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 1pmm_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 K N 1.211 121.607 120.400 -0.006 0.000 2.057 4 K HA -0.129 4.174 4.320 -0.027 0.000 0.207 4 K C 1.692 178.285 176.600 -0.011 0.000 1.049 4 K CA 1.695 57.977 56.287 -0.009 0.000 0.931 4 K CB 0.098 32.593 32.500 -0.009 0.000 0.714 4 K HN 0.147 nan 8.250 nan 0.000 0.440 5 Q N 0.468 120.261 119.800 -0.011 0.000 2.096 5 Q HA -0.159 4.165 4.340 -0.027 0.000 0.204 5 Q C 2.195 178.187 176.000 -0.014 0.000 0.982 5 Q CA 1.464 57.258 55.803 -0.014 0.000 0.850 5 Q CB -0.555 28.177 28.738 -0.011 0.000 0.901 5 Q HN 0.283 nan 8.270 nan 0.000 0.422 6 V N 1.206 121.114 119.914 -0.010 0.000 2.453 6 V HA -0.200 3.904 4.120 -0.027 0.000 0.247 6 V C 2.386 178.475 176.094 -0.010 0.000 1.048 6 V CA 2.382 64.676 62.300 -0.009 0.000 1.049 6 V CB -0.634 31.186 31.823 -0.006 0.000 0.672 6 V HN 0.632 nan 8.190 nan 0.000 0.457 7 T N -2.925 111.623 114.554 -0.009 0.000 2.821 7 T HA -0.177 4.157 4.350 -0.027 0.000 0.267 7 T C 1.632 176.325 174.700 -0.011 0.000 1.046 7 T CA 1.492 63.586 62.100 -0.009 0.000 1.139 7 T CB -0.572 68.292 68.868 -0.007 0.000 0.871 7 T HN 0.453 nan 8.240 nan 0.000 0.454 8 D N 1.159 121.550 120.400 -0.015 0.000 2.117 8 D HA -0.003 4.620 4.640 -0.027 0.000 0.197 8 D C 1.959 178.247 176.300 -0.021 0.000 0.987 8 D CA 0.593 54.581 54.000 -0.019 0.000 0.829 8 D CB -0.502 40.283 40.800 -0.026 0.000 0.961 8 D HN 0.271 nan 8.370 nan 0.000 0.460 9 L N 0.947 122.158 121.223 -0.020 0.000 2.093 9 L HA -0.070 4.254 4.340 -0.027 0.000 0.208 9 L C 2.193 179.054 176.870 -0.015 0.000 1.085 9 L CA 1.525 56.353 54.840 -0.019 0.000 0.755 9 L CB -0.413 41.636 42.059 -0.016 0.000 0.904 9 L HN -0.119 nan 8.230 nan 0.000 0.435 10 R N -1.047 119.446 120.500 -0.012 0.000 2.083 10 R HA -0.155 4.169 4.340 -0.027 0.000 0.237 10 R C 2.164 178.457 176.300 -0.011 0.000 1.137 10 R CA 1.828 57.922 56.100 -0.010 0.000 0.951 10 R CB -0.286 30.009 30.300 -0.008 0.000 0.851 10 R HN 0.432 nan 8.270 nan 0.000 0.434 11 S N 0.772 116.465 115.700 -0.012 0.000 2.382 11 S HA -0.103 4.351 4.470 -0.027 0.000 0.228 11 S C 1.592 176.183 174.600 -0.016 0.000 1.027 11 S CA 1.093 59.286 58.200 -0.012 0.000 0.991 11 S CB -0.153 63.040 63.200 -0.011 0.000 0.823 11 S HN 0.397 nan 8.310 nan 0.000 0.469 12 E N 0.683 120.871 120.200 -0.019 0.000 2.118 12 E HA -0.160 4.174 4.350 -0.027 0.000 0.195 12 E C 2.082 178.669 176.600 -0.021 0.000 0.992 12 E CA 0.919 57.305 56.400 -0.023 0.000 0.804 12 E CB -0.260 29.425 29.700 -0.026 0.000 0.741 12 E HN 0.370 nan 8.360 nan 0.000 0.458 13 L N 0.184 121.397 121.223 -0.017 0.000 2.068 13 L HA -0.057 4.267 4.340 -0.027 0.000 0.204 13 L C 2.076 178.937 176.870 -0.014 0.000 1.076 13 L CA 1.400 56.231 54.840 -0.015 0.000 0.753 13 L CB -0.160 41.892 42.059 -0.012 0.000 0.910 13 L HN 0.012 nan 8.230 nan 0.000 0.439 14 L N -0.931 120.285 121.223 -0.012 0.000 2.416 14 L HA 0.114 4.438 4.340 -0.027 0.000 0.216 14 L C 0.182 177.047 176.870 -0.007 0.000 1.098 14 L CA -0.370 54.465 54.840 -0.008 0.000 0.840 14 L CB -0.500 41.556 42.059 -0.005 0.000 0.981 14 L HN 0.143 nan 8.230 nan 0.000 0.462 15 D N 1.278 121.672 120.400 -0.010 0.000 2.449 15 D HA 0.042 4.666 4.640 -0.027 0.000 0.236 15 D C 0.580 176.873 176.300 -0.012 0.000 1.149 15 D CA 0.258 54.253 54.000 -0.007 0.000 0.878 15 D CB 0.831 41.624 40.800 -0.011 0.000 1.198 15 D HN 0.095 nan 8.370 nan 0.000 0.446 16 S N 1.476 117.177 115.700 0.002 0.000 2.624 16 S HA 0.143 4.596 4.470 -0.027 0.000 0.263 16 S C 1.252 175.827 174.600 -0.041 0.000 1.287 16 S CA -0.696 57.506 58.200 0.003 0.000 0.990 16 S CB 1.446 64.675 63.200 0.047 0.000 0.950 16 S HN 0.531 nan 8.310 nan 0.000 0.561 17 R N -0.206 120.232 120.500 -0.104 0.000 2.103 17 R HA -0.115 4.209 4.340 -0.027 0.000 0.242 17 R C 1.163 177.193 176.300 -0.450 0.000 1.142 17 R CA 1.973 57.884 56.100 -0.315 0.000 0.960 17 R CB -0.431 29.576 30.300 -0.487 0.000 0.858 17 R HN 0.771 nan 8.270 nan 0.000 0.439 18 F N -1.772 118.186 119.950 0.013 0.000 2.776 18 F HA 0.286 4.795 4.527 -0.030 0.000 0.300 18 F C 1.955 177.758 175.800 0.004 0.000 1.116 18 F CA 0.518 58.523 58.000 0.009 0.000 1.375 18 F CB 0.541 39.547 39.000 0.009 0.000 1.109 18 F HN 0.125 nan 8.300 nan 0.000 0.585 19 G N -0.185 108.681 108.800 0.110 0.000 2.986 19 G HA2 0.336 4.279 3.960 -0.027 0.000 0.213 19 G HA3 0.336 4.279 3.960 -0.027 0.000 0.213 19 G C 0.693 175.609 174.900 0.028 0.000 1.156 19 G CA 0.306 45.449 45.100 0.070 0.000 0.763 19 G HN 0.293 nan 8.290 nan 0.000 0.547 20 A N 0.409 123.228 122.820 -0.001 0.000 2.445 20 A HA 0.396 4.700 4.320 -0.027 0.000 0.242 20 A C 1.471 179.047 177.584 -0.013 0.000 1.075 20 A CA 0.163 52.188 52.037 -0.020 0.000 0.777 20 A CB 0.586 19.555 19.000 -0.051 0.000 1.013 20 A HN 0.266 nan 8.150 nan 0.000 0.493 21 K N 1.165 121.555 120.400 -0.015 0.000 2.097 21 K HA -0.146 4.158 4.320 -0.027 0.000 0.206 21 K C 1.939 178.528 176.600 -0.018 0.000 1.049 21 K CA 1.846 58.124 56.287 -0.014 0.000 0.933 21 K CB -0.158 32.330 32.500 -0.020 0.000 0.717 21 K HN 0.861 nan 8.250 nan 0.000 0.442 22 S N 0.393 116.076 115.700 -0.028 0.000 2.469 22 S HA -0.128 4.326 4.470 -0.027 0.000 0.238 22 S C 1.635 176.219 174.600 -0.027 0.000 0.998 22 S CA 0.811 58.994 58.200 -0.029 0.000 0.957 22 S CB -0.215 62.964 63.200 -0.035 0.000 0.764 22 S HN 0.443 nan 8.310 nan 0.000 0.514 23 I N 2.077 122.631 120.570 -0.026 0.000 3.904 23 I HA 0.152 4.306 4.170 -0.027 0.000 0.333 23 I C 1.410 177.538 176.117 0.019 0.000 1.361 23 I CA 0.147 61.438 61.300 -0.015 0.000 1.116 23 I CB 0.148 38.121 38.000 -0.045 0.000 1.028 23 I HN 0.430 nan 8.210 nan 0.000 0.398 24 S N -1.113 114.595 115.700 0.012 0.000 2.575 24 S HA 0.103 4.557 4.470 -0.027 0.000 0.215 24 S C 0.805 175.414 174.600 0.014 0.000 0.966 24 S CA 0.107 58.319 58.200 0.020 0.000 0.911 24 S CB -0.534 62.675 63.200 0.014 0.000 0.780 24 S HN 0.457 nan 8.310 nan 0.000 0.514 25 T N -0.655 113.903 114.554 0.008 0.000 2.930 25 T HA 0.702 5.036 4.350 -0.027 0.000 0.290 25 T C -0.171 174.530 174.700 0.003 0.000 1.052 25 T CA -1.060 61.043 62.100 0.005 0.000 1.017 25 T CB 0.886 69.755 68.868 0.001 0.000 1.137 25 T HN 0.187 nan 8.240 nan 0.000 0.511 26 I N 1.753 122.323 120.570 0.001 0.000 2.634 26 I HA 0.413 4.567 4.170 -0.027 0.000 0.284 26 I C 1.253 177.363 176.117 -0.012 0.000 1.124 26 I CA -0.754 60.543 61.300 -0.004 0.000 1.417 26 I CB 0.698 38.696 38.000 -0.004 0.000 1.396 26 I HN 0.934 nan 8.210 nan 0.000 0.571 27 A N 4.988 127.796 122.820 -0.019 0.000 2.498 27 A HA 0.074 4.378 4.320 -0.027 0.000 0.239 27 A C 0.224 177.787 177.584 -0.034 0.000 1.068 27 A CA -0.226 51.791 52.037 -0.032 0.000 0.766 27 A CB 0.130 19.105 19.000 -0.042 0.000 1.003 27 A HN 0.725 nan 8.150 nan 0.000 0.497 28 E N 1.016 121.190 120.200 -0.043 0.000 2.452 28 E HA 0.171 4.505 4.350 -0.027 0.000 0.261 28 E C 0.860 177.431 176.600 -0.048 0.000 0.987 28 E CA 1.191 57.564 56.400 -0.045 0.000 0.926 28 E CB 0.361 30.022 29.700 -0.064 0.000 0.934 28 E HN 0.681 nan 8.360 nan 0.000 0.452 29 S N 2.499 118.179 115.700 -0.034 0.000 2.817 29 S HA 0.253 4.707 4.470 -0.027 0.000 0.262 29 S C 0.656 175.245 174.600 -0.018 0.000 1.051 29 S CA -0.436 57.746 58.200 -0.029 0.000 1.185 29 S CB 0.249 63.435 63.200 -0.023 0.000 1.152 29 S HN 0.435 nan 8.310 nan 0.000 0.653 30 K N 0.584 120.976 120.400 -0.012 0.000 2.380 30 K HA 0.385 4.689 4.320 -0.027 0.000 0.200 30 K C 0.422 177.031 176.600 0.015 0.000 1.201 30 K CA 0.042 56.329 56.287 0.001 0.000 0.916 30 K CB 0.586 33.088 32.500 0.003 0.000 1.187 30 K HN 0.111 nan 8.250 nan 0.000 0.498 31 R N 0.288 120.798 120.500 0.016 0.000 2.854 31 R HA 0.295 4.618 4.340 -0.027 0.000 0.271 31 R C -1.104 175.230 176.300 0.058 0.000 0.996 31 R CA -0.877 55.254 56.100 0.051 0.000 0.961 31 R CB 1.259 31.589 30.300 0.049 0.000 1.182 31 R HN -0.109 nan 8.270 nan 0.000 0.479 32 F N 2.892 122.832 119.950 -0.018 0.000 2.578 32 F HA 0.141 4.652 4.527 -0.027 0.000 0.381 32 F C -1.554 174.230 175.800 -0.025 0.000 1.069 32 F CA -1.090 56.898 58.000 -0.020 0.000 1.231 32 F CB 0.432 39.418 39.000 -0.023 0.000 1.086 32 F HN 0.275 nan 8.300 nan 0.000 0.564 33 P HA -0.070 nan 4.420 nan 0.000 0.266 33 P C 0.255 177.570 177.300 0.026 0.000 1.193 33 P CA -0.092 62.944 63.100 -0.106 0.000 0.770 33 P CB 0.690 32.268 31.700 -0.202 0.000 0.836 34 L N 2.771 123.975 121.223 -0.032 0.000 2.189 34 L HA 0.126 4.449 4.340 -0.027 0.000 0.199 34 L C 0.505 177.224 176.870 -0.251 0.000 1.074 34 L CA 1.490 56.229 54.840 -0.169 0.000 0.783 34 L CB -0.772 41.071 42.059 -0.359 0.000 0.955 34 L HN 0.403 nan 8.230 nan 0.000 0.460 35 H N -0.218 118.869 119.070 0.029 0.000 2.544 35 H HA 0.460 5.000 4.556 -0.027 0.000 0.342 35 H C -0.323 175.011 175.328 0.011 0.000 1.185 35 H CA -0.738 55.322 56.048 0.021 0.000 1.264 35 H CB 0.557 30.324 29.762 0.010 0.000 1.607 35 H HN 0.242 nan 8.280 nan 0.000 0.550 36 E N 2.097 122.386 120.200 0.149 0.000 2.349 36 E HA 0.387 4.720 4.350 -0.027 0.000 0.262 36 E C -0.453 176.183 176.600 0.061 0.000 1.088 36 E CA -0.724 55.722 56.400 0.076 0.000 0.899 36 E CB 1.362 31.096 29.700 0.057 0.000 1.044 36 E HN 0.621 nan 8.360 nan 0.000 0.420 37 M N -0.878 118.738 119.600 0.027 0.000 2.716 37 M HA 0.506 4.970 4.480 -0.027 0.000 0.278 37 M C -0.805 175.494 176.300 -0.003 0.000 1.281 37 M CA -1.200 54.104 55.300 0.008 0.000 0.814 37 M CB 1.783 34.383 32.600 -0.000 0.000 1.719 37 M HN 0.204 nan 8.290 nan 0.000 0.457 38 R N 2.254 122.746 120.500 -0.014 0.000 2.504 38 R HA -0.028 4.296 4.340 -0.027 0.000 0.291 38 R C 0.708 177.001 176.300 -0.011 0.000 0.974 38 R CA 0.573 56.662 56.100 -0.018 0.000 1.077 38 R CB 0.222 30.503 30.300 -0.031 0.000 0.926 38 R HN 0.796 nan 8.270 nan 0.000 0.407 39 D N 3.296 123.692 120.400 -0.007 0.000 2.178 39 D HA -0.218 4.406 4.640 -0.027 0.000 0.202 39 D C 0.839 177.156 176.300 0.028 0.000 0.974 39 D CA 1.466 55.470 54.000 0.006 0.000 0.841 39 D CB -0.074 40.721 40.800 -0.008 0.000 0.953 39 D HN 0.645 nan 8.370 nan 0.000 0.478 40 D N 1.380 121.783 120.400 0.005 0.000 2.144 40 D HA -0.140 4.484 4.640 -0.027 0.000 0.200 40 D C 2.217 178.533 176.300 0.028 0.000 0.978 40 D CA 0.585 54.600 54.000 0.025 0.000 0.833 40 D CB -0.611 40.176 40.800 -0.022 0.000 0.961 40 D HN 0.256 nan 8.370 nan 0.000 0.470 41 V N 1.479 121.374 119.914 -0.032 0.000 2.358 41 V HA -0.132 3.971 4.120 -0.027 0.000 0.246 41 V C 2.924 178.992 176.094 -0.043 0.000 1.047 41 V CA 1.620 63.874 62.300 -0.077 0.000 1.035 41 V CB -0.846 30.927 31.823 -0.083 0.000 0.658 41 V HN 0.365 nan 8.190 nan 0.000 0.452 42 A N -0.165 122.652 122.820 -0.006 0.000 1.877 42 A HA -0.245 4.059 4.320 -0.027 0.000 0.216 42 A C 2.122 179.711 177.584 0.008 0.000 1.186 42 A CA 2.081 54.115 52.037 -0.005 0.000 0.620 42 A CB -0.723 18.282 19.000 0.008 0.000 0.822 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 F N 0.562 120.470 119.950 -0.069 0.000 2.102 43 F HA -0.186 4.329 4.527 -0.020 0.000 0.298 43 F C 2.388 178.147 175.800 -0.068 0.000 1.105 43 F CA 2.304 60.264 58.000 -0.065 0.000 1.239 43 F CB -0.484 38.481 39.000 -0.059 0.000 0.991 43 F HN 0.303 nan 8.300 nan 0.000 0.474 44 Q N 1.011 120.736 119.800 -0.124 0.000 2.061 44 Q HA -0.197 4.127 4.340 -0.027 0.000 0.204 44 Q C 2.123 177.994 176.000 -0.215 0.000 0.984 44 Q CA 2.582 58.265 55.803 -0.200 0.000 0.846 44 Q CB -0.663 27.997 28.738 -0.130 0.000 0.902 44 Q HN 0.648 nan 8.270 nan 0.000 0.421 45 I N -0.310 120.169 120.570 -0.151 0.000 2.163 45 I HA -0.299 3.854 4.170 -0.027 0.000 0.243 45 I C 2.120 178.138 176.117 -0.166 0.000 1.085 45 I CA 1.273 62.509 61.300 -0.107 0.000 1.347 45 I CB -0.327 37.627 38.000 -0.076 0.000 1.044 45 I HN 0.255 nan 8.210 nan 0.000 0.408 46 I N 0.571 121.004 120.570 -0.229 0.000 2.252 46 I HA -0.290 3.863 4.170 -0.027 0.000 0.245 46 I C 2.330 178.228 176.117 -0.364 0.000 1.102 46 I CA 1.607 62.757 61.300 -0.250 0.000 1.385 46 I CB -0.566 37.304 38.000 -0.216 0.000 1.064 46 I HN 0.320 nan 8.210 nan 0.000 0.414 47 N N 1.201 119.554 118.700 -0.578 0.000 2.069 47 N HA -0.243 4.481 4.740 -0.027 0.000 0.191 47 N C 1.463 176.595 175.510 -0.629 0.000 1.031 47 N CA 1.947 54.595 53.050 -0.671 0.000 0.852 47 N CB -0.013 37.935 38.487 -0.898 0.000 1.018 47 N HN 0.195 nan 8.380 nan 0.000 0.423 48 D N 0.179 120.339 120.400 -0.400 0.000 2.117 48 D HA -0.110 4.514 4.640 -0.027 0.000 0.198 48 D C 1.635 177.833 176.300 -0.170 0.000 0.982 48 D CA 0.828 54.693 54.000 -0.224 0.000 0.828 48 D CB -0.357 40.467 40.800 0.040 0.000 0.967 48 D HN 0.494 nan 8.370 nan 0.000 0.464 49 E N 0.284 120.388 120.200 -0.159 0.000 2.118 49 E HA -0.110 4.224 4.350 -0.027 0.000 0.195 49 E C 2.111 178.640 176.600 -0.120 0.000 0.992 49 E CA 0.395 56.736 56.400 -0.099 0.000 0.804 49 E CB -0.100 29.541 29.700 -0.097 0.000 0.741 49 E HN 0.304 nan 8.360 nan 0.000 0.458 50 L N 0.269 121.354 121.223 -0.230 0.000 2.549 50 L HA -0.150 4.174 4.340 -0.027 0.000 0.229 50 L C 1.666 178.453 176.870 -0.139 0.000 1.158 50 L CA 0.401 55.119 54.840 -0.203 0.000 0.842 50 L CB -0.295 41.611 42.059 -0.255 0.000 0.952 50 L HN 0.162 nan 8.230 nan 0.000 0.452 51 Y N -0.867 119.405 120.300 -0.046 0.000 2.509 51 Y HA -0.110 4.422 4.550 -0.030 0.000 0.293 51 Y C 2.068 177.948 175.900 -0.033 0.000 1.133 51 Y CA 0.301 58.379 58.100 -0.037 0.000 1.283 51 Y CB -0.094 38.344 38.460 -0.037 0.000 1.001 51 Y HN 0.100 nan 8.280 nan 0.000 0.555 52 L N -0.081 121.200 121.223 0.097 0.000 2.610 52 L HA -0.019 4.304 4.340 -0.027 0.000 0.232 52 L C 0.062 176.948 176.870 0.027 0.000 1.149 52 L CA 0.869 55.738 54.840 0.048 0.000 0.872 52 L CB -0.933 41.140 42.059 0.023 0.000 0.992 52 L HN 0.089 nan 8.230 nan 0.000 0.447 53 D N -0.247 120.167 120.400 0.024 0.000 2.329 53 D HA 0.318 4.941 4.640 -0.027 0.000 0.246 53 D C 0.621 176.937 176.300 0.027 0.000 1.111 53 D CA 0.022 54.030 54.000 0.012 0.000 0.941 53 D CB 1.473 42.272 40.800 -0.002 0.000 1.169 53 D HN 0.053 nan 8.370 nan 0.000 0.441 54 G N 0.710 109.522 108.800 0.020 0.000 2.467 54 G HA2 0.024 3.968 3.960 -0.027 0.000 0.257 54 G HA3 0.024 3.968 3.960 -0.027 0.000 0.257 54 G C 0.398 175.316 174.900 0.030 0.000 1.227 54 G CA -0.480 44.633 45.100 0.022 0.000 0.835 54 G HN 0.415 nan 8.290 nan 0.000 0.556 55 N N 1.653 120.367 118.700 0.024 0.000 2.429 55 N HA 0.051 4.774 4.740 -0.027 0.000 0.271 55 N C 1.536 177.081 175.510 0.057 0.000 1.272 55 N CA 0.333 53.405 53.050 0.037 0.000 0.921 55 N CB 1.143 39.635 38.487 0.008 0.000 1.128 55 N HN 0.449 nan 8.380 nan 0.000 0.481 56 A N 6.255 129.115 122.820 0.066 0.000 1.917 56 A HA -0.199 4.105 4.320 -0.027 0.000 0.219 56 A C 2.056 179.710 177.584 0.116 0.000 1.182 56 A CA 1.115 53.197 52.037 0.074 0.000 0.633 56 A CB -0.188 18.852 19.000 0.066 0.000 0.819 56 A HN 0.736 nan 8.150 nan 0.000 0.448 57 R N -0.276 120.317 120.500 0.154 0.000 2.193 57 R HA -0.093 4.231 4.340 -0.027 0.000 0.229 57 R C 1.603 178.135 176.300 0.385 0.000 1.110 57 R CA 1.384 57.636 56.100 0.254 0.000 0.988 57 R CB -0.538 29.879 30.300 0.194 0.000 0.871 57 R HN 0.754 nan 8.270 nan 0.000 0.458 58 Q N 0.195 120.137 119.800 0.238 0.000 2.319 58 Q HA 0.057 4.380 4.340 -0.027 0.000 0.202 58 Q C -0.036 176.079 176.000 0.191 0.000 0.896 58 Q CA -0.300 55.621 55.803 0.198 0.000 0.942 58 Q CB 0.260 28.927 28.738 -0.119 0.000 1.083 58 Q HN 0.074 nan 8.270 nan 0.000 0.510 59 N N 1.364 120.135 118.700 0.119 0.000 2.415 59 N HA 0.042 4.766 4.740 -0.027 0.000 0.250 59 N C -0.067 175.457 175.510 0.024 0.000 1.127 59 N CA 0.180 53.275 53.050 0.075 0.000 0.945 59 N CB 0.445 38.965 38.487 0.054 0.000 1.196 59 N HN 0.223 nan 8.380 nan 0.000 0.499 60 L N 2.130 123.357 121.223 0.006 0.000 2.653 60 L HA 0.259 4.583 4.340 -0.027 0.000 0.231 60 L C 1.588 178.431 176.870 -0.045 0.000 1.153 60 L CA -0.096 54.678 54.840 -0.110 0.000 0.933 60 L CB 0.008 41.952 42.059 -0.192 0.000 1.175 60 L HN 0.476 nan 8.230 nan 0.000 0.473 61 A N -0.825 122.010 122.820 0.025 0.000 1.973 61 A HA 0.045 4.349 4.320 -0.027 0.000 0.210 61 A C 1.346 179.014 177.584 0.140 0.000 1.200 61 A CA 0.462 52.549 52.037 0.083 0.000 0.707 61 A CB 0.039 19.093 19.000 0.088 0.000 0.862 61 A HN 0.248 nan 8.150 nan 0.000 0.461 62 T N -1.608 113.008 114.554 0.104 0.000 2.899 62 T HA 0.372 4.706 4.350 -0.027 0.000 0.295 62 T C 0.196 175.022 174.700 0.210 0.000 1.033 62 T CA -0.128 62.071 62.100 0.165 0.000 1.084 62 T CB 0.081 68.989 68.868 0.066 0.000 0.979 62 T HN 0.168 nan 8.240 nan 0.000 0.532 63 F N 1.293 121.206 119.950 -0.062 0.000 2.731 63 F HA 0.322 4.832 4.527 -0.028 0.000 0.298 63 F C 1.451 177.148 175.800 -0.171 0.000 1.106 63 F CA -0.790 57.156 58.000 -0.089 0.000 1.329 63 F CB -0.222 38.782 39.000 0.006 0.000 1.100 63 F HN 0.450 nan 8.300 nan 0.000 0.592 64 C N 1.203 120.544 119.300 0.068 0.000 2.534 64 C HA 0.307 4.751 4.460 -0.027 0.000 0.385 64 C C 0.635 175.597 174.990 -0.047 0.000 1.264 64 C CA -1.217 57.793 59.018 -0.014 0.000 2.342 64 C CB 0.347 28.025 27.740 -0.102 0.000 2.564 64 C HN 0.172 nan 8.230 nan 0.000 0.603 65 Q N 1.447 121.229 119.800 -0.031 0.000 2.286 65 Q HA 0.083 4.407 4.340 -0.027 0.000 0.290 65 Q C 1.039 177.050 176.000 0.018 0.000 1.049 65 Q CA 0.776 56.578 55.803 -0.001 0.000 0.923 65 Q CB 0.449 29.200 28.738 0.021 0.000 1.183 65 Q HN 0.989 nan 8.270 nan 0.000 0.383 66 T N -1.585 113.017 114.554 0.080 0.000 3.145 66 T HA 0.347 4.681 4.350 -0.027 0.000 0.281 66 T C -0.251 174.577 174.700 0.213 0.000 1.003 66 T CA -0.541 61.623 62.100 0.107 0.000 0.901 66 T CB 0.112 69.044 68.868 0.107 0.000 1.112 66 T HN 0.526 nan 8.240 nan 0.000 0.535 67 W N 1.422 122.727 121.300 0.009 0.000 3.372 67 W HA 0.575 5.220 4.660 -0.024 0.000 0.315 67 W C -2.246 174.284 176.519 0.019 0.000 1.223 67 W CA -0.607 56.758 57.345 0.033 0.000 1.202 67 W CB 1.572 31.052 29.460 0.032 0.000 1.367 67 W HN -0.027 nan 8.180 nan 0.000 0.531 68 D N 3.581 123.498 120.400 -0.805 0.000 2.857 68 D HA 0.121 4.745 4.640 -0.027 0.000 0.227 68 D C -0.720 174.809 176.300 -1.284 0.000 1.192 68 D CA -0.420 53.128 54.000 -0.753 0.000 0.857 68 D CB 2.152 42.592 40.800 -0.600 0.000 1.645 68 D HN 0.420 nan 8.370 nan 0.000 0.482 69 D N -0.276 119.608 120.400 -0.860 0.000 2.371 69 D HA -0.046 4.578 4.640 -0.027 0.000 0.242 69 D C 0.926 177.105 176.300 -0.201 0.000 1.218 69 D CA -0.226 53.440 54.000 -0.556 0.000 0.945 69 D CB 1.197 42.005 40.800 0.015 0.000 1.137 69 D HN 0.480 nan 8.370 nan 0.000 0.464 70 E N -0.204 119.937 120.200 -0.099 0.000 2.118 70 E HA -0.264 4.070 4.350 -0.027 0.000 0.195 70 E C 1.240 177.786 176.600 -0.089 0.000 0.992 70 E CA 1.085 57.443 56.400 -0.069 0.000 0.804 70 E CB 0.017 29.683 29.700 -0.057 0.000 0.741 70 E HN 0.377 nan 8.360 nan 0.000 0.458 71 N N -0.008 118.596 118.700 -0.161 0.000 2.244 71 N HA -0.118 4.606 4.740 -0.027 0.000 0.183 71 N C 1.788 177.037 175.510 -0.435 0.000 1.016 71 N CA 0.953 53.804 53.050 -0.332 0.000 0.866 71 N CB -0.037 38.127 38.487 -0.538 0.000 0.980 71 N HN 0.091 nan 8.380 nan 0.000 0.430 72 V N 1.246 120.924 119.914 -0.394 0.000 2.453 72 V HA -0.165 3.939 4.120 -0.027 0.000 0.247 72 V C 2.122 178.059 176.094 -0.261 0.000 1.048 72 V CA 1.244 63.344 62.300 -0.333 0.000 1.049 72 V CB -0.550 31.115 31.823 -0.264 0.000 0.672 72 V HN 0.389 nan 8.190 nan 0.000 0.457 73 H N 0.757 119.685 119.070 -0.236 0.000 2.319 73 H HA -0.147 4.398 4.556 -0.017 0.000 0.299 73 H C 2.400 177.638 175.328 -0.149 0.000 1.092 73 H CA 1.866 57.803 56.048 -0.185 0.000 1.302 73 H CB 0.067 29.716 29.762 -0.187 0.000 1.373 73 H HN 0.447 nan 8.280 nan 0.000 0.497 74 K N 0.454 120.833 120.400 -0.035 0.000 2.026 74 K HA -0.088 4.216 4.320 -0.027 0.000 0.208 74 K C 2.478 179.029 176.600 -0.082 0.000 1.048 74 K CA 0.827 57.077 56.287 -0.061 0.000 0.929 74 K CB -0.128 32.324 32.500 -0.079 0.000 0.713 74 K HN 0.134 nan 8.250 nan 0.000 0.439 75 L N 0.550 121.695 121.223 -0.129 0.000 2.079 75 L HA -0.200 4.123 4.340 -0.027 0.000 0.210 75 L C 2.602 179.423 176.870 -0.082 0.000 1.081 75 L CA 0.851 55.627 54.840 -0.107 0.000 0.752 75 L CB -0.337 41.635 42.059 -0.145 0.000 0.896 75 L HN 0.275 nan 8.230 nan 0.000 0.433 76 M N -0.683 118.855 119.600 -0.103 0.000 2.099 76 M HA -0.226 4.238 4.480 -0.027 0.000 0.262 76 M C 1.941 178.202 176.300 -0.065 0.000 1.067 76 M CA 1.758 57.002 55.300 -0.093 0.000 1.124 76 M CB -1.086 31.434 32.600 -0.134 0.000 1.353 76 M HN 0.220 nan 8.290 nan 0.000 0.410 77 D N 0.330 120.698 120.400 -0.053 0.000 2.117 77 D HA -0.169 4.455 4.640 -0.027 0.000 0.197 77 D C 1.955 178.236 176.300 -0.032 0.000 0.987 77 D CA 0.827 54.806 54.000 -0.035 0.000 0.829 77 D CB 0.058 40.843 40.800 -0.025 0.000 0.961 77 D HN 0.185 nan 8.370 nan 0.000 0.460 78 L N -0.132 121.071 121.223 -0.032 0.000 2.191 78 L HA 0.012 4.336 4.340 -0.027 0.000 0.212 78 L C 1.515 178.374 176.870 -0.018 0.000 1.103 78 L CA 1.453 56.281 54.840 -0.020 0.000 0.769 78 L CB -0.067 41.981 42.059 -0.018 0.000 0.908 78 L HN -0.085 nan 8.230 nan 0.000 0.438 79 S N -0.982 114.698 115.700 -0.032 0.000 2.572 79 S HA 0.167 4.621 4.470 -0.027 0.000 0.228 79 S C 1.671 176.234 174.600 -0.062 0.000 0.963 79 S CA 0.027 58.201 58.200 -0.044 0.000 0.939 79 S CB -0.246 62.930 63.200 -0.040 0.000 0.804 79 S HN 0.461 nan 8.310 nan 0.000 0.480 80 I N 2.179 122.720 120.570 -0.049 0.000 2.399 80 I HA -0.225 3.929 4.170 -0.027 0.000 0.254 80 I C 0.636 176.720 176.117 -0.055 0.000 1.146 80 I CA 1.215 62.486 61.300 -0.048 0.000 1.412 80 I CB 0.110 38.090 38.000 -0.034 0.000 1.076 80 I HN 0.230 nan 8.210 nan 0.000 0.432 81 N N 0.834 119.499 118.700 -0.058 0.000 2.204 81 N HA 0.132 4.856 4.740 -0.027 0.000 0.219 81 N C -0.500 174.906 175.510 -0.173 0.000 1.151 81 N CA 0.052 53.064 53.050 -0.064 0.000 0.867 81 N CB 0.456 38.941 38.487 -0.004 0.000 1.043 81 N HN 0.294 nan 8.380 nan 0.000 0.516 82 K N 1.434 121.666 120.400 -0.279 0.000 2.276 82 K HA 0.172 4.476 4.320 -0.027 0.000 0.285 82 K C -0.198 176.018 176.600 -0.641 0.000 1.062 82 K CA -0.455 55.421 56.287 -0.685 0.000 0.918 82 K CB 0.836 33.096 32.500 -0.400 0.000 1.055 82 K HN -0.120 nan 8.250 nan 0.000 0.477 83 N N 2.807 120.937 118.700 -0.951 0.000 2.406 83 N HA -0.019 4.705 4.740 -0.027 0.000 0.251 83 N C 0.338 175.735 175.510 -0.190 0.000 1.069 83 N CA -0.286 52.555 53.050 -0.347 0.000 0.947 83 N CB 0.417 38.837 38.487 -0.111 0.000 1.111 83 N HN 0.668 nan 8.380 nan 0.000 0.497 84 W N 4.942 126.099 121.300 -0.239 0.000 2.331 84 W HA -0.181 4.462 4.660 -0.029 0.000 0.291 84 W C 1.580 177.995 176.519 -0.173 0.000 1.214 84 W CA 0.799 58.037 57.345 -0.179 0.000 1.228 84 W CB -0.042 29.317 29.460 -0.168 0.000 1.135 84 W HN 0.635 nan 8.180 nan 0.000 0.537 85 I N 0.573 121.108 120.570 -0.058 0.000 2.617 85 I HA -0.131 4.022 4.170 -0.027 0.000 0.256 85 I C 0.360 176.277 176.117 -0.333 0.000 1.167 85 I CA 1.226 62.325 61.300 -0.335 0.000 1.469 85 I CB -0.473 37.126 38.000 -0.668 0.000 1.098 85 I HN -0.249 nan 8.210 nan 0.000 0.436 86 D N 1.757 122.081 120.400 -0.128 0.000 2.551 86 D HA 0.030 4.654 4.640 -0.027 0.000 0.223 86 D C 1.299 177.611 176.300 0.021 0.000 1.144 86 D CA 0.003 54.012 54.000 0.016 0.000 1.025 86 D CB 0.393 41.321 40.800 0.213 0.000 1.085 86 D HN 0.174 nan 8.370 nan 0.000 0.506 87 K N 0.940 121.278 120.400 -0.102 0.000 2.103 87 K HA -0.182 4.122 4.320 -0.027 0.000 0.207 87 K C 1.651 178.328 176.600 0.127 0.000 1.048 87 K CA 0.872 57.094 56.287 -0.109 0.000 0.930 87 K CB 0.177 32.505 32.500 -0.288 0.000 0.716 87 K HN 0.216 nan 8.250 nan 0.000 0.444 88 E N 1.206 121.471 120.200 0.109 0.000 2.158 88 E HA -0.083 4.251 4.350 -0.027 0.000 0.191 88 E C 1.497 178.090 176.600 -0.010 0.000 0.982 88 E CA 0.970 57.425 56.400 0.092 0.000 0.823 88 E CB 0.210 29.945 29.700 0.058 0.000 0.766 88 E HN 0.374 nan 8.360 nan 0.000 0.468 89 E N -1.393 118.764 120.200 -0.073 0.000 2.230 89 E HA -0.047 4.287 4.350 -0.027 0.000 0.192 89 E C -0.210 176.047 176.600 -0.571 0.000 0.987 89 E CA 0.473 56.683 56.400 -0.316 0.000 0.841 89 E CB 0.257 29.738 29.700 -0.365 0.000 0.783 89 E HN 0.263 nan 8.360 nan 0.000 0.481 90 Y N 0.123 120.424 120.300 0.001 0.000 2.511 90 Y HA 0.197 4.731 4.550 -0.027 0.000 0.356 90 Y C -1.866 174.043 175.900 0.014 0.000 1.002 90 Y CA -2.041 56.058 58.100 -0.003 0.000 1.127 90 Y CB 0.914 39.359 38.460 -0.024 0.000 1.137 90 Y HN 0.037 nan 8.280 nan 0.000 0.652 91 P HA -0.218 nan 4.420 nan 0.000 0.218 91 P C 1.334 178.744 177.300 0.184 0.000 1.149 91 P CA 1.373 64.606 63.100 0.223 0.000 0.817 91 P CB 0.725 32.490 31.700 0.108 0.000 0.785 92 Q N 0.238 120.106 119.800 0.113 0.000 2.212 92 Q HA 0.013 4.336 4.340 -0.027 0.000 0.199 92 Q C 2.404 178.439 176.000 0.058 0.000 0.950 92 Q CA 1.406 57.258 55.803 0.082 0.000 0.863 92 Q CB -0.968 27.810 28.738 0.067 0.000 0.944 92 Q HN 0.073 nan 8.270 nan 0.000 0.465 93 S N 0.126 115.869 115.700 0.072 0.000 2.368 93 S HA -0.141 4.312 4.470 -0.027 0.000 0.225 93 S C 1.863 176.444 174.600 -0.032 0.000 1.030 93 S CA 1.021 59.242 58.200 0.035 0.000 0.999 93 S CB -0.486 62.739 63.200 0.043 0.000 0.844 93 S HN 0.580 nan 8.310 nan 0.000 0.459 94 A N 1.515 124.294 122.820 -0.069 0.000 1.902 94 A HA 0.073 4.377 4.320 -0.027 0.000 0.217 94 A C 2.350 179.860 177.584 -0.123 0.000 1.181 94 A CA 1.763 53.672 52.037 -0.214 0.000 0.623 94 A CB -1.082 17.718 19.000 -0.332 0.000 0.818 94 A HN 0.520 nan 8.150 nan 0.000 0.443 95 A N -0.113 122.715 122.820 0.014 0.000 1.902 95 A HA -0.078 4.226 4.320 -0.027 0.000 0.217 95 A C 2.122 179.666 177.584 -0.066 0.000 1.181 95 A CA 1.505 53.563 52.037 0.035 0.000 0.623 95 A CB -0.603 18.445 19.000 0.080 0.000 0.818 95 A HN 0.493 nan 8.150 nan 0.000 0.443 96 I N -0.002 120.497 120.570 -0.119 0.000 2.286 96 I HA -0.257 3.897 4.170 -0.027 0.000 0.248 96 I C 2.410 178.420 176.117 -0.179 0.000 1.115 96 I CA 1.777 62.892 61.300 -0.307 0.000 1.392 96 I CB -0.348 37.507 38.000 -0.242 0.000 1.065 96 I HN 0.518 nan 8.210 nan 0.000 0.418 97 D N 1.387 121.784 120.400 -0.005 0.000 2.097 97 D HA -0.197 4.427 4.640 -0.027 0.000 0.195 97 D C 2.267 178.672 176.300 0.175 0.000 0.989 97 D CA 1.438 55.546 54.000 0.181 0.000 0.827 97 D CB -0.009 40.887 40.800 0.159 0.000 0.966 97 D HN 0.318 nan 8.370 nan 0.000 0.456 98 L N 0.200 121.457 121.223 0.057 0.000 2.191 98 L HA -0.104 4.220 4.340 -0.027 0.000 0.212 98 L C 2.924 179.820 176.870 0.044 0.000 1.103 98 L CA 0.762 55.639 54.840 0.061 0.000 0.769 98 L CB -0.271 41.800 42.059 0.020 0.000 0.908 98 L HN -0.004 nan 8.230 nan 0.000 0.438 99 R N -1.019 119.475 120.500 -0.010 0.000 2.075 99 R HA -0.112 4.212 4.340 -0.027 0.000 0.232 99 R C 2.425 178.765 176.300 0.065 0.000 1.126 99 R CA 1.515 57.615 56.100 -0.001 0.000 0.963 99 R CB -0.671 29.560 30.300 -0.115 0.000 0.858 99 R HN 0.374 nan 8.270 nan 0.000 0.435 100 C N 0.283 119.637 119.300 0.089 0.000 2.413 100 C HA -0.069 4.375 4.460 -0.027 0.000 0.276 100 C C 2.731 177.603 174.990 -0.197 0.000 1.248 100 C CA 0.457 59.528 59.018 0.088 0.000 1.742 100 C CB -0.658 27.135 27.740 0.089 0.000 2.017 100 C HN 0.288 nan 8.230 nan 0.000 0.481 101 V N 1.868 121.736 119.914 -0.078 0.000 2.287 101 V HA -0.233 3.871 4.120 -0.027 0.000 0.248 101 V C 2.243 178.285 176.094 -0.088 0.000 1.053 101 V CA 2.169 64.444 62.300 -0.042 0.000 1.027 101 V CB -0.697 31.228 31.823 0.170 0.000 0.646 101 V HN 0.532 nan 8.190 nan 0.000 0.447 102 N N -0.071 118.602 118.700 -0.044 0.000 2.084 102 N HA -0.130 4.593 4.740 -0.027 0.000 0.190 102 N C 1.822 177.249 175.510 -0.137 0.000 1.030 102 N CA 1.722 54.736 53.050 -0.059 0.000 0.849 102 N CB -0.382 38.094 38.487 -0.019 0.000 1.012 102 N HN 0.437 nan 8.380 nan 0.000 0.423 103 M N -0.053 119.456 119.600 -0.152 0.000 2.117 103 M HA -0.099 4.364 4.480 -0.027 0.000 0.262 103 M C 2.023 178.041 176.300 -0.471 0.000 1.065 103 M CA 1.045 56.184 55.300 -0.268 0.000 1.114 103 M CB -0.207 32.254 32.600 -0.232 0.000 1.361 103 M HN -0.080 nan 8.290 nan 0.000 0.408 104 V N 0.341 119.923 119.914 -0.553 0.000 2.379 104 V HA -0.193 3.911 4.120 -0.027 0.000 0.245 104 V C 2.666 178.274 176.094 -0.810 0.000 1.044 104 V CA 1.865 63.645 62.300 -0.866 0.000 1.036 104 V CB -1.166 30.052 31.823 -1.008 0.000 0.664 104 V HN 0.498 nan 8.190 nan 0.000 0.453 105 A N 0.348 122.922 122.820 -0.410 0.000 1.908 105 A HA -0.323 3.981 4.320 -0.027 0.000 0.218 105 A C 2.036 179.534 177.584 -0.143 0.000 1.181 105 A CA 2.326 54.277 52.037 -0.143 0.000 0.627 105 A CB -0.729 18.230 19.000 -0.067 0.000 0.818 105 A HN 0.626 nan 8.150 nan 0.000 0.445 106 D N -0.673 119.591 120.400 -0.226 0.000 2.097 106 D HA -0.155 4.469 4.640 -0.027 0.000 0.195 106 D C 1.740 177.847 176.300 -0.321 0.000 0.989 106 D CA 1.315 55.180 54.000 -0.225 0.000 0.827 106 D CB -0.235 40.440 40.800 -0.210 0.000 0.966 106 D HN 0.232 nan 8.370 nan 0.000 0.456 107 L N -0.365 120.608 121.223 -0.416 0.000 2.127 107 L HA -0.085 4.238 4.340 -0.027 0.000 0.211 107 L C 1.087 177.804 176.870 -0.255 0.000 1.089 107 L CA 1.250 55.825 54.840 -0.442 0.000 0.757 107 L CB -0.402 41.293 42.059 -0.606 0.000 0.899 107 L HN 0.269 nan 8.230 nan 0.000 0.434 108 W N -0.563 120.577 121.300 -0.266 0.000 3.325 108 W HA 0.234 4.878 4.660 -0.027 0.000 0.370 108 W C 0.578 177.055 176.519 -0.070 0.000 1.169 108 W CA -0.133 57.056 57.345 -0.261 0.000 1.874 108 W CB -1.466 27.839 29.460 -0.259 0.000 1.076 108 W HN 0.431 nan 8.180 nan 0.000 0.684 109 H N -1.418 117.696 119.070 0.074 0.000 2.862 109 H HA -0.115 4.425 4.556 -0.027 0.000 0.290 109 H C 0.948 176.340 175.328 0.107 0.000 1.211 109 H CA 0.498 56.567 56.048 0.034 0.000 1.140 109 H CB -1.501 28.227 29.762 -0.057 0.000 1.341 109 H HN 0.080 nan 8.280 nan 0.000 0.392 110 A N 1.268 124.203 122.820 0.191 0.000 2.462 110 A HA 0.378 4.682 4.320 -0.027 0.000 0.243 110 A C -1.421 176.100 177.584 -0.105 0.000 1.076 110 A CA -0.814 51.135 52.037 -0.147 0.000 0.773 110 A CB 0.236 19.031 19.000 -0.342 0.000 1.010 110 A HN 0.231 nan 8.150 nan 0.000 0.493 111 P HA 0.181 nan 4.420 nan 0.000 0.265 111 P C -0.032 177.227 177.300 -0.069 0.000 1.193 111 P CA 0.313 63.370 63.100 -0.072 0.000 0.765 111 P CB 0.420 32.078 31.700 -0.071 0.000 0.823 112 A N 6.207 129.002 122.820 -0.042 0.000 2.566 112 A HA 0.189 4.493 4.320 -0.027 0.000 0.245 112 A C -1.378 176.186 177.584 -0.033 0.000 1.056 112 A CA -0.753 51.262 52.037 -0.037 0.000 0.757 112 A CB -1.235 17.750 19.000 -0.025 0.000 0.979 112 A HN 0.458 nan 8.150 nan 0.000 0.508 113 P HA 0.116 nan 4.420 nan 0.000 0.276 113 P C 0.363 177.656 177.300 -0.011 0.000 1.243 113 P CA -0.341 62.748 63.100 -0.019 0.000 0.768 113 P CB 1.040 32.733 31.700 -0.011 0.000 0.856 114 K N 3.372 123.767 120.400 -0.009 0.000 2.148 114 K HA -0.167 4.137 4.320 -0.027 0.000 0.204 114 K C 0.958 177.557 176.600 -0.001 0.000 1.050 114 K CA 1.534 57.817 56.287 -0.005 0.000 0.942 114 K CB -0.515 31.982 32.500 -0.006 0.000 0.724 114 K HN 0.301 nan 8.250 nan 0.000 0.446 115 N N 0.428 119.129 118.700 0.002 0.000 2.370 115 N HA 0.059 4.783 4.740 -0.027 0.000 0.198 115 N C 0.969 176.486 175.510 0.011 0.000 1.156 115 N CA 0.609 53.663 53.050 0.007 0.000 0.839 115 N CB 0.469 38.962 38.487 0.010 0.000 0.989 115 N HN 0.491 nan 8.380 nan 0.000 0.468 116 G N -0.876 107.929 108.800 0.008 0.000 2.184 116 G HA2 -0.319 3.624 3.960 -0.027 0.000 0.264 116 G HA3 -0.319 3.624 3.960 -0.027 0.000 0.264 116 G C -0.231 174.678 174.900 0.015 0.000 0.975 116 G CA 0.537 45.643 45.100 0.010 0.000 0.642 116 G HN 0.708 nan 8.290 nan 0.000 0.536 117 Q N 0.212 120.023 119.800 0.019 0.000 2.290 117 Q HA 0.757 5.081 4.340 -0.027 0.000 0.269 117 Q C 0.125 176.144 176.000 0.032 0.000 1.016 117 Q CA 0.347 56.168 55.803 0.030 0.000 0.754 117 Q CB 1.321 30.084 28.738 0.042 0.000 1.247 117 Q HN 1.172 nan 8.270 nan 0.000 0.451 118 A N 2.829 125.669 122.820 0.033 0.000 2.425 118 A HA 0.467 4.770 4.320 -0.027 0.000 0.242 118 A C -0.472 177.173 177.584 0.100 0.000 1.077 118 A CA -0.374 51.688 52.037 0.041 0.000 0.781 118 A CB 0.527 19.540 19.000 0.020 0.000 1.020 118 A HN 0.599 nan 8.150 nan 0.000 0.494 119 V N 2.031 122.023 119.914 0.130 0.000 2.389 119 V HA 0.621 4.725 4.120 -0.027 0.000 0.264 119 V C 0.846 177.196 176.094 0.427 0.000 1.049 119 V CA 0.989 63.422 62.300 0.223 0.000 0.932 119 V CB -0.105 31.831 31.823 0.189 0.000 1.011 119 V HN 1.461 nan 8.190 nan 0.000 0.475 120 G N 3.136 112.224 108.800 0.479 0.000 2.322 120 G HA2 0.566 4.510 3.960 -0.027 0.000 0.295 120 G HA3 0.566 4.510 3.960 -0.027 0.000 0.295 120 G C -1.045 174.197 174.900 0.570 0.000 1.369 120 G CA 0.093 45.579 45.100 0.643 0.000 0.821 120 G HN 0.714 nan 8.290 nan 0.000 0.536 121 T N -0.684 114.231 114.554 0.600 0.000 2.840 121 T HA 0.511 4.844 4.350 -0.027 0.000 0.317 121 T C -1.120 173.848 174.700 0.448 0.000 1.401 121 T CA -0.644 61.779 62.100 0.538 0.000 1.028 121 T CB 1.720 70.886 68.868 0.497 0.000 1.317 121 T HN 0.798 nan 8.240 nan 0.000 0.495 122 N N 1.252 120.130 118.700 0.296 0.000 2.513 122 N HA 0.535 5.259 4.740 -0.027 0.000 0.274 122 N C -0.366 174.855 175.510 -0.483 0.000 1.189 122 N CA 0.051 52.843 53.050 -0.430 0.000 0.975 122 N CB 1.394 39.586 38.487 -0.492 0.000 1.157 122 N HN 0.888 nan 8.380 nan 0.000 0.465 123 T N -0.538 113.624 114.554 -0.654 0.000 2.778 123 T HA 0.365 4.698 4.350 -0.027 0.000 0.293 123 T C 1.359 175.732 174.700 -0.546 0.000 1.144 123 T CA -0.786 60.994 62.100 -0.533 0.000 1.010 123 T CB 0.749 69.431 68.868 -0.309 0.000 1.325 123 T HN 0.258 nan 8.240 nan 0.000 0.515 124 I N 0.799 121.132 120.570 -0.395 0.000 2.546 124 I HA 0.247 4.401 4.170 -0.027 0.000 0.255 124 I C 1.411 177.431 176.117 -0.162 0.000 1.163 124 I CA 1.574 62.708 61.300 -0.277 0.000 1.457 124 I CB -1.011 36.877 38.000 -0.187 0.000 1.092 124 I HN 1.024 nan 8.210 nan 0.000 0.434 125 G N -1.572 107.119 108.800 -0.181 0.000 2.428 125 G HA2 0.179 4.123 3.960 -0.027 0.000 0.304 125 G HA3 0.179 4.123 3.960 -0.027 0.000 0.304 125 G C 0.182 175.010 174.900 -0.119 0.000 1.303 125 G CA 0.054 45.074 45.100 -0.133 0.000 0.825 125 G HN -0.158 nan 8.290 nan 0.000 0.484 126 S N -0.559 115.112 115.700 -0.049 0.000 2.423 126 S HA -0.084 4.370 4.470 -0.027 0.000 0.231 126 S C 2.558 177.101 174.600 -0.096 0.000 1.014 126 S CA 1.853 60.041 58.200 -0.020 0.000 0.965 126 S CB -0.210 63.018 63.200 0.047 0.000 0.785 126 S HN 0.689 nan 8.310 nan 0.000 0.495 127 S N 1.368 117.009 115.700 -0.100 0.000 2.351 127 S HA -0.206 4.248 4.470 -0.027 0.000 0.220 127 S C 1.953 176.450 174.600 -0.172 0.000 1.035 127 S CA 1.823 59.931 58.200 -0.154 0.000 1.031 127 S CB -0.434 62.718 63.200 -0.079 0.000 0.928 127 S HN 0.681 nan 8.310 nan 0.000 0.433 128 E N 0.322 120.447 120.200 -0.124 0.000 2.077 128 E HA -0.115 4.219 4.350 -0.027 0.000 0.193 128 E C 2.101 178.590 176.600 -0.184 0.000 0.989 128 E CA 1.060 57.380 56.400 -0.134 0.000 0.800 128 E CB -0.465 29.152 29.700 -0.137 0.000 0.746 128 E HN 0.577 nan 8.360 nan 0.000 0.452 129 A N 0.621 123.346 122.820 -0.157 0.000 1.883 129 A HA -0.222 4.081 4.320 -0.027 0.000 0.217 129 A C 2.506 179.982 177.584 -0.180 0.000 1.186 129 A CA 1.565 53.533 52.037 -0.114 0.000 0.624 129 A CB -1.041 17.951 19.000 -0.015 0.000 0.822 129 A HN 0.554 nan 8.150 nan 0.000 0.444 130 C N -0.808 118.322 119.300 -0.283 0.000 2.429 130 C HA -0.105 4.339 4.460 -0.027 0.000 0.277 130 C C 2.928 177.465 174.990 -0.755 0.000 1.262 130 C CA 1.341 60.006 59.018 -0.587 0.000 1.733 130 C CB -1.240 25.895 27.740 -1.008 0.000 2.010 130 C HN 0.637 nan 8.230 nan 0.000 0.483 131 M N 0.226 119.492 119.600 -0.556 0.000 2.159 131 M HA -0.123 4.341 4.480 -0.027 0.000 0.263 131 M C 2.068 178.103 176.300 -0.442 0.000 1.063 131 M CA 1.690 56.700 55.300 -0.483 0.000 1.110 131 M CB -0.560 31.936 32.600 -0.174 0.000 1.374 131 M HN 0.391 nan 8.290 nan 0.000 0.411 132 L N -0.457 120.571 121.223 -0.325 0.000 2.056 132 L HA -0.084 4.240 4.340 -0.027 0.000 0.207 132 L C 2.759 179.745 176.870 0.193 0.000 1.078 132 L CA 1.345 56.046 54.840 -0.232 0.000 0.749 132 L CB -1.335 40.522 42.059 -0.338 0.000 0.901 132 L HN 0.384 nan 8.230 nan 0.000 0.433 133 G N -0.223 108.564 108.800 -0.022 0.000 2.422 133 G HA2 -0.171 3.773 3.960 -0.027 0.000 0.218 133 G HA3 -0.171 3.773 3.960 -0.027 0.000 0.218 133 G C 1.585 176.431 174.900 -0.089 0.000 1.146 133 G CA 0.729 45.812 45.100 -0.027 0.000 0.769 133 G HN 0.479 nan 8.290 nan 0.000 0.547 134 G N 0.530 109.088 108.800 -0.404 0.000 2.402 134 G HA2 -0.158 3.785 3.960 -0.027 0.000 0.216 134 G HA3 -0.158 3.785 3.960 -0.027 0.000 0.216 134 G C 1.870 176.728 174.900 -0.071 0.000 1.162 134 G CA 0.855 45.595 45.100 -0.601 0.000 0.777 134 G HN 0.385 nan 8.290 nan 0.000 0.539 135 M N 0.684 120.275 119.600 -0.014 0.000 2.117 135 M HA -0.026 4.438 4.480 -0.027 0.000 0.262 135 M C 3.065 179.585 176.300 0.366 0.000 1.065 135 M CA 1.423 56.842 55.300 0.197 0.000 1.114 135 M CB -0.221 32.381 32.600 0.003 0.000 1.361 135 M HN 0.338 nan 8.290 nan 0.000 0.408 136 A N 0.040 123.058 122.820 0.329 0.000 1.902 136 A HA -0.231 4.073 4.320 -0.027 0.000 0.217 136 A C 2.134 179.953 177.584 0.392 0.000 1.181 136 A CA 1.852 54.082 52.037 0.320 0.000 0.623 136 A CB -0.698 18.584 19.000 0.471 0.000 0.818 136 A HN 0.575 nan 8.150 nan 0.000 0.443 137 M N -0.559 119.259 119.600 0.362 0.000 2.086 137 M HA -0.174 4.290 4.480 -0.027 0.000 0.261 137 M C 2.162 178.698 176.300 0.392 0.000 1.067 137 M CA 2.392 57.886 55.300 0.323 0.000 1.116 137 M CB -0.182 32.541 32.600 0.206 0.000 1.348 137 M HN 0.400 nan 8.290 nan 0.000 0.407 138 K N -0.430 120.245 120.400 0.459 0.000 2.057 138 K HA -0.213 4.091 4.320 -0.027 0.000 0.207 138 K C 1.988 178.918 176.600 0.550 0.000 1.049 138 K CA 1.729 58.322 56.287 0.509 0.000 0.931 138 K CB -0.330 32.499 32.500 0.549 0.000 0.714 138 K HN 0.586 nan 8.250 nan 0.000 0.440 139 W N 1.205 122.668 121.300 0.271 0.000 2.381 139 W HA -0.108 4.536 4.660 -0.026 0.000 0.301 139 W C 2.071 178.693 176.519 0.172 0.000 1.205 139 W CA 0.822 58.287 57.345 0.200 0.000 1.285 139 W CB -0.046 29.489 29.460 0.125 0.000 1.133 139 W HN 0.174 nan 8.180 nan 0.000 0.521 140 R N -0.960 119.784 120.500 0.407 0.000 2.096 140 R HA -0.213 4.111 4.340 -0.027 0.000 0.235 140 R C 1.957 178.408 176.300 0.251 0.000 1.127 140 R CA 1.872 58.137 56.100 0.274 0.000 0.968 140 R CB -1.081 29.375 30.300 0.259 0.000 0.861 140 R HN 0.213 nan 8.270 nan 0.000 0.440 141 W N 1.983 123.363 121.300 0.133 0.000 2.355 141 W HA -0.130 4.514 4.660 -0.027 0.000 0.309 141 W C 1.959 178.506 176.519 0.048 0.000 1.206 141 W CA 1.174 58.574 57.345 0.091 0.000 1.284 141 W CB -0.131 29.390 29.460 0.100 0.000 1.145 141 W HN -0.146 nan 8.180 nan 0.000 0.502 142 R N 0.351 120.819 120.500 -0.054 0.000 2.083 142 R HA -0.182 4.142 4.340 -0.027 0.000 0.237 142 R C 2.263 178.380 176.300 -0.306 0.000 1.137 142 R CA 2.153 58.033 56.100 -0.366 0.000 0.951 142 R CB -0.528 29.637 30.300 -0.225 0.000 0.851 142 R HN 0.208 nan 8.270 nan 0.000 0.434 143 K N 0.004 120.328 120.400 -0.126 0.000 2.097 143 K HA -0.159 4.144 4.320 -0.027 0.000 0.206 143 K C 2.216 178.747 176.600 -0.114 0.000 1.049 143 K CA 1.006 57.243 56.287 -0.083 0.000 0.933 143 K CB -0.130 32.375 32.500 0.009 0.000 0.717 143 K HN 0.126 nan 8.250 nan 0.000 0.442 144 R N 0.531 120.952 120.500 -0.131 0.000 2.066 144 R HA -0.061 4.263 4.340 -0.027 0.000 0.232 144 R C 2.212 178.389 176.300 -0.206 0.000 1.131 144 R CA 1.216 57.243 56.100 -0.122 0.000 0.955 144 R CB 0.032 30.293 30.300 -0.065 0.000 0.851 144 R HN 0.096 nan 8.270 nan 0.000 0.432 145 M N 0.645 120.005 119.600 -0.400 0.000 2.159 145 M HA -0.123 4.341 4.480 -0.027 0.000 0.263 145 M C 1.780 177.921 176.300 -0.265 0.000 1.063 145 M CA 1.595 56.649 55.300 -0.410 0.000 1.110 145 M CB -0.766 31.378 32.600 -0.760 0.000 1.374 145 M HN 0.199 nan 8.290 nan 0.000 0.411 146 E N 0.231 120.282 120.200 -0.247 0.000 2.150 146 E HA -0.095 4.239 4.350 -0.027 0.000 0.193 146 E C 2.051 178.586 176.600 -0.109 0.000 0.985 146 E CA 1.155 57.459 56.400 -0.160 0.000 0.814 146 E CB -0.089 29.527 29.700 -0.140 0.000 0.752 146 E HN 0.500 nan 8.360 nan 0.000 0.466 147 A N 1.132 123.891 122.820 -0.101 0.000 1.969 147 A HA 0.015 4.319 4.320 -0.027 0.000 0.218 147 A C 2.247 179.793 177.584 -0.062 0.000 1.169 147 A CA 1.364 53.361 52.037 -0.067 0.000 0.635 147 A CB -0.235 18.733 19.000 -0.053 0.000 0.810 147 A HN 0.261 nan 8.150 nan 0.000 0.445 148 A N -1.771 121.001 122.820 -0.079 0.000 2.218 148 A HA 0.417 4.721 4.320 -0.027 0.000 0.209 148 A C 1.735 179.283 177.584 -0.061 0.000 1.168 148 A CA 1.145 53.144 52.037 -0.064 0.000 0.804 148 A CB -0.800 18.160 19.000 -0.067 0.000 0.834 148 A HN 1.839 nan 8.150 nan 0.000 0.482 149 G N -0.357 108.399 108.800 -0.073 0.000 2.160 149 G HA2 -0.248 3.696 3.960 -0.027 0.000 0.244 149 G HA3 -0.248 3.696 3.960 -0.027 0.000 0.244 149 G C 0.011 174.874 174.900 -0.063 0.000 1.022 149 G CA 0.615 45.678 45.100 -0.062 0.000 0.741 149 G HN 0.602 nan 8.290 nan 0.000 0.508 150 K N 0.106 120.453 120.400 -0.088 0.000 2.156 150 K HA 0.549 4.853 4.320 -0.027 0.000 0.250 150 K C -2.462 174.078 176.600 -0.100 0.000 0.955 150 K CA -2.156 54.086 56.287 -0.076 0.000 0.855 150 K CB 1.536 33.996 32.500 -0.067 0.000 1.101 150 K HN -0.031 nan 8.250 nan 0.000 0.434 151 P HA -0.018 nan 4.420 nan 0.000 0.269 151 P C -0.044 177.227 177.300 -0.049 0.000 1.209 151 P CA -0.016 63.066 63.100 -0.031 0.000 0.776 151 P CB 0.466 32.179 31.700 0.021 0.000 0.876 152 T N -3.371 111.160 114.554 -0.039 0.000 3.296 152 T HA 0.109 4.443 4.350 -0.027 0.000 0.285 152 T C 0.396 175.251 174.700 0.259 0.000 1.014 152 T CA -0.338 61.759 62.100 -0.005 0.000 0.920 152 T CB -0.525 68.204 68.868 -0.232 0.000 1.143 152 T HN 0.338 nan 8.240 nan 0.000 0.522 153 D N 0.545 121.063 120.400 0.197 0.000 2.349 153 D HA 0.060 4.683 4.640 -0.027 0.000 0.214 153 D C 0.603 176.995 176.300 0.153 0.000 1.063 153 D CA -0.178 53.914 54.000 0.154 0.000 0.847 153 D CB 0.211 41.062 40.800 0.085 0.000 0.933 153 D HN 0.191 nan 8.370 nan 0.000 0.513 154 K N 1.655 122.181 120.400 0.210 0.000 3.271 154 K HA 0.272 4.576 4.320 -0.027 0.000 0.192 154 K C -2.601 174.007 176.600 0.013 0.000 1.108 154 K CA -1.464 54.888 56.287 0.109 0.000 0.902 154 K CB 1.463 34.023 32.500 0.100 0.000 0.889 154 K HN 0.244 nan 8.250 nan 0.000 0.520 155 P HA 0.041 nan 4.420 nan 0.000 0.271 155 P C -0.589 176.521 177.300 -0.316 0.000 1.216 155 P CA -0.157 62.593 63.100 -0.583 0.000 0.776 155 P CB 0.709 31.973 31.700 -0.727 0.000 0.881 156 N N 1.827 120.321 118.700 -0.343 0.000 2.405 156 N HA 0.587 5.310 4.740 -0.027 0.000 0.285 156 N C -1.486 173.920 175.510 -0.173 0.000 1.262 156 N CA -0.991 51.953 53.050 -0.176 0.000 0.773 156 N CB 1.225 39.644 38.487 -0.114 0.000 1.490 156 N HN 0.231 nan 8.380 nan 0.000 0.486 157 L N 1.189 122.358 121.223 -0.089 0.000 2.410 157 L HA 0.625 4.949 4.340 -0.027 0.000 0.270 157 L C -1.584 175.225 176.870 -0.102 0.000 0.983 157 L CA -0.821 53.972 54.840 -0.079 0.000 0.822 157 L CB 1.744 43.816 42.059 0.021 0.000 1.285 157 L HN 0.568 nan 8.230 nan 0.000 0.409 158 V N 4.811 124.648 119.914 -0.129 0.000 2.427 158 V HA 0.649 4.753 4.120 -0.027 0.000 0.286 158 V C 0.384 176.380 176.094 -0.164 0.000 1.034 158 V CA -0.267 61.955 62.300 -0.130 0.000 0.893 158 V CB 1.274 33.021 31.823 -0.127 0.000 0.982 158 V HN 1.015 nan 8.190 nan 0.000 0.452 159 C N 2.470 121.683 119.300 -0.146 0.000 3.314 159 C HA 0.987 5.431 4.460 -0.027 0.000 0.344 159 C C 0.544 175.485 174.990 -0.081 0.000 1.461 159 C CA -0.047 58.873 59.018 -0.163 0.000 1.249 159 C CB 1.186 28.765 27.740 -0.267 0.000 1.632 159 C HN 0.957 nan 8.230 nan 0.000 0.452 160 G N -0.406 108.368 108.800 -0.045 0.000 3.019 160 G HA2 0.742 4.686 3.960 -0.027 0.000 0.152 160 G HA3 0.742 4.686 3.960 -0.027 0.000 0.152 160 G C -2.513 172.427 174.900 0.066 0.000 1.320 160 G CA -0.715 44.401 45.100 0.027 0.000 1.013 160 G HN 0.804 nan 8.290 nan 0.000 0.593 161 P HA 0.160 nan 4.420 nan 0.000 0.241 161 P C 0.419 177.927 177.300 0.345 0.000 1.760 161 P CA -0.091 63.136 63.100 0.212 0.000 1.081 161 P CB -0.165 31.670 31.700 0.225 0.000 1.975 162 V N -0.240 119.839 119.914 0.275 0.000 3.051 162 V HA 0.225 4.329 4.120 -0.027 0.000 0.306 162 V C 0.672 177.024 176.094 0.430 0.000 1.083 162 V CA -0.695 61.790 62.300 0.308 0.000 1.104 162 V CB 0.502 32.463 31.823 0.231 0.000 1.027 162 V HN 0.258 nan 8.190 nan 0.000 0.483 163 Q N 0.864 120.868 119.800 0.341 0.000 2.417 163 Q HA 0.144 4.467 4.340 -0.027 0.000 0.241 163 Q C 0.847 177.026 176.000 0.299 0.000 1.008 163 Q CA -0.187 55.730 55.803 0.188 0.000 0.901 163 Q CB 1.131 29.892 28.738 0.037 0.000 1.259 163 Q HN 0.889 nan 8.270 nan 0.000 0.489 164 I N 2.970 123.655 120.570 0.191 0.000 2.399 164 I HA -0.330 3.824 4.170 -0.027 0.000 0.254 164 I C 2.298 178.515 176.117 0.166 0.000 1.146 164 I CA 1.561 62.976 61.300 0.192 0.000 1.412 164 I CB -0.460 37.564 38.000 0.039 0.000 1.076 164 I HN 0.850 nan 8.210 nan 0.000 0.432 165 C N -1.219 118.104 119.300 0.038 0.000 2.411 165 C HA -0.180 4.263 4.460 -0.027 0.000 0.279 165 C C 2.449 177.363 174.990 -0.127 0.000 1.288 165 C CA 0.290 59.248 59.018 -0.100 0.000 1.764 165 C CB -2.238 25.346 27.740 -0.259 0.000 1.974 165 C HN 0.676 nan 8.230 nan 0.000 0.498 166 W N -0.046 121.322 121.300 0.114 0.000 2.467 166 W HA 0.058 4.702 4.660 -0.027 0.000 0.275 166 W C 2.936 179.499 176.519 0.073 0.000 1.239 166 W CA 1.066 58.466 57.345 0.092 0.000 1.266 166 W CB -0.523 28.939 29.460 0.004 0.000 1.112 166 W HN 0.483 nan 8.180 nan 0.000 0.576 167 H N 0.315 119.522 119.070 0.229 0.000 2.395 167 H HA -0.046 4.494 4.556 -0.027 0.000 0.299 167 H C 1.846 177.157 175.328 -0.028 0.000 1.070 167 H CA 1.338 57.450 56.048 0.107 0.000 1.356 167 H CB 0.009 29.806 29.762 0.058 0.000 1.401 167 H HN 0.228 nan 8.280 nan 0.000 0.524 168 K N 0.255 120.659 120.400 0.006 0.000 2.097 168 K HA -0.123 4.180 4.320 -0.027 0.000 0.205 168 K C 2.068 178.476 176.600 -0.319 0.000 1.050 168 K CA 0.956 56.997 56.287 -0.411 0.000 0.938 168 K CB -0.216 32.086 32.500 -0.329 0.000 0.718 168 K HN 0.086 nan 8.250 nan 0.000 0.442 169 F N 2.157 122.093 119.950 -0.024 0.000 2.095 169 F HA -0.223 4.287 4.527 -0.027 0.000 0.298 169 F C 2.228 178.214 175.800 0.310 0.000 1.104 169 F CA 1.450 59.604 58.000 0.258 0.000 1.232 169 F CB -0.531 38.540 39.000 0.119 0.000 0.987 169 F HN -0.024 nan 8.300 nan 0.000 0.475 170 A N 0.537 123.398 122.820 0.068 0.000 1.883 170 A HA -0.250 4.054 4.320 -0.027 0.000 0.217 170 A C 2.242 179.775 177.584 -0.086 0.000 1.186 170 A CA 2.112 54.121 52.037 -0.047 0.000 0.624 170 A CB -0.864 18.170 19.000 0.057 0.000 0.822 170 A HN 0.440 nan 8.150 nan 0.000 0.444 171 R N -1.121 119.320 120.500 -0.098 0.000 2.066 171 R HA -0.115 4.208 4.340 -0.027 0.000 0.232 171 R C 1.783 178.082 176.300 -0.001 0.000 1.131 171 R CA 1.889 57.938 56.100 -0.084 0.000 0.955 171 R CB -0.969 29.236 30.300 -0.157 0.000 0.851 171 R HN 0.543 nan 8.270 nan 0.000 0.432 172 Y N -1.575 118.679 120.300 -0.077 0.000 2.373 172 Y HA -0.066 4.467 4.550 -0.027 0.000 0.293 172 Y C 1.318 176.937 175.900 -0.469 0.000 1.129 172 Y CA 0.138 58.067 58.100 -0.285 0.000 1.226 172 Y CB -0.344 37.886 38.460 -0.384 0.000 1.000 172 Y HN 0.171 nan 8.280 nan 0.000 0.549 173 W N 0.883 122.109 121.300 -0.123 0.000 2.966 173 W HA 0.174 4.818 4.660 -0.028 0.000 0.406 173 W C -0.406 176.018 176.519 -0.158 0.000 1.027 173 W CA -0.201 57.041 57.345 -0.172 0.000 1.930 173 W CB 0.043 29.260 29.460 -0.406 0.000 1.144 173 W HN 0.092 nan 8.180 nan 0.000 0.626 174 D N 1.084 121.488 120.400 0.007 0.000 2.735 174 D HA -0.155 4.468 4.640 -0.027 0.000 0.235 174 D C -0.334 175.963 176.300 -0.005 0.000 1.175 174 D CA 0.797 54.800 54.000 0.005 0.000 0.683 174 D CB -1.492 39.322 40.800 0.023 0.000 1.008 174 D HN -0.119 nan 8.370 nan 0.000 0.416 175 V N 0.557 120.444 119.914 -0.046 0.000 2.495 175 V HA 0.192 4.296 4.120 -0.027 0.000 0.298 175 V C 0.646 176.725 176.094 -0.025 0.000 1.031 175 V CA -0.861 61.413 62.300 -0.043 0.000 0.871 175 V CB 2.233 34.038 31.823 -0.031 0.000 0.988 175 V HN 0.153 nan 8.190 nan 0.000 0.432 176 E N 3.550 123.729 120.200 -0.034 0.000 2.265 176 E HA 0.202 4.536 4.350 -0.027 0.000 0.272 176 E C -0.933 175.654 176.600 -0.023 0.000 1.067 176 E CA -0.603 55.782 56.400 -0.024 0.000 0.900 176 E CB 0.973 30.655 29.700 -0.029 0.000 1.017 176 E HN 0.524 nan 8.360 nan 0.000 0.431 177 L N 5.784 126.999 121.223 -0.013 0.000 2.281 177 L HA 0.239 4.562 4.340 -0.027 0.000 0.285 177 L C -0.354 176.491 176.870 -0.041 0.000 1.074 177 L CA 0.121 54.944 54.840 -0.030 0.000 0.817 177 L CB 0.607 42.629 42.059 -0.063 0.000 1.168 177 L HN 0.507 nan 8.230 nan 0.000 0.434 178 R N 4.641 125.108 120.500 -0.055 0.000 2.471 178 R HA 0.222 4.545 4.340 -0.027 0.000 0.292 178 R C -0.650 175.614 176.300 -0.060 0.000 1.192 178 R CA -0.281 55.788 56.100 -0.051 0.000 1.257 178 R CB 0.573 30.839 30.300 -0.057 0.000 1.130 178 R HN 0.611 nan 8.270 nan 0.000 0.558 179 E N 3.309 123.482 120.200 -0.045 0.000 2.167 179 E HA 0.118 4.451 4.350 -0.027 0.000 0.284 179 E C -0.547 176.039 176.600 -0.023 0.000 1.016 179 E CA -0.830 55.548 56.400 -0.035 0.000 0.817 179 E CB 0.689 30.383 29.700 -0.009 0.000 1.080 179 E HN 0.259 nan 8.360 nan 0.000 0.397 180 I N 8.368 128.921 120.570 -0.029 0.000 2.517 180 I HA 0.110 4.264 4.170 -0.027 0.000 0.285 180 I C -1.836 174.266 176.117 -0.025 0.000 1.106 180 I CA -2.085 59.196 61.300 -0.031 0.000 1.402 180 I CB 0.512 38.492 38.000 -0.035 0.000 1.399 180 I HN 0.476 nan 8.210 nan 0.000 0.535 181 P HA 0.168 nan 4.420 nan 0.000 0.274 181 P C -0.519 176.747 177.300 -0.056 0.000 1.231 181 P CA -0.519 62.561 63.100 -0.034 0.000 0.790 181 P CB 0.736 32.417 31.700 -0.031 0.000 0.951 182 M N 2.314 121.882 119.600 -0.053 0.000 2.226 182 M HA 0.268 4.732 4.480 -0.027 0.000 0.324 182 M C 0.991 177.247 176.300 -0.072 0.000 1.112 182 M CA 0.621 55.882 55.300 -0.065 0.000 1.176 182 M CB 0.232 32.810 32.600 -0.036 0.000 1.430 182 M HN 0.409 nan 8.290 nan 0.000 0.462 183 R N 0.483 120.929 120.500 -0.090 0.000 2.663 183 R HA 0.553 4.876 4.340 -0.027 0.000 0.267 183 R C -3.274 172.986 176.300 -0.066 0.000 1.038 183 R CA -1.975 54.082 56.100 -0.072 0.000 0.886 183 R CB 0.318 30.571 30.300 -0.079 0.000 1.249 183 R HN 0.226 nan 8.270 nan 0.000 0.463 184 P HA -0.033 nan 4.420 nan 0.000 0.259 184 P C 0.668 177.952 177.300 -0.027 0.000 1.163 184 P CA 2.283 65.369 63.100 -0.023 0.000 0.760 184 P CB 0.541 32.232 31.700 -0.015 0.000 0.762 185 G N 2.725 111.522 108.800 -0.005 0.000 2.284 185 G HA2 -0.211 3.732 3.960 -0.027 0.000 0.230 185 G HA3 -0.211 3.732 3.960 -0.027 0.000 0.230 185 G C -0.175 174.720 174.900 -0.009 0.000 1.021 185 G CA 0.273 45.379 45.100 0.009 0.000 0.619 185 G HN 0.714 nan 8.290 nan 0.000 0.510 186 Q N -0.117 119.604 119.800 -0.131 0.000 2.961 186 Q HA 0.621 4.945 4.340 -0.027 0.000 0.223 186 Q C -0.276 175.442 176.000 -0.471 0.000 0.859 186 Q CA -0.861 54.671 55.803 -0.452 0.000 0.771 186 Q CB 0.344 28.632 28.738 -0.750 0.000 1.389 186 Q HN 0.326 nan 8.270 nan 0.000 0.460 187 L N 3.980 125.135 121.223 -0.114 0.000 2.873 187 L HA 0.431 4.755 4.340 -0.027 0.000 0.236 187 L C -0.797 176.184 176.870 0.185 0.000 1.375 187 L CA -0.143 54.719 54.840 0.037 0.000 1.239 187 L CB -1.127 41.021 42.059 0.148 0.000 1.603 187 L HN 0.578 nan 8.230 nan 0.000 0.430 188 F N -2.519 117.462 119.950 0.052 0.000 2.817 188 F HA 0.437 4.948 4.527 -0.027 0.000 0.317 188 F C -0.618 175.205 175.800 0.038 0.000 1.168 188 F CA -1.603 56.429 58.000 0.053 0.000 0.911 188 F CB 1.359 40.397 39.000 0.063 0.000 1.337 188 F HN -0.149 nan 8.300 nan 0.000 0.464 189 M N 3.886 123.652 119.600 0.277 0.000 2.156 189 M HA 0.245 4.709 4.480 -0.027 0.000 0.345 189 M C -0.947 175.522 176.300 0.282 0.000 1.398 189 M CA -0.240 55.150 55.300 0.150 0.000 1.148 189 M CB 0.151 32.805 32.600 0.091 0.000 1.663 189 M HN 0.708 nan 8.290 nan 0.000 0.464 190 D N 5.541 126.030 120.400 0.149 0.000 2.340 190 D HA 0.327 4.950 4.640 -0.027 0.000 0.251 190 D C -2.492 173.877 176.300 0.114 0.000 1.080 190 D CA -1.683 52.447 54.000 0.217 0.000 0.971 190 D CB 0.525 41.388 40.800 0.105 0.000 1.137 190 D HN 0.296 nan 8.370 nan 0.000 0.475 191 P HA -0.186 nan 4.420 nan 0.000 0.215 191 P C 1.503 178.814 177.300 0.019 0.000 1.157 191 P CA 1.724 64.859 63.100 0.059 0.000 0.874 191 P CB 0.171 31.913 31.700 0.071 0.000 0.790 192 K N -0.131 120.284 120.400 0.026 0.000 2.009 192 K HA -0.163 4.141 4.320 -0.027 0.000 0.210 192 K C 2.212 178.801 176.600 -0.019 0.000 1.049 192 K CA 1.525 57.815 56.287 0.006 0.000 0.929 192 K CB -0.190 32.318 32.500 0.014 0.000 0.714 192 K HN -0.079 nan 8.250 nan 0.000 0.440 193 R N 0.148 120.636 120.500 -0.021 0.000 2.148 193 R HA -0.085 4.238 4.340 -0.027 0.000 0.227 193 R C 2.406 178.673 176.300 -0.055 0.000 1.103 193 R CA 1.375 57.453 56.100 -0.037 0.000 0.983 193 R CB -0.230 30.044 30.300 -0.043 0.000 0.874 193 R HN 0.410 nan 8.270 nan 0.000 0.451 194 M N 0.737 120.305 119.600 -0.054 0.000 2.059 194 M HA -0.191 4.273 4.480 -0.027 0.000 0.259 194 M C 1.788 177.993 176.300 -0.159 0.000 1.072 194 M CA 1.765 57.012 55.300 -0.087 0.000 1.117 194 M CB 0.001 32.561 32.600 -0.067 0.000 1.320 194 M HN 0.021 nan 8.290 nan 0.000 0.408 195 I N 1.024 121.487 120.570 -0.178 0.000 2.264 195 I HA -0.279 3.874 4.170 -0.027 0.000 0.248 195 I C 2.083 178.051 176.117 -0.248 0.000 1.111 195 I CA 1.727 62.841 61.300 -0.311 0.000 1.382 195 I CB -1.617 36.264 38.000 -0.198 0.000 1.060 195 I HN 0.461 nan 8.210 nan 0.000 0.418 196 E N 0.459 120.589 120.200 -0.118 0.000 2.333 196 E HA -0.131 4.203 4.350 -0.027 0.000 0.198 196 E C 1.981 178.540 176.600 -0.068 0.000 1.007 196 E CA 1.049 57.411 56.400 -0.062 0.000 0.845 196 E CB -0.025 29.656 29.700 -0.033 0.000 0.766 196 E HN 0.503 nan 8.360 nan 0.000 0.507 197 A N -0.024 122.733 122.820 -0.104 0.000 2.220 197 A HA 0.082 4.386 4.320 -0.027 0.000 0.211 197 A C 0.846 178.365 177.584 -0.108 0.000 1.176 197 A CA -0.244 51.741 52.037 -0.086 0.000 0.834 197 A CB 0.273 19.223 19.000 -0.082 0.000 0.868 197 A HN 0.178 nan 8.150 nan 0.000 0.488 198 C N 1.857 121.035 119.300 -0.203 0.000 2.536 198 C HA 0.583 5.027 4.460 -0.027 0.000 0.396 198 C C 0.080 175.059 174.990 -0.019 0.000 1.279 198 C CA -0.173 58.705 59.018 -0.234 0.000 2.148 198 C CB 0.070 27.432 27.740 -0.631 0.000 2.584 198 C HN 0.768 nan 8.230 nan 0.000 0.579 199 D N -0.212 120.260 120.400 0.120 0.000 2.838 199 D HA 0.160 4.784 4.640 -0.027 0.000 0.334 199 D C 0.424 176.880 176.300 0.259 0.000 1.315 199 D CA -0.684 53.465 54.000 0.250 0.000 0.917 199 D CB 0.121 41.013 40.800 0.153 0.000 1.435 199 D HN 0.592 nan 8.370 nan 0.000 0.517 200 E N -0.636 119.704 120.200 0.234 0.000 2.333 200 E HA -0.155 4.179 4.350 -0.027 0.000 0.198 200 E C 0.364 177.203 176.600 0.397 0.000 1.007 200 E CA 0.771 57.329 56.400 0.263 0.000 0.845 200 E CB -0.432 29.379 29.700 0.185 0.000 0.766 200 E HN 0.267 nan 8.360 nan 0.000 0.507 201 N N 0.746 119.619 118.700 0.288 0.000 2.280 201 N HA 0.014 4.738 4.740 -0.027 0.000 0.192 201 N C -0.395 174.994 175.510 -0.202 0.000 1.109 201 N CA 0.327 53.527 53.050 0.249 0.000 0.855 201 N CB 0.723 39.300 38.487 0.151 0.000 0.974 201 N HN 0.047 nan 8.380 nan 0.000 0.482 202 T N 2.195 116.704 114.554 -0.074 0.000 2.752 202 T HA 0.134 4.468 4.350 -0.027 0.000 0.295 202 T C 1.928 176.454 174.700 -0.289 0.000 0.923 202 T CA -0.283 61.710 62.100 -0.178 0.000 1.112 202 T CB 0.520 69.358 68.868 -0.050 0.000 0.884 202 T HN 0.233 nan 8.240 nan 0.000 0.525 203 I N 0.878 121.161 120.570 -0.478 0.000 2.928 203 I HA 0.384 4.537 4.170 -0.027 0.000 0.266 203 I C 0.948 177.057 176.117 -0.012 0.000 1.234 203 I CA 0.155 61.253 61.300 -0.337 0.000 1.483 203 I CB -0.100 37.739 38.000 -0.268 0.000 1.097 203 I HN 0.667 nan 8.210 nan 0.000 0.455 204 G N 0.095 108.866 108.800 -0.047 0.000 2.313 204 G HA2 0.409 4.353 3.960 -0.027 0.000 0.296 204 G HA3 0.409 4.353 3.960 -0.027 0.000 0.296 204 G C -1.742 173.111 174.900 -0.079 0.000 1.356 204 G CA -0.428 44.664 45.100 -0.014 0.000 0.833 204 G HN -0.061 nan 8.290 nan 0.000 0.552 205 V N -0.264 119.599 119.914 -0.085 0.000 2.555 205 V HA 0.675 4.778 4.120 -0.027 0.000 0.302 205 V C -0.246 175.745 176.094 -0.172 0.000 1.038 205 V CA -0.706 61.515 62.300 -0.132 0.000 0.887 205 V CB 1.794 33.554 31.823 -0.106 0.000 0.991 205 V HN 0.761 nan 8.190 nan 0.000 0.434 206 V N 6.713 126.466 119.914 -0.270 0.000 2.325 206 V HA 0.371 4.475 4.120 -0.027 0.000 0.280 206 V C -2.528 173.411 176.094 -0.258 0.000 1.016 206 V CA -1.664 60.422 62.300 -0.357 0.000 0.818 206 V CB 1.532 32.850 31.823 -0.842 0.000 1.019 206 V HN 0.738 nan 8.190 nan 0.000 0.434 207 P HA 0.352 nan 4.420 nan 0.000 0.284 207 P C -0.289 176.984 177.300 -0.045 0.000 1.253 207 P CA -0.179 62.880 63.100 -0.069 0.000 0.800 207 P CB 0.770 32.447 31.700 -0.039 0.000 0.961 208 T N 3.327 117.884 114.554 0.006 0.000 2.832 208 T HA 0.249 4.583 4.350 -0.027 0.000 0.313 208 T C -0.299 174.451 174.700 0.083 0.000 1.035 208 T CA -0.038 62.094 62.100 0.054 0.000 0.950 208 T CB -0.580 68.333 68.868 0.075 0.000 0.984 208 T HN 0.162 nan 8.240 nan 0.000 0.486 209 F N 3.743 123.606 119.950 -0.145 0.000 2.661 209 F HA 0.489 5.000 4.527 -0.027 0.000 0.356 209 F C 1.053 176.838 175.800 -0.025 0.000 1.244 209 F CA -0.747 57.096 58.000 -0.261 0.000 1.290 209 F CB -0.605 38.040 39.000 -0.593 0.000 1.677 209 F HN 0.779 nan 8.300 nan 0.000 0.649 210 G N 2.858 111.655 108.800 -0.004 0.000 2.328 210 G HA2 0.013 3.957 3.960 -0.027 0.000 0.244 210 G HA3 0.013 3.957 3.960 -0.027 0.000 0.244 210 G C -1.166 173.756 174.900 0.036 0.000 1.317 210 G CA -0.795 44.293 45.100 -0.020 0.000 1.261 210 G HN 0.319 nan 8.290 nan 0.000 0.648 211 V N 2.140 122.069 119.914 0.026 0.000 2.529 211 V HA 0.262 4.366 4.120 -0.027 0.000 0.292 211 V C 2.242 178.376 176.094 0.068 0.000 1.028 211 V CA 1.016 63.359 62.300 0.073 0.000 1.074 211 V CB 0.874 32.783 31.823 0.144 0.000 0.958 211 V HN 1.061 nan 8.190 nan 0.000 0.481 212 T N 2.094 116.581 114.554 -0.111 0.000 2.746 212 T HA -0.240 4.094 4.350 -0.027 0.000 0.267 212 T C 1.455 176.112 174.700 -0.072 0.000 1.039 212 T CA 1.796 63.772 62.100 -0.207 0.000 1.142 212 T CB -0.530 67.900 68.868 -0.731 0.000 0.866 212 T HN 0.589 nan 8.240 nan 0.000 0.444 213 Y N 2.675 123.074 120.300 0.165 0.000 2.293 213 Y HA 0.027 4.562 4.550 -0.026 0.000 0.291 213 Y C 3.098 179.194 175.900 0.328 0.000 1.137 213 Y CA 1.243 59.498 58.100 0.259 0.000 1.202 213 Y CB -0.866 37.726 38.460 0.219 0.000 0.990 213 Y HN 0.573 nan 8.280 nan 0.000 0.537 214 T N -6.064 108.689 114.554 0.332 0.000 2.964 214 T HA 0.457 4.790 4.350 -0.027 0.000 0.249 214 T C 1.809 176.585 174.700 0.126 0.000 1.000 214 T CA 0.473 62.703 62.100 0.216 0.000 0.992 214 T CB 0.267 69.248 68.868 0.188 0.000 1.087 214 T HN 0.396 nan 8.240 nan 0.000 0.489 215 G N 1.832 110.695 108.800 0.105 0.000 2.176 215 G HA2 -0.216 3.727 3.960 -0.027 0.000 0.253 215 G HA3 -0.216 3.727 3.960 -0.027 0.000 0.253 215 G C -0.099 174.702 174.900 -0.164 0.000 0.979 215 G CA -0.066 45.032 45.100 -0.005 0.000 0.641 215 G HN 0.630 nan 8.290 nan 0.000 0.530 216 N N -0.136 118.491 118.700 -0.122 0.000 2.508 216 N HA 0.543 5.267 4.740 -0.027 0.000 0.285 216 N C -0.418 174.913 175.510 -0.298 0.000 1.144 216 N CA -0.290 52.613 53.050 -0.245 0.000 0.978 216 N CB 0.547 38.971 38.487 -0.105 0.000 1.180 216 N HN 0.081 nan 8.380 nan 0.000 0.484 217 Y N 0.553 120.570 120.300 -0.471 0.000 2.309 217 Y HA 0.146 4.680 4.550 -0.027 0.000 0.327 217 Y C 0.979 176.458 175.900 -0.701 0.000 1.172 217 Y CA -0.178 57.488 58.100 -0.724 0.000 1.280 217 Y CB 0.524 38.280 38.460 -1.174 0.000 1.234 217 Y HN 0.259 nan 8.280 nan 0.000 0.512 218 E N 3.040 123.097 120.200 -0.238 0.000 2.146 218 E HA 0.230 4.564 4.350 -0.027 0.000 0.282 218 E C -1.355 175.148 176.600 -0.161 0.000 0.989 218 E CA -0.542 55.756 56.400 -0.171 0.000 0.799 218 E CB 0.685 30.389 29.700 0.005 0.000 1.088 218 E HN 0.348 nan 8.360 nan 0.000 0.397 219 F N 4.244 124.230 119.950 0.060 0.000 2.444 219 F HA 0.185 4.695 4.527 -0.027 0.000 0.360 219 F C -1.416 174.404 175.800 0.033 0.000 1.106 219 F CA -2.147 55.898 58.000 0.075 0.000 1.170 219 F CB 0.762 39.785 39.000 0.039 0.000 1.113 219 F HN 0.410 nan 8.300 nan 0.000 0.521 220 P HA -0.210 nan 4.420 nan 0.000 0.218 220 P C 1.666 179.025 177.300 0.099 0.000 1.149 220 P CA 1.116 64.258 63.100 0.069 0.000 0.817 220 P CB 0.146 31.829 31.700 -0.028 0.000 0.785 221 Q N -0.227 119.627 119.800 0.090 0.000 2.030 221 Q HA -0.152 4.172 4.340 -0.027 0.000 0.204 221 Q C -0.645 175.406 176.000 0.083 0.000 0.986 221 Q CA 2.556 58.386 55.803 0.045 0.000 0.843 221 Q CB -1.582 27.150 28.738 -0.009 0.000 0.904 221 Q HN 0.208 nan 8.270 nan 0.000 0.420 222 P HA -0.151 nan 4.420 nan 0.000 0.216 222 P C 0.928 178.286 177.300 0.097 0.000 1.150 222 P CA 1.208 64.358 63.100 0.083 0.000 0.837 222 P CB -0.054 31.701 31.700 0.091 0.000 0.786 223 L N -1.900 119.386 121.223 0.106 0.000 2.093 223 L HA -0.173 4.151 4.340 -0.027 0.000 0.208 223 L C 2.725 179.642 176.870 0.079 0.000 1.085 223 L CA 1.264 56.150 54.840 0.077 0.000 0.755 223 L CB -1.202 40.894 42.059 0.061 0.000 0.904 223 L HN 0.138 nan 8.230 nan 0.000 0.435 224 H N 0.742 119.818 119.070 0.010 0.000 2.353 224 H HA -0.173 4.366 4.556 -0.027 0.000 0.300 224 H C 1.642 176.982 175.328 0.020 0.000 1.090 224 H CA 1.831 57.883 56.048 0.006 0.000 1.327 224 H CB 0.152 29.906 29.762 -0.013 0.000 1.383 224 H HN 0.316 nan 8.280 nan 0.000 0.508 225 D N 0.426 120.950 120.400 0.207 0.000 2.104 225 D HA -0.113 4.511 4.640 -0.027 0.000 0.194 225 D C 2.255 178.614 176.300 0.099 0.000 0.994 225 D CA 1.368 55.453 54.000 0.142 0.000 0.830 225 D CB -0.495 40.359 40.800 0.089 0.000 0.959 225 D HN 0.459 nan 8.370 nan 0.000 0.452 226 A N 0.564 123.430 122.820 0.076 0.000 1.933 226 A HA -0.103 4.201 4.320 -0.027 0.000 0.218 226 A C 2.390 180.016 177.584 0.071 0.000 1.175 226 A CA 0.835 52.909 52.037 0.062 0.000 0.628 226 A CB -0.693 18.326 19.000 0.033 0.000 0.814 226 A HN 0.214 nan 8.150 nan 0.000 0.444 227 L N -0.606 120.635 121.223 0.029 0.000 2.141 227 L HA -0.148 4.175 4.340 -0.027 0.000 0.209 227 L C 1.903 178.822 176.870 0.082 0.000 1.094 227 L CA 1.105 55.967 54.840 0.037 0.000 0.763 227 L CB -0.586 41.424 42.059 -0.083 0.000 0.908 227 L HN 0.311 nan 8.230 nan 0.000 0.437 228 D N 0.257 120.686 120.400 0.048 0.000 2.117 228 D HA -0.200 4.424 4.640 -0.027 0.000 0.198 228 D C 2.093 178.445 176.300 0.086 0.000 0.982 228 D CA 1.178 55.218 54.000 0.067 0.000 0.828 228 D CB 0.029 40.889 40.800 0.100 0.000 0.967 228 D HN 0.210 nan 8.370 nan 0.000 0.464 229 K N -0.330 120.132 120.400 0.103 0.000 2.097 229 K HA -0.139 4.165 4.320 -0.027 0.000 0.205 229 K C 2.074 178.755 176.600 0.135 0.000 1.050 229 K CA 0.532 56.880 56.287 0.100 0.000 0.938 229 K CB -0.207 32.352 32.500 0.098 0.000 0.718 229 K HN -0.032 nan 8.250 nan 0.000 0.442 230 F N 2.185 122.140 119.950 0.008 0.000 2.134 230 F HA -0.204 4.306 4.527 -0.027 0.000 0.299 230 F C 2.424 178.230 175.800 0.010 0.000 1.097 230 F CA 1.784 59.789 58.000 0.008 0.000 1.264 230 F CB -0.346 38.657 39.000 0.004 0.000 1.001 230 F HN 0.161 nan 8.300 nan 0.000 0.479 231 Q N -0.211 119.608 119.800 0.031 0.000 2.079 231 Q HA -0.153 4.171 4.340 -0.027 0.000 0.200 231 Q C 2.321 178.271 176.000 -0.083 0.000 0.974 231 Q CA 1.427 57.192 55.803 -0.063 0.000 0.840 231 Q CB -0.338 28.409 28.738 0.015 0.000 0.898 231 Q HN 0.463 nan 8.270 nan 0.000 0.430 232 A N 0.897 123.698 122.820 -0.031 0.000 1.933 232 A HA -0.203 4.100 4.320 -0.027 0.000 0.218 232 A C 1.522 179.073 177.584 -0.055 0.000 1.175 232 A CA 1.843 53.864 52.037 -0.027 0.000 0.628 232 A CB -0.356 18.647 19.000 0.004 0.000 0.814 232 A HN 0.433 nan 8.150 nan 0.000 0.444 233 D N -1.197 119.155 120.400 -0.081 0.000 2.183 233 D HA -0.048 4.576 4.640 -0.027 0.000 0.205 233 D C 2.027 178.227 176.300 -0.167 0.000 0.962 233 D CA 1.972 55.915 54.000 -0.095 0.000 0.849 233 D CB -0.274 40.492 40.800 -0.056 0.000 0.978 233 D HN 0.626 nan 8.370 nan 0.000 0.488 234 T N -4.098 110.270 114.554 -0.311 0.000 2.971 234 T HA 0.379 4.712 4.350 -0.027 0.000 0.252 234 T C 1.678 176.231 174.700 -0.245 0.000 1.022 234 T CA 0.766 62.657 62.100 -0.348 0.000 0.980 234 T CB 1.005 69.460 68.868 -0.689 0.000 1.044 234 T HN 0.166 nan 8.240 nan 0.000 0.501 235 G N 1.745 110.422 108.800 -0.204 0.000 2.179 235 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.260 235 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.260 235 G C 0.023 174.864 174.900 -0.098 0.000 0.977 235 G CA 0.103 45.133 45.100 -0.115 0.000 0.641 235 G HN 0.668 nan 8.290 nan 0.000 0.533 236 I N 1.628 122.095 120.570 -0.171 0.000 2.352 236 I HA 0.282 4.436 4.170 -0.027 0.000 0.290 236 I C -0.272 175.878 176.117 0.055 0.000 1.036 236 I CA -0.425 60.848 61.300 -0.046 0.000 1.336 236 I CB 1.102 39.077 38.000 -0.042 0.000 1.407 236 I HN 0.004 nan 8.210 nan 0.000 0.497 237 D N 8.497 128.951 120.400 0.091 0.000 2.412 237 D HA 0.424 5.047 4.640 -0.027 0.000 0.224 237 D C -0.549 175.834 176.300 0.137 0.000 1.093 237 D CA -0.236 53.824 54.000 0.099 0.000 0.850 237 D CB 0.701 41.542 40.800 0.068 0.000 1.046 237 D HN 0.284 nan 8.370 nan 0.000 0.507 238 I N 3.205 123.856 120.570 0.135 0.000 2.377 238 I HA 0.237 4.391 4.170 -0.027 0.000 0.293 238 I C 0.441 176.590 176.117 0.054 0.000 0.987 238 I CA -0.885 60.484 61.300 0.115 0.000 1.185 238 I CB 1.567 39.631 38.000 0.106 0.000 1.341 238 I HN 0.181 nan 8.210 nan 0.000 0.455 239 D N 6.388 126.835 120.400 0.077 0.000 2.388 239 D HA 0.556 5.179 4.640 -0.027 0.000 0.254 239 D C -0.340 175.980 176.300 0.034 0.000 1.111 239 D CA -0.203 53.836 54.000 0.066 0.000 0.993 239 D CB 1.534 42.411 40.800 0.128 0.000 1.118 239 D HN 0.300 nan 8.370 nan 0.000 0.502 240 M N 0.068 119.688 119.600 0.033 0.000 2.530 240 M HA 0.272 4.736 4.480 -0.027 0.000 0.307 240 M C -0.900 175.418 176.300 0.030 0.000 1.161 240 M CA -0.731 54.569 55.300 0.001 0.000 0.903 240 M CB 2.586 35.166 32.600 -0.034 0.000 1.711 240 M HN 0.332 nan 8.290 nan 0.000 0.451 241 H N 2.434 121.454 119.070 -0.084 0.000 2.658 241 H HA 0.520 5.060 4.556 -0.027 0.000 0.337 241 H C -1.577 173.674 175.328 -0.128 0.000 1.009 241 H CA -0.640 55.359 56.048 -0.081 0.000 1.231 241 H CB 1.049 30.788 29.762 -0.040 0.000 1.508 241 H HN 0.526 nan 8.280 nan 0.000 0.517 242 I N 4.290 124.492 120.570 -0.612 0.000 2.325 242 I HA 0.082 4.236 4.170 -0.027 0.000 0.291 242 I C 0.246 176.173 176.117 -0.317 0.000 1.019 242 I CA -0.387 60.685 61.300 -0.380 0.000 1.302 242 I CB 0.902 38.694 38.000 -0.346 0.000 1.401 242 I HN 0.742 nan 8.210 nan 0.000 0.485 243 D N 6.729 127.127 120.400 -0.004 0.000 2.453 243 D HA 0.320 4.944 4.640 -0.027 0.000 0.223 243 D C 0.286 176.631 176.300 0.076 0.000 1.183 243 D CA -0.200 53.915 54.000 0.192 0.000 0.933 243 D CB 0.836 41.873 40.800 0.395 0.000 1.038 243 D HN 0.606 nan 8.370 nan 0.000 0.513 244 A N 3.359 126.168 122.820 -0.019 0.000 3.003 244 A HA 0.523 4.826 4.320 -0.027 0.000 0.301 244 A C 1.700 179.328 177.584 0.073 0.000 1.280 244 A CA 0.214 52.221 52.037 -0.051 0.000 0.973 244 A CB -0.059 18.747 19.000 -0.324 0.000 1.110 244 A HN 0.542 nan 8.150 nan 0.000 0.590 245 A N 0.685 123.597 122.820 0.153 0.000 1.915 245 A HA -0.223 4.081 4.320 -0.027 0.000 0.220 245 A C 2.478 180.274 177.584 0.352 0.000 1.198 245 A CA 2.798 54.975 52.037 0.233 0.000 0.647 245 A CB -0.612 18.490 19.000 0.169 0.000 0.825 245 A HN 1.149 nan 8.150 nan 0.000 0.456 246 S N -1.847 114.050 115.700 0.328 0.000 2.444 246 S HA 0.237 4.691 4.470 -0.027 0.000 0.223 246 S C 2.127 176.900 174.600 0.288 0.000 1.054 246 S CA 0.939 59.425 58.200 0.477 0.000 0.947 246 S CB -1.176 62.322 63.200 0.496 0.000 0.850 246 S HN 0.745 nan 8.310 nan 0.000 0.527 247 G N 1.444 110.279 108.800 0.057 0.000 2.479 247 G HA2 0.065 4.008 3.960 -0.027 0.000 0.220 247 G HA3 0.065 4.008 3.960 -0.027 0.000 0.220 247 G C 1.376 176.181 174.900 -0.158 0.000 1.115 247 G CA 0.689 45.683 45.100 -0.177 0.000 0.757 247 G HN 0.677 nan 8.290 nan 0.000 0.560 248 G N 0.035 108.774 108.800 -0.103 0.000 2.462 248 G HA2 -0.090 3.853 3.960 -0.027 0.000 0.220 248 G HA3 -0.090 3.853 3.960 -0.027 0.000 0.220 248 G C 0.962 175.907 174.900 0.075 0.000 1.121 248 G CA 0.352 45.390 45.100 -0.103 0.000 0.758 248 G HN 0.379 nan 8.290 nan 0.000 0.559 249 F N -0.451 119.794 119.950 0.491 0.000 2.708 249 F HA 0.510 5.022 4.527 -0.025 0.000 0.300 249 F C 1.412 177.599 175.800 0.645 0.000 1.118 249 F CA -0.350 58.014 58.000 0.605 0.000 1.307 249 F CB 0.502 39.919 39.000 0.695 0.000 0.986 249 F HN -0.011 nan 8.300 nan 0.000 0.522 250 L N -1.434 120.086 121.223 0.495 0.000 2.738 250 L HA 0.301 4.625 4.340 -0.027 0.000 0.175 250 L C 2.450 179.534 176.870 0.356 0.000 1.125 250 L CA 0.782 55.887 54.840 0.442 0.000 0.857 250 L CB -0.874 41.297 42.059 0.186 0.000 1.300 250 L HN -0.017 nan 8.230 nan 0.000 0.499 251 A N 1.012 123.949 122.820 0.195 0.000 1.917 251 A HA -0.136 4.168 4.320 -0.027 0.000 0.219 251 A C -0.431 177.271 177.584 0.197 0.000 1.182 251 A CA 2.054 54.198 52.037 0.179 0.000 0.633 251 A CB -1.887 17.153 19.000 0.066 0.000 0.819 251 A HN 0.265 nan 8.150 nan 0.000 0.448 252 P HA -0.106 nan 4.420 nan 0.000 0.219 252 P C 0.697 177.877 177.300 -0.199 0.000 1.146 252 P CA 1.025 64.065 63.100 -0.101 0.000 0.808 252 P CB -0.091 31.385 31.700 -0.372 0.000 0.779 253 F N -1.604 118.485 119.950 0.232 0.000 2.437 253 F HA 0.030 4.542 4.527 -0.026 0.000 0.288 253 F C 2.024 177.924 175.800 0.167 0.000 1.085 253 F CA 0.622 58.742 58.000 0.200 0.000 1.430 253 F CB -1.128 38.028 39.000 0.260 0.000 1.120 253 F HN -0.233 nan 8.300 nan 0.000 0.556 254 V N -3.267 116.846 119.914 0.331 0.000 3.605 254 V HA 0.669 4.773 4.120 -0.027 0.000 0.284 254 V C 0.611 176.762 176.094 0.094 0.000 1.386 254 V CA 0.496 62.903 62.300 0.179 0.000 1.053 254 V CB -0.065 31.824 31.823 0.109 0.000 0.857 254 V HN 0.111 nan 8.190 nan 0.000 0.436 255 A N 1.236 124.138 122.820 0.135 0.000 3.448 255 A HA 0.599 4.903 4.320 -0.027 0.000 0.232 255 A C -1.310 176.371 177.584 0.161 0.000 1.018 255 A CA -0.244 51.867 52.037 0.125 0.000 0.996 255 A CB 0.160 19.244 19.000 0.141 0.000 1.283 255 A HN 0.295 nan 8.150 nan 0.000 0.586 256 P HA -0.158 nan 4.420 nan 0.000 0.221 256 P C 0.181 177.548 177.300 0.111 0.000 1.145 256 P CA 1.175 64.361 63.100 0.142 0.000 0.795 256 P CB 0.279 32.048 31.700 0.115 0.000 0.775 257 D N -0.285 120.165 120.400 0.084 0.000 2.349 257 D HA 0.090 4.713 4.640 -0.027 0.000 0.215 257 D C 1.022 177.351 176.300 0.048 0.000 1.016 257 D CA 0.131 54.154 54.000 0.038 0.000 0.870 257 D CB -0.022 40.789 40.800 0.019 0.000 0.917 257 D HN 0.300 nan 8.370 nan 0.000 0.524 258 I N 1.778 122.430 120.570 0.136 0.000 2.517 258 I HA -0.042 4.111 4.170 -0.027 0.000 0.285 258 I C 0.174 176.387 176.117 0.161 0.000 1.106 258 I CA -0.166 61.251 61.300 0.194 0.000 1.402 258 I CB 1.066 39.284 38.000 0.364 0.000 1.399 258 I HN -0.349 nan 8.210 nan 0.000 0.535 259 V N 8.192 128.119 119.914 0.022 0.000 2.322 259 V HA 0.073 4.177 4.120 -0.027 0.000 0.258 259 V C 0.557 176.571 176.094 -0.133 0.000 1.074 259 V CA -0.067 62.149 62.300 -0.141 0.000 0.909 259 V CB -0.093 31.626 31.823 -0.172 0.000 1.090 259 V HN 0.935 nan 8.190 nan 0.000 0.486 260 W N 3.427 124.486 121.300 -0.402 0.000 2.413 260 W HA 0.251 4.895 4.660 -0.027 0.000 0.288 260 W C 0.015 176.146 176.519 -0.645 0.000 0.958 260 W CA 0.194 57.175 57.345 -0.606 0.000 1.333 260 W CB -0.105 28.629 29.460 -1.210 0.000 1.002 260 W HN 0.622 nan 8.180 nan 0.000 0.562 261 D N 0.892 120.385 120.400 -1.511 0.000 2.440 261 D HA 0.155 4.779 4.640 -0.027 0.000 0.282 261 D C 0.907 176.710 176.300 -0.829 0.000 1.189 261 D CA -0.427 52.638 54.000 -1.558 0.000 1.105 261 D CB -0.570 39.112 40.800 -1.864 0.000 1.173 261 D HN -0.238 nan 8.370 nan 0.000 0.577 262 F N -0.403 119.275 119.950 -0.453 0.000 2.583 262 F HA 0.101 4.611 4.527 -0.027 0.000 0.297 262 F C 2.293 177.968 175.800 -0.209 0.000 1.131 262 F CA 0.427 58.288 58.000 -0.232 0.000 1.467 262 F CB -0.550 38.384 39.000 -0.111 0.000 1.097 262 F HN 0.056 nan 8.300 nan 0.000 0.586 263 R N -0.142 120.251 120.500 -0.178 0.000 2.237 263 R HA -0.016 4.307 4.340 -0.027 0.000 0.219 263 R C 0.305 176.485 176.300 -0.200 0.000 1.080 263 R CA 0.480 56.451 56.100 -0.214 0.000 0.995 263 R CB -0.203 29.878 30.300 -0.365 0.000 0.875 263 R HN 0.223 nan 8.270 nan 0.000 0.462 264 L N 1.296 122.387 121.223 -0.220 0.000 2.265 264 L HA 0.203 4.527 4.340 -0.027 0.000 0.288 264 L C -1.679 175.184 176.870 -0.012 0.000 1.058 264 L CA -2.069 52.620 54.840 -0.252 0.000 0.809 264 L CB 1.398 43.296 42.059 -0.269 0.000 1.179 264 L HN -0.199 nan 8.230 nan 0.000 0.429 265 P HA -0.188 nan 4.420 nan 0.000 0.216 265 P C 1.185 178.638 177.300 0.254 0.000 1.157 265 P CA 1.544 64.757 63.100 0.189 0.000 0.880 265 P CB 0.137 31.953 31.700 0.193 0.000 0.791 266 R N -1.010 119.739 120.500 0.416 0.000 2.285 266 R HA 0.025 4.349 4.340 -0.027 0.000 0.213 266 R C 0.153 176.523 176.300 0.117 0.000 1.068 266 R CA 0.238 56.410 56.100 0.120 0.000 1.004 266 R CB -0.524 29.632 30.300 -0.239 0.000 0.873 266 R HN 0.102 nan 8.270 nan 0.000 0.467 267 V N 2.768 122.765 119.914 0.140 0.000 2.397 267 V HA 0.001 4.105 4.120 -0.027 0.000 0.262 267 V C 0.823 177.048 176.094 0.218 0.000 1.047 267 V CA 0.475 62.810 62.300 0.059 0.000 1.003 267 V CB 1.054 32.796 31.823 -0.136 0.000 1.037 267 V HN 0.120 nan 8.190 nan 0.000 0.480 268 K N 2.572 123.105 120.400 0.221 0.000 2.356 268 K HA 0.184 4.488 4.320 -0.027 0.000 0.195 268 K C 0.672 177.527 176.600 0.425 0.000 1.037 268 K CA 0.403 56.888 56.287 0.331 0.000 1.014 268 K CB 0.531 33.211 32.500 0.299 0.000 0.815 268 K HN 0.768 nan 8.250 nan 0.000 0.507 269 S N -0.367 115.481 115.700 0.246 0.000 2.565 269 S HA 0.690 5.143 4.470 -0.027 0.000 0.269 269 S C -0.706 173.667 174.600 -0.379 0.000 1.153 269 S CA -1.015 57.205 58.200 0.033 0.000 0.835 269 S CB 1.686 64.787 63.200 -0.165 0.000 1.122 269 S HN 0.008 nan 8.310 nan 0.000 0.462 270 I N 1.692 122.013 120.570 -0.415 0.000 2.722 270 I HA 0.597 4.750 4.170 -0.027 0.000 0.295 270 I C -0.592 175.348 176.117 -0.295 0.000 1.161 270 I CA -0.625 60.272 61.300 -0.672 0.000 1.032 270 I CB 2.680 40.109 38.000 -0.951 0.000 1.244 270 I HN 0.938 nan 8.210 nan 0.000 0.421 271 S N 3.713 119.279 115.700 -0.223 0.000 2.568 271 S HA 0.994 5.448 4.470 -0.027 0.000 0.293 271 S C -0.756 173.934 174.600 0.149 0.000 1.089 271 S CA -0.681 57.602 58.200 0.138 0.000 0.945 271 S CB 2.659 66.017 63.200 0.263 0.000 1.077 271 S HN 0.958 nan 8.310 nan 0.000 0.485 272 A N 0.972 124.025 122.820 0.387 0.000 2.610 272 A HA 0.791 5.095 4.320 -0.027 0.000 0.291 272 A C -0.809 177.074 177.584 0.499 0.000 1.086 272 A CA -0.862 51.441 52.037 0.444 0.000 0.677 272 A CB 1.221 20.555 19.000 0.555 0.000 1.278 272 A HN 0.848 nan 8.150 nan 0.000 0.414 273 S N 0.494 116.468 115.700 0.456 0.000 2.410 273 S HA 0.446 4.900 4.470 -0.027 0.000 0.304 273 S C 1.358 176.149 174.600 0.319 0.000 1.095 273 S CA 0.078 58.399 58.200 0.202 0.000 1.089 273 S CB 1.294 64.577 63.200 0.138 0.000 0.968 273 S HN 1.280 nan 8.310 nan 0.000 0.480 274 G N 2.023 110.917 108.800 0.157 0.000 2.432 274 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.219 274 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.219 274 G C 1.007 175.918 174.900 0.019 0.000 1.135 274 G CA 0.417 45.582 45.100 0.110 0.000 0.767 274 G HN 0.937 nan 8.290 nan 0.000 0.550 275 H N -0.619 118.491 119.070 0.066 0.000 2.543 275 H HA 0.347 4.887 4.556 -0.028 0.000 0.269 275 H C 1.338 176.678 175.328 0.020 0.000 1.005 275 H CA 0.136 56.193 56.048 0.014 0.000 1.146 275 H CB 0.256 30.002 29.762 -0.026 0.000 1.353 275 H HN 0.255 nan 8.280 nan 0.000 0.595 276 K N 0.577 121.140 120.400 0.273 0.000 4.183 276 K HA 0.154 4.458 4.320 -0.027 0.000 0.171 276 K C 0.713 177.307 176.600 -0.011 0.000 1.146 276 K CA -0.436 55.938 56.287 0.144 0.000 1.795 276 K CB -0.006 32.691 32.500 0.327 0.000 2.483 276 K HN 0.036 nan 8.250 nan 0.000 0.523 277 F N 1.397 121.551 119.950 0.340 0.000 2.802 277 F HA 0.065 4.576 4.527 -0.026 0.000 0.300 277 F C 1.822 177.837 175.800 0.359 0.000 1.168 277 F CA 0.348 58.550 58.000 0.337 0.000 1.433 277 F CB -0.237 38.990 39.000 0.378 0.000 1.115 277 F HN 0.458 nan 8.300 nan 0.000 0.582 278 G N -0.437 108.511 108.800 0.247 0.000 2.744 278 G HA2 0.017 3.961 3.960 -0.027 0.000 0.211 278 G HA3 0.017 3.961 3.960 -0.027 0.000 0.211 278 G C 1.151 176.097 174.900 0.077 0.000 1.143 278 G CA 0.170 45.094 45.100 -0.293 0.000 0.788 278 G HN 0.465 nan 8.290 nan 0.000 0.534 279 L N -2.176 119.108 121.223 0.101 0.000 4.696 279 L HA -0.208 4.116 4.340 -0.027 0.000 0.425 279 L C 1.202 178.098 176.870 0.042 0.000 1.115 279 L CA 0.017 54.890 54.840 0.056 0.000 0.996 279 L CB -2.272 39.769 42.059 -0.031 0.000 2.077 279 L HN 0.394 nan 8.230 nan 0.000 0.792 280 A N -0.543 122.299 122.820 0.038 0.000 2.286 280 A HA 0.766 5.070 4.320 -0.027 0.000 0.286 280 A C -2.133 175.470 177.584 0.031 0.000 1.097 280 A CA -1.155 50.896 52.037 0.023 0.000 0.821 280 A CB 0.386 19.396 19.000 0.015 0.000 1.076 280 A HN -0.017 nan 8.150 nan 0.000 0.490 281 P HA 0.219 nan 4.420 nan 0.000 0.272 281 P C -0.428 176.878 177.300 0.010 0.000 1.230 281 P CA -0.302 62.768 63.100 -0.050 0.000 0.788 281 P CB 0.304 31.933 31.700 -0.120 0.000 0.949 282 L N 1.595 122.793 121.223 -0.042 0.000 2.615 282 L HA 0.088 4.412 4.340 -0.027 0.000 0.284 282 L C 1.446 178.320 176.870 0.008 0.000 1.237 282 L CA 1.387 56.163 54.840 -0.106 0.000 0.905 282 L CB -1.037 40.901 42.059 -0.202 0.000 1.149 282 L HN 0.853 nan 8.230 nan 0.000 0.499 283 G N 2.194 111.141 108.800 0.244 0.000 2.186 283 G HA2 -0.167 3.777 3.960 -0.027 0.000 0.130 283 G HA3 -0.167 3.777 3.960 -0.027 0.000 0.130 283 G C -0.510 174.364 174.900 -0.043 0.000 1.031 283 G CA -0.318 44.827 45.100 0.075 0.000 0.697 283 G HN 0.743 nan 8.290 nan 0.000 0.494 284 C N 0.613 119.885 119.300 -0.046 0.000 2.607 284 C HA 0.889 5.332 4.460 -0.027 0.000 0.350 284 C C 0.594 175.206 174.990 -0.631 0.000 1.101 284 C CA 0.653 59.434 59.018 -0.395 0.000 1.282 284 C CB 0.586 28.171 27.740 -0.258 0.000 1.825 284 C HN 1.419 nan 8.230 nan 0.000 0.460 285 G N 3.335 111.732 108.800 -0.671 0.000 2.680 285 G HA2 0.826 4.770 3.960 -0.027 0.000 0.290 285 G HA3 0.826 4.770 3.960 -0.027 0.000 0.290 285 G C -2.096 172.437 174.900 -0.612 0.000 1.355 285 G CA -0.562 44.257 45.100 -0.468 0.000 0.903 285 G HN 0.735 nan 8.290 nan 0.000 0.474 286 W N -0.783 120.613 121.300 0.160 0.000 3.138 286 W HA 0.584 5.227 4.660 -0.028 0.000 0.331 286 W C -0.967 175.692 176.519 0.233 0.000 1.166 286 W CA -0.880 56.596 57.345 0.219 0.000 1.212 286 W CB 2.613 32.263 29.460 0.317 0.000 1.399 286 W HN 0.424 nan 8.180 nan 0.000 0.514 287 V N 5.701 125.874 119.914 0.432 0.000 2.668 287 V HA 0.617 4.721 4.120 -0.027 0.000 0.304 287 V C -1.389 174.785 176.094 0.134 0.000 1.071 287 V CA -0.739 61.668 62.300 0.179 0.000 0.894 287 V CB 1.069 32.837 31.823 -0.092 0.000 1.008 287 V HN 0.427 nan 8.190 nan 0.000 0.425 288 I N 6.100 126.771 120.570 0.169 0.000 2.569 288 I HA 0.539 4.692 4.170 -0.027 0.000 0.296 288 I C -0.531 175.679 176.117 0.154 0.000 1.028 288 I CA -0.590 60.885 61.300 0.292 0.000 1.082 288 I CB 2.093 40.420 38.000 0.546 0.000 1.264 288 I HN 0.596 nan 8.210 nan 0.000 0.429 289 W N 4.654 126.132 121.300 0.296 0.000 2.627 289 W HA 0.333 4.977 4.660 -0.027 0.000 0.339 289 W C 1.352 177.779 176.519 -0.152 0.000 1.058 289 W CA -0.599 56.865 57.345 0.198 0.000 1.223 289 W CB 1.888 31.444 29.460 0.160 0.000 1.389 289 W HN 0.632 nan 8.180 nan 0.000 0.541 290 R N 0.370 120.804 120.500 -0.111 0.000 2.152 290 R HA -0.132 4.192 4.340 -0.027 0.000 0.232 290 R C -0.457 175.708 176.300 -0.225 0.000 1.117 290 R CA 1.702 57.451 56.100 -0.585 0.000 0.981 290 R CB -0.156 29.960 30.300 -0.306 0.000 0.870 290 R HN 0.478 nan 8.270 nan 0.000 0.451 291 D N -2.376 118.020 120.400 -0.007 0.000 2.738 291 D HA 0.043 4.666 4.640 -0.027 0.000 0.308 291 D C -0.285 176.040 176.300 0.042 0.000 1.311 291 D CA -0.839 53.165 54.000 0.006 0.000 0.799 291 D CB 0.457 41.249 40.800 -0.012 0.000 1.332 291 D HN -0.053 nan 8.370 nan 0.000 0.441 292 E N -0.566 119.637 120.200 0.005 0.000 2.118 292 E HA -0.209 4.125 4.350 -0.027 0.000 0.195 292 E C 1.088 177.665 176.600 -0.038 0.000 0.992 292 E CA 1.256 57.639 56.400 -0.028 0.000 0.804 292 E CB 0.038 29.720 29.700 -0.031 0.000 0.741 292 E HN 0.514 nan 8.360 nan 0.000 0.458 293 E N 0.811 121.009 120.200 -0.004 0.000 2.160 293 E HA -0.156 4.178 4.350 -0.027 0.000 0.195 293 E C 1.763 178.380 176.600 0.030 0.000 0.991 293 E CA 1.183 57.588 56.400 0.009 0.000 0.810 293 E CB -0.104 29.611 29.700 0.026 0.000 0.742 293 E HN 0.268 nan 8.360 nan 0.000 0.466 294 A N -0.315 122.547 122.820 0.071 0.000 2.119 294 A HA 0.040 4.344 4.320 -0.027 0.000 0.217 294 A C 0.754 178.358 177.584 0.035 0.000 1.153 294 A CA 0.274 52.409 52.037 0.163 0.000 0.692 294 A CB -0.065 19.139 19.000 0.341 0.000 0.799 294 A HN 0.232 nan 8.150 nan 0.000 0.458 295 L N 0.778 121.870 121.223 -0.219 0.000 2.318 295 L HA 0.519 4.843 4.340 -0.027 0.000 0.277 295 L C -2.896 173.758 176.870 -0.359 0.000 1.008 295 L CA -2.581 51.929 54.840 -0.549 0.000 0.846 295 L CB 1.208 42.682 42.059 -0.975 0.000 1.220 295 L HN -0.160 nan 8.230 nan 0.000 0.423 296 P HA 0.049 nan 4.420 nan 0.000 0.263 296 P C 0.097 177.216 177.300 -0.302 0.000 1.195 296 P CA 0.021 63.008 63.100 -0.188 0.000 0.762 296 P CB 0.489 32.141 31.700 -0.079 0.000 0.799 297 Q N 3.682 123.356 119.800 -0.209 0.000 2.226 297 Q HA -0.202 4.122 4.340 -0.027 0.000 0.204 297 Q C 0.991 176.843 176.000 -0.247 0.000 0.975 297 Q CA 1.151 56.821 55.803 -0.222 0.000 0.866 297 Q CB -0.426 28.226 28.738 -0.144 0.000 0.915 297 Q HN 0.479 nan 8.270 nan 0.000 0.440 298 E N 1.367 121.448 120.200 -0.199 0.000 2.409 298 E HA -0.107 4.227 4.350 -0.027 0.000 0.198 298 E C 1.694 178.116 176.600 -0.296 0.000 1.024 298 E CA 0.648 56.938 56.400 -0.183 0.000 0.861 298 E CB -0.197 29.500 29.700 -0.006 0.000 0.788 298 E HN 0.491 nan 8.360 nan 0.000 0.521 299 L N 0.790 121.737 121.223 -0.460 0.000 2.585 299 L HA 0.129 4.453 4.340 -0.027 0.000 0.226 299 L C 0.445 177.058 176.870 -0.428 0.000 1.113 299 L CA -0.090 54.400 54.840 -0.582 0.000 0.876 299 L CB 0.607 42.003 42.059 -1.105 0.000 1.072 299 L HN -0.136 nan 8.230 nan 0.000 0.468 300 V N 0.192 119.886 119.914 -0.366 0.000 2.439 300 V HA 0.243 4.347 4.120 -0.027 0.000 0.282 300 V C -0.536 175.508 176.094 -0.083 0.000 1.039 300 V CA -0.353 61.856 62.300 -0.153 0.000 0.913 300 V CB 1.310 33.007 31.823 -0.210 0.000 0.983 300 V HN -0.072 nan 8.190 nan 0.000 0.460 301 F N 3.572 123.526 119.950 0.006 0.000 2.388 301 F HA 0.475 4.986 4.527 -0.027 0.000 0.358 301 F C 0.644 176.469 175.800 0.042 0.000 1.122 301 F CA -0.824 57.200 58.000 0.040 0.000 1.056 301 F CB 1.004 40.059 39.000 0.093 0.000 1.155 301 F HN 0.416 nan 8.300 nan 0.000 0.461 302 N N 2.344 121.110 118.700 0.111 0.000 2.525 302 N HA 0.498 5.222 4.740 -0.027 0.000 0.271 302 N C -0.712 174.866 175.510 0.114 0.000 1.194 302 N CA -0.152 52.949 53.050 0.085 0.000 0.964 302 N CB 1.771 40.276 38.487 0.031 0.000 1.126 302 N HN 0.384 nan 8.380 nan 0.000 0.452 303 V N -1.721 118.248 119.914 0.093 0.000 2.925 303 V HA 0.491 4.595 4.120 -0.027 0.000 0.311 303 V C -0.416 175.734 176.094 0.094 0.000 1.104 303 V CA -1.176 61.181 62.300 0.095 0.000 0.954 303 V CB 2.136 34.008 31.823 0.082 0.000 1.022 303 V HN 0.389 nan 8.190 nan 0.000 0.427 304 D N 2.157 122.614 120.400 0.096 0.000 2.443 304 D HA 0.294 4.918 4.640 -0.027 0.000 0.239 304 D C -1.061 175.347 176.300 0.180 0.000 1.136 304 D CA 0.974 55.036 54.000 0.103 0.000 0.879 304 D CB 0.989 41.831 40.800 0.070 0.000 1.195 304 D HN 0.812 nan 8.370 nan 0.000 0.443 305 Y N 1.872 122.166 120.300 -0.010 0.000 2.275 305 Y HA 0.150 4.684 4.550 -0.028 0.000 0.319 305 Y C -0.290 175.599 175.900 -0.019 0.000 1.204 305 Y CA -0.816 57.272 58.100 -0.021 0.000 1.136 305 Y CB 0.292 38.735 38.460 -0.028 0.000 1.228 305 Y HN 0.415 nan 8.280 nan 0.000 0.413 306 L N 6.554 127.518 121.223 -0.431 0.000 3.762 306 L HA -0.336 3.988 4.340 -0.027 0.000 0.460 306 L C 1.195 177.945 176.870 -0.200 0.000 1.255 306 L CA 1.358 55.957 54.840 -0.401 0.000 0.783 306 L CB -1.543 40.118 42.059 -0.664 0.000 1.600 306 L HN 1.226 nan 8.230 nan 0.000 0.862 307 G N -2.075 106.660 108.800 -0.109 0.000 2.284 307 G HA2 -0.223 3.721 3.960 -0.027 0.000 0.247 307 G HA3 -0.223 3.721 3.960 -0.027 0.000 0.247 307 G C 0.583 175.466 174.900 -0.029 0.000 1.012 307 G CA 0.069 45.133 45.100 -0.060 0.000 0.618 307 G HN 1.120 nan 8.290 nan 0.000 0.521 308 G N -1.234 107.554 108.800 -0.020 0.000 3.175 308 G HA2 0.676 4.620 3.960 -0.027 0.000 0.153 308 G HA3 0.676 4.620 3.960 -0.027 0.000 0.153 308 G C -0.497 174.442 174.900 0.065 0.000 1.216 308 G CA 0.150 45.263 45.100 0.022 0.000 0.943 308 G HN 0.568 nan 8.290 nan 0.000 0.611 309 Q N -1.037 118.815 119.800 0.087 0.000 2.418 309 Q HA 0.538 4.862 4.340 -0.027 0.000 0.282 309 Q C -1.663 174.400 176.000 0.105 0.000 1.044 309 Q CA -0.599 55.264 55.803 0.101 0.000 0.813 309 Q CB 3.235 32.008 28.738 0.059 0.000 1.428 309 Q HN 0.515 nan 8.270 nan 0.000 0.402 310 I N -0.163 120.455 120.570 0.080 0.000 2.608 310 I HA 0.638 4.791 4.170 -0.027 0.000 0.295 310 I C -0.480 175.648 176.117 0.019 0.000 1.049 310 I CA -0.602 60.713 61.300 0.025 0.000 1.063 310 I CB 1.730 39.673 38.000 -0.095 0.000 1.248 310 I HN 0.718 nan 8.210 nan 0.000 0.424 311 G N 3.982 112.796 108.800 0.024 0.000 2.390 311 G HA2 0.489 4.433 3.960 -0.027 0.000 0.270 311 G HA3 0.489 4.433 3.960 -0.027 0.000 0.270 311 G C -0.374 174.576 174.900 0.084 0.000 1.211 311 G CA -0.132 44.993 45.100 0.043 0.000 0.842 311 G HN 0.690 nan 8.290 nan 0.000 0.519 312 T N -0.882 113.761 114.554 0.148 0.000 2.863 312 T HA 0.669 5.003 4.350 -0.027 0.000 0.285 312 T C -1.303 173.614 174.700 0.361 0.000 1.009 312 T CA -0.865 61.367 62.100 0.220 0.000 0.989 312 T CB 1.855 70.832 68.868 0.182 0.000 1.004 312 T HN 0.440 nan 8.240 nan 0.000 0.455 313 F N 2.476 122.533 119.950 0.178 0.000 2.828 313 F HA 0.749 5.260 4.527 -0.027 0.000 0.355 313 F C -0.954 174.964 175.800 0.196 0.000 1.200 313 F CA -1.336 56.760 58.000 0.160 0.000 1.062 313 F CB 0.747 39.794 39.000 0.079 0.000 1.351 313 F HN 1.159 nan 8.300 nan 0.000 0.504 314 A N 5.728 128.645 122.820 0.161 0.000 2.594 314 A HA 0.669 4.973 4.320 -0.027 0.000 0.295 314 A C -0.303 177.287 177.584 0.010 0.000 1.071 314 A CA -0.571 51.473 52.037 0.011 0.000 0.685 314 A CB 1.062 20.147 19.000 0.142 0.000 1.285 314 A HN 0.586 nan 8.150 nan 0.000 0.405 315 I N 0.321 120.871 120.570 -0.033 0.000 2.731 315 I HA 0.006 4.160 4.170 -0.027 0.000 0.260 315 I C 0.619 176.764 176.117 0.047 0.000 1.138 315 I CA 0.302 61.618 61.300 0.027 0.000 1.461 315 I CB -0.010 38.014 38.000 0.040 0.000 1.128 315 I HN 0.568 nan 8.210 nan 0.000 0.438 316 N N 0.218 118.930 118.700 0.021 0.000 2.463 316 N HA 0.163 4.887 4.740 -0.027 0.000 0.270 316 N C -0.011 175.597 175.510 0.164 0.000 1.205 316 N CA -0.073 53.007 53.050 0.050 0.000 0.974 316 N CB 1.785 40.247 38.487 -0.042 0.000 1.197 316 N HN -0.061 nan 8.380 nan 0.000 0.504 317 F N 0.284 120.245 119.950 0.020 0.000 2.138 317 F HA 0.280 4.791 4.527 -0.027 0.000 0.212 317 F C 0.728 176.591 175.800 0.105 0.000 1.162 317 F CA -0.129 57.911 58.000 0.067 0.000 1.251 317 F CB -0.428 38.590 39.000 0.031 0.000 1.676 317 F HN 0.199 nan 8.300 nan 0.000 0.409 318 S N 2.297 118.098 115.700 0.168 0.000 2.549 318 S HA 0.480 4.934 4.470 -0.027 0.000 0.283 318 S C -0.669 173.954 174.600 0.037 0.000 1.320 318 S CA -0.312 57.924 58.200 0.059 0.000 1.058 318 S CB -0.031 63.253 63.200 0.141 0.000 0.882 318 S HN 0.479 nan 8.310 nan 0.000 0.498 319 R N 1.564 122.073 120.500 0.014 0.000 2.753 319 R HA 0.391 4.715 4.340 -0.027 0.000 0.272 319 R C -3.628 172.658 176.300 -0.023 0.000 1.034 319 R CA -1.801 54.281 56.100 -0.030 0.000 0.869 319 R CB 0.420 30.657 30.300 -0.105 0.000 1.264 319 R HN 0.285 nan 8.270 nan 0.000 0.481 320 P HA 0.059 nan 4.420 nan 0.000 0.271 320 P C -0.137 177.145 177.300 -0.030 0.000 1.216 320 P CA -0.069 62.993 63.100 -0.063 0.000 0.776 320 P CB 1.382 33.038 31.700 -0.073 0.000 0.881 321 A N 2.846 125.662 122.820 -0.006 0.000 2.308 321 A HA 0.245 4.548 4.320 -0.027 0.000 0.217 321 A C 2.123 179.728 177.584 0.036 0.000 1.216 321 A CA 0.815 52.907 52.037 0.092 0.000 0.864 321 A CB -1.008 18.036 19.000 0.073 0.000 0.902 321 A HN 0.595 nan 8.150 nan 0.000 0.499 322 G N 0.089 108.875 108.800 -0.022 0.000 2.440 322 G HA2 -0.252 3.692 3.960 -0.027 0.000 0.218 322 G HA3 -0.252 3.692 3.960 -0.027 0.000 0.218 322 G C 1.431 176.315 174.900 -0.026 0.000 1.154 322 G CA 1.216 46.298 45.100 -0.030 0.000 0.767 322 G HN 0.532 nan 8.290 nan 0.000 0.552 323 Q N -0.342 119.429 119.800 -0.049 0.000 2.084 323 Q HA 0.002 4.326 4.340 -0.027 0.000 0.202 323 Q C 2.638 178.631 176.000 -0.012 0.000 0.978 323 Q CA 1.198 56.968 55.803 -0.055 0.000 0.844 323 Q CB -0.616 28.061 28.738 -0.102 0.000 0.898 323 Q HN 0.345 nan 8.270 nan 0.000 0.426 324 V N -0.074 119.852 119.914 0.021 0.000 2.548 324 V HA -0.152 3.951 4.120 -0.027 0.000 0.249 324 V C 1.703 177.897 176.094 0.167 0.000 1.055 324 V CA 1.141 63.522 62.300 0.134 0.000 1.065 324 V CB -0.158 31.801 31.823 0.226 0.000 0.681 324 V HN 0.379 nan 8.190 nan 0.000 0.462 325 I N 0.547 121.194 120.570 0.128 0.000 2.252 325 I HA -0.168 3.986 4.170 -0.027 0.000 0.245 325 I C 2.721 178.936 176.117 0.163 0.000 1.102 325 I CA 1.492 62.883 61.300 0.151 0.000 1.385 325 I CB -0.652 37.405 38.000 0.096 0.000 1.064 325 I HN 0.374 nan 8.210 nan 0.000 0.414 326 A N 0.190 123.060 122.820 0.084 0.000 1.933 326 A HA -0.291 4.012 4.320 -0.027 0.000 0.218 326 A C 2.240 179.886 177.584 0.103 0.000 1.175 326 A CA 1.980 54.063 52.037 0.076 0.000 0.628 326 A CB -0.630 18.364 19.000 -0.009 0.000 0.814 326 A HN 0.436 nan 8.150 nan 0.000 0.444 327 Q N -1.556 118.259 119.800 0.025 0.000 2.084 327 Q HA -0.214 4.110 4.340 -0.027 0.000 0.202 327 Q C 1.858 177.628 176.000 -0.383 0.000 0.978 327 Q CA 2.179 57.876 55.803 -0.177 0.000 0.844 327 Q CB -0.579 28.113 28.738 -0.076 0.000 0.898 327 Q HN 0.692 nan 8.270 nan 0.000 0.426 328 Y N -0.235 119.937 120.300 -0.214 0.000 2.181 328 Y HA -0.268 4.265 4.550 -0.028 0.000 0.288 328 Y C 2.013 177.934 175.900 0.036 0.000 1.146 328 Y CA 1.782 59.826 58.100 -0.094 0.000 1.164 328 Y CB -0.807 37.692 38.460 0.065 0.000 0.982 328 Y HN 0.380 nan 8.280 nan 0.000 0.515 329 Y N 1.190 121.464 120.300 -0.043 0.000 2.128 329 Y HA -0.247 4.291 4.550 -0.021 0.000 0.284 329 Y C 2.189 178.059 175.900 -0.051 0.000 1.154 329 Y CA 2.333 60.387 58.100 -0.077 0.000 1.149 329 Y CB -0.456 37.993 38.460 -0.018 0.000 0.976 329 Y HN 0.108 nan 8.280 nan 0.000 0.505 330 E N -0.093 120.010 120.200 -0.163 0.000 2.077 330 E HA -0.167 4.167 4.350 -0.027 0.000 0.193 330 E C 2.142 178.831 176.600 0.148 0.000 0.989 330 E CA 1.121 57.441 56.400 -0.134 0.000 0.800 330 E CB -0.670 29.068 29.700 0.064 0.000 0.746 330 E HN 0.461 nan 8.360 nan 0.000 0.452 331 F N 1.021 120.990 119.950 0.033 0.000 2.095 331 F HA -0.137 4.375 4.527 -0.025 0.000 0.298 331 F C 2.470 178.202 175.800 -0.112 0.000 1.104 331 F CA 0.741 58.749 58.000 0.014 0.000 1.232 331 F CB -1.171 37.815 39.000 -0.024 0.000 0.987 331 F HN -0.013 nan 8.300 nan 0.000 0.475 332 L N -0.818 120.350 121.223 -0.092 0.000 2.056 332 L HA -0.144 4.180 4.340 -0.027 0.000 0.207 332 L C 2.730 179.500 176.870 -0.166 0.000 1.078 332 L CA 1.068 55.794 54.840 -0.189 0.000 0.749 332 L CB -0.571 41.280 42.059 -0.347 0.000 0.901 332 L HN 0.038 nan 8.230 nan 0.000 0.433 333 R N 0.796 121.116 120.500 -0.299 0.000 2.090 333 R HA -0.084 4.240 4.340 -0.027 0.000 0.228 333 R C 2.015 178.222 176.300 -0.156 0.000 1.110 333 R CA 1.404 57.317 56.100 -0.312 0.000 0.973 333 R CB -0.056 29.819 30.300 -0.708 0.000 0.869 333 R HN 0.362 nan 8.270 nan 0.000 0.440 334 L N -0.891 120.279 121.223 -0.088 0.000 2.269 334 L HA 0.225 4.549 4.340 -0.027 0.000 0.200 334 L C 1.284 178.205 176.870 0.084 0.000 1.069 334 L CA 0.539 55.374 54.840 -0.009 0.000 0.804 334 L CB -0.542 41.476 42.059 -0.069 0.000 0.987 334 L HN 0.412 nan 8.230 nan 0.000 0.468 335 G N 0.337 109.235 108.800 0.163 0.000 2.804 335 G HA2 -0.318 3.626 3.960 -0.027 0.000 0.230 335 G HA3 -0.318 3.626 3.960 -0.027 0.000 0.230 335 G C 0.415 175.399 174.900 0.140 0.000 1.386 335 G CA 0.283 45.449 45.100 0.109 0.000 0.875 335 G HN 0.219 nan 8.290 nan 0.000 0.557 336 R N -0.009 120.564 120.500 0.123 0.000 2.091 336 R HA -0.088 4.236 4.340 -0.027 0.000 0.238 336 R C 2.583 178.963 176.300 0.134 0.000 1.136 336 R CA 1.877 58.101 56.100 0.208 0.000 0.959 336 R CB -0.292 30.149 30.300 0.235 0.000 0.856 336 R HN 0.745 nan 8.270 nan 0.000 0.437 337 E N -0.035 120.222 120.200 0.096 0.000 2.023 337 E HA -0.184 4.150 4.350 -0.027 0.000 0.196 337 E C 2.044 178.667 176.600 0.038 0.000 1.003 337 E CA 1.580 58.020 56.400 0.067 0.000 0.809 337 E CB -0.249 29.480 29.700 0.047 0.000 0.755 337 E HN 0.424 nan 8.360 nan 0.000 0.449 338 G N -0.526 108.289 108.800 0.025 0.000 2.418 338 G HA2 -0.271 3.672 3.960 -0.027 0.000 0.217 338 G HA3 -0.271 3.672 3.960 -0.027 0.000 0.217 338 G C 1.240 176.080 174.900 -0.101 0.000 1.158 338 G CA 1.013 46.094 45.100 -0.030 0.000 0.771 338 G HN 0.304 nan 8.290 nan 0.000 0.545 339 Y N 1.360 121.496 120.300 -0.274 0.000 2.181 339 Y HA -0.102 4.432 4.550 -0.026 0.000 0.288 339 Y C 3.361 179.056 175.900 -0.342 0.000 1.146 339 Y CA 1.774 59.576 58.100 -0.496 0.000 1.164 339 Y CB -0.531 37.111 38.460 -1.364 0.000 0.982 339 Y HN 0.148 nan 8.280 nan 0.000 0.515 340 T N -0.197 114.321 114.554 -0.060 0.000 2.746 340 T HA -0.182 4.151 4.350 -0.027 0.000 0.267 340 T C 1.812 176.568 174.700 0.094 0.000 1.039 340 T CA 1.578 63.746 62.100 0.114 0.000 1.142 340 T CB -0.165 68.804 68.868 0.169 0.000 0.866 340 T HN 0.286 nan 8.240 nan 0.000 0.444 341 K N 0.478 120.902 120.400 0.041 0.000 2.057 341 K HA -0.020 4.283 4.320 -0.027 0.000 0.206 341 K C 2.337 178.953 176.600 0.026 0.000 1.050 341 K CA 0.893 57.199 56.287 0.032 0.000 0.935 341 K CB -0.331 32.173 32.500 0.006 0.000 0.715 341 K HN 0.157 nan 8.250 nan 0.000 0.439 342 V N 1.753 121.661 119.914 -0.009 0.000 2.307 342 V HA -0.224 3.879 4.120 -0.027 0.000 0.245 342 V C 2.334 178.471 176.094 0.073 0.000 1.045 342 V CA 1.562 63.857 62.300 -0.007 0.000 1.024 342 V CB -0.409 31.362 31.823 -0.087 0.000 0.651 342 V HN 0.316 nan 8.190 nan 0.000 0.449 343 Q N 0.115 119.994 119.800 0.131 0.000 2.119 343 Q HA -0.173 4.151 4.340 -0.027 0.000 0.201 343 Q C 2.008 178.179 176.000 0.284 0.000 0.972 343 Q CA 1.573 57.513 55.803 0.229 0.000 0.847 343 Q CB -0.833 28.120 28.738 0.358 0.000 0.903 343 Q HN 0.730 nan 8.270 nan 0.000 0.433 344 N N 0.657 119.509 118.700 0.254 0.000 2.149 344 N HA -0.140 4.584 4.740 -0.027 0.000 0.188 344 N C 1.752 177.369 175.510 0.178 0.000 1.019 344 N CA 0.896 54.091 53.050 0.241 0.000 0.857 344 N CB -0.043 38.529 38.487 0.142 0.000 0.997 344 N HN 0.262 nan 8.380 nan 0.000 0.426 345 A N 0.484 123.371 122.820 0.111 0.000 1.902 345 A HA -0.123 4.181 4.320 -0.027 0.000 0.217 345 A C 2.351 179.979 177.584 0.072 0.000 1.181 345 A CA 1.515 53.590 52.037 0.063 0.000 0.623 345 A CB -0.583 18.432 19.000 0.024 0.000 0.818 345 A HN 0.184 nan 8.150 nan 0.000 0.443 346 S N -1.393 114.352 115.700 0.075 0.000 2.368 346 S HA -0.132 4.322 4.470 -0.027 0.000 0.225 346 S C 1.838 176.434 174.600 -0.005 0.000 1.030 346 S CA 1.492 59.715 58.200 0.037 0.000 0.999 346 S CB -0.558 62.647 63.200 0.008 0.000 0.844 346 S HN 0.641 nan 8.310 nan 0.000 0.459 347 Y N 2.133 122.472 120.300 0.065 0.000 2.224 347 Y HA -0.102 4.432 4.550 -0.026 0.000 0.289 347 Y C 2.776 178.698 175.900 0.037 0.000 1.146 347 Y CA 0.981 59.102 58.100 0.034 0.000 1.182 347 Y CB -0.394 38.079 38.460 0.021 0.000 0.983 347 Y HN 0.188 nan 8.280 nan 0.000 0.524 348 Q N -0.446 119.465 119.800 0.185 0.000 2.124 348 Q HA -0.136 4.188 4.340 -0.027 0.000 0.202 348 Q C 2.532 178.594 176.000 0.102 0.000 0.977 348 Q CA 1.364 57.234 55.803 0.112 0.000 0.850 348 Q CB -0.750 28.024 28.738 0.060 0.000 0.901 348 Q HN 0.389 nan 8.270 nan 0.000 0.429 349 V N 0.970 120.936 119.914 0.087 0.000 2.358 349 V HA -0.205 3.899 4.120 -0.027 0.000 0.246 349 V C 2.363 178.545 176.094 0.147 0.000 1.047 349 V CA 1.614 63.970 62.300 0.093 0.000 1.035 349 V CB -1.005 30.855 31.823 0.062 0.000 0.658 349 V HN 0.304 nan 8.190 nan 0.000 0.452 350 A N 0.134 123.026 122.820 0.121 0.000 1.877 350 A HA -0.130 4.174 4.320 -0.027 0.000 0.216 350 A C 2.437 180.063 177.584 0.070 0.000 1.186 350 A CA 2.146 54.240 52.037 0.095 0.000 0.620 350 A CB -0.863 18.170 19.000 0.054 0.000 0.822 350 A HN 0.557 nan 8.150 nan 0.000 0.443 351 A N -1.415 121.457 122.820 0.086 0.000 1.902 351 A HA -0.130 4.174 4.320 -0.027 0.000 0.217 351 A C 2.155 179.745 177.584 0.009 0.000 1.181 351 A CA 1.794 53.852 52.037 0.035 0.000 0.623 351 A CB -0.886 18.150 19.000 0.059 0.000 0.818 351 A HN 0.766 nan 8.150 nan 0.000 0.443 352 Y N 0.598 120.867 120.300 -0.052 0.000 2.097 352 Y HA -0.201 4.333 4.550 -0.027 0.000 0.282 352 Y C 1.991 177.830 175.900 -0.102 0.000 1.152 352 Y CA 1.968 60.022 58.100 -0.076 0.000 1.136 352 Y CB -0.476 37.943 38.460 -0.069 0.000 0.975 352 Y HN 0.212 nan 8.280 nan 0.000 0.498 353 L N -0.284 120.835 121.223 -0.174 0.000 2.046 353 L HA -0.238 4.086 4.340 -0.027 0.000 0.208 353 L C 2.778 179.473 176.870 -0.293 0.000 1.077 353 L CA 1.203 55.877 54.840 -0.276 0.000 0.747 353 L CB -1.043 40.978 42.059 -0.064 0.000 0.896 353 L HN 0.376 nan 8.230 nan 0.000 0.432 354 A N -0.085 122.608 122.820 -0.212 0.000 1.902 354 A HA -0.287 4.017 4.320 -0.027 0.000 0.217 354 A C 1.964 179.240 177.584 -0.512 0.000 1.181 354 A CA 2.127 53.980 52.037 -0.306 0.000 0.623 354 A CB -0.631 18.179 19.000 -0.317 0.000 0.818 354 A HN 0.437 nan 8.150 nan 0.000 0.443 355 D N -0.735 119.421 120.400 -0.407 0.000 2.117 355 D HA -0.141 4.483 4.640 -0.027 0.000 0.197 355 D C 1.939 178.034 176.300 -0.342 0.000 0.987 355 D CA 1.458 55.242 54.000 -0.360 0.000 0.829 355 D CB -0.002 40.644 40.800 -0.256 0.000 0.961 355 D HN 0.395 nan 8.370 nan 0.000 0.460 356 E N -0.026 119.913 120.200 -0.437 0.000 2.072 356 E HA -0.064 4.270 4.350 -0.027 0.000 0.190 356 E C 2.459 178.870 176.600 -0.314 0.000 0.982 356 E CA 0.424 56.581 56.400 -0.405 0.000 0.803 356 E CB -0.141 29.197 29.700 -0.603 0.000 0.755 356 E HN 0.491 nan 8.360 nan 0.000 0.453 357 I N 1.236 121.589 120.570 -0.362 0.000 2.394 357 I HA -0.194 3.960 4.170 -0.027 0.000 0.251 357 I C 2.400 178.500 176.117 -0.028 0.000 1.136 357 I CA 0.792 61.864 61.300 -0.380 0.000 1.425 357 I CB -0.311 37.305 38.000 -0.641 0.000 1.079 357 I HN -0.032 nan 8.210 nan 0.000 0.425 358 A N 1.037 123.879 122.820 0.035 0.000 2.019 358 A HA -0.192 4.112 4.320 -0.027 0.000 0.219 358 A C 2.206 179.812 177.584 0.038 0.000 1.164 358 A CA 1.412 53.553 52.037 0.174 0.000 0.644 358 A CB -0.378 18.563 19.000 -0.099 0.000 0.805 358 A HN 0.375 nan 8.150 nan 0.000 0.449 359 K N -0.456 119.918 120.400 -0.043 0.000 2.432 359 K HA 0.169 4.472 4.320 -0.027 0.000 0.196 359 K C 1.121 177.707 176.600 -0.023 0.000 1.038 359 K CA 0.570 56.829 56.287 -0.048 0.000 0.986 359 K CB -0.105 32.352 32.500 -0.071 0.000 0.782 359 K HN 0.471 nan 8.250 nan 0.000 0.485 360 L N -0.300 120.933 121.223 0.016 0.000 2.529 360 L HA 0.174 4.498 4.340 -0.027 0.000 0.223 360 L C 0.938 177.834 176.870 0.043 0.000 1.113 360 L CA -0.269 54.620 54.840 0.083 0.000 0.861 360 L CB 0.430 42.598 42.059 0.182 0.000 1.012 360 L HN 0.131 nan 8.230 nan 0.000 0.461 361 G N -0.494 108.166 108.800 -0.232 0.000 2.506 361 G HA2 0.303 4.246 3.960 -0.027 0.000 0.292 361 G HA3 0.303 4.246 3.960 -0.027 0.000 0.292 361 G C -2.926 171.436 174.900 -0.898 0.000 1.425 361 G CA -0.479 44.223 45.100 -0.664 0.000 0.788 361 G HN -0.324 nan 8.290 nan 0.000 0.490 362 P HA 0.259 nan 4.420 nan 0.000 0.237 362 P C -1.280 175.853 177.300 -0.279 0.000 1.788 362 P CA 0.017 62.903 63.100 -0.356 0.000 1.061 362 P CB -0.521 31.054 31.700 -0.208 0.000 1.967 363 Y N -0.309 120.011 120.300 0.033 0.000 2.457 363 Y HA 0.478 5.012 4.550 -0.027 0.000 0.333 363 Y C 0.949 176.844 175.900 -0.009 0.000 1.119 363 Y CA -1.664 56.418 58.100 -0.031 0.000 1.143 363 Y CB 1.496 39.800 38.460 -0.259 0.000 1.230 363 Y HN 0.193 nan 8.280 nan 0.000 0.469 364 E N 2.408 122.685 120.200 0.128 0.000 2.155 364 E HA 0.391 4.725 4.350 -0.027 0.000 0.264 364 E C -1.742 174.903 176.600 0.074 0.000 0.886 364 E CA -0.558 55.926 56.400 0.140 0.000 0.752 364 E CB 0.578 30.336 29.700 0.097 0.000 1.133 364 E HN 0.454 nan 8.360 nan 0.000 0.414 365 F N 4.375 124.404 119.950 0.132 0.000 2.412 365 F HA 0.256 4.767 4.527 -0.027 0.000 0.348 365 F C 1.176 177.034 175.800 0.096 0.000 1.102 365 F CA -0.238 57.839 58.000 0.129 0.000 1.196 365 F CB 0.746 39.787 39.000 0.067 0.000 1.144 365 F HN 0.559 nan 8.300 nan 0.000 0.541 366 I N 0.843 121.546 120.570 0.222 0.000 3.081 366 I HA 0.039 4.193 4.170 -0.027 0.000 0.274 366 I C 0.300 176.509 176.117 0.153 0.000 1.178 366 I CA 0.663 62.055 61.300 0.154 0.000 1.460 366 I CB 0.520 38.578 38.000 0.096 0.000 1.137 366 I HN 0.475 nan 8.210 nan 0.000 0.443 367 C N 0.853 120.264 119.300 0.186 0.000 2.535 367 C HA 0.491 4.935 4.460 -0.027 0.000 0.319 367 C C 0.875 175.978 174.990 0.188 0.000 1.171 367 C CA -0.219 58.878 59.018 0.131 0.000 1.394 367 C CB 0.853 28.636 27.740 0.072 0.000 1.990 367 C HN 0.483 nan 8.230 nan 0.000 0.466 368 T N 0.301 114.917 114.554 0.103 0.000 3.288 368 T HA 0.418 4.752 4.350 -0.027 0.000 0.293 368 T C 0.996 175.715 174.700 0.032 0.000 1.008 368 T CA 0.698 62.825 62.100 0.045 0.000 0.929 368 T CB -0.046 68.779 68.868 -0.072 0.000 1.152 368 T HN 2.252 nan 8.240 nan 0.000 0.517 369 G N 2.226 111.067 108.800 0.068 0.000 2.198 369 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.257 369 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.257 369 G C -0.099 174.924 174.900 0.206 0.000 1.042 369 G CA -0.453 44.738 45.100 0.151 0.000 0.791 369 G HN 0.698 nan 8.290 nan 0.000 0.502 370 R N -0.155 120.390 120.500 0.075 0.000 2.221 370 R HA 0.326 4.650 4.340 -0.027 0.000 0.327 370 R C -1.386 174.831 176.300 -0.137 0.000 1.033 370 R CA -1.795 54.288 56.100 -0.029 0.000 0.887 370 R CB 1.205 31.492 30.300 -0.023 0.000 1.057 370 R HN 0.048 nan 8.270 nan 0.000 0.455 371 P HA -0.220 nan 4.420 nan 0.000 0.217 371 P C 0.566 177.781 177.300 -0.141 0.000 1.148 371 P CA 1.288 63.991 63.100 -0.663 0.000 0.828 371 P CB 0.211 31.466 31.700 -0.742 0.000 0.783 372 D N -0.761 119.615 120.400 -0.041 0.000 2.347 372 D HA -0.114 4.510 4.640 -0.027 0.000 0.213 372 D C 1.260 177.720 176.300 0.266 0.000 0.985 372 D CA 0.929 55.002 54.000 0.122 0.000 0.879 372 D CB -0.531 40.307 40.800 0.063 0.000 0.919 372 D HN 0.285 nan 8.370 nan 0.000 0.526 373 E N -0.176 120.093 120.200 0.115 0.000 2.413 373 E HA 0.379 4.713 4.350 -0.027 0.000 0.203 373 E C 1.102 177.534 176.600 -0.280 0.000 0.957 373 E CA 0.335 56.797 56.400 0.104 0.000 0.950 373 E CB 1.128 30.855 29.700 0.043 0.000 0.957 373 E HN 0.324 nan 8.360 nan 0.000 0.497 374 G N 1.426 109.861 108.800 -0.609 0.000 2.393 374 G HA2 0.303 4.247 3.960 -0.027 0.000 0.264 374 G HA3 0.303 4.247 3.960 -0.027 0.000 0.264 374 G C -1.174 173.185 174.900 -0.901 0.000 1.221 374 G CA -0.659 43.633 45.100 -1.345 0.000 0.912 374 G HN 0.106 nan 8.290 nan 0.000 0.483 375 I N -1.260 118.906 120.570 -0.675 0.000 3.110 375 I HA 0.658 4.811 4.170 -0.027 0.000 0.314 375 I C -2.415 173.473 176.117 -0.382 0.000 1.020 375 I CA -2.461 58.548 61.300 -0.485 0.000 1.169 375 I CB 1.900 39.595 38.000 -0.509 0.000 1.437 375 I HN 0.087 nan 8.210 nan 0.000 0.595 376 P HA 0.274 nan 4.420 nan 0.000 0.249 376 P C -1.027 176.134 177.300 -0.231 0.000 1.737 376 P CA 0.202 62.939 63.100 -0.605 0.000 1.128 376 P CB 0.001 31.233 31.700 -0.781 0.000 1.942 377 A N 1.621 124.359 122.820 -0.137 0.000 2.566 377 A HA 0.703 5.007 4.320 -0.027 0.000 0.292 377 A C -1.213 176.382 177.584 0.018 0.000 1.112 377 A CA -0.614 51.380 52.037 -0.072 0.000 0.707 377 A CB 1.534 20.462 19.000 -0.121 0.000 1.302 377 A HN 0.062 nan 8.150 nan 0.000 0.409 378 V N 0.228 120.183 119.914 0.068 0.000 2.444 378 V HA 0.551 4.655 4.120 -0.027 0.000 0.294 378 V C -0.624 175.591 176.094 0.202 0.000 1.022 378 V CA -0.524 61.883 62.300 0.178 0.000 0.850 378 V CB 0.932 32.875 31.823 0.199 0.000 0.992 378 V HN 1.076 nan 8.190 nan 0.000 0.426 379 C N 7.837 127.275 119.300 0.230 0.000 2.431 379 C HA 0.950 5.394 4.460 -0.027 0.000 0.321 379 C C -0.828 174.226 174.990 0.107 0.000 1.202 379 C CA -0.670 58.401 59.018 0.088 0.000 1.398 379 C CB 0.212 27.982 27.740 0.050 0.000 2.047 379 C HN 0.872 nan 8.230 nan 0.000 0.465 380 F N 3.748 123.512 119.950 -0.310 0.000 2.745 380 F HA 0.855 5.366 4.527 -0.028 0.000 0.316 380 F C -1.023 174.552 175.800 -0.375 0.000 1.155 380 F CA -0.990 56.721 58.000 -0.481 0.000 0.937 380 F CB 1.046 39.393 39.000 -1.089 0.000 1.361 380 F HN 0.681 nan 8.300 nan 0.000 0.472 381 K N 0.872 121.182 120.400 -0.150 0.000 2.495 381 K HA 0.707 5.011 4.320 -0.027 0.000 0.268 381 K C -1.834 174.814 176.600 0.080 0.000 1.008 381 K CA -1.028 55.170 56.287 -0.148 0.000 0.882 381 K CB 2.300 34.718 32.500 -0.138 0.000 1.443 381 K HN 0.838 nan 8.250 nan 0.000 0.447 382 L N 2.063 123.331 121.223 0.074 0.000 2.426 382 L HA 0.216 4.540 4.340 -0.027 0.000 0.271 382 L C 0.228 177.132 176.870 0.055 0.000 1.169 382 L CA -0.496 54.426 54.840 0.136 0.000 0.836 382 L CB 0.471 42.559 42.059 0.049 0.000 1.112 382 L HN 0.567 nan 8.230 nan 0.000 0.465 383 K N 2.116 122.543 120.400 0.046 0.000 2.448 383 K HA 0.020 4.323 4.320 -0.027 0.000 0.278 383 K C -0.539 176.061 176.600 -0.001 0.000 1.009 383 K CA -0.522 55.778 56.287 0.021 0.000 0.995 383 K CB 0.228 32.732 32.500 0.008 0.000 0.917 383 K HN 0.438 nan 8.250 nan 0.000 0.481 384 D N 1.274 121.675 120.400 0.001 0.000 2.571 384 D HA -0.055 4.569 4.640 -0.027 0.000 0.231 384 D C 1.383 177.675 176.300 -0.013 0.000 1.133 384 D CA 1.470 55.465 54.000 -0.007 0.000 0.862 384 D CB 0.617 41.415 40.800 -0.003 0.000 1.179 384 D HN 0.828 nan 8.370 nan 0.000 0.474 385 G N 1.778 110.567 108.800 -0.018 0.000 2.220 385 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.269 385 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.269 385 G C 0.196 175.076 174.900 -0.032 0.000 0.977 385 G CA 0.167 45.254 45.100 -0.022 0.000 0.634 385 G HN 0.524 nan 8.290 nan 0.000 0.539 386 E N 0.841 121.017 120.200 -0.040 0.000 2.283 386 E HA 0.485 4.818 4.350 -0.027 0.000 0.278 386 E C -0.830 175.718 176.600 -0.086 0.000 1.027 386 E CA -0.297 56.066 56.400 -0.061 0.000 0.843 386 E CB 1.665 31.326 29.700 -0.065 0.000 1.062 386 E HN 0.320 nan 8.360 nan 0.000 0.401 387 D N 3.082 123.420 120.400 -0.102 0.000 2.375 387 D HA 0.193 4.817 4.640 -0.027 0.000 0.259 387 D C -1.759 174.434 176.300 -0.179 0.000 1.235 387 D CA -1.518 52.401 54.000 -0.134 0.000 0.924 387 D CB 0.899 41.649 40.800 -0.084 0.000 1.143 387 D HN 0.100 nan 8.370 nan 0.000 0.529 388 P HA 0.207 nan 4.420 nan 0.000 0.249 388 P C 0.823 177.959 177.300 -0.273 0.000 1.241 388 P CA 0.464 63.360 63.100 -0.340 0.000 0.781 388 P CB 0.332 31.696 31.700 -0.560 0.000 1.088 389 G N -0.286 108.384 108.800 -0.216 0.000 2.157 389 G HA2 -0.207 3.736 3.960 -0.027 0.000 0.239 389 G HA3 -0.207 3.736 3.960 -0.027 0.000 0.239 389 G C -0.185 174.753 174.900 0.063 0.000 0.982 389 G CA 0.103 45.178 45.100 -0.041 0.000 0.650 389 G HN 0.583 nan 8.290 nan 0.000 0.527 390 Y N -1.347 118.984 120.300 0.052 0.000 2.656 390 Y HA 0.789 5.323 4.550 -0.027 0.000 0.334 390 Y C -0.115 175.822 175.900 0.062 0.000 1.179 390 Y CA -0.907 57.231 58.100 0.062 0.000 1.050 390 Y CB 0.543 39.044 38.460 0.069 0.000 1.308 390 Y HN 0.707 nan 8.280 nan 0.000 0.456 391 T N -1.108 113.638 114.554 0.320 0.000 2.949 391 T HA 0.465 4.799 4.350 -0.027 0.000 0.287 391 T C 0.519 175.360 174.700 0.235 0.000 1.034 391 T CA -1.022 61.198 62.100 0.200 0.000 1.018 391 T CB 1.293 70.271 68.868 0.183 0.000 1.135 391 T HN 0.847 nan 8.240 nan 0.000 0.532 392 L N -0.144 121.083 121.223 0.006 0.000 2.362 392 L HA -0.017 4.307 4.340 -0.027 0.000 0.219 392 L C 2.044 178.835 176.870 -0.132 0.000 1.134 392 L CA 1.050 55.819 54.840 -0.118 0.000 0.807 392 L CB -0.679 41.164 42.059 -0.359 0.000 0.927 392 L HN 0.688 nan 8.230 nan 0.000 0.447 393 Y N 0.238 120.540 120.300 0.004 0.000 2.200 393 Y HA -0.205 4.329 4.550 -0.027 0.000 0.290 393 Y C 2.493 178.396 175.900 0.006 0.000 1.137 393 Y CA 0.889 58.990 58.100 0.001 0.000 1.163 393 Y CB -0.447 38.022 38.460 0.014 0.000 0.988 393 Y HN 0.219 nan 8.280 nan 0.000 0.518 394 D N -0.239 120.278 120.400 0.196 0.000 2.117 394 D HA -0.151 4.472 4.640 -0.027 0.000 0.197 394 D C 2.215 178.523 176.300 0.013 0.000 0.987 394 D CA 1.017 55.086 54.000 0.115 0.000 0.829 394 D CB -0.456 40.436 40.800 0.153 0.000 0.961 394 D HN 0.247 nan 8.370 nan 0.000 0.460 395 L N 0.898 122.091 121.223 -0.050 0.000 2.046 395 L HA -0.127 4.197 4.340 -0.027 0.000 0.208 395 L C 2.345 179.131 176.870 -0.140 0.000 1.077 395 L CA 1.539 56.259 54.840 -0.199 0.000 0.747 395 L CB -0.857 41.023 42.059 -0.299 0.000 0.896 395 L HN -0.111 nan 8.230 nan 0.000 0.432 396 S N -0.889 114.773 115.700 -0.063 0.000 2.359 396 S HA -0.289 4.165 4.470 -0.027 0.000 0.224 396 S C 2.082 176.687 174.600 0.009 0.000 1.035 396 S CA 1.715 59.905 58.200 -0.016 0.000 1.018 396 S CB -0.408 62.813 63.200 0.034 0.000 0.876 396 S HN 0.651 nan 8.310 nan 0.000 0.448 397 E N 0.054 120.265 120.200 0.019 0.000 2.051 397 E HA -0.164 4.170 4.350 -0.027 0.000 0.192 397 E C 2.379 178.965 176.600 -0.024 0.000 0.991 397 E CA 0.911 57.318 56.400 0.011 0.000 0.799 397 E CB -0.046 29.666 29.700 0.019 0.000 0.748 397 E HN 0.291 nan 8.360 nan 0.000 0.449 398 R N 0.332 120.796 120.500 -0.061 0.000 2.091 398 R HA -0.123 4.201 4.340 -0.027 0.000 0.238 398 R C 2.508 178.774 176.300 -0.056 0.000 1.136 398 R CA 0.872 56.908 56.100 -0.106 0.000 0.959 398 R CB -0.907 29.302 30.300 -0.151 0.000 0.856 398 R HN 0.346 nan 8.270 nan 0.000 0.437 399 L N 0.163 121.370 121.223 -0.026 0.000 2.131 399 L HA -0.081 4.243 4.340 -0.027 0.000 0.210 399 L C 2.741 179.720 176.870 0.181 0.000 1.092 399 L CA 1.062 55.954 54.840 0.087 0.000 0.759 399 L CB -0.374 41.708 42.059 0.038 0.000 0.903 399 L HN 0.146 nan 8.230 nan 0.000 0.435 400 R N 0.601 121.155 120.500 0.091 0.000 2.148 400 R HA -0.129 4.195 4.340 -0.027 0.000 0.227 400 R C 2.190 178.503 176.300 0.022 0.000 1.103 400 R CA 0.889 57.031 56.100 0.071 0.000 0.983 400 R CB -0.118 30.207 30.300 0.041 0.000 0.874 400 R HN 0.361 nan 8.270 nan 0.000 0.451 401 L N 0.150 121.372 121.223 -0.001 0.000 2.265 401 L HA -0.118 4.206 4.340 -0.027 0.000 0.215 401 L C 1.894 178.742 176.870 -0.037 0.000 1.117 401 L CA 0.964 55.782 54.840 -0.037 0.000 0.782 401 L CB -0.170 41.843 42.059 -0.078 0.000 0.914 401 L HN 0.089 nan 8.230 nan 0.000 0.441 402 R N -0.199 120.299 120.500 -0.002 0.000 2.393 402 R HA 0.194 4.518 4.340 -0.027 0.000 0.244 402 R C 1.191 177.333 176.300 -0.264 0.000 0.920 402 R CA 0.717 56.777 56.100 -0.066 0.000 1.076 402 R CB 0.664 31.014 30.300 0.082 0.000 1.119 402 R HN 0.401 nan 8.270 nan 0.000 0.524 403 G N 0.433 109.131 108.800 -0.170 0.000 2.195 403 G HA2 -0.238 3.706 3.960 -0.027 0.000 0.246 403 G HA3 -0.238 3.706 3.960 -0.027 0.000 0.246 403 G C -0.263 174.530 174.900 -0.177 0.000 0.984 403 G CA -0.141 44.831 45.100 -0.214 0.000 0.633 403 G HN 0.303 nan 8.290 nan 0.000 0.525 404 W N 1.273 122.569 121.300 -0.006 0.000 2.218 404 W HA 0.638 5.283 4.660 -0.025 0.000 0.326 404 W C 0.794 177.305 176.519 -0.014 0.000 1.276 404 W CA -0.502 56.833 57.345 -0.016 0.000 1.210 404 W CB 0.626 30.071 29.460 -0.026 0.000 1.143 404 W HN 0.066 nan 8.180 nan 0.000 0.563 405 Q N 2.266 122.213 119.800 0.245 0.000 2.456 405 Q HA 0.365 4.689 4.340 -0.027 0.000 0.252 405 Q C -1.078 174.992 176.000 0.115 0.000 1.042 405 Q CA -0.533 55.353 55.803 0.140 0.000 0.766 405 Q CB 1.602 30.398 28.738 0.096 0.000 1.196 405 Q HN 0.260 nan 8.270 nan 0.000 0.504 406 V N 5.081 125.054 119.914 0.097 0.000 2.325 406 V HA 0.303 4.407 4.120 -0.027 0.000 0.280 406 V C -2.008 174.123 176.094 0.061 0.000 1.016 406 V CA -1.765 60.567 62.300 0.054 0.000 0.818 406 V CB 1.136 32.971 31.823 0.020 0.000 1.019 406 V HN 0.592 nan 8.190 nan 0.000 0.434 407 P HA 0.334 nan 4.420 nan 0.000 0.271 407 P C -0.651 176.726 177.300 0.129 0.000 1.216 407 P CA 0.087 63.299 63.100 0.187 0.000 0.771 407 P CB 1.576 33.447 31.700 0.284 0.000 0.864 408 A N 4.084 126.972 122.820 0.114 0.000 2.343 408 A HA 0.849 5.153 4.320 -0.027 0.000 0.316 408 A C -0.779 176.840 177.584 0.059 0.000 1.104 408 A CA -0.525 51.407 52.037 -0.176 0.000 0.768 408 A CB 0.652 19.489 19.000 -0.271 0.000 1.213 408 A HN 0.563 nan 8.150 nan 0.000 0.456 409 F N -0.763 119.123 119.950 -0.106 0.000 2.741 409 F HA 0.740 5.250 4.527 -0.027 0.000 0.311 409 F C -0.102 175.689 175.800 -0.014 0.000 1.149 409 F CA -0.569 57.460 58.000 0.047 0.000 0.930 409 F CB 0.894 39.947 39.000 0.089 0.000 1.312 409 F HN 0.537 nan 8.300 nan 0.000 0.450 410 T N 0.584 115.311 114.554 0.289 0.000 2.909 410 T HA 0.688 5.021 4.350 -0.027 0.000 0.286 410 T C -0.048 174.779 174.700 0.212 0.000 1.002 410 T CA -0.749 61.439 62.100 0.145 0.000 1.074 410 T CB 1.166 70.116 68.868 0.137 0.000 0.984 410 T HN 0.753 nan 8.240 nan 0.000 0.495 411 L N 1.437 122.715 121.223 0.092 0.000 2.479 411 L HA 0.594 4.918 4.340 -0.027 0.000 0.248 411 L C 1.418 178.276 176.870 -0.019 0.000 1.205 411 L CA -0.705 54.172 54.840 0.061 0.000 0.817 411 L CB 0.079 42.154 42.059 0.025 0.000 1.162 411 L HN 0.966 nan 8.230 nan 0.000 0.486 412 G N -1.684 107.052 108.800 -0.107 0.000 2.857 412 G HA2 0.537 4.481 3.960 -0.027 0.000 0.217 412 G HA3 0.537 4.481 3.960 -0.027 0.000 0.217 412 G C 0.330 175.188 174.900 -0.069 0.000 1.357 412 G CA -0.110 44.926 45.100 -0.106 0.000 1.033 412 G HN 0.957 nan 8.290 nan 0.000 0.571 413 G N -0.080 108.685 108.800 -0.058 0.000 2.660 413 G HA2 -0.333 3.610 3.960 -0.027 0.000 0.321 413 G HA3 -0.333 3.610 3.960 -0.027 0.000 0.321 413 G C 0.833 175.714 174.900 -0.032 0.000 1.246 413 G CA 0.964 46.040 45.100 -0.040 0.000 1.000 413 G HN 0.717 nan 8.290 nan 0.000 0.550 414 E N 1.360 121.539 120.200 -0.034 0.000 2.444 414 E HA 0.485 4.819 4.350 -0.027 0.000 0.191 414 E C 1.357 177.941 176.600 -0.026 0.000 1.041 414 E CA 0.419 56.802 56.400 -0.028 0.000 0.883 414 E CB 0.405 30.085 29.700 -0.032 0.000 1.024 414 E HN 0.727 nan 8.360 nan 0.000 0.470 415 A N 0.878 123.682 122.820 -0.027 0.000 2.676 415 A HA 0.075 4.379 4.320 -0.027 0.000 0.297 415 A C 1.554 179.130 177.584 -0.014 0.000 1.132 415 A CA -0.329 51.695 52.037 -0.021 0.000 0.972 415 A CB -0.455 18.532 19.000 -0.021 0.000 1.197 415 A HN 0.198 nan 8.150 nan 0.000 0.524 416 T N -3.122 111.426 114.554 -0.010 0.000 3.007 416 T HA -0.084 4.249 4.350 -0.027 0.000 0.270 416 T C 0.661 175.368 174.700 0.012 0.000 1.107 416 T CA 1.539 63.640 62.100 0.002 0.000 1.118 416 T CB -0.218 68.651 68.868 0.002 0.000 0.889 416 T HN 0.249 nan 8.240 nan 0.000 0.506 417 D N 0.782 121.184 120.400 0.003 0.000 2.349 417 D HA 0.258 4.881 4.640 -0.027 0.000 0.215 417 D C 0.423 176.719 176.300 -0.007 0.000 1.016 417 D CA 0.085 54.088 54.000 0.005 0.000 0.870 417 D CB 0.048 40.848 40.800 0.001 0.000 0.917 417 D HN 0.499 nan 8.370 nan 0.000 0.524 418 I N 1.418 121.976 120.570 -0.021 0.000 2.325 418 I HA 0.115 4.269 4.170 -0.027 0.000 0.291 418 I C -0.166 175.895 176.117 -0.093 0.000 1.019 418 I CA -0.537 60.732 61.300 -0.052 0.000 1.302 418 I CB 1.655 39.626 38.000 -0.048 0.000 1.401 418 I HN -0.375 nan 8.210 nan 0.000 0.485 419 V N 7.465 127.284 119.914 -0.158 0.000 2.435 419 V HA 0.438 4.542 4.120 -0.027 0.000 0.290 419 V C 0.091 175.935 176.094 -0.416 0.000 1.030 419 V CA -0.558 61.565 62.300 -0.295 0.000 0.881 419 V CB 1.807 33.401 31.823 -0.382 0.000 0.983 419 V HN 0.567 nan 8.190 nan 0.000 0.445 420 V N 2.979 122.530 119.914 -0.605 0.000 3.001 420 V HA 0.776 4.880 4.120 -0.027 0.000 0.314 420 V C -0.610 174.922 176.094 -0.936 0.000 1.099 420 V CA -0.945 60.922 62.300 -0.722 0.000 0.989 420 V CB 2.100 33.549 31.823 -0.624 0.000 1.040 420 V HN 0.890 nan 8.190 nan 0.000 0.434 421 M N 3.260 122.284 119.600 -0.960 0.000 2.383 421 M HA 0.680 5.144 4.480 -0.027 0.000 0.325 421 M C -0.793 175.145 176.300 -0.603 0.000 1.092 421 M CA -0.646 54.161 55.300 -0.822 0.000 0.961 421 M CB 1.784 33.772 32.600 -1.020 0.000 1.672 421 M HN 0.967 nan 8.290 nan 0.000 0.438 422 R N 4.985 125.339 120.500 -0.243 0.000 2.621 422 R HA 0.690 5.014 4.340 -0.027 0.000 0.292 422 R C -2.033 174.275 176.300 0.014 0.000 0.969 422 R CA -0.520 55.558 56.100 -0.036 0.000 0.887 422 R CB 1.548 31.945 30.300 0.162 0.000 1.180 422 R HN 0.853 nan 8.270 nan 0.000 0.450 423 I N 4.647 125.229 120.570 0.020 0.000 2.418 423 I HA 0.287 4.441 4.170 -0.027 0.000 0.287 423 I C -0.525 175.549 176.117 -0.071 0.000 1.008 423 I CA -0.974 60.313 61.300 -0.021 0.000 1.104 423 I CB 1.966 39.979 38.000 0.022 0.000 1.264 423 I HN 0.501 nan 8.210 nan 0.000 0.438 424 M N 6.971 126.480 119.600 -0.151 0.000 2.157 424 M HA 0.347 4.811 4.480 -0.027 0.000 0.354 424 M C -1.037 175.153 176.300 -0.185 0.000 1.170 424 M CA -0.210 54.966 55.300 -0.207 0.000 1.060 424 M CB 0.602 33.015 32.600 -0.311 0.000 1.615 424 M HN 0.572 nan 8.290 nan 0.000 0.460 425 C N 6.508 125.778 119.300 -0.049 0.000 2.184 425 C HA 0.567 5.011 4.460 -0.027 0.000 0.328 425 C C 0.439 175.513 174.990 0.141 0.000 1.081 425 C CA -0.863 58.222 59.018 0.112 0.000 1.533 425 C CB -1.056 26.809 27.740 0.208 0.000 1.905 425 C HN 0.849 nan 8.230 nan 0.000 0.439 426 R N 0.836 121.392 120.500 0.093 0.000 2.606 426 R HA 0.539 4.862 4.340 -0.027 0.000 0.249 426 R C 0.395 176.775 176.300 0.133 0.000 1.127 426 R CA -0.895 55.243 56.100 0.064 0.000 1.133 426 R CB 0.833 31.085 30.300 -0.080 0.000 1.243 426 R HN 0.603 nan 8.270 nan 0.000 0.558 427 R N 0.163 120.714 120.500 0.086 0.000 2.522 427 R HA 0.065 4.389 4.340 -0.027 0.000 0.284 427 R C 0.269 176.607 176.300 0.064 0.000 1.032 427 R CA 1.438 57.581 56.100 0.070 0.000 1.049 427 R CB 0.061 30.407 30.300 0.077 0.000 0.956 427 R HN 0.888 nan 8.270 nan 0.000 0.422 428 G N 3.397 112.173 108.800 -0.040 0.000 2.159 428 G HA2 -0.255 3.688 3.960 -0.027 0.000 0.227 428 G HA3 -0.255 3.688 3.960 -0.027 0.000 0.227 428 G C -0.386 174.600 174.900 0.143 0.000 0.986 428 G CA 0.016 45.044 45.100 -0.120 0.000 0.651 428 G HN 0.576 nan 8.290 nan 0.000 0.523 429 F N 3.545 123.535 119.950 0.068 0.000 2.471 429 F HA 0.442 4.952 4.527 -0.029 0.000 0.318 429 F C 0.777 176.674 175.800 0.162 0.000 1.308 429 F CA -1.659 56.494 58.000 0.255 0.000 1.162 429 F CB 0.057 39.181 39.000 0.206 0.000 1.383 429 F HN 0.308 nan 8.300 nan 0.000 0.552 430 E N 1.210 121.409 120.200 -0.002 0.000 2.425 430 E HA -0.082 4.252 4.350 -0.027 0.000 0.258 430 E C 1.234 177.712 176.600 -0.204 0.000 1.151 430 E CA -0.283 56.053 56.400 -0.107 0.000 0.958 430 E CB 0.634 30.269 29.700 -0.109 0.000 0.968 430 E HN 0.544 nan 8.360 nan 0.000 0.451 431 M N 1.214 120.700 119.600 -0.190 0.000 2.089 431 M HA -0.248 4.216 4.480 -0.027 0.000 0.257 431 M C 1.582 177.759 176.300 -0.206 0.000 1.071 431 M CA 2.621 57.773 55.300 -0.246 0.000 1.096 431 M CB -0.754 31.693 32.600 -0.255 0.000 1.330 431 M HN 0.778 nan 8.290 nan 0.000 0.403 432 D N -1.184 119.144 120.400 -0.119 0.000 2.123 432 D HA -0.218 4.406 4.640 -0.027 0.000 0.196 432 D C 1.770 178.099 176.300 0.048 0.000 0.992 432 D CA 1.378 55.353 54.000 -0.042 0.000 0.833 432 D CB -0.260 40.531 40.800 -0.015 0.000 0.954 432 D HN 0.406 nan 8.370 nan 0.000 0.455 433 F N 0.938 120.798 119.950 -0.150 0.000 2.146 433 F HA 0.053 4.566 4.527 -0.023 0.000 0.298 433 F C 2.182 177.882 175.800 -0.166 0.000 1.096 433 F CA 1.321 59.279 58.000 -0.070 0.000 1.275 433 F CB -0.816 38.156 39.000 -0.048 0.000 1.008 433 F HN 0.032 nan 8.300 nan 0.000 0.480 434 A N -0.527 121.960 122.820 -0.554 0.000 2.015 434 A HA -0.189 4.115 4.320 -0.027 0.000 0.219 434 A C 2.042 179.485 177.584 -0.235 0.000 1.163 434 A CA 1.634 53.235 52.037 -0.726 0.000 0.646 434 A CB -0.775 17.763 19.000 -0.770 0.000 0.806 434 A HN 0.405 nan 8.150 nan 0.000 0.448 435 E N -0.171 119.967 120.200 -0.104 0.000 2.204 435 E HA -0.108 4.226 4.350 -0.027 0.000 0.194 435 E C 1.714 178.325 176.600 0.019 0.000 0.989 435 E CA 0.665 57.076 56.400 0.019 0.000 0.824 435 E CB -0.191 29.517 29.700 0.014 0.000 0.756 435 E HN 0.393 nan 8.360 nan 0.000 0.477 436 L N 0.243 121.488 121.223 0.036 0.000 2.093 436 L HA -0.088 4.236 4.340 -0.027 0.000 0.208 436 L C 2.319 179.245 176.870 0.094 0.000 1.085 436 L CA 1.130 56.055 54.840 0.141 0.000 0.755 436 L CB -1.263 40.969 42.059 0.288 0.000 0.904 436 L HN 0.339 nan 8.230 nan 0.000 0.435 437 L N -0.248 120.849 121.223 -0.210 0.000 2.046 437 L HA -0.197 4.127 4.340 -0.027 0.000 0.208 437 L C 2.412 179.125 176.870 -0.262 0.000 1.077 437 L CA 1.427 55.861 54.840 -0.677 0.000 0.747 437 L CB -0.654 40.816 42.059 -0.982 0.000 0.896 437 L HN 0.131 nan 8.230 nan 0.000 0.432 438 L N -0.097 121.044 121.223 -0.136 0.000 2.042 438 L HA -0.225 4.099 4.340 -0.027 0.000 0.210 438 L C 2.408 179.293 176.870 0.024 0.000 1.076 438 L CA 1.882 56.685 54.840 -0.062 0.000 0.749 438 L CB -0.754 41.272 42.059 -0.055 0.000 0.893 438 L HN 0.430 nan 8.230 nan 0.000 0.432 439 E N -0.726 119.496 120.200 0.038 0.000 2.077 439 E HA -0.229 4.105 4.350 -0.027 0.000 0.193 439 E C 1.772 178.423 176.600 0.085 0.000 0.989 439 E CA 1.377 57.819 56.400 0.069 0.000 0.800 439 E CB -0.171 29.578 29.700 0.081 0.000 0.746 439 E HN 0.564 nan 8.360 nan 0.000 0.452 440 D N -0.207 120.248 120.400 0.092 0.000 2.178 440 D HA -0.145 4.478 4.640 -0.027 0.000 0.202 440 D C 1.664 177.992 176.300 0.047 0.000 0.974 440 D CA 0.749 54.807 54.000 0.096 0.000 0.841 440 D CB -0.176 40.739 40.800 0.192 0.000 0.953 440 D HN 0.185 nan 8.370 nan 0.000 0.478 441 Y N 1.956 122.207 120.300 -0.082 0.000 2.163 441 Y HA -0.158 4.375 4.550 -0.028 0.000 0.288 441 Y C 2.105 177.980 175.900 -0.041 0.000 1.136 441 Y CA 1.488 59.538 58.100 -0.083 0.000 1.147 441 Y CB 0.083 38.477 38.460 -0.111 0.000 0.987 441 Y HN -0.168 nan 8.280 nan 0.000 0.509 442 K N -0.361 120.179 120.400 0.234 0.000 2.057 442 K HA -0.140 4.164 4.320 -0.027 0.000 0.207 442 K C 2.346 178.996 176.600 0.084 0.000 1.049 442 K CA 1.157 57.541 56.287 0.162 0.000 0.931 442 K CB -0.402 32.163 32.500 0.110 0.000 0.714 442 K HN 0.349 nan 8.250 nan 0.000 0.440 443 A N 1.185 124.043 122.820 0.065 0.000 1.902 443 A HA -0.168 4.135 4.320 -0.027 0.000 0.217 443 A C 2.234 179.840 177.584 0.036 0.000 1.181 443 A CA 1.900 53.970 52.037 0.055 0.000 0.623 443 A CB -0.588 18.442 19.000 0.050 0.000 0.818 443 A HN 0.181 nan 8.150 nan 0.000 0.443 444 S N 0.027 115.706 115.700 -0.035 0.000 2.359 444 S HA -0.126 4.328 4.470 -0.027 0.000 0.224 444 S C 1.836 176.386 174.600 -0.084 0.000 1.035 444 S CA 1.574 59.718 58.200 -0.094 0.000 1.018 444 S CB -0.511 62.550 63.200 -0.232 0.000 0.876 444 S HN 0.516 nan 8.310 nan 0.000 0.448 445 L N 1.202 122.342 121.223 -0.139 0.000 2.046 445 L HA -0.106 4.218 4.340 -0.027 0.000 0.208 445 L C 2.727 179.606 176.870 0.016 0.000 1.077 445 L CA 1.025 55.788 54.840 -0.129 0.000 0.747 445 L CB -0.530 41.513 42.059 -0.026 0.000 0.896 445 L HN 0.188 nan 8.230 nan 0.000 0.432 446 K N 0.175 120.611 120.400 0.060 0.000 2.032 446 K HA -0.260 4.044 4.320 -0.027 0.000 0.209 446 K C 2.186 178.862 176.600 0.126 0.000 1.048 446 K CA 1.875 58.216 56.287 0.091 0.000 0.927 446 K CB -0.513 32.043 32.500 0.093 0.000 0.712 446 K HN 0.249 nan 8.250 nan 0.000 0.441 447 Y N 1.261 121.570 120.300 0.015 0.000 2.133 447 Y HA -0.142 4.392 4.550 -0.026 0.000 0.287 447 Y C 2.107 178.058 175.900 0.086 0.000 1.134 447 Y CA 1.634 59.751 58.100 0.027 0.000 1.133 447 Y CB -0.341 38.067 38.460 -0.086 0.000 0.987 447 Y HN -0.019 nan 8.280 nan 0.000 0.502 448 L N -0.656 120.661 121.223 0.156 0.000 2.261 448 L HA -0.224 4.099 4.340 -0.027 0.000 0.216 448 L C 2.677 179.604 176.870 0.095 0.000 1.114 448 L CA 1.498 56.402 54.840 0.107 0.000 0.777 448 L CB -0.601 41.487 42.059 0.048 0.000 0.910 448 L HN 0.252 nan 8.230 nan 0.000 0.440 449 S N -0.579 115.170 115.700 0.081 0.000 2.406 449 S HA -0.107 4.347 4.470 -0.027 0.000 0.224 449 S C 1.418 176.025 174.600 0.012 0.000 1.030 449 S CA 0.810 59.054 58.200 0.072 0.000 0.958 449 S CB 0.017 63.263 63.200 0.077 0.000 0.811 449 S HN 0.385 nan 8.310 nan 0.000 0.489 450 D N 0.259 120.661 120.400 0.002 0.000 2.355 450 D HA 0.105 4.728 4.640 -0.027 0.000 0.218 450 D C -0.251 175.823 176.300 -0.377 0.000 1.004 450 D CA 0.658 54.593 54.000 -0.108 0.000 0.880 450 D CB 0.035 40.817 40.800 -0.030 0.000 0.911 450 D HN 0.493 nan 8.370 nan 0.000 0.528 451 H N -0.615 118.283 119.070 -0.287 0.000 2.616 451 H HA 0.236 4.776 4.556 -0.027 0.000 0.229 451 H C -2.058 173.194 175.328 -0.128 0.000 1.418 451 H CA -1.386 54.499 56.048 -0.271 0.000 1.248 451 H CB 0.464 29.905 29.762 -0.536 0.000 1.822 451 H HN 0.040 nan 8.280 nan 0.000 0.522 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.125 63.100 0.041 0.000 0.800 452 P CB 0.000 31.716 31.700 0.027 0.000 0.726