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 3okp_1_A DATA FIRST_RESID 4 DATA SEQUENCE SRKTLVVTND FPPRIGGIQS YLRDFIATQD PESIVVFAST QNAEEAHAYD DATA SEQUENCE KTLDYEVIRW PRSVMLPTPT TAHAMAEIIR EREIDNVWFG AAAPLALMAG DATA SEQUENCE TAKQAGASKV IASTHGHEVG WSMLPGSRQS LRKIGTEVDV LTYISQYTLR DATA SEQUENCE RFKSAFGSHP TFEHLPSGVD VKRFTPATPE DKSATRKKLG FTDTTPVIAC DATA SEQUENCE NSRLVPRKGQ DSLIKAMPQV IAARPDAQLL IVGSGRYEST LRRLATDVSQ DATA SEQUENCE NVKFLGRLEY QDMINTLAAA DIFAMPARTR GGGLDVEGLG IVYLEAQACG DATA SEQUENCE VPVIAGTSGG APETVTPATG LVVEGSDVDK LSELLIELLD DPIRRAAMGA DATA SEQUENCE AGRAHVEAEW SWEIMGERLT NILQSEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.020 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 R N 2.336 122.820 120.500 -0.026 0.000 2.438 5 R HA 0.364 4.697 4.340 -0.013 0.000 0.287 5 R C -0.190 176.094 176.300 -0.027 0.000 1.077 5 R CA -0.375 55.707 56.100 -0.030 0.000 1.034 5 R CB 0.724 31.000 30.300 -0.041 0.000 0.993 5 R HN 0.510 nan 8.270 nan 0.000 0.459 6 K N 1.223 121.609 120.400 -0.025 0.000 2.159 6 K HA 0.238 4.550 4.320 -0.013 0.000 0.266 6 K C -0.971 175.617 176.600 -0.021 0.000 0.975 6 K CA -0.287 55.988 56.287 -0.019 0.000 0.865 6 K CB 1.479 33.969 32.500 -0.016 0.000 1.087 6 K HN 0.429 nan 8.250 nan 0.000 0.446 7 T N 3.853 118.402 114.554 -0.009 0.000 2.807 7 T HA 0.303 4.645 4.350 -0.013 0.000 0.279 7 T C -1.223 173.482 174.700 0.008 0.000 0.993 7 T CA -0.669 61.435 62.100 0.007 0.000 0.970 7 T CB 0.967 69.861 68.868 0.042 0.000 0.950 7 T HN 0.371 nan 8.240 nan 0.000 0.441 8 L N 4.953 126.166 121.223 -0.015 0.000 2.272 8 L HA 0.588 4.920 4.340 -0.013 0.000 0.289 8 L C -0.748 176.092 176.870 -0.050 0.000 1.032 8 L CA -0.423 54.393 54.840 -0.040 0.000 0.810 8 L CB 0.853 42.861 42.059 -0.085 0.000 1.205 8 L HN 0.439 nan 8.230 nan 0.000 0.422 9 V N 6.352 126.234 119.914 -0.053 0.000 2.385 9 V HA 0.348 4.461 4.120 -0.013 0.000 0.269 9 V C -0.086 175.906 176.094 -0.170 0.000 1.043 9 V CA -0.573 61.642 62.300 -0.142 0.000 0.906 9 V CB 1.288 32.995 31.823 -0.194 0.000 0.995 9 V HN 0.515 nan 8.190 nan 0.000 0.467 10 V N 4.708 124.482 119.914 -0.232 0.000 2.347 10 V HA 0.677 4.789 4.120 -0.013 0.000 0.280 10 V C 0.136 176.171 176.094 -0.099 0.000 1.021 10 V CA -0.026 62.193 62.300 -0.135 0.000 0.847 10 V CB 1.531 33.240 31.823 -0.189 0.000 0.990 10 V HN 0.972 nan 8.190 nan 0.000 0.444 11 T N 3.014 117.489 114.554 -0.131 0.000 3.012 11 T HA 0.279 4.622 4.350 -0.013 0.000 0.330 11 T C 0.284 174.929 174.700 -0.091 0.000 1.321 11 T CA -0.469 61.578 62.100 -0.088 0.000 1.067 11 T CB 1.633 70.450 68.868 -0.085 0.000 1.235 11 T HN 0.599 nan 8.240 nan 0.000 0.479 12 N N 2.282 120.959 118.700 -0.037 0.000 2.412 12 N HA 0.122 4.855 4.740 -0.013 0.000 0.184 12 N C -0.513 175.006 175.510 0.014 0.000 1.101 12 N CA 0.261 53.301 53.050 -0.016 0.000 0.881 12 N CB 0.452 38.940 38.487 0.002 0.000 0.969 12 N HN 0.536 nan 8.380 nan 0.000 0.459 13 D N 0.432 120.849 120.400 0.028 0.000 2.462 13 D HA 0.145 4.778 4.640 -0.013 0.000 0.249 13 D C -1.321 175.062 176.300 0.139 0.000 1.117 13 D CA -0.177 53.847 54.000 0.040 0.000 0.900 13 D CB 0.326 41.119 40.800 -0.011 0.000 1.039 13 D HN 0.066 nan 8.370 nan 0.000 0.516 14 F N 1.734 121.640 119.950 -0.074 0.000 2.601 14 F HA 0.378 4.898 4.527 -0.012 0.000 0.309 14 F C -2.434 173.278 175.800 -0.146 0.000 1.089 14 F CA -2.218 55.737 58.000 -0.075 0.000 0.940 14 F CB 2.063 41.039 39.000 -0.041 0.000 1.273 14 F HN -0.075 nan 8.300 nan 0.000 0.450 15 P HA 0.087 nan 4.420 nan 0.000 0.270 15 P C -2.213 174.658 177.300 -0.715 0.000 1.221 15 P CA -0.612 61.964 63.100 -0.875 0.000 0.788 15 P CB 0.170 31.024 31.700 -1.409 0.000 0.904 16 P HA -0.031 nan 4.420 nan 0.000 0.237 16 P C 0.372 177.467 177.300 -0.342 0.000 1.178 16 P CA 0.609 63.337 63.100 -0.620 0.000 0.766 16 P CB 0.257 31.772 31.700 -0.308 0.000 0.876 17 R N 0.986 121.338 120.500 -0.247 0.000 2.585 17 R HA 0.082 4.415 4.340 -0.013 0.000 0.275 17 R C 0.135 176.339 176.300 -0.160 0.000 1.018 17 R CA -0.043 55.965 56.100 -0.153 0.000 1.072 17 R CB 0.094 30.335 30.300 -0.098 0.000 0.953 17 R HN -0.062 nan 8.270 nan 0.000 0.419 18 I N 3.468 123.973 120.570 -0.108 0.000 2.396 18 I HA 0.446 4.609 4.170 -0.013 0.000 0.292 18 I C 0.944 177.028 176.117 -0.056 0.000 0.999 18 I CA 0.384 61.632 61.300 -0.087 0.000 1.310 18 I CB 0.720 38.684 38.000 -0.061 0.000 1.404 18 I HN 0.901 nan 8.210 nan 0.000 0.496 19 G N 3.261 112.034 108.800 -0.045 0.000 2.328 19 G HA2 0.372 4.324 3.960 -0.013 0.000 0.295 19 G HA3 0.372 4.324 3.960 -0.013 0.000 0.295 19 G C 0.372 175.272 174.900 -0.000 0.000 1.413 19 G CA -0.192 44.895 45.100 -0.020 0.000 0.817 19 G HN 0.694 nan 8.290 nan 0.000 0.546 20 G N -0.429 108.376 108.800 0.009 0.000 2.433 20 G HA2 -0.076 3.877 3.960 -0.013 0.000 0.216 20 G HA3 -0.076 3.877 3.960 -0.013 0.000 0.216 20 G C 1.701 176.624 174.900 0.038 0.000 1.186 20 G CA 1.469 46.591 45.100 0.037 0.000 0.779 20 G HN 0.622 nan 8.290 nan 0.000 0.543 21 I N 0.270 120.795 120.570 -0.077 0.000 2.394 21 I HA -0.137 4.026 4.170 -0.013 0.000 0.251 21 I C 2.948 179.093 176.117 0.048 0.000 1.136 21 I CA 0.859 62.081 61.300 -0.130 0.000 1.425 21 I CB -0.231 37.570 38.000 -0.332 0.000 1.079 21 I HN 0.127 nan 8.210 nan 0.000 0.425 22 Q N 0.617 120.418 119.800 0.002 0.000 2.061 22 Q HA -0.166 4.166 4.340 -0.013 0.000 0.204 22 Q C 2.463 178.452 176.000 -0.017 0.000 0.984 22 Q CA 2.074 57.855 55.803 -0.037 0.000 0.846 22 Q CB -0.312 28.360 28.738 -0.110 0.000 0.902 22 Q HN 0.364 nan 8.270 nan 0.000 0.421 23 S N -0.601 115.122 115.700 0.038 0.000 2.368 23 S HA -0.149 4.313 4.470 -0.013 0.000 0.224 23 S C 1.587 176.283 174.600 0.161 0.000 1.029 23 S CA 0.952 59.189 58.200 0.062 0.000 0.988 23 S CB -0.455 62.802 63.200 0.095 0.000 0.838 23 S HN 0.452 nan 8.310 nan 0.000 0.462 24 Y N 2.301 122.701 120.300 0.166 0.000 2.097 24 Y HA -0.183 4.359 4.550 -0.013 0.000 0.282 24 Y C 1.916 178.039 175.900 0.371 0.000 1.152 24 Y CA 1.570 59.888 58.100 0.362 0.000 1.136 24 Y CB -0.352 38.343 38.460 0.393 0.000 0.975 24 Y HN 0.138 nan 8.280 nan 0.000 0.498 25 L N -0.167 121.295 121.223 0.398 0.000 2.044 25 L HA -0.179 4.153 4.340 -0.013 0.000 0.205 25 L C 2.752 179.709 176.870 0.144 0.000 1.075 25 L CA 1.540 56.528 54.840 0.246 0.000 0.747 25 L CB -0.681 41.491 42.059 0.189 0.000 0.903 25 L HN 0.178 nan 8.230 nan 0.000 0.435 26 R N 0.535 121.066 120.500 0.050 0.000 2.113 26 R HA -0.230 4.103 4.340 -0.013 0.000 0.244 26 R C 1.726 177.957 176.300 -0.114 0.000 1.142 26 R CA 2.401 58.492 56.100 -0.014 0.000 0.953 26 R CB -0.268 29.971 30.300 -0.100 0.000 0.860 26 R HN 0.353 nan 8.270 nan 0.000 0.438 27 D N -0.634 119.577 120.400 -0.317 0.000 2.194 27 D HA -0.095 4.537 4.640 -0.013 0.000 0.204 27 D C 1.747 177.539 176.300 -0.847 0.000 0.964 27 D CA 0.879 54.383 54.000 -0.827 0.000 0.846 27 D CB -0.262 39.641 40.800 -1.494 0.000 0.962 27 D HN 0.185 nan 8.370 nan 0.000 0.490 28 F N 1.019 120.725 119.950 -0.405 0.000 2.146 28 F HA 0.001 4.520 4.527 -0.013 0.000 0.298 28 F C 2.341 178.140 175.800 -0.002 0.000 1.096 28 F CA 0.514 58.476 58.000 -0.063 0.000 1.275 28 F CB -0.384 38.697 39.000 0.135 0.000 1.008 28 F HN -0.104 nan 8.300 nan 0.000 0.480 29 I N -0.438 120.238 120.570 0.176 0.000 2.286 29 I HA -0.307 3.855 4.170 -0.013 0.000 0.248 29 I C 2.509 178.584 176.117 -0.070 0.000 1.115 29 I CA 1.207 62.521 61.300 0.023 0.000 1.392 29 I CB -0.711 37.210 38.000 -0.132 0.000 1.065 29 I HN 0.073 nan 8.210 nan 0.000 0.418 30 A N 0.522 123.306 122.820 -0.060 0.000 2.125 30 A HA -0.194 4.118 4.320 -0.013 0.000 0.219 30 A C 2.328 179.888 177.584 -0.039 0.000 1.156 30 A CA 2.042 54.054 52.037 -0.041 0.000 0.671 30 A CB -1.031 17.914 19.000 -0.091 0.000 0.794 30 A HN 0.551 nan 8.150 nan 0.000 0.459 31 T N -3.128 111.410 114.554 -0.028 0.000 3.088 31 T HA 0.074 4.416 4.350 -0.013 0.000 0.259 31 T C 0.823 175.547 174.700 0.039 0.000 1.122 31 T CA 0.242 62.357 62.100 0.025 0.000 1.095 31 T CB -0.072 68.852 68.868 0.093 0.000 0.930 31 T HN 0.360 nan 8.240 nan 0.000 0.508 32 Q N 1.616 121.432 119.800 0.027 0.000 2.193 32 Q HA 0.334 4.666 4.340 -0.013 0.000 0.246 32 Q C -0.647 175.356 176.000 0.006 0.000 0.959 32 Q CA -0.718 55.093 55.803 0.014 0.000 0.904 32 Q CB 0.722 29.465 28.738 0.008 0.000 1.238 32 Q HN 0.270 nan 8.270 nan 0.000 0.469 33 D N 2.433 122.837 120.400 0.007 0.000 2.412 33 D HA 0.004 4.636 4.640 -0.013 0.000 0.257 33 D C -1.434 174.878 176.300 0.021 0.000 1.217 33 D CA -1.396 52.613 54.000 0.016 0.000 0.897 33 D CB 0.876 41.683 40.800 0.011 0.000 1.132 33 D HN 0.143 nan 8.370 nan 0.000 0.493 34 P HA -0.150 nan 4.420 nan 0.000 0.219 34 P C 0.739 178.098 177.300 0.099 0.000 1.146 34 P CA 1.016 64.180 63.100 0.107 0.000 0.808 34 P CB 0.349 32.152 31.700 0.173 0.000 0.779 35 E N 0.090 120.327 120.200 0.063 0.000 2.338 35 E HA -0.069 4.274 4.350 -0.013 0.000 0.197 35 E C 1.742 178.362 176.600 0.033 0.000 1.007 35 E CA 1.177 57.606 56.400 0.049 0.000 0.849 35 E CB -0.190 29.529 29.700 0.033 0.000 0.774 35 E HN 0.346 nan 8.360 nan 0.000 0.506 36 S N -0.085 115.628 115.700 0.022 0.000 2.557 36 S HA 0.158 4.620 4.470 -0.013 0.000 0.223 36 S C 0.478 175.079 174.600 0.003 0.000 0.969 36 S CA -0.375 57.829 58.200 0.007 0.000 0.927 36 S CB 0.351 63.549 63.200 -0.003 0.000 0.806 36 S HN -0.048 nan 8.310 nan 0.000 0.489 37 I N 2.223 122.797 120.570 0.007 0.000 2.465 37 I HA 0.534 4.696 4.170 -0.013 0.000 0.291 37 I C -0.895 175.244 176.117 0.037 0.000 1.014 37 I CA -0.835 60.456 61.300 -0.016 0.000 1.093 37 I CB 1.914 39.826 38.000 -0.147 0.000 1.267 37 I HN -0.011 nan 8.210 nan 0.000 0.431 38 V N 6.483 126.416 119.914 0.030 0.000 2.656 38 V HA 0.526 4.638 4.120 -0.013 0.000 0.307 38 V C -0.176 175.935 176.094 0.027 0.000 1.051 38 V CA -0.774 61.562 62.300 0.060 0.000 0.893 38 V CB 2.744 34.585 31.823 0.030 0.000 0.999 38 V HN 0.417 nan 8.190 nan 0.000 0.426 39 V N 4.321 124.257 119.914 0.037 0.000 2.513 39 V HA 0.491 4.604 4.120 -0.013 0.000 0.299 39 V C -0.863 175.229 176.094 -0.003 0.000 1.035 39 V CA -0.508 61.740 62.300 -0.087 0.000 0.889 39 V CB 1.720 33.345 31.823 -0.330 0.000 0.988 39 V HN 0.710 nan 8.190 nan 0.000 0.440 40 F N 4.792 124.623 119.950 -0.198 0.000 2.382 40 F HA 0.816 5.336 4.527 -0.012 0.000 0.361 40 F C 0.084 175.793 175.800 -0.151 0.000 1.109 40 F CA -1.041 56.875 58.000 -0.141 0.000 1.031 40 F CB 0.735 39.654 39.000 -0.136 0.000 1.234 40 F HN 0.582 nan 8.300 nan 0.000 0.445 41 A N 3.738 126.353 122.820 -0.342 0.000 2.435 41 A HA 0.700 5.012 4.320 -0.013 0.000 0.304 41 A C -0.429 177.038 177.584 -0.195 0.000 1.064 41 A CA -0.345 51.504 52.037 -0.313 0.000 0.727 41 A CB 1.002 19.829 19.000 -0.289 0.000 1.284 41 A HN 0.833 nan 8.150 nan 0.000 0.415 42 S N 0.539 116.175 115.700 -0.107 0.000 2.587 42 S HA 0.523 4.985 4.470 -0.013 0.000 0.260 42 S C 0.049 174.656 174.600 0.012 0.000 1.353 42 S CA 0.175 58.386 58.200 0.019 0.000 0.995 42 S CB 0.424 63.650 63.200 0.043 0.000 0.912 42 S HN 0.832 nan 8.310 nan 0.000 0.568 43 T N 1.865 116.416 114.554 -0.004 0.000 2.847 43 T HA 0.389 4.731 4.350 -0.013 0.000 0.291 43 T C 0.109 174.786 174.700 -0.038 0.000 0.998 43 T CA -0.531 61.549 62.100 -0.033 0.000 0.967 43 T CB 1.762 70.589 68.868 -0.068 0.000 0.954 43 T HN 0.607 nan 8.240 nan 0.000 0.441 44 Q N 1.550 121.330 119.800 -0.033 0.000 2.226 44 Q HA 0.250 4.582 4.340 -0.013 0.000 0.199 44 Q C 0.721 176.700 176.000 -0.035 0.000 0.945 44 Q CA 0.550 56.334 55.803 -0.030 0.000 0.861 44 Q CB 0.470 29.192 28.738 -0.026 0.000 0.953 44 Q HN 0.530 nan 8.270 nan 0.000 0.490 45 N N -0.560 118.114 118.700 -0.042 0.000 2.480 45 N HA 0.315 5.047 4.740 -0.013 0.000 0.289 45 N C -0.296 175.178 175.510 -0.059 0.000 1.073 45 N CA 0.252 53.280 53.050 -0.038 0.000 0.885 45 N CB 1.667 40.140 38.487 -0.024 0.000 1.421 45 N HN 0.103 nan 8.380 nan 0.000 0.503 46 A N 2.684 125.469 122.820 -0.059 0.000 1.865 46 A HA -0.215 4.097 4.320 -0.013 0.000 0.217 46 A C 1.917 179.454 177.584 -0.078 0.000 1.191 46 A CA 2.415 54.383 52.037 -0.116 0.000 0.623 46 A CB -0.734 18.265 19.000 -0.001 0.000 0.826 46 A HN 0.798 nan 8.150 nan 0.000 0.444 47 E N 0.040 120.284 120.200 0.073 0.000 2.106 47 E HA -0.205 4.137 4.350 -0.013 0.000 0.192 47 E C 1.688 178.343 176.600 0.091 0.000 0.984 47 E CA 1.348 57.835 56.400 0.144 0.000 0.806 47 E CB -0.949 28.809 29.700 0.097 0.000 0.750 47 E HN 0.816 nan 8.360 nan 0.000 0.458 48 E N 0.770 120.991 120.200 0.035 0.000 2.106 48 E HA -0.035 4.307 4.350 -0.013 0.000 0.192 48 E C 2.350 178.977 176.600 0.046 0.000 0.984 48 E CA 1.058 57.478 56.400 0.034 0.000 0.806 48 E CB -0.347 29.355 29.700 0.004 0.000 0.750 48 E HN 0.574 nan 8.360 nan 0.000 0.458 49 A N 0.885 123.695 122.820 -0.017 0.000 1.873 49 A HA -0.211 4.101 4.320 -0.013 0.000 0.215 49 A C 1.697 179.306 177.584 0.042 0.000 1.186 49 A CA 1.641 53.672 52.037 -0.010 0.000 0.616 49 A CB -0.864 18.066 19.000 -0.117 0.000 0.823 49 A HN 0.284 nan 8.150 nan 0.000 0.442 50 H N -0.514 118.607 119.070 0.085 0.000 2.352 50 H HA -0.027 4.522 4.556 -0.013 0.000 0.299 50 H C 2.471 177.833 175.328 0.057 0.000 1.097 50 H CA 1.276 57.363 56.048 0.064 0.000 1.311 50 H CB -0.033 29.753 29.762 0.039 0.000 1.377 50 H HN 0.550 nan 8.280 nan 0.000 0.504 51 A N 0.390 123.318 122.820 0.180 0.000 1.902 51 A HA -0.230 4.082 4.320 -0.013 0.000 0.217 51 A C 2.117 179.758 177.584 0.095 0.000 1.181 51 A CA 1.569 53.673 52.037 0.110 0.000 0.623 51 A CB -0.887 18.168 19.000 0.091 0.000 0.818 51 A HN 0.557 nan 8.150 nan 0.000 0.443 52 Y N 1.085 121.392 120.300 0.012 0.000 2.163 52 Y HA -0.175 4.367 4.550 -0.013 0.000 0.288 52 Y C 1.780 177.674 175.900 -0.010 0.000 1.136 52 Y CA 1.973 60.065 58.100 -0.014 0.000 1.147 52 Y CB -0.123 38.320 38.460 -0.028 0.000 0.987 52 Y HN 0.344 nan 8.280 nan 0.000 0.509 53 D N 0.111 120.573 120.400 0.104 0.000 2.178 53 D HA -0.164 4.468 4.640 -0.013 0.000 0.201 53 D C 1.947 178.192 176.300 -0.091 0.000 0.980 53 D CA 1.236 55.249 54.000 0.022 0.000 0.842 53 D CB -0.260 40.617 40.800 0.129 0.000 0.948 53 D HN 0.186 nan 8.370 nan 0.000 0.472 54 K N 0.430 120.800 120.400 -0.050 0.000 2.280 54 K HA -0.089 4.223 4.320 -0.013 0.000 0.202 54 K C 1.748 178.272 176.600 -0.127 0.000 1.047 54 K CA 1.357 57.606 56.287 -0.063 0.000 0.942 54 K CB -0.371 32.117 32.500 -0.021 0.000 0.739 54 K HN 0.256 nan 8.250 nan 0.000 0.457 55 T N -2.029 112.396 114.554 -0.215 0.000 3.088 55 T HA 0.145 4.487 4.350 -0.013 0.000 0.259 55 T C 0.693 175.225 174.700 -0.280 0.000 1.122 55 T CA -0.082 61.869 62.100 -0.248 0.000 1.095 55 T CB -0.183 68.495 68.868 -0.316 0.000 0.930 55 T HN 0.004 nan 8.240 nan 0.000 0.508 56 L N 2.480 123.496 121.223 -0.345 0.000 2.399 56 L HA 0.405 4.738 4.340 -0.013 0.000 0.266 56 L C 0.959 177.663 176.870 -0.277 0.000 1.114 56 L CA -0.785 53.807 54.840 -0.413 0.000 0.804 56 L CB 0.852 42.476 42.059 -0.726 0.000 1.146 56 L HN 0.183 nan 8.230 nan 0.000 0.451 57 D N -0.613 119.674 120.400 -0.189 0.000 2.340 57 D HA 0.023 4.655 4.640 -0.013 0.000 0.217 57 D C -0.303 176.034 176.300 0.062 0.000 1.081 57 D CA 0.030 54.007 54.000 -0.037 0.000 0.842 57 D CB -0.146 40.671 40.800 0.028 0.000 0.934 57 D HN 0.402 nan 8.370 nan 0.000 0.511 58 Y N -1.588 118.728 120.300 0.026 0.000 2.570 58 Y HA 0.594 5.136 4.550 -0.013 0.000 0.345 58 Y C -0.124 175.804 175.900 0.045 0.000 1.014 58 Y CA -1.793 56.330 58.100 0.038 0.000 1.063 58 Y CB 0.895 39.388 38.460 0.054 0.000 1.272 58 Y HN -0.191 nan 8.280 nan 0.000 0.477 59 E N 1.449 121.774 120.200 0.208 0.000 2.316 59 E HA 0.453 4.795 4.350 -0.013 0.000 0.275 59 E C -1.495 175.195 176.600 0.151 0.000 1.029 59 E CA -0.542 55.929 56.400 0.117 0.000 0.871 59 E CB 1.009 30.766 29.700 0.095 0.000 1.022 59 E HN 0.623 nan 8.360 nan 0.000 0.418 60 V N 6.804 126.767 119.914 0.082 0.000 2.409 60 V HA 0.311 4.423 4.120 -0.013 0.000 0.291 60 V C -0.054 176.092 176.094 0.087 0.000 1.020 60 V CA -0.632 61.705 62.300 0.061 0.000 0.848 60 V CB 1.306 33.164 31.823 0.058 0.000 0.990 60 V HN 0.629 nan 8.190 nan 0.000 0.430 61 I N 5.791 126.431 120.570 0.117 0.000 2.297 61 I HA 0.429 4.591 4.170 -0.013 0.000 0.291 61 I C 0.324 176.597 176.117 0.261 0.000 1.033 61 I CA -0.454 60.966 61.300 0.199 0.000 1.253 61 I CB 0.726 38.857 38.000 0.219 0.000 1.396 61 I HN 0.394 nan 8.210 nan 0.000 0.476 62 R N 6.158 126.783 120.500 0.209 0.000 2.234 62 R HA 0.145 4.478 4.340 -0.013 0.000 0.324 62 R C -0.674 175.789 176.300 0.271 0.000 1.054 62 R CA -0.379 55.818 56.100 0.161 0.000 0.912 62 R CB 1.235 31.574 30.300 0.065 0.000 1.030 62 R HN 0.690 nan 8.270 nan 0.000 0.455 63 W N 6.992 128.269 121.300 -0.039 0.000 2.345 63 W HA 0.168 4.820 4.660 -0.013 0.000 0.308 63 W C -1.847 174.657 176.519 -0.025 0.000 1.273 63 W CA -2.085 55.246 57.345 -0.024 0.000 1.243 63 W CB 1.307 30.582 29.460 -0.309 0.000 1.260 63 W HN 0.345 nan 8.180 nan 0.000 0.509 64 P HA 0.036 nan 4.420 nan 0.000 0.269 64 P C -0.225 176.827 177.300 -0.413 0.000 1.601 64 P CA 0.543 63.448 63.100 -0.326 0.000 0.831 64 P CB -0.039 31.490 31.700 -0.284 0.000 1.688 65 R N -0.516 119.718 120.500 -0.444 0.000 2.670 65 R HA 0.260 4.593 4.340 -0.013 0.000 0.289 65 R C 1.201 177.453 176.300 -0.080 0.000 0.965 65 R CA -0.555 55.384 56.100 -0.268 0.000 0.899 65 R CB 1.493 31.625 30.300 -0.281 0.000 1.173 65 R HN -0.067 nan 8.270 nan 0.000 0.456 66 S N 0.651 116.323 115.700 -0.047 0.000 2.399 66 S HA -0.009 4.453 4.470 -0.013 0.000 0.231 66 S C 0.559 175.171 174.600 0.019 0.000 1.022 66 S CA 0.764 58.955 58.200 -0.014 0.000 0.983 66 S CB 0.303 63.494 63.200 -0.015 0.000 0.803 66 S HN 0.320 nan 8.310 nan 0.000 0.480 67 V N 2.192 122.135 119.914 0.047 0.000 2.577 67 V HA 0.444 4.556 4.120 -0.013 0.000 0.303 67 V C -0.372 175.806 176.094 0.140 0.000 1.042 67 V CA -0.572 61.771 62.300 0.072 0.000 0.872 67 V CB 1.651 33.510 31.823 0.060 0.000 0.998 67 V HN 0.414 nan 8.190 nan 0.000 0.423 68 M N 5.992 125.664 119.600 0.120 0.000 2.105 68 M HA 0.573 5.045 4.480 -0.013 0.000 0.350 68 M C -1.588 174.750 176.300 0.063 0.000 1.308 68 M CA -0.084 55.284 55.300 0.114 0.000 1.108 68 M CB 0.386 32.949 32.600 -0.062 0.000 1.622 68 M HN 0.582 nan 8.290 nan 0.000 0.468 69 L N 7.235 128.513 121.223 0.093 0.000 2.341 69 L HA 0.640 4.973 4.340 -0.013 0.000 0.267 69 L C -2.125 174.773 176.870 0.048 0.000 1.009 69 L CA -2.062 52.821 54.840 0.072 0.000 0.819 69 L CB 2.143 44.259 42.059 0.096 0.000 1.323 69 L HN 0.538 nan 8.230 nan 0.000 0.425 70 P HA 0.102 nan 4.420 nan 0.000 0.271 70 P C -0.801 176.524 177.300 0.041 0.000 1.380 70 P CA -0.027 63.086 63.100 0.021 0.000 0.992 70 P CB 0.049 31.746 31.700 -0.006 0.000 1.230 71 T N 0.481 115.067 114.554 0.054 0.000 2.896 71 T HA 0.491 4.833 4.350 -0.013 0.000 0.297 71 T C -2.299 172.445 174.700 0.074 0.000 1.108 71 T CA -2.350 59.794 62.100 0.074 0.000 1.004 71 T CB 1.615 70.551 68.868 0.114 0.000 1.159 71 T HN -0.182 nan 8.240 nan 0.000 0.499 72 P HA -0.149 nan 4.420 nan 0.000 0.216 72 P C 1.859 179.228 177.300 0.115 0.000 1.153 72 P CA 2.051 65.202 63.100 0.085 0.000 0.858 72 P CB -0.275 31.469 31.700 0.074 0.000 0.789 73 T N -4.264 110.373 114.554 0.139 0.000 2.777 73 T HA -0.121 4.222 4.350 -0.013 0.000 0.266 73 T C 1.761 176.552 174.700 0.152 0.000 1.040 73 T CA 1.980 64.200 62.100 0.200 0.000 1.141 73 T CB -1.754 67.294 68.868 0.299 0.000 0.868 73 T HN 0.040 nan 8.240 nan 0.000 0.444 74 T N 2.304 116.878 114.554 0.033 0.000 2.708 74 T HA 0.103 4.445 4.350 -0.013 0.000 0.266 74 T C 2.511 177.124 174.700 -0.145 0.000 1.037 74 T CA 1.252 63.156 62.100 -0.327 0.000 1.146 74 T CB -0.842 67.871 68.868 -0.260 0.000 0.865 74 T HN 0.587 nan 8.240 nan 0.000 0.435 75 A N 0.985 123.797 122.820 -0.013 0.000 1.933 75 A HA -0.177 4.136 4.320 -0.013 0.000 0.218 75 A C 2.009 179.595 177.584 0.002 0.000 1.175 75 A CA 2.216 54.263 52.037 0.015 0.000 0.628 75 A CB -0.983 18.042 19.000 0.042 0.000 0.814 75 A HN 0.720 nan 8.150 nan 0.000 0.444 76 H N -0.372 118.671 119.070 -0.044 0.000 2.321 76 H HA 0.014 4.562 4.556 -0.013 0.000 0.300 76 H C 2.204 177.477 175.328 -0.090 0.000 1.087 76 H CA 1.926 57.951 56.048 -0.037 0.000 1.319 76 H CB -0.126 29.644 29.762 0.013 0.000 1.379 76 H HN 0.415 nan 8.280 nan 0.000 0.501 77 A N 0.874 123.723 122.820 0.049 0.000 1.902 77 A HA -0.182 4.131 4.320 -0.013 0.000 0.217 77 A C 2.545 179.858 177.584 -0.451 0.000 1.181 77 A CA 1.612 53.574 52.037 -0.126 0.000 0.623 77 A CB -0.830 18.077 19.000 -0.154 0.000 0.818 77 A HN 0.652 nan 8.150 nan 0.000 0.443 78 M N -0.290 119.030 119.600 -0.468 0.000 2.086 78 M HA -0.156 4.317 4.480 -0.013 0.000 0.261 78 M C 2.288 178.409 176.300 -0.299 0.000 1.067 78 M CA 1.797 56.818 55.300 -0.465 0.000 1.116 78 M CB -0.298 32.202 32.600 -0.166 0.000 1.348 78 M HN 0.422 nan 8.290 nan 0.000 0.407 79 A N 0.244 122.932 122.820 -0.221 0.000 1.908 79 A HA -0.178 4.134 4.320 -0.013 0.000 0.218 79 A C 1.897 179.354 177.584 -0.212 0.000 1.181 79 A CA 1.819 53.739 52.037 -0.195 0.000 0.627 79 A CB -0.732 18.145 19.000 -0.205 0.000 0.818 79 A HN 0.582 nan 8.150 nan 0.000 0.445 80 E N -0.227 119.825 120.200 -0.247 0.000 2.152 80 E HA -0.075 4.267 4.350 -0.013 0.000 0.192 80 E C 1.937 178.441 176.600 -0.159 0.000 0.983 80 E CA 0.759 57.047 56.400 -0.188 0.000 0.818 80 E CB -0.307 29.306 29.700 -0.145 0.000 0.758 80 E HN 0.749 nan 8.360 nan 0.000 0.467 81 I N 0.644 121.084 120.570 -0.217 0.000 2.252 81 I HA -0.240 3.922 4.170 -0.013 0.000 0.245 81 I C 2.364 178.392 176.117 -0.149 0.000 1.102 81 I CA 0.726 61.906 61.300 -0.200 0.000 1.385 81 I CB -0.245 37.566 38.000 -0.315 0.000 1.064 81 I HN 0.020 nan 8.210 nan 0.000 0.414 82 I N 0.576 121.051 120.570 -0.158 0.000 2.151 82 I HA -0.349 3.813 4.170 -0.013 0.000 0.243 82 I C 2.729 178.794 176.117 -0.087 0.000 1.080 82 I CA 1.699 62.931 61.300 -0.114 0.000 1.339 82 I CB -0.364 37.570 38.000 -0.109 0.000 1.039 82 I HN 0.175 nan 8.210 nan 0.000 0.409 83 R N 0.178 120.623 120.500 -0.090 0.000 2.093 83 R HA -0.095 4.237 4.340 -0.013 0.000 0.224 83 R C 2.571 178.837 176.300 -0.057 0.000 1.101 83 R CA 1.415 57.474 56.100 -0.069 0.000 0.979 83 R CB -0.539 29.718 30.300 -0.072 0.000 0.877 83 R HN 0.453 nan 8.270 nan 0.000 0.441 84 E N 1.418 121.581 120.200 -0.062 0.000 2.072 84 E HA -0.092 4.250 4.350 -0.013 0.000 0.191 84 E C 1.845 178.423 176.600 -0.037 0.000 0.985 84 E CA 0.921 57.294 56.400 -0.045 0.000 0.801 84 E CB -0.301 29.372 29.700 -0.045 0.000 0.750 84 E HN 0.108 nan 8.360 nan 0.000 0.452 85 R N -0.110 120.363 120.500 -0.045 0.000 2.334 85 R HA 0.118 4.450 4.340 -0.013 0.000 0.220 85 R C -0.214 176.068 176.300 -0.031 0.000 0.917 85 R CA 0.456 56.536 56.100 -0.033 0.000 1.073 85 R CB -0.090 30.189 30.300 -0.034 0.000 1.056 85 R HN 0.610 nan 8.270 nan 0.000 0.506 86 E N 1.252 121.430 120.200 -0.036 0.000 2.230 86 E HA -0.192 4.151 4.350 -0.013 0.000 0.206 86 E C -0.468 176.111 176.600 -0.034 0.000 1.309 86 E CA 0.290 56.670 56.400 -0.032 0.000 0.697 86 E CB -0.748 28.938 29.700 -0.024 0.000 1.146 86 E HN 0.151 nan 8.360 nan 0.000 0.363 87 I N 1.338 121.882 120.570 -0.043 0.000 2.496 87 I HA -0.008 4.155 4.170 -0.013 0.000 0.285 87 I C 1.557 177.650 176.117 -0.041 0.000 1.080 87 I CA 0.406 61.679 61.300 -0.044 0.000 1.404 87 I CB 0.750 38.714 38.000 -0.061 0.000 1.403 87 I HN 0.186 nan 8.210 nan 0.000 0.539 88 D N 4.202 124.581 120.400 -0.036 0.000 2.269 88 D HA 0.025 4.657 4.640 -0.013 0.000 0.220 88 D C 0.200 176.477 176.300 -0.038 0.000 0.962 88 D CA 0.964 54.943 54.000 -0.035 0.000 0.884 88 D CB 0.479 41.258 40.800 -0.034 0.000 1.023 88 D HN 0.490 nan 8.370 nan 0.000 0.484 89 N N 0.831 119.507 118.700 -0.041 0.000 2.362 89 N HA 0.293 5.025 4.740 -0.013 0.000 0.298 89 N C -0.766 174.718 175.510 -0.042 0.000 1.048 89 N CA -0.304 52.720 53.050 -0.042 0.000 0.858 89 N CB 3.107 41.562 38.487 -0.053 0.000 1.218 89 N HN -0.204 nan 8.380 nan 0.000 0.488 90 V N 2.284 122.164 119.914 -0.055 0.000 2.357 90 V HA 0.277 4.390 4.120 -0.013 0.000 0.284 90 V C -0.897 175.136 176.094 -0.102 0.000 1.018 90 V CA -0.775 61.441 62.300 -0.140 0.000 0.841 90 V CB 1.409 33.099 31.823 -0.221 0.000 0.991 90 V HN 0.636 nan 8.190 nan 0.000 0.437 91 W N 7.502 128.606 121.300 -0.325 0.000 2.296 91 W HA 0.614 5.266 4.660 -0.013 0.000 0.316 91 W C -1.123 175.234 176.519 -0.272 0.000 1.022 91 W CA -2.353 54.861 57.345 -0.217 0.000 1.324 91 W CB 1.024 30.413 29.460 -0.117 0.000 1.227 91 W HN 0.426 nan 8.180 nan 0.000 0.409 92 F N 5.308 125.355 119.950 0.161 0.000 2.434 92 F HA 0.283 4.802 4.527 -0.013 0.000 0.358 92 F C 1.709 177.409 175.800 -0.166 0.000 1.136 92 F CA 0.464 58.447 58.000 -0.029 0.000 1.157 92 F CB 0.542 39.552 39.000 0.016 0.000 1.167 92 F HN 0.607 nan 8.300 nan 0.000 0.539 93 G N 2.881 111.528 108.800 -0.255 0.000 2.450 93 G HA2 0.086 4.038 3.960 -0.013 0.000 0.220 93 G HA3 0.086 4.038 3.960 -0.013 0.000 0.220 93 G C 0.368 175.316 174.900 0.080 0.000 1.130 93 G CA 0.750 45.659 45.100 -0.319 0.000 0.760 93 G HN 0.741 nan 8.290 nan 0.000 0.557 94 A N -1.163 121.716 122.820 0.098 0.000 2.359 94 A HA 0.791 5.104 4.320 -0.013 0.000 0.303 94 A C 0.880 178.492 177.584 0.046 0.000 1.066 94 A CA 0.408 52.524 52.037 0.132 0.000 0.730 94 A CB 1.554 20.589 19.000 0.059 0.000 1.211 94 A HN 0.642 nan 8.150 nan 0.000 0.439 95 A N 2.131 124.944 122.820 -0.012 0.000 1.841 95 A HA 0.403 4.715 4.320 -0.013 0.000 0.214 95 A C 1.438 178.890 177.584 -0.219 0.000 1.195 95 A CA 1.699 53.683 52.037 -0.088 0.000 0.611 95 A CB -0.538 18.415 19.000 -0.078 0.000 0.835 95 A HN 2.078 nan 8.150 nan 0.000 0.443 96 A N -0.027 122.576 122.820 -0.361 0.000 2.274 96 A HA 0.580 4.892 4.320 -0.013 0.000 0.309 96 A C -1.465 175.892 177.584 -0.377 0.000 1.226 96 A CA -1.143 50.517 52.037 -0.627 0.000 0.853 96 A CB 0.485 18.549 19.000 -1.560 0.000 1.146 96 A HN 0.312 nan 8.150 nan 0.000 0.518 97 P HA 0.152 nan 4.420 nan 0.000 0.275 97 P C 1.015 178.224 177.300 -0.151 0.000 1.310 97 P CA 0.049 63.072 63.100 -0.129 0.000 0.904 97 P CB 0.279 32.027 31.700 0.081 0.000 1.381 98 L N 0.047 121.178 121.223 -0.153 0.000 2.131 98 L HA -0.079 4.254 4.340 -0.013 0.000 0.210 98 L C 2.290 178.798 176.870 -0.604 0.000 1.092 98 L CA 1.332 56.065 54.840 -0.179 0.000 0.759 98 L CB -0.784 41.287 42.059 0.019 0.000 0.903 98 L HN -0.037 nan 8.230 nan 0.000 0.435 99 A N -0.339 121.995 122.820 -0.811 0.000 2.248 99 A HA -0.052 4.261 4.320 -0.013 0.000 0.210 99 A C 2.040 179.216 177.584 -0.681 0.000 1.174 99 A CA 0.636 51.894 52.037 -1.298 0.000 0.750 99 A CB -0.574 18.036 19.000 -0.651 0.000 0.780 99 A HN 0.411 nan 8.150 nan 0.000 0.478 100 L N -1.164 119.816 121.223 -0.405 0.000 2.549 100 L HA -0.024 4.308 4.340 -0.013 0.000 0.229 100 L C 1.959 178.726 176.870 -0.171 0.000 1.158 100 L CA 0.548 55.263 54.840 -0.209 0.000 0.842 100 L CB -0.304 41.690 42.059 -0.108 0.000 0.952 100 L HN 0.451 nan 8.230 nan 0.000 0.452 101 M N -1.174 118.281 119.600 -0.242 0.000 2.505 101 M HA 0.102 4.575 4.480 -0.013 0.000 0.230 101 M C 2.060 178.407 176.300 0.078 0.000 1.153 101 M CA 0.062 55.338 55.300 -0.041 0.000 0.997 101 M CB 0.026 32.679 32.600 0.090 0.000 1.606 101 M HN 0.224 nan 8.290 nan 0.000 0.481 102 A N 0.869 123.666 122.820 -0.039 0.000 1.933 102 A HA -0.010 4.302 4.320 -0.013 0.000 0.218 102 A C 2.275 179.920 177.584 0.102 0.000 1.175 102 A CA 1.901 54.027 52.037 0.148 0.000 0.628 102 A CB -1.154 17.887 19.000 0.068 0.000 0.814 102 A HN 0.536 nan 8.150 nan 0.000 0.444 103 G N -0.793 108.028 108.800 0.034 0.000 2.446 103 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.217 103 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.217 103 G C 1.577 176.495 174.900 0.031 0.000 1.168 103 G CA 1.690 46.802 45.100 0.020 0.000 0.771 103 G HN 0.427 nan 8.290 nan 0.000 0.551 104 T N 1.648 116.225 114.554 0.040 0.000 2.788 104 T HA 0.008 4.350 4.350 -0.013 0.000 0.268 104 T C 2.796 177.514 174.700 0.030 0.000 1.044 104 T CA 1.507 63.625 62.100 0.030 0.000 1.139 104 T CB -0.365 68.523 68.868 0.034 0.000 0.867 104 T HN 0.396 nan 8.240 nan 0.000 0.454 105 A N 1.845 124.710 122.820 0.074 0.000 1.902 105 A HA -0.143 4.170 4.320 -0.013 0.000 0.217 105 A C 2.281 179.880 177.584 0.025 0.000 1.181 105 A CA 1.534 53.603 52.037 0.054 0.000 0.623 105 A CB -0.405 18.664 19.000 0.115 0.000 0.818 105 A HN 0.443 nan 8.150 nan 0.000 0.443 106 K N -0.639 119.784 120.400 0.038 0.000 2.097 106 K HA -0.144 4.168 4.320 -0.013 0.000 0.205 106 K C 2.300 178.903 176.600 0.004 0.000 1.050 106 K CA 1.472 57.771 56.287 0.021 0.000 0.938 106 K CB -0.205 32.312 32.500 0.029 0.000 0.718 106 K HN 0.615 nan 8.250 nan 0.000 0.442 107 Q N 0.172 119.973 119.800 0.002 0.000 2.124 107 Q HA -0.115 4.218 4.340 -0.013 0.000 0.202 107 Q C 2.003 177.990 176.000 -0.022 0.000 0.977 107 Q CA 1.455 57.253 55.803 -0.009 0.000 0.850 107 Q CB -0.134 28.599 28.738 -0.008 0.000 0.901 107 Q HN 0.316 nan 8.270 nan 0.000 0.429 108 A N -0.251 122.550 122.820 -0.031 0.000 2.168 108 A HA 0.180 4.492 4.320 -0.013 0.000 0.215 108 A C 1.525 179.082 177.584 -0.045 0.000 1.152 108 A CA 1.117 53.123 52.037 -0.052 0.000 0.716 108 A CB -0.153 18.804 19.000 -0.072 0.000 0.794 108 A HN 0.503 nan 8.150 nan 0.000 0.465 109 G N -2.670 106.112 108.800 -0.030 0.000 2.192 109 G HA2 0.202 4.154 3.960 -0.013 0.000 0.193 109 G HA3 0.202 4.154 3.960 -0.013 0.000 0.193 109 G C 0.334 175.220 174.900 -0.024 0.000 0.999 109 G CA 0.025 45.109 45.100 -0.026 0.000 0.659 109 G HN 1.450 nan 8.290 nan 0.000 0.503 110 A N 0.793 123.599 122.820 -0.024 0.000 2.477 110 A HA 0.644 4.956 4.320 -0.013 0.000 0.246 110 A C 1.563 179.140 177.584 -0.012 0.000 1.078 110 A CA 1.235 53.259 52.037 -0.022 0.000 0.770 110 A CB 0.423 19.409 19.000 -0.023 0.000 1.011 110 A HN 1.583 nan 8.150 nan 0.000 0.494 111 S N 0.984 116.674 115.700 -0.017 0.000 2.517 111 S HA 0.208 4.671 4.470 -0.013 0.000 0.214 111 S C 0.442 175.034 174.600 -0.014 0.000 0.991 111 S CA 0.379 58.571 58.200 -0.014 0.000 0.906 111 S CB -0.034 63.154 63.200 -0.020 0.000 0.789 111 S HN 0.727 nan 8.310 nan 0.000 0.513 112 K N 0.827 121.217 120.400 -0.016 0.000 2.535 112 K HA 0.538 4.850 4.320 -0.013 0.000 0.251 112 K C -2.096 174.502 176.600 -0.003 0.000 0.942 112 K CA -0.539 55.736 56.287 -0.019 0.000 0.798 112 K CB 2.374 34.846 32.500 -0.047 0.000 1.267 112 K HN 0.033 nan 8.250 nan 0.000 0.434 113 V N 5.525 125.456 119.914 0.028 0.000 2.417 113 V HA 0.496 4.608 4.120 -0.013 0.000 0.291 113 V C -0.545 175.593 176.094 0.074 0.000 1.024 113 V CA -0.792 61.559 62.300 0.084 0.000 0.861 113 V CB 1.310 33.233 31.823 0.167 0.000 0.985 113 V HN 0.598 nan 8.190 nan 0.000 0.436 114 I N 3.815 124.445 120.570 0.100 0.000 2.530 114 I HA 0.845 5.007 4.170 -0.013 0.000 0.297 114 I C 0.174 176.480 176.117 0.316 0.000 1.011 114 I CA -0.381 60.965 61.300 0.077 0.000 1.107 114 I CB 2.049 39.960 38.000 -0.148 0.000 1.285 114 I HN 0.679 nan 8.210 nan 0.000 0.436 115 A N 3.473 126.429 122.820 0.226 0.000 2.374 115 A HA 0.822 5.134 4.320 -0.013 0.000 0.305 115 A C -0.817 176.861 177.584 0.157 0.000 1.053 115 A CA -0.529 51.676 52.037 0.280 0.000 0.726 115 A CB 1.316 20.405 19.000 0.149 0.000 1.229 115 A HN 0.549 nan 8.150 nan 0.000 0.431 116 S N 1.487 117.326 115.700 0.231 0.000 2.442 116 S HA 0.622 5.085 4.470 -0.013 0.000 0.297 116 S C 0.540 175.010 174.600 -0.217 0.000 1.131 116 S CA -0.198 58.034 58.200 0.054 0.000 1.092 116 S CB 1.065 64.406 63.200 0.235 0.000 0.998 116 S HN 1.002 nan 8.310 nan 0.000 0.478 117 T N 1.171 115.552 114.554 -0.288 0.000 2.918 117 T HA 0.570 4.912 4.350 -0.013 0.000 0.283 117 T C 0.019 174.432 174.700 -0.478 0.000 1.001 117 T CA -0.545 61.390 62.100 -0.274 0.000 1.041 117 T CB 0.993 69.740 68.868 -0.202 0.000 1.028 117 T HN 0.676 nan 8.240 nan 0.000 0.511 118 H N 0.874 119.983 119.070 0.066 0.000 5.310 118 H HA 0.405 4.954 4.556 -0.013 0.000 0.095 118 H C 1.871 177.314 175.328 0.192 0.000 1.316 118 H CA 0.082 56.175 56.048 0.076 0.000 0.281 118 H CB -0.031 29.707 29.762 -0.039 0.000 1.682 118 H HN 0.701 nan 8.280 nan 0.000 0.128 119 G N -0.971 108.017 108.800 0.313 0.000 2.651 119 G HA2 -0.068 3.884 3.960 -0.013 0.000 0.207 119 G HA3 -0.068 3.884 3.960 -0.013 0.000 0.207 119 G C 1.419 176.482 174.900 0.271 0.000 1.131 119 G CA 0.986 46.251 45.100 0.274 0.000 0.816 119 G HN 0.682 nan 8.290 nan 0.000 0.534 120 H N 0.500 119.706 119.070 0.227 0.000 2.421 120 H HA 0.027 4.575 4.556 -0.013 0.000 0.298 120 H C 2.238 177.744 175.328 0.297 0.000 1.087 120 H CA 1.865 58.061 56.048 0.247 0.000 1.330 120 H CB -0.384 29.499 29.762 0.201 0.000 1.388 120 H HN 0.426 nan 8.280 nan 0.000 0.526 121 E N 0.071 120.371 120.200 0.167 0.000 2.265 121 E HA -0.079 4.263 4.350 -0.013 0.000 0.196 121 E C 2.325 179.173 176.600 0.413 0.000 0.996 121 E CA 1.027 57.503 56.400 0.126 0.000 0.832 121 E CB -0.121 29.528 29.700 -0.085 0.000 0.756 121 E HN 0.587 nan 8.360 nan 0.000 0.491 122 V N 0.242 120.447 119.914 0.485 0.000 2.287 122 V HA -0.243 3.870 4.120 -0.013 0.000 0.248 122 V C 2.274 178.543 176.094 0.293 0.000 1.053 122 V CA 2.088 64.622 62.300 0.390 0.000 1.027 122 V CB -1.072 30.922 31.823 0.286 0.000 0.646 122 V HN 0.460 nan 8.190 nan 0.000 0.447 123 G N -1.715 107.264 108.800 0.298 0.000 2.422 123 G HA2 -0.243 3.710 3.960 -0.013 0.000 0.218 123 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.218 123 G C 1.229 176.257 174.900 0.214 0.000 1.140 123 G CA 0.418 45.652 45.100 0.224 0.000 0.775 123 G HN 0.567 nan 8.290 nan 0.000 0.545 124 W N 1.694 123.026 121.300 0.052 0.000 2.425 124 W HA 0.004 4.656 4.660 -0.014 0.000 0.277 124 W C 2.903 179.409 176.519 -0.023 0.000 1.231 124 W CA 1.338 58.683 57.345 0.000 0.000 1.248 124 W CB -0.227 29.214 29.460 -0.031 0.000 1.117 124 W HN 0.288 nan 8.180 nan 0.000 0.568 125 S N -1.162 114.671 115.700 0.222 0.000 2.607 125 S HA -0.031 4.431 4.470 -0.013 0.000 0.224 125 S C 1.533 176.175 174.600 0.070 0.000 0.969 125 S CA 0.567 58.841 58.200 0.123 0.000 0.927 125 S CB -0.277 63.021 63.200 0.163 0.000 0.772 125 S HN 0.006 nan 8.310 nan 0.000 0.533 126 M N 0.514 120.149 119.600 0.058 0.000 2.492 126 M HA 0.467 4.940 4.480 -0.013 0.000 0.255 126 M C 0.117 176.411 176.300 -0.010 0.000 1.139 126 M CA 0.319 55.633 55.300 0.024 0.000 1.096 126 M CB -0.660 31.957 32.600 0.029 0.000 1.360 126 M HN 0.305 nan 8.290 nan 0.000 0.480 127 L N 0.072 121.274 121.223 -0.034 0.000 2.334 127 L HA 0.291 4.624 4.340 -0.013 0.000 0.273 127 L C -1.458 175.379 176.870 -0.054 0.000 1.013 127 L CA -1.810 52.993 54.840 -0.063 0.000 0.816 127 L CB 1.581 43.568 42.059 -0.120 0.000 1.278 127 L HN -0.133 nan 8.230 nan 0.000 0.431 128 P HA -0.119 nan 4.420 nan 0.000 0.215 128 P C 1.337 178.611 177.300 -0.043 0.000 1.157 128 P CA 1.183 64.261 63.100 -0.037 0.000 0.868 128 P CB 0.239 31.919 31.700 -0.034 0.000 0.788 129 G N -0.090 108.671 108.800 -0.064 0.000 2.404 129 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.215 129 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.215 129 G C 1.729 176.587 174.900 -0.069 0.000 1.174 129 G CA 1.320 46.379 45.100 -0.068 0.000 0.780 129 G HN 0.397 nan 8.290 nan 0.000 0.537 130 S N 0.302 115.923 115.700 -0.131 0.000 2.402 130 S HA -0.061 4.401 4.470 -0.013 0.000 0.229 130 S C 2.173 176.827 174.600 0.089 0.000 1.021 130 S CA 1.229 59.361 58.200 -0.114 0.000 0.974 130 S CB -0.261 62.669 63.200 -0.450 0.000 0.800 130 S HN 0.417 nan 8.310 nan 0.000 0.484 131 R N 1.138 121.645 120.500 0.011 0.000 2.092 131 R HA -0.089 4.243 4.340 -0.013 0.000 0.231 131 R C 2.935 179.217 176.300 -0.030 0.000 1.119 131 R CA 1.626 57.721 56.100 -0.008 0.000 0.970 131 R CB -0.831 29.462 30.300 -0.012 0.000 0.864 131 R HN 0.666 nan 8.270 nan 0.000 0.440 132 Q N -0.125 119.667 119.800 -0.015 0.000 2.119 132 Q HA -0.081 4.252 4.340 -0.013 0.000 0.201 132 Q C 2.059 178.054 176.000 -0.008 0.000 0.972 132 Q CA 1.894 57.688 55.803 -0.014 0.000 0.847 132 Q CB -0.673 28.058 28.738 -0.011 0.000 0.903 132 Q HN 0.474 nan 8.270 nan 0.000 0.433 133 S N 0.387 116.106 115.700 0.032 0.000 2.368 133 S HA -0.073 4.390 4.470 -0.013 0.000 0.225 133 S C 1.973 176.560 174.600 -0.021 0.000 1.030 133 S CA 1.226 59.464 58.200 0.065 0.000 0.999 133 S CB -0.208 63.134 63.200 0.236 0.000 0.844 133 S HN 0.502 nan 8.310 nan 0.000 0.459 134 L N 1.515 122.675 121.223 -0.104 0.000 2.083 134 L HA -0.021 4.312 4.340 -0.013 0.000 0.209 134 L C 2.428 179.097 176.870 -0.336 0.000 1.083 134 L CA 1.528 56.095 54.840 -0.454 0.000 0.752 134 L CB -0.741 40.868 42.059 -0.750 0.000 0.899 134 L HN 0.135 nan 8.230 nan 0.000 0.433 135 R N 0.104 120.510 120.500 -0.157 0.000 2.075 135 R HA -0.169 4.163 4.340 -0.013 0.000 0.232 135 R C 2.291 178.588 176.300 -0.004 0.000 1.126 135 R CA 1.671 57.748 56.100 -0.039 0.000 0.963 135 R CB -0.363 29.927 30.300 -0.017 0.000 0.858 135 R HN 0.296 nan 8.270 nan 0.000 0.435 136 K N -0.114 120.272 120.400 -0.023 0.000 2.057 136 K HA -0.094 4.219 4.320 -0.013 0.000 0.207 136 K C 1.976 178.564 176.600 -0.021 0.000 1.049 136 K CA 1.730 58.003 56.287 -0.024 0.000 0.931 136 K CB -0.167 32.319 32.500 -0.023 0.000 0.714 136 K HN 0.212 nan 8.250 nan 0.000 0.440 137 I N 0.554 121.120 120.570 -0.007 0.000 2.142 137 I HA -0.215 3.947 4.170 -0.013 0.000 0.240 137 I C 2.464 178.647 176.117 0.110 0.000 1.078 137 I CA 1.516 62.833 61.300 0.027 0.000 1.343 137 I CB -0.656 37.383 38.000 0.064 0.000 1.046 137 I HN 0.382 nan 8.210 nan 0.000 0.405 138 G N 0.487 109.426 108.800 0.232 0.000 2.442 138 G HA2 -0.307 3.645 3.960 -0.013 0.000 0.219 138 G HA3 -0.307 3.645 3.960 -0.013 0.000 0.219 138 G C 1.699 176.684 174.900 0.142 0.000 1.141 138 G CA 1.593 46.858 45.100 0.275 0.000 0.763 138 G HN 0.482 nan 8.290 nan 0.000 0.554 139 T N -1.829 112.723 114.554 -0.003 0.000 2.995 139 T HA 0.075 4.417 4.350 -0.013 0.000 0.269 139 T C 1.734 176.138 174.700 -0.493 0.000 1.091 139 T CA 1.400 63.343 62.100 -0.261 0.000 1.128 139 T CB 0.121 68.890 68.868 -0.164 0.000 0.891 139 T HN 0.240 nan 8.240 nan 0.000 0.492 140 E N 0.342 120.436 120.200 -0.177 0.000 2.511 140 E HA 0.299 4.642 4.350 -0.013 0.000 0.209 140 E C -0.104 176.528 176.600 0.052 0.000 0.986 140 E CA -0.012 56.332 56.400 -0.093 0.000 0.974 140 E CB 1.092 30.761 29.700 -0.052 0.000 1.030 140 E HN 0.352 nan 8.360 nan 0.000 0.490 141 V N 2.589 122.568 119.914 0.109 0.000 2.427 141 V HA 0.094 4.207 4.120 -0.013 0.000 0.286 141 V C 0.900 177.075 176.094 0.135 0.000 1.034 141 V CA -0.292 62.079 62.300 0.119 0.000 0.893 141 V CB 1.881 33.736 31.823 0.053 0.000 0.982 141 V HN -0.003 nan 8.190 nan 0.000 0.452 142 D N 2.590 123.020 120.400 0.051 0.000 2.183 142 D HA 0.035 4.668 4.640 -0.013 0.000 0.205 142 D C 0.229 176.433 176.300 -0.161 0.000 0.962 142 D CA 1.204 55.166 54.000 -0.064 0.000 0.849 142 D CB 0.746 41.519 40.800 -0.044 0.000 0.978 142 D HN 0.332 nan 8.370 nan 0.000 0.488 143 V N 1.888 121.718 119.914 -0.141 0.000 2.482 143 V HA 0.275 4.388 4.120 -0.013 0.000 0.295 143 V C -0.681 175.292 176.094 -0.200 0.000 1.026 143 V CA -0.820 61.364 62.300 -0.193 0.000 0.856 143 V CB 2.416 34.136 31.823 -0.172 0.000 1.001 143 V HN -0.058 nan 8.190 nan 0.000 0.424 144 L N 5.653 126.690 121.223 -0.309 0.000 2.280 144 L HA 0.721 5.053 4.340 -0.013 0.000 0.287 144 L C 0.594 177.421 176.870 -0.072 0.000 1.023 144 L CA 0.341 55.013 54.840 -0.280 0.000 0.819 144 L CB 1.856 43.587 42.059 -0.548 0.000 1.212 144 L HN 0.878 nan 8.230 nan 0.000 0.420 145 T N 1.874 116.402 114.554 -0.043 0.000 2.922 145 T HA 0.623 4.965 4.350 -0.013 0.000 0.285 145 T C -0.559 174.222 174.700 0.134 0.000 1.005 145 T CA -0.345 61.753 62.100 -0.003 0.000 1.061 145 T CB 1.165 69.976 68.868 -0.095 0.000 1.007 145 T HN 0.498 nan 8.240 nan 0.000 0.502 146 Y N 0.997 121.390 120.300 0.155 0.000 2.553 146 Y HA 0.605 5.147 4.550 -0.013 0.000 0.347 146 Y C 0.762 176.825 175.900 0.273 0.000 1.019 146 Y CA -1.606 56.648 58.100 0.256 0.000 1.032 146 Y CB 1.006 39.684 38.460 0.364 0.000 1.284 146 Y HN 0.628 nan 8.280 nan 0.000 0.466 147 I N -0.230 120.591 120.570 0.418 0.000 2.852 147 I HA 0.273 4.435 4.170 -0.013 0.000 0.264 147 I C 0.153 176.615 176.117 0.575 0.000 1.179 147 I CA 0.579 62.100 61.300 0.369 0.000 1.480 147 I CB 0.183 38.376 38.000 0.322 0.000 1.111 147 I HN 0.540 nan 8.210 nan 0.000 0.441 148 S N -0.601 115.476 115.700 0.628 0.000 2.579 148 S HA 0.364 4.827 4.470 -0.013 0.000 0.272 148 S C 0.207 175.019 174.600 0.353 0.000 1.141 148 S CA -0.817 57.687 58.200 0.507 0.000 0.843 148 S CB 1.730 65.156 63.200 0.376 0.000 1.122 148 S HN 0.117 nan 8.310 nan 0.000 0.468 149 Q N 0.288 120.183 119.800 0.158 0.000 2.226 149 Q HA -0.107 4.225 4.340 -0.013 0.000 0.204 149 Q C 1.456 177.404 176.000 -0.087 0.000 0.975 149 Q CA 1.746 57.525 55.803 -0.041 0.000 0.866 149 Q CB -0.622 28.093 28.738 -0.038 0.000 0.915 149 Q HN 0.882 nan 8.270 nan 0.000 0.440 150 Y N 2.016 122.274 120.300 -0.069 0.000 2.089 150 Y HA -0.279 4.263 4.550 -0.012 0.000 0.282 150 Y C 2.613 178.401 175.900 -0.186 0.000 1.139 150 Y CA 2.517 60.562 58.100 -0.091 0.000 1.123 150 Y CB -0.514 37.936 38.460 -0.017 0.000 0.980 150 Y HN 0.283 nan 8.280 nan 0.000 0.493 151 T N -0.975 113.515 114.554 -0.105 0.000 2.746 151 T HA -0.249 4.093 4.350 -0.013 0.000 0.267 151 T C 1.867 175.887 174.700 -1.133 0.000 1.039 151 T CA 1.420 63.287 62.100 -0.388 0.000 1.142 151 T CB -1.074 67.806 68.868 0.021 0.000 0.866 151 T HN 0.340 nan 8.240 nan 0.000 0.444 152 L N 1.529 122.221 121.223 -0.886 0.000 2.013 152 L HA -0.006 4.326 4.340 -0.013 0.000 0.212 152 L C 2.864 179.246 176.870 -0.814 0.000 1.073 152 L CA 2.039 56.263 54.840 -1.026 0.000 0.753 152 L CB -0.805 40.619 42.059 -1.058 0.000 0.890 152 L HN 0.254 nan 8.230 nan 0.000 0.432 153 R N -1.110 119.021 120.500 -0.613 0.000 2.105 153 R HA -0.160 4.173 4.340 -0.013 0.000 0.239 153 R C 2.306 178.348 176.300 -0.430 0.000 1.135 153 R CA 1.218 57.047 56.100 -0.452 0.000 0.967 153 R CB -0.108 29.971 30.300 -0.369 0.000 0.861 153 R HN 0.302 nan 8.270 nan 0.000 0.442 154 R N -0.034 120.126 120.500 -0.567 0.000 2.092 154 R HA -0.134 4.198 4.340 -0.013 0.000 0.231 154 R C 1.867 178.082 176.300 -0.142 0.000 1.119 154 R CA 1.626 57.498 56.100 -0.380 0.000 0.970 154 R CB -0.302 29.753 30.300 -0.408 0.000 0.864 154 R HN 0.501 nan 8.270 nan 0.000 0.440 155 F N -1.805 118.127 119.950 -0.030 0.000 2.746 155 F HA 0.428 4.947 4.527 -0.013 0.000 0.320 155 F C 1.717 177.611 175.800 0.156 0.000 1.097 155 F CA -0.812 57.242 58.000 0.090 0.000 1.195 155 F CB 0.148 39.288 39.000 0.233 0.000 1.056 155 F HN -0.275 nan 8.300 nan 0.000 0.562 156 K N 1.839 122.386 120.400 0.245 0.000 2.032 156 K HA -0.212 4.101 4.320 -0.013 0.000 0.209 156 K C 2.310 179.004 176.600 0.156 0.000 1.048 156 K CA 2.244 58.578 56.287 0.078 0.000 0.927 156 K CB -0.260 32.040 32.500 -0.333 0.000 0.712 156 K HN 0.437 nan 8.250 nan 0.000 0.441 157 S N 0.121 115.870 115.700 0.082 0.000 2.399 157 S HA -0.111 4.351 4.470 -0.013 0.000 0.231 157 S C 2.122 176.789 174.600 0.111 0.000 1.022 157 S CA 0.978 59.225 58.200 0.079 0.000 0.983 157 S CB -0.276 62.941 63.200 0.028 0.000 0.803 157 S HN 0.398 nan 8.310 nan 0.000 0.480 158 A N 1.093 123.983 122.820 0.117 0.000 1.898 158 A HA 0.163 4.475 4.320 -0.013 0.000 0.216 158 A C 1.901 179.475 177.584 -0.016 0.000 1.181 158 A CA 1.211 53.257 52.037 0.014 0.000 0.620 158 A CB -1.055 17.907 19.000 -0.063 0.000 0.819 158 A HN 0.553 nan 8.150 nan 0.000 0.442 159 F N -0.336 119.713 119.950 0.165 0.000 2.234 159 F HA 0.267 4.786 4.527 -0.013 0.000 0.299 159 F C 1.794 177.713 175.800 0.198 0.000 1.087 159 F CA 0.989 59.098 58.000 0.181 0.000 1.340 159 F CB -0.325 38.850 39.000 0.293 0.000 1.031 159 F HN 0.543 nan 8.300 nan 0.000 0.500 160 G N -0.185 108.848 108.800 0.387 0.000 2.698 160 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.225 160 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.225 160 G C 0.554 175.674 174.900 0.366 0.000 1.345 160 G CA -0.153 45.118 45.100 0.286 0.000 0.871 160 G HN 0.457 nan 8.290 nan 0.000 0.540 161 S N -1.319 114.540 115.700 0.264 0.000 2.556 161 S HA 0.131 4.593 4.470 -0.013 0.000 0.216 161 S C 1.463 176.173 174.600 0.184 0.000 0.970 161 S CA 1.024 59.375 58.200 0.253 0.000 0.912 161 S CB -0.058 63.241 63.200 0.165 0.000 0.790 161 S HN 0.993 nan 8.310 nan 0.000 0.504 162 H N 3.574 122.696 119.070 0.087 0.000 2.321 162 H HA 0.114 4.663 4.556 -0.013 0.000 0.300 162 H C -1.693 173.602 175.328 -0.055 0.000 1.087 162 H CA 1.273 57.333 56.048 0.021 0.000 1.319 162 H CB -1.125 28.649 29.762 0.020 0.000 1.379 162 H HN 0.389 nan 8.280 nan 0.000 0.501 163 P HA 0.087 nan 4.420 nan 0.000 0.279 163 P C -0.553 176.435 177.300 -0.520 0.000 1.252 163 P CA -0.064 62.784 63.100 -0.420 0.000 0.811 163 P CB 1.033 32.444 31.700 -0.482 0.000 1.035 164 T N -1.221 113.090 114.554 -0.406 0.000 2.856 164 T HA 0.489 4.831 4.350 -0.013 0.000 0.292 164 T C -0.285 174.213 174.700 -0.337 0.000 0.980 164 T CA -0.400 61.548 62.100 -0.253 0.000 1.091 164 T CB -0.264 68.526 68.868 -0.130 0.000 0.936 164 T HN 0.102 nan 8.240 nan 0.000 0.503 165 F N 1.753 121.736 119.950 0.054 0.000 2.415 165 F HA 0.465 4.984 4.527 -0.013 0.000 0.348 165 F C 0.866 176.815 175.800 0.248 0.000 1.119 165 F CA -0.798 57.303 58.000 0.168 0.000 1.069 165 F CB 1.313 40.415 39.000 0.171 0.000 1.124 165 F HN 0.491 nan 8.300 nan 0.000 0.472 166 E N 1.766 122.144 120.200 0.297 0.000 2.234 166 E HA 0.095 4.438 4.350 -0.013 0.000 0.266 166 E C -0.978 175.375 176.600 -0.412 0.000 0.877 166 E CA -0.629 55.782 56.400 0.017 0.000 0.758 166 E CB 1.927 31.575 29.700 -0.087 0.000 1.170 166 E HN 0.645 nan 8.360 nan 0.000 0.415 167 H N 3.632 122.304 119.070 -0.663 0.000 3.015 167 H HA 0.163 4.711 4.556 -0.013 0.000 0.268 167 H C -0.764 174.310 175.328 -0.423 0.000 1.113 167 H CA -0.214 55.286 56.048 -0.914 0.000 1.479 167 H CB 0.372 29.854 29.762 -0.467 0.000 1.493 167 H HN 0.116 nan 8.280 nan 0.000 0.486 168 L N 9.908 130.826 121.223 -0.509 0.000 2.529 168 L HA 0.315 4.647 4.340 -0.013 0.000 0.246 168 L C -2.497 174.368 176.870 -0.008 0.000 1.394 168 L CA -1.634 53.039 54.840 -0.278 0.000 0.906 168 L CB 1.094 42.996 42.059 -0.262 0.000 1.170 168 L HN 0.541 nan 8.230 nan 0.000 0.501 169 P HA 0.153 nan 4.420 nan 0.000 0.276 169 P C -0.123 177.424 177.300 0.413 0.000 1.261 169 P CA -0.258 62.988 63.100 0.242 0.000 0.800 169 P CB 1.007 32.834 31.700 0.211 0.000 1.066 170 S N -0.496 115.479 115.700 0.459 0.000 2.563 170 S HA 0.330 4.792 4.470 -0.013 0.000 0.284 170 S C 0.767 175.122 174.600 -0.408 0.000 1.331 170 S CA 0.050 58.319 58.200 0.117 0.000 1.047 170 S CB -0.679 62.693 63.200 0.285 0.000 0.859 170 S HN 0.618 nan 8.310 nan 0.000 0.514 171 G N 1.335 109.189 108.800 -1.577 0.000 2.537 171 G HA2 0.561 4.513 3.960 -0.013 0.000 0.297 171 G HA3 0.561 4.513 3.960 -0.013 0.000 0.297 171 G C -0.831 173.340 174.900 -1.216 0.000 1.310 171 G CA -0.487 43.668 45.100 -1.575 0.000 1.027 171 G HN 0.885 nan 8.290 nan 0.000 0.505 172 V N -0.387 119.066 119.914 -0.770 0.000 2.680 172 V HA 0.429 4.541 4.120 -0.013 0.000 0.309 172 V C -1.077 175.014 176.094 -0.005 0.000 1.052 172 V CA -0.924 61.196 62.300 -0.300 0.000 0.908 172 V CB 1.936 33.601 31.823 -0.263 0.000 1.001 172 V HN 0.707 nan 8.190 nan 0.000 0.431 173 D N 4.290 124.926 120.400 0.393 0.000 2.359 173 D HA 0.080 4.713 4.640 -0.013 0.000 0.250 173 D C 1.082 177.588 176.300 0.344 0.000 1.264 173 D CA 0.299 54.584 54.000 0.476 0.000 0.911 173 D CB 1.471 42.568 40.800 0.494 0.000 1.056 173 D HN 0.553 nan 8.370 nan 0.000 0.499 174 V N 1.820 121.864 119.914 0.218 0.000 3.380 174 V HA -0.037 4.076 4.120 -0.013 0.000 0.268 174 V C 1.877 178.051 176.094 0.133 0.000 1.168 174 V CA 0.560 62.954 62.300 0.157 0.000 1.156 174 V CB -0.388 31.494 31.823 0.098 0.000 0.785 174 V HN 0.191 nan 8.190 nan 0.000 0.487 175 K N -0.014 120.466 120.400 0.133 0.000 2.242 175 K HA 0.250 4.562 4.320 -0.013 0.000 0.200 175 K C 2.742 179.374 176.600 0.053 0.000 1.050 175 K CA 1.383 57.720 56.287 0.083 0.000 0.981 175 K CB -0.119 32.425 32.500 0.073 0.000 0.795 175 K HN 0.809 nan 8.250 nan 0.000 0.477 176 R N 0.017 120.557 120.500 0.067 0.000 2.066 176 R HA 0.272 4.604 4.340 -0.013 0.000 0.224 176 R C 0.927 177.077 176.300 -0.251 0.000 1.122 176 R CA 1.050 57.102 56.100 -0.080 0.000 0.974 176 R CB -0.712 29.559 30.300 -0.049 0.000 0.871 176 R HN 0.377 nan 8.270 nan 0.000 0.435 177 F N 1.307 121.263 119.950 0.010 0.000 2.377 177 F HA 0.503 5.021 4.527 -0.014 0.000 0.360 177 F C 0.498 176.288 175.800 -0.015 0.000 1.147 177 F CA 0.023 58.006 58.000 -0.030 0.000 1.170 177 F CB 1.621 40.599 39.000 -0.037 0.000 1.339 177 F HN 0.093 nan 8.300 nan 0.000 0.552 178 T N 4.025 118.631 114.554 0.087 0.000 2.916 178 T HA 0.468 4.810 4.350 -0.013 0.000 0.305 178 T C -2.836 171.888 174.700 0.039 0.000 1.119 178 T CA -2.280 59.856 62.100 0.060 0.000 1.008 178 T CB 1.603 70.492 68.868 0.035 0.000 1.129 178 T HN 0.025 nan 8.240 nan 0.000 0.480 179 P HA 0.327 nan 4.420 nan 0.000 0.266 179 P C -1.166 176.145 177.300 0.019 0.000 1.195 179 P CA -0.228 62.890 63.100 0.031 0.000 0.768 179 P CB 0.306 32.024 31.700 0.031 0.000 0.838 180 A N 2.713 125.544 122.820 0.018 0.000 2.388 180 A HA 0.439 4.751 4.320 -0.013 0.000 0.257 180 A C 0.629 178.220 177.584 0.012 0.000 1.095 180 A CA -0.157 51.886 52.037 0.010 0.000 0.791 180 A CB -0.446 18.561 19.000 0.012 0.000 1.029 180 A HN 0.625 nan 8.150 nan 0.000 0.489 181 T N 0.962 115.520 114.554 0.008 0.000 2.900 181 T HA 0.273 4.615 4.350 -0.013 0.000 0.307 181 T C -1.784 172.922 174.700 0.011 0.000 1.065 181 T CA -0.877 61.229 62.100 0.009 0.000 1.105 181 T CB 0.360 69.232 68.868 0.006 0.000 0.979 181 T HN 0.383 nan 8.240 nan 0.000 0.544 182 P HA -0.151 nan 4.420 nan 0.000 0.217 182 P C 1.475 178.783 177.300 0.013 0.000 1.151 182 P CA 1.229 64.337 63.100 0.013 0.000 0.849 182 P CB 0.092 31.800 31.700 0.012 0.000 0.787 183 E N -0.449 119.757 120.200 0.009 0.000 2.031 183 E HA -0.220 4.123 4.350 -0.013 0.000 0.193 183 E C 1.444 178.048 176.600 0.007 0.000 0.994 183 E CA 1.434 57.838 56.400 0.008 0.000 0.800 183 E CB -0.340 29.363 29.700 0.005 0.000 0.752 183 E HN 0.137 nan 8.360 nan 0.000 0.447 184 D N 0.282 120.685 120.400 0.005 0.000 2.117 184 D HA -0.156 4.476 4.640 -0.013 0.000 0.198 184 D C 1.822 178.127 176.300 0.008 0.000 0.982 184 D CA 0.960 54.961 54.000 0.002 0.000 0.828 184 D CB -0.215 40.583 40.800 -0.003 0.000 0.967 184 D HN 0.169 nan 8.370 nan 0.000 0.464 185 K N 0.499 120.907 120.400 0.014 0.000 2.057 185 K HA -0.116 4.196 4.320 -0.013 0.000 0.207 185 K C 2.183 178.802 176.600 0.031 0.000 1.049 185 K CA 1.274 57.576 56.287 0.024 0.000 0.931 185 K CB -0.096 32.420 32.500 0.026 0.000 0.714 185 K HN -0.093 nan 8.250 nan 0.000 0.440 186 S N -0.241 115.474 115.700 0.025 0.000 2.368 186 S HA -0.103 4.359 4.470 -0.013 0.000 0.225 186 S C 1.925 176.540 174.600 0.024 0.000 1.030 186 S CA 1.218 59.435 58.200 0.028 0.000 0.999 186 S CB -0.301 62.912 63.200 0.021 0.000 0.844 186 S HN 0.494 nan 8.310 nan 0.000 0.459 187 A N 0.409 123.238 122.820 0.014 0.000 1.898 187 A HA -0.040 4.272 4.320 -0.013 0.000 0.216 187 A C 2.330 179.915 177.584 0.001 0.000 1.181 187 A CA 2.138 54.178 52.037 0.005 0.000 0.620 187 A CB -1.454 17.546 19.000 -0.000 0.000 0.819 187 A HN 0.565 nan 8.150 nan 0.000 0.442 188 T N -0.244 114.314 114.554 0.007 0.000 2.684 188 T HA -0.164 4.178 4.350 -0.013 0.000 0.267 188 T C 2.079 176.785 174.700 0.009 0.000 1.036 188 T CA 1.742 63.844 62.100 0.005 0.000 1.148 188 T CB -0.236 68.641 68.868 0.016 0.000 0.863 188 T HN 0.517 nan 8.240 nan 0.000 0.436 189 R N 0.856 121.386 120.500 0.049 0.000 2.081 189 R HA -0.007 4.325 4.340 -0.013 0.000 0.235 189 R C 2.594 178.909 176.300 0.024 0.000 1.131 189 R CA 1.268 57.430 56.100 0.103 0.000 0.960 189 R CB -0.114 30.278 30.300 0.152 0.000 0.856 189 R HN 0.353 nan 8.270 nan 0.000 0.436 190 K N 0.462 120.867 120.400 0.009 0.000 2.097 190 K HA -0.170 4.142 4.320 -0.013 0.000 0.206 190 K C 2.039 178.595 176.600 -0.074 0.000 1.049 190 K CA 1.116 57.390 56.287 -0.021 0.000 0.933 190 K CB -0.058 32.440 32.500 -0.004 0.000 0.717 190 K HN 0.077 nan 8.250 nan 0.000 0.442 191 K N 1.289 121.645 120.400 -0.074 0.000 2.103 191 K HA -0.122 4.190 4.320 -0.013 0.000 0.207 191 K C 1.721 178.219 176.600 -0.170 0.000 1.048 191 K CA 1.103 57.335 56.287 -0.093 0.000 0.930 191 K CB 0.012 32.474 32.500 -0.063 0.000 0.716 191 K HN 0.069 nan 8.250 nan 0.000 0.444 192 L N -0.338 120.724 121.223 -0.268 0.000 2.599 192 L HA 0.108 4.441 4.340 -0.013 0.000 0.230 192 L C 1.028 177.401 176.870 -0.828 0.000 1.141 192 L CA 0.522 55.039 54.840 -0.540 0.000 0.877 192 L CB 0.201 41.870 42.059 -0.651 0.000 1.009 192 L HN 0.546 nan 8.230 nan 0.000 0.447 193 G N -0.829 107.682 108.800 -0.481 0.000 2.137 193 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.237 193 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.237 193 G C -0.039 174.772 174.900 -0.150 0.000 1.002 193 G CA -0.245 44.672 45.100 -0.304 0.000 0.702 193 G HN 0.119 nan 8.290 nan 0.000 0.515 194 F N 0.140 120.090 119.950 0.000 0.000 2.611 194 F HA 0.894 5.413 4.527 -0.015 0.000 0.374 194 F C 0.965 176.766 175.800 0.000 0.000 1.110 194 F CA -0.700 57.299 58.000 -0.001 0.000 1.090 194 F CB 0.914 39.913 39.000 -0.002 0.000 1.388 194 F HN 0.304 nan 8.300 nan 0.000 0.501 195 T N -3.590 111.098 114.554 0.223 0.000 2.773 195 T HA 0.339 4.682 4.350 -0.013 0.000 0.278 195 T C 0.146 174.897 174.700 0.086 0.000 1.011 195 T CA -0.576 61.592 62.100 0.113 0.000 1.014 195 T CB 1.209 70.121 68.868 0.073 0.000 1.293 195 T HN 0.277 nan 8.240 nan 0.000 0.554 196 D N 0.911 121.343 120.400 0.053 0.000 2.263 196 D HA -0.007 4.625 4.640 -0.013 0.000 0.208 196 D C 2.109 178.423 176.300 0.023 0.000 0.971 196 D CA 1.884 55.907 54.000 0.037 0.000 0.867 196 D CB -0.334 40.482 40.800 0.027 0.000 0.929 196 D HN 0.820 nan 8.370 nan 0.000 0.492 197 T N -3.143 111.421 114.554 0.017 0.000 3.044 197 T HA 0.040 4.382 4.350 -0.013 0.000 0.250 197 T C 0.929 175.614 174.700 -0.025 0.000 1.081 197 T CA -0.167 61.932 62.100 -0.001 0.000 1.040 197 T CB -0.245 68.623 68.868 -0.000 0.000 0.962 197 T HN -0.179 nan 8.240 nan 0.000 0.506 198 T N 5.182 119.716 114.554 -0.033 0.000 2.829 198 T HA 0.259 4.601 4.350 -0.013 0.000 0.293 198 T C -2.643 171.975 174.700 -0.135 0.000 0.970 198 T CA -0.738 61.292 62.100 -0.117 0.000 1.168 198 T CB 0.557 69.305 68.868 -0.200 0.000 0.911 198 T HN 0.223 nan 8.240 nan 0.000 0.535 199 P HA 0.321 nan 4.420 nan 0.000 0.276 199 P C -0.986 176.207 177.300 -0.178 0.000 1.253 199 P CA -0.335 62.691 63.100 -0.124 0.000 0.766 199 P CB 0.529 32.168 31.700 -0.102 0.000 0.845 200 V N 6.053 125.890 119.914 -0.128 0.000 2.407 200 V HA 0.388 4.500 4.120 -0.013 0.000 0.291 200 V C 0.150 176.204 176.094 -0.067 0.000 1.018 200 V CA -0.450 61.773 62.300 -0.128 0.000 0.842 200 V CB 1.508 33.286 31.823 -0.075 0.000 0.996 200 V HN 0.379 nan 8.190 nan 0.000 0.426 201 I N 4.263 124.784 120.570 -0.082 0.000 2.339 201 I HA 0.737 4.899 4.170 -0.013 0.000 0.290 201 I C 0.394 176.468 176.117 -0.073 0.000 0.994 201 I CA -0.391 60.866 61.300 -0.071 0.000 1.191 201 I CB 1.750 39.693 38.000 -0.095 0.000 1.343 201 I HN 0.655 nan 8.210 nan 0.000 0.458 202 A N 5.376 128.166 122.820 -0.050 0.000 2.317 202 A HA 0.617 4.929 4.320 -0.013 0.000 0.327 202 A C -0.803 176.637 177.584 -0.240 0.000 1.178 202 A CA -0.445 51.571 52.037 -0.035 0.000 0.817 202 A CB 1.318 20.392 19.000 0.123 0.000 1.189 202 A HN 0.841 nan 8.150 nan 0.000 0.489 203 C N 4.196 123.369 119.300 -0.212 0.000 2.386 203 C HA 0.547 4.999 4.460 -0.013 0.000 0.318 203 C C -0.990 173.960 174.990 -0.066 0.000 1.128 203 C CA -1.116 57.701 59.018 -0.336 0.000 1.438 203 C CB -0.794 26.781 27.740 -0.276 0.000 1.987 203 C HN 0.797 nan 8.230 nan 0.000 0.426 204 N N 3.777 122.566 118.700 0.149 0.000 2.422 204 N HA 0.668 5.400 4.740 -0.013 0.000 0.266 204 N C -0.707 174.895 175.510 0.154 0.000 1.007 204 N CA 0.089 53.261 53.050 0.202 0.000 0.941 204 N CB 1.682 40.335 38.487 0.277 0.000 1.115 204 N HN 0.729 nan 8.380 nan 0.000 0.492 205 S N 0.383 116.137 115.700 0.090 0.000 2.680 205 S HA 0.198 4.660 4.470 -0.013 0.000 0.284 205 S C -0.739 173.902 174.600 0.069 0.000 1.055 205 S CA -0.865 57.372 58.200 0.062 0.000 0.849 205 S CB 1.450 64.669 63.200 0.032 0.000 1.068 205 S HN 0.472 nan 8.310 nan 0.000 0.453 206 R N 1.109 121.647 120.500 0.063 0.000 2.640 206 R HA 0.174 4.506 4.340 -0.013 0.000 0.270 206 R C -0.310 176.043 176.300 0.088 0.000 1.024 206 R CA 0.196 56.339 56.100 0.072 0.000 1.085 206 R CB 0.022 30.357 30.300 0.058 0.000 0.963 206 R HN 0.445 nan 8.270 nan 0.000 0.426 207 L N 4.611 125.902 121.223 0.115 0.000 2.395 207 L HA 0.176 4.508 4.340 -0.013 0.000 0.268 207 L C -0.137 176.844 176.870 0.185 0.000 1.223 207 L CA -0.441 54.502 54.840 0.171 0.000 1.093 207 L CB -0.256 41.916 42.059 0.188 0.000 1.349 207 L HN 0.374 nan 8.230 nan 0.000 0.427 208 V N 0.015 119.999 119.914 0.116 0.000 2.962 208 V HA 0.502 4.615 4.120 -0.013 0.000 0.313 208 V C -2.200 173.770 176.094 -0.208 0.000 1.099 208 V CA -1.838 60.443 62.300 -0.033 0.000 0.971 208 V CB 1.923 33.723 31.823 -0.039 0.000 1.028 208 V HN 0.109 nan 8.190 nan 0.000 0.430 209 P HA -0.204 nan 4.420 nan 0.000 0.216 209 P C 1.640 178.809 177.300 -0.217 0.000 1.154 209 P CA 2.431 65.100 63.100 -0.719 0.000 0.865 209 P CB -0.052 31.219 31.700 -0.715 0.000 0.789 210 R N -0.354 120.059 120.500 -0.145 0.000 2.237 210 R HA -0.026 4.306 4.340 -0.013 0.000 0.219 210 R C 1.556 177.846 176.300 -0.016 0.000 1.080 210 R CA 1.074 57.139 56.100 -0.059 0.000 0.995 210 R CB -0.676 29.600 30.300 -0.041 0.000 0.875 210 R HN 0.061 nan 8.270 nan 0.000 0.462 211 K N 0.486 120.883 120.400 -0.005 0.000 2.366 211 K HA 0.040 4.352 4.320 -0.013 0.000 0.198 211 K C 1.059 177.676 176.600 0.029 0.000 1.044 211 K CA 0.949 57.248 56.287 0.020 0.000 0.973 211 K CB 0.032 32.547 32.500 0.025 0.000 0.767 211 K HN 0.557 nan 8.250 nan 0.000 0.475 212 G N 2.012 110.836 108.800 0.041 0.000 2.147 212 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.244 212 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.244 212 G C 0.649 175.577 174.900 0.045 0.000 1.005 212 G CA 0.720 45.847 45.100 0.046 0.000 0.713 212 G HN 0.314 nan 8.290 nan 0.000 0.515 213 Q N 0.366 120.211 119.800 0.076 0.000 2.124 213 Q HA 0.010 4.342 4.340 -0.013 0.000 0.202 213 Q C 2.317 178.364 176.000 0.079 0.000 0.977 213 Q CA 2.150 57.989 55.803 0.060 0.000 0.850 213 Q CB -0.166 28.633 28.738 0.102 0.000 0.901 213 Q HN 0.769 nan 8.270 nan 0.000 0.429 214 D N -0.563 119.929 120.400 0.153 0.000 2.117 214 D HA -0.129 4.503 4.640 -0.013 0.000 0.197 214 D C 1.522 177.866 176.300 0.074 0.000 0.987 214 D CA 1.576 55.657 54.000 0.134 0.000 0.829 214 D CB -0.629 40.316 40.800 0.241 0.000 0.961 214 D HN 0.029 nan 8.370 nan 0.000 0.460 215 S N -0.003 115.734 115.700 0.061 0.000 2.368 215 S HA -0.069 4.393 4.470 -0.013 0.000 0.225 215 S C 1.789 176.393 174.600 0.007 0.000 1.030 215 S CA 0.448 58.666 58.200 0.030 0.000 0.999 215 S CB -0.294 62.920 63.200 0.022 0.000 0.844 215 S HN 0.119 nan 8.310 nan 0.000 0.459 216 L N 1.597 122.817 121.223 -0.006 0.000 2.017 216 L HA 0.009 4.341 4.340 -0.013 0.000 0.208 216 L C 2.084 178.935 176.870 -0.033 0.000 1.073 216 L CA 1.438 56.258 54.840 -0.035 0.000 0.745 216 L CB -1.058 40.963 42.059 -0.064 0.000 0.894 216 L HN 0.306 nan 8.230 nan 0.000 0.432 217 I N -0.835 119.723 120.570 -0.019 0.000 2.226 217 I HA -0.339 3.823 4.170 -0.013 0.000 0.245 217 I C 2.283 178.397 176.117 -0.005 0.000 1.100 217 I CA 1.246 62.538 61.300 -0.014 0.000 1.374 217 I CB -0.254 37.754 38.000 0.014 0.000 1.057 217 I HN 0.238 nan 8.210 nan 0.000 0.413 218 K N 0.580 120.983 120.400 0.005 0.000 2.283 218 K HA -0.040 4.273 4.320 -0.013 0.000 0.202 218 K C 2.021 178.619 176.600 -0.003 0.000 1.048 218 K CA 1.167 57.457 56.287 0.006 0.000 0.948 218 K CB -0.104 32.405 32.500 0.014 0.000 0.742 218 K HN 0.308 nan 8.250 nan 0.000 0.458 219 A N 0.600 123.414 122.820 -0.011 0.000 2.123 219 A HA -0.014 4.298 4.320 -0.013 0.000 0.214 219 A C 1.910 179.480 177.584 -0.023 0.000 1.152 219 A CA 0.564 52.591 52.037 -0.017 0.000 0.728 219 A CB -0.141 18.846 19.000 -0.021 0.000 0.814 219 A HN 0.076 nan 8.150 nan 0.000 0.464 220 M N -0.158 119.426 119.600 -0.027 0.000 2.108 220 M HA -0.078 4.394 4.480 -0.013 0.000 0.261 220 M C -0.510 175.774 176.300 -0.026 0.000 1.066 220 M CA 1.410 56.690 55.300 -0.033 0.000 1.107 220 M CB -2.311 30.265 32.600 -0.040 0.000 1.356 220 M HN 0.107 nan 8.290 nan 0.000 0.406 221 P HA -0.185 nan 4.420 nan 0.000 0.216 221 P C 1.573 178.864 177.300 -0.016 0.000 1.154 221 P CA 1.426 64.518 63.100 -0.014 0.000 0.865 221 P CB -0.193 31.502 31.700 -0.009 0.000 0.789 222 Q N -0.956 118.834 119.800 -0.016 0.000 2.079 222 Q HA -0.093 4.239 4.340 -0.013 0.000 0.200 222 Q C 2.107 178.094 176.000 -0.021 0.000 0.974 222 Q CA 1.195 56.988 55.803 -0.017 0.000 0.840 222 Q CB -0.634 28.096 28.738 -0.015 0.000 0.898 222 Q HN 0.101 nan 8.270 nan 0.000 0.430 223 V N 1.102 121.000 119.914 -0.027 0.000 2.287 223 V HA -0.288 3.824 4.120 -0.013 0.000 0.248 223 V C 2.134 178.206 176.094 -0.035 0.000 1.053 223 V CA 1.746 64.026 62.300 -0.033 0.000 1.027 223 V CB -0.503 31.295 31.823 -0.042 0.000 0.646 223 V HN 0.348 nan 8.190 nan 0.000 0.447 224 I N 0.525 121.074 120.570 -0.035 0.000 2.226 224 I HA -0.245 3.918 4.170 -0.013 0.000 0.245 224 I C 2.664 178.765 176.117 -0.026 0.000 1.100 224 I CA 1.469 62.749 61.300 -0.034 0.000 1.374 224 I CB -0.627 37.355 38.000 -0.030 0.000 1.057 224 I HN 0.281 nan 8.210 nan 0.000 0.413 225 A N 0.711 123.519 122.820 -0.021 0.000 1.908 225 A HA -0.186 4.127 4.320 -0.013 0.000 0.218 225 A C 2.517 180.091 177.584 -0.018 0.000 1.181 225 A CA 2.067 54.094 52.037 -0.017 0.000 0.627 225 A CB -0.815 18.177 19.000 -0.014 0.000 0.818 225 A HN 0.442 nan 8.150 nan 0.000 0.445 226 A N -1.488 121.320 122.820 -0.020 0.000 1.898 226 A HA 0.082 4.394 4.320 -0.013 0.000 0.214 226 A C 1.283 178.853 177.584 -0.024 0.000 1.183 226 A CA 0.687 52.712 52.037 -0.020 0.000 0.622 226 A CB 0.043 19.031 19.000 -0.020 0.000 0.824 226 A HN 0.268 nan 8.150 nan 0.000 0.444 227 R N -0.852 119.630 120.500 -0.030 0.000 2.547 227 R HA 0.285 4.617 4.340 -0.013 0.000 0.280 227 R C -2.657 173.618 176.300 -0.042 0.000 1.630 227 R CA -1.941 54.137 56.100 -0.037 0.000 1.470 227 R CB 0.376 30.650 30.300 -0.044 0.000 1.178 227 R HN 0.169 nan 8.270 nan 0.000 0.591 228 P HA -0.149 nan 4.420 nan 0.000 0.221 228 P C 0.543 177.818 177.300 -0.042 0.000 1.145 228 P CA 1.233 64.314 63.100 -0.032 0.000 0.795 228 P CB 0.311 31.998 31.700 -0.021 0.000 0.775 229 D N -1.619 118.748 120.400 -0.055 0.000 2.340 229 D HA 0.124 4.757 4.640 -0.013 0.000 0.217 229 D C 0.412 176.631 176.300 -0.135 0.000 1.081 229 D CA -0.365 53.589 54.000 -0.078 0.000 0.842 229 D CB -0.662 40.099 40.800 -0.065 0.000 0.934 229 D HN -0.032 nan 8.370 nan 0.000 0.511 230 A N 0.673 123.422 122.820 -0.119 0.000 2.520 230 A HA 0.252 4.564 4.320 -0.013 0.000 0.245 230 A C 0.229 177.704 177.584 -0.180 0.000 1.072 230 A CA -0.024 51.925 52.037 -0.146 0.000 0.761 230 A CB 0.350 19.289 19.000 -0.102 0.000 1.004 230 A HN 0.107 nan 8.150 nan 0.000 0.499 231 Q N 1.210 120.858 119.800 -0.253 0.000 2.331 231 Q HA 0.399 4.731 4.340 -0.013 0.000 0.267 231 Q C -1.391 174.502 176.000 -0.178 0.000 1.006 231 Q CA -0.722 54.925 55.803 -0.261 0.000 0.818 231 Q CB 1.989 30.405 28.738 -0.536 0.000 1.276 231 Q HN 0.647 nan 8.270 nan 0.000 0.450 232 L N 4.097 125.238 121.223 -0.137 0.000 2.257 232 L HA 0.379 4.711 4.340 -0.013 0.000 0.290 232 L C -1.199 175.589 176.870 -0.136 0.000 1.044 232 L CA -0.066 54.692 54.840 -0.136 0.000 0.810 232 L CB 0.463 42.433 42.059 -0.147 0.000 1.193 232 L HN 0.508 nan 8.230 nan 0.000 0.425 233 L N 6.984 128.149 121.223 -0.097 0.000 2.255 233 L HA 0.432 4.765 4.340 -0.013 0.000 0.289 233 L C -0.333 176.469 176.870 -0.114 0.000 1.046 233 L CA -0.313 54.488 54.840 -0.065 0.000 0.816 233 L CB 0.957 43.036 42.059 0.034 0.000 1.197 233 L HN 0.556 nan 8.230 nan 0.000 0.427 234 I N 4.484 124.938 120.570 -0.192 0.000 2.291 234 I HA 0.210 4.373 4.170 -0.013 0.000 0.290 234 I C -0.293 175.806 176.117 -0.030 0.000 1.050 234 I CA -0.401 60.799 61.300 -0.167 0.000 1.245 234 I CB 1.311 39.093 38.000 -0.364 0.000 1.405 234 I HN 0.257 nan 8.210 nan 0.000 0.478 235 V N 6.244 126.169 119.914 0.018 0.000 2.370 235 V HA 0.910 5.022 4.120 -0.013 0.000 0.283 235 V C 0.529 176.674 176.094 0.085 0.000 1.023 235 V CA -0.213 62.125 62.300 0.065 0.000 0.857 235 V CB 0.803 32.672 31.823 0.076 0.000 0.985 235 V HN 1.025 nan 8.190 nan 0.000 0.443 236 G N 3.898 112.757 108.800 0.098 0.000 2.361 236 G HA2 0.374 4.326 3.960 -0.013 0.000 0.331 236 G HA3 0.374 4.326 3.960 -0.013 0.000 0.331 236 G C -0.750 174.215 174.900 0.108 0.000 1.324 236 G CA -0.212 44.948 45.100 0.100 0.000 0.984 236 G HN 1.241 nan 8.290 nan 0.000 0.586 237 S N -1.298 114.459 115.700 0.095 0.000 2.599 237 S HA 1.068 5.530 4.470 -0.013 0.000 0.287 237 S C 0.088 174.740 174.600 0.086 0.000 1.105 237 S CA 0.359 58.612 58.200 0.088 0.000 0.899 237 S CB 2.069 65.310 63.200 0.068 0.000 1.100 237 S HN 2.810 nan 8.310 nan 0.000 0.482 238 G N -0.587 108.262 108.800 0.083 0.000 2.328 238 G HA2 0.499 4.451 3.960 -0.013 0.000 0.299 238 G HA3 0.499 4.451 3.960 -0.013 0.000 0.299 238 G C 0.132 175.087 174.900 0.091 0.000 1.435 238 G CA 0.033 45.185 45.100 0.087 0.000 0.865 238 G HN 1.069 nan 8.290 nan 0.000 0.601 239 R N -1.192 119.365 120.500 0.095 0.000 2.189 239 R HA 0.029 4.362 4.340 -0.013 0.000 0.223 239 R C 1.935 178.325 176.300 0.150 0.000 1.092 239 R CA 2.240 58.396 56.100 0.095 0.000 0.989 239 R CB -0.965 29.383 30.300 0.080 0.000 0.876 239 R HN 0.861 nan 8.270 nan 0.000 0.457 240 Y N 1.108 121.418 120.300 0.016 0.000 2.529 240 Y HA 0.098 4.644 4.550 -0.007 0.000 0.290 240 Y C 2.146 178.052 175.900 0.010 0.000 1.177 240 Y CA 0.272 58.383 58.100 0.018 0.000 1.305 240 Y CB -0.040 38.440 38.460 0.033 0.000 1.047 240 Y HN 0.544 nan 8.280 nan 0.000 0.522 241 E N -0.288 119.923 120.200 0.019 0.000 2.070 241 E HA -0.260 4.083 4.350 -0.013 0.000 0.197 241 E C 2.263 178.715 176.600 -0.248 0.000 1.004 241 E CA 2.079 58.418 56.400 -0.102 0.000 0.805 241 E CB -0.015 29.638 29.700 -0.078 0.000 0.744 241 E HN 0.544 nan 8.360 nan 0.000 0.451 242 S N -0.432 115.158 115.700 -0.184 0.000 2.382 242 S HA -0.151 4.311 4.470 -0.013 0.000 0.228 242 S C 2.087 176.554 174.600 -0.222 0.000 1.027 242 S CA 1.732 59.817 58.200 -0.191 0.000 0.991 242 S CB -0.727 62.406 63.200 -0.112 0.000 0.823 242 S HN 0.219 nan 8.310 nan 0.000 0.469 243 T N 2.977 117.365 114.554 -0.278 0.000 2.777 243 T HA 0.159 4.501 4.350 -0.013 0.000 0.266 243 T C 1.754 176.227 174.700 -0.380 0.000 1.040 243 T CA 1.297 63.184 62.100 -0.355 0.000 1.141 243 T CB -0.500 68.048 68.868 -0.534 0.000 0.868 243 T HN 0.300 nan 8.240 nan 0.000 0.444 244 L N 0.416 121.381 121.223 -0.430 0.000 2.046 244 L HA -0.082 4.251 4.340 -0.013 0.000 0.208 244 L C 2.922 179.784 176.870 -0.012 0.000 1.077 244 L CA 1.392 56.140 54.840 -0.153 0.000 0.747 244 L CB -0.482 41.619 42.059 0.071 0.000 0.896 244 L HN 0.160 nan 8.230 nan 0.000 0.432 245 R N -0.493 119.821 120.500 -0.310 0.000 2.096 245 R HA -0.164 4.168 4.340 -0.013 0.000 0.235 245 R C 2.446 178.681 176.300 -0.108 0.000 1.127 245 R CA 1.188 57.080 56.100 -0.347 0.000 0.968 245 R CB -0.310 29.673 30.300 -0.529 0.000 0.861 245 R HN 0.286 nan 8.270 nan 0.000 0.440 246 R N 0.523 120.951 120.500 -0.119 0.000 2.075 246 R HA -0.117 4.216 4.340 -0.013 0.000 0.232 246 R C 1.963 178.244 176.300 -0.032 0.000 1.126 246 R CA 1.096 57.154 56.100 -0.070 0.000 0.963 246 R CB -0.116 30.136 30.300 -0.080 0.000 0.858 246 R HN 0.074 nan 8.270 nan 0.000 0.435 247 L N 0.449 121.652 121.223 -0.032 0.000 2.131 247 L HA -0.083 4.249 4.340 -0.013 0.000 0.210 247 L C 2.074 178.965 176.870 0.034 0.000 1.092 247 L CA 1.876 56.715 54.840 -0.001 0.000 0.759 247 L CB -0.830 41.224 42.059 -0.008 0.000 0.903 247 L HN 0.216 nan 8.230 nan 0.000 0.435 248 A N -2.340 120.527 122.820 0.080 0.000 2.278 248 A HA 0.039 4.351 4.320 -0.013 0.000 0.212 248 A C 2.030 179.662 177.584 0.080 0.000 1.213 248 A CA 0.790 52.892 52.037 0.109 0.000 0.840 248 A CB -0.692 18.456 19.000 0.246 0.000 0.866 248 A HN 0.392 nan 8.150 nan 0.000 0.489 249 T N 0.682 115.263 114.554 0.046 0.000 2.699 249 T HA -0.140 4.202 4.350 -0.013 0.000 0.268 249 T C 1.067 175.783 174.700 0.027 0.000 1.036 249 T CA 1.786 63.903 62.100 0.030 0.000 1.147 249 T CB -0.251 68.622 68.868 0.009 0.000 0.862 249 T HN 0.481 nan 8.240 nan 0.000 0.446 250 D N 0.891 121.304 120.400 0.021 0.000 2.340 250 D HA 0.061 4.693 4.640 -0.013 0.000 0.220 250 D C 1.354 177.663 176.300 0.015 0.000 1.039 250 D CA 0.335 54.344 54.000 0.015 0.000 0.866 250 D CB 0.282 41.088 40.800 0.009 0.000 0.913 250 D HN 0.452 nan 8.370 nan 0.000 0.523 251 V N -1.411 118.516 119.914 0.021 0.000 2.988 251 V HA 0.175 4.287 4.120 -0.013 0.000 0.356 251 V C 1.774 177.883 176.094 0.024 0.000 1.380 251 V CA 0.098 62.407 62.300 0.014 0.000 1.184 251 V CB 0.083 31.908 31.823 0.002 0.000 1.204 251 V HN -0.042 nan 8.190 nan 0.000 0.530 252 S N 0.452 116.176 115.700 0.040 0.000 2.400 252 S HA -0.281 4.181 4.470 -0.013 0.000 0.232 252 S C 1.716 176.348 174.600 0.053 0.000 1.025 252 S CA 1.788 60.026 58.200 0.062 0.000 0.993 252 S CB -0.566 62.670 63.200 0.060 0.000 0.808 252 S HN 0.720 nan 8.310 nan 0.000 0.478 253 Q N 0.906 120.728 119.800 0.036 0.000 2.369 253 Q HA 0.099 4.431 4.340 -0.013 0.000 0.206 253 Q C 0.811 176.828 176.000 0.027 0.000 0.963 253 Q CA 1.126 56.951 55.803 0.036 0.000 0.894 253 Q CB -0.244 28.510 28.738 0.026 0.000 0.965 253 Q HN 0.699 nan 8.270 nan 0.000 0.475 254 N N -1.021 117.681 118.700 0.003 0.000 2.187 254 N HA 0.106 4.838 4.740 -0.013 0.000 0.212 254 N C -1.197 174.282 175.510 -0.052 0.000 1.152 254 N CA 0.020 53.051 53.050 -0.031 0.000 0.872 254 N CB 1.578 40.038 38.487 -0.046 0.000 1.025 254 N HN -0.148 nan 8.380 nan 0.000 0.514 255 V N 1.267 121.158 119.914 -0.038 0.000 2.531 255 V HA 0.392 4.504 4.120 -0.013 0.000 0.301 255 V C -0.703 175.329 176.094 -0.103 0.000 1.034 255 V CA -0.863 61.368 62.300 -0.116 0.000 0.865 255 V CB 1.939 33.676 31.823 -0.142 0.000 0.995 255 V HN -0.038 nan 8.190 nan 0.000 0.424 256 K N 4.522 124.828 120.400 -0.158 0.000 2.358 256 K HA 0.529 4.842 4.320 -0.013 0.000 0.260 256 K C -1.204 175.274 176.600 -0.203 0.000 0.956 256 K CA -0.311 55.939 56.287 -0.062 0.000 0.834 256 K CB 1.965 34.508 32.500 0.071 0.000 1.102 256 K HN 0.470 nan 8.250 nan 0.000 0.431 257 F N 3.551 123.519 119.950 0.031 0.000 2.377 257 F HA 0.206 4.733 4.527 -0.001 0.000 0.360 257 F C 1.456 177.271 175.800 0.025 0.000 1.147 257 F CA -0.374 57.639 58.000 0.023 0.000 1.170 257 F CB 0.397 39.404 39.000 0.010 0.000 1.339 257 F HN 0.322 nan 8.300 nan 0.000 0.552 258 L N 2.842 124.147 121.223 0.137 0.000 2.558 258 L HA 0.274 4.606 4.340 -0.013 0.000 0.225 258 L C 1.466 178.394 176.870 0.096 0.000 1.128 258 L CA 0.325 55.222 54.840 0.094 0.000 0.868 258 L CB -0.909 41.186 42.059 0.059 0.000 1.006 258 L HN 0.862 nan 8.230 nan 0.000 0.454 259 G N 1.007 109.883 108.800 0.127 0.000 2.698 259 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.233 259 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.233 259 G C -0.185 174.768 174.900 0.088 0.000 1.352 259 G CA -0.432 44.730 45.100 0.104 0.000 0.879 259 G HN 0.279 nan 8.290 nan 0.000 0.567 260 R N 0.052 120.598 120.500 0.076 0.000 2.248 260 R HA 0.423 4.755 4.340 -0.013 0.000 0.337 260 R C 0.739 177.080 176.300 0.068 0.000 1.085 260 R CA -0.387 55.758 56.100 0.075 0.000 0.934 260 R CB -0.323 30.018 30.300 0.069 0.000 1.034 260 R HN 0.432 nan 8.270 nan 0.000 0.465 261 L N 2.709 123.974 121.223 0.071 0.000 2.453 261 L HA 0.223 4.556 4.340 -0.013 0.000 0.261 261 L C 1.184 178.097 176.870 0.072 0.000 1.179 261 L CA -0.183 54.693 54.840 0.060 0.000 0.813 261 L CB 0.714 42.803 42.059 0.051 0.000 1.110 261 L HN 0.651 nan 8.230 nan 0.000 0.466 262 E N 0.674 120.911 120.200 0.062 0.000 2.418 262 E HA -0.108 4.234 4.350 -0.013 0.000 0.261 262 E C 0.428 177.092 176.600 0.108 0.000 1.070 262 E CA 0.072 56.522 56.400 0.084 0.000 0.931 262 E CB -0.004 29.732 29.700 0.060 0.000 0.954 262 E HN 0.587 nan 8.360 nan 0.000 0.439 263 Y N 0.921 121.224 120.300 0.005 0.000 2.040 263 Y HA -0.312 4.229 4.550 -0.014 0.000 0.275 263 Y C 2.594 178.466 175.900 -0.047 0.000 1.171 263 Y CA 3.258 61.354 58.100 -0.007 0.000 1.123 263 Y CB -0.211 38.241 38.460 -0.014 0.000 0.963 263 Y HN 0.700 nan 8.280 nan 0.000 0.493 264 Q N 0.203 119.965 119.800 -0.064 0.000 2.119 264 Q HA -0.158 4.175 4.340 -0.013 0.000 0.201 264 Q C 1.878 177.796 176.000 -0.137 0.000 0.972 264 Q CA 1.972 57.670 55.803 -0.176 0.000 0.847 264 Q CB -0.617 28.085 28.738 -0.060 0.000 0.903 264 Q HN 0.559 nan 8.270 nan 0.000 0.433 265 D N -0.838 119.526 120.400 -0.059 0.000 2.144 265 D HA -0.175 4.457 4.640 -0.013 0.000 0.199 265 D C 1.779 178.056 176.300 -0.038 0.000 0.984 265 D CA 1.136 55.115 54.000 -0.036 0.000 0.834 265 D CB -0.112 40.684 40.800 -0.006 0.000 0.955 265 D HN 0.329 nan 8.370 nan 0.000 0.465 266 M N -0.216 119.358 119.600 -0.044 0.000 2.086 266 M HA -0.144 4.329 4.480 -0.013 0.000 0.261 266 M C 2.077 178.351 176.300 -0.044 0.000 1.067 266 M CA 1.176 56.466 55.300 -0.016 0.000 1.116 266 M CB -0.155 32.453 32.600 0.012 0.000 1.348 266 M HN 0.085 nan 8.290 nan 0.000 0.407 267 I N 0.631 121.096 120.570 -0.176 0.000 2.179 267 I HA -0.361 3.801 4.170 -0.013 0.000 0.242 267 I C 1.932 177.991 176.117 -0.097 0.000 1.088 267 I CA 1.182 62.358 61.300 -0.207 0.000 1.357 267 I CB -0.817 36.872 38.000 -0.519 0.000 1.051 267 I HN 0.350 nan 8.210 nan 0.000 0.409 268 N N 0.515 119.159 118.700 -0.093 0.000 2.104 268 N HA -0.148 4.584 4.740 -0.013 0.000 0.190 268 N C 1.857 177.367 175.510 -0.000 0.000 1.024 268 N CA 1.923 54.947 53.050 -0.043 0.000 0.853 268 N CB -0.770 37.692 38.487 -0.041 0.000 1.008 268 N HN 0.327 nan 8.380 nan 0.000 0.424 269 T N 1.841 116.402 114.554 0.012 0.000 2.708 269 T HA -0.093 4.250 4.350 -0.013 0.000 0.266 269 T C 1.972 176.717 174.700 0.074 0.000 1.037 269 T CA 0.615 62.744 62.100 0.049 0.000 1.146 269 T CB -0.406 68.494 68.868 0.053 0.000 0.865 269 T HN 0.090 nan 8.240 nan 0.000 0.435 270 L N 1.796 123.065 121.223 0.077 0.000 1.989 270 L HA 0.020 4.352 4.340 -0.013 0.000 0.211 270 L C 2.587 179.511 176.870 0.089 0.000 1.071 270 L CA 2.116 57.023 54.840 0.112 0.000 0.749 270 L CB -1.163 40.964 42.059 0.113 0.000 0.890 270 L HN 0.234 nan 8.230 nan 0.000 0.431 271 A N -0.893 121.961 122.820 0.057 0.000 2.070 271 A HA 0.047 4.359 4.320 -0.013 0.000 0.220 271 A C 2.266 179.879 177.584 0.048 0.000 1.159 271 A CA 1.429 53.494 52.037 0.046 0.000 0.656 271 A CB -0.939 18.075 19.000 0.023 0.000 0.800 271 A HN 0.593 nan 8.150 nan 0.000 0.453 272 A N -0.807 122.045 122.820 0.054 0.000 2.178 272 A HA 0.609 4.921 4.320 -0.013 0.000 0.211 272 A C 1.331 178.955 177.584 0.066 0.000 1.157 272 A CA 0.678 52.750 52.037 0.058 0.000 0.780 272 A CB -0.597 18.441 19.000 0.064 0.000 0.828 272 A HN 0.853 nan 8.150 nan 0.000 0.476 273 A N -0.014 122.851 122.820 0.075 0.000 2.386 273 A HA 0.380 4.692 4.320 -0.013 0.000 0.248 273 A C 0.581 178.197 177.584 0.054 0.000 1.082 273 A CA 0.032 52.110 52.037 0.069 0.000 0.789 273 A CB 0.280 19.337 19.000 0.096 0.000 1.025 273 A HN 0.328 nan 8.150 nan 0.000 0.490 274 D N 0.078 120.497 120.400 0.031 0.000 2.183 274 D HA 0.108 4.740 4.640 -0.013 0.000 0.205 274 D C 0.175 176.498 176.300 0.038 0.000 0.962 274 D CA 1.480 55.494 54.000 0.023 0.000 0.849 274 D CB 0.156 40.954 40.800 -0.002 0.000 0.978 274 D HN 0.518 nan 8.370 nan 0.000 0.488 275 I N -0.140 120.456 120.570 0.044 0.000 2.619 275 I HA 0.229 4.391 4.170 -0.013 0.000 0.292 275 I C -1.139 175.044 176.117 0.109 0.000 1.100 275 I CA -1.055 60.284 61.300 0.064 0.000 1.043 275 I CB 2.820 40.831 38.000 0.018 0.000 1.239 275 I HN -0.265 nan 8.210 nan 0.000 0.420 276 F N 5.609 125.570 119.950 0.018 0.000 2.415 276 F HA 0.797 5.317 4.527 -0.013 0.000 0.348 276 F C -0.208 175.620 175.800 0.047 0.000 1.119 276 F CA -0.320 57.697 58.000 0.029 0.000 1.069 276 F CB 1.099 40.122 39.000 0.038 0.000 1.124 276 F HN 0.479 nan 8.300 nan 0.000 0.472 277 A N 8.115 130.557 122.820 -0.630 0.000 2.374 277 A HA 0.752 5.065 4.320 -0.013 0.000 0.305 277 A C -1.209 176.047 177.584 -0.547 0.000 1.053 277 A CA -0.675 51.133 52.037 -0.380 0.000 0.726 277 A CB 1.475 20.359 19.000 -0.193 0.000 1.229 277 A HN 0.763 nan 8.150 nan 0.000 0.431 278 M N 4.933 124.426 119.600 -0.177 0.000 2.167 278 M HA 0.285 4.758 4.480 -0.013 0.000 0.218 278 M C -2.967 173.413 176.300 0.134 0.000 0.968 278 M CA -1.468 53.796 55.300 -0.059 0.000 1.004 278 M CB 2.095 34.651 32.600 -0.074 0.000 2.485 278 M HN 0.384 nan 8.290 nan 0.000 0.404 279 P HA 0.243 nan 4.420 nan 0.000 0.225 279 P C -0.121 177.212 177.300 0.056 0.000 1.813 279 P CA -0.010 63.120 63.100 0.050 0.000 1.013 279 P CB -0.449 31.257 31.700 0.010 0.000 1.961 280 A N 3.975 126.859 122.820 0.106 0.000 2.546 280 A HA 0.207 4.519 4.320 -0.013 0.000 0.243 280 A C 0.797 178.398 177.584 0.028 0.000 1.063 280 A CA 0.018 52.100 52.037 0.075 0.000 0.757 280 A CB -0.112 18.963 19.000 0.125 0.000 0.991 280 A HN 0.559 nan 8.150 nan 0.000 0.503 281 R N 1.296 121.801 120.500 0.009 0.000 2.740 281 R HA 0.647 4.979 4.340 -0.013 0.000 0.282 281 R C -0.971 175.320 176.300 -0.016 0.000 0.969 281 R CA -0.547 55.549 56.100 -0.007 0.000 0.918 281 R CB 1.004 31.303 30.300 -0.003 0.000 1.175 281 R HN 0.405 nan 8.270 nan 0.000 0.464 282 T N 2.657 117.198 114.554 -0.021 0.000 2.851 282 T HA 0.310 4.652 4.350 -0.013 0.000 0.298 282 T C -0.057 174.643 174.700 0.000 0.000 0.977 282 T CA -0.254 61.838 62.100 -0.013 0.000 1.126 282 T CB 0.610 69.471 68.868 -0.011 0.000 0.916 282 T HN 0.468 nan 8.240 nan 0.000 0.529 283 R N 0.750 121.252 120.500 0.004 0.000 3.212 283 R HA 0.655 4.987 4.340 -0.013 0.000 0.240 283 R C 0.851 177.160 176.300 0.014 0.000 1.470 283 R CA -0.771 55.329 56.100 0.001 0.000 1.041 283 R CB 0.585 30.873 30.300 -0.021 0.000 1.494 283 R HN 0.782 nan 8.270 nan 0.000 0.502 284 G N -0.049 108.755 108.800 0.007 0.000 2.305 284 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.287 284 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.287 284 G C 0.726 175.641 174.900 0.026 0.000 1.036 284 G CA 1.091 46.200 45.100 0.015 0.000 0.887 284 G HN 1.172 nan 8.290 nan 0.000 0.505 285 G N -1.580 107.235 108.800 0.024 0.000 2.198 285 G HA2 0.260 4.212 3.960 -0.013 0.000 0.260 285 G HA3 0.260 4.212 3.960 -0.013 0.000 0.260 285 G C 1.867 176.792 174.900 0.042 0.000 1.025 285 G CA 0.845 45.962 45.100 0.028 0.000 0.769 285 G HN 2.681 nan 8.290 nan 0.000 0.507 286 G N -2.531 106.301 108.800 0.053 0.000 2.176 286 G HA2 -0.129 3.823 3.960 -0.013 0.000 0.232 286 G HA3 -0.129 3.823 3.960 -0.013 0.000 0.232 286 G C 0.919 175.883 174.900 0.107 0.000 0.986 286 G CA 0.693 45.843 45.100 0.083 0.000 0.643 286 G HN 1.086 nan 8.290 nan 0.000 0.522 287 L N 0.916 122.190 121.223 0.084 0.000 2.408 287 L HA 0.370 4.702 4.340 -0.013 0.000 0.215 287 L C 0.452 177.378 176.870 0.093 0.000 1.081 287 L CA 0.482 55.381 54.840 0.098 0.000 0.840 287 L CB -0.011 42.095 42.059 0.079 0.000 1.002 287 L HN 0.100 nan 8.230 nan 0.000 0.468 288 D N 0.113 120.552 120.400 0.064 0.000 2.453 288 D HA 0.306 4.938 4.640 -0.013 0.000 0.223 288 D C -0.390 175.935 176.300 0.041 0.000 1.183 288 D CA 0.367 54.395 54.000 0.046 0.000 0.933 288 D CB 1.176 41.986 40.800 0.017 0.000 1.038 288 D HN -0.214 nan 8.370 nan 0.000 0.513 289 V N 1.700 121.649 119.914 0.059 0.000 2.925 289 V HA 0.281 4.394 4.120 -0.013 0.000 0.311 289 V C -0.933 175.176 176.094 0.026 0.000 1.104 289 V CA -0.930 61.387 62.300 0.027 0.000 0.954 289 V CB 2.645 34.505 31.823 0.063 0.000 1.022 289 V HN 0.160 nan 8.190 nan 0.000 0.427 290 E N 3.178 123.365 120.200 -0.022 0.000 2.070 290 E HA 0.412 4.754 4.350 -0.013 0.000 0.282 290 E C 1.033 177.646 176.600 0.021 0.000 1.104 290 E CA 0.878 57.289 56.400 0.018 0.000 0.876 290 E CB 1.012 30.738 29.700 0.043 0.000 1.055 290 E HN 0.781 nan 8.360 nan 0.000 0.401 291 G N 3.817 112.678 108.800 0.102 0.000 2.421 291 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.216 291 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.216 291 G C 0.825 175.836 174.900 0.184 0.000 1.171 291 G CA 1.204 46.410 45.100 0.176 0.000 0.775 291 G HN 0.518 nan 8.290 nan 0.000 0.543 292 L N -2.487 118.833 121.223 0.162 0.000 2.681 292 L HA 0.554 4.886 4.340 -0.013 0.000 0.163 292 L C 0.799 177.764 176.870 0.158 0.000 1.188 292 L CA 1.616 56.558 54.840 0.170 0.000 0.944 292 L CB 0.113 42.294 42.059 0.203 0.000 1.835 292 L HN 0.772 nan 8.230 nan 0.000 0.510 293 G N 0.989 109.845 108.800 0.093 0.000 2.859 293 G HA2 -0.167 3.786 3.960 -0.013 0.000 0.251 293 G HA3 -0.167 3.786 3.960 -0.013 0.000 0.251 293 G C 0.242 175.072 174.900 -0.116 0.000 0.978 293 G CA 0.086 45.186 45.100 -0.000 0.000 1.270 293 G HN 0.420 nan 8.290 nan 0.000 0.601 294 I N 1.703 122.187 120.570 -0.143 0.000 2.454 294 I HA -0.109 4.053 4.170 -0.013 0.000 0.254 294 I C 2.724 178.634 176.117 -0.344 0.000 1.156 294 I CA 2.315 63.486 61.300 -0.215 0.000 1.433 294 I CB 0.173 38.101 38.000 -0.120 0.000 1.082 294 I HN 0.945 nan 8.210 nan 0.000 0.432 295 V N -1.269 118.418 119.914 -0.378 0.000 2.469 295 V HA -0.309 3.803 4.120 -0.013 0.000 0.251 295 V C 2.264 177.919 176.094 -0.731 0.000 1.064 295 V CA 1.723 63.722 62.300 -0.502 0.000 1.066 295 V CB -1.871 29.772 31.823 -0.299 0.000 0.667 295 V HN 0.397 nan 8.190 nan 0.000 0.461 296 Y N 0.866 120.940 120.300 -0.377 0.000 2.242 296 Y HA 0.098 4.641 4.550 -0.012 0.000 0.291 296 Y C 2.349 177.989 175.900 -0.433 0.000 1.137 296 Y CA 1.276 59.154 58.100 -0.369 0.000 1.181 296 Y CB -0.746 37.604 38.460 -0.184 0.000 0.989 296 Y HN 0.213 nan 8.280 nan 0.000 0.527 297 L N -0.495 120.521 121.223 -0.346 0.000 2.109 297 L HA -0.127 4.205 4.340 -0.013 0.000 0.207 297 L C 2.157 178.777 176.870 -0.418 0.000 1.086 297 L CA 1.206 55.782 54.840 -0.440 0.000 0.760 297 L CB -0.524 41.191 42.059 -0.573 0.000 0.910 297 L HN 0.182 nan 8.230 nan 0.000 0.437 298 E N 0.596 120.461 120.200 -0.559 0.000 2.077 298 E HA -0.214 4.128 4.350 -0.013 0.000 0.193 298 E C 2.344 178.704 176.600 -0.401 0.000 0.989 298 E CA 1.216 57.185 56.400 -0.718 0.000 0.800 298 E CB -0.167 28.937 29.700 -0.994 0.000 0.746 298 E HN 0.497 nan 8.360 nan 0.000 0.452 299 A N 1.196 123.726 122.820 -0.483 0.000 1.873 299 A HA -0.254 4.059 4.320 -0.013 0.000 0.215 299 A C 2.071 179.566 177.584 -0.149 0.000 1.186 299 A CA 1.436 53.255 52.037 -0.362 0.000 0.616 299 A CB -0.484 18.135 19.000 -0.636 0.000 0.823 299 A HN 0.163 nan 8.150 nan 0.000 0.442 300 Q N -0.672 119.042 119.800 -0.142 0.000 2.124 300 Q HA -0.121 4.211 4.340 -0.013 0.000 0.202 300 Q C 2.356 178.344 176.000 -0.021 0.000 0.977 300 Q CA 1.377 57.151 55.803 -0.047 0.000 0.850 300 Q CB -0.401 28.322 28.738 -0.024 0.000 0.901 300 Q HN 0.690 nan 8.270 nan 0.000 0.429 301 A N -0.049 122.739 122.820 -0.054 0.000 2.019 301 A HA -0.168 4.145 4.320 -0.013 0.000 0.219 301 A C 1.989 179.609 177.584 0.060 0.000 1.164 301 A CA 1.068 53.112 52.037 0.012 0.000 0.644 301 A CB -0.517 18.490 19.000 0.012 0.000 0.805 301 A HN 0.486 nan 8.150 nan 0.000 0.449 302 C N -0.882 118.448 119.300 0.050 0.000 2.626 302 C HA 0.438 4.890 4.460 -0.013 0.000 0.266 302 C C 1.811 176.827 174.990 0.042 0.000 1.317 302 C CA 0.092 59.148 59.018 0.063 0.000 1.716 302 C CB -1.395 26.390 27.740 0.075 0.000 1.819 302 C HN 1.059 nan 8.230 nan 0.000 0.578 303 G N 1.132 109.953 108.800 0.035 0.000 2.225 303 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.264 303 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.264 303 G C -0.176 174.746 174.900 0.038 0.000 1.060 303 G CA 0.386 45.508 45.100 0.036 0.000 0.833 303 G HN 0.433 nan 8.290 nan 0.000 0.498 304 V N 0.589 120.526 119.914 0.038 0.000 2.448 304 V HA 0.492 4.604 4.120 -0.013 0.000 0.295 304 V C -1.730 174.405 176.094 0.068 0.000 1.025 304 V CA -1.991 60.345 62.300 0.059 0.000 0.859 304 V CB 2.057 33.930 31.823 0.083 0.000 0.988 304 V HN 0.114 nan 8.190 nan 0.000 0.431 305 P HA 0.098 nan 4.420 nan 0.000 0.266 305 P C -0.702 176.667 177.300 0.115 0.000 1.195 305 P CA 0.211 63.351 63.100 0.066 0.000 0.768 305 P CB 0.513 32.241 31.700 0.047 0.000 0.838 306 V N 5.265 125.242 119.914 0.105 0.000 2.459 306 V HA 0.380 4.492 4.120 -0.013 0.000 0.295 306 V C 0.326 176.481 176.094 0.102 0.000 1.029 306 V CA -0.492 61.917 62.300 0.181 0.000 0.874 306 V CB 1.563 33.486 31.823 0.167 0.000 0.985 306 V HN 0.372 nan 8.190 nan 0.000 0.438 307 I N 4.273 124.918 120.570 0.125 0.000 2.330 307 I HA 0.691 4.853 4.170 -0.013 0.000 0.289 307 I C 0.364 176.517 176.117 0.059 0.000 1.001 307 I CA -0.210 61.114 61.300 0.040 0.000 1.193 307 I CB 1.560 39.564 38.000 0.008 0.000 1.345 307 I HN 0.710 nan 8.210 nan 0.000 0.461 308 A N 4.719 127.484 122.820 -0.091 0.000 2.322 308 A HA 0.898 5.210 4.320 -0.013 0.000 0.327 308 A C 0.150 177.663 177.584 -0.120 0.000 1.134 308 A CA -0.477 51.401 52.037 -0.264 0.000 0.831 308 A CB 1.216 19.713 19.000 -0.837 0.000 1.288 308 A HN 0.719 nan 8.150 nan 0.000 0.472 309 G N -1.255 107.517 108.800 -0.046 0.000 2.535 309 G HA2 0.431 4.383 3.960 -0.013 0.000 0.303 309 G HA3 0.431 4.383 3.960 -0.013 0.000 0.303 309 G C 0.826 175.691 174.900 -0.059 0.000 1.237 309 G CA 0.486 45.577 45.100 -0.015 0.000 0.986 309 G HN 1.158 nan 8.290 nan 0.000 0.494 310 T N -2.691 111.837 114.554 -0.044 0.000 3.100 310 T HA 0.148 4.491 4.350 -0.013 0.000 0.253 310 T C 1.363 176.013 174.700 -0.084 0.000 1.118 310 T CA 0.519 62.584 62.100 -0.058 0.000 1.058 310 T CB 0.043 68.887 68.868 -0.039 0.000 0.953 310 T HN 0.414 nan 8.240 nan 0.000 0.515 311 S N 0.867 116.519 115.700 -0.081 0.000 2.516 311 S HA 0.470 4.932 4.470 -0.013 0.000 0.282 311 S C 1.557 175.994 174.600 -0.272 0.000 1.286 311 S CA 0.342 58.458 58.200 -0.140 0.000 1.066 311 S CB -0.665 62.490 63.200 -0.074 0.000 0.884 311 S HN 0.943 nan 8.310 nan 0.000 0.491 312 G N 4.985 113.419 108.800 -0.609 0.000 2.660 312 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.321 312 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.321 312 G C 0.941 175.491 174.900 -0.583 0.000 1.246 312 G CA 0.419 44.756 45.100 -1.272 0.000 1.000 312 G HN 1.551 nan 8.290 nan 0.000 0.550 313 G N 0.385 109.053 108.800 -0.220 0.000 3.042 313 G HA2 0.509 4.461 3.960 -0.013 0.000 0.212 313 G HA3 0.509 4.461 3.960 -0.013 0.000 0.212 313 G C 1.770 176.693 174.900 0.039 0.000 1.166 313 G CA 1.768 46.890 45.100 0.036 0.000 0.767 313 G HN 1.601 nan 8.290 nan 0.000 0.546 314 A N 2.176 124.994 122.820 -0.004 0.000 1.892 314 A HA -0.036 4.276 4.320 -0.013 0.000 0.218 314 A C 0.610 178.091 177.584 -0.171 0.000 1.188 314 A CA 1.805 53.833 52.037 -0.016 0.000 0.631 314 A CB -1.100 17.914 19.000 0.023 0.000 0.822 314 A HN 0.346 nan 8.150 nan 0.000 0.447 315 P HA -0.103 nan 4.420 nan 0.000 0.222 315 P C 0.816 178.089 177.300 -0.045 0.000 1.147 315 P CA 1.200 64.232 63.100 -0.113 0.000 0.790 315 P CB -0.103 31.556 31.700 -0.068 0.000 0.780 316 E N -1.031 119.184 120.200 0.025 0.000 2.418 316 E HA -0.095 4.247 4.350 -0.013 0.000 0.197 316 E C 1.633 178.355 176.600 0.204 0.000 1.026 316 E CA 1.423 57.901 56.400 0.131 0.000 0.862 316 E CB -0.502 29.314 29.700 0.194 0.000 0.799 316 E HN 0.424 nan 8.360 nan 0.000 0.518 317 T N -1.753 112.825 114.554 0.040 0.000 3.043 317 T HA 0.019 4.361 4.350 -0.013 0.000 0.263 317 T C 0.934 175.645 174.700 0.017 0.000 1.094 317 T CA 0.278 62.327 62.100 -0.086 0.000 1.127 317 T CB -0.220 68.522 68.868 -0.210 0.000 0.905 317 T HN 0.025 nan 8.240 nan 0.000 0.490 318 V N 0.096 119.998 119.914 -0.020 0.000 2.919 318 V HA 0.887 5.000 4.120 -0.013 0.000 0.316 318 V C -0.146 175.886 176.094 -0.104 0.000 1.077 318 V CA -0.568 61.691 62.300 -0.069 0.000 0.977 318 V CB 1.579 33.324 31.823 -0.129 0.000 1.039 318 V HN 0.478 nan 8.190 nan 0.000 0.441 319 T N -1.008 113.418 114.554 -0.213 0.000 2.942 319 T HA 0.644 4.986 4.350 -0.013 0.000 0.289 319 T C -2.105 172.523 174.700 -0.119 0.000 1.044 319 T CA -1.985 60.005 62.100 -0.182 0.000 1.023 319 T CB 1.715 70.414 68.868 -0.282 0.000 1.123 319 T HN 0.500 nan 8.240 nan 0.000 0.512 320 P HA 0.019 nan 4.420 nan 0.000 0.220 320 P C 1.307 178.574 177.300 -0.055 0.000 1.144 320 P CA 1.118 64.183 63.100 -0.058 0.000 0.800 320 P CB -0.198 31.476 31.700 -0.043 0.000 0.772 321 A N -0.914 121.865 122.820 -0.068 0.000 2.072 321 A HA -0.056 4.256 4.320 -0.013 0.000 0.216 321 A C 2.084 179.640 177.584 -0.046 0.000 1.156 321 A CA 1.903 53.910 52.037 -0.050 0.000 0.701 321 A CB -1.273 17.700 19.000 -0.046 0.000 0.816 321 A HN 0.338 nan 8.150 nan 0.000 0.458 322 T N -5.010 109.501 114.554 -0.071 0.000 2.990 322 T HA 0.496 4.838 4.350 -0.013 0.000 0.249 322 T C 0.743 175.426 174.700 -0.028 0.000 1.039 322 T CA 0.849 62.922 62.100 -0.045 0.000 1.036 322 T CB 0.452 69.283 68.868 -0.062 0.000 0.994 322 T HN 0.911 nan 8.240 nan 0.000 0.489 323 G N 0.359 109.131 108.800 -0.046 0.000 2.608 323 G HA2 0.603 4.555 3.960 -0.013 0.000 0.291 323 G HA3 0.603 4.555 3.960 -0.013 0.000 0.291 323 G C -2.266 172.603 174.900 -0.051 0.000 1.425 323 G CA -1.035 44.042 45.100 -0.038 0.000 0.787 323 G HN 0.334 nan 8.290 nan 0.000 0.484 324 L N -0.112 121.083 121.223 -0.048 0.000 2.362 324 L HA 0.693 5.026 4.340 -0.013 0.000 0.271 324 L C -0.411 176.416 176.870 -0.073 0.000 1.002 324 L CA -1.174 53.636 54.840 -0.051 0.000 0.818 324 L CB 2.441 44.481 42.059 -0.032 0.000 1.298 324 L HN 0.303 nan 8.230 nan 0.000 0.420 325 V N 3.111 122.981 119.914 -0.072 0.000 2.398 325 V HA 0.600 4.712 4.120 -0.013 0.000 0.286 325 V C -0.393 175.668 176.094 -0.054 0.000 1.026 325 V CA -0.564 61.687 62.300 -0.082 0.000 0.868 325 V CB 2.039 33.810 31.823 -0.086 0.000 0.982 325 V HN 0.474 nan 8.190 nan 0.000 0.443 326 V N 3.666 123.552 119.914 -0.047 0.000 3.049 326 V HA 0.573 4.685 4.120 -0.013 0.000 0.309 326 V C -0.737 175.343 176.094 -0.024 0.000 1.148 326 V CA -0.703 61.578 62.300 -0.031 0.000 0.990 326 V CB 2.522 34.330 31.823 -0.025 0.000 1.039 326 V HN 0.979 nan 8.190 nan 0.000 0.430 327 E N 2.993 123.182 120.200 -0.018 0.000 2.217 327 E HA 0.405 4.747 4.350 -0.013 0.000 0.279 327 E C 1.128 177.724 176.600 -0.007 0.000 1.068 327 E CA 0.892 57.285 56.400 -0.012 0.000 0.882 327 E CB 1.222 30.917 29.700 -0.009 0.000 1.039 327 E HN 0.776 nan 8.360 nan 0.000 0.418 328 G N 3.077 111.875 108.800 -0.002 0.000 2.469 328 G HA2 -0.340 3.612 3.960 -0.013 0.000 0.219 328 G HA3 -0.340 3.612 3.960 -0.013 0.000 0.219 328 G C 1.397 176.300 174.900 0.005 0.000 1.150 328 G CA 1.103 46.204 45.100 0.002 0.000 0.763 328 G HN 0.632 nan 8.290 nan 0.000 0.561 329 S N -0.090 115.614 115.700 0.006 0.000 2.474 329 S HA -0.052 4.411 4.470 -0.013 0.000 0.235 329 S C 1.015 175.617 174.600 0.005 0.000 0.997 329 S CA 0.776 58.982 58.200 0.009 0.000 0.949 329 S CB -0.008 63.198 63.200 0.010 0.000 0.766 329 S HN 0.239 nan 8.310 nan 0.000 0.517 330 D N 2.047 122.447 120.400 0.000 0.000 2.455 330 D HA 0.211 4.844 4.640 -0.013 0.000 0.234 330 D C 1.170 177.467 176.300 -0.004 0.000 1.224 330 D CA -0.114 53.884 54.000 -0.002 0.000 0.999 330 D CB 0.711 41.508 40.800 -0.005 0.000 1.072 330 D HN 0.079 nan 8.370 nan 0.000 0.514 331 V N 3.270 123.183 119.914 -0.002 0.000 2.287 331 V HA -0.249 3.863 4.120 -0.013 0.000 0.248 331 V C 1.883 177.973 176.094 -0.007 0.000 1.053 331 V CA 1.528 63.826 62.300 -0.004 0.000 1.027 331 V CB -0.299 31.523 31.823 -0.001 0.000 0.646 331 V HN 0.416 nan 8.190 nan 0.000 0.447 332 D N -0.149 120.248 120.400 -0.006 0.000 2.117 332 D HA -0.174 4.459 4.640 -0.013 0.000 0.197 332 D C 2.189 178.483 176.300 -0.010 0.000 0.987 332 D CA 1.481 55.477 54.000 -0.008 0.000 0.829 332 D CB -0.211 40.585 40.800 -0.006 0.000 0.961 332 D HN 0.326 nan 8.370 nan 0.000 0.460 333 K N 0.392 120.786 120.400 -0.010 0.000 2.062 333 K HA -0.059 4.253 4.320 -0.013 0.000 0.205 333 K C 1.916 178.507 176.600 -0.014 0.000 1.051 333 K CA 0.454 56.733 56.287 -0.012 0.000 0.941 333 K CB -0.579 31.914 32.500 -0.012 0.000 0.719 333 K HN 0.035 nan 8.250 nan 0.000 0.440 334 L N 0.802 122.017 121.223 -0.015 0.000 2.017 334 L HA -0.150 4.182 4.340 -0.013 0.000 0.208 334 L C 2.090 178.947 176.870 -0.021 0.000 1.073 334 L CA 2.462 57.291 54.840 -0.018 0.000 0.745 334 L CB -1.105 40.944 42.059 -0.017 0.000 0.894 334 L HN 0.414 nan 8.230 nan 0.000 0.432 335 S N -1.497 114.191 115.700 -0.019 0.000 2.383 335 S HA -0.248 4.215 4.470 -0.013 0.000 0.227 335 S C 1.962 176.550 174.600 -0.020 0.000 1.026 335 S CA 1.137 59.324 58.200 -0.022 0.000 0.981 335 S CB -0.770 62.419 63.200 -0.019 0.000 0.818 335 S HN 0.644 nan 8.310 nan 0.000 0.472 336 E N 0.559 120.749 120.200 -0.017 0.000 2.058 336 E HA -0.150 4.193 4.350 -0.013 0.000 0.194 336 E C 1.942 178.533 176.600 -0.017 0.000 0.997 336 E CA 1.213 57.603 56.400 -0.016 0.000 0.801 336 E CB -0.178 29.514 29.700 -0.013 0.000 0.746 336 E HN 0.373 nan 8.360 nan 0.000 0.450 337 L N 0.829 122.042 121.223 -0.017 0.000 2.042 337 L HA -0.191 4.141 4.340 -0.013 0.000 0.210 337 L C 2.369 179.228 176.870 -0.019 0.000 1.076 337 L CA 1.457 56.286 54.840 -0.017 0.000 0.749 337 L CB -0.870 41.178 42.059 -0.018 0.000 0.893 337 L HN 0.284 nan 8.230 nan 0.000 0.432 338 L N -1.454 119.755 121.223 -0.023 0.000 2.017 338 L HA -0.239 4.093 4.340 -0.013 0.000 0.208 338 L C 2.426 179.280 176.870 -0.026 0.000 1.073 338 L CA 1.275 56.098 54.840 -0.027 0.000 0.745 338 L CB -0.394 41.643 42.059 -0.036 0.000 0.894 338 L HN 0.185 nan 8.230 nan 0.000 0.432 339 I N -0.459 120.096 120.570 -0.025 0.000 2.179 339 I HA -0.302 3.860 4.170 -0.013 0.000 0.242 339 I C 2.616 178.722 176.117 -0.019 0.000 1.088 339 I CA 1.361 62.647 61.300 -0.023 0.000 1.357 339 I CB -0.337 37.650 38.000 -0.021 0.000 1.051 339 I HN 0.322 nan 8.210 nan 0.000 0.409 340 E N 1.255 121.445 120.200 -0.016 0.000 2.058 340 E HA -0.239 4.103 4.350 -0.013 0.000 0.194 340 E C 2.360 178.953 176.600 -0.012 0.000 0.997 340 E CA 1.384 57.776 56.400 -0.013 0.000 0.801 340 E CB -0.021 29.672 29.700 -0.012 0.000 0.746 340 E HN 0.445 nan 8.360 nan 0.000 0.450 341 L N 0.367 121.583 121.223 -0.012 0.000 2.056 341 L HA -0.165 4.167 4.340 -0.013 0.000 0.207 341 L C 2.587 179.451 176.870 -0.010 0.000 1.078 341 L CA 0.681 55.515 54.840 -0.009 0.000 0.749 341 L CB -0.286 41.770 42.059 -0.006 0.000 0.901 341 L HN 0.261 nan 8.230 nan 0.000 0.433 342 L N -0.398 120.815 121.223 -0.016 0.000 2.131 342 L HA -0.231 4.101 4.340 -0.013 0.000 0.210 342 L C 1.621 178.481 176.870 -0.018 0.000 1.092 342 L CA 0.962 55.790 54.840 -0.020 0.000 0.759 342 L CB -0.459 41.581 42.059 -0.031 0.000 0.903 342 L HN 0.276 nan 8.230 nan 0.000 0.435 343 D N -1.096 119.294 120.400 -0.015 0.000 2.349 343 D HA -0.036 4.597 4.640 -0.013 0.000 0.224 343 D C 0.298 176.592 176.300 -0.009 0.000 1.029 343 D CA 0.704 54.696 54.000 -0.013 0.000 0.879 343 D CB 0.077 40.870 40.800 -0.013 0.000 0.906 343 D HN 0.103 nan 8.370 nan 0.000 0.528 344 D N -0.132 120.263 120.400 -0.008 0.000 2.412 344 D HA 0.117 4.749 4.640 -0.013 0.000 0.276 344 D C -1.850 174.448 176.300 -0.002 0.000 1.196 344 D CA -1.924 52.073 54.000 -0.005 0.000 0.905 344 D CB 1.664 42.462 40.800 -0.005 0.000 1.081 344 D HN -0.080 nan 8.370 nan 0.000 0.502 345 P HA -0.035 nan 4.420 nan 0.000 0.223 345 P C 1.757 179.059 177.300 0.004 0.000 1.151 345 P CA 0.391 63.492 63.100 0.001 0.000 0.787 345 P CB 0.857 32.557 31.700 0.001 0.000 0.788 346 I N -0.162 120.410 120.570 0.003 0.000 2.233 346 I HA -0.142 4.020 4.170 -0.013 0.000 0.243 346 I C 2.993 179.112 176.117 0.004 0.000 1.093 346 I CA 1.002 62.304 61.300 0.004 0.000 1.380 346 I CB -0.442 37.559 38.000 0.003 0.000 1.067 346 I HN -0.119 nan 8.210 nan 0.000 0.413 347 R N 1.172 121.673 120.500 0.002 0.000 2.091 347 R HA -0.171 4.161 4.340 -0.013 0.000 0.238 347 R C 2.490 178.793 176.300 0.005 0.000 1.136 347 R CA 1.490 57.591 56.100 0.002 0.000 0.959 347 R CB -0.098 30.201 30.300 -0.001 0.000 0.856 347 R HN 0.248 nan 8.270 nan 0.000 0.437 348 R N -0.243 120.261 120.500 0.007 0.000 2.083 348 R HA -0.119 4.213 4.340 -0.013 0.000 0.237 348 R C 2.349 178.658 176.300 0.016 0.000 1.137 348 R CA 1.505 57.612 56.100 0.012 0.000 0.951 348 R CB -0.398 29.909 30.300 0.012 0.000 0.851 348 R HN 0.283 nan 8.270 nan 0.000 0.434 349 A N 1.108 123.937 122.820 0.014 0.000 1.908 349 A HA -0.166 4.146 4.320 -0.013 0.000 0.218 349 A C 2.352 179.945 177.584 0.016 0.000 1.181 349 A CA 1.874 53.920 52.037 0.016 0.000 0.627 349 A CB -0.646 18.361 19.000 0.013 0.000 0.818 349 A HN 0.438 nan 8.150 nan 0.000 0.445 350 A N -0.793 122.034 122.820 0.012 0.000 1.898 350 A HA -0.074 4.238 4.320 -0.013 0.000 0.216 350 A C 2.274 179.865 177.584 0.013 0.000 1.181 350 A CA 1.753 53.797 52.037 0.012 0.000 0.620 350 A CB -0.506 18.498 19.000 0.007 0.000 0.819 350 A HN 0.529 nan 8.150 nan 0.000 0.442 351 M N -0.660 118.947 119.600 0.011 0.000 2.086 351 M HA -0.093 4.380 4.480 -0.013 0.000 0.261 351 M C 2.339 178.651 176.300 0.021 0.000 1.067 351 M CA 1.506 56.813 55.300 0.011 0.000 1.116 351 M CB -0.595 32.011 32.600 0.010 0.000 1.348 351 M HN 0.511 nan 8.290 nan 0.000 0.407 352 G N -0.155 108.661 108.800 0.026 0.000 2.418 352 G HA2 -0.132 3.820 3.960 -0.013 0.000 0.217 352 G HA3 -0.132 3.820 3.960 -0.013 0.000 0.217 352 G C 1.616 176.537 174.900 0.035 0.000 1.158 352 G CA 0.970 46.090 45.100 0.033 0.000 0.771 352 G HN 0.537 nan 8.290 nan 0.000 0.545 353 A N 1.265 124.104 122.820 0.031 0.000 1.883 353 A HA 0.209 4.521 4.320 -0.013 0.000 0.217 353 A C 2.822 180.432 177.584 0.043 0.000 1.186 353 A CA 2.404 54.461 52.037 0.034 0.000 0.624 353 A CB -0.842 18.175 19.000 0.027 0.000 0.822 353 A HN 0.816 nan 8.150 nan 0.000 0.444 354 A N -0.584 122.259 122.820 0.038 0.000 1.933 354 A HA 0.150 4.462 4.320 -0.013 0.000 0.218 354 A C 2.401 180.032 177.584 0.079 0.000 1.175 354 A CA 1.868 53.932 52.037 0.045 0.000 0.628 354 A CB -1.354 17.657 19.000 0.018 0.000 0.814 354 A HN 0.732 nan 8.150 nan 0.000 0.444 355 G N -0.213 108.628 108.800 0.068 0.000 2.446 355 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.217 355 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.217 355 G C 1.711 176.678 174.900 0.112 0.000 1.168 355 G CA 1.335 46.492 45.100 0.096 0.000 0.771 355 G HN 0.538 nan 8.290 nan 0.000 0.551 356 R N 1.180 121.726 120.500 0.077 0.000 2.073 356 R HA 0.089 4.421 4.340 -0.013 0.000 0.234 356 R C 2.756 179.105 176.300 0.082 0.000 1.134 356 R CA 1.955 58.096 56.100 0.068 0.000 0.952 356 R CB -0.968 29.364 30.300 0.053 0.000 0.850 356 R HN 0.245 nan 8.270 nan 0.000 0.433 357 A N 0.050 122.924 122.820 0.091 0.000 1.933 357 A HA -0.218 4.094 4.320 -0.013 0.000 0.218 357 A C 2.269 179.936 177.584 0.139 0.000 1.175 357 A CA 1.772 53.865 52.037 0.094 0.000 0.628 357 A CB -1.052 17.996 19.000 0.081 0.000 0.814 357 A HN 0.689 nan 8.150 nan 0.000 0.444 358 H N 0.231 119.343 119.070 0.071 0.000 2.293 358 H HA -0.138 4.410 4.556 -0.013 0.000 0.300 358 H C 2.116 177.555 175.328 0.186 0.000 1.082 358 H CA 2.505 58.623 56.048 0.116 0.000 1.308 358 H CB 0.019 29.854 29.762 0.122 0.000 1.375 358 H HN 0.377 nan 8.280 nan 0.000 0.495 359 V N -0.879 119.073 119.914 0.063 0.000 2.515 359 V HA -0.135 3.978 4.120 -0.013 0.000 0.250 359 V C 1.919 178.034 176.094 0.035 0.000 1.058 359 V CA 1.825 64.159 62.300 0.057 0.000 1.064 359 V CB -0.585 31.252 31.823 0.025 0.000 0.675 359 V HN 0.339 nan 8.190 nan 0.000 0.461 360 E N 1.144 121.365 120.200 0.036 0.000 2.150 360 E HA -0.071 4.271 4.350 -0.013 0.000 0.193 360 E C 2.275 178.874 176.600 -0.001 0.000 0.985 360 E CA 1.337 57.752 56.400 0.024 0.000 0.814 360 E CB -0.221 29.501 29.700 0.037 0.000 0.752 360 E HN 0.745 nan 8.360 nan 0.000 0.466 361 A N 0.405 123.221 122.820 -0.006 0.000 2.030 361 A HA -0.037 4.276 4.320 -0.013 0.000 0.215 361 A C 1.618 179.138 177.584 -0.106 0.000 1.164 361 A CA 0.903 52.923 52.037 -0.028 0.000 0.697 361 A CB 0.275 19.286 19.000 0.018 0.000 0.827 361 A HN -0.004 nan 8.150 nan 0.000 0.457 362 E N -3.591 116.493 120.200 -0.193 0.000 2.603 362 E HA 0.168 4.510 4.350 -0.013 0.000 0.224 362 E C 0.374 176.568 176.600 -0.676 0.000 0.896 362 E CA 0.034 56.172 56.400 -0.438 0.000 1.224 362 E CB 0.263 29.640 29.700 -0.538 0.000 1.206 362 E HN 0.686 nan 8.360 nan 0.000 0.576 363 W N 0.538 121.688 121.300 -0.250 0.000 2.534 363 W HA 0.248 4.901 4.660 -0.011 0.000 0.339 363 W C 0.515 176.834 176.519 -0.334 0.000 0.961 363 W CA -0.091 57.082 57.345 -0.287 0.000 1.545 363 W CB 0.578 29.859 29.460 -0.299 0.000 1.104 363 W HN -0.109 nan 8.180 nan 0.000 0.538 364 S N -0.776 114.879 115.700 -0.074 0.000 2.589 364 S HA -0.047 4.415 4.470 -0.013 0.000 0.265 364 S C 0.587 175.077 174.600 -0.185 0.000 1.342 364 S CA -0.282 57.859 58.200 -0.099 0.000 1.005 364 S CB 0.554 63.752 63.200 -0.004 0.000 0.909 364 S HN 0.306 nan 8.310 nan 0.000 0.555 365 W N 0.588 121.859 121.300 -0.048 0.000 2.465 365 W HA 0.048 4.700 4.660 -0.014 0.000 0.268 365 W C 2.233 178.701 176.519 -0.085 0.000 1.242 365 W CA 0.604 57.878 57.345 -0.118 0.000 1.248 365 W CB -0.215 29.174 29.460 -0.119 0.000 1.118 365 W HN 0.777 nan 8.180 nan 0.000 0.587 366 E N 0.085 120.374 120.200 0.149 0.000 2.047 366 E HA -0.201 4.141 4.350 -0.013 0.000 0.191 366 E C 2.116 178.740 176.600 0.040 0.000 0.987 366 E CA 1.263 57.714 56.400 0.086 0.000 0.799 366 E CB -0.496 29.240 29.700 0.060 0.000 0.752 366 E HN 0.071 nan 8.360 nan 0.000 0.449 367 I N 0.314 120.879 120.570 -0.009 0.000 2.179 367 I HA -0.208 3.954 4.170 -0.013 0.000 0.242 367 I C 2.013 178.099 176.117 -0.051 0.000 1.088 367 I CA 1.276 62.542 61.300 -0.055 0.000 1.357 367 I CB -0.801 37.128 38.000 -0.118 0.000 1.051 367 I HN 0.226 nan 8.210 nan 0.000 0.409 368 M N 0.432 119.992 119.600 -0.067 0.000 2.175 368 M HA -0.047 4.425 4.480 -0.013 0.000 0.264 368 M C 2.385 178.821 176.300 0.226 0.000 1.063 368 M CA 1.453 56.759 55.300 0.009 0.000 1.119 368 M CB -1.988 30.499 32.600 -0.188 0.000 1.377 368 M HN 0.258 nan 8.290 nan 0.000 0.415 369 G N -0.030 108.892 108.800 0.202 0.000 2.440 369 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.218 369 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.218 369 G C 1.567 176.541 174.900 0.122 0.000 1.154 369 G CA 1.161 46.395 45.100 0.222 0.000 0.767 369 G HN 0.464 nan 8.290 nan 0.000 0.552 370 E N 0.099 120.337 120.200 0.063 0.000 2.077 370 E HA -0.060 4.282 4.350 -0.013 0.000 0.193 370 E C 2.742 179.336 176.600 -0.009 0.000 0.989 370 E CA 1.029 57.438 56.400 0.015 0.000 0.800 370 E CB -0.255 29.443 29.700 -0.003 0.000 0.746 370 E HN 0.568 nan 8.360 nan 0.000 0.452 371 R N -0.407 120.088 120.500 -0.009 0.000 2.091 371 R HA -0.095 4.237 4.340 -0.013 0.000 0.238 371 R C 2.534 178.779 176.300 -0.092 0.000 1.136 371 R CA 1.549 57.617 56.100 -0.053 0.000 0.959 371 R CB -0.557 29.704 30.300 -0.065 0.000 0.856 371 R HN 0.212 nan 8.270 nan 0.000 0.437 372 L N 0.747 121.938 121.223 -0.054 0.000 2.056 372 L HA -0.122 4.210 4.340 -0.013 0.000 0.207 372 L C 1.942 178.713 176.870 -0.165 0.000 1.078 372 L CA 1.924 56.653 54.840 -0.185 0.000 0.749 372 L CB -0.652 41.336 42.059 -0.119 0.000 0.901 372 L HN 0.079 nan 8.230 nan 0.000 0.433 373 T N 0.158 114.668 114.554 -0.073 0.000 2.684 373 T HA -0.163 4.179 4.350 -0.013 0.000 0.267 373 T C 1.699 176.347 174.700 -0.088 0.000 1.036 373 T CA 1.635 63.695 62.100 -0.067 0.000 1.148 373 T CB -0.402 68.450 68.868 -0.028 0.000 0.863 373 T HN 0.368 nan 8.240 nan 0.000 0.436 374 N N 1.091 119.739 118.700 -0.086 0.000 2.149 374 N HA 0.010 4.742 4.740 -0.013 0.000 0.188 374 N C 1.838 177.279 175.510 -0.115 0.000 1.019 374 N CA 0.895 53.892 53.050 -0.087 0.000 0.857 374 N CB -0.441 38.000 38.487 -0.076 0.000 0.997 374 N HN 0.422 nan 8.380 nan 0.000 0.426 375 I N 0.564 121.037 120.570 -0.162 0.000 2.202 375 I HA -0.187 3.975 4.170 -0.013 0.000 0.242 375 I C 1.885 177.882 176.117 -0.199 0.000 1.091 375 I CA 0.884 62.062 61.300 -0.203 0.000 1.368 375 I CB -0.184 37.636 38.000 -0.299 0.000 1.058 375 I HN 0.033 nan 8.210 nan 0.000 0.410 376 L N -0.201 120.895 121.223 -0.212 0.000 2.313 376 L HA -0.102 4.230 4.340 -0.013 0.000 0.214 376 L C 2.160 178.963 176.870 -0.112 0.000 1.119 376 L CA 0.695 55.429 54.840 -0.177 0.000 0.809 376 L CB -0.341 41.608 42.059 -0.183 0.000 0.933 376 L HN 0.311 nan 8.230 nan 0.000 0.449 377 Q N -0.393 119.350 119.800 -0.096 0.000 2.352 377 Q HA 0.131 4.463 4.340 -0.013 0.000 0.212 377 Q C 0.911 176.874 176.000 -0.061 0.000 0.888 377 Q CA 0.110 55.872 55.803 -0.067 0.000 0.934 377 Q CB 0.595 29.300 28.738 -0.054 0.000 1.093 377 Q HN 0.454 nan 8.270 nan 0.000 0.523 378 S N 0.450 116.108 115.700 -0.071 0.000 2.576 378 S HA 0.405 4.867 4.470 -0.013 0.000 0.276 378 S C 0.339 174.904 174.600 -0.057 0.000 1.339 378 S CA -0.139 58.025 58.200 -0.061 0.000 1.039 378 S CB 0.828 63.988 63.200 -0.067 0.000 0.902 378 S HN 0.281 nan 8.310 nan 0.000 0.516 379 E N 2.524 122.697 120.200 -0.046 0.000 2.414 379 E HA 0.355 4.697 4.350 -0.013 0.000 0.263 379 E C -2.147 174.426 176.600 -0.045 0.000 1.000 379 E CA -1.947 54.428 56.400 -0.041 0.000 0.914 379 E CB -1.184 28.497 29.700 -0.033 0.000 0.948 379 E HN 0.748 nan 8.360 nan 0.000 0.444 380 P HA 0.334 nan 4.420 nan 0.000 0.266 380 P C 0.333 177.608 177.300 -0.042 0.000 1.195 380 P CA 0.257 63.330 63.100 -0.046 0.000 0.768 380 P CB 0.335 32.013 31.700 -0.037 0.000 0.838 381 R N 0.000 120.469 120.500 -0.051 0.000 2.786 381 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 381 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 381 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 381 R HN 0.000 nan 8.270 nan 0.000 0.535