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 2p9s_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 0.000 177.452 177.584 -0.221 0.000 1.274 2 A CA 0.000 51.882 52.037 -0.258 0.000 0.836 2 A CB 0.000 18.889 19.000 -0.185 0.000 0.831 3 Y N 2.113 122.270 120.300 -0.238 0.000 2.429 3 Y HA 0.781 5.331 4.550 0.001 0.000 0.342 3 Y C -0.411 175.447 175.900 -0.069 0.000 1.004 3 Y CA -0.437 57.541 58.100 -0.203 0.000 1.075 3 Y CB 1.668 39.980 38.460 -0.247 0.000 1.214 3 Y HN 0.923 nan 8.280 nan 0.000 0.455 4 H N 2.217 120.981 119.070 -0.510 0.000 2.865 4 H HA 0.452 5.009 4.556 0.001 0.000 0.362 4 H C -1.566 173.335 175.328 -0.712 0.000 1.114 4 H CA -0.590 55.197 56.048 -0.434 0.000 1.208 4 H CB 1.857 31.324 29.762 -0.492 0.000 1.727 4 H HN 0.523 nan 8.280 nan 0.000 0.534 5 S N 4.799 119.908 115.700 -0.985 0.000 2.422 5 S HA 0.238 4.709 4.470 0.002 0.000 0.308 5 S C 0.163 174.244 174.600 -0.864 0.000 1.097 5 S CA -0.557 57.264 58.200 -0.633 0.000 1.099 5 S CB -0.088 63.030 63.200 -0.136 0.000 0.976 5 S HN 0.593 nan 8.310 nan 0.000 0.471 6 F N 4.643 124.284 119.950 -0.516 0.000 2.473 6 F HA 0.347 4.875 4.527 0.001 0.000 0.294 6 F C 0.783 176.470 175.800 -0.189 0.000 1.103 6 F CA 0.178 57.937 58.000 -0.402 0.000 1.442 6 F CB 0.246 38.957 39.000 -0.483 0.000 1.097 6 F HN 0.601 nan 8.300 nan 0.000 0.547 7 L N -4.174 117.067 121.223 0.031 0.000 3.041 7 L HA 0.414 4.755 4.340 0.002 0.000 0.278 7 L C 0.198 177.090 176.870 0.037 0.000 1.051 7 L CA -0.935 53.931 54.840 0.044 0.000 0.957 7 L CB 1.562 43.663 42.059 0.071 0.000 1.538 7 L HN -0.307 nan 8.230 nan 0.000 0.393 8 V N -3.716 116.222 119.914 0.041 0.000 3.660 8 V HA 0.377 4.498 4.120 0.002 0.000 0.276 8 V C 0.716 176.838 176.094 0.047 0.000 1.317 8 V CA 0.178 62.506 62.300 0.048 0.000 1.097 8 V CB -0.336 31.511 31.823 0.040 0.000 0.863 8 V HN 0.692 nan 8.190 nan 0.000 0.438 9 E N 1.482 121.705 120.200 0.038 0.000 2.280 9 E HA 0.394 4.745 4.350 0.002 0.000 0.264 9 E C -2.516 174.100 176.600 0.026 0.000 1.064 9 E CA -2.071 54.346 56.400 0.029 0.000 0.900 9 E CB 0.879 30.591 29.700 0.019 0.000 1.123 9 E HN 0.232 nan 8.360 nan 0.000 0.418 10 P HA 0.042 nan 4.420 nan 0.000 0.270 10 P C -0.418 176.875 177.300 -0.011 0.000 1.227 10 P CA 0.443 63.548 63.100 0.009 0.000 0.788 10 P CB 0.427 32.128 31.700 0.001 0.000 0.926 11 I N 1.389 121.949 120.570 -0.017 0.000 2.371 11 I HA 0.071 4.242 4.170 0.002 0.000 0.282 11 I C 1.082 177.177 176.117 -0.038 0.000 1.031 11 I CA -0.012 61.261 61.300 -0.045 0.000 1.180 11 I CB 0.884 38.858 38.000 -0.043 0.000 1.336 11 I HN 0.305 nan 8.210 nan 0.000 0.467 12 S N 3.956 119.622 115.700 -0.057 0.000 2.370 12 S HA -0.122 4.349 4.470 0.002 0.000 0.226 12 S C 0.597 175.165 174.600 -0.054 0.000 1.033 12 S CA 0.685 58.851 58.200 -0.057 0.000 1.011 12 S CB -0.272 62.883 63.200 -0.075 0.000 0.852 12 S HN 0.837 nan 8.310 nan 0.000 0.457 13 C N 0.192 119.455 119.300 -0.062 0.000 3.292 13 C HA 0.755 5.216 4.460 0.002 0.000 0.338 13 C C -0.813 174.150 174.990 -0.045 0.000 1.323 13 C CA -1.248 57.731 59.018 -0.065 0.000 1.232 13 C CB 1.194 28.874 27.740 -0.099 0.000 1.517 13 C HN 0.666 nan 8.230 nan 0.000 0.470 14 H N 0.529 119.573 119.070 -0.043 0.000 2.977 14 H HA 0.891 5.448 4.556 0.001 0.000 0.350 14 H C -1.100 174.252 175.328 0.039 0.000 1.238 14 H CA -0.243 55.761 56.048 -0.074 0.000 1.124 14 H CB 1.686 31.384 29.762 -0.107 0.000 1.866 14 H HN 1.840 nan 8.280 nan 0.000 0.550 15 A N 0.937 123.862 122.820 0.176 0.000 2.555 15 A HA 0.466 4.787 4.320 0.002 0.000 0.297 15 A C -2.348 175.458 177.584 0.370 0.000 1.060 15 A CA -0.786 51.450 52.037 0.331 0.000 0.710 15 A CB 1.013 20.201 19.000 0.313 0.000 1.282 15 A HN 0.548 nan 8.150 nan 0.000 0.399 16 W N 2.150 123.615 121.300 0.275 0.000 2.570 16 W HA 0.537 5.198 4.660 0.002 0.000 0.337 16 W C 0.591 176.840 176.519 -0.449 0.000 1.067 16 W CA -0.221 57.126 57.345 0.003 0.000 1.229 16 W CB 1.256 30.741 29.460 0.041 0.000 1.355 16 W HN 0.879 nan 8.180 nan 0.000 0.555 17 N N 1.264 119.434 118.700 -0.884 0.000 2.294 17 N HA 0.044 4.785 4.740 0.002 0.000 0.248 17 N C 0.950 176.177 175.510 -0.471 0.000 1.300 17 N CA -0.198 51.969 53.050 -1.470 0.000 0.925 17 N CB 0.360 38.035 38.487 -1.354 0.000 1.188 17 N HN 0.571 nan 8.380 nan 0.000 0.512 18 K N -1.245 118.957 120.400 -0.329 0.000 2.032 18 K HA -0.241 4.080 4.320 0.002 0.000 0.209 18 K C 1.463 178.031 176.600 -0.054 0.000 1.048 18 K CA 2.247 58.470 56.287 -0.107 0.000 0.927 18 K CB -0.850 31.624 32.500 -0.042 0.000 0.712 18 K HN 0.724 nan 8.250 nan 0.000 0.441 19 D N 0.144 120.517 120.400 -0.044 0.000 2.349 19 D HA 0.011 4.652 4.640 0.002 0.000 0.224 19 D C 0.153 176.461 176.300 0.013 0.000 1.029 19 D CA 0.235 54.231 54.000 -0.007 0.000 0.879 19 D CB -0.154 40.653 40.800 0.011 0.000 0.906 19 D HN 0.237 nan 8.370 nan 0.000 0.528 20 R N -1.121 119.403 120.500 0.040 0.000 3.656 20 R HA -0.128 4.213 4.340 0.002 0.000 0.297 20 R C 1.240 177.724 176.300 0.307 0.000 1.166 20 R CA 1.001 57.196 56.100 0.158 0.000 0.799 20 R CB -3.178 27.067 30.300 -0.092 0.000 1.285 20 R HN 0.505 nan 8.270 nan 0.000 0.477 21 T N 0.162 114.848 114.554 0.220 0.000 2.976 21 T HA 0.042 4.393 4.350 0.002 0.000 0.257 21 T C 0.713 175.596 174.700 0.305 0.000 1.051 21 T CA 1.095 63.322 62.100 0.212 0.000 1.141 21 T CB 0.271 69.210 68.868 0.118 0.000 0.881 21 T HN 0.363 nan 8.240 nan 0.000 0.461 22 Q N 0.099 120.050 119.800 0.251 0.000 2.413 22 Q HA 0.691 5.032 4.340 0.002 0.000 0.276 22 Q C -1.264 174.747 176.000 0.018 0.000 1.099 22 Q CA -0.695 55.250 55.803 0.236 0.000 0.814 22 Q CB 3.004 31.909 28.738 0.278 0.000 1.379 22 Q HN 0.271 nan 8.270 nan 0.000 0.436 23 I N 0.209 120.694 120.570 -0.141 0.000 2.582 23 I HA 0.709 4.880 4.170 0.002 0.000 0.292 23 I C -1.576 174.419 176.117 -0.205 0.000 1.066 23 I CA -0.813 60.124 61.300 -0.604 0.000 1.053 23 I CB 1.751 38.780 38.000 -1.617 0.000 1.241 23 I HN 0.794 nan 8.210 nan 0.000 0.421 24 A N 8.498 131.272 122.820 -0.077 0.000 2.288 24 A HA 0.782 5.103 4.320 0.002 0.000 0.320 24 A C -0.696 176.768 177.584 -0.200 0.000 1.217 24 A CA -0.575 51.401 52.037 -0.102 0.000 0.840 24 A CB 0.649 19.572 19.000 -0.128 0.000 1.179 24 A HN 0.728 nan 8.150 nan 0.000 0.504 25 I N -0.848 119.569 120.570 -0.256 0.000 3.042 25 I HA 0.739 4.910 4.170 0.002 0.000 0.310 25 I C -0.679 175.281 176.117 -0.261 0.000 1.117 25 I CA -0.979 60.157 61.300 -0.273 0.000 1.003 25 I CB 2.032 39.758 38.000 -0.457 0.000 1.228 25 I HN 0.508 nan 8.210 nan 0.000 0.443 26 C N 5.440 124.605 119.300 -0.225 0.000 2.291 26 C HA 0.577 5.038 4.460 0.002 0.000 0.322 26 C C -2.202 172.676 174.990 -0.187 0.000 1.205 26 C CA -1.722 57.155 59.018 -0.235 0.000 1.495 26 C CB 0.712 28.342 27.740 -0.185 0.000 2.127 26 C HN 0.667 nan 8.230 nan 0.000 0.452 27 P HA 0.155 nan 4.420 nan 0.000 0.220 27 P C 0.054 177.311 177.300 -0.071 0.000 1.806 27 P CA 0.540 63.581 63.100 -0.098 0.000 0.976 27 P CB -0.382 31.308 31.700 -0.017 0.000 1.952 28 N N 0.389 119.048 118.700 -0.069 0.000 2.708 28 N HA -0.167 4.574 4.740 0.002 0.000 0.251 28 N C 0.005 175.491 175.510 -0.041 0.000 1.123 28 N CA 0.893 53.917 53.050 -0.043 0.000 0.739 28 N CB -1.189 37.285 38.487 -0.023 0.000 1.113 28 N HN 0.337 nan 8.380 nan 0.000 0.561 29 N N -1.219 117.442 118.700 -0.064 0.000 2.776 29 N HA 0.334 5.075 4.740 0.002 0.000 0.319 29 N C 0.595 176.157 175.510 0.088 0.000 1.316 29 N CA -0.243 52.775 53.050 -0.054 0.000 0.890 29 N CB 0.125 38.540 38.487 -0.121 0.000 1.165 29 N HN 0.143 nan 8.380 nan 0.000 0.596 30 H N -0.523 118.513 119.070 -0.056 0.000 2.652 30 H HA 0.363 4.920 4.556 0.001 0.000 0.274 30 H C -0.416 174.902 175.328 -0.017 0.000 1.021 30 H CA 0.049 56.091 56.048 -0.010 0.000 1.187 30 H CB 0.416 30.197 29.762 0.033 0.000 1.505 30 H HN 0.433 nan 8.280 nan 0.000 0.530 31 E N -0.081 120.117 120.200 -0.005 0.000 2.249 31 E HA 0.565 4.916 4.350 0.002 0.000 0.263 31 E C -0.765 175.638 176.600 -0.328 0.000 0.950 31 E CA -1.089 55.228 56.400 -0.138 0.000 0.827 31 E CB 3.032 32.645 29.700 -0.146 0.000 1.220 31 E HN -0.199 nan 8.360 nan 0.000 0.411 32 V N 2.198 121.887 119.914 -0.374 0.000 2.483 32 V HA 0.209 4.330 4.120 0.002 0.000 0.297 32 V C -1.082 174.823 176.094 -0.315 0.000 1.027 32 V CA -0.830 61.217 62.300 -0.421 0.000 0.855 32 V CB 1.221 32.749 31.823 -0.491 0.000 0.995 32 V HN 0.577 nan 8.190 nan 0.000 0.424 33 H N 4.903 123.870 119.070 -0.171 0.000 2.476 33 H HA 0.571 5.128 4.556 0.002 0.000 0.328 33 H C -0.311 174.968 175.328 -0.082 0.000 1.073 33 H CA -0.809 55.173 56.048 -0.110 0.000 1.229 33 H CB 1.745 31.527 29.762 0.033 0.000 1.432 33 H HN 0.472 nan 8.280 nan 0.000 0.477 34 I N 4.125 124.713 120.570 0.030 0.000 2.336 34 I HA 0.157 4.328 4.170 0.002 0.000 0.292 34 I C -0.498 175.671 176.117 0.088 0.000 0.991 34 I CA -0.536 60.813 61.300 0.082 0.000 1.227 34 I CB 0.520 38.592 38.000 0.119 0.000 1.366 34 I HN 0.346 nan 8.210 nan 0.000 0.466 35 Y N 4.416 124.740 120.300 0.040 0.000 2.487 35 Y HA 0.530 5.081 4.550 0.002 0.000 0.337 35 Y C 0.118 176.234 175.900 0.359 0.000 1.076 35 Y CA -0.715 57.500 58.100 0.191 0.000 1.115 35 Y CB 1.661 40.225 38.460 0.174 0.000 1.235 35 Y HN 0.475 nan 8.280 nan 0.000 0.468 36 E N 1.529 122.074 120.200 0.576 0.000 2.340 36 E HA 0.331 4.682 4.350 0.002 0.000 0.273 36 E C -1.540 175.207 176.600 0.244 0.000 0.891 36 E CA -0.967 55.679 56.400 0.411 0.000 0.757 36 E CB 1.695 31.534 29.700 0.232 0.000 1.231 36 E HN 0.515 nan 8.360 nan 0.000 0.439 37 K N 1.173 121.516 120.400 -0.095 0.000 2.205 37 K HA 0.284 4.605 4.320 0.002 0.000 0.279 37 K C -1.011 175.459 176.600 -0.218 0.000 1.027 37 K CA -0.164 55.849 56.287 -0.456 0.000 0.932 37 K CB 1.491 33.538 32.500 -0.756 0.000 1.032 37 K HN 0.252 nan 8.250 nan 0.000 0.466 38 S N 2.325 117.899 115.700 -0.211 0.000 2.733 38 S HA 0.502 4.973 4.470 0.002 0.000 0.307 38 S C 0.199 174.714 174.600 -0.143 0.000 1.127 38 S CA 0.322 58.450 58.200 -0.120 0.000 1.097 38 S CB 0.570 63.734 63.200 -0.061 0.000 1.003 38 S HN 0.982 nan 8.310 nan 0.000 0.477 39 G N 5.521 114.244 108.800 -0.129 0.000 2.561 39 G HA2 -0.306 3.655 3.960 0.002 0.000 0.289 39 G HA3 -0.306 3.655 3.960 0.002 0.000 0.289 39 G C 0.137 174.930 174.900 -0.177 0.000 1.169 39 G CA 0.603 45.632 45.100 -0.119 0.000 0.980 39 G HN 0.699 nan 8.290 nan 0.000 0.550 40 N N 1.406 120.007 118.700 -0.164 0.000 2.321 40 N HA 0.323 5.064 4.740 0.002 0.000 0.242 40 N C -0.030 175.328 175.510 -0.252 0.000 1.141 40 N CA 0.151 53.077 53.050 -0.207 0.000 0.864 40 N CB 0.652 39.061 38.487 -0.129 0.000 1.100 40 N HN 0.295 nan 8.380 nan 0.000 0.510 41 K N -0.515 119.723 120.400 -0.271 0.000 2.295 41 K HA 0.406 4.727 4.320 0.002 0.000 0.239 41 K C -0.955 175.446 176.600 -0.332 0.000 0.991 41 K CA -0.483 55.676 56.287 -0.213 0.000 0.845 41 K CB 1.365 33.827 32.500 -0.063 0.000 1.197 41 K HN 0.028 nan 8.250 nan 0.000 0.441 42 W N 0.657 121.912 121.300 -0.076 0.000 2.475 42 W HA 0.420 5.080 4.660 0.001 0.000 0.317 42 W C -0.467 176.167 176.519 0.192 0.000 1.046 42 W CA -0.727 56.649 57.345 0.051 0.000 1.215 42 W CB 1.526 30.963 29.460 -0.039 0.000 1.335 42 W HN -0.019 nan 8.180 nan 0.000 0.471 43 V N 3.397 123.555 119.914 0.407 0.000 2.448 43 V HA 0.239 4.359 4.120 0.002 0.000 0.295 43 V C -0.009 176.130 176.094 0.075 0.000 1.025 43 V CA -1.213 61.211 62.300 0.207 0.000 0.859 43 V CB 1.464 33.339 31.823 0.086 0.000 0.988 43 V HN 0.486 nan 8.190 nan 0.000 0.431 44 Q N 2.486 122.168 119.800 -0.196 0.000 2.286 44 Q HA 0.235 4.576 4.340 0.002 0.000 0.267 44 Q C 0.601 176.422 176.000 -0.298 0.000 1.028 44 Q CA -0.116 55.327 55.803 -0.600 0.000 0.901 44 Q CB 1.403 29.709 28.738 -0.720 0.000 1.183 44 Q HN 0.853 nan 8.270 nan 0.000 0.392 45 V N 0.793 120.559 119.914 -0.245 0.000 3.621 45 V HA 0.329 4.450 4.120 0.002 0.000 0.263 45 V C 0.201 175.990 176.094 -0.507 0.000 1.272 45 V CA 0.141 62.268 62.300 -0.289 0.000 1.080 45 V CB 0.197 31.909 31.823 -0.185 0.000 0.816 45 V HN 0.693 nan 8.190 nan 0.000 0.451 46 H N 0.312 119.352 119.070 -0.051 0.000 3.012 46 H HA 0.685 5.242 4.556 0.001 0.000 0.367 46 H C -1.346 173.940 175.328 -0.071 0.000 1.211 46 H CA -0.473 55.571 56.048 -0.007 0.000 1.139 46 H CB 2.349 32.163 29.762 0.087 0.000 1.838 46 H HN 0.390 nan 8.280 nan 0.000 0.550 47 E N 1.947 122.221 120.200 0.124 0.000 2.241 47 E HA 0.254 4.605 4.350 0.002 0.000 0.263 47 E C -1.013 175.581 176.600 -0.011 0.000 0.882 47 E CA -0.865 55.589 56.400 0.091 0.000 0.769 47 E CB 2.233 31.976 29.700 0.072 0.000 1.185 47 E HN 0.094 nan 8.360 nan 0.000 0.415 48 L N 3.916 125.018 121.223 -0.203 0.000 2.283 48 L HA 0.298 4.639 4.340 0.002 0.000 0.281 48 L C -0.440 176.309 176.870 -0.202 0.000 1.033 48 L CA -0.191 54.369 54.840 -0.467 0.000 0.848 48 L CB 0.557 41.816 42.059 -1.332 0.000 1.226 48 L HN 0.274 nan 8.230 nan 0.000 0.429 49 K N 2.998 123.421 120.400 0.039 0.000 2.404 49 K HA 0.411 4.732 4.320 0.002 0.000 0.257 49 K C 0.143 176.809 176.600 0.111 0.000 1.026 49 K CA -0.198 56.142 56.287 0.087 0.000 0.951 49 K CB 1.946 34.493 32.500 0.079 0.000 1.203 49 K HN 0.338 nan 8.250 nan 0.000 0.446 50 E N 0.280 120.516 120.200 0.060 0.000 2.820 50 E HA 0.050 4.401 4.350 0.002 0.000 0.210 50 E C -0.236 176.232 176.600 -0.219 0.000 1.005 50 E CA 0.165 56.436 56.400 -0.215 0.000 1.678 50 E CB 0.371 29.665 29.700 -0.677 0.000 2.013 50 E HN 0.474 nan 8.360 nan 0.000 1.011 51 H N 0.573 119.629 119.070 -0.024 0.000 2.929 51 H HA 0.045 4.602 4.556 0.002 0.000 0.358 51 H C 0.139 175.458 175.328 -0.014 0.000 1.111 51 H CA 1.102 57.189 56.048 0.064 0.000 1.409 51 H CB 0.815 30.620 29.762 0.071 0.000 1.373 51 H HN 0.095 nan 8.280 nan 0.000 0.610 52 N N 0.277 119.001 118.700 0.040 0.000 2.234 52 N HA 0.151 4.892 4.740 0.002 0.000 0.227 52 N C -0.258 174.900 175.510 -0.586 0.000 1.151 52 N CA -0.013 52.959 53.050 -0.130 0.000 0.865 52 N CB 0.746 39.226 38.487 -0.011 0.000 1.066 52 N HN 0.723 nan 8.380 nan 0.000 0.515 53 G N -0.904 107.448 108.800 -0.747 0.000 2.682 53 G HA2 0.288 4.249 3.960 0.002 0.000 0.290 53 G HA3 0.288 4.249 3.960 0.002 0.000 0.290 53 G C -1.391 173.246 174.900 -0.438 0.000 1.425 53 G CA -0.709 43.931 45.100 -0.765 0.000 0.807 53 G HN 0.164 nan 8.290 nan 0.000 0.482 54 Q N -0.111 119.630 119.800 -0.099 0.000 2.300 54 Q HA 0.261 4.602 4.340 0.002 0.000 0.280 54 Q C 0.155 176.077 176.000 -0.129 0.000 1.033 54 Q CA -0.090 55.723 55.803 0.017 0.000 0.903 54 Q CB 1.506 30.259 28.738 0.025 0.000 1.195 54 Q HN 0.268 nan 8.270 nan 0.000 0.386 55 V N 3.150 122.970 119.914 -0.157 0.000 2.521 55 V HA -0.025 4.096 4.120 0.002 0.000 0.286 55 V C 1.324 177.300 176.094 -0.197 0.000 1.034 55 V CA 0.873 63.003 62.300 -0.283 0.000 1.045 55 V CB 0.885 32.554 31.823 -0.256 0.000 0.974 55 V HN 1.040 nan 8.190 nan 0.000 0.480 56 T N 0.660 115.093 114.554 -0.202 0.000 2.990 56 T HA 0.354 4.705 4.350 0.002 0.000 0.250 56 T C 0.643 175.270 174.700 -0.121 0.000 1.041 56 T CA 0.452 62.470 62.100 -0.137 0.000 1.010 56 T CB 0.551 69.347 68.868 -0.119 0.000 1.003 56 T HN 0.892 nan 8.240 nan 0.000 0.499 57 G N 0.455 109.172 108.800 -0.139 0.000 2.719 57 G HA2 0.585 4.546 3.960 0.002 0.000 0.298 57 G HA3 0.585 4.546 3.960 0.002 0.000 0.298 57 G C -1.857 172.973 174.900 -0.117 0.000 1.411 57 G CA -0.598 44.436 45.100 -0.109 0.000 0.991 57 G HN 0.267 nan 8.290 nan 0.000 0.509 58 V N 1.372 121.230 119.914 -0.093 0.000 2.686 58 V HA 0.665 4.786 4.120 0.002 0.000 0.306 58 V C -1.313 174.786 176.094 0.008 0.000 1.065 58 V CA -0.691 61.560 62.300 -0.082 0.000 0.894 58 V CB 2.166 33.923 31.823 -0.109 0.000 1.004 58 V HN 0.803 nan 8.190 nan 0.000 0.424 59 D N 2.056 122.495 120.400 0.066 0.000 2.857 59 D HA 0.456 5.097 4.640 0.002 0.000 0.227 59 D C -1.855 174.745 176.300 0.500 0.000 1.192 59 D CA -0.301 53.868 54.000 0.282 0.000 0.857 59 D CB 2.266 43.234 40.800 0.279 0.000 1.645 59 D HN 0.477 nan 8.370 nan 0.000 0.482 60 W N 3.706 125.211 121.300 0.342 0.000 2.393 60 W HA 0.658 5.319 4.660 0.002 0.000 0.315 60 W C -0.868 175.688 176.519 0.061 0.000 1.009 60 W CA -1.243 56.233 57.345 0.219 0.000 1.313 60 W CB 0.938 30.485 29.460 0.146 0.000 1.269 60 W HN 0.522 nan 8.180 nan 0.000 0.420 61 A N 8.529 131.328 122.820 -0.036 0.000 2.515 61 A HA 0.244 4.565 4.320 0.002 0.000 0.263 61 A C -1.493 176.123 177.584 0.054 0.000 1.096 61 A CA -0.523 51.301 52.037 -0.355 0.000 0.769 61 A CB 0.168 18.519 19.000 -1.081 0.000 1.040 61 A HN 0.462 nan 8.150 nan 0.000 0.505 62 P HA -0.201 nan 4.420 nan 0.000 0.211 62 P C 0.610 177.940 177.300 0.049 0.000 1.181 62 P CA 1.704 64.834 63.100 0.049 0.000 0.929 62 P CB 0.159 31.881 31.700 0.037 0.000 0.789 63 D N -0.961 119.450 120.400 0.018 0.000 2.103 63 D HA -0.087 4.554 4.640 0.002 0.000 0.199 63 D C 1.968 178.285 176.300 0.028 0.000 0.978 63 D CA 1.672 55.685 54.000 0.022 0.000 0.829 63 D CB -1.013 39.792 40.800 0.007 0.000 0.981 63 D HN 0.246 nan 8.370 nan 0.000 0.464 64 S N 0.235 115.928 115.700 -0.012 0.000 2.561 64 S HA -0.129 4.342 4.470 0.002 0.000 0.225 64 S C 0.894 175.539 174.600 0.076 0.000 0.977 64 S CA 0.182 58.380 58.200 -0.004 0.000 0.926 64 S CB -0.577 62.578 63.200 -0.075 0.000 0.769 64 S HN 0.314 nan 8.310 nan 0.000 0.533 65 N N 1.314 120.113 118.700 0.165 0.000 2.705 65 N HA -0.188 4.553 4.740 0.002 0.000 0.255 65 N C -0.953 174.792 175.510 0.392 0.000 1.008 65 N CA 0.346 53.645 53.050 0.414 0.000 0.742 65 N CB -0.568 38.143 38.487 0.374 0.000 0.906 65 N HN 0.602 nan 8.380 nan 0.000 0.541 66 R N 0.597 121.201 120.500 0.174 0.000 2.637 66 R HA 0.590 4.931 4.340 0.002 0.000 0.291 66 R C -0.050 176.273 176.300 0.039 0.000 0.963 66 R CA -0.633 55.557 56.100 0.151 0.000 0.901 66 R CB 1.404 31.755 30.300 0.085 0.000 1.160 66 R HN 0.166 nan 8.270 nan 0.000 0.457 67 I N 2.287 122.863 120.570 0.011 0.000 2.404 67 I HA 0.330 4.501 4.170 0.002 0.000 0.293 67 I C -0.528 175.723 176.117 0.223 0.000 0.992 67 I CA -0.954 60.262 61.300 -0.140 0.000 1.149 67 I CB 2.056 39.570 38.000 -0.811 0.000 1.315 67 I HN 0.212 nan 8.210 nan 0.000 0.446 68 V N 6.053 126.055 119.914 0.146 0.000 2.555 68 V HA 0.721 4.842 4.120 0.002 0.000 0.302 68 V C -0.302 175.700 176.094 -0.154 0.000 1.038 68 V CA 0.031 62.196 62.300 -0.225 0.000 0.887 68 V CB 2.180 33.339 31.823 -1.108 0.000 0.991 68 V HN 0.909 nan 8.190 nan 0.000 0.434 69 T N 3.101 117.650 114.554 -0.008 0.000 2.909 69 T HA 0.722 5.073 4.350 0.002 0.000 0.299 69 T C -0.548 174.221 174.700 0.114 0.000 1.073 69 T CA -0.522 61.629 62.100 0.086 0.000 0.999 69 T CB 1.174 70.237 68.868 0.324 0.000 1.098 69 T HN 1.328 nan 8.240 nan 0.000 0.477 70 C N 0.163 119.418 119.300 -0.074 0.000 2.712 70 C HA 1.074 5.535 4.460 0.002 0.000 0.308 70 C C 0.511 175.301 174.990 -0.334 0.000 1.201 70 C CA -0.240 58.722 59.018 -0.094 0.000 1.554 70 C CB 0.896 28.585 27.740 -0.085 0.000 2.117 70 C HN 1.429 nan 8.230 nan 0.000 0.480 71 G N 0.469 109.094 108.800 -0.291 0.000 2.798 71 G HA2 0.617 4.578 3.960 0.002 0.000 0.286 71 G HA3 0.617 4.578 3.960 0.002 0.000 0.286 71 G C 0.473 175.287 174.900 -0.144 0.000 1.389 71 G CA 0.223 45.127 45.100 -0.326 0.000 0.894 71 G HN 1.342 nan 8.290 nan 0.000 0.488 72 T N -2.115 112.357 114.554 -0.138 0.000 3.113 72 T HA -0.053 4.298 4.350 0.002 0.000 0.263 72 T C 1.156 175.810 174.700 -0.076 0.000 1.143 72 T CA 1.570 63.611 62.100 -0.098 0.000 1.090 72 T CB -0.134 68.680 68.868 -0.090 0.000 0.922 72 T HN 0.481 nan 8.240 nan 0.000 0.521 73 D N 1.166 121.529 120.400 -0.061 0.000 2.319 73 D HA 0.039 4.680 4.640 0.002 0.000 0.230 73 D C 1.105 177.402 176.300 -0.006 0.000 1.094 73 D CA -0.285 53.699 54.000 -0.028 0.000 0.856 73 D CB -0.416 40.384 40.800 0.001 0.000 0.915 73 D HN 0.550 nan 8.370 nan 0.000 0.517 74 R N -1.983 118.504 120.500 -0.023 0.000 3.749 74 R HA -0.170 4.171 4.340 0.002 0.000 0.476 74 R C -0.072 176.207 176.300 -0.034 0.000 0.814 74 R CA 1.241 57.320 56.100 -0.035 0.000 1.494 74 R CB -1.959 28.318 30.300 -0.039 0.000 2.164 74 R HN 0.216 nan 8.270 nan 0.000 0.473 75 N N 0.594 119.296 118.700 0.003 0.000 2.347 75 N HA 0.629 5.370 4.740 0.002 0.000 0.253 75 N C -0.395 175.100 175.510 -0.026 0.000 1.274 75 N CA 0.477 53.482 53.050 -0.075 0.000 0.941 75 N CB 0.799 39.223 38.487 -0.104 0.000 1.200 75 N HN 0.367 nan 8.380 nan 0.000 0.514 76 A N 0.340 122.998 122.820 -0.270 0.000 2.488 76 A HA 0.597 4.918 4.320 0.002 0.000 0.295 76 A C -1.879 175.383 177.584 -0.537 0.000 1.045 76 A CA -0.552 51.377 52.037 -0.181 0.000 0.703 76 A CB 0.568 19.499 19.000 -0.114 0.000 1.271 76 A HN 0.559 nan 8.150 nan 0.000 0.400 77 Y N 0.637 120.832 120.300 -0.176 0.000 2.446 77 Y HA 0.568 5.119 4.550 0.002 0.000 0.345 77 Y C -0.055 175.573 175.900 -0.453 0.000 0.984 77 Y CA -0.818 57.038 58.100 -0.408 0.000 1.058 77 Y CB 2.592 40.685 38.460 -0.612 0.000 1.220 77 Y HN 0.429 nan 8.280 nan 0.000 0.455 78 V N 2.480 122.156 119.914 -0.397 0.000 2.334 78 V HA 0.229 4.350 4.120 0.002 0.000 0.281 78 V C -1.251 174.739 176.094 -0.173 0.000 1.016 78 V CA -1.081 61.062 62.300 -0.262 0.000 0.832 78 V CB 0.188 31.786 31.823 -0.375 0.000 0.999 78 V HN 0.626 nan 8.190 nan 0.000 0.439 79 W N 2.839 124.165 121.300 0.042 0.000 2.338 79 W HA 0.638 5.298 4.660 0.001 0.000 0.307 79 W C 0.502 177.198 176.519 0.294 0.000 1.167 79 W CA -0.361 57.061 57.345 0.128 0.000 1.208 79 W CB 1.071 30.517 29.460 -0.025 0.000 1.228 79 W HN 0.355 nan 8.180 nan 0.000 0.499 80 T N 4.178 119.005 114.554 0.455 0.000 2.856 80 T HA 0.416 4.767 4.350 0.002 0.000 0.283 80 T C -1.108 173.664 174.700 0.121 0.000 1.008 80 T CA -0.709 61.572 62.100 0.301 0.000 0.997 80 T CB 1.261 70.224 68.868 0.159 0.000 0.992 80 T HN 0.174 nan 8.240 nan 0.000 0.454 81 L N 3.673 124.738 121.223 -0.262 0.000 2.281 81 L HA 0.451 4.792 4.340 0.002 0.000 0.285 81 L C -0.303 176.364 176.870 -0.338 0.000 1.074 81 L CA 0.174 54.573 54.840 -0.735 0.000 0.817 81 L CB 0.045 41.368 42.059 -1.228 0.000 1.168 81 L HN 0.499 nan 8.230 nan 0.000 0.434 82 K N 4.959 125.203 120.400 -0.259 0.000 2.530 82 K HA 0.594 4.915 4.320 0.002 0.000 0.230 82 K C 0.416 176.945 176.600 -0.119 0.000 1.002 82 K CA 0.044 56.253 56.287 -0.131 0.000 1.014 82 K CB 1.009 33.475 32.500 -0.057 0.000 1.286 82 K HN 0.926 nan 8.250 nan 0.000 0.480 83 G N 2.523 111.254 108.800 -0.115 0.000 2.536 83 G HA2 -0.356 3.605 3.960 0.002 0.000 0.277 83 G HA3 -0.356 3.605 3.960 0.002 0.000 0.277 83 G C 0.299 175.146 174.900 -0.088 0.000 1.155 83 G CA -0.289 44.767 45.100 -0.073 0.000 0.960 83 G HN 0.615 nan 8.290 nan 0.000 0.544 84 R N 1.395 121.876 120.500 -0.031 0.000 2.507 84 R HA 0.407 4.748 4.340 0.002 0.000 0.298 84 R C 0.432 176.790 176.300 0.097 0.000 0.999 84 R CA 0.830 56.953 56.100 0.038 0.000 1.082 84 R CB 0.524 30.862 30.300 0.062 0.000 1.246 84 R HN 0.806 nan 8.270 nan 0.000 0.553 85 T N -3.192 111.345 114.554 -0.028 0.000 2.916 85 T HA 0.375 4.726 4.350 0.002 0.000 0.298 85 T C -1.088 173.567 174.700 -0.076 0.000 1.031 85 T CA -0.811 61.311 62.100 0.037 0.000 0.993 85 T CB 1.177 70.104 68.868 0.097 0.000 1.045 85 T HN 0.112 nan 8.240 nan 0.000 0.454 86 W N 2.810 124.114 121.300 0.008 0.000 2.322 86 W HA 0.549 5.210 4.660 0.001 0.000 0.307 86 W C 0.438 177.090 176.519 0.222 0.000 1.220 86 W CA -0.754 56.639 57.345 0.080 0.000 1.210 86 W CB 1.073 30.545 29.460 0.020 0.000 1.223 86 W HN 0.297 nan 8.180 nan 0.000 0.511 87 K N 5.311 125.922 120.400 0.353 0.000 2.206 87 K HA 0.433 4.754 4.320 0.002 0.000 0.264 87 K C -2.467 174.129 176.600 -0.007 0.000 0.967 87 K CA -2.014 54.374 56.287 0.167 0.000 0.844 87 K CB 1.458 34.005 32.500 0.078 0.000 1.099 87 K HN 0.180 nan 8.250 nan 0.000 0.441 88 P HA 0.269 nan 4.420 nan 0.000 0.292 88 P C -0.880 176.212 177.300 -0.346 0.000 1.283 88 P CA -0.487 62.062 63.100 -0.918 0.000 0.835 88 P CB 1.196 31.856 31.700 -1.734 0.000 1.017 89 T N 3.420 117.842 114.554 -0.221 0.000 2.815 89 T HA 0.293 4.644 4.350 0.002 0.000 0.289 89 T C 0.147 174.830 174.700 -0.028 0.000 1.000 89 T CA -0.516 61.585 62.100 0.002 0.000 0.958 89 T CB 0.530 69.493 68.868 0.158 0.000 0.944 89 T HN 0.303 nan 8.240 nan 0.000 0.442 90 L N 4.415 125.637 121.223 -0.001 0.000 2.455 90 L HA 0.395 4.736 4.340 0.002 0.000 0.272 90 L C -0.729 176.014 176.870 -0.211 0.000 1.174 90 L CA -0.049 54.628 54.840 -0.272 0.000 0.869 90 L CB 0.494 42.470 42.059 -0.137 0.000 1.130 90 L HN 0.365 nan 8.230 nan 0.000 0.474 91 V N 6.734 126.436 119.914 -0.353 0.000 2.444 91 V HA 0.325 4.446 4.120 0.002 0.000 0.294 91 V C 0.179 176.155 176.094 -0.197 0.000 1.022 91 V CA -0.505 61.678 62.300 -0.194 0.000 0.850 91 V CB 1.797 33.517 31.823 -0.173 0.000 0.992 91 V HN 0.537 nan 8.190 nan 0.000 0.426 92 I N 5.884 126.361 120.570 -0.156 0.000 2.322 92 I HA 0.181 4.352 4.170 0.002 0.000 0.292 92 I C 1.074 177.116 176.117 -0.125 0.000 1.060 92 I CA -0.025 61.190 61.300 -0.142 0.000 1.309 92 I CB 1.079 39.003 38.000 -0.126 0.000 1.415 92 I HN 0.603 nan 8.210 nan 0.000 0.492 93 L N 5.778 126.952 121.223 -0.083 0.000 2.492 93 L HA 0.129 4.470 4.340 0.002 0.000 0.223 93 L C 0.883 177.795 176.870 0.070 0.000 1.132 93 L CA 0.096 54.923 54.840 -0.021 0.000 0.850 93 L CB -0.502 41.544 42.059 -0.021 0.000 0.966 93 L HN 0.611 nan 8.230 nan 0.000 0.454 94 R N 1.318 121.825 120.500 0.011 0.000 3.205 94 R HA -0.163 4.178 4.340 0.002 0.000 0.249 94 R C -0.575 175.783 176.300 0.098 0.000 0.937 94 R CA 0.593 56.722 56.100 0.048 0.000 0.641 94 R CB -2.058 28.253 30.300 0.017 0.000 1.114 94 R HN 0.533 nan 8.270 nan 0.000 0.451 95 I N -2.491 118.082 120.570 0.004 0.000 2.934 95 I HA 0.450 4.621 4.170 0.002 0.000 0.306 95 I C 0.571 176.660 176.117 -0.047 0.000 1.110 95 I CA -1.122 60.148 61.300 -0.050 0.000 1.019 95 I CB 2.093 40.036 38.000 -0.095 0.000 1.227 95 I HN -0.002 nan 8.210 nan 0.000 0.434 96 N N 2.065 120.731 118.700 -0.057 0.000 2.282 96 N HA 0.283 5.024 4.740 0.002 0.000 0.240 96 N C -0.204 175.273 175.510 -0.055 0.000 1.182 96 N CA -0.486 52.535 53.050 -0.048 0.000 0.874 96 N CB 0.324 38.787 38.487 -0.040 0.000 1.126 96 N HN 0.528 nan 8.380 nan 0.000 0.516 97 R N -0.066 120.394 120.500 -0.067 0.000 2.947 97 R HA 0.695 5.036 4.340 0.002 0.000 0.253 97 R C -0.683 175.572 176.300 -0.073 0.000 1.208 97 R CA -0.777 55.281 56.100 -0.071 0.000 1.012 97 R CB 0.228 30.479 30.300 -0.083 0.000 1.267 97 R HN 0.111 nan 8.270 nan 0.000 0.473 98 A N 0.621 123.395 122.820 -0.077 0.000 2.425 98 A HA 0.561 4.882 4.320 0.002 0.000 0.249 98 A C 0.000 177.532 177.584 -0.087 0.000 1.084 98 A CA 0.049 52.038 52.037 -0.079 0.000 0.781 98 A CB 0.124 19.075 19.000 -0.081 0.000 1.019 98 A HN 0.668 nan 8.150 nan 0.000 0.490 99 A N 1.377 124.147 122.820 -0.084 0.000 2.366 99 A HA 0.533 4.854 4.320 0.002 0.000 0.272 99 A C 0.971 178.499 177.584 -0.093 0.000 1.135 99 A CA -0.334 51.652 52.037 -0.085 0.000 0.804 99 A CB 0.287 19.243 19.000 -0.074 0.000 1.064 99 A HN 0.908 nan 8.150 nan 0.000 0.499 100 R N 0.577 121.024 120.500 -0.088 0.000 2.279 100 R HA 0.208 4.549 4.340 0.002 0.000 0.195 100 R C -0.141 176.116 176.300 -0.072 0.000 0.905 100 R CA 1.266 57.316 56.100 -0.083 0.000 1.044 100 R CB -0.257 29.994 30.300 -0.082 0.000 1.056 100 R HN 1.158 nan 8.270 nan 0.000 0.535 101 C N -3.144 116.117 119.300 -0.065 0.000 3.303 101 C HA 0.788 5.249 4.460 0.002 0.000 0.340 101 C C -1.012 173.957 174.990 -0.035 0.000 1.274 101 C CA -1.399 57.589 59.018 -0.050 0.000 1.234 101 C CB 1.129 28.848 27.740 -0.034 0.000 1.532 101 C HN -0.022 nan 8.230 nan 0.000 0.483 102 V N 1.938 121.838 119.914 -0.024 0.000 3.048 102 V HA 0.921 5.042 4.120 0.002 0.000 0.303 102 V C -1.671 174.452 176.094 0.047 0.000 1.214 102 V CA -0.221 62.078 62.300 -0.003 0.000 0.984 102 V CB 2.243 34.004 31.823 -0.103 0.000 1.054 102 V HN 1.102 nan 8.190 nan 0.000 0.430 103 R N 3.507 124.105 120.500 0.163 0.000 2.566 103 R HA 0.296 4.637 4.340 0.002 0.000 0.271 103 R C -1.803 174.817 176.300 0.533 0.000 1.071 103 R CA -0.411 55.892 56.100 0.337 0.000 0.915 103 R CB 1.827 32.388 30.300 0.436 0.000 1.228 103 R HN 0.779 nan 8.270 nan 0.000 0.449 104 W N 1.325 122.860 121.300 0.391 0.000 2.202 104 W HA 0.471 5.132 4.660 0.001 0.000 0.332 104 W C 0.928 177.390 176.519 -0.096 0.000 1.263 104 W CA -0.084 57.414 57.345 0.255 0.000 1.223 104 W CB 0.816 30.382 29.460 0.178 0.000 1.128 104 W HN 0.602 nan 8.180 nan 0.000 0.573 105 A N 4.552 127.177 122.820 -0.325 0.000 2.386 105 A HA 0.236 4.557 4.320 0.002 0.000 0.248 105 A C -1.570 175.836 177.584 -0.297 0.000 1.082 105 A CA -0.997 50.308 52.037 -1.220 0.000 0.789 105 A CB 0.064 18.269 19.000 -1.325 0.000 1.025 105 A HN 0.549 nan 8.150 nan 0.000 0.490 106 P HA -0.186 nan 4.420 nan 0.000 0.217 106 P C 0.923 178.217 177.300 -0.010 0.000 1.148 106 P CA 1.827 64.925 63.100 -0.003 0.000 0.828 106 P CB -0.108 31.618 31.700 0.043 0.000 0.783 107 N N -0.572 118.102 118.700 -0.044 0.000 2.461 107 N HA -0.073 4.668 4.740 0.002 0.000 0.188 107 N C 0.196 175.716 175.510 0.017 0.000 1.134 107 N CA 0.194 53.239 53.050 -0.008 0.000 0.878 107 N CB -0.555 37.927 38.487 -0.008 0.000 0.972 107 N HN 0.045 nan 8.380 nan 0.000 0.456 108 E N -0.525 119.697 120.200 0.038 0.000 3.253 108 E HA -0.233 4.118 4.350 0.002 0.000 0.284 108 E C 0.116 176.856 176.600 0.233 0.000 0.958 108 E CA 0.825 57.275 56.400 0.084 0.000 0.917 108 E CB -0.928 28.711 29.700 -0.102 0.000 1.466 108 E HN 0.601 nan 8.360 nan 0.000 0.455 109 K N 0.670 121.201 120.400 0.218 0.000 2.393 109 K HA 0.055 4.376 4.320 0.002 0.000 0.193 109 K C 0.508 177.355 176.600 0.412 0.000 1.026 109 K CA 0.702 57.148 56.287 0.266 0.000 1.064 109 K CB 0.226 32.808 32.500 0.137 0.000 0.833 109 K HN 0.269 nan 8.250 nan 0.000 0.521 110 K N 0.128 120.804 120.400 0.461 0.000 2.642 110 K HA 0.311 4.632 4.320 0.002 0.000 0.290 110 K C -1.345 175.504 176.600 0.415 0.000 1.006 110 K CA -1.044 55.509 56.287 0.443 0.000 0.869 110 K CB 1.048 33.725 32.500 0.294 0.000 1.499 110 K HN -0.090 nan 8.250 nan 0.000 0.403 111 F N -1.255 118.841 119.950 0.243 0.000 2.613 111 F HA 0.869 5.397 4.527 0.002 0.000 0.314 111 F C -1.366 174.610 175.800 0.294 0.000 1.075 111 F CA -1.140 56.948 58.000 0.146 0.000 0.945 111 F CB 1.865 40.559 39.000 -0.511 0.000 1.310 111 F HN 0.707 nan 8.300 nan 0.000 0.467 112 A N 1.769 124.942 122.820 0.589 0.000 2.342 112 A HA 0.801 5.121 4.320 0.002 0.000 0.323 112 A C -1.572 176.122 177.584 0.184 0.000 1.125 112 A CA -0.853 51.352 52.037 0.279 0.000 0.785 112 A CB 1.428 20.470 19.000 0.071 0.000 1.221 112 A HN 0.800 nan 8.150 nan 0.000 0.463 113 V N 2.145 122.115 119.914 0.094 0.000 2.444 113 V HA 0.641 4.762 4.120 0.002 0.000 0.294 113 V C 0.810 176.877 176.094 -0.044 0.000 1.022 113 V CA -0.257 62.065 62.300 0.038 0.000 0.850 113 V CB 1.563 33.419 31.823 0.055 0.000 0.992 113 V HN 1.149 nan 8.190 nan 0.000 0.426 114 G N 3.033 111.794 108.800 -0.065 0.000 2.400 114 G HA2 0.681 4.642 3.960 0.002 0.000 0.301 114 G HA3 0.681 4.642 3.960 0.002 0.000 0.301 114 G C -0.151 174.688 174.900 -0.101 0.000 1.154 114 G CA 0.174 45.214 45.100 -0.100 0.000 0.852 114 G HN 0.991 nan 8.290 nan 0.000 0.511 115 S N -0.656 114.970 115.700 -0.124 0.000 2.705 115 S HA 0.620 5.091 4.470 0.002 0.000 0.280 115 S C 1.033 175.557 174.600 -0.127 0.000 1.174 115 S CA 0.029 58.157 58.200 -0.120 0.000 0.823 115 S CB 1.325 64.450 63.200 -0.126 0.000 1.162 115 S HN 1.117 nan 8.310 nan 0.000 0.487 116 G N 0.416 109.145 108.800 -0.118 0.000 2.598 116 G HA2 0.065 4.026 3.960 0.002 0.000 0.215 116 G HA3 0.065 4.026 3.960 0.002 0.000 0.215 116 G C 0.847 175.675 174.900 -0.120 0.000 1.131 116 G CA 0.489 45.519 45.100 -0.118 0.000 0.785 116 G HN 0.695 nan 8.290 nan 0.000 0.539 117 S N 0.292 115.914 115.700 -0.130 0.000 2.660 117 S HA 0.087 4.558 4.470 0.002 0.000 0.228 117 S C 1.146 175.656 174.600 -0.150 0.000 0.966 117 S CA -0.104 58.015 58.200 -0.136 0.000 0.940 117 S CB -0.130 62.976 63.200 -0.156 0.000 0.773 117 S HN 0.579 nan 8.310 nan 0.000 0.535 118 R N -0.539 119.871 120.500 -0.150 0.000 3.656 118 R HA -0.123 4.218 4.340 0.002 0.000 0.297 118 R C -0.671 175.523 176.300 -0.177 0.000 1.166 118 R CA 0.363 56.374 56.100 -0.148 0.000 0.799 118 R CB -2.364 27.861 30.300 -0.125 0.000 1.285 118 R HN 0.286 nan 8.270 nan 0.000 0.477 119 V N 0.240 120.022 119.914 -0.219 0.000 3.188 119 V HA 0.645 4.766 4.120 0.002 0.000 0.305 119 V C -0.972 174.955 176.094 -0.279 0.000 1.232 119 V CA -0.980 61.151 62.300 -0.282 0.000 1.043 119 V CB 2.584 34.166 31.823 -0.401 0.000 1.068 119 V HN 0.214 nan 8.190 nan 0.000 0.439 120 I N 3.066 123.463 120.570 -0.289 0.000 2.362 120 I HA 0.431 4.602 4.170 0.002 0.000 0.289 120 I C -0.161 175.886 176.117 -0.116 0.000 0.994 120 I CA -0.299 60.868 61.300 -0.222 0.000 1.158 120 I CB 1.979 39.804 38.000 -0.292 0.000 1.315 120 I HN 0.468 nan 8.210 nan 0.000 0.451 121 S N 7.004 122.673 115.700 -0.051 0.000 2.430 121 S HA 0.459 4.930 4.470 0.002 0.000 0.289 121 S C -0.039 174.588 174.600 0.045 0.000 1.143 121 S CA -0.504 57.746 58.200 0.084 0.000 1.067 121 S CB 0.454 63.687 63.200 0.055 0.000 0.964 121 S HN 0.278 nan 8.310 nan 0.000 0.485 122 I N 3.573 124.207 120.570 0.108 0.000 2.297 122 I HA 0.265 4.435 4.170 0.002 0.000 0.291 122 I C -0.017 176.070 176.117 -0.051 0.000 1.033 122 I CA -0.506 60.872 61.300 0.129 0.000 1.253 122 I CB 0.121 38.345 38.000 0.374 0.000 1.396 122 I HN 0.547 nan 8.210 nan 0.000 0.476 123 C N 7.714 126.822 119.300 -0.321 0.000 2.376 123 C HA 0.795 5.256 4.460 0.002 0.000 0.335 123 C C -0.211 174.692 174.990 -0.145 0.000 1.229 123 C CA -0.607 58.100 59.018 -0.519 0.000 1.867 123 C CB 0.627 27.672 27.740 -1.157 0.000 2.319 123 C HN 0.745 nan 8.230 nan 0.000 0.515 124 Y N -0.457 119.882 120.300 0.065 0.000 2.609 124 Y HA 0.728 5.279 4.550 0.002 0.000 0.336 124 Y C -1.295 174.606 175.900 0.002 0.000 1.129 124 Y CA -1.922 56.283 58.100 0.175 0.000 1.040 124 Y CB 0.628 39.121 38.460 0.055 0.000 1.310 124 Y HN 0.571 nan 8.280 nan 0.000 0.460 125 F N 2.289 122.070 119.950 -0.283 0.000 2.404 125 F HA 0.514 5.042 4.527 0.001 0.000 0.339 125 F C -0.335 175.396 175.800 -0.115 0.000 1.105 125 F CA -0.382 57.215 58.000 -0.671 0.000 1.087 125 F CB 1.235 39.437 39.000 -1.331 0.000 1.143 125 F HN 0.641 nan 8.300 nan 0.000 0.491 126 E N 5.460 125.352 120.200 -0.514 0.000 2.073 126 E HA 0.109 4.460 4.350 0.002 0.000 0.269 126 E C -0.522 175.920 176.600 -0.263 0.000 0.917 126 E CA -0.405 55.930 56.400 -0.109 0.000 0.757 126 E CB 1.115 30.963 29.700 0.246 0.000 1.111 126 E HN 0.680 nan 8.360 nan 0.000 0.410 127 Q N 2.029 121.861 119.800 0.054 0.000 2.283 127 Q HA -0.037 4.304 4.340 0.002 0.000 0.223 127 Q C -0.033 175.983 176.000 0.027 0.000 0.918 127 Q CA 0.477 56.377 55.803 0.162 0.000 0.952 127 Q CB 0.100 28.972 28.738 0.222 0.000 1.030 127 Q HN 0.441 nan 8.270 nan 0.000 0.452 128 E N -0.119 120.040 120.200 -0.069 0.000 2.378 128 E HA 0.048 4.399 4.350 0.002 0.000 0.200 128 E C 0.898 177.357 176.600 -0.234 0.000 0.882 128 E CA 0.292 56.629 56.400 -0.105 0.000 1.061 128 E CB 0.308 29.961 29.700 -0.079 0.000 1.049 128 E HN 0.184 nan 8.360 nan 0.000 0.494 129 N N 1.379 119.818 118.700 -0.434 0.000 2.270 129 N HA 0.012 4.753 4.740 0.002 0.000 0.198 129 N C -0.679 174.351 175.510 -0.801 0.000 1.117 129 N CA 0.379 52.935 53.050 -0.823 0.000 0.845 129 N CB 0.545 38.075 38.487 -1.595 0.000 0.980 129 N HN 0.058 nan 8.380 nan 0.000 0.486 130 D N 0.680 120.822 120.400 -0.430 0.000 2.697 130 D HA -0.181 4.460 4.640 0.002 0.000 0.235 130 D C -0.826 175.375 176.300 -0.165 0.000 1.167 130 D CA 0.876 54.742 54.000 -0.225 0.000 0.656 130 D CB -0.967 39.813 40.800 -0.035 0.000 1.025 130 D HN 0.627 nan 8.370 nan 0.000 0.419 131 W N -1.673 119.119 121.300 -0.847 0.000 2.937 131 W HA 0.551 5.212 4.660 0.001 0.000 0.360 131 W C -1.253 174.832 176.519 -0.723 0.000 1.215 131 W CA -1.612 55.412 57.345 -0.535 0.000 1.183 131 W CB 0.361 29.727 29.460 -0.157 0.000 1.458 131 W HN -0.044 nan 8.180 nan 0.000 0.574 132 W N 2.986 124.164 121.300 -0.203 0.000 2.351 132 W HA 0.494 5.155 4.660 0.001 0.000 0.311 132 W C 0.224 176.238 176.519 -0.841 0.000 1.168 132 W CA -0.344 56.777 57.345 -0.372 0.000 1.200 132 W CB 1.303 30.734 29.460 -0.050 0.000 1.221 132 W HN 0.412 nan 8.180 nan 0.000 0.519 133 V N 1.249 120.700 119.914 -0.772 0.000 3.074 133 V HA 0.869 4.990 4.120 0.002 0.000 0.314 133 V C -0.262 175.376 176.094 -0.761 0.000 1.117 133 V CA -1.424 60.339 62.300 -0.896 0.000 1.014 133 V CB 1.237 32.404 31.823 -1.093 0.000 1.057 133 V HN 0.810 nan 8.190 nan 0.000 0.438 134 C N 0.975 119.926 119.300 -0.582 0.000 3.171 134 C HA 0.862 5.323 4.460 0.002 0.000 0.308 134 C C -0.846 173.923 174.990 -0.368 0.000 1.334 134 C CA -0.769 57.989 59.018 -0.433 0.000 1.473 134 C CB 1.416 28.995 27.740 -0.269 0.000 1.866 134 C HN 1.133 nan 8.230 nan 0.000 0.465 135 K N 0.485 120.755 120.400 -0.217 0.000 2.371 135 K HA 0.497 4.818 4.320 0.002 0.000 0.251 135 K C -1.036 175.648 176.600 0.139 0.000 0.934 135 K CA -0.358 55.808 56.287 -0.202 0.000 0.798 135 K CB 1.701 33.901 32.500 -0.500 0.000 1.204 135 K HN 0.836 nan 8.250 nan 0.000 0.427 136 H N 1.533 120.668 119.070 0.108 0.000 2.487 136 H HA 0.360 4.916 4.556 0.001 0.000 0.333 136 H C -0.320 175.070 175.328 0.102 0.000 1.114 136 H CA -0.761 55.336 56.048 0.081 0.000 1.310 136 H CB 1.427 31.181 29.762 -0.012 0.000 1.462 136 H HN 0.209 nan 8.280 nan 0.000 0.516 137 I N 3.252 123.819 120.570 -0.006 0.000 2.359 137 I HA 0.064 4.235 4.170 0.002 0.000 0.284 137 I C 0.464 176.389 176.117 -0.319 0.000 1.018 137 I CA -0.202 60.894 61.300 -0.339 0.000 1.173 137 I CB 1.542 39.107 38.000 -0.724 0.000 1.326 137 I HN 0.598 nan 8.210 nan 0.000 0.462 138 K N 5.681 125.965 120.400 -0.195 0.000 2.274 138 K HA 0.263 4.584 4.320 0.002 0.000 0.219 138 K C 0.350 176.882 176.600 -0.114 0.000 1.058 138 K CA 0.636 56.834 56.287 -0.149 0.000 0.920 138 K CB 0.271 32.733 32.500 -0.063 0.000 1.124 138 K HN 0.222 nan 8.250 nan 0.000 0.464 139 K N 2.319 122.689 120.400 -0.050 0.000 2.448 139 K HA 0.034 4.355 4.320 0.002 0.000 0.278 139 K C -2.052 174.611 176.600 0.104 0.000 1.009 139 K CA -0.704 55.587 56.287 0.006 0.000 0.995 139 K CB 0.634 33.144 32.500 0.016 0.000 0.917 139 K HN 0.287 nan 8.250 nan 0.000 0.481 140 P HA 0.185 nan 4.420 nan 0.000 0.270 140 P C -0.340 176.958 177.300 -0.003 0.000 1.754 140 P CA -0.165 62.948 63.100 0.021 0.000 1.202 140 P CB 0.074 31.770 31.700 -0.007 0.000 1.592 141 I N 1.170 121.744 120.570 0.006 0.000 2.752 141 I HA -0.001 4.170 4.170 0.002 0.000 0.286 141 I C 1.730 177.800 176.117 -0.078 0.000 1.180 141 I CA 0.329 61.605 61.300 -0.041 0.000 1.404 141 I CB 0.311 38.263 38.000 -0.080 0.000 1.389 141 I HN -0.107 nan 8.210 nan 0.000 0.549 142 R N 3.036 123.479 120.500 -0.096 0.000 2.290 142 R HA 0.161 4.502 4.340 0.002 0.000 0.197 142 R C 0.641 176.866 176.300 -0.125 0.000 0.913 142 R CA 0.128 56.165 56.100 -0.105 0.000 1.040 142 R CB 0.538 30.773 30.300 -0.109 0.000 0.992 142 R HN 0.682 nan 8.270 nan 0.000 0.500 143 S N -1.205 114.410 115.700 -0.142 0.000 2.903 143 S HA 0.279 4.750 4.470 0.002 0.000 0.314 143 S C -0.720 173.792 174.600 -0.146 0.000 1.177 143 S CA -0.595 57.513 58.200 -0.153 0.000 0.859 143 S CB 1.594 64.677 63.200 -0.195 0.000 1.265 143 S HN -0.041 nan 8.310 nan 0.000 0.584 144 T N 1.804 116.266 114.554 -0.154 0.000 2.916 144 T HA 0.320 4.671 4.350 0.002 0.000 0.303 144 T C -0.440 174.182 174.700 -0.131 0.000 1.025 144 T CA -0.024 61.989 62.100 -0.145 0.000 1.142 144 T CB 0.419 69.193 68.868 -0.158 0.000 0.947 144 T HN 0.399 nan 8.240 nan 0.000 0.544 145 V N 6.204 126.046 119.914 -0.119 0.000 2.408 145 V HA 0.152 4.273 4.120 0.002 0.000 0.267 145 V C 1.227 177.272 176.094 -0.080 0.000 1.047 145 V CA -0.038 62.202 62.300 -0.100 0.000 0.937 145 V CB 0.631 32.389 31.823 -0.109 0.000 0.999 145 V HN 0.814 nan 8.190 nan 0.000 0.472 146 L N 3.530 124.719 121.223 -0.056 0.000 2.127 146 L HA 0.123 4.464 4.340 0.002 0.000 0.203 146 L C 0.994 177.862 176.870 -0.003 0.000 1.080 146 L CA 0.804 55.633 54.840 -0.020 0.000 0.768 146 L CB 0.027 42.102 42.059 0.028 0.000 0.924 146 L HN 0.800 nan 8.230 nan 0.000 0.444 147 S N -0.965 114.732 115.700 -0.005 0.000 2.564 147 S HA 0.755 5.226 4.470 0.002 0.000 0.274 147 S C -0.925 173.660 174.600 -0.024 0.000 1.124 147 S CA -0.850 57.352 58.200 0.002 0.000 0.869 147 S CB 2.261 65.485 63.200 0.041 0.000 1.105 147 S HN 0.012 nan 8.310 nan 0.000 0.472 148 L N 0.972 122.182 121.223 -0.020 0.000 2.350 148 L HA 0.832 5.173 4.340 0.002 0.000 0.260 148 L C -1.466 175.401 176.870 -0.005 0.000 1.015 148 L CA -0.624 54.179 54.840 -0.061 0.000 0.821 148 L CB 2.247 44.242 42.059 -0.107 0.000 1.370 148 L HN 0.868 nan 8.230 nan 0.000 0.416 149 D N -0.127 120.257 120.400 -0.028 0.000 2.871 149 D HA 0.323 4.964 4.640 0.002 0.000 0.209 149 D C -1.648 174.798 176.300 0.244 0.000 1.292 149 D CA -0.294 53.793 54.000 0.146 0.000 0.869 149 D CB 1.130 42.042 40.800 0.186 0.000 1.663 149 D HN 0.202 nan 8.370 nan 0.000 0.557 150 W N 2.514 124.012 121.300 0.331 0.000 2.161 150 W HA 0.302 4.963 4.660 0.001 0.000 0.344 150 W C 0.889 177.575 176.519 0.279 0.000 1.262 150 W CA -0.367 57.171 57.345 0.321 0.000 1.270 150 W CB 0.578 30.183 29.460 0.243 0.000 1.126 150 W HN 0.322 nan 8.180 nan 0.000 0.598 151 H N 4.200 123.377 119.070 0.178 0.000 2.481 151 H HA 0.137 4.694 4.556 0.001 0.000 0.339 151 H C -1.432 173.847 175.328 -0.081 0.000 1.131 151 H CA -2.174 53.584 56.048 -0.483 0.000 1.301 151 H CB 1.727 30.992 29.762 -0.828 0.000 1.476 151 H HN 0.117 nan 8.280 nan 0.000 0.529 152 P HA -0.191 nan 4.420 nan 0.000 0.221 152 P C 0.509 177.917 177.300 0.180 0.000 1.141 152 P CA 1.233 64.329 63.100 -0.007 0.000 0.794 152 P CB 0.137 31.750 31.700 -0.145 0.000 0.764 153 N N -1.563 117.409 118.700 0.454 0.000 2.322 153 N HA -0.002 4.739 4.740 0.002 0.000 0.194 153 N C 0.371 175.956 175.510 0.125 0.000 1.126 153 N CA -0.022 53.149 53.050 0.201 0.000 0.845 153 N CB -0.730 37.800 38.487 0.072 0.000 0.976 153 N HN -0.177 nan 8.380 nan 0.000 0.475 154 S N -2.134 113.665 115.700 0.165 0.000 3.143 154 S HA -0.161 4.310 4.470 0.002 0.000 0.291 154 S C 0.737 175.458 174.600 0.201 0.000 1.294 154 S CA 1.037 59.278 58.200 0.069 0.000 1.115 154 S CB -1.632 61.534 63.200 -0.056 0.000 1.318 154 S HN 0.366 nan 8.310 nan 0.000 0.685 155 V N -0.393 119.679 119.914 0.263 0.000 2.854 155 V HA 0.283 4.404 4.120 0.002 0.000 0.236 155 V C 0.964 177.252 176.094 0.325 0.000 1.157 155 V CA 0.540 63.015 62.300 0.291 0.000 1.187 155 V CB 0.015 31.892 31.823 0.090 0.000 0.949 155 V HN 0.414 nan 8.190 nan 0.000 0.488 156 L N 1.716 123.015 121.223 0.126 0.000 2.456 156 L HA 0.278 4.619 4.340 0.002 0.000 0.272 156 L C -0.562 176.441 176.870 0.223 0.000 1.189 156 L CA 0.189 55.074 54.840 0.075 0.000 0.846 156 L CB 0.793 42.734 42.059 -0.197 0.000 1.111 156 L HN 0.196 nan 8.230 nan 0.000 0.475 157 L N 3.092 124.403 121.223 0.146 0.000 2.436 157 L HA 0.703 5.044 4.340 0.002 0.000 0.268 157 L C -0.567 176.341 176.870 0.063 0.000 0.974 157 L CA -0.171 54.663 54.840 -0.009 0.000 0.826 157 L CB 1.736 43.556 42.059 -0.399 0.000 1.291 157 L HN 0.600 nan 8.230 nan 0.000 0.406 158 A N 3.968 126.798 122.820 0.016 0.000 2.305 158 A HA 0.962 5.283 4.320 0.002 0.000 0.322 158 A C -0.677 176.824 177.584 -0.137 0.000 1.187 158 A CA 0.082 52.004 52.037 -0.193 0.000 0.825 158 A CB 1.047 19.730 19.000 -0.529 0.000 1.164 158 A HN 1.213 nan 8.150 nan 0.000 0.498 159 A N 1.539 124.291 122.820 -0.113 0.000 2.393 159 A HA 0.799 5.120 4.320 0.002 0.000 0.306 159 A C 0.030 177.545 177.584 -0.115 0.000 1.050 159 A CA -0.007 51.986 52.037 -0.074 0.000 0.724 159 A CB 1.483 20.494 19.000 0.018 0.000 1.248 159 A HN 1.770 nan 8.150 nan 0.000 0.424 160 G N 0.903 109.651 108.800 -0.088 0.000 2.415 160 G HA2 0.616 4.577 3.960 0.002 0.000 0.327 160 G HA3 0.616 4.577 3.960 0.002 0.000 0.327 160 G C -0.229 174.631 174.900 -0.067 0.000 1.182 160 G CA 0.183 45.229 45.100 -0.091 0.000 0.924 160 G HN 1.444 nan 8.290 nan 0.000 0.470 161 S N -0.167 115.486 115.700 -0.079 0.000 2.697 161 S HA 0.295 4.766 4.470 0.002 0.000 0.289 161 S C 0.475 175.042 174.600 -0.054 0.000 1.149 161 S CA -0.668 57.485 58.200 -0.078 0.000 0.850 161 S CB 1.373 64.510 63.200 -0.105 0.000 1.151 161 S HN 0.530 nan 8.310 nan 0.000 0.491 162 C N 1.293 120.536 119.300 -0.095 0.000 2.511 162 C HA 0.085 4.546 4.460 0.002 0.000 0.277 162 C C 1.163 175.973 174.990 -0.299 0.000 1.451 162 C CA 0.562 59.547 59.018 -0.056 0.000 1.735 162 C CB -2.114 25.495 27.740 -0.219 0.000 1.704 162 C HN 0.949 nan 8.230 nan 0.000 0.571 163 D N -0.849 119.310 120.400 -0.402 0.000 2.395 163 D HA 0.084 4.725 4.640 0.002 0.000 0.226 163 D C 0.673 176.587 176.300 -0.644 0.000 1.146 163 D CA -0.548 53.045 54.000 -0.679 0.000 0.830 163 D CB -0.975 39.623 40.800 -0.337 0.000 0.958 163 D HN 0.500 nan 8.370 nan 0.000 0.501 164 F N -1.487 118.472 119.950 0.015 0.000 2.953 164 F HA -0.274 4.254 4.527 0.002 0.000 0.292 164 F C 0.253 175.989 175.800 -0.108 0.000 0.747 164 F CA 0.251 58.223 58.000 -0.047 0.000 1.222 164 F CB -1.473 37.485 39.000 -0.070 0.000 1.457 164 F HN -0.001 nan 8.300 nan 0.000 0.383 165 K N 0.682 121.042 120.400 -0.066 0.000 2.207 165 K HA 0.608 4.928 4.320 0.002 0.000 0.255 165 K C -0.404 175.976 176.600 -0.368 0.000 0.941 165 K CA -0.575 55.581 56.287 -0.219 0.000 0.825 165 K CB 2.150 34.514 32.500 -0.227 0.000 1.119 165 K HN 0.167 nan 8.250 nan 0.000 0.430 166 C N 3.971 122.875 119.300 -0.660 0.000 2.295 166 C HA 0.566 5.027 4.460 0.002 0.000 0.331 166 C C -0.314 174.294 174.990 -0.638 0.000 1.280 166 C CA -0.446 58.092 59.018 -0.800 0.000 1.746 166 C CB -0.424 26.315 27.740 -1.669 0.000 2.328 166 C HN 0.724 nan 8.230 nan 0.000 0.521 167 R N 4.818 125.044 120.500 -0.456 0.000 2.837 167 R HA 0.716 5.057 4.340 0.002 0.000 0.271 167 R C -1.363 174.679 176.300 -0.431 0.000 0.993 167 R CA -0.758 55.033 56.100 -0.516 0.000 0.931 167 R CB 1.875 31.780 30.300 -0.657 0.000 1.206 167 R HN 0.652 nan 8.270 nan 0.000 0.474 168 I N 2.278 122.562 120.570 -0.478 0.000 2.418 168 I HA 0.396 4.566 4.170 0.002 0.000 0.287 168 I C -1.004 174.859 176.117 -0.424 0.000 1.008 168 I CA -0.470 60.626 61.300 -0.339 0.000 1.104 168 I CB 1.177 38.958 38.000 -0.366 0.000 1.264 168 I HN 0.359 nan 8.210 nan 0.000 0.438 169 F N 2.729 122.603 119.950 -0.127 0.000 2.639 169 F HA 0.485 5.013 4.527 0.002 0.000 0.339 169 F C 0.553 176.297 175.800 -0.094 0.000 1.071 169 F CA -0.853 57.069 58.000 -0.130 0.000 0.994 169 F CB 1.785 40.667 39.000 -0.195 0.000 1.341 169 F HN 0.230 nan 8.300 nan 0.000 0.498 170 S N 0.234 116.019 115.700 0.142 0.000 2.442 170 S HA 0.676 5.147 4.470 0.002 0.000 0.297 170 S C -0.026 174.606 174.600 0.054 0.000 1.131 170 S CA -0.297 57.970 58.200 0.113 0.000 1.092 170 S CB 0.999 64.277 63.200 0.131 0.000 0.998 170 S HN 0.758 nan 8.310 nan 0.000 0.478 171 A N 4.951 127.892 122.820 0.201 0.000 2.630 171 A HA 0.255 4.576 4.320 0.002 0.000 0.290 171 A C 0.106 178.031 177.584 0.568 0.000 1.267 171 A CA -0.577 51.645 52.037 0.308 0.000 0.950 171 A CB -0.562 18.691 19.000 0.422 0.000 1.144 171 A HN 0.960 nan 8.150 nan 0.000 0.527 172 Y N 1.888 122.391 120.300 0.339 0.000 2.828 172 Y HA 0.133 4.684 4.550 0.001 0.000 0.359 172 Y C -0.509 175.562 175.900 0.284 0.000 1.258 172 Y CA -0.317 57.950 58.100 0.280 0.000 1.652 172 Y CB 0.055 38.629 38.460 0.190 0.000 1.232 172 Y HN 0.196 nan 8.280 nan 0.000 0.513 173 I N 8.092 128.823 120.570 0.270 0.000 2.336 173 I HA 0.056 4.227 4.170 0.002 0.000 0.292 173 I C 0.736 176.755 176.117 -0.163 0.000 0.991 173 I CA -0.482 60.729 61.300 -0.148 0.000 1.227 173 I CB 1.920 39.775 38.000 -0.243 0.000 1.366 173 I HN 0.697 nan 8.210 nan 0.000 0.466 174 K N 5.074 125.239 120.400 -0.391 0.000 2.379 174 K HA 0.074 4.395 4.320 0.002 0.000 0.194 174 K C 0.550 177.093 176.600 -0.095 0.000 1.031 174 K CA 0.412 56.620 56.287 -0.133 0.000 1.037 174 K CB 0.265 32.629 32.500 -0.226 0.000 0.824 174 K HN 0.627 nan 8.250 nan 0.000 0.516 175 E N 1.593 121.656 120.200 -0.229 0.000 2.445 175 E HA -0.002 4.349 4.350 0.002 0.000 0.189 175 E C 1.195 177.673 176.600 -0.203 0.000 1.069 175 E CA 0.478 56.752 56.400 -0.211 0.000 0.871 175 E CB 0.472 30.016 29.700 -0.260 0.000 0.991 175 E HN 0.324 nan 8.360 nan 0.000 0.481 176 V N -2.850 116.967 119.914 -0.162 0.000 3.309 176 V HA 0.194 4.315 4.120 0.002 0.000 0.268 176 V C 0.295 176.385 176.094 -0.005 0.000 1.631 176 V CA 0.066 62.315 62.300 -0.086 0.000 1.018 176 V CB 0.093 31.848 31.823 -0.114 0.000 0.841 176 V HN 0.275 nan 8.190 nan 0.000 0.418 177 E N 1.641 121.860 120.200 0.032 0.000 2.391 177 E HA 0.717 5.068 4.350 0.002 0.000 0.256 177 E C -1.357 175.318 176.600 0.124 0.000 0.975 177 E CA -0.642 55.799 56.400 0.069 0.000 0.881 177 E CB 1.719 31.468 29.700 0.081 0.000 1.728 177 E HN 0.544 nan 8.360 nan 0.000 0.446 178 E N -0.019 120.232 120.200 0.085 0.000 2.390 178 E HA 0.448 4.799 4.350 0.002 0.000 0.280 178 E C -1.162 175.367 176.600 -0.119 0.000 0.992 178 E CA -1.225 55.226 56.400 0.085 0.000 0.790 178 E CB 1.173 30.917 29.700 0.073 0.000 1.248 178 E HN 0.313 nan 8.360 nan 0.000 0.447 179 R N 1.380 121.753 120.500 -0.211 0.000 3.390 179 R HA -0.092 4.249 4.340 0.002 0.000 0.159 179 R C -2.321 173.804 176.300 -0.292 0.000 0.694 179 R CA 0.199 56.107 56.100 -0.321 0.000 0.787 179 R CB -1.505 28.741 30.300 -0.090 0.000 1.784 179 R HN 0.451 nan 8.270 nan 0.000 0.397 180 P HA 0.106 nan 4.420 nan 0.000 0.268 180 P C -0.637 176.583 177.300 -0.134 0.000 1.205 180 P CA -0.021 62.941 63.100 -0.229 0.000 0.771 180 P CB 0.907 32.463 31.700 -0.240 0.000 0.858 181 A N 5.135 127.907 122.820 -0.080 0.000 2.407 181 A HA 0.376 4.697 4.320 0.002 0.000 0.248 181 A C -1.977 175.586 177.584 -0.036 0.000 1.082 181 A CA -1.054 50.956 52.037 -0.045 0.000 0.785 181 A CB -1.196 17.791 19.000 -0.022 0.000 1.020 181 A HN 0.433 nan 8.150 nan 0.000 0.489 182 P HA 0.168 nan 4.420 nan 0.000 0.265 182 P C -0.098 177.204 177.300 0.003 0.000 1.187 182 P CA 0.626 63.722 63.100 -0.006 0.000 0.766 182 P CB 0.557 32.257 31.700 -0.001 0.000 0.820 183 T N 3.453 118.018 114.554 0.018 0.000 2.916 183 T HA 0.365 4.716 4.350 0.002 0.000 0.292 183 T C -1.783 172.924 174.700 0.011 0.000 1.064 183 T CA -1.402 60.721 62.100 0.039 0.000 1.011 183 T CB 1.346 70.265 68.868 0.085 0.000 1.152 183 T HN 0.133 nan 8.240 nan 0.000 0.510 184 P HA 0.050 nan 4.420 nan 0.000 0.223 184 P C 0.574 177.749 177.300 -0.209 0.000 1.151 184 P CA 0.717 63.705 63.100 -0.186 0.000 0.787 184 P CB 0.082 31.590 31.700 -0.319 0.000 0.788 185 W N 0.214 121.531 121.300 0.028 0.000 2.595 185 W HA 0.233 4.894 4.660 0.002 0.000 0.257 185 W C 1.079 177.617 176.519 0.032 0.000 1.267 185 W CA 1.049 58.415 57.345 0.036 0.000 1.300 185 W CB -0.067 29.427 29.460 0.057 0.000 1.120 185 W HN -0.044 nan 8.180 nan 0.000 0.618 186 G N -1.312 107.595 108.800 0.179 0.000 2.345 186 G HA2 0.116 4.077 3.960 0.002 0.000 0.310 186 G HA3 0.116 4.077 3.960 0.002 0.000 0.310 186 G C 0.201 175.149 174.900 0.080 0.000 1.476 186 G CA -0.190 44.982 45.100 0.120 0.000 0.978 186 G HN -0.064 nan 8.290 nan 0.000 0.656 187 S N -1.067 114.667 115.700 0.058 0.000 2.475 187 S HA 0.245 4.716 4.470 0.002 0.000 0.224 187 S C 0.635 175.259 174.600 0.041 0.000 1.042 187 S CA 0.360 58.583 58.200 0.038 0.000 0.935 187 S CB 0.163 63.381 63.200 0.029 0.000 0.801 187 S HN 0.556 nan 8.310 nan 0.000 0.509 188 K N 1.395 121.828 120.400 0.056 0.000 2.262 188 K HA 0.437 4.758 4.320 0.002 0.000 0.282 188 K C -0.891 175.759 176.600 0.084 0.000 1.066 188 K CA 0.111 56.439 56.287 0.068 0.000 0.901 188 K CB 0.978 33.519 32.500 0.068 0.000 1.089 188 K HN 0.319 nan 8.250 nan 0.000 0.476 189 M N 4.085 123.746 119.600 0.100 0.000 3.075 189 M HA 0.160 4.640 4.480 0.002 0.000 0.340 189 M C -2.321 174.132 176.300 0.256 0.000 1.329 189 M CA -1.549 53.831 55.300 0.132 0.000 0.778 189 M CB 1.086 33.730 32.600 0.072 0.000 1.389 189 M HN 0.235 nan 8.290 nan 0.000 0.499 190 P HA -0.009 nan 4.420 nan 0.000 0.272 190 P C -0.280 177.168 177.300 0.246 0.000 1.240 190 P CA -0.217 63.046 63.100 0.272 0.000 0.791 190 P CB 0.606 32.410 31.700 0.172 0.000 0.978 191 F N 1.319 121.319 119.950 0.085 0.000 2.623 191 F HA 0.228 4.755 4.527 0.001 0.000 0.383 191 F C 1.619 177.464 175.800 0.075 0.000 1.077 191 F CA 2.097 60.137 58.000 0.065 0.000 1.268 191 F CB -0.537 38.449 39.000 -0.023 0.000 1.053 191 F HN 0.742 nan 8.300 nan 0.000 0.571 192 G N 3.521 111.820 108.800 -0.835 0.000 2.234 192 G HA2 -0.361 3.600 3.960 0.002 0.000 0.260 192 G HA3 -0.361 3.600 3.960 0.002 0.000 0.260 192 G C 0.266 175.131 174.900 -0.058 0.000 0.987 192 G CA 0.268 45.032 45.100 -0.560 0.000 0.625 192 G HN 0.854 nan 8.290 nan 0.000 0.532 193 E N 0.315 120.520 120.200 0.009 0.000 2.529 193 E HA 0.316 4.667 4.350 0.002 0.000 0.259 193 E C 0.464 177.125 176.600 0.101 0.000 0.966 193 E CA -0.375 56.070 56.400 0.075 0.000 0.937 193 E CB 0.299 30.045 29.700 0.077 0.000 0.923 193 E HN 0.561 nan 8.360 nan 0.000 0.468 194 L N 6.036 127.284 121.223 0.042 0.000 2.315 194 L HA 0.118 4.459 4.340 0.002 0.000 0.283 194 L C 0.439 177.244 176.870 -0.109 0.000 1.089 194 L CA 0.340 55.091 54.840 -0.148 0.000 0.833 194 L CB 0.616 42.574 42.059 -0.168 0.000 1.170 194 L HN 0.767 nan 8.230 nan 0.000 0.442 195 M N 5.206 124.727 119.600 -0.132 0.000 2.466 195 M HA 0.222 4.703 4.480 0.002 0.000 0.265 195 M C -0.137 176.241 176.300 0.130 0.000 1.122 195 M CA 0.689 56.003 55.300 0.024 0.000 1.157 195 M CB -0.261 32.368 32.600 0.050 0.000 1.352 195 M HN 0.568 nan 8.290 nan 0.000 0.464 196 F N 0.114 119.938 119.950 -0.210 0.000 2.688 196 F HA 0.490 5.017 4.527 0.001 0.000 0.308 196 F C -1.687 173.935 175.800 -0.297 0.000 1.117 196 F CA -1.036 56.871 58.000 -0.156 0.000 0.976 196 F CB 1.381 40.334 39.000 -0.079 0.000 1.291 196 F HN -0.001 nan 8.300 nan 0.000 0.439 197 E N 3.300 122.685 120.200 -1.359 0.000 2.291 197 E HA 0.451 4.802 4.350 0.002 0.000 0.276 197 E C -1.238 174.569 176.600 -1.321 0.000 0.896 197 E CA -0.757 54.950 56.400 -1.155 0.000 0.774 197 E CB 1.900 31.240 29.700 -0.600 0.000 1.227 197 E HN 0.786 nan 8.360 nan 0.000 0.413 198 S N 1.981 117.028 115.700 -1.089 0.000 2.580 198 S HA 0.037 4.508 4.470 0.002 0.000 0.266 198 S C 0.994 175.423 174.600 -0.286 0.000 1.354 198 S CA 0.228 58.095 58.200 -0.555 0.000 1.008 198 S CB 1.278 64.195 63.200 -0.472 0.000 0.898 198 S HN 0.585 nan 8.310 nan 0.000 0.555 199 S N -0.366 115.291 115.700 -0.072 0.000 2.502 199 S HA 0.186 4.657 4.470 0.002 0.000 0.215 199 S C 0.846 175.448 174.600 0.003 0.000 1.009 199 S CA 0.080 58.257 58.200 -0.038 0.000 0.908 199 S CB -0.418 62.785 63.200 0.006 0.000 0.801 199 S HN 0.792 nan 8.310 nan 0.000 0.505 200 S N 1.539 117.269 115.700 0.050 0.000 2.563 200 S HA 0.216 4.687 4.470 0.002 0.000 0.284 200 S C 0.682 175.298 174.600 0.028 0.000 1.331 200 S CA 0.138 58.366 58.200 0.046 0.000 1.047 200 S CB 0.805 64.067 63.200 0.103 0.000 0.859 200 S HN 0.430 nan 8.310 nan 0.000 0.514 201 S N 2.518 118.203 115.700 -0.025 0.000 2.663 201 S HA 0.362 4.833 4.470 0.002 0.000 0.243 201 S C -0.378 174.005 174.600 -0.362 0.000 1.009 201 S CA -0.594 57.595 58.200 -0.018 0.000 0.988 201 S CB -0.737 62.454 63.200 -0.015 0.000 0.896 201 S HN 0.760 nan 8.310 nan 0.000 0.502 202 C N 0.285 119.323 119.300 -0.438 0.000 2.971 202 C HA 0.926 5.387 4.460 0.002 0.000 0.310 202 C C 0.722 175.376 174.990 -0.559 0.000 1.285 202 C CA -0.547 57.980 59.018 -0.819 0.000 1.593 202 C CB 0.405 27.860 27.740 -0.475 0.000 2.076 202 C HN 0.680 nan 8.230 nan 0.000 0.472 203 G N 1.246 109.637 108.800 -0.682 0.000 3.177 203 G HA2 -0.124 3.837 3.960 0.002 0.000 0.682 203 G HA3 -0.124 3.837 3.960 0.002 0.000 0.682 203 G C -0.520 174.366 174.900 -0.023 0.000 1.002 203 G CA -0.532 44.344 45.100 -0.373 0.000 0.910 203 G HN 0.709 nan 8.290 nan 0.000 0.538 204 W N 1.795 123.204 121.300 0.182 0.000 2.181 204 W HA 0.372 5.033 4.660 0.002 0.000 0.335 204 W C 0.625 177.048 176.519 -0.159 0.000 1.310 204 W CA -0.764 56.572 57.345 -0.015 0.000 1.226 204 W CB 0.522 29.845 29.460 -0.229 0.000 1.155 204 W HN 0.436 nan 8.180 nan 0.000 0.565 205 V N 5.158 125.134 119.914 0.103 0.000 2.338 205 V HA -0.051 4.070 4.120 0.002 0.000 0.255 205 V C 1.374 177.511 176.094 0.071 0.000 1.082 205 V CA -0.192 62.164 62.300 0.093 0.000 0.951 205 V CB -0.219 31.622 31.823 0.029 0.000 1.102 205 V HN 0.555 nan 8.190 nan 0.000 0.489 206 H N 3.310 122.511 119.070 0.218 0.000 2.428 206 H HA 0.136 4.693 4.556 0.002 0.000 0.296 206 H C 1.185 176.570 175.328 0.096 0.000 1.062 206 H CA 1.134 57.277 56.048 0.158 0.000 1.350 206 H CB 0.649 30.512 29.762 0.169 0.000 1.403 206 H HN 0.668 nan 8.280 nan 0.000 0.533 207 G N -0.066 108.864 108.800 0.216 0.000 2.746 207 G HA2 0.482 4.443 3.960 0.002 0.000 0.297 207 G HA3 0.482 4.443 3.960 0.002 0.000 0.297 207 G C -1.070 173.919 174.900 0.148 0.000 1.426 207 G CA -0.222 44.964 45.100 0.143 0.000 0.989 207 G HN 0.185 nan 8.290 nan 0.000 0.520 208 V N -2.106 117.873 119.914 0.108 0.000 3.040 208 V HA 0.919 5.040 4.120 0.002 0.000 0.312 208 V C -0.525 175.623 176.094 0.090 0.000 1.115 208 V CA -1.221 61.143 62.300 0.107 0.000 0.998 208 V CB 1.363 33.195 31.823 0.014 0.000 1.042 208 V HN 1.312 nan 8.190 nan 0.000 0.433 209 C N 2.798 122.161 119.300 0.104 0.000 3.181 209 C HA 0.708 5.169 4.460 0.002 0.000 0.362 209 C C -1.113 174.035 174.990 0.263 0.000 1.125 209 C CA -0.501 58.638 59.018 0.202 0.000 1.265 209 C CB 0.917 28.817 27.740 0.266 0.000 1.632 209 C HN 0.933 nan 8.230 nan 0.000 0.525 210 F N 3.652 123.736 119.950 0.223 0.000 2.399 210 F HA 0.512 5.040 4.527 0.001 0.000 0.334 210 F C 1.240 176.947 175.800 -0.156 0.000 1.097 210 F CA -0.054 57.983 58.000 0.061 0.000 1.076 210 F CB 1.876 40.890 39.000 0.023 0.000 1.162 210 F HN 0.770 nan 8.300 nan 0.000 0.495 211 S N 2.183 117.633 115.700 -0.416 0.000 2.608 211 S HA 0.340 4.811 4.470 0.002 0.000 0.261 211 S C 1.159 175.592 174.600 -0.278 0.000 1.314 211 S CA -0.340 57.334 58.200 -0.877 0.000 0.992 211 S CB 1.226 63.743 63.200 -1.139 0.000 0.935 211 S HN 0.834 nan 8.310 nan 0.000 0.564 212 A N 1.743 124.452 122.820 -0.185 0.000 1.927 212 A HA -0.222 4.099 4.320 0.002 0.000 0.220 212 A C 1.846 179.361 177.584 -0.116 0.000 1.185 212 A CA 2.195 54.184 52.037 -0.081 0.000 0.639 212 A CB -1.397 17.588 19.000 -0.026 0.000 0.820 212 A HN 1.023 nan 8.150 nan 0.000 0.451 213 N N -1.864 116.755 118.700 -0.135 0.000 2.280 213 N HA 0.291 5.032 4.740 0.002 0.000 0.192 213 N C 0.964 176.346 175.510 -0.213 0.000 1.109 213 N CA 1.003 53.978 53.050 -0.126 0.000 0.855 213 N CB -0.412 38.040 38.487 -0.059 0.000 0.974 213 N HN 0.803 nan 8.380 nan 0.000 0.482 214 G N 0.030 108.659 108.800 -0.286 0.000 2.187 214 G HA2 -0.354 3.607 3.960 0.002 0.000 0.261 214 G HA3 -0.354 3.607 3.960 0.002 0.000 0.261 214 G C 0.858 175.901 174.900 0.239 0.000 1.000 214 G CA 0.890 45.768 45.100 -0.370 0.000 0.718 214 G HN 0.779 nan 8.290 nan 0.000 0.519 215 S N -1.506 114.287 115.700 0.156 0.000 2.548 215 S HA 0.424 4.895 4.470 0.002 0.000 0.215 215 S C 0.905 175.597 174.600 0.154 0.000 0.976 215 S CA 0.327 58.596 58.200 0.114 0.000 0.908 215 S CB 0.571 63.745 63.200 -0.043 0.000 0.781 215 S HN 0.633 nan 8.310 nan 0.000 0.519 216 R N -0.066 120.600 120.500 0.277 0.000 2.673 216 R HA 0.751 5.091 4.340 0.002 0.000 0.281 216 R C -1.917 174.592 176.300 0.349 0.000 0.991 216 R CA -0.629 55.628 56.100 0.261 0.000 0.896 216 R CB 2.436 32.763 30.300 0.044 0.000 1.201 216 R HN 0.137 nan 8.270 nan 0.000 0.457 217 V N 1.201 121.320 119.914 0.342 0.000 2.789 217 V HA 0.889 5.010 4.120 0.002 0.000 0.311 217 V C -1.291 174.985 176.094 0.304 0.000 1.073 217 V CA -0.416 61.976 62.300 0.153 0.000 0.921 217 V CB 1.867 33.475 31.823 -0.358 0.000 1.009 217 V HN 0.944 nan 8.190 nan 0.000 0.426 218 A N 5.525 128.540 122.820 0.324 0.000 2.413 218 A HA 1.041 5.361 4.320 0.002 0.000 0.307 218 A C -1.439 176.265 177.584 0.200 0.000 1.087 218 A CA -0.484 51.608 52.037 0.091 0.000 0.750 218 A CB 1.523 20.392 19.000 -0.217 0.000 1.296 218 A HN 1.739 nan 8.150 nan 0.000 0.423 219 W N 0.153 121.391 121.300 -0.104 0.000 3.167 219 W HA 0.640 5.301 4.660 0.001 0.000 0.324 219 W C -1.525 174.934 176.519 -0.100 0.000 1.230 219 W CA -1.089 56.207 57.345 -0.082 0.000 1.184 219 W CB 0.932 30.361 29.460 -0.052 0.000 1.414 219 W HN 0.866 nan 8.180 nan 0.000 0.551 220 V N 0.451 120.427 119.914 0.103 0.000 2.487 220 V HA 0.809 4.930 4.120 0.002 0.000 0.298 220 V C -0.378 175.817 176.094 0.169 0.000 1.028 220 V CA -0.654 61.651 62.300 0.009 0.000 0.860 220 V CB 0.782 32.602 31.823 -0.005 0.000 0.991 220 V HN 0.662 nan 8.190 nan 0.000 0.427 221 S N 1.557 117.331 115.700 0.123 0.000 2.681 221 S HA 0.439 4.910 4.470 0.002 0.000 0.299 221 S C 0.607 175.288 174.600 0.135 0.000 1.113 221 S CA -0.320 57.969 58.200 0.148 0.000 1.013 221 S CB 1.351 64.631 63.200 0.132 0.000 1.076 221 S HN 1.012 nan 8.310 nan 0.000 0.534 222 H N 1.405 120.492 119.070 0.027 0.000 2.521 222 H HA -0.038 4.519 4.556 0.002 0.000 0.286 222 H C 0.961 176.253 175.328 -0.060 0.000 1.034 222 H CA 1.527 57.623 56.048 0.080 0.000 1.278 222 H CB 0.068 29.800 29.762 -0.050 0.000 1.386 222 H HN 0.583 nan 8.280 nan 0.000 0.567 223 D N -0.739 119.591 120.400 -0.117 0.000 2.400 223 D HA -0.009 4.631 4.640 0.002 0.000 0.243 223 D C -0.053 176.166 176.300 -0.135 0.000 1.184 223 D CA 0.306 54.212 54.000 -0.157 0.000 0.853 223 D CB -0.686 40.013 40.800 -0.168 0.000 0.944 223 D HN 0.071 nan 8.370 nan 0.000 0.501 224 S N -0.594 115.025 115.700 -0.136 0.000 3.550 224 S HA -0.150 4.321 4.470 0.002 0.000 0.372 224 S C 0.126 174.659 174.600 -0.111 0.000 0.966 224 S CA 1.021 59.152 58.200 -0.114 0.000 1.229 224 S CB -1.894 61.236 63.200 -0.116 0.000 0.917 224 S HN 0.854 nan 8.310 nan 0.000 0.496 225 T N -2.587 111.894 114.554 -0.122 0.000 2.906 225 T HA 0.796 5.147 4.350 0.002 0.000 0.295 225 T C -0.375 174.163 174.700 -0.270 0.000 1.061 225 T CA -0.613 61.383 62.100 -0.173 0.000 1.000 225 T CB 2.190 70.972 68.868 -0.145 0.000 1.103 225 T HN 0.388 nan 8.240 nan 0.000 0.486 226 V N 0.519 120.181 119.914 -0.420 0.000 2.769 226 V HA 0.790 4.911 4.120 0.002 0.000 0.312 226 V C -1.050 174.649 176.094 -0.658 0.000 1.061 226 V CA -0.450 61.480 62.300 -0.617 0.000 0.931 226 V CB 1.267 32.475 31.823 -1.024 0.000 1.010 226 V HN 1.325 nan 8.190 nan 0.000 0.433 227 C N 5.368 124.127 119.300 -0.901 0.000 2.994 227 C HA 0.779 5.240 4.460 0.002 0.000 0.305 227 C C -0.735 173.640 174.990 -1.024 0.000 1.251 227 C CA -0.873 57.484 59.018 -1.102 0.000 1.478 227 C CB 1.473 28.073 27.740 -1.901 0.000 1.922 227 C HN 1.018 nan 8.230 nan 0.000 0.472 228 L N 2.086 122.874 121.223 -0.725 0.000 2.482 228 L HA 0.833 5.174 4.340 0.002 0.000 0.263 228 L C -0.910 175.810 176.870 -0.250 0.000 0.957 228 L CA -0.008 54.567 54.840 -0.441 0.000 0.836 228 L CB 1.593 43.367 42.059 -0.474 0.000 1.324 228 L HN 0.865 nan 8.230 nan 0.000 0.406 229 A N 2.688 125.496 122.820 -0.021 0.000 2.353 229 A HA 0.693 5.014 4.320 0.002 0.000 0.299 229 A C -1.826 175.793 177.584 0.058 0.000 1.089 229 A CA -0.578 51.489 52.037 0.051 0.000 0.736 229 A CB 1.131 20.205 19.000 0.124 0.000 1.195 229 A HN 0.650 nan 8.150 nan 0.000 0.447 230 D N 1.750 122.116 120.400 -0.056 0.000 2.256 230 D HA 0.528 5.169 4.640 0.002 0.000 0.246 230 D C 0.718 176.793 176.300 -0.376 0.000 1.042 230 D CA -0.107 53.811 54.000 -0.137 0.000 0.841 230 D CB 1.765 42.549 40.800 -0.027 0.000 1.223 230 D HN 0.352 nan 8.370 nan 0.000 0.470 231 A N 1.928 124.252 122.820 -0.828 0.000 2.121 231 A HA -0.128 4.193 4.320 0.002 0.000 0.218 231 A C 1.207 178.524 177.584 -0.445 0.000 1.154 231 A CA 0.787 52.241 52.037 -0.970 0.000 0.679 231 A CB -0.322 17.668 19.000 -1.684 0.000 0.795 231 A HN 0.524 nan 8.150 nan 0.000 0.458 232 D N -0.156 120.072 120.400 -0.287 0.000 2.363 232 D HA 0.019 4.660 4.640 0.002 0.000 0.226 232 D C 0.530 176.777 176.300 -0.088 0.000 1.020 232 D CA 0.780 54.691 54.000 -0.149 0.000 0.892 232 D CB 0.105 40.854 40.800 -0.086 0.000 0.900 232 D HN 0.475 nan 8.370 nan 0.000 0.531 233 K N 0.785 121.134 120.400 -0.085 0.000 2.934 233 K HA 0.119 4.440 4.320 0.002 0.000 0.210 233 K C -0.118 176.466 176.600 -0.028 0.000 1.122 233 K CA -0.432 55.839 56.287 -0.027 0.000 1.033 233 K CB 1.111 33.628 32.500 0.030 0.000 0.779 233 K HN -0.279 nan 8.250 nan 0.000 0.459 234 K N 0.419 120.783 120.400 -0.060 0.000 3.230 234 K HA -0.210 4.111 4.320 0.002 0.000 0.285 234 K C 0.146 176.744 176.600 -0.003 0.000 1.196 234 K CA 0.879 57.149 56.287 -0.027 0.000 0.838 234 K CB -1.927 30.580 32.500 0.011 0.000 1.262 234 K HN 0.690 nan 8.250 nan 0.000 0.492 235 M N -3.234 116.317 119.600 -0.083 0.000 2.818 235 M HA -0.261 4.220 4.480 0.002 0.000 0.204 235 M C 0.332 176.683 176.300 0.084 0.000 0.552 235 M CA 1.240 56.513 55.300 -0.044 0.000 0.687 235 M CB -1.684 30.990 32.600 0.123 0.000 2.512 235 M HN 0.389 nan 8.290 nan 0.000 0.563 236 A N 0.719 123.576 122.820 0.062 0.000 2.511 236 A HA 0.506 4.827 4.320 0.002 0.000 0.242 236 A C 0.325 177.978 177.584 0.114 0.000 1.069 236 A CA -0.118 51.981 52.037 0.104 0.000 0.763 236 A CB 0.383 19.434 19.000 0.084 0.000 1.001 236 A HN 0.277 nan 8.150 nan 0.000 0.498 237 V N 1.773 121.779 119.914 0.152 0.000 2.483 237 V HA 0.622 4.743 4.120 0.002 0.000 0.295 237 V C 0.631 176.756 176.094 0.051 0.000 1.035 237 V CA -0.158 62.221 62.300 0.132 0.000 0.896 237 V CB 1.325 33.318 31.823 0.283 0.000 0.986 237 V HN 1.159 nan 8.190 nan 0.000 0.447 238 A N 3.333 126.128 122.820 -0.041 0.000 2.317 238 A HA 0.845 5.166 4.320 0.002 0.000 0.327 238 A C -0.027 177.478 177.584 -0.132 0.000 1.178 238 A CA -0.408 51.613 52.037 -0.027 0.000 0.817 238 A CB 1.054 20.077 19.000 0.038 0.000 1.189 238 A HN 0.761 nan 8.150 nan 0.000 0.489 239 T N 1.896 116.396 114.554 -0.089 0.000 2.861 239 T HA 0.563 4.914 4.350 0.002 0.000 0.287 239 T C -1.290 173.346 174.700 -0.108 0.000 1.003 239 T CA -0.239 61.775 62.100 -0.143 0.000 0.977 239 T CB 1.227 70.040 68.868 -0.092 0.000 0.996 239 T HN 0.563 nan 8.240 nan 0.000 0.448 240 L N 3.014 124.141 121.223 -0.159 0.000 2.404 240 L HA 0.792 5.133 4.340 0.002 0.000 0.272 240 L C -0.444 176.362 176.870 -0.107 0.000 0.980 240 L CA -0.591 54.193 54.840 -0.093 0.000 0.836 240 L CB 1.167 43.195 42.059 -0.052 0.000 1.238 240 L HN 0.794 nan 8.230 nan 0.000 0.408 241 A N 3.474 126.254 122.820 -0.067 0.000 2.309 241 A HA 0.589 4.909 4.320 0.002 0.000 0.290 241 A C 0.278 177.819 177.584 -0.071 0.000 1.206 241 A CA -0.010 51.982 52.037 -0.076 0.000 0.850 241 A CB 0.328 19.290 19.000 -0.063 0.000 1.118 241 A HN 0.770 nan 8.150 nan 0.000 0.523 242 S N 1.351 117.000 115.700 -0.085 0.000 2.614 242 S HA 0.185 4.656 4.470 0.002 0.000 0.265 242 S C 0.749 175.278 174.600 -0.118 0.000 1.303 242 S CA -0.126 58.009 58.200 -0.110 0.000 1.000 242 S CB 0.627 63.781 63.200 -0.076 0.000 0.935 242 S HN 0.707 nan 8.310 nan 0.000 0.551 243 E N 0.180 120.289 120.200 -0.152 0.000 2.481 243 E HA 0.120 4.471 4.350 0.002 0.000 0.198 243 E C 0.539 177.091 176.600 -0.081 0.000 1.027 243 E CA 0.119 56.456 56.400 -0.106 0.000 0.900 243 E CB 0.622 30.259 29.700 -0.105 0.000 0.993 243 E HN 0.826 nan 8.360 nan 0.000 0.482 244 T N -2.524 111.976 114.554 -0.089 0.000 2.797 244 T HA 0.446 4.797 4.350 0.002 0.000 0.267 244 T C 0.450 175.107 174.700 -0.072 0.000 0.986 244 T CA -0.845 61.219 62.100 -0.059 0.000 0.999 244 T CB 0.489 69.337 68.868 -0.032 0.000 1.508 244 T HN -0.131 nan 8.240 nan 0.000 0.595 245 L N 1.592 122.772 121.223 -0.071 0.000 2.473 245 L HA 0.333 4.674 4.340 0.002 0.000 0.268 245 L C -2.142 174.690 176.870 -0.064 0.000 1.215 245 L CA -1.999 52.800 54.840 -0.069 0.000 0.823 245 L CB -0.255 41.783 42.059 -0.035 0.000 1.099 245 L HN 0.474 nan 8.230 nan 0.000 0.483 246 P HA 0.020 nan 4.420 nan 0.000 0.266 246 P C -0.768 176.532 177.300 -0.001 0.000 1.193 246 P CA 0.229 63.298 63.100 -0.052 0.000 0.770 246 P CB 0.429 32.031 31.700 -0.162 0.000 0.836 247 L N 2.965 124.191 121.223 0.004 0.000 2.343 247 L HA 0.306 4.646 4.340 0.002 0.000 0.275 247 L C 1.354 178.220 176.870 -0.007 0.000 1.056 247 L CA -0.327 54.501 54.840 -0.021 0.000 0.804 247 L CB 0.725 42.787 42.059 0.006 0.000 1.203 247 L HN 0.360 nan 8.230 nan 0.000 0.440 248 L N 1.960 123.124 121.223 -0.097 0.000 2.672 248 L HA 0.471 4.811 4.340 0.002 0.000 0.236 248 L C 0.376 177.245 176.870 -0.001 0.000 1.092 248 L CA 0.059 54.834 54.840 -0.110 0.000 0.887 248 L CB 0.485 42.354 42.059 -0.317 0.000 1.168 248 L HN 0.663 nan 8.230 nan 0.000 0.502 249 A N -0.007 122.810 122.820 -0.005 0.000 2.549 249 A HA 0.757 5.078 4.320 0.002 0.000 0.297 249 A C -1.553 176.033 177.584 0.004 0.000 1.061 249 A CA -0.437 51.611 52.037 0.019 0.000 0.690 249 A CB 2.553 21.566 19.000 0.021 0.000 1.287 249 A HN -0.185 nan 8.150 nan 0.000 0.402 250 V N 0.269 120.187 119.914 0.007 0.000 3.120 250 V HA 0.913 5.033 4.120 0.002 0.000 0.303 250 V C -0.845 175.236 176.094 -0.022 0.000 1.238 250 V CA 0.563 62.839 62.300 -0.040 0.000 1.008 250 V CB 2.304 34.078 31.823 -0.081 0.000 1.064 250 V HN 1.717 nan 8.190 nan 0.000 0.434 251 T N 3.817 118.326 114.554 -0.075 0.000 2.840 251 T HA 0.632 4.983 4.350 0.002 0.000 0.317 251 T C -1.617 173.051 174.700 -0.052 0.000 1.401 251 T CA -0.257 61.850 62.100 0.013 0.000 1.028 251 T CB 1.135 70.035 68.868 0.054 0.000 1.317 251 T HN 0.470 nan 8.240 nan 0.000 0.495 252 F N 3.098 123.069 119.950 0.035 0.000 2.384 252 F HA 0.454 4.981 4.527 0.001 0.000 0.338 252 F C 1.563 177.384 175.800 0.035 0.000 1.103 252 F CA -0.572 57.452 58.000 0.040 0.000 1.157 252 F CB 1.029 40.070 39.000 0.069 0.000 1.167 252 F HN 0.544 nan 8.300 nan 0.000 0.529 253 I N -1.344 119.342 120.570 0.192 0.000 4.227 253 I HA 0.334 4.505 4.170 0.002 0.000 0.334 253 I C 0.056 176.271 176.117 0.163 0.000 1.341 253 I CA 0.038 61.425 61.300 0.145 0.000 1.123 253 I CB 0.193 38.242 38.000 0.082 0.000 1.097 253 I HN 0.546 nan 8.210 nan 0.000 0.399 254 T N -3.790 110.892 114.554 0.213 0.000 2.693 254 T HA 0.297 4.648 4.350 0.002 0.000 0.304 254 T C 0.289 175.139 174.700 0.249 0.000 1.471 254 T CA -0.519 61.688 62.100 0.178 0.000 0.993 254 T CB 1.671 70.622 68.868 0.138 0.000 1.554 254 T HN -0.077 nan 8.240 nan 0.000 0.496 255 E N 0.487 120.788 120.200 0.169 0.000 2.268 255 E HA 0.045 4.396 4.350 0.002 0.000 0.195 255 E C 1.276 178.061 176.600 0.307 0.000 0.995 255 E CA 1.022 57.513 56.400 0.151 0.000 0.836 255 E CB -0.115 29.633 29.700 0.081 0.000 0.763 255 E HN 0.591 nan 8.360 nan 0.000 0.491 256 S N -0.344 115.532 115.700 0.293 0.000 2.650 256 S HA 0.214 4.685 4.470 0.002 0.000 0.240 256 S C -0.049 174.708 174.600 0.262 0.000 1.007 256 S CA -0.257 58.138 58.200 0.326 0.000 0.984 256 S CB 0.870 64.196 63.200 0.209 0.000 0.910 256 S HN -0.111 nan 8.310 nan 0.000 0.509 257 S N 1.594 117.439 115.700 0.242 0.000 2.557 257 S HA 0.632 5.102 4.470 0.002 0.000 0.291 257 S C -0.893 173.709 174.600 0.003 0.000 1.116 257 S CA -0.587 57.680 58.200 0.113 0.000 0.992 257 S CB 1.412 64.664 63.200 0.087 0.000 1.028 257 S HN 0.243 nan 8.310 nan 0.000 0.484 258 L N 2.538 123.704 121.223 -0.096 0.000 2.342 258 L HA 0.763 5.104 4.340 0.002 0.000 0.271 258 L C -0.974 175.844 176.870 -0.087 0.000 1.008 258 L CA -0.987 53.721 54.840 -0.220 0.000 0.818 258 L CB 1.885 43.735 42.059 -0.349 0.000 1.296 258 L HN 0.315 nan 8.230 nan 0.000 0.427 259 V N 1.892 121.704 119.914 -0.170 0.000 2.483 259 V HA 0.786 4.907 4.120 0.002 0.000 0.297 259 V C -0.166 175.817 176.094 -0.184 0.000 1.027 259 V CA -0.314 61.840 62.300 -0.243 0.000 0.855 259 V CB 1.601 33.067 31.823 -0.596 0.000 0.995 259 V HN 0.905 nan 8.190 nan 0.000 0.424 260 A N 4.048 126.847 122.820 -0.035 0.000 2.435 260 A HA 1.097 5.418 4.320 0.002 0.000 0.296 260 A C -0.436 177.149 177.584 0.001 0.000 1.147 260 A CA -0.124 51.917 52.037 0.007 0.000 0.775 260 A CB 2.142 21.211 19.000 0.115 0.000 1.340 260 A HN 1.653 nan 8.150 nan 0.000 0.427 261 A N -1.520 121.294 122.820 -0.010 0.000 2.599 261 A HA 0.951 5.271 4.320 0.002 0.000 0.290 261 A C -0.037 177.497 177.584 -0.083 0.000 1.101 261 A CA 0.243 52.259 52.037 -0.035 0.000 0.674 261 A CB 0.826 19.817 19.000 -0.014 0.000 1.277 261 A HN 2.582 nan 8.150 nan 0.000 0.419 262 G N -1.056 107.655 108.800 -0.147 0.000 2.623 262 G HA2 0.328 4.289 3.960 0.002 0.000 0.085 262 G HA3 0.328 4.289 3.960 0.002 0.000 0.085 262 G C 0.193 174.929 174.900 -0.274 0.000 1.116 262 G CA 0.253 45.207 45.100 -0.243 0.000 1.200 262 G HN 0.712 nan 8.290 nan 0.000 0.556 263 H N 1.001 119.995 119.070 -0.126 0.000 2.524 263 H HA 0.038 4.595 4.556 0.001 0.000 0.282 263 H C 1.619 176.852 175.328 -0.158 0.000 1.016 263 H CA 1.362 57.344 56.048 -0.111 0.000 1.270 263 H CB 0.284 29.999 29.762 -0.079 0.000 1.394 263 H HN 0.289 nan 8.280 nan 0.000 0.568 264 D N -0.258 120.021 120.400 -0.203 0.000 2.224 264 D HA -0.053 4.588 4.640 0.002 0.000 0.205 264 D C 1.166 177.235 176.300 -0.386 0.000 0.965 264 D CA 0.699 54.442 54.000 -0.429 0.000 0.852 264 D CB 0.197 40.384 40.800 -1.021 0.000 0.947 264 D HN 0.341 nan 8.370 nan 0.000 0.494 265 C N -1.186 117.958 119.300 -0.260 0.000 5.094 265 C HA -0.178 4.283 4.460 0.002 0.000 0.230 265 C C -0.133 174.959 174.990 0.171 0.000 1.190 265 C CA -0.240 58.780 59.018 0.004 0.000 1.390 265 C CB -2.837 24.980 27.740 0.128 0.000 1.816 265 C HN 0.379 nan 8.230 nan 0.000 0.654 266 F N -0.870 119.166 119.950 0.144 0.000 2.588 266 F HA 0.878 5.406 4.527 0.001 0.000 0.310 266 F C -2.703 173.111 175.800 0.023 0.000 1.082 266 F CA -3.327 54.751 58.000 0.130 0.000 0.929 266 F CB 0.371 39.441 39.000 0.116 0.000 1.254 266 F HN -0.150 nan 8.300 nan 0.000 0.455 267 P HA 0.387 nan 4.420 nan 0.000 0.275 267 P C -0.895 176.458 177.300 0.088 0.000 1.228 267 P CA -0.199 62.893 63.100 -0.014 0.000 0.786 267 P CB 2.058 33.553 31.700 -0.341 0.000 0.927 268 V N 0.166 120.099 119.914 0.031 0.000 3.102 268 V HA 0.666 4.787 4.120 0.002 0.000 0.312 268 V C -0.715 175.237 176.094 -0.236 0.000 1.135 268 V CA -1.267 61.014 62.300 -0.032 0.000 1.022 268 V CB 1.826 33.723 31.823 0.124 0.000 1.056 268 V HN 0.405 nan 8.190 nan 0.000 0.436 269 L N 1.732 122.692 121.223 -0.438 0.000 2.329 269 L HA 0.832 5.173 4.340 0.002 0.000 0.279 269 L C -1.360 175.163 176.870 -0.579 0.000 1.014 269 L CA -0.238 54.368 54.840 -0.390 0.000 0.814 269 L CB 1.335 43.216 42.059 -0.296 0.000 1.257 269 L HN 0.665 nan 8.230 nan 0.000 0.424 270 F N 2.140 122.044 119.950 -0.076 0.000 2.547 270 F HA 0.665 5.193 4.527 0.001 0.000 0.316 270 F C 0.171 175.947 175.800 -0.041 0.000 1.121 270 F CA -0.492 57.487 58.000 -0.035 0.000 0.911 270 F CB 2.481 41.456 39.000 -0.040 0.000 1.179 270 F HN 0.580 nan 8.300 nan 0.000 0.443 271 T N -0.521 114.139 114.554 0.178 0.000 2.912 271 T HA 0.551 4.902 4.350 0.002 0.000 0.288 271 T C -1.597 173.233 174.700 0.216 0.000 1.030 271 T CA -0.764 61.422 62.100 0.144 0.000 1.020 271 T CB 1.931 70.840 68.868 0.069 0.000 1.056 271 T HN 0.466 nan 8.240 nan 0.000 0.480 272 Y N 1.448 121.786 120.300 0.063 0.000 2.364 272 Y HA 0.479 5.030 4.550 0.002 0.000 0.340 272 Y C -0.760 175.169 175.900 0.050 0.000 0.975 272 Y CA -1.543 56.591 58.100 0.057 0.000 1.089 272 Y CB 1.653 40.159 38.460 0.077 0.000 1.192 272 Y HN 0.801 nan 8.280 nan 0.000 0.454 273 D N 4.010 124.169 120.400 -0.403 0.000 2.456 273 D HA 0.062 4.703 4.640 0.002 0.000 0.219 273 D C 0.874 176.688 176.300 -0.811 0.000 1.126 273 D CA 0.322 54.066 54.000 -0.427 0.000 0.890 273 D CB 1.506 42.190 40.800 -0.193 0.000 1.025 273 D HN 0.771 nan 8.370 nan 0.000 0.511 274 S N 3.129 118.366 115.700 -0.771 0.000 2.374 274 S HA -0.224 4.247 4.470 0.002 0.000 0.227 274 S C 1.868 176.294 174.600 -0.291 0.000 1.037 274 S CA 1.685 59.529 58.200 -0.594 0.000 1.024 274 S CB 0.077 63.137 63.200 -0.234 0.000 0.861 274 S HN 0.577 nan 8.310 nan 0.000 0.456 275 A N 1.407 124.102 122.820 -0.207 0.000 1.835 275 A HA 0.252 4.573 4.320 0.002 0.000 0.215 275 A C 2.456 179.984 177.584 -0.093 0.000 1.199 275 A CA 1.848 53.817 52.037 -0.113 0.000 0.615 275 A CB -1.476 17.473 19.000 -0.084 0.000 0.838 275 A HN 0.867 nan 8.150 nan 0.000 0.444 276 A N -1.658 121.101 122.820 -0.103 0.000 2.167 276 A HA 0.388 4.709 4.320 0.002 0.000 0.214 276 A C 1.774 179.337 177.584 -0.034 0.000 1.151 276 A CA 1.266 53.270 52.037 -0.055 0.000 0.735 276 A CB -1.164 17.810 19.000 -0.042 0.000 0.802 276 A HN 2.075 nan 8.150 nan 0.000 0.467 277 G N -0.417 108.332 108.800 -0.085 0.000 2.295 277 G HA2 -0.285 3.676 3.960 0.002 0.000 0.287 277 G HA3 -0.285 3.676 3.960 0.002 0.000 0.287 277 G C -0.017 174.981 174.900 0.163 0.000 1.055 277 G CA 0.896 46.038 45.100 0.069 0.000 0.922 277 G HN 0.831 nan 8.290 nan 0.000 0.503 278 K N -0.676 119.775 120.400 0.085 0.000 2.385 278 K HA 0.789 5.110 4.320 0.002 0.000 0.248 278 K C -0.260 176.462 176.600 0.204 0.000 0.955 278 K CA -1.161 55.200 56.287 0.124 0.000 0.816 278 K CB 1.272 33.802 32.500 0.050 0.000 1.250 278 K HN 0.115 nan 8.250 nan 0.000 0.434 279 L N 1.775 123.106 121.223 0.179 0.000 2.325 279 L HA 0.467 4.808 4.340 0.002 0.000 0.278 279 L C -0.580 176.394 176.870 0.173 0.000 1.023 279 L CA -0.509 54.444 54.840 0.189 0.000 0.811 279 L CB 2.133 44.239 42.059 0.078 0.000 1.249 279 L HN 0.672 nan 8.230 nan 0.000 0.431 280 S N 1.496 117.325 115.700 0.216 0.000 2.599 280 S HA 0.529 5.000 4.470 0.002 0.000 0.287 280 S C -1.278 173.505 174.600 0.305 0.000 1.105 280 S CA -0.441 57.890 58.200 0.217 0.000 0.899 280 S CB 1.945 65.215 63.200 0.115 0.000 1.100 280 S HN 0.354 nan 8.310 nan 0.000 0.482 281 F N 1.962 121.961 119.950 0.081 0.000 2.361 281 F HA 0.645 5.173 4.527 0.001 0.000 0.364 281 F C 0.668 176.389 175.800 -0.133 0.000 1.117 281 F CA -0.638 57.307 58.000 -0.091 0.000 1.071 281 F CB 0.621 39.594 39.000 -0.045 0.000 1.188 281 F HN 0.619 nan 8.300 nan 0.000 0.464 282 G N 4.411 112.748 108.800 -0.772 0.000 4.144 282 G HA2 0.353 4.314 3.960 0.002 0.000 0.297 282 G HA3 0.353 4.314 3.960 0.002 0.000 0.297 282 G C 0.511 174.878 174.900 -0.889 0.000 1.090 282 G CA -0.027 44.681 45.100 -0.654 0.000 0.870 282 G HN 1.028 nan 8.290 nan 0.000 0.532 283 G N -0.351 107.388 108.800 -1.768 0.000 2.631 283 G HA2 0.413 4.374 3.960 0.002 0.000 0.271 283 G HA3 0.413 4.374 3.960 0.002 0.000 0.271 283 G C 0.305 174.884 174.900 -0.535 0.000 1.302 283 G CA -0.384 44.005 45.100 -1.185 0.000 1.002 283 G HN 0.403 nan 8.290 nan 0.000 0.519 284 R N -1.390 118.984 120.500 -0.211 0.000 2.011 284 R HA -0.116 4.225 4.340 0.002 0.000 0.379 284 R C 0.532 176.726 176.300 -0.177 0.000 1.107 284 R CA 0.203 56.185 56.100 -0.197 0.000 0.754 284 R CB -1.565 28.579 30.300 -0.259 0.000 2.460 284 R HN 0.575 nan 8.270 nan 0.000 0.482 285 L N -0.009 121.139 121.223 -0.124 0.000 2.556 285 L HA 0.159 4.500 4.340 0.002 0.000 0.226 285 L C 0.952 177.836 176.870 0.023 0.000 1.089 285 L CA -0.030 54.770 54.840 -0.067 0.000 0.864 285 L CB 0.101 42.113 42.059 -0.078 0.000 1.067 285 L HN 0.212 nan 8.230 nan 0.000 0.477 286 D N 2.100 122.504 120.400 0.008 0.000 2.499 286 D HA 0.258 4.899 4.640 0.002 0.000 0.225 286 D C -0.418 175.910 176.300 0.046 0.000 1.124 286 D CA -0.125 54.001 54.000 0.211 0.000 0.938 286 D CB 0.734 41.750 40.800 0.360 0.000 1.014 286 D HN -0.059 nan 8.370 nan 0.000 0.517 287 V N 2.491 122.430 119.914 0.043 0.000 2.472 287 V HA 0.695 4.816 4.120 0.002 0.000 0.290 287 V C -1.600 174.501 176.094 0.010 0.000 1.037 287 V CA -1.347 60.940 62.300 -0.021 0.000 0.908 287 V CB 0.877 32.678 31.823 -0.037 0.000 0.985 287 V HN 0.323 nan 8.190 nan 0.000 0.454 320 G N -0.704 108.107 108.800 0.018 0.000 5.364 320 G HA2 0.511 4.472 3.960 0.002 0.000 0.220 320 G HA3 0.511 4.472 3.960 0.002 0.000 0.220 320 G C -0.713 174.206 174.900 0.032 0.000 0.838 320 G CA -0.033 45.079 45.100 0.020 0.000 0.727 320 G HN 0.540 nan 8.290 nan 0.000 0.303 321 L N 1.025 122.271 121.223 0.038 0.000 2.332 321 L HA 0.542 4.883 4.340 0.002 0.000 0.269 321 L C 0.690 177.593 176.870 0.054 0.000 1.016 321 L CA -0.768 54.110 54.840 0.063 0.000 0.809 321 L CB 1.497 43.611 42.059 0.091 0.000 1.280 321 L HN 0.265 nan 8.230 nan 0.000 0.447 322 D N -2.417 118.029 120.400 0.078 0.000 2.363 322 D HA 0.043 4.684 4.640 0.002 0.000 0.214 322 D C 0.333 176.683 176.300 0.084 0.000 1.093 322 D CA -0.118 53.916 54.000 0.058 0.000 0.837 322 D CB 0.241 41.067 40.800 0.043 0.000 0.948 322 D HN 0.386 nan 8.370 nan 0.000 0.507 323 S N -0.715 115.070 115.700 0.143 0.000 2.687 323 S HA 0.361 4.832 4.470 0.002 0.000 0.283 323 S C 0.897 175.571 174.600 0.123 0.000 1.170 323 S CA -0.847 57.480 58.200 0.213 0.000 1.008 323 S CB 1.571 64.995 63.200 0.374 0.000 1.026 323 S HN -0.045 nan 8.310 nan 0.000 0.541 324 L N 0.822 122.133 121.223 0.147 0.000 2.027 324 L HA 0.056 4.397 4.340 0.002 0.000 0.206 324 L C 1.186 177.958 176.870 -0.163 0.000 1.074 324 L CA 1.600 56.392 54.840 -0.081 0.000 0.745 324 L CB -0.838 41.202 42.059 -0.032 0.000 0.898 324 L HN 0.683 nan 8.230 nan 0.000 0.433 325 H N 0.351 119.587 119.070 0.277 0.000 2.652 325 H HA 0.127 4.683 4.556 0.001 0.000 0.349 325 H C 0.729 176.157 175.328 0.167 0.000 1.099 325 H CA -0.006 56.240 56.048 0.330 0.000 1.417 325 H CB 1.250 31.224 29.762 0.354 0.000 1.457 325 H HN -0.017 nan 8.280 nan 0.000 0.568 326 K N 1.592 122.152 120.400 0.266 0.000 2.352 326 K HA 0.089 4.410 4.320 0.002 0.000 0.194 326 K C 0.556 177.247 176.600 0.151 0.000 1.038 326 K CA 0.196 56.574 56.287 0.151 0.000 1.023 326 K CB 0.604 33.158 32.500 0.091 0.000 0.840 326 K HN 0.494 nan 8.250 nan 0.000 0.519 327 N N -0.303 118.505 118.700 0.181 0.000 2.761 327 N HA 0.204 4.945 4.740 0.002 0.000 0.283 327 N C -0.989 174.581 175.510 0.100 0.000 1.377 327 N CA -0.441 52.684 53.050 0.125 0.000 0.791 327 N CB 1.602 40.152 38.487 0.105 0.000 1.540 327 N HN -0.262 nan 8.380 nan 0.000 0.539 328 S N 0.019 115.758 115.700 0.066 0.000 2.552 328 S HA 0.096 4.567 4.470 0.002 0.000 0.289 328 S C 0.069 174.605 174.600 -0.107 0.000 1.304 328 S CA -0.404 57.782 58.200 -0.024 0.000 1.063 328 S CB 0.328 63.492 63.200 -0.059 0.000 0.848 328 S HN 0.252 nan 8.310 nan 0.000 0.499 329 V N 3.779 123.602 119.914 -0.152 0.000 2.432 329 V HA 0.198 4.319 4.120 0.002 0.000 0.271 329 V C 1.083 177.082 176.094 -0.157 0.000 1.046 329 V CA 0.098 62.288 62.300 -0.183 0.000 0.945 329 V CB 1.079 32.835 31.823 -0.113 0.000 0.992 329 V HN 1.087 nan 8.190 nan 0.000 0.471 330 S N 2.920 118.553 115.700 -0.113 0.000 2.559 330 S HA 0.282 4.753 4.470 0.002 0.000 0.226 330 S C 0.190 174.774 174.600 -0.026 0.000 1.000 330 S CA -0.286 57.856 58.200 -0.097 0.000 0.948 330 S CB 0.269 63.413 63.200 -0.093 0.000 0.870 330 S HN 0.738 nan 8.310 nan 0.000 0.497 331 Q N 0.083 119.905 119.800 0.037 0.000 2.353 331 Q HA 0.668 5.009 4.340 0.002 0.000 0.275 331 Q C -2.281 173.849 176.000 0.217 0.000 1.029 331 Q CA -0.742 55.122 55.803 0.101 0.000 0.848 331 Q CB 2.176 30.964 28.738 0.084 0.000 1.390 331 Q HN 0.481 nan 8.270 nan 0.000 0.401 332 I N 2.265 122.959 120.570 0.208 0.000 2.656 332 I HA 0.608 4.778 4.170 0.002 0.000 0.292 332 I C -1.568 174.715 176.117 0.277 0.000 1.144 332 I CA -0.298 61.163 61.300 0.268 0.000 1.038 332 I CB 2.091 40.160 38.000 0.115 0.000 1.244 332 I HN 0.791 nan 8.210 nan 0.000 0.420 333 S N 5.794 121.727 115.700 0.389 0.000 2.569 333 S HA 0.604 5.075 4.470 0.002 0.000 0.280 333 S C -1.014 173.767 174.600 0.300 0.000 1.111 333 S CA -0.751 57.653 58.200 0.340 0.000 0.887 333 S CB 1.894 65.373 63.200 0.466 0.000 1.095 333 S HN 0.385 nan 8.310 nan 0.000 0.476 334 V N 3.795 123.845 119.914 0.227 0.000 2.470 334 V HA 0.162 4.283 4.120 0.002 0.000 0.276 334 V C 1.088 177.244 176.094 0.103 0.000 1.040 334 V CA -0.081 62.336 62.300 0.194 0.000 1.008 334 V CB 0.396 32.317 31.823 0.164 0.000 0.990 334 V HN 0.939 nan 8.190 nan 0.000 0.477 335 L N 3.881 125.129 121.223 0.041 0.000 2.102 335 L HA 0.113 4.454 4.340 0.002 0.000 0.202 335 L C 0.914 177.731 176.870 -0.088 0.000 1.076 335 L CA 0.981 55.731 54.840 -0.150 0.000 0.761 335 L CB 0.312 42.211 42.059 -0.266 0.000 0.921 335 L HN 0.849 nan 8.230 nan 0.000 0.444 336 S N -2.832 112.858 115.700 -0.015 0.000 2.547 336 S HA 0.606 5.077 4.470 0.002 0.000 0.270 336 S C 0.126 174.750 174.600 0.040 0.000 1.150 336 S CA -0.126 58.074 58.200 0.001 0.000 0.850 336 S CB 1.887 65.072 63.200 -0.025 0.000 1.118 336 S HN 0.362 nan 8.310 nan 0.000 0.461 337 G N 0.223 109.047 108.800 0.040 0.000 2.176 337 G HA2 0.325 4.286 3.960 0.002 0.000 0.232 337 G HA3 0.325 4.286 3.960 0.002 0.000 0.232 337 G C 1.502 176.442 174.900 0.067 0.000 0.986 337 G CA 0.519 45.651 45.100 0.053 0.000 0.643 337 G HN 2.603 nan 8.290 nan 0.000 0.522 338 G N -0.274 108.568 108.800 0.071 0.000 2.692 338 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 338 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 338 G C 0.544 175.508 174.900 0.106 0.000 1.340 338 G CA 0.716 45.866 45.100 0.083 0.000 0.896 338 G HN 0.973 nan 8.290 nan 0.000 0.570 339 K N 0.267 120.734 120.400 0.111 0.000 2.404 339 K HA 0.373 4.694 4.320 0.002 0.000 0.194 339 K C 2.508 179.182 176.600 0.123 0.000 1.023 339 K CA 0.851 57.222 56.287 0.141 0.000 1.094 339 K CB 0.210 32.803 32.500 0.156 0.000 0.841 339 K HN 0.600 nan 8.250 nan 0.000 0.523 340 A N 1.142 124.014 122.820 0.087 0.000 1.984 340 A HA 0.016 4.337 4.320 0.002 0.000 0.214 340 A C 1.120 178.752 177.584 0.080 0.000 1.173 340 A CA 0.973 53.053 52.037 0.071 0.000 0.673 340 A CB 0.270 19.298 19.000 0.046 0.000 0.830 340 A HN 0.036 nan 8.150 nan 0.000 0.453 341 K N -0.271 120.178 120.400 0.081 0.000 3.200 341 K HA 0.190 4.511 4.320 0.002 0.000 0.179 341 K C -1.089 175.563 176.600 0.086 0.000 1.153 341 K CA -0.377 55.957 56.287 0.078 0.000 0.836 341 K CB -0.293 32.242 32.500 0.058 0.000 1.051 341 K HN 0.227 nan 8.250 nan 0.000 0.594 342 C N 2.133 121.500 119.300 0.111 0.000 2.633 342 C HA 0.329 4.790 4.460 0.002 0.000 0.415 342 C C 1.587 176.659 174.990 0.136 0.000 1.393 342 C CA 0.733 59.832 59.018 0.134 0.000 1.700 342 C CB -0.679 27.167 27.740 0.177 0.000 2.541 342 C HN 0.845 nan 8.230 nan 0.000 0.603 343 S N 3.802 119.569 115.700 0.111 0.000 2.514 343 S HA 0.231 4.702 4.470 0.002 0.000 0.223 343 S C 0.228 174.876 174.600 0.080 0.000 1.046 343 S CA -0.014 58.237 58.200 0.085 0.000 0.914 343 S CB 0.026 63.254 63.200 0.046 0.000 0.807 343 S HN 0.907 nan 8.310 nan 0.000 0.497 344 Q N 0.264 120.117 119.800 0.088 0.000 2.315 344 Q HA 0.594 4.935 4.340 0.002 0.000 0.273 344 Q C -1.847 174.240 176.000 0.145 0.000 1.053 344 Q CA -0.763 55.061 55.803 0.035 0.000 0.817 344 Q CB 2.609 31.320 28.738 -0.045 0.000 1.326 344 Q HN 0.528 nan 8.270 nan 0.000 0.423 345 F N -1.286 118.745 119.950 0.135 0.000 2.613 345 F HA 0.817 5.345 4.527 0.001 0.000 0.314 345 F C -0.994 174.964 175.800 0.264 0.000 1.075 345 F CA -1.291 56.801 58.000 0.154 0.000 0.945 345 F CB 1.028 40.116 39.000 0.147 0.000 1.310 345 F HN 0.574 nan 8.300 nan 0.000 0.467 346 C N 2.078 121.679 119.300 0.501 0.000 2.493 346 C HA 0.933 5.394 4.460 0.002 0.000 0.326 346 C C -0.524 174.803 174.990 0.561 0.000 1.200 346 C CA 0.285 59.567 59.018 0.440 0.000 1.739 346 C CB 1.023 28.925 27.740 0.270 0.000 2.300 346 C HN 1.160 nan 8.230 nan 0.000 0.500 347 T N 1.864 116.747 114.554 0.549 0.000 2.937 347 T HA 0.644 4.995 4.350 0.002 0.000 0.297 347 T C -0.496 174.400 174.700 0.328 0.000 0.991 347 T CA -0.313 62.083 62.100 0.495 0.000 0.990 347 T CB 1.080 70.347 68.868 0.665 0.000 0.991 347 T HN 0.967 nan 8.240 nan 0.000 0.440 348 T N 0.596 115.261 114.554 0.187 0.000 2.888 348 T HA 0.896 5.246 4.350 0.002 0.000 0.284 348 T C 0.370 175.041 174.700 -0.050 0.000 1.017 348 T CA -0.634 61.520 62.100 0.090 0.000 1.022 348 T CB 1.795 70.757 68.868 0.155 0.000 1.013 348 T HN 1.124 nan 8.240 nan 0.000 0.465 349 G N 0.386 109.121 108.800 -0.108 0.000 2.921 349 G HA2 0.501 4.462 3.960 0.002 0.000 0.291 349 G HA3 0.501 4.462 3.960 0.002 0.000 0.291 349 G C 0.248 175.131 174.900 -0.027 0.000 1.370 349 G CA -1.100 43.917 45.100 -0.138 0.000 0.847 349 G HN 0.699 nan 8.290 nan 0.000 0.532 350 M N 0.882 120.473 119.600 -0.015 0.000 2.686 350 M HA 0.067 4.548 4.480 0.002 0.000 0.246 350 M C 1.309 177.646 176.300 0.061 0.000 1.096 350 M CA 0.777 56.090 55.300 0.021 0.000 1.076 350 M CB 0.012 32.627 32.600 0.025 0.000 1.504 350 M HN 0.614 nan 8.290 nan 0.000 0.524 351 D N -1.209 119.254 120.400 0.106 0.000 2.360 351 D HA 0.106 4.747 4.640 0.002 0.000 0.210 351 D C 1.294 177.681 176.300 0.144 0.000 1.047 351 D CA 0.796 54.891 54.000 0.157 0.000 0.854 351 D CB -0.168 40.793 40.800 0.267 0.000 0.936 351 D HN 0.340 nan 8.370 nan 0.000 0.514 352 G N -0.519 108.342 108.800 0.101 0.000 2.141 352 G HA2 -0.122 3.839 3.960 0.002 0.000 0.242 352 G HA3 -0.122 3.839 3.960 0.002 0.000 0.242 352 G C 0.541 175.471 174.900 0.050 0.000 0.982 352 G CA 0.002 45.141 45.100 0.065 0.000 0.662 352 G HN 0.795 nan 8.290 nan 0.000 0.527 353 G N -0.903 107.951 108.800 0.090 0.000 2.410 353 G HA2 0.687 4.648 3.960 0.002 0.000 0.330 353 G HA3 0.687 4.648 3.960 0.002 0.000 0.330 353 G C -0.299 174.608 174.900 0.011 0.000 1.142 353 G CA -0.354 44.645 45.100 -0.167 0.000 0.902 353 G HN 0.472 nan 8.290 nan 0.000 0.491 354 M N 1.340 120.805 119.600 -0.224 0.000 2.259 354 M HA 0.526 5.007 4.480 0.002 0.000 0.304 354 M C -1.173 175.058 176.300 -0.115 0.000 1.019 354 M CA -0.549 54.754 55.300 0.005 0.000 0.922 354 M CB 1.723 34.393 32.600 0.117 0.000 1.600 354 M HN 0.327 nan 8.290 nan 0.000 0.433 355 S N 5.841 121.600 115.700 0.099 0.000 2.605 355 S HA 0.646 5.117 4.470 0.002 0.000 0.308 355 S C -0.442 174.068 174.600 -0.151 0.000 1.113 355 S CA -0.600 57.531 58.200 -0.115 0.000 1.049 355 S CB 1.348 64.475 63.200 -0.122 0.000 1.001 355 S HN 0.691 nan 8.310 nan 0.000 0.480 356 I N 2.969 123.356 120.570 -0.304 0.000 2.331 356 I HA 0.373 4.544 4.170 0.002 0.000 0.292 356 I C -1.062 174.737 176.117 -0.531 0.000 0.998 356 I CA -0.419 60.736 61.300 -0.241 0.000 1.267 356 I CB 0.900 38.836 38.000 -0.106 0.000 1.386 356 I HN 0.575 nan 8.210 nan 0.000 0.476 357 W N 4.958 126.004 121.300 -0.423 0.000 2.587 357 W HA 0.340 5.001 4.660 0.002 0.000 0.324 357 W C -0.155 176.059 176.519 -0.509 0.000 1.040 357 W CA -0.605 56.386 57.345 -0.589 0.000 1.222 357 W CB 0.979 29.712 29.460 -1.213 0.000 1.381 357 W HN 0.325 nan 8.180 nan 0.000 0.483 358 D N 2.408 122.766 120.400 -0.070 0.000 2.373 358 D HA 0.134 4.775 4.640 0.002 0.000 0.227 358 D C 0.950 177.267 176.300 0.028 0.000 1.091 358 D CA -0.085 53.894 54.000 -0.035 0.000 0.840 358 D CB 2.025 42.809 40.800 -0.027 0.000 1.060 358 D HN 0.237 nan 8.370 nan 0.000 0.502 359 V N 5.530 125.482 119.914 0.063 0.000 2.380 359 V HA -0.295 3.826 4.120 0.002 0.000 0.251 359 V C 2.581 178.726 176.094 0.085 0.000 1.063 359 V CA 2.293 64.670 62.300 0.129 0.000 1.055 359 V CB -0.674 31.248 31.823 0.165 0.000 0.657 359 V HN 0.633 nan 8.190 nan 0.000 0.455 360 R N 0.182 120.716 120.500 0.056 0.000 2.093 360 R HA -0.065 4.276 4.340 0.002 0.000 0.224 360 R C 2.267 178.587 176.300 0.033 0.000 1.101 360 R CA 1.686 57.810 56.100 0.039 0.000 0.979 360 R CB -0.729 29.588 30.300 0.027 0.000 0.877 360 R HN 0.381 nan 8.270 nan 0.000 0.441 361 S N 1.467 117.186 115.700 0.031 0.000 2.383 361 S HA -0.032 4.439 4.470 0.002 0.000 0.229 361 S C 1.895 176.521 174.600 0.043 0.000 1.030 361 S CA 1.321 59.537 58.200 0.027 0.000 1.002 361 S CB -0.219 62.991 63.200 0.016 0.000 0.829 361 S HN 0.278 nan 8.310 nan 0.000 0.467 362 L N 0.963 122.227 121.223 0.068 0.000 2.141 362 L HA -0.063 4.278 4.340 0.002 0.000 0.209 362 L C 2.380 179.276 176.870 0.043 0.000 1.094 362 L CA 1.113 56.001 54.840 0.079 0.000 0.763 362 L CB -0.495 41.635 42.059 0.119 0.000 0.908 362 L HN 0.332 nan 8.230 nan 0.000 0.437 363 E N -0.445 119.777 120.200 0.037 0.000 2.216 363 E HA -0.099 4.252 4.350 0.002 0.000 0.192 363 E C 2.254 178.860 176.600 0.010 0.000 0.988 363 E CA 0.946 57.357 56.400 0.019 0.000 0.834 363 E CB 0.155 29.868 29.700 0.022 0.000 0.772 363 E HN 0.378 nan 8.360 nan 0.000 0.479 364 S N 0.877 116.585 115.700 0.014 0.000 2.362 364 S HA -0.059 4.412 4.470 0.002 0.000 0.221 364 S C 2.165 176.768 174.600 0.005 0.000 1.032 364 S CA 0.806 59.010 58.200 0.007 0.000 0.973 364 S CB -0.055 63.150 63.200 0.008 0.000 0.849 364 S HN 0.338 nan 8.310 nan 0.000 0.465 365 A N 0.739 123.565 122.820 0.010 0.000 1.933 365 A HA 0.108 4.429 4.320 0.002 0.000 0.218 365 A C 0.595 178.178 177.584 -0.001 0.000 1.175 365 A CA 1.043 53.085 52.037 0.008 0.000 0.628 365 A CB -0.302 18.709 19.000 0.020 0.000 0.814 365 A HN 0.376 nan 8.150 nan 0.000 0.444 366 L N 0.822 122.043 121.223 -0.004 0.000 2.356 366 L HA 0.240 4.581 4.340 0.002 0.000 0.264 366 L C 1.347 178.204 176.870 -0.021 0.000 1.029 366 L CA -0.341 54.488 54.840 -0.020 0.000 0.897 366 L CB 1.498 43.537 42.059 -0.033 0.000 1.256 366 L HN 0.305 nan 8.230 nan 0.000 0.444 367 K N 1.006 121.394 120.400 -0.019 0.000 2.362 367 K HA -0.119 4.202 4.320 0.002 0.000 0.200 367 K C 0.205 176.790 176.600 -0.024 0.000 1.046 367 K CA 1.359 57.636 56.287 -0.018 0.000 0.952 367 K CB -0.018 32.473 32.500 -0.014 0.000 0.753 367 K HN 0.606 nan 8.250 nan 0.000 0.466 368 D N 0.629 121.009 120.400 -0.034 0.000 2.336 368 D HA 0.093 4.734 4.640 0.002 0.000 0.228 368 D C 0.199 176.465 176.300 -0.057 0.000 1.120 368 D CA -0.475 53.500 54.000 -0.041 0.000 0.839 368 D CB -0.147 40.627 40.800 -0.044 0.000 0.932 368 D HN 0.062 nan 8.370 nan 0.000 0.509 369 L N -0.150 121.041 121.223 -0.055 0.000 2.357 369 L HA 0.525 4.866 4.340 0.002 0.000 0.273 369 L C 1.031 177.870 176.870 -0.051 0.000 1.080 369 L CA -0.165 54.634 54.840 -0.069 0.000 0.803 369 L CB 0.991 43.013 42.059 -0.062 0.000 1.174 369 L HN 0.021 nan 8.230 nan 0.000 0.443 370 K N 4.029 124.392 120.400 -0.062 0.000 3.502 370 K HA 0.649 4.970 4.320 0.002 0.000 0.163 370 K C 0.245 176.834 176.600 -0.019 0.000 1.142 370 K CA 0.793 57.057 56.287 -0.038 0.000 1.539 370 K CB -0.605 31.870 32.500 -0.042 0.000 2.125 370 K HN 0.683 nan 8.250 nan 0.000 0.491 371 I N 0.017 120.579 120.570 -0.013 0.000 6.447 371 I HA -0.104 4.067 4.170 0.002 0.000 0.308 371 I C -0.669 175.466 176.117 0.029 0.000 1.825 371 I CA -0.063 61.244 61.300 0.012 0.000 2.037 371 I CB -1.409 36.606 38.000 0.025 0.000 3.490 371 I HN 0.687 nan 8.210 nan 0.000 0.169 372 V N 0.000 119.943 119.914 0.048 0.000 2.409 372 V HA 0.000 4.121 4.120 0.002 0.000 0.244 372 V CA 0.000 62.338 62.300 0.064 0.000 1.235 372 V CB 0.000 31.856 31.823 0.056 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556