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 2dgl_1_D 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 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 K N 0.872 121.269 120.400 -0.004 0.000 2.242 4 K HA 0.049 4.369 4.320 0.000 0.000 0.200 4 K C 1.436 178.032 176.600 -0.007 0.000 1.050 4 K CA 0.475 56.758 56.287 -0.005 0.000 0.981 4 K CB 0.318 32.815 32.500 -0.006 0.000 0.795 4 K HN 0.061 nan 8.250 nan 0.000 0.477 5 Q N 0.818 120.613 119.800 -0.008 0.000 2.002 5 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 5 Q C 2.171 178.166 176.000 -0.009 0.000 0.988 5 Q CA 1.678 57.475 55.803 -0.010 0.000 0.843 5 Q CB -0.622 28.111 28.738 -0.009 0.000 0.908 5 Q HN 0.180 nan 8.270 nan 0.000 0.420 6 V N 1.331 121.242 119.914 -0.006 0.000 2.660 6 V HA -0.248 3.872 4.120 0.000 0.000 0.257 6 V C 2.133 178.224 176.094 -0.005 0.000 1.088 6 V CA 2.061 64.359 62.300 -0.004 0.000 1.106 6 V CB -1.079 30.742 31.823 -0.003 0.000 0.686 6 V HN 0.408 nan 8.190 nan 0.000 0.481 7 T N -0.747 113.803 114.554 -0.005 0.000 2.814 7 T HA -0.093 4.257 4.350 0.000 0.000 0.254 7 T C 1.605 176.301 174.700 -0.007 0.000 1.037 7 T CA 1.192 63.289 62.100 -0.005 0.000 1.143 7 T CB -0.358 68.507 68.868 -0.004 0.000 0.866 7 T HN 0.407 nan 8.240 nan 0.000 0.431 8 D N 1.112 121.507 120.400 -0.010 0.000 2.190 8 D HA -0.072 4.568 4.640 0.000 0.000 0.200 8 D C 1.855 178.147 176.300 -0.013 0.000 0.992 8 D CA 0.516 54.508 54.000 -0.013 0.000 0.854 8 D CB -0.330 40.459 40.800 -0.019 0.000 0.936 8 D HN 0.113 nan 8.370 nan 0.000 0.462 9 L N 0.532 121.748 121.223 -0.011 0.000 2.023 9 L HA -0.023 4.317 4.340 0.000 0.000 0.205 9 L C 2.216 179.082 176.870 -0.007 0.000 1.073 9 L CA 1.549 56.383 54.840 -0.010 0.000 0.745 9 L CB -0.442 41.612 42.059 -0.007 0.000 0.900 9 L HN -0.149 nan 8.230 nan 0.000 0.435 10 R N -1.140 119.357 120.500 -0.006 0.000 2.139 10 R HA -0.159 4.181 4.340 0.000 0.000 0.243 10 R C 2.057 178.354 176.300 -0.004 0.000 1.145 10 R CA 1.748 57.845 56.100 -0.004 0.000 0.976 10 R CB -0.176 30.123 30.300 -0.003 0.000 0.866 10 R HN 0.436 nan 8.270 nan 0.000 0.449 11 S N 0.407 116.104 115.700 -0.005 0.000 2.348 11 S HA -0.129 4.341 4.470 0.000 0.000 0.219 11 S C 1.583 176.179 174.600 -0.006 0.000 1.033 11 S CA 1.164 59.362 58.200 -0.004 0.000 0.974 11 S CB -0.144 63.053 63.200 -0.004 0.000 0.868 11 S HN 0.462 nan 8.310 nan 0.000 0.459 12 E N 0.584 120.778 120.200 -0.010 0.000 2.396 12 E HA -0.148 4.202 4.350 0.000 0.000 0.200 12 E C 1.722 178.315 176.600 -0.012 0.000 1.023 12 E CA 0.555 56.947 56.400 -0.013 0.000 0.857 12 E CB -0.066 29.625 29.700 -0.016 0.000 0.775 12 E HN 0.358 nan 8.360 nan 0.000 0.525 13 L N -0.635 120.583 121.223 -0.008 0.000 2.221 13 L HA 0.097 4.437 4.340 0.000 0.000 0.202 13 L C 1.634 178.500 176.870 -0.006 0.000 1.074 13 L CA 1.105 55.940 54.840 -0.007 0.000 0.795 13 L CB 0.136 42.192 42.059 -0.006 0.000 0.960 13 L HN 0.162 nan 8.230 nan 0.000 0.458 14 L N -1.232 119.988 121.223 -0.004 0.000 2.408 14 L HA 0.150 4.490 4.340 0.000 0.000 0.215 14 L C 0.120 176.991 176.870 0.002 0.000 1.081 14 L CA -0.336 54.503 54.840 -0.001 0.000 0.840 14 L CB -0.475 41.585 42.059 0.002 0.000 1.002 14 L HN 0.097 nan 8.230 nan 0.000 0.468 15 D N 1.999 122.400 120.400 0.001 0.000 2.548 15 D HA 0.002 4.642 4.640 0.000 0.000 0.231 15 D C 0.629 176.931 176.300 0.005 0.000 1.142 15 D CA 0.364 54.367 54.000 0.006 0.000 0.866 15 D CB 0.865 41.666 40.800 0.002 0.000 1.190 15 D HN 0.142 nan 8.370 nan 0.000 0.469 16 S N 2.017 117.730 115.700 0.021 0.000 2.608 16 S HA 0.115 4.585 4.470 0.000 0.000 0.261 16 S C 1.297 175.893 174.600 -0.007 0.000 1.314 16 S CA -0.687 57.530 58.200 0.027 0.000 0.992 16 S CB 1.473 64.716 63.200 0.071 0.000 0.935 16 S HN 0.550 nan 8.310 nan 0.000 0.564 17 R N -0.313 120.153 120.500 -0.056 0.000 2.119 17 R HA -0.131 4.209 4.340 0.000 0.000 0.246 17 R C 1.226 177.309 176.300 -0.361 0.000 1.146 17 R CA 2.025 57.976 56.100 -0.248 0.000 0.962 17 R CB -0.426 29.650 30.300 -0.373 0.000 0.863 17 R HN 0.771 nan 8.270 nan 0.000 0.442 18 F N -1.930 118.030 119.950 0.016 0.000 2.746 18 F HA 0.286 4.813 4.527 0.000 0.000 0.297 18 F C 1.975 177.779 175.800 0.007 0.000 1.113 18 F CA 0.494 58.502 58.000 0.012 0.000 1.367 18 F CB 0.557 39.565 39.000 0.013 0.000 1.111 18 F HN 0.118 nan 8.300 nan 0.000 0.590 19 G N -0.130 108.756 108.800 0.144 0.000 3.088 19 G HA2 0.350 4.311 3.960 0.000 0.000 0.217 19 G HA3 0.350 4.311 3.960 0.000 0.000 0.217 19 G C 0.703 175.629 174.900 0.044 0.000 1.159 19 G CA 0.344 45.497 45.100 0.088 0.000 0.760 19 G HN 0.293 nan 8.290 nan 0.000 0.550 20 A N 0.274 123.107 122.820 0.021 0.000 2.386 20 A HA 0.460 4.780 4.320 0.000 0.000 0.248 20 A C 1.437 179.021 177.584 0.000 0.000 1.082 20 A CA 0.065 52.100 52.037 -0.004 0.000 0.789 20 A CB 0.660 19.640 19.000 -0.033 0.000 1.025 20 A HN 0.231 nan 8.150 nan 0.000 0.490 21 K N 0.511 120.907 120.400 -0.006 0.000 2.228 21 K HA -0.074 4.246 4.320 0.000 0.000 0.202 21 K C 1.612 178.205 176.600 -0.011 0.000 1.051 21 K CA 1.444 57.727 56.287 -0.006 0.000 0.960 21 K CB -0.104 32.390 32.500 -0.011 0.000 0.743 21 K HN 0.709 nan 8.250 nan 0.000 0.458 22 S N 1.071 116.759 115.700 -0.020 0.000 2.419 22 S HA -0.125 4.345 4.470 0.000 0.000 0.233 22 S C 1.611 176.197 174.600 -0.024 0.000 1.016 22 S CA 0.909 59.095 58.200 -0.024 0.000 0.974 22 S CB -0.150 63.031 63.200 -0.030 0.000 0.786 22 S HN 0.399 nan 8.310 nan 0.000 0.492 23 I N 1.983 122.539 120.570 -0.024 0.000 3.904 23 I HA 0.088 4.258 4.170 0.000 0.000 0.333 23 I C 1.435 177.563 176.117 0.018 0.000 1.361 23 I CA 0.027 61.318 61.300 -0.016 0.000 1.116 23 I CB 0.053 38.026 38.000 -0.046 0.000 1.028 23 I HN 0.296 nan 8.210 nan 0.000 0.398 24 S N -1.253 114.455 115.700 0.013 0.000 2.575 24 S HA 0.080 4.550 4.470 0.000 0.000 0.215 24 S C 0.887 175.495 174.600 0.014 0.000 0.966 24 S CA 0.152 58.365 58.200 0.021 0.000 0.911 24 S CB -0.454 62.756 63.200 0.016 0.000 0.780 24 S HN 0.482 nan 8.310 nan 0.000 0.514 25 T N -0.523 114.035 114.554 0.006 0.000 2.930 25 T HA 0.697 5.047 4.350 0.000 0.000 0.290 25 T C -0.145 174.556 174.700 0.001 0.000 1.052 25 T CA -1.056 61.046 62.100 0.003 0.000 1.017 25 T CB 0.887 69.754 68.868 -0.001 0.000 1.137 25 T HN 0.199 nan 8.240 nan 0.000 0.511 26 I N 1.927 122.497 120.570 -0.001 0.000 2.638 26 I HA 0.430 4.600 4.170 0.000 0.000 0.286 26 I C 1.313 177.422 176.117 -0.014 0.000 1.088 26 I CA -0.790 60.507 61.300 -0.005 0.000 1.397 26 I CB 0.790 38.787 38.000 -0.004 0.000 1.414 26 I HN 0.950 nan 8.210 nan 0.000 0.566 27 A N 4.471 127.278 122.820 -0.022 0.000 2.483 27 A HA 0.089 4.409 4.320 0.000 0.000 0.238 27 A C 0.090 177.654 177.584 -0.034 0.000 1.070 27 A CA -0.178 51.839 52.037 -0.034 0.000 0.770 27 A CB 0.169 19.142 19.000 -0.045 0.000 1.008 27 A HN 0.714 nan 8.150 nan 0.000 0.497 28 E N 0.667 120.842 120.200 -0.041 0.000 2.392 28 E HA 0.307 4.657 4.350 0.000 0.000 0.264 28 E C 0.674 177.245 176.600 -0.048 0.000 1.024 28 E CA 0.921 57.297 56.400 -0.040 0.000 0.903 28 E CB 0.470 30.141 29.700 -0.047 0.000 0.963 28 E HN 0.657 nan 8.360 nan 0.000 0.432 29 S N 2.141 117.820 115.700 -0.034 0.000 2.911 29 S HA 0.275 4.745 4.470 0.000 0.000 0.261 29 S C 0.704 175.292 174.600 -0.020 0.000 1.021 29 S CA -0.568 57.612 58.200 -0.033 0.000 1.222 29 S CB 0.259 63.443 63.200 -0.027 0.000 1.171 29 S HN 0.305 nan 8.310 nan 0.000 0.669 30 K N 1.221 121.614 120.400 -0.011 0.000 2.380 30 K HA 0.489 4.809 4.320 0.000 0.000 0.200 30 K C 0.318 176.929 176.600 0.018 0.000 1.201 30 K CA 0.532 56.820 56.287 0.003 0.000 0.916 30 K CB 0.559 33.063 32.500 0.006 0.000 1.187 30 K HN 0.276 nan 8.250 nan 0.000 0.498 31 R N -1.062 119.452 120.500 0.025 0.000 2.837 31 R HA 0.351 4.691 4.340 0.000 0.000 0.271 31 R C -1.169 175.183 176.300 0.086 0.000 0.993 31 R CA -0.938 55.200 56.100 0.065 0.000 0.931 31 R CB 1.091 31.430 30.300 0.065 0.000 1.206 31 R HN -0.120 nan 8.270 nan 0.000 0.474 32 F N 2.990 122.935 119.950 -0.008 0.000 2.578 32 F HA 0.171 4.698 4.527 0.000 0.000 0.381 32 F C -1.627 174.167 175.800 -0.010 0.000 1.069 32 F CA -1.391 56.602 58.000 -0.011 0.000 1.231 32 F CB 0.377 39.368 39.000 -0.015 0.000 1.086 32 F HN 0.312 nan 8.300 nan 0.000 0.564 33 P HA -0.078 nan 4.420 nan 0.000 0.266 33 P C 0.240 177.653 177.300 0.188 0.000 1.186 33 P CA -0.039 63.087 63.100 0.043 0.000 0.767 33 P CB 0.606 32.251 31.700 -0.092 0.000 0.820 34 L N 1.315 122.606 121.223 0.114 0.000 2.130 34 L HA 0.063 4.403 4.340 0.000 0.000 0.200 34 L C 1.211 177.989 176.870 -0.153 0.000 1.075 34 L CA 1.560 56.401 54.840 0.002 0.000 0.768 34 L CB -0.832 41.221 42.059 -0.010 0.000 0.933 34 L HN 0.462 nan 8.230 nan 0.000 0.451 35 H N -0.398 118.706 119.070 0.056 0.000 2.615 35 H HA 0.367 4.923 4.556 0.000 0.000 0.346 35 H C -0.424 174.925 175.328 0.036 0.000 1.200 35 H CA -0.859 55.214 56.048 0.042 0.000 1.264 35 H CB 1.021 30.797 29.762 0.024 0.000 1.699 35 H HN 0.162 nan 8.280 nan 0.000 0.567 36 E N 1.443 121.740 120.200 0.162 0.000 2.314 36 E HA 0.445 4.795 4.350 0.000 0.000 0.262 36 E C -0.041 176.603 176.600 0.074 0.000 1.093 36 E CA -0.693 55.761 56.400 0.091 0.000 0.908 36 E CB 1.635 31.375 29.700 0.067 0.000 1.091 36 E HN 0.483 nan 8.360 nan 0.000 0.425 37 M N -1.068 118.555 119.600 0.038 0.000 2.704 37 M HA 0.506 4.986 4.480 0.000 0.000 0.284 37 M C -0.783 175.521 176.300 0.006 0.000 1.275 37 M CA -1.210 54.100 55.300 0.018 0.000 0.811 37 M CB 1.798 34.402 32.600 0.006 0.000 1.741 37 M HN 0.185 nan 8.290 nan 0.000 0.458 38 R N 2.535 123.032 120.500 -0.006 0.000 2.480 38 R HA -0.007 4.333 4.340 0.000 0.000 0.303 38 R C 0.465 176.760 176.300 -0.008 0.000 0.985 38 R CA 0.455 56.548 56.100 -0.012 0.000 1.051 38 R CB 0.133 30.418 30.300 -0.024 0.000 0.935 38 R HN 0.775 nan 8.270 nan 0.000 0.410 39 D N 3.755 124.153 120.400 -0.003 0.000 2.158 39 D HA -0.254 4.386 4.640 0.000 0.000 0.197 39 D C 0.929 177.247 176.300 0.029 0.000 0.995 39 D CA 1.668 55.673 54.000 0.009 0.000 0.846 39 D CB -0.174 40.621 40.800 -0.007 0.000 0.941 39 D HN 0.619 nan 8.370 nan 0.000 0.456 40 D N 1.618 122.020 120.400 0.003 0.000 2.144 40 D HA -0.147 4.493 4.640 0.000 0.000 0.199 40 D C 2.287 178.600 176.300 0.022 0.000 0.984 40 D CA 0.736 54.747 54.000 0.019 0.000 0.834 40 D CB -0.624 40.160 40.800 -0.027 0.000 0.955 40 D HN 0.277 nan 8.370 nan 0.000 0.465 41 V N 1.840 121.734 119.914 -0.034 0.000 2.270 41 V HA -0.174 3.946 4.120 0.000 0.000 0.245 41 V C 3.038 179.103 176.094 -0.048 0.000 1.043 41 V CA 1.845 64.097 62.300 -0.081 0.000 1.014 41 V CB -1.092 30.681 31.823 -0.082 0.000 0.645 41 V HN 0.364 nan 8.190 nan 0.000 0.447 42 A N -0.109 122.703 122.820 -0.013 0.000 1.892 42 A HA -0.298 4.022 4.320 0.000 0.000 0.218 42 A C 2.137 179.719 177.584 -0.004 0.000 1.188 42 A CA 2.401 54.430 52.037 -0.013 0.000 0.631 42 A CB -0.825 18.178 19.000 0.004 0.000 0.822 42 A HN 0.536 nan 8.150 nan 0.000 0.447 43 F N 0.460 120.362 119.950 -0.080 0.000 2.046 43 F HA -0.222 4.305 4.527 0.000 0.000 0.297 43 F C 2.450 178.197 175.800 -0.089 0.000 1.123 43 F CA 2.460 60.413 58.000 -0.079 0.000 1.199 43 F CB -0.686 38.272 39.000 -0.071 0.000 0.972 43 F HN 0.312 nan 8.300 nan 0.000 0.474 44 Q N 0.799 120.539 119.800 -0.100 0.000 2.077 44 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 44 Q C 2.087 177.940 176.000 -0.246 0.000 0.989 44 Q CA 2.552 58.234 55.803 -0.201 0.000 0.853 44 Q CB -0.634 28.007 28.738 -0.162 0.000 0.907 44 Q HN 0.505 nan 8.270 nan 0.000 0.418 45 I N 0.036 120.499 120.570 -0.179 0.000 2.091 45 I HA -0.301 3.869 4.170 0.000 0.000 0.239 45 I C 2.295 178.294 176.117 -0.196 0.000 1.061 45 I CA 1.479 62.697 61.300 -0.137 0.000 1.317 45 I CB -1.297 36.642 38.000 -0.100 0.000 1.031 45 I HN 0.272 nan 8.210 nan 0.000 0.401 46 I N 0.991 121.412 120.570 -0.247 0.000 2.163 46 I HA -0.320 3.850 4.170 0.000 0.000 0.243 46 I C 2.361 178.248 176.117 -0.382 0.000 1.085 46 I CA 1.795 62.934 61.300 -0.269 0.000 1.347 46 I CB -0.704 37.152 38.000 -0.241 0.000 1.044 46 I HN 0.313 nan 8.210 nan 0.000 0.408 47 N N 0.827 119.163 118.700 -0.605 0.000 2.037 47 N HA -0.259 4.481 4.740 0.000 0.000 0.196 47 N C 1.551 176.671 175.510 -0.650 0.000 1.034 47 N CA 2.118 54.753 53.050 -0.691 0.000 0.861 47 N CB -0.140 37.807 38.487 -0.901 0.000 1.039 47 N HN 0.279 nan 8.380 nan 0.000 0.427 48 D N 0.091 120.214 120.400 -0.461 0.000 2.144 48 D HA -0.124 4.516 4.640 0.000 0.000 0.200 48 D C 1.655 177.827 176.300 -0.214 0.000 0.978 48 D CA 0.838 54.640 54.000 -0.330 0.000 0.833 48 D CB -0.317 40.476 40.800 -0.011 0.000 0.961 48 D HN 0.536 nan 8.370 nan 0.000 0.470 49 E N 0.489 120.583 120.200 -0.178 0.000 2.085 49 E HA -0.131 4.219 4.350 0.000 0.000 0.194 49 E C 2.331 178.863 176.600 -0.113 0.000 0.994 49 E CA 0.412 56.750 56.400 -0.104 0.000 0.801 49 E CB -0.140 29.498 29.700 -0.103 0.000 0.743 49 E HN 0.279 nan 8.360 nan 0.000 0.453 50 L N 0.278 121.376 121.223 -0.209 0.000 2.349 50 L HA -0.203 4.137 4.340 0.000 0.000 0.220 50 L C 2.002 178.816 176.870 -0.094 0.000 1.130 50 L CA 0.691 55.426 54.840 -0.175 0.000 0.791 50 L CB -0.381 41.538 42.059 -0.234 0.000 0.918 50 L HN 0.181 nan 8.230 nan 0.000 0.444 51 Y N -1.017 119.257 120.300 -0.045 0.000 2.403 51 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 51 Y C 2.084 177.966 175.900 -0.030 0.000 1.143 51 Y CA 0.396 58.475 58.100 -0.034 0.000 1.257 51 Y CB -0.252 38.189 38.460 -0.031 0.000 0.984 51 Y HN 0.091 nan 8.280 nan 0.000 0.550 52 L N 0.104 121.392 121.223 0.109 0.000 2.622 52 L HA -0.115 4.225 4.340 0.000 0.000 0.233 52 L C 1.136 178.027 176.870 0.033 0.000 1.156 52 L CA 1.226 56.100 54.840 0.057 0.000 0.866 52 L CB -0.809 41.268 42.059 0.030 0.000 0.980 52 L HN 0.221 nan 8.230 nan 0.000 0.448 53 D N 0.132 120.552 120.400 0.034 0.000 2.277 53 D HA 0.133 4.773 4.640 0.000 0.000 0.208 53 D C 1.328 177.644 176.300 0.025 0.000 0.962 53 D CA 0.950 54.961 54.000 0.018 0.000 0.865 53 D CB 0.674 41.479 40.800 0.007 0.000 0.939 53 D HN 0.354 nan 8.370 nan 0.000 0.510 54 G N 0.793 109.616 108.800 0.038 0.000 2.712 54 G HA2 -0.230 3.730 3.960 0.000 0.000 0.683 54 G HA3 -0.230 3.730 3.960 0.000 0.000 0.683 54 G C -0.365 174.552 174.900 0.029 0.000 1.320 54 G CA -0.561 44.553 45.100 0.022 0.000 0.847 54 G HN 0.209 nan 8.290 nan 0.000 0.553 55 N N 1.012 119.716 118.700 0.007 0.000 2.406 55 N HA 0.456 5.196 4.740 0.000 0.000 0.251 55 N C 1.507 177.043 175.510 0.043 0.000 1.069 55 N CA 0.722 53.785 53.050 0.022 0.000 0.947 55 N CB 1.196 39.676 38.487 -0.013 0.000 1.111 55 N HN 1.160 nan 8.380 nan 0.000 0.497 56 A N 5.454 128.312 122.820 0.063 0.000 1.940 56 A HA -0.154 4.166 4.320 0.000 0.000 0.219 56 A C 2.046 179.693 177.584 0.105 0.000 1.176 56 A CA 1.020 53.098 52.037 0.069 0.000 0.631 56 A CB -0.139 18.901 19.000 0.067 0.000 0.814 56 A HN 0.667 nan 8.150 nan 0.000 0.446 57 R N -0.203 120.393 120.500 0.161 0.000 2.152 57 R HA -0.107 4.233 4.340 0.000 0.000 0.232 57 R C 1.672 178.135 176.300 0.272 0.000 1.117 57 R CA 1.416 57.677 56.100 0.269 0.000 0.981 57 R CB -0.508 30.005 30.300 0.356 0.000 0.870 57 R HN 0.740 nan 8.270 nan 0.000 0.451 58 Q N 0.293 120.188 119.800 0.158 0.000 2.360 58 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 58 Q C 0.013 176.091 176.000 0.132 0.000 0.915 58 Q CA -0.261 55.597 55.803 0.092 0.000 0.943 58 Q CB 0.102 28.711 28.738 -0.215 0.000 1.064 58 Q HN 0.080 nan 8.270 nan 0.000 0.511 59 N N 1.334 120.074 118.700 0.067 0.000 2.421 59 N HA 0.012 4.752 4.740 0.000 0.000 0.260 59 N C -0.090 175.401 175.510 -0.031 0.000 1.173 59 N CA 0.188 53.260 53.050 0.036 0.000 0.960 59 N CB 0.320 38.823 38.487 0.026 0.000 1.273 59 N HN 0.190 nan 8.380 nan 0.000 0.497 60 L N 2.122 123.316 121.223 -0.049 0.000 2.685 60 L HA 0.261 4.601 4.340 0.000 0.000 0.233 60 L C 1.565 178.361 176.870 -0.123 0.000 1.173 60 L CA -0.092 54.638 54.840 -0.183 0.000 0.961 60 L CB -0.099 41.797 42.059 -0.270 0.000 1.217 60 L HN 0.517 nan 8.230 nan 0.000 0.478 61 A N -0.864 121.932 122.820 -0.039 0.000 1.973 61 A HA 0.040 4.360 4.320 0.000 0.000 0.210 61 A C 1.379 178.994 177.584 0.052 0.000 1.200 61 A CA 0.457 52.508 52.037 0.024 0.000 0.707 61 A CB 0.002 19.043 19.000 0.068 0.000 0.862 61 A HN 0.263 nan 8.150 nan 0.000 0.461 62 T N -1.802 112.767 114.554 0.025 0.000 2.856 62 T HA 0.311 4.661 4.350 0.000 0.000 0.306 62 T C 0.307 175.035 174.700 0.047 0.000 1.062 62 T CA 0.078 62.224 62.100 0.077 0.000 1.083 62 T CB 0.081 68.957 68.868 0.014 0.000 0.984 62 T HN 0.180 nan 8.240 nan 0.000 0.542 63 F N 0.939 120.806 119.950 -0.138 0.000 2.717 63 F HA 0.322 4.849 4.527 0.000 0.000 0.297 63 F C 1.574 177.188 175.800 -0.309 0.000 1.113 63 F CA -0.578 57.291 58.000 -0.219 0.000 1.319 63 F CB -0.042 38.852 39.000 -0.178 0.000 1.097 63 F HN 0.468 nan 8.300 nan 0.000 0.595 64 C N 1.638 120.919 119.300 -0.032 0.000 2.604 64 C HA 0.229 4.689 4.460 0.000 0.000 0.396 64 C C 0.700 175.639 174.990 -0.084 0.000 1.282 64 C CA -1.217 57.736 59.018 -0.109 0.000 2.292 64 C CB 0.029 27.643 27.740 -0.210 0.000 2.633 64 C HN 0.195 nan 8.230 nan 0.000 0.620 65 Q N 1.465 121.237 119.800 -0.047 0.000 2.304 65 Q HA 0.049 4.389 4.340 0.000 0.000 0.301 65 Q C 1.102 177.126 176.000 0.040 0.000 1.063 65 Q CA 0.876 56.693 55.803 0.023 0.000 0.947 65 Q CB 0.419 29.190 28.738 0.056 0.000 1.201 65 Q HN 0.997 nan 8.270 nan 0.000 0.389 66 T N -1.310 113.313 114.554 0.115 0.000 3.145 66 T HA 0.376 4.726 4.350 0.000 0.000 0.281 66 T C -0.296 174.563 174.700 0.264 0.000 1.003 66 T CA -0.560 61.623 62.100 0.138 0.000 0.901 66 T CB 0.066 69.013 68.868 0.131 0.000 1.112 66 T HN 0.527 nan 8.240 nan 0.000 0.535 67 W N 1.110 122.449 121.300 0.065 0.000 3.296 67 W HA 0.589 5.249 4.660 0.000 0.000 0.314 67 W C -2.318 174.260 176.519 0.098 0.000 1.238 67 W CA -0.566 56.837 57.345 0.097 0.000 1.193 67 W CB 1.521 31.041 29.460 0.099 0.000 1.383 67 W HN -0.061 nan 8.180 nan 0.000 0.545 68 D N 3.173 123.067 120.400 -0.844 0.000 2.756 68 D HA 0.124 4.764 4.640 0.000 0.000 0.226 68 D C -0.818 174.690 176.300 -1.319 0.000 1.186 68 D CA -0.315 53.259 54.000 -0.710 0.000 0.845 68 D CB 2.151 42.726 40.800 -0.376 0.000 1.610 68 D HN 0.437 nan 8.370 nan 0.000 0.465 69 D N -0.173 119.779 120.400 -0.746 0.000 2.360 69 D HA -0.036 4.604 4.640 0.000 0.000 0.242 69 D C 0.940 177.121 176.300 -0.198 0.000 1.184 69 D CA -0.131 53.614 54.000 -0.425 0.000 0.930 69 D CB 1.175 42.042 40.800 0.113 0.000 1.161 69 D HN 0.440 nan 8.370 nan 0.000 0.447 70 E N 0.337 120.456 120.200 -0.135 0.000 2.114 70 E HA -0.304 4.046 4.350 0.000 0.000 0.199 70 E C 1.314 177.855 176.600 -0.098 0.000 1.008 70 E CA 1.327 57.652 56.400 -0.126 0.000 0.810 70 E CB 0.032 29.688 29.700 -0.073 0.000 0.739 70 E HN 0.417 nan 8.360 nan 0.000 0.456 71 N N 0.018 118.636 118.700 -0.137 0.000 2.120 71 N HA -0.142 4.598 4.740 0.000 0.000 0.188 71 N C 1.917 177.202 175.510 -0.376 0.000 1.024 71 N CA 1.204 54.073 53.050 -0.301 0.000 0.852 71 N CB -0.257 37.907 38.487 -0.538 0.000 1.003 71 N HN 0.085 nan 8.380 nan 0.000 0.424 72 V N 1.596 121.321 119.914 -0.315 0.000 2.343 72 V HA -0.205 3.915 4.120 0.000 0.000 0.247 72 V C 2.130 178.105 176.094 -0.198 0.000 1.051 72 V CA 1.394 63.540 62.300 -0.257 0.000 1.036 72 V CB -0.644 31.077 31.823 -0.170 0.000 0.654 72 V HN 0.422 nan 8.190 nan 0.000 0.451 73 H N 0.343 119.276 119.070 -0.227 0.000 2.352 73 H HA -0.159 4.397 4.556 0.000 0.000 0.299 73 H C 2.458 177.698 175.328 -0.147 0.000 1.097 73 H CA 1.874 57.815 56.048 -0.180 0.000 1.311 73 H CB 0.098 29.751 29.762 -0.182 0.000 1.377 73 H HN 0.428 nan 8.280 nan 0.000 0.504 74 K N 0.513 120.893 120.400 -0.033 0.000 2.026 74 K HA -0.090 4.230 4.320 0.000 0.000 0.208 74 K C 2.447 178.995 176.600 -0.086 0.000 1.048 74 K CA 0.746 56.996 56.287 -0.062 0.000 0.929 74 K CB -0.086 32.367 32.500 -0.078 0.000 0.713 74 K HN 0.141 nan 8.250 nan 0.000 0.439 75 L N 0.564 121.708 121.223 -0.132 0.000 2.079 75 L HA -0.218 4.122 4.340 0.000 0.000 0.210 75 L C 2.590 179.406 176.870 -0.090 0.000 1.081 75 L CA 0.904 55.677 54.840 -0.113 0.000 0.752 75 L CB -0.326 41.642 42.059 -0.150 0.000 0.896 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 M N -0.771 118.760 119.600 -0.115 0.000 2.117 76 M HA -0.236 4.245 4.480 0.000 0.000 0.262 76 M C 1.891 178.141 176.300 -0.084 0.000 1.065 76 M CA 1.738 56.971 55.300 -0.112 0.000 1.114 76 M CB -1.062 31.438 32.600 -0.167 0.000 1.361 76 M HN 0.204 nan 8.290 nan 0.000 0.408 77 D N 0.291 120.648 120.400 -0.072 0.000 2.178 77 D HA -0.077 4.563 4.640 0.000 0.000 0.202 77 D C 2.133 178.408 176.300 -0.042 0.000 0.974 77 D CA 0.733 54.703 54.000 -0.050 0.000 0.841 77 D CB 0.112 40.892 40.800 -0.035 0.000 0.953 77 D HN 0.240 nan 8.370 nan 0.000 0.478 78 L N -0.419 120.779 121.223 -0.042 0.000 2.201 78 L HA -0.027 4.313 4.340 0.000 0.000 0.212 78 L C 1.259 178.111 176.870 -0.029 0.000 1.105 78 L CA 0.848 55.671 54.840 -0.029 0.000 0.775 78 L CB 0.067 42.111 42.059 -0.025 0.000 0.913 78 L HN -0.007 nan 8.230 nan 0.000 0.440 79 S N -0.769 114.904 115.700 -0.044 0.000 2.575 79 S HA 0.142 4.612 4.470 0.000 0.000 0.237 79 S C 1.460 176.014 174.600 -0.075 0.000 0.975 79 S CA -0.301 57.864 58.200 -0.059 0.000 0.960 79 S CB 0.341 63.509 63.200 -0.054 0.000 0.822 79 S HN 0.291 nan 8.310 nan 0.000 0.472 80 I N 1.785 122.319 120.570 -0.061 0.000 2.530 80 I HA -0.178 3.992 4.170 0.000 0.000 0.257 80 I C 0.463 176.541 176.117 -0.066 0.000 1.179 80 I CA 1.176 62.440 61.300 -0.060 0.000 1.440 80 I CB 0.147 38.121 38.000 -0.044 0.000 1.087 80 I HN 0.203 nan 8.210 nan 0.000 0.440 81 N N 0.767 119.421 118.700 -0.075 0.000 2.170 81 N HA 0.143 4.883 4.740 0.000 0.000 0.222 81 N C -0.520 174.862 175.510 -0.214 0.000 1.218 81 N CA 0.022 53.020 53.050 -0.085 0.000 0.889 81 N CB 0.439 38.914 38.487 -0.021 0.000 1.083 81 N HN 0.249 nan 8.380 nan 0.000 0.520 82 K N 1.447 121.661 120.400 -0.310 0.000 2.316 82 K HA 0.160 4.480 4.320 0.000 0.000 0.289 82 K C -0.197 176.039 176.600 -0.606 0.000 1.070 82 K CA -0.372 55.496 56.287 -0.698 0.000 0.928 82 K CB 0.684 32.934 32.500 -0.416 0.000 1.039 82 K HN -0.121 nan 8.250 nan 0.000 0.480 83 N N 3.031 121.210 118.700 -0.869 0.000 2.439 83 N HA -0.028 4.712 4.740 0.000 0.000 0.243 83 N C 0.400 175.812 175.510 -0.162 0.000 1.088 83 N CA -0.313 52.554 53.050 -0.305 0.000 0.940 83 N CB 0.267 38.707 38.487 -0.078 0.000 1.180 83 N HN 0.659 nan 8.380 nan 0.000 0.505 84 W N 4.821 125.977 121.300 -0.240 0.000 2.321 84 W HA -0.211 4.449 4.660 0.000 0.000 0.285 84 W C 1.440 177.847 176.519 -0.185 0.000 1.213 84 W CA 0.828 58.062 57.345 -0.185 0.000 1.205 84 W CB -0.043 29.314 29.460 -0.172 0.000 1.134 84 W HN 0.620 nan 8.180 nan 0.000 0.549 85 I N 0.536 120.972 120.570 -0.225 0.000 2.584 85 I HA -0.126 4.044 4.170 0.000 0.000 0.255 85 I C 0.591 176.429 176.117 -0.466 0.000 1.145 85 I CA 1.190 62.176 61.300 -0.525 0.000 1.462 85 I CB -0.455 37.108 38.000 -0.729 0.000 1.102 85 I HN -0.246 nan 8.210 nan 0.000 0.433 86 D N 2.094 122.359 120.400 -0.224 0.000 2.671 86 D HA -0.003 4.637 4.640 0.000 0.000 0.228 86 D C 1.354 177.585 176.300 -0.115 0.000 1.102 86 D CA 0.004 53.948 54.000 -0.093 0.000 1.044 86 D CB 0.181 41.038 40.800 0.094 0.000 1.113 86 D HN 0.215 nan 8.370 nan 0.000 0.480 87 K N 0.742 120.971 120.400 -0.286 0.000 2.089 87 K HA -0.240 4.080 4.320 0.000 0.000 0.210 87 K C 1.732 178.207 176.600 -0.208 0.000 1.048 87 K CA 1.102 57.142 56.287 -0.411 0.000 0.926 87 K CB -0.022 32.105 32.500 -0.620 0.000 0.714 87 K HN 0.247 nan 8.250 nan 0.000 0.448 88 E N 1.159 121.327 120.200 -0.054 0.000 2.208 88 E HA -0.107 4.243 4.350 0.000 0.000 0.193 88 E C 1.490 178.079 176.600 -0.018 0.000 0.988 88 E CA 1.054 57.496 56.400 0.070 0.000 0.828 88 E CB 0.174 29.909 29.700 0.058 0.000 0.763 88 E HN 0.423 nan 8.360 nan 0.000 0.478 89 E N -1.361 118.769 120.200 -0.115 0.000 2.250 89 E HA -0.047 4.303 4.350 0.000 0.000 0.192 89 E C -0.195 176.093 176.600 -0.520 0.000 0.986 89 E CA 0.410 56.616 56.400 -0.323 0.000 0.849 89 E CB 0.256 29.703 29.700 -0.421 0.000 0.797 89 E HN 0.288 nan 8.360 nan 0.000 0.482 90 Y N -0.365 119.911 120.300 -0.040 0.000 2.562 90 Y HA 0.236 4.786 4.550 0.000 0.000 0.363 90 Y C -2.079 173.798 175.900 -0.038 0.000 0.991 90 Y CA -2.279 55.802 58.100 -0.032 0.000 1.121 90 Y CB 0.856 39.287 38.460 -0.048 0.000 1.159 90 Y HN 0.037 nan 8.280 nan 0.000 0.651 91 P HA -0.240 nan 4.420 nan 0.000 0.215 91 P C 1.723 179.117 177.300 0.157 0.000 1.157 91 P CA 1.437 64.646 63.100 0.182 0.000 0.874 91 P CB 0.548 32.369 31.700 0.201 0.000 0.790 92 Q N -0.317 119.557 119.800 0.123 0.000 2.123 92 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 92 Q C 2.154 178.202 176.000 0.079 0.000 0.966 92 Q CA 1.727 57.592 55.803 0.103 0.000 0.845 92 Q CB -1.080 27.714 28.738 0.094 0.000 0.907 92 Q HN 0.102 nan 8.270 nan 0.000 0.439 93 S N 0.216 115.966 115.700 0.082 0.000 2.356 93 S HA -0.155 4.316 4.470 0.000 0.000 0.223 93 S C 1.948 176.558 174.600 0.016 0.000 1.032 93 S CA 1.031 59.269 58.200 0.064 0.000 1.005 93 S CB -0.638 62.600 63.200 0.063 0.000 0.867 93 S HN 0.583 nan 8.310 nan 0.000 0.449 94 A N 1.834 124.615 122.820 -0.066 0.000 1.908 94 A HA 0.009 4.329 4.320 0.000 0.000 0.218 94 A C 2.384 179.925 177.584 -0.072 0.000 1.181 94 A CA 1.887 53.798 52.037 -0.211 0.000 0.627 94 A CB -1.226 17.483 19.000 -0.486 0.000 0.818 94 A HN 0.529 nan 8.150 nan 0.000 0.445 95 A N 0.048 122.890 122.820 0.037 0.000 1.865 95 A HA -0.133 4.187 4.320 0.000 0.000 0.217 95 A C 2.134 179.713 177.584 -0.008 0.000 1.191 95 A CA 1.622 53.706 52.037 0.079 0.000 0.623 95 A CB -0.714 18.347 19.000 0.103 0.000 0.826 95 A HN 0.510 nan 8.150 nan 0.000 0.444 96 I N -0.206 120.333 120.570 -0.052 0.000 2.194 96 I HA -0.291 3.879 4.170 0.000 0.000 0.246 96 I C 2.360 178.404 176.117 -0.122 0.000 1.093 96 I CA 1.794 62.965 61.300 -0.216 0.000 1.355 96 I CB -0.499 37.421 38.000 -0.134 0.000 1.046 96 I HN 0.372 nan 8.210 nan 0.000 0.413 97 D N 1.251 121.692 120.400 0.069 0.000 2.106 97 D HA -0.194 4.446 4.640 0.000 0.000 0.191 97 D C 2.271 178.700 176.300 0.215 0.000 0.997 97 D CA 1.580 55.734 54.000 0.257 0.000 0.834 97 D CB -0.177 40.808 40.800 0.308 0.000 0.956 97 D HN 0.226 nan 8.370 nan 0.000 0.448 98 L N 0.008 121.302 121.223 0.119 0.000 2.042 98 L HA -0.160 4.180 4.340 0.000 0.000 0.210 98 L C 2.774 179.670 176.870 0.043 0.000 1.076 98 L CA 1.235 56.137 54.840 0.103 0.000 0.749 98 L CB -0.581 41.531 42.059 0.088 0.000 0.893 98 L HN 0.108 nan 8.230 nan 0.000 0.432 99 R N -0.666 119.815 120.500 -0.032 0.000 2.105 99 R HA -0.166 4.174 4.340 0.000 0.000 0.239 99 R C 2.414 178.692 176.300 -0.036 0.000 1.135 99 R CA 1.686 57.745 56.100 -0.069 0.000 0.967 99 R CB -0.682 29.483 30.300 -0.226 0.000 0.861 99 R HN 0.415 nan 8.270 nan 0.000 0.442 100 C N 0.043 119.333 119.300 -0.018 0.000 2.429 100 C HA -0.060 4.400 4.460 0.000 0.000 0.277 100 C C 2.758 177.581 174.990 -0.279 0.000 1.262 100 C CA 0.411 59.402 59.018 -0.045 0.000 1.733 100 C CB -0.657 27.068 27.740 -0.025 0.000 2.010 100 C HN 0.293 nan 8.230 nan 0.000 0.483 101 V N 2.059 121.904 119.914 -0.115 0.000 2.282 101 V HA -0.253 3.867 4.120 0.000 0.000 0.249 101 V C 2.241 178.271 176.094 -0.107 0.000 1.057 101 V CA 2.209 64.478 62.300 -0.052 0.000 1.032 101 V CB -0.744 31.175 31.823 0.160 0.000 0.645 101 V HN 0.537 nan 8.190 nan 0.000 0.447 102 N N -0.196 118.459 118.700 -0.075 0.000 2.058 102 N HA -0.140 4.600 4.740 0.000 0.000 0.191 102 N C 1.847 177.253 175.510 -0.173 0.000 1.037 102 N CA 1.736 54.734 53.050 -0.088 0.000 0.848 102 N CB -0.403 38.054 38.487 -0.049 0.000 1.021 102 N HN 0.417 nan 8.380 nan 0.000 0.422 103 M N 0.194 119.665 119.600 -0.215 0.000 2.108 103 M HA -0.140 4.340 4.480 0.000 0.000 0.261 103 M C 2.024 178.025 176.300 -0.499 0.000 1.066 103 M CA 1.176 56.274 55.300 -0.336 0.000 1.107 103 M CB -0.133 32.239 32.600 -0.380 0.000 1.356 103 M HN -0.067 nan 8.290 nan 0.000 0.406 104 V N 0.011 119.570 119.914 -0.590 0.000 2.358 104 V HA -0.233 3.887 4.120 0.000 0.000 0.246 104 V C 2.575 178.222 176.094 -0.746 0.000 1.047 104 V CA 1.867 63.663 62.300 -0.841 0.000 1.035 104 V CB -1.267 29.976 31.823 -0.968 0.000 0.658 104 V HN 0.526 nan 8.190 nan 0.000 0.452 105 A N 0.380 122.970 122.820 -0.384 0.000 1.892 105 A HA -0.357 3.963 4.320 0.000 0.000 0.218 105 A C 2.054 179.547 177.584 -0.152 0.000 1.188 105 A CA 2.479 54.431 52.037 -0.143 0.000 0.631 105 A CB -0.876 18.071 19.000 -0.089 0.000 0.822 105 A HN 0.614 nan 8.150 nan 0.000 0.447 106 D N -1.012 119.258 120.400 -0.217 0.000 2.149 106 D HA -0.151 4.489 4.640 0.000 0.000 0.198 106 D C 1.679 177.809 176.300 -0.284 0.000 0.990 106 D CA 1.222 55.100 54.000 -0.202 0.000 0.839 106 D CB -0.150 40.536 40.800 -0.189 0.000 0.948 106 D HN 0.247 nan 8.370 nan 0.000 0.460 107 L N -0.439 120.549 121.223 -0.390 0.000 2.201 107 L HA -0.013 4.327 4.340 0.000 0.000 0.212 107 L C 0.929 177.630 176.870 -0.281 0.000 1.105 107 L CA 1.162 55.745 54.840 -0.428 0.000 0.775 107 L CB -0.485 41.236 42.059 -0.562 0.000 0.913 107 L HN 0.268 nan 8.230 nan 0.000 0.440 108 W N -0.651 120.484 121.300 -0.274 0.000 3.330 108 W HA 0.231 4.891 4.660 0.000 0.000 0.348 108 W C 0.633 177.082 176.519 -0.117 0.000 1.205 108 W CA -0.081 57.096 57.345 -0.280 0.000 1.841 108 W CB -1.336 28.005 29.460 -0.199 0.000 1.084 108 W HN 0.471 nan 8.180 nan 0.000 0.665 109 H N -1.612 117.511 119.070 0.088 0.000 2.936 109 H HA -0.115 4.441 4.556 0.000 0.000 0.276 109 H C 1.027 176.393 175.328 0.062 0.000 1.216 109 H CA 0.254 56.319 56.048 0.028 0.000 1.132 109 H CB -1.361 28.369 29.762 -0.053 0.000 1.303 109 H HN 0.064 nan 8.280 nan 0.000 0.370 110 A N 0.818 123.713 122.820 0.124 0.000 2.483 110 A HA 0.353 4.673 4.320 0.000 0.000 0.238 110 A C -1.731 175.746 177.584 -0.179 0.000 1.070 110 A CA -0.866 50.976 52.037 -0.326 0.000 0.770 110 A CB 0.221 18.898 19.000 -0.539 0.000 1.008 110 A HN 0.118 nan 8.150 nan 0.000 0.497 111 P HA 0.189 nan 4.420 nan 0.000 0.261 111 P C -0.054 177.191 177.300 -0.093 0.000 1.183 111 P CA 0.668 63.704 63.100 -0.107 0.000 0.761 111 P CB 0.420 32.057 31.700 -0.105 0.000 0.785 112 A N 6.787 129.574 122.820 -0.055 0.000 2.572 112 A HA 0.075 4.395 4.320 0.000 0.000 0.256 112 A C -1.320 176.237 177.584 -0.045 0.000 1.041 112 A CA -0.646 51.364 52.037 -0.045 0.000 0.790 112 A CB -1.317 17.666 19.000 -0.029 0.000 0.947 112 A HN 0.462 nan 8.150 nan 0.000 0.518 113 P HA -0.094 nan 4.420 nan 0.000 0.266 113 P C 0.505 177.792 177.300 -0.021 0.000 1.180 113 P CA 0.238 63.319 63.100 -0.032 0.000 0.765 113 P CB 0.567 32.255 31.700 -0.020 0.000 0.806 114 K N 2.186 122.577 120.400 -0.016 0.000 2.155 114 K HA -0.108 4.212 4.320 0.000 0.000 0.203 114 K C 0.436 177.032 176.600 -0.007 0.000 1.052 114 K CA 1.285 57.565 56.287 -0.012 0.000 0.948 114 K CB -0.378 32.116 32.500 -0.010 0.000 0.728 114 K HN 0.356 nan 8.250 nan 0.000 0.448 115 N N -0.212 118.486 118.700 -0.003 0.000 2.599 115 N HA 0.222 4.962 4.740 0.000 0.000 0.309 115 N C 0.299 175.811 175.510 0.004 0.000 1.743 115 N CA -0.169 52.881 53.050 0.000 0.000 0.918 115 N CB 0.864 39.352 38.487 0.003 0.000 1.339 115 N HN 0.366 nan 8.380 nan 0.000 0.493 116 G N -0.261 108.539 108.800 0.000 0.000 2.175 116 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 116 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 116 G C -0.128 174.777 174.900 0.008 0.000 0.979 116 G CA 0.771 45.872 45.100 0.002 0.000 0.663 116 G HN 0.679 nan 8.290 nan 0.000 0.533 117 Q N -0.112 119.695 119.800 0.012 0.000 2.274 117 Q HA 0.758 5.098 4.340 0.000 0.000 0.268 117 Q C 0.008 176.023 176.000 0.027 0.000 1.015 117 Q CA 0.325 56.143 55.803 0.025 0.000 0.775 117 Q CB 1.499 30.262 28.738 0.042 0.000 1.256 117 Q HN 1.038 nan 8.270 nan 0.000 0.442 118 A N 2.634 125.471 122.820 0.028 0.000 2.287 118 A HA 0.698 5.018 4.320 0.000 0.000 0.273 118 A C -0.688 176.953 177.584 0.096 0.000 1.091 118 A CA -0.491 51.565 52.037 0.032 0.000 0.817 118 A CB 0.801 19.802 19.000 0.002 0.000 1.069 118 A HN 0.561 nan 8.150 nan 0.000 0.492 119 V N 0.883 120.878 119.914 0.134 0.000 2.407 119 V HA 0.717 4.837 4.120 0.000 0.000 0.278 119 V C 0.751 177.100 176.094 0.424 0.000 1.037 119 V CA 0.808 63.256 62.300 0.247 0.000 0.900 119 V CB 0.413 32.373 31.823 0.228 0.000 0.983 119 V HN 1.590 nan 8.190 nan 0.000 0.459 120 G N 2.778 111.885 108.800 0.511 0.000 2.313 120 G HA2 0.529 4.489 3.960 0.000 0.000 0.296 120 G HA3 0.529 4.489 3.960 0.000 0.000 0.296 120 G C -1.008 174.228 174.900 0.559 0.000 1.356 120 G CA 0.162 45.627 45.100 0.609 0.000 0.833 120 G HN 0.827 nan 8.290 nan 0.000 0.552 121 T N -0.730 114.155 114.554 0.552 0.000 2.802 121 T HA 0.546 4.896 4.350 0.000 0.000 0.311 121 T C -1.070 173.875 174.700 0.407 0.000 1.405 121 T CA -0.523 61.883 62.100 0.510 0.000 1.016 121 T CB 1.756 70.924 68.868 0.501 0.000 1.352 121 T HN 0.904 nan 8.240 nan 0.000 0.498 122 N N 0.932 119.786 118.700 0.256 0.000 2.463 122 N HA 0.600 5.340 4.740 0.000 0.000 0.270 122 N C -0.567 174.618 175.510 -0.542 0.000 1.205 122 N CA 0.034 52.819 53.050 -0.441 0.000 0.974 122 N CB 1.677 39.786 38.487 -0.630 0.000 1.197 122 N HN 0.924 nan 8.380 nan 0.000 0.504 123 T N -1.022 113.091 114.554 -0.735 0.000 2.816 123 T HA 0.353 4.703 4.350 0.000 0.000 0.299 123 T C 1.345 175.694 174.700 -0.586 0.000 1.230 123 T CA -0.779 60.978 62.100 -0.572 0.000 1.007 123 T CB 0.677 69.341 68.868 -0.340 0.000 1.289 123 T HN 0.242 nan 8.240 nan 0.000 0.508 124 I N 0.903 121.218 120.570 -0.424 0.000 2.394 124 I HA 0.215 4.385 4.170 0.000 0.000 0.251 124 I C 1.460 177.422 176.117 -0.258 0.000 1.136 124 I CA 1.803 62.912 61.300 -0.318 0.000 1.425 124 I CB -1.250 36.632 38.000 -0.197 0.000 1.079 124 I HN 1.025 nan 8.210 nan 0.000 0.425 125 G N -1.823 106.826 108.800 -0.252 0.000 2.488 125 G HA2 0.215 4.175 3.960 0.000 0.000 0.301 125 G HA3 0.215 4.175 3.960 0.000 0.000 0.301 125 G C 0.207 175.013 174.900 -0.157 0.000 1.339 125 G CA 0.241 45.209 45.100 -0.220 0.000 0.803 125 G HN -0.166 nan 8.290 nan 0.000 0.482 126 S N -0.779 114.882 115.700 -0.064 0.000 2.382 126 S HA -0.115 4.355 4.470 0.000 0.000 0.228 126 S C 2.600 177.150 174.600 -0.084 0.000 1.027 126 S CA 2.280 60.466 58.200 -0.024 0.000 0.991 126 S CB -0.382 62.845 63.200 0.046 0.000 0.823 126 S HN 0.721 nan 8.310 nan 0.000 0.469 127 S N 1.029 116.678 115.700 -0.085 0.000 2.377 127 S HA -0.245 4.225 4.470 0.000 0.000 0.224 127 S C 1.917 176.422 174.600 -0.159 0.000 1.042 127 S CA 2.161 60.281 58.200 -0.133 0.000 1.086 127 S CB -0.692 62.469 63.200 -0.064 0.000 0.995 127 S HN 0.733 nan 8.310 nan 0.000 0.428 128 E N 0.374 120.501 120.200 -0.122 0.000 2.085 128 E HA -0.167 4.183 4.350 0.000 0.000 0.194 128 E C 2.090 178.577 176.600 -0.189 0.000 0.994 128 E CA 1.214 57.531 56.400 -0.138 0.000 0.801 128 E CB -0.502 29.112 29.700 -0.143 0.000 0.743 128 E HN 0.576 nan 8.360 nan 0.000 0.453 129 A N 0.596 123.318 122.820 -0.163 0.000 1.883 129 A HA -0.228 4.092 4.320 0.000 0.000 0.217 129 A C 2.529 180.009 177.584 -0.174 0.000 1.186 129 A CA 1.581 53.542 52.037 -0.126 0.000 0.624 129 A CB -1.069 17.908 19.000 -0.039 0.000 0.822 129 A HN 0.567 nan 8.150 nan 0.000 0.444 130 C N -0.693 118.458 119.300 -0.249 0.000 2.429 130 C HA -0.129 4.331 4.460 0.000 0.000 0.277 130 C C 2.941 177.507 174.990 -0.706 0.000 1.262 130 C CA 1.399 60.123 59.018 -0.491 0.000 1.733 130 C CB -1.257 25.953 27.740 -0.883 0.000 2.010 130 C HN 0.643 nan 8.230 nan 0.000 0.483 131 M N 0.082 119.349 119.600 -0.555 0.000 2.159 131 M HA -0.111 4.369 4.480 0.000 0.000 0.263 131 M C 2.080 178.061 176.300 -0.531 0.000 1.063 131 M CA 1.631 56.590 55.300 -0.568 0.000 1.110 131 M CB -0.595 31.882 32.600 -0.205 0.000 1.374 131 M HN 0.381 nan 8.290 nan 0.000 0.411 132 L N -0.170 120.840 121.223 -0.355 0.000 2.056 132 L HA -0.096 4.244 4.340 0.000 0.000 0.207 132 L C 2.753 179.749 176.870 0.210 0.000 1.078 132 L CA 1.377 56.097 54.840 -0.200 0.000 0.749 132 L CB -1.250 40.647 42.059 -0.270 0.000 0.901 132 L HN 0.394 nan 8.230 nan 0.000 0.433 133 G N -0.448 108.316 108.800 -0.060 0.000 2.422 133 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 133 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 133 G C 1.541 176.311 174.900 -0.217 0.000 1.140 133 G CA 0.707 45.711 45.100 -0.161 0.000 0.775 133 G HN 0.482 nan 8.290 nan 0.000 0.545 134 G N 0.999 109.509 108.800 -0.483 0.000 2.453 134 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 134 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 134 G C 1.879 176.661 174.900 -0.197 0.000 1.201 134 G CA 0.997 45.679 45.100 -0.697 0.000 0.784 134 G HN 0.378 nan 8.290 nan 0.000 0.545 135 M N 0.929 120.417 119.600 -0.185 0.000 2.144 135 M HA -0.120 4.360 4.480 0.000 0.000 0.260 135 M C 3.044 179.512 176.300 0.280 0.000 1.067 135 M CA 1.407 56.774 55.300 0.112 0.000 1.095 135 M CB -0.416 32.152 32.600 -0.053 0.000 1.365 135 M HN 0.348 nan 8.290 nan 0.000 0.406 136 A N 0.542 123.498 122.820 0.226 0.000 1.873 136 A HA -0.229 4.091 4.320 0.000 0.000 0.218 136 A C 2.142 179.902 177.584 0.293 0.000 1.193 136 A CA 2.016 54.186 52.037 0.223 0.000 0.629 136 A CB -0.686 18.586 19.000 0.454 0.000 0.826 136 A HN 0.474 nan 8.150 nan 0.000 0.447 137 M N -1.145 118.622 119.600 0.277 0.000 2.086 137 M HA -0.175 4.305 4.480 0.000 0.000 0.261 137 M C 2.366 178.882 176.300 0.360 0.000 1.067 137 M CA 2.126 57.595 55.300 0.283 0.000 1.116 137 M CB -0.366 32.356 32.600 0.204 0.000 1.348 137 M HN 0.489 nan 8.290 nan 0.000 0.407 138 K N -0.082 120.557 120.400 0.398 0.000 2.044 138 K HA -0.228 4.092 4.320 0.000 0.000 0.210 138 K C 2.020 178.911 176.600 0.486 0.000 1.049 138 K CA 1.671 58.222 56.287 0.440 0.000 0.927 138 K CB -0.210 32.571 32.500 0.469 0.000 0.713 138 K HN 0.462 nan 8.250 nan 0.000 0.443 139 W N 1.306 122.740 121.300 0.223 0.000 2.358 139 W HA -0.163 4.497 4.660 0.000 0.000 0.303 139 W C 2.192 178.800 176.519 0.148 0.000 1.208 139 W CA 1.051 58.493 57.345 0.163 0.000 1.274 139 W CB -0.144 29.364 29.460 0.080 0.000 1.138 139 W HN 0.219 nan 8.180 nan 0.000 0.515 140 R N -0.971 119.761 120.500 0.386 0.000 2.083 140 R HA -0.234 4.106 4.340 0.000 0.000 0.237 140 R C 1.967 178.415 176.300 0.248 0.000 1.137 140 R CA 2.123 58.380 56.100 0.262 0.000 0.951 140 R CB -1.317 29.128 30.300 0.242 0.000 0.851 140 R HN 0.232 nan 8.270 nan 0.000 0.434 141 W N 2.041 123.415 121.300 0.122 0.000 2.353 141 W HA -0.214 4.446 4.660 0.000 0.000 0.319 141 W C 2.461 179.008 176.519 0.046 0.000 1.207 141 W CA 1.661 59.058 57.345 0.086 0.000 1.291 141 W CB -0.365 29.154 29.460 0.097 0.000 1.159 141 W HN -0.058 nan 8.180 nan 0.000 0.478 142 R N 0.860 121.438 120.500 0.130 0.000 2.112 142 R HA -0.270 4.071 4.340 0.000 0.000 0.242 142 R C 2.295 178.443 176.300 -0.253 0.000 1.137 142 R CA 2.581 58.567 56.100 -0.191 0.000 0.944 142 R CB -0.615 29.622 30.300 -0.105 0.000 0.857 142 R HN 0.171 nan 8.270 nan 0.000 0.435 143 K N -0.122 120.214 120.400 -0.107 0.000 2.009 143 K HA -0.199 4.121 4.320 0.000 0.000 0.210 143 K C 2.393 178.916 176.600 -0.127 0.000 1.049 143 K CA 1.800 58.038 56.287 -0.082 0.000 0.929 143 K CB -0.262 32.243 32.500 0.008 0.000 0.714 143 K HN 0.213 nan 8.250 nan 0.000 0.440 144 R N 0.249 120.671 120.500 -0.130 0.000 2.112 144 R HA -0.171 4.169 4.340 0.000 0.000 0.242 144 R C 2.407 178.570 176.300 -0.228 0.000 1.137 144 R CA 1.929 57.944 56.100 -0.142 0.000 0.944 144 R CB -0.145 30.086 30.300 -0.114 0.000 0.857 144 R HN 0.178 nan 8.270 nan 0.000 0.435 145 M N 0.240 119.584 119.600 -0.426 0.000 2.086 145 M HA -0.164 4.316 4.480 0.000 0.000 0.261 145 M C 1.925 178.061 176.300 -0.273 0.000 1.067 145 M CA 1.664 56.702 55.300 -0.438 0.000 1.116 145 M CB -1.001 31.121 32.600 -0.796 0.000 1.348 145 M HN 0.197 nan 8.290 nan 0.000 0.407 146 E N 0.277 120.326 120.200 -0.252 0.000 2.118 146 E HA -0.163 4.188 4.350 0.000 0.000 0.195 146 E C 2.076 178.609 176.600 -0.112 0.000 0.992 146 E CA 1.344 57.648 56.400 -0.159 0.000 0.804 146 E CB -0.124 29.495 29.700 -0.134 0.000 0.741 146 E HN 0.525 nan 8.360 nan 0.000 0.458 147 A N 1.305 124.061 122.820 -0.108 0.000 1.877 147 A HA -0.054 4.266 4.320 0.000 0.000 0.216 147 A C 2.241 179.784 177.584 -0.068 0.000 1.186 147 A CA 1.553 53.546 52.037 -0.073 0.000 0.620 147 A CB -0.411 18.551 19.000 -0.062 0.000 0.822 147 A HN 0.268 nan 8.150 nan 0.000 0.443 148 A N -0.967 121.803 122.820 -0.084 0.000 2.276 148 A HA 0.429 4.749 4.320 0.000 0.000 0.212 148 A C 1.489 179.033 177.584 -0.066 0.000 1.230 148 A CA 0.878 52.875 52.037 -0.067 0.000 0.844 148 A CB -1.422 17.537 19.000 -0.068 0.000 0.860 148 A HN 1.912 nan 8.150 nan 0.000 0.486 149 G N 0.220 108.975 108.800 -0.075 0.000 2.372 149 G HA2 -0.265 3.695 3.960 0.000 0.000 0.297 149 G HA3 -0.265 3.695 3.960 0.000 0.000 0.297 149 G C -0.034 174.827 174.900 -0.065 0.000 1.005 149 G CA 0.912 45.973 45.100 -0.065 0.000 1.173 149 G HN 0.642 nan 8.290 nan 0.000 0.511 150 K N 0.348 120.692 120.400 -0.094 0.000 2.350 150 K HA 0.582 4.903 4.320 0.000 0.000 0.241 150 K C -2.261 174.286 176.600 -0.089 0.000 0.994 150 K CA -2.077 54.163 56.287 -0.078 0.000 0.839 150 K CB 2.392 34.844 32.500 -0.080 0.000 1.244 150 K HN 0.079 nan 8.250 nan 0.000 0.443 151 P HA -0.007 nan 4.420 nan 0.000 0.271 151 P C -0.197 177.105 177.300 0.003 0.000 1.216 151 P CA 0.050 63.147 63.100 -0.005 0.000 0.776 151 P CB 0.551 32.274 31.700 0.038 0.000 0.881 152 T N -2.516 112.048 114.554 0.018 0.000 3.355 152 T HA 0.138 4.488 4.350 0.000 0.000 0.276 152 T C 0.361 175.226 174.700 0.275 0.000 1.003 152 T CA -0.450 61.714 62.100 0.105 0.000 0.943 152 T CB -0.678 68.119 68.868 -0.119 0.000 1.158 152 T HN 0.442 nan 8.240 nan 0.000 0.513 153 D N 0.267 120.794 120.400 0.213 0.000 2.431 153 D HA 0.098 4.738 4.640 0.000 0.000 0.213 153 D C 0.332 176.711 176.300 0.132 0.000 1.130 153 D CA -0.507 53.581 54.000 0.147 0.000 0.834 153 D CB 0.380 41.231 40.800 0.085 0.000 0.985 153 D HN 0.164 nan 8.370 nan 0.000 0.504 154 K N 1.750 122.256 120.400 0.178 0.000 3.278 154 K HA 0.265 4.585 4.320 0.000 0.000 0.200 154 K C -2.711 173.886 176.600 -0.005 0.000 1.107 154 K CA -1.206 55.133 56.287 0.086 0.000 0.923 154 K CB 1.720 34.273 32.500 0.089 0.000 0.787 154 K HN 0.228 nan 8.250 nan 0.000 0.481 155 P HA 0.081 nan 4.420 nan 0.000 0.275 155 P C -0.664 176.457 177.300 -0.298 0.000 1.227 155 P CA -0.204 62.579 63.100 -0.528 0.000 0.781 155 P CB 0.706 32.007 31.700 -0.665 0.000 0.906 156 N N 1.557 120.063 118.700 -0.323 0.000 2.357 156 N HA 0.609 5.349 4.740 0.000 0.000 0.284 156 N C -1.699 173.719 175.510 -0.153 0.000 1.236 156 N CA -0.999 51.950 53.050 -0.168 0.000 0.774 156 N CB 1.044 39.466 38.487 -0.109 0.000 1.534 156 N HN 0.195 nan 8.380 nan 0.000 0.478 157 L N 0.832 122.012 121.223 -0.071 0.000 2.381 157 L HA 0.635 4.975 4.340 0.000 0.000 0.274 157 L C -1.427 175.395 176.870 -0.080 0.000 0.988 157 L CA -0.914 53.896 54.840 -0.050 0.000 0.824 157 L CB 1.901 43.998 42.059 0.064 0.000 1.263 157 L HN 0.562 nan 8.230 nan 0.000 0.410 158 V N 4.377 124.225 119.914 -0.110 0.000 2.481 158 V HA 0.700 4.820 4.120 0.000 0.000 0.286 158 V C 0.022 176.025 176.094 -0.152 0.000 1.042 158 V CA -0.161 62.069 62.300 -0.117 0.000 0.928 158 V CB 1.108 32.858 31.823 -0.122 0.000 0.986 158 V HN 1.065 nan 8.190 nan 0.000 0.462 159 C N 2.325 121.543 119.300 -0.136 0.000 3.275 159 C HA 0.901 5.361 4.460 0.000 0.000 0.340 159 C C 0.492 175.428 174.990 -0.090 0.000 1.366 159 C CA -0.185 58.735 59.018 -0.163 0.000 1.227 159 C CB 1.053 28.627 27.740 -0.277 0.000 1.512 159 C HN 0.999 nan 8.230 nan 0.000 0.461 160 G N -0.208 108.555 108.800 -0.061 0.000 2.714 160 G HA2 0.715 4.675 3.960 0.000 0.000 0.197 160 G HA3 0.715 4.675 3.960 0.000 0.000 0.197 160 G C -2.337 172.578 174.900 0.025 0.000 1.449 160 G CA -0.689 44.417 45.100 0.010 0.000 1.065 160 G HN 0.821 nan 8.290 nan 0.000 0.575 161 P HA 0.136 nan 4.420 nan 0.000 0.241 161 P C 0.593 178.037 177.300 0.241 0.000 1.760 161 P CA -0.162 63.015 63.100 0.129 0.000 1.081 161 P CB -0.348 31.437 31.700 0.142 0.000 1.975 162 V N -0.451 119.561 119.914 0.163 0.000 3.376 162 V HA 0.167 4.287 4.120 0.000 0.000 0.303 162 V C 0.609 176.926 176.094 0.372 0.000 1.100 162 V CA -0.509 61.914 62.300 0.205 0.000 1.126 162 V CB 0.249 32.117 31.823 0.075 0.000 1.085 162 V HN 0.243 nan 8.190 nan 0.000 0.480 163 Q N 0.253 120.264 119.800 0.352 0.000 2.306 163 Q HA 0.232 4.572 4.340 0.000 0.000 0.241 163 Q C 0.833 177.025 176.000 0.319 0.000 0.948 163 Q CA -0.464 55.482 55.803 0.239 0.000 0.886 163 Q CB 1.412 30.194 28.738 0.073 0.000 1.227 163 Q HN 0.857 nan 8.270 nan 0.000 0.457 164 I N 3.123 123.856 120.570 0.273 0.000 2.290 164 I HA -0.389 3.781 4.170 0.000 0.000 0.253 164 I C 2.300 178.555 176.117 0.229 0.000 1.112 164 I CA 1.826 63.309 61.300 0.306 0.000 1.377 164 I CB -0.490 37.589 38.000 0.131 0.000 1.060 164 I HN 0.883 nan 8.210 nan 0.000 0.428 165 C N -1.391 117.962 119.300 0.089 0.000 2.411 165 C HA -0.184 4.276 4.460 0.000 0.000 0.279 165 C C 2.494 177.456 174.990 -0.047 0.000 1.288 165 C CA 0.281 59.287 59.018 -0.021 0.000 1.764 165 C CB -2.246 25.400 27.740 -0.157 0.000 1.974 165 C HN 0.672 nan 8.230 nan 0.000 0.498 166 W N 0.637 122.007 121.300 0.116 0.000 2.388 166 W HA 0.039 4.699 4.660 0.000 0.000 0.294 166 W C 2.756 179.328 176.519 0.088 0.000 1.212 166 W CA 1.646 59.056 57.345 0.108 0.000 1.271 166 W CB -0.655 28.799 29.460 -0.010 0.000 1.126 166 W HN 0.458 nan 8.180 nan 0.000 0.535 167 H N -0.188 119.044 119.070 0.270 0.000 2.353 167 H HA -0.113 4.443 4.556 0.000 0.000 0.300 167 H C 2.007 177.335 175.328 -0.000 0.000 1.090 167 H CA 1.899 58.022 56.048 0.125 0.000 1.327 167 H CB -0.127 29.676 29.762 0.068 0.000 1.383 167 H HN 0.046 nan 8.280 nan 0.000 0.508 168 K N -0.118 120.330 120.400 0.081 0.000 2.057 168 K HA -0.148 4.172 4.320 0.000 0.000 0.207 168 K C 1.900 178.400 176.600 -0.166 0.000 1.049 168 K CA 1.236 57.381 56.287 -0.236 0.000 0.931 168 K CB -0.213 32.241 32.500 -0.077 0.000 0.714 168 K HN 0.182 nan 8.250 nan 0.000 0.440 169 F N 2.130 122.126 119.950 0.076 0.000 2.069 169 F HA -0.215 4.312 4.527 0.000 0.000 0.298 169 F C 2.211 178.217 175.800 0.344 0.000 1.113 169 F CA 1.420 59.626 58.000 0.343 0.000 1.214 169 F CB -0.738 38.384 39.000 0.202 0.000 0.978 169 F HN -0.021 nan 8.300 nan 0.000 0.474 170 A N 0.522 123.302 122.820 -0.067 0.000 1.892 170 A HA -0.269 4.051 4.320 0.000 0.000 0.218 170 A C 2.280 179.752 177.584 -0.187 0.000 1.188 170 A CA 2.224 54.138 52.037 -0.206 0.000 0.631 170 A CB -0.905 18.095 19.000 0.001 0.000 0.822 170 A HN 0.478 nan 8.150 nan 0.000 0.447 171 R N -1.276 119.111 120.500 -0.188 0.000 2.062 171 R HA -0.125 4.215 4.340 0.000 0.000 0.231 171 R C 1.887 178.083 176.300 -0.172 0.000 1.136 171 R CA 2.005 57.976 56.100 -0.215 0.000 0.948 171 R CB -0.917 29.180 30.300 -0.338 0.000 0.845 171 R HN 0.526 nan 8.270 nan 0.000 0.430 172 Y N -1.287 118.922 120.300 -0.152 0.000 2.274 172 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 172 Y C 1.407 176.978 175.900 -0.547 0.000 1.145 172 Y CA 0.523 58.391 58.100 -0.388 0.000 1.203 172 Y CB -0.383 37.726 38.460 -0.585 0.000 0.984 172 Y HN 0.203 nan 8.280 nan 0.000 0.533 173 W N 0.789 122.062 121.300 -0.044 0.000 3.067 173 W HA 0.179 4.839 4.660 0.000 0.000 0.417 173 W C -0.349 176.086 176.519 -0.141 0.000 1.029 173 W CA -0.174 57.120 57.345 -0.086 0.000 1.992 173 W CB -0.163 29.201 29.460 -0.159 0.000 1.122 173 W HN 0.078 nan 8.180 nan 0.000 0.681 174 D N 1.230 121.615 120.400 -0.025 0.000 2.803 174 D HA -0.153 4.488 4.640 0.000 0.000 0.233 174 D C -0.492 175.784 176.300 -0.041 0.000 1.182 174 D CA 0.852 54.836 54.000 -0.026 0.000 0.726 174 D CB -1.187 39.620 40.800 0.012 0.000 0.987 174 D HN -0.133 nan 8.370 nan 0.000 0.412 175 V N 0.902 120.754 119.914 -0.104 0.000 2.656 175 V HA 0.206 4.326 4.120 0.000 0.000 0.307 175 V C 0.494 176.547 176.094 -0.068 0.000 1.051 175 V CA -0.876 61.365 62.300 -0.099 0.000 0.893 175 V CB 2.313 34.052 31.823 -0.141 0.000 0.999 175 V HN 0.170 nan 8.190 nan 0.000 0.426 176 E N 3.054 123.221 120.200 -0.056 0.000 2.299 176 E HA 0.218 4.568 4.350 0.000 0.000 0.272 176 E C -1.059 175.527 176.600 -0.024 0.000 1.043 176 E CA -0.550 55.830 56.400 -0.034 0.000 0.895 176 E CB 0.994 30.673 29.700 -0.035 0.000 1.011 176 E HN 0.508 nan 8.360 nan 0.000 0.432 177 L N 6.247 127.469 121.223 -0.002 0.000 2.255 177 L HA 0.251 4.591 4.340 0.000 0.000 0.289 177 L C -0.468 176.397 176.870 -0.008 0.000 1.046 177 L CA -0.075 54.766 54.840 0.002 0.000 0.816 177 L CB 0.604 42.673 42.059 0.017 0.000 1.197 177 L HN 0.463 nan 8.230 nan 0.000 0.427 178 R N 4.636 125.119 120.500 -0.029 0.000 2.391 178 R HA 0.203 4.543 4.340 0.000 0.000 0.310 178 R C -0.494 175.784 176.300 -0.038 0.000 1.174 178 R CA -0.203 55.880 56.100 -0.029 0.000 1.118 178 R CB 0.468 30.744 30.300 -0.039 0.000 1.134 178 R HN 0.594 nan 8.270 nan 0.000 0.524 179 E N 4.023 124.211 120.200 -0.019 0.000 2.046 179 E HA 0.106 4.456 4.350 0.000 0.000 0.279 179 E C -0.502 176.091 176.600 -0.012 0.000 0.989 179 E CA -0.948 55.440 56.400 -0.020 0.000 0.798 179 E CB 0.608 30.314 29.700 0.009 0.000 1.086 179 E HN 0.284 nan 8.360 nan 0.000 0.399 180 I N 8.099 128.657 120.570 -0.019 0.000 2.662 180 I HA 0.026 4.196 4.170 0.000 0.000 0.285 180 I C -1.765 174.343 176.117 -0.015 0.000 1.161 180 I CA -1.900 59.390 61.300 -0.015 0.000 1.415 180 I CB 0.032 38.026 38.000 -0.009 0.000 1.385 180 I HN 0.470 nan 8.210 nan 0.000 0.552 181 P HA 0.113 nan 4.420 nan 0.000 0.272 181 P C -0.573 176.693 177.300 -0.056 0.000 1.223 181 P CA -0.468 62.611 63.100 -0.034 0.000 0.784 181 P CB 0.678 32.359 31.700 -0.031 0.000 0.923 182 M N 2.443 122.003 119.600 -0.066 0.000 2.233 182 M HA 0.268 4.748 4.480 0.000 0.000 0.350 182 M C 0.965 177.212 176.300 -0.089 0.000 1.176 182 M CA 0.315 55.562 55.300 -0.089 0.000 1.150 182 M CB 0.563 33.120 32.600 -0.072 0.000 1.530 182 M HN 0.358 nan 8.290 nan 0.000 0.459 183 R N 2.213 122.642 120.500 -0.119 0.000 2.698 183 R HA 0.643 4.983 4.340 0.000 0.000 0.275 183 R C -3.198 173.045 176.300 -0.096 0.000 1.001 183 R CA -2.090 53.955 56.100 -0.091 0.000 0.896 183 R CB 0.753 31.002 30.300 -0.084 0.000 1.218 183 R HN 0.238 nan 8.270 nan 0.000 0.462 184 P HA -0.061 nan 4.420 nan 0.000 0.257 184 P C 0.625 177.893 177.300 -0.053 0.000 1.162 184 P CA 2.308 65.382 63.100 -0.044 0.000 0.762 184 P CB 0.497 32.181 31.700 -0.026 0.000 0.753 185 G N 2.522 111.296 108.800 -0.043 0.000 2.241 185 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 185 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 185 G C 0.202 175.042 174.900 -0.099 0.000 0.998 185 G CA 0.172 45.253 45.100 -0.032 0.000 0.621 185 G HN 0.635 nan 8.290 nan 0.000 0.519 186 Q N 0.162 119.817 119.800 -0.241 0.000 3.412 186 Q HA 0.515 4.855 4.340 0.000 0.000 0.219 186 Q C -0.152 175.433 176.000 -0.691 0.000 0.913 186 Q CA -0.523 54.890 55.803 -0.649 0.000 0.722 186 Q CB 0.204 28.622 28.738 -0.534 0.000 1.385 186 Q HN 0.357 nan 8.270 nan 0.000 0.461 187 L N 5.138 126.056 121.223 -0.509 0.000 2.796 187 L HA 0.411 4.751 4.340 0.000 0.000 0.235 187 L C -0.770 176.089 176.870 -0.018 0.000 1.344 187 L CA -0.163 54.570 54.840 -0.178 0.000 1.245 187 L CB -1.058 41.018 42.059 0.027 0.000 1.556 187 L HN 0.402 nan 8.230 nan 0.000 0.423 188 F N -1.914 118.063 119.950 0.045 0.000 2.900 188 F HA 0.387 4.914 4.527 0.000 0.000 0.321 188 F C -0.793 175.026 175.800 0.030 0.000 1.160 188 F CA -1.674 56.352 58.000 0.043 0.000 0.890 188 F CB 1.281 40.314 39.000 0.054 0.000 1.334 188 F HN -0.103 nan 8.300 nan 0.000 0.459 189 M N 3.579 123.403 119.600 0.373 0.000 2.105 189 M HA 0.273 4.753 4.480 0.000 0.000 0.350 189 M C -0.844 175.657 176.300 0.335 0.000 1.308 189 M CA -0.245 55.192 55.300 0.229 0.000 1.108 189 M CB 0.276 32.939 32.600 0.105 0.000 1.622 189 M HN 0.705 nan 8.290 nan 0.000 0.468 190 D N 5.599 126.157 120.400 0.263 0.000 2.277 190 D HA 0.358 4.998 4.640 0.000 0.000 0.250 190 D C -2.462 173.915 176.300 0.128 0.000 1.032 190 D CA -1.644 52.512 54.000 0.261 0.000 0.947 190 D CB 0.920 41.865 40.800 0.242 0.000 1.159 190 D HN 0.287 nan 8.370 nan 0.000 0.460 191 P HA -0.202 nan 4.420 nan 0.000 0.214 191 P C 1.487 178.809 177.300 0.036 0.000 1.169 191 P CA 1.740 64.875 63.100 0.057 0.000 0.908 191 P CB 0.137 31.875 31.700 0.063 0.000 0.791 192 K N -0.167 120.263 120.400 0.049 0.000 1.987 192 K HA -0.196 4.124 4.320 0.000 0.000 0.216 192 K C 2.206 178.818 176.600 0.021 0.000 1.051 192 K CA 1.763 58.072 56.287 0.038 0.000 0.942 192 K CB -0.268 32.258 32.500 0.043 0.000 0.722 192 K HN -0.076 nan 8.250 nan 0.000 0.444 193 R N 0.207 120.719 120.500 0.021 0.000 2.193 193 R HA -0.131 4.209 4.340 0.000 0.000 0.229 193 R C 2.361 178.652 176.300 -0.015 0.000 1.110 193 R CA 1.403 57.506 56.100 0.005 0.000 0.988 193 R CB -0.281 30.021 30.300 0.004 0.000 0.871 193 R HN 0.454 nan 8.270 nan 0.000 0.458 194 M N 0.771 120.359 119.600 -0.021 0.000 2.064 194 M HA -0.155 4.325 4.480 0.000 0.000 0.260 194 M C 1.833 178.060 176.300 -0.122 0.000 1.073 194 M CA 1.715 56.977 55.300 -0.063 0.000 1.124 194 M CB 0.031 32.594 32.600 -0.061 0.000 1.326 194 M HN -0.010 nan 8.290 nan 0.000 0.410 195 I N 1.046 121.538 120.570 -0.130 0.000 2.194 195 I HA -0.297 3.873 4.170 0.000 0.000 0.246 195 I C 2.031 178.089 176.117 -0.098 0.000 1.093 195 I CA 1.802 62.978 61.300 -0.206 0.000 1.355 195 I CB -1.749 36.217 38.000 -0.057 0.000 1.046 195 I HN 0.471 nan 8.210 nan 0.000 0.413 196 E N 0.313 120.501 120.200 -0.020 0.000 2.455 196 E HA -0.121 4.229 4.350 0.000 0.000 0.202 196 E C 1.850 178.451 176.600 0.002 0.000 1.045 196 E CA 0.907 57.318 56.400 0.018 0.000 0.872 196 E CB -0.005 29.707 29.700 0.020 0.000 0.792 196 E HN 0.523 nan 8.360 nan 0.000 0.542 197 A N -0.293 122.501 122.820 -0.044 0.000 2.343 197 A HA 0.110 4.430 4.320 0.000 0.000 0.223 197 A C 0.690 178.236 177.584 -0.062 0.000 1.214 197 A CA -0.307 51.704 52.037 -0.043 0.000 0.900 197 A CB 0.355 19.323 19.000 -0.053 0.000 0.942 197 A HN 0.179 nan 8.150 nan 0.000 0.507 198 C N 1.838 121.060 119.300 -0.130 0.000 2.466 198 C HA 0.641 5.101 4.460 0.000 0.000 0.379 198 C C -0.025 175.017 174.990 0.086 0.000 1.251 198 C CA -0.469 58.455 59.018 -0.156 0.000 2.263 198 C CB 0.416 27.811 27.740 -0.574 0.000 2.511 198 C HN 0.736 nan 8.230 nan 0.000 0.573 199 D N -0.106 120.382 120.400 0.147 0.000 2.759 199 D HA 0.141 4.781 4.640 0.000 0.000 0.321 199 D C 0.501 176.949 176.300 0.246 0.000 1.267 199 D CA -0.666 53.477 54.000 0.237 0.000 0.933 199 D CB 0.116 41.006 40.800 0.149 0.000 1.431 199 D HN 0.629 nan 8.370 nan 0.000 0.504 200 E N -0.252 120.089 120.200 0.236 0.000 2.265 200 E HA -0.159 4.191 4.350 0.000 0.000 0.196 200 E C 0.505 177.370 176.600 0.442 0.000 0.996 200 E CA 0.984 57.554 56.400 0.282 0.000 0.832 200 E CB -0.631 29.189 29.700 0.201 0.000 0.756 200 E HN 0.461 nan 8.360 nan 0.000 0.491 201 N N 0.415 119.308 118.700 0.322 0.000 2.398 201 N HA 0.008 4.748 4.740 0.000 0.000 0.188 201 N C -0.380 175.006 175.510 -0.208 0.000 1.122 201 N CA 0.021 53.238 53.050 0.278 0.000 0.866 201 N CB 0.406 38.988 38.487 0.159 0.000 0.970 201 N HN -0.007 nan 8.380 nan 0.000 0.462 202 T N 1.770 116.281 114.554 -0.072 0.000 2.752 202 T HA 0.099 4.449 4.350 0.000 0.000 0.295 202 T C 1.695 176.222 174.700 -0.289 0.000 0.923 202 T CA -0.191 61.803 62.100 -0.177 0.000 1.112 202 T CB 0.583 69.418 68.868 -0.054 0.000 0.884 202 T HN 0.251 nan 8.240 nan 0.000 0.525 203 I N 1.039 121.338 120.570 -0.452 0.000 2.928 203 I HA 0.409 4.579 4.170 0.000 0.000 0.266 203 I C 0.912 177.022 176.117 -0.012 0.000 1.234 203 I CA 0.119 61.231 61.300 -0.313 0.000 1.483 203 I CB -0.050 37.789 38.000 -0.268 0.000 1.097 203 I HN 0.658 nan 8.210 nan 0.000 0.455 204 G N 0.231 109.008 108.800 -0.038 0.000 2.321 204 G HA2 0.402 4.362 3.960 0.000 0.000 0.298 204 G HA3 0.402 4.362 3.960 0.000 0.000 0.298 204 G C -1.698 173.164 174.900 -0.063 0.000 1.385 204 G CA -0.433 44.665 45.100 -0.004 0.000 0.856 204 G HN -0.044 nan 8.290 nan 0.000 0.584 205 V N -0.221 119.652 119.914 -0.069 0.000 2.555 205 V HA 0.664 4.784 4.120 0.000 0.000 0.302 205 V C -0.140 175.865 176.094 -0.149 0.000 1.038 205 V CA -0.766 61.463 62.300 -0.118 0.000 0.887 205 V CB 1.756 33.515 31.823 -0.107 0.000 0.991 205 V HN 0.741 nan 8.190 nan 0.000 0.434 206 V N 6.704 126.468 119.914 -0.251 0.000 2.284 206 V HA 0.355 4.475 4.120 0.000 0.000 0.274 206 V C -2.437 173.497 176.094 -0.267 0.000 1.023 206 V CA -1.626 60.465 62.300 -0.348 0.000 0.808 206 V CB 1.393 32.723 31.823 -0.821 0.000 1.035 206 V HN 0.752 nan 8.190 nan 0.000 0.445 207 P HA 0.326 nan 4.420 nan 0.000 0.278 207 P C -0.219 177.040 177.300 -0.068 0.000 1.238 207 P CA -0.186 62.860 63.100 -0.089 0.000 0.794 207 P CB 0.719 32.385 31.700 -0.056 0.000 0.955 208 T N 3.024 117.571 114.554 -0.012 0.000 2.929 208 T HA 0.249 4.599 4.350 0.000 0.000 0.331 208 T C -0.383 174.366 174.700 0.082 0.000 1.120 208 T CA -0.073 62.048 62.100 0.034 0.000 0.973 208 T CB -0.755 68.143 68.868 0.050 0.000 1.036 208 T HN 0.154 nan 8.240 nan 0.000 0.502 209 F N 3.747 123.620 119.950 -0.129 0.000 2.678 209 F HA 0.470 4.997 4.527 0.000 0.000 0.358 209 F C 1.094 176.899 175.800 0.008 0.000 1.256 209 F CA -0.712 57.171 58.000 -0.195 0.000 1.278 209 F CB -0.667 38.044 39.000 -0.482 0.000 1.681 209 F HN 0.747 nan 8.300 nan 0.000 0.661 210 G N 2.946 111.723 108.800 -0.039 0.000 2.445 210 G HA2 -0.018 3.942 3.960 0.000 0.000 0.233 210 G HA3 -0.018 3.942 3.960 0.000 0.000 0.233 210 G C -1.024 173.862 174.900 -0.024 0.000 1.308 210 G CA -0.740 44.303 45.100 -0.094 0.000 1.179 210 G HN 0.337 nan 8.290 nan 0.000 0.637 211 V N 2.051 121.960 119.914 -0.008 0.000 2.540 211 V HA 0.199 4.319 4.120 0.000 0.000 0.297 211 V C 2.257 178.358 176.094 0.011 0.000 1.024 211 V CA 1.169 63.496 62.300 0.046 0.000 1.105 211 V CB 0.691 32.595 31.823 0.135 0.000 0.938 211 V HN 0.981 nan 8.190 nan 0.000 0.482 212 T N 2.820 117.274 114.554 -0.167 0.000 2.643 212 T HA -0.259 4.091 4.350 0.000 0.000 0.264 212 T C 1.491 176.107 174.700 -0.141 0.000 1.045 212 T CA 1.912 63.801 62.100 -0.352 0.000 1.155 212 T CB -0.630 67.778 68.868 -0.767 0.000 0.863 212 T HN 0.575 nan 8.240 nan 0.000 0.420 213 Y N 2.915 123.275 120.300 0.100 0.000 2.193 213 Y HA -0.117 4.434 4.550 0.000 0.000 0.285 213 Y C 3.123 179.198 175.900 0.293 0.000 1.166 213 Y CA 1.482 59.705 58.100 0.204 0.000 1.181 213 Y CB -1.167 37.384 38.460 0.151 0.000 0.976 213 Y HN 0.583 nan 8.280 nan 0.000 0.520 214 T N -6.124 108.619 114.554 0.316 0.000 2.955 214 T HA 0.465 4.815 4.350 0.000 0.000 0.251 214 T C 1.775 176.565 174.700 0.149 0.000 1.002 214 T CA 0.415 62.651 62.100 0.226 0.000 0.970 214 T CB 0.324 69.313 68.868 0.201 0.000 1.091 214 T HN 0.453 nan 8.240 nan 0.000 0.495 215 G N 1.791 110.670 108.800 0.131 0.000 2.176 215 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 215 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 215 G C -0.100 174.730 174.900 -0.117 0.000 0.979 215 G CA -0.025 45.106 45.100 0.052 0.000 0.641 215 G HN 0.645 nan 8.290 nan 0.000 0.530 216 N N -0.415 118.233 118.700 -0.086 0.000 2.489 216 N HA 0.526 5.266 4.740 0.000 0.000 0.284 216 N C -0.536 174.810 175.510 -0.273 0.000 1.158 216 N CA -0.505 52.425 53.050 -0.199 0.000 0.965 216 N CB 0.756 39.217 38.487 -0.042 0.000 1.195 216 N HN 0.054 nan 8.380 nan 0.000 0.506 217 Y N 0.701 120.751 120.300 -0.416 0.000 2.326 217 Y HA 0.092 4.642 4.550 0.000 0.000 0.333 217 Y C 0.771 176.284 175.900 -0.645 0.000 1.240 217 Y CA -0.276 57.423 58.100 -0.668 0.000 1.365 217 Y CB 0.480 38.297 38.460 -1.072 0.000 1.289 217 Y HN 0.449 nan 8.280 nan 0.000 0.548 218 E N 2.522 122.586 120.200 -0.227 0.000 2.173 218 E HA 0.290 4.640 4.350 0.000 0.000 0.249 218 E C -1.462 175.060 176.600 -0.130 0.000 0.923 218 E CA -0.551 55.737 56.400 -0.187 0.000 0.754 218 E CB 0.009 29.697 29.700 -0.021 0.000 1.177 218 E HN 0.366 nan 8.360 nan 0.000 0.430 219 F N 4.548 124.520 119.950 0.035 0.000 2.571 219 F HA 0.083 4.610 4.527 0.000 0.000 0.390 219 F C -1.466 174.328 175.800 -0.010 0.000 1.043 219 F CA -1.608 56.410 58.000 0.031 0.000 1.164 219 F CB 0.375 39.374 39.000 -0.002 0.000 1.049 219 F HN 0.502 nan 8.300 nan 0.000 0.552 220 P HA -0.178 nan 4.420 nan 0.000 0.219 220 P C 1.614 178.957 177.300 0.071 0.000 1.150 220 P CA 0.787 63.915 63.100 0.046 0.000 0.814 220 P CB 0.177 31.849 31.700 -0.047 0.000 0.787 221 Q N 0.582 120.418 119.800 0.061 0.000 2.012 221 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 221 Q C -0.701 175.344 176.000 0.075 0.000 1.009 221 Q CA 3.232 59.053 55.803 0.030 0.000 0.866 221 Q CB -1.996 26.738 28.738 -0.006 0.000 0.945 221 Q HN 0.179 nan 8.270 nan 0.000 0.414 222 P HA -0.158 nan 4.420 nan 0.000 0.215 222 P C 0.987 178.331 177.300 0.073 0.000 1.153 222 P CA 1.382 64.521 63.100 0.064 0.000 0.853 222 P CB -0.132 31.605 31.700 0.062 0.000 0.788 223 L N -1.883 119.386 121.223 0.076 0.000 2.083 223 L HA -0.207 4.133 4.340 0.000 0.000 0.209 223 L C 2.722 179.621 176.870 0.049 0.000 1.083 223 L CA 1.432 56.302 54.840 0.049 0.000 0.752 223 L CB -1.228 40.852 42.059 0.035 0.000 0.899 223 L HN 0.192 nan 8.230 nan 0.000 0.433 224 H N 0.793 119.857 119.070 -0.011 0.000 2.321 224 H HA -0.176 4.380 4.556 0.000 0.000 0.300 224 H C 1.672 177.003 175.328 0.005 0.000 1.087 224 H CA 1.957 57.997 56.048 -0.013 0.000 1.319 224 H CB 0.197 29.941 29.762 -0.029 0.000 1.379 224 H HN 0.339 nan 8.280 nan 0.000 0.501 225 D N 0.676 121.154 120.400 0.130 0.000 2.104 225 D HA -0.133 4.507 4.640 0.000 0.000 0.194 225 D C 2.261 178.578 176.300 0.028 0.000 0.994 225 D CA 1.263 55.310 54.000 0.079 0.000 0.830 225 D CB -0.561 40.286 40.800 0.078 0.000 0.959 225 D HN 0.459 nan 8.370 nan 0.000 0.452 226 A N 1.084 123.922 122.820 0.029 0.000 1.917 226 A HA -0.164 4.156 4.320 0.000 0.000 0.219 226 A C 2.435 180.038 177.584 0.032 0.000 1.182 226 A CA 1.075 53.131 52.037 0.032 0.000 0.633 226 A CB -0.820 18.191 19.000 0.017 0.000 0.819 226 A HN 0.222 nan 8.150 nan 0.000 0.448 227 L N -0.848 120.354 121.223 -0.035 0.000 2.141 227 L HA -0.145 4.195 4.340 0.000 0.000 0.209 227 L C 2.013 178.894 176.870 0.018 0.000 1.094 227 L CA 1.156 55.978 54.840 -0.031 0.000 0.763 227 L CB -0.677 41.304 42.059 -0.130 0.000 0.908 227 L HN 0.327 nan 8.230 nan 0.000 0.437 228 D N 0.390 120.755 120.400 -0.059 0.000 2.097 228 D HA -0.204 4.436 4.640 0.000 0.000 0.195 228 D C 2.103 178.427 176.300 0.040 0.000 0.989 228 D CA 1.231 55.213 54.000 -0.029 0.000 0.827 228 D CB 0.070 40.855 40.800 -0.025 0.000 0.966 228 D HN 0.193 nan 8.370 nan 0.000 0.456 229 K N -0.230 120.207 120.400 0.062 0.000 2.002 229 K HA -0.174 4.146 4.320 0.000 0.000 0.209 229 K C 2.207 178.870 176.600 0.104 0.000 1.048 229 K CA 0.836 57.166 56.287 0.072 0.000 0.930 229 K CB -0.418 32.129 32.500 0.077 0.000 0.714 229 K HN -0.004 nan 8.250 nan 0.000 0.438 230 F N 2.315 122.257 119.950 -0.012 0.000 2.115 230 F HA -0.330 4.197 4.527 0.000 0.000 0.300 230 F C 2.566 178.365 175.800 -0.002 0.000 1.092 230 F CA 2.454 60.451 58.000 -0.005 0.000 1.245 230 F CB -0.399 38.597 39.000 -0.007 0.000 0.995 230 F HN 0.289 nan 8.300 nan 0.000 0.481 231 Q N 0.052 119.911 119.800 0.098 0.000 2.119 231 Q HA -0.127 4.213 4.340 0.000 0.000 0.201 231 Q C 2.194 178.161 176.000 -0.055 0.000 0.972 231 Q CA 1.419 57.224 55.803 0.002 0.000 0.847 231 Q CB -0.425 28.348 28.738 0.058 0.000 0.903 231 Q HN 0.420 nan 8.270 nan 0.000 0.433 232 A N 0.864 123.668 122.820 -0.027 0.000 2.019 232 A HA -0.179 4.141 4.320 0.000 0.000 0.219 232 A C 1.407 178.953 177.584 -0.063 0.000 1.164 232 A CA 1.690 53.708 52.037 -0.031 0.000 0.644 232 A CB -0.285 18.710 19.000 -0.008 0.000 0.805 232 A HN 0.541 nan 8.150 nan 0.000 0.449 233 D N -1.557 118.779 120.400 -0.107 0.000 2.301 233 D HA -0.014 4.626 4.640 0.000 0.000 0.206 233 D C 1.796 177.976 176.300 -0.199 0.000 0.979 233 D CA 1.746 55.666 54.000 -0.133 0.000 0.874 233 D CB -0.021 40.705 40.800 -0.123 0.000 0.968 233 D HN 0.622 nan 8.370 nan 0.000 0.510 234 T N -4.214 110.156 114.554 -0.306 0.000 2.975 234 T HA 0.367 4.717 4.350 0.000 0.000 0.261 234 T C 1.654 176.238 174.700 -0.194 0.000 0.984 234 T CA 0.696 62.608 62.100 -0.315 0.000 0.911 234 T CB 0.976 69.484 68.868 -0.600 0.000 1.127 234 T HN 0.124 nan 8.240 nan 0.000 0.514 235 G N 1.922 110.634 108.800 -0.148 0.000 2.184 235 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 235 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 235 G C 0.028 174.909 174.900 -0.030 0.000 0.975 235 G CA 0.232 45.292 45.100 -0.067 0.000 0.642 235 G HN 0.689 nan 8.290 nan 0.000 0.536 236 I N 1.489 122.029 120.570 -0.049 0.000 2.322 236 I HA 0.265 4.436 4.170 0.000 0.000 0.292 236 I C -0.061 176.156 176.117 0.167 0.000 1.060 236 I CA -0.452 60.897 61.300 0.082 0.000 1.309 236 I CB 1.018 39.116 38.000 0.162 0.000 1.415 236 I HN 0.040 nan 8.210 nan 0.000 0.492 237 D N 8.074 128.558 120.400 0.140 0.000 2.347 237 D HA 0.423 5.063 4.640 0.000 0.000 0.235 237 D C -0.499 175.893 176.300 0.154 0.000 1.149 237 D CA -0.108 53.969 54.000 0.129 0.000 0.850 237 D CB 0.652 41.507 40.800 0.091 0.000 1.061 237 D HN 0.284 nan 8.370 nan 0.000 0.487 238 I N 3.262 123.915 120.570 0.139 0.000 2.377 238 I HA 0.288 4.458 4.170 0.000 0.000 0.293 238 I C 0.080 176.236 176.117 0.065 0.000 0.987 238 I CA -0.953 60.410 61.300 0.106 0.000 1.185 238 I CB 1.609 39.642 38.000 0.055 0.000 1.341 238 I HN 0.238 nan 8.210 nan 0.000 0.455 239 D N 6.310 126.764 120.400 0.090 0.000 2.332 239 D HA 0.580 5.220 4.640 0.000 0.000 0.252 239 D C -0.345 175.995 176.300 0.066 0.000 1.050 239 D CA -0.288 53.767 54.000 0.093 0.000 0.970 239 D CB 1.769 42.656 40.800 0.144 0.000 1.141 239 D HN 0.295 nan 8.370 nan 0.000 0.485 240 M N 0.160 119.802 119.600 0.070 0.000 2.598 240 M HA 0.307 4.787 4.480 0.000 0.000 0.317 240 M C -0.873 175.464 176.300 0.061 0.000 1.179 240 M CA -0.728 54.592 55.300 0.032 0.000 0.936 240 M CB 2.349 34.949 32.600 0.000 0.000 1.713 240 M HN 0.333 nan 8.290 nan 0.000 0.460 241 H N 1.969 120.997 119.070 -0.071 0.000 2.906 241 H HA 0.464 5.020 4.556 0.000 0.000 0.324 241 H C -1.564 173.696 175.328 -0.114 0.000 0.973 241 H CA -0.577 55.428 56.048 -0.070 0.000 1.321 241 H CB 0.912 30.673 29.762 -0.003 0.000 1.535 241 H HN 0.490 nan 8.280 nan 0.000 0.518 242 I N 3.698 123.891 120.570 -0.628 0.000 2.441 242 I HA 0.084 4.254 4.170 0.000 0.000 0.287 242 I C 0.310 176.174 176.117 -0.421 0.000 1.049 242 I CA -0.187 60.856 61.300 -0.427 0.000 1.381 242 I CB 0.953 38.737 38.000 -0.360 0.000 1.409 242 I HN 0.730 nan 8.210 nan 0.000 0.523 243 D N 6.023 126.356 120.400 -0.112 0.000 2.499 243 D HA 0.415 5.055 4.640 0.000 0.000 0.225 243 D C 0.233 176.559 176.300 0.042 0.000 1.124 243 D CA -0.346 53.705 54.000 0.084 0.000 0.938 243 D CB 0.811 41.797 40.800 0.310 0.000 1.014 243 D HN 0.586 nan 8.370 nan 0.000 0.517 244 A N 3.051 125.850 122.820 -0.035 0.000 2.833 244 A HA 0.531 4.852 4.320 0.000 0.000 0.293 244 A C 1.791 179.419 177.584 0.074 0.000 1.338 244 A CA 0.281 52.301 52.037 -0.028 0.000 0.959 244 A CB -0.171 18.693 19.000 -0.226 0.000 1.094 244 A HN 0.535 nan 8.150 nan 0.000 0.569 245 A N 0.051 122.947 122.820 0.126 0.000 1.940 245 A HA -0.173 4.147 4.320 0.000 0.000 0.221 245 A C 2.362 180.122 177.584 0.293 0.000 1.190 245 A CA 2.707 54.861 52.037 0.195 0.000 0.647 245 A CB -0.462 18.612 19.000 0.124 0.000 0.821 245 A HN 0.520 nan 8.150 nan 0.000 0.457 246 S N -1.340 114.518 115.700 0.263 0.000 2.357 246 S HA 0.207 4.677 4.470 0.000 0.000 0.209 246 S C 2.197 177.015 174.600 0.363 0.000 1.023 246 S CA 0.497 58.972 58.200 0.459 0.000 0.933 246 S CB -1.073 62.392 63.200 0.442 0.000 0.897 246 S HN 0.738 nan 8.310 nan 0.000 0.529 247 G N 1.620 110.470 108.800 0.082 0.000 2.503 247 G HA2 -0.182 3.778 3.960 0.000 0.000 0.221 247 G HA3 -0.182 3.778 3.960 0.000 0.000 0.221 247 G C 1.459 176.318 174.900 -0.069 0.000 1.131 247 G CA 1.220 46.236 45.100 -0.140 0.000 0.756 247 G HN 0.571 nan 8.290 nan 0.000 0.572 248 G N 0.125 108.899 108.800 -0.043 0.000 2.550 248 G HA2 -0.214 3.746 3.960 0.000 0.000 0.222 248 G HA3 -0.214 3.746 3.960 0.000 0.000 0.222 248 G C 1.031 176.033 174.900 0.171 0.000 1.113 248 G CA 0.811 45.916 45.100 0.009 0.000 0.748 248 G HN 0.408 nan 8.290 nan 0.000 0.585 249 F N -0.374 119.887 119.950 0.518 0.000 2.791 249 F HA 0.517 5.044 4.527 0.000 0.000 0.308 249 F C 1.383 177.572 175.800 0.648 0.000 1.138 249 F CA -0.426 57.935 58.000 0.602 0.000 1.294 249 F CB 0.457 39.856 39.000 0.666 0.000 0.975 249 F HN -0.006 nan 8.300 nan 0.000 0.512 250 L N -1.402 120.132 121.223 0.519 0.000 2.862 250 L HA 0.294 4.635 4.340 0.000 0.000 0.169 250 L C 2.463 179.547 176.870 0.357 0.000 1.164 250 L CA 0.772 55.886 54.840 0.457 0.000 0.858 250 L CB -0.921 41.278 42.059 0.234 0.000 1.329 250 L HN 0.019 nan 8.230 nan 0.000 0.514 251 A N 1.211 124.151 122.820 0.200 0.000 1.884 251 A HA -0.186 4.134 4.320 0.000 0.000 0.219 251 A C -0.377 177.301 177.584 0.156 0.000 1.197 251 A CA 2.349 54.483 52.037 0.162 0.000 0.637 251 A CB -2.093 16.939 19.000 0.053 0.000 0.827 251 A HN 0.279 nan 8.150 nan 0.000 0.450 252 P HA -0.168 nan 4.420 nan 0.000 0.218 252 P C 0.691 177.822 177.300 -0.282 0.000 1.146 252 P CA 1.414 64.403 63.100 -0.185 0.000 0.820 252 P CB -0.135 31.265 31.700 -0.499 0.000 0.778 253 F N -2.332 117.749 119.950 0.218 0.000 2.559 253 F HA 0.069 4.596 4.527 0.000 0.000 0.286 253 F C 1.912 177.801 175.800 0.148 0.000 1.108 253 F CA 0.392 58.503 58.000 0.184 0.000 1.436 253 F CB -0.894 38.249 39.000 0.238 0.000 1.130 253 F HN -0.243 nan 8.300 nan 0.000 0.584 254 V N -3.190 116.906 119.914 0.302 0.000 3.528 254 V HA 0.700 4.820 4.120 0.000 0.000 0.294 254 V C 0.558 176.692 176.094 0.067 0.000 1.404 254 V CA 0.371 62.757 62.300 0.143 0.000 1.065 254 V CB -0.054 31.799 31.823 0.049 0.000 0.904 254 V HN 0.112 nan 8.190 nan 0.000 0.435 255 A N 1.322 124.212 122.820 0.116 0.000 3.448 255 A HA 0.591 4.911 4.320 0.000 0.000 0.232 255 A C -1.423 176.251 177.584 0.150 0.000 1.018 255 A CA -0.210 51.895 52.037 0.113 0.000 0.996 255 A CB 0.212 19.294 19.000 0.136 0.000 1.283 255 A HN 0.263 nan 8.150 nan 0.000 0.586 256 P HA -0.122 nan 4.420 nan 0.000 0.228 256 P C 0.076 177.453 177.300 0.128 0.000 1.151 256 P CA 1.141 64.326 63.100 0.143 0.000 0.770 256 P CB 0.338 32.106 31.700 0.113 0.000 0.786 257 D N -0.240 120.219 120.400 0.097 0.000 2.348 257 D HA 0.093 4.733 4.640 0.000 0.000 0.211 257 D C 1.011 177.350 176.300 0.065 0.000 0.998 257 D CA 0.132 54.166 54.000 0.058 0.000 0.873 257 D CB -0.246 40.572 40.800 0.029 0.000 0.925 257 D HN 0.277 nan 8.370 nan 0.000 0.524 258 I N 1.749 122.403 120.570 0.139 0.000 2.581 258 I HA -0.048 4.122 4.170 0.000 0.000 0.285 258 I C 0.007 176.242 176.117 0.197 0.000 1.129 258 I CA -0.129 61.284 61.300 0.188 0.000 1.397 258 I CB 0.804 38.995 38.000 0.318 0.000 1.399 258 I HN -0.328 nan 8.210 nan 0.000 0.537 259 V N 8.348 128.295 119.914 0.054 0.000 2.372 259 V HA 0.088 4.208 4.120 0.000 0.000 0.261 259 V C 0.519 176.551 176.094 -0.104 0.000 1.055 259 V CA -0.028 62.220 62.300 -0.087 0.000 0.930 259 V CB 0.140 31.877 31.823 -0.143 0.000 1.031 259 V HN 0.959 nan 8.190 nan 0.000 0.479 260 W N 3.541 124.598 121.300 -0.405 0.000 2.120 260 W HA 0.215 4.875 4.660 0.000 0.000 0.227 260 W C 0.020 176.157 176.519 -0.638 0.000 0.910 260 W CA 0.231 57.203 57.345 -0.621 0.000 1.111 260 W CB -0.262 28.461 29.460 -1.228 0.000 0.887 260 W HN 0.615 nan 8.180 nan 0.000 0.598 261 D N 1.227 120.603 120.400 -1.706 0.000 2.406 261 D HA 0.120 4.760 4.640 0.000 0.000 0.288 261 D C 0.917 176.705 176.300 -0.853 0.000 1.186 261 D CA -0.284 52.737 54.000 -1.631 0.000 1.098 261 D CB -0.590 39.162 40.800 -1.747 0.000 1.160 261 D HN -0.219 nan 8.370 nan 0.000 0.561 262 F N -0.460 119.208 119.950 -0.471 0.000 2.664 262 F HA 0.104 4.631 4.527 0.000 0.000 0.297 262 F C 2.301 177.962 175.800 -0.232 0.000 1.164 262 F CA 0.393 58.241 58.000 -0.254 0.000 1.472 262 F CB -0.429 38.497 39.000 -0.124 0.000 1.108 262 F HN 0.025 nan 8.300 nan 0.000 0.596 263 R N -0.158 120.237 120.500 -0.174 0.000 2.237 263 R HA -0.007 4.333 4.340 0.000 0.000 0.219 263 R C 0.302 176.462 176.300 -0.233 0.000 1.080 263 R CA 0.477 56.446 56.100 -0.219 0.000 0.995 263 R CB -0.186 29.915 30.300 -0.332 0.000 0.875 263 R HN 0.223 nan 8.270 nan 0.000 0.462 264 L N 1.363 122.406 121.223 -0.299 0.000 2.265 264 L HA 0.207 4.547 4.340 0.000 0.000 0.288 264 L C -1.696 175.078 176.870 -0.161 0.000 1.058 264 L CA -2.068 52.508 54.840 -0.441 0.000 0.809 264 L CB 1.391 43.092 42.059 -0.598 0.000 1.179 264 L HN -0.203 nan 8.230 nan 0.000 0.429 265 P HA -0.139 nan 4.420 nan 0.000 0.216 265 P C 1.169 178.610 177.300 0.236 0.000 1.150 265 P CA 1.379 64.572 63.100 0.155 0.000 0.837 265 P CB 0.156 31.962 31.700 0.176 0.000 0.786 266 R N -0.866 119.891 120.500 0.428 0.000 2.235 266 R HA 0.038 4.378 4.340 0.000 0.000 0.213 266 R C 0.152 176.551 176.300 0.164 0.000 1.059 266 R CA 0.273 56.510 56.100 0.229 0.000 0.997 266 R CB -0.508 29.841 30.300 0.082 0.000 0.884 266 R HN 0.098 nan 8.270 nan 0.000 0.462 267 V N 2.859 122.846 119.914 0.121 0.000 2.397 267 V HA 0.010 4.130 4.120 0.000 0.000 0.262 267 V C 1.009 177.200 176.094 0.162 0.000 1.047 267 V CA 0.506 62.809 62.300 0.005 0.000 1.003 267 V CB 1.002 32.679 31.823 -0.244 0.000 1.037 267 V HN 0.173 nan 8.190 nan 0.000 0.480 268 K N 2.503 123.031 120.400 0.213 0.000 2.352 268 K HA 0.190 4.510 4.320 0.000 0.000 0.194 268 K C 0.486 177.377 176.600 0.484 0.000 1.038 268 K CA 0.362 56.872 56.287 0.371 0.000 1.023 268 K CB 0.764 33.457 32.500 0.322 0.000 0.840 268 K HN 0.746 nan 8.250 nan 0.000 0.519 269 S N 0.274 116.131 115.700 0.262 0.000 2.537 269 S HA 0.622 5.092 4.470 0.000 0.000 0.270 269 S C -0.602 173.817 174.600 -0.302 0.000 1.142 269 S CA -0.976 57.289 58.200 0.108 0.000 0.870 269 S CB 1.737 64.995 63.200 0.095 0.000 1.112 269 S HN 0.048 nan 8.310 nan 0.000 0.466 270 I N 1.920 122.268 120.570 -0.369 0.000 2.730 270 I HA 0.688 4.858 4.170 0.000 0.000 0.298 270 I C -0.394 175.551 176.117 -0.286 0.000 1.089 270 I CA -0.636 60.280 61.300 -0.639 0.000 1.041 270 I CB 2.573 39.984 38.000 -0.981 0.000 1.235 270 I HN 0.933 nan 8.210 nan 0.000 0.423 271 S N 3.799 119.336 115.700 -0.272 0.000 2.570 271 S HA 0.982 5.452 4.470 0.000 0.000 0.286 271 S C -0.951 173.712 174.600 0.105 0.000 1.099 271 S CA -0.625 57.623 58.200 0.081 0.000 0.913 271 S CB 2.606 65.919 63.200 0.189 0.000 1.085 271 S HN 0.973 nan 8.310 nan 0.000 0.480 272 A N 1.130 124.158 122.820 0.345 0.000 2.604 272 A HA 0.772 5.092 4.320 0.000 0.000 0.295 272 A C -0.712 177.137 177.584 0.442 0.000 1.067 272 A CA -0.823 51.444 52.037 0.383 0.000 0.683 272 A CB 1.294 20.573 19.000 0.466 0.000 1.281 272 A HN 0.909 nan 8.150 nan 0.000 0.407 273 S N 0.739 116.677 115.700 0.398 0.000 2.411 273 S HA 0.420 4.890 4.470 0.000 0.000 0.294 273 S C 1.413 176.255 174.600 0.404 0.000 1.115 273 S CA 0.138 58.490 58.200 0.253 0.000 1.071 273 S CB 1.201 64.553 63.200 0.253 0.000 0.967 273 S HN 1.241 nan 8.310 nan 0.000 0.488 274 G N 1.851 110.791 108.800 0.234 0.000 2.422 274 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 274 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 274 G C 0.909 175.876 174.900 0.113 0.000 1.140 274 G CA 0.234 45.481 45.100 0.246 0.000 0.775 274 G HN 0.940 nan 8.290 nan 0.000 0.545 275 H N -0.888 118.224 119.070 0.070 0.000 2.566 275 H HA 0.404 4.960 4.556 0.000 0.000 0.280 275 H C 1.434 176.761 175.328 -0.000 0.000 1.042 275 H CA -0.036 56.018 56.048 0.010 0.000 1.168 275 H CB 0.283 30.023 29.762 -0.036 0.000 1.340 275 H HN 0.245 nan 8.280 nan 0.000 0.597 276 K N 0.453 121.008 120.400 0.259 0.000 3.533 276 K HA 0.148 4.468 4.320 0.000 0.000 0.215 276 K C 0.347 176.878 176.600 -0.115 0.000 1.143 276 K CA -0.205 56.086 56.287 0.005 0.000 1.479 276 K CB 0.172 32.712 32.500 0.066 0.000 2.075 276 K HN 0.057 nan 8.250 nan 0.000 0.476 277 F N 0.949 121.116 119.950 0.362 0.000 2.732 277 F HA 0.193 4.720 4.527 0.000 0.000 0.303 277 F C 1.659 177.688 175.800 0.380 0.000 1.110 277 F CA -0.071 58.142 58.000 0.354 0.000 1.355 277 F CB 0.195 39.427 39.000 0.388 0.000 1.081 277 F HN 0.328 nan 8.300 nan 0.000 0.565 278 G N -0.518 108.471 108.800 0.316 0.000 2.813 278 G HA2 0.073 4.033 3.960 0.000 0.000 0.209 278 G HA3 0.073 4.033 3.960 0.000 0.000 0.209 278 G C 1.135 176.100 174.900 0.108 0.000 1.150 278 G CA 0.132 45.128 45.100 -0.173 0.000 0.785 278 G HN 0.431 nan 8.290 nan 0.000 0.535 279 L N -2.006 119.311 121.223 0.157 0.000 4.696 279 L HA -0.201 4.139 4.340 0.000 0.000 0.425 279 L C 1.120 178.023 176.870 0.055 0.000 1.115 279 L CA 0.000 54.900 54.840 0.099 0.000 0.996 279 L CB -2.297 39.766 42.059 0.006 0.000 2.077 279 L HN 0.373 nan 8.230 nan 0.000 0.792 280 A N 0.305 123.151 122.820 0.043 0.000 2.293 280 A HA 0.790 5.110 4.320 0.000 0.000 0.302 280 A C -1.905 175.701 177.584 0.036 0.000 1.119 280 A CA -1.160 50.888 52.037 0.019 0.000 0.823 280 A CB 0.437 19.440 19.000 0.005 0.000 1.097 280 A HN 0.062 nan 8.150 nan 0.000 0.491 281 P HA 0.150 nan 4.420 nan 0.000 0.272 281 P C -0.243 177.069 177.300 0.020 0.000 1.230 281 P CA -0.172 62.906 63.100 -0.037 0.000 0.788 281 P CB 0.438 32.067 31.700 -0.119 0.000 0.949 282 L N 1.138 122.356 121.223 -0.008 0.000 2.628 282 L HA 0.028 4.368 4.340 0.000 0.000 0.292 282 L C 1.586 178.509 176.870 0.089 0.000 1.250 282 L CA 1.612 56.453 54.840 0.002 0.000 0.892 282 L CB -0.973 41.009 42.059 -0.127 0.000 1.138 282 L HN 0.916 nan 8.230 nan 0.000 0.502 283 G N 2.095 111.100 108.800 0.342 0.000 2.155 283 G HA2 -0.170 3.790 3.960 0.000 0.000 0.135 283 G HA3 -0.170 3.790 3.960 0.000 0.000 0.135 283 G C -0.484 174.327 174.900 -0.149 0.000 1.023 283 G CA -0.296 44.837 45.100 0.055 0.000 0.688 283 G HN 0.793 nan 8.290 nan 0.000 0.499 284 C N 0.386 119.515 119.300 -0.285 0.000 2.642 284 C HA 0.915 5.375 4.460 0.000 0.000 0.344 284 C C 0.518 175.054 174.990 -0.757 0.000 1.110 284 C CA 0.703 59.399 59.018 -0.536 0.000 1.298 284 C CB 0.788 28.318 27.740 -0.349 0.000 1.827 284 C HN 1.545 nan 8.230 nan 0.000 0.467 285 G N 3.233 111.568 108.800 -0.775 0.000 2.694 285 G HA2 0.820 4.780 3.960 0.000 0.000 0.290 285 G HA3 0.820 4.780 3.960 0.000 0.000 0.290 285 G C -2.120 172.348 174.900 -0.720 0.000 1.386 285 G CA -0.577 44.190 45.100 -0.554 0.000 0.872 285 G HN 0.763 nan 8.290 nan 0.000 0.475 286 W N -0.818 120.555 121.300 0.122 0.000 3.032 286 W HA 0.625 5.285 4.660 0.000 0.000 0.335 286 W C -0.921 175.715 176.519 0.194 0.000 1.154 286 W CA -0.906 56.543 57.345 0.174 0.000 1.204 286 W CB 2.671 32.288 29.460 0.261 0.000 1.416 286 W HN 0.424 nan 8.180 nan 0.000 0.521 287 V N 5.297 125.448 119.914 0.396 0.000 2.711 287 V HA 0.595 4.715 4.120 0.000 0.000 0.304 287 V C -1.439 174.719 176.094 0.106 0.000 1.097 287 V CA -0.770 61.624 62.300 0.158 0.000 0.906 287 V CB 1.239 32.990 31.823 -0.120 0.000 1.015 287 V HN 0.410 nan 8.190 nan 0.000 0.427 288 I N 5.974 126.635 120.570 0.153 0.000 2.509 288 I HA 0.517 4.687 4.170 0.000 0.000 0.293 288 I C -0.572 175.657 176.117 0.185 0.000 1.020 288 I CA -0.571 60.890 61.300 0.268 0.000 1.088 288 I CB 2.021 40.350 38.000 0.549 0.000 1.267 288 I HN 0.581 nan 8.210 nan 0.000 0.430 289 W N 4.828 126.341 121.300 0.354 0.000 2.570 289 W HA 0.343 5.003 4.660 0.000 0.000 0.337 289 W C 1.386 177.917 176.519 0.020 0.000 1.067 289 W CA -0.592 56.925 57.345 0.288 0.000 1.229 289 W CB 1.828 31.401 29.460 0.187 0.000 1.355 289 W HN 0.632 nan 8.180 nan 0.000 0.555 290 R N 0.364 120.954 120.500 0.150 0.000 2.189 290 R HA -0.095 4.245 4.340 0.000 0.000 0.223 290 R C -0.610 175.600 176.300 -0.150 0.000 1.092 290 R CA 1.520 57.398 56.100 -0.371 0.000 0.989 290 R CB -0.137 30.061 30.300 -0.170 0.000 0.876 290 R HN 0.491 nan 8.270 nan 0.000 0.457 291 D N -2.571 117.851 120.400 0.036 0.000 2.755 291 D HA 0.029 4.670 4.640 0.000 0.000 0.277 291 D C -0.543 175.782 176.300 0.041 0.000 1.261 291 D CA -0.863 53.148 54.000 0.018 0.000 0.759 291 D CB 0.538 41.335 40.800 -0.005 0.000 1.279 291 D HN -0.093 nan 8.370 nan 0.000 0.420 292 E N -0.657 119.547 120.200 0.006 0.000 2.331 292 E HA -0.167 4.183 4.350 0.000 0.000 0.199 292 E C 0.772 177.343 176.600 -0.048 0.000 1.008 292 E CA 1.119 57.502 56.400 -0.028 0.000 0.843 292 E CB 0.084 29.767 29.700 -0.028 0.000 0.761 292 E HN 0.462 nan 8.360 nan 0.000 0.507 293 E N -0.510 119.682 120.200 -0.014 0.000 2.371 293 E HA -0.015 4.335 4.350 0.000 0.000 0.194 293 E C 1.629 178.232 176.600 0.005 0.000 1.012 293 E CA 0.476 56.871 56.400 -0.008 0.000 0.860 293 E CB 0.282 29.990 29.700 0.014 0.000 0.811 293 E HN 0.169 nan 8.360 nan 0.000 0.502 294 A N 0.933 123.772 122.820 0.031 0.000 2.178 294 A HA 0.078 4.398 4.320 0.000 0.000 0.211 294 A C 0.885 178.413 177.584 -0.094 0.000 1.157 294 A CA 0.043 52.138 52.037 0.096 0.000 0.780 294 A CB 0.171 19.347 19.000 0.294 0.000 0.828 294 A HN 0.154 nan 8.150 nan 0.000 0.476 295 L N 1.088 122.115 121.223 -0.326 0.000 2.301 295 L HA 0.506 4.846 4.340 0.000 0.000 0.278 295 L C -2.862 173.731 176.870 -0.461 0.000 1.022 295 L CA -2.419 52.004 54.840 -0.695 0.000 0.854 295 L CB 1.142 42.576 42.059 -1.042 0.000 1.226 295 L HN -0.149 nan 8.230 nan 0.000 0.429 296 P HA 0.050 nan 4.420 nan 0.000 0.258 296 P C 0.103 177.196 177.300 -0.345 0.000 1.187 296 P CA 0.122 63.067 63.100 -0.258 0.000 0.767 296 P CB 0.665 32.258 31.700 -0.179 0.000 0.770 297 Q N 2.478 122.142 119.800 -0.226 0.000 2.297 297 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 297 Q C 1.206 177.068 176.000 -0.229 0.000 0.981 297 Q CA 1.653 57.327 55.803 -0.216 0.000 0.876 297 Q CB -0.339 28.317 28.738 -0.136 0.000 0.921 297 Q HN 0.440 nan 8.270 nan 0.000 0.446 298 E N -0.994 119.086 120.200 -0.199 0.000 2.338 298 E HA -0.066 4.284 4.350 0.000 0.000 0.197 298 E C 1.125 177.550 176.600 -0.292 0.000 1.007 298 E CA 0.558 56.858 56.400 -0.165 0.000 0.849 298 E CB 0.049 29.783 29.700 0.057 0.000 0.774 298 E HN 0.350 nan 8.360 nan 0.000 0.506 299 L N -0.183 120.752 121.223 -0.480 0.000 2.529 299 L HA 0.119 4.459 4.340 0.000 0.000 0.223 299 L C 0.168 176.930 176.870 -0.180 0.000 1.113 299 L CA -0.163 54.376 54.840 -0.502 0.000 0.861 299 L CB 0.447 41.863 42.059 -1.070 0.000 1.012 299 L HN -0.067 nan 8.230 nan 0.000 0.461 300 V N -0.146 119.638 119.914 -0.218 0.000 2.644 300 V HA 0.268 4.388 4.120 0.000 0.000 0.295 300 V C -0.535 175.586 176.094 0.045 0.000 1.053 300 V CA -0.292 62.004 62.300 -0.007 0.000 0.987 300 V CB 1.615 33.362 31.823 -0.126 0.000 1.006 300 V HN -0.107 nan 8.190 nan 0.000 0.472 301 F N 2.386 122.355 119.950 0.031 0.000 2.529 301 F HA 0.508 5.035 4.527 0.000 0.000 0.320 301 F C 0.328 176.156 175.800 0.047 0.000 1.118 301 F CA -0.910 57.119 58.000 0.049 0.000 0.915 301 F CB 1.703 40.757 39.000 0.089 0.000 1.161 301 F HN 0.392 nan 8.300 nan 0.000 0.445 302 N N 2.120 120.905 118.700 0.142 0.000 2.487 302 N HA 0.703 5.443 4.740 0.000 0.000 0.292 302 N C -1.140 174.441 175.510 0.117 0.000 1.108 302 N CA -0.366 52.746 53.050 0.102 0.000 0.956 302 N CB 2.440 40.954 38.487 0.045 0.000 1.176 302 N HN 0.348 nan 8.380 nan 0.000 0.484 303 V N -1.623 118.347 119.914 0.094 0.000 2.925 303 V HA 0.403 4.523 4.120 0.000 0.000 0.311 303 V C -0.535 175.611 176.094 0.087 0.000 1.104 303 V CA -1.182 61.169 62.300 0.085 0.000 0.954 303 V CB 2.239 34.096 31.823 0.057 0.000 1.022 303 V HN 0.379 nan 8.190 nan 0.000 0.427 304 D N 2.566 123.016 120.400 0.082 0.000 2.371 304 D HA 0.298 4.938 4.640 0.000 0.000 0.256 304 D C -1.127 175.265 176.300 0.153 0.000 1.193 304 D CA 0.696 54.750 54.000 0.090 0.000 0.881 304 D CB 0.945 41.780 40.800 0.059 0.000 1.143 304 D HN 0.713 nan 8.370 nan 0.000 0.473 305 Y N 3.746 124.036 120.300 -0.016 0.000 2.344 305 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 305 Y C -0.247 175.641 175.900 -0.020 0.000 1.067 305 Y CA -1.241 56.844 58.100 -0.025 0.000 1.247 305 Y CB 0.177 38.617 38.460 -0.033 0.000 1.113 305 Y HN 0.389 nan 8.280 nan 0.000 0.465 306 L N 6.825 127.937 121.223 -0.184 0.000 3.664 306 L HA -0.310 4.030 4.340 0.000 0.000 0.560 306 L C 1.172 177.939 176.870 -0.171 0.000 1.285 306 L CA 1.046 55.728 54.840 -0.263 0.000 0.864 306 L CB -1.611 40.132 42.059 -0.527 0.000 1.512 306 L HN 1.116 nan 8.230 nan 0.000 0.853 307 G N -1.083 107.667 108.800 -0.085 0.000 2.609 307 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 307 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 307 G C 0.718 175.591 174.900 -0.045 0.000 1.177 307 G CA 0.334 45.399 45.100 -0.058 0.000 0.707 307 G HN 1.172 nan 8.290 nan 0.000 0.513 308 G N -0.876 107.884 108.800 -0.068 0.000 2.714 308 G HA2 0.626 4.586 3.960 0.000 0.000 0.197 308 G HA3 0.626 4.586 3.960 0.000 0.000 0.197 308 G C -0.166 174.742 174.900 0.013 0.000 1.449 308 G CA 0.493 45.573 45.100 -0.034 0.000 1.065 308 G HN 0.759 nan 8.290 nan 0.000 0.575 309 Q N -1.097 118.727 119.800 0.041 0.000 2.435 309 Q HA 0.453 4.793 4.340 0.000 0.000 0.282 309 Q C -1.307 174.758 176.000 0.108 0.000 1.020 309 Q CA -0.790 55.064 55.803 0.086 0.000 0.820 309 Q CB 2.920 31.690 28.738 0.054 0.000 1.436 309 Q HN 0.640 nan 8.270 nan 0.000 0.395 310 I N -1.808 118.837 120.570 0.125 0.000 2.686 310 I HA 0.761 4.931 4.170 0.000 0.000 0.295 310 I C -0.149 176.012 176.117 0.073 0.000 1.114 310 I CA -0.628 60.737 61.300 0.107 0.000 1.038 310 I CB 1.075 39.160 38.000 0.142 0.000 1.238 310 I HN 0.633 nan 8.210 nan 0.000 0.420 311 G N 3.059 111.900 108.800 0.067 0.000 2.527 311 G HA2 0.501 4.461 3.960 0.000 0.000 0.248 311 G HA3 0.501 4.461 3.960 0.000 0.000 0.248 311 G C -0.250 174.716 174.900 0.110 0.000 1.231 311 G CA 0.038 45.184 45.100 0.077 0.000 0.838 311 G HN 1.116 nan 8.290 nan 0.000 0.570 312 T N -1.085 113.571 114.554 0.169 0.000 3.078 312 T HA 0.429 4.779 4.350 0.000 0.000 0.328 312 T C -1.202 173.699 174.700 0.335 0.000 0.987 312 T CA -0.733 61.488 62.100 0.202 0.000 1.049 312 T CB 0.742 69.673 68.868 0.106 0.000 1.011 312 T HN 0.329 nan 8.240 nan 0.000 0.463 313 F N 4.125 124.169 119.950 0.157 0.000 2.335 313 F HA 0.757 5.284 4.527 0.000 0.000 0.365 313 F C -0.263 175.648 175.800 0.185 0.000 1.122 313 F CA -1.486 56.599 58.000 0.141 0.000 1.151 313 F CB 0.091 39.140 39.000 0.081 0.000 1.282 313 F HN 1.000 nan 8.300 nan 0.000 0.513 314 A N 6.921 129.760 122.820 0.032 0.000 2.500 314 A HA 0.418 4.738 4.320 0.000 0.000 0.291 314 A C 0.281 177.837 177.584 -0.048 0.000 1.048 314 A CA -0.603 51.402 52.037 -0.053 0.000 0.791 314 A CB 0.193 19.295 19.000 0.170 0.000 1.309 314 A HN 0.649 nan 8.150 nan 0.000 0.397 315 I N 1.059 121.564 120.570 -0.108 0.000 2.226 315 I HA -0.169 4.001 4.170 0.000 0.000 0.245 315 I C 1.379 177.509 176.117 0.022 0.000 1.100 315 I CA 0.854 62.138 61.300 -0.027 0.000 1.374 315 I CB -0.189 37.810 38.000 -0.001 0.000 1.057 315 I HN 0.621 nan 8.210 nan 0.000 0.413 316 N N -0.192 118.524 118.700 0.026 0.000 2.366 316 N HA 0.213 4.953 4.740 0.000 0.000 0.277 316 N C -0.005 175.639 175.510 0.224 0.000 1.275 316 N CA 0.062 53.158 53.050 0.077 0.000 0.964 316 N CB 1.327 39.818 38.487 0.007 0.000 1.167 316 N HN -0.015 nan 8.380 nan 0.000 0.568 317 F N -0.426 119.547 119.950 0.038 0.000 2.027 317 F HA 0.271 4.798 4.527 0.000 0.000 0.213 317 F C 0.235 176.102 175.800 0.112 0.000 1.294 317 F CA -0.275 57.770 58.000 0.074 0.000 1.211 317 F CB -0.260 38.754 39.000 0.023 0.000 2.009 317 F HN 0.171 nan 8.300 nan 0.000 0.111 318 S N 2.710 118.517 115.700 0.178 0.000 2.552 318 S HA 0.460 4.930 4.470 0.000 0.000 0.289 318 S C -0.641 173.994 174.600 0.059 0.000 1.304 318 S CA -0.069 58.166 58.200 0.058 0.000 1.063 318 S CB -0.264 63.025 63.200 0.149 0.000 0.848 318 S HN 0.549 nan 8.310 nan 0.000 0.499 319 R N 1.047 121.565 120.500 0.030 0.000 3.062 319 R HA 0.301 4.641 4.340 0.000 0.000 0.279 319 R C -3.839 172.452 176.300 -0.015 0.000 1.003 319 R CA -1.761 54.335 56.100 -0.006 0.000 0.872 319 R CB -0.206 30.065 30.300 -0.048 0.000 1.280 319 R HN 0.253 nan 8.270 nan 0.000 0.516 320 P HA 0.067 nan 4.420 nan 0.000 0.266 320 P C -0.167 177.099 177.300 -0.057 0.000 1.195 320 P CA 0.300 63.356 63.100 -0.074 0.000 0.768 320 P CB 0.894 32.542 31.700 -0.087 0.000 0.838 321 A N 2.904 125.702 122.820 -0.038 0.000 2.348 321 A HA 0.233 4.553 4.320 0.000 0.000 0.224 321 A C 2.126 179.706 177.584 -0.007 0.000 1.227 321 A CA 0.909 52.970 52.037 0.039 0.000 0.885 321 A CB -0.999 18.037 19.000 0.059 0.000 0.933 321 A HN 0.599 nan 8.150 nan 0.000 0.506 322 G N 0.396 109.165 108.800 -0.053 0.000 2.476 322 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 322 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 322 G C 1.441 176.311 174.900 -0.049 0.000 1.164 322 G CA 1.410 46.478 45.100 -0.054 0.000 0.768 322 G HN 0.535 nan 8.290 nan 0.000 0.560 323 Q N -0.315 119.436 119.800 -0.081 0.000 2.084 323 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 323 Q C 2.711 178.690 176.000 -0.035 0.000 0.978 323 Q CA 1.369 57.122 55.803 -0.082 0.000 0.844 323 Q CB -0.766 27.890 28.738 -0.135 0.000 0.898 323 Q HN 0.369 nan 8.270 nan 0.000 0.426 324 V N 0.269 120.165 119.914 -0.031 0.000 2.295 324 V HA -0.240 3.880 4.120 0.000 0.000 0.246 324 V C 1.807 178.009 176.094 0.181 0.000 1.049 324 V CA 1.608 63.973 62.300 0.109 0.000 1.024 324 V CB -0.320 31.592 31.823 0.148 0.000 0.648 324 V HN 0.436 nan 8.190 nan 0.000 0.447 325 I N 0.676 121.329 120.570 0.139 0.000 2.208 325 I HA -0.225 3.945 4.170 0.000 0.000 0.245 325 I C 2.765 178.988 176.117 0.176 0.000 1.097 325 I CA 1.680 63.084 61.300 0.172 0.000 1.363 325 I CB -0.702 37.362 38.000 0.107 0.000 1.051 325 I HN 0.442 nan 8.210 nan 0.000 0.413 326 A N 0.121 122.995 122.820 0.089 0.000 1.898 326 A HA -0.268 4.052 4.320 0.000 0.000 0.216 326 A C 2.240 179.877 177.584 0.088 0.000 1.181 326 A CA 1.777 53.860 52.037 0.077 0.000 0.620 326 A CB -0.611 18.384 19.000 -0.007 0.000 0.819 326 A HN 0.426 nan 8.150 nan 0.000 0.442 327 Q N -1.386 118.424 119.800 0.017 0.000 2.096 327 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 327 Q C 1.862 177.613 176.000 -0.414 0.000 0.982 327 Q CA 2.301 57.983 55.803 -0.201 0.000 0.850 327 Q CB -0.615 28.103 28.738 -0.033 0.000 0.901 327 Q HN 0.679 nan 8.270 nan 0.000 0.422 328 Y N -0.165 120.036 120.300 -0.165 0.000 2.224 328 Y HA -0.271 4.279 4.550 0.000 0.000 0.289 328 Y C 1.992 177.928 175.900 0.060 0.000 1.146 328 Y CA 1.720 59.823 58.100 0.004 0.000 1.182 328 Y CB -0.845 37.700 38.460 0.142 0.000 0.983 328 Y HN 0.394 nan 8.280 nan 0.000 0.524 329 Y N 1.188 121.444 120.300 -0.073 0.000 2.097 329 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 329 Y C 2.244 178.084 175.900 -0.100 0.000 1.152 329 Y CA 2.329 60.355 58.100 -0.124 0.000 1.136 329 Y CB -0.537 37.892 38.460 -0.051 0.000 0.975 329 Y HN 0.069 nan 8.280 nan 0.000 0.498 330 E N 0.020 120.081 120.200 -0.232 0.000 2.118 330 E HA -0.186 4.164 4.350 0.000 0.000 0.195 330 E C 2.078 178.671 176.600 -0.010 0.000 0.992 330 E CA 1.218 57.469 56.400 -0.248 0.000 0.804 330 E CB -0.639 29.007 29.700 -0.090 0.000 0.741 330 E HN 0.475 nan 8.360 nan 0.000 0.458 331 F N 0.815 120.767 119.950 0.005 0.000 2.075 331 F HA -0.108 4.419 4.527 0.000 0.000 0.297 331 F C 2.491 178.233 175.800 -0.098 0.000 1.113 331 F CA 0.685 58.709 58.000 0.039 0.000 1.218 331 F CB -1.188 37.824 39.000 0.020 0.000 0.984 331 F HN -0.026 nan 8.300 nan 0.000 0.472 332 L N -0.647 120.532 121.223 -0.074 0.000 2.083 332 L HA -0.169 4.171 4.340 0.000 0.000 0.209 332 L C 2.702 179.468 176.870 -0.174 0.000 1.083 332 L CA 1.134 55.870 54.840 -0.173 0.000 0.752 332 L CB -0.574 41.287 42.059 -0.329 0.000 0.899 332 L HN 0.070 nan 8.230 nan 0.000 0.433 333 R N 0.639 120.945 120.500 -0.323 0.000 2.119 333 R HA -0.042 4.298 4.340 0.000 0.000 0.222 333 R C 1.938 178.132 176.300 -0.177 0.000 1.088 333 R CA 1.279 57.182 56.100 -0.328 0.000 0.984 333 R CB 0.020 29.901 30.300 -0.697 0.000 0.884 333 R HN 0.373 nan 8.270 nan 0.000 0.447 334 L N -1.033 120.119 121.223 -0.119 0.000 2.349 334 L HA 0.240 4.580 4.340 0.000 0.000 0.200 334 L C 1.154 178.062 176.870 0.065 0.000 1.064 334 L CA 0.529 55.336 54.840 -0.055 0.000 0.821 334 L CB -0.422 41.525 42.059 -0.186 0.000 1.027 334 L HN 0.382 nan 8.230 nan 0.000 0.476 335 G N 0.351 109.258 108.800 0.177 0.000 2.806 335 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 335 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 335 G C 0.424 175.441 174.900 0.194 0.000 1.387 335 G CA 0.294 45.487 45.100 0.154 0.000 0.884 335 G HN 0.223 nan 8.290 nan 0.000 0.560 336 R N 0.107 120.710 120.500 0.170 0.000 2.096 336 R HA -0.128 4.213 4.340 0.000 0.000 0.240 336 R C 2.619 179.013 176.300 0.157 0.000 1.139 336 R CA 2.077 58.323 56.100 0.244 0.000 0.952 336 R CB -0.396 30.050 30.300 0.243 0.000 0.854 336 R HN 0.782 nan 8.270 nan 0.000 0.436 337 E N 0.085 120.350 120.200 0.110 0.000 2.033 337 E HA -0.205 4.145 4.350 0.000 0.000 0.199 337 E C 2.039 178.661 176.600 0.038 0.000 1.011 337 E CA 1.700 58.144 56.400 0.072 0.000 0.815 337 E CB -0.336 29.394 29.700 0.049 0.000 0.755 337 E HN 0.408 nan 8.360 nan 0.000 0.451 338 G N -0.261 108.551 108.800 0.019 0.000 2.480 338 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 338 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 338 G C 1.274 176.104 174.900 -0.118 0.000 1.200 338 G CA 1.226 46.296 45.100 -0.050 0.000 0.782 338 G HN 0.351 nan 8.290 nan 0.000 0.554 339 Y N 1.283 121.431 120.300 -0.254 0.000 2.114 339 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 339 Y C 3.455 179.166 175.900 -0.315 0.000 1.165 339 Y CA 1.977 59.798 58.100 -0.466 0.000 1.148 339 Y CB -0.761 36.934 38.460 -1.275 0.000 0.972 339 Y HN 0.165 nan 8.280 nan 0.000 0.504 340 T N 0.121 114.647 114.554 -0.045 0.000 2.665 340 T HA -0.228 4.122 4.350 0.000 0.000 0.268 340 T C 1.818 176.566 174.700 0.080 0.000 1.035 340 T CA 1.868 64.034 62.100 0.110 0.000 1.151 340 T CB -0.240 68.727 68.868 0.165 0.000 0.862 340 T HN 0.320 nan 8.240 nan 0.000 0.438 341 K N 0.493 120.912 120.400 0.032 0.000 2.057 341 K HA -0.053 4.267 4.320 0.000 0.000 0.207 341 K C 2.381 178.990 176.600 0.015 0.000 1.049 341 K CA 1.065 57.365 56.287 0.021 0.000 0.931 341 K CB -0.551 31.948 32.500 -0.002 0.000 0.714 341 K HN 0.186 nan 8.250 nan 0.000 0.440 342 V N 1.979 121.880 119.914 -0.022 0.000 2.295 342 V HA -0.242 3.878 4.120 0.000 0.000 0.246 342 V C 2.443 178.566 176.094 0.048 0.000 1.049 342 V CA 1.648 63.936 62.300 -0.021 0.000 1.024 342 V CB -0.460 31.306 31.823 -0.096 0.000 0.648 342 V HN 0.324 nan 8.190 nan 0.000 0.447 343 Q N 0.026 119.884 119.800 0.098 0.000 2.084 343 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 343 Q C 2.162 178.305 176.000 0.238 0.000 0.978 343 Q CA 1.335 57.246 55.803 0.179 0.000 0.844 343 Q CB -0.816 28.105 28.738 0.307 0.000 0.898 343 Q HN 0.620 nan 8.270 nan 0.000 0.426 344 N N 1.024 119.854 118.700 0.216 0.000 2.104 344 N HA -0.145 4.595 4.740 0.000 0.000 0.190 344 N C 1.737 177.336 175.510 0.148 0.000 1.024 344 N CA 1.517 54.691 53.050 0.206 0.000 0.853 344 N CB -0.335 38.221 38.487 0.114 0.000 1.008 344 N HN 0.288 nan 8.380 nan 0.000 0.424 345 A N 0.647 123.516 122.820 0.082 0.000 1.917 345 A HA -0.174 4.146 4.320 0.000 0.000 0.219 345 A C 2.568 180.179 177.584 0.045 0.000 1.182 345 A CA 2.107 54.168 52.037 0.039 0.000 0.633 345 A CB -0.806 18.200 19.000 0.009 0.000 0.819 345 A HN 0.308 nan 8.150 nan 0.000 0.448 346 S N -1.581 114.145 115.700 0.044 0.000 2.345 346 S HA -0.127 4.343 4.470 0.000 0.000 0.220 346 S C 1.857 176.432 174.600 -0.041 0.000 1.031 346 S CA 1.500 59.698 58.200 -0.004 0.000 0.996 346 S CB -0.609 62.549 63.200 -0.069 0.000 0.882 346 S HN 0.627 nan 8.310 nan 0.000 0.445 347 Y N 2.043 122.344 120.300 0.002 0.000 2.151 347 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 347 Y C 2.788 178.686 175.900 -0.002 0.000 1.166 347 Y CA 1.596 59.687 58.100 -0.015 0.000 1.163 347 Y CB -0.607 37.843 38.460 -0.016 0.000 0.974 347 Y HN 0.330 nan 8.280 nan 0.000 0.511 348 Q N -0.106 119.789 119.800 0.158 0.000 2.096 348 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 348 Q C 2.218 178.260 176.000 0.069 0.000 0.982 348 Q CA 2.245 58.098 55.803 0.084 0.000 0.850 348 Q CB -0.269 28.492 28.738 0.039 0.000 0.901 348 Q HN 0.368 nan 8.270 nan 0.000 0.422 349 V N 0.953 120.899 119.914 0.054 0.000 2.270 349 V HA -0.271 3.849 4.120 0.000 0.000 0.245 349 V C 2.437 178.590 176.094 0.099 0.000 1.043 349 V CA 1.783 64.121 62.300 0.064 0.000 1.014 349 V CB -1.148 30.690 31.823 0.025 0.000 0.645 349 V HN 0.547 nan 8.190 nan 0.000 0.447 350 A N 0.109 122.968 122.820 0.066 0.000 1.892 350 A HA -0.247 4.073 4.320 0.000 0.000 0.218 350 A C 2.439 180.022 177.584 -0.001 0.000 1.188 350 A CA 2.620 54.671 52.037 0.024 0.000 0.631 350 A CB -1.001 17.983 19.000 -0.026 0.000 0.822 350 A HN 0.614 nan 8.150 nan 0.000 0.447 351 A N -1.493 121.347 122.820 0.033 0.000 1.883 351 A HA -0.147 4.173 4.320 0.000 0.000 0.217 351 A C 2.169 179.744 177.584 -0.015 0.000 1.186 351 A CA 1.888 53.924 52.037 -0.001 0.000 0.624 351 A CB -0.945 18.077 19.000 0.036 0.000 0.822 351 A HN 0.820 nan 8.150 nan 0.000 0.444 352 Y N 0.613 120.861 120.300 -0.087 0.000 2.097 352 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 352 Y C 2.001 177.820 175.900 -0.136 0.000 1.152 352 Y CA 1.901 59.938 58.100 -0.104 0.000 1.136 352 Y CB -0.531 37.872 38.460 -0.094 0.000 0.975 352 Y HN 0.217 nan 8.280 nan 0.000 0.498 353 L N -0.340 120.717 121.223 -0.276 0.000 2.046 353 L HA -0.243 4.097 4.340 0.000 0.000 0.208 353 L C 2.791 179.422 176.870 -0.398 0.000 1.077 353 L CA 1.227 55.824 54.840 -0.405 0.000 0.747 353 L CB -1.102 40.838 42.059 -0.199 0.000 0.896 353 L HN 0.375 nan 8.230 nan 0.000 0.432 354 A N -0.009 122.614 122.820 -0.328 0.000 1.908 354 A HA -0.307 4.013 4.320 0.000 0.000 0.218 354 A C 1.961 179.205 177.584 -0.565 0.000 1.181 354 A CA 2.282 54.026 52.037 -0.489 0.000 0.627 354 A CB -0.654 18.069 19.000 -0.461 0.000 0.818 354 A HN 0.457 nan 8.150 nan 0.000 0.445 355 D N -0.904 119.261 120.400 -0.392 0.000 2.097 355 D HA -0.131 4.509 4.640 0.000 0.000 0.197 355 D C 1.968 178.103 176.300 -0.275 0.000 0.984 355 D CA 1.407 55.228 54.000 -0.298 0.000 0.826 355 D CB -0.053 40.639 40.800 -0.180 0.000 0.973 355 D HN 0.361 nan 8.370 nan 0.000 0.460 356 E N 0.160 120.131 120.200 -0.382 0.000 2.047 356 E HA -0.105 4.245 4.350 0.000 0.000 0.191 356 E C 2.486 178.921 176.600 -0.275 0.000 0.987 356 E CA 0.492 56.676 56.400 -0.360 0.000 0.799 356 E CB -0.300 29.048 29.700 -0.588 0.000 0.752 356 E HN 0.479 nan 8.360 nan 0.000 0.449 357 I N 1.204 121.563 120.570 -0.352 0.000 2.361 357 I HA -0.247 3.923 4.170 0.000 0.000 0.251 357 I C 2.363 178.469 176.117 -0.019 0.000 1.133 357 I CA 0.889 61.978 61.300 -0.352 0.000 1.413 357 I CB -0.307 37.303 38.000 -0.649 0.000 1.073 357 I HN -0.013 nan 8.210 nan 0.000 0.424 358 A N 1.037 123.915 122.820 0.096 0.000 2.019 358 A HA -0.195 4.125 4.320 0.000 0.000 0.219 358 A C 2.122 179.781 177.584 0.125 0.000 1.164 358 A CA 1.386 53.605 52.037 0.304 0.000 0.644 358 A CB -0.383 18.759 19.000 0.236 0.000 0.805 358 A HN 0.418 nan 8.150 nan 0.000 0.449 359 K N -0.360 120.056 120.400 0.027 0.000 2.487 359 K HA 0.250 4.570 4.320 0.000 0.000 0.192 359 K C 0.863 177.467 176.600 0.006 0.000 1.027 359 K CA 0.287 56.575 56.287 0.001 0.000 1.054 359 K CB -0.011 32.475 32.500 -0.023 0.000 0.824 359 K HN 0.434 nan 8.250 nan 0.000 0.510 360 L N -0.026 121.225 121.223 0.046 0.000 2.585 360 L HA 0.212 4.552 4.340 0.000 0.000 0.226 360 L C 0.772 177.645 176.870 0.005 0.000 1.113 360 L CA -0.321 54.570 54.840 0.085 0.000 0.876 360 L CB 0.576 42.757 42.059 0.203 0.000 1.072 360 L HN 0.196 nan 8.230 nan 0.000 0.468 361 G N -0.251 108.390 108.800 -0.265 0.000 2.356 361 G HA2 0.218 4.178 3.960 0.000 0.000 0.294 361 G HA3 0.218 4.178 3.960 0.000 0.000 0.294 361 G C -2.975 171.387 174.900 -0.897 0.000 1.423 361 G CA -0.548 44.163 45.100 -0.648 0.000 0.806 361 G HN -0.314 nan 8.290 nan 0.000 0.527 362 P HA 0.240 nan 4.420 nan 0.000 0.259 362 P C -1.300 175.796 177.300 -0.340 0.000 1.635 362 P CA 0.287 63.156 63.100 -0.386 0.000 1.199 362 P CB -0.496 31.059 31.700 -0.241 0.000 1.850 363 Y N -0.090 120.151 120.300 -0.098 0.000 2.549 363 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 363 Y C 0.777 176.527 175.900 -0.251 0.000 1.053 363 Y CA -1.572 56.404 58.100 -0.208 0.000 1.105 363 Y CB 1.753 39.931 38.460 -0.470 0.000 1.258 363 Y HN 0.223 nan 8.280 nan 0.000 0.478 364 E N 1.689 121.843 120.200 -0.076 0.000 2.191 364 E HA 0.448 4.798 4.350 0.000 0.000 0.263 364 E C -1.802 174.720 176.600 -0.129 0.000 0.881 364 E CA -0.510 55.863 56.400 -0.046 0.000 0.757 364 E CB 0.854 30.565 29.700 0.017 0.000 1.147 364 E HN 0.457 nan 8.360 nan 0.000 0.414 365 F N 3.910 123.935 119.950 0.124 0.000 2.385 365 F HA 0.331 4.858 4.527 0.000 0.000 0.336 365 F C 1.178 177.034 175.800 0.093 0.000 1.100 365 F CA -0.333 57.738 58.000 0.118 0.000 1.116 365 F CB 0.892 39.933 39.000 0.068 0.000 1.166 365 F HN 0.534 nan 8.300 nan 0.000 0.511 366 I N 0.591 121.322 120.570 0.268 0.000 3.790 366 I HA 0.099 4.269 4.170 0.000 0.000 0.305 366 I C -0.018 176.204 176.117 0.174 0.000 1.253 366 I CA 0.573 61.982 61.300 0.182 0.000 1.355 366 I CB 0.726 38.803 38.000 0.127 0.000 1.137 366 I HN 0.476 nan 8.210 nan 0.000 0.435 367 C N 0.949 120.368 119.300 0.197 0.000 2.642 367 C HA 0.441 4.901 4.460 0.000 0.000 0.344 367 C C 0.616 175.665 174.990 0.098 0.000 1.110 367 C CA -0.292 58.796 59.018 0.117 0.000 1.298 367 C CB 0.675 28.461 27.740 0.077 0.000 1.827 367 C HN 0.440 nan 8.230 nan 0.000 0.467 368 T N 0.717 115.279 114.554 0.014 0.000 3.355 368 T HA 0.444 4.794 4.350 0.000 0.000 0.276 368 T C 1.009 175.677 174.700 -0.053 0.000 1.003 368 T CA 0.548 62.591 62.100 -0.095 0.000 0.943 368 T CB -0.000 68.744 68.868 -0.206 0.000 1.158 368 T HN 2.222 nan 8.240 nan 0.000 0.513 369 G N 2.258 111.057 108.800 -0.001 0.000 2.323 369 G HA2 -0.285 3.675 3.960 0.000 0.000 0.292 369 G HA3 -0.285 3.675 3.960 0.000 0.000 0.292 369 G C -0.095 174.905 174.900 0.166 0.000 1.040 369 G CA -0.398 44.748 45.100 0.078 0.000 0.942 369 G HN 0.707 nan 8.290 nan 0.000 0.506 370 R N 0.209 120.761 120.500 0.086 0.000 2.265 370 R HA 0.326 4.666 4.340 0.000 0.000 0.319 370 R C -1.069 175.216 176.300 -0.025 0.000 1.006 370 R CA -1.730 54.383 56.100 0.021 0.000 0.880 370 R CB 1.595 31.901 30.300 0.010 0.000 1.077 370 R HN 0.103 nan 8.270 nan 0.000 0.454 371 P HA -0.155 nan 4.420 nan 0.000 0.225 371 P C -0.167 177.095 177.300 -0.064 0.000 1.148 371 P CA 1.165 63.923 63.100 -0.571 0.000 0.779 371 P CB 0.280 31.380 31.700 -1.000 0.000 0.780 372 D N -1.191 119.225 120.400 0.027 0.000 2.339 372 D HA -0.020 4.620 4.640 0.000 0.000 0.217 372 D C 1.454 177.967 176.300 0.355 0.000 1.050 372 D CA 0.347 54.454 54.000 0.178 0.000 0.856 372 D CB -0.297 40.557 40.800 0.091 0.000 0.922 372 D HN 0.223 nan 8.370 nan 0.000 0.518 373 E N -0.497 119.841 120.200 0.231 0.000 2.421 373 E HA 0.395 4.746 4.350 0.000 0.000 0.209 373 E C 0.826 177.310 176.600 -0.193 0.000 0.871 373 E CA 0.168 56.693 56.400 0.208 0.000 1.064 373 E CB 1.255 31.020 29.700 0.108 0.000 1.075 373 E HN 0.263 nan 8.360 nan 0.000 0.513 374 G N 1.214 109.673 108.800 -0.569 0.000 2.325 374 G HA2 0.195 4.155 3.960 0.000 0.000 0.295 374 G HA3 0.195 4.155 3.960 0.000 0.000 0.295 374 G C -0.963 173.478 174.900 -0.765 0.000 1.274 374 G CA -0.690 43.575 45.100 -1.393 0.000 0.857 374 G HN 0.133 nan 8.290 nan 0.000 0.499 375 I N -1.038 119.137 120.570 -0.658 0.000 3.112 375 I HA 0.446 4.617 4.170 0.000 0.000 0.284 375 I C -2.303 173.571 176.117 -0.405 0.000 1.227 375 I CA -1.367 59.669 61.300 -0.441 0.000 1.369 375 I CB 0.831 38.688 38.000 -0.239 0.000 1.376 375 I HN 0.104 nan 8.210 nan 0.000 0.608 376 P HA 0.296 nan 4.420 nan 0.000 0.256 376 P C -1.003 176.121 177.300 -0.293 0.000 1.688 376 P CA 0.165 62.864 63.100 -0.667 0.000 1.162 376 P CB 0.211 31.357 31.700 -0.923 0.000 1.870 377 A N 2.031 124.745 122.820 -0.176 0.000 2.556 377 A HA 0.697 5.017 4.320 0.000 0.000 0.294 377 A C -1.175 176.385 177.584 -0.039 0.000 1.091 377 A CA -0.610 51.360 52.037 -0.112 0.000 0.704 377 A CB 1.491 20.423 19.000 -0.112 0.000 1.300 377 A HN 0.093 nan 8.150 nan 0.000 0.406 378 V N 0.078 119.992 119.914 -0.000 0.000 2.448 378 V HA 0.571 4.691 4.120 0.000 0.000 0.295 378 V C -0.603 175.590 176.094 0.165 0.000 1.025 378 V CA -0.506 61.847 62.300 0.088 0.000 0.859 378 V CB 1.031 32.903 31.823 0.081 0.000 0.988 378 V HN 1.083 nan 8.190 nan 0.000 0.431 379 C N 8.125 127.574 119.300 0.249 0.000 2.442 379 C HA 0.859 5.319 4.460 0.000 0.000 0.335 379 C C -0.735 174.397 174.990 0.237 0.000 1.134 379 C CA -0.729 58.383 59.018 0.157 0.000 1.344 379 C CB -0.388 27.405 27.740 0.089 0.000 1.956 379 C HN 0.832 nan 8.230 nan 0.000 0.438 380 F N 4.274 124.147 119.950 -0.129 0.000 2.650 380 F HA 0.906 5.433 4.527 0.000 0.000 0.320 380 F C -0.770 174.849 175.800 -0.303 0.000 1.091 380 F CA -1.039 56.774 58.000 -0.311 0.000 0.962 380 F CB 1.136 39.673 39.000 -0.772 0.000 1.363 380 F HN 0.618 nan 8.300 nan 0.000 0.482 381 K N 0.868 121.164 120.400 -0.174 0.000 2.466 381 K HA 0.709 5.029 4.320 0.000 0.000 0.260 381 K C -1.850 174.780 176.600 0.050 0.000 1.011 381 K CA -0.997 55.191 56.287 -0.165 0.000 0.871 381 K CB 2.213 34.642 32.500 -0.118 0.000 1.404 381 K HN 0.832 nan 8.250 nan 0.000 0.450 382 L N 2.358 123.619 121.223 0.063 0.000 2.380 382 L HA 0.246 4.586 4.340 0.000 0.000 0.273 382 L C 0.225 177.124 176.870 0.049 0.000 1.138 382 L CA -0.574 54.348 54.840 0.137 0.000 0.832 382 L CB 0.753 42.852 42.059 0.068 0.000 1.124 382 L HN 0.599 nan 8.230 nan 0.000 0.454 383 K N 2.091 122.513 120.400 0.036 0.000 2.542 383 K HA -0.033 4.287 4.320 0.000 0.000 0.276 383 K C -0.396 176.199 176.600 -0.007 0.000 0.963 383 K CA -0.203 56.087 56.287 0.005 0.000 0.975 383 K CB 0.240 32.732 32.500 -0.013 0.000 0.901 383 K HN 0.481 nan 8.250 nan 0.000 0.506 384 D N 0.778 121.174 120.400 -0.006 0.000 2.458 384 D HA -0.005 4.635 4.640 0.000 0.000 0.243 384 D C 1.122 177.412 176.300 -0.016 0.000 1.146 384 D CA 1.127 55.121 54.000 -0.009 0.000 0.877 384 D CB 0.788 41.585 40.800 -0.005 0.000 1.176 384 D HN 0.790 nan 8.370 nan 0.000 0.461 385 G N 2.200 110.989 108.800 -0.018 0.000 2.187 385 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 385 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 385 G C 0.355 175.235 174.900 -0.033 0.000 1.000 385 G CA 0.770 45.856 45.100 -0.022 0.000 0.718 385 G HN 0.518 nan 8.290 nan 0.000 0.519 386 E N 0.117 120.292 120.200 -0.042 0.000 2.191 386 E HA 0.608 4.958 4.350 0.000 0.000 0.274 386 E C -0.953 175.595 176.600 -0.087 0.000 0.948 386 E CA -0.927 55.435 56.400 -0.063 0.000 0.802 386 E CB 1.254 30.913 29.700 -0.068 0.000 1.137 386 E HN 0.099 nan 8.360 nan 0.000 0.397 387 D N 3.668 124.003 120.400 -0.108 0.000 2.575 387 D HA 0.308 4.948 4.640 0.000 0.000 0.250 387 D C -1.981 174.207 176.300 -0.187 0.000 1.279 387 D CA -1.511 52.403 54.000 -0.144 0.000 0.925 387 D CB 1.584 42.326 40.800 -0.097 0.000 1.261 387 D HN 0.328 nan 8.370 nan 0.000 0.567 388 P HA 0.290 nan 4.420 nan 0.000 0.252 388 P C 0.729 177.861 177.300 -0.280 0.000 1.218 388 P CA 0.425 63.318 63.100 -0.345 0.000 0.807 388 P CB 1.002 32.357 31.700 -0.575 0.000 1.072 389 G N -0.644 107.983 108.800 -0.288 0.000 2.227 389 G HA2 -0.114 3.846 3.960 0.000 0.000 0.168 389 G HA3 -0.114 3.846 3.960 0.000 0.000 0.168 389 G C -0.113 174.811 174.900 0.041 0.000 1.006 389 G CA -0.054 45.002 45.100 -0.073 0.000 0.684 389 G HN 0.513 nan 8.290 nan 0.000 0.489 390 Y N -0.848 119.478 120.300 0.042 0.000 2.900 390 Y HA 0.847 5.397 4.550 0.000 0.000 0.318 390 Y C 0.008 175.951 175.900 0.071 0.000 1.457 390 Y CA -0.675 57.461 58.100 0.059 0.000 1.082 390 Y CB 0.507 39.007 38.460 0.066 0.000 1.419 390 Y HN 0.659 nan 8.280 nan 0.000 0.459 391 T N -1.732 113.044 114.554 0.370 0.000 2.916 391 T HA 0.450 4.800 4.350 0.000 0.000 0.292 391 T C 0.116 174.994 174.700 0.296 0.000 1.064 391 T CA -0.992 61.263 62.100 0.258 0.000 1.011 391 T CB 1.405 70.435 68.868 0.269 0.000 1.152 391 T HN 0.817 nan 8.240 nan 0.000 0.510 392 L N 0.155 121.424 121.223 0.077 0.000 2.456 392 L HA 0.020 4.360 4.340 0.000 0.000 0.224 392 L C 1.761 178.541 176.870 -0.151 0.000 1.148 392 L CA 0.923 55.715 54.840 -0.080 0.000 0.825 392 L CB -0.616 41.245 42.059 -0.329 0.000 0.937 392 L HN 0.709 nan 8.230 nan 0.000 0.450 393 Y N -0.051 120.265 120.300 0.027 0.000 2.286 393 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 393 Y C 2.434 178.347 175.900 0.022 0.000 1.124 393 Y CA 0.829 58.939 58.100 0.015 0.000 1.178 393 Y CB -0.275 38.200 38.460 0.025 0.000 1.010 393 Y HN 0.218 nan 8.280 nan 0.000 0.536 394 D N 0.051 120.575 120.400 0.206 0.000 2.087 394 D HA -0.185 4.455 4.640 0.000 0.000 0.192 394 D C 2.215 178.529 176.300 0.024 0.000 0.993 394 D CA 1.163 55.237 54.000 0.124 0.000 0.828 394 D CB -0.671 40.220 40.800 0.152 0.000 0.968 394 D HN 0.180 nan 8.370 nan 0.000 0.448 395 L N 1.293 122.483 121.223 -0.055 0.000 1.978 395 L HA -0.227 4.113 4.340 0.000 0.000 0.218 395 L C 2.503 179.302 176.870 -0.117 0.000 1.075 395 L CA 1.801 56.528 54.840 -0.189 0.000 0.767 395 L CB -1.269 40.634 42.059 -0.261 0.000 0.890 395 L HN -0.032 nan 8.230 nan 0.000 0.434 396 S N -1.184 114.480 115.700 -0.061 0.000 2.380 396 S HA -0.320 4.150 4.470 0.000 0.000 0.229 396 S C 2.081 176.693 174.600 0.020 0.000 1.043 396 S CA 1.959 60.148 58.200 -0.017 0.000 1.038 396 S CB -0.404 62.798 63.200 0.004 0.000 0.872 396 S HN 0.631 nan 8.310 nan 0.000 0.456 397 E N -0.152 120.069 120.200 0.035 0.000 2.047 397 E HA -0.125 4.225 4.350 0.000 0.000 0.191 397 E C 2.439 179.045 176.600 0.010 0.000 0.987 397 E CA 0.714 57.137 56.400 0.038 0.000 0.799 397 E CB -0.053 29.677 29.700 0.052 0.000 0.752 397 E HN 0.290 nan 8.360 nan 0.000 0.449 398 R N 0.420 120.909 120.500 -0.017 0.000 2.091 398 R HA -0.144 4.196 4.340 0.000 0.000 0.238 398 R C 2.470 178.756 176.300 -0.024 0.000 1.136 398 R CA 0.938 57.009 56.100 -0.049 0.000 0.959 398 R CB -0.899 29.356 30.300 -0.076 0.000 0.856 398 R HN 0.349 nan 8.270 nan 0.000 0.437 399 L N 0.281 121.501 121.223 -0.006 0.000 2.141 399 L HA -0.072 4.268 4.340 0.000 0.000 0.209 399 L C 2.661 179.644 176.870 0.190 0.000 1.094 399 L CA 0.775 55.676 54.840 0.101 0.000 0.763 399 L CB -0.394 41.702 42.059 0.061 0.000 0.908 399 L HN 0.043 nan 8.230 nan 0.000 0.437 400 R N 0.902 121.467 120.500 0.108 0.000 2.159 400 R HA -0.119 4.221 4.340 0.000 0.000 0.237 400 R C 2.055 178.383 176.300 0.046 0.000 1.131 400 R CA 1.249 57.403 56.100 0.090 0.000 0.982 400 R CB -0.689 29.645 30.300 0.057 0.000 0.868 400 R HN 0.390 nan 8.270 nan 0.000 0.453 401 L N 0.233 121.471 121.223 0.025 0.000 2.450 401 L HA -0.113 4.227 4.340 0.000 0.000 0.224 401 L C 1.772 178.636 176.870 -0.012 0.000 1.149 401 L CA 0.957 55.789 54.840 -0.013 0.000 0.816 401 L CB -0.130 41.898 42.059 -0.052 0.000 0.932 401 L HN -0.043 nan 8.230 nan 0.000 0.449 402 R N -0.540 119.978 120.500 0.030 0.000 2.432 402 R HA 0.224 4.564 4.340 0.000 0.000 0.260 402 R C 1.182 177.343 176.300 -0.232 0.000 0.935 402 R CA 0.701 56.787 56.100 -0.025 0.000 1.080 402 R CB 0.823 31.217 30.300 0.157 0.000 1.155 402 R HN 0.333 nan 8.270 nan 0.000 0.531 403 G N 0.458 109.169 108.800 -0.149 0.000 2.175 403 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 403 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 403 G C -0.232 174.558 174.900 -0.183 0.000 0.982 403 G CA -0.129 44.849 45.100 -0.205 0.000 0.641 403 G HN 0.291 nan 8.290 nan 0.000 0.527 404 W N 1.113 122.422 121.300 0.014 0.000 2.218 404 W HA 0.622 5.282 4.660 0.000 0.000 0.326 404 W C 0.854 177.366 176.519 -0.012 0.000 1.276 404 W CA -0.476 56.867 57.345 -0.003 0.000 1.210 404 W CB 0.626 30.085 29.460 -0.002 0.000 1.143 404 W HN 0.067 nan 8.180 nan 0.000 0.563 405 Q N 2.362 122.315 119.800 0.254 0.000 2.508 405 Q HA 0.330 4.670 4.340 0.000 0.000 0.247 405 Q C -1.095 174.964 176.000 0.097 0.000 1.047 405 Q CA -0.493 55.391 55.803 0.135 0.000 0.783 405 Q CB 1.485 30.275 28.738 0.086 0.000 1.172 405 Q HN 0.239 nan 8.270 nan 0.000 0.515 406 V N 4.743 124.706 119.914 0.082 0.000 2.304 406 V HA 0.302 4.422 4.120 0.000 0.000 0.278 406 V C -1.912 174.192 176.094 0.017 0.000 1.018 406 V CA -1.789 60.527 62.300 0.026 0.000 0.814 406 V CB 0.905 32.735 31.823 0.011 0.000 1.021 406 V HN 0.571 nan 8.190 nan 0.000 0.440 407 P HA 0.276 nan 4.420 nan 0.000 0.267 407 P C -0.634 176.618 177.300 -0.080 0.000 1.200 407 P CA 0.055 63.209 63.100 0.090 0.000 0.772 407 P CB 1.383 33.239 31.700 0.260 0.000 0.855 408 A N 3.526 126.291 122.820 -0.091 0.000 2.385 408 A HA 0.744 5.064 4.320 0.000 0.000 0.290 408 A C -0.808 176.633 177.584 -0.239 0.000 1.094 408 A CA -0.496 51.291 52.037 -0.416 0.000 0.729 408 A CB 0.480 19.176 19.000 -0.506 0.000 1.194 408 A HN 0.512 nan 8.150 nan 0.000 0.442 409 F N -0.269 119.578 119.950 -0.172 0.000 2.715 409 F HA 0.854 5.381 4.527 0.000 0.000 0.318 409 F C -0.008 175.783 175.800 -0.015 0.000 1.141 409 F CA -0.658 57.341 58.000 -0.002 0.000 0.950 409 F CB 0.983 40.026 39.000 0.071 0.000 1.374 409 F HN 0.446 nan 8.300 nan 0.000 0.477 410 T N 0.258 115.041 114.554 0.381 0.000 2.875 410 T HA 0.690 5.040 4.350 0.000 0.000 0.284 410 T C -0.138 174.729 174.700 0.278 0.000 0.995 410 T CA -0.731 61.505 62.100 0.226 0.000 1.060 410 T CB 1.094 70.064 68.868 0.170 0.000 0.967 410 T HN 0.755 nan 8.240 nan 0.000 0.476 411 L N 1.701 123.020 121.223 0.160 0.000 2.475 411 L HA 0.569 4.909 4.340 0.000 0.000 0.250 411 L C 1.443 178.306 176.870 -0.012 0.000 1.224 411 L CA -0.496 54.401 54.840 0.095 0.000 0.821 411 L CB 0.019 42.110 42.059 0.054 0.000 1.141 411 L HN 0.979 nan 8.230 nan 0.000 0.494 412 G N -1.736 106.994 108.800 -0.117 0.000 2.857 412 G HA2 0.548 4.508 3.960 0.000 0.000 0.217 412 G HA3 0.548 4.508 3.960 0.000 0.000 0.217 412 G C 0.270 175.120 174.900 -0.083 0.000 1.357 412 G CA -0.138 44.889 45.100 -0.121 0.000 1.033 412 G HN 0.969 nan 8.290 nan 0.000 0.571 413 G N -0.074 108.682 108.800 -0.072 0.000 2.629 413 G HA2 -0.316 3.644 3.960 0.000 0.000 0.313 413 G HA3 -0.316 3.644 3.960 0.000 0.000 0.313 413 G C 0.697 175.574 174.900 -0.038 0.000 1.217 413 G CA 0.842 45.912 45.100 -0.050 0.000 0.994 413 G HN 0.745 nan 8.290 nan 0.000 0.549 414 E N 1.447 121.623 120.200 -0.039 0.000 2.394 414 E HA 0.498 4.848 4.350 0.000 0.000 0.191 414 E C 1.168 177.751 176.600 -0.029 0.000 1.044 414 E CA 0.414 56.795 56.400 -0.031 0.000 0.939 414 E CB 0.428 30.108 29.700 -0.033 0.000 1.089 414 E HN 0.786 nan 8.360 nan 0.000 0.456 415 A N 0.676 123.479 122.820 -0.029 0.000 2.610 415 A HA 0.049 4.369 4.320 0.000 0.000 0.291 415 A C 1.659 179.239 177.584 -0.007 0.000 1.116 415 A CA -0.276 51.749 52.037 -0.020 0.000 0.963 415 A CB -0.323 18.663 19.000 -0.023 0.000 1.220 415 A HN 0.224 nan 8.150 nan 0.000 0.530 416 T N -1.234 113.317 114.554 -0.006 0.000 2.996 416 T HA -0.157 4.193 4.350 0.000 0.000 0.271 416 T C 0.947 175.661 174.700 0.023 0.000 1.126 416 T CA 1.471 63.576 62.100 0.008 0.000 1.103 416 T CB -0.414 68.455 68.868 0.002 0.000 0.870 416 T HN 0.573 nan 8.240 nan 0.000 0.528 417 D N 0.141 120.550 120.400 0.015 0.000 2.369 417 D HA 0.122 4.762 4.640 0.000 0.000 0.211 417 D C 0.450 176.761 176.300 0.018 0.000 1.077 417 D CA -0.410 53.603 54.000 0.022 0.000 0.842 417 D CB -0.083 40.725 40.800 0.012 0.000 0.947 417 D HN 0.442 nan 8.370 nan 0.000 0.509 418 I N 1.599 122.174 120.570 0.008 0.000 2.325 418 I HA 0.140 4.310 4.170 0.000 0.000 0.291 418 I C -0.366 175.733 176.117 -0.031 0.000 1.019 418 I CA -0.735 60.558 61.300 -0.013 0.000 1.302 418 I CB 2.053 40.043 38.000 -0.017 0.000 1.401 418 I HN -0.270 nan 8.210 nan 0.000 0.485 419 V N 7.874 127.743 119.914 -0.075 0.000 2.370 419 V HA 0.350 4.470 4.120 0.000 0.000 0.279 419 V C 0.099 176.004 176.094 -0.316 0.000 1.029 419 V CA -0.451 61.743 62.300 -0.178 0.000 0.870 419 V CB 1.845 33.559 31.823 -0.182 0.000 0.984 419 V HN 0.542 nan 8.190 nan 0.000 0.451 420 V N 3.697 123.330 119.914 -0.468 0.000 3.019 420 V HA 0.773 4.893 4.120 0.000 0.000 0.317 420 V C -0.552 175.027 176.094 -0.860 0.000 1.094 420 V CA -0.962 60.975 62.300 -0.605 0.000 1.000 420 V CB 2.107 33.642 31.823 -0.480 0.000 1.060 420 V HN 0.854 nan 8.190 nan 0.000 0.443 421 M N 3.058 122.103 119.600 -0.925 0.000 2.393 421 M HA 0.660 5.140 4.480 0.000 0.000 0.316 421 M C -0.844 175.096 176.300 -0.598 0.000 1.087 421 M CA -0.699 54.095 55.300 -0.844 0.000 0.937 421 M CB 1.773 33.742 32.600 -1.051 0.000 1.668 421 M HN 0.953 nan 8.290 nan 0.000 0.438 422 R N 5.866 126.172 120.500 -0.324 0.000 2.483 422 R HA 0.573 4.913 4.340 0.000 0.000 0.303 422 R C -2.002 174.265 176.300 -0.055 0.000 0.987 422 R CA -0.445 55.589 56.100 -0.109 0.000 0.881 422 R CB 1.129 31.449 30.300 0.034 0.000 1.177 422 R HN 0.832 nan 8.270 nan 0.000 0.451 423 I N 4.590 125.135 120.570 -0.042 0.000 2.321 423 I HA 0.313 4.483 4.170 0.000 0.000 0.291 423 I C -0.170 175.852 176.117 -0.160 0.000 0.998 423 I CA -0.943 60.298 61.300 -0.098 0.000 1.227 423 I CB 1.672 39.632 38.000 -0.066 0.000 1.368 423 I HN 0.446 nan 8.210 nan 0.000 0.466 424 M N 6.415 125.860 119.600 -0.259 0.000 2.157 424 M HA 0.319 4.799 4.480 0.000 0.000 0.354 424 M C -0.930 175.187 176.300 -0.305 0.000 1.170 424 M CA -0.187 54.917 55.300 -0.326 0.000 1.060 424 M CB 0.782 33.096 32.600 -0.476 0.000 1.615 424 M HN 0.612 nan 8.290 nan 0.000 0.460 425 C N 6.120 125.329 119.300 -0.152 0.000 2.185 425 C HA 0.494 4.954 4.460 0.000 0.000 0.357 425 C C 0.542 175.587 174.990 0.091 0.000 1.053 425 C CA -0.899 58.123 59.018 0.008 0.000 1.552 425 C CB -1.301 26.512 27.740 0.121 0.000 1.679 425 C HN 0.821 nan 8.230 nan 0.000 0.453 426 R N 0.837 121.377 120.500 0.066 0.000 2.574 426 R HA 0.418 4.758 4.340 0.000 0.000 0.266 426 R C 0.606 177.021 176.300 0.191 0.000 1.157 426 R CA -0.731 55.464 56.100 0.159 0.000 1.187 426 R CB 0.697 31.014 30.300 0.028 0.000 1.179 426 R HN 0.593 nan 8.270 nan 0.000 0.600 427 R N 0.134 120.747 120.500 0.189 0.000 2.522 427 R HA 0.069 4.409 4.340 0.000 0.000 0.284 427 R C 0.244 176.618 176.300 0.124 0.000 1.032 427 R CA 1.287 57.471 56.100 0.140 0.000 1.049 427 R CB 0.091 30.482 30.300 0.150 0.000 0.956 427 R HN 0.887 nan 8.270 nan 0.000 0.422 428 G N 3.406 112.225 108.800 0.031 0.000 2.148 428 G HA2 -0.245 3.715 3.960 0.000 0.000 0.203 428 G HA3 -0.245 3.715 3.960 0.000 0.000 0.203 428 G C -0.486 174.570 174.900 0.260 0.000 0.993 428 G CA 0.004 45.092 45.100 -0.020 0.000 0.661 428 G HN 0.582 nan 8.290 nan 0.000 0.518 429 F N 3.194 123.199 119.950 0.091 0.000 2.523 429 F HA 0.454 4.981 4.527 0.000 0.000 0.322 429 F C 0.684 176.549 175.800 0.108 0.000 1.361 429 F CA -1.547 56.546 58.000 0.156 0.000 1.151 429 F CB 0.140 39.163 39.000 0.039 0.000 1.391 429 F HN 0.298 nan 8.300 nan 0.000 0.566 430 E N 1.389 121.606 120.200 0.028 0.000 2.410 430 E HA -0.059 4.291 4.350 0.000 0.000 0.255 430 E C 1.236 177.717 176.600 -0.198 0.000 1.194 430 E CA -0.280 56.069 56.400 -0.086 0.000 0.955 430 E CB 0.601 30.259 29.700 -0.071 0.000 0.988 430 E HN 0.580 nan 8.360 nan 0.000 0.461 431 M N 1.105 120.601 119.600 -0.174 0.000 2.073 431 M HA -0.255 4.225 4.480 0.000 0.000 0.258 431 M C 1.668 177.872 176.300 -0.160 0.000 1.070 431 M CA 2.769 57.944 55.300 -0.208 0.000 1.103 431 M CB -0.780 31.689 32.600 -0.219 0.000 1.321 431 M HN 0.781 nan 8.290 nan 0.000 0.405 432 D N -1.010 119.334 120.400 -0.094 0.000 2.133 432 D HA -0.232 4.408 4.640 0.000 0.000 0.195 432 D C 1.793 178.141 176.300 0.079 0.000 0.997 432 D CA 1.415 55.399 54.000 -0.026 0.000 0.840 432 D CB -0.285 40.500 40.800 -0.026 0.000 0.947 432 D HN 0.424 nan 8.370 nan 0.000 0.452 433 F N 1.120 120.988 119.950 -0.137 0.000 2.113 433 F HA 0.072 4.599 4.527 0.000 0.000 0.297 433 F C 2.235 177.950 175.800 -0.143 0.000 1.103 433 F CA 1.252 59.214 58.000 -0.064 0.000 1.248 433 F CB -1.061 37.915 39.000 -0.041 0.000 0.999 433 F HN 0.051 nan 8.300 nan 0.000 0.475 434 A N -0.240 122.301 122.820 -0.466 0.000 1.972 434 A HA -0.218 4.102 4.320 0.000 0.000 0.219 434 A C 2.062 179.546 177.584 -0.167 0.000 1.169 434 A CA 1.704 53.342 52.037 -0.666 0.000 0.635 434 A CB -0.817 17.695 19.000 -0.813 0.000 0.810 434 A HN 0.410 nan 8.150 nan 0.000 0.446 435 E N 0.516 120.707 120.200 -0.015 0.000 2.110 435 E HA -0.150 4.200 4.350 0.000 0.000 0.193 435 E C 1.766 178.417 176.600 0.085 0.000 0.988 435 E CA 1.312 57.764 56.400 0.088 0.000 0.804 435 E CB -0.466 29.284 29.700 0.082 0.000 0.745 435 E HN 0.614 nan 8.360 nan 0.000 0.458 436 L N -0.053 121.263 121.223 0.154 0.000 2.046 436 L HA -0.157 4.183 4.340 0.000 0.000 0.208 436 L C 2.472 179.451 176.870 0.182 0.000 1.077 436 L CA 0.948 55.944 54.840 0.259 0.000 0.747 436 L CB -0.646 41.706 42.059 0.488 0.000 0.896 436 L HN 0.285 nan 8.230 nan 0.000 0.432 437 L N -0.053 121.118 121.223 -0.086 0.000 2.017 437 L HA -0.228 4.112 4.340 0.000 0.000 0.208 437 L C 2.318 179.054 176.870 -0.222 0.000 1.073 437 L CA 1.643 56.140 54.840 -0.572 0.000 0.745 437 L CB -0.684 40.864 42.059 -0.852 0.000 0.894 437 L HN 0.118 nan 8.230 nan 0.000 0.432 438 L N -0.574 120.574 121.223 -0.125 0.000 2.013 438 L HA -0.296 4.044 4.340 0.000 0.000 0.212 438 L C 2.580 179.473 176.870 0.039 0.000 1.073 438 L CA 2.074 56.871 54.840 -0.071 0.000 0.753 438 L CB -0.332 41.666 42.059 -0.100 0.000 0.890 438 L HN 0.463 nan 8.230 nan 0.000 0.432 439 E N -0.243 119.991 120.200 0.058 0.000 2.049 439 E HA -0.278 4.072 4.350 0.000 0.000 0.198 439 E C 1.722 178.385 176.600 0.103 0.000 1.007 439 E CA 1.785 58.238 56.400 0.088 0.000 0.809 439 E CB -0.051 29.713 29.700 0.107 0.000 0.749 439 E HN 0.553 nan 8.360 nan 0.000 0.450 440 D N -0.526 119.945 120.400 0.118 0.000 2.218 440 D HA -0.155 4.485 4.640 0.000 0.000 0.204 440 D C 1.628 177.962 176.300 0.057 0.000 0.976 440 D CA 0.762 54.833 54.000 0.119 0.000 0.853 440 D CB -0.182 40.753 40.800 0.225 0.000 0.939 440 D HN 0.228 nan 8.370 nan 0.000 0.481 441 Y N 1.982 122.244 120.300 -0.064 0.000 2.163 441 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 441 Y C 2.183 178.065 175.900 -0.029 0.000 1.136 441 Y CA 1.475 59.533 58.100 -0.071 0.000 1.147 441 Y CB 0.116 38.510 38.460 -0.109 0.000 0.987 441 Y HN -0.178 nan 8.280 nan 0.000 0.509 442 K N -0.262 120.262 120.400 0.205 0.000 2.032 442 K HA -0.189 4.131 4.320 0.000 0.000 0.209 442 K C 2.327 178.969 176.600 0.071 0.000 1.048 442 K CA 1.283 57.652 56.287 0.137 0.000 0.927 442 K CB -0.504 32.057 32.500 0.103 0.000 0.712 442 K HN 0.354 nan 8.250 nan 0.000 0.441 443 A N 1.398 124.256 122.820 0.063 0.000 1.940 443 A HA -0.182 4.138 4.320 0.000 0.000 0.219 443 A C 2.262 179.870 177.584 0.041 0.000 1.176 443 A CA 1.982 54.054 52.037 0.058 0.000 0.631 443 A CB -0.575 18.461 19.000 0.061 0.000 0.814 443 A HN 0.206 nan 8.150 nan 0.000 0.446 444 S N -0.041 115.642 115.700 -0.028 0.000 2.368 444 S HA -0.092 4.378 4.470 0.000 0.000 0.225 444 S C 1.840 176.397 174.600 -0.071 0.000 1.030 444 S CA 1.398 59.552 58.200 -0.076 0.000 0.999 444 S CB -0.477 62.587 63.200 -0.227 0.000 0.844 444 S HN 0.517 nan 8.310 nan 0.000 0.459 445 L N 1.424 122.571 121.223 -0.126 0.000 2.012 445 L HA -0.181 4.159 4.340 0.000 0.000 0.210 445 L C 2.645 179.521 176.870 0.010 0.000 1.073 445 L CA 1.507 56.281 54.840 -0.109 0.000 0.748 445 L CB -0.580 41.468 42.059 -0.018 0.000 0.891 445 L HN 0.320 nan 8.230 nan 0.000 0.431 446 K N -0.416 120.015 120.400 0.052 0.000 2.044 446 K HA -0.288 4.032 4.320 0.000 0.000 0.210 446 K C 2.298 178.956 176.600 0.096 0.000 1.049 446 K CA 1.969 58.298 56.287 0.069 0.000 0.927 446 K CB -0.344 32.202 32.500 0.077 0.000 0.713 446 K HN 0.152 nan 8.250 nan 0.000 0.443 447 Y N 1.424 121.740 120.300 0.026 0.000 2.145 447 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 447 Y C 1.839 177.809 175.900 0.116 0.000 1.145 447 Y CA 1.644 59.802 58.100 0.098 0.000 1.148 447 Y CB -0.218 38.293 38.460 0.085 0.000 0.981 447 Y HN 0.016 nan 8.280 nan 0.000 0.507 448 L N -0.780 120.532 121.223 0.148 0.000 2.187 448 L HA -0.243 4.097 4.340 0.000 0.000 0.213 448 L C 2.761 179.654 176.870 0.038 0.000 1.100 448 L CA 1.527 56.414 54.840 0.078 0.000 0.765 448 L CB -0.767 41.306 42.059 0.023 0.000 0.904 448 L HN 0.268 nan 8.230 nan 0.000 0.437 449 S N -0.030 115.681 115.700 0.018 0.000 2.345 449 S HA -0.168 4.302 4.470 0.000 0.000 0.219 449 S C 1.496 176.026 174.600 -0.118 0.000 1.031 449 S CA 1.381 59.580 58.200 -0.002 0.000 0.984 449 S CB -0.127 63.081 63.200 0.013 0.000 0.874 449 S HN 0.397 nan 8.310 nan 0.000 0.451 450 D N 0.659 120.918 120.400 -0.236 0.000 2.378 450 D HA 0.033 4.673 4.640 0.000 0.000 0.227 450 D C -0.070 175.722 176.300 -0.848 0.000 1.012 450 D CA 0.719 54.432 54.000 -0.478 0.000 0.905 450 D CB -0.164 40.324 40.800 -0.519 0.000 0.895 450 D HN 0.526 nan 8.370 nan 0.000 0.532 451 H N -0.120 118.796 119.070 -0.256 0.000 2.429 451 H HA 0.259 4.815 4.556 0.000 0.000 0.231 451 H C -2.058 173.198 175.328 -0.120 0.000 1.416 451 H CA -1.411 54.489 56.048 -0.247 0.000 1.443 451 H CB 0.482 29.953 29.762 -0.485 0.000 1.591 451 H HN 0.009 nan 8.280 nan 0.000 0.507 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.111 63.100 0.018 0.000 0.800 452 P CB 0.000 31.697 31.700 -0.004 0.000 0.726