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 1xr7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQIQISKHVK DVGLPSIHTP TKTKLQPSVF YDIFPGSKEP AVLTEKDPRL DATA SEQUENCE KVDFDSALFS KYKGNTECSL NEHIQVAVAH YSAQLATLDI DPQPIAMEDS DATA SEQUENCE VFGMDGLEAL DLNTSAGYPY VTLGIKKKDL INNKTKDISK LKLALDKYGV DATA SEQUENCE DLPMITFLKD ELRKKDKIAA GKTRVIEASS INDTILFRTV YGNLFSKFHL DATA SEQUENCE NPGVVTGCAV GCDPETFWSK IPLMLDGDCI MAFDYTNYDG SIHPIWFKAL DATA SEQUENCE GMVLDNLSFN PTLINRLCNS KHIFKSTYYE VEGGVPSGCS GTSIFNSMIN DATA SEQUENCE NIIIRTLVLD AYKHIDLDKL KIIAYGDDVI FSYKYKLDME AIAKEGQKYG DATA SEQUENCE LTITPADKSS EFKELDYGNV TFLKRGFRQD DKYKFLIHPT FPVEEIYESI DATA SEQUENCE RWTKKPSQMQ EHVLSLCHLM WHNGPEIYKD FETKIRSVSA GRALYIPPYE DATA SEQUENCE LLRHEWYEKF 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.183 45.100 0.138 0.000 0.502 2 Q N -0.079 119.771 119.800 0.084 0.000 2.312 2 Q HA 0.624 4.966 4.340 0.002 0.000 0.263 2 Q C -0.506 175.478 176.000 -0.026 0.000 0.995 2 Q CA -0.840 54.985 55.803 0.037 0.000 0.853 2 Q CB 1.583 30.321 28.738 0.000 0.000 1.300 2 Q HN 0.476 nan 8.270 nan 0.000 0.448 3 I N 4.570 125.083 120.570 -0.094 0.000 2.421 3 I HA -0.066 4.106 4.170 0.002 0.000 0.291 3 I C 1.122 177.162 176.117 -0.129 0.000 1.089 3 I CA 0.292 61.479 61.300 -0.188 0.000 1.354 3 I CB 0.990 38.782 38.000 -0.347 0.000 1.413 3 I HN 0.763 nan 8.210 nan 0.000 0.513 4 Q N 6.304 126.042 119.800 -0.104 0.000 2.204 4 Q HA 0.267 4.608 4.340 0.002 0.000 0.198 4 Q C 0.269 176.224 176.000 -0.074 0.000 0.946 4 Q CA 0.731 56.488 55.803 -0.077 0.000 0.859 4 Q CB 0.654 29.356 28.738 -0.061 0.000 0.946 4 Q HN 0.533 nan 8.270 nan 0.000 0.474 5 I N 0.395 120.915 120.570 -0.084 0.000 2.619 5 I HA 0.371 4.542 4.170 0.002 0.000 0.292 5 I C -1.369 174.700 176.117 -0.081 0.000 1.100 5 I CA -0.823 60.443 61.300 -0.057 0.000 1.043 5 I CB 2.738 40.736 38.000 -0.003 0.000 1.239 5 I HN -0.056 nan 8.210 nan 0.000 0.420 6 S N 5.651 121.304 115.700 -0.077 0.000 2.677 6 S HA 0.623 5.095 4.470 0.002 0.000 0.283 6 S C -1.329 173.226 174.600 -0.076 0.000 1.159 6 S CA -0.673 57.465 58.200 -0.102 0.000 1.001 6 S CB 0.756 63.819 63.200 -0.228 0.000 1.032 6 S HN 0.395 nan 8.310 nan 0.000 0.487 7 K N 2.730 123.124 120.400 -0.011 0.000 2.469 7 K HA 0.346 4.667 4.320 0.002 0.000 0.254 7 K C -1.166 175.415 176.600 -0.030 0.000 0.939 7 K CA -0.743 55.533 56.287 -0.017 0.000 0.812 7 K CB 1.162 33.723 32.500 0.102 0.000 1.301 7 K HN 0.783 nan 8.250 nan 0.000 0.433 8 H N 0.321 119.428 119.070 0.061 0.000 2.848 8 H HA 0.022 4.580 4.556 0.002 0.000 0.341 8 H C 1.442 176.798 175.328 0.047 0.000 1.060 8 H CA -0.071 56.008 56.048 0.051 0.000 1.444 8 H CB 1.103 30.883 29.762 0.029 0.000 1.446 8 H HN 0.220 nan 8.280 nan 0.000 0.583 9 V N 3.089 123.108 119.914 0.174 0.000 2.490 9 V HA -0.215 3.907 4.120 0.002 0.000 0.250 9 V C 1.653 177.779 176.094 0.054 0.000 1.061 9 V CA 1.646 64.004 62.300 0.096 0.000 1.064 9 V CB -0.220 31.649 31.823 0.077 0.000 0.670 9 V HN 0.684 nan 8.190 nan 0.000 0.461 10 K N -0.301 120.138 120.400 0.064 0.000 2.365 10 K HA -0.046 4.275 4.320 0.002 0.000 0.199 10 K C 1.402 178.018 176.600 0.027 0.000 1.045 10 K CA 0.803 57.109 56.287 0.032 0.000 0.962 10 K CB -0.447 32.062 32.500 0.016 0.000 0.759 10 K HN 0.464 nan 8.250 nan 0.000 0.469 11 D N 0.397 120.827 120.400 0.051 0.000 2.349 11 D HA -0.042 4.599 4.640 0.002 0.000 0.215 11 D C 0.901 177.199 176.300 -0.003 0.000 1.016 11 D CA 0.452 54.473 54.000 0.035 0.000 0.870 11 D CB 0.487 41.331 40.800 0.074 0.000 0.917 11 D HN 0.079 nan 8.370 nan 0.000 0.524 12 V N -3.930 115.965 119.914 -0.032 0.000 2.841 12 V HA 0.571 4.692 4.120 0.002 0.000 0.363 12 V C 0.989 177.020 176.094 -0.105 0.000 1.330 12 V CA -0.193 62.048 62.300 -0.097 0.000 1.207 12 V CB 0.270 31.976 31.823 -0.194 0.000 1.318 12 V HN 0.054 nan 8.190 nan 0.000 0.603 13 G N 1.226 109.995 108.800 -0.052 0.000 2.225 13 G HA2 -0.248 3.713 3.960 0.002 0.000 0.267 13 G HA3 -0.248 3.713 3.960 0.002 0.000 0.267 13 G C -0.231 174.657 174.900 -0.020 0.000 1.024 13 G CA 1.053 46.134 45.100 -0.032 0.000 0.784 13 G HN 0.678 nan 8.290 nan 0.000 0.507 14 L N 0.465 121.674 121.223 -0.024 0.000 2.333 14 L HA 0.657 4.998 4.340 0.002 0.000 0.269 14 L C -1.723 175.167 176.870 0.033 0.000 1.010 14 L CA -2.507 52.338 54.840 0.009 0.000 0.818 14 L CB 2.411 44.439 42.059 -0.052 0.000 1.306 14 L HN -0.034 nan 8.230 nan 0.000 0.430 15 P HA 0.229 nan 4.420 nan 0.000 0.281 15 P C -0.826 176.474 177.300 0.000 0.000 1.281 15 P CA -0.559 62.563 63.100 0.036 0.000 0.811 15 P CB 1.170 32.899 31.700 0.049 0.000 1.154 16 S N 0.043 115.714 115.700 -0.048 0.000 2.564 16 S HA 0.303 4.775 4.470 0.002 0.000 0.278 16 S C 0.344 174.766 174.600 -0.296 0.000 1.333 16 S CA -0.237 57.856 58.200 -0.179 0.000 1.048 16 S CB -0.263 62.801 63.200 -0.227 0.000 0.900 16 S HN 0.194 nan 8.310 nan 0.000 0.505 17 I N 3.992 124.350 120.570 -0.353 0.000 2.378 17 I HA 0.288 4.460 4.170 0.002 0.000 0.291 17 I C -0.059 175.774 176.117 -0.473 0.000 0.992 17 I CA -0.443 60.675 61.300 -0.305 0.000 1.154 17 I CB 1.018 38.923 38.000 -0.159 0.000 1.315 17 I HN 0.546 nan 8.210 nan 0.000 0.448 18 H N 4.267 123.292 119.070 -0.075 0.000 2.504 18 H HA 0.421 4.978 4.556 0.002 0.000 0.322 18 H C -0.346 174.928 175.328 -0.089 0.000 1.055 18 H CA -0.201 55.801 56.048 -0.076 0.000 1.231 18 H CB 1.774 31.516 29.762 -0.033 0.000 1.417 18 H HN 0.439 nan 8.280 nan 0.000 0.472 19 T N 5.295 119.839 114.554 -0.016 0.000 2.829 19 T HA 0.261 4.612 4.350 0.002 0.000 0.280 19 T C -2.141 172.608 174.700 0.082 0.000 0.999 19 T CA -1.395 60.674 62.100 -0.052 0.000 0.983 19 T CB 1.335 70.071 68.868 -0.219 0.000 0.968 19 T HN 0.392 nan 8.240 nan 0.000 0.446 20 P HA 0.057 nan 4.420 nan 0.000 0.259 20 P C 0.305 177.678 177.300 0.122 0.000 1.163 20 P CA 0.352 63.536 63.100 0.139 0.000 0.760 20 P CB 0.428 32.231 31.700 0.171 0.000 0.762 21 T N 1.144 115.752 114.554 0.090 0.000 2.990 21 T HA 0.081 4.432 4.350 0.002 0.000 0.250 21 T C 0.557 175.293 174.700 0.059 0.000 1.041 21 T CA 0.622 62.768 62.100 0.078 0.000 1.010 21 T CB 0.199 69.102 68.868 0.058 0.000 1.003 21 T HN 0.197 nan 8.240 nan 0.000 0.499 22 K N 2.627 123.061 120.400 0.057 0.000 2.156 22 K HA 0.459 4.780 4.320 0.002 0.000 0.254 22 K C -0.039 176.591 176.600 0.051 0.000 0.950 22 K CA -0.467 55.847 56.287 0.045 0.000 0.849 22 K CB 1.266 33.789 32.500 0.039 0.000 1.100 22 K HN 0.123 nan 8.250 nan 0.000 0.434 23 T N -0.103 114.476 114.554 0.042 0.000 2.907 23 T HA 0.209 4.560 4.350 0.002 0.000 0.298 23 T C 0.652 175.383 174.700 0.052 0.000 1.017 23 T CA -0.557 61.568 62.100 0.041 0.000 1.118 23 T CB 0.748 69.630 68.868 0.024 0.000 0.948 23 T HN 0.343 nan 8.240 nan 0.000 0.531 24 K N 0.885 121.315 120.400 0.050 0.000 2.418 24 K HA 0.119 4.440 4.320 0.002 0.000 0.195 24 K C 0.446 177.094 176.600 0.081 0.000 1.035 24 K CA -0.107 56.214 56.287 0.055 0.000 1.003 24 K CB -0.263 32.262 32.500 0.042 0.000 0.793 24 K HN 0.411 nan 8.250 nan 0.000 0.494 25 L N 1.836 123.112 121.223 0.088 0.000 2.455 25 L HA 0.073 4.414 4.340 0.002 0.000 0.272 25 L C -0.110 176.950 176.870 0.316 0.000 1.174 25 L CA 0.697 55.639 54.840 0.169 0.000 0.869 25 L CB 0.216 42.292 42.059 0.028 0.000 1.130 25 L HN 0.115 nan 8.230 nan 0.000 0.474 26 Q N 4.916 124.969 119.800 0.422 0.000 2.340 26 Q HA 0.507 4.849 4.340 0.002 0.000 0.276 26 Q C -2.584 173.507 176.000 0.151 0.000 1.048 26 Q CA -1.689 54.287 55.803 0.289 0.000 0.832 26 Q CB 2.569 31.376 28.738 0.116 0.000 1.373 26 Q HN 0.273 nan 8.270 nan 0.000 0.409 27 P HA -0.032 nan 4.420 nan 0.000 0.261 27 P C -0.947 176.216 177.300 -0.228 0.000 1.173 27 P CA 0.362 63.101 63.100 -0.602 0.000 0.760 27 P CB 0.640 31.791 31.700 -0.914 0.000 0.783 28 S N 1.538 117.180 115.700 -0.098 0.000 2.713 28 S HA 0.210 4.681 4.470 0.002 0.000 0.277 28 S C 1.366 175.915 174.600 -0.084 0.000 1.168 28 S CA -0.185 58.008 58.200 -0.011 0.000 0.994 28 S CB 0.339 63.632 63.200 0.156 0.000 1.054 28 S HN 0.292 nan 8.310 nan 0.000 0.555 29 V N -2.098 117.677 119.914 -0.231 0.000 3.078 29 V HA 0.116 4.237 4.120 0.002 0.000 0.265 29 V C 1.042 176.893 176.094 -0.405 0.000 1.122 29 V CA 1.116 63.183 62.300 -0.389 0.000 1.141 29 V CB -1.510 29.968 31.823 -0.575 0.000 0.735 29 V HN 0.723 nan 8.190 nan 0.000 0.498 30 F N -1.239 118.770 119.950 0.097 0.000 2.641 30 F HA 0.358 4.887 4.527 0.003 0.000 0.302 30 F C 1.805 177.712 175.800 0.179 0.000 1.098 30 F CA -0.843 57.255 58.000 0.163 0.000 1.318 30 F CB -0.769 38.384 39.000 0.255 0.000 1.035 30 F HN 0.113 nan 8.300 nan 0.000 0.551 31 Y N 1.445 121.788 120.300 0.073 0.000 2.165 31 Y HA -0.233 4.318 4.550 0.002 0.000 0.286 31 Y C 1.749 177.651 175.900 0.004 0.000 1.155 31 Y CA 1.887 59.967 58.100 -0.034 0.000 1.164 31 Y CB -0.095 38.235 38.460 -0.217 0.000 0.978 31 Y HN -0.012 nan 8.280 nan 0.000 0.513 32 D N -0.183 120.302 120.400 0.142 0.000 2.350 32 D HA 0.019 4.661 4.640 0.002 0.000 0.213 32 D C 1.816 178.095 176.300 -0.035 0.000 1.031 32 D CA 1.110 55.137 54.000 0.046 0.000 0.861 32 D CB 0.118 40.967 40.800 0.082 0.000 0.926 32 D HN 0.678 nan 8.370 nan 0.000 0.520 33 I N -3.762 116.790 120.570 -0.030 0.000 3.645 33 I HA 0.206 4.377 4.170 0.002 0.000 0.300 33 I C -0.082 175.773 176.117 -0.435 0.000 1.260 33 I CA 0.051 61.228 61.300 -0.205 0.000 1.365 33 I CB 0.163 38.036 38.000 -0.212 0.000 1.077 33 I HN -0.349 nan 8.210 nan 0.000 0.439 34 F N 3.064 122.933 119.950 -0.134 0.000 2.522 34 F HA 0.642 5.171 4.527 0.003 0.000 0.324 34 F C -2.310 173.377 175.800 -0.187 0.000 1.077 34 F CA -2.686 55.175 58.000 -0.233 0.000 0.944 34 F CB 1.190 40.069 39.000 -0.203 0.000 1.175 34 F HN -0.198 nan 8.300 nan 0.000 0.468 35 P HA 0.532 nan 4.420 nan 0.000 0.277 35 P C -0.579 176.780 177.300 0.098 0.000 1.240 35 P CA -0.196 62.920 63.100 0.027 0.000 0.798 35 P CB 1.656 33.381 31.700 0.043 0.000 0.979 36 G N -0.607 108.228 108.800 0.059 0.000 2.338 36 G HA2 0.377 4.339 3.960 0.002 0.000 0.295 36 G HA3 0.377 4.339 3.960 0.002 0.000 0.295 36 G C -0.479 174.470 174.900 0.083 0.000 1.461 36 G CA -0.070 45.090 45.100 0.100 0.000 0.817 36 G HN 0.532 nan 8.290 nan 0.000 0.556 37 S N -1.196 114.573 115.700 0.114 0.000 2.960 37 S HA 0.326 4.798 4.470 0.002 0.000 0.256 37 S C 0.276 174.961 174.600 0.140 0.000 1.017 37 S CA -0.219 58.053 58.200 0.121 0.000 1.144 37 S CB 0.202 63.452 63.200 0.083 0.000 1.109 37 S HN 0.542 nan 8.310 nan 0.000 0.638 38 K N 1.518 122.010 120.400 0.153 0.000 2.237 38 K HA 0.431 4.752 4.320 0.002 0.000 0.270 38 K C -0.214 176.419 176.600 0.056 0.000 1.015 38 K CA 0.123 56.455 56.287 0.074 0.000 0.949 38 K CB 0.630 33.142 32.500 0.020 0.000 0.976 38 K HN 0.447 nan 8.250 nan 0.000 0.472 39 E N 1.878 122.021 120.200 -0.096 0.000 2.369 39 E HA 0.292 4.644 4.350 0.002 0.000 0.270 39 E C -2.647 173.719 176.600 -0.389 0.000 0.909 39 E CA -2.457 53.796 56.400 -0.245 0.000 0.775 39 E CB 1.804 31.499 29.700 -0.009 0.000 1.270 39 E HN 0.258 nan 8.360 nan 0.000 0.445 40 P HA -0.035 nan 4.420 nan 0.000 0.265 40 P C -0.912 176.293 177.300 -0.159 0.000 1.193 40 P CA 0.232 63.133 63.100 -0.332 0.000 0.765 40 P CB 0.384 31.922 31.700 -0.270 0.000 0.823 41 A N 3.743 126.500 122.820 -0.105 0.000 2.520 41 A HA 0.233 4.555 4.320 0.002 0.000 0.235 41 A C 0.467 178.034 177.584 -0.028 0.000 1.065 41 A CA -0.328 51.686 52.037 -0.039 0.000 0.764 41 A CB -0.395 18.606 19.000 0.002 0.000 1.002 41 A HN 0.531 nan 8.150 nan 0.000 0.502 42 V N 0.943 120.836 119.914 -0.035 0.000 2.599 42 V HA 0.221 4.343 4.120 0.002 0.000 0.300 42 V C 0.559 176.629 176.094 -0.041 0.000 1.034 42 V CA 0.030 62.253 62.300 -0.128 0.000 1.115 42 V CB 0.280 31.915 31.823 -0.313 0.000 0.934 42 V HN 0.694 nan 8.190 nan 0.000 0.485 43 L N 3.539 124.730 121.223 -0.053 0.000 2.766 43 L HA 0.449 4.790 4.340 0.002 0.000 0.242 43 L C 0.817 177.776 176.870 0.148 0.000 1.136 43 L CA 1.172 56.079 54.840 0.112 0.000 0.933 43 L CB 0.245 42.355 42.059 0.086 0.000 1.241 43 L HN 1.164 nan 8.230 nan 0.000 0.522 44 T N -2.789 111.702 114.554 -0.105 0.000 2.802 44 T HA 0.217 4.569 4.350 0.002 0.000 0.311 44 T C 0.547 175.068 174.700 -0.298 0.000 1.405 44 T CA -0.374 61.713 62.100 -0.022 0.000 1.016 44 T CB 1.074 69.949 68.868 0.012 0.000 1.352 44 T HN 0.138 nan 8.240 nan 0.000 0.498 45 E N 0.654 120.866 120.200 0.019 0.000 2.204 45 E HA -0.046 4.305 4.350 0.002 0.000 0.195 45 E C 1.252 177.815 176.600 -0.063 0.000 0.990 45 E CA 0.911 57.324 56.400 0.022 0.000 0.821 45 E CB 0.100 29.893 29.700 0.154 0.000 0.750 45 E HN 0.482 nan 8.360 nan 0.000 0.477 46 K N 0.966 121.331 120.400 -0.058 0.000 2.404 46 K HA 0.026 4.347 4.320 0.002 0.000 0.194 46 K C 0.230 176.789 176.600 -0.069 0.000 1.023 46 K CA -0.070 56.191 56.287 -0.043 0.000 1.094 46 K CB 0.276 32.767 32.500 -0.016 0.000 0.841 46 K HN 0.022 nan 8.250 nan 0.000 0.523 47 D N 2.273 122.595 120.400 -0.129 0.000 2.434 47 D HA -0.001 4.640 4.640 0.002 0.000 0.252 47 D C -1.766 174.480 176.300 -0.091 0.000 1.185 47 D CA -1.450 52.475 54.000 -0.124 0.000 0.886 47 D CB 1.367 42.044 40.800 -0.204 0.000 1.148 47 D HN -0.042 nan 8.370 nan 0.000 0.483 48 P HA -0.009 nan 4.420 nan 0.000 0.230 48 P C 0.916 178.198 177.300 -0.028 0.000 1.158 48 P CA 0.645 63.726 63.100 -0.032 0.000 0.769 48 P CB 0.270 31.961 31.700 -0.015 0.000 0.807 49 R N -1.057 119.420 120.500 -0.039 0.000 2.200 49 R HA 0.134 4.475 4.340 0.002 0.000 0.208 49 R C 0.921 177.200 176.300 -0.035 0.000 1.033 49 R CA -0.034 56.050 56.100 -0.027 0.000 1.000 49 R CB -0.492 29.794 30.300 -0.023 0.000 0.906 49 R HN 0.239 nan 8.270 nan 0.000 0.462 50 L N 1.605 122.789 121.223 -0.064 0.000 2.483 50 L HA -0.022 4.320 4.340 0.002 0.000 0.276 50 L C 0.827 177.688 176.870 -0.015 0.000 1.213 50 L CA 0.843 55.650 54.840 -0.056 0.000 0.843 50 L CB 0.435 42.433 42.059 -0.101 0.000 1.107 50 L HN 0.047 nan 8.230 nan 0.000 0.487 51 K N 2.561 122.965 120.400 0.007 0.000 3.209 51 K HA 0.427 4.749 4.320 0.002 0.000 0.202 51 K C -1.330 175.289 176.600 0.032 0.000 1.109 51 K CA -0.036 56.262 56.287 0.018 0.000 0.968 51 K CB 1.390 33.900 32.500 0.017 0.000 0.732 51 K HN 0.336 nan 8.250 nan 0.000 0.450 52 V N 0.062 120.003 119.914 0.044 0.000 3.216 52 V HA 0.056 4.177 4.120 0.002 0.000 0.273 52 V C -1.911 174.238 176.094 0.092 0.000 1.664 52 V CA -0.940 61.398 62.300 0.063 0.000 1.021 52 V CB 2.186 34.050 31.823 0.068 0.000 1.250 52 V HN 0.332 nan 8.190 nan 0.000 0.463 53 D N 2.638 123.093 120.400 0.092 0.000 2.401 53 D HA 0.142 4.783 4.640 0.002 0.000 0.254 53 D C 0.574 176.976 176.300 0.170 0.000 1.192 53 D CA 0.290 54.360 54.000 0.116 0.000 0.885 53 D CB 0.656 41.507 40.800 0.086 0.000 1.147 53 D HN 0.420 nan 8.370 nan 0.000 0.478 54 F N 3.386 123.342 119.950 0.010 0.000 2.113 54 F HA -0.082 4.447 4.527 0.002 0.000 0.297 54 F C 1.783 177.560 175.800 -0.038 0.000 1.103 54 F CA 1.255 59.252 58.000 -0.006 0.000 1.248 54 F CB -0.079 38.927 39.000 0.010 0.000 0.999 54 F HN 0.493 nan 8.300 nan 0.000 0.475 55 D N -0.935 119.433 120.400 -0.054 0.000 2.219 55 D HA -0.131 4.510 4.640 0.002 0.000 0.205 55 D C 2.291 178.482 176.300 -0.181 0.000 0.970 55 D CA 1.124 54.994 54.000 -0.217 0.000 0.851 55 D CB 0.246 41.053 40.800 0.012 0.000 0.943 55 D HN 0.251 nan 8.370 nan 0.000 0.488 56 S N -0.018 115.672 115.700 -0.017 0.000 2.371 56 S HA -0.048 4.423 4.470 0.002 0.000 0.224 56 S C 2.029 176.625 174.600 -0.007 0.000 1.029 56 S CA 0.845 59.075 58.200 0.049 0.000 0.978 56 S CB 0.121 63.359 63.200 0.063 0.000 0.833 56 S HN 0.307 nan 8.310 nan 0.000 0.466 57 A N 0.874 123.665 122.820 -0.048 0.000 2.067 57 A HA 0.067 4.388 4.320 0.002 0.000 0.219 57 A C 1.958 179.457 177.584 -0.141 0.000 1.158 57 A CA 0.944 52.951 52.037 -0.050 0.000 0.661 57 A CB -0.485 18.523 19.000 0.014 0.000 0.801 57 A HN 0.477 nan 8.150 nan 0.000 0.452 58 L N -2.458 118.574 121.223 -0.319 0.000 2.162 58 L HA 0.029 4.370 4.340 0.002 0.000 0.205 58 L C 1.591 178.286 176.870 -0.292 0.000 1.086 58 L CA 0.584 55.157 54.840 -0.444 0.000 0.778 58 L CB -0.331 41.228 42.059 -0.832 0.000 0.928 58 L HN 0.293 nan 8.230 nan 0.000 0.446 59 F N -0.283 119.572 119.950 -0.159 0.000 2.816 59 F HA 0.017 4.546 4.527 0.002 0.000 0.302 59 F C 2.244 178.055 175.800 0.018 0.000 1.178 59 F CA 0.168 58.148 58.000 -0.034 0.000 1.421 59 F CB -0.758 38.164 39.000 -0.130 0.000 1.114 59 F HN -0.048 nan 8.300 nan 0.000 0.573 60 S N -0.735 115.019 115.700 0.090 0.000 2.527 60 S HA -0.096 4.376 4.470 0.002 0.000 0.222 60 S C 2.118 176.691 174.600 -0.045 0.000 0.985 60 S CA 0.152 58.372 58.200 0.033 0.000 0.921 60 S CB -0.102 63.100 63.200 0.003 0.000 0.772 60 S HN 0.359 nan 8.310 nan 0.000 0.529 61 K N 0.759 121.058 120.400 -0.169 0.000 2.281 61 K HA -0.123 4.198 4.320 0.002 0.000 0.203 61 K C -0.734 175.584 176.600 -0.469 0.000 1.046 61 K CA 1.017 57.067 56.287 -0.396 0.000 0.938 61 K CB -0.007 32.096 32.500 -0.661 0.000 0.737 61 K HN 0.389 nan 8.250 nan 0.000 0.458 62 Y N 0.442 120.737 120.300 -0.008 0.000 2.587 62 Y HA 0.284 4.835 4.550 0.002 0.000 0.328 62 Y C -0.073 175.812 175.900 -0.024 0.000 0.980 62 Y CA -0.826 57.261 58.100 -0.021 0.000 1.272 62 Y CB 1.361 39.789 38.460 -0.052 0.000 1.094 62 Y HN -0.277 nan 8.280 nan 0.000 0.503 63 K N 2.741 123.195 120.400 0.089 0.000 3.165 63 K HA 0.417 4.739 4.320 0.002 0.000 0.206 63 K C 0.065 176.695 176.600 0.050 0.000 1.123 63 K CA -0.021 56.300 56.287 0.057 0.000 0.978 63 K CB 0.991 33.513 32.500 0.036 0.000 0.749 63 K HN 0.893 nan 8.250 nan 0.000 0.454 64 G N 1.423 110.257 108.800 0.056 0.000 2.699 64 G HA2 -0.196 3.765 3.960 0.002 0.000 0.686 64 G HA3 -0.196 3.765 3.960 0.002 0.000 0.686 64 G C -1.083 173.854 174.900 0.061 0.000 1.301 64 G CA -1.002 44.126 45.100 0.045 0.000 0.816 64 G HN 0.210 nan 8.290 nan 0.000 0.595 65 N N 0.086 118.822 118.700 0.059 0.000 2.362 65 N HA 0.614 5.356 4.740 0.002 0.000 0.298 65 N C 0.278 175.879 175.510 0.152 0.000 1.048 65 N CA -0.272 52.840 53.050 0.104 0.000 0.858 65 N CB 1.658 40.149 38.487 0.006 0.000 1.218 65 N HN 0.673 nan 8.380 nan 0.000 0.488 66 T N 0.789 115.471 114.554 0.213 0.000 2.918 66 T HA -0.002 4.350 4.350 0.002 0.000 0.302 66 T C 0.608 175.396 174.700 0.147 0.000 1.045 66 T CA 0.014 62.199 62.100 0.141 0.000 1.114 66 T CB 0.528 69.458 68.868 0.102 0.000 0.965 66 T HN 0.366 nan 8.240 nan 0.000 0.540 67 E N 1.963 122.198 120.200 0.058 0.000 2.104 67 E HA 0.333 4.685 4.350 0.002 0.000 0.278 67 E C -0.373 176.185 176.600 -0.070 0.000 1.127 67 E CA -0.614 55.805 56.400 0.032 0.000 0.897 67 E CB -0.703 29.005 29.700 0.012 0.000 1.043 67 E HN 0.771 nan 8.360 nan 0.000 0.410 68 C N 1.454 120.658 119.300 -0.160 0.000 3.318 68 C HA 0.927 5.389 4.460 0.002 0.000 0.322 68 C C -0.635 174.218 174.990 -0.229 0.000 1.398 68 C CA -0.835 58.037 59.018 -0.243 0.000 1.339 68 C CB 1.356 28.911 27.740 -0.307 0.000 1.668 68 C HN 0.606 nan 8.230 nan 0.000 0.462 69 S N 0.441 116.042 115.700 -0.166 0.000 2.618 69 S HA 0.722 5.193 4.470 0.002 0.000 0.277 69 S C -1.055 173.474 174.600 -0.118 0.000 1.138 69 S CA -0.560 57.571 58.200 -0.115 0.000 0.844 69 S CB 1.092 64.252 63.200 -0.068 0.000 1.127 69 S HN 0.833 nan 8.310 nan 0.000 0.474 70 L N 3.320 124.478 121.223 -0.108 0.000 2.543 70 L HA 0.210 4.552 4.340 0.002 0.000 0.285 70 L C 0.449 177.282 176.870 -0.061 0.000 1.236 70 L CA 0.839 55.619 54.840 -0.101 0.000 0.871 70 L CB -0.831 41.190 42.059 -0.065 0.000 1.121 70 L HN 0.947 nan 8.230 nan 0.000 0.501 71 N N -0.047 118.626 118.700 -0.045 0.000 2.761 71 N HA 0.221 4.963 4.740 0.002 0.000 0.283 71 N C 0.331 175.824 175.510 -0.029 0.000 1.377 71 N CA -0.743 52.281 53.050 -0.043 0.000 0.791 71 N CB 0.563 39.025 38.487 -0.042 0.000 1.540 71 N HN 0.491 nan 8.380 nan 0.000 0.539 72 E N -0.742 119.417 120.200 -0.069 0.000 2.110 72 E HA -0.228 4.123 4.350 0.002 0.000 0.193 72 E C 0.809 177.460 176.600 0.085 0.000 0.988 72 E CA 1.253 57.641 56.400 -0.021 0.000 0.804 72 E CB -0.202 29.459 29.700 -0.064 0.000 0.745 72 E HN 0.646 nan 8.360 nan 0.000 0.458 73 H N -0.115 118.977 119.070 0.037 0.000 2.353 73 H HA -0.082 4.475 4.556 0.002 0.000 0.300 73 H C 2.296 177.656 175.328 0.054 0.000 1.090 73 H CA 1.188 57.264 56.048 0.047 0.000 1.327 73 H CB 0.071 29.871 29.762 0.064 0.000 1.383 73 H HN 0.201 nan 8.280 nan 0.000 0.508 74 I N 0.612 121.284 120.570 0.170 0.000 2.286 74 I HA -0.274 3.897 4.170 0.002 0.000 0.248 74 I C 2.519 178.701 176.117 0.109 0.000 1.115 74 I CA 1.154 62.520 61.300 0.109 0.000 1.392 74 I CB -0.125 37.858 38.000 -0.028 0.000 1.065 74 I HN 0.251 nan 8.210 nan 0.000 0.418 75 Q N 0.387 120.240 119.800 0.089 0.000 2.119 75 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 75 Q C 2.238 178.304 176.000 0.109 0.000 0.972 75 Q CA 2.015 57.869 55.803 0.085 0.000 0.847 75 Q CB -0.102 28.672 28.738 0.060 0.000 0.903 75 Q HN 0.586 nan 8.270 nan 0.000 0.433 76 V N -2.466 117.521 119.914 0.122 0.000 2.719 76 V HA 0.052 4.173 4.120 0.002 0.000 0.252 76 V C 1.966 178.148 176.094 0.146 0.000 1.065 76 V CA 1.422 63.797 62.300 0.125 0.000 1.086 76 V CB -1.004 30.887 31.823 0.113 0.000 0.700 76 V HN 0.291 nan 8.190 nan 0.000 0.467 77 A N 0.530 123.432 122.820 0.138 0.000 1.902 77 A HA -0.071 4.250 4.320 0.002 0.000 0.217 77 A C 2.387 180.098 177.584 0.212 0.000 1.181 77 A CA 2.167 54.295 52.037 0.151 0.000 0.623 77 A CB -0.889 18.181 19.000 0.117 0.000 0.818 77 A HN 0.456 nan 8.150 nan 0.000 0.443 78 V N -0.248 119.779 119.914 0.189 0.000 2.295 78 V HA -0.253 3.868 4.120 0.002 0.000 0.246 78 V C 3.045 179.255 176.094 0.194 0.000 1.049 78 V CA 2.054 64.474 62.300 0.200 0.000 1.024 78 V CB -1.065 30.849 31.823 0.152 0.000 0.648 78 V HN 0.620 nan 8.190 nan 0.000 0.447 79 A N -0.976 121.944 122.820 0.167 0.000 1.929 79 A HA -0.248 4.074 4.320 0.002 0.000 0.216 79 A C 2.070 179.751 177.584 0.162 0.000 1.176 79 A CA 2.035 54.156 52.037 0.140 0.000 0.628 79 A CB -0.744 18.328 19.000 0.120 0.000 0.816 79 A HN 0.741 nan 8.150 nan 0.000 0.444 80 H N -2.268 116.872 119.070 0.118 0.000 2.299 80 H HA -0.170 4.388 4.556 0.003 0.000 0.302 80 H C 1.895 177.325 175.328 0.171 0.000 1.078 80 H CA 2.221 58.342 56.048 0.120 0.000 1.323 80 H CB -0.414 29.412 29.762 0.106 0.000 1.381 80 H HN 0.456 nan 8.280 nan 0.000 0.498 81 Y N 0.839 121.176 120.300 0.061 0.000 2.224 81 Y HA -0.182 4.371 4.550 0.003 0.000 0.289 81 Y C 2.643 178.547 175.900 0.005 0.000 1.146 81 Y CA 1.650 59.760 58.100 0.016 0.000 1.182 81 Y CB -0.659 37.858 38.460 0.095 0.000 0.983 81 Y HN 0.229 nan 8.280 nan 0.000 0.524 82 S N 0.065 115.776 115.700 0.019 0.000 2.370 82 S HA -0.213 4.258 4.470 0.002 0.000 0.226 82 S C 2.289 176.844 174.600 -0.075 0.000 1.033 82 S CA 1.216 59.385 58.200 -0.052 0.000 1.011 82 S CB -0.777 62.445 63.200 0.037 0.000 0.852 82 S HN 0.601 nan 8.310 nan 0.000 0.457 83 A N 0.891 123.674 122.820 -0.061 0.000 1.969 83 A HA -0.115 4.206 4.320 0.002 0.000 0.218 83 A C 2.070 179.590 177.584 -0.108 0.000 1.169 83 A CA 1.419 53.416 52.037 -0.067 0.000 0.635 83 A CB -0.570 18.401 19.000 -0.048 0.000 0.810 83 A HN 0.546 nan 8.150 nan 0.000 0.445 84 Q N -0.363 119.334 119.800 -0.171 0.000 2.050 84 Q HA -0.093 4.249 4.340 0.002 0.000 0.202 84 Q C 1.865 177.780 176.000 -0.143 0.000 0.980 84 Q CA 1.454 57.163 55.803 -0.157 0.000 0.840 84 Q CB -0.195 28.453 28.738 -0.150 0.000 0.898 84 Q HN 0.679 nan 8.270 nan 0.000 0.424 85 L N -0.052 121.046 121.223 -0.208 0.000 2.291 85 L HA -0.048 4.293 4.340 0.002 0.000 0.214 85 L C 2.424 179.253 176.870 -0.068 0.000 1.120 85 L CA 0.572 55.307 54.840 -0.175 0.000 0.799 85 L CB -0.430 41.485 42.059 -0.240 0.000 0.925 85 L HN 0.252 nan 8.230 nan 0.000 0.446 86 A N -0.368 122.420 122.820 -0.054 0.000 1.972 86 A HA -0.194 4.127 4.320 0.002 0.000 0.219 86 A C 2.327 179.902 177.584 -0.015 0.000 1.169 86 A CA 2.082 54.109 52.037 -0.016 0.000 0.635 86 A CB -0.816 18.176 19.000 -0.014 0.000 0.810 86 A HN 0.330 nan 8.150 nan 0.000 0.446 87 T N 0.475 115.010 114.554 -0.032 0.000 2.760 87 T HA -0.166 4.186 4.350 0.002 0.000 0.269 87 T C 1.548 176.239 174.700 -0.016 0.000 1.047 87 T CA 1.691 63.776 62.100 -0.025 0.000 1.139 87 T CB -0.418 68.428 68.868 -0.036 0.000 0.855 87 T HN 0.443 nan 8.240 nan 0.000 0.471 88 L N 0.413 121.626 121.223 -0.016 0.000 2.418 88 L HA 0.092 4.433 4.340 0.002 0.000 0.218 88 L C 0.941 177.824 176.870 0.022 0.000 1.125 88 L CA 0.219 55.058 54.840 -0.002 0.000 0.835 88 L CB -0.284 41.769 42.059 -0.010 0.000 0.953 88 L HN 0.177 nan 8.230 nan 0.000 0.454 89 D N 1.043 121.458 120.400 0.025 0.000 2.697 89 D HA -0.212 4.430 4.640 0.002 0.000 0.238 89 D C -0.056 176.274 176.300 0.050 0.000 1.152 89 D CA 0.349 54.367 54.000 0.029 0.000 0.666 89 D CB -1.035 39.774 40.800 0.016 0.000 1.037 89 D HN 0.190 nan 8.370 nan 0.000 0.423 90 I N 0.595 121.220 120.570 0.092 0.000 2.648 90 I HA -0.004 4.167 4.170 0.002 0.000 0.284 90 I C 1.150 177.322 176.117 0.092 0.000 1.153 90 I CA 0.014 61.402 61.300 0.147 0.000 1.426 90 I CB 0.383 38.556 38.000 0.287 0.000 1.381 90 I HN 0.093 nan 8.210 nan 0.000 0.571 91 D N 9.310 129.754 120.400 0.074 0.000 2.346 91 D HA 0.080 4.722 4.640 0.002 0.000 0.260 91 D C -1.453 174.772 176.300 -0.125 0.000 1.252 91 D CA -2.086 51.906 54.000 -0.014 0.000 0.895 91 D CB 1.084 41.891 40.800 0.011 0.000 1.097 91 D HN 0.263 nan 8.370 nan 0.000 0.489 92 P HA -0.066 nan 4.420 nan 0.000 0.237 92 P C 0.179 177.148 177.300 -0.551 0.000 1.178 92 P CA 0.248 62.815 63.100 -0.888 0.000 0.766 92 P CB 0.417 31.696 31.700 -0.702 0.000 0.876 93 Q N 1.362 121.010 119.800 -0.253 0.000 2.394 93 Q HA 0.224 4.565 4.340 0.002 0.000 0.248 93 Q C -1.926 174.025 176.000 -0.081 0.000 0.992 93 Q CA -1.798 53.916 55.803 -0.147 0.000 0.888 93 Q CB -0.453 28.232 28.738 -0.088 0.000 1.257 93 Q HN 0.230 nan 8.270 nan 0.000 0.462 94 P HA 0.161 nan 4.420 nan 0.000 0.272 94 P C -0.226 177.069 177.300 -0.009 0.000 1.240 94 P CA -0.142 62.936 63.100 -0.037 0.000 0.791 94 P CB 0.436 32.102 31.700 -0.056 0.000 0.978 95 I N -2.318 118.257 120.570 0.007 0.000 2.676 95 I HA 0.714 4.886 4.170 0.002 0.000 0.309 95 I C 0.073 176.204 176.117 0.023 0.000 0.990 95 I CA -1.544 59.770 61.300 0.025 0.000 1.168 95 I CB 1.594 39.621 38.000 0.045 0.000 1.343 95 I HN 0.243 nan 8.210 nan 0.000 0.482 96 A N 5.305 128.144 122.820 0.031 0.000 2.483 96 A HA 0.165 4.487 4.320 0.002 0.000 0.238 96 A C 1.074 178.682 177.584 0.041 0.000 1.070 96 A CA -0.315 51.743 52.037 0.034 0.000 0.770 96 A CB 0.367 19.393 19.000 0.042 0.000 1.008 96 A HN 1.051 nan 8.150 nan 0.000 0.497 97 M N 0.463 120.084 119.600 0.035 0.000 2.279 97 M HA -0.160 4.321 4.480 0.002 0.000 0.264 97 M C 1.483 177.800 176.300 0.027 0.000 1.062 97 M CA 1.809 57.124 55.300 0.026 0.000 1.099 97 M CB -0.220 32.392 32.600 0.021 0.000 1.394 97 M HN 0.957 nan 8.290 nan 0.000 0.426 98 E N 0.707 120.951 120.200 0.073 0.000 2.077 98 E HA -0.193 4.158 4.350 0.002 0.000 0.193 98 E C 1.511 178.202 176.600 0.152 0.000 0.989 98 E CA 1.540 58.032 56.400 0.153 0.000 0.800 98 E CB -0.227 29.580 29.700 0.178 0.000 0.746 98 E HN 0.512 nan 8.360 nan 0.000 0.452 99 D N -0.528 119.936 120.400 0.107 0.000 2.183 99 D HA -0.030 4.611 4.640 0.002 0.000 0.203 99 D C 1.753 178.098 176.300 0.074 0.000 0.969 99 D CA 0.754 54.816 54.000 0.103 0.000 0.842 99 D CB -0.186 40.666 40.800 0.087 0.000 0.957 99 D HN 0.006 nan 8.370 nan 0.000 0.484 100 S N -0.279 115.447 115.700 0.044 0.000 2.423 100 S HA -0.052 4.419 4.470 0.002 0.000 0.231 100 S C 2.146 176.723 174.600 -0.039 0.000 1.014 100 S CA 0.350 58.569 58.200 0.033 0.000 0.965 100 S CB 0.241 63.464 63.200 0.037 0.000 0.785 100 S HN 0.094 nan 8.310 nan 0.000 0.495 101 V N -0.204 119.617 119.914 -0.156 0.000 2.436 101 V HA 0.126 4.247 4.120 0.002 0.000 0.240 101 V C 1.244 177.070 176.094 -0.447 0.000 1.040 101 V CA 1.223 63.277 62.300 -0.410 0.000 1.052 101 V CB -0.416 30.964 31.823 -0.737 0.000 0.707 101 V HN 0.421 nan 8.190 nan 0.000 0.469 102 F N 0.516 120.487 119.950 0.036 0.000 2.695 102 F HA 0.612 5.140 4.527 0.002 0.000 0.303 102 F C 1.271 177.092 175.800 0.035 0.000 1.091 102 F CA 0.264 58.282 58.000 0.030 0.000 1.300 102 F CB -0.177 38.838 39.000 0.024 0.000 1.071 102 F HN 0.275 nan 8.300 nan 0.000 0.578 103 G N 1.337 110.233 108.800 0.159 0.000 2.710 103 G HA2 0.034 3.996 3.960 0.002 0.000 0.668 103 G HA3 0.034 3.996 3.960 0.002 0.000 0.668 103 G C -0.638 174.337 174.900 0.125 0.000 1.320 103 G CA -0.375 44.802 45.100 0.128 0.000 0.860 103 G HN 0.346 nan 8.290 nan 0.000 0.538 104 M N -2.581 117.084 119.600 0.109 0.000 3.767 104 M HA 0.615 5.097 4.480 0.002 0.000 0.327 104 M C -1.348 175.007 176.300 0.091 0.000 1.529 104 M CA -0.977 54.380 55.300 0.095 0.000 0.871 104 M CB 0.919 33.574 32.600 0.092 0.000 2.008 104 M HN 0.477 nan 8.290 nan 0.000 0.485 105 D N 0.670 121.120 120.400 0.083 0.000 2.401 105 D HA 0.324 4.966 4.640 0.002 0.000 0.254 105 D C 1.021 177.384 176.300 0.107 0.000 1.192 105 D CA 2.312 56.361 54.000 0.082 0.000 0.885 105 D CB 0.868 41.709 40.800 0.069 0.000 1.147 105 D HN 0.923 nan 8.370 nan 0.000 0.478 106 G N 3.029 111.901 108.800 0.119 0.000 2.179 106 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 106 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 106 G C 0.150 175.210 174.900 0.267 0.000 0.977 106 G CA 0.165 45.372 45.100 0.179 0.000 0.641 106 G HN 0.491 nan 8.290 nan 0.000 0.533 107 L N 1.308 122.648 121.223 0.194 0.000 2.388 107 L HA 0.663 5.005 4.340 0.002 0.000 0.267 107 L C 0.251 177.198 176.870 0.128 0.000 0.995 107 L CA -0.866 54.097 54.840 0.205 0.000 0.864 107 L CB 1.261 43.433 42.059 0.187 0.000 1.216 107 L HN 0.288 nan 8.230 nan 0.000 0.430 108 E N 2.720 122.974 120.200 0.090 0.000 2.436 108 E HA 0.351 4.702 4.350 0.002 0.000 0.262 108 E C 0.028 176.663 176.600 0.057 0.000 1.063 108 E CA 0.277 56.704 56.400 0.045 0.000 0.944 108 E CB 0.850 30.546 29.700 -0.006 0.000 0.950 108 E HN 0.773 nan 8.360 nan 0.000 0.444 109 A N 3.339 126.195 122.820 0.059 0.000 2.520 109 A HA 0.064 4.386 4.320 0.002 0.000 0.235 109 A C -0.307 177.291 177.584 0.023 0.000 1.065 109 A CA -0.413 51.662 52.037 0.063 0.000 0.764 109 A CB 0.227 19.290 19.000 0.105 0.000 1.002 109 A HN 0.553 nan 8.150 nan 0.000 0.502 110 L N 1.622 122.839 121.223 -0.010 0.000 2.525 110 L HA 0.038 4.380 4.340 0.002 0.000 0.278 110 L C 0.466 177.324 176.870 -0.020 0.000 1.218 110 L CA 0.429 55.251 54.840 -0.030 0.000 0.878 110 L CB 0.079 42.093 42.059 -0.075 0.000 1.127 110 L HN 0.725 nan 8.230 nan 0.000 0.492 111 D N 3.531 123.918 120.400 -0.022 0.000 2.371 111 D HA 0.020 4.661 4.640 0.002 0.000 0.256 111 D C 0.567 176.853 176.300 -0.024 0.000 1.193 111 D CA -0.116 53.873 54.000 -0.019 0.000 0.881 111 D CB 0.975 41.757 40.800 -0.029 0.000 1.143 111 D HN 0.415 nan 8.370 nan 0.000 0.473 112 L N 4.381 125.597 121.223 -0.011 0.000 2.607 112 L HA 0.134 4.476 4.340 0.002 0.000 0.228 112 L C 1.713 178.576 176.870 -0.011 0.000 1.123 112 L CA 0.275 55.107 54.840 -0.012 0.000 0.890 112 L CB -0.359 41.706 42.059 0.010 0.000 1.103 112 L HN 0.384 nan 8.230 nan 0.000 0.468 113 N N -1.174 117.518 118.700 -0.013 0.000 2.432 113 N HA 0.032 4.773 4.740 0.002 0.000 0.174 113 N C 0.925 176.420 175.510 -0.025 0.000 1.037 113 N CA 0.704 53.747 53.050 -0.012 0.000 0.892 113 N CB 0.139 38.620 38.487 -0.010 0.000 1.049 113 N HN 0.353 nan 8.380 nan 0.000 0.442 114 T N -0.938 113.590 114.554 -0.043 0.000 2.748 114 T HA 0.099 4.451 4.350 0.002 0.000 0.304 114 T C 0.679 175.346 174.700 -0.055 0.000 1.041 114 T CA -0.494 61.561 62.100 -0.076 0.000 1.033 114 T CB 1.036 69.845 68.868 -0.099 0.000 0.995 114 T HN -0.065 nan 8.240 nan 0.000 0.536 115 S N -0.296 115.354 115.700 -0.084 0.000 2.560 115 S HA 0.376 4.847 4.470 0.002 0.000 0.284 115 S C 1.328 175.958 174.600 0.050 0.000 1.327 115 S CA -0.322 57.890 58.200 0.020 0.000 1.055 115 S CB -0.149 63.103 63.200 0.086 0.000 0.868 115 S HN 0.985 nan 8.310 nan 0.000 0.506 116 A N 3.950 126.822 122.820 0.086 0.000 2.238 116 A HA 0.513 4.834 4.320 0.002 0.000 0.208 116 A C 1.355 179.075 177.584 0.226 0.000 1.177 116 A CA 0.659 52.747 52.037 0.086 0.000 0.804 116 A CB -1.470 17.513 19.000 -0.029 0.000 0.823 116 A HN 1.916 nan 8.150 nan 0.000 0.482 117 G N -1.249 107.698 108.800 0.245 0.000 2.698 117 G HA2 -0.246 3.715 3.960 0.002 0.000 0.233 117 G HA3 -0.246 3.715 3.960 0.002 0.000 0.233 117 G C -0.147 174.892 174.900 0.230 0.000 1.352 117 G CA -0.034 45.228 45.100 0.270 0.000 0.879 117 G HN 1.036 nan 8.290 nan 0.000 0.567 118 Y N 2.476 122.805 120.300 0.048 0.000 2.346 118 Y HA 0.477 5.028 4.550 0.002 0.000 0.330 118 Y C -0.865 174.852 175.900 -0.305 0.000 1.178 118 Y CA -0.811 57.229 58.100 -0.100 0.000 1.331 118 Y CB 1.666 40.084 38.460 -0.070 0.000 1.253 118 Y HN 0.295 nan 8.280 nan 0.000 0.529 119 P HA 0.012 nan 4.420 nan 0.000 0.261 119 P C 0.273 177.044 177.300 -0.880 0.000 1.268 119 P CA 0.783 62.931 63.100 -1.587 0.000 0.833 119 P CB 0.023 30.683 31.700 -1.734 0.000 1.231 120 Y N -0.700 119.371 120.300 -0.383 0.000 2.403 120 Y HA -0.087 4.465 4.550 0.003 0.000 0.291 120 Y C 2.454 178.293 175.900 -0.101 0.000 1.143 120 Y CA 0.528 58.501 58.100 -0.213 0.000 1.257 120 Y CB -1.486 36.897 38.460 -0.128 0.000 0.984 120 Y HN -0.147 nan 8.280 nan 0.000 0.550 121 V N 0.172 120.122 119.914 0.059 0.000 2.809 121 V HA -0.177 3.944 4.120 0.002 0.000 0.256 121 V C 2.114 178.234 176.094 0.042 0.000 1.080 121 V CA 2.306 64.661 62.300 0.092 0.000 1.102 121 V CB -0.600 31.309 31.823 0.145 0.000 0.705 121 V HN 0.688 nan 8.190 nan 0.000 0.475 122 T N -3.405 111.129 114.554 -0.033 0.000 3.065 122 T HA 0.083 4.435 4.350 0.002 0.000 0.252 122 T C 1.268 175.952 174.700 -0.026 0.000 1.099 122 T CA 0.256 62.340 62.100 -0.026 0.000 1.063 122 T CB 0.143 68.976 68.868 -0.058 0.000 0.948 122 T HN 0.277 nan 8.240 nan 0.000 0.506 123 L N 1.162 122.360 121.223 -0.041 0.000 2.640 123 L HA 0.529 4.870 4.340 0.002 0.000 0.230 123 L C 1.904 178.796 176.870 0.035 0.000 1.123 123 L CA 0.438 55.272 54.840 -0.011 0.000 0.900 123 L CB -0.546 41.494 42.059 -0.031 0.000 1.146 123 L HN 0.580 nan 8.230 nan 0.000 0.484 124 G N 0.413 109.241 108.800 0.046 0.000 2.153 124 G HA2 -0.300 3.662 3.960 0.002 0.000 0.252 124 G HA3 -0.300 3.662 3.960 0.002 0.000 0.252 124 G C 0.394 175.333 174.900 0.065 0.000 0.994 124 G CA 0.346 45.479 45.100 0.055 0.000 0.698 124 G HN 0.330 nan 8.290 nan 0.000 0.521 125 I N 1.020 121.643 120.570 0.089 0.000 2.336 125 I HA 0.430 4.601 4.170 0.002 0.000 0.292 125 I C 0.706 176.867 176.117 0.073 0.000 0.991 125 I CA -0.750 60.607 61.300 0.095 0.000 1.227 125 I CB 1.354 39.458 38.000 0.174 0.000 1.366 125 I HN 0.289 nan 8.210 nan 0.000 0.466 126 K N 5.768 126.184 120.400 0.026 0.000 2.280 126 K HA 0.533 4.854 4.320 0.002 0.000 0.234 126 K C 0.060 176.629 176.600 -0.053 0.000 1.028 126 K CA -0.922 55.368 56.287 0.005 0.000 0.882 126 K CB 1.704 34.216 32.500 0.020 0.000 1.194 126 K HN 0.348 nan 8.250 nan 0.000 0.458 127 K N 0.525 120.891 120.400 -0.056 0.000 2.097 127 K HA -0.080 4.241 4.320 0.002 0.000 0.206 127 K C 1.523 178.088 176.600 -0.058 0.000 1.049 127 K CA 1.435 57.670 56.287 -0.087 0.000 0.933 127 K CB -0.002 32.459 32.500 -0.064 0.000 0.717 127 K HN 0.448 nan 8.250 nan 0.000 0.442 128 K N 0.712 121.098 120.400 -0.022 0.000 2.439 128 K HA -0.082 4.239 4.320 0.002 0.000 0.197 128 K C 0.958 177.560 176.600 0.003 0.000 1.041 128 K CA 0.757 57.045 56.287 0.001 0.000 0.970 128 K CB 0.135 32.644 32.500 0.014 0.000 0.773 128 K HN 0.188 nan 8.250 nan 0.000 0.479 129 D N 0.615 121.008 120.400 -0.011 0.000 2.194 129 D HA -0.067 4.574 4.640 0.002 0.000 0.204 129 D C 1.687 177.978 176.300 -0.014 0.000 0.964 129 D CA 0.663 54.662 54.000 -0.003 0.000 0.846 129 D CB 0.250 41.053 40.800 0.004 0.000 0.962 129 D HN 0.032 nan 8.370 nan 0.000 0.490 130 L N 0.189 121.379 121.223 -0.054 0.000 2.209 130 L HA 0.192 4.533 4.340 0.002 0.000 0.207 130 L C 0.837 177.691 176.870 -0.027 0.000 1.094 130 L CA 0.726 55.526 54.840 -0.066 0.000 0.790 130 L CB -0.134 41.827 42.059 -0.164 0.000 0.932 130 L HN -0.087 nan 8.230 nan 0.000 0.447 131 I N -0.198 120.363 120.570 -0.016 0.000 2.436 131 I HA 0.233 4.404 4.170 0.002 0.000 0.289 131 I C -0.127 176.042 176.117 0.087 0.000 1.010 131 I CA -0.408 60.910 61.300 0.031 0.000 1.098 131 I CB 1.789 39.769 38.000 -0.032 0.000 1.266 131 I HN -0.061 nan 8.210 nan 0.000 0.434 132 N N 5.586 124.369 118.700 0.139 0.000 2.485 132 N HA 0.170 4.911 4.740 0.002 0.000 0.243 132 N C 0.317 175.923 175.510 0.161 0.000 0.987 132 N CA 0.120 53.240 53.050 0.117 0.000 0.940 132 N CB 0.913 39.446 38.487 0.076 0.000 1.122 132 N HN 0.662 nan 8.380 nan 0.000 0.509 133 N N 2.581 121.370 118.700 0.149 0.000 2.309 133 N HA -0.103 4.639 4.740 0.002 0.000 0.182 133 N C 0.747 176.253 175.510 -0.006 0.000 1.018 133 N CA 0.649 53.778 53.050 0.132 0.000 0.876 133 N CB 0.390 38.957 38.487 0.133 0.000 0.972 133 N HN 0.376 nan 8.380 nan 0.000 0.434 134 K N 0.149 120.551 120.400 0.004 0.000 2.025 134 K HA -0.053 4.269 4.320 0.002 0.000 0.207 134 K C 1.986 178.556 176.600 -0.050 0.000 1.049 134 K CA 1.605 57.879 56.287 -0.022 0.000 0.933 134 K CB -1.051 31.447 32.500 -0.003 0.000 0.714 134 K HN 0.335 nan 8.250 nan 0.000 0.438 135 T N -1.078 113.454 114.554 -0.036 0.000 3.044 135 T HA 0.136 4.488 4.350 0.002 0.000 0.250 135 T C 0.298 174.945 174.700 -0.088 0.000 1.081 135 T CA -0.312 61.761 62.100 -0.045 0.000 1.040 135 T CB 0.051 68.913 68.868 -0.009 0.000 0.962 135 T HN 0.040 nan 8.240 nan 0.000 0.506 136 K N 1.044 121.356 120.400 -0.147 0.000 3.129 136 K HA -0.165 4.156 4.320 0.002 0.000 0.273 136 K C -0.647 175.997 176.600 0.073 0.000 1.123 136 K CA 0.892 57.006 56.287 -0.288 0.000 0.800 136 K CB -2.256 29.908 32.500 -0.561 0.000 1.238 136 K HN 0.633 nan 8.250 nan 0.000 0.492 137 D N 1.112 121.585 120.400 0.122 0.000 2.280 137 D HA 0.324 4.965 4.640 0.002 0.000 0.243 137 D C 1.104 177.501 176.300 0.163 0.000 1.129 137 D CA -0.542 53.532 54.000 0.123 0.000 0.848 137 D CB 0.513 41.355 40.800 0.069 0.000 1.107 137 D HN 0.354 nan 8.370 nan 0.000 0.471 138 I N 1.011 121.668 120.570 0.146 0.000 3.762 138 I HA 0.210 4.382 4.170 0.002 0.000 0.333 138 I C 1.222 177.372 176.117 0.055 0.000 1.566 138 I CA -0.437 60.918 61.300 0.092 0.000 1.129 138 I CB 0.318 38.360 38.000 0.071 0.000 1.218 138 I HN 0.208 nan 8.210 nan 0.000 0.456 139 S N 1.081 116.814 115.700 0.055 0.000 2.368 139 S HA -0.097 4.374 4.470 0.002 0.000 0.225 139 S C 1.897 176.518 174.600 0.036 0.000 1.030 139 S CA 0.691 58.916 58.200 0.041 0.000 0.999 139 S CB -0.307 62.915 63.200 0.038 0.000 0.844 139 S HN 0.462 nan 8.310 nan 0.000 0.459 140 K N 0.766 121.187 120.400 0.035 0.000 2.057 140 K HA 0.019 4.340 4.320 0.002 0.000 0.207 140 K C 2.143 178.761 176.600 0.030 0.000 1.049 140 K CA 1.168 57.474 56.287 0.033 0.000 0.931 140 K CB -0.737 31.780 32.500 0.028 0.000 0.714 140 K HN 0.433 nan 8.250 nan 0.000 0.440 141 L N 1.949 123.178 121.223 0.010 0.000 2.046 141 L HA -0.174 4.168 4.340 0.002 0.000 0.208 141 L C 1.985 178.876 176.870 0.035 0.000 1.077 141 L CA 1.855 56.692 54.840 -0.005 0.000 0.747 141 L CB -0.266 41.771 42.059 -0.036 0.000 0.896 141 L HN 0.002 nan 8.230 nan 0.000 0.432 142 K N -1.071 119.350 120.400 0.035 0.000 2.097 142 K HA -0.132 4.189 4.320 0.002 0.000 0.205 142 K C 1.973 178.602 176.600 0.048 0.000 1.050 142 K CA 1.261 57.572 56.287 0.041 0.000 0.938 142 K CB -0.216 32.304 32.500 0.033 0.000 0.718 142 K HN 0.217 nan 8.250 nan 0.000 0.442 143 L N 0.490 121.741 121.223 0.047 0.000 2.093 143 L HA -0.090 4.251 4.340 0.002 0.000 0.208 143 L C 2.271 179.178 176.870 0.062 0.000 1.085 143 L CA 1.532 56.396 54.840 0.039 0.000 0.755 143 L CB -0.733 41.344 42.059 0.031 0.000 0.904 143 L HN 0.105 nan 8.230 nan 0.000 0.435 144 A N -1.154 121.749 122.820 0.138 0.000 2.015 144 A HA -0.093 4.228 4.320 0.002 0.000 0.219 144 A C 2.282 180.069 177.584 0.339 0.000 1.163 144 A CA 1.158 53.384 52.037 0.315 0.000 0.646 144 A CB -0.575 18.685 19.000 0.433 0.000 0.806 144 A HN 0.378 nan 8.150 nan 0.000 0.448 145 L N -0.836 120.508 121.223 0.202 0.000 2.072 145 L HA -0.128 4.214 4.340 0.002 0.000 0.205 145 L C 2.081 179.017 176.870 0.111 0.000 1.079 145 L CA 1.239 56.181 54.840 0.170 0.000 0.752 145 L CB -0.439 41.687 42.059 0.111 0.000 0.906 145 L HN 0.338 nan 8.230 nan 0.000 0.436 146 D N 0.016 120.451 120.400 0.059 0.000 2.117 146 D HA -0.195 4.446 4.640 0.002 0.000 0.198 146 D C 2.106 178.389 176.300 -0.029 0.000 0.982 146 D CA 1.145 55.154 54.000 0.015 0.000 0.828 146 D CB 0.127 40.927 40.800 -0.000 0.000 0.967 146 D HN 0.210 nan 8.370 nan 0.000 0.464 147 K N -0.195 120.147 120.400 -0.098 0.000 2.025 147 K HA -0.134 4.187 4.320 0.002 0.000 0.207 147 K C 1.788 178.200 176.600 -0.314 0.000 1.049 147 K CA 1.025 57.138 56.287 -0.290 0.000 0.933 147 K CB 0.074 32.246 32.500 -0.546 0.000 0.714 147 K HN 0.163 nan 8.250 nan 0.000 0.438 148 Y N -0.390 119.927 120.300 0.029 0.000 2.497 148 Y HA 0.192 4.744 4.550 0.002 0.000 0.265 148 Y C 1.309 177.232 175.900 0.037 0.000 1.111 148 Y CA 0.402 58.505 58.100 0.006 0.000 1.288 148 Y CB 0.301 38.729 38.460 -0.054 0.000 1.082 148 Y HN 0.329 nan 8.280 nan 0.000 0.536 149 G N 0.607 109.513 108.800 0.176 0.000 2.562 149 G HA2 -0.170 3.791 3.960 0.002 0.000 0.250 149 G HA3 -0.170 3.791 3.960 0.002 0.000 0.250 149 G C -0.300 174.689 174.900 0.148 0.000 1.269 149 G CA -0.058 45.119 45.100 0.128 0.000 0.919 149 G HN 0.660 nan 8.290 nan 0.000 0.574 150 V N -3.925 116.059 119.914 0.117 0.000 3.164 150 V HA 0.854 4.975 4.120 0.002 0.000 0.313 150 V C 0.677 176.836 176.094 0.109 0.000 1.188 150 V CA 0.746 63.120 62.300 0.123 0.000 1.058 150 V CB 1.579 33.464 31.823 0.104 0.000 1.110 150 V HN 2.294 nan 8.190 nan 0.000 0.453 151 D N -0.332 120.139 120.400 0.118 0.000 2.746 151 D HA -0.157 4.485 4.640 0.002 0.000 0.241 151 D C -0.685 175.656 176.300 0.068 0.000 1.140 151 D CA 0.932 54.987 54.000 0.091 0.000 0.707 151 D CB -1.086 39.752 40.800 0.064 0.000 1.034 151 D HN 0.688 nan 8.370 nan 0.000 0.423 152 L N 0.461 121.734 121.223 0.083 0.000 2.352 152 L HA 0.624 4.966 4.340 0.002 0.000 0.269 152 L C -1.461 175.401 176.870 -0.014 0.000 1.034 152 L CA -1.945 52.937 54.840 0.069 0.000 0.806 152 L CB 1.024 43.186 42.059 0.172 0.000 1.244 152 L HN -0.007 nan 8.230 nan 0.000 0.447 153 P HA 0.081 nan 4.420 nan 0.000 0.268 153 P C -0.896 176.333 177.300 -0.119 0.000 1.205 153 P CA 0.049 63.044 63.100 -0.174 0.000 0.771 153 P CB 0.526 32.085 31.700 -0.234 0.000 0.858 154 M N 2.284 121.771 119.600 -0.189 0.000 2.249 154 M HA 0.233 4.715 4.480 0.002 0.000 0.351 154 M C 0.192 176.518 176.300 0.044 0.000 1.180 154 M CA -0.567 54.697 55.300 -0.059 0.000 1.127 154 M CB 0.382 32.908 32.600 -0.122 0.000 1.546 154 M HN 0.169 nan 8.290 nan 0.000 0.461 155 I N 1.980 122.645 120.570 0.158 0.000 2.342 155 I HA 0.125 4.296 4.170 0.002 0.000 0.291 155 I C 0.641 176.919 176.117 0.269 0.000 1.010 155 I CA 0.038 61.442 61.300 0.173 0.000 1.308 155 I CB 1.426 39.523 38.000 0.161 0.000 1.400 155 I HN 0.548 nan 8.210 nan 0.000 0.488 156 T N 6.602 121.308 114.554 0.255 0.000 2.727 156 T HA 0.505 4.856 4.350 0.002 0.000 0.298 156 T C -0.278 174.588 174.700 0.277 0.000 0.942 156 T CA -0.220 62.064 62.100 0.308 0.000 0.997 156 T CB -0.351 68.685 68.868 0.281 0.000 0.917 156 T HN 0.162 nan 8.240 nan 0.000 0.487 157 F N 3.420 123.482 119.950 0.188 0.000 2.380 157 F HA 0.595 5.123 4.527 0.003 0.000 0.321 157 F C 0.242 176.124 175.800 0.136 0.000 1.103 157 F CA -1.251 56.854 58.000 0.175 0.000 1.067 157 F CB 1.015 40.088 39.000 0.121 0.000 1.265 157 F HN 0.273 nan 8.300 nan 0.000 0.517 158 L N 2.090 123.520 121.223 0.345 0.000 2.282 158 L HA 0.292 4.633 4.340 0.002 0.000 0.288 158 L C -0.165 176.820 176.870 0.192 0.000 1.033 158 L CA -0.785 54.187 54.840 0.220 0.000 0.807 158 L CB 1.214 43.417 42.059 0.241 0.000 1.209 158 L HN 0.426 nan 8.230 nan 0.000 0.423 159 K N 2.361 122.833 120.400 0.120 0.000 2.338 159 K HA 0.044 4.366 4.320 0.002 0.000 0.290 159 K C -0.494 176.141 176.600 0.059 0.000 1.069 159 K CA -0.292 56.041 56.287 0.077 0.000 0.941 159 K CB 0.231 32.756 32.500 0.041 0.000 1.023 159 K HN 0.459 nan 8.250 nan 0.000 0.477 160 D N 5.378 125.811 120.400 0.053 0.000 2.374 160 D HA 0.031 4.673 4.640 0.002 0.000 0.240 160 D C -0.854 175.439 176.300 -0.011 0.000 1.229 160 D CA 0.096 54.113 54.000 0.028 0.000 0.895 160 D CB 0.267 41.092 40.800 0.041 0.000 1.046 160 D HN 0.659 nan 8.370 nan 0.000 0.498 161 E N 2.123 122.298 120.200 -0.040 0.000 2.416 161 E HA 0.263 4.614 4.350 0.002 0.000 0.280 161 E C -1.209 175.313 176.600 -0.129 0.000 1.055 161 E CA -1.031 55.326 56.400 -0.071 0.000 0.825 161 E CB 0.343 30.019 29.700 -0.041 0.000 1.312 161 E HN 0.046 nan 8.360 nan 0.000 0.452 162 L N 1.793 122.914 121.223 -0.170 0.000 2.490 162 L HA 0.267 4.609 4.340 0.002 0.000 0.274 162 L C 0.338 177.135 176.870 -0.122 0.000 1.201 162 L CA 0.862 55.567 54.840 -0.225 0.000 0.869 162 L CB -0.198 41.733 42.059 -0.214 0.000 1.123 162 L HN 0.535 nan 8.230 nan 0.000 0.484 163 R N 2.914 123.345 120.500 -0.114 0.000 2.808 163 R HA 0.405 4.746 4.340 0.002 0.000 0.272 163 R C -0.554 175.725 176.300 -0.035 0.000 0.995 163 R CA -1.183 54.883 56.100 -0.056 0.000 0.917 163 R CB 1.748 32.024 30.300 -0.040 0.000 1.217 163 R HN 0.476 nan 8.270 nan 0.000 0.471 164 K N 1.439 121.831 120.400 -0.013 0.000 2.469 164 K HA -0.051 4.270 4.320 0.002 0.000 0.274 164 K C 1.120 177.725 176.600 0.009 0.000 0.983 164 K CA 0.232 56.521 56.287 0.004 0.000 0.974 164 K CB 0.759 33.263 32.500 0.006 0.000 0.913 164 K HN 0.470 nan 8.250 nan 0.000 0.493 165 K N 1.814 122.228 120.400 0.024 0.000 2.103 165 K HA -0.205 4.117 4.320 0.002 0.000 0.207 165 K C 1.301 177.914 176.600 0.022 0.000 1.048 165 K CA 2.189 58.493 56.287 0.029 0.000 0.930 165 K CB 0.033 32.560 32.500 0.044 0.000 0.716 165 K HN 0.656 nan 8.250 nan 0.000 0.444 166 D N 0.127 120.539 120.400 0.020 0.000 2.264 166 D HA -0.158 4.483 4.640 0.002 0.000 0.208 166 D C 0.995 177.305 176.300 0.017 0.000 0.966 166 D CA 1.154 55.164 54.000 0.018 0.000 0.864 166 D CB -0.087 40.723 40.800 0.016 0.000 0.933 166 D HN 0.180 nan 8.370 nan 0.000 0.499 167 K N -0.299 120.110 120.400 0.014 0.000 2.459 167 K HA 0.120 4.442 4.320 0.002 0.000 0.193 167 K C 1.507 178.120 176.600 0.021 0.000 1.030 167 K CA -0.097 56.201 56.287 0.017 0.000 1.026 167 K CB 0.464 32.970 32.500 0.011 0.000 0.809 167 K HN 0.172 nan 8.250 nan 0.000 0.504 168 I N 0.546 121.124 120.570 0.013 0.000 2.296 168 I HA -0.082 4.089 4.170 0.002 0.000 0.242 168 I C 2.319 178.438 176.117 0.003 0.000 1.087 168 I CA 1.014 62.316 61.300 0.003 0.000 1.393 168 I CB -1.094 36.904 38.000 -0.002 0.000 1.093 168 I HN 0.010 nan 8.210 nan 0.000 0.421 169 A N 0.724 123.550 122.820 0.011 0.000 2.014 169 A HA 0.088 4.410 4.320 0.002 0.000 0.218 169 A C 2.254 179.853 177.584 0.025 0.000 1.163 169 A CA 1.373 53.417 52.037 0.011 0.000 0.652 169 A CB -0.499 18.510 19.000 0.015 0.000 0.808 169 A HN 0.383 nan 8.150 nan 0.000 0.449 170 A N -1.363 121.477 122.820 0.035 0.000 2.251 170 A HA 0.420 4.741 4.320 0.002 0.000 0.209 170 A C 1.698 179.331 177.584 0.082 0.000 1.187 170 A CA 1.001 53.066 52.037 0.048 0.000 0.823 170 A CB -1.053 17.969 19.000 0.036 0.000 0.846 170 A HN 1.766 nan 8.150 nan 0.000 0.486 171 G N -0.051 108.812 108.800 0.106 0.000 2.258 171 G HA2 -0.268 3.694 3.960 0.002 0.000 0.274 171 G HA3 -0.268 3.694 3.960 0.002 0.000 0.274 171 G C 0.176 175.206 174.900 0.217 0.000 1.021 171 G CA 0.487 45.730 45.100 0.239 0.000 0.798 171 G HN 0.391 nan 8.290 nan 0.000 0.507 172 K N 1.250 121.713 120.400 0.106 0.000 2.180 172 K HA 0.299 4.621 4.320 0.002 0.000 0.250 172 K C 0.517 177.147 176.600 0.050 0.000 1.135 172 K CA 0.377 56.694 56.287 0.050 0.000 1.037 172 K CB 0.604 33.118 32.500 0.023 0.000 1.624 172 K HN 0.420 nan 8.250 nan 0.000 0.382 173 T N 0.819 115.415 114.554 0.069 0.000 2.829 173 T HA 0.402 4.753 4.350 0.002 0.000 0.280 173 T C 0.025 174.724 174.700 -0.001 0.000 0.999 173 T CA -0.851 61.287 62.100 0.063 0.000 0.983 173 T CB 1.235 70.198 68.868 0.158 0.000 0.968 173 T HN 0.368 nan 8.240 nan 0.000 0.446 174 R N 1.659 122.159 120.500 -0.000 0.000 2.594 174 R HA 0.487 4.828 4.340 0.002 0.000 0.272 174 R C 0.070 176.360 176.300 -0.017 0.000 1.074 174 R CA -0.414 55.674 56.100 -0.020 0.000 1.105 174 R CB 0.841 31.139 30.300 -0.004 0.000 1.008 174 R HN 0.654 nan 8.270 nan 0.000 0.472 175 V N 2.253 122.143 119.914 -0.041 0.000 2.483 175 V HA 0.616 4.737 4.120 0.002 0.000 0.295 175 V C -0.269 175.853 176.094 0.047 0.000 1.035 175 V CA -0.910 61.381 62.300 -0.015 0.000 0.896 175 V CB 1.333 33.103 31.823 -0.089 0.000 0.986 175 V HN 0.712 nan 8.190 nan 0.000 0.447 176 I N 2.337 122.973 120.570 0.109 0.000 2.530 176 I HA 0.779 4.950 4.170 0.002 0.000 0.297 176 I C -0.446 175.792 176.117 0.202 0.000 1.011 176 I CA -0.400 60.974 61.300 0.122 0.000 1.107 176 I CB 2.092 40.139 38.000 0.079 0.000 1.285 176 I HN 0.748 nan 8.210 nan 0.000 0.436 177 E N 5.735 126.045 120.200 0.183 0.000 2.256 177 E HA 0.579 4.931 4.350 0.002 0.000 0.243 177 E C -0.697 176.012 176.600 0.181 0.000 0.925 177 E CA -0.472 56.068 56.400 0.234 0.000 0.748 177 E CB 1.389 31.247 29.700 0.263 0.000 1.206 177 E HN 0.776 nan 8.360 nan 0.000 0.428 178 A N 2.868 125.833 122.820 0.242 0.000 2.444 178 A HA 0.286 4.607 4.320 0.002 0.000 0.287 178 A C 0.542 178.223 177.584 0.162 0.000 1.195 178 A CA -0.400 51.736 52.037 0.165 0.000 0.858 178 A CB -0.303 18.799 19.000 0.170 0.000 1.117 178 A HN 0.566 nan 8.150 nan 0.000 0.521 179 S N 2.669 118.422 115.700 0.089 0.000 2.600 179 S HA 0.373 4.844 4.470 0.002 0.000 0.265 179 S C 0.671 175.344 174.600 0.121 0.000 1.325 179 S CA 0.014 58.260 58.200 0.077 0.000 1.002 179 S CB 0.796 64.008 63.200 0.020 0.000 0.921 179 S HN 1.013 nan 8.310 nan 0.000 0.554 180 S N 0.006 115.793 115.700 0.146 0.000 2.568 180 S HA 0.095 4.566 4.470 0.002 0.000 0.282 180 S C 1.143 175.851 174.600 0.180 0.000 1.338 180 S CA -0.567 57.753 58.200 0.199 0.000 1.045 180 S CB -0.344 62.985 63.200 0.215 0.000 0.873 180 S HN 0.736 nan 8.310 nan 0.000 0.516 181 I N 4.152 124.830 120.570 0.180 0.000 2.335 181 I HA -0.246 3.926 4.170 0.002 0.000 0.251 181 I C 1.541 177.738 176.117 0.134 0.000 1.129 181 I CA 1.608 62.968 61.300 0.100 0.000 1.402 181 I CB -0.264 37.726 38.000 -0.015 0.000 1.069 181 I HN 0.682 nan 8.210 nan 0.000 0.424 182 N N 1.319 120.146 118.700 0.211 0.000 2.094 182 N HA -0.225 4.517 4.740 0.002 0.000 0.191 182 N C 1.422 177.049 175.510 0.195 0.000 1.023 182 N CA 1.888 55.062 53.050 0.207 0.000 0.857 182 N CB -0.380 38.257 38.487 0.251 0.000 1.013 182 N HN 0.440 nan 8.380 nan 0.000 0.426 183 D N -0.919 119.610 120.400 0.214 0.000 2.183 183 D HA -0.045 4.596 4.640 0.002 0.000 0.205 183 D C 1.997 178.505 176.300 0.347 0.000 0.962 183 D CA 1.331 55.502 54.000 0.286 0.000 0.849 183 D CB -0.490 40.464 40.800 0.257 0.000 0.978 183 D HN 0.424 nan 8.370 nan 0.000 0.488 184 T N -0.121 114.563 114.554 0.217 0.000 2.746 184 T HA -0.128 4.223 4.350 0.002 0.000 0.267 184 T C 2.082 176.927 174.700 0.242 0.000 1.039 184 T CA 0.582 62.803 62.100 0.201 0.000 1.142 184 T CB -0.276 68.652 68.868 0.101 0.000 0.866 184 T HN -0.019 nan 8.240 nan 0.000 0.444 185 I N 1.066 121.741 120.570 0.176 0.000 2.286 185 I HA -0.004 4.168 4.170 0.002 0.000 0.248 185 I C 2.424 178.635 176.117 0.158 0.000 1.115 185 I CA 0.807 62.188 61.300 0.136 0.000 1.392 185 I CB -1.293 36.754 38.000 0.078 0.000 1.065 185 I HN 0.298 nan 8.210 nan 0.000 0.418 186 L N 0.536 121.873 121.223 0.190 0.000 2.017 186 L HA -0.161 4.180 4.340 0.002 0.000 0.208 186 L C 2.338 179.274 176.870 0.109 0.000 1.073 186 L CA 1.883 56.796 54.840 0.120 0.000 0.745 186 L CB -0.888 41.237 42.059 0.111 0.000 0.894 186 L HN -0.009 nan 8.230 nan 0.000 0.432 187 F N -0.031 120.030 119.950 0.186 0.000 2.171 187 F HA -0.132 4.397 4.527 0.002 0.000 0.300 187 F C 2.623 178.603 175.800 0.300 0.000 1.090 187 F CA 1.452 59.650 58.000 0.330 0.000 1.293 187 F CB -0.382 38.887 39.000 0.449 0.000 1.013 187 F HN 0.019 nan 8.300 nan 0.000 0.486 188 R N -0.719 120.035 120.500 0.424 0.000 2.092 188 R HA -0.106 4.235 4.340 0.002 0.000 0.231 188 R C 2.113 178.482 176.300 0.115 0.000 1.119 188 R CA 1.783 58.067 56.100 0.306 0.000 0.970 188 R CB -0.874 29.578 30.300 0.253 0.000 0.864 188 R HN 0.204 nan 8.270 nan 0.000 0.440 189 T N 0.628 115.225 114.554 0.071 0.000 2.674 189 T HA -0.109 4.242 4.350 0.002 0.000 0.265 189 T C 1.971 176.629 174.700 -0.071 0.000 1.039 189 T CA 1.467 63.569 62.100 0.002 0.000 1.150 189 T CB -0.140 68.724 68.868 -0.006 0.000 0.864 189 T HN -0.005 nan 8.240 nan 0.000 0.427 190 V N -0.241 119.565 119.914 -0.180 0.000 2.323 190 V HA -0.072 4.049 4.120 0.002 0.000 0.244 190 V C 1.689 177.582 176.094 -0.336 0.000 1.041 190 V CA 1.459 63.538 62.300 -0.367 0.000 1.025 190 V CB -0.542 30.840 31.823 -0.734 0.000 0.656 190 V HN 0.516 nan 8.190 nan 0.000 0.451 191 Y N 0.550 120.717 120.300 -0.220 0.000 2.507 191 Y HA 0.406 4.957 4.550 0.001 0.000 0.254 191 Y C 2.157 177.543 175.900 -0.856 0.000 1.171 191 Y CA -0.009 57.712 58.100 -0.631 0.000 1.238 191 Y CB -0.616 37.290 38.460 -0.924 0.000 1.148 191 Y HN 0.173 nan 8.280 nan 0.000 0.525 192 G N 0.541 109.175 108.800 -0.276 0.000 2.469 192 G HA2 -0.321 3.640 3.960 0.002 0.000 0.220 192 G HA3 -0.321 3.640 3.960 0.002 0.000 0.220 192 G C 1.441 176.327 174.900 -0.022 0.000 1.136 192 G CA 1.320 46.361 45.100 -0.097 0.000 0.759 192 G HN 0.451 nan 8.290 nan 0.000 0.562 193 N N -0.421 118.305 118.700 0.042 0.000 2.331 193 N HA 0.049 4.790 4.740 0.002 0.000 0.180 193 N C 2.066 177.644 175.510 0.113 0.000 1.019 193 N CA 0.335 53.459 53.050 0.123 0.000 0.881 193 N CB -0.037 38.567 38.487 0.194 0.000 0.972 193 N HN 0.315 nan 8.380 nan 0.000 0.435 194 L N -0.065 121.132 121.223 -0.042 0.000 2.072 194 L HA -0.043 4.298 4.340 0.002 0.000 0.205 194 L C 1.421 178.241 176.870 -0.083 0.000 1.079 194 L CA 1.147 55.895 54.840 -0.153 0.000 0.752 194 L CB -0.180 41.489 42.059 -0.650 0.000 0.906 194 L HN 0.004 nan 8.230 nan 0.000 0.436 195 F N -0.314 119.482 119.950 -0.256 0.000 2.161 195 F HA -0.202 4.326 4.527 0.002 0.000 0.300 195 F C 3.034 178.609 175.800 -0.375 0.000 1.089 195 F CA 1.275 59.022 58.000 -0.422 0.000 1.282 195 F CB -1.547 37.252 39.000 -0.334 0.000 1.010 195 F HN 0.236 nan 8.300 nan 0.000 0.485 196 S N -0.178 115.568 115.700 0.078 0.000 2.355 196 S HA -0.238 4.233 4.470 0.002 0.000 0.222 196 S C 2.231 176.907 174.600 0.127 0.000 1.031 196 S CA 1.609 59.875 58.200 0.111 0.000 0.993 196 S CB -0.241 63.033 63.200 0.124 0.000 0.859 196 S HN 0.318 nan 8.310 nan 0.000 0.453 197 K N -0.495 119.997 120.400 0.153 0.000 2.097 197 K HA -0.022 4.299 4.320 0.002 0.000 0.206 197 K C 1.668 178.372 176.600 0.174 0.000 1.049 197 K CA 1.558 57.942 56.287 0.162 0.000 0.933 197 K CB -0.412 32.195 32.500 0.179 0.000 0.717 197 K HN 0.379 nan 8.250 nan 0.000 0.442 198 F N 0.614 120.540 119.950 -0.038 0.000 2.113 198 F HA -0.110 4.419 4.527 0.004 0.000 0.297 198 F C 2.086 177.898 175.800 0.020 0.000 1.103 198 F CA 1.756 59.733 58.000 -0.038 0.000 1.248 198 F CB -0.758 38.181 39.000 -0.102 0.000 0.999 198 F HN 0.210 nan 8.300 nan 0.000 0.475 199 H N -1.427 117.748 119.070 0.175 0.000 2.387 199 H HA -0.156 4.401 4.556 0.002 0.000 0.299 199 H C 1.836 177.186 175.328 0.036 0.000 1.099 199 H CA 0.814 56.898 56.048 0.060 0.000 1.315 199 H CB -0.045 29.743 29.762 0.044 0.000 1.380 199 H HN 0.059 nan 8.280 nan 0.000 0.513 200 L N 0.329 121.659 121.223 0.178 0.000 2.492 200 L HA 0.003 4.344 4.340 0.002 0.000 0.223 200 L C -0.192 176.720 176.870 0.069 0.000 1.132 200 L CA 1.212 56.115 54.840 0.106 0.000 0.850 200 L CB -0.157 41.959 42.059 0.096 0.000 0.966 200 L HN 0.232 nan 8.230 nan 0.000 0.454 201 N N -0.529 118.200 118.700 0.049 0.000 2.703 201 N HA 0.181 4.923 4.740 0.002 0.000 0.283 201 N C -2.637 172.870 175.510 -0.006 0.000 1.851 201 N CA -0.883 52.177 53.050 0.016 0.000 0.826 201 N CB 1.036 39.506 38.487 -0.028 0.000 1.239 201 N HN -0.014 nan 8.380 nan 0.000 0.495 202 P HA 0.374 nan 4.420 nan 0.000 0.271 202 P C 0.519 177.942 177.300 0.204 0.000 1.216 202 P CA 0.519 63.625 63.100 0.009 0.000 0.776 202 P CB 1.556 33.123 31.700 -0.221 0.000 0.881 203 G N 0.553 109.506 108.800 0.255 0.000 2.334 203 G HA2 -0.081 3.881 3.960 0.002 0.000 0.249 203 G HA3 -0.081 3.881 3.960 0.002 0.000 0.249 203 G C -0.248 174.746 174.900 0.157 0.000 1.327 203 G CA -0.108 45.180 45.100 0.314 0.000 0.979 203 G HN 0.347 nan 8.290 nan 0.000 0.471 204 V N 0.325 120.299 119.914 0.101 0.000 3.649 204 V HA 0.257 4.379 4.120 0.002 0.000 0.275 204 V C 2.254 178.381 176.094 0.056 0.000 1.281 204 V CA 1.908 64.250 62.300 0.070 0.000 1.143 204 V CB 0.515 32.365 31.823 0.045 0.000 0.892 204 V HN 1.088 nan 8.190 nan 0.000 0.441 205 V N 0.416 120.343 119.914 0.021 0.000 2.492 205 V HA -0.080 4.041 4.120 0.002 0.000 0.241 205 V C 2.576 178.630 176.094 -0.067 0.000 1.041 205 V CA 2.459 64.749 62.300 -0.016 0.000 1.057 205 V CB 0.261 32.060 31.823 -0.040 0.000 0.711 205 V HN 0.743 nan 8.190 nan 0.000 0.468 206 T N -1.884 112.563 114.554 -0.179 0.000 2.951 206 T HA 0.109 4.460 4.350 0.002 0.000 0.268 206 T C 1.688 176.389 174.700 0.001 0.000 1.073 206 T CA 1.118 62.971 62.100 -0.411 0.000 1.134 206 T CB -0.505 67.847 68.868 -0.860 0.000 0.884 206 T HN 1.636 nan 8.240 nan 0.000 0.479 207 G N 0.385 109.235 108.800 0.084 0.000 2.176 207 G HA2 -0.222 3.739 3.960 0.002 0.000 0.252 207 G HA3 -0.222 3.739 3.960 0.002 0.000 0.252 207 G C 0.108 175.099 174.900 0.152 0.000 1.024 207 G CA -0.041 45.146 45.100 0.145 0.000 0.755 207 G HN 0.975 nan 8.290 nan 0.000 0.507 208 C N -0.871 118.512 119.300 0.138 0.000 2.888 208 C HA 0.832 5.293 4.460 0.002 0.000 0.308 208 C C 1.052 176.132 174.990 0.150 0.000 1.213 208 C CA 0.305 59.423 59.018 0.167 0.000 1.461 208 C CB 1.515 29.395 27.740 0.233 0.000 1.934 208 C HN 1.384 nan 8.230 nan 0.000 0.474 209 A N 3.258 126.175 122.820 0.161 0.000 2.470 209 A HA 0.422 4.744 4.320 0.002 0.000 0.251 209 A C 0.209 177.769 177.584 -0.041 0.000 1.245 209 A CA 0.162 52.274 52.037 0.125 0.000 0.932 209 A CB -0.082 19.237 19.000 0.532 0.000 1.037 209 A HN 0.807 nan 8.150 nan 0.000 0.522 210 V N 0.518 120.283 119.914 -0.247 0.000 2.572 210 V HA 0.460 4.581 4.120 0.002 0.000 0.291 210 V C 1.551 177.605 176.094 -0.065 0.000 1.039 210 V CA 1.249 63.312 62.300 -0.396 0.000 1.055 210 V CB 0.341 31.913 31.823 -0.419 0.000 0.969 210 V HN 1.112 nan 8.190 nan 0.000 0.482 211 G N 3.027 111.780 108.800 -0.079 0.000 2.175 211 G HA2 -0.246 3.716 3.960 0.002 0.000 0.244 211 G HA3 -0.246 3.716 3.960 0.002 0.000 0.244 211 G C 0.398 175.244 174.900 -0.091 0.000 0.982 211 G CA -0.037 45.000 45.100 -0.105 0.000 0.641 211 G HN 1.280 nan 8.290 nan 0.000 0.527 212 C N -0.087 119.132 119.300 -0.134 0.000 2.500 212 C HA 0.741 5.202 4.460 0.002 0.000 0.367 212 C C 0.268 175.205 174.990 -0.088 0.000 1.283 212 C CA -0.658 58.213 59.018 -0.245 0.000 2.456 212 C CB 1.681 28.997 27.740 -0.707 0.000 2.457 212 C HN 0.458 nan 8.230 nan 0.000 0.632 213 D N 2.132 122.522 120.400 -0.017 0.000 2.441 213 D HA 0.410 5.051 4.640 0.002 0.000 0.231 213 D C -1.706 174.653 176.300 0.097 0.000 1.073 213 D CA -2.154 51.852 54.000 0.010 0.000 0.850 213 D CB 1.582 42.382 40.800 0.000 0.000 1.062 213 D HN 0.316 nan 8.370 nan 0.000 0.524 214 P HA -0.130 nan 4.420 nan 0.000 0.217 214 P C 0.941 178.181 177.300 -0.100 0.000 1.148 214 P CA 0.971 63.982 63.100 -0.148 0.000 0.828 214 P CB 0.390 31.648 31.700 -0.737 0.000 0.783 215 E N -0.873 119.293 120.200 -0.057 0.000 2.118 215 E HA -0.150 4.202 4.350 0.002 0.000 0.195 215 E C 1.698 178.450 176.600 0.254 0.000 0.992 215 E CA 2.054 58.543 56.400 0.149 0.000 0.804 215 E CB -0.543 29.307 29.700 0.250 0.000 0.741 215 E HN 0.449 nan 8.360 nan 0.000 0.458 216 T N -1.769 112.808 114.554 0.038 0.000 3.034 216 T HA 0.001 4.353 4.350 0.002 0.000 0.248 216 T C 1.634 176.519 174.700 0.309 0.000 1.040 216 T CA -0.210 61.822 62.100 -0.113 0.000 1.107 216 T CB -0.389 68.274 68.868 -0.342 0.000 0.932 216 T HN 0.022 nan 8.240 nan 0.000 0.474 217 F N 0.661 120.762 119.950 0.251 0.000 2.293 217 F HA 0.204 4.731 4.527 0.000 0.000 0.300 217 F C 1.973 178.066 175.800 0.488 0.000 1.086 217 F CA 0.273 58.484 58.000 0.353 0.000 1.375 217 F CB -0.396 38.844 39.000 0.401 0.000 1.045 217 F HN 0.205 nan 8.300 nan 0.000 0.516 218 W N -0.021 121.399 121.300 0.200 0.000 2.374 218 W HA -0.207 4.454 4.660 0.001 0.000 0.288 218 W C 2.421 179.018 176.519 0.129 0.000 1.218 218 W CA 1.169 58.603 57.345 0.149 0.000 1.245 218 W CB -0.370 29.135 29.460 0.075 0.000 1.126 218 W HN -0.061 nan 8.180 nan 0.000 0.545 219 S N 0.070 115.986 115.700 0.361 0.000 2.423 219 S HA -0.130 4.341 4.470 0.002 0.000 0.231 219 S C 1.477 176.100 174.600 0.040 0.000 1.014 219 S CA 1.102 59.429 58.200 0.213 0.000 0.965 219 S CB -0.161 63.212 63.200 0.288 0.000 0.785 219 S HN 0.298 nan 8.310 nan 0.000 0.495 220 K N 0.744 121.123 120.400 -0.035 0.000 2.243 220 K HA 0.198 4.519 4.320 0.002 0.000 0.201 220 K C 1.808 178.245 176.600 -0.272 0.000 1.051 220 K CA 0.482 56.679 56.287 -0.151 0.000 0.970 220 K CB -0.170 32.218 32.500 -0.188 0.000 0.755 220 K HN 0.305 nan 8.250 nan 0.000 0.465 221 I N 1.702 122.044 120.570 -0.381 0.000 2.163 221 I HA -0.229 3.943 4.170 0.002 0.000 0.243 221 I C -0.945 175.010 176.117 -0.269 0.000 1.085 221 I CA 1.397 62.468 61.300 -0.381 0.000 1.347 221 I CB -1.024 36.745 38.000 -0.385 0.000 1.044 221 I HN 0.048 nan 8.210 nan 0.000 0.408 222 P HA -0.152 nan 4.420 nan 0.000 0.218 222 P C 1.837 179.048 177.300 -0.149 0.000 1.148 222 P CA 1.374 64.281 63.100 -0.321 0.000 0.822 222 P CB -0.008 31.389 31.700 -0.505 0.000 0.784 223 L N -2.301 118.841 121.223 -0.136 0.000 2.056 223 L HA -0.110 4.231 4.340 0.002 0.000 0.207 223 L C 2.485 179.310 176.870 -0.075 0.000 1.078 223 L CA 1.515 56.302 54.840 -0.089 0.000 0.749 223 L CB -0.698 41.315 42.059 -0.078 0.000 0.901 223 L HN -0.000 nan 8.230 nan 0.000 0.433 224 M N -1.052 118.492 119.600 -0.094 0.000 2.193 224 M HA -0.081 4.400 4.480 0.002 0.000 0.265 224 M C 0.329 176.596 176.300 -0.055 0.000 1.071 224 M CA 1.107 56.367 55.300 -0.068 0.000 1.140 224 M CB 0.110 32.660 32.600 -0.082 0.000 1.369 224 M HN 0.047 nan 8.290 nan 0.000 0.423 225 L N 2.125 123.307 121.223 -0.068 0.000 2.512 225 L HA 0.149 4.490 4.340 0.002 0.000 0.247 225 L C -0.625 176.221 176.870 -0.039 0.000 1.204 225 L CA -0.242 54.564 54.840 -0.056 0.000 1.153 225 L CB -0.877 41.133 42.059 -0.082 0.000 1.415 225 L HN 0.153 nan 8.230 nan 0.000 0.406 226 D N 0.004 120.378 120.400 -0.045 0.000 2.294 226 D HA 0.763 5.405 4.640 0.002 0.000 0.250 226 D C 0.411 176.669 176.300 -0.069 0.000 1.058 226 D CA -0.424 53.548 54.000 -0.046 0.000 0.950 226 D CB 1.474 42.247 40.800 -0.046 0.000 1.158 226 D HN 0.410 nan 8.370 nan 0.000 0.453 227 G N 0.400 109.154 108.800 -0.075 0.000 2.528 227 G HA2 -0.043 3.919 3.960 0.002 0.000 0.681 227 G HA3 -0.043 3.919 3.960 0.002 0.000 0.681 227 G C -0.231 174.614 174.900 -0.092 0.000 1.340 227 G CA -0.563 44.473 45.100 -0.106 0.000 0.855 227 G HN 0.422 nan 8.290 nan 0.000 0.649 228 D N -1.033 119.318 120.400 -0.080 0.000 2.309 228 D HA 0.064 4.706 4.640 0.002 0.000 0.212 228 D C 1.046 177.290 176.300 -0.093 0.000 0.968 228 D CA 1.588 55.551 54.000 -0.063 0.000 0.882 228 D CB 0.202 40.986 40.800 -0.026 0.000 0.918 228 D HN 0.523 nan 8.370 nan 0.000 0.503 229 C N 0.874 120.103 119.300 -0.119 0.000 2.293 229 C HA 0.512 4.973 4.460 0.002 0.000 0.323 229 C C -0.557 174.275 174.990 -0.263 0.000 1.240 229 C CA -0.984 57.938 59.018 -0.161 0.000 1.497 229 C CB -1.205 26.469 27.740 -0.110 0.000 2.171 229 C HN 0.031 nan 8.230 nan 0.000 0.465 230 I N 7.182 127.537 120.570 -0.359 0.000 2.365 230 I HA 0.523 4.695 4.170 0.002 0.000 0.291 230 I C 0.300 176.090 176.117 -0.544 0.000 1.004 230 I CA 0.421 61.410 61.300 -0.519 0.000 1.311 230 I CB 1.043 38.597 38.000 -0.743 0.000 1.401 230 I HN 0.525 nan 8.210 nan 0.000 0.491 231 M N 5.276 124.422 119.600 -0.757 0.000 2.518 231 M HA 0.857 5.339 4.480 0.002 0.000 0.300 231 M C -0.937 174.749 176.300 -1.024 0.000 1.175 231 M CA -0.538 54.207 55.300 -0.925 0.000 0.890 231 M CB 2.596 34.426 32.600 -1.284 0.000 1.710 231 M HN 0.673 nan 8.290 nan 0.000 0.453 232 A N 2.265 124.670 122.820 -0.691 0.000 2.589 232 A HA 0.931 5.253 4.320 0.002 0.000 0.296 232 A C -1.881 175.549 177.584 -0.256 0.000 1.062 232 A CA -0.628 51.126 52.037 -0.470 0.000 0.686 232 A CB 1.344 20.209 19.000 -0.225 0.000 1.282 232 A HN 0.813 nan 8.150 nan 0.000 0.404 233 F N -0.854 119.139 119.950 0.073 0.000 2.741 233 F HA 0.812 5.341 4.527 0.003 0.000 0.313 233 F C -1.295 174.487 175.800 -0.029 0.000 1.153 233 F CA -1.860 56.173 58.000 0.055 0.000 0.931 233 F CB 0.248 39.359 39.000 0.185 0.000 1.335 233 F HN 0.354 nan 8.300 nan 0.000 0.460 234 D N 0.012 120.549 120.400 0.229 0.000 2.217 234 D HA 0.393 5.035 4.640 0.002 0.000 0.248 234 D C -1.295 174.991 176.300 -0.024 0.000 1.008 234 D CA -0.002 54.065 54.000 0.111 0.000 0.914 234 D CB 1.360 42.208 40.800 0.081 0.000 1.182 234 D HN 0.460 nan 8.370 nan 0.000 0.451 235 Y N -0.146 120.239 120.300 0.142 0.000 2.387 235 Y HA 0.323 4.874 4.550 0.002 0.000 0.330 235 Y C 0.837 176.799 175.900 0.104 0.000 1.133 235 Y CA -0.494 57.687 58.100 0.136 0.000 1.152 235 Y CB 1.671 40.265 38.460 0.224 0.000 1.215 235 Y HN 0.046 nan 8.280 nan 0.000 0.466 236 T N 4.004 118.708 114.554 0.250 0.000 2.733 236 T HA 0.118 4.470 4.350 0.002 0.000 0.294 236 T C 0.126 174.922 174.700 0.159 0.000 0.956 236 T CA -0.574 61.620 62.100 0.156 0.000 0.987 236 T CB -0.251 68.675 68.868 0.097 0.000 0.920 236 T HN 0.793 nan 8.240 nan 0.000 0.470 237 N N 2.608 121.383 118.700 0.125 0.000 2.696 237 N HA -0.252 4.490 4.740 0.002 0.000 0.256 237 N C 0.442 176.010 175.510 0.096 0.000 1.031 237 N CA -0.058 53.040 53.050 0.080 0.000 0.730 237 N CB -0.613 37.886 38.487 0.021 0.000 0.894 237 N HN 0.768 nan 8.380 nan 0.000 0.544 238 Y N 1.104 121.404 120.300 -0.001 0.000 2.053 238 Y HA -0.275 4.277 4.550 0.002 0.000 0.277 238 Y C 1.860 177.695 175.900 -0.108 0.000 1.159 238 Y CA 2.497 60.522 58.100 -0.126 0.000 1.125 238 Y CB -0.306 38.010 38.460 -0.240 0.000 0.969 238 Y HN 0.391 nan 8.280 nan 0.000 0.492 239 D N -0.535 119.878 120.400 0.021 0.000 2.116 239 D HA -0.169 4.472 4.640 0.002 0.000 0.193 239 D C 2.332 178.587 176.300 -0.075 0.000 0.998 239 D CA 1.832 55.809 54.000 -0.038 0.000 0.836 239 D CB -0.845 39.992 40.800 0.060 0.000 0.951 239 D HN 0.541 nan 8.370 nan 0.000 0.449 240 G N -0.309 108.451 108.800 -0.066 0.000 2.484 240 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 240 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 240 G C 1.471 176.353 174.900 -0.030 0.000 1.130 240 G CA 1.048 46.105 45.100 -0.072 0.000 0.784 240 G HN 0.409 nan 8.290 nan 0.000 0.543 241 S N -0.409 115.259 115.700 -0.054 0.000 2.575 241 S HA 0.280 4.751 4.470 0.002 0.000 0.215 241 S C 0.799 175.417 174.600 0.031 0.000 0.966 241 S CA -0.537 57.664 58.200 0.002 0.000 0.911 241 S CB -0.128 63.081 63.200 0.015 0.000 0.780 241 S HN 0.143 nan 8.310 nan 0.000 0.514 242 I N 4.179 124.723 120.570 -0.044 0.000 2.406 242 I HA 0.099 4.271 4.170 0.002 0.000 0.293 242 I C 1.041 177.357 176.117 0.332 0.000 1.101 242 I CA -0.205 61.129 61.300 0.056 0.000 1.334 242 I CB 0.054 37.927 38.000 -0.213 0.000 1.421 242 I HN 0.368 nan 8.210 nan 0.000 0.513 243 H N 9.202 128.496 119.070 0.372 0.000 2.871 243 H HA 0.030 4.587 4.556 0.002 0.000 0.355 243 H C -1.641 173.858 175.328 0.284 0.000 1.092 243 H CA -1.059 55.136 56.048 0.245 0.000 1.420 243 H CB 1.286 31.120 29.762 0.120 0.000 1.400 243 H HN 0.350 nan 8.280 nan 0.000 0.604 244 P HA -0.205 nan 4.420 nan 0.000 0.218 244 P C 1.600 179.064 177.300 0.274 0.000 1.147 244 P CA 2.093 65.271 63.100 0.130 0.000 0.827 244 P CB -0.167 31.441 31.700 -0.153 0.000 0.778 245 I N -5.527 115.225 120.570 0.303 0.000 2.394 245 I HA -0.119 4.053 4.170 0.002 0.000 0.251 245 I C 1.869 177.932 176.117 -0.090 0.000 1.136 245 I CA 1.264 62.556 61.300 -0.013 0.000 1.425 245 I CB -1.333 36.496 38.000 -0.286 0.000 1.079 245 I HN -0.086 nan 8.210 nan 0.000 0.425 246 W N 0.303 121.661 121.300 0.097 0.000 2.519 246 W HA 0.087 4.748 4.660 0.002 0.000 0.266 246 W C 1.978 178.427 176.519 -0.117 0.000 1.253 246 W CA -0.011 57.295 57.345 -0.065 0.000 1.274 246 W CB -0.458 28.894 29.460 -0.179 0.000 1.114 246 W HN 0.040 nan 8.180 nan 0.000 0.596 247 F N 0.838 120.891 119.950 0.172 0.000 2.206 247 F HA -0.075 4.454 4.527 0.003 0.000 0.298 247 F C 2.215 178.040 175.800 0.042 0.000 1.090 247 F CA 1.289 59.332 58.000 0.070 0.000 1.323 247 F CB -0.603 38.414 39.000 0.029 0.000 1.028 247 F HN -0.264 nan 8.300 nan 0.000 0.492 248 K N 0.222 120.759 120.400 0.227 0.000 2.026 248 K HA -0.154 4.167 4.320 0.002 0.000 0.208 248 K C 2.339 179.001 176.600 0.105 0.000 1.048 248 K CA 1.280 57.642 56.287 0.125 0.000 0.929 248 K CB -0.513 32.032 32.500 0.076 0.000 0.713 248 K HN 0.220 nan 8.250 nan 0.000 0.439 249 A N 1.414 124.299 122.820 0.107 0.000 1.902 249 A HA -0.166 4.155 4.320 0.002 0.000 0.217 249 A C 2.123 179.787 177.584 0.135 0.000 1.181 249 A CA 1.286 53.396 52.037 0.122 0.000 0.623 249 A CB -0.552 18.549 19.000 0.169 0.000 0.818 249 A HN 0.270 nan 8.150 nan 0.000 0.443 250 L N 0.146 121.439 121.223 0.117 0.000 2.046 250 L HA 0.002 4.343 4.340 0.002 0.000 0.208 250 L C 2.365 179.279 176.870 0.073 0.000 1.077 250 L CA 2.391 57.281 54.840 0.083 0.000 0.747 250 L CB -1.069 40.982 42.059 -0.013 0.000 0.896 250 L HN 0.283 nan 8.230 nan 0.000 0.432 251 G N -0.565 108.282 108.800 0.079 0.000 2.442 251 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 251 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 251 G C 1.538 176.493 174.900 0.092 0.000 1.141 251 G CA 1.229 46.377 45.100 0.081 0.000 0.763 251 G HN 0.449 nan 8.290 nan 0.000 0.554 252 M N 0.345 120.002 119.600 0.095 0.000 2.200 252 M HA -0.024 4.458 4.480 0.002 0.000 0.265 252 M C 2.836 179.200 176.300 0.106 0.000 1.066 252 M CA 1.364 56.719 55.300 0.093 0.000 1.127 252 M CB -0.252 32.401 32.600 0.088 0.000 1.379 252 M HN 0.233 nan 8.290 nan 0.000 0.420 253 V N -0.682 119.306 119.914 0.124 0.000 2.358 253 V HA -0.203 3.918 4.120 0.002 0.000 0.246 253 V C 1.978 178.148 176.094 0.127 0.000 1.047 253 V CA 1.609 63.985 62.300 0.126 0.000 1.035 253 V CB -0.949 30.973 31.823 0.164 0.000 0.658 253 V HN 0.458 nan 8.190 nan 0.000 0.452 254 L N 0.493 121.798 121.223 0.137 0.000 2.079 254 L HA -0.154 4.188 4.340 0.002 0.000 0.210 254 L C 2.623 179.632 176.870 0.233 0.000 1.081 254 L CA 2.215 57.176 54.840 0.202 0.000 0.752 254 L CB -0.850 41.323 42.059 0.189 0.000 0.896 254 L HN 0.414 nan 8.230 nan 0.000 0.433 255 D N 0.065 120.558 120.400 0.156 0.000 2.117 255 D HA -0.166 4.475 4.640 0.002 0.000 0.198 255 D C 1.916 178.270 176.300 0.091 0.000 0.982 255 D CA 0.984 55.053 54.000 0.115 0.000 0.828 255 D CB -0.018 40.833 40.800 0.085 0.000 0.967 255 D HN 0.157 nan 8.370 nan 0.000 0.464 256 N N -0.118 118.637 118.700 0.091 0.000 2.289 256 N HA -0.095 4.647 4.740 0.002 0.000 0.184 256 N C 1.379 176.931 175.510 0.070 0.000 1.016 256 N CA 0.493 53.585 53.050 0.069 0.000 0.872 256 N CB -0.111 38.415 38.487 0.065 0.000 0.973 256 N HN 0.353 nan 8.380 nan 0.000 0.433 257 L N 0.215 121.510 121.223 0.119 0.000 2.611 257 L HA 0.165 4.506 4.340 0.002 0.000 0.229 257 L C 0.203 177.107 176.870 0.056 0.000 1.137 257 L CA -0.054 54.871 54.840 0.142 0.000 0.901 257 L CB -0.085 42.153 42.059 0.299 0.000 1.098 257 L HN -0.086 nan 8.230 nan 0.000 0.456 258 S N -1.161 114.554 115.700 0.024 0.000 3.490 258 S HA -0.186 4.285 4.470 0.002 0.000 0.301 258 S C 0.134 174.633 174.600 -0.168 0.000 1.233 258 S CA 0.583 58.733 58.200 -0.082 0.000 0.914 258 S CB -1.913 61.197 63.200 -0.150 0.000 1.047 258 S HN 0.262 nan 8.310 nan 0.000 0.602 259 F N 2.270 122.238 119.950 0.029 0.000 2.399 259 F HA 0.465 4.993 4.527 0.001 0.000 0.328 259 F C 0.984 176.805 175.800 0.035 0.000 1.084 259 F CA -1.190 56.831 58.000 0.034 0.000 1.053 259 F CB 0.446 39.535 39.000 0.148 0.000 1.209 259 F HN 0.023 nan 8.300 nan 0.000 0.502 260 N N 4.257 123.065 118.700 0.180 0.000 2.315 260 N HA -0.052 4.690 4.740 0.002 0.000 0.270 260 N C -1.856 173.776 175.510 0.202 0.000 1.329 260 N CA -0.588 52.511 53.050 0.082 0.000 0.860 260 N CB 0.679 39.103 38.487 -0.104 0.000 1.095 260 N HN 0.225 nan 8.380 nan 0.000 0.487 261 P HA 0.113 nan 4.420 nan 0.000 0.261 261 P C 0.489 177.844 177.300 0.092 0.000 1.268 261 P CA 0.328 63.503 63.100 0.126 0.000 0.833 261 P CB 0.631 32.387 31.700 0.094 0.000 1.231 262 T N -0.625 113.974 114.554 0.074 0.000 3.038 262 T HA 0.160 4.511 4.350 0.002 0.000 0.244 262 T C 1.621 176.345 174.700 0.041 0.000 1.016 262 T CA -0.063 62.062 62.100 0.042 0.000 1.098 262 T CB -0.539 68.338 68.868 0.016 0.000 0.954 262 T HN -0.028 nan 8.240 nan 0.000 0.469 263 L N 0.959 122.203 121.223 0.034 0.000 2.129 263 L HA -0.127 4.214 4.340 0.002 0.000 0.212 263 L C 2.211 179.154 176.870 0.122 0.000 1.087 263 L CA 1.185 56.020 54.840 -0.007 0.000 0.757 263 L CB -0.319 41.624 42.059 -0.193 0.000 0.896 263 L HN 0.238 nan 8.230 nan 0.000 0.434 264 I N 1.067 121.710 120.570 0.122 0.000 2.335 264 I HA -0.320 3.851 4.170 0.002 0.000 0.251 264 I C 2.108 178.273 176.117 0.081 0.000 1.129 264 I CA 1.445 62.798 61.300 0.088 0.000 1.402 264 I CB -0.368 37.590 38.000 -0.070 0.000 1.069 264 I HN 0.524 nan 8.210 nan 0.000 0.424 265 N N 0.148 118.861 118.700 0.021 0.000 2.550 265 N HA -0.162 4.580 4.740 0.002 0.000 0.186 265 N C 1.741 177.184 175.510 -0.112 0.000 1.110 265 N CA 0.893 53.882 53.050 -0.102 0.000 0.912 265 N CB -0.474 37.972 38.487 -0.069 0.000 0.968 265 N HN 0.203 nan 8.380 nan 0.000 0.448 266 R N -0.664 119.841 120.500 0.009 0.000 2.189 266 R HA 0.168 4.509 4.340 0.002 0.000 0.218 266 R C 1.139 177.430 176.300 -0.014 0.000 1.074 266 R CA 0.432 56.548 56.100 0.028 0.000 0.991 266 R CB -0.065 30.326 30.300 0.152 0.000 0.883 266 R HN 0.144 nan 8.270 nan 0.000 0.457 267 L N -0.752 120.464 121.223 -0.012 0.000 2.095 267 L HA -0.096 4.246 4.340 0.002 0.000 0.204 267 L C 2.304 179.039 176.870 -0.226 0.000 1.080 267 L CA 1.194 56.016 54.840 -0.030 0.000 0.759 267 L CB -1.125 41.019 42.059 0.141 0.000 0.914 267 L HN 0.260 nan 8.230 nan 0.000 0.439 268 C N 0.534 119.421 119.300 -0.687 0.000 2.442 268 C HA -0.067 4.394 4.460 0.002 0.000 0.279 268 C C 1.269 176.011 174.990 -0.414 0.000 1.237 268 C CA 0.297 58.682 59.018 -1.053 0.000 1.722 268 C CB -0.829 26.032 27.740 -1.465 0.000 2.056 268 C HN 0.484 nan 8.230 nan 0.000 0.469 269 N N 1.534 120.059 118.700 -0.291 0.000 2.801 269 N HA 0.215 4.956 4.740 0.002 0.000 0.235 269 N C -0.641 174.793 175.510 -0.126 0.000 1.069 269 N CA 0.225 53.176 53.050 -0.164 0.000 0.946 269 N CB 1.094 39.499 38.487 -0.137 0.000 1.212 269 N HN 0.710 nan 8.380 nan 0.000 0.509 270 S N 0.721 116.361 115.700 -0.100 0.000 2.638 270 S HA 0.660 5.131 4.470 0.002 0.000 0.298 270 S C -0.210 174.227 174.600 -0.272 0.000 1.111 270 S CA -0.841 57.260 58.200 -0.166 0.000 1.027 270 S CB 2.094 65.236 63.200 -0.098 0.000 1.064 270 S HN 0.390 nan 8.310 nan 0.000 0.525 271 K N 0.925 121.017 120.400 -0.512 0.000 2.371 271 K HA 0.611 4.932 4.320 0.002 0.000 0.251 271 K C -1.260 174.824 176.600 -0.859 0.000 0.934 271 K CA -0.876 55.074 56.287 -0.562 0.000 0.798 271 K CB 1.443 33.793 32.500 -0.250 0.000 1.204 271 K HN 0.792 nan 8.250 nan 0.000 0.427 272 H N 1.586 120.203 119.070 -0.755 0.000 2.980 272 H HA 0.490 5.047 4.556 0.002 0.000 0.367 272 H C -0.880 174.135 175.328 -0.522 0.000 1.206 272 H CA -0.946 54.686 56.048 -0.695 0.000 1.126 272 H CB 2.330 31.364 29.762 -1.213 0.000 1.838 272 H HN 0.461 nan 8.280 nan 0.000 0.552 273 I N 2.156 122.697 120.570 -0.047 0.000 2.447 273 I HA 0.165 4.337 4.170 0.002 0.000 0.287 273 I C -1.188 175.097 176.117 0.281 0.000 1.023 273 I CA -0.636 60.732 61.300 0.114 0.000 1.083 273 I CB 1.840 39.876 38.000 0.060 0.000 1.245 273 I HN 0.257 nan 8.210 nan 0.000 0.434 274 F N 7.613 127.702 119.950 0.232 0.000 2.460 274 F HA 0.500 5.028 4.527 0.002 0.000 0.341 274 F C 0.780 176.627 175.800 0.078 0.000 1.130 274 F CA -0.531 57.563 58.000 0.157 0.000 0.962 274 F CB 0.478 39.621 39.000 0.238 0.000 1.171 274 F HN 0.560 nan 8.300 nan 0.000 0.436 275 K N 1.986 122.080 120.400 -0.510 0.000 3.860 275 K HA -0.286 4.035 4.320 0.002 0.000 0.215 275 K C 0.626 177.095 176.600 -0.220 0.000 0.729 275 K CA 2.013 58.011 56.287 -0.480 0.000 0.634 275 K CB -1.569 30.531 32.500 -0.667 0.000 0.774 275 K HN 0.542 nan 8.250 nan 0.000 0.793 276 S N 1.204 116.835 115.700 -0.115 0.000 2.664 276 S HA 0.134 4.605 4.470 0.002 0.000 0.245 276 S C -0.610 174.052 174.600 0.102 0.000 1.019 276 S CA 0.200 58.399 58.200 -0.001 0.000 0.996 276 S CB 0.660 63.871 63.200 0.019 0.000 0.878 276 S HN 0.494 nan 8.310 nan 0.000 0.493 277 T N -0.574 114.064 114.554 0.140 0.000 2.879 277 T HA 0.541 4.893 4.350 0.002 0.000 0.290 277 T C -0.973 173.901 174.700 0.291 0.000 0.993 277 T CA -0.625 61.592 62.100 0.196 0.000 0.975 277 T CB 1.186 70.156 68.868 0.170 0.000 0.981 277 T HN 0.163 nan 8.240 nan 0.000 0.439 278 Y N 4.825 125.190 120.300 0.107 0.000 2.316 278 Y HA 0.562 5.113 4.550 0.002 0.000 0.331 278 Y C -0.894 175.081 175.900 0.125 0.000 1.083 278 Y CA -0.732 57.407 58.100 0.065 0.000 1.206 278 Y CB 0.583 39.026 38.460 -0.029 0.000 1.195 278 Y HN 0.839 nan 8.280 nan 0.000 0.497 279 Y N 1.733 121.633 120.300 -0.666 0.000 2.597 279 Y HA 0.706 5.257 4.550 0.002 0.000 0.340 279 Y C -1.684 173.866 175.900 -0.582 0.000 1.097 279 Y CA -1.610 56.160 58.100 -0.550 0.000 1.037 279 Y CB 1.246 39.454 38.460 -0.419 0.000 1.305 279 Y HN 0.571 nan 8.280 nan 0.000 0.463 280 E N 1.750 121.767 120.200 -0.305 0.000 2.266 280 E HA 0.624 4.976 4.350 0.002 0.000 0.268 280 E C -1.449 175.086 176.600 -0.110 0.000 0.879 280 E CA -1.414 54.846 56.400 -0.233 0.000 0.762 280 E CB 3.263 32.857 29.700 -0.177 0.000 1.199 280 E HN 0.707 nan 8.360 nan 0.000 0.422 281 V N -0.523 119.355 119.914 -0.060 0.000 2.656 281 V HA 0.567 4.688 4.120 0.002 0.000 0.307 281 V C -0.600 175.475 176.094 -0.032 0.000 1.051 281 V CA -0.819 61.454 62.300 -0.044 0.000 0.893 281 V CB 1.809 33.622 31.823 -0.017 0.000 0.999 281 V HN 0.767 nan 8.190 nan 0.000 0.426 282 E N 3.040 123.214 120.200 -0.042 0.000 2.166 282 E HA 0.654 5.005 4.350 0.002 0.000 0.275 282 E C 0.206 176.772 176.600 -0.057 0.000 0.941 282 E CA 0.351 56.705 56.400 -0.077 0.000 0.784 282 E CB 1.413 31.061 29.700 -0.087 0.000 1.115 282 E HN 1.983 nan 8.360 nan 0.000 0.399 283 G N 2.112 110.855 108.800 -0.094 0.000 2.787 283 G HA2 0.260 4.221 3.960 0.002 0.000 0.685 283 G HA3 0.260 4.221 3.960 0.002 0.000 0.685 283 G C 0.285 175.247 174.900 0.104 0.000 1.437 283 G CA -0.474 44.626 45.100 0.000 0.000 0.872 283 G HN 1.425 nan 8.290 nan 0.000 0.566 284 G N -2.030 106.900 108.800 0.216 0.000 2.721 284 G HA2 0.331 4.293 3.960 0.002 0.000 0.686 284 G HA3 0.331 4.293 3.960 0.002 0.000 0.686 284 G C -0.340 174.740 174.900 0.300 0.000 1.236 284 G CA 0.161 45.378 45.100 0.196 0.000 0.786 284 G HN 1.981 nan 8.290 nan 0.000 0.616 285 V N 3.938 123.996 119.914 0.241 0.000 2.394 285 V HA 0.484 4.605 4.120 0.002 0.000 0.282 285 V C -1.600 174.603 176.094 0.182 0.000 1.031 285 V CA -1.334 61.130 62.300 0.273 0.000 0.881 285 V CB 1.815 33.745 31.823 0.178 0.000 0.982 285 V HN 0.684 nan 8.190 nan 0.000 0.451 286 P HA 0.099 nan 4.420 nan 0.000 0.263 286 P C -0.361 177.013 177.300 0.124 0.000 1.195 286 P CA 0.205 63.411 63.100 0.177 0.000 0.762 286 P CB 0.262 32.068 31.700 0.177 0.000 0.799 287 S N 2.995 118.760 115.700 0.107 0.000 2.414 287 S HA 0.461 4.932 4.470 0.002 0.000 0.290 287 S C 1.096 175.735 174.600 0.066 0.000 1.160 287 S CA 0.328 58.574 58.200 0.076 0.000 1.069 287 S CB -0.284 62.949 63.200 0.055 0.000 1.012 287 S HN 0.836 nan 8.310 nan 0.000 0.510 288 G N 1.391 110.217 108.800 0.043 0.000 2.427 288 G HA2 -0.127 3.835 3.960 0.002 0.000 0.193 288 G HA3 -0.127 3.835 3.960 0.002 0.000 0.193 288 G C 0.024 174.924 174.900 0.000 0.000 1.086 288 G CA -0.336 44.774 45.100 0.018 0.000 0.818 288 G HN 1.191 nan 8.290 nan 0.000 0.490 289 C N -2.150 117.138 119.300 -0.020 0.000 3.276 289 C HA 0.905 5.366 4.460 0.002 0.000 0.361 289 C C 1.307 176.232 174.990 -0.108 0.000 3.667 289 C CA 0.213 59.200 59.018 -0.053 0.000 1.341 289 C CB 0.917 28.631 27.740 -0.044 0.000 4.126 289 C HN 1.909 nan 8.230 nan 0.000 0.474 290 S N 0.716 116.318 115.700 -0.162 0.000 2.946 290 S HA 0.406 4.878 4.470 0.002 0.000 0.349 290 S C 1.196 175.700 174.600 -0.160 0.000 1.189 290 S CA 0.781 58.875 58.200 -0.177 0.000 1.285 290 S CB -0.955 62.027 63.200 -0.364 0.000 1.010 290 S HN 2.955 nan 8.310 nan 0.000 0.538 291 G N 2.801 111.365 108.800 -0.394 0.000 2.153 291 G HA2 -0.337 3.625 3.960 0.002 0.000 0.252 291 G HA3 -0.337 3.625 3.960 0.002 0.000 0.252 291 G C 0.761 175.329 174.900 -0.552 0.000 0.994 291 G CA 0.467 45.053 45.100 -0.856 0.000 0.698 291 G HN 0.752 nan 8.290 nan 0.000 0.521 292 T N 0.926 115.344 114.554 -0.227 0.000 2.665 292 T HA -0.171 4.181 4.350 0.002 0.000 0.268 292 T C 2.847 177.499 174.700 -0.080 0.000 1.035 292 T CA 3.117 65.186 62.100 -0.051 0.000 1.151 292 T CB -0.308 68.548 68.868 -0.019 0.000 0.862 292 T HN 1.215 nan 8.240 nan 0.000 0.438 293 S N 0.625 116.230 115.700 -0.159 0.000 2.383 293 S HA 0.013 4.484 4.470 0.002 0.000 0.227 293 S C 2.091 176.568 174.600 -0.206 0.000 1.026 293 S CA 0.879 58.998 58.200 -0.135 0.000 0.981 293 S CB -0.642 62.471 63.200 -0.145 0.000 0.818 293 S HN 0.531 nan 8.310 nan 0.000 0.472 294 I N 0.149 120.507 120.570 -0.354 0.000 2.233 294 I HA -0.066 4.106 4.170 0.002 0.000 0.243 294 I C 2.131 178.101 176.117 -0.245 0.000 1.093 294 I CA 1.170 62.238 61.300 -0.386 0.000 1.380 294 I CB -0.364 37.244 38.000 -0.654 0.000 1.067 294 I HN 0.184 nan 8.210 nan 0.000 0.413 295 F N 1.179 121.042 119.950 -0.144 0.000 2.134 295 F HA -0.180 4.349 4.527 0.002 0.000 0.299 295 F C 2.398 178.149 175.800 -0.082 0.000 1.097 295 F CA 1.040 58.973 58.000 -0.113 0.000 1.264 295 F CB -1.258 37.691 39.000 -0.085 0.000 1.001 295 F HN 0.112 nan 8.300 nan 0.000 0.479 296 N N -0.006 118.771 118.700 0.127 0.000 2.149 296 N HA -0.145 4.597 4.740 0.002 0.000 0.188 296 N C 2.003 177.564 175.510 0.084 0.000 1.019 296 N CA 1.494 54.618 53.050 0.124 0.000 0.857 296 N CB -0.552 38.034 38.487 0.164 0.000 0.997 296 N HN 0.145 nan 8.380 nan 0.000 0.426 297 S N 0.796 116.524 115.700 0.046 0.000 2.368 297 S HA 0.007 4.478 4.470 0.002 0.000 0.224 297 S C 2.032 176.682 174.600 0.084 0.000 1.029 297 S CA 0.862 59.098 58.200 0.059 0.000 0.988 297 S CB -0.078 63.169 63.200 0.079 0.000 0.838 297 S HN 0.320 nan 8.310 nan 0.000 0.462 298 M N 0.641 120.329 119.600 0.146 0.000 2.117 298 M HA -0.032 4.450 4.480 0.002 0.000 0.262 298 M C 1.995 178.321 176.300 0.044 0.000 1.065 298 M CA 1.396 56.834 55.300 0.231 0.000 1.114 298 M CB -0.595 32.198 32.600 0.322 0.000 1.361 298 M HN 0.243 nan 8.290 nan 0.000 0.408 299 I N 0.241 120.815 120.570 0.007 0.000 2.226 299 I HA -0.305 3.866 4.170 0.002 0.000 0.245 299 I C 2.303 178.304 176.117 -0.192 0.000 1.100 299 I CA 0.967 62.206 61.300 -0.102 0.000 1.374 299 I CB -0.546 37.349 38.000 -0.175 0.000 1.057 299 I HN 0.363 nan 8.210 nan 0.000 0.413 300 N N 1.085 119.724 118.700 -0.101 0.000 2.223 300 N HA -0.185 4.557 4.740 0.002 0.000 0.185 300 N C 1.515 176.907 175.510 -0.196 0.000 1.016 300 N CA 1.214 54.195 53.050 -0.115 0.000 0.863 300 N CB -0.343 38.104 38.487 -0.067 0.000 0.983 300 N HN 0.361 nan 8.380 nan 0.000 0.429 301 N N 0.328 118.869 118.700 -0.266 0.000 2.166 301 N HA -0.096 4.645 4.740 0.002 0.000 0.186 301 N C 1.543 176.822 175.510 -0.385 0.000 1.019 301 N CA 0.696 53.481 53.050 -0.441 0.000 0.856 301 N CB 0.090 38.002 38.487 -0.959 0.000 0.993 301 N HN 0.230 nan 8.380 nan 0.000 0.426 302 I N 1.551 121.947 120.570 -0.289 0.000 2.202 302 I HA -0.169 4.002 4.170 0.002 0.000 0.242 302 I C 2.348 178.380 176.117 -0.141 0.000 1.091 302 I CA 0.806 62.040 61.300 -0.111 0.000 1.368 302 I CB -1.064 36.970 38.000 0.056 0.000 1.058 302 I HN 0.052 nan 8.210 nan 0.000 0.410 303 I N 0.581 120.927 120.570 -0.374 0.000 2.127 303 I HA -0.296 3.876 4.170 0.002 0.000 0.241 303 I C 2.504 178.491 176.117 -0.218 0.000 1.075 303 I CA 1.226 62.213 61.300 -0.522 0.000 1.334 303 I CB -0.253 37.324 38.000 -0.704 0.000 1.040 303 I HN 0.096 nan 8.210 nan 0.000 0.405 304 I N 0.567 121.007 120.570 -0.217 0.000 2.286 304 I HA -0.248 3.923 4.170 0.002 0.000 0.248 304 I C 2.648 178.619 176.117 -0.244 0.000 1.115 304 I CA 1.566 62.705 61.300 -0.270 0.000 1.392 304 I CB -1.195 36.522 38.000 -0.472 0.000 1.065 304 I HN 0.262 nan 8.210 nan 0.000 0.418 305 R N 0.337 120.723 120.500 -0.190 0.000 2.070 305 R HA -0.172 4.169 4.340 0.002 0.000 0.233 305 R C 2.428 178.677 176.300 -0.086 0.000 1.137 305 R CA 2.259 58.277 56.100 -0.136 0.000 0.945 305 R CB -0.646 29.611 30.300 -0.073 0.000 0.845 305 R HN 0.510 nan 8.270 nan 0.000 0.430 306 T N -0.323 114.224 114.554 -0.012 0.000 2.821 306 T HA -0.039 4.313 4.350 0.002 0.000 0.267 306 T C 1.951 176.701 174.700 0.083 0.000 1.046 306 T CA 0.862 63.004 62.100 0.070 0.000 1.139 306 T CB -0.153 68.822 68.868 0.178 0.000 0.871 306 T HN 0.119 nan 8.240 nan 0.000 0.454 307 L N 0.625 121.889 121.223 0.068 0.000 2.093 307 L HA 0.003 4.344 4.340 0.002 0.000 0.208 307 L C 2.963 179.863 176.870 0.050 0.000 1.085 307 L CA 0.839 55.742 54.840 0.105 0.000 0.755 307 L CB -0.580 41.536 42.059 0.094 0.000 0.904 307 L HN 0.199 nan 8.230 nan 0.000 0.435 308 V N -0.341 119.562 119.914 -0.019 0.000 2.427 308 V HA -0.249 3.872 4.120 0.002 0.000 0.248 308 V C 2.393 178.466 176.094 -0.036 0.000 1.051 308 V CA 1.149 63.439 62.300 -0.017 0.000 1.048 308 V CB -0.268 31.462 31.823 -0.156 0.000 0.666 308 V HN 0.250 nan 8.190 nan 0.000 0.456 309 L N -0.012 121.127 121.223 -0.140 0.000 2.093 309 L HA -0.131 4.210 4.340 0.002 0.000 0.208 309 L C 2.098 178.770 176.870 -0.331 0.000 1.085 309 L CA 1.813 56.457 54.840 -0.326 0.000 0.755 309 L CB -1.101 40.651 42.059 -0.513 0.000 0.904 309 L HN 0.333 nan 8.230 nan 0.000 0.435 310 D N -0.843 119.513 120.400 -0.074 0.000 2.144 310 D HA -0.070 4.571 4.640 0.002 0.000 0.200 310 D C 2.156 178.461 176.300 0.008 0.000 0.978 310 D CA 1.342 55.408 54.000 0.110 0.000 0.833 310 D CB 0.086 41.003 40.800 0.195 0.000 0.961 310 D HN 0.318 nan 8.370 nan 0.000 0.470 311 A N -0.910 121.880 122.820 -0.051 0.000 1.975 311 A HA 0.020 4.341 4.320 0.002 0.000 0.215 311 A C 0.041 177.360 177.584 -0.440 0.000 1.170 311 A CA 0.671 52.568 52.037 -0.233 0.000 0.656 311 A CB -0.022 18.839 19.000 -0.232 0.000 0.821 311 A HN 0.179 nan 8.150 nan 0.000 0.449 312 Y N -1.388 118.874 120.300 -0.063 0.000 2.421 312 Y HA 0.462 5.014 4.550 0.003 0.000 0.339 312 Y C 0.241 176.084 175.900 -0.094 0.000 0.996 312 Y CA -0.779 57.290 58.100 -0.051 0.000 1.046 312 Y CB 2.074 40.500 38.460 -0.057 0.000 1.226 312 Y HN -0.040 nan 8.280 nan 0.000 0.445 313 K N 1.625 122.053 120.400 0.047 0.000 2.618 313 K HA 0.239 4.560 4.320 0.002 0.000 0.207 313 K C -0.571 175.900 176.600 -0.214 0.000 1.058 313 K CA 0.028 56.261 56.287 -0.089 0.000 1.086 313 K CB 0.280 32.721 32.500 -0.099 0.000 0.827 313 K HN 0.738 nan 8.250 nan 0.000 0.481 314 H N 0.254 119.386 119.070 0.103 0.000 2.587 314 H HA 0.235 4.793 4.556 0.002 0.000 0.245 314 H C -0.530 174.859 175.328 0.102 0.000 1.238 314 H CA -0.500 55.608 56.048 0.100 0.000 0.963 314 H CB 0.528 30.363 29.762 0.123 0.000 1.904 314 H HN -0.032 nan 8.280 nan 0.000 0.584 315 I N 1.153 121.788 120.570 0.110 0.000 2.440 315 I HA 0.076 4.247 4.170 0.002 0.000 0.294 315 I C 0.251 176.402 176.117 0.056 0.000 0.995 315 I CA -0.338 60.977 61.300 0.025 0.000 1.306 315 I CB 1.402 39.300 38.000 -0.169 0.000 1.407 315 I HN 0.335 nan 8.210 nan 0.000 0.501 316 D N 5.935 126.423 120.400 0.147 0.000 2.441 316 D HA 0.269 4.911 4.640 0.002 0.000 0.231 316 D C 0.854 177.197 176.300 0.072 0.000 1.073 316 D CA -0.338 53.726 54.000 0.107 0.000 0.850 316 D CB 0.917 41.794 40.800 0.127 0.000 1.062 316 D HN 0.363 nan 8.370 nan 0.000 0.524 317 L N 2.408 123.556 121.223 -0.126 0.000 2.275 317 L HA -0.074 4.268 4.340 0.002 0.000 0.215 317 L C 1.208 177.992 176.870 -0.143 0.000 1.119 317 L CA 0.566 55.212 54.840 -0.324 0.000 0.790 317 L CB -0.014 41.509 42.059 -0.895 0.000 0.919 317 L HN 0.327 nan 8.230 nan 0.000 0.443 318 D N 0.249 120.670 120.400 0.034 0.000 2.221 318 D HA -0.148 4.493 4.640 0.002 0.000 0.204 318 D C 1.839 178.206 176.300 0.110 0.000 0.982 318 D CA 1.059 55.167 54.000 0.179 0.000 0.857 318 D CB 0.046 40.930 40.800 0.140 0.000 0.934 318 D HN 0.135 nan 8.370 nan 0.000 0.475 319 K N -0.129 120.321 120.400 0.083 0.000 2.374 319 K HA 0.161 4.482 4.320 0.002 0.000 0.196 319 K C 0.446 177.126 176.600 0.133 0.000 1.023 319 K CA -0.180 56.116 56.287 0.015 0.000 1.103 319 K CB 0.836 33.218 32.500 -0.196 0.000 0.848 319 K HN 0.211 nan 8.250 nan 0.000 0.528 320 L N 3.034 124.379 121.223 0.204 0.000 2.328 320 L HA 0.132 4.473 4.340 0.002 0.000 0.280 320 L C -0.587 176.351 176.870 0.114 0.000 1.111 320 L CA -0.227 54.722 54.840 0.182 0.000 0.909 320 L CB 0.269 42.347 42.059 0.033 0.000 1.277 320 L HN -0.214 nan 8.230 nan 0.000 0.433 321 K N 5.820 126.282 120.400 0.105 0.000 2.258 321 K HA 0.512 4.833 4.320 0.002 0.000 0.284 321 K C -0.583 176.064 176.600 0.078 0.000 1.051 321 K CA -0.265 56.065 56.287 0.072 0.000 0.923 321 K CB 1.886 34.405 32.500 0.031 0.000 1.046 321 K HN 0.489 nan 8.250 nan 0.000 0.474 322 I N 3.972 124.576 120.570 0.056 0.000 2.545 322 I HA 0.439 4.611 4.170 0.002 0.000 0.292 322 I C -0.296 175.842 176.117 0.036 0.000 1.040 322 I CA -0.716 60.608 61.300 0.039 0.000 1.068 322 I CB 1.728 39.705 38.000 -0.039 0.000 1.251 322 I HN 0.321 nan 8.210 nan 0.000 0.424 323 I N 5.104 125.680 120.570 0.010 0.000 2.468 323 I HA 0.681 4.853 4.170 0.002 0.000 0.285 323 I C -0.396 175.784 176.117 0.105 0.000 1.039 323 I CA -0.524 60.809 61.300 0.056 0.000 1.074 323 I CB 1.913 39.925 38.000 0.021 0.000 1.228 323 I HN 0.620 nan 8.210 nan 0.000 0.436 324 A N 5.414 128.369 122.820 0.224 0.000 2.365 324 A HA 0.697 5.018 4.320 0.002 0.000 0.318 324 A C -1.772 176.036 177.584 0.373 0.000 1.091 324 A CA -0.410 51.802 52.037 0.293 0.000 0.763 324 A CB 1.291 20.370 19.000 0.132 0.000 1.248 324 A HN 0.609 nan 8.150 nan 0.000 0.442 325 Y N 2.315 122.785 120.300 0.283 0.000 2.686 325 Y HA 0.480 5.032 4.550 0.003 0.000 0.331 325 Y C 0.979 176.889 175.900 0.018 0.000 0.996 325 Y CA 0.355 58.525 58.100 0.117 0.000 1.293 325 Y CB 0.574 39.038 38.460 0.007 0.000 1.092 325 Y HN 1.641 nan 8.280 nan 0.000 0.524 326 G N 4.399 113.285 108.800 0.143 0.000 2.596 326 G HA2 -0.428 3.533 3.960 0.002 0.000 0.304 326 G HA3 -0.428 3.533 3.960 0.002 0.000 0.304 326 G C 1.001 175.767 174.900 -0.224 0.000 1.189 326 G CA 0.751 45.871 45.100 0.035 0.000 0.986 326 G HN 0.665 nan 8.290 nan 0.000 0.548 327 D N 1.206 121.367 120.400 -0.397 0.000 2.317 327 D HA 0.043 4.684 4.640 0.002 0.000 0.211 327 D C 0.529 176.721 176.300 -0.180 0.000 0.966 327 D CA 1.070 54.549 54.000 -0.868 0.000 0.876 327 D CB -0.207 40.196 40.800 -0.662 0.000 0.927 327 D HN 0.331 nan 8.370 nan 0.000 0.519 328 D N 0.671 121.095 120.400 0.040 0.000 2.317 328 D HA 0.269 4.911 4.640 0.002 0.000 0.252 328 D C -1.071 175.470 176.300 0.402 0.000 1.174 328 D CA -0.360 53.778 54.000 0.231 0.000 0.866 328 D CB 1.602 42.499 40.800 0.161 0.000 1.127 328 D HN -0.109 nan 8.370 nan 0.000 0.467 329 V N 5.551 125.692 119.914 0.378 0.000 2.888 329 V HA 0.570 4.692 4.120 0.002 0.000 0.309 329 V C -1.200 174.962 176.094 0.115 0.000 1.114 329 V CA -0.815 61.649 62.300 0.275 0.000 0.940 329 V CB 2.132 34.080 31.823 0.209 0.000 1.021 329 V HN 0.556 nan 8.190 nan 0.000 0.426 330 I N 6.773 127.269 120.570 -0.123 0.000 2.647 330 I HA 0.797 4.969 4.170 0.002 0.000 0.295 330 I C -1.471 174.588 176.117 -0.097 0.000 1.078 330 I CA -0.678 60.463 61.300 -0.264 0.000 1.048 330 I CB 1.789 39.457 38.000 -0.554 0.000 1.239 330 I HN 0.777 nan 8.210 nan 0.000 0.421 331 F N 3.957 123.721 119.950 -0.310 0.000 2.711 331 F HA 0.827 5.355 4.527 0.002 0.000 0.313 331 F C -1.142 174.528 175.800 -0.216 0.000 1.141 331 F CA -0.766 57.093 58.000 -0.234 0.000 0.941 331 F CB 1.151 40.032 39.000 -0.199 0.000 1.349 331 F HN 0.400 nan 8.300 nan 0.000 0.464 332 S N 0.365 116.069 115.700 0.006 0.000 2.588 332 S HA 0.795 5.267 4.470 0.002 0.000 0.275 332 S C -2.168 172.488 174.600 0.093 0.000 1.130 332 S CA -0.618 57.541 58.200 -0.069 0.000 0.855 332 S CB 2.351 65.480 63.200 -0.119 0.000 1.116 332 S HN 1.143 nan 8.310 nan 0.000 0.472 333 Y N 1.213 121.425 120.300 -0.146 0.000 2.581 333 Y HA 0.485 5.036 4.550 0.002 0.000 0.345 333 Y C 1.186 176.958 175.900 -0.214 0.000 1.036 333 Y CA -1.393 56.589 58.100 -0.196 0.000 1.042 333 Y CB 1.863 40.150 38.460 -0.288 0.000 1.289 333 Y HN 0.925 nan 8.280 nan 0.000 0.471 334 K N 1.174 121.008 120.400 -0.944 0.000 2.211 334 K HA -0.093 4.229 4.320 0.002 0.000 0.204 334 K C -0.624 175.795 176.600 -0.301 0.000 1.047 334 K CA 1.794 57.739 56.287 -0.570 0.000 0.935 334 K CB -0.171 31.992 32.500 -0.561 0.000 0.728 334 K HN 0.543 nan 8.250 nan 0.000 0.452 335 Y N -1.240 118.889 120.300 -0.286 0.000 2.705 335 Y HA 0.463 5.015 4.550 0.003 0.000 0.332 335 Y C -0.813 175.089 175.900 0.004 0.000 1.157 335 Y CA -2.205 55.837 58.100 -0.096 0.000 1.091 335 Y CB 0.663 39.077 38.460 -0.077 0.000 1.301 335 Y HN -0.327 nan 8.280 nan 0.000 0.488 336 K N 1.771 122.339 120.400 0.281 0.000 2.416 336 K HA 0.241 4.563 4.320 0.002 0.000 0.283 336 K C -1.567 175.112 176.600 0.131 0.000 1.037 336 K CA 0.092 56.463 56.287 0.140 0.000 0.995 336 K CB 0.180 32.741 32.500 0.102 0.000 0.938 336 K HN 0.663 nan 8.250 nan 0.000 0.475 337 L N 3.039 124.267 121.223 0.008 0.000 2.333 337 L HA 0.274 4.616 4.340 0.002 0.000 0.269 337 L C -0.236 176.692 176.870 0.096 0.000 1.010 337 L CA -0.577 54.239 54.840 -0.040 0.000 0.818 337 L CB 1.378 43.330 42.059 -0.179 0.000 1.306 337 L HN 0.590 nan 8.230 nan 0.000 0.430 338 D N 1.497 122.039 120.400 0.237 0.000 2.347 338 D HA 0.233 4.874 4.640 0.002 0.000 0.235 338 D C 0.947 177.304 176.300 0.095 0.000 1.149 338 D CA -0.030 54.061 54.000 0.152 0.000 0.850 338 D CB 0.877 41.765 40.800 0.147 0.000 1.061 338 D HN 0.420 nan 8.370 nan 0.000 0.487 339 M N 2.050 121.672 119.600 0.037 0.000 2.229 339 M HA -0.111 4.370 4.480 0.002 0.000 0.264 339 M C 1.751 177.787 176.300 -0.439 0.000 1.063 339 M CA 1.042 56.350 55.300 0.014 0.000 1.114 339 M CB 0.002 32.709 32.600 0.178 0.000 1.387 339 M HN 0.529 nan 8.290 nan 0.000 0.420 340 E N 0.774 120.605 120.200 -0.615 0.000 2.077 340 E HA -0.179 4.173 4.350 0.002 0.000 0.193 340 E C 1.993 178.358 176.600 -0.392 0.000 0.989 340 E CA 1.343 57.256 56.400 -0.811 0.000 0.800 340 E CB 0.048 29.546 29.700 -0.336 0.000 0.746 340 E HN 0.463 nan 8.360 nan 0.000 0.452 341 A N 0.826 123.530 122.820 -0.193 0.000 1.908 341 A HA -0.182 4.140 4.320 0.002 0.000 0.218 341 A C 2.137 179.651 177.584 -0.117 0.000 1.181 341 A CA 1.460 53.411 52.037 -0.143 0.000 0.627 341 A CB -0.608 18.307 19.000 -0.142 0.000 0.818 341 A HN 0.334 nan 8.150 nan 0.000 0.445 342 I N -0.415 120.133 120.570 -0.036 0.000 2.315 342 I HA -0.212 3.960 4.170 0.002 0.000 0.248 342 I C 2.906 178.986 176.117 -0.061 0.000 1.117 342 I CA 0.923 62.250 61.300 0.044 0.000 1.404 342 I CB -0.266 37.876 38.000 0.237 0.000 1.071 342 I HN 0.337 nan 8.210 nan 0.000 0.419 343 A N 0.484 123.158 122.820 -0.242 0.000 1.930 343 A HA -0.218 4.103 4.320 0.002 0.000 0.217 343 A C 2.226 179.688 177.584 -0.204 0.000 1.175 343 A CA 1.602 53.402 52.037 -0.395 0.000 0.627 343 A CB -0.371 18.273 19.000 -0.593 0.000 0.815 343 A HN 0.167 nan 8.150 nan 0.000 0.443 344 K N 0.282 120.582 120.400 -0.167 0.000 2.097 344 K HA -0.089 4.232 4.320 0.002 0.000 0.206 344 K C 1.709 178.278 176.600 -0.052 0.000 1.049 344 K CA 1.294 57.525 56.287 -0.093 0.000 0.933 344 K CB -0.113 32.331 32.500 -0.095 0.000 0.717 344 K HN 0.440 nan 8.250 nan 0.000 0.442 345 E N -0.726 119.456 120.200 -0.031 0.000 2.401 345 E HA -0.077 4.275 4.350 0.002 0.000 0.199 345 E C 1.818 178.492 176.600 0.123 0.000 1.023 345 E CA 0.968 57.386 56.400 0.030 0.000 0.859 345 E CB -0.160 29.589 29.700 0.081 0.000 0.780 345 E HN 0.462 nan 8.360 nan 0.000 0.523 346 G N 1.014 109.883 108.800 0.114 0.000 2.430 346 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 346 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 346 G C 1.487 176.496 174.900 0.180 0.000 1.146 346 G CA 0.094 45.331 45.100 0.228 0.000 0.793 346 G HN 0.246 nan 8.290 nan 0.000 0.537 347 Q N 0.674 120.506 119.800 0.055 0.000 2.112 347 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 347 Q C 2.437 178.426 176.000 -0.019 0.000 0.987 347 Q CA 1.787 57.604 55.803 0.024 0.000 0.858 347 Q CB -0.237 28.495 28.738 -0.010 0.000 0.905 347 Q HN 0.697 nan 8.270 nan 0.000 0.420 348 K N -0.625 119.690 120.400 -0.141 0.000 2.283 348 K HA -0.138 4.184 4.320 0.002 0.000 0.202 348 K C 0.977 177.388 176.600 -0.315 0.000 1.048 348 K CA 1.319 57.442 56.287 -0.274 0.000 0.948 348 K CB -0.110 32.139 32.500 -0.417 0.000 0.742 348 K HN 0.189 nan 8.250 nan 0.000 0.458 349 Y N 0.515 120.847 120.300 0.053 0.000 2.500 349 Y HA 0.259 4.810 4.550 0.003 0.000 0.270 349 Y C 1.509 177.490 175.900 0.135 0.000 1.134 349 Y CA 0.134 58.278 58.100 0.073 0.000 1.293 349 Y CB 0.600 39.238 38.460 0.298 0.000 1.063 349 Y HN 0.338 nan 8.280 nan 0.000 0.534 350 G N -0.116 108.822 108.800 0.230 0.000 2.131 350 G HA2 -0.204 3.757 3.960 0.002 0.000 0.223 350 G HA3 -0.204 3.757 3.960 0.002 0.000 0.223 350 G C -0.371 174.655 174.900 0.210 0.000 0.990 350 G CA -0.400 44.817 45.100 0.195 0.000 0.671 350 G HN 0.035 nan 8.290 nan 0.000 0.521 351 L N 1.341 122.716 121.223 0.253 0.000 2.350 351 L HA 0.611 4.953 4.340 0.002 0.000 0.275 351 L C 0.636 177.611 176.870 0.175 0.000 1.099 351 L CA 0.230 55.211 54.840 0.235 0.000 0.808 351 L CB 1.027 43.265 42.059 0.297 0.000 1.149 351 L HN 0.109 nan 8.230 nan 0.000 0.442 352 T N 4.848 119.509 114.554 0.179 0.000 2.772 352 T HA 0.635 4.987 4.350 0.002 0.000 0.288 352 T C 0.096 174.840 174.700 0.073 0.000 0.994 352 T CA -0.178 61.987 62.100 0.109 0.000 0.951 352 T CB 0.843 69.770 68.868 0.099 0.000 0.933 352 T HN 0.263 nan 8.240 nan 0.000 0.447 353 I N 3.735 124.282 120.570 -0.039 0.000 2.418 353 I HA 0.421 4.593 4.170 0.002 0.000 0.287 353 I C 0.615 176.725 176.117 -0.012 0.000 1.008 353 I CA -0.670 60.511 61.300 -0.199 0.000 1.104 353 I CB 2.015 39.673 38.000 -0.570 0.000 1.264 353 I HN 0.625 nan 8.210 nan 0.000 0.438 354 T N 3.067 117.611 114.554 -0.016 0.000 2.940 354 T HA 0.617 4.968 4.350 0.002 0.000 0.288 354 T C -2.795 171.757 174.700 -0.248 0.000 1.045 354 T CA -2.546 59.511 62.100 -0.071 0.000 1.018 354 T CB 1.708 70.525 68.868 -0.085 0.000 1.151 354 T HN 0.099 nan 8.240 nan 0.000 0.529 355 P HA 0.332 nan 4.420 nan 0.000 0.268 355 P C -0.405 176.760 177.300 -0.226 0.000 1.208 355 P CA -0.261 62.375 63.100 -0.772 0.000 0.777 355 P CB 0.048 31.231 31.700 -0.862 0.000 0.875 356 A N 2.532 125.307 122.820 -0.075 0.000 2.483 356 A HA 0.161 4.483 4.320 0.002 0.000 0.238 356 A C 0.349 177.910 177.584 -0.038 0.000 1.070 356 A CA 0.065 52.099 52.037 -0.006 0.000 0.770 356 A CB -0.730 18.283 19.000 0.022 0.000 1.008 356 A HN 0.737 nan 8.150 nan 0.000 0.497 357 D N 0.581 120.972 120.400 -0.015 0.000 2.699 357 D HA -0.162 4.479 4.640 0.002 0.000 0.239 357 D C 0.066 176.340 176.300 -0.042 0.000 1.136 357 D CA 1.488 55.473 54.000 -0.025 0.000 0.668 357 D CB -1.561 39.227 40.800 -0.021 0.000 1.060 357 D HN 0.867 nan 8.370 nan 0.000 0.429 358 K N -1.600 118.771 120.400 -0.048 0.000 3.012 358 K HA -0.263 4.058 4.320 0.002 0.000 0.259 358 K C 0.356 176.912 176.600 -0.073 0.000 0.989 358 K CA 1.010 57.263 56.287 -0.056 0.000 0.728 358 K CB -1.066 31.412 32.500 -0.038 0.000 1.260 358 K HN 0.397 nan 8.250 nan 0.000 0.480 359 S N -0.820 114.819 115.700 -0.103 0.000 2.614 359 S HA 0.269 4.740 4.470 0.002 0.000 0.265 359 S C 1.332 175.853 174.600 -0.132 0.000 1.303 359 S CA -0.301 57.834 58.200 -0.109 0.000 1.000 359 S CB 1.488 64.614 63.200 -0.123 0.000 0.935 359 S HN 0.292 nan 8.310 nan 0.000 0.551 360 S N 1.003 116.643 115.700 -0.100 0.000 2.388 360 S HA 0.060 4.531 4.470 0.002 0.000 0.223 360 S C 0.515 175.051 174.600 -0.107 0.000 1.034 360 S CA 0.473 58.622 58.200 -0.085 0.000 0.963 360 S CB -0.155 63.017 63.200 -0.047 0.000 0.827 360 S HN 0.847 nan 8.310 nan 0.000 0.481 361 E N -0.056 120.081 120.200 -0.105 0.000 2.299 361 E HA 0.288 4.639 4.350 0.002 0.000 0.265 361 E C -1.495 175.035 176.600 -0.118 0.000 0.911 361 E CA -0.842 55.519 56.400 -0.066 0.000 0.789 361 E CB 0.634 30.339 29.700 0.008 0.000 1.246 361 E HN 0.147 nan 8.360 nan 0.000 0.427 362 F N 2.108 122.068 119.950 0.017 0.000 2.468 362 F HA 0.165 4.694 4.527 0.002 0.000 0.356 362 F C 0.802 176.612 175.800 0.017 0.000 1.167 362 F CA -0.070 57.946 58.000 0.027 0.000 1.135 362 F CB 0.555 39.581 39.000 0.044 0.000 1.197 362 F HN 0.281 nan 8.300 nan 0.000 0.569 363 K N 2.356 122.837 120.400 0.134 0.000 2.221 363 K HA 0.505 4.827 4.320 0.002 0.000 0.243 363 K C -0.604 176.026 176.600 0.049 0.000 0.968 363 K CA -1.016 55.315 56.287 0.073 0.000 0.846 363 K CB 1.574 34.089 32.500 0.024 0.000 1.141 363 K HN 0.351 nan 8.250 nan 0.000 0.434 364 E N 1.232 121.443 120.200 0.018 0.000 2.415 364 E HA 0.091 4.443 4.350 0.002 0.000 0.262 364 E C -0.655 175.910 176.600 -0.059 0.000 1.038 364 E CA -0.054 56.333 56.400 -0.022 0.000 0.921 364 E CB 0.613 30.298 29.700 -0.025 0.000 0.950 364 E HN 0.314 nan 8.360 nan 0.000 0.438 365 L N 2.480 123.634 121.223 -0.115 0.000 2.333 365 L HA 0.427 4.768 4.340 0.002 0.000 0.269 365 L C -0.459 176.280 176.870 -0.220 0.000 1.010 365 L CA -0.734 54.010 54.840 -0.161 0.000 0.818 365 L CB 1.650 43.582 42.059 -0.212 0.000 1.306 365 L HN 0.613 nan 8.230 nan 0.000 0.430 366 D N -1.455 118.812 120.400 -0.222 0.000 2.758 366 D HA 0.226 4.867 4.640 0.002 0.000 0.279 366 D C 0.059 176.151 176.300 -0.347 0.000 1.111 366 D CA -0.591 53.237 54.000 -0.288 0.000 1.109 366 D CB 0.532 41.254 40.800 -0.131 0.000 1.428 366 D HN 0.293 nan 8.370 nan 0.000 0.586 367 Y N -0.258 119.928 120.300 -0.189 0.000 2.574 367 Y HA 0.163 4.715 4.550 0.003 0.000 0.294 367 Y C 2.390 178.267 175.900 -0.038 0.000 1.142 367 Y CA 1.173 59.135 58.100 -0.231 0.000 1.314 367 Y CB -0.350 37.957 38.460 -0.255 0.000 0.991 367 Y HN 0.620 nan 8.280 nan 0.000 0.555 368 G N 0.521 109.377 108.800 0.093 0.000 2.422 368 G HA2 -0.247 3.715 3.960 0.002 0.000 0.218 368 G HA3 -0.247 3.715 3.960 0.002 0.000 0.218 368 G C 1.244 176.196 174.900 0.086 0.000 1.140 368 G CA 1.192 46.350 45.100 0.097 0.000 0.775 368 G HN 0.513 nan 8.290 nan 0.000 0.545 369 N N -1.145 117.580 118.700 0.042 0.000 2.118 369 N HA 0.106 4.847 4.740 0.002 0.000 0.226 369 N C 0.020 175.550 175.510 0.034 0.000 1.305 369 N CA -0.330 52.742 53.050 0.036 0.000 0.890 369 N CB 0.214 38.702 38.487 0.001 0.000 1.118 369 N HN 0.097 nan 8.380 nan 0.000 0.511 370 V N 1.188 121.108 119.914 0.010 0.000 2.775 370 V HA 0.422 4.544 4.120 0.002 0.000 0.299 370 V C -0.317 175.911 176.094 0.225 0.000 1.062 370 V CA 0.407 62.702 62.300 -0.009 0.000 1.063 370 V CB 1.072 32.739 31.823 -0.260 0.000 0.994 370 V HN 0.381 nan 8.190 nan 0.000 0.483 371 T N 6.963 121.648 114.554 0.217 0.000 2.887 371 T HA 0.646 4.997 4.350 0.002 0.000 0.288 371 T C -1.342 173.634 174.700 0.460 0.000 1.021 371 T CA -0.140 62.156 62.100 0.326 0.000 1.000 371 T CB 1.340 70.305 68.868 0.163 0.000 1.034 371 T HN 0.554 nan 8.240 nan 0.000 0.467 372 F N 3.204 123.356 119.950 0.337 0.000 2.605 372 F HA 0.423 4.951 4.527 0.002 0.000 0.320 372 F C -0.479 175.539 175.800 0.363 0.000 1.159 372 F CA -1.737 56.452 58.000 0.316 0.000 0.999 372 F CB 0.651 39.846 39.000 0.325 0.000 1.258 372 F HN 0.549 nan 8.300 nan 0.000 0.464 373 L N 6.711 127.770 121.223 -0.273 0.000 3.660 373 L HA -0.380 3.962 4.340 0.002 0.000 0.440 373 L C 0.838 177.630 176.870 -0.131 0.000 1.262 373 L CA 1.026 55.688 54.840 -0.297 0.000 0.837 373 L CB -1.602 40.225 42.059 -0.386 0.000 1.689 373 L HN 0.922 nan 8.230 nan 0.000 0.890 374 K N -3.297 117.046 120.400 -0.094 0.000 3.529 374 K HA -0.216 4.106 4.320 0.002 0.000 0.313 374 K C 0.487 176.973 176.600 -0.189 0.000 1.316 374 K CA 1.938 58.117 56.287 -0.180 0.000 0.988 374 K CB -0.679 31.613 32.500 -0.348 0.000 1.252 374 K HN 0.600 nan 8.250 nan 0.000 0.438 375 R N 0.359 120.842 120.500 -0.028 0.000 2.532 375 R HA 0.483 4.824 4.340 0.002 0.000 0.295 375 R C 0.723 177.105 176.300 0.136 0.000 0.968 375 R CA -0.115 55.967 56.100 -0.030 0.000 0.916 375 R CB 1.589 31.803 30.300 -0.144 0.000 1.124 375 R HN 0.176 nan 8.270 nan 0.000 0.463 376 G N 1.103 109.953 108.800 0.083 0.000 2.532 376 G HA2 0.507 4.468 3.960 0.002 0.000 0.291 376 G HA3 0.507 4.468 3.960 0.002 0.000 0.291 376 G C -1.029 174.003 174.900 0.220 0.000 1.349 376 G CA -0.527 44.720 45.100 0.245 0.000 1.038 376 G HN 0.380 nan 8.290 nan 0.000 0.518 377 F N -0.576 119.543 119.950 0.282 0.000 2.536 377 F HA 0.569 5.097 4.527 0.001 0.000 0.322 377 F C 0.352 176.276 175.800 0.205 0.000 1.144 377 F CA -0.814 57.373 58.000 0.313 0.000 0.924 377 F CB 2.423 41.572 39.000 0.248 0.000 1.181 377 F HN 0.233 nan 8.300 nan 0.000 0.438 378 R N 3.407 124.111 120.500 0.339 0.000 2.515 378 R HA 0.316 4.657 4.340 0.002 0.000 0.291 378 R C -1.132 175.342 176.300 0.289 0.000 1.046 378 R CA -0.651 55.597 56.100 0.246 0.000 0.914 378 R CB 1.736 32.123 30.300 0.145 0.000 1.191 378 R HN 0.783 nan 8.270 nan 0.000 0.435 379 Q N 1.869 121.808 119.800 0.233 0.000 2.361 379 Q HA -0.030 4.312 4.340 0.002 0.000 0.276 379 Q C -0.447 175.734 176.000 0.302 0.000 1.022 379 Q CA 0.388 56.325 55.803 0.223 0.000 0.898 379 Q CB 0.750 29.573 28.738 0.141 0.000 1.246 379 Q HN 0.470 nan 8.270 nan 0.000 0.410 380 D N 0.905 121.509 120.400 0.341 0.000 2.382 380 D HA -0.070 4.571 4.640 0.002 0.000 0.240 380 D C 0.438 176.905 176.300 0.278 0.000 1.146 380 D CA -0.021 54.258 54.000 0.466 0.000 0.897 380 D CB 0.790 41.894 40.800 0.507 0.000 1.197 380 D HN 0.418 nan 8.370 nan 0.000 0.432 381 D N 2.587 123.166 120.400 0.298 0.000 2.084 381 D HA -0.156 4.485 4.640 0.002 0.000 0.196 381 D C 1.379 177.719 176.300 0.067 0.000 0.985 381 D CA 1.002 55.101 54.000 0.166 0.000 0.826 381 D CB 0.040 40.949 40.800 0.181 0.000 0.978 381 D HN 0.355 nan 8.370 nan 0.000 0.456 382 K N 0.244 120.672 120.400 0.048 0.000 2.067 382 K HA -0.003 4.318 4.320 0.002 0.000 0.203 382 K C 0.567 176.880 176.600 -0.478 0.000 1.048 382 K CA 0.574 56.714 56.287 -0.246 0.000 0.954 382 K CB -0.344 31.928 32.500 -0.380 0.000 0.737 382 K HN 0.294 nan 8.250 nan 0.000 0.444 383 Y N 2.167 122.340 120.300 -0.211 0.000 2.721 383 Y HA 0.155 4.707 4.550 0.004 0.000 0.328 383 Y C 1.008 176.521 175.900 -0.644 0.000 1.003 383 Y CA -1.007 56.697 58.100 -0.661 0.000 1.275 383 Y CB 0.942 38.817 38.460 -0.975 0.000 1.097 383 Y HN 0.041 nan 8.280 nan 0.000 0.514 384 K N 0.278 120.495 120.400 -0.305 0.000 2.360 384 K HA -0.163 4.159 4.320 0.002 0.000 0.201 384 K C 0.805 177.378 176.600 -0.046 0.000 1.046 384 K CA 1.602 57.836 56.287 -0.088 0.000 0.945 384 K CB -0.595 31.913 32.500 0.014 0.000 0.750 384 K HN 0.607 nan 8.250 nan 0.000 0.464 385 F N 0.439 120.422 119.950 0.056 0.000 2.456 385 F HA 0.268 4.798 4.527 0.004 0.000 0.298 385 F C 0.394 176.173 175.800 -0.035 0.000 1.104 385 F CA -0.577 57.418 58.000 -0.008 0.000 1.435 385 F CB -0.520 38.452 39.000 -0.047 0.000 1.078 385 F HN -0.204 nan 8.300 nan 0.000 0.546 386 L N 3.389 124.514 121.223 -0.164 0.000 2.313 386 L HA 0.260 4.601 4.340 0.002 0.000 0.282 386 L C -0.295 176.686 176.870 0.184 0.000 1.092 386 L CA -0.523 54.248 54.840 -0.115 0.000 0.831 386 L CB 0.798 42.588 42.059 -0.448 0.000 1.159 386 L HN 0.017 nan 8.230 nan 0.000 0.442 387 I N 2.797 123.558 120.570 0.319 0.000 2.339 387 I HA 0.222 4.393 4.170 0.002 0.000 0.290 387 I C 0.219 176.591 176.117 0.426 0.000 0.994 387 I CA -0.612 60.912 61.300 0.373 0.000 1.191 387 I CB 0.933 39.154 38.000 0.368 0.000 1.343 387 I HN 0.512 nan 8.210 nan 0.000 0.458 388 H N 6.942 126.171 119.070 0.266 0.000 2.848 388 H HA 0.160 4.718 4.556 0.003 0.000 0.317 388 H C -2.025 173.142 175.328 -0.268 0.000 1.046 388 H CA -0.764 55.198 56.048 -0.144 0.000 1.470 388 H CB 0.361 29.968 29.762 -0.258 0.000 1.483 388 H HN 0.342 nan 8.280 nan 0.000 0.548 389 P HA 0.034 nan 4.420 nan 0.000 0.282 389 P C -0.513 176.379 177.300 -0.680 0.000 1.262 389 P CA -0.443 62.049 63.100 -1.014 0.000 0.773 389 P CB 1.028 31.793 31.700 -1.558 0.000 0.879 390 T N 5.159 119.492 114.554 -0.368 0.000 2.929 390 T HA 0.312 4.663 4.350 0.002 0.000 0.331 390 T C -0.541 174.068 174.700 -0.152 0.000 1.120 390 T CA -0.178 61.797 62.100 -0.208 0.000 0.973 390 T CB -0.692 68.121 68.868 -0.091 0.000 1.036 390 T HN 0.158 nan 8.240 nan 0.000 0.502 391 F N 6.961 126.736 119.950 -0.291 0.000 2.396 391 F HA 0.415 4.944 4.527 0.002 0.000 0.343 391 F C -1.806 173.865 175.800 -0.216 0.000 1.104 391 F CA -2.297 55.554 58.000 -0.248 0.000 1.161 391 F CB 0.970 39.813 39.000 -0.262 0.000 1.146 391 F HN 0.306 nan 8.300 nan 0.000 0.522 392 P HA -0.037 nan 4.420 nan 0.000 0.263 392 P C 0.835 177.982 177.300 -0.254 0.000 1.195 392 P CA 0.237 63.125 63.100 -0.352 0.000 0.762 392 P CB 1.003 32.458 31.700 -0.409 0.000 0.799 393 V N 3.546 123.293 119.914 -0.278 0.000 2.332 393 V HA -0.254 3.867 4.120 0.002 0.000 0.248 393 V C 2.500 178.234 176.094 -0.601 0.000 1.055 393 V CA 2.222 64.241 62.300 -0.468 0.000 1.038 393 V CB -1.050 30.492 31.823 -0.469 0.000 0.651 393 V HN 0.651 nan 8.190 nan 0.000 0.450 394 E N -0.274 119.716 120.200 -0.350 0.000 2.085 394 E HA -0.248 4.103 4.350 0.002 0.000 0.194 394 E C 2.216 178.762 176.600 -0.090 0.000 0.994 394 E CA 1.286 57.576 56.400 -0.183 0.000 0.801 394 E CB 0.001 29.650 29.700 -0.085 0.000 0.743 394 E HN 0.551 nan 8.360 nan 0.000 0.453 395 E N 0.339 120.478 120.200 -0.101 0.000 2.150 395 E HA -0.145 4.206 4.350 0.002 0.000 0.193 395 E C 2.153 178.806 176.600 0.089 0.000 0.985 395 E CA 0.695 57.100 56.400 0.009 0.000 0.814 395 E CB -0.110 29.573 29.700 -0.028 0.000 0.752 395 E HN 0.467 nan 8.360 nan 0.000 0.466 396 I N 0.227 120.806 120.570 0.015 0.000 2.252 396 I HA -0.260 3.911 4.170 0.002 0.000 0.245 396 I C 2.130 178.249 176.117 0.003 0.000 1.102 396 I CA 0.822 62.091 61.300 -0.051 0.000 1.385 396 I CB -0.275 37.576 38.000 -0.248 0.000 1.064 396 I HN 0.039 nan 8.210 nan 0.000 0.414 397 Y N 1.110 121.356 120.300 -0.091 0.000 2.181 397 Y HA -0.224 4.327 4.550 0.003 0.000 0.288 397 Y C 2.580 178.472 175.900 -0.014 0.000 1.146 397 Y CA 1.069 59.110 58.100 -0.099 0.000 1.164 397 Y CB -0.926 37.575 38.460 0.068 0.000 0.982 397 Y HN 0.226 nan 8.280 nan 0.000 0.515 398 E N -0.626 119.705 120.200 0.218 0.000 2.107 398 E HA -0.141 4.210 4.350 0.002 0.000 0.191 398 E C 2.523 179.292 176.600 0.282 0.000 0.982 398 E CA 1.181 57.721 56.400 0.233 0.000 0.809 398 E CB -0.155 29.653 29.700 0.180 0.000 0.756 398 E HN 0.224 nan 8.360 nan 0.000 0.459 399 S N 0.281 116.108 115.700 0.213 0.000 2.368 399 S HA -0.142 4.329 4.470 0.002 0.000 0.225 399 S C 2.012 176.818 174.600 0.343 0.000 1.030 399 S CA 0.969 59.327 58.200 0.263 0.000 0.999 399 S CB -0.209 63.113 63.200 0.203 0.000 0.844 399 S HN 0.372 nan 8.310 nan 0.000 0.459 400 I N 0.927 121.581 120.570 0.139 0.000 2.614 400 I HA -0.055 4.116 4.170 0.002 0.000 0.258 400 I C 2.220 178.496 176.117 0.265 0.000 1.189 400 I CA 0.879 62.212 61.300 0.056 0.000 1.462 400 I CB -0.089 37.718 38.000 -0.321 0.000 1.092 400 I HN 0.264 nan 8.210 nan 0.000 0.442 401 R N -0.467 120.197 120.500 0.273 0.000 2.316 401 R HA -0.059 4.282 4.340 0.002 0.000 0.202 401 R C -0.688 175.680 176.300 0.113 0.000 1.029 401 R CA 0.666 56.893 56.100 0.212 0.000 1.018 401 R CB -0.032 30.320 30.300 0.086 0.000 0.888 401 R HN 0.252 nan 8.270 nan 0.000 0.471 402 W N -0.740 120.729 121.300 0.280 0.000 3.033 402 W HA 0.346 5.007 4.660 0.002 0.000 0.336 402 W C -0.599 176.024 176.519 0.173 0.000 1.173 402 W CA -0.602 56.874 57.345 0.218 0.000 1.185 402 W CB 1.545 31.108 29.460 0.171 0.000 1.425 402 W HN -0.296 nan 8.180 nan 0.000 0.536 403 T N -0.266 114.487 114.554 0.332 0.000 2.906 403 T HA 0.388 4.740 4.350 0.002 0.000 0.295 403 T C 0.233 175.011 174.700 0.129 0.000 1.061 403 T CA -1.080 61.116 62.100 0.161 0.000 1.000 403 T CB 2.566 71.510 68.868 0.126 0.000 1.103 403 T HN 0.379 nan 8.240 nan 0.000 0.486 404 K N -0.062 120.365 120.400 0.046 0.000 2.361 404 K HA 0.215 4.537 4.320 0.002 0.000 0.194 404 K C 0.134 176.753 176.600 0.031 0.000 1.032 404 K CA 0.142 56.454 56.287 0.041 0.000 1.048 404 K CB 0.310 32.816 32.500 0.011 0.000 0.842 404 K HN 0.285 nan 8.250 nan 0.000 0.526 405 K N 0.439 120.854 120.400 0.025 0.000 2.690 405 K HA 0.180 4.502 4.320 0.002 0.000 0.264 405 K C -2.671 173.952 176.600 0.039 0.000 1.040 405 K CA -1.507 54.797 56.287 0.028 0.000 0.946 405 K CB 1.445 33.956 32.500 0.019 0.000 1.268 405 K HN -0.300 nan 8.250 nan 0.000 0.473 406 P HA -0.104 nan 4.420 nan 0.000 0.219 406 P C 0.510 177.838 177.300 0.047 0.000 1.146 406 P CA 0.983 64.108 63.100 0.043 0.000 0.808 406 P CB 0.407 32.118 31.700 0.019 0.000 0.779 407 S N -0.061 115.662 115.700 0.039 0.000 2.399 407 S HA -0.171 4.300 4.470 0.002 0.000 0.231 407 S C 1.436 176.069 174.600 0.055 0.000 1.022 407 S CA 1.046 59.270 58.200 0.040 0.000 0.983 407 S CB -0.777 62.441 63.200 0.031 0.000 0.803 407 S HN 0.496 nan 8.310 nan 0.000 0.480 408 Q N -0.244 119.593 119.800 0.062 0.000 2.296 408 Q HA 0.317 4.659 4.340 0.002 0.000 0.273 408 Q C 1.058 177.134 176.000 0.126 0.000 0.900 408 Q CA -0.221 55.629 55.803 0.078 0.000 0.993 408 Q CB -0.043 28.728 28.738 0.056 0.000 1.132 408 Q HN 0.230 nan 8.270 nan 0.000 0.439 409 M N 0.562 120.247 119.600 0.142 0.000 2.200 409 M HA -0.127 4.355 4.480 0.002 0.000 0.265 409 M C 1.967 178.389 176.300 0.204 0.000 1.066 409 M CA 1.642 57.069 55.300 0.211 0.000 1.127 409 M CB -0.355 32.359 32.600 0.190 0.000 1.379 409 M HN 0.501 nan 8.290 nan 0.000 0.420 410 Q N 0.737 120.628 119.800 0.152 0.000 2.124 410 Q HA -0.191 4.151 4.340 0.002 0.000 0.202 410 Q C 1.525 177.610 176.000 0.141 0.000 0.977 410 Q CA 2.082 57.968 55.803 0.138 0.000 0.850 410 Q CB -0.031 28.781 28.738 0.123 0.000 0.901 410 Q HN 0.476 nan 8.270 nan 0.000 0.429 411 E N -1.102 119.184 120.200 0.144 0.000 2.072 411 E HA -0.147 4.204 4.350 0.002 0.000 0.190 411 E C 1.836 178.543 176.600 0.178 0.000 0.982 411 E CA 1.211 57.694 56.400 0.139 0.000 0.803 411 E CB -0.334 29.430 29.700 0.107 0.000 0.755 411 E HN 0.480 nan 8.360 nan 0.000 0.453 412 H N 0.398 119.516 119.070 0.079 0.000 2.319 412 H HA -0.077 4.480 4.556 0.002 0.000 0.299 412 H C 1.839 177.213 175.328 0.076 0.000 1.092 412 H CA 1.613 57.707 56.048 0.076 0.000 1.302 412 H CB -0.378 29.444 29.762 0.099 0.000 1.373 412 H HN 0.020 nan 8.280 nan 0.000 0.497 413 V N 0.173 120.096 119.914 0.015 0.000 2.427 413 V HA -0.168 3.954 4.120 0.002 0.000 0.248 413 V C 2.682 178.782 176.094 0.010 0.000 1.051 413 V CA 1.362 63.608 62.300 -0.089 0.000 1.048 413 V CB -0.671 31.100 31.823 -0.086 0.000 0.666 413 V HN 0.260 nan 8.190 nan 0.000 0.456 414 L N -0.095 121.171 121.223 0.071 0.000 2.046 414 L HA -0.129 4.213 4.340 0.002 0.000 0.208 414 L C 2.621 179.621 176.870 0.217 0.000 1.077 414 L CA 1.914 56.831 54.840 0.128 0.000 0.747 414 L CB -0.707 41.460 42.059 0.180 0.000 0.896 414 L HN 0.250 nan 8.230 nan 0.000 0.432 415 S N -0.852 114.942 115.700 0.157 0.000 2.370 415 S HA -0.143 4.328 4.470 0.002 0.000 0.226 415 S C 1.913 176.538 174.600 0.042 0.000 1.033 415 S CA 1.324 59.590 58.200 0.110 0.000 1.011 415 S CB -0.298 62.941 63.200 0.065 0.000 0.852 415 S HN 0.375 nan 8.310 nan 0.000 0.457 416 L N 0.435 121.658 121.223 -0.001 0.000 2.093 416 L HA -0.148 4.194 4.340 0.002 0.000 0.208 416 L C 2.553 179.435 176.870 0.020 0.000 1.085 416 L CA 0.828 55.634 54.840 -0.057 0.000 0.755 416 L CB -0.776 41.256 42.059 -0.045 0.000 0.904 416 L HN 0.430 nan 8.230 nan 0.000 0.435 417 C N -1.089 118.318 119.300 0.178 0.000 2.429 417 C HA -0.166 4.295 4.460 0.002 0.000 0.277 417 C C 2.739 177.807 174.990 0.130 0.000 1.262 417 C CA 0.329 59.515 59.018 0.280 0.000 1.733 417 C CB -1.185 26.677 27.740 0.204 0.000 2.010 417 C HN 0.495 nan 8.230 nan 0.000 0.483 418 H N -0.202 118.938 119.070 0.117 0.000 2.457 418 H HA -0.048 4.510 4.556 0.003 0.000 0.294 418 H C 1.980 177.362 175.328 0.089 0.000 1.064 418 H CA 1.171 57.316 56.048 0.161 0.000 1.330 418 H CB -0.028 29.779 29.762 0.074 0.000 1.395 418 H HN 0.317 nan 8.280 nan 0.000 0.541 419 L N -0.169 121.066 121.223 0.021 0.000 2.095 419 L HA -0.091 4.251 4.340 0.002 0.000 0.204 419 L C 2.546 179.316 176.870 -0.166 0.000 1.080 419 L CA 1.071 55.815 54.840 -0.159 0.000 0.759 419 L CB -0.747 41.053 42.059 -0.432 0.000 0.914 419 L HN 0.181 nan 8.230 nan 0.000 0.439 420 M N -0.476 119.036 119.600 -0.146 0.000 2.132 420 M HA -0.195 4.286 4.480 0.002 0.000 0.263 420 M C 2.109 178.352 176.300 -0.096 0.000 1.065 420 M CA 1.532 56.733 55.300 -0.166 0.000 1.122 420 M CB -0.767 31.654 32.600 -0.297 0.000 1.365 420 M HN 0.463 nan 8.290 nan 0.000 0.411 421 W N -0.640 120.486 121.300 -0.289 0.000 2.392 421 W HA -0.175 4.486 4.660 0.001 0.000 0.279 421 W C 1.348 177.646 176.519 -0.370 0.000 1.225 421 W CA 1.053 58.104 57.345 -0.491 0.000 1.233 421 W CB -1.753 27.062 29.460 -1.076 0.000 1.122 421 W HN 0.323 nan 8.180 nan 0.000 0.561 422 H N 1.380 119.692 119.070 -1.263 0.000 2.489 422 H HA -0.102 4.455 4.556 0.002 0.000 0.295 422 H C 1.390 176.313 175.328 -0.675 0.000 1.082 422 H CA 1.513 56.805 56.048 -1.259 0.000 1.295 422 H CB -0.440 28.685 29.762 -1.062 0.000 1.380 422 H HN 0.283 nan 8.280 nan 0.000 0.548 423 N N 0.327 118.857 118.700 -0.284 0.000 2.521 423 N HA 0.052 4.793 4.740 0.002 0.000 0.188 423 N C 0.822 176.269 175.510 -0.104 0.000 1.146 423 N CA 0.851 53.801 53.050 -0.166 0.000 0.893 423 N CB 0.896 39.311 38.487 -0.121 0.000 0.975 423 N HN 0.412 nan 8.380 nan 0.000 0.451 424 G N 0.596 109.359 108.800 -0.062 0.000 2.484 424 G HA2 -0.116 3.846 3.960 0.002 0.000 0.685 424 G HA3 -0.116 3.846 3.960 0.002 0.000 0.685 424 G C -2.326 172.584 174.900 0.018 0.000 1.294 424 G CA -0.642 44.451 45.100 -0.011 0.000 0.879 424 G HN -0.139 nan 8.290 nan 0.000 0.646 425 P HA -0.082 nan 4.420 nan 0.000 0.217 425 P C 1.640 178.869 177.300 -0.119 0.000 1.151 425 P CA 1.922 64.688 63.100 -0.556 0.000 0.828 425 P CB 0.033 31.192 31.700 -0.901 0.000 0.788 426 E N 0.831 120.981 120.200 -0.085 0.000 2.051 426 E HA -0.160 4.191 4.350 0.002 0.000 0.192 426 E C 2.220 178.846 176.600 0.044 0.000 0.991 426 E CA 1.196 57.585 56.400 -0.019 0.000 0.799 426 E CB -1.301 28.386 29.700 -0.023 0.000 0.748 426 E HN 0.279 nan 8.360 nan 0.000 0.449 427 I N 0.006 120.616 120.570 0.066 0.000 2.394 427 I HA -0.212 3.960 4.170 0.002 0.000 0.251 427 I C 2.567 178.797 176.117 0.190 0.000 1.136 427 I CA 1.097 62.462 61.300 0.107 0.000 1.425 427 I CB -0.321 37.713 38.000 0.056 0.000 1.079 427 I HN 0.052 nan 8.210 nan 0.000 0.425 428 Y N 1.733 122.091 120.300 0.097 0.000 2.263 428 Y HA -0.175 4.376 4.550 0.003 0.000 0.292 428 Y C 2.434 178.450 175.900 0.194 0.000 1.130 428 Y CA 1.313 59.525 58.100 0.187 0.000 1.179 428 Y CB 0.180 38.798 38.460 0.263 0.000 0.998 428 Y HN -0.115 nan 8.280 nan 0.000 0.532 429 K N 0.439 120.899 120.400 0.101 0.000 2.097 429 K HA -0.199 4.122 4.320 0.002 0.000 0.205 429 K C 1.638 178.223 176.600 -0.024 0.000 1.050 429 K CA 1.746 58.031 56.287 -0.003 0.000 0.938 429 K CB -0.737 31.773 32.500 0.016 0.000 0.718 429 K HN 0.512 nan 8.250 nan 0.000 0.442 430 D N -0.268 120.154 120.400 0.038 0.000 2.117 430 D HA -0.182 4.460 4.640 0.002 0.000 0.197 430 D C 1.789 178.143 176.300 0.089 0.000 0.987 430 D CA 0.722 54.752 54.000 0.050 0.000 0.829 430 D CB -0.055 40.800 40.800 0.093 0.000 0.961 430 D HN 0.084 nan 8.370 nan 0.000 0.460 431 F N 1.511 121.442 119.950 -0.031 0.000 2.102 431 F HA -0.060 4.469 4.527 0.002 0.000 0.298 431 F C 2.096 177.820 175.800 -0.127 0.000 1.105 431 F CA 1.468 59.471 58.000 0.006 0.000 1.239 431 F CB -0.346 38.625 39.000 -0.048 0.000 0.991 431 F HN 0.012 nan 8.300 nan 0.000 0.474 432 E N -0.836 119.190 120.200 -0.290 0.000 2.077 432 E HA -0.182 4.170 4.350 0.002 0.000 0.193 432 E C 2.098 178.549 176.600 -0.249 0.000 0.989 432 E CA 1.853 58.031 56.400 -0.369 0.000 0.800 432 E CB -0.358 29.143 29.700 -0.331 0.000 0.746 432 E HN 0.369 nan 8.360 nan 0.000 0.452 433 T N 1.334 115.785 114.554 -0.173 0.000 2.777 433 T HA -0.123 4.229 4.350 0.002 0.000 0.266 433 T C 1.731 176.328 174.700 -0.171 0.000 1.040 433 T CA 1.076 63.093 62.100 -0.138 0.000 1.141 433 T CB -0.073 68.734 68.868 -0.102 0.000 0.868 433 T HN 0.096 nan 8.240 nan 0.000 0.444 434 K N 0.600 120.862 120.400 -0.230 0.000 2.097 434 K HA 0.070 4.391 4.320 0.002 0.000 0.205 434 K C 2.210 178.648 176.600 -0.271 0.000 1.050 434 K CA 1.008 57.082 56.287 -0.354 0.000 0.938 434 K CB -0.297 31.796 32.500 -0.679 0.000 0.718 434 K HN 0.324 nan 8.250 nan 0.000 0.442 435 I N 0.862 121.274 120.570 -0.263 0.000 2.286 435 I HA -0.238 3.934 4.170 0.002 0.000 0.248 435 I C 1.815 177.927 176.117 -0.008 0.000 1.115 435 I CA 1.212 62.387 61.300 -0.209 0.000 1.392 435 I CB -0.061 37.635 38.000 -0.507 0.000 1.065 435 I HN 0.084 nan 8.210 nan 0.000 0.418 436 R N 0.227 120.679 120.500 -0.080 0.000 2.335 436 R HA 0.045 4.386 4.340 0.002 0.000 0.223 436 R C 1.980 178.260 176.300 -0.033 0.000 0.940 436 R CA 0.628 56.704 56.100 -0.039 0.000 1.086 436 R CB -0.016 30.246 30.300 -0.064 0.000 1.073 436 R HN 0.390 nan 8.270 nan 0.000 0.504 437 S N -1.068 114.608 115.700 -0.040 0.000 2.496 437 S HA 0.066 4.538 4.470 0.002 0.000 0.224 437 S C 0.887 175.472 174.600 -0.026 0.000 0.996 437 S CA -0.173 57.998 58.200 -0.048 0.000 0.927 437 S CB 0.327 63.475 63.200 -0.087 0.000 0.774 437 S HN -0.083 nan 8.310 nan 0.000 0.524 438 V N 2.478 122.396 119.914 0.008 0.000 2.769 438 V HA 0.434 4.556 4.120 0.002 0.000 0.312 438 V C 1.426 177.516 176.094 -0.008 0.000 1.058 438 V CA -0.095 62.197 62.300 -0.014 0.000 0.952 438 V CB 1.791 33.588 31.823 -0.043 0.000 1.019 438 V HN 0.473 nan 8.190 nan 0.000 0.445 439 S N 2.286 117.968 115.700 -0.030 0.000 2.453 439 S HA -0.075 4.397 4.470 0.002 0.000 0.231 439 S C 1.775 176.365 174.600 -0.017 0.000 1.005 439 S CA 0.978 59.166 58.200 -0.020 0.000 0.949 439 S CB -0.248 62.937 63.200 -0.026 0.000 0.774 439 S HN 0.988 nan 8.310 nan 0.000 0.510 440 A N 1.662 124.452 122.820 -0.050 0.000 1.969 440 A HA 0.268 4.589 4.320 0.002 0.000 0.218 440 A C 2.294 179.900 177.584 0.037 0.000 1.169 440 A CA 1.340 53.346 52.037 -0.052 0.000 0.635 440 A CB -1.494 17.408 19.000 -0.164 0.000 0.810 440 A HN 0.647 nan 8.150 nan 0.000 0.445 441 G N -0.931 107.935 108.800 0.111 0.000 2.464 441 G HA2 -0.109 3.852 3.960 0.002 0.000 0.217 441 G HA3 -0.109 3.852 3.960 0.002 0.000 0.217 441 G C 1.688 176.642 174.900 0.091 0.000 1.138 441 G CA 0.565 45.803 45.100 0.230 0.000 0.793 441 G HN 0.528 nan 8.290 nan 0.000 0.539 442 R N 0.412 120.943 120.500 0.051 0.000 2.120 442 R HA -0.000 4.341 4.340 0.002 0.000 0.234 442 R C 2.854 179.175 176.300 0.035 0.000 1.123 442 R CA 1.144 57.260 56.100 0.026 0.000 0.975 442 R CB -0.213 30.094 30.300 0.012 0.000 0.866 442 R HN 0.340 nan 8.270 nan 0.000 0.446 443 A N 0.830 123.675 122.820 0.042 0.000 2.066 443 A HA 0.036 4.357 4.320 0.002 0.000 0.218 443 A C 0.950 178.576 177.584 0.069 0.000 1.157 443 A CA 0.492 52.556 52.037 0.046 0.000 0.670 443 A CB -0.151 18.871 19.000 0.036 0.000 0.804 443 A HN 0.091 nan 8.150 nan 0.000 0.453 444 L N -1.250 120.021 121.223 0.080 0.000 2.418 444 L HA 0.228 4.569 4.340 0.002 0.000 0.265 444 L C 0.255 177.197 176.870 0.120 0.000 1.143 444 L CA -0.877 54.023 54.840 0.100 0.000 0.809 444 L CB 0.348 42.461 42.059 0.090 0.000 1.124 444 L HN 0.393 nan 8.230 nan 0.000 0.456 445 Y N 3.632 123.949 120.300 0.028 0.000 2.480 445 Y HA 0.257 4.808 4.550 0.002 0.000 0.341 445 Y C -0.351 175.559 175.900 0.017 0.000 1.031 445 Y CA -0.641 57.471 58.100 0.020 0.000 1.295 445 Y CB 0.105 38.579 38.460 0.024 0.000 1.162 445 Y HN 0.187 nan 8.280 nan 0.000 0.523 446 I N 9.878 130.147 120.570 -0.502 0.000 2.354 446 I HA 0.270 4.442 4.170 0.002 0.000 0.286 446 I C -2.360 173.318 176.117 -0.732 0.000 1.007 446 I CA -2.735 58.245 61.300 -0.534 0.000 1.167 446 I CB 1.127 38.963 38.000 -0.275 0.000 1.320 446 I HN 0.512 nan 8.210 nan 0.000 0.458 447 P HA 0.212 nan 4.420 nan 0.000 0.268 447 P C -2.587 174.662 177.300 -0.084 0.000 1.204 447 P CA -1.110 61.704 63.100 -0.476 0.000 0.768 447 P CB -0.164 31.321 31.700 -0.358 0.000 0.842 448 P HA 0.001 nan 4.420 nan 0.000 0.274 448 P C 0.642 177.953 177.300 0.017 0.000 1.237 448 P CA -0.217 62.941 63.100 0.098 0.000 0.793 448 P CB 0.663 32.407 31.700 0.073 0.000 0.977 449 Y N 1.414 121.711 120.300 -0.005 0.000 2.151 449 Y HA -0.252 4.299 4.550 0.003 0.000 0.284 449 Y C 2.456 178.181 175.900 -0.292 0.000 1.166 449 Y CA 2.112 60.076 58.100 -0.227 0.000 1.163 449 Y CB -0.175 38.274 38.460 -0.018 0.000 0.974 449 Y HN 0.410 nan 8.280 nan 0.000 0.511 450 E N 0.063 120.272 120.200 0.015 0.000 2.110 450 E HA -0.220 4.131 4.350 0.002 0.000 0.193 450 E C 2.127 178.633 176.600 -0.157 0.000 0.988 450 E CA 1.299 57.685 56.400 -0.024 0.000 0.804 450 E CB -0.302 29.441 29.700 0.072 0.000 0.745 450 E HN 0.535 nan 8.360 nan 0.000 0.458 451 L N 0.641 121.760 121.223 -0.173 0.000 2.109 451 L HA -0.132 4.209 4.340 0.002 0.000 0.207 451 L C 2.217 178.899 176.870 -0.313 0.000 1.086 451 L CA 0.972 55.718 54.840 -0.156 0.000 0.760 451 L CB -0.406 41.609 42.059 -0.072 0.000 0.910 451 L HN 0.123 nan 8.230 nan 0.000 0.437 452 L N -0.106 120.727 121.223 -0.650 0.000 2.046 452 L HA -0.172 4.169 4.340 0.002 0.000 0.208 452 L C 2.769 178.863 176.870 -1.293 0.000 1.077 452 L CA 1.719 55.876 54.840 -1.140 0.000 0.747 452 L CB -1.270 39.606 42.059 -1.971 0.000 0.896 452 L HN 0.384 nan 8.230 nan 0.000 0.432 453 R N -1.658 118.085 120.500 -1.262 0.000 2.092 453 R HA -0.175 4.166 4.340 0.002 0.000 0.231 453 R C 2.468 178.477 176.300 -0.484 0.000 1.119 453 R CA 1.039 56.606 56.100 -0.888 0.000 0.970 453 R CB -0.223 29.735 30.300 -0.571 0.000 0.864 453 R HN 0.461 nan 8.270 nan 0.000 0.440 454 H N 0.226 119.107 119.070 -0.315 0.000 2.395 454 H HA -0.092 4.466 4.556 0.003 0.000 0.299 454 H C 1.700 177.028 175.328 0.001 0.000 1.070 454 H CA 1.648 57.665 56.048 -0.050 0.000 1.356 454 H CB 0.216 29.980 29.762 0.002 0.000 1.401 454 H HN 0.358 nan 8.280 nan 0.000 0.524 455 E N -0.257 119.950 120.200 0.011 0.000 2.110 455 E HA -0.194 4.158 4.350 0.002 0.000 0.193 455 E C 2.133 178.789 176.600 0.092 0.000 0.988 455 E CA 1.058 57.480 56.400 0.037 0.000 0.804 455 E CB -0.287 29.428 29.700 0.024 0.000 0.745 455 E HN 0.462 nan 8.360 nan 0.000 0.458 456 W N 0.477 121.712 121.300 -0.109 0.000 2.379 456 W HA -0.207 4.456 4.660 0.005 0.000 0.307 456 W C 1.684 178.341 176.519 0.230 0.000 1.200 456 W CA 1.465 58.850 57.345 0.067 0.000 1.297 456 W CB -0.724 28.861 29.460 0.207 0.000 1.140 456 W HN 0.136 nan 8.180 nan 0.000 0.507 457 Y N 1.119 121.505 120.300 0.145 0.000 2.151 457 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 457 Y C 2.318 178.192 175.900 -0.043 0.000 1.166 457 Y CA 1.900 59.963 58.100 -0.062 0.000 1.163 457 Y CB -1.333 37.062 38.460 -0.108 0.000 0.974 457 Y HN 0.181 nan 8.280 nan 0.000 0.511 458 E N -0.431 119.808 120.200 0.066 0.000 2.427 458 E HA -0.125 4.227 4.350 0.002 0.000 0.196 458 E C 1.994 178.594 176.600 -0.001 0.000 1.028 458 E CA 0.202 56.602 56.400 -0.001 0.000 0.864 458 E CB -0.037 29.632 29.700 -0.052 0.000 0.813 458 E HN 0.400 nan 8.360 nan 0.000 0.514 459 K N 0.188 120.564 120.400 -0.040 0.000 2.228 459 K HA -0.008 4.314 4.320 0.002 0.000 0.202 459 K C 0.496 176.973 176.600 -0.205 0.000 1.051 459 K CA 0.293 56.495 56.287 -0.141 0.000 0.960 459 K CB 0.124 32.498 32.500 -0.210 0.000 0.743 459 K HN -0.052 nan 8.250 nan 0.000 0.458 460 F N 0.000 119.867 119.950 -0.138 0.000 2.286 460 F HA 0.000 4.527 4.527 0.001 0.000 0.279 460 F CA 0.000 57.922 58.000 -0.130 0.000 1.383 460 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 460 F HN 0.000 nan 8.300 nan 0.000 0.574