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 2r6e_1_B DATA FIRST_RESID 8 DATA SEQUENCE RIPPQSIEAE QAVLGAVFLD PAALVPASEI LIPEDFYRAA HQKIFHAMLR DATA SEQUENCE VADRGEPVDL VTVTAELAAS EQLEEIGGVS YLSELADAVP TAANVEYYAR DATA SEQUENCE IVEEKSVLRR LIRTATSIAQ DGYTREDEID VLLDEADRKI MEVSXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGIP TGFTELDRMT SGFQRSDLII DATA SEQUENCE VAARPSVGKT AFALNIAQNV ATKTNENVAI FSLEMSAQQL VMRMLCAEGN DATA SEQUENCE INAQNLRTGK LTPEDWGKLT MAMGSLSNAG IYIDDTPSIR VSDIRAKCRR DATA SEQUENCE LKQESGLGMI VIDYLQLIQG SGRXXXXRQQ EVSEISRSLK ALARELEVPV DATA SEQUENCE IALSQLSRSV EQRXXXRPMM SDIRESGSIE QDADIVAFLY RDDYXXXXXX DATA SEQUENCE XKNIIEIIIA KQRNGPVGTV QLAFIKEYNK FVNL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.291 176.300 -0.016 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.305 30.300 0.008 0.000 0.687 9 I N -0.489 120.064 120.570 -0.029 0.000 2.499 9 I HA 0.559 4.727 4.170 -0.003 0.000 0.296 9 I C -2.167 173.894 176.117 -0.093 0.000 0.992 9 I CA -2.105 59.167 61.300 -0.047 0.000 1.297 9 I CB 0.971 38.941 38.000 -0.049 0.000 1.410 9 I HN 0.285 nan 8.210 nan 0.000 0.507 10 P HA 0.252 nan 4.420 nan 0.000 0.268 10 P C -2.516 174.619 177.300 -0.275 0.000 1.204 10 P CA -0.835 62.153 63.100 -0.186 0.000 0.768 10 P CB -0.307 31.273 31.700 -0.200 0.000 0.842 11 P HA -0.038 nan 4.420 nan 0.000 0.258 11 P C -0.478 176.686 177.300 -0.226 0.000 1.172 11 P CA 0.699 63.705 63.100 -0.157 0.000 0.762 11 P CB 0.092 31.736 31.700 -0.094 0.000 0.764 12 Q N 1.024 120.701 119.800 -0.205 0.000 2.630 12 Q HA 0.686 5.025 4.340 -0.003 0.000 0.295 12 Q C -1.485 174.462 176.000 -0.088 0.000 0.944 12 Q CA -1.019 54.666 55.803 -0.195 0.000 0.766 12 Q CB 1.346 29.858 28.738 -0.377 0.000 1.471 12 Q HN 0.128 nan 8.270 nan 0.000 0.416 13 S N 1.342 117.023 115.700 -0.031 0.000 2.385 13 S HA 0.268 4.736 4.470 -0.003 0.000 0.191 13 S C 0.482 175.118 174.600 0.060 0.000 1.196 13 S CA -0.532 57.670 58.200 0.003 0.000 1.178 13 S CB 0.294 63.488 63.200 -0.011 0.000 1.258 13 S HN 0.616 nan 8.310 nan 0.000 0.430 14 I N 2.617 123.248 120.570 0.101 0.000 2.226 14 I HA -0.085 4.083 4.170 -0.003 0.000 0.245 14 I C 2.274 178.476 176.117 0.141 0.000 1.100 14 I CA 1.452 62.868 61.300 0.195 0.000 1.374 14 I CB -1.229 36.891 38.000 0.199 0.000 1.057 14 I HN 0.540 nan 8.210 nan 0.000 0.413 15 E N 1.293 121.532 120.200 0.065 0.000 2.070 15 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 15 E C 2.345 178.911 176.600 -0.056 0.000 1.004 15 E CA 1.822 58.223 56.400 0.003 0.000 0.805 15 E CB -0.424 29.266 29.700 -0.016 0.000 0.744 15 E HN 0.513 nan 8.360 nan 0.000 0.451 16 A N 0.687 123.486 122.820 -0.035 0.000 1.929 16 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 16 A C 1.957 179.526 177.584 -0.025 0.000 1.176 16 A CA 1.336 53.340 52.037 -0.055 0.000 0.628 16 A CB -0.344 18.660 19.000 0.008 0.000 0.816 16 A HN 0.187 nan 8.150 nan 0.000 0.444 17 E N -0.223 119.996 120.200 0.032 0.000 2.051 17 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 17 E C 2.267 178.874 176.600 0.012 0.000 0.991 17 E CA 1.423 57.903 56.400 0.133 0.000 0.799 17 E CB -0.219 29.699 29.700 0.364 0.000 0.748 17 E HN 0.713 nan 8.360 nan 0.000 0.449 18 Q N 0.100 119.858 119.800 -0.070 0.000 2.124 18 Q HA -0.146 4.192 4.340 -0.003 0.000 0.202 18 Q C 2.211 178.140 176.000 -0.119 0.000 0.977 18 Q CA 1.275 56.995 55.803 -0.139 0.000 0.850 18 Q CB -0.148 28.559 28.738 -0.052 0.000 0.901 18 Q HN 0.222 nan 8.270 nan 0.000 0.429 19 A N 0.245 122.969 122.820 -0.160 0.000 1.930 19 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 19 A C 2.309 179.870 177.584 -0.039 0.000 1.175 19 A CA 1.054 52.941 52.037 -0.251 0.000 0.627 19 A CB -0.530 18.004 19.000 -0.778 0.000 0.815 19 A HN 0.196 nan 8.150 nan 0.000 0.443 20 V N 0.278 120.223 119.914 0.052 0.000 2.261 20 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 20 V C 2.585 178.730 176.094 0.084 0.000 1.047 20 V CA 2.066 64.456 62.300 0.150 0.000 1.015 20 V CB -0.752 31.175 31.823 0.174 0.000 0.642 20 V HN 0.586 nan 8.190 nan 0.000 0.446 21 L N 0.188 121.420 121.223 0.015 0.000 2.056 21 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 21 L C 2.698 179.485 176.870 -0.138 0.000 1.078 21 L CA 1.714 56.488 54.840 -0.110 0.000 0.749 21 L CB -1.365 40.605 42.059 -0.149 0.000 0.901 21 L HN 0.468 nan 8.230 nan 0.000 0.433 22 G N 0.032 108.828 108.800 -0.006 0.000 2.446 22 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 22 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 22 G C 1.809 176.758 174.900 0.081 0.000 1.168 22 G CA 0.992 46.145 45.100 0.089 0.000 0.771 22 G HN 0.463 nan 8.290 nan 0.000 0.551 23 A N 0.113 122.974 122.820 0.068 0.000 1.903 23 A HA -0.059 4.259 4.320 -0.003 0.000 0.219 23 A C 2.636 180.244 177.584 0.041 0.000 1.191 23 A CA 2.258 54.352 52.037 0.094 0.000 0.638 23 A CB -0.818 18.276 19.000 0.155 0.000 0.823 23 A HN 0.349 nan 8.150 nan 0.000 0.451 24 V N -1.276 118.608 119.914 -0.049 0.000 2.343 24 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 24 V C 2.289 178.320 176.094 -0.105 0.000 1.051 24 V CA 2.059 64.281 62.300 -0.131 0.000 1.036 24 V CB -1.042 30.624 31.823 -0.263 0.000 0.654 24 V HN 0.546 nan 8.190 nan 0.000 0.451 25 F N -0.427 119.537 119.950 0.023 0.000 2.365 25 F HA -0.017 4.508 4.527 -0.003 0.000 0.300 25 F C 2.002 177.807 175.800 0.008 0.000 1.090 25 F CA 0.877 58.881 58.000 0.006 0.000 1.408 25 F CB -0.636 38.357 39.000 -0.010 0.000 1.060 25 F HN 0.085 nan 8.300 nan 0.000 0.534 26 L N -1.379 119.949 121.223 0.174 0.000 2.168 26 L HA 0.041 4.379 4.340 -0.003 0.000 0.203 26 L C 0.057 176.975 176.870 0.080 0.000 1.078 26 L CA 0.813 55.719 54.840 0.111 0.000 0.780 26 L CB -0.057 42.058 42.059 0.092 0.000 0.939 26 L HN -0.079 nan 8.230 nan 0.000 0.451 27 D N -0.586 119.854 120.400 0.067 0.000 2.575 27 D HA 0.179 4.818 4.640 -0.003 0.000 0.250 27 D C -1.963 174.355 176.300 0.031 0.000 1.279 27 D CA -2.017 52.011 54.000 0.046 0.000 0.925 27 D CB 1.998 42.823 40.800 0.042 0.000 1.261 27 D HN -0.210 nan 8.370 nan 0.000 0.567 28 P HA -0.113 nan 4.420 nan 0.000 0.221 28 P C 1.043 178.342 177.300 -0.002 0.000 1.145 28 P CA 0.626 63.730 63.100 0.006 0.000 0.795 28 P CB 0.251 31.958 31.700 0.012 0.000 0.775 29 A N 0.412 123.236 122.820 0.007 0.000 2.121 29 A HA 0.049 4.367 4.320 -0.003 0.000 0.218 29 A C 2.359 179.949 177.584 0.010 0.000 1.154 29 A CA 1.449 53.489 52.037 0.005 0.000 0.679 29 A CB -1.227 17.778 19.000 0.008 0.000 0.795 29 A HN 0.235 nan 8.150 nan 0.000 0.458 30 A N -0.654 122.176 122.820 0.017 0.000 2.121 30 A HA 0.061 4.380 4.320 -0.003 0.000 0.218 30 A C 1.951 179.561 177.584 0.044 0.000 1.154 30 A CA 1.379 53.434 52.037 0.030 0.000 0.679 30 A CB -0.413 18.614 19.000 0.045 0.000 0.795 30 A HN 0.573 nan 8.150 nan 0.000 0.458 31 L N -0.244 120.993 121.223 0.023 0.000 2.141 31 L HA -0.075 4.263 4.340 -0.003 0.000 0.209 31 L C 2.311 179.209 176.870 0.046 0.000 1.094 31 L CA 1.530 56.390 54.840 0.033 0.000 0.763 31 L CB -0.410 41.618 42.059 -0.051 0.000 0.908 31 L HN 0.160 nan 8.230 nan 0.000 0.437 32 V N 0.666 120.592 119.914 0.020 0.000 2.233 32 V HA -0.211 3.908 4.120 -0.003 0.000 0.247 32 V C -0.012 176.102 176.094 0.034 0.000 1.050 32 V CA 2.339 64.650 62.300 0.017 0.000 1.010 32 V CB -2.016 29.809 31.823 0.003 0.000 0.637 32 V HN 0.357 nan 8.190 nan 0.000 0.444 33 P HA -0.131 nan 4.420 nan 0.000 0.216 33 P C 1.648 178.975 177.300 0.045 0.000 1.150 33 P CA 2.027 65.134 63.100 0.012 0.000 0.837 33 P CB -0.156 31.535 31.700 -0.014 0.000 0.786 34 A N 0.198 123.081 122.820 0.105 0.000 1.873 34 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 34 A C 2.381 180.141 177.584 0.293 0.000 1.186 34 A CA 2.309 54.455 52.037 0.182 0.000 0.616 34 A CB -1.617 17.559 19.000 0.294 0.000 0.823 34 A HN 0.332 nan 8.150 nan 0.000 0.442 35 S N -0.059 115.838 115.700 0.329 0.000 2.423 35 S HA -0.169 4.300 4.470 -0.003 0.000 0.231 35 S C 1.621 176.325 174.600 0.173 0.000 1.014 35 S CA 1.339 59.727 58.200 0.313 0.000 0.965 35 S CB -0.445 62.825 63.200 0.117 0.000 0.785 35 S HN 0.665 nan 8.310 nan 0.000 0.495 36 E N 1.089 121.349 120.200 0.100 0.000 2.077 36 E HA -0.030 4.318 4.350 -0.003 0.000 0.193 36 E C 1.945 178.571 176.600 0.043 0.000 0.989 36 E CA 1.513 57.944 56.400 0.052 0.000 0.800 36 E CB -0.284 29.428 29.700 0.020 0.000 0.746 36 E HN 0.621 nan 8.360 nan 0.000 0.452 37 I N 0.427 121.018 120.570 0.035 0.000 2.584 37 I HA -0.036 4.132 4.170 -0.003 0.000 0.255 37 I C 0.762 176.878 176.117 -0.002 0.000 1.145 37 I CA 0.431 61.728 61.300 -0.004 0.000 1.462 37 I CB 0.239 38.213 38.000 -0.043 0.000 1.102 37 I HN -0.065 nan 8.210 nan 0.000 0.433 38 L N 1.245 122.492 121.223 0.040 0.000 2.341 38 L HA 0.584 4.922 4.340 -0.003 0.000 0.267 38 L C -0.549 176.449 176.870 0.214 0.000 1.009 38 L CA -0.922 53.925 54.840 0.012 0.000 0.819 38 L CB 2.280 44.207 42.059 -0.221 0.000 1.323 38 L HN -0.018 nan 8.230 nan 0.000 0.425 39 I N -2.049 118.641 120.570 0.199 0.000 2.797 39 I HA 0.530 4.698 4.170 -0.003 0.000 0.307 39 I C -2.170 174.192 176.117 0.409 0.000 1.033 39 I CA -2.288 59.213 61.300 0.335 0.000 1.071 39 I CB 1.917 40.039 38.000 0.204 0.000 1.255 39 I HN 0.276 nan 8.210 nan 0.000 0.445 40 P HA -0.180 nan 4.420 nan 0.000 0.217 40 P C 0.866 178.398 177.300 0.387 0.000 1.151 40 P CA 1.590 65.007 63.100 0.529 0.000 0.849 40 P CB 0.091 32.026 31.700 0.391 0.000 0.787 41 E N -0.930 119.416 120.200 0.243 0.000 2.338 41 E HA -0.137 4.211 4.350 -0.003 0.000 0.197 41 E C 1.471 178.158 176.600 0.144 0.000 1.007 41 E CA 0.766 57.263 56.400 0.161 0.000 0.849 41 E CB -0.771 28.989 29.700 0.099 0.000 0.774 41 E HN 0.338 nan 8.360 nan 0.000 0.506 42 D N -0.147 120.327 120.400 0.123 0.000 2.269 42 D HA -0.084 4.554 4.640 -0.003 0.000 0.208 42 D C -0.093 176.170 176.300 -0.063 0.000 0.963 42 D CA 0.517 54.505 54.000 -0.019 0.000 0.864 42 D CB -0.052 40.659 40.800 -0.149 0.000 0.936 42 D HN 0.167 nan 8.370 nan 0.000 0.505 43 F N 0.607 120.577 119.950 0.032 0.000 2.504 43 F HA -0.009 4.515 4.527 -0.003 0.000 0.369 43 F C 1.501 177.375 175.800 0.123 0.000 1.082 43 F CA -0.510 57.542 58.000 0.087 0.000 1.216 43 F CB 0.508 39.572 39.000 0.106 0.000 1.108 43 F HN -0.146 nan 8.300 nan 0.000 0.554 44 Y N 3.358 123.753 120.300 0.158 0.000 2.220 44 Y HA 0.007 4.555 4.550 -0.002 0.000 0.291 44 Y C 1.499 177.439 175.900 0.067 0.000 1.129 44 Y CA 0.951 59.102 58.100 0.085 0.000 1.161 44 Y CB -0.011 38.478 38.460 0.047 0.000 0.997 44 Y HN 0.425 nan 8.280 nan 0.000 0.522 45 R N 0.497 121.024 120.500 0.045 0.000 2.347 45 R HA 0.301 4.639 4.340 -0.003 0.000 0.304 45 R C 1.281 177.486 176.300 -0.158 0.000 1.072 45 R CA 0.472 56.459 56.100 -0.189 0.000 0.980 45 R CB 1.019 31.084 30.300 -0.390 0.000 0.986 45 R HN 0.385 nan 8.270 nan 0.000 0.448 46 A N 4.541 127.249 122.820 -0.188 0.000 1.908 46 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 46 A C 2.081 179.619 177.584 -0.077 0.000 1.181 46 A CA 1.959 53.928 52.037 -0.114 0.000 0.627 46 A CB -0.686 18.241 19.000 -0.122 0.000 0.818 46 A HN 0.907 nan 8.150 nan 0.000 0.445 47 A N -0.675 122.064 122.820 -0.134 0.000 1.940 47 A HA -0.209 4.109 4.320 -0.003 0.000 0.219 47 A C 1.890 179.525 177.584 0.086 0.000 1.176 47 A CA 1.710 53.709 52.037 -0.063 0.000 0.631 47 A CB -1.033 17.870 19.000 -0.162 0.000 0.814 47 A HN 0.795 nan 8.150 nan 0.000 0.446 48 H N -0.850 118.231 119.070 0.019 0.000 2.423 48 H HA -0.090 4.465 4.556 -0.002 0.000 0.297 48 H C 2.351 177.509 175.328 -0.284 0.000 1.075 48 H CA 1.071 57.051 56.048 -0.114 0.000 1.342 48 H CB 0.042 29.789 29.762 -0.025 0.000 1.395 48 H HN 0.637 nan 8.280 nan 0.000 0.530 49 Q N 1.161 120.983 119.800 0.037 0.000 2.020 49 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 49 Q C 2.105 178.157 176.000 0.087 0.000 0.982 49 Q CA 1.278 57.124 55.803 0.072 0.000 0.838 49 Q CB -0.015 28.779 28.738 0.093 0.000 0.899 49 Q HN 0.305 nan 8.270 nan 0.000 0.423 50 K N 0.713 121.153 120.400 0.066 0.000 2.063 50 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 50 K C 1.918 178.589 176.600 0.119 0.000 1.048 50 K CA 1.275 57.616 56.287 0.090 0.000 0.928 50 K CB -0.156 32.378 32.500 0.057 0.000 0.713 50 K HN 0.164 nan 8.250 nan 0.000 0.442 51 I N -0.560 120.071 120.570 0.101 0.000 2.163 51 I HA -0.247 3.921 4.170 -0.003 0.000 0.240 51 I C 2.015 178.160 176.117 0.048 0.000 1.081 51 I CA 0.994 62.355 61.300 0.102 0.000 1.353 51 I CB -0.207 37.883 38.000 0.151 0.000 1.054 51 I HN 0.053 nan 8.210 nan 0.000 0.407 52 F N 1.070 120.902 119.950 -0.197 0.000 2.171 52 F HA -0.281 4.244 4.527 -0.004 0.000 0.300 52 F C 2.628 178.399 175.800 -0.048 0.000 1.090 52 F CA 2.070 59.945 58.000 -0.208 0.000 1.293 52 F CB -0.516 38.255 39.000 -0.382 0.000 1.013 52 F HN 0.115 nan 8.300 nan 0.000 0.486 53 H N -0.303 118.757 119.070 -0.018 0.000 2.387 53 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 53 H C 2.155 177.427 175.328 -0.093 0.000 1.090 53 H CA 1.565 57.580 56.048 -0.055 0.000 1.332 53 H CB -0.315 29.455 29.762 0.015 0.000 1.386 53 H HN 0.216 nan 8.280 nan 0.000 0.516 54 A N 0.409 123.187 122.820 -0.070 0.000 1.898 54 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 54 A C 2.468 179.954 177.584 -0.163 0.000 1.181 54 A CA 1.651 53.630 52.037 -0.096 0.000 0.620 54 A CB -0.644 18.364 19.000 0.013 0.000 0.819 54 A HN 0.498 nan 8.150 nan 0.000 0.442 55 M N -1.075 118.406 119.600 -0.199 0.000 2.065 55 M HA -0.173 4.305 4.480 -0.003 0.000 0.259 55 M C 2.035 178.151 176.300 -0.306 0.000 1.069 55 M CA 1.386 56.533 55.300 -0.254 0.000 1.110 55 M CB -0.557 31.832 32.600 -0.352 0.000 1.328 55 M HN 0.323 nan 8.290 nan 0.000 0.405 56 L N 0.114 121.078 121.223 -0.432 0.000 2.043 56 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 56 L C 2.492 179.195 176.870 -0.279 0.000 1.075 56 L CA 1.863 56.478 54.840 -0.375 0.000 0.752 56 L CB -1.016 40.801 42.059 -0.403 0.000 0.891 56 L HN 0.245 nan 8.230 nan 0.000 0.432 57 R N -1.212 119.095 120.500 -0.322 0.000 2.073 57 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 57 R C 2.196 178.407 176.300 -0.150 0.000 1.134 57 R CA 1.499 57.454 56.100 -0.242 0.000 0.952 57 R CB -0.569 29.574 30.300 -0.261 0.000 0.850 57 R HN 0.216 nan 8.270 nan 0.000 0.433 58 V N 1.062 120.896 119.914 -0.134 0.000 2.287 58 V HA -0.281 3.838 4.120 -0.003 0.000 0.248 58 V C 2.477 178.521 176.094 -0.084 0.000 1.053 58 V CA 2.037 64.286 62.300 -0.086 0.000 1.027 58 V CB -0.797 30.988 31.823 -0.063 0.000 0.646 58 V HN 0.435 nan 8.190 nan 0.000 0.447 59 A N -0.096 122.658 122.820 -0.110 0.000 1.902 59 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 59 A C 1.956 179.493 177.584 -0.079 0.000 1.181 59 A CA 2.002 53.981 52.037 -0.095 0.000 0.623 59 A CB -0.621 18.305 19.000 -0.122 0.000 0.818 59 A HN 0.555 nan 8.150 nan 0.000 0.443 60 D N -0.625 119.721 120.400 -0.090 0.000 2.264 60 D HA -0.080 4.559 4.640 -0.003 0.000 0.208 60 D C 1.875 178.144 176.300 -0.051 0.000 0.966 60 D CA 0.739 54.698 54.000 -0.068 0.000 0.864 60 D CB -0.282 40.472 40.800 -0.075 0.000 0.933 60 D HN 0.438 nan 8.370 nan 0.000 0.499 61 R N -0.322 120.147 120.500 -0.052 0.000 2.299 61 R HA 0.120 4.458 4.340 -0.003 0.000 0.197 61 R C 1.109 177.391 176.300 -0.031 0.000 0.971 61 R CA 0.532 56.610 56.100 -0.038 0.000 1.030 61 R CB 0.289 30.567 30.300 -0.037 0.000 0.932 61 R HN 0.121 nan 8.270 nan 0.000 0.477 62 G N 1.773 110.553 108.800 -0.034 0.000 2.147 62 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.244 62 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.244 62 G C -0.358 174.529 174.900 -0.023 0.000 1.005 62 G CA 0.135 45.219 45.100 -0.027 0.000 0.713 62 G HN 0.389 nan 8.290 nan 0.000 0.515 63 E N 0.837 121.021 120.200 -0.026 0.000 2.222 63 E HA 0.472 4.820 4.350 -0.003 0.000 0.272 63 E C -2.250 174.339 176.600 -0.018 0.000 0.982 63 E CA -2.091 54.297 56.400 -0.019 0.000 0.842 63 E CB 1.620 31.309 29.700 -0.019 0.000 1.144 63 E HN 0.168 nan 8.360 nan 0.000 0.397 64 P HA 0.019 nan 4.420 nan 0.000 0.271 64 P C -0.553 176.750 177.300 0.005 0.000 1.220 64 P CA -0.107 62.992 63.100 -0.001 0.000 0.768 64 P CB 0.586 32.290 31.700 0.007 0.000 0.848 65 V N 4.813 124.727 119.914 0.000 0.000 2.353 65 V HA 0.212 4.330 4.120 -0.003 0.000 0.264 65 V C 0.483 176.615 176.094 0.063 0.000 1.049 65 V CA 0.251 62.555 62.300 0.007 0.000 0.896 65 V CB 0.063 31.856 31.823 -0.050 0.000 1.025 65 V HN 0.742 nan 8.190 nan 0.000 0.475 66 D N 3.176 123.653 120.400 0.128 0.000 2.744 66 D HA 0.242 4.881 4.640 -0.003 0.000 0.304 66 D C 0.759 177.234 176.300 0.292 0.000 1.179 66 D CA -0.886 53.246 54.000 0.221 0.000 1.024 66 D CB 1.229 42.099 40.800 0.117 0.000 1.453 66 D HN 0.121 nan 8.370 nan 0.000 0.529 67 L N -0.041 121.275 121.223 0.156 0.000 2.127 67 L HA -0.117 4.221 4.340 -0.003 0.000 0.211 67 L C 1.863 178.691 176.870 -0.069 0.000 1.089 67 L CA 1.273 56.009 54.840 -0.173 0.000 0.757 67 L CB -0.110 41.730 42.059 -0.367 0.000 0.899 67 L HN 0.405 nan 8.230 nan 0.000 0.434 68 V N -0.982 118.925 119.914 -0.011 0.000 2.323 68 V HA -0.244 3.874 4.120 -0.003 0.000 0.244 68 V C 2.645 178.750 176.094 0.018 0.000 1.041 68 V CA 2.058 64.353 62.300 -0.007 0.000 1.025 68 V CB -1.091 30.729 31.823 -0.005 0.000 0.656 68 V HN 0.691 nan 8.190 nan 0.000 0.451 69 T N -1.566 113.012 114.554 0.040 0.000 2.821 69 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 69 T C 1.818 176.549 174.700 0.052 0.000 1.046 69 T CA 1.557 63.679 62.100 0.037 0.000 1.139 69 T CB -0.472 68.413 68.868 0.029 0.000 0.871 69 T HN 0.221 nan 8.240 nan 0.000 0.454 70 V N 1.879 121.856 119.914 0.106 0.000 2.358 70 V HA -0.146 3.972 4.120 -0.003 0.000 0.246 70 V C 3.051 179.202 176.094 0.094 0.000 1.047 70 V CA 2.166 64.547 62.300 0.136 0.000 1.035 70 V CB -1.334 30.682 31.823 0.321 0.000 0.658 70 V HN 0.550 nan 8.190 nan 0.000 0.452 71 T N 0.613 115.201 114.554 0.057 0.000 2.684 71 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 71 T C 2.084 176.798 174.700 0.024 0.000 1.036 71 T CA 1.786 63.901 62.100 0.024 0.000 1.148 71 T CB -0.443 68.416 68.868 -0.014 0.000 0.863 71 T HN 0.577 nan 8.240 nan 0.000 0.436 72 A N 1.284 124.116 122.820 0.020 0.000 1.877 72 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 72 A C 2.210 179.805 177.584 0.017 0.000 1.186 72 A CA 2.032 54.078 52.037 0.014 0.000 0.620 72 A CB -0.652 18.354 19.000 0.010 0.000 0.822 72 A HN 0.467 nan 8.150 nan 0.000 0.443 73 E N 0.173 120.386 120.200 0.021 0.000 2.058 73 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 73 E C 1.811 178.428 176.600 0.029 0.000 0.997 73 E CA 1.472 57.883 56.400 0.017 0.000 0.801 73 E CB -0.407 29.299 29.700 0.009 0.000 0.746 73 E HN 0.590 nan 8.360 nan 0.000 0.450 74 L N -0.335 120.913 121.223 0.041 0.000 2.141 74 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 74 L C 2.439 179.329 176.870 0.034 0.000 1.094 74 L CA 0.914 55.783 54.840 0.048 0.000 0.763 74 L CB -0.470 41.628 42.059 0.065 0.000 0.908 74 L HN 0.188 nan 8.230 nan 0.000 0.437 75 A N 0.177 123.013 122.820 0.027 0.000 1.898 75 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 75 A C 2.520 180.113 177.584 0.016 0.000 1.181 75 A CA 1.667 53.715 52.037 0.018 0.000 0.620 75 A CB -0.671 18.337 19.000 0.013 0.000 0.819 75 A HN 0.369 nan 8.150 nan 0.000 0.442 76 A N 0.082 122.912 122.820 0.016 0.000 2.015 76 A HA -0.000 4.318 4.320 -0.003 0.000 0.219 76 A C 2.229 179.824 177.584 0.017 0.000 1.163 76 A CA 1.909 53.954 52.037 0.014 0.000 0.646 76 A CB -0.674 18.333 19.000 0.011 0.000 0.806 76 A HN 1.014 nan 8.150 nan 0.000 0.448 77 S N -0.710 115.005 115.700 0.024 0.000 2.634 77 S HA 0.186 4.654 4.470 -0.003 0.000 0.221 77 S C 0.141 174.755 174.600 0.023 0.000 0.952 77 S CA 0.472 58.689 58.200 0.029 0.000 0.930 77 S CB -0.531 62.698 63.200 0.047 0.000 0.780 77 S HN 0.561 nan 8.310 nan 0.000 0.498 78 E N 0.360 120.571 120.200 0.018 0.000 2.320 78 E HA -0.249 4.099 4.350 -0.003 0.000 0.234 78 E C 0.165 176.772 176.600 0.013 0.000 1.183 78 E CA 0.733 57.141 56.400 0.012 0.000 0.713 78 E CB -1.873 27.832 29.700 0.008 0.000 1.226 78 E HN 0.763 nan 8.360 nan 0.000 0.382 79 Q N -0.613 119.199 119.800 0.020 0.000 2.185 79 Q HA 0.251 4.589 4.340 -0.003 0.000 0.234 79 Q C 1.946 177.961 176.000 0.025 0.000 0.819 79 Q CA -0.332 55.484 55.803 0.021 0.000 0.961 79 Q CB 0.546 29.303 28.738 0.032 0.000 1.140 79 Q HN 0.344 nan 8.270 nan 0.000 0.492 80 L N 1.231 122.471 121.223 0.028 0.000 1.956 80 L HA -0.283 4.055 4.340 -0.003 0.000 0.216 80 L C 1.981 178.865 176.870 0.023 0.000 1.073 80 L CA 1.885 56.745 54.840 0.033 0.000 0.762 80 L CB -0.156 41.919 42.059 0.026 0.000 0.889 80 L HN 0.343 nan 8.230 nan 0.000 0.433 81 E N -0.647 119.559 120.200 0.010 0.000 2.077 81 E HA -0.301 4.047 4.350 -0.003 0.000 0.193 81 E C 1.995 178.584 176.600 -0.018 0.000 0.989 81 E CA 1.273 57.672 56.400 -0.001 0.000 0.800 81 E CB -0.118 29.580 29.700 -0.004 0.000 0.746 81 E HN 0.483 nan 8.360 nan 0.000 0.452 82 E N 0.887 121.075 120.200 -0.019 0.000 2.160 82 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 82 E C 1.835 178.399 176.600 -0.061 0.000 0.991 82 E CA 1.264 57.642 56.400 -0.036 0.000 0.810 82 E CB -0.027 29.659 29.700 -0.025 0.000 0.742 82 E HN 0.318 nan 8.360 nan 0.000 0.466 83 I N -3.721 116.827 120.570 -0.037 0.000 3.883 83 I HA 0.426 4.594 4.170 -0.003 0.000 0.326 83 I C 1.119 177.167 176.117 -0.114 0.000 1.283 83 I CA 0.647 61.913 61.300 -0.057 0.000 1.161 83 I CB 0.865 38.898 38.000 0.056 0.000 1.012 83 I HN 0.081 nan 8.210 nan 0.000 0.421 84 G N -0.251 108.506 108.800 -0.072 0.000 2.148 84 G HA2 0.178 4.136 3.960 -0.003 0.000 0.203 84 G HA3 0.178 4.136 3.960 -0.003 0.000 0.203 84 G C 0.853 175.802 174.900 0.082 0.000 0.993 84 G CA -0.232 44.846 45.100 -0.037 0.000 0.661 84 G HN 1.556 nan 8.290 nan 0.000 0.518 85 G N -1.916 106.927 108.800 0.072 0.000 2.741 85 G HA2 0.096 4.054 3.960 -0.003 0.000 0.222 85 G HA3 0.096 4.054 3.960 -0.003 0.000 0.222 85 G C 1.355 176.299 174.900 0.074 0.000 1.364 85 G CA 1.677 46.814 45.100 0.062 0.000 0.866 85 G HN 1.865 nan 8.290 nan 0.000 0.555 86 V N -2.117 117.811 119.914 0.024 0.000 2.759 86 V HA 0.069 4.188 4.120 -0.003 0.000 0.256 86 V C 2.578 178.656 176.094 -0.027 0.000 1.080 86 V CA 3.054 65.340 62.300 -0.025 0.000 1.101 86 V CB -0.293 31.499 31.823 -0.052 0.000 0.698 86 V HN 1.387 nan 8.190 nan 0.000 0.477 87 S N -0.644 115.068 115.700 0.019 0.000 2.382 87 S HA -0.181 4.287 4.470 -0.003 0.000 0.228 87 S C 1.758 176.396 174.600 0.063 0.000 1.027 87 S CA 1.857 60.073 58.200 0.027 0.000 0.991 87 S CB -0.569 62.658 63.200 0.045 0.000 0.823 87 S HN 0.880 nan 8.310 nan 0.000 0.469 88 Y N 1.871 122.167 120.300 -0.007 0.000 2.263 88 Y HA 0.093 4.642 4.550 -0.002 0.000 0.292 88 Y C 1.751 177.663 175.900 0.019 0.000 1.130 88 Y CA 1.131 59.245 58.100 0.022 0.000 1.179 88 Y CB -0.295 38.195 38.460 0.049 0.000 0.998 88 Y HN 0.203 nan 8.280 nan 0.000 0.532 89 L N -1.198 119.988 121.223 -0.063 0.000 2.131 89 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 89 L C 2.430 179.114 176.870 -0.310 0.000 1.092 89 L CA 1.312 56.020 54.840 -0.220 0.000 0.759 89 L CB -0.691 41.168 42.059 -0.332 0.000 0.903 89 L HN 0.098 nan 8.230 nan 0.000 0.435 90 S N -0.227 115.341 115.700 -0.220 0.000 2.368 90 S HA -0.169 4.299 4.470 -0.003 0.000 0.224 90 S C 1.835 176.352 174.600 -0.139 0.000 1.029 90 S CA 1.196 59.296 58.200 -0.167 0.000 0.988 90 S CB -0.131 63.006 63.200 -0.105 0.000 0.838 90 S HN 0.465 nan 8.310 nan 0.000 0.462 91 E N 1.044 121.145 120.200 -0.165 0.000 2.110 91 E HA -0.110 4.238 4.350 -0.003 0.000 0.193 91 E C 2.023 178.509 176.600 -0.190 0.000 0.988 91 E CA 0.897 57.200 56.400 -0.161 0.000 0.804 91 E CB -0.333 29.266 29.700 -0.169 0.000 0.745 91 E HN 0.419 nan 8.360 nan 0.000 0.458 92 L N 0.639 121.696 121.223 -0.278 0.000 2.012 92 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 92 L C 2.637 179.493 176.870 -0.023 0.000 1.073 92 L CA 1.092 55.833 54.840 -0.165 0.000 0.748 92 L CB -0.582 41.420 42.059 -0.096 0.000 0.891 92 L HN 0.150 nan 8.230 nan 0.000 0.431 93 A N -0.549 122.284 122.820 0.021 0.000 2.024 93 A HA -0.222 4.096 4.320 -0.003 0.000 0.220 93 A C 1.760 179.349 177.584 0.008 0.000 1.164 93 A CA 1.959 54.029 52.037 0.054 0.000 0.643 93 A CB -0.409 18.604 19.000 0.021 0.000 0.806 93 A HN 0.375 nan 8.150 nan 0.000 0.451 94 D N -0.876 119.508 120.400 -0.028 0.000 2.349 94 D HA 0.245 4.883 4.640 -0.003 0.000 0.215 94 D C 1.539 177.820 176.300 -0.031 0.000 1.016 94 D CA 0.900 54.885 54.000 -0.025 0.000 0.870 94 D CB 0.144 40.927 40.800 -0.029 0.000 0.917 94 D HN 0.421 nan 8.370 nan 0.000 0.524 95 A N 0.301 123.092 122.820 -0.047 0.000 2.275 95 A HA 0.164 4.482 4.320 -0.003 0.000 0.212 95 A C 0.733 178.257 177.584 -0.100 0.000 1.201 95 A CA -0.137 51.860 52.037 -0.067 0.000 0.843 95 A CB 0.382 19.334 19.000 -0.079 0.000 0.873 95 A HN 0.074 nan 8.150 nan 0.000 0.492 96 V N 0.891 120.765 119.914 -0.067 0.000 2.347 96 V HA 0.386 4.505 4.120 -0.003 0.000 0.280 96 V C -1.651 174.437 176.094 -0.010 0.000 1.021 96 V CA -1.703 60.551 62.300 -0.077 0.000 0.847 96 V CB 1.394 33.223 31.823 0.010 0.000 0.990 96 V HN 0.275 nan 8.190 nan 0.000 0.444 97 P HA 0.007 nan 4.420 nan 0.000 0.215 97 P C 0.300 177.670 177.300 0.116 0.000 1.157 97 P CA 1.380 64.516 63.100 0.060 0.000 0.863 97 P CB 0.047 31.797 31.700 0.084 0.000 0.787 98 T N -4.449 110.237 114.554 0.220 0.000 3.109 98 T HA 0.656 5.004 4.350 -0.003 0.000 0.311 98 T C 0.686 175.519 174.700 0.221 0.000 1.011 98 T CA -0.269 61.934 62.100 0.171 0.000 1.026 98 T CB 1.514 70.446 68.868 0.108 0.000 1.047 98 T HN 0.006 nan 8.240 nan 0.000 0.448 99 A N 3.294 126.206 122.820 0.153 0.000 1.978 99 A HA 0.256 4.574 4.320 -0.003 0.000 0.220 99 A C 2.533 180.170 177.584 0.089 0.000 1.170 99 A CA 1.950 54.072 52.037 0.143 0.000 0.636 99 A CB -1.181 17.877 19.000 0.096 0.000 0.810 99 A HN 1.523 nan 8.150 nan 0.000 0.448 100 A N 0.110 122.963 122.820 0.055 0.000 2.070 100 A HA -0.141 4.178 4.320 -0.003 0.000 0.220 100 A C 1.483 179.056 177.584 -0.017 0.000 1.159 100 A CA 1.527 53.577 52.037 0.022 0.000 0.656 100 A CB -0.483 18.531 19.000 0.024 0.000 0.800 100 A HN 0.521 nan 8.150 nan 0.000 0.453 101 N N -0.154 118.488 118.700 -0.096 0.000 2.370 101 N HA 0.014 4.752 4.740 -0.003 0.000 0.198 101 N C 1.221 176.347 175.510 -0.641 0.000 1.156 101 N CA 0.538 53.405 53.050 -0.306 0.000 0.839 101 N CB 0.117 38.312 38.487 -0.486 0.000 0.989 101 N HN 0.255 nan 8.380 nan 0.000 0.468 102 V N 0.909 120.652 119.914 -0.284 0.000 2.453 102 V HA -0.269 3.849 4.120 -0.003 0.000 0.252 102 V C 1.829 177.851 176.094 -0.119 0.000 1.068 102 V CA 1.878 64.122 62.300 -0.093 0.000 1.070 102 V CB -0.075 31.785 31.823 0.061 0.000 0.664 102 V HN 0.322 nan 8.190 nan 0.000 0.461 103 E N -1.213 118.870 120.200 -0.195 0.000 2.106 103 E HA -0.212 4.137 4.350 -0.003 0.000 0.192 103 E C 2.052 178.453 176.600 -0.332 0.000 0.984 103 E CA 1.773 58.006 56.400 -0.279 0.000 0.806 103 E CB -0.243 29.208 29.700 -0.414 0.000 0.750 103 E HN 0.821 nan 8.360 nan 0.000 0.458 104 Y N -0.325 119.845 120.300 -0.217 0.000 2.220 104 Y HA -0.188 4.360 4.550 -0.003 0.000 0.291 104 Y C 2.046 177.917 175.900 -0.050 0.000 1.129 104 Y CA 1.191 59.194 58.100 -0.162 0.000 1.161 104 Y CB -0.621 37.712 38.460 -0.212 0.000 0.997 104 Y HN 0.154 nan 8.280 nan 0.000 0.522 105 Y N -0.782 119.587 120.300 0.115 0.000 2.181 105 Y HA -0.264 4.284 4.550 -0.003 0.000 0.288 105 Y C 2.624 178.504 175.900 -0.033 0.000 1.146 105 Y CA 0.217 58.340 58.100 0.038 0.000 1.164 105 Y CB -0.569 37.911 38.460 0.034 0.000 0.982 105 Y HN 0.115 nan 8.280 nan 0.000 0.515 106 A N 0.776 123.644 122.820 0.080 0.000 1.902 106 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 106 A C 2.171 179.705 177.584 -0.083 0.000 1.181 106 A CA 1.655 53.665 52.037 -0.045 0.000 0.623 106 A CB -0.627 18.340 19.000 -0.055 0.000 0.818 106 A HN 0.391 nan 8.150 nan 0.000 0.443 107 R N -0.719 119.743 120.500 -0.064 0.000 2.096 107 R HA -0.044 4.294 4.340 -0.003 0.000 0.235 107 R C 1.978 178.254 176.300 -0.039 0.000 1.127 107 R CA 1.450 57.512 56.100 -0.063 0.000 0.968 107 R CB -0.465 29.793 30.300 -0.069 0.000 0.861 107 R HN 0.606 nan 8.270 nan 0.000 0.440 108 I N 0.104 120.673 120.570 -0.002 0.000 2.179 108 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 108 I C 2.228 178.312 176.117 -0.056 0.000 1.088 108 I CA 1.142 62.441 61.300 -0.001 0.000 1.357 108 I CB -0.259 37.770 38.000 0.049 0.000 1.051 108 I HN -0.036 nan 8.210 nan 0.000 0.409 109 V N 0.728 120.578 119.914 -0.107 0.000 2.295 109 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 109 V C 2.506 178.482 176.094 -0.197 0.000 1.049 109 V CA 2.216 64.389 62.300 -0.212 0.000 1.024 109 V CB -0.724 30.841 31.823 -0.431 0.000 0.648 109 V HN 0.510 nan 8.190 nan 0.000 0.447 110 E N 0.192 120.290 120.200 -0.170 0.000 2.051 110 E HA -0.267 4.081 4.350 -0.003 0.000 0.192 110 E C 2.216 178.767 176.600 -0.081 0.000 0.991 110 E CA 1.653 57.977 56.400 -0.126 0.000 0.799 110 E CB -0.120 29.520 29.700 -0.100 0.000 0.748 110 E HN 0.702 nan 8.360 nan 0.000 0.449 111 E N 0.279 120.441 120.200 -0.065 0.000 2.070 111 E HA -0.229 4.119 4.350 -0.003 0.000 0.197 111 E C 2.104 178.677 176.600 -0.046 0.000 1.004 111 E CA 1.409 57.783 56.400 -0.044 0.000 0.805 111 E CB -0.026 29.656 29.700 -0.031 0.000 0.744 111 E HN 0.121 nan 8.360 nan 0.000 0.451 112 K N 0.117 120.482 120.400 -0.058 0.000 2.365 112 K HA -0.024 4.294 4.320 -0.003 0.000 0.199 112 K C 2.152 178.722 176.600 -0.051 0.000 1.045 112 K CA 0.586 56.836 56.287 -0.060 0.000 0.962 112 K CB 0.075 32.531 32.500 -0.073 0.000 0.759 112 K HN -0.073 nan 8.250 nan 0.000 0.469 113 S N -0.136 115.533 115.700 -0.052 0.000 2.377 113 S HA -0.068 4.400 4.470 -0.003 0.000 0.223 113 S C 1.892 176.484 174.600 -0.014 0.000 1.030 113 S CA 0.794 58.978 58.200 -0.027 0.000 0.970 113 S CB -0.071 63.100 63.200 -0.048 0.000 0.830 113 S HN 0.048 nan 8.310 nan 0.000 0.473 114 V N 2.323 122.223 119.914 -0.023 0.000 2.343 114 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 114 V C 2.467 178.555 176.094 -0.011 0.000 1.051 114 V CA 1.828 64.119 62.300 -0.015 0.000 1.036 114 V CB -0.742 31.070 31.823 -0.019 0.000 0.654 114 V HN 0.463 nan 8.190 nan 0.000 0.451 115 L N -0.637 120.575 121.223 -0.018 0.000 2.042 115 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 115 L C 2.828 179.691 176.870 -0.011 0.000 1.076 115 L CA 1.720 56.549 54.840 -0.018 0.000 0.749 115 L CB -0.505 41.537 42.059 -0.028 0.000 0.893 115 L HN 0.248 nan 8.230 nan 0.000 0.432 116 R N -0.431 120.065 120.500 -0.008 0.000 2.092 116 R HA -0.164 4.174 4.340 -0.003 0.000 0.231 116 R C 2.688 179.000 176.300 0.019 0.000 1.119 116 R CA 1.505 57.611 56.100 0.010 0.000 0.970 116 R CB -0.453 29.867 30.300 0.034 0.000 0.864 116 R HN 0.362 nan 8.270 nan 0.000 0.440 117 R N 1.101 121.611 120.500 0.016 0.000 2.092 117 R HA -0.071 4.267 4.340 -0.003 0.000 0.231 117 R C 2.091 178.398 176.300 0.012 0.000 1.119 117 R CA 1.478 57.588 56.100 0.016 0.000 0.970 117 R CB -1.304 29.004 30.300 0.013 0.000 0.864 117 R HN 0.162 nan 8.270 nan 0.000 0.440 118 L N 0.603 121.830 121.223 0.006 0.000 2.017 118 L HA -0.010 4.329 4.340 -0.003 0.000 0.208 118 L C 2.439 179.314 176.870 0.008 0.000 1.073 118 L CA 1.824 56.666 54.840 0.005 0.000 0.745 118 L CB -0.314 41.744 42.059 -0.000 0.000 0.894 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 I N -0.840 119.735 120.570 0.008 0.000 2.226 119 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 119 I C 2.751 178.878 176.117 0.018 0.000 1.100 119 I CA 1.406 62.712 61.300 0.011 0.000 1.374 119 I CB -0.425 37.579 38.000 0.007 0.000 1.057 119 I HN 0.315 nan 8.210 nan 0.000 0.413 120 R N 0.741 121.253 120.500 0.021 0.000 2.066 120 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 120 R C 2.508 178.821 176.300 0.022 0.000 1.131 120 R CA 2.247 58.361 56.100 0.024 0.000 0.955 120 R CB -0.332 29.985 30.300 0.028 0.000 0.851 120 R HN 0.493 nan 8.270 nan 0.000 0.432 121 T N -1.867 112.698 114.554 0.018 0.000 2.857 121 T HA 0.041 4.389 4.350 -0.003 0.000 0.266 121 T C 2.000 176.710 174.700 0.017 0.000 1.048 121 T CA 0.933 63.043 62.100 0.017 0.000 1.139 121 T CB -0.229 68.647 68.868 0.013 0.000 0.874 121 T HN 0.288 nan 8.240 nan 0.000 0.455 122 A N 1.803 124.633 122.820 0.016 0.000 1.877 122 A HA -0.034 4.284 4.320 -0.003 0.000 0.216 122 A C 2.652 180.252 177.584 0.027 0.000 1.186 122 A CA 2.187 54.235 52.037 0.017 0.000 0.620 122 A CB -1.562 17.447 19.000 0.014 0.000 0.822 122 A HN 0.544 nan 8.150 nan 0.000 0.443 123 T N -0.396 114.176 114.554 0.030 0.000 2.684 123 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 123 T C 2.274 177.002 174.700 0.047 0.000 1.036 123 T CA 1.819 63.943 62.100 0.040 0.000 1.148 123 T CB -0.411 68.477 68.868 0.034 0.000 0.863 123 T HN 0.558 nan 8.240 nan 0.000 0.436 124 S N 0.600 116.321 115.700 0.036 0.000 2.370 124 S HA -0.086 4.382 4.470 -0.003 0.000 0.226 124 S C 2.034 176.657 174.600 0.038 0.000 1.033 124 S CA 1.055 59.276 58.200 0.036 0.000 1.011 124 S CB -0.531 62.684 63.200 0.026 0.000 0.852 124 S HN 0.484 nan 8.310 nan 0.000 0.457 125 I N 1.551 122.139 120.570 0.030 0.000 2.202 125 I HA -0.130 4.038 4.170 -0.003 0.000 0.242 125 I C 2.875 179.008 176.117 0.026 0.000 1.091 125 I CA 1.083 62.395 61.300 0.020 0.000 1.368 125 I CB -0.641 37.365 38.000 0.009 0.000 1.058 125 I HN 0.383 nan 8.210 nan 0.000 0.410 126 A N 0.316 123.163 122.820 0.046 0.000 1.883 126 A HA -0.296 4.023 4.320 -0.003 0.000 0.217 126 A C 2.271 179.958 177.584 0.172 0.000 1.186 126 A CA 1.885 53.968 52.037 0.077 0.000 0.624 126 A CB -0.735 18.334 19.000 0.115 0.000 0.822 126 A HN 0.482 nan 8.150 nan 0.000 0.444 127 Q N -0.736 119.170 119.800 0.177 0.000 2.050 127 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 127 Q C 1.621 177.731 176.000 0.182 0.000 0.980 127 Q CA 1.598 57.532 55.803 0.219 0.000 0.840 127 Q CB -0.264 28.539 28.738 0.108 0.000 0.898 127 Q HN 0.622 nan 8.270 nan 0.000 0.424 128 D N -0.203 120.252 120.400 0.092 0.000 2.221 128 D HA -0.124 4.514 4.640 -0.003 0.000 0.204 128 D C 1.764 178.082 176.300 0.031 0.000 0.982 128 D CA 1.262 55.295 54.000 0.055 0.000 0.857 128 D CB -0.487 40.330 40.800 0.028 0.000 0.934 128 D HN 0.403 nan 8.370 nan 0.000 0.475 129 G N -0.650 108.143 108.800 -0.012 0.000 2.422 129 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 129 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 129 G C 1.195 175.994 174.900 -0.168 0.000 1.146 129 G CA 0.621 45.640 45.100 -0.135 0.000 0.769 129 G HN 0.326 nan 8.290 nan 0.000 0.547 130 Y N 0.954 121.255 120.300 0.002 0.000 2.314 130 Y HA 0.051 4.600 4.550 -0.002 0.000 0.294 130 Y C 3.094 178.995 175.900 0.002 0.000 1.119 130 Y CA 1.211 59.312 58.100 0.002 0.000 1.179 130 Y CB -0.494 37.967 38.460 0.002 0.000 1.025 130 Y HN 0.090 nan 8.280 nan 0.000 0.541 131 T N 1.075 115.727 114.554 0.163 0.000 2.793 131 T HA -0.073 4.275 4.350 -0.003 0.000 0.228 131 T C 0.512 175.244 174.700 0.053 0.000 1.086 131 T CA 0.178 62.332 62.100 0.091 0.000 1.743 131 T CB -0.590 68.321 68.868 0.071 0.000 1.187 131 T HN 0.170 nan 8.240 nan 0.000 0.404 132 R N 2.088 122.610 120.500 0.037 0.000 2.538 132 R HA 0.244 4.583 4.340 -0.003 0.000 0.282 132 R C 0.249 176.556 176.300 0.011 0.000 1.009 132 R CA 0.365 56.477 56.100 0.020 0.000 1.063 132 R CB 0.243 30.552 30.300 0.015 0.000 0.945 132 R HN 0.572 nan 8.270 nan 0.000 0.414 133 E N 0.870 121.075 120.200 0.008 0.000 2.671 133 E HA -0.018 4.330 4.350 -0.003 0.000 0.204 133 E C -1.043 175.557 176.600 -0.001 0.000 0.940 133 E CA 0.027 56.427 56.400 0.000 0.000 1.328 133 E CB 0.527 30.231 29.700 0.006 0.000 1.214 133 E HN 0.875 nan 8.360 nan 0.000 0.624 134 D N 0.471 120.872 120.400 0.001 0.000 2.865 134 D HA -0.139 4.499 4.640 -0.003 0.000 0.231 134 D C 0.133 176.434 176.300 0.002 0.000 1.069 134 D CA 1.558 55.560 54.000 0.004 0.000 0.761 134 D CB -0.909 39.896 40.800 0.009 0.000 1.081 134 D HN 0.506 nan 8.370 nan 0.000 0.440 135 E N -2.380 117.820 120.200 -0.000 0.000 3.407 135 E HA -0.191 4.157 4.350 -0.003 0.000 0.145 135 E C 1.408 178.006 176.600 -0.004 0.000 0.796 135 E CA 0.725 57.125 56.400 -0.001 0.000 2.890 135 E CB -1.190 28.511 29.700 0.000 0.000 1.347 135 E HN 0.720 nan 8.360 nan 0.000 0.694 136 I N -0.986 119.580 120.570 -0.007 0.000 4.381 136 I HA -0.430 3.738 4.170 -0.003 0.000 0.070 136 I C 0.909 177.020 176.117 -0.009 0.000 0.586 136 I CA 2.995 64.288 61.300 -0.012 0.000 1.055 136 I CB -1.347 36.644 38.000 -0.015 0.000 0.943 136 I HN 0.387 nan 8.210 nan 0.000 0.171 137 D N 1.176 121.573 120.400 -0.006 0.000 2.144 137 D HA -0.043 4.595 4.640 -0.003 0.000 0.199 137 D C 2.254 178.552 176.300 -0.004 0.000 0.984 137 D CA 2.268 56.265 54.000 -0.005 0.000 0.834 137 D CB -0.167 40.631 40.800 -0.002 0.000 0.955 137 D HN 0.544 nan 8.370 nan 0.000 0.465 138 V N 1.003 120.915 119.914 -0.003 0.000 2.379 138 V HA -0.174 3.945 4.120 -0.003 0.000 0.245 138 V C 2.711 178.804 176.094 -0.003 0.000 1.044 138 V CA 0.844 63.143 62.300 -0.002 0.000 1.036 138 V CB -0.422 31.401 31.823 -0.000 0.000 0.664 138 V HN 0.152 nan 8.190 nan 0.000 0.453 139 L N -0.593 120.627 121.223 -0.005 0.000 2.013 139 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 139 L C 2.421 179.286 176.870 -0.008 0.000 1.073 139 L CA 1.808 56.644 54.840 -0.007 0.000 0.753 139 L CB -0.417 41.635 42.059 -0.011 0.000 0.890 139 L HN 0.299 nan 8.230 nan 0.000 0.432 140 L N -0.927 120.290 121.223 -0.010 0.000 2.056 140 L HA -0.223 4.115 4.340 -0.003 0.000 0.207 140 L C 2.144 179.010 176.870 -0.007 0.000 1.078 140 L CA 1.054 55.888 54.840 -0.010 0.000 0.749 140 L CB -0.620 41.432 42.059 -0.011 0.000 0.901 140 L HN 0.265 nan 8.230 nan 0.000 0.433 141 D N 0.086 120.483 120.400 -0.005 0.000 2.117 141 D HA -0.200 4.438 4.640 -0.003 0.000 0.198 141 D C 2.053 178.352 176.300 -0.003 0.000 0.982 141 D CA 1.476 55.474 54.000 -0.003 0.000 0.828 141 D CB -0.078 40.721 40.800 -0.002 0.000 0.967 141 D HN 0.541 nan 8.370 nan 0.000 0.464 142 E N 0.545 120.744 120.200 -0.002 0.000 2.274 142 E HA 0.014 4.362 4.350 -0.003 0.000 0.194 142 E C 1.914 178.514 176.600 -0.000 0.000 0.996 142 E CA 0.897 57.297 56.400 -0.000 0.000 0.840 142 E CB -0.094 29.607 29.700 0.001 0.000 0.772 142 E HN 0.170 nan 8.360 nan 0.000 0.491 143 A N 1.936 124.754 122.820 -0.002 0.000 1.898 143 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 143 A C 1.785 179.368 177.584 -0.003 0.000 1.181 143 A CA 1.583 53.618 52.037 -0.003 0.000 0.620 143 A CB -0.361 18.635 19.000 -0.006 0.000 0.819 143 A HN 0.151 nan 8.150 nan 0.000 0.442 144 D N -0.517 119.881 120.400 -0.004 0.000 2.087 144 D HA -0.182 4.456 4.640 -0.003 0.000 0.192 144 D C 2.104 178.403 176.300 -0.002 0.000 0.993 144 D CA 1.504 55.502 54.000 -0.003 0.000 0.828 144 D CB -0.377 40.420 40.800 -0.004 0.000 0.968 144 D HN 0.484 nan 8.370 nan 0.000 0.448 145 R N 1.023 121.522 120.500 -0.001 0.000 2.083 145 R HA -0.141 4.198 4.340 -0.003 0.000 0.237 145 R C 2.089 178.390 176.300 0.001 0.000 1.137 145 R CA 1.454 57.553 56.100 -0.001 0.000 0.951 145 R CB 0.063 30.363 30.300 -0.000 0.000 0.851 145 R HN 0.095 nan 8.270 nan 0.000 0.434 146 K N -0.006 120.395 120.400 0.002 0.000 2.097 146 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 146 K C 2.086 178.688 176.600 0.003 0.000 1.050 146 K CA 0.990 57.280 56.287 0.004 0.000 0.938 146 K CB -0.027 32.476 32.500 0.006 0.000 0.718 146 K HN 0.236 nan 8.250 nan 0.000 0.442 147 I N 1.225 121.796 120.570 0.002 0.000 2.252 147 I HA -0.219 3.950 4.170 -0.003 0.000 0.245 147 I C 2.273 178.390 176.117 0.000 0.000 1.102 147 I CA 1.240 62.541 61.300 0.001 0.000 1.385 147 I CB -0.662 37.338 38.000 -0.000 0.000 1.064 147 I HN 0.215 nan 8.210 nan 0.000 0.414 148 M N 0.146 119.746 119.600 -0.000 0.000 2.159 148 M HA -0.189 4.290 4.480 -0.003 0.000 0.263 148 M C 2.022 178.321 176.300 -0.000 0.000 1.063 148 M CA 1.464 56.764 55.300 -0.001 0.000 1.110 148 M CB -1.335 31.264 32.600 -0.002 0.000 1.374 148 M HN 0.278 nan 8.290 nan 0.000 0.411 149 E N 0.100 120.301 120.200 0.001 0.000 2.209 149 E HA -0.125 4.223 4.350 -0.003 0.000 0.196 149 E C 2.049 178.650 176.600 0.003 0.000 0.993 149 E CA 0.962 57.363 56.400 0.003 0.000 0.819 149 E CB -0.109 29.594 29.700 0.004 0.000 0.745 149 E HN 0.300 nan 8.360 nan 0.000 0.477 150 V N 0.652 120.568 119.914 0.003 0.000 2.759 150 V HA -0.127 3.991 4.120 -0.003 0.000 0.256 150 V C 1.412 177.506 176.094 -0.001 0.000 1.080 150 V CA 0.778 63.079 62.300 0.002 0.000 1.101 150 V CB 0.008 31.832 31.823 0.002 0.000 0.698 150 V HN 0.092 nan 8.190 nan 0.000 0.477 186 I N 3.175 123.764 120.570 0.031 0.000 2.337 186 I HA 0.298 4.466 4.170 -0.003 0.000 0.291 186 I C -1.974 174.120 176.117 -0.038 0.000 1.046 186 I CA -2.278 59.032 61.300 0.017 0.000 1.324 186 I CB 0.473 38.511 38.000 0.064 0.000 1.409 186 I HN 0.143 nan 8.210 nan 0.000 0.494 187 P HA 0.087 nan 4.420 nan 0.000 0.265 187 P C 0.535 177.745 177.300 -0.151 0.000 1.193 187 P CA 0.092 63.125 63.100 -0.112 0.000 0.765 187 P CB 0.780 32.427 31.700 -0.088 0.000 0.823 188 T N 1.114 115.533 114.554 -0.226 0.000 3.035 188 T HA 0.166 4.514 4.350 -0.003 0.000 0.259 188 T C 1.429 175.885 174.700 -0.408 0.000 1.078 188 T CA 1.012 62.949 62.100 -0.271 0.000 1.132 188 T CB -0.344 68.339 68.868 -0.309 0.000 0.900 188 T HN 0.704 nan 8.240 nan 0.000 0.480 189 G N 1.236 109.820 108.800 -0.360 0.000 2.213 189 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.226 189 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.226 189 G C 0.117 174.742 174.900 -0.457 0.000 0.992 189 G CA -0.552 44.278 45.100 -0.451 0.000 0.632 189 G HN 0.545 nan 8.290 nan 0.000 0.511 190 F N 2.797 122.723 119.950 -0.041 0.000 2.309 190 F HA 0.375 4.900 4.527 -0.003 0.000 0.366 190 F C 2.021 177.809 175.800 -0.021 0.000 1.104 190 F CA -0.030 57.968 58.000 -0.003 0.000 1.179 190 F CB 1.033 40.053 39.000 0.033 0.000 1.437 190 F HN 0.145 nan 8.300 nan 0.000 0.528 191 T N -2.123 112.507 114.554 0.125 0.000 2.714 191 T HA -0.340 4.009 4.350 -0.003 0.000 0.268 191 T C 1.568 176.305 174.700 0.061 0.000 1.036 191 T CA 2.104 64.240 62.100 0.060 0.000 1.148 191 T CB -0.233 68.664 68.868 0.049 0.000 0.856 191 T HN 0.618 nan 8.240 nan 0.000 0.462 192 E N -0.026 120.231 120.200 0.094 0.000 2.158 192 E HA 0.064 4.412 4.350 -0.003 0.000 0.191 192 E C 1.984 178.618 176.600 0.057 0.000 0.982 192 E CA 0.412 56.852 56.400 0.067 0.000 0.823 192 E CB -0.124 29.617 29.700 0.068 0.000 0.766 192 E HN 0.434 nan 8.360 nan 0.000 0.468 193 L N 0.971 122.244 121.223 0.084 0.000 2.179 193 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 193 L C 1.220 178.064 176.870 -0.044 0.000 1.096 193 L CA 1.634 56.503 54.840 0.048 0.000 0.779 193 L CB -0.030 42.100 42.059 0.119 0.000 0.922 193 L HN -0.012 nan 8.230 nan 0.000 0.443 194 D N -0.647 119.723 120.400 -0.048 0.000 2.178 194 D HA -0.126 4.512 4.640 -0.003 0.000 0.202 194 D C 2.249 178.520 176.300 -0.049 0.000 0.974 194 D CA 0.693 54.639 54.000 -0.090 0.000 0.841 194 D CB -0.036 40.717 40.800 -0.077 0.000 0.953 194 D HN 0.277 nan 8.370 nan 0.000 0.478 195 R N -0.233 120.257 120.500 -0.017 0.000 2.080 195 R HA -0.054 4.284 4.340 -0.003 0.000 0.236 195 R C 2.293 178.591 176.300 -0.003 0.000 1.137 195 R CA 1.162 57.259 56.100 -0.005 0.000 0.943 195 R CB -0.113 30.192 30.300 0.008 0.000 0.846 195 R HN 0.223 nan 8.270 nan 0.000 0.431 196 M N -0.803 118.798 119.600 0.002 0.000 2.123 196 M HA -0.106 4.373 4.480 -0.003 0.000 0.263 196 M C 2.370 178.678 176.300 0.014 0.000 1.069 196 M CA 1.996 57.304 55.300 0.013 0.000 1.133 196 M CB -0.216 32.400 32.600 0.025 0.000 1.356 196 M HN 0.306 nan 8.290 nan 0.000 0.415 197 T N -3.072 111.480 114.554 -0.003 0.000 2.814 197 T HA 0.069 4.418 4.350 -0.003 0.000 0.254 197 T C 1.065 175.763 174.700 -0.004 0.000 1.037 197 T CA 0.945 63.052 62.100 0.011 0.000 1.143 197 T CB -0.088 68.765 68.868 -0.025 0.000 0.866 197 T HN 0.363 nan 8.240 nan 0.000 0.431 198 S N 0.026 115.696 115.700 -0.049 0.000 3.196 198 S HA -0.052 4.416 4.470 -0.003 0.000 0.275 198 S C 0.757 175.335 174.600 -0.036 0.000 1.317 198 S CA 0.283 58.462 58.200 -0.035 0.000 0.915 198 S CB -1.748 61.447 63.200 -0.007 0.000 1.138 198 S HN 1.082 nan 8.310 nan 0.000 0.690 199 G N 0.193 108.954 108.800 -0.066 0.000 2.930 199 G HA2 0.620 4.578 3.960 -0.003 0.000 0.209 199 G HA3 0.620 4.578 3.960 -0.003 0.000 0.209 199 G C -0.426 174.433 174.900 -0.068 0.000 2.018 199 G CA -0.408 44.584 45.100 -0.180 0.000 0.751 199 G HN 0.227 nan 8.290 nan 0.000 0.770 200 F N 2.272 122.231 119.950 0.016 0.000 2.445 200 F HA 0.469 4.995 4.527 -0.003 0.000 0.359 200 F C 0.798 176.603 175.800 0.008 0.000 1.101 200 F CA -0.751 57.258 58.000 0.014 0.000 1.177 200 F CB 0.859 39.868 39.000 0.015 0.000 1.110 200 F HN 0.158 nan 8.300 nan 0.000 0.522 201 Q N 2.633 122.555 119.800 0.203 0.000 2.248 201 Q HA 0.489 4.828 4.340 -0.003 0.000 0.263 201 Q C -0.173 175.872 176.000 0.075 0.000 1.007 201 Q CA -1.216 54.651 55.803 0.106 0.000 0.877 201 Q CB 1.893 30.677 28.738 0.076 0.000 1.315 201 Q HN 0.501 nan 8.270 nan 0.000 0.454 202 R N 0.518 121.048 120.500 0.052 0.000 2.585 202 R HA -0.010 4.329 4.340 -0.003 0.000 0.275 202 R C 0.178 176.493 176.300 0.025 0.000 1.018 202 R CA 0.602 56.722 56.100 0.034 0.000 1.072 202 R CB 0.156 30.471 30.300 0.026 0.000 0.953 202 R HN 0.837 nan 8.270 nan 0.000 0.419 203 S N -0.349 115.360 115.700 0.016 0.000 2.857 203 S HA -0.144 4.325 4.470 -0.003 0.000 0.268 203 S C -0.355 174.246 174.600 0.001 0.000 1.297 203 S CA 1.428 59.632 58.200 0.006 0.000 1.280 203 S CB -0.836 62.368 63.200 0.006 0.000 1.562 203 S HN 0.750 nan 8.310 nan 0.000 0.661 204 D N 0.896 121.300 120.400 0.006 0.000 2.256 204 D HA 0.518 5.156 4.640 -0.003 0.000 0.250 204 D C -0.252 176.028 176.300 -0.034 0.000 1.093 204 D CA -0.306 53.691 54.000 -0.005 0.000 0.882 204 D CB 0.831 41.640 40.800 0.015 0.000 1.185 204 D HN 0.209 nan 8.370 nan 0.000 0.437 205 L N 3.913 125.110 121.223 -0.044 0.000 2.255 205 L HA 0.431 4.769 4.340 -0.003 0.000 0.289 205 L C -1.081 175.732 176.870 -0.094 0.000 1.046 205 L CA -0.168 54.633 54.840 -0.064 0.000 0.816 205 L CB 0.263 42.292 42.059 -0.049 0.000 1.197 205 L HN 0.295 nan 8.230 nan 0.000 0.427 206 I N 6.318 126.799 120.570 -0.149 0.000 2.354 206 I HA 0.387 4.555 4.170 -0.003 0.000 0.292 206 I C -0.393 175.621 176.117 -0.171 0.000 0.989 206 I CA -0.228 60.943 61.300 -0.216 0.000 1.188 206 I CB 1.425 39.148 38.000 -0.462 0.000 1.342 206 I HN 0.483 nan 8.210 nan 0.000 0.457 207 I N 6.810 127.293 120.570 -0.146 0.000 2.389 207 I HA 0.307 4.475 4.170 -0.003 0.000 0.288 207 I C -0.689 175.354 176.117 -0.125 0.000 0.999 207 I CA -0.643 60.592 61.300 -0.109 0.000 1.129 207 I CB 1.793 39.739 38.000 -0.089 0.000 1.288 207 I HN 0.201 nan 8.210 nan 0.000 0.444 208 V N 6.638 126.519 119.914 -0.056 0.000 2.275 208 V HA 0.564 4.683 4.120 -0.003 0.000 0.272 208 V C 0.392 176.493 176.094 0.011 0.000 1.028 208 V CA -0.501 61.782 62.300 -0.029 0.000 0.810 208 V CB 1.007 32.883 31.823 0.089 0.000 1.043 208 V HN 0.774 nan 8.190 nan 0.000 0.453 209 A N 4.147 126.979 122.820 0.020 0.000 2.306 209 A HA 0.988 5.306 4.320 -0.003 0.000 0.314 209 A C 0.100 177.789 177.584 0.176 0.000 1.164 209 A CA 0.005 52.127 52.037 0.142 0.000 0.822 209 A CB 1.297 20.469 19.000 0.287 0.000 1.130 209 A HN 1.470 nan 8.150 nan 0.000 0.496 210 A N 2.267 125.143 122.820 0.093 0.000 2.594 210 A HA 0.639 4.958 4.320 -0.003 0.000 0.296 210 A C -0.318 177.263 177.584 -0.005 0.000 1.061 210 A CA -0.793 51.275 52.037 0.052 0.000 0.689 210 A CB 0.856 19.866 19.000 0.017 0.000 1.280 210 A HN 0.872 nan 8.150 nan 0.000 0.406 211 R N 0.946 121.440 120.500 -0.009 0.000 2.738 211 R HA 0.359 4.697 4.340 -0.003 0.000 0.268 211 R C -2.397 173.853 176.300 -0.083 0.000 1.062 211 R CA -1.153 54.919 56.100 -0.047 0.000 1.158 211 R CB -0.027 30.255 30.300 -0.031 0.000 1.046 211 R HN 0.418 nan 8.270 nan 0.000 0.493 212 P HA -0.007 nan 4.420 nan 0.000 0.265 212 P C -0.307 176.900 177.300 -0.155 0.000 1.193 212 P CA 0.548 63.569 63.100 -0.132 0.000 0.765 212 P CB 0.861 32.486 31.700 -0.124 0.000 0.823 213 S N -0.441 115.167 115.700 -0.153 0.000 2.596 213 S HA -0.158 4.311 4.470 -0.003 0.000 0.260 213 S C 1.155 175.604 174.600 -0.252 0.000 1.282 213 S CA 0.973 59.041 58.200 -0.219 0.000 1.357 213 S CB -1.862 61.148 63.200 -0.317 0.000 1.674 213 S HN 0.323 nan 8.310 nan 0.000 0.641 214 V N 0.453 120.289 119.914 -0.129 0.000 2.453 214 V HA 0.252 4.370 4.120 -0.003 0.000 0.247 214 V C 1.846 177.940 176.094 0.001 0.000 1.048 214 V CA 1.879 64.203 62.300 0.041 0.000 1.049 214 V CB -0.464 31.395 31.823 0.059 0.000 0.672 214 V HN 1.414 nan 8.190 nan 0.000 0.457 215 G N 0.589 109.377 108.800 -0.021 0.000 2.245 215 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.130 215 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.130 215 G C 0.636 175.643 174.900 0.179 0.000 1.040 215 G CA 0.314 45.434 45.100 0.034 0.000 0.713 215 G HN 0.530 nan 8.290 nan 0.000 0.488 216 K N -1.132 119.328 120.400 0.101 0.000 2.103 216 K HA -0.000 4.318 4.320 -0.003 0.000 0.204 216 K C 2.040 178.775 176.600 0.226 0.000 1.052 216 K CA 1.716 58.081 56.287 0.130 0.000 0.945 216 K CB -0.390 32.150 32.500 0.067 0.000 0.722 216 K HN 0.160 nan 8.250 nan 0.000 0.443 217 T N 1.489 116.159 114.554 0.193 0.000 2.708 217 T HA -0.072 4.277 4.350 -0.003 0.000 0.266 217 T C 2.203 177.059 174.700 0.260 0.000 1.037 217 T CA 1.447 63.669 62.100 0.204 0.000 1.146 217 T CB -0.345 68.624 68.868 0.168 0.000 0.865 217 T HN 0.460 nan 8.240 nan 0.000 0.435 218 A N 1.093 124.118 122.820 0.342 0.000 1.902 218 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 218 A C 2.017 179.953 177.584 0.586 0.000 1.181 218 A CA 1.364 53.690 52.037 0.482 0.000 0.623 218 A CB -0.980 18.391 19.000 0.618 0.000 0.818 218 A HN 0.469 nan 8.150 nan 0.000 0.443 219 F N 1.040 121.191 119.950 0.336 0.000 2.075 219 F HA -0.086 4.439 4.527 -0.003 0.000 0.297 219 F C 2.524 178.397 175.800 0.121 0.000 1.113 219 F CA 1.338 59.308 58.000 -0.051 0.000 1.218 219 F CB -0.556 38.186 39.000 -0.430 0.000 0.984 219 F HN 0.240 nan 8.300 nan 0.000 0.472 220 A N 0.574 123.463 122.820 0.116 0.000 1.933 220 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 220 A C 2.320 179.928 177.584 0.039 0.000 1.175 220 A CA 1.761 53.816 52.037 0.029 0.000 0.628 220 A CB -1.177 17.898 19.000 0.125 0.000 0.814 220 A HN 0.512 nan 8.150 nan 0.000 0.444 221 L N -0.533 120.758 121.223 0.114 0.000 2.093 221 L HA -0.196 4.143 4.340 -0.003 0.000 0.208 221 L C 2.325 179.254 176.870 0.099 0.000 1.085 221 L CA 1.456 56.361 54.840 0.109 0.000 0.755 221 L CB -0.720 41.424 42.059 0.141 0.000 0.904 221 L HN 0.522 nan 8.230 nan 0.000 0.435 222 N N 0.324 119.119 118.700 0.158 0.000 2.120 222 N HA -0.173 4.566 4.740 -0.003 0.000 0.188 222 N C 1.946 177.463 175.510 0.012 0.000 1.024 222 N CA 1.121 54.277 53.050 0.177 0.000 0.852 222 N CB -0.052 38.715 38.487 0.468 0.000 1.003 222 N HN 0.275 nan 8.380 nan 0.000 0.424 223 I N 1.323 121.868 120.570 -0.041 0.000 2.179 223 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 223 I C 2.569 178.654 176.117 -0.054 0.000 1.088 223 I CA 0.818 62.058 61.300 -0.101 0.000 1.357 223 I CB -0.410 37.544 38.000 -0.076 0.000 1.051 223 I HN 0.130 nan 8.210 nan 0.000 0.409 224 A N -0.024 122.789 122.820 -0.013 0.000 1.940 224 A HA -0.288 4.030 4.320 -0.003 0.000 0.219 224 A C 2.315 179.891 177.584 -0.012 0.000 1.176 224 A CA 1.895 53.935 52.037 0.005 0.000 0.631 224 A CB -0.666 18.349 19.000 0.024 0.000 0.814 224 A HN 0.524 nan 8.150 nan 0.000 0.446 225 Q N -0.402 119.387 119.800 -0.017 0.000 2.083 225 Q HA -0.163 4.175 4.340 -0.003 0.000 0.198 225 Q C 1.887 177.852 176.000 -0.059 0.000 0.969 225 Q CA 1.643 57.430 55.803 -0.027 0.000 0.838 225 Q CB -0.170 28.565 28.738 -0.006 0.000 0.900 225 Q HN 0.825 nan 8.270 nan 0.000 0.436 226 N N -0.831 117.809 118.700 -0.100 0.000 2.120 226 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 226 N C 1.744 177.189 175.510 -0.109 0.000 1.024 226 N CA 1.417 54.379 53.050 -0.147 0.000 0.852 226 N CB 0.097 38.414 38.487 -0.284 0.000 1.003 226 N HN 0.017 nan 8.380 nan 0.000 0.424 227 V N 1.109 120.973 119.914 -0.083 0.000 2.261 227 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 227 V C 2.301 178.376 176.094 -0.032 0.000 1.047 227 V CA 2.027 64.298 62.300 -0.048 0.000 1.015 227 V CB -0.900 30.915 31.823 -0.013 0.000 0.642 227 V HN 0.373 nan 8.190 nan 0.000 0.446 228 A N 0.574 123.378 122.820 -0.026 0.000 1.898 228 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 228 A C 2.472 180.036 177.584 -0.033 0.000 1.181 228 A CA 2.544 54.568 52.037 -0.022 0.000 0.620 228 A CB -0.890 18.095 19.000 -0.025 0.000 0.819 228 A HN 0.649 nan 8.150 nan 0.000 0.442 229 T N -2.588 111.940 114.554 -0.044 0.000 2.937 229 T HA 0.030 4.378 4.350 -0.003 0.000 0.260 229 T C 1.857 176.529 174.700 -0.046 0.000 1.051 229 T CA 1.326 63.398 62.100 -0.047 0.000 1.141 229 T CB -0.114 68.723 68.868 -0.051 0.000 0.879 229 T HN 0.462 nan 8.240 nan 0.000 0.459 230 K N 0.458 120.826 120.400 -0.054 0.000 2.044 230 K HA 0.155 4.473 4.320 -0.003 0.000 0.204 230 K C 1.440 178.015 176.600 -0.041 0.000 1.045 230 K CA 0.739 56.994 56.287 -0.053 0.000 0.951 230 K CB -0.169 32.288 32.500 -0.072 0.000 0.738 230 K HN 0.249 nan 8.250 nan 0.000 0.443 231 T N 0.166 114.697 114.554 -0.038 0.000 2.881 231 T HA 0.104 4.452 4.350 -0.003 0.000 0.278 231 T C 0.389 175.080 174.700 -0.015 0.000 0.982 231 T CA -0.573 61.511 62.100 -0.026 0.000 0.989 231 T CB 0.906 69.760 68.868 -0.024 0.000 1.058 231 T HN -0.020 nan 8.240 nan 0.000 0.529 232 N N 1.675 120.371 118.700 -0.007 0.000 2.362 232 N HA 0.110 4.848 4.740 -0.003 0.000 0.211 232 N C -0.272 175.246 175.510 0.013 0.000 1.170 232 N CA 0.021 53.072 53.050 0.001 0.000 0.828 232 N CB -0.071 38.416 38.487 0.000 0.000 1.034 232 N HN 0.507 nan 8.380 nan 0.000 0.475 233 E N -0.361 119.848 120.200 0.015 0.000 2.248 233 E HA 0.334 4.682 4.350 -0.003 0.000 0.272 233 E C -0.780 175.849 176.600 0.048 0.000 1.008 233 E CA -0.630 55.787 56.400 0.028 0.000 0.856 233 E CB 0.599 30.313 29.700 0.023 0.000 1.120 233 E HN 0.078 nan 8.360 nan 0.000 0.397 234 N N 0.959 119.702 118.700 0.072 0.000 2.456 234 N HA 0.326 5.064 4.740 -0.003 0.000 0.288 234 N C -1.300 174.278 175.510 0.113 0.000 1.059 234 N CA -0.382 52.747 53.050 0.133 0.000 0.946 234 N CB 1.615 40.215 38.487 0.188 0.000 1.150 234 N HN 0.100 nan 8.380 nan 0.000 0.479 235 V N 0.738 120.733 119.914 0.135 0.000 2.495 235 V HA 0.673 4.791 4.120 -0.003 0.000 0.298 235 V C 0.013 176.181 176.094 0.123 0.000 1.031 235 V CA -1.115 61.245 62.300 0.098 0.000 0.871 235 V CB 1.383 33.241 31.823 0.058 0.000 0.988 235 V HN 0.739 nan 8.190 nan 0.000 0.432 236 A N 6.425 129.293 122.820 0.080 0.000 2.249 236 A HA 0.839 5.157 4.320 -0.003 0.000 0.314 236 A C -0.561 177.004 177.584 -0.031 0.000 1.290 236 A CA -0.372 51.669 52.037 0.007 0.000 0.893 236 A CB 0.140 19.145 19.000 0.008 0.000 1.165 236 A HN 0.790 nan 8.150 nan 0.000 0.530 237 I N 2.245 122.731 120.570 -0.140 0.000 2.378 237 I HA 0.364 4.532 4.170 -0.003 0.000 0.291 237 I C -1.179 174.792 176.117 -0.242 0.000 0.992 237 I CA -0.270 60.985 61.300 -0.075 0.000 1.154 237 I CB 1.470 39.461 38.000 -0.016 0.000 1.315 237 I HN 0.551 nan 8.210 nan 0.000 0.448 238 F N 4.236 124.205 119.950 0.030 0.000 2.361 238 F HA 0.331 4.857 4.527 -0.003 0.000 0.364 238 F C 0.603 176.414 175.800 0.019 0.000 1.117 238 F CA -0.430 57.581 58.000 0.019 0.000 1.071 238 F CB 1.677 40.679 39.000 0.004 0.000 1.188 238 F HN 0.306 nan 8.300 nan 0.000 0.464 239 S N 5.055 120.837 115.700 0.137 0.000 2.520 239 S HA 0.467 4.935 4.470 -0.003 0.000 0.324 239 S C 0.745 175.391 174.600 0.077 0.000 1.069 239 S CA -0.618 57.642 58.200 0.101 0.000 1.121 239 S CB 0.294 63.537 63.200 0.072 0.000 0.971 239 S HN 0.689 nan 8.310 nan 0.000 0.463 240 L N 3.413 124.664 121.223 0.047 0.000 2.307 240 L HA 0.287 4.625 4.340 -0.003 0.000 0.211 240 L C 2.287 179.150 176.870 -0.012 0.000 1.099 240 L CA 0.465 55.303 54.840 -0.003 0.000 0.816 240 L CB -0.137 41.874 42.059 -0.081 0.000 0.952 240 L HN 0.583 nan 8.230 nan 0.000 0.455 241 E N 0.045 120.255 120.200 0.016 0.000 2.307 241 E HA 0.063 4.412 4.350 -0.003 0.000 0.195 241 E C 0.786 177.430 176.600 0.074 0.000 0.975 241 E CA -0.041 56.396 56.400 0.063 0.000 0.878 241 E CB 0.639 30.441 29.700 0.170 0.000 0.845 241 E HN 0.194 nan 8.360 nan 0.000 0.488 242 M N 1.429 121.074 119.600 0.076 0.000 2.383 242 M HA 0.237 4.716 4.480 -0.003 0.000 0.325 242 M C -0.349 175.981 176.300 0.050 0.000 1.092 242 M CA -0.585 54.755 55.300 0.068 0.000 0.961 242 M CB 1.661 34.311 32.600 0.083 0.000 1.672 242 M HN -0.027 nan 8.290 nan 0.000 0.438 243 S N 3.339 119.063 115.700 0.039 0.000 2.608 243 S HA 0.432 4.900 4.470 -0.003 0.000 0.261 243 S C 0.991 175.604 174.600 0.022 0.000 1.314 243 S CA -0.121 58.096 58.200 0.027 0.000 0.992 243 S CB 1.168 64.381 63.200 0.022 0.000 0.935 243 S HN 0.845 nan 8.310 nan 0.000 0.564 244 A N 0.802 123.629 122.820 0.011 0.000 1.902 244 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 244 A C 2.331 179.914 177.584 -0.002 0.000 1.181 244 A CA 1.530 53.567 52.037 -0.000 0.000 0.623 244 A CB -1.009 17.984 19.000 -0.011 0.000 0.818 244 A HN 0.911 nan 8.150 nan 0.000 0.443 245 Q N -1.194 118.606 119.800 0.000 0.000 2.123 245 Q HA -0.157 4.182 4.340 -0.003 0.000 0.199 245 Q C 2.250 178.252 176.000 0.004 0.000 0.966 245 Q CA 1.260 57.062 55.803 -0.003 0.000 0.845 245 Q CB -0.125 28.611 28.738 -0.003 0.000 0.907 245 Q HN 0.829 nan 8.270 nan 0.000 0.439 246 Q N 0.685 120.494 119.800 0.014 0.000 2.224 246 Q HA -0.133 4.205 4.340 -0.003 0.000 0.203 246 Q C 1.929 177.948 176.000 0.032 0.000 0.970 246 Q CA 0.719 56.536 55.803 0.024 0.000 0.865 246 Q CB 0.119 28.876 28.738 0.031 0.000 0.922 246 Q HN 0.390 nan 8.270 nan 0.000 0.445 247 L N -0.809 120.432 121.223 0.030 0.000 2.202 247 L HA -0.035 4.303 4.340 -0.003 0.000 0.205 247 L C 1.968 178.854 176.870 0.027 0.000 1.083 247 L CA 0.396 55.259 54.840 0.039 0.000 0.790 247 L CB 0.089 42.171 42.059 0.039 0.000 0.942 247 L HN 0.010 nan 8.230 nan 0.000 0.452 248 V N 0.122 120.040 119.914 0.007 0.000 2.427 248 V HA -0.268 3.851 4.120 -0.003 0.000 0.248 248 V C 2.631 178.721 176.094 -0.007 0.000 1.051 248 V CA 1.532 63.828 62.300 -0.008 0.000 1.048 248 V CB -0.423 31.384 31.823 -0.025 0.000 0.666 248 V HN 0.411 nan 8.190 nan 0.000 0.456 249 M N -0.441 119.158 119.600 -0.002 0.000 2.149 249 M HA -0.171 4.307 4.480 -0.003 0.000 0.261 249 M C 2.320 178.629 176.300 0.015 0.000 1.064 249 M CA 1.819 57.117 55.300 -0.003 0.000 1.102 249 M CB -0.986 31.617 32.600 0.004 0.000 1.369 249 M HN 0.355 nan 8.290 nan 0.000 0.408 250 R N 0.139 120.659 120.500 0.035 0.000 2.119 250 R HA -0.037 4.301 4.340 -0.003 0.000 0.222 250 R C 2.083 178.420 176.300 0.062 0.000 1.088 250 R CA 1.358 57.494 56.100 0.060 0.000 0.984 250 R CB -0.408 29.944 30.300 0.086 0.000 0.884 250 R HN 0.526 nan 8.270 nan 0.000 0.447 251 M N -0.887 118.739 119.600 0.044 0.000 2.541 251 M HA 0.125 4.603 4.480 -0.003 0.000 0.252 251 M C 1.572 177.876 176.300 0.007 0.000 1.125 251 M CA 1.183 56.503 55.300 0.035 0.000 1.091 251 M CB 0.011 32.628 32.600 0.028 0.000 1.420 251 M HN -0.029 nan 8.290 nan 0.000 0.486 252 L N 0.131 121.350 121.223 -0.006 0.000 2.095 252 L HA -0.085 4.253 4.340 -0.003 0.000 0.204 252 L C 2.528 179.388 176.870 -0.018 0.000 1.080 252 L CA 0.814 55.636 54.840 -0.030 0.000 0.759 252 L CB -0.428 41.600 42.059 -0.052 0.000 0.914 252 L HN 0.515 nan 8.230 nan 0.000 0.439 253 C N -0.331 118.976 119.300 0.011 0.000 2.432 253 C HA -0.166 4.293 4.460 -0.003 0.000 0.277 253 C C 3.106 178.133 174.990 0.062 0.000 1.249 253 C CA 0.822 59.871 59.018 0.052 0.000 1.725 253 C CB -1.011 26.774 27.740 0.075 0.000 2.028 253 C HN 0.622 nan 8.230 nan 0.000 0.477 254 A N 0.370 123.223 122.820 0.054 0.000 1.902 254 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 254 A C 1.976 179.550 177.584 -0.018 0.000 1.181 254 A CA 2.209 54.273 52.037 0.044 0.000 0.623 254 A CB -0.583 18.464 19.000 0.079 0.000 0.818 254 A HN 0.607 nan 8.150 nan 0.000 0.443 255 E N -0.003 120.183 120.200 -0.023 0.000 2.001 255 E HA -0.060 4.288 4.350 -0.003 0.000 0.195 255 E C 1.783 178.336 176.600 -0.078 0.000 1.002 255 E CA 1.814 58.186 56.400 -0.047 0.000 0.819 255 E CB -0.800 28.874 29.700 -0.043 0.000 0.769 255 E HN 0.336 nan 8.360 nan 0.000 0.454 256 G N -0.912 107.841 108.800 -0.079 0.000 3.233 256 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.227 256 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.227 256 G C -0.343 174.478 174.900 -0.132 0.000 1.175 256 G CA 0.236 45.280 45.100 -0.093 0.000 0.781 256 G HN 0.311 nan 8.290 nan 0.000 0.542 257 N N -0.308 118.268 118.700 -0.207 0.000 2.726 257 N HA -0.137 4.601 4.740 -0.003 0.000 0.253 257 N C -0.403 175.066 175.510 -0.069 0.000 1.059 257 N CA 0.739 53.524 53.050 -0.443 0.000 0.701 257 N CB -1.353 36.775 38.487 -0.599 0.000 0.899 257 N HN 0.443 nan 8.380 nan 0.000 0.548 258 I N 0.223 120.873 120.570 0.134 0.000 2.354 258 I HA 0.175 4.343 4.170 -0.003 0.000 0.292 258 I C 0.865 177.137 176.117 0.259 0.000 0.989 258 I CA -0.892 60.515 61.300 0.178 0.000 1.188 258 I CB 1.364 39.393 38.000 0.049 0.000 1.342 258 I HN 0.021 nan 8.210 nan 0.000 0.457 259 N N 4.535 123.332 118.700 0.162 0.000 2.411 259 N HA 0.038 4.777 4.740 -0.003 0.000 0.265 259 N C 0.922 176.424 175.510 -0.013 0.000 1.266 259 N CA 0.538 53.572 53.050 -0.027 0.000 0.889 259 N CB 1.260 39.711 38.487 -0.060 0.000 1.069 259 N HN 0.771 nan 8.380 nan 0.000 0.476 260 A N 3.907 126.701 122.820 -0.044 0.000 1.865 260 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 260 A C 1.922 179.499 177.584 -0.011 0.000 1.191 260 A CA 1.770 53.800 52.037 -0.013 0.000 0.623 260 A CB -0.828 18.163 19.000 -0.014 0.000 0.826 260 A HN 0.875 nan 8.150 nan 0.000 0.444 261 Q N -0.410 119.374 119.800 -0.027 0.000 2.170 261 Q HA -0.217 4.122 4.340 -0.003 0.000 0.203 261 Q C 2.112 178.111 176.000 -0.002 0.000 0.976 261 Q CA 1.462 57.257 55.803 -0.014 0.000 0.858 261 Q CB -0.227 28.497 28.738 -0.024 0.000 0.907 261 Q HN 0.762 nan 8.270 nan 0.000 0.433 262 N N 0.517 119.216 118.700 -0.002 0.000 2.104 262 N HA -0.192 4.546 4.740 -0.003 0.000 0.190 262 N C 1.754 177.283 175.510 0.031 0.000 1.024 262 N CA 1.348 54.409 53.050 0.019 0.000 0.853 262 N CB -0.223 38.280 38.487 0.025 0.000 1.008 262 N HN 0.334 nan 8.380 nan 0.000 0.424 263 L N 0.489 121.725 121.223 0.021 0.000 2.044 263 L HA -0.028 4.311 4.340 -0.003 0.000 0.205 263 L C 2.769 179.652 176.870 0.022 0.000 1.075 263 L CA 0.721 55.572 54.840 0.018 0.000 0.747 263 L CB -0.352 41.704 42.059 -0.005 0.000 0.903 263 L HN 0.130 nan 8.230 nan 0.000 0.435 264 R N -0.449 120.061 120.500 0.016 0.000 2.096 264 R HA -0.147 4.192 4.340 -0.003 0.000 0.240 264 R C 1.868 178.181 176.300 0.022 0.000 1.139 264 R CA 2.017 58.127 56.100 0.018 0.000 0.952 264 R CB -0.528 29.781 30.300 0.014 0.000 0.854 264 R HN 0.331 nan 8.270 nan 0.000 0.436 265 T N -0.625 113.943 114.554 0.023 0.000 3.040 265 T HA 0.137 4.485 4.350 -0.003 0.000 0.250 265 T C 0.702 175.424 174.700 0.036 0.000 1.058 265 T CA 0.300 62.415 62.100 0.025 0.000 0.988 265 T CB 0.650 69.529 68.868 0.018 0.000 0.993 265 T HN 0.477 nan 8.240 nan 0.000 0.519 266 G N 3.629 112.457 108.800 0.047 0.000 2.836 266 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.341 266 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.341 266 G C -0.167 174.775 174.900 0.070 0.000 0.161 266 G CA 0.531 45.675 45.100 0.073 0.000 1.230 266 G HN 0.579 nan 8.290 nan 0.000 0.445 267 K N -0.372 120.068 120.400 0.066 0.000 5.226 267 K HA -0.099 4.219 4.320 -0.003 0.000 0.572 267 K C -0.181 176.491 176.600 0.119 0.000 2.579 267 K CA 0.560 56.890 56.287 0.072 0.000 2.030 267 K CB -0.429 32.102 32.500 0.051 0.000 2.527 267 K HN 1.253 nan 8.250 nan 0.000 0.150 268 L N 0.493 121.789 121.223 0.121 0.000 5.624 268 L HA -0.053 4.285 4.340 -0.003 0.000 0.236 268 L C -0.664 176.301 176.870 0.158 0.000 1.198 268 L CA -0.415 54.535 54.840 0.183 0.000 0.773 268 L CB 0.869 43.143 42.059 0.359 0.000 1.477 268 L HN 0.783 nan 8.230 nan 0.000 0.253 269 T N 4.130 118.763 114.554 0.132 0.000 2.870 269 T HA 0.150 4.498 4.350 -0.003 0.000 0.300 269 T C -1.461 173.322 174.700 0.139 0.000 0.989 269 T CA -0.989 61.172 62.100 0.101 0.000 1.139 269 T CB 0.904 69.820 68.868 0.079 0.000 0.920 269 T HN 0.413 nan 8.240 nan 0.000 0.537 270 P HA -0.166 nan 4.420 nan 0.000 0.217 270 P C 0.942 178.326 177.300 0.140 0.000 1.148 270 P CA 1.263 64.404 63.100 0.068 0.000 0.834 270 P CB 0.386 32.086 31.700 -0.001 0.000 0.783 271 E N -1.563 118.706 120.200 0.116 0.000 2.415 271 E HA -0.050 4.298 4.350 -0.003 0.000 0.197 271 E C 1.453 178.122 176.600 0.115 0.000 1.007 271 E CA -0.014 56.449 56.400 0.106 0.000 0.890 271 E CB -0.190 29.548 29.700 0.063 0.000 0.891 271 E HN -0.002 nan 8.360 nan 0.000 0.496 272 D N -0.482 119.997 120.400 0.132 0.000 2.317 272 D HA -0.125 4.513 4.640 -0.003 0.000 0.211 272 D C 1.075 177.455 176.300 0.134 0.000 0.966 272 D CA 0.542 54.610 54.000 0.113 0.000 0.876 272 D CB 0.066 40.934 40.800 0.113 0.000 0.927 272 D HN 0.298 nan 8.370 nan 0.000 0.519 273 W N 0.791 122.097 121.300 0.009 0.000 2.481 273 W HA 0.077 4.735 4.660 -0.003 0.000 0.293 273 W C 1.816 178.336 176.519 0.003 0.000 1.201 273 W CA 1.342 58.691 57.345 0.007 0.000 1.328 273 W CB -0.422 29.041 29.460 0.005 0.000 1.112 273 W HN 0.034 nan 8.180 nan 0.000 0.546 274 G N 0.733 109.695 108.800 0.270 0.000 2.471 274 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.219 274 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.219 274 G C 1.579 176.508 174.900 0.049 0.000 1.125 274 G CA 0.648 45.842 45.100 0.156 0.000 0.775 274 G HN 0.227 nan 8.290 nan 0.000 0.548 275 K N -0.604 119.813 120.400 0.029 0.000 2.217 275 K HA 0.087 4.405 4.320 -0.003 0.000 0.202 275 K C 2.234 178.797 176.600 -0.063 0.000 1.051 275 K CA 0.418 56.697 56.287 -0.014 0.000 0.952 275 K CB -0.100 32.399 32.500 -0.003 0.000 0.736 275 K HN 0.290 nan 8.250 nan 0.000 0.453 276 L N 0.806 121.956 121.223 -0.120 0.000 2.109 276 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 276 L C 2.141 178.910 176.870 -0.168 0.000 1.086 276 L CA 2.017 56.736 54.840 -0.203 0.000 0.760 276 L CB -0.709 41.102 42.059 -0.414 0.000 0.910 276 L HN 0.246 nan 8.230 nan 0.000 0.437 277 T N -2.945 111.533 114.554 -0.127 0.000 2.867 277 T HA -0.203 4.146 4.350 -0.003 0.000 0.268 277 T C 1.778 176.449 174.700 -0.048 0.000 1.057 277 T CA 1.655 63.714 62.100 -0.069 0.000 1.136 277 T CB -0.530 68.337 68.868 -0.003 0.000 0.874 277 T HN 0.416 nan 8.240 nan 0.000 0.466 278 M N 1.260 120.834 119.600 -0.042 0.000 2.200 278 M HA 0.265 4.743 4.480 -0.003 0.000 0.265 278 M C 2.949 179.220 176.300 -0.049 0.000 1.066 278 M CA 1.334 56.612 55.300 -0.037 0.000 1.127 278 M CB -0.649 31.933 32.600 -0.030 0.000 1.379 278 M HN 0.387 nan 8.290 nan 0.000 0.420 279 A N 1.022 123.804 122.820 -0.063 0.000 1.877 279 A HA -0.115 4.204 4.320 -0.003 0.000 0.216 279 A C 2.240 179.784 177.584 -0.066 0.000 1.186 279 A CA 1.577 53.574 52.037 -0.066 0.000 0.620 279 A CB -0.604 18.350 19.000 -0.076 0.000 0.822 279 A HN 0.447 nan 8.150 nan 0.000 0.443 280 M N -0.709 118.847 119.600 -0.074 0.000 2.086 280 M HA -0.094 4.384 4.480 -0.003 0.000 0.261 280 M C 2.377 178.644 176.300 -0.055 0.000 1.067 280 M CA 1.451 56.710 55.300 -0.069 0.000 1.116 280 M CB -0.705 31.849 32.600 -0.077 0.000 1.348 280 M HN 0.524 nan 8.290 nan 0.000 0.407 281 G N 0.314 109.085 108.800 -0.047 0.000 2.491 281 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.218 281 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.218 281 G C 1.614 176.491 174.900 -0.039 0.000 1.180 281 G CA 1.520 46.598 45.100 -0.037 0.000 0.774 281 G HN 0.574 nan 8.290 nan 0.000 0.562 282 S N -0.056 115.619 115.700 -0.042 0.000 2.428 282 S HA 0.081 4.549 4.470 -0.003 0.000 0.230 282 S C 2.139 176.711 174.600 -0.048 0.000 1.014 282 S CA 1.029 59.204 58.200 -0.042 0.000 0.957 282 S CB -0.158 63.016 63.200 -0.042 0.000 0.784 282 S HN 0.133 nan 8.310 nan 0.000 0.499 283 L N 1.656 122.848 121.223 -0.053 0.000 2.418 283 L HA 0.309 4.647 4.340 -0.003 0.000 0.218 283 L C 2.211 179.040 176.870 -0.068 0.000 1.125 283 L CA 0.786 55.591 54.840 -0.059 0.000 0.835 283 L CB -0.551 41.473 42.059 -0.059 0.000 0.953 283 L HN 0.243 nan 8.230 nan 0.000 0.454 284 S N -0.172 115.490 115.700 -0.063 0.000 2.406 284 S HA -0.054 4.415 4.470 -0.003 0.000 0.228 284 S C 1.535 176.094 174.600 -0.069 0.000 1.020 284 S CA 0.887 59.046 58.200 -0.067 0.000 0.965 284 S CB -0.280 62.888 63.200 -0.054 0.000 0.798 284 S HN 0.523 nan 8.310 nan 0.000 0.488 285 N N 1.995 120.662 118.700 -0.056 0.000 2.457 285 N HA 0.144 4.882 4.740 -0.003 0.000 0.180 285 N C 0.497 175.973 175.510 -0.056 0.000 1.050 285 N CA 0.349 53.370 53.050 -0.049 0.000 0.906 285 N CB -0.393 38.072 38.487 -0.037 0.000 0.968 285 N HN 0.361 nan 8.380 nan 0.000 0.445 286 A N 0.309 123.088 122.820 -0.068 0.000 2.407 286 A HA 0.523 4.841 4.320 -0.003 0.000 0.248 286 A C 1.003 178.520 177.584 -0.112 0.000 1.082 286 A CA -0.043 51.950 52.037 -0.072 0.000 0.785 286 A CB 0.107 19.065 19.000 -0.071 0.000 1.020 286 A HN 0.202 nan 8.150 nan 0.000 0.489 287 G N 1.682 110.434 108.800 -0.080 0.000 3.343 287 G HA2 0.481 4.439 3.960 -0.003 0.000 0.279 287 G HA3 0.481 4.439 3.960 -0.003 0.000 0.279 287 G C -0.282 174.526 174.900 -0.153 0.000 0.919 287 G CA -0.232 44.805 45.100 -0.106 0.000 1.812 287 G HN 0.600 nan 8.290 nan 0.000 0.584 288 I N 1.381 121.757 120.570 -0.324 0.000 2.330 288 I HA 0.297 4.466 4.170 -0.003 0.000 0.289 288 I C -0.885 174.982 176.117 -0.417 0.000 1.001 288 I CA -0.887 60.273 61.300 -0.232 0.000 1.193 288 I CB 1.269 39.186 38.000 -0.137 0.000 1.345 288 I HN 0.235 nan 8.210 nan 0.000 0.461 289 Y N 6.870 127.123 120.300 -0.077 0.000 2.334 289 Y HA 0.574 5.122 4.550 -0.003 0.000 0.336 289 Y C -0.017 175.784 175.900 -0.164 0.000 0.960 289 Y CA -0.633 57.403 58.100 -0.107 0.000 1.164 289 Y CB 1.210 39.605 38.460 -0.108 0.000 1.155 289 Y HN 0.345 nan 8.280 nan 0.000 0.478 290 I N 3.156 123.698 120.570 -0.047 0.000 2.474 290 I HA 0.311 4.479 4.170 -0.003 0.000 0.294 290 I C -0.884 175.151 176.117 -0.136 0.000 1.005 290 I CA -0.719 60.514 61.300 -0.112 0.000 1.113 290 I CB 1.801 39.758 38.000 -0.070 0.000 1.289 290 I HN 0.477 nan 8.210 nan 0.000 0.436 291 D N 5.237 125.501 120.400 -0.227 0.000 2.462 291 D HA 0.168 4.806 4.640 -0.003 0.000 0.245 291 D C -0.575 175.702 176.300 -0.040 0.000 1.122 291 D CA -0.490 53.418 54.000 -0.154 0.000 0.864 291 D CB 1.061 41.694 40.800 -0.278 0.000 1.098 291 D HN 0.516 nan 8.370 nan 0.000 0.541 292 D N 2.118 122.516 120.400 -0.002 0.000 2.894 292 D HA 0.047 4.685 4.640 -0.003 0.000 0.248 292 D C -0.411 175.912 176.300 0.039 0.000 1.291 292 D CA -0.392 53.624 54.000 0.026 0.000 0.840 292 D CB -0.393 40.417 40.800 0.017 0.000 1.044 292 D HN 0.051 nan 8.370 nan 0.000 0.484 293 T N 2.984 117.574 114.554 0.060 0.000 2.769 293 T HA 0.105 4.453 4.350 -0.003 0.000 0.293 293 T C -1.221 173.504 174.700 0.043 0.000 0.931 293 T CA -0.965 61.168 62.100 0.055 0.000 1.139 293 T CB 1.559 70.472 68.868 0.074 0.000 0.881 293 T HN 0.060 nan 8.240 nan 0.000 0.532 294 P HA -0.154 nan 4.420 nan 0.000 0.219 294 P C 0.409 177.702 177.300 -0.013 0.000 1.161 294 P CA 1.339 64.443 63.100 0.007 0.000 0.909 294 P CB 0.084 31.788 31.700 0.007 0.000 0.793 295 S N -2.049 113.644 115.700 -0.011 0.000 2.413 295 S HA 0.453 4.922 4.470 -0.003 0.000 0.170 295 S C -0.024 174.562 174.600 -0.023 0.000 1.294 295 S CA -0.918 57.264 58.200 -0.031 0.000 1.201 295 S CB -0.785 62.392 63.200 -0.037 0.000 1.328 295 S HN -0.033 nan 8.310 nan 0.000 0.418 296 I N 2.010 122.568 120.570 -0.019 0.000 2.945 296 I HA 0.395 4.563 4.170 -0.003 0.000 0.292 296 I C 0.949 177.035 176.117 -0.051 0.000 1.093 296 I CA -0.961 60.327 61.300 -0.020 0.000 1.336 296 I CB 0.448 38.446 38.000 -0.003 0.000 1.435 296 I HN 0.395 nan 8.210 nan 0.000 0.593 297 R N 1.991 122.462 120.500 -0.048 0.000 2.607 297 R HA 0.374 4.712 4.340 -0.003 0.000 0.261 297 R C 0.789 177.036 176.300 -0.089 0.000 1.051 297 R CA -0.867 55.198 56.100 -0.059 0.000 1.110 297 R CB 0.801 31.078 30.300 -0.039 0.000 1.158 297 R HN 0.402 nan 8.270 nan 0.000 0.543 298 V N 0.527 120.385 119.914 -0.092 0.000 2.626 298 V HA -0.232 3.886 4.120 -0.003 0.000 0.252 298 V C 2.354 178.389 176.094 -0.100 0.000 1.067 298 V CA 2.159 64.386 62.300 -0.120 0.000 1.081 298 V CB -0.744 31.020 31.823 -0.100 0.000 0.686 298 V HN 0.948 nan 8.190 nan 0.000 0.468 299 S N 0.444 116.105 115.700 -0.064 0.000 2.382 299 S HA -0.234 4.234 4.470 -0.003 0.000 0.228 299 S C 1.619 176.198 174.600 -0.034 0.000 1.027 299 S CA 1.542 59.716 58.200 -0.043 0.000 0.991 299 S CB -0.500 62.682 63.200 -0.029 0.000 0.823 299 S HN 0.576 nan 8.310 nan 0.000 0.469 300 D N 1.904 122.285 120.400 -0.032 0.000 2.117 300 D HA 0.048 4.686 4.640 -0.003 0.000 0.198 300 D C 2.000 178.308 176.300 0.013 0.000 0.982 300 D CA 1.031 55.031 54.000 0.000 0.000 0.828 300 D CB -0.433 40.375 40.800 0.013 0.000 0.967 300 D HN 0.430 nan 8.370 nan 0.000 0.464 301 I N 0.829 121.347 120.570 -0.087 0.000 2.127 301 I HA -0.286 3.882 4.170 -0.003 0.000 0.241 301 I C 2.660 178.740 176.117 -0.062 0.000 1.075 301 I CA 1.177 62.339 61.300 -0.230 0.000 1.334 301 I CB -0.172 37.447 38.000 -0.634 0.000 1.040 301 I HN -0.082 nan 8.210 nan 0.000 0.405 302 R N 0.497 120.950 120.500 -0.078 0.000 2.083 302 R HA -0.198 4.141 4.340 -0.003 0.000 0.237 302 R C 2.422 178.725 176.300 0.005 0.000 1.137 302 R CA 1.738 57.818 56.100 -0.034 0.000 0.951 302 R CB -0.490 29.785 30.300 -0.043 0.000 0.851 302 R HN 0.417 nan 8.270 nan 0.000 0.434 303 A N 1.157 123.983 122.820 0.009 0.000 1.933 303 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 303 A C 1.928 179.531 177.584 0.031 0.000 1.175 303 A CA 1.406 53.452 52.037 0.015 0.000 0.628 303 A CB -0.236 18.771 19.000 0.011 0.000 0.814 303 A HN 0.223 nan 8.150 nan 0.000 0.444 304 K N -0.837 119.604 120.400 0.069 0.000 2.025 304 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 304 K C 2.064 178.701 176.600 0.061 0.000 1.049 304 K CA 1.443 57.778 56.287 0.081 0.000 0.933 304 K CB -0.417 32.178 32.500 0.157 0.000 0.714 304 K HN 0.563 nan 8.250 nan 0.000 0.438 305 C N 0.512 119.880 119.300 0.114 0.000 2.425 305 C HA -0.036 4.422 4.460 -0.003 0.000 0.277 305 C C 2.610 177.607 174.990 0.012 0.000 1.280 305 C CA 0.353 59.416 59.018 0.075 0.000 1.744 305 C CB -0.760 27.051 27.740 0.118 0.000 1.989 305 C HN 0.450 nan 8.230 nan 0.000 0.491 306 R N 0.749 121.257 120.500 0.012 0.000 2.080 306 R HA -0.134 4.205 4.340 -0.003 0.000 0.236 306 R C 2.514 178.803 176.300 -0.019 0.000 1.137 306 R CA 1.590 57.687 56.100 -0.004 0.000 0.943 306 R CB -0.198 30.101 30.300 -0.002 0.000 0.846 306 R HN 0.541 nan 8.270 nan 0.000 0.431 307 R N 0.032 120.520 120.500 -0.021 0.000 2.081 307 R HA -0.144 4.195 4.340 -0.003 0.000 0.235 307 R C 2.333 178.595 176.300 -0.064 0.000 1.131 307 R CA 1.177 57.256 56.100 -0.035 0.000 0.960 307 R CB -0.456 29.827 30.300 -0.029 0.000 0.856 307 R HN 0.176 nan 8.270 nan 0.000 0.436 308 L N 1.725 122.892 121.223 -0.092 0.000 2.017 308 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 308 L C 2.241 179.027 176.870 -0.141 0.000 1.073 308 L CA 1.865 56.602 54.840 -0.173 0.000 0.745 308 L CB -0.411 41.502 42.059 -0.244 0.000 0.894 308 L HN -0.006 nan 8.230 nan 0.000 0.432 309 K N -0.812 119.536 120.400 -0.086 0.000 2.097 309 K HA -0.209 4.109 4.320 -0.003 0.000 0.206 309 K C 1.860 178.432 176.600 -0.046 0.000 1.049 309 K CA 1.882 58.134 56.287 -0.058 0.000 0.933 309 K CB -0.052 32.429 32.500 -0.031 0.000 0.717 309 K HN 0.535 nan 8.250 nan 0.000 0.442 310 Q N -0.664 119.111 119.800 -0.042 0.000 2.403 310 Q HA -0.033 4.306 4.340 -0.003 0.000 0.203 310 Q C 1.192 177.172 176.000 -0.034 0.000 0.932 310 Q CA 0.372 56.156 55.803 -0.031 0.000 0.945 310 Q CB 0.690 29.414 28.738 -0.023 0.000 1.045 310 Q HN 0.372 nan 8.270 nan 0.000 0.511 311 E N -0.858 119.312 120.200 -0.050 0.000 2.306 311 E HA 0.080 4.428 4.350 -0.003 0.000 0.201 311 E C 0.994 177.566 176.600 -0.046 0.000 0.874 311 E CA 0.545 56.916 56.400 -0.048 0.000 0.972 311 E CB 0.561 30.224 29.700 -0.061 0.000 0.957 311 E HN 0.075 nan 8.360 nan 0.000 0.492 312 S N -0.890 114.767 115.700 -0.071 0.000 2.653 312 S HA 0.379 4.848 4.470 -0.003 0.000 0.259 312 S C 0.057 174.638 174.600 -0.033 0.000 1.076 312 S CA 0.172 58.344 58.200 -0.047 0.000 1.051 312 S CB 1.943 65.100 63.200 -0.071 0.000 0.994 312 S HN 0.464 nan 8.310 nan 0.000 0.552 313 G N 1.486 110.254 108.800 -0.053 0.000 2.911 313 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.686 313 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.686 313 G C -1.296 173.582 174.900 -0.036 0.000 1.136 313 G CA -0.779 44.303 45.100 -0.030 0.000 0.764 313 G HN 0.352 nan 8.290 nan 0.000 0.626 314 L N 2.148 123.357 121.223 -0.024 0.000 2.381 314 L HA 0.827 5.165 4.340 -0.003 0.000 0.268 314 L C 1.155 178.033 176.870 0.013 0.000 0.997 314 L CA 0.035 54.868 54.840 -0.012 0.000 0.818 314 L CB 1.942 43.987 42.059 -0.024 0.000 1.310 314 L HN 1.020 nan 8.230 nan 0.000 0.416 315 G N 4.041 112.858 108.800 0.029 0.000 2.759 315 G HA2 0.286 4.244 3.960 -0.003 0.000 0.197 315 G HA3 0.286 4.244 3.960 -0.003 0.000 0.197 315 G C 0.118 175.045 174.900 0.045 0.000 1.067 315 G CA -0.064 45.057 45.100 0.035 0.000 0.742 315 G HN 0.384 nan 8.290 nan 0.000 0.651 316 M N 0.467 120.099 119.600 0.053 0.000 2.531 316 M HA 0.530 5.008 4.480 -0.003 0.000 0.286 316 M C -1.844 174.500 176.300 0.073 0.000 1.232 316 M CA -0.514 54.822 55.300 0.060 0.000 0.877 316 M CB 3.207 35.846 32.600 0.065 0.000 1.726 316 M HN -0.132 nan 8.290 nan 0.000 0.463 317 I N 2.090 122.707 120.570 0.077 0.000 2.447 317 I HA 0.498 4.667 4.170 -0.003 0.000 0.287 317 I C -1.039 175.146 176.117 0.113 0.000 1.023 317 I CA -0.877 60.502 61.300 0.131 0.000 1.083 317 I CB 2.079 40.164 38.000 0.141 0.000 1.245 317 I HN 0.256 nan 8.210 nan 0.000 0.434 318 V N 7.395 127.404 119.914 0.159 0.000 2.487 318 V HA 0.501 4.619 4.120 -0.003 0.000 0.298 318 V C -0.190 176.032 176.094 0.213 0.000 1.028 318 V CA -0.448 61.930 62.300 0.130 0.000 0.860 318 V CB 2.109 33.988 31.823 0.093 0.000 0.991 318 V HN 0.475 nan 8.190 nan 0.000 0.427 319 I N 3.238 123.899 120.570 0.153 0.000 2.382 319 I HA 0.330 4.498 4.170 -0.003 0.000 0.286 319 I C -0.447 175.747 176.117 0.129 0.000 1.002 319 I CA -0.489 60.904 61.300 0.154 0.000 1.135 319 I CB 1.753 39.768 38.000 0.026 0.000 1.288 319 I HN 0.496 nan 8.210 nan 0.000 0.448 320 D N 8.164 128.653 120.400 0.149 0.000 2.367 320 D HA 0.066 4.704 4.640 -0.003 0.000 0.255 320 D C -0.407 175.984 176.300 0.151 0.000 1.300 320 D CA 0.446 54.548 54.000 0.170 0.000 0.959 320 D CB -0.131 40.771 40.800 0.170 0.000 1.064 320 D HN 0.355 nan 8.370 nan 0.000 0.509 321 Y N 0.961 121.294 120.300 0.055 0.000 2.542 321 Y HA -0.310 4.238 4.550 -0.003 0.000 0.040 321 Y C 0.294 176.207 175.900 0.021 0.000 1.731 321 Y CA 0.016 58.138 58.100 0.037 0.000 1.392 321 Y CB -1.029 37.455 38.460 0.039 0.000 2.039 321 Y HN 0.401 nan 8.280 nan 0.000 0.260 322 L N 2.769 124.059 121.223 0.111 0.000 2.141 322 L HA -0.202 4.136 4.340 -0.003 0.000 0.209 322 L C 2.110 178.973 176.870 -0.011 0.000 1.094 322 L CA 1.651 56.502 54.840 0.018 0.000 0.763 322 L CB -0.241 41.845 42.059 0.045 0.000 0.908 322 L HN 0.894 nan 8.230 nan 0.000 0.437 323 Q N -0.224 119.623 119.800 0.079 0.000 2.500 323 Q HA -0.119 4.220 4.340 -0.003 0.000 0.213 323 Q C 1.956 177.918 176.000 -0.062 0.000 0.974 323 Q CA 0.994 56.840 55.803 0.071 0.000 0.918 323 Q CB -0.169 28.707 28.738 0.229 0.000 0.980 323 Q HN 0.571 nan 8.270 nan 0.000 0.505 324 L N 0.100 121.163 121.223 -0.267 0.000 2.416 324 L HA 0.180 4.518 4.340 -0.003 0.000 0.216 324 L C 0.780 177.550 176.870 -0.166 0.000 1.098 324 L CA -0.163 54.504 54.840 -0.288 0.000 0.840 324 L CB 0.149 41.891 42.059 -0.529 0.000 0.981 324 L HN 0.086 nan 8.230 nan 0.000 0.462 325 I N 1.583 122.069 120.570 -0.141 0.000 2.598 325 I HA -0.082 4.086 4.170 -0.003 0.000 0.284 325 I C 0.621 176.695 176.117 -0.072 0.000 1.140 325 I CA 0.166 61.404 61.300 -0.103 0.000 1.420 325 I CB 0.434 38.372 38.000 -0.103 0.000 1.387 325 I HN 0.275 nan 8.210 nan 0.000 0.553 326 Q N 5.701 125.465 119.800 -0.059 0.000 2.227 326 Q HA 0.597 4.935 4.340 -0.003 0.000 0.245 326 Q C 0.256 176.234 176.000 -0.038 0.000 0.926 326 Q CA -0.848 54.930 55.803 -0.041 0.000 0.895 326 Q CB 1.389 30.108 28.738 -0.032 0.000 1.230 326 Q HN 0.690 nan 8.270 nan 0.000 0.450 327 G N 0.553 109.336 108.800 -0.028 0.000 2.611 327 G HA2 0.130 4.088 3.960 -0.003 0.000 0.273 327 G HA3 0.130 4.088 3.960 -0.003 0.000 0.273 327 G C 0.620 175.506 174.900 -0.023 0.000 1.305 327 G CA -0.254 44.831 45.100 -0.025 0.000 1.010 327 G HN 0.852 nan 8.290 nan 0.000 0.509 328 S N -1.092 114.595 115.700 -0.020 0.000 2.555 328 S HA 0.120 4.588 4.470 -0.003 0.000 0.230 328 S C 1.539 176.132 174.600 -0.012 0.000 0.978 328 S CA 0.601 58.791 58.200 -0.017 0.000 0.934 328 S CB -0.212 62.978 63.200 -0.016 0.000 0.766 328 S HN 0.859 nan 8.310 nan 0.000 0.533 329 G N 1.489 110.283 108.800 -0.011 0.000 2.873 329 G HA2 0.551 4.509 3.960 -0.003 0.000 0.170 329 G HA3 0.551 4.509 3.960 -0.003 0.000 0.170 329 G C 0.150 175.046 174.900 -0.007 0.000 1.608 329 G CA -0.563 44.532 45.100 -0.008 0.000 1.084 329 G HN 0.267 nan 8.290 nan 0.000 0.563 336 Q N -0.459 119.344 119.800 0.005 0.000 2.387 336 Q HA 0.195 4.533 4.340 -0.003 0.000 0.212 336 Q C 1.247 177.249 176.000 0.004 0.000 0.925 336 Q CA 0.881 56.688 55.803 0.006 0.000 0.901 336 Q CB 0.393 29.135 28.738 0.006 0.000 1.020 336 Q HN 0.324 nan 8.270 nan 0.000 0.545 337 Q N 0.959 120.760 119.800 0.001 0.000 2.123 337 Q HA -0.155 4.183 4.340 -0.003 0.000 0.199 337 Q C 1.755 177.752 176.000 -0.004 0.000 0.966 337 Q CA 1.064 56.866 55.803 -0.001 0.000 0.845 337 Q CB 0.051 28.789 28.738 -0.001 0.000 0.907 337 Q HN 0.322 nan 8.270 nan 0.000 0.439 338 E N 0.519 120.717 120.200 -0.004 0.000 2.085 338 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 338 E C 1.967 178.561 176.600 -0.009 0.000 0.994 338 E CA 1.120 57.516 56.400 -0.008 0.000 0.801 338 E CB 0.050 29.746 29.700 -0.007 0.000 0.743 338 E HN 0.164 nan 8.360 nan 0.000 0.453 339 V N -0.152 119.759 119.914 -0.004 0.000 2.548 339 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 339 V C 1.976 178.067 176.094 -0.005 0.000 1.055 339 V CA 1.988 64.286 62.300 -0.003 0.000 1.065 339 V CB -0.100 31.728 31.823 0.008 0.000 0.681 339 V HN 0.265 nan 8.190 nan 0.000 0.462 340 S N -0.080 115.617 115.700 -0.004 0.000 2.368 340 S HA -0.190 4.278 4.470 -0.003 0.000 0.224 340 S C 1.737 176.331 174.600 -0.011 0.000 1.029 340 S CA 1.789 59.986 58.200 -0.005 0.000 0.988 340 S CB -0.254 62.945 63.200 -0.003 0.000 0.838 340 S HN 0.750 nan 8.310 nan 0.000 0.462 341 E N 0.774 120.966 120.200 -0.013 0.000 2.110 341 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 341 E C 1.960 178.545 176.600 -0.025 0.000 0.988 341 E CA 0.967 57.357 56.400 -0.017 0.000 0.804 341 E CB -0.269 29.422 29.700 -0.017 0.000 0.745 341 E HN 0.476 nan 8.360 nan 0.000 0.458 342 I N 0.692 121.246 120.570 -0.028 0.000 2.179 342 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 342 I C 2.700 178.793 176.117 -0.040 0.000 1.088 342 I CA 0.840 62.116 61.300 -0.039 0.000 1.357 342 I CB -0.317 37.657 38.000 -0.042 0.000 1.051 342 I HN 0.081 nan 8.210 nan 0.000 0.409 343 S N 0.793 116.476 115.700 -0.028 0.000 2.353 343 S HA -0.273 4.196 4.470 -0.003 0.000 0.222 343 S C 2.279 176.862 174.600 -0.028 0.000 1.035 343 S CA 1.679 59.863 58.200 -0.026 0.000 1.025 343 S CB -0.296 62.895 63.200 -0.015 0.000 0.902 343 S HN 0.295 nan 8.310 nan 0.000 0.440 344 R N 0.096 120.582 120.500 -0.024 0.000 2.105 344 R HA -0.055 4.283 4.340 -0.003 0.000 0.239 344 R C 2.648 178.932 176.300 -0.027 0.000 1.135 344 R CA 1.599 57.685 56.100 -0.022 0.000 0.967 344 R CB -0.584 29.706 30.300 -0.018 0.000 0.861 344 R HN 0.484 nan 8.270 nan 0.000 0.442 345 S N 0.040 115.720 115.700 -0.033 0.000 2.387 345 S HA 0.002 4.471 4.470 -0.003 0.000 0.226 345 S C 1.865 176.436 174.600 -0.048 0.000 1.026 345 S CA 0.640 58.816 58.200 -0.040 0.000 0.972 345 S CB -0.042 63.130 63.200 -0.046 0.000 0.814 345 S HN 0.308 nan 8.310 nan 0.000 0.477 346 L N 0.988 122.179 121.223 -0.054 0.000 2.083 346 L HA -0.071 4.267 4.340 -0.003 0.000 0.209 346 L C 2.604 179.446 176.870 -0.046 0.000 1.083 346 L CA 1.388 56.191 54.840 -0.061 0.000 0.752 346 L CB -0.455 41.565 42.059 -0.066 0.000 0.899 346 L HN 0.273 nan 8.230 nan 0.000 0.433 347 K N 0.892 121.270 120.400 -0.037 0.000 2.057 347 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 347 K C 2.007 178.592 176.600 -0.025 0.000 1.050 347 K CA 1.592 57.861 56.287 -0.030 0.000 0.935 347 K CB -0.331 32.154 32.500 -0.025 0.000 0.715 347 K HN 0.186 nan 8.250 nan 0.000 0.439 348 A N 0.679 123.484 122.820 -0.026 0.000 1.933 348 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 348 A C 2.089 179.659 177.584 -0.023 0.000 1.175 348 A CA 1.550 53.574 52.037 -0.022 0.000 0.628 348 A CB -0.701 18.286 19.000 -0.022 0.000 0.814 348 A HN 0.389 nan 8.150 nan 0.000 0.444 349 L N -0.202 121.003 121.223 -0.030 0.000 2.046 349 L HA -0.045 4.293 4.340 -0.003 0.000 0.208 349 L C 2.581 179.439 176.870 -0.019 0.000 1.077 349 L CA 2.221 57.043 54.840 -0.030 0.000 0.747 349 L CB -0.855 41.176 42.059 -0.047 0.000 0.896 349 L HN 0.319 nan 8.230 nan 0.000 0.432 350 A N -0.296 122.512 122.820 -0.020 0.000 1.877 350 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 350 A C 2.446 180.025 177.584 -0.007 0.000 1.186 350 A CA 1.784 53.813 52.037 -0.013 0.000 0.620 350 A CB -0.558 18.431 19.000 -0.018 0.000 0.822 350 A HN 0.506 nan 8.150 nan 0.000 0.443 351 R N -0.737 119.757 120.500 -0.009 0.000 2.081 351 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 351 R C 2.361 178.659 176.300 -0.005 0.000 1.131 351 R CA 1.503 57.599 56.100 -0.006 0.000 0.960 351 R CB -0.346 29.950 30.300 -0.007 0.000 0.856 351 R HN 0.797 nan 8.270 nan 0.000 0.436 352 E N 0.660 120.856 120.200 -0.007 0.000 2.023 352 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 352 E C 1.244 177.842 176.600 -0.004 0.000 1.003 352 E CA 1.215 57.611 56.400 -0.007 0.000 0.809 352 E CB 0.100 29.794 29.700 -0.010 0.000 0.755 352 E HN 0.101 nan 8.360 nan 0.000 0.449 353 L N 1.404 122.625 121.223 -0.003 0.000 2.591 353 L HA 0.072 4.410 4.340 -0.003 0.000 0.228 353 L C -0.090 176.782 176.870 0.004 0.000 1.133 353 L CA 0.719 55.559 54.840 0.000 0.000 0.880 353 L CB -0.414 41.647 42.059 0.004 0.000 1.033 353 L HN 0.122 nan 8.230 nan 0.000 0.450 354 E N -0.785 119.417 120.200 0.004 0.000 2.183 354 E HA -0.198 4.150 4.350 -0.003 0.000 0.196 354 E C -0.580 176.028 176.600 0.013 0.000 1.364 354 E CA 0.013 56.417 56.400 0.007 0.000 0.700 354 E CB -1.267 28.437 29.700 0.006 0.000 1.106 354 E HN 0.127 nan 8.360 nan 0.000 0.347 355 V N 0.872 120.794 119.914 0.014 0.000 2.932 355 V HA 0.383 4.501 4.120 -0.003 0.000 0.307 355 V C -2.149 173.957 176.094 0.019 0.000 1.147 355 V CA -1.801 60.512 62.300 0.021 0.000 0.951 355 V CB 2.505 34.342 31.823 0.023 0.000 1.031 355 V HN 0.068 nan 8.190 nan 0.000 0.426 356 P HA 0.187 nan 4.420 nan 0.000 0.271 356 P C -0.863 176.428 177.300 -0.016 0.000 1.220 356 P CA 0.114 63.220 63.100 0.010 0.000 0.768 356 P CB 1.105 32.837 31.700 0.052 0.000 0.848 357 V N 6.082 125.969 119.914 -0.046 0.000 2.357 357 V HA 0.307 4.425 4.120 -0.003 0.000 0.284 357 V C 0.617 176.655 176.094 -0.093 0.000 1.018 357 V CA -0.522 61.751 62.300 -0.044 0.000 0.841 357 V CB 1.139 32.940 31.823 -0.037 0.000 0.991 357 V HN 0.397 nan 8.190 nan 0.000 0.437 358 I N 4.810 125.330 120.570 -0.083 0.000 2.306 358 I HA 0.579 4.747 4.170 -0.003 0.000 0.288 358 I C 0.481 176.577 176.117 -0.035 0.000 1.036 358 I CA -0.219 61.011 61.300 -0.115 0.000 1.221 358 I CB 1.278 39.194 38.000 -0.141 0.000 1.385 358 I HN 0.649 nan 8.210 nan 0.000 0.472 359 A N 8.076 130.873 122.820 -0.039 0.000 2.258 359 A HA 0.669 4.987 4.320 -0.003 0.000 0.316 359 A C -0.305 177.297 177.584 0.030 0.000 1.279 359 A CA -0.520 51.518 52.037 0.001 0.000 0.876 359 A CB 0.517 19.506 19.000 -0.018 0.000 1.170 359 A HN 0.690 nan 8.150 nan 0.000 0.520 360 L N 1.911 123.184 121.223 0.083 0.000 2.439 360 L HA 0.438 4.776 4.340 -0.003 0.000 0.269 360 L C 0.875 177.829 176.870 0.141 0.000 1.179 360 L CA 0.079 54.989 54.840 0.118 0.000 0.828 360 L CB 1.308 43.468 42.059 0.169 0.000 1.106 360 L HN 0.704 nan 8.230 nan 0.000 0.467 361 S N 1.631 117.399 115.700 0.112 0.000 2.595 361 S HA 0.430 4.899 4.470 -0.003 0.000 0.281 361 S C -1.063 173.578 174.600 0.068 0.000 1.117 361 S CA -0.677 57.593 58.200 0.118 0.000 0.873 361 S CB 2.020 65.274 63.200 0.091 0.000 1.108 361 S HN 0.623 nan 8.310 nan 0.000 0.477 362 Q N 2.109 121.936 119.800 0.045 0.000 2.309 362 Q HA 0.631 4.969 4.340 -0.003 0.000 0.264 362 Q C -1.239 174.768 176.000 0.012 0.000 1.008 362 Q CA -0.668 55.113 55.803 -0.037 0.000 0.853 362 Q CB 1.311 29.950 28.738 -0.165 0.000 1.314 362 Q HN 0.702 nan 8.270 nan 0.000 0.448 363 L N 1.995 123.218 121.223 0.000 0.000 2.375 363 L HA 0.386 4.724 4.340 -0.003 0.000 0.271 363 L C 0.363 177.221 176.870 -0.020 0.000 1.107 363 L CA -0.546 54.294 54.840 -0.000 0.000 0.806 363 L CB 1.397 43.441 42.059 -0.025 0.000 1.146 363 L HN 0.752 nan 8.230 nan 0.000 0.447 364 S N 1.474 117.162 115.700 -0.020 0.000 2.600 364 S HA 0.179 4.647 4.470 -0.003 0.000 0.265 364 S C 0.615 175.196 174.600 -0.033 0.000 1.325 364 S CA -0.581 57.606 58.200 -0.021 0.000 1.002 364 S CB 0.563 63.752 63.200 -0.017 0.000 0.921 364 S HN 0.579 nan 8.310 nan 0.000 0.554 365 R N 0.743 121.226 120.500 -0.027 0.000 2.535 365 R HA 0.148 4.486 4.340 -0.003 0.000 0.233 365 R C 1.168 177.450 176.300 -0.030 0.000 1.202 365 R CA 0.155 56.238 56.100 -0.028 0.000 1.205 365 R CB -0.517 29.770 30.300 -0.022 0.000 1.153 365 R HN 0.602 nan 8.270 nan 0.000 0.512 366 S N -0.313 115.363 115.700 -0.040 0.000 2.425 366 S HA -0.059 4.410 4.470 -0.003 0.000 0.225 366 S C 1.985 176.551 174.600 -0.056 0.000 1.024 366 S CA 0.561 58.734 58.200 -0.046 0.000 0.951 366 S CB 0.186 63.354 63.200 -0.052 0.000 0.796 366 S HN 0.133 nan 8.310 nan 0.000 0.498 367 V N 2.349 122.223 119.914 -0.066 0.000 2.287 367 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 367 V C 2.214 178.291 176.094 -0.029 0.000 1.053 367 V CA 1.769 64.028 62.300 -0.069 0.000 1.027 367 V CB -0.783 31.001 31.823 -0.064 0.000 0.646 367 V HN 0.497 nan 8.190 nan 0.000 0.447 368 E N -0.157 120.035 120.200 -0.014 0.000 2.204 368 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 368 E C 2.357 178.952 176.600 -0.008 0.000 0.989 368 E CA 0.962 57.362 56.400 -0.000 0.000 0.824 368 E CB -0.139 29.558 29.700 -0.004 0.000 0.756 368 E HN 0.619 nan 8.360 nan 0.000 0.477 369 Q N 0.589 120.377 119.800 -0.019 0.000 2.123 369 Q HA -0.019 4.319 4.340 -0.003 0.000 0.199 369 Q C 1.173 177.159 176.000 -0.023 0.000 0.966 369 Q CA 0.705 56.495 55.803 -0.020 0.000 0.845 369 Q CB -0.229 28.495 28.738 -0.024 0.000 0.907 369 Q HN 0.194 nan 8.270 nan 0.000 0.439 375 P HA 0.180 nan 4.420 nan 0.000 0.272 375 P C -0.606 176.304 177.300 -0.649 0.000 1.223 375 P CA -0.084 62.699 63.100 -0.528 0.000 0.784 375 P CB 0.841 32.157 31.700 -0.639 0.000 0.923 376 M N -0.126 119.062 119.600 -0.687 0.000 2.948 376 M HA 0.417 4.896 4.480 -0.003 0.000 0.278 376 M C 0.730 176.863 176.300 -0.279 0.000 1.293 376 M CA -1.038 54.022 55.300 -0.400 0.000 0.777 376 M CB 0.863 33.364 32.600 -0.166 0.000 1.713 376 M HN -0.130 nan 8.290 nan 0.000 0.444 377 M N 0.910 120.563 119.600 0.088 0.000 2.213 377 M HA -0.075 4.403 4.480 -0.003 0.000 0.263 377 M C 2.158 178.509 176.300 0.084 0.000 1.062 377 M CA 2.334 57.755 55.300 0.202 0.000 1.105 377 M CB -1.470 31.223 32.600 0.155 0.000 1.385 377 M HN 0.990 nan 8.290 nan 0.000 0.417 378 S N -0.209 115.494 115.700 0.004 0.000 2.442 378 S HA -0.130 4.338 4.470 -0.003 0.000 0.236 378 S C 1.273 175.858 174.600 -0.025 0.000 1.007 378 S CA 1.100 59.294 58.200 -0.010 0.000 0.965 378 S CB -0.449 62.735 63.200 -0.027 0.000 0.773 378 S HN 0.388 nan 8.310 nan 0.000 0.504 379 D N 2.128 122.487 120.400 -0.068 0.000 2.269 379 D HA 0.048 4.686 4.640 -0.003 0.000 0.208 379 D C 1.739 178.036 176.300 -0.006 0.000 0.963 379 D CA 1.141 55.094 54.000 -0.079 0.000 0.864 379 D CB -0.175 40.509 40.800 -0.193 0.000 0.936 379 D HN 0.789 nan 8.370 nan 0.000 0.505 380 I N -2.720 117.886 120.570 0.060 0.000 4.057 380 I HA 0.299 4.467 4.170 -0.003 0.000 0.334 380 I C 1.925 178.081 176.117 0.065 0.000 1.308 380 I CA -0.247 61.109 61.300 0.094 0.000 1.125 380 I CB 0.394 38.499 38.000 0.175 0.000 1.034 380 I HN -0.281 nan 8.210 nan 0.000 0.401 381 R N 2.088 122.618 120.500 0.050 0.000 2.153 381 R HA 0.030 4.368 4.340 -0.003 0.000 0.218 381 R C 1.837 178.149 176.300 0.021 0.000 1.072 381 R CA 1.200 57.321 56.100 0.034 0.000 0.990 381 R CB -0.252 30.066 30.300 0.029 0.000 0.889 381 R HN 0.356 nan 8.270 nan 0.000 0.452 382 E N -0.506 119.703 120.200 0.015 0.000 2.478 382 E HA 0.033 4.381 4.350 -0.003 0.000 0.198 382 E C 0.158 176.767 176.600 0.014 0.000 1.046 382 E CA 0.555 56.960 56.400 0.009 0.000 0.870 382 E CB 0.307 30.008 29.700 0.001 0.000 0.818 382 E HN 0.102 nan 8.360 nan 0.000 0.527 383 S N 0.265 115.978 115.700 0.023 0.000 2.843 383 S HA 0.305 4.774 4.470 -0.003 0.000 0.249 383 S C 0.655 175.273 174.600 0.030 0.000 1.047 383 S CA -0.124 58.092 58.200 0.027 0.000 1.042 383 S CB 1.098 64.319 63.200 0.035 0.000 0.936 383 S HN 0.285 nan 8.310 nan 0.000 0.531 384 G N 1.519 110.335 108.800 0.025 0.000 2.479 384 G HA2 0.230 4.189 3.960 -0.003 0.000 0.275 384 G HA3 0.230 4.189 3.960 -0.003 0.000 0.275 384 G C 0.247 175.156 174.900 0.016 0.000 1.421 384 G CA -0.255 44.859 45.100 0.023 0.000 1.059 384 G HN 0.361 nan 8.290 nan 0.000 0.535 385 S N -0.463 115.243 115.700 0.010 0.000 2.738 385 S HA 0.186 4.654 4.470 -0.003 0.000 0.227 385 S C 1.751 176.356 174.600 0.008 0.000 1.311 385 S CA -0.628 57.578 58.200 0.010 0.000 1.249 385 S CB -0.916 62.288 63.200 0.006 0.000 1.030 385 S HN 0.416 nan 8.310 nan 0.000 0.512 386 I N 0.259 120.836 120.570 0.012 0.000 2.614 386 I HA -0.093 4.075 4.170 -0.003 0.000 0.258 386 I C 2.338 178.456 176.117 0.001 0.000 1.189 386 I CA 0.842 62.145 61.300 0.005 0.000 1.462 386 I CB -0.280 37.728 38.000 0.012 0.000 1.092 386 I HN 0.494 nan 8.210 nan 0.000 0.442 387 E N 1.370 121.577 120.200 0.012 0.000 2.085 387 E HA -0.300 4.048 4.350 -0.003 0.000 0.194 387 E C 2.182 178.783 176.600 0.001 0.000 0.994 387 E CA 1.671 58.078 56.400 0.012 0.000 0.801 387 E CB 0.112 29.828 29.700 0.027 0.000 0.743 387 E HN 0.479 nan 8.360 nan 0.000 0.453 388 Q N 0.373 120.173 119.800 0.001 0.000 2.062 388 Q HA -0.091 4.247 4.340 -0.003 0.000 0.196 388 Q C 1.811 177.806 176.000 -0.008 0.000 0.967 388 Q CA 1.539 57.340 55.803 -0.003 0.000 0.832 388 Q CB 0.108 28.846 28.738 -0.001 0.000 0.899 388 Q HN 0.303 nan 8.270 nan 0.000 0.442 389 D N 0.686 121.080 120.400 -0.011 0.000 2.149 389 D HA -0.076 4.562 4.640 -0.003 0.000 0.198 389 D C 0.107 176.394 176.300 -0.022 0.000 0.990 389 D CA 1.040 55.031 54.000 -0.016 0.000 0.839 389 D CB -0.247 40.543 40.800 -0.017 0.000 0.948 389 D HN 0.225 nan 8.370 nan 0.000 0.460 390 A N 1.495 124.299 122.820 -0.027 0.000 2.404 390 A HA 0.151 4.469 4.320 -0.003 0.000 0.273 390 A C 0.436 178.000 177.584 -0.033 0.000 1.144 390 A CA -0.428 51.585 52.037 -0.039 0.000 0.806 390 A CB 0.326 19.293 19.000 -0.055 0.000 1.080 390 A HN 0.001 nan 8.150 nan 0.000 0.509 391 D N 1.407 121.789 120.400 -0.030 0.000 2.349 391 D HA 0.147 4.785 4.640 -0.003 0.000 0.215 391 D C 0.206 176.495 176.300 -0.018 0.000 1.016 391 D CA 0.337 54.326 54.000 -0.018 0.000 0.870 391 D CB 0.112 40.908 40.800 -0.007 0.000 0.917 391 D HN 0.423 nan 8.370 nan 0.000 0.524 392 I N 0.081 120.627 120.570 -0.040 0.000 2.611 392 I HA 0.294 4.462 4.170 -0.003 0.000 0.287 392 I C -1.992 174.063 176.117 -0.104 0.000 1.184 392 I CA -0.918 60.354 61.300 -0.046 0.000 1.054 392 I CB 1.764 39.765 38.000 0.001 0.000 1.257 392 I HN -0.325 nan 8.210 nan 0.000 0.435 393 V N 7.064 126.889 119.914 -0.148 0.000 2.409 393 V HA 0.838 4.956 4.120 -0.003 0.000 0.291 393 V C 0.169 176.017 176.094 -0.410 0.000 1.020 393 V CA -0.355 61.773 62.300 -0.286 0.000 0.848 393 V CB 1.396 33.027 31.823 -0.321 0.000 0.990 393 V HN 0.798 nan 8.190 nan 0.000 0.430 394 A N 5.152 127.712 122.820 -0.434 0.000 2.355 394 A HA 0.927 5.246 4.320 -0.003 0.000 0.317 394 A C -1.098 176.189 177.584 -0.495 0.000 1.094 394 A CA -0.416 51.394 52.037 -0.377 0.000 0.764 394 A CB 0.914 19.840 19.000 -0.123 0.000 1.230 394 A HN 0.645 nan 8.150 nan 0.000 0.448 395 F N 1.115 121.029 119.950 -0.059 0.000 2.492 395 F HA 0.566 5.091 4.527 -0.003 0.000 0.327 395 F C 0.020 175.752 175.800 -0.114 0.000 1.079 395 F CA -0.730 57.230 58.000 -0.068 0.000 0.967 395 F CB 1.910 40.888 39.000 -0.038 0.000 1.169 395 F HN 0.295 nan 8.300 nan 0.000 0.472 396 L N 3.402 124.681 121.223 0.094 0.000 2.298 396 L HA 0.360 4.699 4.340 -0.003 0.000 0.284 396 L C -1.384 175.548 176.870 0.103 0.000 1.013 396 L CA -0.852 53.967 54.840 -0.036 0.000 0.824 396 L CB 1.207 43.154 42.059 -0.186 0.000 1.221 396 L HN 0.560 nan 8.230 nan 0.000 0.418 397 Y N 2.963 123.241 120.300 -0.038 0.000 2.364 397 Y HA 0.631 5.180 4.550 -0.003 0.000 0.340 397 Y C 0.010 175.883 175.900 -0.045 0.000 0.975 397 Y CA -0.819 57.267 58.100 -0.023 0.000 1.089 397 Y CB 1.327 39.773 38.460 -0.025 0.000 1.192 397 Y HN 0.542 nan 8.280 nan 0.000 0.454 398 R N 3.300 123.393 120.500 -0.677 0.000 2.278 398 R HA 0.310 4.649 4.340 -0.003 0.000 0.322 398 R C 0.416 176.110 176.300 -1.010 0.000 1.058 398 R CA -0.046 55.612 56.100 -0.735 0.000 0.991 398 R CB -1.122 28.705 30.300 -0.788 0.000 1.140 398 R HN 0.862 nan 8.270 nan 0.000 0.518 399 D N 0.877 120.778 120.400 -0.833 0.000 2.286 399 D HA -0.270 4.368 4.640 -0.003 0.000 0.195 399 D C 0.678 176.794 176.300 -0.306 0.000 1.012 399 D CA 2.359 56.092 54.000 -0.446 0.000 0.901 399 D CB 0.365 41.069 40.800 -0.160 0.000 0.903 399 D HN 0.819 nan 8.370 nan 0.000 0.451 400 D N -1.671 118.509 120.400 -0.366 0.000 2.623 400 D HA -0.011 4.628 4.640 -0.003 0.000 0.252 400 D C -0.062 176.124 176.300 -0.191 0.000 1.294 400 D CA -0.550 53.311 54.000 -0.232 0.000 0.824 400 D CB -0.547 40.140 40.800 -0.189 0.000 1.070 400 D HN 0.247 nan 8.370 nan 0.000 0.487 410 N N 3.895 122.576 118.700 -0.032 0.000 2.575 410 N HA 0.096 4.834 4.740 -0.003 0.000 0.275 410 N C -0.004 175.513 175.510 0.011 0.000 1.202 410 N CA -0.229 52.812 53.050 -0.015 0.000 0.945 410 N CB 0.505 38.996 38.487 0.008 0.000 1.247 410 N HN 0.467 nan 8.380 nan 0.000 0.510 411 I N 0.377 120.931 120.570 -0.028 0.000 2.577 411 I HA 0.381 4.549 4.170 -0.003 0.000 0.305 411 I C -0.681 175.413 176.117 -0.039 0.000 0.986 411 I CA -0.925 60.375 61.300 0.000 0.000 1.189 411 I CB 1.548 39.544 38.000 -0.007 0.000 1.355 411 I HN 0.008 nan 8.210 nan 0.000 0.476 412 I N 5.752 126.340 120.570 0.029 0.000 2.647 412 I HA 0.376 4.544 4.170 -0.003 0.000 0.295 412 I C -0.911 175.203 176.117 -0.004 0.000 1.078 412 I CA -0.481 60.818 61.300 -0.001 0.000 1.048 412 I CB 2.149 40.236 38.000 0.145 0.000 1.239 412 I HN 0.641 nan 8.210 nan 0.000 0.421 413 E N 6.790 126.977 120.200 -0.021 0.000 2.191 413 E HA 0.476 4.825 4.350 -0.003 0.000 0.278 413 E C -0.910 175.671 176.600 -0.033 0.000 0.972 413 E CA -0.596 55.812 56.400 0.015 0.000 0.804 413 E CB 2.368 32.134 29.700 0.110 0.000 1.110 413 E HN 0.378 nan 8.360 nan 0.000 0.394 414 I N 4.527 125.058 120.570 -0.066 0.000 2.371 414 I HA 0.264 4.432 4.170 -0.003 0.000 0.282 414 I C -0.351 175.750 176.117 -0.026 0.000 1.031 414 I CA -0.432 60.791 61.300 -0.127 0.000 1.180 414 I CB 0.492 38.370 38.000 -0.203 0.000 1.336 414 I HN 0.337 nan 8.210 nan 0.000 0.467 415 I N 6.889 127.474 120.570 0.025 0.000 2.322 415 I HA 0.243 4.411 4.170 -0.003 0.000 0.292 415 I C 0.205 176.340 176.117 0.030 0.000 1.060 415 I CA -0.178 61.164 61.300 0.070 0.000 1.309 415 I CB 0.536 38.631 38.000 0.158 0.000 1.415 415 I HN 0.438 nan 8.210 nan 0.000 0.492 416 I N 6.372 126.952 120.570 0.016 0.000 2.278 416 I HA 0.149 4.317 4.170 -0.003 0.000 0.296 416 I C 1.346 177.460 176.117 -0.005 0.000 1.121 416 I CA 0.091 61.384 61.300 -0.012 0.000 1.267 416 I CB 1.173 39.188 38.000 0.025 0.000 1.447 416 I HN 0.744 nan 8.210 nan 0.000 0.509 417 A N 6.294 129.086 122.820 -0.047 0.000 2.021 417 A HA 0.038 4.356 4.320 -0.003 0.000 0.216 417 A C 1.059 178.640 177.584 -0.005 0.000 1.163 417 A CA 0.866 52.916 52.037 0.021 0.000 0.676 417 A CB 0.177 19.251 19.000 0.123 0.000 0.818 417 A HN 0.634 nan 8.150 nan 0.000 0.453 418 K N -0.299 120.070 120.400 -0.052 0.000 2.468 418 K HA 0.499 4.817 4.320 -0.003 0.000 0.252 418 K C -1.634 174.954 176.600 -0.020 0.000 0.932 418 K CA -0.493 55.776 56.287 -0.030 0.000 0.794 418 K CB 1.348 33.823 32.500 -0.041 0.000 1.241 418 K HN 0.228 nan 8.250 nan 0.000 0.428 419 Q N 4.132 123.933 119.800 0.001 0.000 2.331 419 Q HA 0.228 4.566 4.340 -0.003 0.000 0.249 419 Q C -0.204 175.805 176.000 0.015 0.000 0.913 419 Q CA -0.478 55.334 55.803 0.016 0.000 0.874 419 Q CB 1.327 30.084 28.738 0.032 0.000 1.384 419 Q HN 0.737 nan 8.270 nan 0.000 0.427 420 R N 1.641 122.150 120.500 0.014 0.000 2.092 420 R HA -0.032 4.307 4.340 -0.003 0.000 0.231 420 R C 0.209 176.518 176.300 0.015 0.000 1.119 420 R CA 1.049 57.156 56.100 0.012 0.000 0.970 420 R CB 0.213 30.518 30.300 0.009 0.000 0.864 420 R HN 0.384 nan 8.270 nan 0.000 0.440 421 N N 0.211 118.923 118.700 0.021 0.000 2.776 421 N HA 0.235 4.973 4.740 -0.003 0.000 0.245 421 N C -1.222 174.302 175.510 0.024 0.000 1.121 421 N CA 0.246 53.309 53.050 0.021 0.000 0.852 421 N CB 1.196 39.696 38.487 0.021 0.000 1.142 421 N HN 0.337 nan 8.380 nan 0.000 0.514 422 G N 2.061 110.874 108.800 0.021 0.000 2.359 422 G HA2 0.044 4.002 3.960 -0.003 0.000 0.314 422 G HA3 0.044 4.002 3.960 -0.003 0.000 0.314 422 G C -3.164 171.749 174.900 0.021 0.000 1.364 422 G CA -0.940 44.173 45.100 0.022 0.000 0.978 422 G HN 0.265 nan 8.290 nan 0.000 0.615 423 P HA 0.539 nan 4.420 nan 0.000 0.275 423 P C -0.580 176.733 177.300 0.021 0.000 1.270 423 P CA -0.302 62.809 63.100 0.019 0.000 0.791 423 P CB 1.118 32.828 31.700 0.018 0.000 1.089 424 V N -0.418 119.508 119.914 0.020 0.000 2.577 424 V HA 0.756 4.874 4.120 -0.003 0.000 0.303 424 V C 0.536 176.643 176.094 0.022 0.000 1.042 424 V CA 0.162 62.475 62.300 0.021 0.000 0.872 424 V CB 1.193 33.028 31.823 0.020 0.000 0.998 424 V HN 1.095 nan 8.190 nan 0.000 0.423 425 G N 3.008 111.823 108.800 0.025 0.000 2.427 425 G HA2 0.496 4.455 3.960 -0.003 0.000 0.306 425 G HA3 0.496 4.455 3.960 -0.003 0.000 0.306 425 G C -1.088 173.829 174.900 0.029 0.000 1.280 425 G CA -0.384 44.732 45.100 0.025 0.000 0.837 425 G HN 0.441 nan 8.290 nan 0.000 0.482 426 T N 0.651 115.221 114.554 0.028 0.000 2.772 426 T HA 0.569 4.918 4.350 -0.003 0.000 0.288 426 T C -0.225 174.491 174.700 0.026 0.000 0.994 426 T CA -0.244 61.873 62.100 0.029 0.000 0.951 426 T CB 1.472 70.360 68.868 0.034 0.000 0.933 426 T HN 0.479 nan 8.240 nan 0.000 0.447 427 V N 4.064 123.991 119.914 0.022 0.000 2.481 427 V HA 0.405 4.523 4.120 -0.003 0.000 0.286 427 V C 0.112 176.212 176.094 0.010 0.000 1.042 427 V CA -0.636 61.678 62.300 0.022 0.000 0.928 427 V CB 1.675 33.517 31.823 0.032 0.000 0.986 427 V HN 0.785 nan 8.190 nan 0.000 0.462 428 Q N 3.719 123.531 119.800 0.019 0.000 2.316 428 Q HA 0.741 5.079 4.340 -0.003 0.000 0.264 428 Q C -1.553 174.462 176.000 0.026 0.000 0.987 428 Q CA -0.467 55.347 55.803 0.019 0.000 0.852 428 Q CB 1.796 30.550 28.738 0.027 0.000 1.287 428 Q HN 0.651 nan 8.270 nan 0.000 0.448 429 L N 1.410 122.653 121.223 0.034 0.000 2.393 429 L HA 0.829 5.167 4.340 -0.003 0.000 0.260 429 L C -0.924 176.032 176.870 0.143 0.000 1.002 429 L CA -1.189 53.694 54.840 0.072 0.000 0.818 429 L CB 2.144 44.209 42.059 0.010 0.000 1.369 429 L HN 0.660 nan 8.230 nan 0.000 0.412 430 A N 1.375 124.283 122.820 0.148 0.000 2.301 430 A HA 0.632 4.950 4.320 -0.003 0.000 0.312 430 A C -1.252 176.417 177.584 0.142 0.000 1.182 430 A CA -0.217 51.895 52.037 0.125 0.000 0.826 430 A CB 0.648 19.689 19.000 0.069 0.000 1.134 430 A HN 0.485 nan 8.150 nan 0.000 0.501 431 F N 2.903 122.791 119.950 -0.105 0.000 2.436 431 F HA 0.676 5.201 4.527 -0.003 0.000 0.340 431 F C -0.529 175.151 175.800 -0.201 0.000 1.113 431 F CA -1.064 56.732 58.000 -0.340 0.000 1.022 431 F CB 1.137 39.839 39.000 -0.496 0.000 1.128 431 F HN 0.426 nan 8.300 nan 0.000 0.466 432 I N 7.694 127.668 120.570 -0.993 0.000 2.359 432 I HA 0.247 4.415 4.170 -0.003 0.000 0.284 432 I C 0.735 176.222 176.117 -1.050 0.000 1.018 432 I CA -0.562 60.323 61.300 -0.692 0.000 1.173 432 I CB 1.581 39.437 38.000 -0.241 0.000 1.326 432 I HN 0.695 nan 8.210 nan 0.000 0.462 433 K N 3.513 123.490 120.400 -0.704 0.000 2.103 433 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 433 K C 1.282 177.695 176.600 -0.312 0.000 1.048 433 K CA 1.536 57.598 56.287 -0.375 0.000 0.930 433 K CB 0.083 32.562 32.500 -0.035 0.000 0.716 433 K HN 0.537 nan 8.250 nan 0.000 0.444 434 E N -0.190 119.767 120.200 -0.405 0.000 2.153 434 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 434 E C 1.079 177.345 176.600 -0.557 0.000 0.988 434 E CA 1.334 57.423 56.400 -0.519 0.000 0.811 434 E CB -0.082 29.166 29.700 -0.753 0.000 0.746 434 E HN 0.487 nan 8.360 nan 0.000 0.466 435 Y N -1.317 118.876 120.300 -0.178 0.000 2.445 435 Y HA 0.259 4.807 4.550 -0.003 0.000 0.247 435 Y C 0.372 176.191 175.900 -0.134 0.000 1.129 435 Y CA -0.319 57.701 58.100 -0.133 0.000 1.251 435 Y CB 0.374 38.762 38.460 -0.121 0.000 1.176 435 Y HN -0.125 nan 8.280 nan 0.000 0.522 436 N N 1.479 120.096 118.700 -0.138 0.000 2.756 436 N HA -0.215 4.523 4.740 -0.003 0.000 0.248 436 N C -0.958 174.546 175.510 -0.009 0.000 1.062 436 N CA 0.527 53.539 53.050 -0.063 0.000 0.696 436 N CB -0.677 37.888 38.487 0.129 0.000 0.946 436 N HN 0.340 nan 8.380 nan 0.000 0.548 437 K N 0.056 120.297 120.400 -0.265 0.000 2.328 437 K HA 0.484 4.803 4.320 -0.003 0.000 0.246 437 K C -0.810 175.687 176.600 -0.172 0.000 0.955 437 K CA -0.632 55.630 56.287 -0.043 0.000 0.817 437 K CB 0.950 33.468 32.500 0.030 0.000 1.208 437 K HN 0.014 nan 8.250 nan 0.000 0.432 438 F N 1.378 121.500 119.950 0.287 0.000 2.444 438 F HA 0.360 4.885 4.527 -0.003 0.000 0.342 438 F C 0.020 175.980 175.800 0.267 0.000 1.121 438 F CA -0.754 57.390 58.000 0.240 0.000 0.997 438 F CB 1.555 40.629 39.000 0.123 0.000 1.130 438 F HN 0.014 nan 8.300 nan 0.000 0.454 439 V N 2.631 122.729 119.914 0.307 0.000 3.019 439 V HA 0.409 4.527 4.120 -0.003 0.000 0.317 439 V C 0.038 176.275 176.094 0.239 0.000 1.094 439 V CA -1.164 61.305 62.300 0.282 0.000 1.000 439 V CB 1.870 33.782 31.823 0.148 0.000 1.060 439 V HN 0.621 nan 8.190 nan 0.000 0.443 440 N N 0.444 119.289 118.700 0.241 0.000 2.267 440 N HA 0.477 5.215 4.740 -0.003 0.000 0.266 440 N C -0.475 175.103 175.510 0.114 0.000 1.295 440 N CA -0.089 53.072 53.050 0.185 0.000 0.914 440 N CB 0.203 38.789 38.487 0.166 0.000 1.083 440 N HN 0.510 nan 8.380 nan 0.000 0.507 441 L N 0.000 121.276 121.223 0.089 0.000 2.949 441 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 441 L CA 0.000 54.878 54.840 0.063 0.000 0.813 441 L CB 0.000 42.093 42.059 0.056 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502