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 2dkj_1_A DATA FIRST_RESID 6 DATA SEQUENCE KRDEALFELI ALEEKRQREG LELIASENFV SKQVREAVGS VLTNKYAEGY DATA SEQUENCE PGARYYGGCE VIDRVESLAI ERAKALFGAA WANVQPHSGS QANMAVYMAL DATA SEQUENCE MEPGDTLMGM DLAAGGHLTH GSRVNFSGKL YKVVSYGVRP DTELIDLEEV DATA SEQUENCE RRLALEHRPK VIVAGASAYP RFWDFKAFRE IADEVGAYLV VDMAHFAGLV DATA SEQUENCE AAGLHPNPLP YAHVVTSTTH KTLRGPRGGL ILSNDPELGK RIDKLIFPGI DATA SEQUENCE QGGPLEHVIA GKAVAFFEAL QPEFKEYSRL VVENAKRLAE ELARRGYRIV DATA SEQUENCE TGGTDNHLFL VDLRPKGLTG KEAEERLDAV GITVNKNAIP FDPKPPRVTS DATA SEQUENCE GIRIGTPAIT TRGFTPEEMP LVAELIDRAL LEGPSEALRE EVRRLALAHP DATA SEQUENCE MP 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.622 176.600 0.036 0.000 0.988 6 K CA 0.000 56.298 56.287 0.018 0.000 0.838 6 K CB 0.000 32.511 32.500 0.018 0.000 1.064 7 R N 1.386 121.909 120.500 0.039 0.000 2.490 7 R HA 0.223 4.558 4.340 -0.009 0.000 0.280 7 R C -0.536 175.848 176.300 0.139 0.000 1.077 7 R CA -0.253 55.895 56.100 0.081 0.000 1.065 7 R CB 0.807 31.122 30.300 0.025 0.000 1.003 7 R HN 0.783 nan 8.270 nan 0.000 0.470 8 D N 3.708 124.253 120.400 0.241 0.000 2.545 8 D HA -0.016 4.619 4.640 -0.009 0.000 0.227 8 D C 0.362 176.799 176.300 0.229 0.000 1.150 8 D CA 0.134 54.235 54.000 0.168 0.000 1.046 8 D CB 0.536 41.379 40.800 0.072 0.000 1.098 8 D HN 0.480 nan 8.370 nan 0.000 0.502 9 E N 1.649 121.949 120.200 0.165 0.000 2.153 9 E HA -0.173 4.172 4.350 -0.009 0.000 0.194 9 E C 1.762 178.420 176.600 0.097 0.000 0.988 9 E CA 0.820 57.313 56.400 0.155 0.000 0.811 9 E CB -0.093 29.660 29.700 0.088 0.000 0.746 9 E HN 0.586 nan 8.360 nan 0.000 0.466 10 A N 1.694 124.538 122.820 0.041 0.000 1.902 10 A HA -0.128 4.187 4.320 -0.009 0.000 0.217 10 A C 2.184 179.746 177.584 -0.036 0.000 1.181 10 A CA 0.986 53.025 52.037 0.004 0.000 0.623 10 A CB -0.513 18.480 19.000 -0.010 0.000 0.818 10 A HN 0.249 nan 8.150 nan 0.000 0.443 11 L N -1.271 119.889 121.223 -0.105 0.000 2.056 11 L HA -0.050 4.285 4.340 -0.009 0.000 0.207 11 L C 2.212 178.906 176.870 -0.292 0.000 1.078 11 L CA 1.983 56.675 54.840 -0.246 0.000 0.749 11 L CB -1.058 40.757 42.059 -0.406 0.000 0.901 11 L HN 0.443 nan 8.230 nan 0.000 0.433 12 F N 0.543 120.489 119.950 -0.007 0.000 2.365 12 F HA -0.143 4.381 4.527 -0.004 0.000 0.300 12 F C 2.653 178.451 175.800 -0.003 0.000 1.090 12 F CA 0.984 58.981 58.000 -0.006 0.000 1.408 12 F CB -0.149 38.846 39.000 -0.007 0.000 1.060 12 F HN 0.221 nan 8.300 nan 0.000 0.534 13 E N 1.028 121.300 120.200 0.120 0.000 2.106 13 E HA -0.171 4.173 4.350 -0.009 0.000 0.192 13 E C 2.173 178.798 176.600 0.043 0.000 0.984 13 E CA 1.052 57.497 56.400 0.075 0.000 0.806 13 E CB -0.203 29.526 29.700 0.048 0.000 0.750 13 E HN 0.423 nan 8.360 nan 0.000 0.458 14 L N 0.405 121.633 121.223 0.009 0.000 2.056 14 L HA -0.130 4.205 4.340 -0.009 0.000 0.207 14 L C 2.683 179.557 176.870 0.006 0.000 1.078 14 L CA 0.741 55.577 54.840 -0.007 0.000 0.749 14 L CB -0.333 41.703 42.059 -0.039 0.000 0.901 14 L HN 0.130 nan 8.230 nan 0.000 0.433 15 I N 0.016 120.592 120.570 0.010 0.000 2.286 15 I HA -0.282 3.882 4.170 -0.009 0.000 0.248 15 I C 2.795 178.953 176.117 0.067 0.000 1.115 15 I CA 1.129 62.455 61.300 0.043 0.000 1.392 15 I CB -0.426 37.627 38.000 0.090 0.000 1.065 15 I HN 0.211 nan 8.210 nan 0.000 0.418 16 A N 0.905 123.773 122.820 0.080 0.000 1.933 16 A HA -0.157 4.158 4.320 -0.009 0.000 0.218 16 A C 2.297 179.907 177.584 0.043 0.000 1.175 16 A CA 1.318 53.393 52.037 0.063 0.000 0.628 16 A CB -0.747 18.290 19.000 0.062 0.000 0.814 16 A HN 0.378 nan 8.150 nan 0.000 0.444 17 L N -0.928 120.317 121.223 0.037 0.000 2.083 17 L HA -0.183 4.151 4.340 -0.009 0.000 0.209 17 L C 2.667 179.556 176.870 0.031 0.000 1.083 17 L CA 1.710 56.568 54.840 0.029 0.000 0.752 17 L CB -0.366 41.706 42.059 0.022 0.000 0.899 17 L HN 0.490 nan 8.230 nan 0.000 0.433 18 E N 0.649 120.869 120.200 0.033 0.000 2.106 18 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 18 E C 1.920 178.550 176.600 0.051 0.000 0.984 18 E CA 1.326 57.750 56.400 0.040 0.000 0.806 18 E CB 0.038 29.759 29.700 0.035 0.000 0.750 18 E HN 0.416 nan 8.360 nan 0.000 0.458 19 E N 0.269 120.498 120.200 0.047 0.000 2.077 19 E HA -0.206 4.139 4.350 -0.009 0.000 0.193 19 E C 2.023 178.641 176.600 0.031 0.000 0.989 19 E CA 1.208 57.633 56.400 0.042 0.000 0.800 19 E CB -0.135 29.588 29.700 0.037 0.000 0.746 19 E HN 0.164 nan 8.360 nan 0.000 0.452 20 K N 1.227 121.645 120.400 0.030 0.000 2.057 20 K HA -0.169 4.145 4.320 -0.009 0.000 0.207 20 K C 2.304 178.923 176.600 0.031 0.000 1.049 20 K CA 1.028 57.330 56.287 0.024 0.000 0.931 20 K CB 0.024 32.538 32.500 0.024 0.000 0.714 20 K HN -0.081 nan 8.250 nan 0.000 0.440 21 R N 0.716 121.240 120.500 0.040 0.000 2.083 21 R HA -0.170 4.164 4.340 -0.009 0.000 0.237 21 R C 2.178 178.518 176.300 0.067 0.000 1.137 21 R CA 1.918 58.047 56.100 0.049 0.000 0.951 21 R CB -0.106 30.224 30.300 0.049 0.000 0.851 21 R HN 0.361 nan 8.270 nan 0.000 0.434 22 Q N -0.385 119.464 119.800 0.081 0.000 2.170 22 Q HA -0.139 4.195 4.340 -0.009 0.000 0.203 22 Q C 2.178 178.196 176.000 0.030 0.000 0.976 22 Q CA 1.392 57.266 55.803 0.119 0.000 0.858 22 Q CB 0.022 28.861 28.738 0.168 0.000 0.907 22 Q HN 0.357 nan 8.270 nan 0.000 0.433 23 R N 0.502 121.000 120.500 -0.003 0.000 2.115 23 R HA -0.070 4.264 4.340 -0.009 0.000 0.226 23 R C 1.047 177.357 176.300 0.017 0.000 1.100 23 R CA 0.899 56.982 56.100 -0.028 0.000 0.980 23 R CB 0.129 30.417 30.300 -0.021 0.000 0.875 23 R HN 0.317 nan 8.270 nan 0.000 0.445 24 E N 0.013 120.236 120.200 0.037 0.000 2.465 24 E HA 0.154 4.498 4.350 -0.009 0.000 0.195 24 E C 0.339 176.977 176.600 0.064 0.000 1.028 24 E CA -0.314 56.116 56.400 0.050 0.000 0.899 24 E CB 1.201 30.925 29.700 0.039 0.000 1.032 24 E HN 0.224 nan 8.360 nan 0.000 0.468 25 G N 0.525 109.372 108.800 0.078 0.000 2.733 25 G HA2 0.592 4.547 3.960 -0.009 0.000 0.288 25 G HA3 0.592 4.547 3.960 -0.009 0.000 0.288 25 G C -1.227 173.732 174.900 0.098 0.000 1.373 25 G CA -0.804 44.343 45.100 0.079 0.000 0.895 25 G HN 0.005 nan 8.290 nan 0.000 0.479 26 L N 0.952 122.213 121.223 0.065 0.000 2.276 26 L HA 0.383 4.717 4.340 -0.009 0.000 0.286 26 L C -0.333 176.557 176.870 0.035 0.000 1.024 26 L CA -0.734 54.125 54.840 0.032 0.000 0.826 26 L CB 1.676 43.700 42.059 -0.058 0.000 1.211 26 L HN 0.508 nan 8.230 nan 0.000 0.422 27 E N 3.978 124.237 120.200 0.098 0.000 2.052 27 E HA 0.210 4.554 4.350 -0.009 0.000 0.283 27 E C -0.056 176.544 176.600 -0.000 0.000 1.071 27 E CA 0.127 56.569 56.400 0.069 0.000 0.851 27 E CB 0.674 30.448 29.700 0.124 0.000 1.066 27 E HN 0.538 nan 8.360 nan 0.000 0.396 28 L N 5.108 126.308 121.223 -0.040 0.000 2.857 28 L HA 0.347 4.682 4.340 -0.009 0.000 0.249 28 L C 0.231 177.054 176.870 -0.078 0.000 1.172 28 L CA -0.342 54.452 54.840 -0.076 0.000 0.980 28 L CB 0.108 42.099 42.059 -0.113 0.000 1.299 28 L HN 0.547 nan 8.230 nan 0.000 0.535 29 I N 0.875 121.417 120.570 -0.047 0.000 2.517 29 I HA -0.010 4.155 4.170 -0.009 0.000 0.285 29 I C 1.627 177.749 176.117 0.008 0.000 1.106 29 I CA -0.052 61.232 61.300 -0.027 0.000 1.402 29 I CB 1.572 39.564 38.000 -0.013 0.000 1.399 29 I HN 0.153 nan 8.210 nan 0.000 0.535 30 A N 4.607 127.451 122.820 0.040 0.000 2.024 30 A HA -0.174 4.140 4.320 -0.009 0.000 0.220 30 A C 2.126 179.866 177.584 0.259 0.000 1.164 30 A CA 2.025 54.153 52.037 0.152 0.000 0.643 30 A CB -0.461 18.613 19.000 0.123 0.000 0.806 30 A HN 0.814 nan 8.150 nan 0.000 0.451 31 S N -0.739 115.071 115.700 0.182 0.000 2.575 31 S HA 0.138 4.603 4.470 -0.009 0.000 0.215 31 S C 0.322 174.906 174.600 -0.025 0.000 0.966 31 S CA -0.330 57.863 58.200 -0.011 0.000 0.911 31 S CB 0.063 63.281 63.200 0.031 0.000 0.780 31 S HN 0.492 nan 8.310 nan 0.000 0.514 32 E N 1.785 121.972 120.200 -0.022 0.000 2.250 32 E HA 0.544 4.889 4.350 -0.009 0.000 0.265 32 E C -0.409 176.099 176.600 -0.153 0.000 1.033 32 E CA -0.491 55.846 56.400 -0.104 0.000 0.888 32 E CB 0.837 30.440 29.700 -0.162 0.000 1.151 32 E HN 0.224 nan 8.360 nan 0.000 0.412 33 N N -0.120 118.407 118.700 -0.288 0.000 3.308 33 N HA 0.354 5.088 4.740 -0.009 0.000 0.276 33 N C -1.844 173.343 175.510 -0.538 0.000 1.533 33 N CA -0.509 52.366 53.050 -0.292 0.000 0.878 33 N CB 0.913 39.389 38.487 -0.018 0.000 1.566 33 N HN 0.246 nan 8.380 nan 0.000 0.546 34 F N 1.151 121.145 119.950 0.072 0.000 2.499 34 F HA 0.354 4.875 4.527 -0.010 0.000 0.333 34 F C 0.686 176.504 175.800 0.030 0.000 1.138 34 F CA -0.942 57.087 58.000 0.048 0.000 0.945 34 F CB 1.514 40.545 39.000 0.051 0.000 1.181 34 F HN 0.139 nan 8.300 nan 0.000 0.435 35 V N 0.611 120.629 119.914 0.173 0.000 3.003 35 V HA 0.551 4.665 4.120 -0.009 0.000 0.305 35 V C 0.400 176.551 176.094 0.095 0.000 1.078 35 V CA -0.773 61.588 62.300 0.102 0.000 1.083 35 V CB 1.105 32.961 31.823 0.056 0.000 1.039 35 V HN 0.807 nan 8.190 nan 0.000 0.481 36 S N 2.301 118.037 115.700 0.060 0.000 2.600 36 S HA 0.301 4.765 4.470 -0.009 0.000 0.265 36 S C 0.762 175.381 174.600 0.031 0.000 1.325 36 S CA -0.145 58.083 58.200 0.045 0.000 1.002 36 S CB 0.696 63.921 63.200 0.041 0.000 0.921 36 S HN 0.786 nan 8.310 nan 0.000 0.554 37 K N 0.823 121.236 120.400 0.022 0.000 2.097 37 K HA -0.187 4.127 4.320 -0.009 0.000 0.206 37 K C 2.496 179.095 176.600 -0.001 0.000 1.049 37 K CA 1.837 58.130 56.287 0.011 0.000 0.933 37 K CB -0.295 32.208 32.500 0.005 0.000 0.717 37 K HN 0.875 nan 8.250 nan 0.000 0.442 38 Q N 0.335 120.132 119.800 -0.005 0.000 2.172 38 Q HA -0.062 4.273 4.340 -0.009 0.000 0.200 38 Q C 1.904 177.884 176.000 -0.032 0.000 0.964 38 Q CA 1.051 56.839 55.803 -0.026 0.000 0.855 38 Q CB -0.270 28.444 28.738 -0.039 0.000 0.918 38 Q HN -0.012 nan 8.270 nan 0.000 0.444 39 V N 1.572 121.475 119.914 -0.020 0.000 2.358 39 V HA -0.215 3.900 4.120 -0.009 0.000 0.246 39 V C 2.441 178.519 176.094 -0.027 0.000 1.047 39 V CA 2.010 64.290 62.300 -0.034 0.000 1.035 39 V CB -0.527 31.283 31.823 -0.023 0.000 0.658 39 V HN 0.374 nan 8.190 nan 0.000 0.452 40 R N -0.265 120.230 120.500 -0.008 0.000 2.092 40 R HA -0.185 4.149 4.340 -0.009 0.000 0.231 40 R C 2.352 178.649 176.300 -0.005 0.000 1.119 40 R CA 1.584 57.684 56.100 -0.000 0.000 0.970 40 R CB -0.303 30.005 30.300 0.014 0.000 0.864 40 R HN 0.639 nan 8.270 nan 0.000 0.440 41 E N 0.864 121.055 120.200 -0.014 0.000 2.085 41 E HA -0.202 4.142 4.350 -0.009 0.000 0.194 41 E C 1.909 178.495 176.600 -0.023 0.000 0.994 41 E CA 1.280 57.668 56.400 -0.020 0.000 0.801 41 E CB -0.012 29.670 29.700 -0.030 0.000 0.743 41 E HN 0.348 nan 8.360 nan 0.000 0.453 42 A N 0.463 123.263 122.820 -0.033 0.000 1.898 42 A HA -0.115 4.200 4.320 -0.009 0.000 0.216 42 A C 2.396 179.978 177.584 -0.002 0.000 1.181 42 A CA 1.375 53.391 52.037 -0.035 0.000 0.620 42 A CB -0.610 18.352 19.000 -0.064 0.000 0.819 42 A HN 0.230 nan 8.150 nan 0.000 0.442 43 V N -0.199 119.715 119.914 -0.001 0.000 2.490 43 V HA -0.128 3.987 4.120 -0.009 0.000 0.250 43 V C 2.360 178.518 176.094 0.106 0.000 1.061 43 V CA 1.735 64.063 62.300 0.047 0.000 1.064 43 V CB -0.953 30.872 31.823 0.004 0.000 0.670 43 V HN 0.622 nan 8.190 nan 0.000 0.461 44 G N 0.155 108.979 108.800 0.039 0.000 3.314 44 G HA2 0.117 4.072 3.960 -0.009 0.000 0.238 44 G HA3 0.117 4.072 3.960 -0.009 0.000 0.238 44 G C 0.627 175.517 174.900 -0.016 0.000 1.184 44 G CA 0.599 45.708 45.100 0.014 0.000 0.806 44 G HN 0.593 nan 8.290 nan 0.000 0.536 45 S N -0.690 115.004 115.700 -0.009 0.000 2.655 45 S HA 0.242 4.706 4.470 -0.009 0.000 0.265 45 S C 1.584 176.141 174.600 -0.071 0.000 1.240 45 S CA 0.062 58.243 58.200 -0.032 0.000 0.986 45 S CB 1.479 64.668 63.200 -0.018 0.000 0.985 45 S HN 0.564 nan 8.310 nan 0.000 0.562 46 V N -0.843 119.031 119.914 -0.067 0.000 3.444 46 V HA 0.068 4.183 4.120 -0.009 0.000 0.271 46 V C 1.585 177.622 176.094 -0.096 0.000 1.188 46 V CA 0.767 63.015 62.300 -0.087 0.000 1.168 46 V CB -1.394 30.391 31.823 -0.064 0.000 0.810 46 V HN 0.678 nan 8.190 nan 0.000 0.500 47 L N 0.971 122.153 121.223 -0.068 0.000 2.353 47 L HA -0.067 4.268 4.340 -0.009 0.000 0.220 47 L C 2.731 179.554 176.870 -0.079 0.000 1.133 47 L CA 2.240 57.054 54.840 -0.044 0.000 0.798 47 L CB -1.345 40.720 42.059 0.010 0.000 0.922 47 L HN 0.529 nan 8.230 nan 0.000 0.445 48 T N -0.899 113.506 114.554 -0.248 0.000 2.929 48 T HA -0.134 4.211 4.350 -0.009 0.000 0.271 48 T C 1.712 176.245 174.700 -0.278 0.000 1.085 48 T CA 1.201 63.013 62.100 -0.480 0.000 1.125 48 T CB -0.247 68.057 68.868 -0.939 0.000 0.874 48 T HN 0.364 nan 8.240 nan 0.000 0.494 49 N N 0.829 119.411 118.700 -0.197 0.000 2.459 49 N HA 0.020 4.754 4.740 -0.009 0.000 0.181 49 N C 0.613 176.039 175.510 -0.140 0.000 1.046 49 N CA 0.516 53.477 53.050 -0.148 0.000 0.904 49 N CB -0.061 38.365 38.487 -0.101 0.000 0.964 49 N HN 0.344 nan 8.380 nan 0.000 0.444 50 K N 0.496 120.805 120.400 -0.151 0.000 2.227 50 K HA 0.131 4.445 4.320 -0.009 0.000 0.280 50 K C -1.248 175.192 176.600 -0.267 0.000 1.041 50 K CA -0.360 55.836 56.287 -0.152 0.000 0.905 50 K CB 0.139 32.578 32.500 -0.103 0.000 1.068 50 K HN -0.129 nan 8.250 nan 0.000 0.470 51 Y N 2.404 122.498 120.300 -0.344 0.000 2.365 51 Y HA 0.399 4.942 4.550 -0.011 0.000 0.340 51 Y C 0.276 175.836 175.900 -0.567 0.000 1.016 51 Y CA 0.032 57.782 58.100 -0.583 0.000 1.196 51 Y CB 1.476 39.300 38.460 -1.060 0.000 1.167 51 Y HN 0.707 nan 8.280 nan 0.000 0.509 52 A N 4.485 127.173 122.820 -0.219 0.000 2.992 52 A HA 0.274 4.589 4.320 -0.009 0.000 0.263 52 A C -0.179 177.351 177.584 -0.090 0.000 0.928 52 A CA -0.580 51.415 52.037 -0.070 0.000 1.061 52 A CB -0.311 18.632 19.000 -0.094 0.000 1.173 52 A HN 0.776 nan 8.150 nan 0.000 0.482 53 E N 0.248 120.442 120.200 -0.009 0.000 2.442 53 E HA 0.388 4.732 4.350 -0.009 0.000 0.262 53 E C 0.986 177.336 176.600 -0.417 0.000 1.004 53 E CA 1.321 57.396 56.400 -0.541 0.000 0.928 53 E CB 0.609 29.910 29.700 -0.665 0.000 0.937 53 E HN 1.005 nan 8.360 nan 0.000 0.446 54 G N 1.428 109.758 108.800 -0.785 0.000 2.416 54 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.203 54 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.203 54 G C -1.502 173.082 174.900 -0.527 0.000 1.227 54 G CA -0.727 44.288 45.100 -0.142 0.000 1.041 54 G HN 0.444 nan 8.290 nan 0.000 0.546 55 Y N -0.156 120.228 120.300 0.140 0.000 2.638 55 Y HA 0.610 5.155 4.550 -0.008 0.000 0.339 55 Y C -2.070 173.872 175.900 0.070 0.000 1.084 55 Y CA -1.820 56.335 58.100 0.092 0.000 1.068 55 Y CB 1.885 40.415 38.460 0.116 0.000 1.294 55 Y HN 0.433 nan 8.280 nan 0.000 0.480 56 P HA 0.039 nan 4.420 nan 0.000 0.260 56 P C 0.547 177.915 177.300 0.114 0.000 1.172 56 P CA 2.283 65.456 63.100 0.121 0.000 0.760 56 P CB 0.177 31.939 31.700 0.103 0.000 0.773 57 G N 2.963 111.811 108.800 0.079 0.000 2.184 57 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.264 57 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.264 57 G C 0.411 175.348 174.900 0.061 0.000 0.975 57 G CA 0.116 45.253 45.100 0.062 0.000 0.642 57 G HN 0.869 nan 8.290 nan 0.000 0.536 58 A N 0.081 122.954 122.820 0.089 0.000 3.410 58 A HA 0.685 5.000 4.320 -0.009 0.000 0.276 58 A C 0.482 178.114 177.584 0.079 0.000 0.995 58 A CA -0.335 51.745 52.037 0.073 0.000 0.934 58 A CB 0.530 19.610 19.000 0.134 0.000 1.191 58 A HN 0.232 nan 8.150 nan 0.000 0.511 59 R N -0.572 119.955 120.500 0.044 0.000 2.596 59 R HA 0.437 4.771 4.340 -0.009 0.000 0.267 59 R C -0.547 175.758 176.300 0.008 0.000 1.026 59 R CA -0.424 55.744 56.100 0.112 0.000 1.087 59 R CB 0.311 30.689 30.300 0.132 0.000 1.132 59 R HN 0.455 nan 8.270 nan 0.000 0.531 60 Y N -0.389 119.903 120.300 -0.013 0.000 2.524 60 Y HA 0.258 4.803 4.550 -0.008 0.000 0.266 60 Y C -0.456 175.136 175.900 -0.514 0.000 1.180 60 Y CA -0.135 57.829 58.100 -0.226 0.000 1.244 60 Y CB 0.163 38.446 38.460 -0.295 0.000 1.125 60 Y HN 0.381 nan 8.280 nan 0.000 0.524 61 Y N -1.453 118.904 120.300 0.095 0.000 2.562 61 Y HA 0.630 5.174 4.550 -0.009 0.000 0.345 61 Y C 0.689 176.608 175.900 0.031 0.000 1.045 61 Y CA -2.023 56.111 58.100 0.058 0.000 1.028 61 Y CB 0.943 39.446 38.460 0.071 0.000 1.297 61 Y HN -0.097 nan 8.280 nan 0.000 0.463 62 G N -0.363 108.546 108.800 0.181 0.000 2.580 62 G HA2 0.427 4.382 3.960 -0.009 0.000 0.278 62 G HA3 0.427 4.382 3.960 -0.009 0.000 0.278 62 G C 0.773 175.734 174.900 0.102 0.000 1.212 62 G CA -0.230 44.932 45.100 0.103 0.000 0.939 62 G HN 1.524 nan 8.290 nan 0.000 0.513 63 G N -2.273 106.564 108.800 0.061 0.000 2.148 63 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.254 63 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.254 63 G C 0.900 175.820 174.900 0.034 0.000 0.981 63 G CA 0.614 45.739 45.100 0.042 0.000 0.670 63 G HN 0.957 nan 8.290 nan 0.000 0.528 64 C N 1.703 121.030 119.300 0.044 0.000 2.625 64 C HA 0.229 4.684 4.460 -0.009 0.000 0.285 64 C C 2.437 177.440 174.990 0.021 0.000 1.279 64 C CA 0.364 59.401 59.018 0.031 0.000 1.698 64 C CB -0.703 27.066 27.740 0.048 0.000 1.821 64 C HN 0.752 nan 8.230 nan 0.000 0.600 65 E N 1.383 121.594 120.200 0.019 0.000 2.097 65 E HA -0.184 4.160 4.350 -0.009 0.000 0.196 65 E C 1.757 178.362 176.600 0.009 0.000 1.000 65 E CA 1.683 58.092 56.400 0.015 0.000 0.804 65 E CB -0.627 29.080 29.700 0.012 0.000 0.740 65 E HN 0.485 nan 8.360 nan 0.000 0.454 66 V N 0.897 120.812 119.914 0.002 0.000 2.407 66 V HA -0.157 3.957 4.120 -0.009 0.000 0.245 66 V C 2.520 178.610 176.094 -0.006 0.000 1.041 66 V CA 1.078 63.376 62.300 -0.004 0.000 1.040 66 V CB -0.431 31.386 31.823 -0.010 0.000 0.671 66 V HN 0.070 nan 8.190 nan 0.000 0.455 67 I N 0.877 121.442 120.570 -0.008 0.000 2.264 67 I HA -0.229 3.935 4.170 -0.009 0.000 0.248 67 I C 2.048 178.162 176.117 -0.005 0.000 1.111 67 I CA 1.550 62.841 61.300 -0.014 0.000 1.382 67 I CB -0.574 37.413 38.000 -0.023 0.000 1.060 67 I HN 0.290 nan 8.210 nan 0.000 0.418 68 D N -0.011 120.393 120.400 0.007 0.000 2.144 68 D HA -0.133 4.502 4.640 -0.009 0.000 0.199 68 D C 2.403 178.714 176.300 0.018 0.000 0.984 68 D CA 0.995 55.007 54.000 0.020 0.000 0.834 68 D CB -0.180 40.637 40.800 0.029 0.000 0.955 68 D HN 0.311 nan 8.370 nan 0.000 0.465 69 R N 0.163 120.670 120.500 0.011 0.000 2.092 69 R HA -0.035 4.300 4.340 -0.009 0.000 0.231 69 R C 2.318 178.622 176.300 0.006 0.000 1.119 69 R CA 0.553 56.659 56.100 0.010 0.000 0.970 69 R CB -0.269 30.034 30.300 0.004 0.000 0.864 69 R HN 0.096 nan 8.270 nan 0.000 0.440 70 V N 1.058 120.970 119.914 -0.002 0.000 2.307 70 V HA -0.232 3.882 4.120 -0.009 0.000 0.245 70 V C 2.282 178.375 176.094 -0.002 0.000 1.045 70 V CA 1.923 64.217 62.300 -0.010 0.000 1.024 70 V CB -0.433 31.376 31.823 -0.023 0.000 0.651 70 V HN 0.364 nan 8.190 nan 0.000 0.449 71 E N 0.061 120.262 120.200 0.001 0.000 2.072 71 E HA -0.186 4.158 4.350 -0.009 0.000 0.191 71 E C 2.333 178.951 176.600 0.030 0.000 0.985 71 E CA 1.456 57.862 56.400 0.011 0.000 0.801 71 E CB -0.074 29.633 29.700 0.012 0.000 0.750 71 E HN 0.558 nan 8.360 nan 0.000 0.452 72 S N 0.622 116.341 115.700 0.031 0.000 2.382 72 S HA -0.154 4.311 4.470 -0.009 0.000 0.228 72 S C 1.781 176.402 174.600 0.035 0.000 1.027 72 S CA 0.813 59.032 58.200 0.033 0.000 0.991 72 S CB -0.250 62.969 63.200 0.032 0.000 0.823 72 S HN 0.247 nan 8.310 nan 0.000 0.469 73 L N 1.873 123.118 121.223 0.036 0.000 2.046 73 L HA -0.007 4.327 4.340 -0.009 0.000 0.208 73 L C 2.353 179.278 176.870 0.091 0.000 1.077 73 L CA 1.842 56.712 54.840 0.050 0.000 0.747 73 L CB -1.021 41.059 42.059 0.035 0.000 0.896 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 A N -0.385 122.493 122.820 0.097 0.000 1.902 74 A HA -0.182 4.132 4.320 -0.009 0.000 0.217 74 A C 2.275 179.996 177.584 0.227 0.000 1.181 74 A CA 2.067 54.226 52.037 0.202 0.000 0.623 74 A CB -0.836 18.228 19.000 0.107 0.000 0.818 74 A HN 0.493 nan 8.150 nan 0.000 0.443 75 I N -0.384 120.237 120.570 0.085 0.000 2.142 75 I HA -0.221 3.944 4.170 -0.009 0.000 0.240 75 I C 2.489 178.587 176.117 -0.031 0.000 1.078 75 I CA 1.353 62.646 61.300 -0.010 0.000 1.343 75 I CB -0.370 37.599 38.000 -0.051 0.000 1.046 75 I HN 0.294 nan 8.210 nan 0.000 0.405 76 E N 0.826 121.028 120.200 0.003 0.000 2.110 76 E HA -0.189 4.156 4.350 -0.009 0.000 0.193 76 E C 2.294 178.887 176.600 -0.013 0.000 0.988 76 E CA 1.151 57.548 56.400 -0.004 0.000 0.804 76 E CB -0.268 29.441 29.700 0.015 0.000 0.745 76 E HN 0.488 nan 8.360 nan 0.000 0.458 77 R N 0.476 120.994 120.500 0.031 0.000 2.092 77 R HA -0.011 4.324 4.340 -0.009 0.000 0.231 77 R C 2.356 178.552 176.300 -0.173 0.000 1.119 77 R CA 1.099 57.210 56.100 0.018 0.000 0.970 77 R CB -0.286 30.128 30.300 0.191 0.000 0.864 77 R HN 0.104 nan 8.270 nan 0.000 0.440 78 A N 1.532 124.171 122.820 -0.301 0.000 1.902 78 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 78 A C 1.888 179.349 177.584 -0.205 0.000 1.181 78 A CA 1.429 53.120 52.037 -0.576 0.000 0.623 78 A CB -0.227 18.447 19.000 -0.544 0.000 0.818 78 A HN 0.190 nan 8.150 nan 0.000 0.443 79 K N -0.296 120.023 120.400 -0.135 0.000 2.097 79 K HA -0.005 4.310 4.320 -0.009 0.000 0.205 79 K C 2.249 178.815 176.600 -0.058 0.000 1.050 79 K CA 1.122 57.370 56.287 -0.065 0.000 0.938 79 K CB -0.284 32.186 32.500 -0.050 0.000 0.718 79 K HN 0.440 nan 8.250 nan 0.000 0.442 80 A N 1.035 123.804 122.820 -0.086 0.000 1.897 80 A HA -0.108 4.206 4.320 -0.009 0.000 0.215 80 A C 2.065 179.562 177.584 -0.146 0.000 1.181 80 A CA 0.963 52.948 52.037 -0.086 0.000 0.620 80 A CB -0.432 18.526 19.000 -0.070 0.000 0.821 80 A HN 0.218 nan 8.150 nan 0.000 0.443 81 L N -1.652 119.419 121.223 -0.253 0.000 2.056 81 L HA 0.030 4.365 4.340 -0.009 0.000 0.207 81 L C 1.649 178.189 176.870 -0.551 0.000 1.078 81 L CA 1.919 56.483 54.840 -0.459 0.000 0.749 81 L CB -0.503 41.132 42.059 -0.707 0.000 0.901 81 L HN 0.364 nan 8.230 nan 0.000 0.433 82 F N -0.259 119.593 119.950 -0.164 0.000 2.695 82 F HA 0.395 4.917 4.527 -0.009 0.000 0.303 82 F C 1.557 177.311 175.800 -0.077 0.000 1.091 82 F CA 0.239 58.170 58.000 -0.116 0.000 1.300 82 F CB -0.163 38.744 39.000 -0.154 0.000 1.071 82 F HN 0.140 nan 8.300 nan 0.000 0.578 83 G N 1.643 110.470 108.800 0.045 0.000 2.333 83 G HA2 -0.046 3.908 3.960 -0.009 0.000 0.296 83 G HA3 -0.046 3.908 3.960 -0.009 0.000 0.296 83 G C -0.053 174.871 174.900 0.041 0.000 1.059 83 G CA 0.066 45.184 45.100 0.029 0.000 1.050 83 G HN 0.647 nan 8.290 nan 0.000 0.508 84 A N -0.829 122.016 122.820 0.042 0.000 2.322 84 A HA 1.012 5.327 4.320 -0.009 0.000 0.327 84 A C 1.014 178.625 177.584 0.045 0.000 1.134 84 A CA 0.239 52.301 52.037 0.043 0.000 0.831 84 A CB 1.508 20.528 19.000 0.034 0.000 1.288 84 A HN 1.738 nan 8.150 nan 0.000 0.472 85 A N -0.653 122.216 122.820 0.082 0.000 2.197 85 A HA 0.464 4.779 4.320 -0.009 0.000 0.210 85 A C 0.045 177.739 177.584 0.182 0.000 1.180 85 A CA 0.461 52.557 52.037 0.098 0.000 0.846 85 A CB -0.092 18.957 19.000 0.083 0.000 0.884 85 A HN 1.277 nan 8.150 nan 0.000 0.487 86 W N -1.541 119.736 121.300 -0.038 0.000 3.296 86 W HA 0.580 5.235 4.660 -0.009 0.000 0.314 86 W C -1.299 175.189 176.519 -0.051 0.000 1.238 86 W CA -0.077 57.242 57.345 -0.044 0.000 1.193 86 W CB 1.082 30.511 29.460 -0.051 0.000 1.383 86 W HN 0.264 nan 8.180 nan 0.000 0.545 87 A N 4.111 126.258 122.820 -1.122 0.000 2.574 87 A HA 0.552 4.867 4.320 -0.009 0.000 0.297 87 A C -2.065 174.707 177.584 -1.352 0.000 1.062 87 A CA -0.787 50.556 52.037 -1.156 0.000 0.686 87 A CB 1.957 20.660 19.000 -0.495 0.000 1.285 87 A HN 0.624 nan 8.150 nan 0.000 0.403 88 N N 1.445 119.518 118.700 -1.045 0.000 2.442 88 N HA 0.367 5.102 4.740 -0.009 0.000 0.274 88 N C 0.033 175.410 175.510 -0.222 0.000 1.002 88 N CA 0.026 52.779 53.050 -0.495 0.000 0.910 88 N CB 2.025 40.355 38.487 -0.263 0.000 1.244 88 N HN 0.939 nan 8.380 nan 0.000 0.492 89 V N 1.294 121.152 119.914 -0.092 0.000 3.542 89 V HA 0.239 4.354 4.120 -0.009 0.000 0.296 89 V C 1.254 177.333 176.094 -0.025 0.000 1.364 89 V CA 0.314 62.602 62.300 -0.019 0.000 1.118 89 V CB -0.011 31.838 31.823 0.043 0.000 0.972 89 V HN 0.555 nan 8.190 nan 0.000 0.430 90 Q N 0.678 120.464 119.800 -0.022 0.000 2.398 90 Q HA 0.177 4.512 4.340 -0.009 0.000 0.204 90 Q C -1.623 174.297 176.000 -0.133 0.000 0.932 90 Q CA -0.494 55.270 55.803 -0.066 0.000 0.916 90 Q CB -0.703 27.999 28.738 -0.060 0.000 1.024 90 Q HN 0.564 nan 8.270 nan 0.000 0.504 91 P HA -0.104 nan 4.420 nan 0.000 0.264 91 P C -0.123 177.128 177.300 -0.082 0.000 1.193 91 P CA 0.550 63.569 63.100 -0.135 0.000 0.763 91 P CB 0.444 32.100 31.700 -0.073 0.000 0.810 92 H N 0.454 119.503 119.070 -0.035 0.000 2.521 92 H HA 0.022 4.574 4.556 -0.007 0.000 0.286 92 H C 0.990 176.299 175.328 -0.031 0.000 1.034 92 H CA 1.080 57.100 56.048 -0.047 0.000 1.278 92 H CB 0.055 29.791 29.762 -0.043 0.000 1.386 92 H HN 0.504 nan 8.280 nan 0.000 0.567 93 S N -2.772 112.986 115.700 0.097 0.000 2.636 93 S HA 0.403 4.867 4.470 -0.009 0.000 0.268 93 S C 1.287 175.912 174.600 0.042 0.000 1.159 93 S CA -0.388 57.865 58.200 0.088 0.000 0.815 93 S CB 1.103 64.358 63.200 0.092 0.000 1.130 93 S HN 0.088 nan 8.310 nan 0.000 0.471 94 G N 1.013 109.836 108.800 0.039 0.000 2.422 94 G HA2 -0.042 3.912 3.960 -0.009 0.000 0.218 94 G HA3 -0.042 3.912 3.960 -0.009 0.000 0.218 94 G C 1.243 176.118 174.900 -0.042 0.000 1.140 94 G CA 1.110 46.176 45.100 -0.058 0.000 0.775 94 G HN 0.742 nan 8.290 nan 0.000 0.545 95 S N 0.349 116.068 115.700 0.032 0.000 2.368 95 S HA -0.118 4.347 4.470 -0.009 0.000 0.225 95 S C 2.418 177.053 174.600 0.057 0.000 1.030 95 S CA 1.419 59.695 58.200 0.127 0.000 0.999 95 S CB -0.187 63.142 63.200 0.216 0.000 0.844 95 S HN 0.302 nan 8.310 nan 0.000 0.459 96 Q N 1.094 120.892 119.800 -0.003 0.000 2.167 96 Q HA 0.202 4.537 4.340 -0.009 0.000 0.202 96 Q C 2.261 178.206 176.000 -0.092 0.000 0.970 96 Q CA 1.239 56.998 55.803 -0.073 0.000 0.855 96 Q CB -0.698 28.009 28.738 -0.051 0.000 0.911 96 Q HN 0.541 nan 8.270 nan 0.000 0.438 97 A N 0.775 123.550 122.820 -0.075 0.000 1.877 97 A HA -0.215 4.100 4.320 -0.009 0.000 0.216 97 A C 1.836 179.337 177.584 -0.137 0.000 1.186 97 A CA 1.719 53.703 52.037 -0.088 0.000 0.620 97 A CB -0.565 18.380 19.000 -0.092 0.000 0.822 97 A HN 0.325 nan 8.150 nan 0.000 0.443 98 N N -0.662 117.936 118.700 -0.171 0.000 2.120 98 N HA -0.138 4.596 4.740 -0.009 0.000 0.188 98 N C 1.744 176.959 175.510 -0.492 0.000 1.024 98 N CA 1.631 54.450 53.050 -0.386 0.000 0.852 98 N CB -0.491 37.813 38.487 -0.306 0.000 1.003 98 N HN 0.649 nan 8.380 nan 0.000 0.424 99 M N 0.612 120.095 119.600 -0.195 0.000 2.080 99 M HA -0.143 4.332 4.480 -0.009 0.000 0.260 99 M C 1.884 178.119 176.300 -0.109 0.000 1.068 99 M CA 1.691 56.855 55.300 -0.226 0.000 1.109 99 M CB -0.038 32.209 32.600 -0.587 0.000 1.342 99 M HN 0.159 nan 8.290 nan 0.000 0.405 100 A N -0.449 122.304 122.820 -0.112 0.000 1.902 100 A HA -0.112 4.203 4.320 -0.009 0.000 0.217 100 A C 2.033 179.602 177.584 -0.026 0.000 1.181 100 A CA 1.859 53.869 52.037 -0.046 0.000 0.623 100 A CB -1.097 17.889 19.000 -0.023 0.000 0.818 100 A HN 0.434 nan 8.150 nan 0.000 0.443 101 V N -1.027 118.846 119.914 -0.069 0.000 2.295 101 V HA -0.252 3.862 4.120 -0.009 0.000 0.246 101 V C 2.449 178.568 176.094 0.042 0.000 1.049 101 V CA 1.826 64.094 62.300 -0.053 0.000 1.024 101 V CB -1.057 30.715 31.823 -0.085 0.000 0.648 101 V HN 0.629 nan 8.190 nan 0.000 0.447 102 Y N -0.392 119.906 120.300 -0.004 0.000 2.165 102 Y HA -0.169 4.375 4.550 -0.009 0.000 0.286 102 Y C 2.481 178.369 175.900 -0.021 0.000 1.155 102 Y CA 1.016 59.081 58.100 -0.058 0.000 1.164 102 Y CB -0.992 37.493 38.460 0.043 0.000 0.978 102 Y HN 0.232 nan 8.280 nan 0.000 0.513 103 M N -1.022 118.720 119.600 0.236 0.000 2.394 103 M HA -0.067 4.407 4.480 -0.009 0.000 0.264 103 M C 2.205 178.544 176.300 0.065 0.000 1.073 103 M CA 1.262 56.668 55.300 0.176 0.000 1.111 103 M CB -0.238 32.438 32.600 0.128 0.000 1.401 103 M HN 0.228 nan 8.290 nan 0.000 0.448 104 A N 0.012 122.836 122.820 0.006 0.000 2.021 104 A HA 0.090 4.404 4.320 -0.009 0.000 0.216 104 A C 1.891 179.400 177.584 -0.125 0.000 1.163 104 A CA 0.799 52.798 52.037 -0.062 0.000 0.676 104 A CB -0.257 18.684 19.000 -0.099 0.000 0.818 104 A HN 0.469 nan 8.150 nan 0.000 0.453 105 L N -1.728 119.404 121.223 -0.152 0.000 2.556 105 L HA 0.341 4.675 4.340 -0.009 0.000 0.226 105 L C 0.561 177.387 176.870 -0.073 0.000 1.089 105 L CA 0.098 54.781 54.840 -0.261 0.000 0.864 105 L CB -0.008 41.770 42.059 -0.467 0.000 1.067 105 L HN 0.296 nan 8.230 nan 0.000 0.477 106 M N -1.294 118.289 119.600 -0.028 0.000 2.667 106 M HA 0.447 4.921 4.480 -0.009 0.000 0.286 106 M C -1.050 175.339 176.300 0.149 0.000 1.270 106 M CA -0.648 54.665 55.300 0.022 0.000 0.826 106 M CB 2.844 35.350 32.600 -0.156 0.000 1.743 106 M HN -0.244 nan 8.290 nan 0.000 0.460 107 E N 0.938 121.256 120.200 0.196 0.000 2.277 107 E HA 0.530 4.875 4.350 -0.009 0.000 0.266 107 E C -2.539 174.233 176.600 0.287 0.000 0.901 107 E CA -1.881 54.642 56.400 0.204 0.000 0.782 107 E CB 1.556 31.324 29.700 0.113 0.000 1.228 107 E HN 0.219 nan 8.360 nan 0.000 0.424 108 P HA 0.035 nan 4.420 nan 0.000 0.264 108 P C 0.668 178.015 177.300 0.078 0.000 1.183 108 P CA 1.288 64.398 63.100 0.018 0.000 0.763 108 P CB 0.411 32.077 31.700 -0.057 0.000 0.807 109 G N 1.744 110.594 108.800 0.083 0.000 2.254 109 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.225 109 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.225 109 G C 0.122 175.106 174.900 0.139 0.000 1.003 109 G CA -0.275 44.879 45.100 0.089 0.000 0.622 109 G HN 0.497 nan 8.290 nan 0.000 0.507 110 D N 1.191 121.718 120.400 0.213 0.000 2.361 110 D HA 0.497 5.132 4.640 -0.009 0.000 0.239 110 D C 0.577 176.960 176.300 0.138 0.000 1.200 110 D CA 0.716 54.806 54.000 0.151 0.000 0.915 110 D CB 0.617 41.487 40.800 0.118 0.000 1.170 110 D HN 0.102 nan 8.370 nan 0.000 0.444 111 T N 1.189 115.782 114.554 0.065 0.000 2.767 111 T HA 0.410 4.755 4.350 -0.009 0.000 0.288 111 T C -0.208 174.472 174.700 -0.033 0.000 0.963 111 T CA -0.535 61.589 62.100 0.041 0.000 1.019 111 T CB 0.613 69.517 68.868 0.059 0.000 0.923 111 T HN 0.109 nan 8.240 nan 0.000 0.468 112 L N 4.271 125.454 121.223 -0.066 0.000 2.329 112 L HA 0.750 5.085 4.340 -0.009 0.000 0.279 112 L C -0.667 176.159 176.870 -0.073 0.000 1.014 112 L CA -0.705 54.038 54.840 -0.161 0.000 0.814 112 L CB 1.511 43.382 42.059 -0.314 0.000 1.257 112 L HN 0.716 nan 8.230 nan 0.000 0.424 113 M N 4.465 124.050 119.600 -0.025 0.000 2.243 113 M HA 0.787 5.262 4.480 -0.009 0.000 0.324 113 M C -0.555 175.812 176.300 0.113 0.000 1.031 113 M CA -0.173 55.168 55.300 0.069 0.000 0.949 113 M CB 1.403 34.092 32.600 0.148 0.000 1.615 113 M HN 0.787 nan 8.290 nan 0.000 0.430 114 G N 3.847 112.680 108.800 0.055 0.000 2.682 114 G HA2 0.469 4.424 3.960 -0.009 0.000 0.290 114 G HA3 0.469 4.424 3.960 -0.009 0.000 0.290 114 G C -1.831 172.770 174.900 -0.498 0.000 1.425 114 G CA -0.980 44.086 45.100 -0.058 0.000 0.807 114 G HN 0.770 nan 8.290 nan 0.000 0.482 115 M N 1.524 120.733 119.600 -0.652 0.000 2.219 115 M HA 0.190 4.665 4.480 -0.009 0.000 0.353 115 M C 0.070 176.196 176.300 -0.290 0.000 1.304 115 M CA -0.498 54.317 55.300 -0.809 0.000 1.115 115 M CB 0.576 32.993 32.600 -0.303 0.000 1.664 115 M HN 0.546 nan 8.290 nan 0.000 0.459 116 D N 3.551 123.790 120.400 -0.269 0.000 2.488 116 D HA -0.076 4.559 4.640 -0.009 0.000 0.238 116 D C 0.852 177.105 176.300 -0.078 0.000 1.138 116 D CA 0.013 53.932 54.000 -0.135 0.000 0.873 116 D CB 0.892 41.620 40.800 -0.119 0.000 1.183 116 D HN 0.737 nan 8.370 nan 0.000 0.458 117 L N 5.405 126.587 121.223 -0.067 0.000 2.043 117 L HA -0.201 4.134 4.340 -0.009 0.000 0.212 117 L C 2.244 179.084 176.870 -0.050 0.000 1.075 117 L CA 2.528 57.332 54.840 -0.060 0.000 0.752 117 L CB -0.779 41.231 42.059 -0.080 0.000 0.891 117 L HN 0.596 nan 8.230 nan 0.000 0.432 118 A N -0.967 121.813 122.820 -0.066 0.000 2.019 118 A HA -0.014 4.300 4.320 -0.009 0.000 0.219 118 A C 2.266 179.818 177.584 -0.053 0.000 1.164 118 A CA 1.491 53.487 52.037 -0.069 0.000 0.644 118 A CB -0.912 18.026 19.000 -0.103 0.000 0.805 118 A HN 0.554 nan 8.150 nan 0.000 0.449 119 A N -2.315 120.479 122.820 -0.043 0.000 2.218 119 A HA 0.443 4.757 4.320 -0.009 0.000 0.209 119 A C 1.595 179.227 177.584 0.081 0.000 1.168 119 A CA 1.255 53.295 52.037 0.005 0.000 0.804 119 A CB -0.408 18.588 19.000 -0.007 0.000 0.834 119 A HN 1.689 nan 8.150 nan 0.000 0.482 120 G N -2.237 106.604 108.800 0.069 0.000 2.227 120 G HA2 0.074 4.028 3.960 -0.009 0.000 0.168 120 G HA3 0.074 4.028 3.960 -0.009 0.000 0.168 120 G C 0.654 175.646 174.900 0.154 0.000 1.006 120 G CA 0.012 45.188 45.100 0.127 0.000 0.684 120 G HN 1.176 nan 8.290 nan 0.000 0.489 121 G N -0.488 108.381 108.800 0.115 0.000 2.606 121 G HA2 0.469 4.424 3.960 -0.009 0.000 0.252 121 G HA3 0.469 4.424 3.960 -0.009 0.000 0.252 121 G C -0.155 174.778 174.900 0.055 0.000 1.206 121 G CA 0.076 45.286 45.100 0.182 0.000 0.861 121 G HN 0.434 nan 8.290 nan 0.000 0.561 122 H N 0.395 119.320 119.070 -0.242 0.000 2.488 122 H HA 0.210 4.760 4.556 -0.010 0.000 0.347 122 H C 1.421 176.552 175.328 -0.328 0.000 1.174 122 H CA -0.664 55.137 56.048 -0.412 0.000 1.307 122 H CB 1.410 30.745 29.762 -0.713 0.000 1.517 122 H HN 0.281 nan 8.280 nan 0.000 0.554 123 L N 1.608 122.350 121.223 -0.802 0.000 2.081 123 L HA -0.209 4.126 4.340 -0.009 0.000 0.212 123 L C 2.337 179.110 176.870 -0.162 0.000 1.080 123 L CA 2.036 56.635 54.840 -0.401 0.000 0.754 123 L CB -0.430 41.380 42.059 -0.415 0.000 0.893 123 L HN 0.717 nan 8.230 nan 0.000 0.433 124 T N -5.217 109.381 114.554 0.074 0.000 3.215 124 T HA -0.066 4.278 4.350 -0.009 0.000 0.254 124 T C 1.096 175.952 174.700 0.261 0.000 1.149 124 T CA 0.249 62.384 62.100 0.060 0.000 1.042 124 T CB -0.381 68.602 68.868 0.192 0.000 0.966 124 T HN 0.272 nan 8.240 nan 0.000 0.534 125 H N 0.645 119.781 119.070 0.110 0.000 2.519 125 H HA 0.501 5.052 4.556 -0.009 0.000 0.289 125 H C 1.698 177.010 175.328 -0.025 0.000 1.040 125 H CA -0.589 55.506 56.048 0.078 0.000 1.165 125 H CB 0.122 29.918 29.762 0.057 0.000 1.462 125 H HN 0.599 nan 8.280 nan 0.000 0.555 126 G N -0.401 108.427 108.800 0.046 0.000 2.370 126 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.174 126 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.174 126 G C 0.330 175.202 174.900 -0.047 0.000 1.002 126 G CA 0.044 45.132 45.100 -0.019 0.000 0.730 126 G HN 0.387 nan 8.290 nan 0.000 0.497 127 S N 0.351 116.010 115.700 -0.069 0.000 2.552 127 S HA 0.468 4.933 4.470 -0.009 0.000 0.289 127 S C 2.031 176.593 174.600 -0.064 0.000 1.304 127 S CA 1.321 59.476 58.200 -0.075 0.000 1.063 127 S CB 0.915 64.056 63.200 -0.099 0.000 0.848 127 S HN 1.478 nan 8.310 nan 0.000 0.499 128 R N 2.976 123.447 120.500 -0.047 0.000 2.193 128 R HA -0.028 4.306 4.340 -0.009 0.000 0.229 128 R C 2.007 178.291 176.300 -0.027 0.000 1.110 128 R CA 1.971 58.051 56.100 -0.033 0.000 0.988 128 R CB -1.706 28.579 30.300 -0.026 0.000 0.871 128 R HN 1.181 nan 8.270 nan 0.000 0.458 129 V N -2.208 117.687 119.914 -0.032 0.000 3.649 129 V HA 0.200 4.315 4.120 -0.009 0.000 0.275 129 V C 0.536 176.624 176.094 -0.010 0.000 1.281 129 V CA -0.024 62.265 62.300 -0.018 0.000 1.143 129 V CB -0.736 31.075 31.823 -0.020 0.000 0.892 129 V HN 0.607 nan 8.190 nan 0.000 0.441 130 N N 0.469 119.146 118.700 -0.038 0.000 2.443 130 N HA 0.245 4.980 4.740 -0.009 0.000 0.293 130 N C 0.951 176.431 175.510 -0.050 0.000 1.159 130 N CA -0.141 52.877 53.050 -0.055 0.000 0.904 130 N CB 2.121 40.508 38.487 -0.167 0.000 1.214 130 N HN 0.193 nan 8.380 nan 0.000 0.513 131 F N 1.583 121.579 119.950 0.078 0.000 2.202 131 F HA -0.145 4.376 4.527 -0.009 0.000 0.301 131 F C 2.317 178.186 175.800 0.115 0.000 1.082 131 F CA 1.289 59.333 58.000 0.072 0.000 1.313 131 F CB -0.997 38.058 39.000 0.092 0.000 1.024 131 F HN 0.429 nan 8.300 nan 0.000 0.495 132 S N 0.474 115.816 115.700 -0.597 0.000 2.370 132 S HA -0.068 4.397 4.470 -0.009 0.000 0.226 132 S C 2.248 176.874 174.600 0.043 0.000 1.033 132 S CA 1.025 59.144 58.200 -0.135 0.000 1.011 132 S CB -1.607 61.461 63.200 -0.220 0.000 0.852 132 S HN 0.555 nan 8.310 nan 0.000 0.457 133 G N 1.076 109.848 108.800 -0.047 0.000 2.551 133 G HA2 0.095 4.050 3.960 -0.009 0.000 0.216 133 G HA3 0.095 4.050 3.960 -0.009 0.000 0.216 133 G C 1.488 176.377 174.900 -0.018 0.000 1.137 133 G CA 0.131 45.222 45.100 -0.016 0.000 0.798 133 G HN 0.546 nan 8.290 nan 0.000 0.536 134 K N -0.259 120.126 120.400 -0.025 0.000 2.116 134 K HA 0.232 4.547 4.320 -0.009 0.000 0.203 134 K C 2.162 178.707 176.600 -0.093 0.000 1.052 134 K CA 0.439 56.708 56.287 -0.030 0.000 0.952 134 K CB -0.067 32.438 32.500 0.009 0.000 0.729 134 K HN 0.232 nan 8.250 nan 0.000 0.446 135 L N -0.503 120.597 121.223 -0.206 0.000 2.354 135 L HA 0.081 4.415 4.340 -0.009 0.000 0.212 135 L C 0.219 176.703 176.870 -0.644 0.000 1.091 135 L CA 0.257 54.802 54.840 -0.491 0.000 0.828 135 L CB 0.150 41.742 42.059 -0.777 0.000 0.973 135 L HN 0.064 nan 8.230 nan 0.000 0.461 136 Y N -0.833 119.483 120.300 0.027 0.000 2.562 136 Y HA 0.391 4.936 4.550 -0.009 0.000 0.343 136 Y C 0.092 175.980 175.900 -0.020 0.000 1.025 136 Y CA -1.265 56.831 58.100 -0.006 0.000 1.082 136 Y CB 1.086 39.516 38.460 -0.050 0.000 1.264 136 Y HN -0.245 nan 8.280 nan 0.000 0.478 137 K N 1.239 121.728 120.400 0.148 0.000 2.237 137 K HA 0.531 4.845 4.320 -0.009 0.000 0.270 137 K C -1.115 175.516 176.600 0.053 0.000 1.015 137 K CA -0.447 55.884 56.287 0.074 0.000 0.949 137 K CB 1.137 33.678 32.500 0.068 0.000 0.976 137 K HN 0.332 nan 8.250 nan 0.000 0.472 138 V N 2.658 122.577 119.914 0.009 0.000 2.735 138 V HA 0.365 4.479 4.120 -0.009 0.000 0.310 138 V C -0.701 175.343 176.094 -0.084 0.000 1.061 138 V CA -0.937 61.346 62.300 -0.029 0.000 0.913 138 V CB 1.889 33.695 31.823 -0.027 0.000 1.005 138 V HN 0.590 nan 8.190 nan 0.000 0.428 139 V N 1.160 121.007 119.914 -0.112 0.000 2.531 139 V HA 0.839 4.954 4.120 -0.009 0.000 0.301 139 V C -0.329 175.712 176.094 -0.089 0.000 1.034 139 V CA -0.269 61.907 62.300 -0.208 0.000 0.865 139 V CB 1.595 33.193 31.823 -0.376 0.000 0.995 139 V HN 0.728 nan 8.190 nan 0.000 0.424 140 S N 4.001 119.653 115.700 -0.081 0.000 2.578 140 S HA 0.879 5.344 4.470 -0.009 0.000 0.301 140 S C -0.938 173.677 174.600 0.026 0.000 1.091 140 S CA -0.552 57.608 58.200 -0.067 0.000 1.032 140 S CB 1.570 64.707 63.200 -0.106 0.000 1.064 140 S HN 1.094 nan 8.310 nan 0.000 0.508 141 Y N -0.969 119.357 120.300 0.043 0.000 2.524 141 Y HA 0.955 5.499 4.550 -0.009 0.000 0.344 141 Y C 0.284 176.217 175.900 0.055 0.000 1.012 141 Y CA -0.948 57.185 58.100 0.055 0.000 1.068 141 Y CB 0.742 39.255 38.460 0.089 0.000 1.249 141 Y HN 0.733 nan 8.280 nan 0.000 0.468 142 G N 0.669 109.598 108.800 0.215 0.000 3.291 142 G HA2 0.609 4.563 3.960 -0.009 0.000 0.173 142 G HA3 0.609 4.563 3.960 -0.009 0.000 0.173 142 G C -1.051 173.959 174.900 0.184 0.000 1.099 142 G CA -0.327 44.841 45.100 0.114 0.000 0.794 142 G HN 1.213 nan 8.290 nan 0.000 0.651 143 V N -2.137 117.874 119.914 0.163 0.000 2.960 143 V HA 0.745 4.860 4.120 -0.009 0.000 0.315 143 V C -0.313 175.948 176.094 0.279 0.000 1.087 143 V CA -1.335 61.086 62.300 0.201 0.000 0.982 143 V CB 1.698 33.652 31.823 0.219 0.000 1.039 143 V HN 0.644 nan 8.190 nan 0.000 0.437 144 R N 3.063 123.683 120.500 0.201 0.000 2.543 144 R HA 0.293 4.628 4.340 -0.009 0.000 0.277 144 R C -1.521 174.856 176.300 0.129 0.000 1.074 144 R CA -1.043 55.151 56.100 0.157 0.000 1.076 144 R CB 0.991 31.327 30.300 0.061 0.000 0.993 144 R HN 0.663 nan 8.270 nan 0.000 0.459 145 P HA -0.182 nan 4.420 nan 0.000 0.218 145 P C 0.113 177.283 177.300 -0.216 0.000 1.149 145 P CA 1.423 64.219 63.100 -0.507 0.000 0.817 145 P CB 0.179 31.198 31.700 -1.135 0.000 0.785 146 D N -0.770 119.550 120.400 -0.134 0.000 2.333 146 D HA -0.043 4.591 4.640 -0.009 0.000 0.208 146 D C 1.361 177.638 176.300 -0.038 0.000 0.984 146 D CA 1.300 55.251 54.000 -0.082 0.000 0.873 146 D CB -0.461 40.295 40.800 -0.074 0.000 0.935 146 D HN 0.274 nan 8.370 nan 0.000 0.521 147 T N -2.936 111.612 114.554 -0.010 0.000 2.964 147 T HA 0.131 4.475 4.350 -0.009 0.000 0.249 147 T C 0.755 175.469 174.700 0.024 0.000 1.000 147 T CA 0.088 62.189 62.100 0.002 0.000 0.992 147 T CB 0.333 69.204 68.868 0.006 0.000 1.087 147 T HN 0.127 nan 8.240 nan 0.000 0.489 148 E N 0.746 120.986 120.200 0.067 0.000 3.286 148 E HA -0.130 4.215 4.350 -0.009 0.000 0.292 148 E C -0.564 176.110 176.600 0.123 0.000 0.928 148 E CA 0.425 56.887 56.400 0.103 0.000 0.982 148 E CB -1.829 27.906 29.700 0.058 0.000 1.500 148 E HN 0.603 nan 8.360 nan 0.000 0.441 149 L N 0.149 121.446 121.223 0.123 0.000 2.301 149 L HA 0.585 4.920 4.340 -0.009 0.000 0.264 149 L C 0.736 177.691 176.870 0.142 0.000 1.016 149 L CA -1.298 53.647 54.840 0.175 0.000 0.821 149 L CB 1.228 43.333 42.059 0.077 0.000 1.346 149 L HN -0.067 nan 8.230 nan 0.000 0.429 150 I N 0.872 121.494 120.570 0.086 0.000 2.813 150 I HA -0.044 4.120 4.170 -0.009 0.000 0.287 150 I C -0.129 175.981 176.117 -0.011 0.000 1.196 150 I CA 0.531 61.817 61.300 -0.024 0.000 1.421 150 I CB 0.314 38.195 38.000 -0.198 0.000 1.365 150 I HN 0.519 nan 8.210 nan 0.000 0.591 151 D N 6.064 126.456 120.400 -0.014 0.000 2.472 151 D HA 0.242 4.876 4.640 -0.009 0.000 0.234 151 D C 0.741 176.978 176.300 -0.105 0.000 1.088 151 D CA -0.331 53.649 54.000 -0.034 0.000 0.882 151 D CB 0.977 41.780 40.800 0.006 0.000 1.037 151 D HN 0.396 nan 8.370 nan 0.000 0.520 152 L N 2.813 123.950 121.223 -0.143 0.000 2.127 152 L HA -0.148 4.186 4.340 -0.009 0.000 0.211 152 L C 2.570 179.327 176.870 -0.189 0.000 1.089 152 L CA 1.724 56.423 54.840 -0.235 0.000 0.757 152 L CB -0.467 41.469 42.059 -0.205 0.000 0.899 152 L HN 0.511 nan 8.230 nan 0.000 0.434 153 E N 0.507 120.639 120.200 -0.113 0.000 2.106 153 E HA -0.276 4.068 4.350 -0.009 0.000 0.192 153 E C 1.980 178.538 176.600 -0.069 0.000 0.984 153 E CA 1.401 57.752 56.400 -0.081 0.000 0.806 153 E CB -0.460 29.210 29.700 -0.050 0.000 0.750 153 E HN 0.539 nan 8.360 nan 0.000 0.458 154 E N 0.052 120.218 120.200 -0.056 0.000 2.107 154 E HA -0.067 4.278 4.350 -0.009 0.000 0.191 154 E C 2.037 178.613 176.600 -0.041 0.000 0.982 154 E CA 1.161 57.549 56.400 -0.020 0.000 0.809 154 E CB -0.233 29.479 29.700 0.021 0.000 0.756 154 E HN 0.312 nan 8.360 nan 0.000 0.459 155 V N 0.992 120.824 119.914 -0.137 0.000 2.332 155 V HA -0.254 3.861 4.120 -0.009 0.000 0.248 155 V C 2.628 178.625 176.094 -0.161 0.000 1.055 155 V CA 2.231 64.394 62.300 -0.228 0.000 1.038 155 V CB -0.598 30.887 31.823 -0.564 0.000 0.651 155 V HN 0.298 nan 8.190 nan 0.000 0.450 156 R N 0.075 120.476 120.500 -0.165 0.000 2.073 156 R HA -0.186 4.148 4.340 -0.009 0.000 0.234 156 R C 2.548 178.821 176.300 -0.044 0.000 1.134 156 R CA 1.851 57.886 56.100 -0.108 0.000 0.952 156 R CB -0.322 29.915 30.300 -0.105 0.000 0.850 156 R HN 0.413 nan 8.270 nan 0.000 0.433 157 R N 0.499 120.983 120.500 -0.028 0.000 2.083 157 R HA -0.134 4.200 4.340 -0.009 0.000 0.237 157 R C 2.321 178.646 176.300 0.042 0.000 1.137 157 R CA 1.747 57.848 56.100 0.002 0.000 0.951 157 R CB -0.335 29.971 30.300 0.009 0.000 0.851 157 R HN 0.292 nan 8.270 nan 0.000 0.434 158 L N 0.128 121.398 121.223 0.078 0.000 2.046 158 L HA -0.140 4.194 4.340 -0.009 0.000 0.208 158 L C 2.735 179.721 176.870 0.194 0.000 1.077 158 L CA 1.305 56.260 54.840 0.192 0.000 0.747 158 L CB -0.537 41.626 42.059 0.173 0.000 0.896 158 L HN 0.329 nan 8.230 nan 0.000 0.432 159 A N 0.123 122.998 122.820 0.091 0.000 1.902 159 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 159 A C 2.244 179.862 177.584 0.056 0.000 1.181 159 A CA 1.417 53.498 52.037 0.075 0.000 0.623 159 A CB -0.689 18.325 19.000 0.022 0.000 0.818 159 A HN 0.352 nan 8.150 nan 0.000 0.443 160 L N -0.885 120.353 121.223 0.025 0.000 2.083 160 L HA -0.148 4.186 4.340 -0.009 0.000 0.209 160 L C 3.157 180.017 176.870 -0.016 0.000 1.083 160 L CA 1.605 56.446 54.840 0.001 0.000 0.752 160 L CB -0.693 41.359 42.059 -0.011 0.000 0.899 160 L HN 0.619 nan 8.230 nan 0.000 0.433 161 E N -0.898 119.282 120.200 -0.033 0.000 2.076 161 E HA -0.183 4.161 4.350 -0.009 0.000 0.190 161 E C 1.937 178.391 176.600 -0.243 0.000 0.979 161 E CA 1.200 57.509 56.400 -0.153 0.000 0.807 161 E CB -0.631 28.936 29.700 -0.221 0.000 0.761 161 E HN 0.601 nan 8.360 nan 0.000 0.454 162 H N -0.789 118.292 119.070 0.018 0.000 2.563 162 H HA 0.176 4.726 4.556 -0.009 0.000 0.264 162 H C 0.155 175.495 175.328 0.019 0.000 0.957 162 H CA 0.526 56.587 56.048 0.022 0.000 1.173 162 H CB 0.664 30.445 29.762 0.032 0.000 1.420 162 H HN 0.151 nan 8.280 nan 0.000 0.551 163 R N 0.834 121.395 120.500 0.102 0.000 3.127 163 R HA -0.105 4.229 4.340 -0.009 0.000 0.247 163 R C -2.605 173.736 176.300 0.068 0.000 0.896 163 R CA 0.024 56.161 56.100 0.061 0.000 0.624 163 R CB -2.226 28.093 30.300 0.031 0.000 1.154 163 R HN 0.455 nan 8.270 nan 0.000 0.474 164 P HA 0.070 nan 4.420 nan 0.000 0.272 164 P C 0.562 177.884 177.300 0.036 0.000 1.223 164 P CA -0.281 62.852 63.100 0.056 0.000 0.784 164 P CB 0.976 32.714 31.700 0.063 0.000 0.923 165 K N 1.489 121.902 120.400 0.022 0.000 2.243 165 K HA 0.106 4.420 4.320 -0.009 0.000 0.201 165 K C 0.101 176.748 176.600 0.079 0.000 1.051 165 K CA 1.068 57.377 56.287 0.037 0.000 0.970 165 K CB -0.065 32.455 32.500 0.033 0.000 0.755 165 K HN 0.314 nan 8.250 nan 0.000 0.465 166 V N 1.580 121.511 119.914 0.028 0.000 2.760 166 V HA 0.421 4.536 4.120 -0.009 0.000 0.309 166 V C -0.836 175.288 176.094 0.051 0.000 1.077 166 V CA -0.841 61.491 62.300 0.053 0.000 0.910 166 V CB 2.033 33.822 31.823 -0.057 0.000 1.008 166 V HN -0.007 nan 8.190 nan 0.000 0.424 167 I N 4.333 124.980 120.570 0.129 0.000 2.406 167 I HA 0.516 4.680 4.170 -0.009 0.000 0.290 167 I C -0.691 175.529 176.117 0.173 0.000 0.999 167 I CA -0.881 60.529 61.300 0.182 0.000 1.124 167 I CB 2.123 40.276 38.000 0.255 0.000 1.289 167 I HN 0.261 nan 8.210 nan 0.000 0.441 168 V N 5.520 125.516 119.914 0.136 0.000 2.427 168 V HA 0.684 4.798 4.120 -0.009 0.000 0.286 168 V C 0.305 176.364 176.094 -0.059 0.000 1.034 168 V CA -0.448 61.845 62.300 -0.011 0.000 0.893 168 V CB 1.468 33.191 31.823 -0.166 0.000 0.982 168 V HN 0.830 nan 8.190 nan 0.000 0.452 169 A N 3.519 126.158 122.820 -0.302 0.000 2.340 169 A HA 1.023 5.338 4.320 -0.009 0.000 0.331 169 A C 0.256 177.311 177.584 -0.881 0.000 1.140 169 A CA 0.010 51.604 52.037 -0.739 0.000 0.801 169 A CB 1.471 19.921 19.000 -0.917 0.000 1.234 169 A HN 2.019 nan 8.150 nan 0.000 0.469 170 G N -1.002 106.787 108.800 -1.685 0.000 2.484 170 G HA2 0.650 4.605 3.960 -0.009 0.000 0.685 170 G HA3 0.650 4.605 3.960 -0.009 0.000 0.685 170 G C -0.573 174.276 174.900 -0.084 0.000 1.294 170 G CA -0.079 44.497 45.100 -0.874 0.000 0.879 170 G HN 2.599 nan 8.290 nan 0.000 0.646 171 A N -0.663 122.396 122.820 0.399 0.000 2.536 171 A HA 0.922 5.237 4.320 -0.009 0.000 0.293 171 A C 0.689 178.498 177.584 0.375 0.000 1.119 171 A CA 0.786 53.129 52.037 0.511 0.000 0.654 171 A CB 0.667 20.046 19.000 0.632 0.000 1.291 171 A HN 1.798 nan 8.150 nan 0.000 0.439 172 S N -0.607 115.228 115.700 0.225 0.000 2.502 172 S HA 0.431 4.896 4.470 -0.009 0.000 0.215 172 S C 0.747 175.191 174.600 -0.262 0.000 1.009 172 S CA 0.799 58.983 58.200 -0.027 0.000 0.908 172 S CB 0.664 63.965 63.200 0.168 0.000 0.801 172 S HN 1.762 nan 8.310 nan 0.000 0.505 173 A N 0.860 123.687 122.820 0.011 0.000 3.234 173 A HA 0.522 4.837 4.320 -0.009 0.000 0.247 173 A C -0.986 176.689 177.584 0.153 0.000 0.938 173 A CA -0.290 51.748 52.037 0.002 0.000 1.039 173 A CB 0.090 19.088 19.000 -0.004 0.000 1.197 173 A HN 0.312 nan 8.150 nan 0.000 0.498 174 Y N 1.893 122.247 120.300 0.089 0.000 2.328 174 Y HA 0.518 5.063 4.550 -0.009 0.000 0.333 174 Y C -2.120 173.819 175.900 0.065 0.000 0.958 174 Y CA -2.223 55.935 58.100 0.097 0.000 1.167 174 Y CB 2.230 40.812 38.460 0.204 0.000 1.151 174 Y HN 0.281 nan 8.280 nan 0.000 0.470 175 P HA 0.063 nan 4.420 nan 0.000 0.249 175 P C -0.293 176.747 177.300 -0.434 0.000 1.241 175 P CA 0.682 63.590 63.100 -0.321 0.000 0.781 175 P CB 0.521 32.082 31.700 -0.231 0.000 1.088 176 R N -0.642 119.426 120.500 -0.720 0.000 2.912 176 R HA 0.455 4.790 4.340 -0.009 0.000 0.262 176 R C 0.375 176.541 176.300 -0.224 0.000 1.057 176 R CA -1.241 54.531 56.100 -0.547 0.000 0.981 176 R CB 0.331 30.282 30.300 -0.581 0.000 1.201 176 R HN 0.008 nan 8.270 nan 0.000 0.484 177 F N 0.028 119.845 119.950 -0.220 0.000 2.539 177 F HA 0.013 4.534 4.527 -0.009 0.000 0.340 177 F C 0.395 176.021 175.800 -0.289 0.000 1.185 177 F CA -0.134 57.698 58.000 -0.279 0.000 1.333 177 F CB 0.565 39.362 39.000 -0.338 0.000 1.152 177 F HN 0.195 nan 8.300 nan 0.000 0.602 178 W N 1.048 122.195 121.300 -0.254 0.000 2.551 178 W HA 0.210 4.865 4.660 -0.009 0.000 0.330 178 W C -0.397 175.713 176.519 -0.681 0.000 1.063 178 W CA -0.565 56.480 57.345 -0.500 0.000 1.222 178 W CB 0.725 29.622 29.460 -0.939 0.000 1.349 178 W HN 0.192 nan 8.180 nan 0.000 0.536 179 D N 2.883 123.204 120.400 -0.131 0.000 2.524 179 D HA 0.133 4.768 4.640 -0.009 0.000 0.222 179 D C 0.654 176.972 176.300 0.031 0.000 1.142 179 D CA -0.200 53.742 54.000 -0.097 0.000 0.973 179 D CB -0.198 40.599 40.800 -0.003 0.000 1.025 179 D HN 0.285 nan 8.370 nan 0.000 0.519 180 F N 1.459 121.437 119.950 0.048 0.000 2.171 180 F HA -0.117 4.404 4.527 -0.009 0.000 0.300 180 F C 2.511 178.197 175.800 -0.191 0.000 1.090 180 F CA 0.564 58.556 58.000 -0.014 0.000 1.293 180 F CB 0.095 39.068 39.000 -0.046 0.000 1.013 180 F HN 0.255 nan 8.300 nan 0.000 0.486 181 K N 0.965 121.101 120.400 -0.440 0.000 2.057 181 K HA -0.180 4.135 4.320 -0.009 0.000 0.207 181 K C 2.264 178.855 176.600 -0.015 0.000 1.049 181 K CA 1.248 57.286 56.287 -0.416 0.000 0.931 181 K CB -0.295 31.946 32.500 -0.431 0.000 0.714 181 K HN 0.198 nan 8.250 nan 0.000 0.440 182 A N 0.423 123.244 122.820 0.000 0.000 1.902 182 A HA -0.117 4.198 4.320 -0.009 0.000 0.217 182 A C 1.942 179.538 177.584 0.020 0.000 1.181 182 A CA 1.218 53.255 52.037 -0.001 0.000 0.623 182 A CB -0.790 18.182 19.000 -0.047 0.000 0.818 182 A HN 0.369 nan 8.150 nan 0.000 0.443 183 F N -0.225 119.747 119.950 0.038 0.000 2.171 183 F HA -0.142 4.380 4.527 -0.009 0.000 0.300 183 F C 2.452 178.308 175.800 0.093 0.000 1.090 183 F CA 1.873 59.918 58.000 0.076 0.000 1.293 183 F CB -0.114 38.982 39.000 0.161 0.000 1.013 183 F HN 0.181 nan 8.300 nan 0.000 0.486 184 R N 1.003 121.676 120.500 0.289 0.000 2.092 184 R HA -0.115 4.220 4.340 -0.009 0.000 0.231 184 R C 1.840 178.226 176.300 0.142 0.000 1.119 184 R CA 1.641 57.870 56.100 0.216 0.000 0.970 184 R CB -0.643 29.804 30.300 0.244 0.000 0.864 184 R HN 0.332 nan 8.270 nan 0.000 0.440 185 E N -0.186 120.077 120.200 0.105 0.000 2.077 185 E HA -0.159 4.186 4.350 -0.009 0.000 0.193 185 E C 2.010 178.628 176.600 0.029 0.000 0.989 185 E CA 1.579 58.014 56.400 0.058 0.000 0.800 185 E CB -0.182 29.537 29.700 0.031 0.000 0.746 185 E HN 0.362 nan 8.360 nan 0.000 0.452 186 I N 1.193 121.763 120.570 -0.000 0.000 2.202 186 I HA -0.256 3.908 4.170 -0.009 0.000 0.242 186 I C 2.604 178.732 176.117 0.019 0.000 1.091 186 I CA 0.899 62.179 61.300 -0.033 0.000 1.368 186 I CB -0.346 37.572 38.000 -0.136 0.000 1.058 186 I HN 0.076 nan 8.210 nan 0.000 0.410 187 A N 0.621 123.487 122.820 0.077 0.000 1.883 187 A HA -0.259 4.056 4.320 -0.009 0.000 0.217 187 A C 1.959 179.589 177.584 0.078 0.000 1.186 187 A CA 2.196 54.299 52.037 0.110 0.000 0.624 187 A CB -0.640 18.483 19.000 0.205 0.000 0.822 187 A HN 0.355 nan 8.150 nan 0.000 0.444 188 D N -0.827 119.624 120.400 0.086 0.000 2.144 188 D HA -0.146 4.488 4.640 -0.009 0.000 0.199 188 D C 1.865 178.177 176.300 0.021 0.000 0.984 188 D CA 1.422 55.457 54.000 0.057 0.000 0.834 188 D CB -0.351 40.487 40.800 0.064 0.000 0.955 188 D HN 0.764 nan 8.370 nan 0.000 0.465 189 E N 0.534 120.744 120.200 0.017 0.000 2.153 189 E HA -0.141 4.204 4.350 -0.009 0.000 0.194 189 E C 1.693 178.291 176.600 -0.004 0.000 0.988 189 E CA 1.048 57.449 56.400 0.002 0.000 0.811 189 E CB 0.288 29.986 29.700 -0.005 0.000 0.746 189 E HN 0.225 nan 8.360 nan 0.000 0.466 190 V N -3.426 116.487 119.914 -0.001 0.000 3.578 190 V HA 0.452 4.566 4.120 -0.009 0.000 0.290 190 V C 1.030 177.111 176.094 -0.021 0.000 1.376 190 V CA 0.324 62.621 62.300 -0.006 0.000 1.083 190 V CB 0.061 31.888 31.823 0.007 0.000 0.911 190 V HN 0.260 nan 8.190 nan 0.000 0.433 191 G N 0.301 109.080 108.800 -0.036 0.000 2.221 191 G HA2 -0.008 3.946 3.960 -0.009 0.000 0.265 191 G HA3 -0.008 3.946 3.960 -0.009 0.000 0.265 191 G C 0.231 175.046 174.900 -0.142 0.000 1.041 191 G CA 0.462 45.509 45.100 -0.088 0.000 0.807 191 G HN 1.643 nan 8.290 nan 0.000 0.502 192 A N -0.885 121.881 122.820 -0.090 0.000 2.281 192 A HA 0.853 5.168 4.320 -0.009 0.000 0.329 192 A C -0.227 177.283 177.584 -0.122 0.000 1.122 192 A CA -0.805 51.183 52.037 -0.081 0.000 0.850 192 A CB 0.942 19.961 19.000 0.032 0.000 1.207 192 A HN 0.548 nan 8.150 nan 0.000 0.495 193 Y N -0.218 120.039 120.300 -0.071 0.000 2.299 193 Y HA 0.423 4.968 4.550 -0.009 0.000 0.326 193 Y C 0.182 176.183 175.900 0.167 0.000 1.164 193 Y CA -0.042 57.985 58.100 -0.122 0.000 1.234 193 Y CB 1.336 39.696 38.460 -0.167 0.000 1.219 193 Y HN 0.547 nan 8.280 nan 0.000 0.497 194 L N 4.140 125.747 121.223 0.640 0.000 2.272 194 L HA 0.602 4.937 4.340 -0.009 0.000 0.289 194 L C -1.237 175.791 176.870 0.263 0.000 1.032 194 L CA -0.521 54.544 54.840 0.375 0.000 0.810 194 L CB 0.824 43.069 42.059 0.309 0.000 1.205 194 L HN 0.390 nan 8.230 nan 0.000 0.422 195 V N 6.056 126.061 119.914 0.152 0.000 2.417 195 V HA 0.495 4.610 4.120 -0.009 0.000 0.291 195 V C -0.386 175.682 176.094 -0.043 0.000 1.024 195 V CA -0.667 61.672 62.300 0.064 0.000 0.861 195 V CB 1.892 33.772 31.823 0.094 0.000 0.985 195 V HN 0.516 nan 8.190 nan 0.000 0.436 196 V N 3.781 123.623 119.914 -0.120 0.000 2.370 196 V HA 0.365 4.480 4.120 -0.009 0.000 0.283 196 V C -0.302 175.651 176.094 -0.235 0.000 1.023 196 V CA -0.488 61.676 62.300 -0.228 0.000 0.857 196 V CB 1.798 33.398 31.823 -0.372 0.000 0.985 196 V HN 0.888 nan 8.190 nan 0.000 0.443 197 D N 5.783 126.036 120.400 -0.245 0.000 2.456 197 D HA 0.262 4.896 4.640 -0.009 0.000 0.219 197 D C 0.728 176.810 176.300 -0.364 0.000 1.126 197 D CA -0.469 53.398 54.000 -0.221 0.000 0.890 197 D CB 1.251 42.019 40.800 -0.054 0.000 1.025 197 D HN 0.607 nan 8.370 nan 0.000 0.511 198 M N 1.874 121.159 119.600 -0.524 0.000 2.453 198 M HA 0.369 4.844 4.480 -0.009 0.000 0.239 198 M C 1.413 177.153 176.300 -0.933 0.000 1.151 198 M CA -0.364 54.301 55.300 -1.059 0.000 0.989 198 M CB 0.692 32.837 32.600 -0.759 0.000 1.548 198 M HN 0.139 nan 8.290 nan 0.000 0.479 199 A N 1.209 123.706 122.820 -0.538 0.000 1.909 199 A HA -0.278 4.037 4.320 -0.009 0.000 0.221 199 A C 1.853 179.211 177.584 -0.377 0.000 1.223 199 A CA 2.601 54.395 52.037 -0.405 0.000 0.658 199 A CB -1.371 17.440 19.000 -0.315 0.000 0.831 199 A HN 0.740 nan 8.150 nan 0.000 0.462 200 H N -1.302 117.583 119.070 -0.308 0.000 2.353 200 H HA -0.069 4.481 4.556 -0.009 0.000 0.300 200 H C 1.390 176.635 175.328 -0.139 0.000 1.090 200 H CA 2.321 58.329 56.048 -0.065 0.000 1.327 200 H CB -0.200 29.737 29.762 0.292 0.000 1.383 200 H HN 0.722 nan 8.280 nan 0.000 0.508 201 F N -2.686 117.302 119.950 0.064 0.000 2.647 201 F HA 0.543 5.065 4.527 -0.008 0.000 0.300 201 F C 1.844 177.620 175.800 -0.040 0.000 1.106 201 F CA 0.059 58.032 58.000 -0.046 0.000 1.313 201 F CB -0.346 38.618 39.000 -0.060 0.000 1.007 201 F HN 0.031 nan 8.300 nan 0.000 0.536 202 A N 1.524 124.259 122.820 -0.140 0.000 1.940 202 A HA -0.019 4.296 4.320 -0.009 0.000 0.219 202 A C 2.464 180.232 177.584 0.306 0.000 1.176 202 A CA 1.902 53.961 52.037 0.037 0.000 0.631 202 A CB -1.482 17.471 19.000 -0.078 0.000 0.814 202 A HN 0.544 nan 8.150 nan 0.000 0.446 203 G N -0.308 108.649 108.800 0.262 0.000 2.408 203 G HA2 -0.120 3.835 3.960 -0.009 0.000 0.217 203 G HA3 -0.120 3.835 3.960 -0.009 0.000 0.217 203 G C 1.513 176.656 174.900 0.405 0.000 1.150 203 G CA 0.977 46.341 45.100 0.439 0.000 0.776 203 G HN 0.455 nan 8.290 nan 0.000 0.542 204 L N 0.238 121.635 121.223 0.290 0.000 2.093 204 L HA -0.043 4.291 4.340 -0.009 0.000 0.208 204 L C 2.922 179.996 176.870 0.340 0.000 1.085 204 L CA 0.290 55.307 54.840 0.295 0.000 0.755 204 L CB -0.550 41.723 42.059 0.356 0.000 0.904 204 L HN 0.069 nan 8.230 nan 0.000 0.435 205 V N 0.423 120.566 119.914 0.381 0.000 2.295 205 V HA -0.270 3.845 4.120 -0.009 0.000 0.246 205 V C 2.817 179.076 176.094 0.276 0.000 1.049 205 V CA 1.826 64.356 62.300 0.382 0.000 1.024 205 V CB -0.807 31.279 31.823 0.438 0.000 0.648 205 V HN 0.472 nan 8.190 nan 0.000 0.447 206 A N -0.122 122.836 122.820 0.231 0.000 1.978 206 A HA -0.090 4.225 4.320 -0.009 0.000 0.220 206 A C 2.215 179.837 177.584 0.063 0.000 1.170 206 A CA 1.977 53.960 52.037 -0.090 0.000 0.636 206 A CB -0.559 18.274 19.000 -0.278 0.000 0.810 206 A HN 0.608 nan 8.150 nan 0.000 0.448 207 A N -1.910 121.041 122.820 0.219 0.000 2.251 207 A HA 0.422 4.736 4.320 -0.009 0.000 0.209 207 A C 1.738 179.402 177.584 0.134 0.000 1.187 207 A CA 1.127 53.285 52.037 0.201 0.000 0.823 207 A CB -0.884 18.228 19.000 0.187 0.000 0.846 207 A HN 1.892 nan 8.150 nan 0.000 0.486 208 G N -0.955 107.929 108.800 0.139 0.000 2.160 208 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.251 208 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.251 208 G C 0.436 175.409 174.900 0.122 0.000 1.008 208 G CA 0.507 45.677 45.100 0.116 0.000 0.724 208 G HN 0.559 nan 8.290 nan 0.000 0.514 209 L N -0.128 121.198 121.223 0.171 0.000 2.769 209 L HA 0.400 4.734 4.340 -0.009 0.000 0.240 209 L C 0.710 177.740 176.870 0.266 0.000 1.163 209 L CA -0.326 54.629 54.840 0.191 0.000 0.962 209 L CB 0.291 42.460 42.059 0.184 0.000 1.258 209 L HN 0.419 nan 8.230 nan 0.000 0.513 210 H N 0.147 119.272 119.070 0.092 0.000 2.974 210 H HA 0.347 4.898 4.556 -0.009 0.000 0.366 210 H C -2.792 172.484 175.328 -0.088 0.000 1.155 210 H CA -1.689 54.340 56.048 -0.032 0.000 1.186 210 H CB 2.810 32.714 29.762 0.237 0.000 1.799 210 H HN -0.247 nan 8.280 nan 0.000 0.541 211 P HA -0.070 nan 4.420 nan 0.000 0.263 211 P C -0.377 177.208 177.300 0.475 0.000 1.175 211 P CA 0.325 63.428 63.100 0.004 0.000 0.761 211 P CB 0.414 31.998 31.700 -0.194 0.000 0.794 212 N N 4.734 123.644 118.700 0.349 0.000 2.408 212 N HA 0.104 4.839 4.740 -0.009 0.000 0.257 212 N C -1.536 174.112 175.510 0.230 0.000 1.064 212 N CA -2.194 51.032 53.050 0.294 0.000 0.952 212 N CB 0.398 39.009 38.487 0.206 0.000 1.093 212 N HN 0.221 nan 8.380 nan 0.000 0.490 213 P HA -0.064 nan 4.420 nan 0.000 0.235 213 P C 1.524 178.723 177.300 -0.169 0.000 1.177 213 P CA 0.051 62.848 63.100 -0.505 0.000 0.785 213 P CB 0.532 31.532 31.700 -1.166 0.000 0.885 214 L N 0.761 121.934 121.223 -0.083 0.000 2.021 214 L HA -0.125 4.209 4.340 -0.009 0.000 0.215 214 L C -0.358 176.461 176.870 -0.086 0.000 1.074 214 L CA 2.838 57.639 54.840 -0.066 0.000 0.760 214 L CB -2.767 39.283 42.059 -0.015 0.000 0.889 214 L HN 0.078 nan 8.230 nan 0.000 0.433 215 P HA -0.130 nan 4.420 nan 0.000 0.221 215 P C 1.048 178.093 177.300 -0.424 0.000 1.150 215 P CA 1.334 64.247 63.100 -0.311 0.000 0.800 215 P CB 0.004 31.427 31.700 -0.461 0.000 0.787 216 Y N -1.001 119.271 120.300 -0.047 0.000 2.479 216 Y HA 0.351 4.895 4.550 -0.009 0.000 0.283 216 Y C 1.530 177.362 175.900 -0.113 0.000 1.109 216 Y CA -0.236 57.841 58.100 -0.038 0.000 1.239 216 Y CB -0.613 37.894 38.460 0.079 0.000 1.108 216 Y HN -0.206 nan 8.280 nan 0.000 0.548 217 A N 0.194 123.012 122.820 -0.005 0.000 2.322 217 A HA 0.187 4.502 4.320 -0.009 0.000 0.269 217 A C 0.585 178.108 177.584 -0.103 0.000 1.094 217 A CA -0.316 51.689 52.037 -0.053 0.000 0.807 217 A CB 0.198 19.143 19.000 -0.091 0.000 1.047 217 A HN 0.416 nan 8.150 nan 0.000 0.487 218 H N 0.051 119.164 119.070 0.071 0.000 2.436 218 H HA 0.149 4.700 4.556 -0.009 0.000 0.294 218 H C -0.153 175.183 175.328 0.013 0.000 1.048 218 H CA 1.624 57.719 56.048 0.078 0.000 1.353 218 H CB 0.301 30.188 29.762 0.209 0.000 1.414 218 H HN 0.316 nan 8.280 nan 0.000 0.536 219 V N 0.888 120.867 119.914 0.109 0.000 3.012 219 V HA 0.272 4.387 4.120 -0.009 0.000 0.307 219 V C -0.552 175.531 176.094 -0.017 0.000 1.166 219 V CA -0.853 61.468 62.300 0.036 0.000 0.974 219 V CB 3.072 34.898 31.823 0.005 0.000 1.040 219 V HN -0.189 nan 8.190 nan 0.000 0.428 220 V N 2.562 122.450 119.914 -0.043 0.000 2.540 220 V HA 0.727 4.842 4.120 -0.009 0.000 0.302 220 V C 0.179 176.185 176.094 -0.147 0.000 1.035 220 V CA -0.321 61.896 62.300 -0.139 0.000 0.873 220 V CB 2.182 33.880 31.823 -0.208 0.000 0.992 220 V HN 1.093 nan 8.190 nan 0.000 0.428 221 T N 1.063 115.509 114.554 -0.180 0.000 2.950 221 T HA 0.877 5.221 4.350 -0.009 0.000 0.288 221 T C -0.336 174.211 174.700 -0.255 0.000 1.035 221 T CA -0.750 61.242 62.100 -0.181 0.000 1.028 221 T CB 2.022 70.801 68.868 -0.149 0.000 1.109 221 T HN 0.774 nan 8.240 nan 0.000 0.514 222 S N -0.186 115.368 115.700 -0.243 0.000 2.615 222 S HA 0.647 5.111 4.470 -0.009 0.000 0.268 222 S C -0.869 173.595 174.600 -0.228 0.000 1.146 222 S CA -0.507 57.522 58.200 -0.284 0.000 0.818 222 S CB 1.074 64.058 63.200 -0.359 0.000 1.111 222 S HN 1.316 nan 8.310 nan 0.000 0.465 223 T N -0.052 114.333 114.554 -0.281 0.000 2.927 223 T HA 0.538 4.883 4.350 -0.009 0.000 0.281 223 T C 1.192 175.769 174.700 -0.204 0.000 0.998 223 T CA 0.114 62.032 62.100 -0.302 0.000 1.019 223 T CB 1.023 69.448 68.868 -0.739 0.000 1.061 223 T HN 0.804 nan 8.240 nan 0.000 0.518 224 T N -2.350 112.173 114.554 -0.051 0.000 3.044 224 T HA 0.160 4.505 4.350 -0.009 0.000 0.250 224 T C 0.690 175.426 174.700 0.060 0.000 1.081 224 T CA 0.125 62.256 62.100 0.052 0.000 1.040 224 T CB -0.777 68.129 68.868 0.063 0.000 0.962 224 T HN 0.947 nan 8.240 nan 0.000 0.506 225 H N -0.022 119.027 119.070 -0.035 0.000 2.580 225 H HA 0.806 5.357 4.556 -0.008 0.000 0.324 225 H C 0.510 175.803 175.328 -0.058 0.000 1.436 225 H CA -1.196 54.828 56.048 -0.039 0.000 1.464 225 H CB 0.814 30.541 29.762 -0.057 0.000 1.752 225 H HN 0.004 nan 8.280 nan 0.000 0.726 226 K N -2.221 118.161 120.400 -0.031 0.000 7.557 226 K HA -0.228 4.086 4.320 -0.009 0.000 0.233 226 K C 1.473 178.053 176.600 -0.033 0.000 1.616 226 K CA 0.921 57.128 56.287 -0.132 0.000 0.906 226 K CB -1.802 30.479 32.500 -0.365 0.000 0.608 226 K HN 0.866 nan 8.250 nan 0.000 0.434 227 T N 0.267 114.768 114.554 -0.089 0.000 2.881 227 T HA -0.103 4.242 4.350 -0.009 0.000 0.270 227 T C 1.693 176.562 174.700 0.282 0.000 1.068 227 T CA 1.655 63.780 62.100 0.042 0.000 1.131 227 T CB -0.066 68.735 68.868 -0.112 0.000 0.871 227 T HN 0.329 nan 8.240 nan 0.000 0.479 228 L N 1.065 122.416 121.223 0.215 0.000 2.376 228 L HA 0.329 4.664 4.340 -0.009 0.000 0.219 228 L C 1.651 178.686 176.870 0.276 0.000 1.133 228 L CA 0.995 56.012 54.840 0.294 0.000 0.816 228 L CB -1.068 41.111 42.059 0.200 0.000 0.933 228 L HN 0.414 nan 8.230 nan 0.000 0.449 229 R N -1.114 119.524 120.500 0.231 0.000 3.641 229 R HA -0.163 4.172 4.340 -0.009 0.000 0.286 229 R C 0.543 176.906 176.300 0.106 0.000 1.153 229 R CA 0.423 56.633 56.100 0.183 0.000 0.775 229 R CB -1.754 28.697 30.300 0.252 0.000 1.215 229 R HN 0.580 nan 8.270 nan 0.000 0.474 230 G N 0.074 108.923 108.800 0.082 0.000 2.671 230 G HA2 0.653 4.608 3.960 -0.009 0.000 0.275 230 G HA3 0.653 4.608 3.960 -0.009 0.000 0.275 230 G C -2.550 172.363 174.900 0.021 0.000 1.368 230 G CA -0.929 44.180 45.100 0.014 0.000 1.044 230 G HN 0.122 nan 8.290 nan 0.000 0.543 231 P HA 0.164 nan 4.420 nan 0.000 0.272 231 P C -0.536 176.750 177.300 -0.024 0.000 1.230 231 P CA -0.470 62.600 63.100 -0.051 0.000 0.788 231 P CB 1.047 32.688 31.700 -0.099 0.000 0.949 232 R N 0.639 121.058 120.500 -0.134 0.000 2.404 232 R HA 0.480 4.814 4.340 -0.009 0.000 0.315 232 R C 0.398 176.639 176.300 -0.099 0.000 1.032 232 R CA 0.696 56.600 56.100 -0.326 0.000 0.992 232 R CB -0.635 29.394 30.300 -0.451 0.000 0.959 232 R HN 0.849 nan 8.270 nan 0.000 0.428 233 G N 1.428 110.302 108.800 0.123 0.000 2.321 233 G HA2 0.405 4.360 3.960 -0.009 0.000 0.296 233 G HA3 0.405 4.360 3.960 -0.009 0.000 0.296 233 G C -1.257 173.712 174.900 0.114 0.000 1.287 233 G CA -0.418 44.732 45.100 0.083 0.000 0.846 233 G HN 0.761 nan 8.290 nan 0.000 0.508 234 G N -1.625 107.198 108.800 0.038 0.000 2.644 234 G HA2 0.861 4.815 3.960 -0.009 0.000 0.307 234 G HA3 0.861 4.815 3.960 -0.009 0.000 0.307 234 G C -1.668 173.217 174.900 -0.026 0.000 1.250 234 G CA -0.584 44.510 45.100 -0.009 0.000 0.996 234 G HN 1.547 nan 8.290 nan 0.000 0.489 235 L N -0.833 120.349 121.223 -0.067 0.000 2.556 235 L HA 0.727 5.062 4.340 -0.009 0.000 0.257 235 L C -1.505 175.281 176.870 -0.140 0.000 0.955 235 L CA -0.604 54.183 54.840 -0.088 0.000 0.850 235 L CB 2.055 44.073 42.059 -0.068 0.000 1.398 235 L HN 0.520 nan 8.230 nan 0.000 0.412 236 I N 4.605 125.075 120.570 -0.167 0.000 2.582 236 I HA 0.605 4.769 4.170 -0.009 0.000 0.292 236 I C -1.098 174.902 176.117 -0.196 0.000 1.066 236 I CA -0.595 60.642 61.300 -0.106 0.000 1.053 236 I CB 2.013 40.057 38.000 0.072 0.000 1.241 236 I HN 0.447 nan 8.210 nan 0.000 0.421 237 L N 3.831 125.039 121.223 -0.026 0.000 2.376 237 L HA 0.789 5.124 4.340 -0.009 0.000 0.258 237 L C -0.429 176.600 176.870 0.264 0.000 1.013 237 L CA -0.597 54.254 54.840 0.020 0.000 0.822 237 L CB 2.263 44.225 42.059 -0.162 0.000 1.388 237 L HN 0.662 nan 8.230 nan 0.000 0.413 238 S N -0.385 115.516 115.700 0.335 0.000 2.595 238 S HA 0.289 4.753 4.470 -0.009 0.000 0.270 238 S C -1.026 173.664 174.600 0.150 0.000 1.145 238 S CA -0.567 57.758 58.200 0.208 0.000 0.825 238 S CB 1.358 64.646 63.200 0.146 0.000 1.107 238 S HN 0.790 nan 8.310 nan 0.000 0.461 239 N N 1.298 120.033 118.700 0.058 0.000 2.230 239 N HA 0.189 4.923 4.740 -0.009 0.000 0.202 239 N C -0.647 174.874 175.510 0.018 0.000 1.119 239 N CA -0.089 52.981 53.050 0.034 0.000 0.851 239 N CB 0.267 38.748 38.487 -0.010 0.000 0.990 239 N HN 0.449 nan 8.380 nan 0.000 0.497 240 D N 0.603 121.002 120.400 -0.003 0.000 2.438 240 D HA 0.337 4.972 4.640 -0.009 0.000 0.257 240 D C -1.978 174.228 176.300 -0.156 0.000 1.148 240 D CA -2.065 51.903 54.000 -0.054 0.000 0.902 240 D CB 1.888 42.663 40.800 -0.042 0.000 1.062 240 D HN -0.089 nan 8.370 nan 0.000 0.518 241 P HA -0.095 nan 4.420 nan 0.000 0.219 241 P C 1.146 178.286 177.300 -0.267 0.000 1.146 241 P CA 0.726 63.732 63.100 -0.156 0.000 0.808 241 P CB 0.597 32.295 31.700 -0.003 0.000 0.779 242 E N -0.678 119.413 120.200 -0.183 0.000 2.072 242 E HA -0.133 4.212 4.350 -0.009 0.000 0.191 242 E C 1.882 178.335 176.600 -0.245 0.000 0.985 242 E CA 0.875 57.176 56.400 -0.166 0.000 0.801 242 E CB -1.015 28.630 29.700 -0.093 0.000 0.750 242 E HN 0.182 nan 8.360 nan 0.000 0.452 243 L N 0.795 121.851 121.223 -0.278 0.000 2.093 243 L HA -0.000 4.334 4.340 -0.009 0.000 0.208 243 L C 2.124 178.633 176.870 -0.601 0.000 1.085 243 L CA 2.043 56.686 54.840 -0.329 0.000 0.755 243 L CB -0.931 40.978 42.059 -0.250 0.000 0.904 243 L HN 0.124 nan 8.230 nan 0.000 0.435 244 G N -0.665 107.536 108.800 -0.999 0.000 2.440 244 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.218 244 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.218 244 G C 1.687 175.993 174.900 -0.990 0.000 1.154 244 G CA 0.885 44.732 45.100 -2.089 0.000 0.767 244 G HN 0.418 nan 8.290 nan 0.000 0.552 245 K N -0.162 119.917 120.400 -0.535 0.000 2.063 245 K HA -0.090 4.224 4.320 -0.009 0.000 0.208 245 K C 2.552 179.050 176.600 -0.170 0.000 1.048 245 K CA 1.168 57.319 56.287 -0.226 0.000 0.928 245 K CB -0.141 32.271 32.500 -0.147 0.000 0.713 245 K HN 0.235 nan 8.250 nan 0.000 0.442 246 R N 1.230 121.605 120.500 -0.208 0.000 2.075 246 R HA -0.059 4.276 4.340 -0.009 0.000 0.232 246 R C 2.167 178.400 176.300 -0.112 0.000 1.126 246 R CA 1.121 57.139 56.100 -0.137 0.000 0.963 246 R CB -0.143 30.070 30.300 -0.145 0.000 0.858 246 R HN 0.121 nan 8.270 nan 0.000 0.435 247 I N 1.139 121.602 120.570 -0.178 0.000 2.286 247 I HA -0.258 3.907 4.170 -0.009 0.000 0.248 247 I C 1.555 177.730 176.117 0.097 0.000 1.115 247 I CA 1.112 62.377 61.300 -0.059 0.000 1.392 247 I CB -0.353 37.588 38.000 -0.097 0.000 1.065 247 I HN 0.198 nan 8.210 nan 0.000 0.418 248 D N 1.314 121.783 120.400 0.115 0.000 2.149 248 D HA -0.175 4.459 4.640 -0.009 0.000 0.198 248 D C 2.139 178.571 176.300 0.220 0.000 0.990 248 D CA 1.282 55.360 54.000 0.131 0.000 0.839 248 D CB -0.137 40.526 40.800 -0.229 0.000 0.948 248 D HN 0.350 nan 8.370 nan 0.000 0.460 249 K N 0.014 120.482 120.400 0.114 0.000 2.211 249 K HA -0.036 4.278 4.320 -0.009 0.000 0.203 249 K C 1.929 178.564 176.600 0.059 0.000 1.050 249 K CA 0.260 56.611 56.287 0.107 0.000 0.945 249 K CB 0.195 32.719 32.500 0.040 0.000 0.732 249 K HN 0.092 nan 8.250 nan 0.000 0.451 250 L N 0.892 122.146 121.223 0.051 0.000 2.179 250 L HA -0.071 4.264 4.340 -0.009 0.000 0.208 250 L C 2.162 179.057 176.870 0.042 0.000 1.096 250 L CA 1.133 55.986 54.840 0.022 0.000 0.779 250 L CB -0.584 41.480 42.059 0.009 0.000 0.922 250 L HN 0.187 nan 8.230 nan 0.000 0.443 251 I N -1.372 119.270 120.570 0.119 0.000 2.202 251 I HA -0.174 3.991 4.170 -0.009 0.000 0.242 251 I C 0.630 176.850 176.117 0.173 0.000 1.091 251 I CA 1.006 62.383 61.300 0.129 0.000 1.368 251 I CB -0.180 37.941 38.000 0.202 0.000 1.058 251 I HN 0.039 nan 8.210 nan 0.000 0.410 252 F N 2.322 122.337 119.950 0.107 0.000 2.588 252 F HA 0.402 4.923 4.527 -0.010 0.000 0.318 252 F C -2.204 173.655 175.800 0.097 0.000 1.155 252 F CA -1.836 56.187 58.000 0.038 0.000 0.967 252 F CB 1.916 40.877 39.000 -0.065 0.000 1.236 252 F HN -0.250 nan 8.300 nan 0.000 0.455 253 P HA 0.147 nan 4.420 nan 0.000 0.255 253 P C 1.010 178.031 177.300 -0.465 0.000 1.301 253 P CA 0.653 62.998 63.100 -1.257 0.000 0.817 253 P CB 0.280 31.316 31.700 -1.106 0.000 1.259 254 G N 2.343 111.003 108.800 -0.233 0.000 2.511 254 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.216 254 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.216 254 G C 1.365 176.216 174.900 -0.083 0.000 1.218 254 G CA 1.172 46.203 45.100 -0.117 0.000 0.788 254 G HN 0.460 nan 8.290 nan 0.000 0.560 255 I N -3.740 116.799 120.570 -0.051 0.000 4.526 255 I HA 0.441 4.606 4.170 -0.009 0.000 0.330 255 I C 0.418 176.534 176.117 -0.002 0.000 1.323 255 I CA -0.250 61.026 61.300 -0.040 0.000 1.218 255 I CB 0.530 38.489 38.000 -0.068 0.000 1.233 255 I HN 0.048 nan 8.210 nan 0.000 0.430 256 Q N 0.962 120.785 119.800 0.039 0.000 2.495 256 Q HA 0.661 4.995 4.340 -0.009 0.000 0.283 256 Q C -0.055 176.102 176.000 0.262 0.000 1.097 256 Q CA -0.422 55.441 55.803 0.099 0.000 0.836 256 Q CB 2.584 31.281 28.738 -0.068 0.000 1.426 256 Q HN 0.263 nan 8.270 nan 0.000 0.459 257 G N -0.425 108.542 108.800 0.278 0.000 3.306 257 G HA2 0.449 4.404 3.960 -0.009 0.000 0.202 257 G HA3 0.449 4.404 3.960 -0.009 0.000 0.202 257 G C -0.259 174.746 174.900 0.175 0.000 1.673 257 G CA -0.100 45.205 45.100 0.342 0.000 0.776 257 G HN 0.584 nan 8.290 nan 0.000 0.740 258 G N 2.046 110.967 108.800 0.201 0.000 2.365 258 G HA2 0.503 4.457 3.960 -0.009 0.000 0.249 258 G HA3 0.503 4.457 3.960 -0.009 0.000 0.249 258 G C -2.097 172.769 174.900 -0.057 0.000 1.288 258 G CA -0.398 44.680 45.100 -0.037 0.000 0.887 258 G HN 0.370 nan 8.290 nan 0.000 0.524 259 P HA 0.188 nan 4.420 nan 0.000 0.276 259 P C -0.157 177.117 177.300 -0.045 0.000 1.244 259 P CA -0.484 62.590 63.100 -0.043 0.000 0.801 259 P CB 1.450 33.066 31.700 -0.141 0.000 1.006 260 L N 2.508 123.726 121.223 -0.009 0.000 2.375 260 L HA 0.134 4.469 4.340 -0.009 0.000 0.276 260 L C 1.614 178.366 176.870 -0.197 0.000 1.162 260 L CA -0.235 54.524 54.840 -0.135 0.000 0.991 260 L CB -0.109 41.770 42.059 -0.300 0.000 1.315 260 L HN 0.297 nan 8.230 nan 0.000 0.431 261 E N 1.085 121.262 120.200 -0.038 0.000 2.204 261 E HA -0.202 4.143 4.350 -0.009 0.000 0.195 261 E C 1.760 178.345 176.600 -0.025 0.000 0.990 261 E CA 1.352 57.727 56.400 -0.042 0.000 0.821 261 E CB -0.031 29.650 29.700 -0.032 0.000 0.750 261 E HN 0.818 nan 8.360 nan 0.000 0.477 262 H N -1.065 117.947 119.070 -0.097 0.000 2.389 262 H HA 0.006 4.556 4.556 -0.009 0.000 0.299 262 H C 2.088 177.363 175.328 -0.087 0.000 1.081 262 H CA 1.053 57.048 56.048 -0.088 0.000 1.345 262 H CB -0.358 29.352 29.762 -0.086 0.000 1.393 262 H HN -0.089 nan 8.280 nan 0.000 0.520 263 V N 1.243 120.819 119.914 -0.564 0.000 2.453 263 V HA -0.173 3.942 4.120 -0.009 0.000 0.247 263 V C 2.480 178.435 176.094 -0.233 0.000 1.048 263 V CA 1.509 63.588 62.300 -0.369 0.000 1.049 263 V CB -0.449 31.135 31.823 -0.398 0.000 0.672 263 V HN 0.411 nan 8.190 nan 0.000 0.457 264 I N 0.684 121.134 120.570 -0.201 0.000 2.286 264 I HA -0.242 3.922 4.170 -0.009 0.000 0.248 264 I C 2.655 178.682 176.117 -0.148 0.000 1.115 264 I CA 1.434 62.646 61.300 -0.148 0.000 1.392 264 I CB -0.508 37.432 38.000 -0.100 0.000 1.065 264 I HN 0.296 nan 8.210 nan 0.000 0.418 265 A N 0.839 123.587 122.820 -0.120 0.000 1.902 265 A HA -0.129 4.185 4.320 -0.009 0.000 0.217 265 A C 2.439 179.937 177.584 -0.143 0.000 1.181 265 A CA 1.851 53.825 52.037 -0.105 0.000 0.623 265 A CB -1.375 17.585 19.000 -0.066 0.000 0.818 265 A HN 0.457 nan 8.150 nan 0.000 0.443 266 G N -0.355 108.354 108.800 -0.152 0.000 2.422 266 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.218 266 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.218 266 G C 1.659 176.401 174.900 -0.263 0.000 1.146 266 G CA 1.077 46.078 45.100 -0.165 0.000 0.769 266 G HN 0.590 nan 8.290 nan 0.000 0.547 267 K N 0.551 120.738 120.400 -0.354 0.000 2.057 267 K HA 0.084 4.399 4.320 -0.009 0.000 0.206 267 K C 2.958 178.970 176.600 -0.980 0.000 1.050 267 K CA 0.915 56.781 56.287 -0.700 0.000 0.935 267 K CB -0.211 31.934 32.500 -0.591 0.000 0.715 267 K HN 0.252 nan 8.250 nan 0.000 0.439 268 A N 1.153 123.686 122.820 -0.477 0.000 1.908 268 A HA -0.144 4.171 4.320 -0.009 0.000 0.218 268 A C 2.389 179.892 177.584 -0.135 0.000 1.181 268 A CA 1.557 53.463 52.037 -0.218 0.000 0.627 268 A CB -0.743 18.211 19.000 -0.077 0.000 0.818 268 A HN 0.074 nan 8.150 nan 0.000 0.445 269 V N -0.187 119.632 119.914 -0.159 0.000 2.343 269 V HA -0.246 3.869 4.120 -0.009 0.000 0.247 269 V C 3.050 179.140 176.094 -0.006 0.000 1.051 269 V CA 1.934 64.191 62.300 -0.071 0.000 1.036 269 V CB -1.272 30.490 31.823 -0.101 0.000 0.654 269 V HN 0.623 nan 8.190 nan 0.000 0.451 270 A N -0.497 122.229 122.820 -0.156 0.000 1.933 270 A HA -0.173 4.141 4.320 -0.009 0.000 0.218 270 A C 2.133 179.703 177.584 -0.023 0.000 1.175 270 A CA 1.772 53.736 52.037 -0.122 0.000 0.628 270 A CB -0.724 18.152 19.000 -0.208 0.000 0.814 270 A HN 0.546 nan 8.150 nan 0.000 0.444 271 F N -1.827 118.099 119.950 -0.040 0.000 2.186 271 F HA -0.108 4.414 4.527 -0.008 0.000 0.299 271 F C 2.147 177.901 175.800 -0.076 0.000 1.090 271 F CA 0.890 58.835 58.000 -0.093 0.000 1.307 271 F CB -0.368 38.608 39.000 -0.041 0.000 1.019 271 F HN 0.367 nan 8.300 nan 0.000 0.489 272 F N 1.830 121.810 119.950 0.050 0.000 2.095 272 F HA -0.217 4.305 4.527 -0.009 0.000 0.298 272 F C 2.202 177.983 175.800 -0.032 0.000 1.104 272 F CA 1.845 59.845 58.000 0.001 0.000 1.232 272 F CB -0.491 38.503 39.000 -0.010 0.000 0.987 272 F HN -0.071 nan 8.300 nan 0.000 0.475 273 E N 0.296 120.548 120.200 0.087 0.000 2.077 273 E HA -0.189 4.156 4.350 -0.009 0.000 0.193 273 E C 2.295 178.777 176.600 -0.196 0.000 0.989 273 E CA 1.025 57.406 56.400 -0.031 0.000 0.800 273 E CB -0.434 29.313 29.700 0.079 0.000 0.746 273 E HN 0.522 nan 8.360 nan 0.000 0.452 274 A N 0.734 123.310 122.820 -0.408 0.000 2.066 274 A HA -0.052 4.263 4.320 -0.009 0.000 0.218 274 A C 2.014 179.387 177.584 -0.352 0.000 1.157 274 A CA 0.646 52.188 52.037 -0.824 0.000 0.670 274 A CB -0.273 18.111 19.000 -1.026 0.000 0.804 274 A HN 0.128 nan 8.150 nan 0.000 0.453 275 L N -0.249 120.813 121.223 -0.269 0.000 2.492 275 L HA -0.010 4.324 4.340 -0.009 0.000 0.223 275 L C 0.501 177.260 176.870 -0.184 0.000 1.132 275 L CA 0.032 54.744 54.840 -0.213 0.000 0.850 275 L CB -0.117 41.819 42.059 -0.206 0.000 0.966 275 L HN 0.359 nan 8.230 nan 0.000 0.454 276 Q N 0.503 120.184 119.800 -0.198 0.000 2.299 276 Q HA 0.124 4.458 4.340 -0.009 0.000 0.246 276 Q C -1.439 174.560 176.000 -0.001 0.000 0.935 276 Q CA -1.924 53.794 55.803 -0.142 0.000 0.887 276 Q CB 0.375 29.011 28.738 -0.169 0.000 1.223 276 Q HN -0.050 nan 8.270 nan 0.000 0.439 277 P HA -0.181 nan 4.420 nan 0.000 0.218 277 P C 0.323 177.670 177.300 0.079 0.000 1.148 277 P CA 1.218 64.342 63.100 0.040 0.000 0.822 277 P CB 0.516 32.227 31.700 0.019 0.000 0.784 278 E N -0.837 119.411 120.200 0.080 0.000 2.160 278 E HA -0.157 4.188 4.350 -0.009 0.000 0.195 278 E C 1.715 178.417 176.600 0.170 0.000 0.991 278 E CA 0.838 57.301 56.400 0.105 0.000 0.810 278 E CB -1.094 28.659 29.700 0.089 0.000 0.742 278 E HN 0.253 nan 8.360 nan 0.000 0.466 279 F N 1.241 121.231 119.950 0.067 0.000 2.234 279 F HA -0.102 4.420 4.527 -0.009 0.000 0.299 279 F C 2.053 177.952 175.800 0.164 0.000 1.087 279 F CA 1.305 59.390 58.000 0.141 0.000 1.340 279 F CB 0.114 39.164 39.000 0.084 0.000 1.031 279 F HN -0.138 nan 8.300 nan 0.000 0.500 280 K N 0.011 120.505 120.400 0.155 0.000 2.097 280 K HA -0.220 4.095 4.320 -0.009 0.000 0.205 280 K C 2.096 178.694 176.600 -0.002 0.000 1.050 280 K CA 1.508 57.834 56.287 0.064 0.000 0.938 280 K CB -0.158 32.393 32.500 0.085 0.000 0.718 280 K HN 0.153 nan 8.250 nan 0.000 0.442 281 E N 0.060 120.279 120.200 0.032 0.000 2.072 281 E HA -0.215 4.130 4.350 -0.009 0.000 0.191 281 E C 1.780 178.386 176.600 0.010 0.000 0.985 281 E CA 1.280 57.697 56.400 0.028 0.000 0.801 281 E CB -0.479 29.254 29.700 0.056 0.000 0.750 281 E HN 0.428 nan 8.360 nan 0.000 0.452 282 Y N 0.735 120.964 120.300 -0.118 0.000 2.097 282 Y HA -0.181 4.363 4.550 -0.009 0.000 0.282 282 Y C 2.277 178.064 175.900 -0.189 0.000 1.152 282 Y CA 2.200 60.206 58.100 -0.156 0.000 1.136 282 Y CB -0.765 37.543 38.460 -0.253 0.000 0.975 282 Y HN 0.015 nan 8.280 nan 0.000 0.498 283 S N 0.636 115.971 115.700 -0.608 0.000 2.382 283 S HA -0.194 4.271 4.470 -0.009 0.000 0.228 283 S C 2.072 176.505 174.600 -0.278 0.000 1.027 283 S CA 1.330 59.185 58.200 -0.575 0.000 0.991 283 S CB -0.418 62.565 63.200 -0.362 0.000 0.823 283 S HN 0.505 nan 8.310 nan 0.000 0.469 284 R N 0.936 121.343 120.500 -0.155 0.000 2.081 284 R HA 0.007 4.341 4.340 -0.009 0.000 0.235 284 R C 2.080 178.340 176.300 -0.067 0.000 1.131 284 R CA 1.067 57.129 56.100 -0.062 0.000 0.960 284 R CB -0.326 29.962 30.300 -0.019 0.000 0.856 284 R HN 0.363 nan 8.270 nan 0.000 0.436 285 L N 0.152 121.319 121.223 -0.093 0.000 2.093 285 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 285 L C 2.407 179.233 176.870 -0.073 0.000 1.085 285 L CA 0.692 55.504 54.840 -0.048 0.000 0.755 285 L CB -0.271 41.789 42.059 0.003 0.000 0.904 285 L HN 0.074 nan 8.230 nan 0.000 0.435 286 V N -0.554 119.235 119.914 -0.208 0.000 2.255 286 V HA -0.266 3.848 4.120 -0.009 0.000 0.247 286 V C 2.405 178.488 176.094 -0.018 0.000 1.051 286 V CA 1.719 63.925 62.300 -0.157 0.000 1.018 286 V CB -0.264 31.365 31.823 -0.324 0.000 0.641 286 V HN 0.198 nan 8.190 nan 0.000 0.445 287 V N 0.040 119.946 119.914 -0.014 0.000 2.358 287 V HA -0.203 3.912 4.120 -0.009 0.000 0.246 287 V C 2.934 179.041 176.094 0.022 0.000 1.047 287 V CA 2.303 64.627 62.300 0.041 0.000 1.035 287 V CB -1.133 30.725 31.823 0.060 0.000 0.658 287 V HN 0.750 nan 8.190 nan 0.000 0.452 288 E N 0.450 120.654 120.200 0.008 0.000 2.077 288 E HA -0.282 4.062 4.350 -0.009 0.000 0.193 288 E C 1.897 178.504 176.600 0.012 0.000 0.989 288 E CA 1.630 58.033 56.400 0.006 0.000 0.800 288 E CB -0.788 28.918 29.700 0.009 0.000 0.746 288 E HN 0.675 nan 8.360 nan 0.000 0.452 289 N N 0.277 118.995 118.700 0.030 0.000 2.120 289 N HA -0.031 4.703 4.740 -0.009 0.000 0.188 289 N C 2.111 177.655 175.510 0.057 0.000 1.024 289 N CA 1.724 54.804 53.050 0.050 0.000 0.852 289 N CB -0.446 38.085 38.487 0.073 0.000 1.003 289 N HN 0.514 nan 8.380 nan 0.000 0.424 290 A N 1.236 124.106 122.820 0.083 0.000 1.877 290 A HA -0.158 4.156 4.320 -0.009 0.000 0.216 290 A C 2.185 179.746 177.584 -0.038 0.000 1.186 290 A CA 1.567 53.696 52.037 0.152 0.000 0.620 290 A CB -0.501 18.614 19.000 0.191 0.000 0.822 290 A HN 0.301 nan 8.150 nan 0.000 0.443 291 K N -0.809 119.554 120.400 -0.062 0.000 2.026 291 K HA -0.226 4.088 4.320 -0.009 0.000 0.208 291 K C 2.312 178.811 176.600 -0.168 0.000 1.048 291 K CA 1.748 57.953 56.287 -0.136 0.000 0.929 291 K CB -0.150 32.299 32.500 -0.085 0.000 0.713 291 K HN 0.266 nan 8.250 nan 0.000 0.439 292 R N 0.896 121.336 120.500 -0.101 0.000 2.075 292 R HA -0.080 4.254 4.340 -0.009 0.000 0.232 292 R C 2.197 178.426 176.300 -0.118 0.000 1.126 292 R CA 1.167 57.216 56.100 -0.085 0.000 0.963 292 R CB -0.818 29.465 30.300 -0.029 0.000 0.858 292 R HN 0.287 nan 8.270 nan 0.000 0.435 293 L N 0.258 121.410 121.223 -0.117 0.000 2.046 293 L HA 0.052 4.387 4.340 -0.009 0.000 0.208 293 L C 2.062 178.728 176.870 -0.339 0.000 1.077 293 L CA 2.163 56.937 54.840 -0.110 0.000 0.747 293 L CB -0.990 41.111 42.059 0.070 0.000 0.896 293 L HN 0.267 nan 8.230 nan 0.000 0.432 294 A N -0.775 121.576 122.820 -0.782 0.000 1.877 294 A HA -0.233 4.082 4.320 -0.009 0.000 0.216 294 A C 2.157 179.490 177.584 -0.419 0.000 1.186 294 A CA 1.844 53.263 52.037 -1.031 0.000 0.620 294 A CB -0.629 17.654 19.000 -1.195 0.000 0.822 294 A HN 0.602 nan 8.150 nan 0.000 0.443 295 E N -0.424 119.604 120.200 -0.287 0.000 2.077 295 E HA -0.180 4.165 4.350 -0.009 0.000 0.193 295 E C 1.953 178.496 176.600 -0.095 0.000 0.989 295 E CA 1.144 57.450 56.400 -0.156 0.000 0.800 295 E CB -0.133 29.495 29.700 -0.119 0.000 0.746 295 E HN 0.533 nan 8.360 nan 0.000 0.452 296 E N 0.607 120.755 120.200 -0.087 0.000 2.150 296 E HA -0.123 4.221 4.350 -0.009 0.000 0.193 296 E C 2.215 178.821 176.600 0.011 0.000 0.985 296 E CA 0.637 57.020 56.400 -0.029 0.000 0.814 296 E CB -0.070 29.620 29.700 -0.016 0.000 0.752 296 E HN 0.324 nan 8.360 nan 0.000 0.466 297 L N 0.289 121.510 121.223 -0.003 0.000 2.109 297 L HA -0.060 4.275 4.340 -0.009 0.000 0.207 297 L C 2.478 179.455 176.870 0.179 0.000 1.086 297 L CA 0.867 55.771 54.840 0.107 0.000 0.760 297 L CB -0.398 41.680 42.059 0.032 0.000 0.910 297 L HN 0.040 nan 8.230 nan 0.000 0.437 298 A N 0.210 123.060 122.820 0.051 0.000 1.902 298 A HA -0.200 4.114 4.320 -0.009 0.000 0.217 298 A C 2.339 179.937 177.584 0.024 0.000 1.181 298 A CA 1.373 53.433 52.037 0.039 0.000 0.623 298 A CB -0.449 18.535 19.000 -0.026 0.000 0.818 298 A HN 0.313 nan 8.150 nan 0.000 0.443 299 R N -0.808 119.699 120.500 0.012 0.000 2.193 299 R HA -0.025 4.309 4.340 -0.009 0.000 0.229 299 R C 1.668 177.974 176.300 0.010 0.000 1.110 299 R CA 1.166 57.267 56.100 0.003 0.000 0.988 299 R CB -0.164 30.136 30.300 -0.001 0.000 0.871 299 R HN 0.436 nan 8.270 nan 0.000 0.458 300 R N -0.630 119.899 120.500 0.048 0.000 2.334 300 R HA 0.096 4.431 4.340 -0.009 0.000 0.220 300 R C 0.650 176.900 176.300 -0.084 0.000 0.917 300 R CA 0.516 56.638 56.100 0.038 0.000 1.073 300 R CB 0.930 31.310 30.300 0.134 0.000 1.056 300 R HN 0.376 nan 8.270 nan 0.000 0.506 301 G N -0.476 108.255 108.800 -0.115 0.000 2.192 301 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.193 301 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.193 301 G C -0.288 174.370 174.900 -0.403 0.000 0.999 301 G CA -0.611 44.328 45.100 -0.269 0.000 0.659 301 G HN 0.215 nan 8.290 nan 0.000 0.503 302 Y N -0.084 120.215 120.300 -0.002 0.000 2.519 302 Y HA 0.795 5.340 4.550 -0.009 0.000 0.324 302 Y C 0.902 176.800 175.900 -0.004 0.000 1.214 302 Y CA -0.902 57.201 58.100 0.006 0.000 1.260 302 Y CB 0.953 39.426 38.460 0.022 0.000 1.311 302 Y HN 0.150 nan 8.280 nan 0.000 0.505 303 R N 1.509 122.109 120.500 0.166 0.000 2.637 303 R HA 0.534 4.868 4.340 -0.009 0.000 0.291 303 R C -1.712 174.641 176.300 0.088 0.000 0.963 303 R CA -0.678 55.472 56.100 0.082 0.000 0.901 303 R CB 0.837 31.166 30.300 0.050 0.000 1.160 303 R HN 0.565 nan 8.270 nan 0.000 0.457 304 I N 4.640 125.234 120.570 0.039 0.000 2.336 304 I HA 0.192 4.357 4.170 -0.009 0.000 0.292 304 I C 0.324 176.450 176.117 0.015 0.000 0.991 304 I CA -0.824 60.496 61.300 0.032 0.000 1.227 304 I CB 1.486 39.458 38.000 -0.047 0.000 1.366 304 I HN 0.384 nan 8.210 nan 0.000 0.466 305 V N 6.443 126.377 119.914 0.033 0.000 2.617 305 V HA 0.051 4.165 4.120 -0.009 0.000 0.304 305 V C 1.400 177.474 176.094 -0.034 0.000 1.040 305 V CA 1.230 63.536 62.300 0.010 0.000 1.149 305 V CB 0.223 32.059 31.823 0.022 0.000 0.914 305 V HN 1.115 nan 8.190 nan 0.000 0.487 306 T N 1.149 115.677 114.554 -0.043 0.000 6.974 306 T HA -0.233 4.111 4.350 -0.009 0.000 0.287 306 T C 1.437 176.086 174.700 -0.085 0.000 2.146 306 T CA 1.463 63.516 62.100 -0.079 0.000 3.451 306 T CB -1.881 66.898 68.868 -0.149 0.000 1.630 306 T HN 2.697 nan 8.240 nan 0.000 1.173 307 G N -0.385 108.374 108.800 -0.067 0.000 2.179 307 G HA2 0.341 4.295 3.960 -0.009 0.000 0.260 307 G HA3 0.341 4.295 3.960 -0.009 0.000 0.260 307 G C 1.302 176.140 174.900 -0.103 0.000 0.977 307 G CA 0.573 45.628 45.100 -0.074 0.000 0.641 307 G HN 2.586 nan 8.290 nan 0.000 0.533 308 G N -2.586 106.142 108.800 -0.121 0.000 2.455 308 G HA2 0.691 4.646 3.960 -0.009 0.000 0.223 308 G HA3 0.691 4.646 3.960 -0.009 0.000 0.223 308 G C -0.625 174.182 174.900 -0.154 0.000 1.226 308 G CA 1.041 46.047 45.100 -0.157 0.000 0.948 308 G HN 1.804 nan 8.290 nan 0.000 0.478 309 T N -1.239 113.210 114.554 -0.175 0.000 2.885 309 T HA 0.552 4.897 4.350 -0.009 0.000 0.322 309 T C -1.146 173.403 174.700 -0.251 0.000 1.387 309 T CA 0.069 62.060 62.100 -0.182 0.000 1.041 309 T CB 1.912 70.742 68.868 -0.064 0.000 1.287 309 T HN 0.266 nan 8.240 nan 0.000 0.491 310 D N 1.526 121.704 120.400 -0.369 0.000 2.407 310 D HA 0.193 4.827 4.640 -0.009 0.000 0.208 310 D C 0.680 176.784 176.300 -0.327 0.000 1.083 310 D CA 0.352 53.971 54.000 -0.634 0.000 0.844 310 D CB 0.482 40.411 40.800 -1.452 0.000 0.967 310 D HN 0.670 nan 8.370 nan 0.000 0.506 311 N N -0.763 117.895 118.700 -0.071 0.000 3.492 311 N HA -0.016 4.719 4.740 -0.009 0.000 0.352 311 N C 0.955 176.591 175.510 0.210 0.000 1.517 311 N CA -0.350 52.822 53.050 0.204 0.000 0.629 311 N CB -0.279 38.468 38.487 0.434 0.000 2.162 311 N HN -0.153 nan 8.380 nan 0.000 0.598 312 H N -0.947 118.224 119.070 0.169 0.000 2.548 312 H HA 0.330 4.880 4.556 -0.009 0.000 0.265 312 H C 0.007 175.420 175.328 0.143 0.000 0.969 312 H CA -0.129 56.005 56.048 0.142 0.000 1.155 312 H CB -0.496 29.357 29.762 0.151 0.000 1.394 312 H HN 0.514 nan 8.280 nan 0.000 0.570 313 L N -1.284 119.731 121.223 -0.347 0.000 2.327 313 L HA 0.735 5.070 4.340 -0.009 0.000 0.258 313 L C -1.147 175.696 176.870 -0.045 0.000 1.024 313 L CA -1.583 53.085 54.840 -0.287 0.000 0.825 313 L CB 2.121 43.903 42.059 -0.462 0.000 1.386 313 L HN -0.041 nan 8.230 nan 0.000 0.417 314 F N -1.021 118.840 119.950 -0.148 0.000 2.668 314 F HA 0.840 5.362 4.527 -0.008 0.000 0.309 314 F C -1.939 173.801 175.800 -0.101 0.000 1.117 314 F CA -1.294 56.629 58.000 -0.128 0.000 0.951 314 F CB 1.346 40.279 39.000 -0.113 0.000 1.323 314 F HN 0.477 nan 8.300 nan 0.000 0.451 315 L N 3.016 124.308 121.223 0.115 0.000 2.313 315 L HA 0.705 5.040 4.340 -0.009 0.000 0.283 315 L C -0.865 176.085 176.870 0.134 0.000 1.013 315 L CA -1.301 53.559 54.840 0.034 0.000 0.816 315 L CB 1.761 43.826 42.059 0.009 0.000 1.236 315 L HN 0.549 nan 8.230 nan 0.000 0.419 316 V N 1.636 121.603 119.914 0.088 0.000 2.383 316 V HA 0.160 4.275 4.120 -0.009 0.000 0.275 316 V C -0.141 176.001 176.094 0.080 0.000 1.036 316 V CA -0.452 61.914 62.300 0.110 0.000 0.889 316 V CB 1.570 33.419 31.823 0.043 0.000 0.985 316 V HN 0.641 nan 8.190 nan 0.000 0.459 317 D N 4.450 124.915 120.400 0.108 0.000 2.339 317 D HA 0.230 4.865 4.640 -0.009 0.000 0.241 317 D C 0.670 177.061 176.300 0.152 0.000 1.183 317 D CA -0.075 53.985 54.000 0.099 0.000 0.859 317 D CB 1.399 42.247 40.800 0.081 0.000 1.067 317 D HN 0.450 nan 8.370 nan 0.000 0.484 318 L N 3.748 125.054 121.223 0.138 0.000 2.591 318 L HA 0.154 4.489 4.340 -0.009 0.000 0.228 318 L C 2.355 179.299 176.870 0.124 0.000 1.133 318 L CA -0.084 54.871 54.840 0.192 0.000 0.880 318 L CB -0.017 42.128 42.059 0.142 0.000 1.033 318 L HN 0.262 nan 8.230 nan 0.000 0.450 319 R N 0.624 121.173 120.500 0.081 0.000 2.117 319 R HA -0.168 4.166 4.340 -0.009 0.000 0.243 319 R C -0.333 175.979 176.300 0.020 0.000 1.143 319 R CA 1.415 57.542 56.100 0.046 0.000 0.968 319 R CB -1.471 28.851 30.300 0.038 0.000 0.863 319 R HN 0.335 nan 8.270 nan 0.000 0.444 320 P HA -0.147 nan 4.420 nan 0.000 0.219 320 P C 0.284 177.541 177.300 -0.072 0.000 1.146 320 P CA 1.389 64.463 63.100 -0.045 0.000 0.808 320 P CB 0.122 31.773 31.700 -0.080 0.000 0.779 321 K N -1.747 118.617 120.400 -0.061 0.000 2.399 321 K HA 0.293 4.607 4.320 -0.009 0.000 0.204 321 K C 0.787 177.388 176.600 0.001 0.000 1.023 321 K CA 0.440 56.692 56.287 -0.058 0.000 1.127 321 K CB 0.111 32.553 32.500 -0.098 0.000 0.856 321 K HN 0.058 nan 8.250 nan 0.000 0.514 322 G N 2.260 111.067 108.800 0.012 0.000 2.305 322 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.287 322 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.287 322 G C -0.127 174.794 174.900 0.034 0.000 1.036 322 G CA 0.315 45.427 45.100 0.020 0.000 0.887 322 G HN 0.204 nan 8.290 nan 0.000 0.505 323 L N -0.008 121.247 121.223 0.053 0.000 2.333 323 L HA 0.771 5.106 4.340 -0.009 0.000 0.269 323 L C 1.010 177.910 176.870 0.051 0.000 1.010 323 L CA -0.598 54.277 54.840 0.057 0.000 0.818 323 L CB 2.150 44.260 42.059 0.085 0.000 1.306 323 L HN 0.332 nan 8.230 nan 0.000 0.430 324 T N -2.239 112.337 114.554 0.037 0.000 2.927 324 T HA 0.335 4.680 4.350 -0.009 0.000 0.281 324 T C 1.116 175.831 174.700 0.025 0.000 0.998 324 T CA -0.122 61.996 62.100 0.029 0.000 1.019 324 T CB 1.682 70.562 68.868 0.020 0.000 1.061 324 T HN 0.675 nan 8.240 nan 0.000 0.518 325 G N 0.134 108.944 108.800 0.017 0.000 2.422 325 G HA2 -0.181 3.773 3.960 -0.009 0.000 0.218 325 G HA3 -0.181 3.773 3.960 -0.009 0.000 0.218 325 G C 1.352 176.251 174.900 -0.000 0.000 1.146 325 G CA 0.856 45.959 45.100 0.005 0.000 0.769 325 G HN 0.847 nan 8.290 nan 0.000 0.547 326 K N 0.281 120.683 120.400 0.003 0.000 2.026 326 K HA -0.143 4.172 4.320 -0.009 0.000 0.208 326 K C 2.357 178.959 176.600 0.004 0.000 1.048 326 K CA 1.696 57.983 56.287 0.001 0.000 0.929 326 K CB -0.133 32.368 32.500 0.002 0.000 0.713 326 K HN 0.259 nan 8.250 nan 0.000 0.439 327 E N 0.513 120.718 120.200 0.010 0.000 2.077 327 E HA -0.127 4.218 4.350 -0.009 0.000 0.193 327 E C 1.652 178.260 176.600 0.013 0.000 0.989 327 E CA 1.608 58.016 56.400 0.014 0.000 0.800 327 E CB -0.279 29.433 29.700 0.021 0.000 0.746 327 E HN 0.398 nan 8.360 nan 0.000 0.452 328 A N 0.754 123.582 122.820 0.012 0.000 1.877 328 A HA -0.241 4.073 4.320 -0.009 0.000 0.216 328 A C 2.242 179.819 177.584 -0.010 0.000 1.186 328 A CA 1.854 53.894 52.037 0.004 0.000 0.620 328 A CB -0.781 18.217 19.000 -0.004 0.000 0.822 328 A HN 0.454 nan 8.150 nan 0.000 0.443 329 E N -0.124 120.068 120.200 -0.014 0.000 2.085 329 E HA -0.245 4.099 4.350 -0.009 0.000 0.194 329 E C 1.912 178.507 176.600 -0.009 0.000 0.994 329 E CA 1.535 57.925 56.400 -0.018 0.000 0.801 329 E CB -0.134 29.556 29.700 -0.017 0.000 0.743 329 E HN 0.771 nan 8.360 nan 0.000 0.453 330 E N 0.021 120.220 120.200 -0.003 0.000 2.047 330 E HA -0.160 4.185 4.350 -0.009 0.000 0.191 330 E C 2.332 178.934 176.600 0.004 0.000 0.987 330 E CA 0.802 57.203 56.400 0.002 0.000 0.799 330 E CB -0.062 29.641 29.700 0.005 0.000 0.752 330 E HN 0.201 nan 8.360 nan 0.000 0.449 331 R N 0.526 121.029 120.500 0.006 0.000 2.081 331 R HA -0.098 4.237 4.340 -0.009 0.000 0.235 331 R C 2.474 178.778 176.300 0.007 0.000 1.131 331 R CA 0.951 57.057 56.100 0.010 0.000 0.960 331 R CB -0.319 29.991 30.300 0.017 0.000 0.856 331 R HN 0.177 nan 8.270 nan 0.000 0.436 332 L N 0.219 121.441 121.223 -0.002 0.000 2.056 332 L HA -0.166 4.168 4.340 -0.009 0.000 0.207 332 L C 2.124 178.993 176.870 -0.003 0.000 1.078 332 L CA 1.365 56.200 54.840 -0.008 0.000 0.749 332 L CB -0.419 41.624 42.059 -0.026 0.000 0.901 332 L HN 0.161 nan 8.230 nan 0.000 0.433 333 D N 0.188 120.587 120.400 -0.002 0.000 2.123 333 D HA -0.218 4.417 4.640 -0.009 0.000 0.196 333 D C 2.144 178.450 176.300 0.009 0.000 0.992 333 D CA 1.301 55.303 54.000 0.003 0.000 0.833 333 D CB 0.128 40.929 40.800 0.003 0.000 0.954 333 D HN 0.265 nan 8.370 nan 0.000 0.455 334 A N -0.133 122.693 122.820 0.009 0.000 2.070 334 A HA -0.070 4.245 4.320 -0.009 0.000 0.220 334 A C 1.982 179.575 177.584 0.015 0.000 1.159 334 A CA 1.647 53.691 52.037 0.012 0.000 0.656 334 A CB -0.480 18.527 19.000 0.012 0.000 0.800 334 A HN 0.415 nan 8.150 nan 0.000 0.453 335 V N -4.811 115.112 119.914 0.015 0.000 3.214 335 V HA 0.605 4.720 4.120 -0.009 0.000 0.330 335 V C 1.038 177.145 176.094 0.022 0.000 1.403 335 V CA 0.385 62.697 62.300 0.019 0.000 1.143 335 V CB -0.751 31.084 31.823 0.020 0.000 1.098 335 V HN 1.378 nan 8.190 nan 0.000 0.463 336 G N 1.104 109.917 108.800 0.021 0.000 2.136 336 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.242 336 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.242 336 G C -0.163 174.750 174.900 0.022 0.000 0.989 336 G CA 0.338 45.454 45.100 0.026 0.000 0.682 336 G HN 0.632 nan 8.290 nan 0.000 0.522 337 I N 1.654 122.228 120.570 0.008 0.000 2.362 337 I HA 0.367 4.532 4.170 -0.009 0.000 0.289 337 I C 0.003 176.113 176.117 -0.013 0.000 0.994 337 I CA -0.586 60.709 61.300 -0.008 0.000 1.158 337 I CB 1.913 39.899 38.000 -0.024 0.000 1.315 337 I HN -0.009 nan 8.210 nan 0.000 0.451 338 T N 6.518 121.065 114.554 -0.012 0.000 2.749 338 T HA 0.548 4.893 4.350 -0.009 0.000 0.287 338 T C 0.002 174.679 174.700 -0.038 0.000 0.970 338 T CA -0.497 61.594 62.100 -0.015 0.000 0.980 338 T CB 1.238 70.107 68.868 0.002 0.000 0.924 338 T HN 0.457 nan 8.240 nan 0.000 0.456 339 V N 1.195 121.081 119.914 -0.046 0.000 3.156 339 V HA 0.814 4.929 4.120 -0.009 0.000 0.310 339 V C -1.258 174.805 176.094 -0.052 0.000 1.234 339 V CA -1.356 60.902 62.300 -0.070 0.000 1.065 339 V CB 2.471 34.236 31.823 -0.096 0.000 1.088 339 V HN 0.895 nan 8.190 nan 0.000 0.451 340 N N -0.089 118.575 118.700 -0.059 0.000 2.235 340 N HA 0.353 5.088 4.740 -0.009 0.000 0.293 340 N C -0.950 174.533 175.510 -0.046 0.000 1.083 340 N CA -0.788 52.238 53.050 -0.040 0.000 0.801 340 N CB 2.752 41.223 38.487 -0.025 0.000 1.559 340 N HN 1.018 nan 8.380 nan 0.000 0.472 341 K N 1.021 121.402 120.400 -0.032 0.000 2.380 341 K HA 0.142 4.457 4.320 -0.009 0.000 0.267 341 K C -0.906 175.677 176.600 -0.028 0.000 0.990 341 K CA -0.177 56.093 56.287 -0.028 0.000 0.946 341 K CB 0.344 32.834 32.500 -0.017 0.000 0.937 341 K HN 0.671 nan 8.250 nan 0.000 0.491 342 N N 0.131 118.816 118.700 -0.025 0.000 2.406 342 N HA 0.300 5.035 4.740 -0.009 0.000 0.283 342 N C -1.851 173.653 175.510 -0.010 0.000 1.074 342 N CA -0.413 52.624 53.050 -0.022 0.000 0.916 342 N CB 2.038 40.506 38.487 -0.033 0.000 1.639 342 N HN 0.827 nan 8.380 nan 0.000 0.485 343 A N 2.701 125.515 122.820 -0.009 0.000 2.462 343 A HA 0.442 4.757 4.320 -0.009 0.000 0.243 343 A C 0.578 178.170 177.584 0.013 0.000 1.076 343 A CA -0.404 51.632 52.037 -0.001 0.000 0.773 343 A CB -0.361 18.630 19.000 -0.015 0.000 1.010 343 A HN 0.711 nan 8.150 nan 0.000 0.493 344 I N -0.331 120.257 120.570 0.030 0.000 2.970 344 I HA 0.536 4.701 4.170 -0.009 0.000 0.310 344 I C -2.534 173.626 176.117 0.071 0.000 1.010 344 I CA -2.768 58.563 61.300 0.052 0.000 1.228 344 I CB 0.620 38.657 38.000 0.063 0.000 1.433 344 I HN 0.261 nan 8.210 nan 0.000 0.573 345 P HA 0.063 nan 4.420 nan 0.000 0.262 345 P C -0.863 176.628 177.300 0.319 0.000 1.182 345 P CA 0.395 63.615 63.100 0.200 0.000 0.761 345 P CB -0.158 31.720 31.700 0.296 0.000 0.795 346 F N -0.074 119.890 119.950 0.023 0.000 3.004 346 F HA -0.236 4.285 4.527 -0.009 0.000 0.264 346 F C 0.929 176.738 175.800 0.015 0.000 0.979 346 F CA 0.546 58.557 58.000 0.018 0.000 0.896 346 F CB -2.010 37.001 39.000 0.018 0.000 0.813 346 F HN 0.363 nan 8.300 nan 0.000 0.804 347 D N 2.468 122.924 120.400 0.094 0.000 2.487 347 D HA 0.014 4.649 4.640 -0.009 0.000 0.243 347 D C -0.638 175.700 176.300 0.063 0.000 1.154 347 D CA -0.904 53.137 54.000 0.069 0.000 0.876 347 D CB 1.046 41.864 40.800 0.030 0.000 1.161 347 D HN 0.130 nan 8.370 nan 0.000 0.478 348 P HA -0.018 nan 4.420 nan 0.000 0.233 348 P C 0.019 177.339 177.300 0.033 0.000 1.167 348 P CA 0.458 63.588 63.100 0.050 0.000 0.770 348 P CB 0.521 32.248 31.700 0.046 0.000 0.837 349 K N 1.210 121.627 120.400 0.028 0.000 2.156 349 K HA 0.411 4.725 4.320 -0.009 0.000 0.250 349 K C -2.312 174.294 176.600 0.011 0.000 0.955 349 K CA -2.555 53.743 56.287 0.018 0.000 0.855 349 K CB 0.818 33.329 32.500 0.018 0.000 1.101 349 K HN 0.017 nan 8.250 nan 0.000 0.434 350 P HA 0.076 nan 4.420 nan 0.000 0.272 350 P C -1.874 175.423 177.300 -0.006 0.000 1.230 350 P CA -1.034 62.065 63.100 -0.001 0.000 0.788 350 P CB 0.175 31.875 31.700 -0.001 0.000 0.949 351 P HA -0.202 nan 4.420 nan 0.000 0.217 351 P C 1.415 178.707 177.300 -0.014 0.000 1.148 351 P CA 1.951 65.040 63.100 -0.018 0.000 0.828 351 P CB -0.468 31.217 31.700 -0.025 0.000 0.783 352 R N -0.061 120.433 120.500 -0.011 0.000 2.276 352 R HA 0.159 4.494 4.340 -0.009 0.000 0.203 352 R C 2.147 178.444 176.300 -0.005 0.000 1.017 352 R CA 1.198 57.293 56.100 -0.009 0.000 1.010 352 R CB -1.486 28.810 30.300 -0.007 0.000 0.900 352 R HN 0.249 nan 8.270 nan 0.000 0.469 353 V N -0.621 119.292 119.914 -0.002 0.000 3.001 353 V HA 0.146 4.261 4.120 -0.009 0.000 0.228 353 V C 1.031 177.127 176.094 0.003 0.000 1.204 353 V CA 1.330 63.631 62.300 0.002 0.000 1.247 353 V CB 0.288 32.115 31.823 0.006 0.000 1.093 353 V HN 0.935 nan 8.190 nan 0.000 0.504 354 T N -0.610 113.946 114.554 0.004 0.000 0.541 354 T HA -0.240 4.104 4.350 -0.009 0.000 0.774 354 T C 0.183 174.893 174.700 0.016 0.000 0.992 354 T CA 0.437 62.542 62.100 0.007 0.000 4.077 354 T CB -1.450 67.418 68.868 0.001 0.000 2.303 354 T HN 0.388 nan 8.240 nan 0.000 0.398 355 S N 1.081 116.794 115.700 0.023 0.000 2.663 355 S HA 0.615 5.080 4.470 -0.009 0.000 0.243 355 S C 0.721 175.344 174.600 0.038 0.000 1.009 355 S CA -0.009 58.211 58.200 0.034 0.000 0.988 355 S CB 0.659 63.884 63.200 0.041 0.000 0.896 355 S HN 1.267 nan 8.310 nan 0.000 0.502 356 G N 1.473 110.287 108.800 0.023 0.000 2.687 356 G HA2 0.737 4.691 3.960 -0.009 0.000 0.291 356 G HA3 0.737 4.691 3.960 -0.009 0.000 0.291 356 G C -1.598 173.295 174.900 -0.011 0.000 1.420 356 G CA -0.821 44.289 45.100 0.017 0.000 0.796 356 G HN 0.306 nan 8.290 nan 0.000 0.485 357 I N -2.489 118.061 120.570 -0.034 0.000 2.865 357 I HA 0.793 4.958 4.170 -0.009 0.000 0.302 357 I C -0.722 175.325 176.117 -0.116 0.000 1.140 357 I CA -1.288 59.969 61.300 -0.071 0.000 1.021 357 I CB 2.654 40.601 38.000 -0.089 0.000 1.233 357 I HN 0.554 nan 8.210 nan 0.000 0.427 358 R N 4.524 124.938 120.500 -0.143 0.000 2.460 358 R HA 0.792 5.126 4.340 -0.009 0.000 0.303 358 R C -1.674 174.439 176.300 -0.312 0.000 0.968 358 R CA -0.578 55.392 56.100 -0.217 0.000 0.889 358 R CB 1.530 31.743 30.300 -0.144 0.000 1.123 358 R HN 0.806 nan 8.270 nan 0.000 0.455 359 I N 2.387 122.613 120.570 -0.573 0.000 2.582 359 I HA 0.474 4.639 4.170 -0.009 0.000 0.292 359 I C -0.063 175.692 176.117 -0.603 0.000 1.066 359 I CA -0.889 60.034 61.300 -0.628 0.000 1.053 359 I CB 2.489 39.944 38.000 -0.910 0.000 1.241 359 I HN 0.781 nan 8.210 nan 0.000 0.421 360 G N 1.223 109.853 108.800 -0.283 0.000 2.571 360 G HA2 0.480 4.435 3.960 -0.009 0.000 0.304 360 G HA3 0.480 4.435 3.960 -0.009 0.000 0.304 360 G C 0.138 175.031 174.900 -0.013 0.000 1.314 360 G CA -0.300 44.733 45.100 -0.111 0.000 0.975 360 G HN 0.619 nan 8.290 nan 0.000 0.485 361 T N -1.106 113.493 114.554 0.075 0.000 3.069 361 T HA 0.226 4.571 4.350 -0.009 0.000 0.252 361 T C -0.900 173.873 174.700 0.123 0.000 1.053 361 T CA -0.148 62.002 62.100 0.084 0.000 0.964 361 T CB 0.278 69.205 68.868 0.099 0.000 1.005 361 T HN 0.228 nan 8.240 nan 0.000 0.532 362 P HA -0.052 nan 4.420 nan 0.000 0.215 362 P C 1.875 179.334 177.300 0.264 0.000 1.157 362 P CA 1.681 64.901 63.100 0.201 0.000 0.874 362 P CB -0.263 31.548 31.700 0.184 0.000 0.790 363 A N -0.077 122.836 122.820 0.155 0.000 1.873 363 A HA -0.178 4.136 4.320 -0.009 0.000 0.215 363 A C 2.174 179.992 177.584 0.390 0.000 1.186 363 A CA 1.936 54.075 52.037 0.170 0.000 0.616 363 A CB -1.746 17.201 19.000 -0.087 0.000 0.823 363 A HN 0.317 nan 8.150 nan 0.000 0.442 364 I N -2.934 117.786 120.570 0.251 0.000 2.493 364 I HA -0.114 4.050 4.170 -0.009 0.000 0.254 364 I C 1.997 178.356 176.117 0.404 0.000 1.160 364 I CA 1.936 63.390 61.300 0.258 0.000 1.445 364 I CB -1.015 36.854 38.000 -0.218 0.000 1.086 364 I HN 0.100 nan 8.210 nan 0.000 0.433 365 T N 0.803 115.559 114.554 0.336 0.000 2.821 365 T HA -0.114 4.231 4.350 -0.009 0.000 0.267 365 T C 1.876 176.852 174.700 0.460 0.000 1.046 365 T CA 2.088 64.412 62.100 0.372 0.000 1.139 365 T CB -0.453 68.571 68.868 0.259 0.000 0.871 365 T HN 0.441 nan 8.240 nan 0.000 0.454 366 T N 1.839 116.685 114.554 0.486 0.000 2.833 366 T HA -0.041 4.303 4.350 -0.009 0.000 0.269 366 T C 1.799 176.642 174.700 0.238 0.000 1.054 366 T CA 0.853 63.123 62.100 0.284 0.000 1.135 366 T CB -0.139 68.881 68.868 0.252 0.000 0.869 366 T HN 0.357 nan 8.240 nan 0.000 0.466 367 R N 0.353 121.039 120.500 0.309 0.000 2.319 367 R HA 0.241 4.575 4.340 -0.009 0.000 0.204 367 R C 1.600 178.035 176.300 0.225 0.000 0.954 367 R CA 0.463 56.697 56.100 0.223 0.000 1.066 367 R CB 0.117 30.569 30.300 0.252 0.000 0.991 367 R HN 0.464 nan 8.270 nan 0.000 0.486 368 G N 0.364 109.310 108.800 0.243 0.000 2.176 368 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.232 368 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.232 368 G C 0.019 175.042 174.900 0.204 0.000 0.986 368 G CA -0.621 44.591 45.100 0.186 0.000 0.643 368 G HN 0.207 nan 8.290 nan 0.000 0.522 369 F N 2.435 122.498 119.950 0.188 0.000 2.484 369 F HA 0.502 5.023 4.527 -0.009 0.000 0.360 369 F C 1.439 177.300 175.800 0.101 0.000 1.101 369 F CA 1.125 59.177 58.000 0.087 0.000 1.251 369 F CB 1.144 40.113 39.000 -0.050 0.000 1.132 369 F HN 0.216 nan 8.300 nan 0.000 0.570 370 T N 0.696 115.403 114.554 0.254 0.000 2.930 370 T HA 0.393 4.738 4.350 -0.009 0.000 0.290 370 T C -2.205 172.584 174.700 0.149 0.000 1.052 370 T CA -2.229 59.971 62.100 0.167 0.000 1.017 370 T CB 1.978 70.915 68.868 0.114 0.000 1.137 370 T HN 0.158 nan 8.240 nan 0.000 0.511 371 P HA -0.125 nan 4.420 nan 0.000 0.216 371 P C 1.335 178.678 177.300 0.072 0.000 1.154 371 P CA 1.059 64.203 63.100 0.073 0.000 0.865 371 P CB 0.061 31.789 31.700 0.046 0.000 0.789 372 E N -0.518 119.725 120.200 0.072 0.000 2.472 372 E HA -0.137 4.207 4.350 -0.009 0.000 0.200 372 E C 1.356 178.008 176.600 0.087 0.000 1.046 372 E CA 0.803 57.242 56.400 0.065 0.000 0.871 372 E CB -0.443 29.290 29.700 0.053 0.000 0.806 372 E HN 0.532 nan 8.360 nan 0.000 0.533 373 E N -0.520 119.756 120.200 0.127 0.000 2.472 373 E HA 0.072 4.417 4.350 -0.009 0.000 0.196 373 E C 1.564 178.258 176.600 0.157 0.000 1.033 373 E CA -0.184 56.320 56.400 0.174 0.000 0.886 373 E CB 0.171 30.038 29.700 0.279 0.000 0.944 373 E HN 0.105 nan 8.360 nan 0.000 0.492 374 M N 0.435 120.101 119.600 0.109 0.000 2.229 374 M HA -0.028 4.447 4.480 -0.009 0.000 0.264 374 M C -0.866 175.462 176.300 0.047 0.000 1.063 374 M CA 1.010 56.347 55.300 0.063 0.000 1.114 374 M CB -1.772 30.851 32.600 0.038 0.000 1.387 374 M HN -0.023 nan 8.290 nan 0.000 0.420 375 P HA -0.133 nan 4.420 nan 0.000 0.216 375 P C 1.850 179.181 177.300 0.051 0.000 1.153 375 P CA 0.905 64.030 63.100 0.041 0.000 0.848 375 P CB -0.162 31.561 31.700 0.039 0.000 0.787 376 L N -0.536 120.728 121.223 0.068 0.000 2.046 376 L HA -0.121 4.213 4.340 -0.009 0.000 0.208 376 L C 2.102 179.010 176.870 0.065 0.000 1.077 376 L CA 1.884 56.769 54.840 0.076 0.000 0.747 376 L CB -1.218 40.905 42.059 0.106 0.000 0.896 376 L HN -0.193 nan 8.230 nan 0.000 0.432 377 V N 0.281 120.228 119.914 0.055 0.000 2.343 377 V HA -0.296 3.819 4.120 -0.009 0.000 0.247 377 V C 2.835 178.932 176.094 0.006 0.000 1.051 377 V CA 1.642 63.944 62.300 0.003 0.000 1.036 377 V CB -1.461 30.319 31.823 -0.071 0.000 0.654 377 V HN 0.624 nan 8.190 nan 0.000 0.451 378 A N -0.426 122.407 122.820 0.021 0.000 1.902 378 A HA -0.278 4.037 4.320 -0.009 0.000 0.217 378 A C 2.297 179.909 177.584 0.046 0.000 1.181 378 A CA 2.002 54.056 52.037 0.028 0.000 0.623 378 A CB -0.497 18.524 19.000 0.034 0.000 0.818 378 A HN 0.638 nan 8.150 nan 0.000 0.443 379 E N -0.105 120.125 120.200 0.050 0.000 2.077 379 E HA -0.154 4.191 4.350 -0.009 0.000 0.193 379 E C 1.915 178.546 176.600 0.052 0.000 0.989 379 E CA 1.078 57.512 56.400 0.057 0.000 0.800 379 E CB -0.205 29.526 29.700 0.052 0.000 0.746 379 E HN 0.640 nan 8.360 nan 0.000 0.452 380 L N 0.539 121.787 121.223 0.041 0.000 2.056 380 L HA -0.169 4.166 4.340 -0.009 0.000 0.207 380 L C 2.539 179.424 176.870 0.025 0.000 1.078 380 L CA 0.827 55.688 54.840 0.035 0.000 0.749 380 L CB -0.352 41.727 42.059 0.032 0.000 0.901 380 L HN 0.245 nan 8.230 nan 0.000 0.433 381 I N 0.009 120.584 120.570 0.009 0.000 2.179 381 I HA -0.313 3.852 4.170 -0.009 0.000 0.242 381 I C 2.283 178.409 176.117 0.015 0.000 1.088 381 I CA 1.542 62.832 61.300 -0.017 0.000 1.357 381 I CB -0.310 37.652 38.000 -0.063 0.000 1.051 381 I HN 0.281 nan 8.210 nan 0.000 0.409 382 D N 0.887 121.328 120.400 0.069 0.000 2.117 382 D HA -0.184 4.451 4.640 -0.009 0.000 0.197 382 D C 2.335 178.711 176.300 0.125 0.000 0.987 382 D CA 1.515 55.622 54.000 0.179 0.000 0.829 382 D CB 0.032 40.968 40.800 0.226 0.000 0.961 382 D HN 0.118 nan 8.370 nan 0.000 0.460 383 R N -0.074 120.474 120.500 0.080 0.000 2.081 383 R HA -0.043 4.292 4.340 -0.009 0.000 0.235 383 R C 2.382 178.714 176.300 0.053 0.000 1.131 383 R CA 1.259 57.395 56.100 0.060 0.000 0.960 383 R CB -0.355 29.973 30.300 0.047 0.000 0.856 383 R HN 0.172 nan 8.270 nan 0.000 0.436 384 A N 1.100 123.947 122.820 0.045 0.000 1.902 384 A HA -0.122 4.193 4.320 -0.009 0.000 0.217 384 A C 2.137 179.747 177.584 0.043 0.000 1.181 384 A CA 1.190 53.248 52.037 0.035 0.000 0.623 384 A CB -0.455 18.557 19.000 0.020 0.000 0.818 384 A HN 0.183 nan 8.150 nan 0.000 0.443 385 L N -1.051 120.210 121.223 0.063 0.000 2.179 385 L HA -0.060 4.274 4.340 -0.009 0.000 0.208 385 L C 2.434 179.357 176.870 0.088 0.000 1.096 385 L CA 0.640 55.531 54.840 0.085 0.000 0.779 385 L CB -0.399 41.745 42.059 0.141 0.000 0.922 385 L HN 0.353 nan 8.230 nan 0.000 0.443 386 L N -0.779 120.496 121.223 0.086 0.000 2.102 386 L HA -0.067 4.267 4.340 -0.009 0.000 0.202 386 L C 2.279 179.173 176.870 0.041 0.000 1.076 386 L CA 1.038 55.914 54.840 0.060 0.000 0.761 386 L CB -0.205 41.887 42.059 0.055 0.000 0.921 386 L HN 0.202 nan 8.230 nan 0.000 0.444 387 E N -0.199 120.025 120.200 0.039 0.000 2.318 387 E HA 0.185 4.530 4.350 -0.009 0.000 0.193 387 E C 0.840 177.456 176.600 0.027 0.000 0.998 387 E CA 0.420 56.838 56.400 0.030 0.000 0.859 387 E CB 0.311 30.028 29.700 0.029 0.000 0.812 387 E HN 0.427 nan 8.360 nan 0.000 0.492 388 G N 2.300 111.118 108.800 0.030 0.000 2.712 388 G HA2 -0.167 3.787 3.960 -0.009 0.000 0.683 388 G HA3 -0.167 3.787 3.960 -0.009 0.000 0.683 388 G C -2.756 172.158 174.900 0.023 0.000 1.320 388 G CA -0.696 44.419 45.100 0.026 0.000 0.847 388 G HN -0.032 nan 8.290 nan 0.000 0.553 389 P HA 0.485 nan 4.420 nan 0.000 0.272 389 P C -0.076 177.235 177.300 0.019 0.000 1.223 389 P CA 0.624 63.736 63.100 0.019 0.000 0.784 389 P CB 1.454 33.164 31.700 0.017 0.000 0.923 390 S N -1.853 113.858 115.700 0.019 0.000 2.547 390 S HA 0.522 4.986 4.470 -0.009 0.000 0.270 390 S C 1.008 175.620 174.600 0.019 0.000 1.150 390 S CA -0.119 58.092 58.200 0.019 0.000 0.850 390 S CB 0.790 64.002 63.200 0.020 0.000 1.118 390 S HN 0.354 nan 8.310 nan 0.000 0.461 391 E N 1.451 121.662 120.200 0.018 0.000 2.077 391 E HA 0.032 4.376 4.350 -0.009 0.000 0.193 391 E C 2.230 178.843 176.600 0.021 0.000 0.989 391 E CA 2.171 58.583 56.400 0.019 0.000 0.800 391 E CB -1.341 28.369 29.700 0.017 0.000 0.746 391 E HN 1.280 nan 8.360 nan 0.000 0.452 392 A N 0.137 122.970 122.820 0.021 0.000 1.883 392 A HA 0.046 4.361 4.320 -0.009 0.000 0.217 392 A C 2.463 180.064 177.584 0.027 0.000 1.186 392 A CA 1.875 53.925 52.037 0.023 0.000 0.624 392 A CB -0.473 18.540 19.000 0.022 0.000 0.822 392 A HN 0.581 nan 8.150 nan 0.000 0.444 393 L N -0.432 120.807 121.223 0.027 0.000 2.056 393 L HA -0.058 4.277 4.340 -0.009 0.000 0.207 393 L C 2.383 179.272 176.870 0.032 0.000 1.078 393 L CA 2.369 57.227 54.840 0.030 0.000 0.749 393 L CB -0.714 41.362 42.059 0.028 0.000 0.901 393 L HN 0.412 nan 8.230 nan 0.000 0.433 394 R N -0.016 120.501 120.500 0.029 0.000 2.091 394 R HA -0.145 4.190 4.340 -0.009 0.000 0.238 394 R C 2.028 178.348 176.300 0.034 0.000 1.136 394 R CA 1.608 57.726 56.100 0.030 0.000 0.959 394 R CB -0.416 29.899 30.300 0.025 0.000 0.856 394 R HN 0.408 nan 8.270 nan 0.000 0.437 395 E N 0.251 120.471 120.200 0.032 0.000 2.152 395 E HA -0.165 4.180 4.350 -0.009 0.000 0.192 395 E C 1.716 178.341 176.600 0.041 0.000 0.983 395 E CA 1.002 57.422 56.400 0.034 0.000 0.818 395 E CB -0.149 29.567 29.700 0.028 0.000 0.758 395 E HN 0.595 nan 8.360 nan 0.000 0.467 396 E N 0.738 120.963 120.200 0.043 0.000 2.072 396 E HA -0.118 4.227 4.350 -0.009 0.000 0.191 396 E C 2.053 178.693 176.600 0.067 0.000 0.985 396 E CA 0.826 57.257 56.400 0.052 0.000 0.801 396 E CB 0.273 30.003 29.700 0.049 0.000 0.750 396 E HN -0.019 nan 8.360 nan 0.000 0.452 397 V N 1.185 121.137 119.914 0.062 0.000 2.358 397 V HA -0.234 3.881 4.120 -0.009 0.000 0.246 397 V C 2.585 178.730 176.094 0.084 0.000 1.047 397 V CA 2.002 64.346 62.300 0.073 0.000 1.035 397 V CB -0.581 31.273 31.823 0.052 0.000 0.658 397 V HN 0.277 nan 8.190 nan 0.000 0.452 398 R N -0.034 120.506 120.500 0.066 0.000 2.083 398 R HA -0.163 4.171 4.340 -0.009 0.000 0.237 398 R C 2.581 178.924 176.300 0.073 0.000 1.137 398 R CA 1.679 57.817 56.100 0.064 0.000 0.951 398 R CB -0.174 30.154 30.300 0.046 0.000 0.851 398 R HN 0.435 nan 8.270 nan 0.000 0.434 399 R N 0.110 120.651 120.500 0.068 0.000 2.081 399 R HA -0.151 4.184 4.340 -0.009 0.000 0.235 399 R C 2.352 178.710 176.300 0.098 0.000 1.131 399 R CA 1.254 57.393 56.100 0.065 0.000 0.960 399 R CB -0.457 29.874 30.300 0.052 0.000 0.856 399 R HN 0.189 nan 8.270 nan 0.000 0.436 400 L N 0.795 122.101 121.223 0.138 0.000 2.046 400 L HA -0.097 4.238 4.340 -0.009 0.000 0.208 400 L C 2.280 179.343 176.870 0.322 0.000 1.077 400 L CA 1.880 56.857 54.840 0.228 0.000 0.747 400 L CB -0.619 41.587 42.059 0.245 0.000 0.896 400 L HN 0.121 nan 8.230 nan 0.000 0.432 401 A N -0.588 122.380 122.820 0.247 0.000 1.877 401 A HA -0.184 4.130 4.320 -0.009 0.000 0.216 401 A C 2.255 179.945 177.584 0.176 0.000 1.186 401 A CA 1.986 54.170 52.037 0.245 0.000 0.620 401 A CB -0.965 18.129 19.000 0.157 0.000 0.822 401 A HN 0.476 nan 8.150 nan 0.000 0.443 402 L N -0.783 120.504 121.223 0.106 0.000 2.191 402 L HA -0.174 4.160 4.340 -0.009 0.000 0.212 402 L C 2.799 179.676 176.870 0.012 0.000 1.103 402 L CA 0.842 55.709 54.840 0.046 0.000 0.769 402 L CB -0.370 41.706 42.059 0.029 0.000 0.908 402 L HN 0.447 nan 8.230 nan 0.000 0.438 403 A N -2.001 120.829 122.820 0.017 0.000 2.206 403 A HA -0.065 4.249 4.320 -0.009 0.000 0.211 403 A C 0.693 178.057 177.584 -0.367 0.000 1.158 403 A CA 0.528 52.483 52.037 -0.137 0.000 0.761 403 A CB -0.405 18.511 19.000 -0.139 0.000 0.801 403 A HN 0.406 nan 8.150 nan 0.000 0.473 404 H N 0.602 119.596 119.070 -0.128 0.000 2.418 404 H HA 0.209 4.760 4.556 -0.009 0.000 0.238 404 H C -2.758 172.517 175.328 -0.087 0.000 1.403 404 H CA -1.863 54.081 56.048 -0.173 0.000 1.419 404 H CB 0.426 29.991 29.762 -0.329 0.000 1.463 404 H HN 0.313 nan 8.280 nan 0.000 0.515 405 P HA -0.070 nan 4.420 nan 0.000 0.265 405 P C 0.421 177.677 177.300 -0.073 0.000 1.187 405 P CA 0.168 63.236 63.100 -0.053 0.000 0.766 405 P CB 1.153 32.818 31.700 -0.059 0.000 0.820 406 M N 3.310 122.826 119.600 -0.139 0.000 2.198 406 M HA 0.219 4.694 4.480 -0.009 0.000 0.315 406 M C -1.372 174.865 176.300 -0.105 0.000 1.134 406 M CA -1.320 53.844 55.300 -0.227 0.000 1.171 406 M CB -0.764 31.634 32.600 -0.336 0.000 1.413 406 M HN 0.332 nan 8.290 nan 0.000 0.467 407 P HA 0.000 nan 4.420 nan 0.000 0.216 407 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 407 P CB 0.000 31.723 31.700 0.038 0.000 0.726