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 3ktl_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNAR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAALN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMILLLPVCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPMDEKSL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.663 176.600 0.105 0.000 0.988 4 K CA 0.000 56.338 56.287 0.084 0.000 0.838 4 K CB 0.000 32.536 32.500 0.061 0.000 1.064 5 P HA 0.014 nan 4.420 nan 0.000 0.267 5 P C -1.330 176.042 177.300 0.120 0.000 1.200 5 P CA -0.164 63.013 63.100 0.129 0.000 0.772 5 P CB 0.512 32.296 31.700 0.139 0.000 0.855 6 K N 3.009 123.460 120.400 0.085 0.000 2.413 6 K HA 0.367 4.696 4.320 0.015 0.000 0.257 6 K C -1.070 175.520 176.600 -0.016 0.000 0.946 6 K CA -0.502 55.801 56.287 0.026 0.000 0.823 6 K CB 0.603 33.104 32.500 0.002 0.000 1.109 6 K HN 0.394 nan 8.250 nan 0.000 0.427 7 L N 5.468 126.654 121.223 -0.061 0.000 2.264 7 L HA 0.324 4.673 4.340 0.015 0.000 0.289 7 L C -0.004 176.808 176.870 -0.098 0.000 1.044 7 L CA -0.775 54.046 54.840 -0.031 0.000 0.807 7 L CB 0.745 42.775 42.059 -0.049 0.000 1.192 7 L HN 0.523 nan 8.230 nan 0.000 0.425 8 H N 4.241 123.403 119.070 0.153 0.000 2.594 8 H HA 0.423 4.987 4.556 0.014 0.000 0.304 8 H C -1.154 174.413 175.328 0.398 0.000 1.068 8 H CA -0.114 56.067 56.048 0.222 0.000 1.308 8 H CB 1.510 31.401 29.762 0.215 0.000 1.409 8 H HN 0.503 nan 8.280 nan 0.000 0.460 9 Y N 2.812 123.306 120.300 0.323 0.000 2.818 9 Y HA 0.169 4.729 4.550 0.017 0.000 0.341 9 Y C -1.302 174.944 175.900 0.576 0.000 1.283 9 Y CA -1.687 56.684 58.100 0.451 0.000 1.075 9 Y CB 1.036 39.718 38.460 0.371 0.000 1.370 9 Y HN 0.422 nan 8.280 nan 0.000 0.448 10 F N 0.794 120.669 119.950 -0.125 0.000 2.375 10 F HA 0.504 5.040 4.527 0.015 0.000 0.317 10 F C 0.242 176.159 175.800 0.195 0.000 1.124 10 F CA -1.044 56.985 58.000 0.048 0.000 1.050 10 F CB 0.542 39.484 39.000 -0.097 0.000 1.314 10 F HN 0.425 nan 8.300 nan 0.000 0.511 11 N N 1.672 120.267 118.700 -0.175 0.000 2.807 11 N HA 0.475 5.224 4.740 0.015 0.000 0.259 11 N C -1.237 173.964 175.510 -0.514 0.000 1.149 11 N CA 0.220 52.940 53.050 -0.549 0.000 1.042 11 N CB -0.132 37.809 38.487 -0.910 0.000 1.367 11 N HN 0.934 nan 8.380 nan 0.000 0.516 12 A N 2.384 124.918 122.820 -0.476 0.000 2.566 12 A HA 0.419 4.748 4.320 0.015 0.000 0.290 12 A C 0.632 178.146 177.584 -0.117 0.000 1.071 12 A CA -0.646 51.111 52.037 -0.465 0.000 0.658 12 A CB 0.932 19.266 19.000 -1.110 0.000 1.285 12 A HN 0.425 nan 8.150 nan 0.000 0.427 13 R N 0.205 120.686 120.500 -0.031 0.000 2.060 13 R HA 0.231 4.580 4.340 0.015 0.000 0.225 13 R C 1.790 178.170 176.300 0.132 0.000 1.155 13 R CA 1.796 57.940 56.100 0.073 0.000 0.930 13 R CB -0.610 29.697 30.300 0.012 0.000 0.829 13 R HN 1.709 nan 8.270 nan 0.000 0.433 14 G N 0.819 109.718 108.800 0.165 0.000 2.632 14 G HA2 -0.397 3.571 3.960 0.015 0.000 0.322 14 G HA3 -0.397 3.571 3.960 0.015 0.000 0.322 14 G C 0.332 175.274 174.900 0.069 0.000 1.326 14 G CA 0.841 46.120 45.100 0.298 0.000 0.986 14 G HN 0.438 nan 8.290 nan 0.000 0.541 15 R N -0.561 119.911 120.500 -0.047 0.000 2.356 15 R HA 0.297 4.646 4.340 0.015 0.000 0.234 15 R C 2.023 178.096 176.300 -0.379 0.000 0.929 15 R CA 0.684 56.666 56.100 -0.197 0.000 1.084 15 R CB 0.060 30.287 30.300 -0.121 0.000 1.105 15 R HN 0.386 nan 8.270 nan 0.000 0.515 16 M N -0.151 119.116 119.600 -0.555 0.000 2.421 16 M HA 0.099 4.588 4.480 0.015 0.000 0.258 16 M C 1.608 177.831 176.300 -0.127 0.000 1.122 16 M CA 1.112 56.155 55.300 -0.428 0.000 1.078 16 M CB 0.574 32.821 32.600 -0.588 0.000 1.380 16 M HN -0.176 nan 8.290 nan 0.000 0.499 17 E N -0.108 120.085 120.200 -0.011 0.000 2.106 17 E HA -0.128 4.230 4.350 0.015 0.000 0.192 17 E C 1.781 178.522 176.600 0.235 0.000 0.984 17 E CA 1.804 58.323 56.400 0.199 0.000 0.806 17 E CB -0.124 29.749 29.700 0.288 0.000 0.750 17 E HN 0.615 nan 8.360 nan 0.000 0.458 18 S N -1.457 114.296 115.700 0.090 0.000 2.423 18 S HA -0.122 4.357 4.470 0.015 0.000 0.231 18 S C 2.008 176.663 174.600 0.092 0.000 1.014 18 S CA 1.383 59.625 58.200 0.070 0.000 0.965 18 S CB -0.555 62.606 63.200 -0.066 0.000 0.785 18 S HN 0.210 nan 8.310 nan 0.000 0.495 19 T N 2.249 116.802 114.554 -0.003 0.000 2.851 19 T HA 0.071 4.430 4.350 0.015 0.000 0.262 19 T C 1.965 176.548 174.700 -0.195 0.000 1.043 19 T CA 0.946 62.998 62.100 -0.080 0.000 1.140 19 T CB -0.184 68.607 68.868 -0.128 0.000 0.872 19 T HN 0.440 nan 8.240 nan 0.000 0.446 20 R N -0.085 120.297 120.500 -0.196 0.000 2.083 20 R HA -0.110 4.239 4.340 0.015 0.000 0.237 20 R C 2.270 178.348 176.300 -0.371 0.000 1.137 20 R CA 1.594 57.506 56.100 -0.313 0.000 0.951 20 R CB -0.382 29.996 30.300 0.131 0.000 0.851 20 R HN 0.402 nan 8.270 nan 0.000 0.434 21 W N 0.763 121.789 121.300 -0.457 0.000 2.358 21 W HA -0.147 4.518 4.660 0.007 0.000 0.303 21 W C 2.094 178.327 176.519 -0.478 0.000 1.208 21 W CA 0.784 57.716 57.345 -0.688 0.000 1.274 21 W CB -0.552 28.758 29.460 -0.250 0.000 1.138 21 W HN 0.074 nan 8.180 nan 0.000 0.515 22 L N -0.175 121.024 121.223 -0.040 0.000 2.056 22 L HA -0.124 4.225 4.340 0.015 0.000 0.207 22 L C 2.138 178.911 176.870 -0.161 0.000 1.078 22 L CA 1.836 56.621 54.840 -0.091 0.000 0.749 22 L CB -1.037 41.004 42.059 -0.031 0.000 0.901 22 L HN -0.041 nan 8.230 nan 0.000 0.433 23 L N -0.714 120.396 121.223 -0.188 0.000 2.017 23 L HA -0.195 4.154 4.340 0.015 0.000 0.208 23 L C 2.680 179.476 176.870 -0.123 0.000 1.073 23 L CA 1.334 56.077 54.840 -0.161 0.000 0.745 23 L CB -0.962 41.019 42.059 -0.130 0.000 0.894 23 L HN 0.357 nan 8.230 nan 0.000 0.432 24 A N -0.059 122.675 122.820 -0.144 0.000 1.902 24 A HA -0.186 4.142 4.320 0.015 0.000 0.217 24 A C 2.534 180.000 177.584 -0.196 0.000 1.181 24 A CA 1.745 53.681 52.037 -0.168 0.000 0.623 24 A CB -0.822 17.914 19.000 -0.440 0.000 0.818 24 A HN 0.407 nan 8.150 nan 0.000 0.443 25 A N -0.205 122.475 122.820 -0.235 0.000 1.940 25 A HA 0.120 4.449 4.320 0.015 0.000 0.219 25 A C 2.315 179.829 177.584 -0.118 0.000 1.176 25 A CA 2.040 53.996 52.037 -0.136 0.000 0.631 25 A CB -0.847 18.101 19.000 -0.087 0.000 0.814 25 A HN 1.166 nan 8.150 nan 0.000 0.446 26 A N -1.861 120.858 122.820 -0.168 0.000 2.235 26 A HA 0.405 4.733 4.320 0.015 0.000 0.208 26 A C 1.739 179.193 177.584 -0.217 0.000 1.172 26 A CA 1.190 53.102 52.037 -0.209 0.000 0.786 26 A CB -1.003 17.769 19.000 -0.379 0.000 0.804 26 A HN 1.965 nan 8.150 nan 0.000 0.479 27 G N -1.524 107.180 108.800 -0.160 0.000 2.137 27 G HA2 -0.166 3.803 3.960 0.015 0.000 0.237 27 G HA3 -0.166 3.803 3.960 0.015 0.000 0.237 27 G C -0.021 174.802 174.900 -0.129 0.000 1.002 27 G CA 0.139 45.171 45.100 -0.113 0.000 0.702 27 G HN 0.841 nan 8.290 nan 0.000 0.515 28 V N 0.888 120.703 119.914 -0.165 0.000 2.347 28 V HA 0.358 4.487 4.120 0.015 0.000 0.280 28 V C 0.661 176.759 176.094 0.006 0.000 1.021 28 V CA -0.858 61.365 62.300 -0.128 0.000 0.847 28 V CB 1.523 33.178 31.823 -0.281 0.000 0.990 28 V HN 0.414 nan 8.190 nan 0.000 0.444 29 E N 4.705 124.892 120.200 -0.022 0.000 2.384 29 E HA 0.374 4.733 4.350 0.015 0.000 0.266 29 E C -0.798 175.811 176.600 0.015 0.000 1.012 29 E CA 0.169 56.520 56.400 -0.083 0.000 0.901 29 E CB 0.696 30.346 29.700 -0.084 0.000 0.967 29 E HN 0.610 nan 8.360 nan 0.000 0.435 30 F N -0.475 119.460 119.950 -0.025 0.000 2.640 30 F HA 0.612 5.143 4.527 0.007 0.000 0.324 30 F C -0.288 175.494 175.800 -0.030 0.000 1.077 30 F CA -1.267 56.720 58.000 -0.021 0.000 0.965 30 F CB 1.155 40.143 39.000 -0.019 0.000 1.351 30 F HN 0.172 nan 8.300 nan 0.000 0.487 31 E N 0.170 120.476 120.200 0.176 0.000 2.227 31 E HA 0.405 4.764 4.350 0.015 0.000 0.268 31 E C -1.403 175.236 176.600 0.064 0.000 0.907 31 E CA -1.022 55.403 56.400 0.042 0.000 0.786 31 E CB 2.476 32.171 29.700 -0.009 0.000 1.191 31 E HN 0.630 nan 8.360 nan 0.000 0.411 32 E N 1.601 121.733 120.200 -0.114 0.000 2.212 32 E HA 0.306 4.665 4.350 0.015 0.000 0.268 32 E C -0.833 175.441 176.600 -0.544 0.000 0.902 32 E CA -0.767 55.421 56.400 -0.352 0.000 0.779 32 E CB 2.260 31.604 29.700 -0.595 0.000 1.172 32 E HN 0.104 nan 8.360 nan 0.000 0.409 33 K N 3.329 123.423 120.400 -0.510 0.000 2.473 33 K HA 0.237 4.566 4.320 0.015 0.000 0.246 33 K C -1.247 175.214 176.600 -0.231 0.000 1.011 33 K CA -0.535 55.534 56.287 -0.364 0.000 0.984 33 K CB 0.249 32.567 32.500 -0.303 0.000 1.250 33 K HN 0.285 nan 8.250 nan 0.000 0.454 34 F N 4.518 124.512 119.950 0.074 0.000 2.541 34 F HA 0.163 4.699 4.527 0.015 0.000 0.378 34 F C 0.782 176.637 175.800 0.093 0.000 1.068 34 F CA -0.343 57.718 58.000 0.101 0.000 1.199 34 F CB 0.114 39.165 39.000 0.085 0.000 1.091 34 F HN 0.254 nan 8.300 nan 0.000 0.555 35 I N 5.089 125.854 120.570 0.325 0.000 2.441 35 I HA 0.114 4.292 4.170 0.015 0.000 0.287 35 I C 0.989 177.184 176.117 0.129 0.000 1.049 35 I CA -0.256 61.148 61.300 0.172 0.000 1.381 35 I CB 1.106 39.179 38.000 0.122 0.000 1.409 35 I HN 0.529 nan 8.210 nan 0.000 0.523 36 K N 3.414 123.843 120.400 0.049 0.000 2.370 36 K HA 0.209 4.538 4.320 0.015 0.000 0.194 36 K C 0.197 176.760 176.600 -0.063 0.000 1.070 36 K CA 0.329 56.626 56.287 0.016 0.000 0.998 36 K CB 0.439 32.955 32.500 0.027 0.000 0.911 36 K HN 0.745 nan 8.250 nan 0.000 0.533 37 S N -2.010 113.627 115.700 -0.105 0.000 2.656 37 S HA 0.633 5.112 4.470 0.015 0.000 0.273 37 S C 0.793 175.282 174.600 -0.186 0.000 1.168 37 S CA -0.281 57.835 58.200 -0.140 0.000 0.817 37 S CB 1.432 64.579 63.200 -0.088 0.000 1.146 37 S HN -0.061 nan 8.310 nan 0.000 0.475 38 A N 0.496 123.207 122.820 -0.181 0.000 1.972 38 A HA 0.007 4.336 4.320 0.015 0.000 0.219 38 A C 1.793 179.309 177.584 -0.113 0.000 1.169 38 A CA 1.890 53.824 52.037 -0.171 0.000 0.635 38 A CB -1.161 17.757 19.000 -0.136 0.000 0.810 38 A HN 0.844 nan 8.150 nan 0.000 0.446 39 E N 0.602 120.749 120.200 -0.088 0.000 2.051 39 E HA -0.156 4.203 4.350 0.015 0.000 0.192 39 E C 1.579 178.143 176.600 -0.060 0.000 0.991 39 E CA 1.418 57.780 56.400 -0.063 0.000 0.799 39 E CB -0.235 29.434 29.700 -0.051 0.000 0.748 39 E HN 0.543 nan 8.360 nan 0.000 0.449 40 D N -0.045 120.318 120.400 -0.062 0.000 2.123 40 D HA -0.162 4.487 4.640 0.015 0.000 0.196 40 D C 1.923 178.195 176.300 -0.046 0.000 0.992 40 D CA 0.710 54.684 54.000 -0.044 0.000 0.833 40 D CB -0.272 40.514 40.800 -0.023 0.000 0.954 40 D HN 0.088 nan 8.370 nan 0.000 0.455 41 L N 1.333 122.511 121.223 -0.075 0.000 2.017 41 L HA -0.140 4.209 4.340 0.015 0.000 0.208 41 L C 1.343 178.193 176.870 -0.032 0.000 1.073 41 L CA 1.847 56.656 54.840 -0.052 0.000 0.745 41 L CB -0.620 41.374 42.059 -0.109 0.000 0.894 41 L HN -0.173 nan 8.230 nan 0.000 0.432 42 D N -0.372 120.001 120.400 -0.045 0.000 2.221 42 D HA -0.216 4.433 4.640 0.015 0.000 0.204 42 D C 2.109 178.380 176.300 -0.047 0.000 0.982 42 D CA 1.048 55.027 54.000 -0.034 0.000 0.857 42 D CB -0.017 40.762 40.800 -0.035 0.000 0.934 42 D HN 0.429 nan 8.370 nan 0.000 0.475 43 K N 0.412 120.773 120.400 -0.065 0.000 2.025 43 K HA -0.064 4.265 4.320 0.015 0.000 0.207 43 K C 2.241 178.747 176.600 -0.156 0.000 1.049 43 K CA 0.558 56.786 56.287 -0.098 0.000 0.933 43 K CB -0.106 32.333 32.500 -0.102 0.000 0.714 43 K HN 0.075 nan 8.250 nan 0.000 0.438 44 L N 0.572 121.703 121.223 -0.153 0.000 2.012 44 L HA -0.237 4.111 4.340 0.015 0.000 0.210 44 L C 2.649 179.473 176.870 -0.077 0.000 1.073 44 L CA 1.564 56.288 54.840 -0.193 0.000 0.748 44 L CB -0.403 41.612 42.059 -0.072 0.000 0.891 44 L HN 0.200 nan 8.230 nan 0.000 0.431 45 R N -0.282 120.203 120.500 -0.025 0.000 2.073 45 R HA -0.126 4.223 4.340 0.015 0.000 0.234 45 R C 2.160 178.459 176.300 -0.003 0.000 1.134 45 R CA 1.531 57.637 56.100 0.009 0.000 0.952 45 R CB -0.449 29.863 30.300 0.020 0.000 0.850 45 R HN 0.379 nan 8.270 nan 0.000 0.433 46 N N 0.876 119.560 118.700 -0.026 0.000 2.149 46 N HA -0.145 4.604 4.740 0.015 0.000 0.188 46 N C 0.867 176.366 175.510 -0.017 0.000 1.019 46 N CA 1.324 54.360 53.050 -0.023 0.000 0.857 46 N CB -0.313 38.154 38.487 -0.033 0.000 0.997 46 N HN 0.183 nan 8.380 nan 0.000 0.426 47 D N -0.398 119.972 120.400 -0.050 0.000 2.363 47 D HA 0.104 4.753 4.640 0.015 0.000 0.226 47 D C 0.984 177.379 176.300 0.158 0.000 1.020 47 D CA 0.498 54.489 54.000 -0.014 0.000 0.892 47 D CB -0.350 40.293 40.800 -0.262 0.000 0.900 47 D HN 0.345 nan 8.370 nan 0.000 0.531 48 G N 0.228 109.099 108.800 0.119 0.000 2.176 48 G HA2 -0.374 3.595 3.960 0.015 0.000 0.252 48 G HA3 -0.374 3.595 3.960 0.015 0.000 0.252 48 G C 0.721 175.723 174.900 0.170 0.000 1.024 48 G CA 0.225 45.391 45.100 0.110 0.000 0.755 48 G HN 0.454 nan 8.290 nan 0.000 0.507 49 Y N -0.671 119.583 120.300 -0.076 0.000 2.457 49 Y HA 0.293 4.852 4.550 0.015 0.000 0.292 49 Y C 1.635 177.473 175.900 -0.103 0.000 1.125 49 Y CA 0.436 58.471 58.100 -0.108 0.000 1.254 49 Y CB 0.337 38.701 38.460 -0.159 0.000 1.012 49 Y HN 0.270 nan 8.280 nan 0.000 0.555 50 L N 0.472 121.739 121.223 0.074 0.000 2.318 50 L HA 0.212 4.561 4.340 0.015 0.000 0.277 50 L C 0.937 177.770 176.870 -0.062 0.000 1.008 50 L CA -0.330 54.526 54.840 0.026 0.000 0.846 50 L CB 1.463 43.569 42.059 0.080 0.000 1.220 50 L HN 0.200 nan 8.230 nan 0.000 0.423 51 M N 2.627 122.118 119.600 -0.182 0.000 2.149 51 M HA -0.127 4.362 4.480 0.015 0.000 0.261 51 M C 0.283 176.215 176.300 -0.612 0.000 1.064 51 M CA 2.346 57.368 55.300 -0.462 0.000 1.102 51 M CB 0.158 32.324 32.600 -0.724 0.000 1.369 51 M HN 0.477 nan 8.290 nan 0.000 0.408 52 F N 0.307 120.276 119.950 0.032 0.000 2.735 52 F HA 0.296 4.831 4.527 0.013 0.000 0.304 52 F C 0.365 176.192 175.800 0.044 0.000 1.119 52 F CA -0.528 57.491 58.000 0.032 0.000 1.280 52 F CB 0.283 39.298 39.000 0.025 0.000 0.994 52 F HN 0.182 nan 8.300 nan 0.000 0.520 53 Q N -0.591 119.291 119.800 0.136 0.000 2.460 53 Q HA -0.238 4.111 4.340 0.015 0.000 0.248 53 Q C -0.320 175.775 176.000 0.160 0.000 0.847 53 Q CA 0.852 56.728 55.803 0.122 0.000 1.214 53 Q CB -2.095 26.709 28.738 0.109 0.000 1.523 53 Q HN 0.550 nan 8.270 nan 0.000 0.602 54 Q N -0.470 119.445 119.800 0.191 0.000 2.399 54 Q HA 0.772 5.121 4.340 0.015 0.000 0.276 54 Q C 0.024 176.164 176.000 0.233 0.000 1.098 54 Q CA -0.615 55.314 55.803 0.210 0.000 0.827 54 Q CB 2.645 31.488 28.738 0.174 0.000 1.386 54 Q HN 0.118 nan 8.270 nan 0.000 0.443 55 V N -2.253 117.839 119.914 0.296 0.000 3.096 55 V HA 0.672 4.801 4.120 0.015 0.000 0.319 55 V C -2.485 173.812 176.094 0.338 0.000 1.103 55 V CA -2.469 60.050 62.300 0.365 0.000 1.016 55 V CB 0.907 33.056 31.823 0.543 0.000 1.090 55 V HN 0.641 nan 8.190 nan 0.000 0.449 56 P HA 0.215 nan 4.420 nan 0.000 0.267 56 P C -0.786 176.637 177.300 0.206 0.000 1.200 56 P CA 0.039 63.276 63.100 0.228 0.000 0.772 56 P CB 0.537 32.210 31.700 -0.044 0.000 0.855 57 M N 2.353 122.100 119.600 0.246 0.000 2.386 57 M HA 0.307 4.796 4.480 0.015 0.000 0.293 57 M C -1.983 174.447 176.300 0.217 0.000 1.120 57 M CA -0.965 54.444 55.300 0.182 0.000 0.909 57 M CB 2.392 35.069 32.600 0.129 0.000 1.661 57 M HN -0.006 nan 8.290 nan 0.000 0.452 58 V N 4.466 124.456 119.914 0.126 0.000 2.409 58 V HA 0.365 4.494 4.120 0.015 0.000 0.291 58 V C -0.280 175.865 176.094 0.085 0.000 1.020 58 V CA -0.663 61.705 62.300 0.113 0.000 0.848 58 V CB 1.727 33.577 31.823 0.044 0.000 0.990 58 V HN 0.787 nan 8.190 nan 0.000 0.430 59 E N 5.044 125.325 120.200 0.136 0.000 2.180 59 E HA 0.521 4.880 4.350 0.015 0.000 0.283 59 E C -0.698 175.927 176.600 0.041 0.000 1.061 59 E CA -0.042 56.394 56.400 0.060 0.000 0.861 59 E CB 1.669 31.433 29.700 0.105 0.000 1.056 59 E HN 0.559 nan 8.360 nan 0.000 0.407 60 I N 2.953 123.515 120.570 -0.013 0.000 2.610 60 I HA 0.100 4.279 4.170 0.015 0.000 0.289 60 I C -1.234 174.862 176.117 -0.034 0.000 1.163 60 I CA -0.438 60.869 61.300 0.013 0.000 1.044 60 I CB 1.376 39.413 38.000 0.061 0.000 1.251 60 I HN 0.397 nan 8.210 nan 0.000 0.424 61 D N 5.801 126.220 120.400 0.032 0.000 2.689 61 D HA -0.178 4.471 4.640 0.015 0.000 0.237 61 D C 1.010 177.295 176.300 -0.027 0.000 1.148 61 D CA 1.768 55.787 54.000 0.032 0.000 0.656 61 D CB -1.047 39.811 40.800 0.097 0.000 1.050 61 D HN 1.217 nan 8.370 nan 0.000 0.426 62 G N -1.157 107.623 108.800 -0.034 0.000 2.180 62 G HA2 -0.367 3.602 3.960 0.015 0.000 0.263 62 G HA3 -0.367 3.602 3.960 0.015 0.000 0.263 62 G C 0.438 175.281 174.900 -0.095 0.000 0.989 62 G CA 0.969 46.035 45.100 -0.057 0.000 0.692 62 G HN 0.486 nan 8.290 nan 0.000 0.526 63 M N -0.701 118.823 119.600 -0.127 0.000 2.478 63 M HA 0.466 4.955 4.480 0.015 0.000 0.327 63 M C 0.305 176.515 176.300 -0.151 0.000 1.187 63 M CA -0.402 54.803 55.300 -0.158 0.000 1.022 63 M CB 1.707 34.171 32.600 -0.227 0.000 1.629 63 M HN -0.059 nan 8.290 nan 0.000 0.461 64 K N 3.106 123.411 120.400 -0.158 0.000 2.423 64 K HA 0.448 4.776 4.320 0.015 0.000 0.234 64 K C -1.239 175.299 176.600 -0.103 0.000 1.051 64 K CA -0.145 56.050 56.287 -0.153 0.000 1.021 64 K CB 0.464 32.820 32.500 -0.240 0.000 1.474 64 K HN 0.589 nan 8.250 nan 0.000 0.474 65 L N 4.682 125.862 121.223 -0.071 0.000 2.302 65 L HA 0.172 4.521 4.340 0.015 0.000 0.285 65 L C 0.584 177.462 176.870 0.014 0.000 1.090 65 L CA -0.721 54.092 54.840 -0.044 0.000 0.866 65 L CB 0.259 42.276 42.059 -0.069 0.000 1.244 65 L HN 0.282 nan 8.230 nan 0.000 0.435 66 V N 1.374 121.310 119.914 0.037 0.000 3.441 66 V HA 0.434 4.562 4.120 0.015 0.000 0.300 66 V C -0.061 176.104 176.094 0.117 0.000 1.062 66 V CA -0.737 61.621 62.300 0.098 0.000 1.064 66 V CB 1.128 33.034 31.823 0.137 0.000 1.197 66 V HN 0.822 nan 8.190 nan 0.000 0.451 67 Q N -0.006 119.871 119.800 0.128 0.000 2.798 67 Q HA -0.139 4.210 4.340 0.015 0.000 0.167 67 Q C 0.942 176.966 176.000 0.040 0.000 1.478 67 Q CA 0.864 56.718 55.803 0.084 0.000 0.498 67 Q CB -1.620 27.179 28.738 0.101 0.000 0.665 67 Q HN 1.191 nan 8.270 nan 0.000 0.319 68 T N 2.203 116.760 114.554 0.005 0.000 2.620 68 T HA -0.258 4.101 4.350 0.015 0.000 0.267 68 T C 1.657 176.347 174.700 -0.017 0.000 1.044 68 T CA 2.027 64.110 62.100 -0.027 0.000 1.161 68 T CB -0.034 68.795 68.868 -0.064 0.000 0.862 68 T HN 0.473 nan 8.240 nan 0.000 0.438 69 R N 0.771 121.263 120.500 -0.012 0.000 2.193 69 R HA 0.098 4.446 4.340 0.015 0.000 0.229 69 R C 2.757 179.081 176.300 0.041 0.000 1.110 69 R CA 0.943 57.042 56.100 -0.001 0.000 0.988 69 R CB -0.379 29.924 30.300 0.004 0.000 0.871 69 R HN 0.413 nan 8.270 nan 0.000 0.458 70 A N 1.170 124.022 122.820 0.052 0.000 1.873 70 A HA -0.048 4.281 4.320 0.015 0.000 0.215 70 A C 2.341 179.983 177.584 0.096 0.000 1.186 70 A CA 1.495 53.578 52.037 0.077 0.000 0.616 70 A CB -0.546 18.495 19.000 0.068 0.000 0.823 70 A HN 0.356 nan 8.150 nan 0.000 0.442 71 A N -0.381 122.480 122.820 0.068 0.000 1.930 71 A HA 0.038 4.367 4.320 0.015 0.000 0.217 71 A C 2.162 179.821 177.584 0.125 0.000 1.175 71 A CA 1.306 53.400 52.037 0.095 0.000 0.627 71 A CB -0.571 18.458 19.000 0.049 0.000 0.815 71 A HN 0.455 nan 8.150 nan 0.000 0.443 72 L N -0.212 121.048 121.223 0.062 0.000 2.012 72 L HA -0.237 4.111 4.340 0.015 0.000 0.210 72 L C 2.326 179.213 176.870 0.028 0.000 1.073 72 L CA 1.442 56.305 54.840 0.038 0.000 0.748 72 L CB -0.642 41.410 42.059 -0.013 0.000 0.891 72 L HN 0.363 nan 8.230 nan 0.000 0.431 73 N N -0.834 117.901 118.700 0.060 0.000 2.120 73 N HA -0.238 4.511 4.740 0.015 0.000 0.188 73 N C 1.665 177.288 175.510 0.190 0.000 1.024 73 N CA 1.312 54.428 53.050 0.110 0.000 0.852 73 N CB -0.426 38.205 38.487 0.240 0.000 1.003 73 N HN 0.361 nan 8.380 nan 0.000 0.424 74 Y N 1.301 121.650 120.300 0.081 0.000 2.153 74 Y HA 0.009 4.576 4.550 0.029 0.000 0.289 74 Y C 2.149 178.095 175.900 0.077 0.000 1.127 74 Y CA 1.160 59.306 58.100 0.077 0.000 1.131 74 Y CB -0.419 38.073 38.460 0.054 0.000 0.995 74 Y HN -0.081 nan 8.280 nan 0.000 0.505 75 I N 0.610 121.300 120.570 0.201 0.000 2.151 75 I HA -0.410 3.769 4.170 0.015 0.000 0.243 75 I C 2.680 178.854 176.117 0.094 0.000 1.080 75 I CA 1.574 62.978 61.300 0.172 0.000 1.339 75 I CB -0.802 37.310 38.000 0.188 0.000 1.039 75 I HN 0.381 nan 8.210 nan 0.000 0.409 76 A N -0.222 122.603 122.820 0.008 0.000 1.902 76 A HA -0.190 4.138 4.320 0.015 0.000 0.217 76 A C 2.489 180.097 177.584 0.040 0.000 1.181 76 A CA 2.208 54.212 52.037 -0.054 0.000 0.623 76 A CB -0.750 18.024 19.000 -0.377 0.000 0.818 76 A HN 0.393 nan 8.150 nan 0.000 0.443 77 S N -0.554 115.199 115.700 0.088 0.000 2.355 77 S HA -0.149 4.330 4.470 0.015 0.000 0.222 77 S C 2.006 176.523 174.600 -0.138 0.000 1.031 77 S CA 1.579 59.813 58.200 0.057 0.000 0.993 77 S CB -0.257 62.957 63.200 0.023 0.000 0.859 77 S HN 0.676 nan 8.310 nan 0.000 0.453 78 K N 0.336 120.533 120.400 -0.337 0.000 2.063 78 K HA -0.137 4.191 4.320 0.015 0.000 0.208 78 K C 0.528 176.794 176.600 -0.557 0.000 1.048 78 K CA 1.421 57.371 56.287 -0.561 0.000 0.928 78 K CB -0.170 31.806 32.500 -0.872 0.000 0.713 78 K HN 0.426 nan 8.250 nan 0.000 0.442 79 Y N 0.714 120.951 120.300 -0.104 0.000 2.683 79 Y HA 0.243 4.768 4.550 -0.040 0.000 0.297 79 Y C -0.436 175.430 175.900 -0.056 0.000 1.147 79 Y CA -0.332 57.727 58.100 -0.069 0.000 1.274 79 Y CB -0.420 38.005 38.460 -0.059 0.000 1.143 79 Y HN 0.190 nan 8.280 nan 0.000 0.527 80 N N 0.177 118.888 118.700 0.018 0.000 2.721 80 N HA -0.229 4.519 4.740 0.015 0.000 0.249 80 N C -0.257 175.267 175.510 0.024 0.000 1.072 80 N CA 0.533 53.591 53.050 0.014 0.000 0.710 80 N CB -1.348 37.135 38.487 -0.006 0.000 0.993 80 N HN 0.427 nan 8.380 nan 0.000 0.547 81 L N -0.792 120.457 121.223 0.042 0.000 3.066 81 L HA 0.210 4.559 4.340 0.015 0.000 0.265 81 L C 0.151 177.051 176.870 0.049 0.000 1.232 81 L CA -0.096 54.748 54.840 0.007 0.000 1.031 81 L CB 0.211 42.249 42.059 -0.035 0.000 1.379 81 L HN 0.246 nan 8.230 nan 0.000 0.563 82 Y N 0.981 121.263 120.300 -0.031 0.000 2.720 82 Y HA 0.496 5.050 4.550 0.006 0.000 0.268 82 Y C 1.036 176.917 175.900 -0.033 0.000 1.142 82 Y CA -0.586 57.500 58.100 -0.023 0.000 1.193 82 Y CB 0.144 38.591 38.460 -0.021 0.000 1.176 82 Y HN 0.201 nan 8.280 nan 0.000 0.542 83 G N 1.481 110.358 108.800 0.128 0.000 2.782 83 G HA2 -0.320 3.649 3.960 0.015 0.000 0.228 83 G HA3 -0.320 3.649 3.960 0.015 0.000 0.228 83 G C 0.768 175.668 174.900 -0.000 0.000 1.372 83 G CA 0.008 45.133 45.100 0.042 0.000 0.862 83 G HN 0.449 nan 8.290 nan 0.000 0.547 84 K N -0.332 120.055 120.400 -0.020 0.000 2.361 84 K HA 0.372 4.701 4.320 0.015 0.000 0.194 84 K C 0.463 177.037 176.600 -0.044 0.000 1.032 84 K CA 1.345 57.613 56.287 -0.031 0.000 1.048 84 K CB 0.301 32.785 32.500 -0.027 0.000 0.842 84 K HN 0.925 nan 8.250 nan 0.000 0.526 85 D N -0.443 119.924 120.400 -0.056 0.000 2.713 85 D HA 0.018 4.667 4.640 0.015 0.000 0.306 85 D C 0.774 177.019 176.300 -0.092 0.000 1.299 85 D CA -0.675 53.285 54.000 -0.068 0.000 0.823 85 D CB 0.150 40.922 40.800 -0.048 0.000 1.353 85 D HN 0.019 nan 8.370 nan 0.000 0.447 86 I N -2.018 118.498 120.570 -0.091 0.000 2.614 86 I HA -0.038 4.140 4.170 0.015 0.000 0.258 86 I C 1.547 177.612 176.117 -0.087 0.000 1.189 86 I CA 0.657 61.893 61.300 -0.108 0.000 1.462 86 I CB -0.197 37.748 38.000 -0.091 0.000 1.092 86 I HN 0.180 nan 8.210 nan 0.000 0.442 87 K N 1.314 121.677 120.400 -0.062 0.000 2.057 87 K HA -0.117 4.212 4.320 0.015 0.000 0.206 87 K C 2.047 178.613 176.600 -0.057 0.000 1.050 87 K CA 1.782 58.040 56.287 -0.050 0.000 0.935 87 K CB -0.151 32.331 32.500 -0.031 0.000 0.715 87 K HN 0.494 nan 8.250 nan 0.000 0.439 88 E N 0.464 120.632 120.200 -0.054 0.000 2.110 88 E HA -0.153 4.206 4.350 0.015 0.000 0.193 88 E C 2.099 178.664 176.600 -0.059 0.000 0.988 88 E CA 0.773 57.145 56.400 -0.048 0.000 0.804 88 E CB 0.035 29.719 29.700 -0.026 0.000 0.745 88 E HN 0.213 nan 8.360 nan 0.000 0.458 89 R N 0.371 120.817 120.500 -0.091 0.000 2.096 89 R HA -0.115 4.234 4.340 0.015 0.000 0.235 89 R C 2.341 178.597 176.300 -0.074 0.000 1.127 89 R CA 1.060 57.085 56.100 -0.126 0.000 0.968 89 R CB -0.279 29.820 30.300 -0.335 0.000 0.861 89 R HN 0.102 nan 8.270 nan 0.000 0.440 90 A N 1.284 124.052 122.820 -0.087 0.000 1.902 90 A HA -0.113 4.216 4.320 0.015 0.000 0.217 90 A C 2.208 179.724 177.584 -0.115 0.000 1.181 90 A CA 1.047 53.042 52.037 -0.069 0.000 0.623 90 A CB -0.452 18.515 19.000 -0.056 0.000 0.818 90 A HN 0.154 nan 8.150 nan 0.000 0.443 91 L N -0.714 120.397 121.223 -0.186 0.000 2.027 91 L HA -0.166 4.182 4.340 0.015 0.000 0.206 91 L C 2.526 178.984 176.870 -0.685 0.000 1.074 91 L CA 1.298 55.865 54.840 -0.454 0.000 0.745 91 L CB -0.698 41.116 42.059 -0.409 0.000 0.898 91 L HN 0.354 nan 8.230 nan 0.000 0.433 92 I N 0.185 120.563 120.570 -0.321 0.000 2.151 92 I HA -0.352 3.827 4.170 0.015 0.000 0.243 92 I C 2.189 178.317 176.117 0.018 0.000 1.080 92 I CA 1.498 62.738 61.300 -0.100 0.000 1.339 92 I CB -0.380 37.700 38.000 0.133 0.000 1.039 92 I HN 0.291 nan 8.210 nan 0.000 0.409 93 D N 0.132 120.571 120.400 0.066 0.000 2.178 93 D HA -0.179 4.470 4.640 0.015 0.000 0.202 93 D C 2.079 178.438 176.300 0.099 0.000 0.974 93 D CA 1.082 55.156 54.000 0.123 0.000 0.841 93 D CB -0.141 40.727 40.800 0.114 0.000 0.953 93 D HN 0.348 nan 8.370 nan 0.000 0.478 94 M N -0.328 119.298 119.600 0.043 0.000 2.132 94 M HA -0.227 4.262 4.480 0.015 0.000 0.263 94 M C 1.685 178.171 176.300 0.310 0.000 1.065 94 M CA 1.361 56.735 55.300 0.122 0.000 1.122 94 M CB -0.076 32.572 32.600 0.082 0.000 1.365 94 M HN -0.076 nan 8.290 nan 0.000 0.411 95 Y N 1.132 121.557 120.300 0.208 0.000 2.181 95 Y HA -0.169 4.389 4.550 0.013 0.000 0.288 95 Y C 2.429 178.547 175.900 0.364 0.000 1.146 95 Y CA 1.403 59.730 58.100 0.379 0.000 1.164 95 Y CB -1.495 37.233 38.460 0.448 0.000 0.982 95 Y HN 0.486 nan 8.280 nan 0.000 0.515 96 I N -2.489 118.302 120.570 0.368 0.000 2.761 96 I HA -0.037 4.142 4.170 0.015 0.000 0.261 96 I C 1.774 177.970 176.117 0.133 0.000 1.198 96 I CA 1.150 62.580 61.300 0.218 0.000 1.482 96 I CB -0.282 37.822 38.000 0.172 0.000 1.100 96 I HN -0.070 nan 8.210 nan 0.000 0.445 97 E N 2.148 122.438 120.200 0.150 0.000 2.106 97 E HA -0.097 4.262 4.350 0.015 0.000 0.192 97 E C 2.316 179.003 176.600 0.145 0.000 0.984 97 E CA 1.460 57.925 56.400 0.109 0.000 0.806 97 E CB -0.443 29.316 29.700 0.099 0.000 0.750 97 E HN 0.680 nan 8.360 nan 0.000 0.458 98 G N 1.354 110.306 108.800 0.254 0.000 2.418 98 G HA2 -0.221 3.747 3.960 0.015 0.000 0.217 98 G HA3 -0.221 3.747 3.960 0.015 0.000 0.217 98 G C 1.781 176.796 174.900 0.193 0.000 1.158 98 G CA 0.631 45.934 45.100 0.339 0.000 0.771 98 G HN 0.192 nan 8.290 nan 0.000 0.545 99 I N 1.506 122.215 120.570 0.232 0.000 2.151 99 I HA -0.252 3.927 4.170 0.015 0.000 0.243 99 I C 3.310 179.377 176.117 -0.083 0.000 1.080 99 I CA 1.187 62.493 61.300 0.012 0.000 1.339 99 I CB -0.234 37.741 38.000 -0.042 0.000 1.039 99 I HN 0.248 nan 8.210 nan 0.000 0.409 100 A N 0.291 123.078 122.820 -0.055 0.000 1.940 100 A HA -0.261 4.068 4.320 0.015 0.000 0.219 100 A C 1.931 179.466 177.584 -0.082 0.000 1.176 100 A CA 2.200 54.188 52.037 -0.083 0.000 0.631 100 A CB -0.649 18.310 19.000 -0.067 0.000 0.814 100 A HN 0.360 nan 8.150 nan 0.000 0.446 101 D N -0.480 119.882 120.400 -0.063 0.000 2.092 101 D HA -0.149 4.500 4.640 0.015 0.000 0.193 101 D C 1.844 178.040 176.300 -0.173 0.000 0.994 101 D CA 1.450 55.410 54.000 -0.067 0.000 0.828 101 D CB -0.461 40.367 40.800 0.046 0.000 0.963 101 D HN 0.332 nan 8.370 nan 0.000 0.450 102 L N 0.770 121.750 121.223 -0.405 0.000 2.046 102 L HA 0.023 4.372 4.340 0.015 0.000 0.208 102 L C 2.177 178.925 176.870 -0.204 0.000 1.077 102 L CA 2.153 56.719 54.840 -0.456 0.000 0.747 102 L CB -1.097 40.501 42.059 -0.768 0.000 0.896 102 L HN 0.085 nan 8.230 nan 0.000 0.432 103 G N -1.097 107.610 108.800 -0.156 0.000 2.440 103 G HA2 -0.370 3.598 3.960 0.015 0.000 0.218 103 G HA3 -0.370 3.598 3.960 0.015 0.000 0.218 103 G C 1.512 176.373 174.900 -0.064 0.000 1.154 103 G CA 0.986 46.045 45.100 -0.069 0.000 0.767 103 G HN 0.493 nan 8.290 nan 0.000 0.552 104 E N 0.165 120.320 120.200 -0.076 0.000 2.106 104 E HA -0.041 4.318 4.350 0.015 0.000 0.192 104 E C 2.633 179.199 176.600 -0.055 0.000 0.984 104 E CA 0.924 57.287 56.400 -0.062 0.000 0.806 104 E CB -0.270 29.397 29.700 -0.056 0.000 0.750 104 E HN 0.512 nan 8.360 nan 0.000 0.458 105 M N -0.321 119.244 119.600 -0.058 0.000 2.080 105 M HA -0.150 4.339 4.480 0.015 0.000 0.260 105 M C 2.201 178.477 176.300 -0.040 0.000 1.068 105 M CA 1.484 56.758 55.300 -0.043 0.000 1.109 105 M CB -0.363 32.213 32.600 -0.039 0.000 1.342 105 M HN 0.154 nan 8.290 nan 0.000 0.405 106 I N 0.106 120.648 120.570 -0.046 0.000 2.202 106 I HA -0.263 3.916 4.170 0.015 0.000 0.242 106 I C 2.464 178.544 176.117 -0.060 0.000 1.091 106 I CA 0.821 62.095 61.300 -0.043 0.000 1.368 106 I CB -0.388 37.596 38.000 -0.025 0.000 1.058 106 I HN 0.246 nan 8.210 nan 0.000 0.410 107 L N 0.796 121.978 121.223 -0.069 0.000 2.043 107 L HA -0.214 4.135 4.340 0.015 0.000 0.212 107 L C 2.008 178.857 176.870 -0.035 0.000 1.075 107 L CA 2.056 56.856 54.840 -0.066 0.000 0.752 107 L CB -0.291 41.734 42.059 -0.055 0.000 0.891 107 L HN 0.174 nan 8.230 nan 0.000 0.432 108 L N -1.225 119.977 121.223 -0.035 0.000 2.607 108 L HA 0.031 4.380 4.340 0.015 0.000 0.228 108 L C 2.017 178.879 176.870 -0.013 0.000 1.123 108 L CA -0.326 54.497 54.840 -0.029 0.000 0.890 108 L CB -0.103 41.926 42.059 -0.049 0.000 1.103 108 L HN 0.283 nan 8.230 nan 0.000 0.468 109 L N 1.611 122.826 121.223 -0.013 0.000 2.081 109 L HA -0.142 4.207 4.340 0.015 0.000 0.212 109 L C -0.435 176.445 176.870 0.016 0.000 1.080 109 L CA 2.201 57.040 54.840 -0.002 0.000 0.754 109 L CB -1.120 40.935 42.059 -0.007 0.000 0.893 109 L HN 0.139 nan 8.230 nan 0.000 0.433 110 P HA -0.117 nan 4.420 nan 0.000 0.221 110 P C 1.653 178.998 177.300 0.075 0.000 1.145 110 P CA 1.023 64.155 63.100 0.053 0.000 0.795 110 P CB 0.077 31.820 31.700 0.071 0.000 0.775 111 V N -1.637 118.316 119.914 0.066 0.000 3.621 111 V HA 0.054 4.183 4.120 0.015 0.000 0.285 111 V C 1.071 177.196 176.094 0.051 0.000 1.346 111 V CA -0.130 62.222 62.300 0.087 0.000 1.104 111 V CB -0.393 31.458 31.823 0.046 0.000 0.913 111 V HN 0.156 nan 8.190 nan 0.000 0.432 112 C N 2.551 121.870 119.300 0.031 0.000 2.653 112 C HA 0.313 4.782 4.460 0.015 0.000 0.421 112 C C -1.928 173.079 174.990 0.029 0.000 1.334 112 C CA -1.342 57.687 59.018 0.018 0.000 1.885 112 C CB 0.293 28.040 27.740 0.012 0.000 2.645 112 C HN 0.297 nan 8.230 nan 0.000 0.601 113 P HA 0.177 nan 4.420 nan 0.000 0.268 113 P C -2.007 175.307 177.300 0.023 0.000 1.204 113 P CA -0.718 62.398 63.100 0.027 0.000 0.768 113 P CB 0.266 31.978 31.700 0.020 0.000 0.842 114 P HA -0.196 nan 4.420 nan 0.000 0.218 114 P C 1.198 178.508 177.300 0.016 0.000 1.148 114 P CA 1.320 64.433 63.100 0.021 0.000 0.822 114 P CB -0.166 31.547 31.700 0.021 0.000 0.784 115 E N 0.438 120.647 120.200 0.015 0.000 2.478 115 E HA -0.153 4.206 4.350 0.015 0.000 0.198 115 E C 0.894 177.500 176.600 0.010 0.000 1.046 115 E CA 1.055 57.462 56.400 0.012 0.000 0.870 115 E CB -0.582 29.124 29.700 0.010 0.000 0.818 115 E HN 0.380 nan 8.360 nan 0.000 0.527 116 E N 0.471 120.677 120.200 0.011 0.000 2.526 116 E HA 0.090 4.449 4.350 0.015 0.000 0.208 116 E C 1.598 178.203 176.600 0.008 0.000 0.997 116 E CA -0.172 56.233 56.400 0.008 0.000 0.961 116 E CB 0.438 30.142 29.700 0.007 0.000 1.030 116 E HN 0.125 nan 8.360 nan 0.000 0.483 117 K N 1.344 121.750 120.400 0.011 0.000 2.057 117 K HA -0.191 4.138 4.320 0.015 0.000 0.207 117 K C 1.126 177.731 176.600 0.009 0.000 1.049 117 K CA 1.660 57.953 56.287 0.011 0.000 0.931 117 K CB 0.169 32.677 32.500 0.014 0.000 0.714 117 K HN -0.053 nan 8.250 nan 0.000 0.440 118 D N 0.277 120.683 120.400 0.009 0.000 2.097 118 D HA -0.129 4.520 4.640 0.015 0.000 0.195 118 D C 1.757 178.061 176.300 0.007 0.000 0.989 118 D CA 1.555 55.560 54.000 0.008 0.000 0.827 118 D CB -0.249 40.556 40.800 0.008 0.000 0.966 118 D HN 0.364 nan 8.370 nan 0.000 0.456 119 A N 0.449 123.273 122.820 0.006 0.000 1.969 119 A HA -0.162 4.167 4.320 0.015 0.000 0.218 119 A C 2.038 179.625 177.584 0.005 0.000 1.169 119 A CA 1.623 53.663 52.037 0.005 0.000 0.635 119 A CB -0.377 18.626 19.000 0.005 0.000 0.810 119 A HN 0.187 nan 8.150 nan 0.000 0.445 120 K N -0.698 119.705 120.400 0.005 0.000 2.031 120 K HA -0.082 4.247 4.320 0.015 0.000 0.205 120 K C 1.875 178.477 176.600 0.002 0.000 1.049 120 K CA 1.258 57.547 56.287 0.004 0.000 0.939 120 K CB -0.316 32.185 32.500 0.002 0.000 0.717 120 K HN 0.255 nan 8.250 nan 0.000 0.438 121 L N 1.442 122.667 121.223 0.003 0.000 2.013 121 L HA -0.182 4.167 4.340 0.015 0.000 0.212 121 L C 2.264 179.134 176.870 0.001 0.000 1.073 121 L CA 2.272 57.113 54.840 0.002 0.000 0.753 121 L CB -0.955 41.107 42.059 0.005 0.000 0.890 121 L HN 0.321 nan 8.230 nan 0.000 0.432 122 A N -1.038 121.784 122.820 0.003 0.000 1.877 122 A HA -0.213 4.116 4.320 0.015 0.000 0.216 122 A C 2.248 179.834 177.584 0.003 0.000 1.186 122 A CA 1.829 53.868 52.037 0.003 0.000 0.620 122 A CB -1.035 17.968 19.000 0.005 0.000 0.822 122 A HN 0.457 nan 8.150 nan 0.000 0.443 123 L N -0.215 121.012 121.223 0.005 0.000 2.079 123 L HA -0.141 4.207 4.340 0.015 0.000 0.210 123 L C 2.209 179.087 176.870 0.013 0.000 1.081 123 L CA 1.710 56.556 54.840 0.010 0.000 0.752 123 L CB -0.365 41.702 42.059 0.012 0.000 0.896 123 L HN 0.451 nan 8.230 nan 0.000 0.433 124 I N -0.990 119.582 120.570 0.004 0.000 2.286 124 I HA -0.281 3.898 4.170 0.015 0.000 0.245 124 I C 2.346 178.450 176.117 -0.022 0.000 1.104 124 I CA 1.164 62.462 61.300 -0.003 0.000 1.397 124 I CB -0.217 37.773 38.000 -0.017 0.000 1.072 124 I HN 0.211 nan 8.210 nan 0.000 0.417 125 K N 0.124 120.509 120.400 -0.025 0.000 2.148 125 K HA -0.206 4.123 4.320 0.015 0.000 0.204 125 K C 2.076 178.658 176.600 -0.031 0.000 1.050 125 K CA 0.983 57.246 56.287 -0.040 0.000 0.942 125 K CB -0.134 32.356 32.500 -0.017 0.000 0.724 125 K HN 0.254 nan 8.250 nan 0.000 0.446 126 E N 1.909 122.103 120.200 -0.009 0.000 2.047 126 E HA -0.187 4.172 4.350 0.015 0.000 0.191 126 E C 1.616 178.215 176.600 -0.002 0.000 0.987 126 E CA 1.490 57.890 56.400 -0.000 0.000 0.799 126 E CB 0.175 29.877 29.700 0.003 0.000 0.752 126 E HN 0.204 nan 8.360 nan 0.000 0.449 127 K N 0.130 120.539 120.400 0.016 0.000 2.097 127 K HA -0.067 4.262 4.320 0.015 0.000 0.205 127 K C 2.375 179.017 176.600 0.070 0.000 1.050 127 K CA 1.092 57.408 56.287 0.049 0.000 0.938 127 K CB -0.117 32.493 32.500 0.183 0.000 0.718 127 K HN 0.146 nan 8.250 nan 0.000 0.442 128 I N 1.282 121.838 120.570 -0.023 0.000 2.163 128 I HA -0.328 3.851 4.170 0.015 0.000 0.243 128 I C 2.460 178.398 176.117 -0.298 0.000 1.085 128 I CA 1.326 62.445 61.300 -0.302 0.000 1.347 128 I CB -0.099 37.553 38.000 -0.580 0.000 1.044 128 I HN 0.075 nan 8.210 nan 0.000 0.408 129 K N 0.836 121.174 120.400 -0.103 0.000 2.062 129 K HA -0.095 4.234 4.320 0.015 0.000 0.205 129 K C 1.692 178.394 176.600 0.171 0.000 1.051 129 K CA 1.543 57.895 56.287 0.108 0.000 0.941 129 K CB 0.041 32.613 32.500 0.120 0.000 0.719 129 K HN 0.207 nan 8.250 nan 0.000 0.440 130 N N -0.427 118.308 118.700 0.060 0.000 2.388 130 N HA 0.020 4.769 4.740 0.015 0.000 0.176 130 N C 1.424 176.910 175.510 -0.039 0.000 1.062 130 N CA 0.583 53.654 53.050 0.036 0.000 0.895 130 N CB 0.407 38.897 38.487 0.004 0.000 1.018 130 N HN 0.213 nan 8.380 nan 0.000 0.456 131 R N -0.981 119.444 120.500 -0.126 0.000 2.196 131 R HA 0.169 4.518 4.340 0.015 0.000 0.186 131 R C 1.386 177.473 176.300 -0.355 0.000 1.163 131 R CA 0.196 56.105 56.100 -0.317 0.000 1.146 131 R CB -0.151 29.798 30.300 -0.584 0.000 1.113 131 R HN -0.068 nan 8.270 nan 0.000 0.513 132 Y N -0.232 120.051 120.300 -0.028 0.000 2.176 132 Y HA -0.013 4.546 4.550 0.015 0.000 0.291 132 Y C 2.016 178.021 175.900 0.174 0.000 1.122 132 Y CA 1.056 59.194 58.100 0.063 0.000 1.128 132 Y CB -0.322 38.227 38.460 0.148 0.000 1.005 132 Y HN 0.041 nan 8.280 nan 0.000 0.509 133 F N -0.121 119.771 119.950 -0.097 0.000 2.134 133 F HA -0.076 4.460 4.527 0.016 0.000 0.299 133 F C -0.525 174.974 175.800 -0.501 0.000 1.097 133 F CA 0.506 58.180 58.000 -0.544 0.000 1.264 133 F CB -2.259 35.936 39.000 -1.341 0.000 1.001 133 F HN 0.049 nan 8.300 nan 0.000 0.479 134 P HA -0.123 nan 4.420 nan 0.000 0.217 134 P C 1.659 178.939 177.300 -0.034 0.000 1.150 134 P CA 2.222 65.385 63.100 0.104 0.000 0.832 134 P CB -0.134 31.645 31.700 0.132 0.000 0.787 135 A N -1.367 121.359 122.820 -0.157 0.000 1.908 135 A HA -0.207 4.122 4.320 0.015 0.000 0.218 135 A C 1.816 179.150 177.584 -0.417 0.000 1.181 135 A CA 1.756 53.588 52.037 -0.343 0.000 0.627 135 A CB -1.751 16.922 19.000 -0.545 0.000 0.818 135 A HN 0.123 nan 8.150 nan 0.000 0.445 136 F N -0.943 118.927 119.950 -0.133 0.000 2.387 136 F HA 0.109 4.645 4.527 0.016 0.000 0.294 136 F C 2.223 177.910 175.800 -0.188 0.000 1.093 136 F CA 1.070 58.946 58.000 -0.207 0.000 1.420 136 F CB -0.342 38.544 39.000 -0.190 0.000 1.086 136 F HN 0.253 nan 8.300 nan 0.000 0.531 137 E N 1.123 121.335 120.200 0.021 0.000 2.077 137 E HA -0.221 4.138 4.350 0.015 0.000 0.193 137 E C 2.186 178.775 176.600 -0.020 0.000 0.989 137 E CA 1.426 57.847 56.400 0.035 0.000 0.800 137 E CB -0.132 29.689 29.700 0.202 0.000 0.746 137 E HN 0.226 nan 8.360 nan 0.000 0.452 138 K N -0.305 120.068 120.400 -0.045 0.000 2.044 138 K HA -0.180 4.149 4.320 0.015 0.000 0.210 138 K C 1.986 178.503 176.600 -0.138 0.000 1.049 138 K CA 1.722 57.961 56.287 -0.080 0.000 0.927 138 K CB -0.220 32.225 32.500 -0.092 0.000 0.713 138 K HN 0.064 nan 8.250 nan 0.000 0.443 139 V N 1.736 121.535 119.914 -0.192 0.000 2.252 139 V HA -0.302 3.826 4.120 0.015 0.000 0.249 139 V C 2.362 178.199 176.094 -0.429 0.000 1.056 139 V CA 1.965 64.109 62.300 -0.259 0.000 1.022 139 V CB -0.434 31.189 31.823 -0.332 0.000 0.641 139 V HN 0.347 nan 8.190 nan 0.000 0.445 140 L N -0.570 120.472 121.223 -0.302 0.000 2.083 140 L HA -0.192 4.157 4.340 0.015 0.000 0.209 140 L C 2.583 179.281 176.870 -0.287 0.000 1.083 140 L CA 1.727 56.377 54.840 -0.316 0.000 0.752 140 L CB -0.563 41.439 42.059 -0.096 0.000 0.899 140 L HN 0.310 nan 8.230 nan 0.000 0.433 141 K N 0.025 120.318 120.400 -0.178 0.000 2.103 141 K HA -0.159 4.170 4.320 0.015 0.000 0.204 141 K C 2.424 178.961 176.600 -0.105 0.000 1.052 141 K CA 1.364 57.591 56.287 -0.101 0.000 0.945 141 K CB 0.041 32.508 32.500 -0.055 0.000 0.722 141 K HN 0.338 nan 8.250 nan 0.000 0.443 142 S N 0.684 116.287 115.700 -0.162 0.000 2.359 142 S HA -0.217 4.261 4.470 0.015 0.000 0.224 142 S C 1.885 176.470 174.600 -0.026 0.000 1.035 142 S CA 1.723 59.866 58.200 -0.095 0.000 1.018 142 S CB -0.574 62.573 63.200 -0.089 0.000 0.876 142 S HN 0.666 nan 8.310 nan 0.000 0.448 143 H N -1.235 117.855 119.070 0.034 0.000 2.750 143 H HA 0.526 5.092 4.556 0.018 0.000 0.263 143 H C 1.604 176.951 175.328 0.031 0.000 0.964 143 H CA 0.023 56.095 56.048 0.040 0.000 1.205 143 H CB -0.604 29.194 29.762 0.061 0.000 1.454 143 H HN 0.556 nan 8.280 nan 0.000 0.503 144 G N 0.313 109.246 108.800 0.221 0.000 2.189 144 G HA2 -0.340 3.629 3.960 0.015 0.000 0.267 144 G HA3 -0.340 3.629 3.960 0.015 0.000 0.267 144 G C 0.065 175.092 174.900 0.213 0.000 0.975 144 G CA 0.514 45.711 45.100 0.163 0.000 0.644 144 G HN 0.614 nan 8.290 nan 0.000 0.537 145 Q N -0.351 119.702 119.800 0.422 0.000 2.221 145 Q HA 0.433 4.781 4.340 0.015 0.000 0.242 145 Q C 0.705 176.753 176.000 0.080 0.000 0.940 145 Q CA -0.596 55.278 55.803 0.119 0.000 0.896 145 Q CB 0.737 29.386 28.738 -0.149 0.000 1.226 145 Q HN 0.099 nan 8.270 nan 0.000 0.463 146 D N -0.055 120.300 120.400 -0.075 0.000 2.221 146 D HA -0.117 4.532 4.640 0.015 0.000 0.204 146 D C -0.383 175.557 176.300 -0.600 0.000 0.982 146 D CA 1.591 55.379 54.000 -0.354 0.000 0.857 146 D CB 0.108 40.567 40.800 -0.568 0.000 0.934 146 D HN 0.317 nan 8.370 nan 0.000 0.475 147 Y N -1.091 119.237 120.300 0.047 0.000 2.509 147 Y HA 0.338 4.914 4.550 0.044 0.000 0.341 147 Y C 1.222 177.199 175.900 0.129 0.000 1.038 147 Y CA -0.908 57.227 58.100 0.059 0.000 1.089 147 Y CB 1.274 39.746 38.460 0.021 0.000 1.241 147 Y HN -0.353 nan 8.280 nan 0.000 0.468 148 L N 0.639 122.072 121.223 0.350 0.000 2.046 148 L HA -0.044 4.304 4.340 0.015 0.000 0.208 148 L C -0.200 176.959 176.870 0.482 0.000 1.077 148 L CA 1.119 56.214 54.840 0.425 0.000 0.747 148 L CB -0.081 42.208 42.059 0.383 0.000 0.896 148 L HN 0.346 nan 8.230 nan 0.000 0.432 149 V N -1.291 118.806 119.914 0.305 0.000 2.709 149 V HA 0.518 4.647 4.120 0.015 0.000 0.308 149 V C 0.649 176.788 176.094 0.076 0.000 1.062 149 V CA -0.261 62.156 62.300 0.195 0.000 0.901 149 V CB 1.376 33.292 31.823 0.154 0.000 1.003 149 V HN 0.372 nan 8.190 nan 0.000 0.425 150 G N 4.065 112.880 108.800 0.025 0.000 2.187 150 G HA2 -0.338 3.631 3.960 0.015 0.000 0.261 150 G HA3 -0.338 3.631 3.960 0.015 0.000 0.261 150 G C 0.597 175.483 174.900 -0.023 0.000 1.000 150 G CA 0.830 45.925 45.100 -0.008 0.000 0.718 150 G HN 1.415 nan 8.290 nan 0.000 0.519 151 N N -1.131 117.554 118.700 -0.025 0.000 2.716 151 N HA -0.202 4.547 4.740 0.015 0.000 0.250 151 N C 0.051 175.595 175.510 0.057 0.000 1.033 151 N CA 2.333 55.413 53.050 0.050 0.000 0.727 151 N CB -0.715 37.775 38.487 0.005 0.000 0.950 151 N HN 1.188 nan 8.380 nan 0.000 0.541 152 K N -0.194 120.137 120.400 -0.115 0.000 2.562 152 K HA 0.323 4.652 4.320 0.015 0.000 0.267 152 K C -0.950 175.227 176.600 -0.705 0.000 0.938 152 K CA -0.875 55.136 56.287 -0.460 0.000 0.840 152 K CB 0.812 33.183 32.500 -0.215 0.000 1.390 152 K HN 0.024 nan 8.250 nan 0.000 0.428 153 L N 3.247 123.838 121.223 -1.053 0.000 2.601 153 L HA 0.088 4.437 4.340 0.015 0.000 0.277 153 L C -0.485 176.253 176.870 -0.221 0.000 1.219 153 L CA 1.284 55.765 54.840 -0.598 0.000 0.915 153 L CB 0.278 42.106 42.059 -0.385 0.000 1.160 153 L HN 0.742 nan 8.230 nan 0.000 0.494 154 S N 3.936 119.584 115.700 -0.086 0.000 2.740 154 S HA 0.523 5.002 4.470 0.015 0.000 0.300 154 S C 0.965 175.516 174.600 -0.082 0.000 1.147 154 S CA -0.769 57.401 58.200 -0.051 0.000 0.871 154 S CB 1.267 64.472 63.200 0.010 0.000 1.173 154 S HN 0.671 nan 8.310 nan 0.000 0.510 155 R N -0.112 120.303 120.500 -0.140 0.000 2.133 155 R HA -0.182 4.167 4.340 0.015 0.000 0.247 155 R C 2.348 178.457 176.300 -0.319 0.000 1.151 155 R CA 1.817 57.724 56.100 -0.321 0.000 0.971 155 R CB -1.043 29.102 30.300 -0.258 0.000 0.866 155 R HN 0.801 nan 8.270 nan 0.000 0.447 156 A N 0.990 123.777 122.820 -0.054 0.000 1.902 156 A HA -0.184 4.145 4.320 0.015 0.000 0.217 156 A C 1.586 179.174 177.584 0.007 0.000 1.181 156 A CA 1.766 53.846 52.037 0.072 0.000 0.623 156 A CB -0.324 18.818 19.000 0.237 0.000 0.818 156 A HN 0.316 nan 8.150 nan 0.000 0.443 157 D N 0.181 120.592 120.400 0.018 0.000 2.117 157 D HA -0.124 4.525 4.640 0.015 0.000 0.198 157 D C 1.926 178.199 176.300 -0.045 0.000 0.982 157 D CA 1.185 55.201 54.000 0.027 0.000 0.828 157 D CB -0.255 40.636 40.800 0.152 0.000 0.967 157 D HN 0.351 nan 8.370 nan 0.000 0.464 158 I N 1.422 121.929 120.570 -0.104 0.000 2.202 158 I HA -0.193 3.986 4.170 0.015 0.000 0.242 158 I C 2.302 178.299 176.117 -0.201 0.000 1.091 158 I CA 1.259 62.497 61.300 -0.104 0.000 1.368 158 I CB -1.416 36.486 38.000 -0.162 0.000 1.058 158 I HN 0.101 nan 8.210 nan 0.000 0.410 159 H N 0.309 119.292 119.070 -0.144 0.000 2.421 159 H HA -0.101 4.468 4.556 0.022 0.000 0.298 159 H C 2.164 177.308 175.328 -0.307 0.000 1.087 159 H CA 1.065 56.972 56.048 -0.235 0.000 1.330 159 H CB -0.357 29.307 29.762 -0.164 0.000 1.388 159 H HN 0.219 nan 8.280 nan 0.000 0.526 160 L N 0.475 121.589 121.223 -0.183 0.000 2.072 160 L HA -0.066 4.282 4.340 0.015 0.000 0.205 160 L C 2.312 179.008 176.870 -0.290 0.000 1.079 160 L CA 0.937 55.588 54.840 -0.315 0.000 0.752 160 L CB -0.565 41.231 42.059 -0.438 0.000 0.906 160 L HN -0.064 nan 8.230 nan 0.000 0.436 161 V N 0.083 119.863 119.914 -0.223 0.000 2.295 161 V HA -0.307 3.822 4.120 0.015 0.000 0.246 161 V C 2.584 178.503 176.094 -0.292 0.000 1.049 161 V CA 1.995 64.207 62.300 -0.147 0.000 1.024 161 V CB -0.731 31.120 31.823 0.046 0.000 0.648 161 V HN 0.623 nan 8.190 nan 0.000 0.447 162 E N -0.050 119.674 120.200 -0.793 0.000 2.086 162 E HA -0.318 4.041 4.350 0.015 0.000 0.200 162 E C 2.205 178.228 176.600 -0.962 0.000 1.012 162 E CA 2.026 57.580 56.400 -1.410 0.000 0.812 162 E CB -0.209 28.431 29.700 -1.767 0.000 0.743 162 E HN 0.429 nan 8.360 nan 0.000 0.453 163 L N 0.995 121.867 121.223 -0.585 0.000 2.042 163 L HA -0.179 4.170 4.340 0.015 0.000 0.210 163 L C 2.291 179.051 176.870 -0.184 0.000 1.076 163 L CA 1.489 56.127 54.840 -0.337 0.000 0.749 163 L CB -0.395 41.562 42.059 -0.169 0.000 0.893 163 L HN 0.249 nan 8.230 nan 0.000 0.432 164 L N -2.124 118.996 121.223 -0.172 0.000 2.079 164 L HA -0.275 4.074 4.340 0.015 0.000 0.210 164 L C 2.470 179.263 176.870 -0.129 0.000 1.081 164 L CA 1.396 56.173 54.840 -0.106 0.000 0.752 164 L CB -0.893 41.030 42.059 -0.226 0.000 0.896 164 L HN 0.259 nan 8.230 nan 0.000 0.433 165 Y N -1.028 119.166 120.300 -0.176 0.000 2.165 165 Y HA -0.288 4.270 4.550 0.014 0.000 0.286 165 Y C 2.537 178.460 175.900 0.038 0.000 1.155 165 Y CA 1.681 59.737 58.100 -0.072 0.000 1.164 165 Y CB -0.579 37.853 38.460 -0.046 0.000 0.978 165 Y HN 0.073 nan 8.280 nan 0.000 0.513 166 Y N -1.565 118.834 120.300 0.165 0.000 2.263 166 Y HA -0.153 4.407 4.550 0.016 0.000 0.292 166 Y C 2.500 178.441 175.900 0.070 0.000 1.130 166 Y CA 0.265 58.425 58.100 0.100 0.000 1.179 166 Y CB -1.352 37.134 38.460 0.043 0.000 0.998 166 Y HN -0.104 nan 8.280 nan 0.000 0.532 167 V N 0.409 120.443 119.914 0.199 0.000 2.332 167 V HA -0.307 3.822 4.120 0.015 0.000 0.248 167 V C 2.371 178.539 176.094 0.123 0.000 1.055 167 V CA 2.222 64.604 62.300 0.138 0.000 1.038 167 V CB -0.587 31.345 31.823 0.182 0.000 0.651 167 V HN 0.421 nan 8.190 nan 0.000 0.450 168 E N 0.286 120.552 120.200 0.110 0.000 2.077 168 E HA -0.269 4.089 4.350 0.015 0.000 0.193 168 E C 2.127 178.788 176.600 0.101 0.000 0.989 168 E CA 1.635 58.083 56.400 0.079 0.000 0.800 168 E CB -0.099 29.606 29.700 0.008 0.000 0.746 168 E HN 0.738 nan 8.360 nan 0.000 0.452 169 E N 0.346 120.632 120.200 0.144 0.000 2.153 169 E HA -0.157 4.202 4.350 0.015 0.000 0.194 169 E C 2.226 178.883 176.600 0.095 0.000 0.988 169 E CA 0.724 57.204 56.400 0.134 0.000 0.811 169 E CB 0.029 29.835 29.700 0.177 0.000 0.746 169 E HN 0.358 nan 8.360 nan 0.000 0.466 170 L N 0.207 121.483 121.223 0.089 0.000 2.068 170 L HA -0.024 4.325 4.340 0.015 0.000 0.204 170 L C 0.692 177.591 176.870 0.048 0.000 1.076 170 L CA 0.757 55.631 54.840 0.058 0.000 0.753 170 L CB 0.359 42.443 42.059 0.042 0.000 0.910 170 L HN 0.084 nan 8.230 nan 0.000 0.439 171 D N -1.748 118.685 120.400 0.054 0.000 2.419 171 D HA 0.020 4.669 4.640 0.015 0.000 0.219 171 D C 0.625 176.965 176.300 0.067 0.000 1.349 171 D CA 0.213 54.243 54.000 0.051 0.000 0.964 171 D CB 1.227 42.049 40.800 0.037 0.000 1.463 171 D HN 0.017 nan 8.370 nan 0.000 0.573 172 S N 1.518 117.256 115.700 0.062 0.000 2.442 172 S HA -0.172 4.307 4.470 0.015 0.000 0.236 172 S C 1.776 176.421 174.600 0.076 0.000 1.007 172 S CA 1.447 59.685 58.200 0.064 0.000 0.965 172 S CB -0.214 63.015 63.200 0.048 0.000 0.773 172 S HN 0.396 nan 8.310 nan 0.000 0.504 173 S N 1.625 117.369 115.700 0.073 0.000 2.481 173 S HA 0.140 4.619 4.470 0.015 0.000 0.231 173 S C 1.729 176.409 174.600 0.133 0.000 0.996 173 S CA 0.450 58.698 58.200 0.081 0.000 0.942 173 S CB -0.797 62.437 63.200 0.057 0.000 0.768 173 S HN 0.523 nan 8.310 nan 0.000 0.520 174 L N 0.505 121.823 121.223 0.159 0.000 2.131 174 L HA 0.111 4.460 4.340 0.015 0.000 0.210 174 L C 2.447 179.611 176.870 0.490 0.000 1.092 174 L CA 1.245 56.221 54.840 0.226 0.000 0.759 174 L CB -0.308 41.802 42.059 0.084 0.000 0.903 174 L HN 0.376 nan 8.230 nan 0.000 0.435 175 I N -0.758 120.096 120.570 0.474 0.000 3.428 175 I HA -0.169 4.010 4.170 0.015 0.000 0.286 175 I C 2.419 178.751 176.117 0.359 0.000 1.287 175 I CA 0.572 62.190 61.300 0.529 0.000 1.396 175 I CB 0.124 38.258 38.000 0.222 0.000 1.062 175 I HN 0.309 nan 8.210 nan 0.000 0.471 176 S N 0.169 115.995 115.700 0.210 0.000 2.419 176 S HA -0.188 4.291 4.470 0.015 0.000 0.235 176 S C 1.854 176.435 174.600 -0.032 0.000 1.019 176 S CA 1.392 59.634 58.200 0.070 0.000 0.982 176 S CB -0.718 62.507 63.200 0.041 0.000 0.789 176 S HN 0.590 nan 8.310 nan 0.000 0.490 177 S N -0.191 115.406 115.700 -0.171 0.000 2.634 177 S HA 0.352 4.831 4.470 0.015 0.000 0.221 177 S C -0.227 173.979 174.600 -0.657 0.000 0.952 177 S CA -0.796 57.136 58.200 -0.445 0.000 0.930 177 S CB -0.710 62.145 63.200 -0.574 0.000 0.780 177 S HN 0.415 nan 8.310 nan 0.000 0.498 178 F N 2.176 122.133 119.950 0.011 0.000 2.449 178 F HA 0.441 4.977 4.527 0.015 0.000 0.329 178 F C -1.845 173.912 175.800 -0.073 0.000 1.245 178 F CA -2.441 55.538 58.000 -0.034 0.000 1.193 178 F CB 1.471 40.432 39.000 -0.065 0.000 1.425 178 F HN 0.012 nan 8.300 nan 0.000 0.544 179 P HA -0.144 nan 4.420 nan 0.000 0.218 179 P C 1.611 178.910 177.300 -0.002 0.000 1.149 179 P CA 1.384 64.487 63.100 0.005 0.000 0.817 179 P CB 0.612 32.303 31.700 -0.015 0.000 0.785 180 L N -1.194 120.034 121.223 0.008 0.000 2.109 180 L HA -0.065 4.284 4.340 0.015 0.000 0.207 180 L C 2.831 179.669 176.870 -0.054 0.000 1.086 180 L CA 0.899 55.727 54.840 -0.019 0.000 0.760 180 L CB -0.857 41.193 42.059 -0.015 0.000 0.910 180 L HN -0.106 nan 8.230 nan 0.000 0.437 181 L N -0.166 121.014 121.223 -0.071 0.000 2.083 181 L HA -0.220 4.129 4.340 0.015 0.000 0.209 181 L C 2.640 179.415 176.870 -0.158 0.000 1.083 181 L CA 1.407 56.138 54.840 -0.182 0.000 0.752 181 L CB -0.393 41.448 42.059 -0.363 0.000 0.899 181 L HN 0.242 nan 8.230 nan 0.000 0.433 182 K N -0.074 120.268 120.400 -0.096 0.000 2.057 182 K HA -0.136 4.193 4.320 0.015 0.000 0.207 182 K C 2.191 178.749 176.600 -0.071 0.000 1.049 182 K CA 1.386 57.625 56.287 -0.081 0.000 0.931 182 K CB -0.228 32.248 32.500 -0.040 0.000 0.714 182 K HN 0.276 nan 8.250 nan 0.000 0.440 183 A N 1.306 124.091 122.820 -0.059 0.000 1.929 183 A HA -0.110 4.219 4.320 0.015 0.000 0.216 183 A C 2.081 179.627 177.584 -0.064 0.000 1.176 183 A CA 0.880 52.886 52.037 -0.052 0.000 0.628 183 A CB -0.397 18.576 19.000 -0.046 0.000 0.816 183 A HN 0.218 nan 8.150 nan 0.000 0.444 184 L N 0.082 121.256 121.223 -0.081 0.000 1.994 184 L HA -0.131 4.218 4.340 0.015 0.000 0.208 184 L C 2.264 179.098 176.870 -0.059 0.000 1.071 184 L CA 2.599 57.387 54.840 -0.088 0.000 0.745 184 L CB -0.600 41.399 42.059 -0.099 0.000 0.892 184 L HN 0.410 nan 8.230 nan 0.000 0.431 185 K N -1.251 119.103 120.400 -0.076 0.000 2.059 185 K HA -0.229 4.100 4.320 0.015 0.000 0.212 185 K C 1.902 178.514 176.600 0.021 0.000 1.050 185 K CA 2.316 58.577 56.287 -0.045 0.000 0.927 185 K CB -0.328 32.086 32.500 -0.143 0.000 0.714 185 K HN 0.477 nan 8.250 nan 0.000 0.447 186 T N 0.642 115.192 114.554 -0.007 0.000 2.652 186 T HA -0.146 4.213 4.350 0.015 0.000 0.267 186 T C 1.889 176.607 174.700 0.030 0.000 1.039 186 T CA 1.502 63.613 62.100 0.019 0.000 1.153 186 T CB -0.200 68.666 68.868 -0.004 0.000 0.863 186 T HN 0.333 nan 8.240 nan 0.000 0.428 187 R N 0.325 120.825 120.500 -0.001 0.000 2.080 187 R HA -0.027 4.322 4.340 0.015 0.000 0.236 187 R C 2.467 178.790 176.300 0.038 0.000 1.137 187 R CA 1.223 57.319 56.100 -0.007 0.000 0.943 187 R CB -0.455 29.797 30.300 -0.079 0.000 0.846 187 R HN 0.312 nan 8.270 nan 0.000 0.431 188 I N 0.748 121.351 120.570 0.055 0.000 2.286 188 I HA -0.187 3.992 4.170 0.015 0.000 0.248 188 I C 1.957 178.163 176.117 0.148 0.000 1.115 188 I CA 1.422 62.794 61.300 0.119 0.000 1.392 188 I CB -1.002 37.077 38.000 0.131 0.000 1.065 188 I HN 0.064 nan 8.210 nan 0.000 0.418 189 S N 1.359 117.159 115.700 0.166 0.000 2.515 189 S HA -0.055 4.423 4.470 0.015 0.000 0.231 189 S C 1.409 176.076 174.600 0.112 0.000 0.987 189 S CA 0.653 58.965 58.200 0.187 0.000 0.936 189 S CB -0.204 63.153 63.200 0.260 0.000 0.766 189 S HN 0.488 nan 8.310 nan 0.000 0.528 190 N N 0.881 119.633 118.700 0.087 0.000 2.299 190 N HA 0.214 4.963 4.740 0.015 0.000 0.187 190 N C -0.044 175.499 175.510 0.055 0.000 1.099 190 N CA 0.056 53.142 53.050 0.060 0.000 0.867 190 N CB -0.093 38.422 38.487 0.046 0.000 0.974 190 N HN 0.357 nan 8.380 nan 0.000 0.477 191 L N 2.343 123.608 121.223 0.070 0.000 2.499 191 L HA 0.080 4.429 4.340 0.015 0.000 0.273 191 L C -0.858 176.036 176.870 0.041 0.000 1.195 191 L CA -1.149 53.729 54.840 0.064 0.000 0.882 191 L CB 0.435 42.544 42.059 0.083 0.000 1.133 191 L HN -0.100 nan 8.230 nan 0.000 0.483 192 P HA -0.195 nan 4.420 nan 0.000 0.216 192 P C 1.527 178.830 177.300 0.005 0.000 1.153 192 P CA 1.693 64.801 63.100 0.014 0.000 0.858 192 P CB -0.153 31.552 31.700 0.009 0.000 0.789 193 T N -2.607 111.947 114.554 -0.000 0.000 2.746 193 T HA -0.093 4.266 4.350 0.015 0.000 0.267 193 T C 1.912 176.606 174.700 -0.010 0.000 1.039 193 T CA 1.415 63.507 62.100 -0.015 0.000 1.142 193 T CB -1.486 67.361 68.868 -0.035 0.000 0.866 193 T HN -0.087 nan 8.240 nan 0.000 0.444 194 V N 1.800 121.715 119.914 0.001 0.000 2.453 194 V HA -0.047 4.082 4.120 0.015 0.000 0.247 194 V C 2.811 178.902 176.094 -0.006 0.000 1.048 194 V CA 1.758 64.055 62.300 -0.003 0.000 1.049 194 V CB -0.723 31.137 31.823 0.062 0.000 0.672 194 V HN 0.523 nan 8.190 nan 0.000 0.457 195 K N 0.674 121.079 120.400 0.008 0.000 2.063 195 K HA -0.264 4.065 4.320 0.015 0.000 0.208 195 K C 2.293 178.874 176.600 -0.031 0.000 1.048 195 K CA 1.936 58.221 56.287 -0.003 0.000 0.928 195 K CB -0.146 32.360 32.500 0.011 0.000 0.713 195 K HN 0.384 nan 8.250 nan 0.000 0.442 196 K N -0.303 120.085 120.400 -0.019 0.000 2.097 196 K HA -0.159 4.169 4.320 0.015 0.000 0.205 196 K C 1.963 178.534 176.600 -0.049 0.000 1.050 196 K CA 1.230 57.498 56.287 -0.031 0.000 0.938 196 K CB -0.200 32.289 32.500 -0.017 0.000 0.718 196 K HN 0.136 nan 8.250 nan 0.000 0.442 197 F N 1.127 120.949 119.950 -0.213 0.000 2.293 197 F HA -0.021 4.520 4.527 0.023 0.000 0.300 197 F C 1.365 176.957 175.800 -0.346 0.000 1.086 197 F CA 0.989 58.809 58.000 -0.300 0.000 1.375 197 F CB 0.168 38.912 39.000 -0.426 0.000 1.045 197 F HN -0.036 nan 8.300 nan 0.000 0.516 198 L N -0.473 120.544 121.223 -0.344 0.000 2.509 198 L HA 0.064 4.413 4.340 0.015 0.000 0.222 198 L C 0.917 177.629 176.870 -0.263 0.000 1.123 198 L CA 0.042 54.652 54.840 -0.384 0.000 0.856 198 L CB -0.387 41.525 42.059 -0.245 0.000 0.985 198 L HN 0.018 nan 8.230 nan 0.000 0.456 199 Q N 0.564 120.242 119.800 -0.202 0.000 2.394 199 Q HA 0.153 4.502 4.340 0.015 0.000 0.248 199 Q C -2.046 173.861 176.000 -0.155 0.000 0.992 199 Q CA -1.880 53.840 55.803 -0.138 0.000 0.888 199 Q CB 0.368 29.048 28.738 -0.097 0.000 1.257 199 Q HN -0.057 nan 8.270 nan 0.000 0.462 200 P HA -0.061 nan 4.420 nan 0.000 0.266 200 P C 0.306 177.543 177.300 -0.104 0.000 1.193 200 P CA 0.949 63.990 63.100 -0.099 0.000 0.770 200 P CB 0.343 32.005 31.700 -0.063 0.000 0.836 201 G N 1.001 109.739 108.800 -0.103 0.000 2.184 201 G HA2 -0.267 3.702 3.960 0.015 0.000 0.264 201 G HA3 -0.267 3.702 3.960 0.015 0.000 0.264 201 G C 0.500 175.335 174.900 -0.108 0.000 0.975 201 G CA 0.424 45.471 45.100 -0.089 0.000 0.642 201 G HN 0.868 nan 8.290 nan 0.000 0.536 202 S N 0.311 115.911 115.700 -0.167 0.000 2.606 202 S HA 0.521 4.999 4.470 0.015 0.000 0.257 202 S C -0.676 173.826 174.600 -0.164 0.000 1.327 202 S CA -0.113 57.968 58.200 -0.198 0.000 0.984 202 S CB 1.149 64.139 63.200 -0.351 0.000 0.941 202 S HN 0.078 nan 8.310 nan 0.000 0.576 203 P HA 0.122 nan 4.420 nan 0.000 0.242 203 P C 0.280 177.603 177.300 0.037 0.000 1.197 203 P CA 0.028 63.177 63.100 0.081 0.000 0.765 203 P CB -0.111 31.749 31.700 0.266 0.000 0.936 204 R N 1.578 121.809 120.500 -0.448 0.000 2.640 204 R HA 0.044 4.393 4.340 0.015 0.000 0.270 204 R C 0.152 176.382 176.300 -0.116 0.000 1.024 204 R CA 0.402 56.191 56.100 -0.517 0.000 1.085 204 R CB 0.305 29.940 30.300 -1.108 0.000 0.963 204 R HN -0.109 nan 8.270 nan 0.000 0.426 205 K N 5.249 125.684 120.400 0.059 0.000 2.118 205 K HA 0.425 4.754 4.320 0.015 0.000 0.254 205 K C -2.239 174.390 176.600 0.048 0.000 0.961 205 K CA -1.895 54.422 56.287 0.050 0.000 0.876 205 K CB 1.503 34.049 32.500 0.078 0.000 1.077 205 K HN 0.562 nan 8.250 nan 0.000 0.440 206 P HA 0.304 nan 4.420 nan 0.000 0.277 206 P C -2.582 174.729 177.300 0.019 0.000 1.271 206 P CA -1.637 61.474 63.100 0.019 0.000 0.795 206 P CB -0.444 31.251 31.700 -0.008 0.000 1.101 207 P HA 0.142 nan 4.420 nan 0.000 0.268 207 P C 0.084 177.380 177.300 -0.007 0.000 1.208 207 P CA 0.150 63.247 63.100 -0.004 0.000 0.777 207 P CB 0.184 31.896 31.700 0.019 0.000 0.875 208 M N 3.162 122.756 119.600 -0.010 0.000 2.184 208 M HA 0.111 4.600 4.480 0.015 0.000 0.351 208 M C -0.033 176.283 176.300 0.027 0.000 1.395 208 M CA -0.112 55.198 55.300 0.017 0.000 1.117 208 M CB 0.038 32.669 32.600 0.051 0.000 1.708 208 M HN 0.325 nan 8.290 nan 0.000 0.468 209 D N 3.704 124.119 120.400 0.026 0.000 2.529 209 D HA 0.186 4.835 4.640 0.015 0.000 0.273 209 D C 0.438 176.760 176.300 0.037 0.000 1.197 209 D CA -0.333 53.683 54.000 0.026 0.000 1.070 209 D CB 0.432 41.242 40.800 0.015 0.000 1.134 209 D HN 0.492 nan 8.370 nan 0.000 0.590 210 E N -0.004 120.213 120.200 0.029 0.000 2.058 210 E HA -0.172 4.187 4.350 0.015 0.000 0.194 210 E C 1.748 178.365 176.600 0.028 0.000 0.997 210 E CA 1.134 57.552 56.400 0.030 0.000 0.801 210 E CB -0.168 29.544 29.700 0.020 0.000 0.746 210 E HN 0.486 nan 8.360 nan 0.000 0.450 211 K N 0.355 120.767 120.400 0.020 0.000 2.032 211 K HA -0.123 4.206 4.320 0.015 0.000 0.209 211 K C 2.375 178.997 176.600 0.038 0.000 1.048 211 K CA 1.410 57.708 56.287 0.017 0.000 0.927 211 K CB -0.262 32.242 32.500 0.007 0.000 0.712 211 K HN -0.043 nan 8.250 nan 0.000 0.441 212 S N 0.998 116.730 115.700 0.053 0.000 2.382 212 S HA -0.125 4.354 4.470 0.015 0.000 0.228 212 S C 1.892 176.599 174.600 0.179 0.000 1.027 212 S CA 0.875 59.140 58.200 0.108 0.000 0.991 212 S CB -0.187 63.054 63.200 0.069 0.000 0.823 212 S HN 0.244 nan 8.310 nan 0.000 0.469 213 L N 2.109 123.412 121.223 0.133 0.000 2.046 213 L HA -0.002 4.347 4.340 0.015 0.000 0.208 213 L C 2.286 179.184 176.870 0.048 0.000 1.077 213 L CA 2.280 57.203 54.840 0.138 0.000 0.747 213 L CB -0.897 41.230 42.059 0.112 0.000 0.896 213 L HN 0.415 nan 8.230 nan 0.000 0.432 214 E N -0.658 119.549 120.200 0.012 0.000 2.106 214 E HA -0.287 4.072 4.350 0.015 0.000 0.192 214 E C 2.090 178.640 176.600 -0.082 0.000 0.984 214 E CA 1.215 57.584 56.400 -0.050 0.000 0.806 214 E CB -0.100 29.579 29.700 -0.034 0.000 0.750 214 E HN 0.688 nan 8.360 nan 0.000 0.458 215 E N 0.017 120.203 120.200 -0.023 0.000 2.085 215 E HA -0.237 4.122 4.350 0.015 0.000 0.194 215 E C 1.922 178.428 176.600 -0.157 0.000 0.994 215 E CA 1.040 57.415 56.400 -0.041 0.000 0.801 215 E CB -0.121 29.622 29.700 0.070 0.000 0.743 215 E HN 0.309 nan 8.360 nan 0.000 0.453 216 A N 1.334 124.100 122.820 -0.090 0.000 1.883 216 A HA -0.220 4.109 4.320 0.015 0.000 0.217 216 A C 2.179 179.541 177.584 -0.371 0.000 1.186 216 A CA 1.744 53.663 52.037 -0.197 0.000 0.624 216 A CB -0.559 18.541 19.000 0.166 0.000 0.822 216 A HN 0.203 nan 8.150 nan 0.000 0.444 217 R N -0.434 119.713 120.500 -0.590 0.000 2.120 217 R HA -0.097 4.251 4.340 0.015 0.000 0.234 217 R C 2.170 178.173 176.300 -0.494 0.000 1.123 217 R CA 1.618 57.169 56.100 -0.914 0.000 0.975 217 R CB -0.196 29.719 30.300 -0.641 0.000 0.866 217 R HN 0.540 nan 8.270 nan 0.000 0.446 218 K N 0.174 120.369 120.400 -0.342 0.000 2.076 218 K HA -0.004 4.325 4.320 0.015 0.000 0.204 218 K C 2.074 178.493 176.600 -0.302 0.000 1.051 218 K CA 0.960 57.093 56.287 -0.257 0.000 0.949 218 K CB 0.004 32.392 32.500 -0.187 0.000 0.726 218 K HN 0.120 nan 8.250 nan 0.000 0.443 219 I N 0.192 120.493 120.570 -0.448 0.000 2.179 219 I HA -0.237 3.942 4.170 0.015 0.000 0.242 219 I C 1.487 177.202 176.117 -0.669 0.000 1.088 219 I CA 1.478 62.368 61.300 -0.682 0.000 1.357 219 I CB -0.129 37.201 38.000 -1.116 0.000 1.051 219 I HN 0.011 nan 8.210 nan 0.000 0.409 220 F N 0.500 120.356 119.950 -0.157 0.000 2.727 220 F HA 0.273 4.808 4.527 0.014 0.000 0.302 220 F C 0.592 176.449 175.800 0.095 0.000 1.097 220 F CA -0.400 57.609 58.000 0.015 0.000 1.330 220 F CB -0.291 38.812 39.000 0.172 0.000 1.084 220 F HN -0.108 nan 8.300 nan 0.000 0.578 221 R N 0.680 121.212 120.500 0.054 0.000 3.146 221 R HA -0.220 4.129 4.340 0.015 0.000 0.250 221 R C -0.923 175.467 176.300 0.151 0.000 0.912 221 R CA 0.695 56.816 56.100 0.034 0.000 0.633 221 R CB -2.473 27.849 30.300 0.037 0.000 1.180 221 R HN 0.488 nan 8.270 nan 0.000 0.464 222 F N 0.000 119.969 119.950 0.031 0.000 2.286 222 F HA 0.000 4.536 4.527 0.014 0.000 0.279 222 F CA 0.000 58.017 58.000 0.027 0.000 1.383 222 F CB 0.000 39.022 39.000 0.036 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574