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 1rt5_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFXXXXXGIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT TXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.629 176.600 0.048 0.000 1.382 6 E CA 0.000 56.425 56.400 0.042 0.000 0.976 6 E CB 0.000 29.720 29.700 0.033 0.000 0.812 7 T N -1.729 112.856 114.554 0.051 0.000 2.855 7 T HA 0.576 4.929 4.350 0.004 0.000 0.281 7 T C 0.399 175.128 174.700 0.049 0.000 1.007 7 T CA -0.825 61.309 62.100 0.057 0.000 1.009 7 T CB 1.565 70.475 68.868 0.071 0.000 0.983 7 T HN 0.266 nan 8.240 nan 0.000 0.455 8 V N 1.569 121.509 119.914 0.044 0.000 2.530 8 V HA 0.543 4.665 4.120 0.004 0.000 0.282 8 V C -2.433 173.693 176.094 0.053 0.000 1.048 8 V CA -2.048 60.274 62.300 0.037 0.000 0.997 8 V CB 0.372 32.203 31.823 0.013 0.000 0.987 8 V HN 0.865 nan 8.190 nan 0.000 0.477 9 P HA 0.261 nan 4.420 nan 0.000 0.275 9 P C -0.520 176.824 177.300 0.073 0.000 1.276 9 P CA 0.011 63.154 63.100 0.072 0.000 0.782 9 P CB 1.088 32.830 31.700 0.069 0.000 0.851 10 V N 4.529 124.477 119.914 0.056 0.000 2.539 10 V HA 0.450 4.573 4.120 0.004 0.000 0.292 10 V C 0.636 176.778 176.094 0.079 0.000 1.045 10 V CA -0.441 61.860 62.300 0.001 0.000 0.945 10 V CB 1.683 33.361 31.823 -0.242 0.000 0.993 10 V HN 0.464 nan 8.190 nan 0.000 0.464 11 K N 2.596 123.049 120.400 0.087 0.000 2.444 11 K HA 0.673 4.996 4.320 0.004 0.000 0.252 11 K C -1.256 175.437 176.600 0.155 0.000 0.993 11 K CA -0.927 55.462 56.287 0.170 0.000 0.847 11 K CB 2.652 35.209 32.500 0.096 0.000 1.340 11 K HN 0.445 nan 8.250 nan 0.000 0.446 12 L N 1.860 123.167 121.223 0.140 0.000 2.399 12 L HA 0.316 4.658 4.340 0.004 0.000 0.266 12 L C 0.504 177.372 176.870 -0.004 0.000 1.114 12 L CA -0.567 54.295 54.840 0.037 0.000 0.804 12 L CB 0.653 42.643 42.059 -0.116 0.000 1.146 12 L HN 0.383 nan 8.230 nan 0.000 0.451 13 K N 2.540 122.921 120.400 -0.031 0.000 2.469 13 K HA 0.079 4.402 4.320 0.004 0.000 0.274 13 K C -2.151 174.433 176.600 -0.026 0.000 0.983 13 K CA -1.272 54.990 56.287 -0.041 0.000 0.974 13 K CB -0.057 32.414 32.500 -0.047 0.000 0.913 13 K HN 0.343 nan 8.250 nan 0.000 0.493 14 P HA -0.157 nan 4.420 nan 0.000 0.261 14 P C 0.671 177.967 177.300 -0.006 0.000 1.173 14 P CA 0.915 64.011 63.100 -0.006 0.000 0.760 14 P CB 0.539 32.235 31.700 -0.006 0.000 0.783 15 G N 2.107 110.909 108.800 0.003 0.000 2.284 15 G HA2 -0.243 3.720 3.960 0.004 0.000 0.247 15 G HA3 -0.243 3.720 3.960 0.004 0.000 0.247 15 G C 0.424 175.324 174.900 0.000 0.000 1.012 15 G CA 0.066 45.169 45.100 0.005 0.000 0.618 15 G HN 0.462 nan 8.290 nan 0.000 0.521 16 M N 0.561 120.151 119.600 -0.017 0.000 2.157 16 M HA 0.560 5.043 4.480 0.004 0.000 0.304 16 M C 0.159 176.428 176.300 -0.052 0.000 1.171 16 M CA 0.121 55.400 55.300 -0.034 0.000 1.157 16 M CB 0.544 33.110 32.600 -0.057 0.000 1.403 16 M HN 0.262 nan 8.290 nan 0.000 0.473 17 D N -0.812 119.551 120.400 -0.062 0.000 2.531 17 D HA 0.573 5.216 4.640 0.004 0.000 0.244 17 D C -0.499 175.689 176.300 -0.188 0.000 1.090 17 D CA -0.207 53.760 54.000 -0.055 0.000 0.989 17 D CB 1.678 42.538 40.800 0.100 0.000 1.433 17 D HN 0.678 nan 8.370 nan 0.000 0.492 18 G N 0.737 109.334 108.800 -0.338 0.000 2.594 18 G HA2 0.357 4.320 3.960 0.004 0.000 0.243 18 G HA3 0.357 4.320 3.960 0.004 0.000 0.243 18 G C -2.172 172.732 174.900 0.005 0.000 1.229 18 G CA -0.768 43.981 45.100 -0.584 0.000 0.843 18 G HN 0.400 nan 8.290 nan 0.000 0.578 19 P HA 0.184 nan 4.420 nan 0.000 0.271 19 P C -0.749 176.698 177.300 0.245 0.000 1.216 19 P CA 0.065 63.245 63.100 0.133 0.000 0.776 19 P CB 1.001 32.769 31.700 0.113 0.000 0.881 20 K N 1.817 122.325 120.400 0.180 0.000 3.206 20 K HA 0.287 4.610 4.320 0.004 0.000 0.180 20 K C -0.586 176.079 176.600 0.107 0.000 1.088 20 K CA -0.509 55.866 56.287 0.147 0.000 0.872 20 K CB 0.963 33.530 32.500 0.111 0.000 0.976 20 K HN 0.216 nan 8.250 nan 0.000 0.564 21 V N 1.603 121.585 119.914 0.113 0.000 2.498 21 V HA 0.160 4.283 4.120 0.004 0.000 0.279 21 V C 0.451 176.600 176.094 0.090 0.000 1.048 21 V CA -0.658 61.708 62.300 0.110 0.000 0.967 21 V CB 0.885 32.785 31.823 0.129 0.000 0.988 21 V HN 0.338 nan 8.190 nan 0.000 0.473 22 K N 2.825 123.285 120.400 0.098 0.000 2.326 22 K HA 0.271 4.594 4.320 0.004 0.000 0.275 22 K C -0.027 176.621 176.600 0.081 0.000 1.018 22 K CA -0.412 55.923 56.287 0.079 0.000 0.962 22 K CB 0.578 33.129 32.500 0.085 0.000 0.953 22 K HN 0.638 nan 8.250 nan 0.000 0.475 23 Q N 2.845 122.652 119.800 0.012 0.000 2.314 23 Q HA 0.074 4.417 4.340 0.004 0.000 0.258 23 Q C -1.418 174.597 176.000 0.026 0.000 0.954 23 Q CA -0.249 55.501 55.803 -0.089 0.000 0.890 23 Q CB 0.434 29.103 28.738 -0.115 0.000 1.210 23 Q HN 0.441 nan 8.270 nan 0.000 0.410 24 W N 4.298 125.594 121.300 -0.006 0.000 2.251 24 W HA 0.599 5.262 4.660 0.005 0.000 0.329 24 W C -2.232 174.250 176.519 -0.062 0.000 1.234 24 W CA -2.526 54.794 57.345 -0.043 0.000 1.228 24 W CB -0.425 28.992 29.460 -0.071 0.000 1.135 24 W HN 0.513 nan 8.180 nan 0.000 0.576 25 P HA 0.077 nan 4.420 nan 0.000 0.266 25 P C -0.725 176.618 177.300 0.072 0.000 1.195 25 P CA 0.269 63.407 63.100 0.063 0.000 0.768 25 P CB 1.128 32.843 31.700 0.026 0.000 0.838 26 L N 1.864 123.092 121.223 0.008 0.000 2.319 26 L HA 0.475 4.817 4.340 0.004 0.000 0.267 26 L C 1.185 178.035 176.870 -0.033 0.000 1.011 26 L CA -0.886 53.949 54.840 -0.008 0.000 0.818 26 L CB 1.840 43.869 42.059 -0.049 0.000 1.316 26 L HN 0.357 nan 8.230 nan 0.000 0.432 27 T N -3.476 111.052 114.554 -0.043 0.000 2.868 27 T HA 0.102 4.454 4.350 0.004 0.000 0.292 27 T C 0.849 175.508 174.700 -0.068 0.000 1.028 27 T CA -0.489 61.587 62.100 -0.041 0.000 1.059 27 T CB 1.591 70.447 68.868 -0.019 0.000 0.991 27 T HN 0.783 nan 8.240 nan 0.000 0.531 28 E N 0.718 120.888 120.200 -0.049 0.000 2.048 28 E HA -0.322 4.031 4.350 0.004 0.000 0.202 28 E C 1.951 178.492 176.600 -0.098 0.000 1.021 28 E CA 1.932 58.297 56.400 -0.059 0.000 0.825 28 E CB -0.217 29.464 29.700 -0.031 0.000 0.756 28 E HN 0.926 nan 8.360 nan 0.000 0.454 29 E N 0.677 120.828 120.200 -0.082 0.000 2.113 29 E HA -0.323 4.030 4.350 0.004 0.000 0.210 29 E C 1.920 178.308 176.600 -0.354 0.000 1.040 29 E CA 2.570 58.900 56.400 -0.115 0.000 0.847 29 E CB -0.247 29.454 29.700 0.003 0.000 0.755 29 E HN 0.384 nan 8.360 nan 0.000 0.459 30 K N -0.329 119.820 120.400 -0.417 0.000 2.400 30 K HA 0.044 4.367 4.320 0.004 0.000 0.194 30 K C 2.160 178.529 176.600 -0.385 0.000 1.033 30 K CA 0.777 56.679 56.287 -0.641 0.000 1.021 30 K CB 0.012 32.157 32.500 -0.592 0.000 0.808 30 K HN 0.253 nan 8.250 nan 0.000 0.505 31 I N 1.872 122.300 120.570 -0.235 0.000 2.286 31 I HA -0.179 3.994 4.170 0.004 0.000 0.245 31 I C 2.195 178.221 176.117 -0.152 0.000 1.104 31 I CA 1.126 62.334 61.300 -0.155 0.000 1.397 31 I CB -0.117 37.823 38.000 -0.100 0.000 1.072 31 I HN 0.151 nan 8.210 nan 0.000 0.417 32 K N 1.101 121.403 120.400 -0.163 0.000 2.009 32 K HA -0.186 4.137 4.320 0.004 0.000 0.210 32 K C 2.294 178.795 176.600 -0.164 0.000 1.049 32 K CA 1.691 57.899 56.287 -0.131 0.000 0.929 32 K CB -0.356 32.079 32.500 -0.110 0.000 0.714 32 K HN 0.287 nan 8.250 nan 0.000 0.440 33 A N 1.449 124.090 122.820 -0.298 0.000 1.917 33 A HA -0.192 4.130 4.320 0.004 0.000 0.219 33 A C 2.129 179.590 177.584 -0.205 0.000 1.182 33 A CA 1.517 53.352 52.037 -0.337 0.000 0.633 33 A CB -0.712 17.779 19.000 -0.849 0.000 0.819 33 A HN 0.202 nan 8.150 nan 0.000 0.448 34 L N -0.896 120.205 121.223 -0.203 0.000 2.109 34 L HA -0.116 4.226 4.340 0.004 0.000 0.207 34 L C 2.532 179.374 176.870 -0.047 0.000 1.086 34 L CA 0.769 55.541 54.840 -0.113 0.000 0.760 34 L CB -0.481 41.520 42.059 -0.097 0.000 0.910 34 L HN 0.253 nan 8.230 nan 0.000 0.437 35 V N 0.151 120.041 119.914 -0.040 0.000 2.287 35 V HA -0.333 3.789 4.120 0.004 0.000 0.248 35 V C 2.485 178.572 176.094 -0.011 0.000 1.053 35 V CA 2.134 64.436 62.300 0.004 0.000 1.027 35 V CB -0.440 31.375 31.823 -0.012 0.000 0.646 35 V HN 0.519 nan 8.190 nan 0.000 0.447 36 E N 0.090 120.268 120.200 -0.036 0.000 2.012 36 E HA -0.243 4.110 4.350 0.004 0.000 0.197 36 E C 2.242 178.815 176.600 -0.046 0.000 1.007 36 E CA 2.065 58.445 56.400 -0.033 0.000 0.816 36 E CB -0.239 29.445 29.700 -0.028 0.000 0.762 36 E HN 0.572 nan 8.360 nan 0.000 0.451 37 I N 0.709 121.247 120.570 -0.054 0.000 2.194 37 I HA -0.384 3.788 4.170 0.004 0.000 0.246 37 I C 2.649 178.688 176.117 -0.130 0.000 1.093 37 I CA 1.031 62.287 61.300 -0.073 0.000 1.355 37 I CB -0.301 37.660 38.000 -0.064 0.000 1.046 37 I HN 0.391 nan 8.210 nan 0.000 0.413 38 C N 0.387 119.606 119.300 -0.135 0.000 2.457 38 C HA -0.119 4.344 4.460 0.004 0.000 0.278 38 C C 3.134 177.958 174.990 -0.277 0.000 1.309 38 C CA 1.534 60.389 59.018 -0.272 0.000 1.735 38 C CB -1.164 26.427 27.740 -0.250 0.000 1.992 38 C HN 0.635 nan 8.230 nan 0.000 0.493 39 T N -0.619 113.873 114.554 -0.104 0.000 2.746 39 T HA -0.240 4.113 4.350 0.004 0.000 0.267 39 T C 1.601 176.246 174.700 -0.092 0.000 1.039 39 T CA 1.832 63.900 62.100 -0.052 0.000 1.142 39 T CB -0.434 68.430 68.868 -0.008 0.000 0.866 39 T HN 0.695 nan 8.240 nan 0.000 0.444 40 E N 0.869 121.009 120.200 -0.100 0.000 2.031 40 E HA -0.098 4.255 4.350 0.004 0.000 0.193 40 E C 2.304 178.819 176.600 -0.142 0.000 0.994 40 E CA 1.166 57.508 56.400 -0.097 0.000 0.800 40 E CB -0.277 29.375 29.700 -0.079 0.000 0.752 40 E HN 0.551 nan 8.360 nan 0.000 0.447 41 M N 0.361 119.834 119.600 -0.212 0.000 2.279 41 M HA -0.165 4.317 4.480 0.004 0.000 0.264 41 M C 2.288 178.426 176.300 -0.270 0.000 1.062 41 M CA 1.331 56.456 55.300 -0.290 0.000 1.099 41 M CB -0.168 32.184 32.600 -0.413 0.000 1.394 41 M HN 0.170 nan 8.290 nan 0.000 0.426 42 E N 0.912 120.960 120.200 -0.253 0.000 2.072 42 E HA -0.182 4.171 4.350 0.004 0.000 0.190 42 E C 1.828 178.367 176.600 -0.101 0.000 0.982 42 E CA 1.125 57.417 56.400 -0.179 0.000 0.803 42 E CB 0.186 29.818 29.700 -0.113 0.000 0.755 42 E HN 0.426 nan 8.360 nan 0.000 0.453 43 K N 0.554 120.902 120.400 -0.086 0.000 2.009 43 K HA -0.165 4.158 4.320 0.004 0.000 0.210 43 K C 1.955 178.521 176.600 -0.057 0.000 1.049 43 K CA 1.762 58.015 56.287 -0.056 0.000 0.929 43 K CB -0.086 32.386 32.500 -0.048 0.000 0.714 43 K HN 0.185 nan 8.250 nan 0.000 0.440 44 E N -0.441 119.713 120.200 -0.076 0.000 2.510 44 E HA -0.081 4.271 4.350 0.004 0.000 0.202 44 E C 0.846 177.411 176.600 -0.060 0.000 1.072 44 E CA 0.458 56.820 56.400 -0.064 0.000 0.883 44 E CB -0.023 29.629 29.700 -0.080 0.000 0.818 44 E HN 0.569 nan 8.360 nan 0.000 0.548 45 G N 1.726 110.483 108.800 -0.072 0.000 2.148 45 G HA2 -0.325 3.638 3.960 0.004 0.000 0.254 45 G HA3 -0.325 3.638 3.960 0.004 0.000 0.254 45 G C 0.950 175.809 174.900 -0.068 0.000 0.981 45 G CA 0.661 45.729 45.100 -0.054 0.000 0.670 45 G HN 0.167 nan 8.290 nan 0.000 0.528 46 K N -0.190 120.127 120.400 -0.138 0.000 2.103 46 K HA 0.139 4.462 4.320 0.004 0.000 0.204 46 K C 1.666 178.143 176.600 -0.206 0.000 1.052 46 K CA 1.664 57.843 56.287 -0.180 0.000 0.945 46 K CB -0.024 32.238 32.500 -0.395 0.000 0.722 46 K HN 0.889 nan 8.250 nan 0.000 0.443 47 I N -3.064 117.350 120.570 -0.261 0.000 3.145 47 I HA 0.439 4.611 4.170 0.004 0.000 0.313 47 I C -0.923 175.128 176.117 -0.109 0.000 1.122 47 I CA -1.006 60.146 61.300 -0.247 0.000 0.987 47 I CB 2.527 40.259 38.000 -0.446 0.000 1.236 47 I HN -0.312 nan 8.210 nan 0.000 0.453 48 S N 1.444 117.144 115.700 0.000 0.000 2.540 48 S HA 0.432 4.905 4.470 0.004 0.000 0.275 48 S C -0.923 173.757 174.600 0.133 0.000 1.123 48 S CA -0.998 57.246 58.200 0.073 0.000 0.907 48 S CB 1.901 65.111 63.200 0.017 0.000 1.081 48 S HN 0.459 nan 8.310 nan 0.000 0.476 49 K N 2.274 122.721 120.400 0.079 0.000 2.414 49 K HA 0.343 4.666 4.320 0.004 0.000 0.272 49 K C 0.103 176.623 176.600 -0.134 0.000 0.993 49 K CA 0.142 56.336 56.287 -0.155 0.000 0.964 49 K CB 0.117 32.508 32.500 -0.183 0.000 0.925 49 K HN 0.706 nan 8.250 nan 0.000 0.487 50 I N -2.714 117.740 120.570 -0.193 0.000 3.042 50 I HA 0.586 4.759 4.170 0.004 0.000 0.310 50 I C 0.307 176.338 176.117 -0.143 0.000 1.117 50 I CA -1.236 59.983 61.300 -0.136 0.000 1.003 50 I CB 2.089 40.018 38.000 -0.117 0.000 1.228 50 I HN 0.491 nan 8.210 nan 0.000 0.443 51 G N 1.026 109.762 108.800 -0.107 0.000 2.568 51 G HA2 0.553 4.516 3.960 0.004 0.000 0.293 51 G HA3 0.553 4.516 3.960 0.004 0.000 0.293 51 G C -1.812 173.029 174.900 -0.099 0.000 1.347 51 G CA -1.138 43.902 45.100 -0.101 0.000 1.039 51 G HN 0.583 nan 8.290 nan 0.000 0.523 52 P HA -0.049 nan 4.420 nan 0.000 0.222 52 P C 1.341 178.588 177.300 -0.089 0.000 1.153 52 P CA 0.964 64.012 63.100 -0.087 0.000 0.798 52 P CB 0.185 31.840 31.700 -0.075 0.000 0.796 53 E N 0.369 120.521 120.200 -0.080 0.000 2.331 53 E HA -0.166 4.187 4.350 0.004 0.000 0.199 53 E C 0.433 176.975 176.600 -0.098 0.000 1.008 53 E CA 0.741 57.094 56.400 -0.078 0.000 0.843 53 E CB -1.102 28.561 29.700 -0.061 0.000 0.761 53 E HN 0.191 nan 8.360 nan 0.000 0.507 54 N N 2.011 120.649 118.700 -0.103 0.000 2.439 54 N HA 0.104 4.847 4.740 0.004 0.000 0.249 54 N C -1.813 173.588 175.510 -0.181 0.000 1.003 54 N CA -2.295 50.685 53.050 -0.116 0.000 0.942 54 N CB 1.562 40.017 38.487 -0.053 0.000 1.115 54 N HN -0.147 nan 8.380 nan 0.000 0.505 55 P HA 0.062 nan 4.420 nan 0.000 0.251 55 P C -0.414 176.665 177.300 -0.369 0.000 1.223 55 P CA 0.214 63.089 63.100 -0.375 0.000 0.796 55 P CB 0.173 31.614 31.700 -0.431 0.000 1.068 56 Y N 0.865 121.178 120.300 0.022 0.000 2.314 56 Y HA 0.428 4.981 4.550 0.004 0.000 0.334 56 Y C 1.219 177.143 175.900 0.040 0.000 1.266 56 Y CA -0.181 57.948 58.100 0.049 0.000 1.391 56 Y CB 0.335 38.849 38.460 0.090 0.000 1.306 56 Y HN -0.075 nan 8.280 nan 0.000 0.558 57 N N -0.684 118.154 118.700 0.229 0.000 2.636 57 N HA 0.324 5.067 4.740 0.004 0.000 0.261 57 N C -1.990 173.604 175.510 0.139 0.000 1.195 57 N CA -0.340 52.800 53.050 0.151 0.000 0.902 57 N CB 1.973 40.508 38.487 0.079 0.000 1.627 57 N HN 0.653 nan 8.380 nan 0.000 0.491 58 T N 2.268 116.892 114.554 0.117 0.000 2.912 58 T HA 0.508 4.861 4.350 0.004 0.000 0.299 58 T C -2.818 171.849 174.700 -0.054 0.000 1.052 58 T CA -0.873 61.250 62.100 0.038 0.000 0.996 58 T CB 2.273 71.140 68.868 -0.002 0.000 1.070 58 T HN 0.307 nan 8.240 nan 0.000 0.465 59 P HA 0.414 nan 4.420 nan 0.000 0.274 59 P C -0.893 176.181 177.300 -0.378 0.000 1.231 59 P CA -0.495 62.352 63.100 -0.422 0.000 0.790 59 P CB 0.632 31.843 31.700 -0.813 0.000 0.951 60 V N -0.294 119.385 119.914 -0.392 0.000 3.130 60 V HA 0.926 5.049 4.120 0.004 0.000 0.310 60 V C -0.905 175.154 176.094 -0.059 0.000 1.158 60 V CA -0.904 61.264 62.300 -0.220 0.000 1.029 60 V CB 1.783 33.458 31.823 -0.246 0.000 1.057 60 V HN 0.620 nan 8.190 nan 0.000 0.436 61 F N -1.106 118.688 119.950 -0.259 0.000 2.900 61 F HA 0.983 5.513 4.527 0.005 0.000 0.321 61 F C -0.754 174.996 175.800 -0.083 0.000 1.160 61 F CA -0.963 56.935 58.000 -0.170 0.000 0.890 61 F CB 0.717 39.679 39.000 -0.064 0.000 1.334 61 F HN 1.071 nan 8.300 nan 0.000 0.459 62 A N 1.936 124.760 122.820 0.006 0.000 2.371 62 A HA 0.879 5.202 4.320 0.004 0.000 0.311 62 A C -1.084 176.727 177.584 0.379 0.000 1.068 62 A CA -0.614 51.437 52.037 0.024 0.000 0.744 62 A CB 1.291 20.219 19.000 -0.121 0.000 1.239 62 A HN 1.374 nan 8.150 nan 0.000 0.435 63 I N -1.571 119.213 120.570 0.358 0.000 3.002 63 I HA 0.713 4.886 4.170 0.004 0.000 0.310 63 I C -0.979 175.210 176.117 0.119 0.000 1.087 63 I CA -1.166 60.330 61.300 0.326 0.000 1.017 63 I CB 1.780 39.911 38.000 0.218 0.000 1.226 63 I HN 0.599 nan 8.210 nan 0.000 0.443 64 K N 2.696 123.005 120.400 -0.152 0.000 2.358 64 K HA 0.451 4.774 4.320 0.004 0.000 0.260 64 K C -0.489 176.005 176.600 -0.177 0.000 0.956 64 K CA -0.655 55.444 56.287 -0.314 0.000 0.834 64 K CB 2.213 34.332 32.500 -0.635 0.000 1.102 64 K HN 0.459 nan 8.250 nan 0.000 0.431 65 K N 1.958 122.274 120.400 -0.138 0.000 2.286 65 K HA 0.024 4.346 4.320 0.004 0.000 0.256 65 K C -0.377 176.156 176.600 -0.112 0.000 0.999 65 K CA 0.219 56.438 56.287 -0.114 0.000 0.908 65 K CB 0.411 32.852 32.500 -0.098 0.000 0.981 65 K HN 0.366 nan 8.250 nan 0.000 0.500 66 K N 2.202 122.545 120.400 -0.095 0.000 2.416 66 K HA -0.026 4.297 4.320 0.004 0.000 0.283 66 K C -0.451 176.109 176.600 -0.066 0.000 1.037 66 K CA 0.299 56.542 56.287 -0.074 0.000 0.995 66 K CB 0.277 32.739 32.500 -0.063 0.000 0.938 66 K HN 0.560 nan 8.250 nan 0.000 0.475 67 D N -0.033 120.330 120.400 -0.062 0.000 3.028 67 D HA -0.168 4.475 4.640 0.004 0.000 0.207 67 D C -0.747 175.515 176.300 -0.063 0.000 1.100 67 D CA 1.493 55.461 54.000 -0.053 0.000 0.995 67 D CB -0.751 40.026 40.800 -0.038 0.000 1.108 67 D HN 0.408 nan 8.370 nan 0.000 0.421 68 S N -0.659 114.989 115.700 -0.086 0.000 2.659 68 S HA 0.480 4.952 4.470 0.004 0.000 0.312 68 S C 0.530 175.047 174.600 -0.139 0.000 1.114 68 S CA -0.272 57.871 58.200 -0.094 0.000 1.063 68 S CB 0.938 64.087 63.200 -0.086 0.000 0.996 68 S HN 0.151 nan 8.310 nan 0.000 0.478 69 T N 2.229 116.704 114.554 -0.131 0.000 3.330 69 T HA 0.340 4.693 4.350 0.004 0.000 0.249 69 T C -0.048 174.536 174.700 -0.194 0.000 0.980 69 T CA -0.279 61.713 62.100 -0.180 0.000 0.920 69 T CB -0.556 68.238 68.868 -0.122 0.000 1.065 69 T HN 0.430 nan 8.240 nan 0.000 0.588 70 K N 0.999 121.295 120.400 -0.174 0.000 2.413 70 K HA 0.317 4.640 4.320 0.004 0.000 0.257 70 K C -0.933 175.615 176.600 -0.087 0.000 0.946 70 K CA -0.791 55.439 56.287 -0.094 0.000 0.823 70 K CB 1.489 33.972 32.500 -0.028 0.000 1.109 70 K HN 0.304 nan 8.250 nan 0.000 0.427 71 W N 2.538 123.825 121.300 -0.023 0.000 2.293 71 W HA 0.000 4.662 4.660 0.004 0.000 0.342 71 W C 0.857 177.353 176.519 -0.039 0.000 1.274 71 W CA 0.170 57.497 57.345 -0.030 0.000 1.290 71 W CB 0.399 29.842 29.460 -0.028 0.000 1.176 71 W HN 0.402 nan 8.180 nan 0.000 0.570 72 R N 3.770 124.428 120.500 0.264 0.000 2.532 72 R HA 0.257 4.600 4.340 0.004 0.000 0.297 72 R C -0.713 175.625 176.300 0.063 0.000 0.984 72 R CA -0.927 55.242 56.100 0.115 0.000 0.884 72 R CB 1.051 31.376 30.300 0.041 0.000 1.182 72 R HN 0.440 nan 8.270 nan 0.000 0.442 73 K N 4.594 124.996 120.400 0.003 0.000 2.368 73 K HA 0.170 4.493 4.320 0.004 0.000 0.282 73 K C -1.316 175.182 176.600 -0.170 0.000 1.035 73 K CA -0.361 55.864 56.287 -0.102 0.000 0.973 73 K CB 0.676 33.118 32.500 -0.097 0.000 0.957 73 K HN 0.428 nan 8.250 nan 0.000 0.474 74 L N 5.215 126.198 121.223 -0.400 0.000 2.410 74 L HA 0.416 4.759 4.340 0.004 0.000 0.270 74 L C -1.416 175.103 176.870 -0.585 0.000 0.983 74 L CA -0.675 53.868 54.840 -0.495 0.000 0.822 74 L CB 2.012 43.659 42.059 -0.687 0.000 1.285 74 L HN 0.419 nan 8.230 nan 0.000 0.409 75 V N 2.547 122.275 119.914 -0.310 0.000 2.769 75 V HA 0.473 4.595 4.120 0.004 0.000 0.312 75 V C -0.734 175.257 176.094 -0.173 0.000 1.058 75 V CA -0.716 61.360 62.300 -0.373 0.000 0.952 75 V CB 1.833 33.214 31.823 -0.738 0.000 1.019 75 V HN 0.752 nan 8.190 nan 0.000 0.445 76 D N 1.370 121.686 120.400 -0.139 0.000 2.499 76 D HA 0.306 4.949 4.640 0.004 0.000 0.225 76 D C 0.076 176.349 176.300 -0.045 0.000 1.124 76 D CA -0.317 53.751 54.000 0.113 0.000 0.938 76 D CB 0.374 41.385 40.800 0.352 0.000 1.014 76 D HN 0.348 nan 8.370 nan 0.000 0.517 77 F N 1.685 121.754 119.950 0.199 0.000 2.797 77 F HA 0.223 4.753 4.527 0.005 0.000 0.302 77 F C 2.170 178.077 175.800 0.179 0.000 1.130 77 F CA -0.149 57.960 58.000 0.182 0.000 1.387 77 F CB 0.019 39.152 39.000 0.222 0.000 1.107 77 F HN 0.204 nan 8.300 nan 0.000 0.577 78 R N 0.314 120.986 120.500 0.286 0.000 2.159 78 R HA -0.289 4.054 4.340 0.004 0.000 0.249 78 R C 2.050 178.447 176.300 0.161 0.000 1.136 78 R CA 2.156 58.364 56.100 0.180 0.000 0.951 78 R CB -0.504 29.832 30.300 0.060 0.000 0.876 78 R HN 0.172 nan 8.270 nan 0.000 0.440 79 E N 0.727 121.021 120.200 0.156 0.000 2.051 79 E HA -0.168 4.185 4.350 0.004 0.000 0.192 79 E C 1.767 178.459 176.600 0.153 0.000 0.991 79 E CA 0.944 57.421 56.400 0.127 0.000 0.799 79 E CB -0.232 29.538 29.700 0.117 0.000 0.748 79 E HN 0.138 nan 8.360 nan 0.000 0.449 80 L N 0.966 122.332 121.223 0.237 0.000 2.017 80 L HA -0.158 4.185 4.340 0.004 0.000 0.208 80 L C 1.621 178.667 176.870 0.293 0.000 1.073 80 L CA 1.862 56.851 54.840 0.248 0.000 0.745 80 L CB -0.931 41.330 42.059 0.336 0.000 0.894 80 L HN 0.125 nan 8.230 nan 0.000 0.432 81 N N 0.187 119.091 118.700 0.341 0.000 2.094 81 N HA -0.220 4.522 4.740 0.004 0.000 0.191 81 N C 1.736 177.327 175.510 0.134 0.000 1.023 81 N CA 1.577 54.781 53.050 0.257 0.000 0.857 81 N CB -0.286 38.327 38.487 0.211 0.000 1.013 81 N HN 0.460 nan 8.380 nan 0.000 0.426 82 K N 0.470 120.936 120.400 0.110 0.000 2.211 82 K HA 0.006 4.328 4.320 0.004 0.000 0.203 82 K C 1.717 178.337 176.600 0.034 0.000 1.050 82 K CA 0.833 57.151 56.287 0.052 0.000 0.945 82 K CB 0.027 32.551 32.500 0.040 0.000 0.732 82 K HN 0.244 nan 8.250 nan 0.000 0.451 83 R N 0.022 120.554 120.500 0.055 0.000 2.280 83 R HA 0.075 4.418 4.340 0.004 0.000 0.195 83 R C 0.383 176.705 176.300 0.036 0.000 0.935 83 R CA 0.185 56.296 56.100 0.018 0.000 1.033 83 R CB 0.356 30.646 30.300 -0.018 0.000 0.964 83 R HN -0.066 nan 8.270 nan 0.000 0.489 84 T N 2.968 117.586 114.554 0.107 0.000 2.851 84 T HA 0.030 4.383 4.350 0.004 0.000 0.298 84 T C 0.075 174.721 174.700 -0.090 0.000 0.977 84 T CA -0.231 61.946 62.100 0.128 0.000 1.126 84 T CB 0.989 70.050 68.868 0.322 0.000 0.916 84 T HN 0.243 nan 8.240 nan 0.000 0.529 85 Q N 2.854 122.551 119.800 -0.172 0.000 2.428 85 Q HA 0.153 4.496 4.340 0.004 0.000 0.276 85 Q C -0.763 174.795 176.000 -0.737 0.000 1.059 85 Q CA -0.056 55.542 55.803 -0.341 0.000 0.923 85 Q CB 0.288 28.846 28.738 -0.300 0.000 1.283 85 Q HN 0.501 nan 8.270 nan 0.000 0.447 86 D N 0.485 120.509 120.400 -0.626 0.000 2.388 86 D HA 0.481 5.124 4.640 0.004 0.000 0.254 86 D C -0.886 174.891 176.300 -0.872 0.000 1.111 86 D CA -0.245 53.321 54.000 -0.724 0.000 0.993 86 D CB 0.615 41.248 40.800 -0.279 0.000 1.118 86 D HN 0.413 nan 8.370 nan 0.000 0.502 94 I N 1.079 121.683 120.570 0.056 0.000 7.627 94 I HA -0.120 4.053 4.170 0.004 0.000 0.126 94 I C -1.916 174.292 176.117 0.152 0.000 1.803 94 I CA -0.127 61.231 61.300 0.097 0.000 2.130 94 I CB -1.094 36.963 38.000 0.095 0.000 3.611 94 I HN 0.309 nan 8.210 nan 0.000 0.197 95 P HA 0.548 nan 4.420 nan 0.000 0.304 95 P C -1.177 176.320 177.300 0.328 0.000 1.365 95 P CA -0.411 62.810 63.100 0.202 0.000 0.935 95 P CB 1.656 33.436 31.700 0.133 0.000 1.091 96 H N 3.411 122.558 119.070 0.129 0.000 2.589 96 H HA 0.541 5.100 4.556 0.005 0.000 0.335 96 H C -2.277 172.989 175.328 -0.102 0.000 1.019 96 H CA -1.433 54.598 56.048 -0.029 0.000 1.213 96 H CB 1.239 30.965 29.762 -0.060 0.000 1.472 96 H HN 0.292 nan 8.280 nan 0.000 0.508 97 P HA 0.345 nan 4.420 nan 0.000 0.290 97 P C -0.591 176.298 177.300 -0.685 0.000 1.283 97 P CA -0.842 61.962 63.100 -0.494 0.000 0.869 97 P CB 2.061 33.591 31.700 -0.283 0.000 1.100 98 A N 1.302 123.899 122.820 -0.372 0.000 2.411 98 A HA 0.383 4.706 4.320 0.004 0.000 0.251 98 A C 1.597 179.043 177.584 -0.230 0.000 1.317 98 A CA 0.548 52.408 52.037 -0.294 0.000 0.904 98 A CB -0.947 17.956 19.000 -0.162 0.000 0.993 98 A HN 0.676 nan 8.150 nan 0.000 0.504 99 G N 0.623 109.282 108.800 -0.235 0.000 2.439 99 G HA2 -0.049 3.914 3.960 0.004 0.000 0.212 99 G HA3 -0.049 3.914 3.960 0.004 0.000 0.212 99 G C 1.431 176.237 174.900 -0.157 0.000 1.199 99 G CA 0.797 45.800 45.100 -0.160 0.000 0.807 99 G HN 0.823 nan 8.290 nan 0.000 0.537 100 L N -0.828 120.295 121.223 -0.167 0.000 2.447 100 L HA 0.211 4.554 4.340 0.004 0.000 0.225 100 L C 2.323 179.075 176.870 -0.197 0.000 1.148 100 L CA 1.479 56.235 54.840 -0.140 0.000 0.808 100 L CB -0.277 41.733 42.059 -0.082 0.000 0.928 100 L HN 0.101 nan 8.230 nan 0.000 0.448 101 K N 0.975 121.242 120.400 -0.222 0.000 2.148 101 K HA -0.085 4.237 4.320 0.004 0.000 0.204 101 K C 1.763 178.219 176.600 -0.239 0.000 1.050 101 K CA 1.551 57.691 56.287 -0.245 0.000 0.942 101 K CB 0.130 32.487 32.500 -0.238 0.000 0.724 101 K HN 0.445 nan 8.250 nan 0.000 0.446 102 K N -0.130 120.157 120.400 -0.189 0.000 2.361 102 K HA 0.051 4.374 4.320 0.004 0.000 0.194 102 K C 0.135 176.641 176.600 -0.156 0.000 1.032 102 K CA -0.074 56.118 56.287 -0.159 0.000 1.048 102 K CB 0.471 32.902 32.500 -0.116 0.000 0.842 102 K HN -0.169 nan 8.250 nan 0.000 0.526 103 K N 1.832 122.135 120.400 -0.161 0.000 2.440 103 K HA -0.020 4.302 4.320 0.004 0.000 0.270 103 K C 0.864 177.371 176.600 -0.155 0.000 0.980 103 K CA 0.478 56.681 56.287 -0.139 0.000 0.953 103 K CB 0.456 32.885 32.500 -0.119 0.000 0.925 103 K HN -0.125 nan 8.250 nan 0.000 0.497 104 K N 0.044 120.367 120.400 -0.127 0.000 2.155 104 K HA 0.044 4.367 4.320 0.004 0.000 0.203 104 K C -0.374 176.214 176.600 -0.021 0.000 1.052 104 K CA 0.809 57.033 56.287 -0.106 0.000 0.948 104 K CB 0.310 32.747 32.500 -0.105 0.000 0.728 104 K HN 0.492 nan 8.250 nan 0.000 0.448 105 S N -0.526 115.105 115.700 -0.116 0.000 2.533 105 S HA 0.431 4.903 4.470 0.004 0.000 0.271 105 S C -1.380 173.086 174.600 -0.223 0.000 1.143 105 S CA -0.903 57.212 58.200 -0.142 0.000 0.891 105 S CB 2.619 65.658 63.200 -0.269 0.000 1.105 105 S HN -0.114 nan 8.310 nan 0.000 0.468 106 V N 1.676 121.531 119.914 -0.099 0.000 2.962 106 V HA 0.762 4.884 4.120 0.004 0.000 0.313 106 V C -0.687 175.503 176.094 0.160 0.000 1.099 106 V CA -0.579 61.759 62.300 0.064 0.000 0.971 106 V CB 2.536 34.399 31.823 0.065 0.000 1.028 106 V HN 0.937 nan 8.190 nan 0.000 0.430 107 T N 2.190 116.880 114.554 0.225 0.000 2.879 107 T HA 0.551 4.904 4.350 0.004 0.000 0.290 107 T C -0.644 174.118 174.700 0.104 0.000 0.993 107 T CA -0.431 61.762 62.100 0.156 0.000 0.975 107 T CB 1.714 70.650 68.868 0.113 0.000 0.981 107 T HN 0.386 nan 8.240 nan 0.000 0.439 108 V N 4.070 124.022 119.914 0.063 0.000 2.509 108 V HA 0.539 4.662 4.120 0.004 0.000 0.284 108 V C -0.564 175.452 176.094 -0.129 0.000 1.047 108 V CA -0.766 61.482 62.300 -0.087 0.000 0.952 108 V CB 1.160 32.974 31.823 -0.015 0.000 0.988 108 V HN 0.590 nan 8.190 nan 0.000 0.469 109 L N 3.337 124.432 121.223 -0.212 0.000 2.385 109 L HA 0.498 4.840 4.340 0.004 0.000 0.273 109 L C -0.336 176.420 176.870 -0.190 0.000 0.990 109 L CA -0.268 54.470 54.840 -0.170 0.000 0.821 109 L CB 1.718 43.681 42.059 -0.159 0.000 1.279 109 L HN 0.634 nan 8.230 nan 0.000 0.412 110 D N 2.272 122.576 120.400 -0.160 0.000 2.422 110 D HA 0.180 4.822 4.640 0.004 0.000 0.227 110 D C 0.544 176.721 176.300 -0.205 0.000 1.190 110 D CA -0.023 53.876 54.000 -0.169 0.000 0.905 110 D CB 0.846 41.562 40.800 -0.140 0.000 1.034 110 D HN 0.288 nan 8.370 nan 0.000 0.507 111 V N 2.079 121.838 119.914 -0.258 0.000 3.170 111 V HA 0.434 4.556 4.120 0.004 0.000 0.354 111 V C 1.629 177.356 176.094 -0.613 0.000 1.350 111 V CA 0.161 62.249 62.300 -0.353 0.000 1.244 111 V CB 0.319 31.960 31.823 -0.304 0.000 1.222 111 V HN 0.379 nan 8.190 nan 0.000 0.478 112 G N 0.223 108.708 108.800 -0.525 0.000 2.408 112 G HA2 -0.189 3.773 3.960 0.004 0.000 0.217 112 G HA3 -0.189 3.773 3.960 0.004 0.000 0.217 112 G C 1.146 175.512 174.900 -0.889 0.000 1.150 112 G CA 0.962 45.639 45.100 -0.704 0.000 0.776 112 G HN 0.490 nan 8.290 nan 0.000 0.542 113 D N 1.072 121.125 120.400 -0.578 0.000 2.158 113 D HA -0.154 4.489 4.640 0.004 0.000 0.197 113 D C 2.825 178.825 176.300 -0.500 0.000 0.995 113 D CA 1.204 54.940 54.000 -0.441 0.000 0.846 113 D CB -0.233 40.462 40.800 -0.175 0.000 0.941 113 D HN 0.289 nan 8.370 nan 0.000 0.456 114 A N 0.714 123.138 122.820 -0.660 0.000 1.903 114 A HA -0.260 4.063 4.320 0.004 0.000 0.219 114 A C 1.966 179.184 177.584 -0.610 0.000 1.191 114 A CA 1.534 53.164 52.037 -0.679 0.000 0.638 114 A CB -1.213 17.104 19.000 -1.138 0.000 0.823 114 A HN 0.256 nan 8.150 nan 0.000 0.451 115 Y N -0.953 118.937 120.300 -0.685 0.000 2.193 115 Y HA -0.212 4.341 4.550 0.004 0.000 0.285 115 Y C 2.069 177.917 175.900 -0.086 0.000 1.166 115 Y CA 0.636 58.479 58.100 -0.428 0.000 1.181 115 Y CB -1.378 36.824 38.460 -0.430 0.000 0.976 115 Y HN 0.336 nan 8.280 nan 0.000 0.520 116 F N -0.167 119.852 119.950 0.115 0.000 2.373 116 F HA -0.176 4.354 4.527 0.004 0.000 0.300 116 F C 2.295 178.165 175.800 0.116 0.000 1.080 116 F CA 0.886 58.963 58.000 0.129 0.000 1.417 116 F CB -1.183 37.869 39.000 0.086 0.000 1.070 116 F HN -0.034 nan 8.300 nan 0.000 0.546 117 S N -0.859 115.006 115.700 0.275 0.000 2.395 117 S HA 0.008 4.481 4.470 0.004 0.000 0.225 117 S C 0.907 175.642 174.600 0.225 0.000 1.027 117 S CA 0.198 58.534 58.200 0.227 0.000 0.965 117 S CB -0.234 63.098 63.200 0.221 0.000 0.812 117 S HN -0.023 nan 8.310 nan 0.000 0.482 118 V N 5.431 125.500 119.914 0.257 0.000 2.508 118 V HA 0.223 4.346 4.120 0.004 0.000 0.281 118 V C -2.037 174.181 176.094 0.206 0.000 1.041 118 V CA -1.965 60.474 62.300 0.232 0.000 1.016 118 V CB 0.474 32.460 31.823 0.273 0.000 0.984 118 V HN 0.224 nan 8.190 nan 0.000 0.478 119 P HA 0.255 nan 4.420 nan 0.000 0.274 119 P C -0.780 176.607 177.300 0.146 0.000 1.231 119 P CA -0.389 62.799 63.100 0.147 0.000 0.790 119 P CB 1.528 33.295 31.700 0.113 0.000 0.951 120 L N 1.834 123.146 121.223 0.147 0.000 2.322 120 L HA 0.369 4.712 4.340 0.004 0.000 0.281 120 L C 0.138 177.086 176.870 0.129 0.000 1.014 120 L CA -0.878 54.047 54.840 0.142 0.000 0.815 120 L CB 1.175 43.324 42.059 0.150 0.000 1.247 120 L HN 0.271 nan 8.230 nan 0.000 0.421 121 D N 3.105 123.580 120.400 0.125 0.000 2.658 121 D HA -0.147 4.496 4.640 0.004 0.000 0.230 121 D C 1.044 177.421 176.300 0.128 0.000 1.118 121 D CA 0.646 54.718 54.000 0.120 0.000 0.848 121 D CB 1.034 41.910 40.800 0.126 0.000 1.160 121 D HN 0.619 nan 8.370 nan 0.000 0.497 122 E N 2.240 122.493 120.200 0.088 0.000 2.086 122 E HA -0.230 4.122 4.350 0.004 0.000 0.205 122 E C 1.325 177.947 176.600 0.037 0.000 1.027 122 E CA 2.122 58.557 56.400 0.058 0.000 0.830 122 E CB 0.036 29.760 29.700 0.040 0.000 0.751 122 E HN 0.650 nan 8.360 nan 0.000 0.456 123 D N -0.672 119.757 120.400 0.048 0.000 2.310 123 D HA -0.164 4.479 4.640 0.004 0.000 0.212 123 D C 1.568 177.843 176.300 -0.042 0.000 0.965 123 D CA 0.569 54.570 54.000 0.002 0.000 0.879 123 D CB -0.182 40.645 40.800 0.044 0.000 0.921 123 D HN 0.230 nan 8.370 nan 0.000 0.510 124 F N 1.624 121.530 119.950 -0.074 0.000 2.698 124 F HA 0.172 4.701 4.527 0.004 0.000 0.295 124 F C 2.206 177.923 175.800 -0.139 0.000 1.124 124 F CA -0.152 57.820 58.000 -0.046 0.000 1.426 124 F CB 0.171 39.209 39.000 0.064 0.000 1.120 124 F HN -0.315 nan 8.300 nan 0.000 0.583 125 R N 1.213 121.684 120.500 -0.048 0.000 2.096 125 R HA -0.232 4.111 4.340 0.004 0.000 0.240 125 R C 2.304 178.500 176.300 -0.173 0.000 1.139 125 R CA 2.184 58.248 56.100 -0.060 0.000 0.952 125 R CB -0.569 29.739 30.300 0.013 0.000 0.854 125 R HN 0.390 nan 8.270 nan 0.000 0.436 126 K N -0.027 120.201 120.400 -0.286 0.000 2.089 126 K HA -0.223 4.100 4.320 0.004 0.000 0.210 126 K C 1.524 178.002 176.600 -0.204 0.000 1.048 126 K CA 1.961 58.106 56.287 -0.236 0.000 0.926 126 K CB -0.652 31.663 32.500 -0.308 0.000 0.714 126 K HN 0.184 nan 8.250 nan 0.000 0.448 127 Y N 2.487 122.531 120.300 -0.428 0.000 2.569 127 Y HA -0.080 4.472 4.550 0.004 0.000 0.293 127 Y C 2.072 177.762 175.900 -0.350 0.000 1.144 127 Y CA 1.203 58.920 58.100 -0.639 0.000 1.321 127 Y CB -0.833 36.977 38.460 -1.083 0.000 0.982 127 Y HN 0.397 nan 8.280 nan 0.000 0.558 128 T N -2.729 111.786 114.554 -0.065 0.000 3.206 128 T HA 0.566 4.919 4.350 0.004 0.000 0.253 128 T C 0.777 175.702 174.700 0.375 0.000 1.042 128 T CA -0.034 62.172 62.100 0.177 0.000 0.931 128 T CB -0.569 68.390 68.868 0.151 0.000 1.029 128 T HN 0.205 nan 8.240 nan 0.000 0.564 129 A N 1.855 124.821 122.820 0.243 0.000 2.531 129 A HA 0.548 4.871 4.320 0.004 0.000 0.236 129 A C -0.047 177.708 177.584 0.285 0.000 1.062 129 A CA -0.383 51.768 52.037 0.189 0.000 0.760 129 A CB -0.467 18.604 19.000 0.118 0.000 0.995 129 A HN 0.810 nan 8.150 nan 0.000 0.501 130 F N -0.852 119.164 119.950 0.111 0.000 2.664 130 F HA 0.839 5.369 4.527 0.004 0.000 0.317 130 F C -0.435 175.382 175.800 0.028 0.000 1.108 130 F CA -0.794 57.239 58.000 0.054 0.000 0.957 130 F CB 1.455 40.491 39.000 0.059 0.000 1.365 130 F HN 0.367 nan 8.300 nan 0.000 0.475 131 T N 2.378 117.050 114.554 0.196 0.000 2.921 131 T HA 0.590 4.942 4.350 0.004 0.000 0.297 131 T C -1.025 173.726 174.700 0.086 0.000 1.013 131 T CA -0.337 61.785 62.100 0.037 0.000 0.990 131 T CB 1.639 70.488 68.868 -0.031 0.000 1.023 131 T HN 0.518 nan 8.240 nan 0.000 0.447 132 I N 6.095 126.699 120.570 0.057 0.000 2.325 132 I HA 0.334 4.507 4.170 0.004 0.000 0.291 132 I C -1.787 174.315 176.117 -0.025 0.000 1.019 132 I CA -2.081 59.245 61.300 0.042 0.000 1.302 132 I CB 0.731 38.777 38.000 0.076 0.000 1.401 132 I HN 0.360 nan 8.210 nan 0.000 0.485 133 P HA 0.286 nan 4.420 nan 0.000 0.279 133 P C -0.929 176.344 177.300 -0.045 0.000 1.276 133 P CA -0.543 62.529 63.100 -0.046 0.000 0.801 133 P CB 1.222 32.893 31.700 -0.048 0.000 1.127 134 S N -0.629 115.046 115.700 -0.042 0.000 2.521 134 S HA 0.497 4.969 4.470 0.004 0.000 0.295 134 S C 0.131 174.711 174.600 -0.033 0.000 1.098 134 S CA -0.957 57.219 58.200 -0.040 0.000 0.999 134 S CB 0.360 63.536 63.200 -0.040 0.000 1.034 134 S HN 0.277 nan 8.310 nan 0.000 0.483 135 I N 3.034 123.585 120.570 -0.032 0.000 2.741 135 I HA 0.023 4.196 4.170 0.004 0.000 0.288 135 I C 1.135 177.239 176.117 -0.022 0.000 1.192 135 I CA 0.481 61.765 61.300 -0.026 0.000 1.426 135 I CB -0.400 37.585 38.000 -0.025 0.000 1.367 135 I HN 1.022 nan 8.210 nan 0.000 0.563 136 N N 5.229 123.917 118.700 -0.019 0.000 2.741 136 N HA -0.267 4.476 4.740 0.004 0.000 0.251 136 N C 0.187 175.686 175.510 -0.019 0.000 1.112 136 N CA 1.075 54.116 53.050 -0.016 0.000 0.750 136 N CB -0.924 37.554 38.487 -0.014 0.000 1.119 136 N HN 0.801 nan 8.380 nan 0.000 0.561 137 N N -1.091 117.596 118.700 -0.022 0.000 2.678 137 N HA -0.239 4.504 4.740 0.004 0.000 0.249 137 N C 0.088 175.582 175.510 -0.026 0.000 1.119 137 N CA 1.435 54.470 53.050 -0.025 0.000 0.718 137 N CB -1.043 37.431 38.487 -0.022 0.000 1.060 137 N HN 0.747 nan 8.380 nan 0.000 0.552 138 E N -0.672 119.513 120.200 -0.025 0.000 2.418 138 E HA -0.011 4.342 4.350 0.004 0.000 0.197 138 E C 0.080 176.662 176.600 -0.030 0.000 1.026 138 E CA 0.804 57.189 56.400 -0.025 0.000 0.862 138 E CB 0.235 29.921 29.700 -0.022 0.000 0.799 138 E HN 0.347 nan 8.360 nan 0.000 0.518 139 T N 1.420 115.954 114.554 -0.035 0.000 2.900 139 T HA 0.313 4.665 4.350 0.004 0.000 0.295 139 T C -2.601 172.070 174.700 -0.049 0.000 1.044 139 T CA -1.624 60.451 62.100 -0.042 0.000 0.995 139 T CB 2.122 70.963 68.868 -0.044 0.000 1.072 139 T HN -0.118 nan 8.240 nan 0.000 0.473 140 P HA 0.295 nan 4.420 nan 0.000 0.274 140 P C 0.333 177.585 177.300 -0.080 0.000 1.237 140 P CA -0.247 62.813 63.100 -0.066 0.000 0.793 140 P CB 0.423 32.080 31.700 -0.072 0.000 0.977 141 G N 1.375 110.124 108.800 -0.084 0.000 2.491 141 G HA2 0.309 4.271 3.960 0.004 0.000 0.238 141 G HA3 0.309 4.271 3.960 0.004 0.000 0.238 141 G C 0.010 174.821 174.900 -0.149 0.000 1.277 141 G CA -0.648 44.393 45.100 -0.098 0.000 0.851 141 G HN 0.432 nan 8.290 nan 0.000 0.573 142 I N 2.464 122.929 120.570 -0.174 0.000 2.291 142 I HA 0.219 4.392 4.170 0.004 0.000 0.292 142 I C 0.423 176.280 176.117 -0.434 0.000 1.064 142 I CA -0.449 60.666 61.300 -0.308 0.000 1.269 142 I CB 0.627 38.466 38.000 -0.268 0.000 1.418 142 I HN 0.187 nan 8.210 nan 0.000 0.485 143 R N 6.206 126.416 120.500 -0.484 0.000 2.254 143 R HA 0.497 4.839 4.340 0.004 0.000 0.318 143 R C -1.170 174.714 176.300 -0.694 0.000 1.031 143 R CA -0.514 55.296 56.100 -0.483 0.000 0.905 143 R CB 1.219 31.339 30.300 -0.300 0.000 1.050 143 R HN 0.412 nan 8.270 nan 0.000 0.456 144 Y N 0.334 120.214 120.300 -0.701 0.000 2.662 144 Y HA 0.340 4.893 4.550 0.004 0.000 0.335 144 Y C 0.228 175.730 175.900 -0.664 0.000 1.066 144 Y CA -0.836 56.820 58.100 -0.740 0.000 1.116 144 Y CB 1.840 39.703 38.460 -0.995 0.000 1.308 144 Y HN 0.460 nan 8.280 nan 0.000 0.502 145 Q N -0.155 119.581 119.800 -0.107 0.000 2.426 145 Q HA 0.412 4.754 4.340 0.004 0.000 0.278 145 Q C -2.293 173.806 176.000 0.165 0.000 1.007 145 Q CA -0.926 54.936 55.803 0.099 0.000 0.850 145 Q CB 1.524 30.292 28.738 0.050 0.000 1.427 145 Q HN 0.625 nan 8.270 nan 0.000 0.391 146 Y N 1.843 122.262 120.300 0.199 0.000 2.346 146 Y HA 0.199 4.752 4.550 0.004 0.000 0.330 146 Y C 0.643 176.598 175.900 0.091 0.000 1.178 146 Y CA 0.612 58.808 58.100 0.159 0.000 1.331 146 Y CB 1.203 39.771 38.460 0.181 0.000 1.253 146 Y HN 0.800 nan 8.280 nan 0.000 0.529 147 N N 0.076 118.894 118.700 0.196 0.000 2.332 147 N HA 0.113 4.856 4.740 0.004 0.000 0.190 147 N C -0.541 175.081 175.510 0.186 0.000 1.117 147 N CA 0.083 53.218 53.050 0.141 0.000 0.883 147 N CB 0.761 39.290 38.487 0.070 0.000 1.089 147 N HN 0.368 nan 8.380 nan 0.000 0.480 148 V N -1.583 118.497 119.914 0.276 0.000 3.284 148 V HA 0.493 4.616 4.120 0.004 0.000 0.309 148 V C 0.038 176.354 176.094 0.371 0.000 1.190 148 V CA -1.259 61.230 62.300 0.315 0.000 1.038 148 V CB 0.915 32.956 31.823 0.362 0.000 1.198 148 V HN -0.093 nan 8.190 nan 0.000 0.465 149 L N 2.120 123.540 121.223 0.327 0.000 2.477 149 L HA 0.344 4.687 4.340 0.004 0.000 0.272 149 L C -2.276 174.723 176.870 0.215 0.000 1.157 149 L CA -1.167 53.807 54.840 0.224 0.000 0.889 149 L CB 0.516 42.663 42.059 0.147 0.000 1.158 149 L HN 0.497 nan 8.230 nan 0.000 0.473 150 P HA 0.132 nan 4.420 nan 0.000 0.280 150 P C -0.930 176.339 177.300 -0.052 0.000 1.244 150 P CA -0.462 62.422 63.100 -0.360 0.000 0.784 150 P CB 0.640 31.787 31.700 -0.922 0.000 0.913 151 Q N 1.227 121.087 119.800 0.101 0.000 2.373 151 Q HA 0.369 4.711 4.340 0.004 0.000 0.255 151 Q C 1.240 177.395 176.000 0.259 0.000 0.980 151 Q CA 0.577 56.478 55.803 0.163 0.000 0.882 151 Q CB 0.243 29.035 28.738 0.089 0.000 1.249 151 Q HN 0.841 nan 8.270 nan 0.000 0.438 152 G N 1.282 110.230 108.800 0.247 0.000 2.179 152 G HA2 -0.261 3.702 3.960 0.004 0.000 0.260 152 G HA3 -0.261 3.702 3.960 0.004 0.000 0.260 152 G C -0.573 174.551 174.900 0.373 0.000 0.977 152 G CA 0.127 45.430 45.100 0.339 0.000 0.641 152 G HN 0.644 nan 8.290 nan 0.000 0.533 153 W N 2.104 123.350 121.300 -0.090 0.000 2.381 153 W HA 0.621 5.284 4.660 0.004 0.000 0.329 153 W C 1.491 177.889 176.519 -0.202 0.000 1.157 153 W CA -0.779 56.391 57.345 -0.292 0.000 1.240 153 W CB 0.929 30.017 29.460 -0.619 0.000 1.199 153 W HN 0.140 nan 8.180 nan 0.000 0.579 154 K N 2.180 122.217 120.400 -0.605 0.000 2.167 154 K HA 0.052 4.375 4.320 0.004 0.000 0.203 154 K C 1.625 177.679 176.600 -0.910 0.000 1.052 154 K CA 1.464 57.402 56.287 -0.582 0.000 0.956 154 K CB -0.569 31.747 32.500 -0.307 0.000 0.735 154 K HN 0.619 nan 8.250 nan 0.000 0.451 155 G N 0.788 108.460 108.800 -1.880 0.000 2.443 155 G HA2 -0.174 3.789 3.960 0.004 0.000 0.219 155 G HA3 -0.174 3.789 3.960 0.004 0.000 0.219 155 G C 1.277 175.431 174.900 -1.245 0.000 1.131 155 G CA 0.627 44.645 45.100 -1.804 0.000 0.775 155 G HN 0.337 nan 8.290 nan 0.000 0.547 156 S N 1.773 116.882 115.700 -0.984 0.000 2.343 156 S HA -0.081 4.392 4.470 0.004 0.000 0.219 156 S C 0.091 174.185 174.600 -0.843 0.000 1.033 156 S CA 1.528 59.257 58.200 -0.785 0.000 1.014 156 S CB -0.949 61.670 63.200 -0.968 0.000 0.915 156 S HN 0.292 nan 8.310 nan 0.000 0.435 157 P HA 0.022 nan 4.420 nan 0.000 0.220 157 P C 1.287 178.431 177.300 -0.261 0.000 1.148 157 P CA 1.245 64.162 63.100 -0.306 0.000 0.803 157 P CB -0.092 31.483 31.700 -0.209 0.000 0.782 158 A N -0.185 122.350 122.820 -0.475 0.000 1.835 158 A HA -0.181 4.142 4.320 0.004 0.000 0.215 158 A C 2.173 179.486 177.584 -0.452 0.000 1.199 158 A CA 1.526 53.220 52.037 -0.571 0.000 0.615 158 A CB -1.607 16.712 19.000 -1.135 0.000 0.838 158 A HN 0.071 nan 8.150 nan 0.000 0.444 159 I N -1.913 118.377 120.570 -0.467 0.000 2.264 159 I HA -0.232 3.940 4.170 0.004 0.000 0.248 159 I C 2.167 178.230 176.117 -0.090 0.000 1.111 159 I CA 1.446 62.591 61.300 -0.258 0.000 1.382 159 I CB -0.244 37.645 38.000 -0.185 0.000 1.060 159 I HN 0.408 nan 8.210 nan 0.000 0.418 160 F N 1.311 121.152 119.950 -0.182 0.000 2.816 160 F HA -0.056 4.474 4.527 0.005 0.000 0.302 160 F C 2.279 178.036 175.800 -0.072 0.000 1.178 160 F CA 0.442 58.407 58.000 -0.057 0.000 1.421 160 F CB -0.258 38.803 39.000 0.101 0.000 1.114 160 F HN 0.045 nan 8.300 nan 0.000 0.573 161 Q N 0.445 120.187 119.800 -0.097 0.000 1.985 161 Q HA -0.205 4.137 4.340 0.004 0.000 0.207 161 Q C 2.413 178.289 176.000 -0.206 0.000 0.996 161 Q CA 2.300 58.028 55.803 -0.127 0.000 0.851 161 Q CB -0.795 27.865 28.738 -0.129 0.000 0.921 161 Q HN 0.430 nan 8.270 nan 0.000 0.418 162 S N 0.861 116.435 115.700 -0.209 0.000 2.404 162 S HA -0.221 4.252 4.470 0.004 0.000 0.230 162 S C 2.109 176.531 174.600 -0.297 0.000 1.046 162 S CA 1.922 60.001 58.200 -0.202 0.000 1.135 162 S CB -0.803 62.300 63.200 -0.162 0.000 1.056 162 S HN 0.406 nan 8.310 nan 0.000 0.426 163 S N 1.487 116.918 115.700 -0.449 0.000 2.380 163 S HA -0.216 4.256 4.470 0.004 0.000 0.229 163 S C 1.865 176.079 174.600 -0.643 0.000 1.043 163 S CA 1.823 59.666 58.200 -0.595 0.000 1.038 163 S CB -0.500 62.167 63.200 -0.887 0.000 0.872 163 S HN 0.333 nan 8.310 nan 0.000 0.456 164 M N 2.375 121.583 119.600 -0.653 0.000 2.067 164 M HA -0.125 4.358 4.480 0.004 0.000 0.260 164 M C 2.392 178.557 176.300 -0.225 0.000 1.069 164 M CA 2.267 57.374 55.300 -0.321 0.000 1.117 164 M CB -1.544 31.016 32.600 -0.067 0.000 1.334 164 M HN 0.530 nan 8.290 nan 0.000 0.407 165 T N -1.588 112.857 114.554 -0.181 0.000 2.684 165 T HA -0.213 4.140 4.350 0.004 0.000 0.267 165 T C 1.782 176.408 174.700 -0.123 0.000 1.036 165 T CA 1.853 63.884 62.100 -0.114 0.000 1.148 165 T CB -0.664 68.155 68.868 -0.081 0.000 0.863 165 T HN 0.485 nan 8.240 nan 0.000 0.436 166 K N 1.248 121.545 120.400 -0.172 0.000 1.991 166 K HA 0.024 4.347 4.320 0.004 0.000 0.212 166 K C 2.370 178.854 176.600 -0.192 0.000 1.049 166 K CA 1.793 57.994 56.287 -0.143 0.000 0.932 166 K CB -0.643 31.759 32.500 -0.163 0.000 0.717 166 K HN 0.332 nan 8.250 nan 0.000 0.441 167 I N 1.305 121.596 120.570 -0.466 0.000 2.236 167 I HA -0.324 3.848 4.170 0.004 0.000 0.249 167 I C 2.212 178.253 176.117 -0.125 0.000 1.102 167 I CA 1.455 62.371 61.300 -0.640 0.000 1.365 167 I CB -0.316 37.187 38.000 -0.830 0.000 1.051 167 I HN 0.161 nan 8.210 nan 0.000 0.420 168 L N -0.461 120.695 121.223 -0.112 0.000 2.298 168 L HA -0.053 4.289 4.340 0.004 0.000 0.209 168 L C 2.413 179.280 176.870 -0.005 0.000 1.084 168 L CA 0.463 55.263 54.840 -0.068 0.000 0.816 168 L CB -0.455 41.559 42.059 -0.075 0.000 0.967 168 L HN 0.176 nan 8.230 nan 0.000 0.460 169 E N 0.808 121.015 120.200 0.013 0.000 2.136 169 E HA -0.278 4.075 4.350 0.004 0.000 0.208 169 E C -0.647 175.992 176.600 0.066 0.000 1.035 169 E CA 2.127 58.550 56.400 0.038 0.000 0.838 169 E CB -0.586 29.134 29.700 0.034 0.000 0.748 169 E HN 0.307 nan 8.360 nan 0.000 0.459 170 P HA -0.154 nan 4.420 nan 0.000 0.215 170 P C 1.023 178.363 177.300 0.066 0.000 1.157 170 P CA 1.132 64.317 63.100 0.142 0.000 0.868 170 P CB -0.149 31.749 31.700 0.331 0.000 0.788 171 F N 0.132 119.960 119.950 -0.202 0.000 2.234 171 F HA -0.131 4.399 4.527 0.005 0.000 0.299 171 F C 2.227 177.961 175.800 -0.110 0.000 1.087 171 F CA 1.296 59.161 58.000 -0.226 0.000 1.340 171 F CB -0.150 38.601 39.000 -0.416 0.000 1.031 171 F HN -0.273 nan 8.300 nan 0.000 0.500 172 R N 0.630 121.201 120.500 0.118 0.000 2.075 172 R HA -0.147 4.195 4.340 0.004 0.000 0.230 172 R C 2.190 178.490 176.300 0.001 0.000 1.140 172 R CA 1.778 57.922 56.100 0.074 0.000 0.928 172 R CB -0.711 29.625 30.300 0.059 0.000 0.834 172 R HN 0.280 nan 8.270 nan 0.000 0.429 173 K N 0.991 121.390 120.400 -0.001 0.000 2.147 173 K HA -0.205 4.118 4.320 0.004 0.000 0.205 173 K C 2.075 178.647 176.600 -0.047 0.000 1.049 173 K CA 1.644 57.922 56.287 -0.014 0.000 0.936 173 K CB -0.092 32.410 32.500 0.004 0.000 0.722 173 K HN 0.395 nan 8.250 nan 0.000 0.446 174 Q N 0.200 119.948 119.800 -0.088 0.000 2.403 174 Q HA 0.026 4.368 4.340 0.004 0.000 0.203 174 Q C -0.240 175.639 176.000 -0.202 0.000 0.932 174 Q CA 0.785 56.509 55.803 -0.131 0.000 0.945 174 Q CB 0.253 28.906 28.738 -0.141 0.000 1.045 174 Q HN 0.094 nan 8.270 nan 0.000 0.511 175 N N 0.194 118.766 118.700 -0.213 0.000 2.651 175 N HA 0.201 4.944 4.740 0.004 0.000 0.277 175 N C -2.574 172.889 175.510 -0.079 0.000 1.787 175 N CA -0.929 51.996 53.050 -0.209 0.000 0.818 175 N CB 1.634 39.855 38.487 -0.443 0.000 1.316 175 N HN 0.066 nan 8.380 nan 0.000 0.503 176 P HA -0.096 nan 4.420 nan 0.000 0.236 176 P C 0.307 177.604 177.300 -0.004 0.000 1.172 176 P CA 0.926 64.018 63.100 -0.013 0.000 0.759 176 P CB 0.071 31.762 31.700 -0.016 0.000 0.843 177 D N -1.379 119.015 120.400 -0.010 0.000 2.340 177 D HA -0.002 4.641 4.640 0.004 0.000 0.220 177 D C 0.504 176.819 176.300 0.025 0.000 1.039 177 D CA 0.254 54.254 54.000 -0.001 0.000 0.866 177 D CB 0.275 41.070 40.800 -0.009 0.000 0.913 177 D HN 0.218 nan 8.370 nan 0.000 0.523 178 I N 0.923 121.524 120.570 0.053 0.000 2.603 178 I HA 0.253 4.426 4.170 0.004 0.000 0.300 178 I C -0.382 175.795 176.117 0.100 0.000 1.017 178 I CA -1.279 60.086 61.300 0.108 0.000 1.098 178 I CB 2.522 40.645 38.000 0.205 0.000 1.279 178 I HN -0.287 nan 8.210 nan 0.000 0.437 179 V N 5.958 125.932 119.914 0.098 0.000 2.513 179 V HA 0.505 4.627 4.120 0.004 0.000 0.299 179 V C -0.454 175.718 176.094 0.131 0.000 1.035 179 V CA -0.598 61.753 62.300 0.086 0.000 0.889 179 V CB 1.942 33.788 31.823 0.039 0.000 0.988 179 V HN 0.399 nan 8.190 nan 0.000 0.440 180 I N 4.333 124.988 120.570 0.142 0.000 2.478 180 I HA 0.477 4.650 4.170 0.004 0.000 0.287 180 I C -1.256 175.019 176.117 0.264 0.000 1.042 180 I CA -0.378 61.020 61.300 0.163 0.000 1.067 180 I CB 1.779 39.831 38.000 0.087 0.000 1.233 180 I HN 0.643 nan 8.210 nan 0.000 0.431 181 Y N 5.971 126.378 120.300 0.179 0.000 2.361 181 Y HA 0.519 5.071 4.550 0.004 0.000 0.337 181 Y C -0.648 175.450 175.900 0.330 0.000 0.965 181 Y CA -0.849 57.401 58.100 0.250 0.000 1.091 181 Y CB 1.531 40.163 38.460 0.288 0.000 1.182 181 Y HN 0.586 nan 8.280 nan 0.000 0.450 182 Q N 5.870 125.493 119.800 -0.295 0.000 2.340 182 Q HA 0.279 4.622 4.340 0.004 0.000 0.259 182 Q C -2.148 173.613 176.000 -0.398 0.000 0.964 182 Q CA -0.765 54.890 55.803 -0.246 0.000 0.900 182 Q CB 0.932 29.612 28.738 -0.097 0.000 1.228 182 Q HN 0.765 nan 8.270 nan 0.000 0.449 183 Y N 7.022 127.196 120.300 -0.209 0.000 2.426 183 Y HA 0.286 4.838 4.550 0.004 0.000 0.325 183 Y C 0.045 176.013 175.900 0.113 0.000 0.989 183 Y CA -0.324 57.749 58.100 -0.044 0.000 1.284 183 Y CB 0.348 38.932 38.460 0.208 0.000 1.104 183 Y HN 0.955 nan 8.280 nan 0.000 0.481 184 M N 1.118 120.520 119.600 -0.331 0.000 7.319 184 M HA -0.426 4.056 4.480 0.004 0.000 0.213 184 M C 0.463 176.798 176.300 0.059 0.000 0.480 184 M CA 1.965 57.176 55.300 -0.149 0.000 1.311 184 M CB -0.833 31.688 32.600 -0.131 0.000 0.421 184 M HN 0.534 nan 8.290 nan 0.000 0.606 185 D N 1.486 121.959 120.400 0.123 0.000 2.384 185 D HA 0.016 4.659 4.640 0.004 0.000 0.222 185 D C -0.196 176.068 176.300 -0.060 0.000 0.976 185 D CA 1.557 55.581 54.000 0.039 0.000 0.915 185 D CB -0.570 40.247 40.800 0.029 0.000 0.896 185 D HN 0.485 nan 8.370 nan 0.000 0.523 186 D N -0.716 119.674 120.400 -0.017 0.000 2.350 186 D HA 0.514 5.157 4.640 0.004 0.000 0.238 186 D C -0.828 175.297 176.300 -0.291 0.000 0.989 186 D CA -0.839 53.048 54.000 -0.187 0.000 0.921 186 D CB 1.656 42.299 40.800 -0.262 0.000 1.297 186 D HN -0.229 nan 8.370 nan 0.000 0.490 187 L N 1.389 122.376 121.223 -0.392 0.000 2.376 187 L HA 0.385 4.727 4.340 0.004 0.000 0.275 187 L C -1.766 174.898 176.870 -0.344 0.000 0.987 187 L CA -0.730 53.949 54.840 -0.268 0.000 0.828 187 L CB 1.092 43.054 42.059 -0.162 0.000 1.249 187 L HN 0.421 nan 8.230 nan 0.000 0.409 188 Y N 4.077 124.447 120.300 0.117 0.000 2.353 188 Y HA 0.553 5.105 4.550 0.004 0.000 0.340 188 Y C -0.056 175.921 175.900 0.130 0.000 0.972 188 Y CA -0.885 57.306 58.100 0.152 0.000 1.157 188 Y CB 1.348 39.953 38.460 0.242 0.000 1.157 188 Y HN 0.196 nan 8.280 nan 0.000 0.495 189 V N 3.455 123.491 119.914 0.203 0.000 2.334 189 V HA 0.732 4.855 4.120 0.004 0.000 0.281 189 V C 0.347 176.586 176.094 0.242 0.000 1.016 189 V CA -0.737 61.665 62.300 0.170 0.000 0.832 189 V CB 1.135 32.998 31.823 0.067 0.000 0.999 189 V HN 0.921 nan 8.190 nan 0.000 0.439 190 G N 2.995 111.910 108.800 0.191 0.000 2.495 190 G HA2 0.751 4.714 3.960 0.004 0.000 0.318 190 G HA3 0.751 4.714 3.960 0.004 0.000 0.318 190 G C -0.556 174.394 174.900 0.083 0.000 1.257 190 G CA -0.350 44.818 45.100 0.114 0.000 0.962 190 G HN 0.918 nan 8.290 nan 0.000 0.483 191 S N 0.052 115.732 115.700 -0.033 0.000 2.556 191 S HA 0.448 4.921 4.470 0.004 0.000 0.271 191 S C -0.432 174.102 174.600 -0.110 0.000 1.135 191 S CA -0.803 57.393 58.200 -0.007 0.000 0.858 191 S CB 2.369 65.670 63.200 0.168 0.000 1.114 191 S HN 0.402 nan 8.310 nan 0.000 0.468 192 D N 0.461 120.828 120.400 -0.055 0.000 2.354 192 D HA 0.126 4.769 4.640 0.004 0.000 0.209 192 D C 0.158 176.432 176.300 -0.042 0.000 1.015 192 D CA 0.264 54.225 54.000 -0.065 0.000 0.867 192 D CB -0.056 40.715 40.800 -0.049 0.000 0.933 192 D HN 0.293 nan 8.370 nan 0.000 0.520 193 L N 2.395 123.614 121.223 -0.006 0.000 2.525 193 L HA -0.026 4.317 4.340 0.004 0.000 0.278 193 L C 0.983 177.872 176.870 0.031 0.000 1.218 193 L CA -0.074 54.783 54.840 0.029 0.000 0.878 193 L CB -0.196 41.910 42.059 0.078 0.000 1.127 193 L HN 0.057 nan 8.230 nan 0.000 0.492 194 E N 2.327 122.545 120.200 0.029 0.000 2.458 194 E HA -0.101 4.252 4.350 0.004 0.000 0.264 194 E C 1.151 177.800 176.600 0.082 0.000 1.097 194 E CA -0.078 56.341 56.400 0.032 0.000 0.973 194 E CB 0.279 29.992 29.700 0.023 0.000 0.963 194 E HN 0.452 nan 8.360 nan 0.000 0.451 195 I N 3.245 123.866 120.570 0.085 0.000 2.181 195 I HA -0.245 3.928 4.170 0.004 0.000 0.247 195 I C 1.848 178.042 176.117 0.129 0.000 1.081 195 I CA 2.586 63.968 61.300 0.137 0.000 1.340 195 I CB -0.887 37.179 38.000 0.111 0.000 1.036 195 I HN 0.829 nan 8.210 nan 0.000 0.417 196 G N -1.078 107.773 108.800 0.085 0.000 2.511 196 G HA2 -0.326 3.637 3.960 0.004 0.000 0.216 196 G HA3 -0.326 3.637 3.960 0.004 0.000 0.216 196 G C 1.484 176.429 174.900 0.074 0.000 1.218 196 G CA 0.981 46.120 45.100 0.066 0.000 0.788 196 G HN 0.423 nan 8.290 nan 0.000 0.560 197 Q N -0.671 119.177 119.800 0.081 0.000 2.124 197 Q HA -0.028 4.315 4.340 0.004 0.000 0.202 197 Q C 2.187 178.258 176.000 0.119 0.000 0.977 197 Q CA 1.595 57.448 55.803 0.082 0.000 0.850 197 Q CB -0.483 28.297 28.738 0.070 0.000 0.901 197 Q HN 0.769 nan 8.270 nan 0.000 0.429 198 H N 0.548 119.650 119.070 0.052 0.000 2.270 198 H HA 0.002 4.560 4.556 0.004 0.000 0.299 198 H C 1.811 177.178 175.328 0.066 0.000 1.077 198 H CA 1.889 57.975 56.048 0.064 0.000 1.294 198 H CB 0.171 29.970 29.762 0.061 0.000 1.371 198 H HN 0.058 nan 8.280 nan 0.000 0.491 199 R N -0.776 119.716 120.500 -0.014 0.000 2.083 199 R HA -0.112 4.231 4.340 0.004 0.000 0.237 199 R C 2.366 178.633 176.300 -0.055 0.000 1.137 199 R CA 1.925 57.980 56.100 -0.075 0.000 0.951 199 R CB -0.513 29.798 30.300 0.018 0.000 0.851 199 R HN 0.390 nan 8.270 nan 0.000 0.434 200 T N 0.940 115.494 114.554 0.001 0.000 2.746 200 T HA -0.124 4.228 4.350 0.004 0.000 0.267 200 T C 1.719 176.442 174.700 0.037 0.000 1.039 200 T CA 1.277 63.389 62.100 0.020 0.000 1.142 200 T CB -0.084 68.805 68.868 0.035 0.000 0.866 200 T HN 0.038 nan 8.240 nan 0.000 0.444 201 K N 0.695 121.126 120.400 0.051 0.000 2.211 201 K HA 0.111 4.434 4.320 0.004 0.000 0.203 201 K C 1.972 178.656 176.600 0.140 0.000 1.050 201 K CA 0.541 56.915 56.287 0.146 0.000 0.945 201 K CB -0.447 32.159 32.500 0.177 0.000 0.732 201 K HN 0.225 nan 8.250 nan 0.000 0.451 202 I N 0.865 121.404 120.570 -0.053 0.000 2.163 202 I HA -0.187 3.986 4.170 0.004 0.000 0.240 202 I C 2.157 178.219 176.117 -0.092 0.000 1.081 202 I CA 1.210 62.422 61.300 -0.147 0.000 1.353 202 I CB -0.826 37.021 38.000 -0.255 0.000 1.054 202 I HN 0.299 nan 8.210 nan 0.000 0.407 203 E N 0.982 121.153 120.200 -0.047 0.000 2.097 203 E HA -0.277 4.075 4.350 0.004 0.000 0.196 203 E C 2.030 178.641 176.600 0.019 0.000 1.000 203 E CA 1.425 57.815 56.400 -0.017 0.000 0.804 203 E CB -0.090 29.609 29.700 -0.002 0.000 0.740 203 E HN 0.503 nan 8.360 nan 0.000 0.454 204 E N 0.210 120.451 120.200 0.070 0.000 2.051 204 E HA -0.174 4.179 4.350 0.004 0.000 0.192 204 E C 2.261 178.950 176.600 0.149 0.000 0.991 204 E CA 0.779 57.268 56.400 0.148 0.000 0.799 204 E CB -0.215 29.627 29.700 0.237 0.000 0.748 204 E HN 0.207 nan 8.360 nan 0.000 0.449 205 L N 1.548 122.772 121.223 0.001 0.000 2.079 205 L HA -0.202 4.140 4.340 0.004 0.000 0.210 205 L C 2.576 179.365 176.870 -0.136 0.000 1.081 205 L CA 1.877 56.496 54.840 -0.368 0.000 0.752 205 L CB -0.792 40.696 42.059 -0.953 0.000 0.896 205 L HN 0.212 nan 8.230 nan 0.000 0.433 206 R N -0.186 120.261 120.500 -0.088 0.000 2.082 206 R HA -0.221 4.121 4.340 0.004 0.000 0.234 206 R C 2.256 178.572 176.300 0.026 0.000 1.136 206 R CA 2.121 58.195 56.100 -0.044 0.000 0.935 206 R CB -0.325 29.950 30.300 -0.042 0.000 0.842 206 R HN 0.521 nan 8.270 nan 0.000 0.430 207 Q N -0.893 118.938 119.800 0.052 0.000 2.173 207 Q HA -0.286 4.057 4.340 0.004 0.000 0.208 207 Q C 2.073 178.147 176.000 0.123 0.000 0.989 207 Q CA 2.145 57.994 55.803 0.077 0.000 0.872 207 Q CB -0.374 28.412 28.738 0.079 0.000 0.909 207 Q HN 0.615 nan 8.270 nan 0.000 0.420 208 H N 0.385 119.498 119.070 0.071 0.000 2.352 208 H HA -0.109 4.449 4.556 0.004 0.000 0.299 208 H C 1.877 177.301 175.328 0.160 0.000 1.097 208 H CA 1.565 57.690 56.048 0.129 0.000 1.311 208 H CB 0.035 29.866 29.762 0.116 0.000 1.377 208 H HN 0.113 nan 8.280 nan 0.000 0.504 209 L N -0.838 120.508 121.223 0.206 0.000 2.049 209 L HA -0.119 4.224 4.340 0.004 0.000 0.203 209 L C 2.194 179.153 176.870 0.149 0.000 1.074 209 L CA 0.392 55.318 54.840 0.144 0.000 0.749 209 L CB -0.365 41.718 42.059 0.040 0.000 0.907 209 L HN 0.241 nan 8.230 nan 0.000 0.439 210 L N -0.007 121.271 121.223 0.091 0.000 2.051 210 L HA -0.270 4.073 4.340 0.004 0.000 0.214 210 L C 2.697 179.618 176.870 0.085 0.000 1.076 210 L CA 1.653 56.534 54.840 0.069 0.000 0.758 210 L CB -1.069 41.015 42.059 0.041 0.000 0.890 210 L HN 0.246 nan 8.230 nan 0.000 0.433 211 R N -1.317 119.235 120.500 0.087 0.000 2.117 211 R HA -0.236 4.107 4.340 0.004 0.000 0.243 211 R C 2.116 178.433 176.300 0.028 0.000 1.143 211 R CA 1.801 57.921 56.100 0.033 0.000 0.968 211 R CB -0.516 29.780 30.300 -0.007 0.000 0.863 211 R HN 0.420 nan 8.270 nan 0.000 0.444 212 W N -1.017 120.255 121.300 -0.047 0.000 2.678 212 W HA 0.104 4.767 4.660 0.004 0.000 0.256 212 W C 1.632 178.156 176.519 0.008 0.000 1.280 212 W CA 1.295 58.628 57.345 -0.020 0.000 1.345 212 W CB 0.354 29.813 29.460 -0.002 0.000 1.118 212 W HN 0.508 nan 8.180 nan 0.000 0.629 213 G N -0.258 108.663 108.800 0.203 0.000 3.426 213 G HA2 -0.220 3.742 3.960 0.004 0.000 0.196 213 G HA3 -0.220 3.742 3.960 0.004 0.000 0.196 213 G C 0.249 175.207 174.900 0.098 0.000 1.763 213 G CA -0.347 44.831 45.100 0.130 0.000 1.210 213 G HN 0.172 nan 8.290 nan 0.000 0.472 214 L N 1.506 122.792 121.223 0.105 0.000 2.499 214 L HA 0.645 4.988 4.340 0.004 0.000 0.281 214 L C 0.007 176.878 176.870 0.001 0.000 1.234 214 L CA 0.368 55.219 54.840 0.019 0.000 0.839 214 L CB 0.135 42.174 42.059 -0.034 0.000 1.104 214 L HN 0.325 nan 8.230 nan 0.000 0.500 215 T N 0.446 114.976 114.554 -0.041 0.000 2.916 215 T HA 0.793 5.146 4.350 0.004 0.000 0.292 215 T C -0.233 174.422 174.700 -0.076 0.000 1.064 215 T CA -0.608 61.467 62.100 -0.040 0.000 1.011 215 T CB 2.076 70.930 68.868 -0.025 0.000 1.152 215 T HN 0.869 nan 8.240 nan 0.000 0.510 234 L N 1.783 122.850 121.223 -0.260 0.000 2.400 234 L HA 0.463 4.806 4.340 0.004 0.000 0.264 234 L C -0.042 176.451 176.870 -0.629 0.000 1.061 234 L CA -0.222 54.458 54.840 -0.267 0.000 0.799 234 L CB 0.341 42.407 42.059 0.011 0.000 1.240 234 L HN 0.428 nan 8.230 nan 0.000 0.461 235 H N 0.273 119.286 119.070 -0.095 0.000 2.895 235 H HA 0.209 4.768 4.556 0.004 0.000 0.282 235 H C -2.127 172.776 175.328 -0.707 0.000 1.338 235 H CA -1.371 54.516 56.048 -0.269 0.000 1.595 235 H CB 1.160 30.844 29.762 -0.129 0.000 1.771 235 H HN 0.319 nan 8.280 nan 0.000 0.573 236 P HA -0.159 nan 4.420 nan 0.000 0.213 236 P C 1.295 178.112 177.300 -0.805 0.000 1.170 236 P CA 1.236 63.576 63.100 -1.266 0.000 0.902 236 P CB 0.478 31.740 31.700 -0.731 0.000 0.789 237 D N -1.544 118.611 120.400 -0.409 0.000 2.358 237 D HA -0.083 4.560 4.640 0.004 0.000 0.241 237 D C 1.339 177.557 176.300 -0.136 0.000 1.094 237 D CA 0.685 54.553 54.000 -0.219 0.000 0.907 237 D CB -0.352 40.358 40.800 -0.149 0.000 0.893 237 D HN -0.055 nan 8.370 nan 0.000 0.528 238 K N -0.913 119.387 120.400 -0.168 0.000 2.355 238 K HA 0.110 4.432 4.320 0.004 0.000 0.198 238 K C -0.336 176.366 176.600 0.171 0.000 1.039 238 K CA -0.191 56.093 56.287 -0.005 0.000 1.075 238 K CB 0.304 32.812 32.500 0.014 0.000 0.870 238 K HN 0.008 nan 8.250 nan 0.000 0.540 239 W N 2.911 124.239 121.300 0.046 0.000 2.497 239 W HA 0.208 4.871 4.660 0.005 0.000 0.354 239 W C -0.254 176.292 176.519 0.044 0.000 1.111 239 W CA -0.808 56.570 57.345 0.056 0.000 1.510 239 W CB -0.906 28.583 29.460 0.049 0.000 1.466 239 W HN -0.084 nan 8.180 nan 0.000 0.409 240 T N -1.252 113.450 114.554 0.246 0.000 2.895 240 T HA 0.547 4.899 4.350 0.004 0.000 0.283 240 T C -0.271 174.508 174.700 0.132 0.000 1.014 240 T CA -0.883 61.314 62.100 0.160 0.000 1.037 240 T CB 2.280 71.216 68.868 0.113 0.000 1.006 240 T HN -0.055 nan 8.240 nan 0.000 0.468 241 V N 3.718 123.702 119.914 0.116 0.000 2.427 241 V HA 0.166 4.289 4.120 0.004 0.000 0.268 241 V C 0.443 176.591 176.094 0.089 0.000 1.046 241 V CA -0.424 61.935 62.300 0.098 0.000 0.970 241 V CB 0.615 32.508 31.823 0.115 0.000 1.001 241 V HN 0.798 nan 8.190 nan 0.000 0.476 242 Q N 6.924 126.765 119.800 0.069 0.000 2.299 242 Q HA 0.375 4.718 4.340 0.004 0.000 0.246 242 Q C -2.149 173.891 176.000 0.066 0.000 0.935 242 Q CA -1.600 54.238 55.803 0.059 0.000 0.887 242 Q CB 1.313 30.074 28.738 0.037 0.000 1.223 242 Q HN 0.502 nan 8.270 nan 0.000 0.439 243 P HA 0.257 nan 4.420 nan 0.000 0.276 243 P C -0.410 176.874 177.300 -0.026 0.000 1.244 243 P CA -0.464 62.658 63.100 0.037 0.000 0.801 243 P CB 1.003 32.717 31.700 0.024 0.000 1.006 244 I N 2.164 122.690 120.570 -0.074 0.000 2.301 244 I HA 0.119 4.292 4.170 0.004 0.000 0.292 244 I C 0.693 176.695 176.117 -0.191 0.000 1.046 244 I CA -0.532 60.625 61.300 -0.239 0.000 1.282 244 I CB 0.817 38.537 38.000 -0.467 0.000 1.409 244 I HN 0.092 nan 8.210 nan 0.000 0.484 245 V N 8.622 128.440 119.914 -0.160 0.000 2.509 245 V HA 0.401 4.524 4.120 0.004 0.000 0.284 245 V C -0.015 176.018 176.094 -0.102 0.000 1.047 245 V CA -0.456 61.785 62.300 -0.098 0.000 0.952 245 V CB 1.601 33.388 31.823 -0.060 0.000 0.988 245 V HN 0.515 nan 8.190 nan 0.000 0.469 246 L N 8.758 129.955 121.223 -0.043 0.000 2.325 246 L HA 0.549 4.892 4.340 0.004 0.000 0.279 246 L C -1.793 175.115 176.870 0.063 0.000 1.054 246 L CA -1.778 53.069 54.840 0.012 0.000 0.804 246 L CB 1.602 43.691 42.059 0.050 0.000 1.200 246 L HN 0.570 nan 8.230 nan 0.000 0.436 247 P HA 0.099 nan 4.420 nan 0.000 0.271 247 P C -1.121 176.278 177.300 0.165 0.000 1.233 247 P CA -0.208 62.938 63.100 0.077 0.000 0.789 247 P CB 0.850 32.572 31.700 0.037 0.000 0.951 248 E N 0.907 121.109 120.200 0.003 0.000 2.263 248 E HA 0.321 4.674 4.350 0.004 0.000 0.268 248 E C -0.553 175.900 176.600 -0.245 0.000 0.884 248 E CA -0.853 55.565 56.400 0.031 0.000 0.766 248 E CB 1.818 31.558 29.700 0.065 0.000 1.196 248 E HN 0.324 nan 8.360 nan 0.000 0.416 249 K N 1.678 121.785 120.400 -0.489 0.000 2.395 249 K HA 0.333 4.655 4.320 0.004 0.000 0.245 249 K C 0.068 176.491 176.600 -0.296 0.000 1.017 249 K CA -0.788 55.147 56.287 -0.587 0.000 0.852 249 K CB 1.255 33.087 32.500 -1.114 0.000 1.311 249 K HN 0.310 nan 8.250 nan 0.000 0.452 250 D N 0.449 120.725 120.400 -0.207 0.000 2.137 250 D HA -0.047 4.596 4.640 0.004 0.000 0.202 250 D C 0.140 176.424 176.300 -0.027 0.000 0.970 250 D CA 1.181 55.140 54.000 -0.069 0.000 0.837 250 D CB 0.327 41.092 40.800 -0.058 0.000 0.981 250 D HN 0.518 nan 8.370 nan 0.000 0.475 251 S N -0.868 114.762 115.700 -0.116 0.000 2.547 251 S HA 0.548 5.021 4.470 0.004 0.000 0.281 251 S C -1.263 173.264 174.600 -0.121 0.000 1.118 251 S CA -1.039 57.157 58.200 -0.007 0.000 0.947 251 S CB 1.271 64.473 63.200 0.003 0.000 1.053 251 S HN 0.047 nan 8.310 nan 0.000 0.482 252 W N 1.828 123.125 121.300 -0.005 0.000 2.551 252 W HA 0.605 5.268 4.660 0.005 0.000 0.330 252 W C 0.690 177.207 176.519 -0.004 0.000 1.063 252 W CA -0.408 56.934 57.345 -0.005 0.000 1.222 252 W CB 1.659 31.116 29.460 -0.004 0.000 1.349 252 W HN 0.846 nan 8.180 nan 0.000 0.536 253 T N -1.989 112.678 114.554 0.188 0.000 2.944 253 T HA 0.310 4.662 4.350 0.004 0.000 0.284 253 T C 0.813 175.591 174.700 0.130 0.000 1.010 253 T CA -0.802 61.367 62.100 0.115 0.000 1.025 253 T CB 1.251 70.151 68.868 0.054 0.000 1.079 253 T HN 0.220 nan 8.240 nan 0.000 0.516 254 V N 1.550 121.514 119.914 0.083 0.000 2.324 254 V HA -0.228 3.895 4.120 0.004 0.000 0.250 254 V C 2.820 178.956 176.094 0.070 0.000 1.060 254 V CA 2.321 64.661 62.300 0.067 0.000 1.042 254 V CB -1.186 30.662 31.823 0.042 0.000 0.650 254 V HN 1.010 nan 8.190 nan 0.000 0.450 255 N N -0.107 118.632 118.700 0.064 0.000 2.084 255 N HA -0.210 4.533 4.740 0.004 0.000 0.190 255 N C 1.578 177.141 175.510 0.088 0.000 1.030 255 N CA 1.653 54.738 53.050 0.058 0.000 0.849 255 N CB -0.062 38.447 38.487 0.038 0.000 1.012 255 N HN 0.459 nan 8.380 nan 0.000 0.423 256 D N 1.236 121.711 120.400 0.124 0.000 2.116 256 D HA -0.158 4.485 4.640 0.004 0.000 0.193 256 D C 2.101 178.561 176.300 0.268 0.000 0.998 256 D CA 0.762 54.884 54.000 0.203 0.000 0.836 256 D CB -0.314 40.645 40.800 0.265 0.000 0.951 256 D HN 0.332 nan 8.370 nan 0.000 0.449 257 I N 1.086 121.798 120.570 0.237 0.000 2.163 257 I HA -0.243 3.930 4.170 0.004 0.000 0.243 257 I C 2.403 178.563 176.117 0.071 0.000 1.085 257 I CA 1.192 62.561 61.300 0.115 0.000 1.347 257 I CB -1.224 36.804 38.000 0.046 0.000 1.044 257 I HN 0.139 nan 8.210 nan 0.000 0.408 258 Q N 0.736 120.576 119.800 0.067 0.000 2.077 258 Q HA -0.236 4.107 4.340 0.004 0.000 0.206 258 Q C 2.280 178.313 176.000 0.054 0.000 0.989 258 Q CA 1.748 57.579 55.803 0.046 0.000 0.853 258 Q CB -0.143 28.619 28.738 0.039 0.000 0.907 258 Q HN 0.525 nan 8.270 nan 0.000 0.418 259 K N 0.229 120.672 120.400 0.072 0.000 2.026 259 K HA -0.171 4.152 4.320 0.004 0.000 0.208 259 K C 2.080 178.735 176.600 0.091 0.000 1.048 259 K CA 1.029 57.359 56.287 0.072 0.000 0.929 259 K CB -0.272 32.272 32.500 0.074 0.000 0.713 259 K HN 0.060 nan 8.250 nan 0.000 0.439 260 L N 1.230 122.524 121.223 0.118 0.000 2.012 260 L HA -0.178 4.164 4.340 0.004 0.000 0.210 260 L C 2.108 179.025 176.870 0.079 0.000 1.073 260 L CA 1.512 56.423 54.840 0.117 0.000 0.748 260 L CB -0.440 41.688 42.059 0.115 0.000 0.891 260 L HN -0.060 nan 8.230 nan 0.000 0.431 261 V N -0.013 119.927 119.914 0.043 0.000 2.287 261 V HA -0.256 3.867 4.120 0.004 0.000 0.248 261 V C 2.613 178.732 176.094 0.041 0.000 1.053 261 V CA 1.880 64.194 62.300 0.022 0.000 1.027 261 V CB -1.538 30.287 31.823 0.003 0.000 0.646 261 V HN 0.650 nan 8.190 nan 0.000 0.447 262 G N -0.514 108.316 108.800 0.050 0.000 2.476 262 G HA2 -0.318 3.645 3.960 0.004 0.000 0.218 262 G HA3 -0.318 3.645 3.960 0.004 0.000 0.218 262 G C 1.675 176.627 174.900 0.086 0.000 1.164 262 G CA 1.269 46.402 45.100 0.054 0.000 0.768 262 G HN 0.472 nan 8.290 nan 0.000 0.560 263 K N -0.196 120.278 120.400 0.124 0.000 2.002 263 K HA 0.096 4.418 4.320 0.004 0.000 0.209 263 K C 2.567 179.270 176.600 0.173 0.000 1.048 263 K CA 0.883 57.305 56.287 0.225 0.000 0.930 263 K CB -0.334 32.382 32.500 0.360 0.000 0.714 263 K HN 0.268 nan 8.250 nan 0.000 0.438 264 L N 0.899 122.208 121.223 0.143 0.000 2.012 264 L HA -0.257 4.086 4.340 0.004 0.000 0.210 264 L C 2.322 179.157 176.870 -0.058 0.000 1.073 264 L CA 1.474 56.340 54.840 0.042 0.000 0.748 264 L CB -0.706 41.377 42.059 0.040 0.000 0.891 264 L HN 0.293 nan 8.230 nan 0.000 0.431 265 N N -0.403 118.286 118.700 -0.018 0.000 2.061 265 N HA -0.291 4.451 4.740 0.004 0.000 0.193 265 N C 1.684 177.142 175.510 -0.087 0.000 1.030 265 N CA 1.853 54.875 53.050 -0.046 0.000 0.856 265 N CB -0.337 38.146 38.487 -0.006 0.000 1.023 265 N HN 0.398 nan 8.380 nan 0.000 0.424 266 W N 0.923 122.074 121.300 -0.248 0.000 2.379 266 W HA 0.073 4.736 4.660 0.005 0.000 0.307 266 W C 2.272 178.473 176.519 -0.530 0.000 1.200 266 W CA 1.960 59.109 57.345 -0.327 0.000 1.297 266 W CB -0.722 28.578 29.460 -0.266 0.000 1.140 266 W HN 0.142 nan 8.180 nan 0.000 0.507 267 A N 0.304 122.826 122.820 -0.496 0.000 2.084 267 A HA -0.256 4.067 4.320 0.004 0.000 0.221 267 A C 1.994 179.219 177.584 -0.598 0.000 1.161 267 A CA 2.307 53.791 52.037 -0.921 0.000 0.653 267 A CB -1.502 16.785 19.000 -1.189 0.000 0.802 267 A HN 0.444 nan 8.150 nan 0.000 0.457 268 S N -0.700 114.734 115.700 -0.443 0.000 2.547 268 S HA -0.168 4.305 4.470 0.004 0.000 0.235 268 S C 1.584 175.921 174.600 -0.438 0.000 0.980 268 S CA 1.125 59.134 58.200 -0.319 0.000 0.941 268 S CB -0.409 62.653 63.200 -0.231 0.000 0.763 268 S HN 0.724 nan 8.310 nan 0.000 0.532 269 Q N 0.244 119.601 119.800 -0.738 0.000 2.297 269 Q HA 0.196 4.538 4.340 0.004 0.000 0.204 269 Q C 1.758 177.278 176.000 -0.800 0.000 0.962 269 Q CA 1.162 56.421 55.803 -0.907 0.000 0.879 269 Q CB -0.209 27.579 28.738 -1.583 0.000 0.947 269 Q HN 0.667 nan 8.270 nan 0.000 0.462 270 I N -1.506 118.649 120.570 -0.692 0.000 2.681 270 I HA -0.064 4.109 4.170 0.004 0.000 0.247 270 I C -0.043 175.788 176.117 -0.477 0.000 1.091 270 I CA 0.346 61.339 61.300 -0.512 0.000 1.442 270 I CB 0.368 38.124 38.000 -0.407 0.000 1.219 270 I HN 0.012 nan 8.210 nan 0.000 0.451 271 Y N 1.460 121.610 120.300 -0.250 0.000 2.593 271 Y HA 0.312 4.865 4.550 0.004 0.000 0.331 271 Y C -1.955 173.832 175.900 -0.190 0.000 0.986 271 Y CA -2.559 55.437 58.100 -0.175 0.000 1.262 271 Y CB 0.091 38.485 38.460 -0.110 0.000 1.098 271 Y HN -0.039 nan 8.280 nan 0.000 0.506 272 P HA -0.081 nan 4.420 nan 0.000 0.231 272 P C 1.468 178.735 177.300 -0.055 0.000 1.158 272 P CA 1.096 64.140 63.100 -0.093 0.000 0.763 272 P CB 0.414 32.052 31.700 -0.103 0.000 0.805 273 G N -0.812 107.978 108.800 -0.016 0.000 2.813 273 G HA2 0.002 3.965 3.960 0.004 0.000 0.209 273 G HA3 0.002 3.965 3.960 0.004 0.000 0.209 273 G C 0.507 175.390 174.900 -0.029 0.000 1.150 273 G CA -0.159 44.930 45.100 -0.019 0.000 0.785 273 G HN 0.242 nan 8.290 nan 0.000 0.535 274 I N 0.963 121.512 120.570 -0.034 0.000 2.452 274 I HA 0.215 4.388 4.170 0.004 0.000 0.287 274 I C 0.067 176.149 176.117 -0.058 0.000 1.079 274 I CA 0.074 61.344 61.300 -0.050 0.000 1.387 274 I CB 1.076 39.041 38.000 -0.058 0.000 1.404 274 I HN -0.106 nan 8.210 nan 0.000 0.522 275 K N 4.335 124.703 120.400 -0.052 0.000 2.267 275 K HA 0.511 4.833 4.320 0.004 0.000 0.246 275 K C -0.004 176.565 176.600 -0.053 0.000 0.954 275 K CA -0.547 55.708 56.287 -0.053 0.000 0.824 275 K CB 2.833 35.305 32.500 -0.047 0.000 1.167 275 K HN 0.318 nan 8.250 nan 0.000 0.431 276 V N 2.481 122.364 119.914 -0.051 0.000 3.382 276 V HA 0.043 4.166 4.120 0.004 0.000 0.296 276 V C 1.316 177.380 176.094 -0.049 0.000 1.529 276 V CA 0.184 62.454 62.300 -0.050 0.000 1.048 276 V CB 0.147 31.944 31.823 -0.043 0.000 0.878 276 V HN 0.655 nan 8.190 nan 0.000 0.442 277 R N 0.425 120.898 120.500 -0.045 0.000 2.094 277 R HA -0.167 4.176 4.340 0.004 0.000 0.239 277 R C 2.074 178.348 176.300 -0.044 0.000 1.137 277 R CA 1.797 57.873 56.100 -0.041 0.000 0.943 277 R CB -0.480 29.798 30.300 -0.037 0.000 0.850 277 R HN 0.491 nan 8.270 nan 0.000 0.433 278 Q N 0.482 120.251 119.800 -0.050 0.000 2.135 278 Q HA -0.089 4.254 4.340 0.004 0.000 0.204 278 Q C 2.367 178.328 176.000 -0.066 0.000 0.981 278 Q CA 1.209 56.979 55.803 -0.055 0.000 0.856 278 Q CB -0.320 28.383 28.738 -0.060 0.000 0.902 278 Q HN 0.382 nan 8.270 nan 0.000 0.425 279 L N -0.846 120.330 121.223 -0.079 0.000 2.095 279 L HA -0.128 4.215 4.340 0.004 0.000 0.204 279 L C 2.613 179.446 176.870 -0.062 0.000 1.080 279 L CA 0.603 55.387 54.840 -0.093 0.000 0.759 279 L CB -0.493 41.496 42.059 -0.118 0.000 0.914 279 L HN 0.184 nan 8.230 nan 0.000 0.439 280 C N 0.130 119.400 119.300 -0.048 0.000 2.410 280 C HA -0.174 4.289 4.460 0.004 0.000 0.281 280 C C 2.829 177.802 174.990 -0.028 0.000 1.318 280 C CA 0.890 59.888 59.018 -0.033 0.000 1.776 280 C CB -0.744 26.978 27.740 -0.029 0.000 1.942 280 C HN 0.403 nan 8.230 nan 0.000 0.508 281 K N 0.412 120.793 120.400 -0.033 0.000 2.026 281 K HA -0.081 4.242 4.320 0.004 0.000 0.208 281 K C 1.755 178.341 176.600 -0.024 0.000 1.048 281 K CA 1.174 57.445 56.287 -0.027 0.000 0.929 281 K CB -0.277 32.205 32.500 -0.029 0.000 0.713 281 K HN 0.502 nan 8.250 nan 0.000 0.439 282 L N 0.668 121.872 121.223 -0.030 0.000 2.265 282 L HA -0.169 4.174 4.340 0.004 0.000 0.215 282 L C 1.772 178.635 176.870 -0.013 0.000 1.117 282 L CA 0.395 55.221 54.840 -0.024 0.000 0.782 282 L CB -0.316 41.721 42.059 -0.036 0.000 0.914 282 L HN 0.127 nan 8.230 nan 0.000 0.441 283 L N -0.009 121.206 121.223 -0.014 0.000 2.591 283 L HA 0.048 4.391 4.340 0.004 0.000 0.228 283 L C 1.415 178.283 176.870 -0.003 0.000 1.133 283 L CA 0.663 55.501 54.840 -0.005 0.000 0.880 283 L CB -0.774 41.282 42.059 -0.005 0.000 1.033 283 L HN 0.257 nan 8.230 nan 0.000 0.450 284 R N 0.173 120.670 120.500 -0.006 0.000 2.438 284 R HA 0.484 4.827 4.340 0.004 0.000 0.287 284 R C -0.068 176.231 176.300 -0.002 0.000 1.077 284 R CA 0.529 56.627 56.100 -0.005 0.000 1.034 284 R CB 0.428 30.724 30.300 -0.007 0.000 0.993 284 R HN 0.125 nan 8.270 nan 0.000 0.459 285 G N 1.996 110.796 108.800 -0.000 0.000 3.069 285 G HA2 -0.181 3.782 3.960 0.004 0.000 0.686 285 G HA3 -0.181 3.782 3.960 0.004 0.000 0.686 285 G C -0.166 174.737 174.900 0.004 0.000 1.161 285 G CA -0.348 44.753 45.100 0.002 0.000 0.804 285 G HN 0.903 nan 8.290 nan 0.000 0.608 286 T N 0.029 114.585 114.554 0.004 0.000 4.578 286 T HA 0.433 4.785 4.350 0.004 0.000 0.236 286 T C 0.738 175.442 174.700 0.007 0.000 1.038 286 T CA 0.118 62.221 62.100 0.005 0.000 1.067 286 T CB -0.236 68.635 68.868 0.004 0.000 1.390 286 T HN 0.693 nan 8.240 nan 0.000 1.076 287 K N 1.141 121.546 120.400 0.009 0.000 2.087 287 K HA 0.676 4.999 4.320 0.004 0.000 0.255 287 K C 0.241 176.848 176.600 0.012 0.000 0.988 287 K CA -0.952 55.342 56.287 0.011 0.000 0.915 287 K CB 0.951 33.459 32.500 0.013 0.000 1.043 287 K HN 0.385 nan 8.250 nan 0.000 0.457 288 A N 1.794 124.621 122.820 0.012 0.000 2.477 288 A HA 0.082 4.405 4.320 0.004 0.000 0.246 288 A C 1.109 178.703 177.584 0.016 0.000 1.078 288 A CA -0.491 51.553 52.037 0.012 0.000 0.770 288 A CB -0.008 18.998 19.000 0.010 0.000 1.011 288 A HN 0.642 nan 8.150 nan 0.000 0.494 289 L N 2.487 123.719 121.223 0.015 0.000 2.129 289 L HA -0.169 4.174 4.340 0.004 0.000 0.212 289 L C 2.780 179.663 176.870 0.021 0.000 1.087 289 L CA 2.760 57.612 54.840 0.020 0.000 0.757 289 L CB -1.072 40.997 42.059 0.016 0.000 0.896 289 L HN 0.922 nan 8.230 nan 0.000 0.434 290 T N -3.612 110.951 114.554 0.015 0.000 3.113 290 T HA -0.019 4.333 4.350 0.004 0.000 0.256 290 T C 0.797 175.507 174.700 0.017 0.000 1.131 290 T CA -0.163 61.944 62.100 0.012 0.000 1.074 290 T CB -0.412 68.459 68.868 0.005 0.000 0.944 290 T HN 0.260 nan 8.240 nan 0.000 0.516 291 E N 1.962 122.175 120.200 0.021 0.000 2.415 291 E HA 0.225 4.578 4.350 0.004 0.000 0.263 291 E C -0.559 176.062 176.600 0.036 0.000 0.995 291 E CA -0.327 56.087 56.400 0.024 0.000 0.915 291 E CB 0.524 30.237 29.700 0.022 0.000 0.951 291 E HN 0.161 nan 8.360 nan 0.000 0.449 292 V N 6.633 126.568 119.914 0.035 0.000 2.530 292 V HA 0.242 4.365 4.120 0.004 0.000 0.282 292 V C 0.418 176.547 176.094 0.059 0.000 1.048 292 V CA -0.201 62.130 62.300 0.051 0.000 0.997 292 V CB 0.446 32.291 31.823 0.037 0.000 0.987 292 V HN 0.636 nan 8.190 nan 0.000 0.477 293 I N 7.083 127.705 120.570 0.088 0.000 2.418 293 I HA 0.405 4.577 4.170 0.004 0.000 0.287 293 I C -2.282 173.888 176.117 0.089 0.000 1.008 293 I CA -1.863 59.481 61.300 0.073 0.000 1.104 293 I CB 2.707 40.742 38.000 0.059 0.000 1.264 293 I HN 0.470 nan 8.210 nan 0.000 0.438 294 P HA 0.254 nan 4.420 nan 0.000 0.279 294 P C -0.893 176.419 177.300 0.022 0.000 1.239 294 P CA -0.535 62.600 63.100 0.058 0.000 0.789 294 P CB 1.375 33.099 31.700 0.040 0.000 0.933 295 L N 3.226 124.452 121.223 0.006 0.000 2.367 295 L HA 0.196 4.539 4.340 0.004 0.000 0.275 295 L C 1.353 178.199 176.870 -0.040 0.000 1.129 295 L CA 0.556 55.362 54.840 -0.058 0.000 0.839 295 L CB 0.160 42.143 42.059 -0.126 0.000 1.133 295 L HN 0.471 nan 8.230 nan 0.000 0.453 296 T N -0.897 113.628 114.554 -0.048 0.000 2.918 296 T HA 0.095 4.447 4.350 0.004 0.000 0.302 296 T C 1.029 175.705 174.700 -0.040 0.000 1.045 296 T CA -0.599 61.480 62.100 -0.035 0.000 1.114 296 T CB 0.824 69.671 68.868 -0.035 0.000 0.965 296 T HN 0.616 nan 8.240 nan 0.000 0.540 297 E N 0.899 121.082 120.200 -0.028 0.000 2.219 297 E HA -0.187 4.165 4.350 0.004 0.000 0.198 297 E C 1.692 178.271 176.600 -0.034 0.000 0.998 297 E CA 1.503 57.887 56.400 -0.027 0.000 0.818 297 E CB -0.187 29.503 29.700 -0.017 0.000 0.741 297 E HN 0.802 nan 8.360 nan 0.000 0.477 298 E N -0.402 119.776 120.200 -0.036 0.000 2.107 298 E HA -0.026 4.327 4.350 0.004 0.000 0.191 298 E C 1.856 178.424 176.600 -0.054 0.000 0.982 298 E CA 1.184 57.560 56.400 -0.039 0.000 0.809 298 E CB -0.438 29.241 29.700 -0.035 0.000 0.756 298 E HN 0.360 nan 8.360 nan 0.000 0.459 299 A N 1.250 124.030 122.820 -0.068 0.000 1.898 299 A HA -0.169 4.153 4.320 0.004 0.000 0.216 299 A C 1.966 179.482 177.584 -0.113 0.000 1.181 299 A CA 1.201 53.179 52.037 -0.097 0.000 0.620 299 A CB -0.327 18.603 19.000 -0.117 0.000 0.819 299 A HN 0.091 nan 8.150 nan 0.000 0.442 300 E N -0.485 119.657 120.200 -0.096 0.000 2.118 300 E HA -0.211 4.142 4.350 0.004 0.000 0.195 300 E C 1.967 178.527 176.600 -0.066 0.000 0.992 300 E CA 1.420 57.768 56.400 -0.087 0.000 0.804 300 E CB -0.346 29.323 29.700 -0.052 0.000 0.741 300 E HN 0.554 nan 8.360 nan 0.000 0.458 301 L N 1.533 122.724 121.223 -0.054 0.000 2.005 301 L HA -0.136 4.207 4.340 0.004 0.000 0.207 301 L C 2.378 179.219 176.870 -0.049 0.000 1.072 301 L CA 1.985 56.800 54.840 -0.042 0.000 0.744 301 L CB -0.576 41.462 42.059 -0.034 0.000 0.895 301 L HN 0.039 nan 8.230 nan 0.000 0.433 302 E N -0.368 119.797 120.200 -0.058 0.000 2.108 302 E HA -0.308 4.045 4.350 0.004 0.000 0.203 302 E C 2.302 178.861 176.600 -0.069 0.000 1.022 302 E CA 2.225 58.588 56.400 -0.062 0.000 0.823 302 E CB -0.380 29.278 29.700 -0.070 0.000 0.744 302 E HN 0.610 nan 8.360 nan 0.000 0.456 303 L N 0.083 121.252 121.223 -0.091 0.000 1.994 303 L HA -0.189 4.154 4.340 0.004 0.000 0.208 303 L C 2.571 179.404 176.870 -0.062 0.000 1.071 303 L CA 1.440 56.221 54.840 -0.098 0.000 0.745 303 L CB -0.415 41.550 42.059 -0.157 0.000 0.892 303 L HN 0.262 nan 8.230 nan 0.000 0.431 304 A N -0.692 122.098 122.820 -0.050 0.000 1.940 304 A HA -0.307 4.015 4.320 0.004 0.000 0.219 304 A C 2.136 179.702 177.584 -0.029 0.000 1.176 304 A CA 2.078 54.098 52.037 -0.029 0.000 0.631 304 A CB -0.581 18.406 19.000 -0.022 0.000 0.814 304 A HN 0.592 nan 8.150 nan 0.000 0.446 305 E N -0.286 119.894 120.200 -0.035 0.000 2.072 305 E HA -0.189 4.164 4.350 0.004 0.000 0.191 305 E C 1.762 178.338 176.600 -0.041 0.000 0.985 305 E CA 1.169 57.550 56.400 -0.033 0.000 0.801 305 E CB -0.080 29.600 29.700 -0.033 0.000 0.750 305 E HN 0.579 nan 8.360 nan 0.000 0.452 306 N N 0.638 119.309 118.700 -0.048 0.000 2.120 306 N HA -0.130 4.612 4.740 0.004 0.000 0.188 306 N C 1.695 177.167 175.510 -0.064 0.000 1.024 306 N CA 0.946 53.962 53.050 -0.057 0.000 0.852 306 N CB -0.254 38.206 38.487 -0.045 0.000 1.003 306 N HN 0.143 nan 8.380 nan 0.000 0.424 307 R N 0.860 121.333 120.500 -0.045 0.000 2.117 307 R HA -0.088 4.254 4.340 0.004 0.000 0.243 307 R C 1.774 178.044 176.300 -0.050 0.000 1.143 307 R CA 0.970 57.046 56.100 -0.040 0.000 0.968 307 R CB -0.078 30.211 30.300 -0.018 0.000 0.863 307 R HN 0.307 nan 8.270 nan 0.000 0.444 308 E N 0.762 120.937 120.200 -0.042 0.000 2.031 308 E HA -0.170 4.183 4.350 0.004 0.000 0.193 308 E C 2.099 178.668 176.600 -0.052 0.000 0.994 308 E CA 1.184 57.565 56.400 -0.033 0.000 0.800 308 E CB -0.201 29.488 29.700 -0.019 0.000 0.752 308 E HN 0.374 nan 8.360 nan 0.000 0.447 309 I N 1.101 121.622 120.570 -0.083 0.000 2.264 309 I HA -0.269 3.903 4.170 0.004 0.000 0.248 309 I C 2.333 178.283 176.117 -0.278 0.000 1.111 309 I CA 0.920 62.145 61.300 -0.126 0.000 1.382 309 I CB -0.305 37.617 38.000 -0.129 0.000 1.060 309 I HN 0.044 nan 8.210 nan 0.000 0.418 310 L N 0.360 121.402 121.223 -0.303 0.000 2.478 310 L HA -0.092 4.251 4.340 0.004 0.000 0.223 310 L C 2.144 178.935 176.870 -0.133 0.000 1.140 310 L CA 0.701 55.334 54.840 -0.346 0.000 0.842 310 L CB -0.496 41.439 42.059 -0.208 0.000 0.953 310 L HN 0.184 nan 8.230 nan 0.000 0.452 311 K N 0.318 120.678 120.400 -0.066 0.000 2.515 311 K HA -0.010 4.313 4.320 0.004 0.000 0.196 311 K C 0.003 176.632 176.600 0.049 0.000 1.038 311 K CA 0.688 56.973 56.287 -0.002 0.000 0.967 311 K CB 0.184 32.688 32.500 0.006 0.000 0.780 311 K HN 0.383 nan 8.250 nan 0.000 0.483 312 E N -0.298 119.952 120.200 0.084 0.000 2.392 312 E HA 0.213 4.566 4.350 0.004 0.000 0.279 312 E C -2.747 174.028 176.600 0.292 0.000 0.964 312 E CA -2.097 54.401 56.400 0.163 0.000 0.777 312 E CB 2.470 32.269 29.700 0.164 0.000 1.249 312 E HN -0.113 nan 8.360 nan 0.000 0.449 313 P HA -0.011 nan 4.420 nan 0.000 0.272 313 P C -0.066 177.322 177.300 0.148 0.000 1.223 313 P CA -0.278 62.972 63.100 0.250 0.000 0.784 313 P CB 0.735 32.539 31.700 0.172 0.000 0.923 314 V N 4.047 123.902 119.914 -0.098 0.000 2.694 314 V HA -0.053 4.070 4.120 0.004 0.000 0.306 314 V C 0.600 176.664 176.094 -0.049 0.000 1.054 314 V CA 0.258 62.403 62.300 -0.258 0.000 1.161 314 V CB -0.871 30.660 31.823 -0.486 0.000 0.916 314 V HN 0.497 nan 8.190 nan 0.000 0.490 315 H N 4.791 123.810 119.070 -0.084 0.000 2.679 315 H HA 0.454 5.013 4.556 0.005 0.000 0.369 315 H C 1.334 176.566 175.328 -0.160 0.000 1.178 315 H CA -0.060 55.936 56.048 -0.088 0.000 1.419 315 H CB 0.791 30.536 29.762 -0.030 0.000 1.458 315 H HN 1.085 nan 8.280 nan 0.000 0.605 316 G N 0.531 109.250 108.800 -0.136 0.000 2.176 316 G HA2 -0.295 3.668 3.960 0.004 0.000 0.253 316 G HA3 -0.295 3.668 3.960 0.004 0.000 0.253 316 G C 0.181 174.797 174.900 -0.472 0.000 0.979 316 G CA 0.234 45.170 45.100 -0.273 0.000 0.641 316 G HN 0.710 nan 8.290 nan 0.000 0.530 317 V N -1.381 118.239 119.914 -0.490 0.000 2.353 317 V HA 0.788 4.910 4.120 0.004 0.000 0.264 317 V C -0.358 175.496 176.094 -0.402 0.000 1.049 317 V CA -1.541 60.569 62.300 -0.316 0.000 0.896 317 V CB 0.027 31.781 31.823 -0.115 0.000 1.025 317 V HN 0.298 nan 8.190 nan 0.000 0.475 318 Y N 4.280 124.634 120.300 0.090 0.000 2.376 318 Y HA 0.500 5.052 4.550 0.005 0.000 0.340 318 Y C -0.145 175.832 175.900 0.128 0.000 0.965 318 Y CA -1.517 56.655 58.100 0.120 0.000 1.078 318 Y CB 1.502 40.010 38.460 0.080 0.000 1.193 318 Y HN 0.770 nan 8.280 nan 0.000 0.452 319 Y N 3.369 123.801 120.300 0.220 0.000 2.610 319 Y HA 0.133 4.685 4.550 0.004 0.000 0.332 319 Y C -0.129 175.812 175.900 0.068 0.000 1.201 319 Y CA 0.105 58.260 58.100 0.090 0.000 1.465 319 Y CB 0.498 39.063 38.460 0.174 0.000 1.283 319 Y HN 0.597 nan 8.280 nan 0.000 0.563 320 D N 8.144 128.109 120.400 -0.726 0.000 2.440 320 D HA 0.273 4.916 4.640 0.004 0.000 0.239 320 D C -2.187 173.515 176.300 -0.996 0.000 1.084 320 D CA -2.295 51.340 54.000 -0.609 0.000 0.843 320 D CB 2.066 42.684 40.800 -0.302 0.000 1.097 320 D HN 0.350 nan 8.370 nan 0.000 0.531 321 P HA -0.128 nan 4.420 nan 0.000 0.218 321 P C 1.108 178.269 177.300 -0.232 0.000 1.148 321 P CA 1.008 63.856 63.100 -0.419 0.000 0.822 321 P CB 0.216 31.880 31.700 -0.062 0.000 0.784 322 S N -2.513 113.064 115.700 -0.207 0.000 2.650 322 S HA 0.100 4.573 4.470 0.004 0.000 0.219 322 S C 0.635 175.152 174.600 -0.137 0.000 0.960 322 S CA 0.102 58.225 58.200 -0.129 0.000 0.925 322 S CB -0.599 62.545 63.200 -0.094 0.000 0.775 322 S HN 0.044 nan 8.310 nan 0.000 0.525 323 K N 1.403 121.684 120.400 -0.198 0.000 2.375 323 K HA 0.342 4.665 4.320 0.004 0.000 0.249 323 K C -1.242 175.257 176.600 -0.168 0.000 0.942 323 K CA -0.796 55.390 56.287 -0.167 0.000 0.806 323 K CB 1.212 33.612 32.500 -0.168 0.000 1.227 323 K HN 0.159 nan 8.250 nan 0.000 0.430 324 D N 1.729 122.047 120.400 -0.136 0.000 2.449 324 D HA -0.012 4.631 4.640 0.004 0.000 0.236 324 D C -0.229 175.951 176.300 -0.199 0.000 1.149 324 D CA 0.171 54.085 54.000 -0.143 0.000 0.878 324 D CB 0.784 41.505 40.800 -0.131 0.000 1.198 324 D HN 0.067 nan 8.370 nan 0.000 0.446 325 L N 2.681 123.768 121.223 -0.226 0.000 2.312 325 L HA 0.407 4.749 4.340 0.004 0.000 0.281 325 L C -0.237 176.389 176.870 -0.407 0.000 1.070 325 L CA -0.225 54.414 54.840 -0.335 0.000 0.805 325 L CB 1.003 42.850 42.059 -0.352 0.000 1.174 325 L HN 0.263 nan 8.230 nan 0.000 0.434 326 I N 3.404 123.633 120.570 -0.568 0.000 2.545 326 I HA 0.665 4.838 4.170 0.004 0.000 0.292 326 I C -0.550 175.112 176.117 -0.759 0.000 1.040 326 I CA -0.785 60.098 61.300 -0.695 0.000 1.068 326 I CB 2.031 39.495 38.000 -0.893 0.000 1.251 326 I HN 0.660 nan 8.210 nan 0.000 0.424 327 A N 5.227 127.627 122.820 -0.700 0.000 2.319 327 A HA 0.627 4.949 4.320 0.004 0.000 0.310 327 A C -0.790 176.571 177.584 -0.372 0.000 1.152 327 A CA -0.504 51.160 52.037 -0.622 0.000 0.783 327 A CB 1.038 19.379 19.000 -1.097 0.000 1.184 327 A HN 0.736 nan 8.150 nan 0.000 0.474 328 E N 1.972 122.101 120.200 -0.117 0.000 2.171 328 E HA 0.571 4.923 4.350 0.004 0.000 0.271 328 E C -1.167 175.499 176.600 0.110 0.000 0.916 328 E CA -0.359 56.060 56.400 0.032 0.000 0.774 328 E CB 1.798 31.580 29.700 0.136 0.000 1.128 328 E HN 0.646 nan 8.360 nan 0.000 0.403 329 I N 2.633 123.294 120.570 0.152 0.000 2.509 329 I HA 0.244 4.417 4.170 0.004 0.000 0.293 329 I C -0.765 175.506 176.117 0.257 0.000 1.020 329 I CA -0.864 60.584 61.300 0.246 0.000 1.088 329 I CB 1.879 40.037 38.000 0.264 0.000 1.267 329 I HN 0.319 nan 8.210 nan 0.000 0.430 330 Q N 4.612 124.583 119.800 0.286 0.000 2.321 330 Q HA 0.349 4.692 4.340 0.004 0.000 0.270 330 Q C -0.727 175.370 176.000 0.162 0.000 1.032 330 Q CA -0.774 55.154 55.803 0.207 0.000 0.784 330 Q CB 2.368 31.198 28.738 0.154 0.000 1.264 330 Q HN 0.340 nan 8.270 nan 0.000 0.448 331 K N 1.906 122.310 120.400 0.007 0.000 2.379 331 K HA 0.036 4.358 4.320 0.004 0.000 0.284 331 K C 0.056 176.449 176.600 -0.344 0.000 1.044 331 K CA 0.208 56.212 56.287 -0.472 0.000 0.974 331 K CB 0.637 32.853 32.500 -0.473 0.000 0.962 331 K HN 0.566 nan 8.250 nan 0.000 0.474 332 Q N 2.533 122.068 119.800 -0.442 0.000 2.247 332 Q HA 0.137 4.480 4.340 0.004 0.000 0.211 332 Q C 0.485 176.332 176.000 -0.254 0.000 0.861 332 Q CA 0.529 56.186 55.803 -0.244 0.000 0.949 332 Q CB 1.063 29.717 28.738 -0.140 0.000 1.115 332 Q HN 1.031 nan 8.270 nan 0.000 0.507 333 G N 1.413 109.989 108.800 -0.373 0.000 2.829 333 G HA2 -0.288 3.675 3.960 0.004 0.000 0.628 333 G HA3 -0.288 3.675 3.960 0.004 0.000 0.628 333 G C -0.150 174.635 174.900 -0.192 0.000 1.412 333 G CA -0.023 44.926 45.100 -0.251 0.000 0.864 333 G HN 0.166 nan 8.290 nan 0.000 0.544 334 Q N -1.730 117.999 119.800 -0.119 0.000 2.393 334 Q HA -0.136 4.207 4.340 0.004 0.000 0.235 334 Q C 2.309 178.275 176.000 -0.057 0.000 0.823 334 Q CA 3.564 59.325 55.803 -0.071 0.000 1.284 334 Q CB -1.559 27.142 28.738 -0.062 0.000 1.669 334 Q HN 2.860 nan 8.270 nan 0.000 0.597 335 G N -2.202 106.549 108.800 -0.081 0.000 2.176 335 G HA2 -0.289 3.673 3.960 0.004 0.000 0.232 335 G HA3 -0.289 3.673 3.960 0.004 0.000 0.232 335 G C -0.098 174.802 174.900 0.000 0.000 0.986 335 G CA 0.165 45.272 45.100 0.011 0.000 0.643 335 G HN 0.298 nan 8.290 nan 0.000 0.522 336 Q N -0.839 118.869 119.800 -0.154 0.000 2.260 336 Q HA 0.715 5.058 4.340 0.004 0.000 0.242 336 Q C -0.565 175.264 176.000 -0.286 0.000 0.932 336 Q CA 0.069 55.819 55.803 -0.088 0.000 0.891 336 Q CB 0.826 29.525 28.738 -0.065 0.000 1.222 336 Q HN 0.444 nan 8.270 nan 0.000 0.453 337 W N -0.229 121.144 121.300 0.123 0.000 3.256 337 W HA 0.542 5.204 4.660 0.004 0.000 0.324 337 W C -0.843 175.812 176.519 0.227 0.000 1.196 337 W CA -0.723 56.745 57.345 0.205 0.000 1.206 337 W CB 1.405 31.066 29.460 0.336 0.000 1.385 337 W HN 0.552 nan 8.180 nan 0.000 0.522 338 T N -0.253 114.535 114.554 0.390 0.000 2.887 338 T HA 0.820 5.172 4.350 0.004 0.000 0.288 338 T C -1.200 173.658 174.700 0.262 0.000 1.021 338 T CA -0.750 61.498 62.100 0.247 0.000 1.000 338 T CB 1.810 70.760 68.868 0.136 0.000 1.034 338 T HN 0.471 nan 8.240 nan 0.000 0.467 339 Y N -0.294 120.031 120.300 0.041 0.000 2.615 339 Y HA 0.828 5.380 4.550 0.004 0.000 0.341 339 Y C -1.506 174.328 175.900 -0.110 0.000 1.089 339 Y CA -1.467 56.621 58.100 -0.020 0.000 1.049 339 Y CB 1.696 40.163 38.460 0.012 0.000 1.296 339 Y HN 0.602 nan 8.280 nan 0.000 0.470 340 Q N 2.248 122.070 119.800 0.037 0.000 2.263 340 Q HA 0.515 4.858 4.340 0.004 0.000 0.262 340 Q C -1.869 174.192 176.000 0.102 0.000 0.984 340 Q CA -0.420 55.380 55.803 -0.005 0.000 0.813 340 Q CB 2.658 31.352 28.738 -0.074 0.000 1.299 340 Q HN 0.705 nan 8.270 nan 0.000 0.428 341 I N 3.843 124.466 120.570 0.089 0.000 2.353 341 I HA 0.531 4.703 4.170 0.004 0.000 0.293 341 I C -0.649 175.460 176.117 -0.013 0.000 0.992 341 I CA -0.478 60.776 61.300 -0.076 0.000 1.268 341 I CB 0.304 38.273 38.000 -0.051 0.000 1.387 341 I HN 0.577 nan 8.210 nan 0.000 0.478 342 Y N 2.830 123.033 120.300 -0.162 0.000 2.725 342 Y HA 0.564 5.117 4.550 0.004 0.000 0.333 342 Y C -0.181 175.614 175.900 -0.174 0.000 1.242 342 Y CA -0.937 57.078 58.100 -0.142 0.000 1.059 342 Y CB 0.955 39.348 38.460 -0.110 0.000 1.306 342 Y HN 0.487 nan 8.280 nan 0.000 0.454 343 Q N -0.286 119.570 119.800 0.094 0.000 2.342 343 Q HA 0.304 4.646 4.340 0.004 0.000 0.261 343 Q C -0.724 175.356 176.000 0.134 0.000 0.841 343 Q CA 0.127 55.917 55.803 -0.021 0.000 0.969 343 Q CB 1.625 30.308 28.738 -0.091 0.000 1.136 343 Q HN 0.705 nan 8.270 nan 0.000 0.528 344 E N 1.944 122.268 120.200 0.206 0.000 2.234 344 E HA 0.273 4.626 4.350 0.004 0.000 0.266 344 E C -2.650 173.897 176.600 -0.088 0.000 0.877 344 E CA -2.477 53.971 56.400 0.079 0.000 0.758 344 E CB 2.286 31.990 29.700 0.007 0.000 1.170 344 E HN -0.090 nan 8.360 nan 0.000 0.415 345 P HA -0.090 nan 4.420 nan 0.000 0.261 345 P C -0.317 176.608 177.300 -0.625 0.000 1.183 345 P CA 0.585 63.171 63.100 -0.858 0.000 0.761 345 P CB 0.108 31.385 31.700 -0.705 0.000 0.785 346 F N 0.435 120.122 119.950 -0.438 0.000 2.517 346 F HA -0.192 4.338 4.527 0.004 0.000 0.434 346 F C 0.716 176.390 175.800 -0.210 0.000 0.564 346 F CA 0.915 58.742 58.000 -0.289 0.000 1.414 346 F CB -1.943 36.863 39.000 -0.323 0.000 2.009 346 F HN 0.364 nan 8.300 nan 0.000 0.274 347 K N 1.498 121.865 120.400 -0.055 0.000 2.526 347 K HA 0.278 4.601 4.320 0.004 0.000 0.214 347 K C -0.243 176.382 176.600 0.042 0.000 1.088 347 K CA -0.473 55.803 56.287 -0.019 0.000 1.058 347 K CB 0.259 32.745 32.500 -0.023 0.000 1.653 347 K HN 0.005 nan 8.250 nan 0.000 0.521 348 N N 2.173 120.915 118.700 0.070 0.000 2.475 348 N HA 0.057 4.800 4.740 0.004 0.000 0.267 348 N C 1.050 176.637 175.510 0.129 0.000 1.169 348 N CA 0.048 53.181 53.050 0.139 0.000 0.947 348 N CB 1.010 39.588 38.487 0.152 0.000 1.061 348 N HN 0.285 nan 8.380 nan 0.000 0.466 349 L N 1.017 122.326 121.223 0.143 0.000 2.179 349 L HA 0.089 4.432 4.340 0.004 0.000 0.208 349 L C 1.043 178.069 176.870 0.260 0.000 1.096 349 L CA 0.964 55.926 54.840 0.204 0.000 0.779 349 L CB 0.010 42.184 42.059 0.191 0.000 0.922 349 L HN 0.489 nan 8.230 nan 0.000 0.443 350 K N -0.595 119.940 120.400 0.224 0.000 2.568 350 K HA 0.394 4.717 4.320 0.004 0.000 0.273 350 K C -1.327 175.328 176.600 0.091 0.000 0.951 350 K CA -0.432 55.974 56.287 0.198 0.000 0.854 350 K CB 2.174 34.850 32.500 0.294 0.000 1.424 350 K HN -0.051 nan 8.250 nan 0.000 0.427 351 T N -1.099 113.439 114.554 -0.027 0.000 2.868 351 T HA 0.866 5.218 4.350 0.004 0.000 0.306 351 T C -0.385 174.014 174.700 -0.501 0.000 1.224 351 T CA -0.505 61.432 62.100 -0.271 0.000 1.012 351 T CB 1.948 70.743 68.868 -0.122 0.000 1.221 351 T HN 0.774 nan 8.240 nan 0.000 0.499 352 G N 0.334 108.529 108.800 -1.008 0.000 2.559 352 G HA2 0.581 4.544 3.960 0.004 0.000 0.291 352 G HA3 0.581 4.544 3.960 0.004 0.000 0.291 352 G C -2.110 172.509 174.900 -0.468 0.000 1.424 352 G CA -0.996 43.650 45.100 -0.756 0.000 0.786 352 G HN 0.819 nan 8.290 nan 0.000 0.485 353 K N -0.686 119.699 120.400 -0.024 0.000 2.259 353 K HA 0.680 5.003 4.320 0.004 0.000 0.252 353 K C -1.926 174.881 176.600 0.344 0.000 0.936 353 K CA -0.967 55.415 56.287 0.159 0.000 0.810 353 K CB 2.093 34.650 32.500 0.095 0.000 1.143 353 K HN 0.587 nan 8.250 nan 0.000 0.427 354 Y N 1.851 122.313 120.300 0.269 0.000 2.406 354 Y HA 0.597 5.150 4.550 0.004 0.000 0.340 354 Y C -1.618 174.441 175.900 0.264 0.000 0.975 354 Y CA -0.734 57.517 58.100 0.251 0.000 1.056 354 Y CB 1.767 40.374 38.460 0.246 0.000 1.210 354 Y HN 0.644 nan 8.280 nan 0.000 0.448 355 A N 6.782 129.345 122.820 -0.428 0.000 2.305 355 A HA 0.625 4.948 4.320 0.004 0.000 0.322 355 A C -0.511 176.604 177.584 -0.781 0.000 1.187 355 A CA -0.991 50.810 52.037 -0.393 0.000 0.825 355 A CB 0.411 19.323 19.000 -0.148 0.000 1.164 355 A HN 0.954 nan 8.150 nan 0.000 0.498 356 R N 1.975 122.219 120.500 -0.427 0.000 2.638 356 R HA 0.223 4.565 4.340 0.004 0.000 0.268 356 R C -0.270 175.930 176.300 -0.166 0.000 1.006 356 R CA -0.045 55.895 56.100 -0.267 0.000 1.088 356 R CB -0.062 30.241 30.300 0.005 0.000 0.950 356 R HN 0.501 nan 8.270 nan 0.000 0.419 357 M N 2.732 122.301 119.600 -0.053 0.000 2.245 357 M HA 0.075 4.558 4.480 0.004 0.000 0.330 357 M C 0.024 176.289 176.300 -0.058 0.000 1.098 357 M CA 0.150 55.444 55.300 -0.010 0.000 1.172 357 M CB 0.816 33.438 32.600 0.038 0.000 1.467 357 M HN 0.636 nan 8.290 nan 0.000 0.454 358 R N 1.844 122.327 120.500 -0.028 0.000 2.458 358 R HA 0.417 4.759 4.340 0.004 0.000 0.303 358 R C 0.804 177.032 176.300 -0.119 0.000 1.013 358 R CA 0.514 56.600 56.100 -0.022 0.000 1.026 358 R CB -0.654 29.667 30.300 0.034 0.000 0.948 358 R HN 0.916 nan 8.270 nan 0.000 0.417 359 G N 1.683 110.238 108.800 -0.409 0.000 2.481 359 G HA2 -0.270 3.692 3.960 0.004 0.000 0.200 359 G HA3 -0.270 3.692 3.960 0.004 0.000 0.200 359 G C 0.668 175.026 174.900 -0.903 0.000 1.012 359 G CA -0.156 44.565 45.100 -0.632 0.000 0.676 359 G HN 0.825 nan 8.290 nan 0.000 0.488 360 A N 1.662 124.134 122.820 -0.580 0.000 2.359 360 A HA 0.433 4.755 4.320 0.004 0.000 0.240 360 A C 1.418 178.863 177.584 -0.233 0.000 1.306 360 A CA 0.890 52.728 52.037 -0.331 0.000 0.898 360 A CB -1.082 17.805 19.000 -0.188 0.000 0.956 360 A HN 0.791 nan 8.150 nan 0.000 0.497 361 H N -0.528 118.543 119.070 0.001 0.000 2.561 361 H HA -0.105 4.454 4.556 0.004 0.000 0.289 361 H C 1.392 176.722 175.328 0.002 0.000 1.054 361 H CA 1.389 57.441 56.048 0.005 0.000 1.210 361 H CB -0.480 29.283 29.762 0.001 0.000 1.353 361 H HN 0.628 nan 8.280 nan 0.000 0.601 362 T N -2.877 111.731 114.554 0.090 0.000 3.046 362 T HA -0.004 4.348 4.350 0.004 0.000 0.270 362 T C 0.263 174.962 174.700 -0.002 0.000 0.920 362 T CA -0.474 61.657 62.100 0.051 0.000 0.874 362 T CB 0.194 69.095 68.868 0.054 0.000 1.214 362 T HN 0.135 nan 8.240 nan 0.000 0.536 363 N N 1.260 119.938 118.700 -0.038 0.000 2.407 363 N HA 0.321 5.063 4.740 0.004 0.000 0.277 363 N C -0.287 175.201 175.510 -0.036 0.000 0.995 363 N CA -0.302 52.693 53.050 -0.092 0.000 0.903 363 N CB 1.947 40.312 38.487 -0.203 0.000 1.218 363 N HN -0.040 nan 8.380 nan 0.000 0.487 364 D N 2.664 123.089 120.400 0.042 0.000 2.137 364 D HA -0.053 4.589 4.640 0.004 0.000 0.202 364 D C 1.734 178.106 176.300 0.120 0.000 0.970 364 D CA 1.016 55.141 54.000 0.208 0.000 0.837 364 D CB 0.382 41.347 40.800 0.275 0.000 0.981 364 D HN 0.377 nan 8.370 nan 0.000 0.475 365 V N 1.442 121.381 119.914 0.042 0.000 2.392 365 V HA -0.198 3.924 4.120 0.004 0.000 0.249 365 V C 2.474 178.487 176.094 -0.134 0.000 1.059 365 V CA 1.261 63.604 62.300 0.073 0.000 1.051 365 V CB -0.372 31.538 31.823 0.145 0.000 0.658 365 V HN 0.130 nan 8.190 nan 0.000 0.455 366 K N 0.283 120.403 120.400 -0.467 0.000 1.973 366 K HA -0.206 4.116 4.320 0.004 0.000 0.212 366 K C 2.313 178.754 176.600 -0.265 0.000 1.047 366 K CA 1.973 57.852 56.287 -0.681 0.000 0.937 366 K CB -0.382 31.701 32.500 -0.696 0.000 0.721 366 K HN 0.580 nan 8.250 nan 0.000 0.440 367 Q N 0.631 120.330 119.800 -0.168 0.000 2.077 367 Q HA -0.163 4.179 4.340 0.004 0.000 0.206 367 Q C 2.281 178.057 176.000 -0.372 0.000 0.989 367 Q CA 1.462 57.192 55.803 -0.121 0.000 0.853 367 Q CB -0.216 28.553 28.738 0.053 0.000 0.907 367 Q HN 0.290 nan 8.270 nan 0.000 0.418 368 L N 0.863 121.781 121.223 -0.509 0.000 2.012 368 L HA -0.216 4.127 4.340 0.004 0.000 0.210 368 L C 2.656 179.429 176.870 -0.161 0.000 1.073 368 L CA 2.156 56.666 54.840 -0.549 0.000 0.748 368 L CB -0.859 41.053 42.059 -0.244 0.000 0.891 368 L HN 0.525 nan 8.230 nan 0.000 0.431 369 T N -3.577 111.033 114.554 0.094 0.000 2.746 369 T HA -0.224 4.128 4.350 0.004 0.000 0.267 369 T C 1.565 176.288 174.700 0.038 0.000 1.039 369 T CA 1.346 63.608 62.100 0.271 0.000 1.142 369 T CB -0.435 68.642 68.868 0.349 0.000 0.866 369 T HN 0.415 nan 8.240 nan 0.000 0.444 370 E N 1.736 121.884 120.200 -0.086 0.000 2.058 370 E HA -0.070 4.282 4.350 0.004 0.000 0.194 370 E C 2.718 179.101 176.600 -0.361 0.000 0.997 370 E CA 1.150 57.451 56.400 -0.164 0.000 0.801 370 E CB -0.465 29.189 29.700 -0.078 0.000 0.746 370 E HN 0.679 nan 8.360 nan 0.000 0.450 371 A N 1.044 123.502 122.820 -0.603 0.000 1.883 371 A HA -0.177 4.146 4.320 0.004 0.000 0.217 371 A C 2.551 179.875 177.584 -0.433 0.000 1.186 371 A CA 1.457 52.979 52.037 -0.859 0.000 0.624 371 A CB -0.840 17.627 19.000 -0.889 0.000 0.822 371 A HN 0.132 nan 8.150 nan 0.000 0.444 372 V N -0.049 119.702 119.914 -0.271 0.000 2.332 372 V HA -0.357 3.766 4.120 0.004 0.000 0.248 372 V C 2.668 178.698 176.094 -0.108 0.000 1.055 372 V CA 2.408 64.551 62.300 -0.262 0.000 1.038 372 V CB -0.952 30.711 31.823 -0.266 0.000 0.651 372 V HN 0.657 nan 8.190 nan 0.000 0.450 373 Q N -0.279 119.483 119.800 -0.063 0.000 2.016 373 Q HA -0.233 4.110 4.340 0.004 0.000 0.200 373 Q C 2.410 178.439 176.000 0.049 0.000 0.978 373 Q CA 1.781 57.608 55.803 0.042 0.000 0.833 373 Q CB -0.269 28.345 28.738 -0.208 0.000 0.895 373 Q HN 0.577 nan 8.270 nan 0.000 0.427 374 K N 0.977 121.303 120.400 -0.123 0.000 2.044 374 K HA -0.206 4.117 4.320 0.004 0.000 0.210 374 K C 1.949 178.417 176.600 -0.220 0.000 1.049 374 K CA 1.502 57.689 56.287 -0.166 0.000 0.927 374 K CB -0.171 32.157 32.500 -0.288 0.000 0.713 374 K HN 0.140 nan 8.250 nan 0.000 0.443 375 I N 0.576 120.979 120.570 -0.277 0.000 2.226 375 I HA -0.267 3.906 4.170 0.004 0.000 0.245 375 I C 2.187 178.239 176.117 -0.108 0.000 1.100 375 I CA 1.467 62.580 61.300 -0.311 0.000 1.374 375 I CB -0.448 37.361 38.000 -0.318 0.000 1.057 375 I HN 0.256 nan 8.210 nan 0.000 0.413 376 T N 0.053 114.637 114.554 0.050 0.000 2.708 376 T HA -0.172 4.181 4.350 0.004 0.000 0.266 376 T C 1.923 176.492 174.700 -0.220 0.000 1.037 376 T CA 2.061 64.125 62.100 -0.060 0.000 1.146 376 T CB -0.461 68.288 68.868 -0.198 0.000 0.865 376 T HN 0.381 nan 8.240 nan 0.000 0.435 377 T N 2.379 116.880 114.554 -0.088 0.000 2.635 377 T HA -0.150 4.203 4.350 0.004 0.000 0.267 377 T C 1.934 176.582 174.700 -0.087 0.000 1.040 377 T CA 1.473 63.571 62.100 -0.003 0.000 1.156 377 T CB -0.402 68.564 68.868 0.163 0.000 0.863 377 T HN 0.563 nan 8.240 nan 0.000 0.430 378 E N 1.191 121.294 120.200 -0.161 0.000 2.070 378 E HA -0.134 4.219 4.350 0.004 0.000 0.197 378 E C 2.629 179.157 176.600 -0.121 0.000 1.004 378 E CA 1.551 57.809 56.400 -0.238 0.000 0.805 378 E CB -0.275 29.037 29.700 -0.646 0.000 0.744 378 E HN 0.451 nan 8.360 nan 0.000 0.451 379 S N 1.145 116.800 115.700 -0.075 0.000 2.370 379 S HA -0.174 4.299 4.470 0.004 0.000 0.226 379 S C 2.104 176.657 174.600 -0.078 0.000 1.033 379 S CA 0.989 59.252 58.200 0.104 0.000 1.011 379 S CB -0.313 62.903 63.200 0.026 0.000 0.852 379 S HN 0.196 nan 8.310 nan 0.000 0.457 380 I N 1.206 121.611 120.570 -0.276 0.000 2.113 380 I HA -0.157 4.016 4.170 0.004 0.000 0.238 380 I C 2.344 178.247 176.117 -0.357 0.000 1.070 380 I CA 0.992 62.022 61.300 -0.450 0.000 1.332 380 I CB -0.642 36.998 38.000 -0.601 0.000 1.044 380 I HN 0.143 nan 8.210 nan 0.000 0.402 381 V N 1.360 121.094 119.914 -0.300 0.000 2.282 381 V HA -0.317 3.806 4.120 0.004 0.000 0.249 381 V C 2.245 178.213 176.094 -0.210 0.000 1.057 381 V CA 2.127 64.298 62.300 -0.216 0.000 1.032 381 V CB -0.424 31.389 31.823 -0.017 0.000 0.645 381 V HN 0.319 nan 8.190 nan 0.000 0.447 382 I N -1.693 118.682 120.570 -0.324 0.000 2.141 382 I HA -0.179 3.994 4.170 0.004 0.000 0.236 382 I C 2.144 177.870 176.117 -0.651 0.000 1.071 382 I CA 1.734 62.641 61.300 -0.656 0.000 1.345 382 I CB -0.337 36.876 38.000 -1.313 0.000 1.066 382 I HN 0.373 nan 8.210 nan 0.000 0.406 383 W N 0.560 121.652 121.300 -0.348 0.000 3.103 383 W HA 0.363 5.026 4.660 0.004 0.000 0.325 383 W C 1.066 177.120 176.519 -0.775 0.000 1.170 383 W CA 0.445 57.465 57.345 -0.542 0.000 1.712 383 W CB -0.382 28.635 29.460 -0.738 0.000 1.068 383 W HN 0.323 nan 8.180 nan 0.000 0.592 384 G N 2.824 111.239 108.800 -0.641 0.000 2.350 384 G HA2 -0.308 3.654 3.960 0.004 0.000 0.298 384 G HA3 -0.308 3.654 3.960 0.004 0.000 0.298 384 G C -0.180 174.541 174.900 -0.298 0.000 1.037 384 G CA 0.886 45.639 45.100 -0.578 0.000 1.074 384 G HN 0.260 nan 8.290 nan 0.000 0.511 385 K N -0.320 119.900 120.400 -0.300 0.000 2.572 385 K HA 0.522 4.845 4.320 0.004 0.000 0.263 385 K C 0.154 176.628 176.600 -0.211 0.000 0.932 385 K CA -0.227 55.964 56.287 -0.160 0.000 0.838 385 K CB 1.101 33.588 32.500 -0.020 0.000 1.366 385 K HN 0.350 nan 8.250 nan 0.000 0.425 386 T N 1.440 115.900 114.554 -0.157 0.000 2.856 386 T HA 0.480 4.832 4.350 0.004 0.000 0.292 386 T C -2.216 172.429 174.700 -0.092 0.000 0.980 386 T CA -1.421 60.595 62.100 -0.141 0.000 1.091 386 T CB 1.055 69.884 68.868 -0.066 0.000 0.936 386 T HN 0.307 nan 8.240 nan 0.000 0.503 387 P HA 0.307 nan 4.420 nan 0.000 0.281 387 P C -0.715 176.479 177.300 -0.177 0.000 1.249 387 P CA -0.828 62.112 63.100 -0.266 0.000 0.810 387 P CB 0.879 32.274 31.700 -0.510 0.000 1.008 388 K N 2.748 123.009 120.400 -0.232 0.000 2.285 388 K HA 0.269 4.592 4.320 0.004 0.000 0.286 388 K C -0.778 175.704 176.600 -0.196 0.000 1.072 388 K CA -0.505 55.713 56.287 -0.115 0.000 0.913 388 K CB -0.393 32.019 32.500 -0.147 0.000 1.067 388 K HN 0.308 nan 8.250 nan 0.000 0.479 389 F N 2.535 122.420 119.950 -0.108 0.000 2.375 389 F HA 0.283 4.813 4.527 0.004 0.000 0.333 389 F C 0.924 176.621 175.800 -0.172 0.000 1.104 389 F CA -0.224 57.700 58.000 -0.125 0.000 1.149 389 F CB 0.945 39.887 39.000 -0.096 0.000 1.190 389 F HN 0.226 nan 8.300 nan 0.000 0.533 390 K N 3.907 124.296 120.400 -0.018 0.000 2.473 390 K HA 0.450 4.773 4.320 0.004 0.000 0.246 390 K C -1.276 175.296 176.600 -0.047 0.000 1.011 390 K CA -0.248 56.001 56.287 -0.062 0.000 0.984 390 K CB 0.738 33.218 32.500 -0.033 0.000 1.250 390 K HN 0.480 nan 8.250 nan 0.000 0.454 391 L N 4.718 125.838 121.223 -0.171 0.000 2.292 391 L HA 0.377 4.719 4.340 0.004 0.000 0.284 391 L C -1.784 175.075 176.870 -0.017 0.000 1.065 391 L CA -1.935 52.801 54.840 -0.174 0.000 0.806 391 L CB 0.966 42.703 42.059 -0.536 0.000 1.175 391 L HN 0.375 nan 8.230 nan 0.000 0.431 392 P HA 0.253 nan 4.420 nan 0.000 0.225 392 P C -0.622 176.775 177.300 0.161 0.000 1.813 392 P CA 0.311 63.492 63.100 0.135 0.000 1.013 392 P CB 0.490 32.297 31.700 0.178 0.000 1.961 393 I N -0.676 119.991 120.570 0.162 0.000 2.984 393 I HA 0.242 4.414 4.170 0.004 0.000 0.303 393 I C -1.102 175.108 176.117 0.155 0.000 1.381 393 I CA -1.148 60.260 61.300 0.180 0.000 0.988 393 I CB 3.189 41.313 38.000 0.206 0.000 1.307 393 I HN -0.086 nan 8.210 nan 0.000 0.460 394 Q N 5.147 124.993 119.800 0.077 0.000 2.314 394 Q HA 0.123 4.466 4.340 0.004 0.000 0.258 394 Q C 0.833 176.658 176.000 -0.292 0.000 0.954 394 Q CA -0.029 55.743 55.803 -0.052 0.000 0.890 394 Q CB 1.543 30.280 28.738 -0.002 0.000 1.210 394 Q HN 0.654 nan 8.270 nan 0.000 0.410 395 K N 3.263 123.239 120.400 -0.707 0.000 2.034 395 K HA -0.312 4.011 4.320 0.004 0.000 0.214 395 K C 1.073 177.392 176.600 -0.469 0.000 1.051 395 K CA 2.393 57.952 56.287 -1.214 0.000 0.931 395 K CB 0.100 32.047 32.500 -0.921 0.000 0.715 395 K HN 0.663 nan 8.250 nan 0.000 0.446 396 E N 0.088 120.133 120.200 -0.258 0.000 2.086 396 E HA -0.177 4.175 4.350 0.004 0.000 0.200 396 E C 2.030 178.569 176.600 -0.102 0.000 1.012 396 E CA 2.365 58.674 56.400 -0.152 0.000 0.812 396 E CB -0.546 29.093 29.700 -0.102 0.000 0.743 396 E HN 0.462 nan 8.360 nan 0.000 0.453 397 T N 0.198 114.763 114.554 0.018 0.000 2.746 397 T HA -0.192 4.160 4.350 0.004 0.000 0.267 397 T C 1.375 176.243 174.700 0.279 0.000 1.039 397 T CA 1.220 63.452 62.100 0.220 0.000 1.142 397 T CB -0.458 68.593 68.868 0.305 0.000 0.866 397 T HN 0.389 nan 8.240 nan 0.000 0.444 398 W N 2.380 123.668 121.300 -0.020 0.000 2.353 398 W HA -0.140 4.523 4.660 0.004 0.000 0.319 398 W C 2.048 178.594 176.519 0.045 0.000 1.207 398 W CA 1.275 58.619 57.345 -0.002 0.000 1.291 398 W CB -0.109 29.296 29.460 -0.092 0.000 1.159 398 W HN 0.295 nan 8.180 nan 0.000 0.478 399 E N -0.232 119.982 120.200 0.024 0.000 2.130 399 E HA -0.215 4.138 4.350 0.004 0.000 0.196 399 E C 1.896 178.323 176.600 -0.288 0.000 0.998 399 E CA 2.204 58.559 56.400 -0.076 0.000 0.806 399 E CB -0.902 28.729 29.700 -0.116 0.000 0.738 399 E HN 0.272 nan 8.360 nan 0.000 0.459 400 T N -0.246 114.090 114.554 -0.363 0.000 2.821 400 T HA -0.104 4.249 4.350 0.004 0.000 0.267 400 T C 1.056 175.319 174.700 -0.728 0.000 1.046 400 T CA 0.927 62.619 62.100 -0.679 0.000 1.139 400 T CB -0.023 68.187 68.868 -1.096 0.000 0.871 400 T HN 0.328 nan 8.240 nan 0.000 0.454 401 W N 0.084 121.270 121.300 -0.190 0.000 2.714 401 W HA 0.281 4.943 4.660 0.003 0.000 0.353 401 W C 1.680 178.034 176.519 -0.276 0.000 0.999 401 W CA -1.146 56.087 57.345 -0.187 0.000 1.629 401 W CB -0.456 29.022 29.460 0.029 0.000 1.106 401 W HN 0.397 nan 8.180 nan 0.000 0.545 402 W N 1.933 122.928 121.300 -0.509 0.000 2.335 402 W HA -0.233 4.429 4.660 0.004 0.000 0.311 402 W C 1.658 177.965 176.519 -0.354 0.000 1.213 402 W CA 2.465 59.337 57.345 -0.789 0.000 1.274 402 W CB -1.674 26.674 29.460 -1.853 0.000 1.148 402 W HN -0.168 nan 8.180 nan 0.000 0.498 403 T N -0.587 113.200 114.554 -1.277 0.000 2.803 403 T HA -0.257 4.095 4.350 0.004 0.000 0.269 403 T C 1.508 176.012 174.700 -0.327 0.000 1.052 403 T CA 1.731 63.208 62.100 -1.038 0.000 1.136 403 T CB -0.666 67.510 68.868 -1.154 0.000 0.864 403 T HN 0.057 nan 8.240 nan 0.000 0.467 404 E N 0.948 120.900 120.200 -0.412 0.000 2.267 404 E HA -0.082 4.270 4.350 0.004 0.000 0.197 404 E C 0.827 177.043 176.600 -0.641 0.000 0.998 404 E CA 1.100 57.174 56.400 -0.544 0.000 0.830 404 E CB -0.182 29.010 29.700 -0.846 0.000 0.751 404 E HN 0.865 nan 8.360 nan 0.000 0.491 405 Y N -2.671 117.680 120.300 0.085 0.000 2.527 405 Y HA 0.167 4.719 4.550 0.004 0.000 0.247 405 Y C 0.665 176.664 175.900 0.166 0.000 1.138 405 Y CA -0.986 57.170 58.100 0.093 0.000 1.228 405 Y CB -0.083 38.413 38.460 0.059 0.000 1.252 405 Y HN 0.002 nan 8.280 nan 0.000 0.531 406 W N 3.598 124.974 121.300 0.126 0.000 2.216 406 W HA 0.238 4.901 4.660 0.004 0.000 0.326 406 W C -0.378 176.203 176.519 0.104 0.000 1.319 406 W CA 0.577 58.034 57.345 0.186 0.000 1.213 406 W CB 0.863 30.513 29.460 0.317 0.000 1.171 406 W HN 0.176 nan 8.180 nan 0.000 0.557 407 Q N 3.936 123.457 119.800 -0.466 0.000 2.141 407 Q HA 0.343 4.685 4.340 0.004 0.000 0.295 407 Q C -0.593 175.068 176.000 -0.566 0.000 0.870 407 Q CA -0.233 55.358 55.803 -0.353 0.000 1.096 407 Q CB 1.132 29.735 28.738 -0.225 0.000 1.288 407 Q HN 0.358 nan 8.270 nan 0.000 0.418 408 A N -0.278 122.028 122.820 -0.856 0.000 2.435 408 A HA 0.522 4.845 4.320 0.004 0.000 0.304 408 A C 0.907 178.227 177.584 -0.440 0.000 1.064 408 A CA -0.421 51.055 52.037 -0.934 0.000 0.727 408 A CB 1.052 18.901 19.000 -1.919 0.000 1.284 408 A HN 0.238 nan 8.150 nan 0.000 0.415 409 T N -1.079 113.194 114.554 -0.468 0.000 2.915 409 T HA -0.023 4.329 4.350 0.004 0.000 0.269 409 T C 0.695 175.476 174.700 0.134 0.000 1.071 409 T CA 0.996 63.033 62.100 -0.104 0.000 1.132 409 T CB -0.487 68.347 68.868 -0.057 0.000 0.878 409 T HN 0.720 nan 8.240 nan 0.000 0.479 410 W N 0.612 122.178 121.300 0.443 0.000 2.390 410 W HA 0.728 5.391 4.660 0.004 0.000 0.362 410 W C -0.822 176.096 176.519 0.665 0.000 1.206 410 W CA -1.682 55.946 57.345 0.471 0.000 1.355 410 W CB 0.597 30.321 29.460 0.439 0.000 1.278 410 W HN -0.054 nan 8.180 nan 0.000 0.653 411 I N 3.005 124.095 120.570 0.867 0.000 2.529 411 I HA 0.170 4.343 4.170 0.004 0.000 0.284 411 I C -2.075 174.219 176.117 0.295 0.000 1.088 411 I CA -2.135 59.492 61.300 0.545 0.000 1.062 411 I CB 2.044 40.162 38.000 0.195 0.000 1.218 411 I HN -0.018 nan 8.210 nan 0.000 0.442 412 P HA 0.221 nan 4.420 nan 0.000 0.276 412 P C -0.691 176.483 177.300 -0.210 0.000 1.261 412 P CA -0.335 62.850 63.100 0.142 0.000 0.800 412 P CB 1.074 32.968 31.700 0.324 0.000 1.066 413 E N -0.006 120.107 120.200 -0.145 0.000 2.349 413 E HA 0.324 4.677 4.350 0.004 0.000 0.265 413 E C -0.490 176.008 176.600 -0.170 0.000 1.064 413 E CA 0.238 56.435 56.400 -0.338 0.000 0.886 413 E CB 0.561 30.153 29.700 -0.180 0.000 1.036 413 E HN 0.507 nan 8.360 nan 0.000 0.413 414 W N -0.074 121.117 121.300 -0.181 0.000 3.066 414 W HA 0.485 5.148 4.660 0.006 0.000 0.330 414 W C -1.139 175.079 176.519 -0.502 0.000 1.253 414 W CA -0.978 56.159 57.345 -0.345 0.000 1.187 414 W CB 0.137 29.259 29.460 -0.564 0.000 1.434 414 W HN 0.484 nan 8.180 nan 0.000 0.572 415 E N 0.463 120.481 120.200 -0.304 0.000 2.408 415 E HA 0.735 5.087 4.350 0.004 0.000 0.275 415 E C -1.844 174.344 176.600 -0.687 0.000 0.935 415 E CA -1.095 55.058 56.400 -0.412 0.000 0.775 415 E CB 2.470 32.095 29.700 -0.126 0.000 1.277 415 E HN 0.269 nan 8.360 nan 0.000 0.455 416 F N 0.974 120.923 119.950 -0.003 0.000 2.436 416 F HA 0.525 5.055 4.527 0.005 0.000 0.340 416 F C 0.264 176.062 175.800 -0.004 0.000 1.113 416 F CA -0.782 57.191 58.000 -0.044 0.000 1.022 416 F CB 1.857 40.827 39.000 -0.051 0.000 1.128 416 F HN 0.468 nan 8.300 nan 0.000 0.466 417 V N -0.234 119.754 119.914 0.124 0.000 3.156 417 V HA 0.694 4.816 4.120 0.004 0.000 0.311 417 V C -1.193 174.959 176.094 0.096 0.000 1.208 417 V CA -1.069 61.288 62.300 0.095 0.000 1.063 417 V CB 2.300 34.160 31.823 0.061 0.000 1.098 417 V HN 0.605 nan 8.190 nan 0.000 0.452 418 N N 0.759 119.507 118.700 0.081 0.000 2.511 418 N HA 0.446 5.189 4.740 0.004 0.000 0.249 418 N C -0.481 175.071 175.510 0.070 0.000 0.971 418 N CA -0.312 52.782 53.050 0.073 0.000 0.938 418 N CB 1.250 39.775 38.487 0.063 0.000 1.131 418 N HN 0.837 nan 8.380 nan 0.000 0.505 419 T N 3.278 117.875 114.554 0.072 0.000 2.793 419 T HA 0.122 4.474 4.350 0.004 0.000 0.289 419 T C -2.122 172.611 174.700 0.056 0.000 0.956 419 T CA -0.340 61.803 62.100 0.072 0.000 1.177 419 T CB -0.034 68.878 68.868 0.072 0.000 0.897 419 T HN 0.219 nan 8.240 nan 0.000 0.533 420 P HA 0.193 nan 4.420 nan 0.000 0.271 420 P C -1.833 175.466 177.300 -0.002 0.000 1.226 420 P CA -1.438 61.688 63.100 0.042 0.000 0.765 420 P CB 0.531 32.278 31.700 0.078 0.000 0.835 421 P HA -0.229 nan 4.420 nan 0.000 0.217 421 P C 1.288 178.516 177.300 -0.120 0.000 1.151 421 P CA 1.411 64.482 63.100 -0.049 0.000 0.849 421 P CB -0.325 31.353 31.700 -0.036 0.000 0.787 422 L N -2.978 118.126 121.223 -0.198 0.000 2.017 422 L HA -0.121 4.222 4.340 0.004 0.000 0.208 422 L C 2.138 178.586 176.870 -0.704 0.000 1.073 422 L CA 1.560 56.131 54.840 -0.449 0.000 0.745 422 L CB -2.015 39.710 42.059 -0.556 0.000 0.894 422 L HN -0.187 nan 8.230 nan 0.000 0.432 423 V N 0.131 119.724 119.914 -0.534 0.000 2.469 423 V HA -0.233 3.890 4.120 0.004 0.000 0.251 423 V C 2.873 178.953 176.094 -0.022 0.000 1.064 423 V CA 1.890 63.995 62.300 -0.326 0.000 1.066 423 V CB -0.869 31.052 31.823 0.162 0.000 0.667 423 V HN 0.455 nan 8.190 nan 0.000 0.461 424 K N 0.119 120.500 120.400 -0.031 0.000 2.007 424 K HA -0.093 4.229 4.320 0.004 0.000 0.206 424 K C 2.086 178.683 176.600 -0.006 0.000 1.047 424 K CA 1.231 57.542 56.287 0.039 0.000 0.937 424 K CB -0.330 32.174 32.500 0.007 0.000 0.718 424 K HN 0.294 nan 8.250 nan 0.000 0.438 425 L N 0.582 121.759 121.223 -0.077 0.000 2.127 425 L HA -0.206 4.137 4.340 0.004 0.000 0.211 425 L C 2.260 179.099 176.870 -0.051 0.000 1.089 425 L CA 1.375 56.178 54.840 -0.063 0.000 0.757 425 L CB -1.508 40.510 42.059 -0.068 0.000 0.899 425 L HN 0.422 nan 8.230 nan 0.000 0.434 426 W N -0.026 121.064 121.300 -0.350 0.000 2.352 426 W HA -0.294 4.368 4.660 0.004 0.000 0.322 426 W C 2.379 178.709 176.519 -0.316 0.000 1.208 426 W CA 1.348 58.452 57.345 -0.401 0.000 1.286 426 W CB -0.446 28.584 29.460 -0.717 0.000 1.167 426 W HN 0.137 nan 8.180 nan 0.000 0.469 427 Y N 1.125 121.404 120.300 -0.036 0.000 2.574 427 Y HA -0.180 4.373 4.550 0.004 0.000 0.294 427 Y C 2.612 178.434 175.900 -0.130 0.000 1.142 427 Y CA 1.656 59.690 58.100 -0.110 0.000 1.314 427 Y CB -1.176 37.317 38.460 0.054 0.000 0.991 427 Y HN 0.216 nan 8.280 nan 0.000 0.555 428 Q N -0.169 119.616 119.800 -0.024 0.000 2.224 428 Q HA -0.146 4.197 4.340 0.004 0.000 0.203 428 Q C 1.206 177.144 176.000 -0.103 0.000 0.970 428 Q CA 0.826 56.604 55.803 -0.042 0.000 0.865 428 Q CB -0.084 28.625 28.738 -0.047 0.000 0.922 428 Q HN 0.391 nan 8.270 nan 0.000 0.445 429 L N 1.498 122.592 121.223 -0.215 0.000 2.610 429 L HA 0.088 4.431 4.340 0.004 0.000 0.232 429 L C 0.371 177.100 176.870 -0.236 0.000 1.149 429 L CA 0.882 55.563 54.840 -0.264 0.000 0.872 429 L CB -0.322 41.478 42.059 -0.431 0.000 0.992 429 L HN 0.113 nan 8.230 nan 0.000 0.447 430 E N 0.486 120.589 120.200 -0.162 0.000 2.418 430 E HA -0.032 4.321 4.350 0.004 0.000 0.261 430 E C 0.404 176.967 176.600 -0.061 0.000 1.070 430 E CA 0.075 56.419 56.400 -0.094 0.000 0.931 430 E CB 0.815 30.502 29.700 -0.021 0.000 0.954 430 E HN 0.102 nan 8.360 nan 0.000 0.439 431 K N 1.602 121.977 120.400 -0.041 0.000 2.180 431 K HA 0.015 4.338 4.320 0.004 0.000 0.251 431 K C -0.414 176.185 176.600 -0.002 0.000 1.014 431 K CA -0.186 56.088 56.287 -0.022 0.000 0.913 431 K CB 0.572 33.065 32.500 -0.012 0.000 1.008 431 K HN 0.366 nan 8.250 nan 0.000 0.490 432 E N 0.000 120.201 120.200 0.002 0.000 2.725 432 E HA 0.000 4.353 4.350 0.004 0.000 0.291 432 E CA 0.000 56.408 56.400 0.013 0.000 0.976 432 E CB 0.000 29.705 29.700 0.008 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440