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 1xh5_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.635 174.600 0.058 0.000 1.055 14 S CA 0.000 58.222 58.200 0.036 0.000 1.107 14 S CB 0.000 63.212 63.200 0.021 0.000 0.593 15 V N 2.523 122.456 119.914 0.032 0.000 2.223 15 V HA -0.168 4.327 4.120 0.625 0.000 0.244 15 V C 2.492 178.655 176.094 0.114 0.000 1.045 15 V CA 2.463 64.796 62.300 0.056 0.000 1.000 15 V CB -0.760 31.063 31.823 0.001 0.000 0.635 15 V HN 0.425 nan 8.190 nan 0.000 0.445 16 K N -0.760 119.674 120.400 0.058 0.000 2.228 16 K HA -0.275 4.420 4.320 0.625 0.000 0.205 16 K C 2.070 178.700 176.600 0.051 0.000 1.045 16 K CA 1.890 58.204 56.287 0.044 0.000 0.931 16 K CB -0.469 32.042 32.500 0.017 0.000 0.727 16 K HN 0.834 nan 8.250 nan 0.000 0.458 17 E N -0.930 119.315 120.200 0.074 0.000 2.042 17 E HA -0.088 4.637 4.350 0.625 0.000 0.189 17 E C 1.927 178.578 176.600 0.085 0.000 0.974 17 E CA 0.854 57.294 56.400 0.066 0.000 0.806 17 E CB -0.325 29.416 29.700 0.069 0.000 0.769 17 E HN 0.395 nan 8.360 nan 0.000 0.451 18 F N 1.771 121.723 119.950 0.003 0.000 2.115 18 F HA -0.232 4.665 4.527 0.616 0.000 0.300 18 F C 1.816 177.647 175.800 0.051 0.000 1.092 18 F CA 1.641 59.652 58.000 0.018 0.000 1.245 18 F CB -0.147 38.837 39.000 -0.027 0.000 0.995 18 F HN 0.060 nan 8.300 nan 0.000 0.481 19 L N -0.383 120.846 121.223 0.009 0.000 2.156 19 L HA -0.124 4.591 4.340 0.625 0.000 0.208 19 L C 2.771 179.567 176.870 -0.124 0.000 1.095 19 L CA 0.955 55.748 54.840 -0.077 0.000 0.770 19 L CB -1.129 40.957 42.059 0.045 0.000 0.914 19 L HN 0.299 nan 8.230 nan 0.000 0.439 20 A N 0.207 122.984 122.820 -0.072 0.000 1.898 20 A HA -0.224 4.471 4.320 0.625 0.000 0.216 20 A C 2.287 179.829 177.584 -0.070 0.000 1.181 20 A CA 1.712 53.715 52.037 -0.058 0.000 0.620 20 A CB -0.309 18.676 19.000 -0.025 0.000 0.819 20 A HN 0.185 nan 8.150 nan 0.000 0.442 21 K N 0.510 120.854 120.400 -0.094 0.000 2.057 21 K HA 0.028 4.723 4.320 0.625 0.000 0.207 21 K C 1.924 178.457 176.600 -0.112 0.000 1.049 21 K CA 1.726 57.960 56.287 -0.089 0.000 0.931 21 K CB -0.659 31.787 32.500 -0.090 0.000 0.714 21 K HN 0.307 nan 8.250 nan 0.000 0.440 22 A N 0.582 123.267 122.820 -0.224 0.000 1.930 22 A HA -0.138 4.557 4.320 0.625 0.000 0.217 22 A C 2.132 179.695 177.584 -0.034 0.000 1.175 22 A CA 1.826 53.777 52.037 -0.143 0.000 0.627 22 A CB -0.498 18.372 19.000 -0.218 0.000 0.815 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 K N -0.146 120.205 120.400 -0.082 0.000 2.057 23 K HA -0.146 4.549 4.320 0.625 0.000 0.206 23 K C 1.952 178.596 176.600 0.073 0.000 1.050 23 K CA 1.500 57.772 56.287 -0.025 0.000 0.935 23 K CB -0.155 32.302 32.500 -0.071 0.000 0.715 23 K HN 0.575 nan 8.250 nan 0.000 0.439 24 E N 0.534 120.753 120.200 0.031 0.000 2.058 24 E HA -0.203 4.522 4.350 0.625 0.000 0.194 24 E C 1.672 178.310 176.600 0.063 0.000 0.997 24 E CA 1.518 57.943 56.400 0.042 0.000 0.801 24 E CB -0.093 29.618 29.700 0.018 0.000 0.746 24 E HN 0.391 nan 8.360 nan 0.000 0.450 25 D N 0.275 120.716 120.400 0.068 0.000 2.104 25 D HA -0.172 4.843 4.640 0.625 0.000 0.194 25 D C 1.693 178.069 176.300 0.126 0.000 0.994 25 D CA 0.803 54.854 54.000 0.085 0.000 0.830 25 D CB -0.477 40.378 40.800 0.092 0.000 0.959 25 D HN 0.126 nan 8.370 nan 0.000 0.452 26 F N 1.300 121.262 119.950 0.021 0.000 2.102 26 F HA -0.111 4.790 4.527 0.624 0.000 0.298 26 F C 2.100 177.954 175.800 0.089 0.000 1.105 26 F CA 1.165 59.189 58.000 0.040 0.000 1.239 26 F CB -0.342 38.629 39.000 -0.048 0.000 0.991 26 F HN -0.123 nan 8.300 nan 0.000 0.474 27 L N 0.334 121.578 121.223 0.035 0.000 2.131 27 L HA -0.208 4.507 4.340 0.625 0.000 0.210 27 L C 2.434 179.292 176.870 -0.020 0.000 1.092 27 L CA 1.328 56.157 54.840 -0.018 0.000 0.759 27 L CB -0.709 41.409 42.059 0.097 0.000 0.903 27 L HN 0.134 nan 8.230 nan 0.000 0.435 28 K N 0.480 120.871 120.400 -0.014 0.000 2.026 28 K HA -0.183 4.512 4.320 0.625 0.000 0.208 28 K C 2.109 178.676 176.600 -0.055 0.000 1.048 28 K CA 1.387 57.663 56.287 -0.018 0.000 0.929 28 K CB -0.128 32.370 32.500 -0.002 0.000 0.713 28 K HN 0.307 nan 8.250 nan 0.000 0.439 29 K N 0.194 120.546 120.400 -0.080 0.000 2.103 29 K HA -0.137 4.558 4.320 0.625 0.000 0.204 29 K C 1.916 178.421 176.600 -0.159 0.000 1.052 29 K CA 1.012 57.238 56.287 -0.103 0.000 0.945 29 K CB -0.159 32.298 32.500 -0.072 0.000 0.722 29 K HN 0.353 nan 8.250 nan 0.000 0.443 30 W N 2.609 123.622 121.300 -0.479 0.000 2.335 30 W HA -0.218 4.816 4.660 0.623 0.000 0.311 30 W C 1.073 177.441 176.519 -0.252 0.000 1.213 30 W CA 1.535 58.576 57.345 -0.506 0.000 1.274 30 W CB 0.167 29.102 29.460 -0.875 0.000 1.148 30 W HN 0.067 nan 8.180 nan 0.000 0.498 31 E N -0.346 119.749 120.200 -0.176 0.000 2.299 31 E HA -0.108 4.617 4.350 0.625 0.000 0.193 31 E C 0.162 176.654 176.600 -0.181 0.000 0.998 31 E CA 0.722 57.010 56.400 -0.187 0.000 0.851 31 E CB -0.475 29.206 29.700 -0.032 0.000 0.795 31 E HN 0.130 nan 8.360 nan 0.000 0.492 32 N N 0.967 119.574 118.700 -0.155 0.000 2.791 32 N HA 0.182 5.297 4.740 0.625 0.000 0.265 32 N C -2.879 172.555 175.510 -0.127 0.000 1.580 32 N CA -1.963 51.014 53.050 -0.122 0.000 0.809 32 N CB 0.821 39.264 38.487 -0.072 0.000 1.178 32 N HN -0.226 nan 8.380 nan 0.000 0.499 33 P HA 0.144 nan 4.420 nan 0.000 0.268 33 P C -0.548 176.689 177.300 -0.105 0.000 1.204 33 P CA -0.234 62.772 63.100 -0.158 0.000 0.768 33 P CB 0.597 32.171 31.700 -0.210 0.000 0.842 34 A N 3.763 126.533 122.820 -0.083 0.000 2.540 34 A HA 0.109 4.804 4.320 0.625 0.000 0.239 34 A C 0.132 177.681 177.584 -0.058 0.000 1.061 34 A CA 0.488 52.496 52.037 -0.049 0.000 0.758 34 A CB -0.334 18.646 19.000 -0.033 0.000 0.991 34 A HN 0.576 nan 8.150 nan 0.000 0.502 35 Q N 0.648 120.441 119.800 -0.011 0.000 2.389 35 Q HA 0.342 5.057 4.340 0.625 0.000 0.277 35 Q C -0.527 175.525 176.000 0.088 0.000 1.082 35 Q CA -0.875 54.940 55.803 0.020 0.000 0.810 35 Q CB 1.743 30.495 28.738 0.025 0.000 1.374 35 Q HN 0.936 nan 8.270 nan 0.000 0.422 36 N N 0.477 119.272 118.700 0.158 0.000 2.696 36 N HA -0.168 4.947 4.740 0.625 0.000 0.256 36 N C -0.142 175.467 175.510 0.166 0.000 1.031 36 N CA 1.244 54.414 53.050 0.200 0.000 0.730 36 N CB -0.792 37.784 38.487 0.148 0.000 0.894 36 N HN 0.725 nan 8.380 nan 0.000 0.544 37 T N -2.909 111.778 114.554 0.223 0.000 3.069 37 T HA 0.691 5.416 4.350 0.625 0.000 0.252 37 T C 0.638 175.432 174.700 0.157 0.000 1.053 37 T CA 0.398 62.627 62.100 0.215 0.000 0.964 37 T CB 0.518 69.555 68.868 0.282 0.000 1.005 37 T HN 0.651 nan 8.240 nan 0.000 0.532 38 A N 0.286 123.143 122.820 0.062 0.000 2.506 38 A HA 0.704 5.399 4.320 0.625 0.000 0.305 38 A C -1.712 175.481 177.584 -0.652 0.000 1.166 38 A CA -0.905 50.971 52.037 -0.268 0.000 0.638 38 A CB 0.984 19.779 19.000 -0.341 0.000 1.336 38 A HN 0.429 nan 8.150 nan 0.000 0.493 39 H N -0.160 118.321 119.070 -0.982 0.000 3.012 39 H HA 0.391 5.322 4.556 0.625 0.000 0.367 39 H C 0.123 174.925 175.328 -0.877 0.000 1.211 39 H CA -0.415 54.963 56.048 -1.116 0.000 1.139 39 H CB 1.842 31.306 29.762 -0.496 0.000 1.838 39 H HN 0.580 nan 8.280 nan 0.000 0.550 40 L N 1.719 122.353 121.223 -0.981 0.000 2.051 40 L HA -0.194 4.521 4.340 0.625 0.000 0.214 40 L C 1.061 177.963 176.870 0.054 0.000 1.076 40 L CA 2.086 56.764 54.840 -0.270 0.000 0.758 40 L CB -0.215 41.616 42.059 -0.381 0.000 0.890 40 L HN 0.684 nan 8.230 nan 0.000 0.433 41 D N -0.865 119.647 120.400 0.188 0.000 2.392 41 D HA -0.176 4.839 4.640 0.625 0.000 0.228 41 D C 1.602 177.880 176.300 -0.036 0.000 1.003 41 D CA 0.486 54.545 54.000 0.099 0.000 0.917 41 D CB -0.067 40.769 40.800 0.060 0.000 0.890 41 D HN 0.590 nan 8.370 nan 0.000 0.532 42 Q N -0.468 119.236 119.800 -0.159 0.000 2.444 42 Q HA 0.080 4.795 4.340 0.625 0.000 0.206 42 Q C -0.399 175.222 176.000 -0.632 0.000 0.948 42 Q CA 0.384 55.902 55.803 -0.475 0.000 0.946 42 Q CB 0.255 28.559 28.738 -0.723 0.000 1.027 42 Q HN 0.214 nan 8.270 nan 0.000 0.513 43 F N 0.218 120.191 119.950 0.039 0.000 2.547 43 F HA 0.244 5.146 4.527 0.626 0.000 0.316 43 F C -0.109 175.721 175.800 0.050 0.000 1.121 43 F CA -1.307 56.742 58.000 0.081 0.000 0.911 43 F CB 1.522 40.580 39.000 0.098 0.000 1.179 43 F HN -0.161 nan 8.300 nan 0.000 0.443 44 E N 3.970 124.290 120.200 0.201 0.000 2.200 44 E HA 0.393 5.118 4.350 0.625 0.000 0.283 44 E C -0.754 175.933 176.600 0.145 0.000 1.015 44 E CA -0.692 55.786 56.400 0.129 0.000 0.819 44 E CB 0.821 30.564 29.700 0.072 0.000 1.081 44 E HN 0.608 nan 8.360 nan 0.000 0.397 45 R N 4.338 124.907 120.500 0.115 0.000 2.265 45 R HA 0.306 5.021 4.340 0.625 0.000 0.314 45 R C 0.471 176.810 176.300 0.065 0.000 1.053 45 R CA -0.029 56.124 56.100 0.089 0.000 0.931 45 R CB 0.896 31.244 30.300 0.080 0.000 1.024 45 R HN 0.683 nan 8.270 nan 0.000 0.457 46 I N 0.947 121.545 120.570 0.047 0.000 3.345 46 I HA 0.151 4.696 4.170 0.625 0.000 0.258 46 I C 0.317 176.446 176.117 0.020 0.000 1.134 46 I CA 0.239 61.562 61.300 0.037 0.000 1.457 46 I CB 0.431 38.456 38.000 0.041 0.000 1.425 46 I HN 0.363 nan 8.210 nan 0.000 0.461 47 K N 0.112 120.507 120.400 -0.008 0.000 2.572 47 K HA 0.303 4.998 4.320 0.625 0.000 0.263 47 K C -1.220 175.361 176.600 -0.033 0.000 0.932 47 K CA -0.452 55.832 56.287 -0.005 0.000 0.838 47 K CB 2.051 34.547 32.500 -0.007 0.000 1.366 47 K HN -0.191 nan 8.250 nan 0.000 0.425 48 T N 4.203 118.761 114.554 0.006 0.000 2.779 48 T HA 0.214 4.939 4.350 0.625 0.000 0.296 48 T C 1.065 175.750 174.700 -0.024 0.000 0.938 48 T CA -0.104 61.978 62.100 -0.030 0.000 1.119 48 T CB 0.301 69.170 68.868 0.001 0.000 0.891 48 T HN 0.430 nan 8.240 nan 0.000 0.526 49 L N 2.378 123.509 121.223 -0.152 0.000 2.590 49 L HA 0.424 5.139 4.340 0.625 0.000 0.227 49 L C 1.275 178.041 176.870 -0.174 0.000 1.099 49 L CA -0.230 54.514 54.840 -0.159 0.000 0.872 49 L CB 0.095 41.918 42.059 -0.393 0.000 1.088 49 L HN 0.763 nan 8.230 nan 0.000 0.479 50 G N -0.425 108.063 108.800 -0.520 0.000 2.466 50 G HA2 0.465 4.800 3.960 0.625 0.000 0.291 50 G HA3 0.465 4.800 3.960 0.625 0.000 0.291 50 G C -1.238 173.260 174.900 -0.669 0.000 1.460 50 G CA 0.004 44.588 45.100 -0.860 0.000 0.791 50 G HN -0.107 nan 8.290 nan 0.000 0.505 51 T N -2.514 111.708 114.554 -0.552 0.000 2.883 51 T HA 0.938 5.662 4.350 0.625 0.000 0.296 51 T C 0.164 174.777 174.700 -0.146 0.000 1.117 51 T CA 0.045 61.989 62.100 -0.260 0.000 1.006 51 T CB 1.995 70.766 68.868 -0.163 0.000 1.191 51 T HN 2.093 nan 8.240 nan 0.000 0.508 52 G N -0.285 108.443 108.800 -0.120 0.000 2.749 52 G HA2 0.505 4.840 3.960 0.625 0.000 0.300 52 G HA3 0.505 4.840 3.960 0.625 0.000 0.300 52 G C 0.372 175.171 174.900 -0.169 0.000 1.352 52 G CA -0.227 44.786 45.100 -0.146 0.000 0.789 52 G HN 0.836 nan 8.290 nan 0.000 0.509 53 S N -0.435 115.089 115.700 -0.293 0.000 2.481 53 S HA 0.050 4.895 4.470 0.625 0.000 0.231 53 S C 1.311 175.861 174.600 -0.084 0.000 0.996 53 S CA 0.852 58.926 58.200 -0.211 0.000 0.942 53 S CB -0.198 62.875 63.200 -0.211 0.000 0.768 53 S HN 0.357 nan 8.310 nan 0.000 0.520 54 F N 1.541 121.469 119.950 -0.036 0.000 2.746 54 F HA 0.521 5.422 4.527 0.623 0.000 0.297 54 F C 1.563 177.302 175.800 -0.101 0.000 1.113 54 F CA -0.434 57.525 58.000 -0.069 0.000 1.367 54 F CB -0.393 38.555 39.000 -0.086 0.000 1.111 54 F HN 0.366 nan 8.300 nan 0.000 0.590 55 G N 0.323 109.157 108.800 0.057 0.000 2.566 55 G HA2 0.407 4.742 3.960 0.625 0.000 0.138 55 G HA3 0.407 4.742 3.960 0.625 0.000 0.138 55 G C -1.247 173.618 174.900 -0.059 0.000 1.133 55 G CA -0.656 44.433 45.100 -0.017 0.000 1.037 55 G HN 0.174 nan 8.290 nan 0.000 0.491 56 R N -1.345 119.109 120.500 -0.076 0.000 2.692 56 R HA 0.677 5.392 4.340 0.625 0.000 0.269 56 R C -1.994 174.251 176.300 -0.091 0.000 1.030 56 R CA -0.749 55.288 56.100 -0.107 0.000 0.882 56 R CB 1.534 31.772 30.300 -0.104 0.000 1.250 56 R HN 0.655 nan 8.270 nan 0.000 0.465 57 V N 2.734 122.581 119.914 -0.111 0.000 2.370 57 V HA 0.458 4.953 4.120 0.625 0.000 0.283 57 V C 0.036 176.073 176.094 -0.096 0.000 1.023 57 V CA -0.543 61.713 62.300 -0.073 0.000 0.857 57 V CB 1.439 33.238 31.823 -0.040 0.000 0.985 57 V HN 0.617 nan 8.190 nan 0.000 0.443 58 M N 4.865 124.425 119.600 -0.065 0.000 2.456 58 M HA 0.500 5.354 4.480 0.625 0.000 0.324 58 M C -0.556 175.689 176.300 -0.091 0.000 1.124 58 M CA -0.708 54.548 55.300 -0.073 0.000 0.959 58 M CB 2.333 34.916 32.600 -0.028 0.000 1.692 58 M HN 0.400 nan 8.290 nan 0.000 0.444 59 L N 4.145 125.268 121.223 -0.168 0.000 2.513 59 L HA 0.294 5.008 4.340 0.625 0.000 0.272 59 L C -0.555 176.283 176.870 -0.054 0.000 1.187 59 L CA -0.134 54.564 54.840 -0.236 0.000 0.895 59 L CB 0.392 42.241 42.059 -0.350 0.000 1.147 59 L HN 0.655 nan 8.230 nan 0.000 0.483 60 V N 2.380 122.315 119.914 0.036 0.000 3.102 60 V HA 0.607 5.102 4.120 0.625 0.000 0.312 60 V C -0.851 175.363 176.094 0.200 0.000 1.135 60 V CA -1.140 61.248 62.300 0.148 0.000 1.022 60 V CB 2.102 34.033 31.823 0.180 0.000 1.056 60 V HN 0.760 nan 8.190 nan 0.000 0.436 61 K N 1.139 121.647 120.400 0.181 0.000 2.413 61 K HA 0.453 5.148 4.320 0.625 0.000 0.257 61 K C -1.097 175.651 176.600 0.247 0.000 0.946 61 K CA -0.741 55.565 56.287 0.032 0.000 0.823 61 K CB 0.916 33.319 32.500 -0.160 0.000 1.109 61 K HN 1.050 nan 8.250 nan 0.000 0.427 62 H N 4.614 123.807 119.070 0.204 0.000 2.878 62 H HA 0.086 5.018 4.556 0.626 0.000 0.290 62 H C 0.767 176.048 175.328 -0.077 0.000 1.065 62 H CA 0.450 56.555 56.048 0.095 0.000 1.477 62 H CB 0.681 30.678 29.762 0.392 0.000 1.484 62 H HN 0.716 nan 8.280 nan 0.000 0.504 63 M N 2.827 122.269 119.600 -0.265 0.000 2.229 63 M HA -0.140 4.715 4.480 0.625 0.000 0.264 63 M C 2.079 178.180 176.300 -0.331 0.000 1.063 63 M CA 1.712 56.861 55.300 -0.251 0.000 1.114 63 M CB 0.238 32.717 32.600 -0.203 0.000 1.387 63 M HN 0.747 nan 8.290 nan 0.000 0.420 64 E N -1.659 118.192 120.200 -0.582 0.000 2.371 64 E HA -0.045 4.679 4.350 0.625 0.000 0.194 64 E C 1.562 177.981 176.600 -0.301 0.000 1.012 64 E CA 1.214 57.358 56.400 -0.427 0.000 0.860 64 E CB -1.136 28.302 29.700 -0.438 0.000 0.811 64 E HN 0.738 nan 8.360 nan 0.000 0.502 65 T N -5.167 109.203 114.554 -0.306 0.000 2.959 65 T HA 0.465 5.190 4.350 0.625 0.000 0.254 65 T C 1.963 176.645 174.700 -0.030 0.000 1.003 65 T CA 0.640 62.700 62.100 -0.067 0.000 0.950 65 T CB 0.369 69.307 68.868 0.117 0.000 1.090 65 T HN 1.151 nan 8.240 nan 0.000 0.503 66 G N 2.121 110.881 108.800 -0.067 0.000 2.168 66 G HA2 -0.271 4.064 3.960 0.625 0.000 0.263 66 G HA3 -0.271 4.064 3.960 0.625 0.000 0.263 66 G C -0.018 174.827 174.900 -0.092 0.000 0.977 66 G CA 0.060 45.116 45.100 -0.072 0.000 0.659 66 G HN 0.621 nan 8.290 nan 0.000 0.533 67 N N 0.921 119.613 118.700 -0.013 0.000 2.518 67 N HA 0.257 5.372 4.740 0.625 0.000 0.266 67 N C 0.153 175.496 175.510 -0.278 0.000 1.196 67 N CA 0.110 53.099 53.050 -0.101 0.000 0.947 67 N CB 0.256 38.698 38.487 -0.075 0.000 1.098 67 N HN 0.349 nan 8.380 nan 0.000 0.450 68 H N 1.745 120.697 119.070 -0.198 0.000 2.487 68 H HA 0.272 5.201 4.556 0.623 0.000 0.333 68 H C -0.497 174.593 175.328 -0.398 0.000 1.114 68 H CA 0.295 56.250 56.048 -0.154 0.000 1.310 68 H CB 0.710 30.455 29.762 -0.028 0.000 1.462 68 H HN 0.462 nan 8.280 nan 0.000 0.516 69 Y N -0.661 119.800 120.300 0.269 0.000 2.638 69 Y HA 0.462 5.382 4.550 0.618 0.000 0.339 69 Y C -0.145 175.818 175.900 0.107 0.000 1.084 69 Y CA -1.140 57.094 58.100 0.224 0.000 1.068 69 Y CB 1.406 39.986 38.460 0.199 0.000 1.294 69 Y HN 0.658 nan 8.280 nan 0.000 0.480 70 A N 2.480 125.493 122.820 0.322 0.000 2.260 70 A HA 0.657 5.351 4.320 0.625 0.000 0.314 70 A C -0.768 176.878 177.584 0.103 0.000 1.257 70 A CA -0.577 51.562 52.037 0.170 0.000 0.871 70 A CB 0.228 19.367 19.000 0.232 0.000 1.166 70 A HN 0.768 nan 8.150 nan 0.000 0.522 71 M N 3.766 123.381 119.600 0.024 0.000 2.114 71 M HA 0.371 5.226 4.480 0.625 0.000 0.332 71 M C -0.541 175.750 176.300 -0.016 0.000 1.014 71 M CA -0.432 54.850 55.300 -0.029 0.000 0.956 71 M CB 0.819 33.363 32.600 -0.094 0.000 1.551 71 M HN 0.668 nan 8.290 nan 0.000 0.427 72 K N 5.667 126.058 120.400 -0.014 0.000 2.276 72 K HA 0.484 5.179 4.320 0.625 0.000 0.285 72 K C -1.479 175.063 176.600 -0.096 0.000 1.062 72 K CA -0.227 56.042 56.287 -0.030 0.000 0.918 72 K CB 0.618 33.123 32.500 0.009 0.000 1.055 72 K HN 0.741 nan 8.250 nan 0.000 0.477 73 I N 6.193 126.681 120.570 -0.137 0.000 2.362 73 I HA 0.296 4.841 4.170 0.625 0.000 0.289 73 I C -0.750 175.198 176.117 -0.281 0.000 0.994 73 I CA -0.682 60.436 61.300 -0.303 0.000 1.158 73 I CB 1.302 39.190 38.000 -0.187 0.000 1.315 73 I HN 0.390 nan 8.210 nan 0.000 0.451 74 L N 5.158 126.132 121.223 -0.414 0.000 2.381 74 L HA 0.419 5.134 4.340 0.625 0.000 0.274 74 L C -0.492 176.129 176.870 -0.415 0.000 0.988 74 L CA -0.743 53.913 54.840 -0.306 0.000 0.824 74 L CB 1.941 43.826 42.059 -0.290 0.000 1.263 74 L HN 0.533 nan 8.230 nan 0.000 0.410 75 D N 3.359 123.599 120.400 -0.267 0.000 2.338 75 D HA 0.047 5.061 4.640 0.625 0.000 0.255 75 D C 0.860 176.950 176.300 -0.349 0.000 1.237 75 D CA 0.103 53.945 54.000 -0.263 0.000 0.883 75 D CB 1.213 41.942 40.800 -0.118 0.000 1.087 75 D HN 0.480 nan 8.370 nan 0.000 0.485 76 K N 2.536 122.676 120.400 -0.434 0.000 2.074 76 K HA -0.215 4.480 4.320 0.625 0.000 0.209 76 K C 1.894 178.394 176.600 -0.167 0.000 1.048 76 K CA 1.352 57.348 56.287 -0.485 0.000 0.926 76 K CB 0.150 32.367 32.500 -0.472 0.000 0.713 76 K HN 0.559 nan 8.250 nan 0.000 0.444 77 Q N 0.574 120.308 119.800 -0.110 0.000 2.124 77 Q HA -0.139 4.575 4.340 0.625 0.000 0.202 77 Q C 1.890 177.857 176.000 -0.055 0.000 0.977 77 Q CA 1.306 57.083 55.803 -0.043 0.000 0.850 77 Q CB 0.014 28.735 28.738 -0.029 0.000 0.901 77 Q HN 0.273 nan 8.270 nan 0.000 0.429 78 K N -0.007 120.341 120.400 -0.086 0.000 2.103 78 K HA -0.074 4.621 4.320 0.625 0.000 0.204 78 K C 2.099 178.563 176.600 -0.226 0.000 1.052 78 K CA 1.007 57.275 56.287 -0.032 0.000 0.945 78 K CB 0.014 32.579 32.500 0.109 0.000 0.722 78 K HN 0.003 nan 8.250 nan 0.000 0.443 79 V N 1.195 120.758 119.914 -0.584 0.000 2.287 79 V HA -0.241 4.254 4.120 0.625 0.000 0.248 79 V C 2.287 178.221 176.094 -0.266 0.000 1.053 79 V CA 1.575 63.360 62.300 -0.860 0.000 1.027 79 V CB -0.375 31.081 31.823 -0.613 0.000 0.646 79 V HN 0.075 nan 8.190 nan 0.000 0.447 80 V N -0.466 119.403 119.914 -0.075 0.000 2.295 80 V HA -0.286 4.209 4.120 0.625 0.000 0.246 80 V C 2.444 178.527 176.094 -0.019 0.000 1.049 80 V CA 2.050 64.336 62.300 -0.024 0.000 1.024 80 V CB -0.710 31.118 31.823 0.009 0.000 0.648 80 V HN 0.501 nan 8.190 nan 0.000 0.447 81 K N -0.530 119.867 120.400 -0.004 0.000 2.152 81 K HA -0.073 4.622 4.320 0.625 0.000 0.206 81 K C 1.732 178.372 176.600 0.068 0.000 1.048 81 K CA 1.124 57.430 56.287 0.032 0.000 0.933 81 K CB -0.107 32.421 32.500 0.046 0.000 0.721 81 K HN 0.369 nan 8.250 nan 0.000 0.447 82 L N 0.557 121.844 121.223 0.106 0.000 2.628 82 L HA 0.072 4.787 4.340 0.625 0.000 0.229 82 L C -0.347 176.610 176.870 0.145 0.000 1.137 82 L CA 0.195 55.143 54.840 0.181 0.000 0.909 82 L CB 0.067 42.361 42.059 0.391 0.000 1.137 82 L HN 0.166 nan 8.230 nan 0.000 0.470 83 K N 0.414 120.851 120.400 0.061 0.000 3.150 83 K HA -0.200 4.495 4.320 0.625 0.000 0.267 83 K C 0.182 176.794 176.600 0.021 0.000 1.028 83 K CA 0.174 56.473 56.287 0.020 0.000 0.753 83 K CB -1.101 31.412 32.500 0.022 0.000 1.288 83 K HN 0.271 nan 8.250 nan 0.000 0.473 84 Q N -0.388 119.429 119.800 0.027 0.000 2.141 84 Q HA 0.259 4.974 4.340 0.625 0.000 0.248 84 Q C 1.331 177.341 176.000 0.018 0.000 0.834 84 Q CA -0.040 55.803 55.803 0.066 0.000 1.096 84 Q CB 0.341 29.230 28.738 0.251 0.000 1.189 84 Q HN 0.474 nan 8.270 nan 0.000 0.471 85 I N 0.262 120.805 120.570 -0.046 0.000 2.142 85 I HA -0.304 4.241 4.170 0.625 0.000 0.240 85 I C 2.311 178.419 176.117 -0.015 0.000 1.078 85 I CA 1.435 62.693 61.300 -0.070 0.000 1.343 85 I CB 0.066 37.891 38.000 -0.292 0.000 1.046 85 I HN 0.186 nan 8.210 nan 0.000 0.405 86 E N 0.563 120.722 120.200 -0.069 0.000 2.077 86 E HA -0.241 4.484 4.350 0.625 0.000 0.193 86 E C 2.072 178.739 176.600 0.113 0.000 0.989 86 E CA 1.714 58.104 56.400 -0.017 0.000 0.800 86 E CB -0.205 29.452 29.700 -0.072 0.000 0.746 86 E HN 0.546 nan 8.360 nan 0.000 0.452 87 H N -1.462 117.657 119.070 0.082 0.000 2.387 87 H HA -0.067 4.866 4.556 0.627 0.000 0.299 87 H C 1.868 177.241 175.328 0.074 0.000 1.090 87 H CA 1.386 57.474 56.048 0.067 0.000 1.332 87 H CB 0.143 29.913 29.762 0.013 0.000 1.386 87 H HN 0.162 nan 8.280 nan 0.000 0.516 88 T N 0.912 115.600 114.554 0.223 0.000 2.821 88 T HA -0.094 4.631 4.350 0.625 0.000 0.267 88 T C 2.137 177.005 174.700 0.280 0.000 1.046 88 T CA 0.760 62.994 62.100 0.223 0.000 1.139 88 T CB -0.152 68.839 68.868 0.205 0.000 0.871 88 T HN 0.219 nan 8.240 nan 0.000 0.454 89 L N 1.077 122.459 121.223 0.265 0.000 2.093 89 L HA -0.100 4.615 4.340 0.625 0.000 0.208 89 L C 2.568 179.537 176.870 0.165 0.000 1.085 89 L CA 0.864 55.840 54.840 0.226 0.000 0.755 89 L CB -0.663 41.484 42.059 0.148 0.000 0.904 89 L HN 0.196 nan 8.230 nan 0.000 0.435 90 N N 0.247 119.068 118.700 0.200 0.000 2.069 90 N HA -0.246 4.869 4.740 0.625 0.000 0.191 90 N C 1.725 177.379 175.510 0.239 0.000 1.031 90 N CA 1.553 54.749 53.050 0.245 0.000 0.852 90 N CB -0.242 38.409 38.487 0.273 0.000 1.018 90 N HN 0.423 nan 8.380 nan 0.000 0.423 91 E N 0.999 121.329 120.200 0.216 0.000 2.023 91 E HA -0.224 4.501 4.350 0.625 0.000 0.196 91 E C 1.912 178.602 176.600 0.151 0.000 1.003 91 E CA 1.261 57.794 56.400 0.222 0.000 0.809 91 E CB -0.010 29.817 29.700 0.211 0.000 0.755 91 E HN 0.115 nan 8.360 nan 0.000 0.449 92 K N 0.956 121.415 120.400 0.098 0.000 2.057 92 K HA -0.194 4.501 4.320 0.625 0.000 0.206 92 K C 2.348 178.897 176.600 -0.086 0.000 1.050 92 K CA 1.394 57.638 56.287 -0.072 0.000 0.935 92 K CB -0.275 32.010 32.500 -0.359 0.000 0.715 92 K HN 0.081 nan 8.250 nan 0.000 0.439 93 R N 0.454 120.935 120.500 -0.032 0.000 2.096 93 R HA -0.046 4.669 4.340 0.625 0.000 0.235 93 R C 2.429 178.824 176.300 0.157 0.000 1.127 93 R CA 1.289 57.363 56.100 -0.043 0.000 0.968 93 R CB -0.172 30.039 30.300 -0.148 0.000 0.861 93 R HN 0.207 nan 8.270 nan 0.000 0.440 94 I N 0.425 121.171 120.570 0.294 0.000 2.202 94 I HA -0.278 4.267 4.170 0.625 0.000 0.242 94 I C 2.338 178.539 176.117 0.140 0.000 1.091 94 I CA 0.985 62.498 61.300 0.355 0.000 1.368 94 I CB -0.180 38.012 38.000 0.320 0.000 1.058 94 I HN 0.241 nan 8.210 nan 0.000 0.410 95 L N 0.671 121.885 121.223 -0.014 0.000 2.083 95 L HA -0.239 4.476 4.340 0.625 0.000 0.209 95 L C 2.695 179.537 176.870 -0.047 0.000 1.083 95 L CA 1.502 56.257 54.840 -0.141 0.000 0.752 95 L CB -0.346 41.627 42.059 -0.143 0.000 0.899 95 L HN 0.412 nan 8.230 nan 0.000 0.433 96 Q N -0.622 119.158 119.800 -0.032 0.000 2.364 96 Q HA -0.099 4.616 4.340 0.625 0.000 0.207 96 Q C 1.617 177.623 176.000 0.010 0.000 0.970 96 Q CA 1.578 57.358 55.803 -0.038 0.000 0.888 96 Q CB -0.334 28.353 28.738 -0.085 0.000 0.951 96 Q HN 0.360 nan 8.270 nan 0.000 0.469 97 A N 0.627 123.495 122.820 0.079 0.000 2.115 97 A HA 0.345 5.040 4.320 0.625 0.000 0.211 97 A C 0.952 178.720 177.584 0.306 0.000 1.169 97 A CA 0.303 52.406 52.037 0.109 0.000 0.787 97 A CB 0.029 19.025 19.000 -0.006 0.000 0.858 97 A HN 0.329 nan 8.150 nan 0.000 0.474 98 V N -1.674 118.434 119.914 0.324 0.000 3.134 98 V HA 0.701 5.196 4.120 0.625 0.000 0.313 98 V C -0.481 175.768 176.094 0.258 0.000 1.069 98 V CA -0.669 61.870 62.300 0.399 0.000 1.048 98 V CB 1.332 33.358 31.823 0.340 0.000 1.119 98 V HN 0.358 nan 8.190 nan 0.000 0.461 99 N N 0.816 119.682 118.700 0.277 0.000 2.976 99 N HA 0.465 5.580 4.740 0.625 0.000 0.249 99 N C -1.846 173.666 175.510 0.003 0.000 1.258 99 N CA -0.283 52.842 53.050 0.124 0.000 0.864 99 N CB 1.134 39.708 38.487 0.144 0.000 1.551 99 N HN 0.843 nan 8.380 nan 0.000 0.607 100 F N 3.803 123.572 119.950 -0.302 0.000 2.665 100 F HA 0.530 5.421 4.527 0.607 0.000 0.308 100 F C -1.882 173.685 175.800 -0.388 0.000 1.112 100 F CA -1.675 56.051 58.000 -0.456 0.000 0.972 100 F CB 2.026 40.563 39.000 -0.771 0.000 1.295 100 F HN 0.226 nan 8.300 nan 0.000 0.440 101 P HA -0.093 nan 4.420 nan 0.000 0.219 101 P C 0.439 177.303 177.300 -0.728 0.000 1.146 101 P CA 1.555 63.993 63.100 -1.103 0.000 0.808 101 P CB 0.011 30.591 31.700 -1.866 0.000 0.779 102 F N -1.804 118.087 119.950 -0.099 0.000 2.647 102 F HA 0.290 4.857 4.527 0.067 0.000 0.300 102 F C 0.620 176.514 175.800 0.156 0.000 1.106 102 F CA -0.684 57.359 58.000 0.071 0.000 1.313 102 F CB -0.654 38.419 39.000 0.121 0.000 1.007 102 F HN -0.227 nan 8.300 nan 0.000 0.536 103 L N 0.632 122.001 121.223 0.244 0.000 2.305 103 L HA 0.425 5.140 4.340 0.625 0.000 0.284 103 L C 0.121 177.101 176.870 0.183 0.000 1.013 103 L CA -1.000 53.997 54.840 0.261 0.000 0.819 103 L CB 2.003 44.197 42.059 0.226 0.000 1.227 103 L HN -0.227 nan 8.230 nan 0.000 0.417 104 V N 4.418 124.475 119.914 0.238 0.000 2.720 104 V HA -0.074 4.421 4.120 0.625 0.000 0.307 104 V C 0.440 176.602 176.094 0.114 0.000 1.071 104 V CA 0.329 62.742 62.300 0.188 0.000 1.199 104 V CB 0.934 32.902 31.823 0.241 0.000 0.900 104 V HN 0.750 nan 8.190 nan 0.000 0.494 105 K N 5.998 126.451 120.400 0.089 0.000 2.248 105 K HA 0.362 5.057 4.320 0.625 0.000 0.281 105 K C -0.714 175.899 176.600 0.020 0.000 1.054 105 K CA -0.805 55.507 56.287 0.041 0.000 0.903 105 K CB 1.123 33.641 32.500 0.030 0.000 1.077 105 K HN 0.634 nan 8.250 nan 0.000 0.474 106 L N 4.686 125.895 121.223 -0.024 0.000 2.360 106 L HA 0.104 4.819 4.340 0.625 0.000 0.276 106 L C 0.828 177.597 176.870 -0.169 0.000 1.121 106 L CA 0.669 55.468 54.840 -0.067 0.000 0.845 106 L CB 0.905 42.925 42.059 -0.065 0.000 1.143 106 L HN 0.766 nan 8.230 nan 0.000 0.452 107 E N 4.109 124.123 120.200 -0.311 0.000 2.162 107 E HA 0.179 4.904 4.350 0.625 0.000 0.193 107 E C -0.616 175.389 176.600 -0.992 0.000 0.953 107 E CA 0.780 56.736 56.400 -0.740 0.000 0.849 107 E CB 0.355 29.394 29.700 -1.102 0.000 0.810 107 E HN 0.506 nan 8.360 nan 0.000 0.470 108 F N -0.531 119.357 119.950 -0.104 0.000 2.645 108 F HA 0.373 5.280 4.527 0.632 0.000 0.310 108 F C -0.155 175.659 175.800 0.023 0.000 1.102 108 F CA -1.128 56.871 58.000 -0.001 0.000 0.952 108 F CB 1.771 40.818 39.000 0.079 0.000 1.326 108 F HN -0.277 nan 8.300 nan 0.000 0.456 109 S N 1.181 117.067 115.700 0.311 0.000 2.556 109 S HA 0.944 5.789 4.470 0.625 0.000 0.271 109 S C -1.404 173.437 174.600 0.401 0.000 1.135 109 S CA -0.686 57.626 58.200 0.187 0.000 0.858 109 S CB 2.384 65.548 63.200 -0.060 0.000 1.114 109 S HN 1.078 nan 8.310 nan 0.000 0.468 110 F N -1.264 118.882 119.950 0.327 0.000 2.858 110 F HA 0.820 5.722 4.527 0.625 0.000 0.319 110 F C -1.582 174.461 175.800 0.406 0.000 1.166 110 F CA -1.102 57.079 58.000 0.302 0.000 0.899 110 F CB 0.863 39.945 39.000 0.137 0.000 1.332 110 F HN 0.916 nan 8.300 nan 0.000 0.461 111 K N -0.204 120.482 120.400 0.477 0.000 2.509 111 K HA 0.785 5.480 4.320 0.625 0.000 0.266 111 K C -2.141 174.635 176.600 0.294 0.000 0.987 111 K CA -0.744 55.697 56.287 0.257 0.000 0.868 111 K CB 2.978 35.482 32.500 0.007 0.000 1.421 111 K HN 0.783 nan 8.250 nan 0.000 0.444 112 D N -0.745 119.789 120.400 0.223 0.000 2.846 112 D HA 0.153 5.168 4.640 0.625 0.000 0.273 112 D C 0.225 176.563 176.300 0.063 0.000 1.145 112 D CA -0.716 53.373 54.000 0.148 0.000 1.091 112 D CB 0.091 40.982 40.800 0.151 0.000 1.364 112 D HN 0.638 nan 8.370 nan 0.000 0.613 113 N N -0.979 117.754 118.700 0.054 0.000 2.205 113 N HA -0.120 4.995 4.740 0.625 0.000 0.186 113 N C 1.102 176.603 175.510 -0.014 0.000 1.015 113 N CA 1.293 54.358 53.050 0.025 0.000 0.862 113 N CB 0.013 38.518 38.487 0.030 0.000 0.986 113 N HN 0.196 nan 8.380 nan 0.000 0.429 114 S N -0.573 115.112 115.700 -0.026 0.000 2.566 114 S HA 0.170 5.014 4.470 0.625 0.000 0.234 114 S C 0.184 174.664 174.600 -0.200 0.000 1.075 114 S CA -0.048 58.103 58.200 -0.082 0.000 0.926 114 S CB 0.362 63.534 63.200 -0.046 0.000 0.811 114 S HN 0.256 nan 8.310 nan 0.000 0.518 115 N N 0.620 119.173 118.700 -0.245 0.000 2.380 115 N HA 0.522 5.637 4.740 0.625 0.000 0.290 115 N C -1.345 173.739 175.510 -0.710 0.000 1.236 115 N CA -0.456 52.270 53.050 -0.540 0.000 0.780 115 N CB 1.318 39.366 38.487 -0.733 0.000 1.438 115 N HN 0.075 nan 8.380 nan 0.000 0.491 116 L N 1.063 121.708 121.223 -0.962 0.000 2.325 116 L HA 0.526 5.241 4.340 0.625 0.000 0.278 116 L C -1.090 175.189 176.870 -0.985 0.000 1.023 116 L CA -0.748 53.466 54.840 -1.043 0.000 0.811 116 L CB 0.644 41.898 42.059 -1.342 0.000 1.249 116 L HN 0.421 nan 8.230 nan 0.000 0.431 117 Y N 2.062 122.078 120.300 -0.474 0.000 2.442 117 Y HA 0.615 5.539 4.550 0.623 0.000 0.344 117 Y C -0.274 175.449 175.900 -0.294 0.000 0.976 117 Y CA -0.702 57.076 58.100 -0.537 0.000 1.040 117 Y CB 2.140 39.858 38.460 -1.237 0.000 1.228 117 Y HN 0.410 nan 8.280 nan 0.000 0.451 118 M N 3.696 123.268 119.600 -0.048 0.000 2.197 118 M HA 0.521 5.376 4.480 0.625 0.000 0.301 118 M C -1.522 174.753 176.300 -0.041 0.000 0.987 118 M CA -0.774 54.522 55.300 -0.007 0.000 0.921 118 M CB 1.972 34.609 32.600 0.062 0.000 1.569 118 M HN 0.332 nan 8.290 nan 0.000 0.431 119 V N 5.409 125.295 119.914 -0.047 0.000 2.328 119 V HA 0.537 5.032 4.120 0.625 0.000 0.278 119 V C 0.088 176.148 176.094 -0.055 0.000 1.021 119 V CA -0.504 61.750 62.300 -0.077 0.000 0.838 119 V CB 1.097 32.838 31.823 -0.137 0.000 0.999 119 V HN 0.933 nan 8.190 nan 0.000 0.447 120 M N 1.967 121.599 119.600 0.054 0.000 2.819 120 M HA 0.715 5.570 4.480 0.625 0.000 0.300 120 M C -0.092 176.391 176.300 0.305 0.000 1.237 120 M CA -0.828 54.540 55.300 0.114 0.000 0.813 120 M CB 1.710 34.387 32.600 0.129 0.000 1.755 120 M HN 0.513 nan 8.290 nan 0.000 0.484 121 E N 1.157 121.531 120.200 0.290 0.000 2.452 121 E HA -0.053 4.672 4.350 0.625 0.000 0.261 121 E C -1.693 175.114 176.600 0.345 0.000 0.987 121 E CA -0.150 56.457 56.400 0.345 0.000 0.926 121 E CB 0.507 30.336 29.700 0.214 0.000 0.934 121 E HN 0.537 nan 8.360 nan 0.000 0.452 122 Y N 4.788 125.205 120.300 0.195 0.000 2.393 122 Y HA 0.269 5.202 4.550 0.638 0.000 0.338 122 Y C -0.949 175.051 175.900 0.167 0.000 1.029 122 Y CA -0.775 57.420 58.100 0.158 0.000 1.239 122 Y CB 0.725 39.257 38.460 0.120 0.000 1.170 122 Y HN 0.230 nan 8.280 nan 0.000 0.515 123 V N 10.392 130.227 119.914 -0.132 0.000 2.275 123 V HA 0.233 4.728 4.120 0.625 0.000 0.272 123 V C -1.737 174.203 176.094 -0.256 0.000 1.028 123 V CA -1.222 61.004 62.300 -0.123 0.000 0.810 123 V CB 1.123 33.005 31.823 0.099 0.000 1.043 123 V HN 0.744 nan 8.190 nan 0.000 0.453 124 P HA 0.036 nan 4.420 nan 0.000 0.236 124 P C 1.406 178.718 177.300 0.020 0.000 1.177 124 P CA 0.652 63.517 63.100 -0.392 0.000 0.773 124 P CB 0.504 31.990 31.700 -0.358 0.000 0.878 125 G N -0.140 108.658 108.800 -0.003 0.000 2.679 125 G HA2 0.271 4.606 3.960 0.625 0.000 0.212 125 G HA3 0.271 4.606 3.960 0.625 0.000 0.212 125 G C 0.844 175.773 174.900 0.048 0.000 1.137 125 G CA 0.459 45.586 45.100 0.045 0.000 0.787 125 G HN 0.618 nan 8.290 nan 0.000 0.534 126 G N -0.358 108.272 108.800 -0.282 0.000 2.795 126 G HA2 -0.165 4.170 3.960 0.625 0.000 0.664 126 G HA3 -0.165 4.170 3.960 0.625 0.000 0.664 126 G C -0.424 174.358 174.900 -0.198 0.000 1.381 126 G CA -0.475 44.186 45.100 -0.732 0.000 0.853 126 G HN 0.454 nan 8.290 nan 0.000 0.545 127 E N 0.069 120.159 120.200 -0.184 0.000 2.384 127 E HA 0.259 4.984 4.350 0.625 0.000 0.266 127 E C 1.776 178.417 176.600 0.068 0.000 1.012 127 E CA 0.055 56.476 56.400 0.034 0.000 0.901 127 E CB 0.859 30.634 29.700 0.125 0.000 0.967 127 E HN 0.553 nan 8.360 nan 0.000 0.435 128 M N 3.763 123.439 119.600 0.128 0.000 2.116 128 M HA -0.267 4.588 4.480 0.625 0.000 0.255 128 M C 1.776 178.158 176.300 0.138 0.000 1.075 128 M CA 1.779 57.172 55.300 0.156 0.000 1.087 128 M CB -0.167 32.450 32.600 0.030 0.000 1.340 128 M HN 0.747 nan 8.290 nan 0.000 0.402 129 F N 0.615 120.557 119.950 -0.013 0.000 2.065 129 F HA -0.282 4.616 4.527 0.618 0.000 0.298 129 F C 2.185 177.939 175.800 -0.078 0.000 1.112 129 F CA 2.401 60.378 58.000 -0.037 0.000 1.212 129 F CB -0.693 38.294 39.000 -0.021 0.000 0.975 129 F HN 0.169 nan 8.300 nan 0.000 0.476 130 S N -0.266 115.346 115.700 -0.147 0.000 2.356 130 S HA -0.226 4.619 4.470 0.625 0.000 0.223 130 S C 1.817 176.189 174.600 -0.380 0.000 1.032 130 S CA 1.405 59.407 58.200 -0.330 0.000 1.005 130 S CB -0.736 62.286 63.200 -0.296 0.000 0.867 130 S HN 0.563 nan 8.310 nan 0.000 0.449 131 H N 0.458 119.494 119.070 -0.056 0.000 2.389 131 H HA 0.071 4.998 4.556 0.619 0.000 0.299 131 H C 2.213 177.509 175.328 -0.053 0.000 1.081 131 H CA 1.019 57.044 56.048 -0.038 0.000 1.345 131 H CB -0.643 29.082 29.762 -0.061 0.000 1.393 131 H HN 0.243 nan 8.280 nan 0.000 0.520 132 L N 1.249 122.444 121.223 -0.046 0.000 2.027 132 L HA -0.098 4.617 4.340 0.625 0.000 0.206 132 L C 2.399 179.046 176.870 -0.372 0.000 1.074 132 L CA 1.424 56.021 54.840 -0.405 0.000 0.745 132 L CB -0.291 41.426 42.059 -0.570 0.000 0.898 132 L HN -0.066 nan 8.230 nan 0.000 0.433 133 R N -0.241 120.000 120.500 -0.431 0.000 2.073 133 R HA -0.151 4.564 4.340 0.625 0.000 0.234 133 R C 2.399 178.562 176.300 -0.227 0.000 1.134 133 R CA 1.674 57.542 56.100 -0.386 0.000 0.952 133 R CB -0.787 29.161 30.300 -0.588 0.000 0.850 133 R HN 0.450 nan 8.270 nan 0.000 0.433 134 R N 0.764 121.154 120.500 -0.184 0.000 2.070 134 R HA -0.050 4.665 4.340 0.625 0.000 0.233 134 R C 2.317 178.584 176.300 -0.055 0.000 1.137 134 R CA 1.469 57.516 56.100 -0.089 0.000 0.945 134 R CB -0.288 29.988 30.300 -0.039 0.000 0.845 134 R HN 0.137 nan 8.270 nan 0.000 0.430 135 I N -0.429 120.116 120.570 -0.040 0.000 2.493 135 I HA -0.060 4.485 4.170 0.625 0.000 0.254 135 I C 1.803 177.888 176.117 -0.054 0.000 1.160 135 I CA 1.180 62.469 61.300 -0.019 0.000 1.445 135 I CB -0.054 37.964 38.000 0.030 0.000 1.086 135 I HN 0.705 nan 8.210 nan 0.000 0.433 136 G N 1.423 110.156 108.800 -0.111 0.000 3.211 136 G HA2 -0.244 4.091 3.960 0.625 0.000 0.206 136 G HA3 -0.244 4.091 3.960 0.625 0.000 0.206 136 G C 0.469 175.266 174.900 -0.171 0.000 1.418 136 G CA 0.081 45.113 45.100 -0.113 0.000 0.958 136 G HN 0.491 nan 8.290 nan 0.000 0.567 137 R N -0.970 119.427 120.500 -0.172 0.000 2.716 137 R HA 0.721 5.436 4.340 0.625 0.000 0.271 137 R C -1.383 174.850 176.300 -0.111 0.000 1.028 137 R CA -1.038 54.916 56.100 -0.244 0.000 0.883 137 R CB 0.567 30.790 30.300 -0.129 0.000 1.250 137 R HN 0.247 nan 8.270 nan 0.000 0.465 138 F N 0.984 120.825 119.950 -0.181 0.000 2.425 138 F HA 0.432 5.332 4.527 0.622 0.000 0.331 138 F C 1.029 176.758 175.800 -0.118 0.000 1.085 138 F CA -1.344 56.498 58.000 -0.263 0.000 1.028 138 F CB 1.775 40.538 39.000 -0.395 0.000 1.177 138 F HN 0.754 nan 8.300 nan 0.000 0.487 139 S N 0.913 116.682 115.700 0.115 0.000 2.587 139 S HA 0.068 4.913 4.470 0.625 0.000 0.260 139 S C 0.975 175.637 174.600 0.104 0.000 1.353 139 S CA -0.417 57.825 58.200 0.070 0.000 0.995 139 S CB 0.577 63.798 63.200 0.036 0.000 0.912 139 S HN 0.682 nan 8.310 nan 0.000 0.568 140 E N 1.254 121.500 120.200 0.077 0.000 2.051 140 E HA -0.097 4.628 4.350 0.625 0.000 0.192 140 E C -0.732 175.874 176.600 0.010 0.000 0.991 140 E CA 1.375 57.856 56.400 0.135 0.000 0.799 140 E CB -1.394 28.410 29.700 0.173 0.000 0.748 140 E HN 0.594 nan 8.360 nan 0.000 0.449 141 P HA -0.180 nan 4.420 nan 0.000 0.216 141 P C 1.076 178.289 177.300 -0.145 0.000 1.150 141 P CA 1.370 64.356 63.100 -0.190 0.000 0.837 141 P CB -0.065 31.523 31.700 -0.187 0.000 0.786 142 H N -0.492 118.460 119.070 -0.197 0.000 2.293 142 H HA -0.081 4.847 4.556 0.621 0.000 0.300 142 H C 1.929 177.120 175.328 -0.229 0.000 1.082 142 H CA 1.559 57.420 56.048 -0.311 0.000 1.308 142 H CB -0.294 29.285 29.762 -0.305 0.000 1.375 142 H HN -0.013 nan 8.280 nan 0.000 0.495 143 A N 0.951 123.933 122.820 0.270 0.000 1.933 143 A HA -0.190 4.505 4.320 0.625 0.000 0.218 143 A C 2.360 180.160 177.584 0.360 0.000 1.175 143 A CA 1.566 53.847 52.037 0.406 0.000 0.628 143 A CB -0.653 18.573 19.000 0.378 0.000 0.814 143 A HN 0.511 nan 8.150 nan 0.000 0.444 144 R N -1.555 119.037 120.500 0.153 0.000 2.081 144 R HA -0.169 4.546 4.340 0.625 0.000 0.235 144 R C 1.976 178.275 176.300 -0.002 0.000 1.131 144 R CA 1.871 57.871 56.100 -0.168 0.000 0.960 144 R CB -0.503 29.234 30.300 -0.939 0.000 0.856 144 R HN 0.482 nan 8.270 nan 0.000 0.436 145 F N 0.711 120.511 119.950 -0.251 0.000 2.095 145 F HA -0.262 4.660 4.527 0.659 0.000 0.298 145 F C 1.501 177.193 175.800 -0.180 0.000 1.104 145 F CA 1.527 59.336 58.000 -0.318 0.000 1.232 145 F CB -0.442 38.228 39.000 -0.549 0.000 0.987 145 F HN 0.022 nan 8.300 nan 0.000 0.475 146 Y N 0.436 120.686 120.300 -0.083 0.000 2.200 146 Y HA -0.031 4.887 4.550 0.614 0.000 0.290 146 Y C 2.689 178.556 175.900 -0.056 0.000 1.137 146 Y CA 0.677 58.685 58.100 -0.153 0.000 1.163 146 Y CB -1.671 36.847 38.460 0.095 0.000 0.988 146 Y HN 0.160 nan 8.280 nan 0.000 0.518 147 A N 0.222 123.236 122.820 0.324 0.000 1.908 147 A HA -0.160 4.535 4.320 0.625 0.000 0.218 147 A C 2.522 180.340 177.584 0.391 0.000 1.181 147 A CA 2.066 54.354 52.037 0.419 0.000 0.627 147 A CB -1.226 18.173 19.000 0.665 0.000 0.818 147 A HN 0.394 nan 8.150 nan 0.000 0.445 148 A N -0.678 122.324 122.820 0.303 0.000 1.908 148 A HA -0.240 4.455 4.320 0.625 0.000 0.218 148 A C 2.109 179.794 177.584 0.169 0.000 1.181 148 A CA 1.755 53.901 52.037 0.181 0.000 0.627 148 A CB -0.579 18.284 19.000 -0.228 0.000 0.818 148 A HN 0.678 nan 8.150 nan 0.000 0.445 149 Q N -0.736 118.989 119.800 -0.125 0.000 2.119 149 Q HA -0.096 4.619 4.340 0.625 0.000 0.201 149 Q C 1.929 177.915 176.000 -0.024 0.000 0.972 149 Q CA 1.167 56.780 55.803 -0.318 0.000 0.847 149 Q CB -0.224 27.959 28.738 -0.926 0.000 0.903 149 Q HN 0.601 nan 8.270 nan 0.000 0.433 150 I N 0.033 120.571 120.570 -0.054 0.000 2.252 150 I HA -0.188 4.357 4.170 0.625 0.000 0.245 150 I C 2.301 178.321 176.117 -0.162 0.000 1.102 150 I CA 0.934 62.094 61.300 -0.233 0.000 1.385 150 I CB -1.160 36.648 38.000 -0.320 0.000 1.064 150 I HN 0.047 nan 8.210 nan 0.000 0.414 151 V N 1.291 121.307 119.914 0.169 0.000 2.282 151 V HA -0.287 4.208 4.120 0.625 0.000 0.249 151 V C 2.630 178.925 176.094 0.336 0.000 1.057 151 V CA 1.786 64.314 62.300 0.379 0.000 1.032 151 V CB -0.598 31.396 31.823 0.286 0.000 0.645 151 V HN 0.330 nan 8.190 nan 0.000 0.447 152 L N -0.810 120.624 121.223 0.352 0.000 2.109 152 L HA -0.125 4.590 4.340 0.625 0.000 0.207 152 L C 2.615 179.672 176.870 0.312 0.000 1.086 152 L CA 1.760 56.852 54.840 0.420 0.000 0.760 152 L CB -0.900 41.580 42.059 0.702 0.000 0.910 152 L HN 0.330 nan 8.230 nan 0.000 0.437 153 T N -0.300 114.457 114.554 0.339 0.000 2.746 153 T HA -0.140 4.585 4.350 0.625 0.000 0.267 153 T C 1.699 176.454 174.700 0.091 0.000 1.039 153 T CA 1.258 63.450 62.100 0.153 0.000 1.142 153 T CB -0.211 68.800 68.868 0.239 0.000 0.866 153 T HN 0.062 nan 8.240 nan 0.000 0.444 154 F N 1.508 121.371 119.950 -0.144 0.000 2.186 154 F HA 0.075 4.987 4.527 0.643 0.000 0.299 154 F C 2.463 178.021 175.800 -0.402 0.000 1.090 154 F CA 0.295 57.982 58.000 -0.523 0.000 1.307 154 F CB -1.003 37.492 39.000 -0.842 0.000 1.019 154 F HN 0.300 nan 8.300 nan 0.000 0.489 155 E N -0.519 119.802 120.200 0.201 0.000 2.070 155 E HA -0.318 4.407 4.350 0.625 0.000 0.197 155 E C 2.308 178.929 176.600 0.035 0.000 1.004 155 E CA 1.629 58.140 56.400 0.185 0.000 0.805 155 E CB -0.544 29.257 29.700 0.169 0.000 0.744 155 E HN 0.419 nan 8.360 nan 0.000 0.451 156 Y N 1.149 121.320 120.300 -0.216 0.000 2.070 156 Y HA -0.242 4.702 4.550 0.656 0.000 0.280 156 Y C 2.063 177.799 175.900 -0.273 0.000 1.148 156 Y CA 2.036 59.930 58.100 -0.343 0.000 1.125 156 Y CB -0.433 37.481 38.460 -0.911 0.000 0.975 156 Y HN 0.029 nan 8.280 nan 0.000 0.492 157 L N -0.677 120.415 121.223 -0.219 0.000 1.989 157 L HA -0.305 4.410 4.340 0.625 0.000 0.211 157 L C 2.560 179.293 176.870 -0.229 0.000 1.071 157 L CA 1.657 56.341 54.840 -0.259 0.000 0.749 157 L CB -0.915 41.120 42.059 -0.040 0.000 0.890 157 L HN 0.352 nan 8.230 nan 0.000 0.431 158 H N -0.552 118.415 119.070 -0.172 0.000 2.421 158 H HA -0.106 4.831 4.556 0.635 0.000 0.298 158 H C 2.610 177.829 175.328 -0.183 0.000 1.087 158 H CA 1.381 57.337 56.048 -0.153 0.000 1.330 158 H CB -0.531 29.209 29.762 -0.036 0.000 1.388 158 H HN 0.411 nan 8.280 nan 0.000 0.526 159 S N 0.381 116.024 115.700 -0.095 0.000 2.419 159 S HA -0.090 4.755 4.470 0.625 0.000 0.233 159 S C 1.664 176.090 174.600 -0.290 0.000 1.016 159 S CA 0.705 58.807 58.200 -0.164 0.000 0.974 159 S CB -0.288 62.806 63.200 -0.176 0.000 0.786 159 S HN 0.100 nan 8.310 nan 0.000 0.492 160 L N 2.257 123.198 121.223 -0.470 0.000 2.627 160 L HA 0.268 4.983 4.340 0.625 0.000 0.232 160 L C 0.170 176.740 176.870 -0.501 0.000 1.150 160 L CA 0.346 54.793 54.840 -0.654 0.000 0.917 160 L CB -1.426 39.922 42.059 -1.186 0.000 1.104 160 L HN 0.302 nan 8.230 nan 0.000 0.445 161 D N -0.431 119.791 120.400 -0.297 0.000 2.837 161 D HA -0.248 4.767 4.640 0.625 0.000 0.230 161 D C 0.142 176.317 176.300 -0.207 0.000 1.152 161 D CA 0.579 54.449 54.000 -0.217 0.000 0.736 161 D CB -1.268 39.414 40.800 -0.197 0.000 1.084 161 D HN 0.284 nan 8.370 nan 0.000 0.429 162 L N 0.583 121.689 121.223 -0.195 0.000 2.295 162 L HA 0.536 5.251 4.340 0.625 0.000 0.285 162 L C 0.746 177.636 176.870 0.034 0.000 1.035 162 L CA -0.732 54.046 54.840 -0.103 0.000 0.806 162 L CB 1.466 43.439 42.059 -0.142 0.000 1.214 162 L HN -0.114 nan 8.230 nan 0.000 0.426 163 I N 1.913 122.503 120.570 0.034 0.000 2.441 163 I HA 0.154 4.699 4.170 0.625 0.000 0.295 163 I C -0.021 176.171 176.117 0.125 0.000 0.994 163 I CA -0.484 60.840 61.300 0.039 0.000 1.144 163 I CB 1.935 39.914 38.000 -0.036 0.000 1.314 163 I HN 0.565 nan 8.210 nan 0.000 0.445 164 Y N 5.330 125.609 120.300 -0.034 0.000 2.266 164 Y HA 0.149 5.095 4.550 0.661 0.000 0.294 164 Y C 1.384 177.309 175.900 0.043 0.000 1.127 164 Y CA 0.696 58.817 58.100 0.035 0.000 1.140 164 Y CB 0.270 38.758 38.460 0.047 0.000 1.071 164 Y HN 0.541 nan 8.280 nan 0.000 0.525 165 R N 0.102 120.503 120.500 -0.165 0.000 3.989 165 R HA -0.226 4.489 4.340 0.625 0.000 0.377 165 R C -0.733 175.391 176.300 -0.294 0.000 1.158 165 R CA 1.106 57.099 56.100 -0.178 0.000 1.035 165 R CB -2.151 28.101 30.300 -0.081 0.000 1.557 165 R HN 0.415 nan 8.270 nan 0.000 0.551 166 D N 0.153 120.229 120.400 -0.539 0.000 3.007 166 D HA 0.134 5.149 4.640 0.625 0.000 0.363 166 D C -0.874 175.386 176.300 -0.067 0.000 1.474 166 D CA -0.450 53.351 54.000 -0.332 0.000 0.767 166 D CB 0.357 40.962 40.800 -0.325 0.000 1.227 166 D HN 0.067 nan 8.370 nan 0.000 0.471 167 L N 2.253 123.601 121.223 0.208 0.000 2.455 167 L HA 0.314 5.029 4.340 0.625 0.000 0.272 167 L C -0.151 176.561 176.870 -0.265 0.000 1.174 167 L CA 0.926 55.937 54.840 0.284 0.000 0.869 167 L CB -0.123 42.211 42.059 0.458 0.000 1.130 167 L HN 0.251 nan 8.230 nan 0.000 0.474 168 K N 2.668 122.909 120.400 -0.265 0.000 2.675 168 K HA 0.328 5.023 4.320 0.625 0.000 0.280 168 K C -2.855 173.675 176.600 -0.118 0.000 0.993 168 K CA -1.295 54.683 56.287 -0.515 0.000 0.863 168 K CB 0.447 32.572 32.500 -0.625 0.000 1.438 168 K HN 0.057 nan 8.250 nan 0.000 0.389 169 P HA -0.172 nan 4.420 nan 0.000 0.219 169 P C 0.376 177.751 177.300 0.125 0.000 1.146 169 P CA 1.359 64.519 63.100 0.100 0.000 0.808 169 P CB 0.163 31.974 31.700 0.184 0.000 0.779 170 E N -0.920 119.324 120.200 0.074 0.000 2.209 170 E HA -0.137 4.588 4.350 0.625 0.000 0.196 170 E C 1.148 177.768 176.600 0.034 0.000 0.993 170 E CA 0.948 57.346 56.400 -0.003 0.000 0.819 170 E CB -0.592 29.008 29.700 -0.166 0.000 0.745 170 E HN 0.259 nan 8.360 nan 0.000 0.477 171 N N -0.360 118.361 118.700 0.036 0.000 2.230 171 N HA 0.120 5.235 4.740 0.625 0.000 0.202 171 N C -0.706 174.842 175.510 0.063 0.000 1.119 171 N CA 0.167 53.257 53.050 0.066 0.000 0.851 171 N CB 0.600 39.148 38.487 0.101 0.000 0.990 171 N HN 0.092 nan 8.380 nan 0.000 0.497 172 L N 1.506 122.759 121.223 0.050 0.000 2.295 172 L HA 0.379 5.094 4.340 0.625 0.000 0.281 172 L C -0.490 176.411 176.870 0.051 0.000 1.018 172 L CA -0.455 54.400 54.840 0.024 0.000 0.841 172 L CB 1.421 43.459 42.059 -0.036 0.000 1.218 172 L HN -0.186 nan 8.230 nan 0.000 0.424 173 L N 4.173 125.450 121.223 0.091 0.000 2.357 173 L HA 0.461 5.176 4.340 0.625 0.000 0.273 173 L C 0.090 177.023 176.870 0.105 0.000 1.080 173 L CA -0.472 54.440 54.840 0.120 0.000 0.803 173 L CB 2.094 44.258 42.059 0.176 0.000 1.174 173 L HN 0.402 nan 8.230 nan 0.000 0.443 174 I N 2.272 122.912 120.570 0.117 0.000 2.339 174 I HA 0.174 4.719 4.170 0.625 0.000 0.290 174 I C 0.227 176.414 176.117 0.117 0.000 0.994 174 I CA -0.827 60.554 61.300 0.134 0.000 1.191 174 I CB 1.169 39.280 38.000 0.184 0.000 1.343 174 I HN 0.527 nan 8.210 nan 0.000 0.458 175 D N 4.128 124.608 120.400 0.134 0.000 2.440 175 D HA 0.009 5.024 4.640 0.625 0.000 0.269 175 D C 0.762 177.105 176.300 0.071 0.000 1.249 175 D CA -0.378 53.679 54.000 0.094 0.000 1.055 175 D CB 0.476 41.346 40.800 0.116 0.000 1.104 175 D HN 0.251 nan 8.370 nan 0.000 0.561 176 Q N -1.513 118.312 119.800 0.040 0.000 2.224 176 Q HA -0.129 4.586 4.340 0.625 0.000 0.203 176 Q C 1.570 177.587 176.000 0.029 0.000 0.970 176 Q CA 1.616 57.427 55.803 0.013 0.000 0.865 176 Q CB -0.485 28.255 28.738 0.003 0.000 0.922 176 Q HN 0.554 nan 8.270 nan 0.000 0.445 177 Q N -1.408 118.451 119.800 0.097 0.000 2.320 177 Q HA 0.342 5.057 4.340 0.625 0.000 0.201 177 Q C 1.260 177.403 176.000 0.239 0.000 0.910 177 Q CA 0.657 56.556 55.803 0.160 0.000 0.946 177 Q CB 0.543 29.403 28.738 0.203 0.000 1.062 177 Q HN 0.601 nan 8.270 nan 0.000 0.503 178 G N -1.031 107.872 108.800 0.171 0.000 2.179 178 G HA2 -0.323 4.011 3.960 0.625 0.000 0.260 178 G HA3 -0.323 4.011 3.960 0.625 0.000 0.260 178 G C -0.278 174.780 174.900 0.263 0.000 0.977 178 G CA -0.129 45.062 45.100 0.151 0.000 0.641 178 G HN 0.310 nan 8.290 nan 0.000 0.533 179 Y N -0.150 120.289 120.300 0.231 0.000 2.316 179 Y HA 0.661 5.541 4.550 0.549 0.000 0.324 179 Y C 1.424 177.395 175.900 0.119 0.000 1.267 179 Y CA -0.762 57.439 58.100 0.169 0.000 1.311 179 Y CB 0.634 39.189 38.460 0.158 0.000 1.267 179 Y HN 0.141 nan 8.280 nan 0.000 0.516 180 I N 2.209 122.859 120.570 0.134 0.000 2.532 180 I HA 0.153 4.698 4.170 0.625 0.000 0.292 180 I C -0.459 175.781 176.117 0.206 0.000 1.014 180 I CA -0.359 60.987 61.300 0.076 0.000 1.340 180 I CB 0.622 38.573 38.000 -0.081 0.000 1.422 180 I HN 0.373 nan 8.210 nan 0.000 0.528 181 Q N 5.313 125.215 119.800 0.171 0.000 2.290 181 Q HA 0.359 5.074 4.340 0.625 0.000 0.269 181 Q C -1.105 174.995 176.000 0.168 0.000 1.016 181 Q CA -0.702 55.224 55.803 0.205 0.000 0.754 181 Q CB 2.522 31.374 28.738 0.190 0.000 1.247 181 Q HN 0.352 nan 8.270 nan 0.000 0.451 182 V N 2.996 123.015 119.914 0.176 0.000 2.572 182 V HA 0.275 4.770 4.120 0.625 0.000 0.291 182 V C 0.797 177.019 176.094 0.213 0.000 1.039 182 V CA 0.267 62.615 62.300 0.080 0.000 1.055 182 V CB 0.863 32.651 31.823 -0.058 0.000 0.969 182 V HN 0.917 nan 8.190 nan 0.000 0.482 183 T N 0.245 114.872 114.554 0.121 0.000 2.858 183 T HA 0.566 5.291 4.350 0.625 0.000 0.285 183 T C -0.706 174.029 174.700 0.059 0.000 1.052 183 T CA -0.665 61.574 62.100 0.231 0.000 1.009 183 T CB 1.708 70.708 68.868 0.220 0.000 1.241 183 T HN 0.568 nan 8.240 nan 0.000 0.542 184 D N 0.003 120.521 120.400 0.197 0.000 3.437 184 D HA -0.130 4.885 4.640 0.625 0.000 0.243 184 D C -0.671 175.632 176.300 0.004 0.000 1.104 184 D CA 0.436 54.510 54.000 0.122 0.000 1.009 184 D CB -1.405 39.435 40.800 0.067 0.000 0.937 184 D HN 0.554 nan 8.370 nan 0.000 0.417 185 F N -0.218 119.856 119.950 0.206 0.000 2.663 185 F HA 0.280 5.162 4.527 0.590 0.000 0.299 185 F C 2.308 178.127 175.800 0.033 0.000 1.143 185 F CA 0.178 58.299 58.000 0.203 0.000 1.387 185 F CB 0.337 39.490 39.000 0.255 0.000 1.019 185 F HN 0.337 nan 8.300 nan 0.000 0.523 186 G N -0.203 108.594 108.800 -0.005 0.000 2.485 186 G HA2 -0.270 4.065 3.960 0.625 0.000 0.221 186 G HA3 -0.270 4.065 3.960 0.625 0.000 0.221 186 G C 1.120 175.634 174.900 -0.642 0.000 1.115 186 G CA 0.815 45.750 45.100 -0.275 0.000 0.751 186 G HN 0.350 nan 8.290 nan 0.000 0.567 187 F N 0.942 120.823 119.950 -0.116 0.000 2.653 187 F HA 0.590 5.489 4.527 0.621 0.000 0.304 187 F C 1.405 177.118 175.800 -0.145 0.000 1.092 187 F CA -1.069 56.783 58.000 -0.247 0.000 1.279 187 F CB 0.145 38.978 39.000 -0.279 0.000 1.044 187 F HN 0.149 nan 8.300 nan 0.000 0.564 188 A N 1.396 124.271 122.820 0.091 0.000 2.425 188 A HA 0.513 5.208 4.320 0.625 0.000 0.249 188 A C 0.173 177.873 177.584 0.193 0.000 1.084 188 A CA -0.120 52.042 52.037 0.209 0.000 0.781 188 A CB 0.426 19.707 19.000 0.469 0.000 1.019 188 A HN 0.284 nan 8.150 nan 0.000 0.490 189 K N 1.268 121.765 120.400 0.162 0.000 2.523 189 K HA 0.399 5.094 4.320 0.625 0.000 0.257 189 K C -0.913 175.736 176.600 0.082 0.000 0.932 189 K CA -0.647 55.732 56.287 0.154 0.000 0.812 189 K CB 1.664 34.244 32.500 0.133 0.000 1.326 189 K HN 0.764 nan 8.250 nan 0.000 0.433 190 R N 3.204 123.750 120.500 0.077 0.000 2.196 190 R HA 0.396 5.111 4.340 0.625 0.000 0.340 190 R C -1.360 174.925 176.300 -0.024 0.000 1.043 190 R CA -0.361 55.696 56.100 -0.072 0.000 0.883 190 R CB 0.667 30.780 30.300 -0.312 0.000 1.078 190 R HN 0.325 nan 8.270 nan 0.000 0.462 191 V N 4.278 124.149 119.914 -0.072 0.000 2.777 191 V HA 0.335 4.830 4.120 0.625 0.000 0.306 191 V C -0.716 175.318 176.094 -0.100 0.000 1.112 191 V CA -1.125 61.134 62.300 -0.068 0.000 0.917 191 V CB 2.015 33.775 31.823 -0.106 0.000 1.018 191 V HN 0.687 nan 8.190 nan 0.000 0.426 192 K N 2.672 123.026 120.400 -0.077 0.000 2.185 192 K HA 0.700 5.395 4.320 0.625 0.000 0.269 192 K C 0.795 177.339 176.600 -0.093 0.000 0.987 192 K CA 0.353 56.591 56.287 -0.081 0.000 0.865 192 K CB 1.820 34.290 32.500 -0.050 0.000 1.090 192 K HN 1.217 nan 8.250 nan 0.000 0.450 193 G N 3.090 111.823 108.800 -0.112 0.000 2.527 193 G HA2 -0.309 4.026 3.960 0.625 0.000 0.268 193 G HA3 -0.309 4.026 3.960 0.625 0.000 0.268 193 G C -0.497 174.257 174.900 -0.244 0.000 1.175 193 G CA -0.398 44.620 45.100 -0.137 0.000 0.962 193 G HN 0.605 nan 8.290 nan 0.000 0.560 194 R N -0.117 120.176 120.500 -0.344 0.000 2.668 194 R HA 0.697 5.412 4.340 0.625 0.000 0.279 194 R C -0.203 175.477 176.300 -1.033 0.000 0.976 194 R CA 0.095 55.789 56.100 -0.677 0.000 0.978 194 R CB 1.821 31.668 30.300 -0.755 0.000 1.133 194 R HN 0.693 nan 8.270 nan 0.000 0.484 195 T N 0.492 114.286 114.554 -1.267 0.000 2.865 195 T HA 0.591 5.316 4.350 0.625 0.000 0.294 195 T C -1.328 172.578 174.700 -1.323 0.000 1.119 195 T CA -0.590 60.819 62.100 -1.153 0.000 1.007 195 T CB 0.920 69.447 68.868 -0.570 0.000 1.225 195 T HN 0.443 nan 8.240 nan 0.000 0.515 199 C N -0.081 119.124 119.300 -0.159 0.000 3.173 199 C HA 1.115 5.950 4.460 0.625 0.000 0.310 199 C C 0.804 175.533 174.990 -0.435 0.000 1.306 199 C CA -0.226 58.554 59.018 -0.396 0.000 1.426 199 C CB 1.420 28.834 27.740 -0.543 0.000 1.800 199 C HN 3.250 nan 8.230 nan 0.000 0.470 200 G N 0.857 109.308 108.800 -0.582 0.000 2.331 200 G HA2 0.433 4.768 3.960 0.625 0.000 0.402 200 G HA3 0.433 4.768 3.960 0.625 0.000 0.402 200 G C -0.979 173.805 174.900 -0.192 0.000 1.275 200 G CA -0.151 44.741 45.100 -0.346 0.000 1.003 200 G HN 1.235 nan 8.290 nan 0.000 0.500 201 T N 2.416 116.947 114.554 -0.037 0.000 2.794 201 T HA 0.574 5.299 4.350 0.625 0.000 0.280 201 T C -1.361 173.448 174.700 0.181 0.000 0.987 201 T CA -0.750 61.389 62.100 0.065 0.000 0.993 201 T CB 2.143 71.054 68.868 0.071 0.000 0.939 201 T HN 0.272 nan 8.240 nan 0.000 0.449 202 P HA -0.146 nan 4.420 nan 0.000 0.216 202 P C 1.183 178.639 177.300 0.260 0.000 1.157 202 P CA 1.145 64.409 63.100 0.272 0.000 0.880 202 P CB 0.245 32.014 31.700 0.116 0.000 0.791 203 E N -2.347 118.009 120.200 0.259 0.000 2.204 203 E HA -0.170 4.554 4.350 0.625 0.000 0.195 203 E C 1.245 177.933 176.600 0.146 0.000 0.990 203 E CA 1.101 57.634 56.400 0.222 0.000 0.821 203 E CB -0.625 29.210 29.700 0.225 0.000 0.750 203 E HN 0.457 nan 8.360 nan 0.000 0.477 204 Y N -0.491 119.946 120.300 0.229 0.000 2.458 204 Y HA 0.235 5.163 4.550 0.629 0.000 0.256 204 Y C 0.209 176.265 175.900 0.260 0.000 1.159 204 Y CA -0.294 57.969 58.100 0.272 0.000 1.261 204 Y CB 0.379 38.957 38.460 0.196 0.000 1.119 204 Y HN -0.119 nan 8.280 nan 0.000 0.524 205 L N 1.000 122.353 121.223 0.217 0.000 2.410 205 L HA 0.288 5.003 4.340 0.625 0.000 0.273 205 L C 0.763 177.455 176.870 -0.297 0.000 1.152 205 L CA -0.631 54.181 54.840 -0.045 0.000 0.855 205 L CB 0.372 42.358 42.059 -0.122 0.000 1.129 205 L HN 0.085 nan 8.230 nan 0.000 0.463 206 A N 5.940 128.398 122.820 -0.603 0.000 2.425 206 A HA 0.305 5.000 4.320 0.625 0.000 0.242 206 A C -1.416 175.627 177.584 -0.901 0.000 1.077 206 A CA -1.096 50.191 52.037 -1.249 0.000 0.781 206 A CB -0.030 18.482 19.000 -0.813 0.000 1.020 206 A HN 0.620 nan 8.150 nan 0.000 0.494 207 P HA -0.204 nan 4.420 nan 0.000 0.216 207 P C 1.194 178.246 177.300 -0.412 0.000 1.150 207 P CA 1.665 64.408 63.100 -0.595 0.000 0.837 207 P CB 0.021 31.407 31.700 -0.524 0.000 0.786 208 E N 0.132 120.097 120.200 -0.391 0.000 2.204 208 E HA -0.124 4.601 4.350 0.625 0.000 0.194 208 E C 1.972 178.416 176.600 -0.259 0.000 0.989 208 E CA 0.957 57.209 56.400 -0.246 0.000 0.824 208 E CB -1.085 28.521 29.700 -0.157 0.000 0.756 208 E HN 0.290 nan 8.360 nan 0.000 0.477 209 I N 1.013 121.319 120.570 -0.440 0.000 2.193 209 I HA -0.199 4.346 4.170 0.625 0.000 0.240 209 I C 2.649 178.571 176.117 -0.324 0.000 1.084 209 I CA 0.835 61.853 61.300 -0.469 0.000 1.365 209 I CB -0.233 37.371 38.000 -0.660 0.000 1.064 209 I HN -0.023 nan 8.210 nan 0.000 0.410 210 I N 0.581 120.924 120.570 -0.379 0.000 2.248 210 I HA -0.286 4.259 4.170 0.625 0.000 0.248 210 I C 1.837 177.800 176.117 -0.257 0.000 1.107 210 I CA 1.502 62.566 61.300 -0.394 0.000 1.373 210 I CB -0.134 37.623 38.000 -0.406 0.000 1.055 210 I HN 0.210 nan 8.210 nan 0.000 0.418 211 L N 0.036 121.142 121.223 -0.196 0.000 2.653 211 L HA 0.138 4.853 4.340 0.625 0.000 0.232 211 L C 0.680 177.516 176.870 -0.057 0.000 1.169 211 L CA -0.120 54.648 54.840 -0.119 0.000 0.951 211 L CB -0.224 41.769 42.059 -0.110 0.000 1.181 211 L HN 0.131 nan 8.230 nan 0.000 0.460 212 S N -0.028 115.648 115.700 -0.041 0.000 3.559 212 S HA -0.220 4.625 4.470 0.625 0.000 0.369 212 S C 1.355 176.026 174.600 0.119 0.000 0.987 212 S CA 0.742 58.975 58.200 0.054 0.000 1.187 212 S CB -1.026 62.199 63.200 0.043 0.000 0.914 212 S HN 0.508 nan 8.310 nan 0.000 0.480 213 K N 0.664 121.124 120.400 0.100 0.000 2.211 213 K HA 0.267 4.962 4.320 0.625 0.000 0.201 213 K C 1.111 177.799 176.600 0.146 0.000 1.052 213 K CA 0.670 57.017 56.287 0.100 0.000 0.973 213 K CB 0.117 32.633 32.500 0.026 0.000 0.766 213 K HN 0.822 nan 8.250 nan 0.000 0.466 214 G N 1.196 110.057 108.800 0.101 0.000 3.338 214 G HA2 -0.171 4.164 3.960 0.625 0.000 0.686 214 G HA3 -0.171 4.164 3.960 0.625 0.000 0.686 214 G C -0.992 173.762 174.900 -0.243 0.000 1.053 214 G CA -0.380 44.502 45.100 -0.363 0.000 0.852 214 G HN 0.275 nan 8.290 nan 0.000 0.545 215 Y N 0.384 120.416 120.300 -0.447 0.000 2.670 215 Y HA 0.855 5.779 4.550 0.623 0.000 0.334 215 Y C -0.281 175.443 175.900 -0.294 0.000 1.185 215 Y CA -0.988 56.940 58.100 -0.287 0.000 1.053 215 Y CB 0.963 39.289 38.460 -0.224 0.000 1.298 215 Y HN 1.040 nan 8.280 nan 0.000 0.459 216 N N -0.676 118.012 118.700 -0.020 0.000 3.439 216 N HA 0.220 5.335 4.740 0.625 0.000 0.343 216 N C 0.115 175.587 175.510 -0.062 0.000 1.597 216 N CA -0.563 52.416 53.050 -0.117 0.000 0.733 216 N CB 0.450 38.852 38.487 -0.142 0.000 1.973 216 N HN 0.783 nan 8.380 nan 0.000 0.646 217 K N -1.439 118.833 120.400 -0.213 0.000 2.293 217 K HA -0.132 4.563 4.320 0.625 0.000 0.204 217 K C 1.436 177.879 176.600 -0.261 0.000 1.045 217 K CA 1.675 57.686 56.287 -0.460 0.000 0.933 217 K CB -0.625 31.365 32.500 -0.851 0.000 0.736 217 K HN 0.467 nan 8.250 nan 0.000 0.463 218 A N 2.013 124.839 122.820 0.009 0.000 2.070 218 A HA -0.100 4.595 4.320 0.625 0.000 0.220 218 A C 2.418 180.118 177.584 0.193 0.000 1.159 218 A CA 1.551 53.718 52.037 0.216 0.000 0.656 218 A CB -0.730 18.384 19.000 0.190 0.000 0.800 218 A HN 0.360 nan 8.150 nan 0.000 0.453 219 V N -2.245 117.705 119.914 0.061 0.000 2.515 219 V HA -0.172 4.323 4.120 0.625 0.000 0.250 219 V C 1.696 177.849 176.094 0.098 0.000 1.058 219 V CA 2.303 64.622 62.300 0.032 0.000 1.064 219 V CB -0.773 30.954 31.823 -0.160 0.000 0.675 219 V HN 0.356 nan 8.190 nan 0.000 0.461 220 D N 0.077 120.436 120.400 -0.069 0.000 2.144 220 D HA -0.138 4.877 4.640 0.625 0.000 0.199 220 D C 1.789 178.102 176.300 0.022 0.000 0.984 220 D CA 1.884 55.747 54.000 -0.227 0.000 0.834 220 D CB -0.340 39.930 40.800 -0.882 0.000 0.955 220 D HN 0.743 nan 8.370 nan 0.000 0.465 221 W N 0.370 121.864 121.300 0.324 0.000 2.418 221 W HA -0.060 4.974 4.660 0.625 0.000 0.292 221 W C 2.401 179.143 176.519 0.372 0.000 1.213 221 W CA -0.211 57.364 57.345 0.384 0.000 1.283 221 W CB -0.504 29.147 29.460 0.318 0.000 1.119 221 W HN 0.057 nan 8.180 nan 0.000 0.542 222 W N 1.543 123.056 121.300 0.355 0.000 2.335 222 W HA -0.262 4.772 4.660 0.623 0.000 0.311 222 W C 2.034 178.712 176.519 0.264 0.000 1.213 222 W CA 2.589 60.085 57.345 0.252 0.000 1.274 222 W CB -0.897 28.651 29.460 0.147 0.000 1.148 222 W HN -0.079 nan 8.180 nan 0.000 0.498 223 A N 0.858 124.015 122.820 0.562 0.000 1.972 223 A HA -0.205 4.490 4.320 0.625 0.000 0.219 223 A C 1.964 179.833 177.584 0.476 0.000 1.169 223 A CA 1.699 54.068 52.037 0.552 0.000 0.635 223 A CB -1.094 18.243 19.000 0.562 0.000 0.810 223 A HN 0.356 nan 8.150 nan 0.000 0.446 224 L N 0.149 121.656 121.223 0.472 0.000 2.046 224 L HA -0.016 4.699 4.340 0.625 0.000 0.208 224 L C 2.329 179.364 176.870 0.275 0.000 1.077 224 L CA 2.304 57.396 54.840 0.420 0.000 0.747 224 L CB -1.065 41.328 42.059 0.556 0.000 0.896 224 L HN 0.275 nan 8.230 nan 0.000 0.432 225 G N -1.028 107.871 108.800 0.166 0.000 2.418 225 G HA2 -0.194 4.141 3.960 0.625 0.000 0.217 225 G HA3 -0.194 4.141 3.960 0.625 0.000 0.217 225 G C 1.503 176.369 174.900 -0.056 0.000 1.158 225 G CA 1.087 46.180 45.100 -0.011 0.000 0.771 225 G HN 0.344 nan 8.290 nan 0.000 0.545 226 V N 0.705 120.548 119.914 -0.118 0.000 2.295 226 V HA -0.138 4.357 4.120 0.625 0.000 0.246 226 V C 2.678 178.777 176.094 0.008 0.000 1.049 226 V CA 1.648 63.825 62.300 -0.206 0.000 1.024 226 V CB -0.541 30.997 31.823 -0.474 0.000 0.648 226 V HN 0.350 nan 8.190 nan 0.000 0.447 227 L N -0.182 121.216 121.223 0.292 0.000 2.042 227 L HA -0.156 4.559 4.340 0.625 0.000 0.210 227 L C 2.177 179.183 176.870 0.227 0.000 1.076 227 L CA 1.947 57.021 54.840 0.390 0.000 0.749 227 L CB -0.410 41.881 42.059 0.386 0.000 0.893 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 I N -1.994 118.674 120.570 0.163 0.000 2.202 228 I HA -0.317 4.228 4.170 0.625 0.000 0.242 228 I C 2.353 178.467 176.117 -0.004 0.000 1.091 228 I CA 1.421 62.754 61.300 0.055 0.000 1.368 228 I CB -0.485 37.467 38.000 -0.081 0.000 1.058 228 I HN 0.314 nan 8.210 nan 0.000 0.410 229 Y N 1.744 121.998 120.300 -0.077 0.000 2.128 229 Y HA -0.338 4.586 4.550 0.622 0.000 0.284 229 Y C 2.612 178.512 175.900 0.000 0.000 1.154 229 Y CA 2.208 60.321 58.100 0.021 0.000 1.149 229 Y CB -0.316 38.139 38.460 -0.008 0.000 0.976 229 Y HN 0.172 nan 8.280 nan 0.000 0.505 230 E N -0.518 119.839 120.200 0.261 0.000 2.077 230 E HA -0.228 4.497 4.350 0.625 0.000 0.193 230 E C 2.196 178.777 176.600 -0.032 0.000 0.989 230 E CA 1.478 57.955 56.400 0.129 0.000 0.800 230 E CB -0.195 29.601 29.700 0.161 0.000 0.746 230 E HN 0.544 nan 8.360 nan 0.000 0.452 231 M N -0.082 119.511 119.600 -0.012 0.000 2.117 231 M HA -0.137 4.718 4.480 0.625 0.000 0.262 231 M C 2.353 178.572 176.300 -0.136 0.000 1.065 231 M CA 1.570 56.795 55.300 -0.124 0.000 1.114 231 M CB -0.053 32.636 32.600 0.148 0.000 1.361 231 M HN 0.185 nan 8.290 nan 0.000 0.408 232 A N -0.456 122.314 122.820 -0.084 0.000 2.021 232 A HA 0.241 4.936 4.320 0.625 0.000 0.216 232 A C 2.183 179.839 177.584 0.120 0.000 1.163 232 A CA 1.331 53.316 52.037 -0.087 0.000 0.676 232 A CB -0.435 18.276 19.000 -0.483 0.000 0.818 232 A HN 0.461 nan 8.150 nan 0.000 0.453 233 A N -2.208 120.614 122.820 0.003 0.000 2.063 233 A HA 0.433 5.128 4.320 0.625 0.000 0.211 233 A C 1.897 179.273 177.584 -0.348 0.000 1.177 233 A CA 1.297 53.184 52.037 -0.251 0.000 0.759 233 A CB -0.446 17.960 19.000 -0.990 0.000 0.857 233 A HN 1.734 nan 8.150 nan 0.000 0.468 234 G N -2.244 106.392 108.800 -0.273 0.000 2.195 234 G HA2 -0.250 4.085 3.960 0.625 0.000 0.246 234 G HA3 -0.250 4.085 3.960 0.625 0.000 0.246 234 G C 0.076 174.943 174.900 -0.054 0.000 0.984 234 G CA 0.727 45.722 45.100 -0.175 0.000 0.633 234 G HN 1.611 nan 8.290 nan 0.000 0.525 235 Y N -1.905 118.403 120.300 0.015 0.000 2.609 235 Y HA 0.799 5.725 4.550 0.627 0.000 0.336 235 Y C -2.909 173.095 175.900 0.173 0.000 1.129 235 Y CA -2.770 55.326 58.100 -0.006 0.000 1.040 235 Y CB 0.679 39.073 38.460 -0.110 0.000 1.310 235 Y HN 0.083 nan 8.280 nan 0.000 0.460 236 P HA 0.218 nan 4.420 nan 0.000 0.276 236 P C -2.283 174.967 177.300 -0.083 0.000 1.252 236 P CA -1.797 61.365 63.100 0.103 0.000 0.802 236 P CB 1.368 33.104 31.700 0.061 0.000 1.035 237 P HA 0.007 nan 4.420 nan 0.000 0.223 237 P C -0.377 176.228 177.300 -1.158 0.000 1.151 237 P CA 1.290 63.451 63.100 -1.565 0.000 0.787 237 P CB 0.032 30.475 31.700 -2.094 0.000 0.788 238 F N 1.075 120.928 119.950 -0.162 0.000 2.659 238 F HA 0.442 5.343 4.527 0.623 0.000 0.342 238 F C -0.195 175.623 175.800 0.030 0.000 1.168 238 F CA -1.299 56.633 58.000 -0.113 0.000 1.003 238 F CB 1.003 39.959 39.000 -0.074 0.000 1.267 238 F HN -0.219 nan 8.300 nan 0.000 0.463 239 F N 0.883 120.869 119.950 0.061 0.000 2.613 239 F HA 1.021 5.923 4.527 0.625 0.000 0.310 239 F C -0.941 174.856 175.800 -0.005 0.000 1.085 239 F CA -1.513 56.503 58.000 0.027 0.000 0.945 239 F CB 1.572 40.587 39.000 0.025 0.000 1.298 239 F HN 0.667 nan 8.300 nan 0.000 0.455 240 A N 1.612 124.529 122.820 0.163 0.000 2.540 240 A HA 0.470 5.165 4.320 0.625 0.000 0.291 240 A C -0.617 177.023 177.584 0.094 0.000 1.083 240 A CA -0.570 51.501 52.037 0.057 0.000 0.650 240 A CB 0.702 19.667 19.000 -0.059 0.000 1.292 240 A HN 0.713 nan 8.150 nan 0.000 0.435 241 D N 0.263 120.693 120.400 0.051 0.000 2.224 241 D HA 0.029 5.044 4.640 0.625 0.000 0.205 241 D C -0.041 176.260 176.300 0.002 0.000 0.965 241 D CA 1.399 55.422 54.000 0.038 0.000 0.852 241 D CB 0.316 41.132 40.800 0.027 0.000 0.947 241 D HN 0.385 nan 8.370 nan 0.000 0.494 242 Q N -0.511 119.269 119.800 -0.034 0.000 2.353 242 Q HA 0.257 4.972 4.340 0.625 0.000 0.268 242 Q C -1.883 174.026 176.000 -0.152 0.000 1.045 242 Q CA -1.950 53.813 55.803 -0.066 0.000 0.811 242 Q CB 1.997 30.702 28.738 -0.055 0.000 1.305 242 Q HN -0.136 nan 8.270 nan 0.000 0.447 243 P HA -0.162 nan 4.420 nan 0.000 0.216 243 P C 1.359 178.160 177.300 -0.831 0.000 1.150 243 P CA 1.103 63.903 63.100 -0.501 0.000 0.843 243 P CB 0.234 31.731 31.700 -0.338 0.000 0.787 244 I N -0.603 119.735 120.570 -0.386 0.000 2.264 244 I HA -0.326 4.219 4.170 0.625 0.000 0.248 244 I C 2.052 178.065 176.117 -0.173 0.000 1.111 244 I CA 1.696 62.885 61.300 -0.185 0.000 1.382 244 I CB -0.231 37.764 38.000 -0.008 0.000 1.060 244 I HN -0.034 nan 8.210 nan 0.000 0.418 245 Q N 0.450 120.149 119.800 -0.169 0.000 2.119 245 Q HA -0.160 4.555 4.340 0.625 0.000 0.201 245 Q C 2.261 178.174 176.000 -0.144 0.000 0.972 245 Q CA 1.672 57.403 55.803 -0.120 0.000 0.847 245 Q CB -0.145 28.536 28.738 -0.094 0.000 0.903 245 Q HN 0.578 nan 8.270 nan 0.000 0.433 246 I N -0.011 120.419 120.570 -0.234 0.000 2.179 246 I HA -0.284 4.261 4.170 0.625 0.000 0.242 246 I C 1.821 177.863 176.117 -0.124 0.000 1.088 246 I CA 1.164 62.359 61.300 -0.175 0.000 1.357 246 I CB -0.352 37.524 38.000 -0.205 0.000 1.051 246 I HN 0.171 nan 8.210 nan 0.000 0.409 247 Y N 1.202 121.461 120.300 -0.069 0.000 2.224 247 Y HA -0.220 4.705 4.550 0.623 0.000 0.289 247 Y C 2.525 178.341 175.900 -0.140 0.000 1.146 247 Y CA 0.832 58.861 58.100 -0.118 0.000 1.182 247 Y CB -1.114 37.288 38.460 -0.097 0.000 0.983 247 Y HN 0.252 nan 8.280 nan 0.000 0.524 248 E N 0.258 120.477 120.200 0.031 0.000 2.077 248 E HA -0.189 4.536 4.350 0.625 0.000 0.193 248 E C 2.093 178.656 176.600 -0.061 0.000 0.989 248 E CA 1.278 57.666 56.400 -0.019 0.000 0.800 248 E CB -0.121 29.565 29.700 -0.024 0.000 0.746 248 E HN 0.457 nan 8.360 nan 0.000 0.452 249 K N 0.380 120.738 120.400 -0.070 0.000 2.057 249 K HA -0.132 4.563 4.320 0.625 0.000 0.207 249 K C 2.162 178.602 176.600 -0.266 0.000 1.049 249 K CA 1.035 57.286 56.287 -0.060 0.000 0.931 249 K CB -0.137 32.400 32.500 0.061 0.000 0.714 249 K HN 0.148 nan 8.250 nan 0.000 0.440 250 I N 1.088 121.381 120.570 -0.463 0.000 2.252 250 I HA -0.252 4.293 4.170 0.625 0.000 0.245 250 I C 2.394 178.255 176.117 -0.428 0.000 1.102 250 I CA 1.034 61.845 61.300 -0.815 0.000 1.385 250 I CB -0.370 37.325 38.000 -0.510 0.000 1.064 250 I HN 0.007 nan 8.210 nan 0.000 0.414 251 V N -1.627 118.137 119.914 -0.251 0.000 2.453 251 V HA -0.196 4.298 4.120 0.625 0.000 0.247 251 V C 2.595 178.626 176.094 -0.106 0.000 1.048 251 V CA 1.818 64.013 62.300 -0.175 0.000 1.049 251 V CB -1.213 30.532 31.823 -0.130 0.000 0.672 251 V HN 0.525 nan 8.190 nan 0.000 0.457 252 S N 1.597 117.247 115.700 -0.083 0.000 2.370 252 S HA 0.020 4.865 4.470 0.625 0.000 0.226 252 S C 2.039 176.642 174.600 0.005 0.000 1.033 252 S CA 2.342 60.523 58.200 -0.033 0.000 1.011 252 S CB -1.014 62.172 63.200 -0.022 0.000 0.852 252 S HN 2.124 nan 8.310 nan 0.000 0.457 253 G N 0.761 109.571 108.800 0.016 0.000 2.159 253 G HA2 -0.250 4.085 3.960 0.625 0.000 0.256 253 G HA3 -0.250 4.085 3.960 0.625 0.000 0.256 253 G C -0.082 174.933 174.900 0.192 0.000 0.977 253 G CA 0.353 45.535 45.100 0.136 0.000 0.652 253 G HN 0.651 nan 8.290 nan 0.000 0.531 254 K N 0.700 121.186 120.400 0.144 0.000 2.310 254 K HA 0.468 5.163 4.320 0.625 0.000 0.290 254 K C 0.111 176.731 176.600 0.034 0.000 1.077 254 K CA -0.325 55.999 56.287 0.061 0.000 0.922 254 K CB 1.710 34.219 32.500 0.015 0.000 1.057 254 K HN 0.083 nan 8.250 nan 0.000 0.479 255 V N 4.341 124.180 119.914 -0.124 0.000 2.483 255 V HA 0.363 4.858 4.120 0.625 0.000 0.295 255 V C 0.113 175.847 176.094 -0.600 0.000 1.035 255 V CA -0.884 61.150 62.300 -0.443 0.000 0.896 255 V CB 1.529 32.998 31.823 -0.589 0.000 0.986 255 V HN 0.691 nan 8.190 nan 0.000 0.447 256 R N 3.162 123.318 120.500 -0.573 0.000 2.589 256 R HA 0.659 5.374 4.340 0.625 0.000 0.293 256 R C -1.507 174.445 176.300 -0.580 0.000 0.963 256 R CA -0.417 55.377 56.100 -0.510 0.000 0.905 256 R CB 1.694 31.845 30.300 -0.247 0.000 1.144 256 R HN 0.517 nan 8.270 nan 0.000 0.459 257 F N 1.904 121.756 119.950 -0.162 0.000 2.450 257 F HA 0.414 5.315 4.527 0.624 0.000 0.332 257 F C -1.647 173.805 175.800 -0.579 0.000 1.093 257 F CA -2.874 54.846 58.000 -0.468 0.000 1.003 257 F CB 0.628 39.414 39.000 -0.356 0.000 1.151 257 F HN 0.270 nan 8.300 nan 0.000 0.474 258 P HA 0.049 nan 4.420 nan 0.000 0.268 258 P C 0.615 177.635 177.300 -0.466 0.000 1.208 258 P CA 0.032 62.742 63.100 -0.651 0.000 0.777 258 P CB 0.603 31.643 31.700 -1.101 0.000 0.875 259 S N 0.909 116.478 115.700 -0.219 0.000 2.423 259 S HA -0.224 4.621 4.470 0.625 0.000 0.231 259 S C 1.508 176.100 174.600 -0.014 0.000 1.014 259 S CA 1.367 59.523 58.200 -0.074 0.000 0.965 259 S CB -1.345 61.854 63.200 -0.003 0.000 0.785 259 S HN 0.718 nan 8.310 nan 0.000 0.495 260 H N -0.688 118.409 119.070 0.046 0.000 2.555 260 H HA 0.344 5.274 4.556 0.624 0.000 0.269 260 H C -0.081 175.367 175.328 0.199 0.000 0.988 260 H CA -0.329 55.779 56.048 0.099 0.000 1.178 260 H CB -0.639 29.175 29.762 0.087 0.000 1.373 260 H HN 0.271 nan 8.280 nan 0.000 0.588 261 F N 2.843 122.629 119.950 -0.273 0.000 2.484 261 F HA 0.150 5.053 4.527 0.627 0.000 0.360 261 F C 0.956 176.681 175.800 -0.126 0.000 1.101 261 F CA -1.019 56.850 58.000 -0.218 0.000 1.251 261 F CB 0.491 39.281 39.000 -0.350 0.000 1.132 261 F HN 0.285 nan 8.300 nan 0.000 0.570 262 S N 1.104 116.825 115.700 0.035 0.000 2.584 262 S HA 0.117 4.962 4.470 0.625 0.000 0.270 262 S C 1.171 175.751 174.600 -0.033 0.000 1.346 262 S CA -0.169 58.046 58.200 0.025 0.000 1.018 262 S CB 0.925 64.166 63.200 0.068 0.000 0.899 262 S HN 0.654 nan 8.310 nan 0.000 0.542 263 S N 0.760 116.452 115.700 -0.014 0.000 2.402 263 S HA -0.142 4.703 4.470 0.625 0.000 0.229 263 S C 1.069 175.643 174.600 -0.044 0.000 1.021 263 S CA 1.057 59.231 58.200 -0.043 0.000 0.974 263 S CB -0.729 62.463 63.200 -0.013 0.000 0.800 263 S HN 0.761 nan 8.310 nan 0.000 0.484 264 D N 1.652 122.069 120.400 0.029 0.000 2.104 264 D HA -0.046 4.969 4.640 0.625 0.000 0.194 264 D C 1.891 178.201 176.300 0.017 0.000 0.994 264 D CA 0.906 54.984 54.000 0.131 0.000 0.830 264 D CB -0.549 40.397 40.800 0.243 0.000 0.959 264 D HN 0.342 nan 8.370 nan 0.000 0.452 265 L N 1.482 122.567 121.223 -0.230 0.000 2.012 265 L HA -0.164 4.551 4.340 0.625 0.000 0.210 265 L C 1.902 178.377 176.870 -0.658 0.000 1.073 265 L CA 1.839 56.191 54.840 -0.814 0.000 0.748 265 L CB -0.480 41.009 42.059 -0.950 0.000 0.891 265 L HN -0.121 nan 8.230 nan 0.000 0.431 266 K N -0.593 119.480 120.400 -0.545 0.000 2.063 266 K HA -0.256 4.439 4.320 0.625 0.000 0.208 266 K C 1.899 178.165 176.600 -0.557 0.000 1.048 266 K CA 1.926 57.722 56.287 -0.819 0.000 0.928 266 K CB -0.360 31.723 32.500 -0.694 0.000 0.713 266 K HN 0.515 nan 8.250 nan 0.000 0.442 267 D N 0.880 121.109 120.400 -0.285 0.000 2.117 267 D HA -0.132 4.883 4.640 0.625 0.000 0.198 267 D C 1.896 178.049 176.300 -0.244 0.000 0.982 267 D CA 0.553 54.472 54.000 -0.135 0.000 0.828 267 D CB 0.090 40.934 40.800 0.073 0.000 0.967 267 D HN 0.020 nan 8.370 nan 0.000 0.464 268 L N 0.300 121.280 121.223 -0.406 0.000 2.042 268 L HA -0.159 4.556 4.340 0.625 0.000 0.210 268 L C 2.175 178.773 176.870 -0.453 0.000 1.076 268 L CA 1.262 55.691 54.840 -0.685 0.000 0.749 268 L CB -0.328 41.301 42.059 -0.717 0.000 0.893 268 L HN 0.285 nan 8.230 nan 0.000 0.432 269 L N -0.870 120.123 121.223 -0.384 0.000 2.109 269 L HA -0.177 4.538 4.340 0.625 0.000 0.207 269 L C 2.710 179.528 176.870 -0.087 0.000 1.086 269 L CA 0.841 55.563 54.840 -0.196 0.000 0.760 269 L CB -0.455 41.564 42.059 -0.065 0.000 0.910 269 L HN 0.221 nan 8.230 nan 0.000 0.437 270 R N 0.202 120.651 120.500 -0.084 0.000 2.152 270 R HA -0.127 4.588 4.340 0.625 0.000 0.232 270 R C 1.739 177.969 176.300 -0.115 0.000 1.117 270 R CA 1.471 57.570 56.100 -0.002 0.000 0.981 270 R CB -0.278 30.036 30.300 0.025 0.000 0.870 270 R HN 0.496 nan 8.270 nan 0.000 0.451 271 N N -0.288 118.227 118.700 -0.309 0.000 2.416 271 N HA 0.006 5.121 4.740 0.625 0.000 0.177 271 N C 1.433 176.799 175.510 -0.240 0.000 1.036 271 N CA 0.426 53.179 53.050 -0.495 0.000 0.901 271 N CB 0.256 37.878 38.487 -1.442 0.000 0.976 271 N HN 0.094 nan 8.380 nan 0.000 0.444 272 L N 0.105 121.237 121.223 -0.153 0.000 2.168 272 L HA 0.116 4.831 4.340 0.625 0.000 0.203 272 L C 0.616 177.460 176.870 -0.043 0.000 1.078 272 L CA 0.547 55.396 54.840 0.015 0.000 0.780 272 L CB -0.016 42.060 42.059 0.028 0.000 0.939 272 L HN 0.132 nan 8.230 nan 0.000 0.451 273 L N 1.251 122.337 121.223 -0.228 0.000 2.873 273 L HA 0.104 4.819 4.340 0.625 0.000 0.236 273 L C -0.023 176.850 176.870 0.004 0.000 1.375 273 L CA -0.222 54.288 54.840 -0.549 0.000 1.239 273 L CB -0.436 41.310 42.059 -0.522 0.000 1.603 273 L HN 0.172 nan 8.230 nan 0.000 0.430 274 Q N -0.091 119.864 119.800 0.258 0.000 2.372 274 Q HA 0.192 4.907 4.340 0.625 0.000 0.259 274 Q C 0.557 176.805 176.000 0.413 0.000 0.993 274 Q CA -0.196 55.780 55.803 0.289 0.000 0.854 274 Q CB 1.813 30.655 28.738 0.174 0.000 1.231 274 Q HN 0.175 nan 8.270 nan 0.000 0.462 275 V N 2.576 122.694 119.914 0.340 0.000 2.568 275 V HA -0.131 4.364 4.120 0.625 0.000 0.253 275 V C 0.615 176.767 176.094 0.095 0.000 1.072 275 V CA 1.786 64.183 62.300 0.162 0.000 1.084 275 V CB -0.376 31.493 31.823 0.077 0.000 0.676 275 V HN 0.774 nan 8.190 nan 0.000 0.469 276 D N -0.070 120.401 120.400 0.117 0.000 2.365 276 D HA 0.169 5.184 4.640 0.625 0.000 0.237 276 D C 0.969 177.332 176.300 0.104 0.000 1.190 276 D CA 0.008 54.060 54.000 0.087 0.000 0.867 276 D CB 1.148 41.996 40.800 0.081 0.000 1.050 276 D HN 0.147 nan 8.370 nan 0.000 0.491 277 L N 2.676 123.948 121.223 0.082 0.000 2.191 277 L HA -0.169 4.546 4.340 0.625 0.000 0.212 277 L C 2.435 179.359 176.870 0.090 0.000 1.103 277 L CA 1.482 56.377 54.840 0.092 0.000 0.769 277 L CB -0.438 41.658 42.059 0.061 0.000 0.908 277 L HN 0.504 nan 8.230 nan 0.000 0.438 278 T N -3.948 110.651 114.554 0.075 0.000 3.072 278 T HA -0.111 4.614 4.350 0.625 0.000 0.266 278 T C 1.599 176.355 174.700 0.093 0.000 1.127 278 T CA 0.802 62.944 62.100 0.070 0.000 1.107 278 T CB -0.035 68.865 68.868 0.054 0.000 0.910 278 T HN 0.321 nan 8.240 nan 0.000 0.513 279 K N -0.119 120.353 120.400 0.120 0.000 2.380 279 K HA 0.255 4.950 4.320 0.625 0.000 0.198 279 K C 0.928 177.663 176.600 0.225 0.000 1.070 279 K CA -0.409 55.971 56.287 0.156 0.000 1.040 279 K CB 0.630 33.206 32.500 0.126 0.000 0.903 279 K HN 0.191 nan 8.250 nan 0.000 0.549 280 R N 1.501 122.130 120.500 0.216 0.000 2.401 280 R HA 0.067 4.781 4.340 0.625 0.000 0.299 280 R C -0.713 175.791 176.300 0.339 0.000 1.064 280 R CA -0.372 55.888 56.100 0.268 0.000 1.000 280 R CB 0.226 30.691 30.300 0.275 0.000 0.973 280 R HN -0.226 nan 8.270 nan 0.000 0.438 281 F N 2.936 122.912 119.950 0.043 0.000 2.602 281 F HA 0.131 5.031 4.527 0.622 0.000 0.367 281 F C 1.798 177.483 175.800 -0.191 0.000 1.126 281 F CA 1.348 59.316 58.000 -0.054 0.000 1.321 281 F CB 0.821 39.795 39.000 -0.044 0.000 1.094 281 F HN 0.894 nan 8.300 nan 0.000 0.594 282 G N 2.513 111.106 108.800 -0.345 0.000 2.268 282 G HA2 -0.374 3.961 3.960 0.625 0.000 0.240 282 G HA3 -0.374 3.961 3.960 0.625 0.000 0.240 282 G C 0.984 175.720 174.900 -0.273 0.000 1.010 282 G CA 0.448 45.053 45.100 -0.825 0.000 0.618 282 G HN 0.634 nan 8.290 nan 0.000 0.516 283 N N 0.124 118.796 118.700 -0.047 0.000 2.203 283 N HA 0.409 5.524 4.740 0.625 0.000 0.207 283 N C 0.877 176.394 175.510 0.011 0.000 1.130 283 N CA 0.008 53.087 53.050 0.048 0.000 0.861 283 N CB 0.051 38.613 38.487 0.126 0.000 1.005 283 N HN 0.555 nan 8.380 nan 0.000 0.507 284 L N -0.801 120.394 121.223 -0.046 0.000 2.492 284 L HA 0.464 5.179 4.340 0.625 0.000 0.263 284 L C 2.025 178.855 176.870 -0.066 0.000 1.062 284 L CA -0.592 54.221 54.840 -0.045 0.000 0.817 284 L CB 0.136 42.155 42.059 -0.067 0.000 1.441 284 L HN -0.118 nan 8.230 nan 0.000 0.493 285 K N 0.269 120.636 120.400 -0.056 0.000 2.044 285 K HA -0.200 4.495 4.320 0.625 0.000 0.210 285 K C 1.417 177.971 176.600 -0.077 0.000 1.049 285 K CA 2.519 58.774 56.287 -0.053 0.000 0.927 285 K CB -1.323 31.154 32.500 -0.040 0.000 0.713 285 K HN 0.734 nan 8.250 nan 0.000 0.443 286 N N -0.775 117.857 118.700 -0.113 0.000 2.521 286 N HA 0.270 5.385 4.740 0.625 0.000 0.188 286 N C 1.202 176.611 175.510 -0.168 0.000 1.146 286 N CA 0.698 53.666 53.050 -0.135 0.000 0.893 286 N CB 0.396 38.789 38.487 -0.158 0.000 0.975 286 N HN 0.786 nan 8.380 nan 0.000 0.451 287 G N 0.459 109.157 108.800 -0.171 0.000 2.583 287 G HA2 -0.388 3.947 3.960 0.625 0.000 0.292 287 G HA3 -0.388 3.947 3.960 0.625 0.000 0.292 287 G C 0.875 175.589 174.900 -0.310 0.000 1.203 287 G CA 0.236 45.228 45.100 -0.181 0.000 0.987 287 G HN 0.209 nan 8.290 nan 0.000 0.554 288 V N 1.809 121.548 119.914 -0.291 0.000 2.913 288 V HA -0.075 4.420 4.120 0.625 0.000 0.260 288 V C 2.347 178.204 176.094 -0.394 0.000 1.098 288 V CA 2.874 64.923 62.300 -0.419 0.000 1.121 288 V CB -0.866 30.801 31.823 -0.260 0.000 0.714 288 V HN 0.609 nan 8.190 nan 0.000 0.487 289 N N -0.170 118.343 118.700 -0.312 0.000 2.309 289 N HA -0.138 4.977 4.740 0.625 0.000 0.182 289 N C 1.240 176.584 175.510 -0.275 0.000 1.018 289 N CA 1.129 54.010 53.050 -0.282 0.000 0.876 289 N CB -0.086 38.278 38.487 -0.206 0.000 0.972 289 N HN 0.481 nan 8.380 nan 0.000 0.434 290 D N 0.912 121.082 120.400 -0.382 0.000 2.178 290 D HA -0.093 4.922 4.640 0.625 0.000 0.201 290 D C 1.784 177.889 176.300 -0.325 0.000 0.980 290 D CA 0.822 54.489 54.000 -0.554 0.000 0.842 290 D CB 0.046 40.172 40.800 -1.123 0.000 0.948 290 D HN 0.370 nan 8.370 nan 0.000 0.472 291 I N 0.479 120.915 120.570 -0.223 0.000 2.296 291 I HA -0.136 4.409 4.170 0.625 0.000 0.242 291 I C 2.273 178.437 176.117 0.079 0.000 1.087 291 I CA 0.630 61.966 61.300 0.060 0.000 1.393 291 I CB 0.004 37.945 38.000 -0.098 0.000 1.093 291 I HN -0.184 nan 8.210 nan 0.000 0.421 292 K N 0.759 121.002 120.400 -0.262 0.000 2.152 292 K HA -0.138 4.557 4.320 0.625 0.000 0.206 292 K C 1.134 177.817 176.600 0.139 0.000 1.048 292 K CA 1.185 57.232 56.287 -0.401 0.000 0.933 292 K CB -0.166 31.752 32.500 -0.970 0.000 0.721 292 K HN 0.298 nan 8.250 nan 0.000 0.447 293 N N -0.114 118.655 118.700 0.114 0.000 2.236 293 N HA -0.059 5.056 4.740 0.625 0.000 0.196 293 N C 0.068 175.739 175.510 0.269 0.000 1.114 293 N CA 0.123 53.278 53.050 0.175 0.000 0.859 293 N CB 0.090 38.608 38.487 0.051 0.000 0.982 293 N HN 0.240 nan 8.380 nan 0.000 0.493 294 H N 1.569 120.831 119.070 0.320 0.000 2.771 294 H HA 0.044 4.975 4.556 0.625 0.000 0.364 294 H C 0.629 176.172 175.328 0.358 0.000 1.133 294 H CA 0.730 57.006 56.048 0.380 0.000 1.423 294 H CB 1.254 31.329 29.762 0.522 0.000 1.425 294 H HN -0.119 nan 8.280 nan 0.000 0.606 295 K N 2.997 123.315 120.400 -0.136 0.000 2.147 295 K HA -0.168 4.527 4.320 0.625 0.000 0.205 295 K C 1.923 178.643 176.600 0.201 0.000 1.049 295 K CA 1.342 57.636 56.287 0.011 0.000 0.936 295 K CB -0.166 32.259 32.500 -0.125 0.000 0.722 295 K HN 0.585 nan 8.250 nan 0.000 0.446 296 W N 0.384 121.829 121.300 0.242 0.000 2.331 296 W HA -0.148 4.883 4.660 0.618 0.000 0.291 296 W C 0.623 177.082 176.519 -0.099 0.000 1.214 296 W CA 1.304 58.666 57.345 0.029 0.000 1.228 296 W CB -0.083 29.320 29.460 -0.095 0.000 1.135 296 W HN -0.033 nan 8.180 nan 0.000 0.537 297 F N 0.005 120.092 119.950 0.227 0.000 2.645 297 F HA 0.285 5.184 4.527 0.621 0.000 0.300 297 F C 2.002 177.809 175.800 0.010 0.000 1.115 297 F CA 0.393 58.426 58.000 0.055 0.000 1.355 297 F CB -0.963 38.267 39.000 0.384 0.000 1.026 297 F HN -0.065 nan 8.300 nan 0.000 0.536 298 A N -0.042 122.850 122.820 0.120 0.000 1.933 298 A HA -0.202 4.493 4.320 0.625 0.000 0.218 298 A C 2.332 179.916 177.584 0.001 0.000 1.175 298 A CA 2.238 54.321 52.037 0.077 0.000 0.628 298 A CB -1.160 17.860 19.000 0.034 0.000 0.814 298 A HN 0.378 nan 8.150 nan 0.000 0.444 299 T N -2.947 111.557 114.554 -0.083 0.000 3.118 299 T HA 0.060 4.785 4.350 0.625 0.000 0.260 299 T C 0.652 175.258 174.700 -0.156 0.000 1.139 299 T CA 0.951 62.979 62.100 -0.120 0.000 1.085 299 T CB -0.692 68.076 68.868 -0.167 0.000 0.934 299 T HN 0.228 nan 8.240 nan 0.000 0.518 300 T N 3.457 117.895 114.554 -0.194 0.000 2.761 300 T HA 0.223 4.948 4.350 0.625 0.000 0.296 300 T C -0.465 173.981 174.700 -0.423 0.000 0.934 300 T CA -0.443 61.420 62.100 -0.395 0.000 1.091 300 T CB 0.931 69.394 68.868 -0.674 0.000 0.896 300 T HN 0.205 nan 8.240 nan 0.000 0.515 301 D N 2.349 122.559 120.400 -0.316 0.000 2.428 301 D HA 0.149 5.164 4.640 0.625 0.000 0.221 301 D C 0.223 176.434 176.300 -0.149 0.000 1.123 301 D CA -0.741 53.166 54.000 -0.155 0.000 0.869 301 D CB 0.413 41.179 40.800 -0.056 0.000 1.032 301 D HN 0.594 nan 8.370 nan 0.000 0.506 302 W N 3.152 124.479 121.300 0.044 0.000 2.363 302 W HA -0.050 4.975 4.660 0.609 0.000 0.296 302 W C 2.110 178.679 176.519 0.084 0.000 1.212 302 W CA 0.183 57.559 57.345 0.052 0.000 1.260 302 W CB -0.168 29.299 29.460 0.012 0.000 1.131 302 W HN 0.449 nan 8.180 nan 0.000 0.530 303 I N -0.097 120.621 120.570 0.247 0.000 2.353 303 I HA -0.207 4.338 4.170 0.625 0.000 0.248 303 I C 2.562 178.786 176.117 0.179 0.000 1.119 303 I CA 1.147 62.554 61.300 0.178 0.000 1.417 303 I CB -0.993 37.066 38.000 0.098 0.000 1.078 303 I HN -0.059 nan 8.210 nan 0.000 0.421 304 A N 1.359 124.252 122.820 0.122 0.000 1.933 304 A HA -0.151 4.544 4.320 0.625 0.000 0.218 304 A C 2.273 179.946 177.584 0.150 0.000 1.175 304 A CA 1.256 53.354 52.037 0.101 0.000 0.628 304 A CB -0.505 18.531 19.000 0.059 0.000 0.814 304 A HN 0.269 nan 8.150 nan 0.000 0.444 305 I N -1.488 119.186 120.570 0.172 0.000 2.142 305 I HA -0.237 4.308 4.170 0.625 0.000 0.240 305 I C 2.403 178.738 176.117 0.365 0.000 1.078 305 I CA 1.750 63.201 61.300 0.253 0.000 1.343 305 I CB -1.581 36.495 38.000 0.127 0.000 1.046 305 I HN 0.580 nan 8.210 nan 0.000 0.405 306 Y N 2.238 122.666 120.300 0.214 0.000 2.151 306 Y HA -0.292 4.644 4.550 0.642 0.000 0.284 306 Y C 2.512 178.333 175.900 -0.131 0.000 1.166 306 Y CA 1.936 60.063 58.100 0.044 0.000 1.163 306 Y CB -0.364 38.059 38.460 -0.063 0.000 0.974 306 Y HN 0.306 nan 8.280 nan 0.000 0.511 307 Q N 0.226 119.974 119.800 -0.086 0.000 2.444 307 Q HA 0.046 4.761 4.340 0.625 0.000 0.206 307 Q C 0.056 175.910 176.000 -0.244 0.000 0.948 307 Q CA 0.458 56.137 55.803 -0.207 0.000 0.946 307 Q CB 0.080 28.806 28.738 -0.019 0.000 1.027 307 Q HN 0.453 nan 8.270 nan 0.000 0.513 308 R N -0.262 120.094 120.500 -0.241 0.000 3.641 308 R HA -0.230 4.485 4.340 0.625 0.000 0.286 308 R C 0.386 176.619 176.300 -0.111 0.000 1.153 308 R CA 0.772 56.605 56.100 -0.445 0.000 0.775 308 R CB -1.485 28.334 30.300 -0.802 0.000 1.215 308 R HN 0.201 nan 8.270 nan 0.000 0.474 309 K N 0.154 120.572 120.400 0.031 0.000 2.379 309 K HA 0.119 4.814 4.320 0.625 0.000 0.194 309 K C 0.530 177.197 176.600 0.112 0.000 1.031 309 K CA 0.277 56.595 56.287 0.052 0.000 1.037 309 K CB 0.706 33.220 32.500 0.024 0.000 0.824 309 K HN -0.026 nan 8.250 nan 0.000 0.516 310 V N 2.460 122.510 119.914 0.227 0.000 2.686 310 V HA 0.013 4.507 4.120 0.625 0.000 0.295 310 V C 0.275 176.450 176.094 0.134 0.000 1.055 310 V CA -0.210 62.196 62.300 0.176 0.000 1.050 310 V CB 1.116 33.076 31.823 0.229 0.000 0.984 310 V HN 0.176 nan 8.190 nan 0.000 0.482 311 E N 2.587 122.746 120.200 -0.068 0.000 2.290 311 E HA 0.456 5.181 4.350 0.625 0.000 0.277 311 E C 0.099 176.403 176.600 -0.494 0.000 1.035 311 E CA -0.263 56.029 56.400 -0.180 0.000 0.873 311 E CB 1.004 30.599 29.700 -0.176 0.000 1.029 311 E HN 0.863 nan 8.360 nan 0.000 0.419 312 A N 5.333 127.820 122.820 -0.555 0.000 2.450 312 A HA 0.196 4.891 4.320 0.625 0.000 0.255 312 A C -1.516 175.573 177.584 -0.825 0.000 1.096 312 A CA -1.177 50.222 52.037 -1.063 0.000 0.778 312 A CB 0.086 18.730 19.000 -0.593 0.000 1.031 312 A HN 0.507 nan 8.150 nan 0.000 0.494 313 P HA 0.012 nan 4.420 nan 0.000 0.230 313 P C -0.258 176.765 177.300 -0.461 0.000 1.158 313 P CA 1.070 63.746 63.100 -0.706 0.000 0.769 313 P CB -0.009 31.173 31.700 -0.865 0.000 0.807 314 F N -0.165 119.390 119.950 -0.658 0.000 2.588 314 F HA 0.548 5.443 4.527 0.613 0.000 0.314 314 F C -1.594 174.039 175.800 -0.278 0.000 1.134 314 F CA -1.233 56.535 58.000 -0.387 0.000 0.961 314 F CB 1.404 40.226 39.000 -0.297 0.000 1.239 314 F HN -0.405 nan 8.300 nan 0.000 0.448 315 I N 7.453 127.503 120.570 -0.866 0.000 2.499 315 I HA 0.400 4.945 4.170 0.625 0.000 0.288 315 I C -2.226 173.342 176.117 -0.915 0.000 1.048 315 I CA -1.865 59.042 61.300 -0.654 0.000 1.062 315 I CB 2.408 40.196 38.000 -0.354 0.000 1.238 315 I HN 0.434 nan 8.210 nan 0.000 0.426 316 P HA 0.258 nan 4.420 nan 0.000 0.277 316 P C -0.519 176.635 177.300 -0.242 0.000 1.240 316 P CA -0.520 62.296 63.100 -0.474 0.000 0.798 316 P CB 0.648 32.232 31.700 -0.192 0.000 0.979 317 K N 0.035 120.349 120.400 -0.145 0.000 2.448 317 K HA 0.484 5.179 4.320 0.625 0.000 0.278 317 K C -0.203 176.388 176.600 -0.015 0.000 1.009 317 K CA 0.236 56.484 56.287 -0.064 0.000 0.995 317 K CB -0.836 nan 32.500 nan 0.000 0.917 317 K HN 0.593 nan 8.250 nan 0.000 0.481 318 F N 0.190 120.134 119.950 -0.010 0.000 2.579 318 F HA 0.675 5.577 4.527 0.625 0.000 0.325 318 F C 0.501 176.316 175.800 0.025 0.000 1.162 318 F CA -0.740 57.273 58.000 0.021 0.000 0.946 318 F CB 0.773 nan 39.000 nan 0.000 1.211 318 F HN 0.927 nan 8.300 nan 0.000 0.447 319 K N 2.271 122.697 120.400 0.043 0.000 2.655 319 K HA 0.720 5.415 4.320 0.625 0.000 0.213 319 K C 0.518 177.142 176.600 0.040 0.000 1.126 319 K CA -0.188 56.121 56.287 0.037 0.000 1.076 319 K CB 0.438 32.961 32.500 0.039 0.000 1.644 319 K HN 2.942 nan 8.250 nan 0.000 0.523 320 G N 1.815 110.636 108.800 0.036 0.000 2.629 320 G HA2 -0.026 4.308 3.960 0.625 0.000 0.686 320 G HA3 -0.026 4.308 3.960 0.625 0.000 0.686 320 G C -2.940 171.979 174.900 0.031 0.000 1.232 320 G CA -0.493 44.628 45.100 0.035 0.000 0.803 320 G HN 0.546 nan 8.290 nan 0.000 0.638 321 P HA 0.446 nan 4.420 nan 0.000 0.271 321 P C 1.081 178.239 177.300 -0.236 0.000 1.216 321 P CA 1.489 64.576 63.100 -0.023 0.000 0.771 321 P CB 0.977 32.729 31.700 0.086 0.000 0.864 322 G N 1.732 110.249 108.800 -0.471 0.000 2.159 322 G HA2 -0.237 4.098 3.960 0.625 0.000 0.256 322 G HA3 -0.237 4.098 3.960 0.625 0.000 0.256 322 G C -0.026 174.779 174.900 -0.158 0.000 0.977 322 G CA 0.347 45.047 45.100 -0.666 0.000 0.652 322 G HN 0.768 nan 8.290 nan 0.000 0.531 323 D N -0.138 120.274 120.400 0.020 0.000 2.264 323 D HA 0.584 5.599 4.640 0.625 0.000 0.249 323 D C 1.404 177.845 176.300 0.236 0.000 1.070 323 D CA 0.543 54.604 54.000 0.101 0.000 0.912 323 D CB 0.868 41.726 40.800 0.097 0.000 1.193 323 D HN 0.313 nan 8.370 nan 0.000 0.427 324 T N -1.078 113.618 114.554 0.237 0.000 3.231 324 T HA 0.133 4.858 4.350 0.625 0.000 0.292 324 T C 1.047 175.984 174.700 0.395 0.000 1.001 324 T CA -0.238 62.093 62.100 0.385 0.000 0.920 324 T CB -0.270 68.724 68.868 0.210 0.000 1.140 324 T HN 0.223 nan 8.240 nan 0.000 0.525 325 S N 2.480 118.337 115.700 0.262 0.000 2.469 325 S HA -0.065 4.779 4.470 0.625 0.000 0.238 325 S C 1.592 176.299 174.600 0.179 0.000 0.998 325 S CA 0.444 58.759 58.200 0.191 0.000 0.957 325 S CB -0.404 62.875 63.200 0.131 0.000 0.764 325 S HN 0.527 nan 8.310 nan 0.000 0.514 326 N N 0.538 119.351 118.700 0.188 0.000 2.383 326 N HA 0.235 5.350 4.740 0.625 0.000 0.192 326 N C -0.743 174.607 175.510 -0.266 0.000 1.141 326 N CA 0.324 53.365 53.050 -0.014 0.000 0.851 326 N CB 0.042 38.503 38.487 -0.045 0.000 0.976 326 N HN 0.365 nan 8.380 nan 0.000 0.465 327 F N 0.486 120.526 119.950 0.149 0.000 2.522 327 F HA 0.299 5.196 4.527 0.616 0.000 0.324 327 F C 0.819 176.699 175.800 0.133 0.000 1.077 327 F CA -1.158 56.944 58.000 0.169 0.000 0.944 327 F CB 1.217 40.349 39.000 0.220 0.000 1.175 327 F HN -0.248 nan 8.300 nan 0.000 0.468 328 D N 1.131 121.713 120.400 0.304 0.000 2.361 328 D HA 0.076 5.091 4.640 0.625 0.000 0.239 328 D C -0.691 175.667 176.300 0.096 0.000 1.200 328 D CA 0.232 54.294 54.000 0.104 0.000 0.915 328 D CB 0.706 41.460 40.800 -0.076 0.000 1.170 328 D HN 0.388 nan 8.370 nan 0.000 0.444 329 D N 0.255 120.620 120.400 -0.059 0.000 2.177 329 D HA 0.294 5.308 4.640 0.625 0.000 0.247 329 D C -0.468 175.733 176.300 -0.165 0.000 1.063 329 D CA -0.016 53.986 54.000 0.004 0.000 0.867 329 D CB 0.855 41.665 40.800 0.016 0.000 1.168 329 D HN 0.232 nan 8.370 nan 0.000 0.445 330 Y N -0.021 120.313 120.300 0.057 0.000 2.570 330 Y HA 0.174 5.098 4.550 0.624 0.000 0.345 330 Y C 0.838 176.759 175.900 0.034 0.000 1.014 330 Y CA -0.972 57.154 58.100 0.043 0.000 1.063 330 Y CB 1.354 39.838 38.460 0.040 0.000 1.272 330 Y HN 0.122 nan 8.280 nan 0.000 0.477 331 E N 2.350 122.663 120.200 0.189 0.000 2.376 331 E HA 0.029 4.754 4.350 0.625 0.000 0.266 331 E C -0.639 176.026 176.600 0.109 0.000 1.009 331 E CA -0.060 56.410 56.400 0.116 0.000 0.902 331 E CB 0.647 30.400 29.700 0.089 0.000 0.972 331 E HN 0.456 nan 8.360 nan 0.000 0.439 332 E N 2.369 122.617 120.200 0.080 0.000 2.318 332 E HA 0.266 4.991 4.350 0.625 0.000 0.265 332 E C -0.307 176.322 176.600 0.047 0.000 1.069 332 E CA -0.154 56.283 56.400 0.061 0.000 0.893 332 E CB 1.387 31.120 29.700 0.055 0.000 1.076 332 E HN 0.454 nan 8.360 nan 0.000 0.414 333 E N 0.991 121.215 120.200 0.039 0.000 2.311 333 E HA 0.108 4.833 4.350 0.625 0.000 0.281 333 E C -1.091 175.528 176.600 0.032 0.000 0.905 333 E CA -0.454 55.965 56.400 0.033 0.000 0.778 333 E CB 1.354 31.071 29.700 0.027 0.000 1.240 333 E HN 0.207 nan 8.360 nan 0.000 0.410 334 E N 2.982 123.202 120.200 0.033 0.000 2.384 334 E HA 0.093 4.818 4.350 0.625 0.000 0.266 334 E C 0.241 176.863 176.600 0.037 0.000 1.012 334 E CA -0.211 56.211 56.400 0.036 0.000 0.901 334 E CB 0.547 30.267 29.700 0.034 0.000 0.967 334 E HN 0.377 nan 8.360 nan 0.000 0.435 335 I N 2.944 123.544 120.570 0.050 0.000 2.598 335 I HA 0.021 4.566 4.170 0.625 0.000 0.284 335 I C 0.976 177.124 176.117 0.053 0.000 1.140 335 I CA 0.476 61.812 61.300 0.060 0.000 1.420 335 I CB -0.394 37.669 38.000 0.104 0.000 1.387 335 I HN 0.207 nan 8.210 nan 0.000 0.553 336 R N 5.214 125.738 120.500 0.040 0.000 2.437 336 R HA 0.663 5.377 4.340 0.625 0.000 0.310 336 R C -0.895 175.428 176.300 0.038 0.000 0.955 336 R CA -0.489 55.632 56.100 0.036 0.000 0.851 336 R CB 1.625 31.939 30.300 0.024 0.000 1.161 336 R HN 0.461 nan 8.270 nan 0.000 0.446 340 N N 3.240 121.951 118.700 0.018 0.000 2.321 340 N HA 0.289 5.404 4.740 0.625 0.000 0.299 340 N C -0.927 174.593 175.510 0.017 0.000 1.048 340 N CA -0.380 52.680 53.050 0.017 0.000 0.836 340 N CB 2.400 40.895 38.487 0.013 0.000 1.269 340 N HN 0.272 nan 8.380 nan 0.000 0.486 341 E N 1.842 122.054 120.200 0.021 0.000 2.415 341 E HA -0.031 4.694 4.350 0.625 0.000 0.260 341 E C -0.612 176.000 176.600 0.019 0.000 1.016 341 E CA 0.047 56.461 56.400 0.023 0.000 0.924 341 E CB 0.398 30.116 29.700 0.030 0.000 0.961 341 E HN 0.122 nan 8.360 nan 0.000 0.459 342 K N 3.164 123.572 120.400 0.014 0.000 2.183 342 K HA 0.200 4.895 4.320 0.625 0.000 0.274 342 K C -0.078 176.553 176.600 0.052 0.000 1.009 342 K CA -0.552 55.745 56.287 0.017 0.000 0.888 342 K CB 1.206 33.702 32.500 -0.006 0.000 1.078 342 K HN 0.722 nan 8.250 nan 0.000 0.459 343 C N 2.062 121.402 119.300 0.067 0.000 4.350 343 C HA -0.129 4.706 4.460 0.625 0.000 0.302 343 C C 1.917 176.999 174.990 0.153 0.000 1.390 343 C CA 0.556 59.644 59.018 0.117 0.000 2.016 343 C CB -2.416 25.474 27.740 0.251 0.000 1.271 343 C HN 1.067 nan 8.230 nan 0.000 0.760 344 G N 0.716 109.567 108.800 0.084 0.000 2.446 344 G HA2 0.006 4.341 3.960 0.625 0.000 0.217 344 G HA3 0.006 4.341 3.960 0.625 0.000 0.217 344 G C 1.576 176.509 174.900 0.055 0.000 1.168 344 G CA 2.068 47.217 45.100 0.081 0.000 0.771 344 G HN 1.030 nan 8.290 nan 0.000 0.551 345 K N 0.636 121.039 120.400 0.005 0.000 2.057 345 K HA -0.053 4.642 4.320 0.625 0.000 0.207 345 K C 2.254 178.793 176.600 -0.102 0.000 1.049 345 K CA 2.083 58.349 56.287 -0.036 0.000 0.931 345 K CB -0.723 31.750 32.500 -0.045 0.000 0.714 345 K HN 0.442 nan 8.250 nan 0.000 0.440 346 E N -0.812 119.270 120.200 -0.197 0.000 2.110 346 E HA 0.000 4.725 4.350 0.625 0.000 0.193 346 E C 0.941 177.158 176.600 -0.638 0.000 0.988 346 E CA 1.301 57.405 56.400 -0.494 0.000 0.804 346 E CB -0.096 29.146 29.700 -0.762 0.000 0.745 346 E HN 0.669 nan 8.360 nan 0.000 0.458 347 F N -0.235 119.697 119.950 -0.030 0.000 2.708 347 F HA 0.199 5.101 4.527 0.624 0.000 0.300 347 F C 1.600 177.427 175.800 0.045 0.000 1.118 347 F CA -0.188 57.809 58.000 -0.006 0.000 1.307 347 F CB 0.021 38.966 39.000 -0.091 0.000 0.986 347 F HN -0.078 nan 8.300 nan 0.000 0.522 348 S N 0.056 115.824 115.700 0.113 0.000 2.387 348 S HA -0.307 4.538 4.470 0.625 0.000 0.230 348 S C 1.842 176.510 174.600 0.113 0.000 1.035 348 S CA 1.713 59.971 58.200 0.097 0.000 1.014 348 S CB -0.596 62.627 63.200 0.037 0.000 0.836 348 S HN 0.703 nan 8.310 nan 0.000 0.466 349 E N 0.186 120.446 120.200 0.101 0.000 2.358 349 E HA 0.035 4.760 4.350 0.625 0.000 0.195 349 E C 0.721 177.394 176.600 0.121 0.000 1.010 349 E CA -0.344 56.097 56.400 0.069 0.000 0.856 349 E CB -0.251 29.452 29.700 0.004 0.000 0.795 349 E HN 0.535 nan 8.360 nan 0.000 0.504 350 F N 0.000 119.990 119.950 0.067 0.000 2.286 350 F HA 0.000 4.902 4.527 0.625 0.000 0.279 350 F CA 0.000 58.039 58.000 0.066 0.000 1.383 350 F CB 0.000 39.060 39.000 0.101 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574