA -0.046 52.038 52.037 0.077 0.000 0.769 236 A CB 0.125 19.163 19.000 0.063 0.000 1.040 236 A HN 0.262 nan 8.150 nan 0.000 0.505 237 V N 2.667 122.666 119.914 0.142 0.000 2.498 237 V HA 0.476 4.596 4.120 0.001 0.000 0.279 237 V C 0.774 176.900 176.094 0.054 0.000 1.048 237 V CA 0.148 62.527 62.300 0.132 0.000 0.967 237 V CB 1.091 33.088 31.823 0.291 0.000 0.988 237 V HN 1.031 nan 8.190 nan 0.000 0.473 238 A N 4.197 127.005 122.820 -0.021 0.000 2.258 238 A HA 0.716 5.036 4.320 0.001 0.000 0.316 238 A C 0.242 177.745 177.584 -0.133 0.000 1.279 238 A CA -0.383 51.647 52.037 -0.012 0.000 0.876 238 A CB 0.554 19.623 19.000 0.115 0.000 1.170 238 A HN 0.761 nan 8.150 nan 0.000 0.520 239 T N 1.386 115.874 114.554 -0.110 0.000 2.912 239 T HA 0.692 5.043 4.350 0.001 0.000 0.280 239 T C -0.841 173.762 174.700 -0.161 0.000 0.989 239 T CA -0.256 61.740 62.100 -0.172 0.000 0.995 239 T CB 1.107 69.911 68.868 -0.106 0.000 1.077 239 T HN 0.809 nan 8.240 nan 0.000 0.531 240 L N 1.192 122.292 121.223 -0.205 0.000 2.710 240 L HA 0.637 4.977 4.340 0.001 0.000 0.262 240 L C -1.127 175.638 176.870 -0.174 0.000 0.940 240 L CA -0.397 54.336 54.840 -0.178 0.000 0.944 240 L CB 0.886 42.795 42.059 -0.250 0.000 1.348 240 L HN 0.797 nan 8.230 nan 0.000 0.425 241 A N 3.139 125.896 122.820 -0.105 0.000 2.328 241 A HA 0.738 5.059 4.320 0.001 0.000 0.284 241 A C 0.048 177.588 177.584 -0.073 0.000 1.160 241 A CA 0.043 52.025 52.037 -0.091 0.000 0.818 241 A CB 0.961 19.917 19.000 -0.073 0.000 1.087 241 A HN 0.787 nan 8.150 nan 0.000 0.504 242 S N 0.729 116.387 115.700 -0.069 0.000 2.632 242 S HA 0.283 4.754 4.470 0.001 0.000 0.271 242 S C 0.562 175.109 174.600 -0.088 0.000 1.260 242 S CA -0.372 57.788 58.200 -0.067 0.000 1.010 242 S CB 0.701 63.889 63.200 -0.020 0.000 0.965 242 S HN 0.686 nan 8.310 nan 0.000 0.534 243 E N 0.802 120.931 120.200 -0.118 0.000 2.476 243 E HA 0.143 4.494 4.350 0.001 0.000 0.196 243 E C 0.222 176.776 176.600 -0.078 0.000 1.029 243 E CA -0.065 56.278 56.400 -0.095 0.000 0.896 243 E CB 0.652 30.291 29.700 -0.102 0.000 1.012 243 E HN 0.789 nan 8.360 nan 0.000 0.475 244 T N -2.752 111.755 114.554 -0.079 0.000 2.762 244 T HA 0.483 4.833 4.350 0.001 0.000 0.272 244 T C 0.388 175.052 174.700 -0.061 0.000 0.982 244 T CA -0.880 61.188 62.100 -0.054 0.000 1.013 244 T CB 0.801 69.647 68.868 -0.037 0.000 1.309 244 T HN -0.121 nan 8.240 nan 0.000 0.572 245 L N 1.190 122.378 121.223 -0.057 0.000 2.476 245 L HA 0.340 4.681 4.340 0.001 0.000 0.264 245 L C -2.139 174.706 176.870 -0.043 0.000 1.224 245 L CA -2.001 52.804 54.840 -0.058 0.000 0.821 245 L CB -0.360 41.683 42.059 -0.027 0.000 1.101 245 L HN 0.462 nan 8.230 nan 0.000 0.488 246 P HA 0.046 nan 4.420 nan 0.000 0.268 246 P C -0.848 176.496 177.300 0.073 0.000 1.208 246 P CA 0.160 63.268 63.100 0.014 0.000 0.777 246 P CB 0.436 32.124 31.700 -0.020 0.000 0.875 247 L N 2.931 124.200 121.223 0.077 0.000 2.325 247 L HA 0.301 4.641 4.340 0.001 0.000 0.279 247 L C 1.338 178.238 176.870 0.051 0.000 1.054 247 L CA -0.386 54.479 54.840 0.042 0.000 0.804 247 L CB 0.918 43.031 42.059 0.090 0.000 1.200 247 L HN 0.380 nan 8.230 nan 0.000 0.436 248 L N 2.105 123.293 121.223 -0.059 0.000 2.537 248 L HA 0.396 4.736 4.340 0.001 0.000 0.224 248 L C 0.637 177.524 176.870 0.029 0.000 1.065 248 L CA 0.163 54.958 54.840 -0.075 0.000 0.860 248 L CB 0.270 42.162 42.059 -0.278 0.000 1.086 248 L HN 0.642 nan 8.230 nan 0.000 0.482 249 A N -0.060 122.767 122.820 0.011 0.000 2.413 249 A HA 0.753 5.073 4.320 0.001 0.000 0.307 249 A C -1.274 176.327 177.584 0.029 0.000 1.087 249 A CA -0.421 51.639 52.037 0.038 0.000 0.750 249 A CB 2.509 21.528 19.000 0.032 0.000 1.296 249 A HN -0.149 nan 8.150 nan 0.000 0.423 250 V N 0.187 120.124 119.914 0.038 0.000 3.178 250 V HA 0.898 5.018 4.120 0.001 0.000 0.302 250 V C -0.806 175.290 176.094 0.004 0.000 1.262 250 V CA 0.572 62.870 62.300 -0.003 0.000 1.030 250 V CB 2.403 34.225 31.823 -0.000 0.000 1.074 250 V HN 1.664 nan 8.190 nan 0.000 0.438 251 T N 3.640 118.156 114.554 -0.063 0.000 2.893 251 T HA 0.580 4.931 4.350 0.001 0.000 0.337 251 T C -1.581 173.085 174.700 -0.058 0.000 1.587 251 T CA -0.279 61.833 62.100 0.020 0.000 1.066 251 T CB 0.917 69.818 68.868 0.054 0.000 1.414 251 T HN 0.451 nan 8.240 nan 0.000 0.488 252 F N 3.248 123.214 119.950 0.026 0.000 2.382 252 F HA 0.497 5.025 4.527 0.001 0.000 0.331 252 F C 1.606 177.415 175.800 0.015 0.000 1.121 252 F CA -0.518 57.498 58.000 0.027 0.000 1.183 252 F CB 0.937 39.972 39.000 0.057 0.000 1.207 252 F HN 0.577 nan 8.300 nan 0.000 0.555 253 I N -1.808 118.873 120.570 0.184 0.000 4.338 253 I HA 0.362 4.532 4.170 0.001 0.000 0.329 253 I C -0.246 175.957 176.117 0.143 0.000 1.378 253 I CA -0.047 61.330 61.300 0.127 0.000 1.170 253 I CB 0.324 38.357 38.000 0.055 0.000 1.206 253 I HN 0.549 nan 8.210 nan 0.000 0.432 254 T N -3.945 110.723 114.554 0.190 0.000 2.677 254 T HA 0.292 4.643 4.350 0.001 0.000 0.305 254 T C 0.211 175.043 174.700 0.220 0.000 1.569 254 T CA -0.514 61.681 62.100 0.159 0.000 0.984 254 T CB 1.728 70.670 68.868 0.122 0.000 1.629 254 T HN -0.086 nan 8.240 nan 0.000 0.494 255 E N 0.464 120.757 120.200 0.155 0.000 2.268 255 E HA 0.051 4.402 4.350 0.001 0.000 0.195 255 E C 1.275 178.038 176.600 0.273 0.000 0.995 255 E CA 0.955 57.444 56.400 0.150 0.000 0.836 255 E CB -0.101 29.649 29.700 0.084 0.000 0.763 255 E HN 0.585 nan 8.360 nan 0.000 0.491 256 S N -0.280 115.578 115.700 0.263 0.000 2.663 256 S HA 0.214 4.684 4.470 0.001 0.000 0.243 256 S C -0.105 174.639 174.600 0.241 0.000 1.009 256 S CA -0.258 58.122 58.200 0.298 0.000 0.988 256 S CB 0.794 64.120 63.200 0.210 0.000 0.896 256 S HN -0.092 nan 8.310 nan 0.000 0.502 257 S N 1.458 117.286 115.700 0.214 0.000 2.538 257 S HA 0.660 5.130 4.470 0.001 0.000 0.288 257 S C -0.890 173.682 174.600 -0.047 0.000 1.108 257 S CA -0.653 57.597 58.200 0.083 0.000 0.971 257 S CB 1.590 64.826 63.200 0.060 0.000 1.041 257 S HN 0.227 nan 8.310 nan 0.000 0.483 258 L N 2.027 123.166 121.223 -0.141 0.000 2.342 258 L HA 0.782 5.123 4.340 0.001 0.000 0.271 258 L C -0.979 175.789 176.870 -0.170 0.000 1.008 258 L CA -1.021 53.658 54.840 -0.269 0.000 0.818 258 L CB 1.780 43.659 42.059 -0.300 0.000 1.296 258 L HN 0.315 nan 8.230 nan 0.000 0.427 259 V N 1.646 121.417 119.914 -0.240 0.000 2.531 259 V HA 0.838 4.959 4.120 0.001 0.000 0.301 259 V C -0.318 175.616 176.094 -0.266 0.000 1.034 259 V CA -0.309 61.786 62.300 -0.342 0.000 0.865 259 V CB 1.661 33.101 31.823 -0.639 0.000 0.995 259 V HN 0.897 nan 8.190 nan 0.000 0.424 260 A N 3.987 126.689 122.820 -0.198 0.000 2.515 260 A HA 1.069 5.389 4.320 0.001 0.000 0.296 260 A C -0.524 176.999 177.584 -0.103 0.000 1.094 260 A CA -0.007 51.976 52.037 -0.089 0.000 0.718 260 A CB 2.156 21.204 19.000 0.080 0.000 1.307 260 A HN 1.522 nan 8.150 nan 0.000 0.408 261 A N -0.589 122.185 122.820 -0.076 0.000 2.533 261 A HA 1.038 5.359 4.320 0.001 0.000 0.293 261 A C 0.172 177.687 177.584 -0.115 0.000 1.228 261 A CA 0.072 52.048 52.037 -0.101 0.000 0.689 261 A CB 0.965 19.916 19.000 -0.081 0.000 1.303 261 A HN 2.676 nan 8.150 nan 0.000 0.444 262 G N -1.680 107.012 108.800 -0.179 0.000 2.600 262 G HA2 0.264 4.225 3.960 0.001 0.000 0.103 262 G HA3 0.264 4.225 3.960 0.001 0.000 0.103 262 G C 0.134 174.863 174.900 -0.285 0.000 1.090 262 G CA 0.200 45.153 45.100 -0.245 0.000 1.090 262 G HN 0.731 nan 8.290 nan 0.000 0.500 263 H N 0.946 119.942 119.070 -0.123 0.000 2.545 263 H HA 0.027 4.584 4.556 0.001 0.000 0.282 263 H C 1.496 176.728 175.328 -0.161 0.000 1.020 263 H CA 1.407 57.391 56.048 -0.106 0.000 1.243 263 H CB 0.306 30.033 29.762 -0.058 0.000 1.377 263 H HN 0.294 nan 8.280 nan 0.000 0.581 264 D N -0.392 119.881 120.400 -0.212 0.000 2.277 264 D HA -0.023 4.618 4.640 0.001 0.000 0.208 264 D C 1.153 177.156 176.300 -0.494 0.000 0.962 264 D CA 0.517 54.251 54.000 -0.444 0.000 0.865 264 D CB 0.243 40.496 40.800 -0.911 0.000 0.939 264 D HN 0.329 nan 8.370 nan 0.000 0.510 265 C N -0.808 118.285 119.300 -0.345 0.000 4.761 265 C HA -0.193 4.267 4.460 0.001 0.000 0.250 265 C C -0.084 174.958 174.990 0.086 0.000 1.232 265 C CA -0.150 58.819 59.018 -0.081 0.000 1.596 265 C CB -2.970 24.816 27.740 0.077 0.000 1.604 265 C HN 0.380 nan 8.230 nan 0.000 0.685 266 F N -1.435 118.573 119.950 0.097 0.000 2.613 266 F HA 0.870 5.398 4.527 0.001 0.000 0.310 266 F C -2.825 172.952 175.800 -0.039 0.000 1.085 266 F CA -3.242 54.806 58.000 0.079 0.000 0.945 266 F CB 0.447 39.495 39.000 0.081 0.000 1.298 266 F HN -0.158 nan 8.300 nan 0.000 0.455 267 P HA 0.374 nan 4.420 nan 0.000 0.279 267 P C -0.872 176.427 177.300 -0.003 0.000 1.239 267 P CA -0.206 62.838 63.100 -0.094 0.000 0.789 267 P CB 1.999 33.467 31.700 -0.387 0.000 0.933 268 V N 1.315 121.174 119.914 -0.091 0.000 3.046 268 V HA 0.667 4.788 4.120 0.001 0.000 0.316 268 V C -0.707 175.135 176.094 -0.420 0.000 1.104 268 V CA -1.265 60.933 62.300 -0.169 0.000 1.006 268 V CB 1.862 33.651 31.823 -0.057 0.000 1.058 268 V HN 0.390 nan 8.190 nan 0.000 0.440 269 L N 2.304 123.189 121.223 -0.564 0.000 2.322 269 L HA 0.781 5.122 4.340 0.001 0.000 0.281 269 L C -1.204 175.285 176.870 -0.634 0.000 1.014 269 L CA -0.312 54.227 54.840 -0.503 0.000 0.815 269 L CB 1.151 43.007 42.059 -0.338 0.000 1.247 269 L HN 0.699 nan 8.230 nan 0.000 0.421 270 F N 2.176 122.030 119.950 -0.159 0.000 2.551 270 F HA 0.671 5.199 4.527 0.001 0.000 0.316 270 F C 0.276 176.022 175.800 -0.089 0.000 1.089 270 F CA -0.623 57.311 58.000 -0.109 0.000 0.915 270 F CB 2.538 41.491 39.000 -0.078 0.000 1.186 270 F HN 0.601 nan 8.300 nan 0.000 0.456 271 T N -0.627 114.029 114.554 0.169 0.000 2.924 271 T HA 0.505 4.855 4.350 0.001 0.000 0.291 271 T C -1.691 173.112 174.700 0.172 0.000 1.045 271 T CA -0.723 61.449 62.100 0.119 0.000 1.015 271 T CB 1.942 70.843 68.868 0.055 0.000 1.103 271 T HN 0.469 nan 8.240 nan 0.000 0.496 272 Y N 1.435 121.753 120.300 0.031 0.000 2.328 272 Y HA 0.428 4.979 4.550 0.001 0.000 0.336 272 Y C -0.580 175.335 175.900 0.025 0.000 0.960 272 Y CA -1.519 56.596 58.100 0.025 0.000 1.134 272 Y CB 1.556 40.046 38.460 0.051 0.000 1.166 272 Y HN 0.817 nan 8.280 nan 0.000 0.464 273 D N 4.232 124.271 120.400 -0.602 0.000 2.483 273 D HA 0.032 4.673 4.640 0.001 0.000 0.220 273 D C 1.065 176.870 176.300 -0.825 0.000 1.173 273 D CA 0.412 54.104 54.000 -0.513 0.000 0.964 273 D CB 1.160 41.795 40.800 -0.276 0.000 1.046 273 D HN 0.798 nan 8.370 nan 0.000 0.517 274 S N 3.092 118.372 115.700 -0.699 0.000 2.381 274 S HA -0.297 4.173 4.470 0.001 0.000 0.230 274 S C 1.841 176.296 174.600 -0.241 0.000 1.052 274 S CA 1.938 59.890 58.200 -0.413 0.000 1.068 274 S CB 0.067 63.218 63.200 -0.083 0.000 0.918 274 S HN 0.596 nan 8.310 nan 0.000 0.448 275 A N 1.376 124.084 122.820 -0.186 0.000 1.832 275 A HA 0.282 4.603 4.320 0.001 0.000 0.214 275 A C 2.490 180.008 177.584 -0.110 0.000 1.200 275 A CA 1.870 53.840 52.037 -0.111 0.000 0.610 275 A CB -1.527 17.422 19.000 -0.083 0.000 0.842 275 A HN 0.910 nan 8.150 nan 0.000 0.444 276 A N -1.486 121.254 122.820 -0.134 0.000 2.172 276 A HA 0.353 4.674 4.320 0.001 0.000 0.216 276 A C 1.823 179.349 177.584 -0.096 0.000 1.154 276 A CA 1.377 53.355 52.037 -0.100 0.000 0.701 276 A CB -1.295 17.650 19.000 -0.092 0.000 0.789 276 A HN 2.108 nan 8.150 nan 0.000 0.465 277 G N -0.632 108.067 108.800 -0.168 0.000 2.314 277 G HA2 -0.279 3.681 3.960 0.001 0.000 0.292 277 G HA3 -0.279 3.681 3.960 0.001 0.000 0.292 277 G C -0.052 174.859 174.900 0.018 0.000 1.059 277 G CA 0.894 45.961 45.100 -0.054 0.000 0.982 277 G HN 0.893 nan 8.290 nan 0.000 0.505 278 K N -0.455 119.892 120.400 -0.089 0.000 2.498 278 K HA 0.679 4.999 4.320 0.001 0.000 0.254 278 K C -0.166 176.460 176.600 0.043 0.000 0.933 278 K CA -1.172 55.119 56.287 0.008 0.000 0.806 278 K CB 1.287 33.772 32.500 -0.025 0.000 1.301 278 K HN 0.111 nan 8.250 nan 0.000 0.432 279 L N 1.966 123.240 121.223 0.086 0.000 2.334 279 L HA 0.407 4.748 4.340 0.001 0.000 0.277 279 L C -0.255 176.651 176.870 0.060 0.000 1.075 279 L CA -0.481 54.407 54.840 0.080 0.000 0.804 279 L CB 1.880 43.911 42.059 -0.046 0.000 1.174 279 L HN 0.600 nan 8.230 nan 0.000 0.438 280 S N 1.993 117.762 115.700 0.116 0.000 2.557 280 S HA 0.407 4.877 4.470 0.001 0.000 0.291 280 S C -0.926 173.861 174.600 0.311 0.000 1.116 280 S CA -0.519 57.779 58.200 0.163 0.000 0.992 280 S CB 1.158 64.411 63.200 0.089 0.000 1.028 280 S HN 0.352 nan 8.310 nan 0.000 0.484 281 F N 3.434 123.544 119.950 0.267 0.000 2.444 281 F HA 0.607 5.134 4.527 0.001 0.000 0.360 281 F C 0.865 176.715 175.800 0.084 0.000 1.106 281 F CA -0.191 57.999 58.000 0.317 0.000 1.170 281 F CB 0.508 39.705 39.000 0.328 0.000 1.113 281 F HN 0.611 nan 8.300 nan 0.000 0.521 282 G N 4.539 112.884 108.800 -0.758 0.000 4.100 282 G HA2 0.367 4.328 3.960 0.001 0.000 0.294 282 G HA3 0.367 4.328 3.960 0.001 0.000 0.294 282 G C 0.376 174.752 174.900 -0.874 0.000 1.040 282 G CA 0.044 44.773 45.100 -0.619 0.000 0.829 282 G HN 1.060 nan 8.290 nan 0.000 0.505 283 G N -0.476 107.241 108.800 -1.804 0.000 2.508 283 G HA2 0.494 4.455 3.960 0.001 0.000 0.278 283 G HA3 0.494 4.455 3.960 0.001 0.000 0.278 283 G C 0.160 174.817 174.900 -0.406 0.000 1.389 283 G CA -0.638 43.809 45.100 -1.089 0.000 1.050 283 G HN 0.371 nan 8.290 nan 0.000 0.522 284 R N -1.520 118.899 120.500 -0.136 0.000 1.924 284 R HA -0.110 4.231 4.340 0.001 0.000 0.385 284 R C 0.370 176.598 176.300 -0.120 0.000 1.107 284 R CA 0.126 56.179 56.100 -0.078 0.000 0.712 284 R CB -1.624 28.622 30.300 -0.090 0.000 2.408 284 R HN 0.524 nan 8.270 nan 0.000 0.483 285 L N 0.347 121.515 121.223 -0.091 0.000 2.554 285 L HA 0.171 4.512 4.340 0.001 0.000 0.225 285 L C 1.111 178.012 176.870 0.052 0.000 1.104 285 L CA 0.116 54.934 54.840 -0.037 0.000 0.866 285 L CB 0.096 42.130 42.059 -0.042 0.000 1.047 285 L HN 0.212 nan 8.230 nan 0.000 0.468 286 D N 1.920 122.333 120.400 0.020 0.000 2.564 286 D HA 0.161 4.801 4.640 0.001 0.000 0.226 286 D C -0.366 175.947 176.300 0.022 0.000 1.149 286 D CA -0.108 53.993 54.000 0.169 0.000 0.994 286 D CB 0.635 41.592 40.800 0.261 0.000 1.029 286 D HN -0.062 nan 8.370 nan 0.000 0.517 287 V N 2.496 122.430 119.914 0.032 0.000 2.406 287 V HA 0.513 4.634 4.120 0.001 0.000 0.272 287 V C -1.403 174.696 176.094 0.008 0.000 1.043 287 V CA -1.385 60.904 62.300 -0.017 0.000 0.915 287 V CB 0.417 32.231 31.823 -0.016 0.000 0.988 287 V HN 0.292 nan 8.190 nan 0.000 0.466 320 G N 0.646 109.456 108.800 0.017 0.000 4.757 320 G HA2 0.530 4.491 3.960 0.001 0.000 0.303 320 G HA3 0.530 4.491 3.960 0.001 0.000 0.303 320 G C -0.866 174.051 174.900 0.029 0.000 1.318 320 G CA 0.008 45.119 45.100 0.018 0.000 1.020 320 G HN 0.459 nan 8.290 nan 0.000 0.589 321 L N 0.579 121.821 121.223 0.031 0.000 2.342 321 L HA 0.452 4.793 4.340 0.001 0.000 0.271 321 L C 0.379 177.276 176.870 0.046 0.000 1.008 321 L CA -0.893 53.979 54.840 0.054 0.000 0.818 321 L CB 2.276 44.380 42.059 0.074 0.000 1.296 321 L HN 0.325 nan 8.230 nan 0.000 0.427 322 D N -1.632 118.808 120.400 0.065 0.000 2.342 322 D HA 0.085 4.726 4.640 0.001 0.000 0.221 322 D C 0.134 176.479 176.300 0.074 0.000 1.101 322 D CA -0.148 53.880 54.000 0.046 0.000 0.837 322 D CB 0.227 41.045 40.800 0.029 0.000 0.938 322 D HN 0.344 nan 8.370 nan 0.000 0.508 323 S N -0.952 114.825 115.700 0.129 0.000 2.690 323 S HA 0.338 4.808 4.470 0.001 0.000 0.291 323 S C 0.811 175.487 174.600 0.127 0.000 1.138 323 S CA -0.903 57.419 58.200 0.204 0.000 1.013 323 S CB 1.608 65.024 63.200 0.360 0.000 1.053 323 S HN 0.011 nan 8.310 nan 0.000 0.539 324 L N 0.792 122.120 121.223 0.174 0.000 2.056 324 L HA 0.100 4.441 4.340 0.001 0.000 0.207 324 L C 0.956 177.746 176.870 -0.134 0.000 1.078 324 L CA 1.660 56.496 54.840 -0.006 0.000 0.749 324 L CB -0.675 41.438 42.059 0.089 0.000 0.901 324 L HN 0.690 nan 8.230 nan 0.000 0.433 325 H N -0.103 119.101 119.070 0.223 0.000 2.511 325 H HA 0.215 4.772 4.556 0.001 0.000 0.346 325 H C 0.414 175.811 175.328 0.114 0.000 1.128 325 H CA -0.257 55.937 56.048 0.244 0.000 1.342 325 H CB 1.289 31.226 29.762 0.291 0.000 1.470 325 H HN -0.097 nan 8.280 nan 0.000 0.546 326 K N 1.717 122.250 120.400 0.221 0.000 2.397 326 K HA 0.169 4.489 4.320 0.001 0.000 0.202 326 K C 0.121 176.800 176.600 0.131 0.000 1.022 326 K CA -0.061 56.301 56.287 0.125 0.000 1.141 326 K CB 0.276 32.811 32.500 0.058 0.000 0.857 326 K HN 0.507 nan 8.250 nan 0.000 0.514 327 N N -0.905 117.890 118.700 0.158 0.000 3.106 327 N HA 0.142 4.883 4.740 0.001 0.000 0.253 327 N C -1.214 174.328 175.510 0.053 0.000 1.506 327 N CA -0.441 52.669 53.050 0.100 0.000 0.876 327 N CB 1.372 39.912 38.487 0.088 0.000 1.452 327 N HN -0.288 nan 8.380 nan 0.000 0.542 328 S N 0.159 115.869 115.700 0.016 0.000 2.563 328 S HA 0.090 4.561 4.470 0.001 0.000 0.294 328 S C 0.001 174.495 174.600 -0.176 0.000 1.279 328 S CA -0.233 57.912 58.200 -0.092 0.000 1.069 328 S CB 0.067 63.182 63.200 -0.142 0.000 0.828 328 S HN 0.240 nan 8.310 nan 0.000 0.497 329 V N 4.649 124.429 119.914 -0.223 0.000 2.408 329 V HA 0.154 4.275 4.120 0.001 0.000 0.267 329 V C 1.181 177.156 176.094 -0.198 0.000 1.047 329 V CA 0.065 62.211 62.300 -0.256 0.000 0.937 329 V CB 1.035 32.735 31.823 -0.205 0.000 0.999 329 V HN 1.079 nan 8.190 nan 0.000 0.472 330 S N 3.071 118.682 115.700 -0.148 0.000 2.492 330 S HA 0.176 4.647 4.470 0.001 0.000 0.218 330 S C 0.452 175.042 174.600 -0.017 0.000 1.016 330 S CA -0.101 58.036 58.200 -0.105 0.000 0.916 330 S CB 0.277 63.425 63.200 -0.086 0.000 0.791 330 S HN 0.709 nan 8.310 nan 0.000 0.513 331 Q N -0.180 119.646 119.800 0.044 0.000 2.421 331 Q HA 0.754 5.094 4.340 0.001 0.000 0.280 331 Q C -2.006 174.127 176.000 0.222 0.000 1.085 331 Q CA -0.887 55.007 55.803 0.151 0.000 0.807 331 Q CB 2.226 31.120 28.738 0.260 0.000 1.405 331 Q HN 0.481 nan 8.270 nan 0.000 0.419 332 I N 1.665 122.379 120.570 0.241 0.000 2.752 332 I HA 0.601 4.772 4.170 0.001 0.000 0.295 332 I C -1.649 174.639 176.117 0.286 0.000 1.219 332 I CA -0.266 61.192 61.300 0.264 0.000 1.030 332 I CB 2.170 40.230 38.000 0.100 0.000 1.259 332 I HN 0.813 nan 8.210 nan 0.000 0.423 333 S N 5.525 121.443 115.700 0.364 0.000 2.556 333 S HA 0.646 5.117 4.470 0.001 0.000 0.271 333 S C -1.189 173.579 174.600 0.279 0.000 1.135 333 S CA -0.767 57.615 58.200 0.304 0.000 0.858 333 S CB 1.759 65.177 63.200 0.364 0.000 1.114 333 S HN 0.391 nan 8.310 nan 0.000 0.468 334 V N 3.419 123.455 119.914 0.204 0.000 2.530 334 V HA 0.250 4.370 4.120 0.001 0.000 0.282 334 V C 1.048 177.194 176.094 0.087 0.000 1.048 334 V CA -0.331 62.076 62.300 0.179 0.000 0.997 334 V CB 0.678 32.589 31.823 0.147 0.000 0.987 334 V HN 0.939 nan 8.190 nan 0.000 0.477 335 L N 3.208 124.450 121.223 0.031 0.000 2.253 335 L HA 0.173 4.514 4.340 0.001 0.000 0.205 335 L C 0.768 177.577 176.870 -0.101 0.000 1.078 335 L CA 0.848 55.591 54.840 -0.161 0.000 0.805 335 L CB 0.616 42.509 42.059 -0.277 0.000 0.963 335 L HN 0.904 nan 8.230 nan 0.000 0.459 336 S N -2.792 112.895 115.700 -0.021 0.000 2.543 336 S HA 0.591 5.062 4.470 0.001 0.000 0.274 336 S C 0.018 174.641 174.600 0.037 0.000 1.149 336 S CA -0.096 58.102 58.200 -0.003 0.000 0.866 336 S CB 1.813 64.997 63.200 -0.027 0.000 1.111 336 S HN 0.308 nan 8.310 nan 0.000 0.457 337 G N 0.458 109.282 108.800 0.041 0.000 2.231 337 G HA2 0.367 4.327 3.960 0.001 0.000 0.206 337 G HA3 0.367 4.327 3.960 0.001 0.000 0.206 337 G C 1.489 176.428 174.900 0.064 0.000 0.996 337 G CA 0.625 45.758 45.100 0.055 0.000 0.645 337 G HN 2.670 nan 8.290 nan 0.000 0.498 338 G N -0.003 108.838 108.800 0.068 0.000 2.752 338 G HA2 -0.141 3.820 3.960 0.001 0.000 0.234 338 G HA3 -0.141 3.820 3.960 0.001 0.000 0.234 338 G C 0.354 175.312 174.900 0.097 0.000 1.367 338 G CA 0.581 45.726 45.100 0.076 0.000 0.879 338 G HN 1.022 nan 8.290 nan 0.000 0.563 339 K N 0.340 120.800 120.400 0.099 0.000 2.437 339 K HA 0.430 4.751 4.320 0.001 0.000 0.198 339 K C 2.023 178.689 176.600 0.110 0.000 1.024 339 K CA 0.711 57.074 56.287 0.128 0.000 1.148 339 K CB 0.418 33.003 32.500 0.142 0.000 0.860 339 K HN 0.647 nan 8.250 nan 0.000 0.515 340 A N 0.942 123.810 122.820 0.080 0.000 2.108 340 A HA 0.092 4.412 4.320 0.001 0.000 0.206 340 A C 1.095 178.723 177.584 0.073 0.000 1.212 340 A CA 0.605 52.681 52.037 0.066 0.000 0.843 340 A CB 0.424 19.449 19.000 0.041 0.000 0.902 340 A HN 0.053 nan 8.150 nan 0.000 0.477 341 K N -0.167 120.278 120.400 0.075 0.000 3.481 341 K HA 0.163 4.484 4.320 0.001 0.000 0.166 341 K C -0.800 175.848 176.600 0.080 0.000 1.032 341 K CA -0.411 55.919 56.287 0.072 0.000 0.776 341 K CB -0.667 31.866 32.500 0.054 0.000 0.797 341 K HN 0.287 nan 8.250 nan 0.000 0.516 342 C N 1.292 120.653 119.300 0.102 0.000 2.563 342 C HA 0.233 4.694 4.460 0.001 0.000 0.411 342 C C 1.699 176.763 174.990 0.124 0.000 1.386 342 C CA 1.064 60.156 59.018 0.123 0.000 1.703 342 C CB -0.335 27.503 27.740 0.164 0.000 2.596 342 C HN 0.819 nan 8.230 nan 0.000 0.605 343 S N 3.355 119.119 115.700 0.107 0.000 2.575 343 S HA 0.263 4.734 4.470 0.001 0.000 0.230 343 S C 0.196 174.846 174.600 0.085 0.000 1.062 343 S CA -0.105 58.145 58.200 0.084 0.000 0.913 343 S CB 0.018 63.245 63.200 0.045 0.000 0.837 343 S HN 0.918 nan 8.310 nan 0.000 0.487 344 Q N 0.155 120.011 119.800 0.093 0.000 2.379 344 Q HA 0.615 4.956 4.340 0.001 0.000 0.278 344 Q C -1.878 174.218 176.000 0.160 0.000 1.068 344 Q CA -0.840 54.990 55.803 0.046 0.000 0.816 344 Q CB 2.657 31.369 28.738 -0.043 0.000 1.387 344 Q HN 0.525 nan 8.270 nan 0.000 0.413 345 F N -1.573 118.451 119.950 0.123 0.000 2.626 345 F HA 0.787 5.314 4.527 0.001 0.000 0.311 345 F C -1.231 174.721 175.800 0.253 0.000 1.088 345 F CA -1.205 56.879 58.000 0.141 0.000 0.949 345 F CB 0.916 39.994 39.000 0.130 0.000 1.322 345 F HN 0.595 nan 8.300 nan 0.000 0.461 346 C N 1.899 121.500 119.300 0.501 0.000 2.454 346 C HA 0.945 5.405 4.460 0.001 0.000 0.336 346 C C -0.475 174.843 174.990 0.547 0.000 1.189 346 C CA 0.329 59.622 59.018 0.458 0.000 1.877 346 C CB 1.235 29.212 27.740 0.394 0.000 2.348 346 C HN 1.138 nan 8.230 nan 0.000 0.508 347 T N 1.251 116.099 114.554 0.491 0.000 2.991 347 T HA 0.669 5.020 4.350 0.001 0.000 0.303 347 T C -0.650 174.203 174.700 0.255 0.000 1.015 347 T CA -0.368 61.985 62.100 0.421 0.000 1.007 347 T CB 1.255 70.487 68.868 0.606 0.000 1.034 347 T HN 0.974 nan 8.240 nan 0.000 0.446 348 T N 0.065 114.654 114.554 0.060 0.000 2.893 348 T HA 0.905 5.256 4.350 0.001 0.000 0.291 348 T C 0.183 174.821 174.700 -0.103 0.000 1.028 348 T CA -0.493 61.593 62.100 -0.022 0.000 0.995 348 T CB 1.809 70.619 68.868 -0.097 0.000 1.051 348 T HN 1.210 nan 8.240 nan 0.000 0.470 349 G N 0.785 109.502 108.800 -0.139 0.000 2.827 349 G HA2 0.505 4.465 3.960 0.001 0.000 0.296 349 G HA3 0.505 4.465 3.960 0.001 0.000 0.296 349 G C 0.170 175.043 174.900 -0.046 0.000 1.362 349 G CA -1.099 43.906 45.100 -0.158 0.000 0.809 349 G HN 0.723 nan 8.290 nan 0.000 0.522 350 M N 1.295 120.874 119.600 -0.036 0.000 2.740 350 M HA 0.096 4.576 4.480 0.001 0.000 0.230 350 M C 1.187 177.517 176.300 0.052 0.000 1.100 350 M CA 0.656 55.961 55.300 0.008 0.000 1.047 350 M CB 0.018 32.623 32.600 0.008 0.000 1.652 350 M HN 0.606 nan 8.290 nan 0.000 0.528 351 D N -1.244 119.213 120.400 0.095 0.000 2.398 351 D HA 0.110 4.750 4.640 0.001 0.000 0.210 351 D C 1.203 177.595 176.300 0.153 0.000 1.094 351 D CA 0.655 54.745 54.000 0.151 0.000 0.839 351 D CB 0.006 40.956 40.800 0.249 0.000 0.963 351 D HN 0.356 nan 8.370 nan 0.000 0.506 352 G N -0.013 108.850 108.800 0.104 0.000 2.155 352 G HA2 -0.165 3.796 3.960 0.001 0.000 0.257 352 G HA3 -0.165 3.796 3.960 0.001 0.000 0.257 352 G C 0.564 175.500 174.900 0.061 0.000 0.983 352 G CA 0.150 45.294 45.100 0.073 0.000 0.676 352 G HN 0.796 nan 8.290 nan 0.000 0.528 353 G N -1.034 107.828 108.800 0.105 0.000 2.410 353 G HA2 0.707 4.668 3.960 0.001 0.000 0.330 353 G HA3 0.707 4.668 3.960 0.001 0.000 0.330 353 G C -0.318 174.560 174.900 -0.037 0.000 1.142 353 G CA -0.251 44.733 45.100 -0.194 0.000 0.902 353 G HN 0.509 nan 8.290 nan 0.000 0.491 354 M N 1.125 120.563 119.600 -0.270 0.000 2.464 354 M HA 0.599 5.080 4.480 0.001 0.000 0.308 354 M C -1.143 175.081 176.300 -0.126 0.000 1.127 354 M CA -0.514 54.771 55.300 -0.025 0.000 0.913 354 M CB 1.990 34.624 32.600 0.055 0.000 1.689 354 M HN 0.381 nan 8.290 nan 0.000 0.445 355 S N 4.852 120.616 115.700 0.106 0.000 2.526 355 S HA 0.712 5.182 4.470 0.001 0.000 0.293 355 S C -0.611 173.968 174.600 -0.036 0.000 1.092 355 S CA -0.675 57.508 58.200 -0.028 0.000 0.980 355 S CB 1.823 65.100 63.200 0.129 0.000 1.048 355 S HN 0.695 nan 8.310 nan 0.000 0.483 356 I N 2.310 122.694 120.570 -0.311 0.000 2.378 356 I HA 0.415 4.586 4.170 0.001 0.000 0.291 356 I C -1.389 174.365 176.117 -0.604 0.000 0.992 356 I CA -0.504 60.641 61.300 -0.259 0.000 1.154 356 I CB 1.274 39.201 38.000 -0.122 0.000 1.315 356 I HN 0.593 nan 8.210 nan 0.000 0.448 357 W N 4.832 125.866 121.300 -0.444 0.000 2.587 357 W HA 0.340 5.001 4.660 0.001 0.000 0.324 357 W C -0.160 176.066 176.519 -0.488 0.000 1.040 357 W CA -0.577 56.408 57.345 -0.600 0.000 1.222 357 W CB 1.048 29.751 29.460 -1.262 0.000 1.381 357 W HN 0.292 nan 8.180 nan 0.000 0.483 358 D N 2.522 122.872 120.400 -0.084 0.000 2.443 358 D HA 0.123 4.764 4.640 0.001 0.000 0.221 358 D C 1.087 177.411 176.300 0.040 0.000 1.097 358 D CA -0.036 53.943 54.000 -0.035 0.000 0.865 358 D CB 1.808 42.588 40.800 -0.035 0.000 1.034 358 D HN 0.226 nan 8.370 nan 0.000 0.511 359 V N 5.273 125.237 119.914 0.084 0.000 2.363 359 V HA -0.320 3.801 4.120 0.001 0.000 0.254 359 V C 2.574 178.727 176.094 0.099 0.000 1.074 359 V CA 2.483 64.875 62.300 0.153 0.000 1.069 359 V CB -0.645 31.285 31.823 0.179 0.000 0.659 359 V HN 0.625 nan 8.190 nan 0.000 0.455 360 R N 0.010 120.548 120.500 0.064 0.000 2.075 360 R HA -0.053 4.288 4.340 0.001 0.000 0.226 360 R C 2.208 178.531 176.300 0.037 0.000 1.114 360 R CA 1.659 57.785 56.100 0.045 0.000 0.972 360 R CB -0.684 29.634 30.300 0.030 0.000 0.869 360 R HN 0.386 nan 8.270 nan 0.000 0.437 361 S N 1.099 116.818 115.700 0.032 0.000 2.469 361 S HA 0.026 4.496 4.470 0.001 0.000 0.238 361 S C 1.749 176.376 174.600 0.044 0.000 0.998 361 S CA 0.928 59.143 58.200 0.024 0.000 0.957 361 S CB -0.123 63.080 63.200 0.005 0.000 0.764 361 S HN 0.295 nan 8.310 nan 0.000 0.514 362 L N 0.608 121.874 121.223 0.071 0.000 2.202 362 L HA 0.079 4.420 4.340 0.001 0.000 0.205 362 L C 2.300 179.202 176.870 0.053 0.000 1.083 362 L CA 0.798 55.691 54.840 0.088 0.000 0.790 362 L CB -0.434 41.707 42.059 0.137 0.000 0.942 362 L HN 0.244 nan 8.230 nan 0.000 0.452 363 E N 0.004 120.231 120.200 0.046 0.000 2.204 363 E HA -0.137 4.214 4.350 0.001 0.000 0.195 363 E C 2.175 178.785 176.600 0.018 0.000 0.990 363 E CA 1.213 57.629 56.400 0.027 0.000 0.821 363 E CB 0.087 29.804 29.700 0.028 0.000 0.750 363 E HN 0.384 nan 8.360 nan 0.000 0.477 364 S N 0.876 116.588 115.700 0.019 0.000 2.325 364 S HA -0.050 4.421 4.470 0.001 0.000 0.214 364 S C 2.177 176.784 174.600 0.011 0.000 1.031 364 S CA 0.698 58.905 58.200 0.012 0.000 0.972 364 S CB -0.256 62.950 63.200 0.010 0.000 0.908 364 S HN 0.362 nan 8.310 nan 0.000 0.453 365 A N 0.330 123.159 122.820 0.016 0.000 2.204 365 A HA -0.017 4.303 4.320 0.001 0.000 0.220 365 A C 0.372 177.962 177.584 0.010 0.000 1.165 365 A CA 1.186 53.232 52.037 0.014 0.000 0.671 365 A CB -0.455 18.559 19.000 0.024 0.000 0.792 365 A HN 0.373 nan 8.150 nan 0.000 0.473 366 L N -0.110 121.118 121.223 0.008 0.000 2.485 366 L HA 0.243 4.584 4.340 0.001 0.000 0.260 366 L C 0.978 177.845 176.870 -0.005 0.000 0.998 366 L CA -0.425 54.414 54.840 -0.002 0.000 0.883 366 L CB 1.715 43.769 42.059 -0.008 0.000 1.196 366 L HN 0.195 nan 8.230 nan 0.000 0.443 367 K N 0.721 121.117 120.400 -0.005 0.000 2.574 367 K HA -0.090 4.231 4.320 0.001 0.000 0.193 367 K C 0.327 176.921 176.600 -0.010 0.000 1.035 367 K CA 1.440 57.724 56.287 -0.005 0.000 0.982 367 K CB -0.116 32.381 32.500 -0.004 0.000 0.795 367 K HN 0.692 nan 8.250 nan 0.000 0.491 368 D N -0.626 119.765 120.400 -0.016 0.000 2.423 368 D HA 0.044 4.685 4.640 0.001 0.000 0.208 368 D C 0.576 176.857 176.300 -0.032 0.000 1.068 368 D CA -0.605 53.382 54.000 -0.021 0.000 0.860 368 D CB -0.158 40.629 40.800 -0.023 0.000 0.992 368 D HN -0.012 nan 8.370 nan 0.000 0.504 369 L N 0.951 122.153 121.223 -0.035 0.000 2.536 369 L HA 0.057 4.398 4.340 0.001 0.000 0.294 369 L C 0.949 177.796 176.870 -0.038 0.000 1.257 369 L CA 0.719 55.531 54.840 -0.048 0.000 0.850 369 L CB 0.473 42.512 42.059 -0.034 0.000 1.105 369 L HN -0.083 nan 8.230 nan 0.000 0.517 370 K N 3.274 123.643 120.400 -0.050 0.000 2.878 370 K HA 0.566 4.887 4.320 0.001 0.000 0.204 370 K C -0.464 176.126 176.600 -0.016 0.000 1.093 370 K CA -0.184 56.084 56.287 -0.033 0.000 1.250 370 K CB 0.031 32.506 32.500 -0.043 0.000 1.692 370 K HN 0.474 nan 8.250 nan 0.000 0.470 371 I N 0.879 121.440 120.570 -0.015 0.000 6.833 371 I HA -0.260 3.911 4.170 0.001 0.000 0.126 371 I C -1.150 174.982 176.117 0.024 0.000 1.831 371 I CA -0.337 60.967 61.300 0.008 0.000 2.037 371 I CB -0.859 37.153 38.000 0.021 0.000 3.551 371 I HN 0.292 nan 8.210 nan 0.000 0.169 372 V N 0.000 119.937 119.914 0.038 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.333 62.300 0.054 0.000 1.235 372 V CB 0.000 31.855 31.823 0.053 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556