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 2gre_1_N DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXXXIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXSNIPE ETVEYLAVDX GALGXXXXSD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSHA FERTHESSIA HTEALVYAYV XSNLIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.394 175.328 0.111 0.000 0.993 3 H CA 0.000 56.085 56.048 0.061 0.000 1.023 3 H CB 0.000 29.799 29.762 0.061 0.000 1.292 4 H N 1.019 119.963 119.070 -0.209 0.000 1.452 4 H HA -0.361 4.195 4.556 -0.000 0.000 0.090 4 H C 0.918 175.988 175.328 -0.430 0.000 1.165 4 H CA 2.979 58.826 56.048 -0.335 0.000 1.901 4 H CB -1.010 28.535 29.762 -0.363 0.000 2.257 4 H HN 0.809 nan 8.280 nan 0.000 0.961 5 T N 1.038 115.149 114.554 -0.738 0.000 2.699 5 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 5 T C 1.840 176.377 174.700 -0.272 0.000 1.036 5 T CA 2.470 64.266 62.100 -0.506 0.000 1.147 5 T CB -0.391 68.193 68.868 -0.473 0.000 0.862 5 T HN 0.535 nan 8.240 nan 0.000 0.446 6 K N 1.895 122.146 120.400 -0.249 0.000 2.097 6 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 6 K C 1.948 178.540 176.600 -0.013 0.000 1.050 6 K CA 1.551 57.817 56.287 -0.035 0.000 0.938 6 K CB -0.345 32.223 32.500 0.114 0.000 0.718 6 K HN 0.359 nan 8.250 nan 0.000 0.442 7 E N 0.843 121.033 120.200 -0.016 0.000 2.077 7 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 7 E C 0.304 176.927 176.600 0.039 0.000 0.989 7 E CA 1.288 57.706 56.400 0.031 0.000 0.800 7 E CB -0.353 29.375 29.700 0.046 0.000 0.746 7 E HN 0.436 nan 8.360 nan 0.000 0.452 11 L N 2.404 123.656 121.223 0.048 0.000 2.042 11 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 11 L C 1.940 178.790 176.870 -0.035 0.000 1.076 11 L CA 1.831 56.685 54.840 0.024 0.000 0.749 11 L CB -0.384 41.694 42.059 0.031 0.000 0.893 11 L HN 0.253 nan 8.230 nan 0.000 0.432 12 I N -0.557 119.995 120.570 -0.030 0.000 2.163 12 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 12 I C 2.573 178.651 176.117 -0.065 0.000 1.085 12 I CA 1.841 63.112 61.300 -0.050 0.000 1.347 12 I CB -0.602 37.375 38.000 -0.038 0.000 1.044 12 I HN 0.327 nan 8.210 nan 0.000 0.408 13 K N 1.424 121.797 120.400 -0.046 0.000 2.009 13 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 13 K C 2.030 178.583 176.600 -0.078 0.000 1.049 13 K CA 1.795 58.052 56.287 -0.050 0.000 0.929 13 K CB -0.093 32.394 32.500 -0.022 0.000 0.714 13 K HN 0.273 nan 8.250 nan 0.000 0.440 14 E N 0.486 120.643 120.200 -0.071 0.000 2.070 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 14 E C 2.099 178.536 176.600 -0.270 0.000 1.004 14 E CA 1.700 58.023 56.400 -0.129 0.000 0.805 14 E CB -0.102 29.570 29.700 -0.046 0.000 0.744 14 E HN 0.323 nan 8.360 nan 0.000 0.451 15 L N 0.361 121.441 121.223 -0.239 0.000 2.056 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 15 L C 2.703 179.455 176.870 -0.197 0.000 1.078 15 L CA 0.954 55.632 54.840 -0.270 0.000 0.749 15 L CB -0.573 41.379 42.059 -0.180 0.000 0.901 15 L HN 0.195 nan 8.230 nan 0.000 0.433 16 V N -4.510 115.317 119.914 -0.144 0.000 2.809 16 V HA -0.118 4.002 4.120 -0.000 0.000 0.256 16 V C 2.170 178.192 176.094 -0.120 0.000 1.080 16 V CA 1.753 63.979 62.300 -0.124 0.000 1.102 16 V CB -0.071 31.668 31.823 -0.141 0.000 0.705 16 V HN 0.289 nan 8.190 nan 0.000 0.475 17 S N 0.395 116.015 115.700 -0.133 0.000 2.515 17 S HA 0.321 4.791 4.470 -0.000 0.000 0.231 17 S C 0.797 175.323 174.600 -0.123 0.000 0.987 17 S CA 0.475 58.609 58.200 -0.110 0.000 0.936 17 S CB -0.556 62.584 63.200 -0.100 0.000 0.766 17 S HN 0.640 nan 8.310 nan 0.000 0.528 18 I N 2.871 123.333 120.570 -0.180 0.000 2.312 18 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 18 I C -2.559 173.499 176.117 -0.099 0.000 1.031 18 I CA -2.551 58.646 61.300 -0.170 0.000 1.293 18 I CB 1.033 38.861 38.000 -0.287 0.000 1.403 18 I HN -0.153 nan 8.210 nan 0.000 0.484 19 P HA 0.013 nan 4.420 nan 0.000 0.264 19 P C -0.576 176.686 177.300 -0.063 0.000 1.193 19 P CA 0.045 63.125 63.100 -0.032 0.000 0.763 19 P CB 0.513 32.194 31.700 -0.031 0.000 0.810 20 S N 2.264 117.933 115.700 -0.052 0.000 2.708 20 S HA 0.322 4.792 4.470 -0.000 0.000 0.141 20 S C -2.907 171.648 174.600 -0.075 0.000 1.349 20 S CA -1.389 56.761 58.200 -0.082 0.000 1.206 20 S CB 0.258 63.422 63.200 -0.060 0.000 1.603 20 S HN 0.158 nan 8.310 nan 0.000 0.415 21 P HA 0.293 nan 4.420 nan 0.000 0.275 21 P C -0.074 177.190 177.300 -0.060 0.000 1.228 21 P CA 0.030 63.087 63.100 -0.071 0.000 0.786 21 P CB 0.691 32.361 31.700 -0.051 0.000 0.927 22 S N 1.392 117.096 115.700 0.006 0.000 2.702 22 S HA 0.243 4.713 4.470 -0.000 0.000 0.314 22 S C 1.577 176.227 174.600 0.083 0.000 1.244 22 S CA 1.278 59.495 58.200 0.027 0.000 1.058 22 S CB -0.907 62.316 63.200 0.039 0.000 0.783 22 S HN 0.933 nan 8.310 nan 0.000 0.503 23 G N 3.168 111.973 108.800 0.009 0.000 2.307 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 23 G C 0.100 174.787 174.900 -0.356 0.000 1.005 23 G CA -0.029 45.105 45.100 0.058 0.000 0.634 23 G HN 0.649 nan 8.290 nan 0.000 0.496 24 N N 1.068 119.353 118.700 -0.692 0.000 2.757 24 N HA 0.425 5.165 4.740 -0.000 0.000 0.296 24 N C 1.158 176.440 175.510 -0.380 0.000 1.874 24 N CA 0.714 53.279 53.050 -0.809 0.000 0.885 24 N CB 0.495 38.098 38.487 -1.473 0.000 1.242 24 N HN 0.370 nan 8.380 nan 0.000 0.488 25 T N -3.167 111.260 114.554 -0.212 0.000 3.069 25 T HA 0.275 4.625 4.350 -0.000 0.000 0.252 25 T C 1.799 176.450 174.700 -0.081 0.000 1.053 25 T CA 0.328 62.357 62.100 -0.119 0.000 0.964 25 T CB 0.289 69.123 68.868 -0.058 0.000 1.005 25 T HN 0.148 nan 8.240 nan 0.000 0.532 26 A N 3.104 125.872 122.820 -0.086 0.000 1.894 26 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 26 A C 2.367 179.936 177.584 -0.025 0.000 1.237 26 A CA 2.135 54.144 52.037 -0.047 0.000 0.660 26 A CB -0.884 18.089 19.000 -0.046 0.000 0.835 26 A HN 0.419 nan 8.150 nan 0.000 0.461 27 K N -0.946 119.432 120.400 -0.037 0.000 2.074 27 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 27 K C 1.946 178.561 176.600 0.025 0.000 1.048 27 K CA 1.886 58.168 56.287 -0.008 0.000 0.926 27 K CB -0.365 32.117 32.500 -0.029 0.000 0.713 27 K HN 0.614 nan 8.250 nan 0.000 0.444 28 I N 0.287 120.853 120.570 -0.007 0.000 2.406 28 I HA -0.212 3.958 4.170 -0.000 0.000 0.249 28 I C 1.908 178.071 176.117 0.077 0.000 1.122 28 I CA 0.666 61.971 61.300 0.008 0.000 1.431 28 I CB 0.112 38.079 38.000 -0.055 0.000 1.087 28 I HN 0.020 nan 8.210 nan 0.000 0.424 29 I N 1.097 121.691 120.570 0.039 0.000 2.315 29 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 29 I C 2.089 178.231 176.117 0.043 0.000 1.117 29 I CA 1.608 62.931 61.300 0.038 0.000 1.404 29 I CB -0.669 37.341 38.000 0.016 0.000 1.071 29 I HN 0.258 nan 8.210 nan 0.000 0.419 30 N N -0.265 118.463 118.700 0.047 0.000 2.120 30 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 30 N C 1.984 177.530 175.510 0.060 0.000 1.024 30 N CA 1.195 54.268 53.050 0.038 0.000 0.852 30 N CB -0.256 38.252 38.487 0.035 0.000 1.003 30 N HN 0.242 nan 8.380 nan 0.000 0.424 31 F N 2.215 122.140 119.950 -0.041 0.000 2.126 31 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 31 F C 1.989 177.761 175.800 -0.046 0.000 1.096 31 F CA 1.276 59.254 58.000 -0.037 0.000 1.255 31 F CB -0.174 38.799 39.000 -0.045 0.000 0.997 31 F HN -0.030 nan 8.300 nan 0.000 0.479 32 I N -0.104 120.547 120.570 0.136 0.000 2.394 32 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 32 I C 2.313 178.354 176.117 -0.126 0.000 1.136 32 I CA 1.431 62.727 61.300 -0.008 0.000 1.425 32 I CB -0.597 37.419 38.000 0.027 0.000 1.079 32 I HN 0.247 nan 8.210 nan 0.000 0.425 33 E N 1.316 121.458 120.200 -0.097 0.000 2.072 33 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 33 E C 1.866 178.351 176.600 -0.190 0.000 0.985 33 E CA 1.507 57.835 56.400 -0.120 0.000 0.801 33 E CB 0.096 29.754 29.700 -0.070 0.000 0.750 33 E HN 0.413 nan 8.360 nan 0.000 0.452 34 N N -0.853 117.721 118.700 -0.211 0.000 2.080 34 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 34 N C 1.473 176.775 175.510 -0.346 0.000 1.036 34 N CA 1.116 54.014 53.050 -0.252 0.000 0.846 34 N CB -0.278 38.057 38.487 -0.253 0.000 1.015 34 N HN 0.161 nan 8.380 nan 0.000 0.423 35 Y N 0.781 120.726 120.300 -0.592 0.000 2.219 35 Y HA -0.226 4.324 4.550 -0.000 0.000 0.283 35 Y C 1.714 177.055 175.900 -0.932 0.000 1.191 35 Y CA 1.442 59.157 58.100 -0.642 0.000 1.199 35 Y CB -0.051 38.033 38.460 -0.626 0.000 0.972 35 Y HN 0.050 nan 8.280 nan 0.000 0.527 36 V N -2.341 117.021 119.914 -0.920 0.000 3.427 36 V HA 0.148 4.268 4.120 -0.000 0.000 0.305 36 V C 1.698 177.369 176.094 -0.704 0.000 1.412 36 V CA 0.671 62.068 62.300 -1.504 0.000 1.086 36 V CB -0.374 30.799 31.823 -1.083 0.000 0.964 36 V HN 0.380 nan 8.190 nan 0.000 0.439 37 S N 0.940 116.379 115.700 -0.434 0.000 2.399 37 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 37 S C 1.552 176.089 174.600 -0.105 0.000 1.022 37 S CA 1.386 59.462 58.200 -0.205 0.000 0.983 37 S CB -0.423 62.682 63.200 -0.157 0.000 0.803 37 S HN 0.680 nan 8.310 nan 0.000 0.480 38 E N -0.073 120.081 120.200 -0.077 0.000 2.478 38 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 38 E C -0.179 176.555 176.600 0.223 0.000 1.045 38 E CA -0.024 56.419 56.400 0.072 0.000 0.868 38 E CB -0.141 29.612 29.700 0.090 0.000 0.885 38 E HN 0.620 nan 8.360 nan 0.000 0.505 39 W N 1.654 122.910 121.300 -0.073 0.000 2.086 39 W HA 0.194 4.854 4.660 -0.000 0.000 0.355 39 W C 1.538 178.028 176.519 -0.048 0.000 1.313 39 W CA -1.037 56.269 57.345 -0.066 0.000 1.358 39 W CB -0.344 29.074 29.460 -0.069 0.000 1.166 39 W HN -0.054 nan 8.180 nan 0.000 0.630 40 N N -0.269 118.541 118.700 0.183 0.000 2.396 40 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 40 N C 0.456 176.024 175.510 0.097 0.000 1.028 40 N CA -0.007 53.098 53.050 0.092 0.000 0.893 40 N CB 0.046 38.552 38.487 0.031 0.000 0.967 40 N HN 0.001 nan 8.380 nan 0.000 0.440 41 V N 1.990 121.991 119.914 0.144 0.000 2.617 41 V HA -0.088 4.032 4.120 -0.000 0.000 0.304 41 V C 0.303 176.448 176.094 0.086 0.000 1.040 41 V CA 0.347 62.717 62.300 0.115 0.000 1.149 41 V CB 0.836 32.751 31.823 0.152 0.000 0.914 41 V HN 0.213 nan 8.190 nan 0.000 0.487 42 E N 3.516 123.760 120.200 0.073 0.000 2.366 42 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 42 E C -0.372 176.268 176.600 0.067 0.000 1.051 42 E CA 0.105 56.542 56.400 0.062 0.000 0.884 42 E CB 1.093 30.828 29.700 0.059 0.000 1.006 42 E HN 0.798 nan 8.360 nan 0.000 0.417 43 T N 3.513 118.094 114.554 0.045 0.000 2.848 43 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 43 T C -1.079 173.641 174.700 0.034 0.000 0.995 43 T CA -0.692 61.429 62.100 0.035 0.000 0.970 43 T CB 0.983 69.852 68.868 0.001 0.000 0.976 43 T HN 0.197 nan 8.240 nan 0.000 0.441 44 K N 2.146 122.569 120.400 0.039 0.000 2.541 44 K HA 0.507 4.827 4.320 -0.000 0.000 0.250 44 K C -0.492 176.124 176.600 0.026 0.000 0.950 44 K CA -0.586 55.720 56.287 0.032 0.000 0.805 44 K CB 1.465 33.989 32.500 0.041 0.000 1.166 44 K HN 0.406 nan 8.250 nan 0.000 0.430 45 R N 1.608 122.119 120.500 0.017 0.000 2.546 45 R HA 0.399 4.739 4.340 -0.000 0.000 0.266 45 R C 0.132 176.441 176.300 0.016 0.000 1.086 45 R CA -0.679 55.430 56.100 0.016 0.000 1.160 45 R CB 0.791 31.098 30.300 0.010 0.000 1.138 45 R HN 0.825 nan 8.270 nan 0.000 0.567 46 N N -0.542 118.168 118.700 0.017 0.000 2.761 46 N HA 0.059 4.799 4.740 -0.000 0.000 0.283 46 N C -0.342 175.178 175.510 0.018 0.000 1.377 46 N CA -0.604 52.456 53.050 0.017 0.000 0.791 46 N CB 0.948 39.445 38.487 0.016 0.000 1.540 46 N HN 0.455 nan 8.380 nan 0.000 0.539 47 N N -0.373 118.339 118.700 0.019 0.000 2.289 47 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 47 N C 0.820 176.343 175.510 0.022 0.000 1.016 47 N CA 1.172 54.234 53.050 0.020 0.000 0.872 47 N CB 0.114 38.615 38.487 0.023 0.000 0.973 47 N HN 0.454 nan 8.380 nan 0.000 0.433 48 K N -0.981 119.434 120.400 0.025 0.000 2.379 48 K HA 0.185 4.505 4.320 -0.000 0.000 0.194 48 K C 0.910 177.523 176.600 0.022 0.000 1.031 48 K CA 0.543 56.846 56.287 0.027 0.000 1.037 48 K CB 0.472 32.992 32.500 0.032 0.000 0.824 48 K HN 0.174 nan 8.250 nan 0.000 0.516 49 G N -0.596 108.215 108.800 0.019 0.000 2.175 49 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 49 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 49 G C 0.255 175.166 174.900 0.018 0.000 0.982 49 G CA 0.081 45.190 45.100 0.014 0.000 0.641 49 G HN 0.503 nan 8.290 nan 0.000 0.527 50 A N -0.384 122.452 122.820 0.026 0.000 2.366 50 A HA 0.726 5.046 4.320 -0.000 0.000 0.249 50 A C 0.052 177.656 177.584 0.033 0.000 1.084 50 A CA 0.338 52.395 52.037 0.035 0.000 0.794 50 A CB 0.827 19.853 19.000 0.043 0.000 1.034 50 A HN 1.280 nan 8.150 nan 0.000 0.491 51 L N 1.328 122.575 121.223 0.041 0.000 2.329 51 L HA 0.606 4.946 4.340 -0.000 0.000 0.279 51 L C -0.680 176.225 176.870 0.058 0.000 1.014 51 L CA -0.193 54.671 54.840 0.041 0.000 0.814 51 L CB 1.344 43.425 42.059 0.035 0.000 1.257 51 L HN 0.550 nan 8.230 nan 0.000 0.424 52 I N 6.097 126.704 120.570 0.061 0.000 2.411 52 I HA 0.308 4.478 4.170 -0.000 0.000 0.284 52 I C -1.134 175.058 176.117 0.125 0.000 1.012 52 I CA -0.679 60.676 61.300 0.091 0.000 1.119 52 I CB 1.491 39.525 38.000 0.057 0.000 1.261 52 I HN 0.365 nan 8.210 nan 0.000 0.448 53 L N 6.141 127.473 121.223 0.181 0.000 2.272 53 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 53 L C 0.204 177.257 176.870 0.305 0.000 1.032 53 L CA 0.103 55.058 54.840 0.191 0.000 0.810 53 L CB 1.638 43.777 42.059 0.132 0.000 1.205 53 L HN 0.501 nan 8.230 nan 0.000 0.422 54 T N 2.622 117.312 114.554 0.226 0.000 2.807 54 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 54 T C -0.494 174.280 174.700 0.124 0.000 0.993 54 T CA -0.477 61.739 62.100 0.194 0.000 0.970 54 T CB 1.775 70.752 68.868 0.183 0.000 0.950 54 T HN 0.160 nan 8.240 nan 0.000 0.441 55 V N 4.429 124.408 119.914 0.108 0.000 2.378 55 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 55 V C 0.360 176.428 176.094 -0.044 0.000 1.016 55 V CA -1.069 61.270 62.300 0.064 0.000 0.840 55 V CB 1.495 33.403 31.823 0.142 0.000 0.994 55 V HN 0.703 nan 8.190 nan 0.000 0.431 56 K N 2.792 123.158 120.400 -0.056 0.000 2.401 56 K HA 0.376 4.696 4.320 -0.000 0.000 0.278 56 K C 0.487 177.027 176.600 -0.100 0.000 1.018 56 K CA 0.210 56.437 56.287 -0.099 0.000 0.981 56 K CB 1.430 33.895 32.500 -0.058 0.000 0.933 56 K HN 0.910 nan 8.250 nan 0.000 0.477 57 G N 1.518 110.237 108.800 -0.135 0.000 2.597 57 G HA2 0.166 4.126 3.960 -0.000 0.000 0.317 57 G HA3 0.166 4.126 3.960 -0.000 0.000 0.317 57 G C 0.610 175.434 174.900 -0.127 0.000 1.230 57 G CA -0.471 44.550 45.100 -0.132 0.000 0.996 57 G HN 0.486 nan 8.290 nan 0.000 0.490 58 K N -0.490 119.817 120.400 -0.156 0.000 2.020 58 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 58 K C 0.622 177.150 176.600 -0.119 0.000 1.050 58 K CA 1.130 57.334 56.287 -0.139 0.000 0.929 58 K CB -0.037 32.360 32.500 -0.172 0.000 0.714 58 K HN 0.422 nan 8.250 nan 0.000 0.443 59 N N 1.610 120.212 118.700 -0.164 0.000 2.500 59 N HA -0.029 4.711 4.740 -0.000 0.000 0.236 59 N C -0.798 174.740 175.510 0.047 0.000 1.022 59 N CA 0.188 53.206 53.050 -0.053 0.000 0.935 59 N CB 1.164 39.610 38.487 -0.069 0.000 1.147 59 N HN -0.012 nan 8.380 nan 0.000 0.512 60 D N 2.135 122.571 120.400 0.059 0.000 2.358 60 D HA 0.282 4.922 4.640 -0.000 0.000 0.224 60 D C 0.956 177.427 176.300 0.284 0.000 1.123 60 D CA 0.026 54.096 54.000 0.117 0.000 0.833 60 D CB 0.387 41.222 40.800 0.058 0.000 0.946 60 D HN 0.554 nan 8.370 nan 0.000 0.505 61 A N -0.567 122.382 122.820 0.215 0.000 2.115 61 A HA 0.211 4.531 4.320 -0.000 0.000 0.211 61 A C 0.702 178.371 177.584 0.142 0.000 1.169 61 A CA 0.230 52.355 52.037 0.146 0.000 0.787 61 A CB 0.264 19.317 19.000 0.090 0.000 0.858 61 A HN 0.246 nan 8.150 nan 0.000 0.474 62 Q N -0.135 119.822 119.800 0.261 0.000 2.347 62 Q HA 0.495 4.835 4.340 -0.000 0.000 0.271 62 Q C -1.573 174.631 176.000 0.341 0.000 1.064 62 Q CA -0.421 55.492 55.803 0.182 0.000 0.800 62 Q CB 2.008 30.773 28.738 0.046 0.000 1.304 62 Q HN 0.666 nan 8.270 nan 0.000 0.438 63 H N 0.570 119.614 119.070 -0.044 0.000 2.679 63 H HA 0.581 5.137 4.556 -0.000 0.000 0.367 63 H C -0.857 174.401 175.328 -0.116 0.000 1.162 63 H CA -1.014 55.007 56.048 -0.045 0.000 1.181 63 H CB 2.613 32.423 29.762 0.080 0.000 1.693 63 H HN 0.308 nan 8.280 nan 0.000 0.538 64 R N 1.431 121.909 120.500 -0.037 0.000 2.664 64 R HA 0.515 4.855 4.340 -0.000 0.000 0.286 64 R C -1.765 174.474 176.300 -0.102 0.000 0.967 64 R CA -0.752 55.282 56.100 -0.111 0.000 0.933 64 R CB 1.316 31.491 30.300 -0.209 0.000 1.146 64 R HN 0.512 nan 8.270 nan 0.000 0.468 65 L N 3.884 125.030 121.223 -0.128 0.000 2.410 65 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 65 L C -1.838 174.824 176.870 -0.347 0.000 0.983 65 L CA -0.775 53.920 54.840 -0.242 0.000 0.822 65 L CB 1.573 43.458 42.059 -0.290 0.000 1.285 65 L HN 0.545 nan 8.230 nan 0.000 0.409 66 L N 3.924 124.923 121.223 -0.373 0.000 2.365 66 L HA 0.738 5.078 4.340 -0.000 0.000 0.273 66 L C -0.144 176.627 176.870 -0.165 0.000 1.000 66 L CA 0.008 54.701 54.840 -0.245 0.000 0.819 66 L CB 2.235 44.166 42.059 -0.212 0.000 1.284 66 L HN 0.585 nan 8.230 nan 0.000 0.418 67 T N 1.945 116.447 114.554 -0.087 0.000 2.900 67 T HA 0.937 5.287 4.350 -0.000 0.000 0.295 67 T C -1.505 173.262 174.700 0.112 0.000 1.044 67 T CA -0.319 61.788 62.100 0.012 0.000 0.995 67 T CB 1.499 70.359 68.868 -0.012 0.000 1.072 67 T HN 0.766 nan 8.240 nan 0.000 0.473 68 A N 3.235 126.136 122.820 0.135 0.000 2.549 68 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 68 A C -1.006 176.668 177.584 0.149 0.000 1.061 68 A CA -0.842 51.270 52.037 0.126 0.000 0.690 68 A CB 1.125 20.176 19.000 0.085 0.000 1.287 68 A HN 1.015 nan 8.150 nan 0.000 0.402 69 H N 0.763 119.889 119.070 0.094 0.000 2.458 69 H HA 0.546 5.102 4.556 -0.000 0.000 0.330 69 H C 0.280 175.644 175.328 0.060 0.000 1.111 69 H CA -0.105 55.991 56.048 0.080 0.000 1.245 69 H CB 1.589 31.404 29.762 0.090 0.000 1.456 69 H HN 0.742 nan 8.280 nan 0.000 0.488 70 V N -0.347 119.650 119.914 0.139 0.000 3.650 70 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 70 V C 0.432 176.592 176.094 0.110 0.000 1.281 70 V CA 0.021 62.361 62.300 0.067 0.000 1.120 70 V CB -0.437 31.405 31.823 0.032 0.000 0.856 70 V HN 0.781 nan 8.190 nan 0.000 0.443 71 D N 2.102 122.624 120.400 0.203 0.000 2.339 71 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 71 D C 0.344 176.763 176.300 0.198 0.000 1.115 71 D CA 0.732 54.813 54.000 0.136 0.000 0.917 71 D CB 1.678 42.529 40.800 0.085 0.000 1.192 71 D HN 0.516 nan 8.370 nan 0.000 0.428 72 T N -2.413 112.193 114.554 0.087 0.000 2.831 72 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 72 T C 0.542 175.222 174.700 -0.033 0.000 1.070 72 T CA -1.083 61.054 62.100 0.063 0.000 1.010 72 T CB 0.526 69.416 68.868 0.036 0.000 1.264 72 T HN 0.335 nan 8.240 nan 0.000 0.532 73 L N 0.610 121.766 121.223 -0.112 0.000 2.479 73 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 73 L C 1.199 177.944 176.870 -0.210 0.000 1.236 73 L CA 0.198 54.978 54.840 -0.100 0.000 0.823 73 L CB -0.244 41.711 42.059 -0.173 0.000 1.098 73 L HN 1.193 nan 8.230 nan 0.000 0.500 74 G N -0.501 108.222 108.800 -0.128 0.000 2.348 74 G HA2 0.633 4.592 3.960 -0.000 0.000 0.296 74 G HA3 0.633 4.592 3.960 -0.000 0.000 0.296 74 G C -2.072 172.731 174.900 -0.161 0.000 1.258 74 G CA 0.118 44.923 45.100 -0.492 0.000 0.868 74 G HN 0.896 nan 8.290 nan 0.000 0.488 78 K N 2.420 122.802 120.400 -0.030 0.000 2.354 78 K HA 0.494 4.814 4.320 -0.000 0.000 0.194 78 K C 0.349 176.932 176.600 -0.029 0.000 1.038 78 K CA 0.050 56.319 56.287 -0.030 0.000 1.052 78 K CB 1.744 34.235 32.500 -0.015 0.000 0.861 78 K HN 0.604 nan 8.250 nan 0.000 0.535 79 E N 1.027 121.209 120.200 -0.030 0.000 2.451 79 E HA 0.225 4.575 4.350 -0.000 0.000 0.295 79 E C -1.575 175.007 176.600 -0.030 0.000 0.966 79 E CA -0.534 55.849 56.400 -0.028 0.000 0.808 79 E CB 1.505 31.188 29.700 -0.027 0.000 1.242 79 E HN 0.175 nan 8.360 nan 0.000 0.412 80 I N 4.084 124.637 120.570 -0.028 0.000 2.312 80 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 80 I C 0.266 176.368 176.117 -0.024 0.000 1.031 80 I CA -0.326 60.957 61.300 -0.029 0.000 1.293 80 I CB 0.858 38.839 38.000 -0.033 0.000 1.403 80 I HN 0.266 nan 8.210 nan 0.000 0.484 81 K N 7.607 127.993 120.400 -0.023 0.000 2.126 81 K HA 0.265 4.585 4.320 -0.000 0.000 0.257 81 K C -1.609 174.986 176.600 -0.009 0.000 1.007 81 K CA -1.206 55.071 56.287 -0.017 0.000 0.928 81 K CB 0.592 33.081 32.500 -0.018 0.000 1.013 81 K HN 0.236 nan 8.250 nan 0.000 0.473 82 P HA -0.123 nan 4.420 nan 0.000 0.223 82 P C 0.046 177.358 177.300 0.019 0.000 1.151 82 P CA 0.975 64.078 63.100 0.005 0.000 0.787 82 P CB 0.099 31.800 31.700 0.003 0.000 0.788 83 D N -1.406 119.007 120.400 0.021 0.000 2.363 83 D HA 0.045 4.685 4.640 -0.000 0.000 0.220 83 D C 1.533 177.869 176.300 0.059 0.000 0.994 83 D CA 0.932 54.958 54.000 0.043 0.000 0.890 83 D CB -0.863 39.956 40.800 0.032 0.000 0.906 83 D HN 0.248 nan 8.370 nan 0.000 0.530 84 G N -0.362 108.453 108.800 0.024 0.000 2.232 84 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 84 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 84 G C 0.461 175.350 174.900 -0.019 0.000 0.996 84 G CA -0.126 44.973 45.100 -0.001 0.000 0.626 84 G HN 0.451 nan 8.290 nan 0.000 0.509 85 R N 0.001 120.498 120.500 -0.005 0.000 2.637 85 R HA 0.747 5.087 4.340 -0.000 0.000 0.269 85 R C 0.599 176.886 176.300 -0.022 0.000 1.089 85 R CA -0.012 56.082 56.100 -0.011 0.000 1.177 85 R CB 0.344 30.642 30.300 -0.002 0.000 1.091 85 R HN 0.318 nan 8.270 nan 0.000 0.540 86 L N -0.272 120.937 121.223 -0.023 0.000 2.330 86 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 86 L C 0.034 176.881 176.870 -0.039 0.000 1.013 86 L CA -0.715 54.108 54.840 -0.028 0.000 0.816 86 L CB 1.967 44.015 42.059 -0.019 0.000 1.287 86 L HN 0.465 nan 8.230 nan 0.000 0.435 87 S N 1.246 116.919 115.700 -0.045 0.000 2.578 87 S HA 0.812 5.282 4.470 -0.000 0.000 0.301 87 S C -0.806 173.760 174.600 -0.057 0.000 1.091 87 S CA -0.536 57.623 58.200 -0.069 0.000 1.032 87 S CB 0.913 64.076 63.200 -0.060 0.000 1.064 87 S HN 0.433 nan 8.310 nan 0.000 0.508 88 L N 2.211 123.381 121.223 -0.088 0.000 2.370 88 L HA 0.600 4.940 4.340 -0.000 0.000 0.266 88 L C 0.077 176.995 176.870 0.081 0.000 1.002 88 L CA -0.670 54.165 54.840 -0.007 0.000 0.818 88 L CB 2.219 44.276 42.059 -0.004 0.000 1.325 88 L HN 0.587 nan 8.230 nan 0.000 0.418 92 G N 3.985 112.771 108.800 -0.023 0.000 2.566 92 G HA2 0.269 4.229 3.960 -0.000 0.000 0.599 92 G HA3 0.269 4.229 3.960 -0.000 0.000 0.599 92 G C -0.183 174.607 174.900 -0.183 0.000 1.292 92 G CA -0.302 44.767 45.100 -0.053 0.000 0.922 92 G HN 1.330 nan 8.290 nan 0.000 0.514 93 G N 0.266 108.932 108.800 -0.224 0.000 4.662 93 G HA2 0.754 4.714 3.960 -0.000 0.000 0.328 93 G HA3 0.754 4.714 3.960 -0.000 0.000 0.328 93 G C -0.094 174.606 174.900 -0.333 0.000 1.451 93 G CA 0.375 45.276 45.100 -0.332 0.000 1.154 93 G HN 1.460 nan 8.290 nan 0.000 0.547 94 F N -1.013 118.706 119.950 -0.385 0.000 2.631 94 F HA 0.785 5.312 4.527 -0.000 0.000 0.350 94 F C 0.088 175.684 175.800 -0.340 0.000 1.080 94 F CA -2.194 55.602 58.000 -0.340 0.000 1.026 94 F CB 1.304 40.099 39.000 -0.342 0.000 1.347 94 F HN -0.061 nan 8.300 nan 0.000 0.501 95 R N 0.453 120.927 120.500 -0.043 0.000 2.297 95 R HA 0.179 4.519 4.340 -0.000 0.000 0.308 95 R C -0.001 176.364 176.300 0.108 0.000 1.029 95 R CA -0.458 55.595 56.100 -0.077 0.000 0.929 95 R CB 0.738 31.044 30.300 0.010 0.000 1.046 95 R HN 0.938 nan 8.270 nan 0.000 0.461 96 W N 2.362 123.709 121.300 0.078 0.000 2.321 96 W HA -0.337 4.323 4.660 -0.000 0.000 0.306 96 W C 2.248 178.821 176.519 0.089 0.000 1.217 96 W CA 1.132 58.567 57.345 0.151 0.000 1.257 96 W CB -0.242 29.258 29.460 0.066 0.000 1.145 96 W HN 0.688 nan 8.180 nan 0.000 0.509 97 N N 1.197 120.070 118.700 0.288 0.000 2.165 97 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 97 N C 1.431 177.043 175.510 0.169 0.000 0.999 97 N CA 2.571 55.733 53.050 0.187 0.000 0.893 97 N CB -0.895 37.675 38.487 0.139 0.000 1.025 97 N HN 0.246 nan 8.380 nan 0.000 0.456 98 S N -0.658 115.113 115.700 0.118 0.000 2.607 98 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 98 S C 1.570 176.107 174.600 -0.105 0.000 0.969 98 S CA 0.567 58.762 58.200 -0.008 0.000 0.927 98 S CB -0.140 62.919 63.200 -0.233 0.000 0.772 98 S HN 0.369 nan 8.310 nan 0.000 0.533 99 V N -1.965 117.934 119.914 -0.024 0.000 3.337 99 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 99 V C 0.031 176.129 176.094 0.007 0.000 1.505 99 V CA -0.311 61.902 62.300 -0.146 0.000 1.072 99 V CB -0.688 30.811 31.823 -0.539 0.000 0.929 99 V HN 0.381 nan 8.190 nan 0.000 0.455 100 E N 1.736 121.989 120.200 0.089 0.000 2.415 100 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 100 E C 1.377 178.007 176.600 0.050 0.000 0.995 100 E CA 1.342 57.788 56.400 0.075 0.000 0.915 100 E CB 0.214 29.961 29.700 0.079 0.000 0.951 100 E HN 1.023 nan 8.360 nan 0.000 0.449 101 G N 3.254 112.082 108.800 0.046 0.000 2.199 101 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 101 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 101 G C 0.234 175.114 174.900 -0.034 0.000 0.982 101 G CA 0.304 45.419 45.100 0.025 0.000 0.632 101 G HN 0.646 nan 8.290 nan 0.000 0.529 102 E N 0.187 120.379 120.200 -0.012 0.000 2.415 102 E HA 0.492 4.842 4.350 -0.000 0.000 0.262 102 E C 0.373 177.045 176.600 0.121 0.000 1.038 102 E CA -0.230 56.149 56.400 -0.035 0.000 0.921 102 E CB 0.099 29.778 29.700 -0.034 0.000 0.950 102 E HN 0.427 nan 8.360 nan 0.000 0.438 103 Y N 2.011 122.383 120.300 0.120 0.000 2.316 103 Y HA 0.404 4.954 4.550 -0.000 0.000 0.324 103 Y C 0.380 176.386 175.900 0.177 0.000 1.267 103 Y CA -1.181 56.993 58.100 0.125 0.000 1.311 103 Y CB 0.897 39.414 38.460 0.094 0.000 1.267 103 Y HN 0.573 nan 8.280 nan 0.000 0.516 104 C N -0.595 118.906 119.300 0.335 0.000 3.173 104 C HA 0.614 5.074 4.460 -0.000 0.000 0.310 104 C C -1.218 173.875 174.990 0.171 0.000 1.306 104 C CA -1.100 58.079 59.018 0.267 0.000 1.426 104 C CB 1.463 29.389 27.740 0.309 0.000 1.800 104 C HN 0.859 nan 8.230 nan 0.000 0.470 105 E N 0.919 121.193 120.200 0.124 0.000 2.183 105 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 105 E C -0.930 175.724 176.600 0.091 0.000 0.919 105 E CA -0.389 56.067 56.400 0.093 0.000 0.781 105 E CB 1.856 31.591 29.700 0.059 0.000 1.140 105 E HN 0.626 nan 8.360 nan 0.000 0.402 106 I N 2.096 122.737 120.570 0.119 0.000 2.359 106 I HA 0.237 4.407 4.170 -0.000 0.000 0.294 106 I C 0.102 176.302 176.117 0.138 0.000 0.987 106 I CA -0.412 60.967 61.300 0.131 0.000 1.225 106 I CB 1.274 39.366 38.000 0.154 0.000 1.366 106 I HN 0.441 nan 8.210 nan 0.000 0.466 107 E N 4.619 124.894 120.200 0.126 0.000 2.176 107 E HA 0.369 4.718 4.350 -0.000 0.000 0.267 107 E C -1.032 175.646 176.600 0.129 0.000 0.893 107 E CA -0.500 55.963 56.400 0.106 0.000 0.761 107 E CB 1.700 31.452 29.700 0.087 0.000 1.133 107 E HN 0.534 nan 8.360 nan 0.000 0.409 108 T N 2.189 116.813 114.554 0.116 0.000 2.899 108 T HA 0.072 4.422 4.350 -0.000 0.000 0.284 108 T C 1.309 176.064 174.700 0.090 0.000 1.004 108 T CA -0.277 61.894 62.100 0.118 0.000 1.043 108 T CB 1.423 70.382 68.868 0.151 0.000 1.013 108 T HN 0.521 nan 8.240 nan 0.000 0.518 109 S N 1.796 117.545 115.700 0.082 0.000 2.380 109 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 109 S C 2.275 176.907 174.600 0.053 0.000 1.050 109 S CA 2.156 60.397 58.200 0.069 0.000 1.100 109 S CB -0.553 62.679 63.200 0.054 0.000 0.984 109 S HN 0.918 nan 8.310 nan 0.000 0.434 110 S N 0.342 116.070 115.700 0.046 0.000 2.584 110 S HA 0.159 4.629 4.470 -0.000 0.000 0.240 110 S C 1.473 176.085 174.600 0.020 0.000 0.975 110 S CA 1.083 59.302 58.200 0.031 0.000 0.949 110 S CB -0.567 62.651 63.200 0.030 0.000 0.761 110 S HN 1.061 nan 8.310 nan 0.000 0.536 111 G N 0.737 109.552 108.800 0.025 0.000 2.157 111 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.248 111 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.248 111 G C -0.037 174.846 174.900 -0.028 0.000 0.979 111 G CA 0.107 45.210 45.100 0.005 0.000 0.650 111 G HN 0.614 nan 8.290 nan 0.000 0.529 112 K N 0.455 120.832 120.400 -0.039 0.000 2.319 112 K HA 0.462 4.782 4.320 -0.000 0.000 0.265 112 K C 0.023 176.503 176.600 -0.200 0.000 1.000 112 K CA 0.437 56.637 56.287 -0.145 0.000 0.943 112 K CB 0.696 33.101 32.500 -0.159 0.000 0.950 112 K HN 0.079 nan 8.250 nan 0.000 0.485 113 T N 1.699 116.031 114.554 -0.371 0.000 2.829 113 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 113 T C -1.370 172.986 174.700 -0.573 0.000 0.999 113 T CA -0.553 61.368 62.100 -0.299 0.000 0.983 113 T CB 0.378 69.148 68.868 -0.164 0.000 0.968 113 T HN 0.318 nan 8.240 nan 0.000 0.446 114 Y N 0.515 120.818 120.300 0.006 0.000 2.576 114 Y HA 0.601 5.151 4.550 -0.000 0.000 0.346 114 Y C 0.758 176.660 175.900 0.004 0.000 1.018 114 Y CA -1.059 57.040 58.100 -0.002 0.000 1.050 114 Y CB 2.054 40.509 38.460 -0.008 0.000 1.280 114 Y HN 0.648 nan 8.280 nan 0.000 0.474 115 T N -1.286 113.366 114.554 0.164 0.000 2.942 115 T HA 0.951 5.301 4.350 -0.000 0.000 0.289 115 T C -0.162 174.583 174.700 0.076 0.000 1.044 115 T CA -0.539 61.614 62.100 0.087 0.000 1.023 115 T CB 1.922 70.800 68.868 0.017 0.000 1.123 115 T HN 1.038 nan 8.240 nan 0.000 0.512 116 G N -0.066 108.779 108.800 0.074 0.000 2.600 116 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 116 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 116 G C -1.388 173.593 174.900 0.135 0.000 1.408 116 G CA -0.830 44.318 45.100 0.080 0.000 0.782 116 G HN 0.869 nan 8.290 nan 0.000 0.482 117 T N 0.442 115.089 114.554 0.155 0.000 2.876 117 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 117 T C -0.231 174.574 174.700 0.176 0.000 1.014 117 T CA -0.244 62.003 62.100 0.245 0.000 0.986 117 T CB 1.653 70.683 68.868 0.270 0.000 1.021 117 T HN 0.417 nan 8.240 nan 0.000 0.458 118 I N 3.279 123.959 120.570 0.184 0.000 2.342 118 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 118 I C -0.286 175.881 176.117 0.084 0.000 1.010 118 I CA -0.337 61.041 61.300 0.132 0.000 1.308 118 I CB 0.546 38.645 38.000 0.165 0.000 1.400 118 I HN 0.336 nan 8.210 nan 0.000 0.488 142 E N 5.589 125.681 120.200 -0.180 0.000 2.433 142 E HA 0.810 5.160 4.350 -0.000 0.000 0.273 142 E C -1.683 174.894 176.600 -0.038 0.000 0.950 142 E CA -1.188 55.150 56.400 -0.103 0.000 0.796 142 E CB 2.628 32.288 29.700 -0.066 0.000 1.330 142 E HN 0.412 nan 8.360 nan 0.000 0.455 143 V N 1.281 121.191 119.914 -0.007 0.000 2.398 143 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 143 V C 0.049 176.157 176.094 0.024 0.000 1.026 143 V CA -0.772 61.549 62.300 0.036 0.000 0.868 143 V CB 1.300 33.155 31.823 0.053 0.000 0.982 143 V HN 0.605 nan 8.190 nan 0.000 0.443 144 R N 5.303 125.827 120.500 0.039 0.000 2.248 144 R HA 0.299 4.639 4.340 -0.000 0.000 0.337 144 R C -0.432 175.882 176.300 0.024 0.000 1.106 144 R CA -0.409 55.710 56.100 0.031 0.000 0.959 144 R CB 0.443 30.770 30.300 0.044 0.000 1.075 144 R HN 0.679 nan 8.270 nan 0.000 0.480 145 I N 4.394 124.961 120.570 -0.004 0.000 2.441 145 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 145 I C -0.372 175.729 176.117 -0.026 0.000 1.049 145 I CA 0.005 61.295 61.300 -0.017 0.000 1.381 145 I CB 1.064 39.032 38.000 -0.054 0.000 1.409 145 I HN 0.626 nan 8.210 nan 0.000 0.523 146 D N 7.268 127.665 120.400 -0.005 0.000 2.848 146 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 146 D C -0.215 176.075 176.300 -0.016 0.000 1.107 146 D CA 0.538 54.530 54.000 -0.013 0.000 1.020 146 D CB 0.042 40.829 40.800 -0.021 0.000 1.148 146 D HN 0.528 nan 8.370 nan 0.000 0.453 147 E N -0.548 119.614 120.200 -0.064 0.000 2.413 147 E HA 0.295 4.645 4.350 -0.000 0.000 0.277 147 E C -0.721 175.763 176.600 -0.193 0.000 0.958 147 E CA -0.832 55.505 56.400 -0.106 0.000 0.779 147 E CB 1.635 31.252 29.700 -0.138 0.000 1.278 147 E HN -0.038 nan 8.360 nan 0.000 0.456 148 R N 0.907 121.264 120.500 -0.237 0.000 2.612 148 R HA 0.414 4.754 4.340 -0.000 0.000 0.273 148 R C -0.872 174.921 176.300 -0.844 0.000 1.376 148 R CA -0.259 55.571 56.100 -0.450 0.000 1.171 148 R CB 0.132 30.292 30.300 -0.233 0.000 1.151 148 R HN -0.008 nan 8.270 nan 0.000 0.560 149 V N 3.671 123.013 119.914 -0.953 0.000 2.577 149 V HA 0.339 4.458 4.120 -0.000 0.000 0.303 149 V C -0.460 175.214 176.094 -0.700 0.000 1.042 149 V CA -0.475 61.370 62.300 -0.759 0.000 0.872 149 V CB 1.549 33.139 31.823 -0.388 0.000 0.998 149 V HN 0.715 nan 8.190 nan 0.000 0.423 150 F N 2.322 122.251 119.950 -0.035 0.000 2.746 150 F HA 0.334 4.861 4.527 -0.000 0.000 0.320 150 F C 0.942 176.726 175.800 -0.027 0.000 1.097 150 F CA -0.049 57.935 58.000 -0.028 0.000 1.195 150 F CB 1.131 40.118 39.000 -0.021 0.000 1.056 150 F HN 0.545 nan 8.300 nan 0.000 0.562 151 S N -0.733 115.015 115.700 0.080 0.000 2.596 151 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 151 S C 0.466 175.063 174.600 -0.005 0.000 1.155 151 S CA -0.324 57.903 58.200 0.046 0.000 0.827 151 S CB 1.520 64.752 63.200 0.054 0.000 1.130 151 S HN -0.010 nan 8.310 nan 0.000 0.467 152 A N 0.864 123.680 122.820 -0.005 0.000 1.940 152 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 152 A C 1.610 179.176 177.584 -0.030 0.000 1.176 152 A CA 2.059 54.083 52.037 -0.021 0.000 0.631 152 A CB -1.107 17.884 19.000 -0.015 0.000 0.814 152 A HN 0.832 nan 8.150 nan 0.000 0.446 153 D N -0.324 120.064 120.400 -0.020 0.000 2.117 153 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 153 D C 1.982 178.258 176.300 -0.040 0.000 0.982 153 D CA 1.236 55.222 54.000 -0.023 0.000 0.828 153 D CB -0.365 40.428 40.800 -0.010 0.000 0.967 153 D HN 0.610 nan 8.370 nan 0.000 0.464 154 E N 0.229 120.401 120.200 -0.047 0.000 2.118 154 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 154 E C 2.224 178.749 176.600 -0.126 0.000 0.992 154 E CA 0.639 56.987 56.400 -0.086 0.000 0.804 154 E CB 0.078 29.713 29.700 -0.108 0.000 0.741 154 E HN 0.120 nan 8.360 nan 0.000 0.458 155 V N 0.985 120.827 119.914 -0.121 0.000 2.358 155 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 155 V C 2.270 178.289 176.094 -0.125 0.000 1.047 155 V CA 1.545 63.756 62.300 -0.149 0.000 1.035 155 V CB -0.362 31.389 31.823 -0.119 0.000 0.658 155 V HN 0.083 nan 8.190 nan 0.000 0.452 156 R N 0.160 120.614 120.500 -0.077 0.000 2.105 156 R HA -0.108 4.231 4.340 -0.000 0.000 0.239 156 R C 2.239 178.513 176.300 -0.045 0.000 1.135 156 R CA 1.113 57.183 56.100 -0.050 0.000 0.967 156 R CB -0.561 29.719 30.300 -0.032 0.000 0.861 156 R HN 0.389 nan 8.270 nan 0.000 0.442 157 E N -0.304 119.863 120.200 -0.055 0.000 2.338 157 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 157 E C 1.267 177.846 176.600 -0.035 0.000 1.007 157 E CA 0.594 56.971 56.400 -0.038 0.000 0.849 157 E CB 0.070 29.744 29.700 -0.043 0.000 0.774 157 E HN 0.130 nan 8.360 nan 0.000 0.506 158 L N -0.786 120.383 121.223 -0.089 0.000 2.395 158 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 158 L C 1.681 178.582 176.870 0.051 0.000 1.130 158 L CA 1.353 56.131 54.840 -0.103 0.000 0.826 158 L CB -0.099 41.681 42.059 -0.466 0.000 0.941 158 L HN 0.275 nan 8.230 nan 0.000 0.451 159 G N -1.076 107.738 108.800 0.023 0.000 2.194 159 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.236 159 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.236 159 G C 0.556 175.491 174.900 0.058 0.000 0.987 159 G CA 0.029 45.169 45.100 0.066 0.000 0.635 159 G HN 0.248 nan 8.290 nan 0.000 0.520 160 I N 0.827 121.405 120.570 0.014 0.000 2.634 160 I HA 0.527 4.697 4.170 -0.000 0.000 0.284 160 I C 0.466 176.577 176.117 -0.010 0.000 1.124 160 I CA 0.222 61.525 61.300 0.005 0.000 1.417 160 I CB 1.349 39.313 38.000 -0.060 0.000 1.396 160 I HN 0.193 nan 8.210 nan 0.000 0.571 161 E N 4.107 124.305 120.200 -0.003 0.000 2.375 161 E HA 0.309 4.659 4.350 -0.000 0.000 0.280 161 E C -1.323 175.263 176.600 -0.023 0.000 0.972 161 E CA -0.622 55.771 56.400 -0.011 0.000 0.782 161 E CB 1.868 31.568 29.700 -0.001 0.000 1.229 161 E HN 0.198 nan 8.360 nan 0.000 0.439 162 V N 3.392 123.288 119.914 -0.030 0.000 2.720 162 V HA 0.327 4.447 4.120 -0.000 0.000 0.307 162 V C 1.609 177.668 176.094 -0.058 0.000 1.071 162 V CA 2.176 64.450 62.300 -0.043 0.000 1.199 162 V CB 0.451 32.253 31.823 -0.036 0.000 0.900 162 V HN 1.010 nan 8.190 nan 0.000 0.494 163 G N 3.573 112.315 108.800 -0.098 0.000 2.259 163 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 163 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 163 G C -0.086 174.675 174.900 -0.232 0.000 1.001 163 G CA -0.040 44.969 45.100 -0.152 0.000 0.627 163 G HN 0.664 nan 8.290 nan 0.000 0.501 164 D N 0.622 120.941 120.400 -0.134 0.000 2.372 164 D HA 0.516 5.156 4.640 -0.000 0.000 0.243 164 D C 0.313 176.534 176.300 -0.131 0.000 1.121 164 D CA 0.092 54.051 54.000 -0.068 0.000 0.898 164 D CB 0.435 41.248 40.800 0.022 0.000 1.202 164 D HN 0.118 nan 8.370 nan 0.000 0.428 165 F N 0.481 120.432 119.950 0.003 0.000 2.384 165 F HA 0.289 4.816 4.527 -0.000 0.000 0.338 165 F C 0.554 176.337 175.800 -0.030 0.000 1.103 165 F CA -0.454 57.535 58.000 -0.019 0.000 1.157 165 F CB 1.012 39.995 39.000 -0.028 0.000 1.167 165 F HN -0.088 nan 8.300 nan 0.000 0.529 166 V N 2.487 122.465 119.914 0.106 0.000 2.540 166 V HA 0.501 4.621 4.120 -0.000 0.000 0.302 166 V C -0.579 175.407 176.094 -0.180 0.000 1.035 166 V CA -0.783 61.515 62.300 -0.003 0.000 0.873 166 V CB 1.804 33.625 31.823 -0.003 0.000 0.992 166 V HN 0.810 nan 8.190 nan 0.000 0.428 167 S N 4.019 119.623 115.700 -0.160 0.000 2.568 167 S HA 0.809 5.279 4.470 -0.000 0.000 0.302 167 S C -0.961 173.545 174.600 -0.157 0.000 1.082 167 S CA -0.665 57.380 58.200 -0.260 0.000 1.009 167 S CB 1.497 64.653 63.200 -0.074 0.000 1.069 167 S HN 0.353 nan 8.310 nan 0.000 0.500 168 F N 0.932 120.928 119.950 0.076 0.000 2.420 168 F HA 0.350 4.877 4.527 -0.000 0.000 0.342 168 F C 0.215 176.137 175.800 0.204 0.000 1.113 168 F CA -1.033 57.035 58.000 0.112 0.000 1.059 168 F CB 1.036 40.045 39.000 0.016 0.000 1.128 168 F HN 0.462 nan 8.300 nan 0.000 0.475 169 D N 5.152 125.759 120.400 0.345 0.000 2.383 169 D HA 0.081 4.721 4.640 -0.000 0.000 0.252 169 D C -1.432 174.954 176.300 0.144 0.000 1.166 169 D CA -1.591 52.541 54.000 0.220 0.000 0.879 169 D CB 1.071 41.997 40.800 0.210 0.000 1.164 169 D HN 0.237 nan 8.370 nan 0.000 0.462 170 P HA -0.034 nan 4.420 nan 0.000 0.236 170 P C -0.071 177.176 177.300 -0.088 0.000 1.177 170 P CA 0.121 63.115 63.100 -0.176 0.000 0.773 170 P CB 0.450 31.955 31.700 -0.325 0.000 0.878 171 R N -0.870 119.619 120.500 -0.018 0.000 3.264 171 R HA -0.117 4.223 4.340 -0.000 0.000 0.251 171 R C -0.225 176.063 176.300 -0.020 0.000 0.971 171 R CA -0.027 56.070 56.100 -0.005 0.000 0.658 171 R CB -2.144 28.158 30.300 0.004 0.000 1.095 171 R HN 0.152 nan 8.270 nan 0.000 0.443 172 V N 1.131 121.025 119.914 -0.034 0.000 2.530 172 V HA 0.233 4.353 4.120 -0.000 0.000 0.282 172 V C 0.250 176.338 176.094 -0.010 0.000 1.048 172 V CA 0.278 62.556 62.300 -0.035 0.000 0.997 172 V CB 1.530 33.317 31.823 -0.060 0.000 0.987 172 V HN 0.332 nan 8.190 nan 0.000 0.477 173 Q N 5.380 125.180 119.800 0.001 0.000 2.359 173 Q HA 0.523 4.863 4.340 -0.000 0.000 0.274 173 Q C -1.597 174.420 176.000 0.028 0.000 1.074 173 Q CA -0.723 55.089 55.803 0.015 0.000 0.810 173 Q CB 2.357 31.107 28.738 0.019 0.000 1.342 173 Q HN 0.779 nan 8.270 nan 0.000 0.427 174 I N 2.434 123.022 120.570 0.031 0.000 2.339 174 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 174 I C -0.081 176.070 176.117 0.057 0.000 0.994 174 I CA -0.403 60.920 61.300 0.040 0.000 1.191 174 I CB 1.954 39.967 38.000 0.022 0.000 1.343 174 I HN 0.459 nan 8.210 nan 0.000 0.458 175 T N 4.856 119.466 114.554 0.093 0.000 2.909 175 T HA 0.131 4.481 4.350 -0.000 0.000 0.289 175 T C 1.163 175.918 174.700 0.091 0.000 1.005 175 T CA -0.489 61.681 62.100 0.117 0.000 1.084 175 T CB 1.689 70.691 68.868 0.223 0.000 0.975 175 T HN 0.560 nan 8.240 nan 0.000 0.509 176 E N 1.229 121.478 120.200 0.081 0.000 2.268 176 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 176 E C 1.977 178.622 176.600 0.074 0.000 0.995 176 E CA 0.889 57.326 56.400 0.061 0.000 0.836 176 E CB 0.056 29.788 29.700 0.053 0.000 0.763 176 E HN 0.695 nan 8.360 nan 0.000 0.491 177 S N -0.826 114.950 115.700 0.128 0.000 2.603 177 S HA 0.077 4.547 4.470 -0.000 0.000 0.229 177 S C 1.463 176.140 174.600 0.127 0.000 0.972 177 S CA 0.499 58.798 58.200 0.164 0.000 0.935 177 S CB 0.269 63.631 63.200 0.271 0.000 0.769 177 S HN 0.324 nan 8.310 nan 0.000 0.536 178 G N -0.257 108.555 108.800 0.021 0.000 2.132 178 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.234 178 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.234 178 G C -0.227 174.407 174.900 -0.444 0.000 0.989 178 G CA -0.038 44.918 45.100 -0.241 0.000 0.676 178 G HN 0.570 nan 8.290 nan 0.000 0.522 179 Y N -0.712 119.612 120.300 0.040 0.000 2.352 179 Y HA 0.702 5.252 4.550 -0.000 0.000 0.326 179 Y C 0.726 176.625 175.900 -0.002 0.000 1.166 179 Y CA -0.911 57.225 58.100 0.060 0.000 1.182 179 Y CB 1.466 40.007 38.460 0.135 0.000 1.216 179 Y HN 0.219 nan 8.280 nan 0.000 0.474 180 I N 4.306 124.965 120.570 0.149 0.000 2.378 180 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 180 I C -1.245 174.919 176.117 0.079 0.000 0.992 180 I CA -0.586 60.761 61.300 0.078 0.000 1.154 180 I CB 0.704 38.715 38.000 0.018 0.000 1.315 180 I HN 0.724 nan 8.210 nan 0.000 0.448 181 K N 4.802 125.233 120.400 0.052 0.000 2.477 181 K HA 0.795 5.115 4.320 -0.000 0.000 0.255 181 K C -1.271 175.332 176.600 0.005 0.000 0.952 181 K CA -0.760 55.546 56.287 0.031 0.000 0.826 181 K CB 2.080 34.597 32.500 0.028 0.000 1.331 181 K HN 0.448 nan 8.250 nan 0.000 0.437 182 S N 1.074 116.773 115.700 -0.002 0.000 2.583 182 S HA 0.271 4.741 4.470 -0.000 0.000 0.294 182 S C -1.456 173.133 174.600 -0.018 0.000 1.121 182 S CA -1.043 57.134 58.200 -0.038 0.000 0.910 182 S CB 0.911 64.053 63.200 -0.097 0.000 1.102 182 S HN 0.879 nan 8.310 nan 0.000 0.451 183 R N 5.472 125.981 120.500 0.015 0.000 2.538 183 R HA 0.262 4.602 4.340 -0.000 0.000 0.282 183 R C 0.657 176.904 176.300 -0.088 0.000 1.009 183 R CA 0.924 57.025 56.100 0.001 0.000 1.063 183 R CB -0.356 29.981 30.300 0.063 0.000 0.945 183 R HN 1.210 nan 8.270 nan 0.000 0.414 184 H N 2.513 121.520 119.070 -0.105 0.000 2.601 184 H HA -0.173 4.383 4.556 -0.000 0.000 0.279 184 H C -1.061 174.252 175.328 -0.024 0.000 0.776 184 H CA 1.045 57.057 56.048 -0.060 0.000 0.902 184 H CB -0.462 29.262 29.762 -0.063 0.000 1.513 184 H HN 0.793 nan 8.280 nan 0.000 0.282 185 L N 3.112 124.329 121.223 -0.011 0.000 2.408 185 L HA 0.038 4.378 4.340 -0.000 0.000 0.215 185 L C 1.248 178.135 176.870 0.029 0.000 1.081 185 L CA 0.856 55.675 54.840 -0.035 0.000 0.840 185 L CB -0.021 42.024 42.059 -0.024 0.000 1.002 185 L HN 0.791 nan 8.230 nan 0.000 0.468 186 D N -0.188 120.273 120.400 0.101 0.000 3.287 186 D HA -0.367 4.273 4.640 -0.000 0.000 0.177 186 D C 0.487 176.784 176.300 -0.005 0.000 1.205 186 D CA 2.037 56.104 54.000 0.111 0.000 1.054 186 D CB -0.465 40.423 40.800 0.147 0.000 0.550 186 D HN 0.131 nan 8.370 nan 0.000 0.595 187 D N -0.603 119.686 120.400 -0.185 0.000 2.427 187 D HA 0.162 4.802 4.640 -0.000 0.000 0.224 187 D C 0.775 176.958 176.300 -0.194 0.000 1.157 187 D CA 0.149 53.972 54.000 -0.294 0.000 0.828 187 D CB 0.150 40.517 40.800 -0.721 0.000 0.974 187 D HN 0.209 nan 8.370 nan 0.000 0.498 188 K N -0.774 119.558 120.400 -0.114 0.000 2.288 188 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 188 K C 1.817 178.384 176.600 -0.056 0.000 1.048 188 K CA 0.303 56.542 56.287 -0.080 0.000 0.956 188 K CB 0.428 32.887 32.500 -0.069 0.000 0.746 188 K HN 0.033 nan 8.250 nan 0.000 0.461 189 V N 1.133 121.020 119.914 -0.045 0.000 2.287 189 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 189 V C 1.958 178.047 176.094 -0.008 0.000 1.053 189 V CA 2.212 64.498 62.300 -0.024 0.000 1.027 189 V CB -0.444 31.371 31.823 -0.014 0.000 0.646 189 V HN 0.299 nan 8.190 nan 0.000 0.447 190 S N -0.296 115.399 115.700 -0.009 0.000 2.406 190 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 190 S C 1.988 176.611 174.600 0.038 0.000 1.020 190 S CA 1.230 59.445 58.200 0.025 0.000 0.965 190 S CB -0.225 62.996 63.200 0.036 0.000 0.798 190 S HN 0.387 nan 8.310 nan 0.000 0.488 191 V N 2.466 122.385 119.914 0.008 0.000 2.287 191 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 191 V C 2.818 178.924 176.094 0.021 0.000 1.053 191 V CA 1.811 64.122 62.300 0.018 0.000 1.027 191 V CB -1.382 30.434 31.823 -0.012 0.000 0.646 191 V HN 0.573 nan 8.190 nan 0.000 0.447 192 A N -0.075 122.747 122.820 0.003 0.000 1.877 192 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 192 A C 2.195 179.809 177.584 0.051 0.000 1.186 192 A CA 1.990 54.033 52.037 0.010 0.000 0.620 192 A CB -0.572 18.425 19.000 -0.005 0.000 0.822 192 A HN 0.504 nan 8.150 nan 0.000 0.443 193 I N -0.095 120.507 120.570 0.053 0.000 2.163 193 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 193 I C 2.401 178.582 176.117 0.106 0.000 1.085 193 I CA 1.402 62.749 61.300 0.078 0.000 1.347 193 I CB -0.454 37.593 38.000 0.079 0.000 1.044 193 I HN 0.317 nan 8.210 nan 0.000 0.408 194 L N -0.333 120.960 121.223 0.117 0.000 2.046 194 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 194 L C 2.580 179.471 176.870 0.035 0.000 1.077 194 L CA 0.910 55.828 54.840 0.131 0.000 0.747 194 L CB -0.626 41.563 42.059 0.218 0.000 0.896 194 L HN 0.269 nan 8.230 nan 0.000 0.432 195 L N -0.010 121.264 121.223 0.084 0.000 2.046 195 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 195 L C 2.612 179.632 176.870 0.251 0.000 1.077 195 L CA 1.700 56.652 54.840 0.187 0.000 0.747 195 L CB -0.978 41.183 42.059 0.170 0.000 0.896 195 L HN 0.181 nan 8.230 nan 0.000 0.432 196 K N -0.832 119.667 120.400 0.163 0.000 2.155 196 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 196 K C 2.031 178.656 176.600 0.041 0.000 1.052 196 K CA 0.670 57.026 56.287 0.115 0.000 0.948 196 K CB -0.626 31.939 32.500 0.109 0.000 0.728 196 K HN 0.173 nan 8.250 nan 0.000 0.448 197 L N 1.439 122.698 121.223 0.061 0.000 2.017 197 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 197 L C 2.050 178.898 176.870 -0.037 0.000 1.073 197 L CA 1.426 56.305 54.840 0.066 0.000 0.745 197 L CB -0.442 41.700 42.059 0.139 0.000 0.894 197 L HN 0.020 nan 8.230 nan 0.000 0.432 198 I N -0.443 120.045 120.570 -0.137 0.000 2.179 198 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 198 I C 2.487 178.483 176.117 -0.202 0.000 1.088 198 I CA 1.494 62.677 61.300 -0.194 0.000 1.357 198 I CB -0.372 37.537 38.000 -0.153 0.000 1.051 198 I HN 0.230 nan 8.210 nan 0.000 0.409 199 K N 1.194 121.383 120.400 -0.352 0.000 2.103 199 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 199 K C 2.212 178.570 176.600 -0.402 0.000 1.048 199 K CA 1.545 57.387 56.287 -0.743 0.000 0.930 199 K CB -0.285 31.642 32.500 -0.956 0.000 0.716 199 K HN 0.148 nan 8.250 nan 0.000 0.444 200 R N 0.159 120.527 120.500 -0.220 0.000 2.075 200 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 200 R C 2.154 178.406 176.300 -0.080 0.000 1.126 200 R CA 1.334 57.347 56.100 -0.146 0.000 0.963 200 R CB -0.330 29.918 30.300 -0.086 0.000 0.858 200 R HN 0.225 nan 8.270 nan 0.000 0.435 201 L N 0.745 121.950 121.223 -0.029 0.000 2.129 201 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 201 L C 2.843 179.675 176.870 -0.064 0.000 1.087 201 L CA 1.756 56.595 54.840 -0.001 0.000 0.757 201 L CB -0.553 41.508 42.059 0.003 0.000 0.896 201 L HN 0.436 nan 8.230 nan 0.000 0.434 202 Q N 0.069 119.785 119.800 -0.139 0.000 1.984 202 Q HA -0.179 4.161 4.340 -0.000 0.000 0.196 202 Q C 1.799 177.705 176.000 -0.156 0.000 0.975 202 Q CA 1.492 57.199 55.803 -0.160 0.000 0.827 202 Q CB 0.108 28.701 28.738 -0.243 0.000 0.894 202 Q HN 0.413 nan 8.270 nan 0.000 0.438 203 D N 1.049 121.328 120.400 -0.203 0.000 2.160 203 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 203 D C 1.410 177.641 176.300 -0.115 0.000 1.003 203 D CA 1.734 55.633 54.000 -0.168 0.000 0.846 203 D CB -0.322 40.363 40.800 -0.192 0.000 0.949 203 D HN 0.444 nan 8.370 nan 0.000 0.446 204 E N 0.164 120.304 120.200 -0.099 0.000 2.511 204 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 204 E C 0.028 176.604 176.600 -0.040 0.000 1.066 204 E CA -0.077 56.284 56.400 -0.065 0.000 0.871 204 E CB -0.215 29.453 29.700 -0.054 0.000 0.863 204 E HN 0.155 nan 8.360 nan 0.000 0.520 205 N N 0.454 119.125 118.700 -0.049 0.000 2.725 205 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 205 N C -0.814 174.683 175.510 -0.022 0.000 1.031 205 N CA 0.720 53.746 53.050 -0.040 0.000 0.720 205 N CB -1.270 37.193 38.487 -0.041 0.000 0.930 205 N HN 0.148 nan 8.380 nan 0.000 0.543 206 V N -1.527 118.382 119.914 -0.007 0.000 2.834 206 V HA 0.838 4.958 4.120 -0.000 0.000 0.313 206 V C 0.447 176.529 176.094 -0.021 0.000 1.060 206 V CA -0.136 62.167 62.300 0.005 0.000 0.989 206 V CB 2.055 33.917 31.823 0.066 0.000 1.041 206 V HN 0.236 nan 8.190 nan 0.000 0.459 207 T N 6.189 120.719 114.554 -0.039 0.000 2.770 207 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 207 T C -0.100 174.542 174.700 -0.097 0.000 0.988 207 T CA -0.292 61.770 62.100 -0.064 0.000 0.957 207 T CB 0.870 69.696 68.868 -0.069 0.000 0.930 207 T HN 0.702 nan 8.240 nan 0.000 0.443 208 L N 6.069 127.231 121.223 -0.100 0.000 2.490 208 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 208 L C -0.718 176.033 176.870 -0.198 0.000 1.201 208 L CA -1.427 53.334 54.840 -0.131 0.000 0.869 208 L CB 0.791 42.797 42.059 -0.090 0.000 1.123 208 L HN 0.461 nan 8.230 nan 0.000 0.484 209 P HA -0.115 nan 4.420 nan 0.000 0.222 209 P C -0.530 176.313 177.300 -0.761 0.000 1.153 209 P CA 1.287 64.076 63.100 -0.518 0.000 0.798 209 P CB 0.224 31.560 31.700 -0.606 0.000 0.796 210 Y N -1.398 118.814 120.300 -0.147 0.000 2.499 210 Y HA 0.333 4.883 4.550 -0.000 0.000 0.347 210 Y C 0.819 176.574 175.900 -0.240 0.000 0.987 210 Y CA -1.085 56.917 58.100 -0.163 0.000 1.044 210 Y CB 0.700 39.071 38.460 -0.150 0.000 1.245 210 Y HN -0.430 nan 8.280 nan 0.000 0.461 211 T N 2.439 116.884 114.554 -0.181 0.000 2.871 211 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 211 T C -0.202 174.190 174.700 -0.515 0.000 0.998 211 T CA 0.433 62.262 62.100 -0.452 0.000 1.162 211 T CB -0.194 68.177 68.868 -0.829 0.000 0.947 211 T HN 0.566 nan 8.240 nan 0.000 0.536 212 T N 4.707 118.987 114.554 -0.457 0.000 2.841 212 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 212 T C -0.524 173.860 174.700 -0.528 0.000 0.991 212 T CA -0.789 61.030 62.100 -0.469 0.000 0.966 212 T CB 0.711 69.365 68.868 -0.356 0.000 0.962 212 T HN 0.535 nan 8.240 nan 0.000 0.438 213 H N 2.328 121.227 119.070 -0.285 0.000 2.467 213 H HA 0.390 4.946 4.556 -0.000 0.000 0.326 213 H C -0.934 174.188 175.328 -0.343 0.000 1.094 213 H CA -0.614 55.345 56.048 -0.148 0.000 1.253 213 H CB 0.952 30.669 29.762 -0.075 0.000 1.439 213 H HN 0.456 nan 8.280 nan 0.000 0.479 214 F N 2.985 122.993 119.950 0.097 0.000 2.402 214 F HA 0.161 4.688 4.527 -0.000 0.000 0.355 214 F C 0.056 175.886 175.800 0.049 0.000 1.123 214 F CA -0.956 57.078 58.000 0.058 0.000 1.021 214 F CB 1.084 40.123 39.000 0.065 0.000 1.160 214 F HN 0.274 nan 8.300 nan 0.000 0.451 215 L N 5.758 127.066 121.223 0.142 0.000 2.276 215 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 215 L C -0.989 175.945 176.870 0.107 0.000 1.024 215 L CA -0.366 54.527 54.840 0.089 0.000 0.826 215 L CB 0.412 42.476 42.059 0.009 0.000 1.211 215 L HN 0.372 nan 8.230 nan 0.000 0.422 216 I N 5.043 125.677 120.570 0.106 0.000 2.276 216 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 216 I C 0.764 176.936 176.117 0.092 0.000 1.109 216 I CA 0.009 61.368 61.300 0.099 0.000 1.229 216 I CB -0.099 37.946 38.000 0.076 0.000 1.452 216 I HN 0.801 nan 8.210 nan 0.000 0.497 217 S N 4.722 120.491 115.700 0.115 0.000 2.624 217 S HA 0.321 4.791 4.470 -0.000 0.000 0.263 217 S C 0.618 175.286 174.600 0.113 0.000 1.287 217 S CA -0.390 57.876 58.200 0.110 0.000 0.990 217 S CB 1.050 64.325 63.200 0.126 0.000 0.950 217 S HN 0.750 nan 8.310 nan 0.000 0.561 218 N N -0.371 118.377 118.700 0.081 0.000 2.143 218 N HA 0.175 4.915 4.740 -0.000 0.000 0.229 218 N C -0.346 175.190 175.510 0.043 0.000 1.294 218 N CA -0.581 52.505 53.050 0.061 0.000 0.883 218 N CB 0.346 38.853 38.487 0.033 0.000 1.148 218 N HN 0.473 nan 8.380 nan 0.000 0.511 219 N N 1.134 119.856 118.700 0.036 0.000 2.620 219 N HA 0.049 4.789 4.740 -0.000 0.000 0.277 219 N C -1.570 173.925 175.510 -0.024 0.000 1.726 219 N CA 0.147 53.203 53.050 0.011 0.000 0.840 219 N CB 0.869 39.371 38.487 0.025 0.000 1.379 219 N HN 0.441 nan 8.380 nan 0.000 0.506 229 N N 0.713 119.349 118.700 -0.106 0.000 3.158 229 N HA -0.085 4.655 4.740 -0.000 0.000 0.245 229 N C -0.965 174.427 175.510 -0.197 0.000 1.123 229 N CA 0.469 53.453 53.050 -0.110 0.000 0.791 229 N CB -0.954 37.499 38.487 -0.057 0.000 1.117 229 N HN 0.401 nan 8.380 nan 0.000 0.545 230 I N 1.995 122.382 120.570 -0.305 0.000 2.312 230 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 230 I C -1.653 174.327 176.117 -0.228 0.000 1.031 230 I CA -2.517 58.591 61.300 -0.319 0.000 1.293 230 I CB -0.484 37.220 38.000 -0.493 0.000 1.403 230 I HN -0.126 nan 8.210 nan 0.000 0.484 231 P HA 0.163 nan 4.420 nan 0.000 0.266 231 P C 1.119 178.339 177.300 -0.134 0.000 1.195 231 P CA 0.151 63.148 63.100 -0.171 0.000 0.768 231 P CB 0.527 32.123 31.700 -0.174 0.000 0.838 232 E N 2.629 122.771 120.200 -0.096 0.000 2.273 232 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 232 E C 1.164 177.701 176.600 -0.106 0.000 1.002 232 E CA 1.454 57.817 56.400 -0.062 0.000 0.828 232 E CB -0.807 28.873 29.700 -0.033 0.000 0.747 232 E HN 0.741 nan 8.360 nan 0.000 0.491 233 E N 0.391 120.454 120.200 -0.228 0.000 2.419 233 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 233 E C -0.231 176.245 176.600 -0.206 0.000 1.040 233 E CA 0.028 56.263 56.400 -0.274 0.000 0.900 233 E CB -0.501 28.957 29.700 -0.403 0.000 1.054 233 E HN 0.247 nan 8.360 nan 0.000 0.462 234 T N 1.058 115.551 114.554 -0.101 0.000 2.834 234 T HA 0.163 4.513 4.350 -0.000 0.000 0.298 234 T C 1.077 175.762 174.700 -0.025 0.000 0.966 234 T CA -0.243 61.860 62.100 0.005 0.000 1.141 234 T CB 1.915 70.790 68.868 0.013 0.000 0.905 234 T HN -0.061 nan 8.240 nan 0.000 0.535 235 V N 2.533 122.419 119.914 -0.048 0.000 3.212 235 V HA 0.207 4.327 4.120 -0.000 0.000 0.244 235 V C 0.804 176.841 176.094 -0.095 0.000 1.151 235 V CA 0.801 63.050 62.300 -0.084 0.000 1.119 235 V CB 0.237 31.979 31.823 -0.136 0.000 0.838 235 V HN 0.778 nan 8.190 nan 0.000 0.470 236 E N -0.850 119.306 120.200 -0.074 0.000 2.293 236 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 236 E C -1.927 174.695 176.600 0.037 0.000 0.879 236 E CA -0.655 55.725 56.400 -0.034 0.000 0.756 236 E CB 2.762 32.470 29.700 0.014 0.000 1.208 236 E HN 0.189 nan 8.360 nan 0.000 0.428 237 Y N 3.047 123.272 120.300 -0.126 0.000 2.329 237 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 237 Y C -1.859 174.033 175.900 -0.014 0.000 0.992 237 Y CA -1.070 56.974 58.100 -0.093 0.000 1.151 237 Y CB 0.885 39.200 38.460 -0.242 0.000 1.150 237 Y HN 0.422 nan 8.280 nan 0.000 0.450 238 L N 6.388 127.660 121.223 0.082 0.000 2.298 238 L HA 0.864 5.204 4.340 -0.000 0.000 0.284 238 L C -0.659 176.272 176.870 0.101 0.000 1.013 238 L CA -0.451 54.433 54.840 0.073 0.000 0.824 238 L CB 0.946 42.943 42.059 -0.105 0.000 1.221 238 L HN 0.737 nan 8.230 nan 0.000 0.418 239 A N 5.155 128.125 122.820 0.250 0.000 2.366 239 A HA 0.610 4.930 4.320 -0.000 0.000 0.272 239 A C -0.593 177.064 177.584 0.121 0.000 1.135 239 A CA -0.431 51.750 52.037 0.240 0.000 0.804 239 A CB 0.379 19.574 19.000 0.324 0.000 1.064 239 A HN 0.552 nan 8.150 nan 0.000 0.499 240 V N 3.873 123.858 119.914 0.119 0.000 2.347 240 V HA 0.565 4.685 4.120 -0.000 0.000 0.280 240 V C -0.282 175.878 176.094 0.110 0.000 1.021 240 V CA -0.240 62.120 62.300 0.099 0.000 0.847 240 V CB 0.773 32.654 31.823 0.098 0.000 0.990 240 V HN 1.038 nan 8.190 nan 0.000 0.444 244 A N 0.338 123.114 122.820 -0.072 0.000 2.425 244 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 244 A C 1.344 178.964 177.584 0.060 0.000 1.084 244 A CA -0.431 51.595 52.037 -0.017 0.000 0.781 244 A CB 0.388 19.389 19.000 0.001 0.000 1.019 244 A HN 0.826 nan 8.150 nan 0.000 0.490 245 L N 1.831 123.098 121.223 0.073 0.000 2.376 245 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 245 L C 1.644 178.579 176.870 0.109 0.000 1.133 245 L CA 1.367 56.279 54.840 0.120 0.000 0.816 245 L CB -1.477 40.638 42.059 0.093 0.000 0.933 245 L HN 1.206 nan 8.230 nan 0.000 0.449 252 D N 2.147 122.574 120.400 0.044 0.000 2.349 252 D HA 0.281 4.921 4.640 -0.000 0.000 0.232 252 D C 0.368 176.637 176.300 -0.051 0.000 1.071 252 D CA -0.573 53.454 54.000 0.045 0.000 0.832 252 D CB 0.932 41.787 40.800 0.092 0.000 1.086 252 D HN 0.660 nan 8.370 nan 0.000 0.504 253 E N 3.014 123.042 120.200 -0.286 0.000 2.423 253 E HA 0.035 4.385 4.350 -0.000 0.000 0.198 253 E C -0.174 176.061 176.600 -0.609 0.000 1.038 253 E CA -0.201 55.954 56.400 -0.407 0.000 1.011 253 E CB -0.059 29.444 29.700 -0.328 0.000 1.118 253 E HN 0.508 nan 8.360 nan 0.000 0.451 254 Y N 0.781 121.148 120.300 0.113 0.000 2.588 254 Y HA 0.179 4.729 4.550 -0.000 0.000 0.247 254 Y C 0.650 176.646 175.900 0.159 0.000 1.157 254 Y CA -0.337 57.839 58.100 0.126 0.000 1.215 254 Y CB 1.167 39.656 38.460 0.048 0.000 1.245 254 Y HN 0.071 nan 8.280 nan 0.000 0.534 255 T N -3.008 111.661 114.554 0.191 0.000 2.864 255 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 255 T C -1.024 173.749 174.700 0.122 0.000 1.166 255 T CA -0.930 61.225 62.100 0.091 0.000 1.007 255 T CB 1.768 70.642 68.868 0.010 0.000 1.219 255 T HN -0.166 nan 8.240 nan 0.000 0.506 256 V N 1.215 121.203 119.914 0.124 0.000 2.546 256 V HA 0.615 4.735 4.120 -0.000 0.000 0.284 256 V C 0.230 176.408 176.094 0.140 0.000 1.050 256 V CA -0.187 62.199 62.300 0.144 0.000 0.981 256 V CB 1.365 33.282 31.823 0.156 0.000 0.990 256 V HN 1.119 nan 8.190 nan 0.000 0.474 257 S N 6.779 122.560 115.700 0.136 0.000 2.457 257 S HA 0.602 5.072 4.470 -0.000 0.000 0.289 257 S C -0.555 174.105 174.600 0.100 0.000 1.163 257 S CA -0.665 57.627 58.200 0.152 0.000 1.078 257 S CB 0.255 63.594 63.200 0.232 0.000 0.987 257 S HN 0.599 nan 8.310 nan 0.000 0.482 258 I N 4.467 125.063 120.570 0.043 0.000 2.355 258 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 258 I C 0.025 176.040 176.117 -0.170 0.000 0.999 258 I CA -0.656 60.609 61.300 -0.059 0.000 1.163 258 I CB 1.293 39.263 38.000 -0.051 0.000 1.316 258 I HN 0.552 nan 8.210 nan 0.000 0.454 259 C N 5.572 124.669 119.300 -0.338 0.000 2.499 259 C HA 0.514 4.974 4.460 -0.000 0.000 0.386 259 C C 1.556 176.384 174.990 -0.271 0.000 1.293 259 C CA -0.184 58.503 59.018 -0.550 0.000 1.884 259 C CB 0.120 27.343 27.740 -0.861 0.000 2.509 259 C HN 0.939 nan 8.230 nan 0.000 0.566 260 A N 4.890 127.621 122.820 -0.148 0.000 2.169 260 A HA 0.312 4.632 4.320 -0.000 0.000 0.210 260 A C 0.641 178.279 177.584 0.089 0.000 1.168 260 A CA 0.497 52.539 52.037 0.008 0.000 0.813 260 A CB 0.064 19.063 19.000 -0.002 0.000 0.861 260 A HN 0.847 nan 8.150 nan 0.000 0.481 261 K N 0.112 120.549 120.400 0.061 0.000 2.589 261 K HA 0.330 4.650 4.320 -0.000 0.000 0.265 261 K C -2.316 174.314 176.600 0.050 0.000 0.935 261 K CA -0.232 56.100 56.287 0.075 0.000 0.850 261 K CB 1.162 33.653 32.500 -0.016 0.000 1.372 261 K HN 0.229 nan 8.250 nan 0.000 0.420 262 D N 0.247 120.688 120.400 0.068 0.000 2.846 262 D HA 0.171 4.811 4.640 -0.000 0.000 0.273 262 D C 0.687 176.990 176.300 0.004 0.000 1.145 262 D CA -0.074 53.965 54.000 0.066 0.000 1.091 262 D CB 0.539 41.428 40.800 0.150 0.000 1.364 262 D HN 0.339 nan 8.370 nan 0.000 0.613 263 S N -1.218 114.491 115.700 0.014 0.000 2.515 263 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 263 S C 1.465 176.045 174.600 -0.034 0.000 0.987 263 S CA 0.964 59.169 58.200 0.008 0.000 0.936 263 S CB -0.903 62.326 63.200 0.049 0.000 0.766 263 S HN 0.560 nan 8.310 nan 0.000 0.528 264 S N 0.184 115.839 115.700 -0.076 0.000 2.575 264 S HA 0.548 5.018 4.470 -0.000 0.000 0.215 264 S C 0.969 175.463 174.600 -0.175 0.000 0.966 264 S CA 0.090 58.215 58.200 -0.124 0.000 0.911 264 S CB -0.600 62.508 63.200 -0.153 0.000 0.780 264 S HN 1.497 nan 8.310 nan 0.000 0.514 265 G N 0.845 109.545 108.800 -0.167 0.000 2.423 265 G HA2 0.130 4.090 3.960 -0.000 0.000 0.684 265 G HA3 0.130 4.090 3.960 -0.000 0.000 0.684 265 G C -3.483 171.280 174.900 -0.229 0.000 1.309 265 G CA -0.998 43.998 45.100 -0.174 0.000 0.950 265 G HN 0.197 nan 8.290 nan 0.000 0.587 266 P HA 0.334 nan 4.420 nan 0.000 0.268 266 P C -0.436 176.749 177.300 -0.191 0.000 1.208 266 P CA 0.170 63.193 63.100 -0.129 0.000 0.777 266 P CB 0.187 31.814 31.700 -0.122 0.000 0.875 267 Y N 0.025 120.309 120.300 -0.026 0.000 2.354 267 Y HA 0.133 4.683 4.550 -0.000 0.000 0.322 267 Y C 1.599 177.560 175.900 0.102 0.000 1.253 267 Y CA -0.070 58.054 58.100 0.040 0.000 1.272 267 Y CB 0.369 38.847 38.460 0.031 0.000 1.255 267 Y HN 0.403 nan 8.280 nan 0.000 0.500 268 H N 3.544 122.770 119.070 0.261 0.000 3.216 268 H HA -0.181 4.375 4.556 -0.000 0.000 0.283 268 H C 0.443 175.911 175.328 0.232 0.000 0.921 268 H CA 0.977 57.143 56.048 0.196 0.000 1.419 268 H CB 0.024 29.886 29.762 0.167 0.000 1.460 268 H HN 0.971 nan 8.280 nan 0.000 0.553 269 Y N 4.800 124.944 120.300 -0.259 0.000 2.089 269 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 269 Y C 2.318 178.214 175.900 -0.007 0.000 1.139 269 Y CA 1.298 59.335 58.100 -0.105 0.000 1.123 269 Y CB -0.078 38.296 38.460 -0.144 0.000 0.980 269 Y HN 0.760 nan 8.280 nan 0.000 0.493 270 A N 0.256 123.029 122.820 -0.079 0.000 1.948 270 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 270 A C 2.048 179.729 177.584 0.162 0.000 1.177 270 A CA 1.923 53.954 52.037 -0.011 0.000 0.636 270 A CB -1.140 17.928 19.000 0.114 0.000 0.815 270 A HN 0.576 nan 8.150 nan 0.000 0.449 271 L N -0.122 121.352 121.223 0.418 0.000 2.156 271 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 271 L C 2.380 179.354 176.870 0.173 0.000 1.095 271 L CA 2.267 57.256 54.840 0.249 0.000 0.770 271 L CB -0.724 41.442 42.059 0.179 0.000 0.914 271 L HN 0.519 nan 8.230 nan 0.000 0.439 272 R N -0.289 120.308 120.500 0.162 0.000 2.075 272 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 272 R C 2.181 178.495 176.300 0.023 0.000 1.126 272 R CA 1.334 57.482 56.100 0.081 0.000 0.963 272 R CB -0.168 30.217 30.300 0.143 0.000 0.858 272 R HN 0.333 nan 8.270 nan 0.000 0.435 273 K N -0.414 119.983 120.400 -0.005 0.000 2.147 273 K HA -0.205 4.114 4.320 -0.000 0.000 0.205 273 K C 2.094 178.686 176.600 -0.012 0.000 1.049 273 K CA 1.410 57.655 56.287 -0.070 0.000 0.936 273 K CB -0.348 32.028 32.500 -0.208 0.000 0.722 273 K HN 0.463 nan 8.250 nan 0.000 0.446 274 H N 0.759 119.796 119.070 -0.056 0.000 2.357 274 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 274 H C 2.031 177.334 175.328 -0.042 0.000 1.082 274 H CA 1.117 57.148 56.048 -0.028 0.000 1.342 274 H CB 0.174 29.950 29.762 0.024 0.000 1.389 274 H HN 0.097 nan 8.280 nan 0.000 0.511 275 L N 0.175 121.324 121.223 -0.124 0.000 2.093 275 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 275 L C 2.779 179.477 176.870 -0.286 0.000 1.085 275 L CA 0.489 55.193 54.840 -0.228 0.000 0.755 275 L CB -0.127 41.820 42.059 -0.186 0.000 0.904 275 L HN 0.118 nan 8.230 nan 0.000 0.435 276 V N -0.556 119.184 119.914 -0.289 0.000 2.407 276 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 276 V C 2.511 178.372 176.094 -0.390 0.000 1.055 276 V CA 1.438 63.449 62.300 -0.481 0.000 1.049 276 V CB -0.429 31.178 31.823 -0.361 0.000 0.662 276 V HN 0.409 nan 8.190 nan 0.000 0.455 277 E N 0.183 120.241 120.200 -0.236 0.000 2.077 277 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 277 E C 2.224 178.714 176.600 -0.184 0.000 0.989 277 E CA 1.131 57.431 56.400 -0.166 0.000 0.800 277 E CB -0.388 29.260 29.700 -0.087 0.000 0.746 277 E HN 0.512 nan 8.360 nan 0.000 0.452 278 L N 0.469 121.545 121.223 -0.245 0.000 2.042 278 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 278 L C 2.531 179.326 176.870 -0.125 0.000 1.076 278 L CA 1.265 55.994 54.840 -0.184 0.000 0.749 278 L CB -0.561 41.377 42.059 -0.202 0.000 0.893 278 L HN 0.069 nan 8.230 nan 0.000 0.432 279 A N -0.025 122.689 122.820 -0.177 0.000 1.902 279 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 279 A C 2.340 179.893 177.584 -0.051 0.000 1.181 279 A CA 1.792 53.767 52.037 -0.104 0.000 0.623 279 A CB -0.329 18.535 19.000 -0.226 0.000 0.818 279 A HN 0.332 nan 8.150 nan 0.000 0.443 280 K N -1.186 119.149 120.400 -0.108 0.000 2.031 280 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 280 K C 2.124 178.593 176.600 -0.218 0.000 1.049 280 K CA 1.619 57.858 56.287 -0.079 0.000 0.939 280 K CB -0.403 32.066 32.500 -0.051 0.000 0.717 280 K HN 0.419 nan 8.250 nan 0.000 0.438 281 T N 1.590 116.042 114.554 -0.169 0.000 2.759 281 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 281 T C 1.240 175.820 174.700 -0.200 0.000 1.042 281 T CA 1.193 63.193 62.100 -0.167 0.000 1.140 281 T CB -0.123 68.703 68.868 -0.071 0.000 0.864 281 T HN 0.244 nan 8.240 nan 0.000 0.455 282 N N 0.292 118.927 118.700 -0.108 0.000 2.230 282 N HA 0.006 4.746 4.740 -0.000 0.000 0.202 282 N C -0.663 174.933 175.510 0.143 0.000 1.119 282 N CA 0.035 53.115 53.050 0.050 0.000 0.851 282 N CB 0.216 38.762 38.487 0.098 0.000 0.990 282 N HN 0.529 nan 8.380 nan 0.000 0.497 283 H N 0.030 119.156 119.070 0.092 0.000 2.692 283 H HA -0.141 4.415 4.556 -0.000 0.000 0.316 283 H C -0.109 175.304 175.328 0.142 0.000 1.176 283 H CA 0.583 56.694 56.048 0.104 0.000 1.142 283 H CB -2.028 27.787 29.762 0.088 0.000 1.475 283 H HN 0.335 nan 8.280 nan 0.000 0.423 284 I N 1.776 122.465 120.570 0.198 0.000 2.331 284 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 284 I C 0.872 177.008 176.117 0.033 0.000 0.998 284 I CA -0.414 61.012 61.300 0.211 0.000 1.267 284 I CB 1.219 39.347 38.000 0.214 0.000 1.386 284 I HN -0.015 nan 8.210 nan 0.000 0.476 285 E N 6.780 126.706 120.200 -0.457 0.000 2.376 285 E HA 0.151 4.501 4.350 -0.000 0.000 0.266 285 E C -0.996 175.469 176.600 -0.224 0.000 1.009 285 E CA 0.235 56.374 56.400 -0.435 0.000 0.902 285 E CB 0.704 30.020 29.700 -0.640 0.000 0.972 285 E HN 0.469 nan 8.360 nan 0.000 0.439 286 Y N -0.259 119.956 120.300 -0.141 0.000 2.644 286 Y HA 0.757 5.307 4.550 -0.000 0.000 0.338 286 Y C -0.922 174.961 175.900 -0.028 0.000 1.119 286 Y CA -1.523 56.537 58.100 -0.065 0.000 1.060 286 Y CB 1.503 39.936 38.460 -0.044 0.000 1.294 286 Y HN 0.161 nan 8.280 nan 0.000 0.472 287 K N 0.868 121.353 120.400 0.142 0.000 2.501 287 K HA 0.651 4.971 4.320 -0.000 0.000 0.252 287 K C -2.128 174.588 176.600 0.193 0.000 0.934 287 K CA -0.655 55.672 56.287 0.066 0.000 0.797 287 K CB 2.400 34.921 32.500 0.035 0.000 1.270 287 K HN 0.704 nan 8.250 nan 0.000 0.431 288 V N 4.077 124.096 119.914 0.175 0.000 2.406 288 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 288 V C -0.537 175.580 176.094 0.038 0.000 1.043 288 V CA -0.357 62.011 62.300 0.113 0.000 0.915 288 V CB 1.297 33.203 31.823 0.139 0.000 0.988 288 V HN 0.704 nan 8.190 nan 0.000 0.466 289 D N 3.462 123.839 120.400 -0.038 0.000 2.601 289 D HA 0.558 5.198 4.640 -0.000 0.000 0.230 289 D C -0.841 175.358 176.300 -0.169 0.000 1.106 289 D CA -0.365 53.599 54.000 -0.060 0.000 0.873 289 D CB 2.821 43.619 40.800 -0.003 0.000 1.515 289 D HN 0.265 nan 8.370 nan 0.000 0.468 290 I N 2.187 122.717 120.570 -0.066 0.000 2.321 290 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 290 I C -0.716 175.444 176.117 0.072 0.000 0.998 290 I CA -0.476 60.788 61.300 -0.060 0.000 1.227 290 I CB 0.591 38.588 38.000 -0.005 0.000 1.368 290 I HN 0.109 nan 8.210 nan 0.000 0.466 291 Y N 7.469 127.766 120.300 -0.006 0.000 2.504 291 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 291 Y C -1.719 174.158 175.900 -0.039 0.000 0.974 291 Y CA -3.292 54.779 58.100 -0.048 0.000 1.232 291 Y CB 0.124 38.485 38.460 -0.165 0.000 1.108 291 Y HN 0.507 nan 8.280 nan 0.000 0.509 292 P HA -0.134 nan 4.420 nan 0.000 0.231 292 P C -0.477 176.926 177.300 0.171 0.000 1.158 292 P CA 1.062 64.240 63.100 0.130 0.000 0.763 292 P CB -0.309 31.462 31.700 0.117 0.000 0.805 293 Y N -2.789 117.590 120.300 0.132 0.000 2.328 293 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 293 Y C 0.974 176.963 175.900 0.149 0.000 1.008 293 Y CA -2.340 55.833 58.100 0.122 0.000 1.129 293 Y CB -0.506 38.032 38.460 0.129 0.000 1.185 293 Y HN -0.009 nan 8.280 nan 0.000 0.476 304 A N -0.272 122.421 122.820 -0.212 0.000 2.269 304 A HA 0.974 5.294 4.320 -0.000 0.000 0.319 304 A C 1.320 178.847 177.584 -0.094 0.000 1.110 304 A CA 0.405 52.375 52.037 -0.111 0.000 0.847 304 A CB 1.095 20.031 19.000 -0.107 0.000 1.161 304 A HN 2.627 nan 8.150 nan 0.000 0.497 305 G N -1.244 107.497 108.800 -0.099 0.000 3.345 305 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.199 305 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.199 305 G C -0.132 174.540 174.900 -0.380 0.000 1.057 305 G CA -0.340 44.592 45.100 -0.280 0.000 0.865 305 G HN 0.556 nan 8.290 nan 0.000 0.449 306 F N 2.130 122.106 119.950 0.044 0.000 2.404 306 F HA 0.585 5.112 4.527 -0.000 0.000 0.339 306 F C 0.085 175.917 175.800 0.054 0.000 1.105 306 F CA -0.807 57.223 58.000 0.051 0.000 1.087 306 F CB 1.572 40.614 39.000 0.070 0.000 1.143 306 F HN -0.033 nan 8.300 nan 0.000 0.491 307 D N 3.112 123.625 120.400 0.188 0.000 2.374 307 D HA 0.442 5.082 4.640 -0.000 0.000 0.240 307 D C -1.066 175.279 176.300 0.074 0.000 1.229 307 D CA 0.382 54.445 54.000 0.105 0.000 0.895 307 D CB 0.409 41.246 40.800 0.062 0.000 1.046 307 D HN 0.274 nan 8.370 nan 0.000 0.498 308 V N 3.820 123.759 119.914 0.042 0.000 3.036 308 V HA 0.144 4.264 4.120 -0.000 0.000 0.280 308 V C -0.745 175.250 176.094 -0.165 0.000 1.497 308 V CA -1.068 61.191 62.300 -0.068 0.000 0.982 308 V CB 2.321 34.096 31.823 -0.080 0.000 1.171 308 V HN 0.373 nan 8.190 nan 0.000 0.444 309 K N 3.234 123.514 120.400 -0.200 0.000 2.312 309 K HA 0.540 4.859 4.320 -0.000 0.000 0.287 309 K C -0.868 175.626 176.600 -0.178 0.000 1.062 309 K CA -0.356 55.795 56.287 -0.228 0.000 0.934 309 K CB 0.530 32.751 32.500 -0.466 0.000 1.027 309 K HN 0.630 nan 8.250 nan 0.000 0.478 310 H N 0.442 119.594 119.070 0.136 0.000 2.463 310 H HA 0.555 5.111 4.556 -0.000 0.000 0.332 310 H C -0.470 175.045 175.328 0.313 0.000 1.127 310 H CA -0.294 55.895 56.048 0.235 0.000 1.238 310 H CB 1.741 31.630 29.762 0.211 0.000 1.478 310 H HN 0.737 nan 8.280 nan 0.000 0.499 311 A N 2.707 125.710 122.820 0.304 0.000 2.569 311 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 311 A C -1.701 175.761 177.584 -0.204 0.000 1.136 311 A CA -0.745 51.298 52.037 0.010 0.000 0.710 311 A CB 1.591 20.537 19.000 -0.091 0.000 1.303 311 A HN 0.621 nan 8.150 nan 0.000 0.413 312 L N 1.692 122.621 121.223 -0.490 0.000 2.516 312 L HA 0.701 5.041 4.340 -0.000 0.000 0.267 312 L C -1.342 175.385 176.870 -0.238 0.000 0.957 312 L CA -0.641 53.973 54.840 -0.377 0.000 0.860 312 L CB 1.368 43.039 42.059 -0.646 0.000 1.265 312 L HN 0.883 nan 8.230 nan 0.000 0.403 313 I N 1.049 121.568 120.570 -0.084 0.000 3.108 313 I HA 1.058 5.228 4.170 -0.000 0.000 0.312 313 I C -0.321 175.844 176.117 0.080 0.000 1.095 313 I CA -0.612 60.682 61.300 -0.011 0.000 1.000 313 I CB 2.483 40.464 38.000 -0.032 0.000 1.229 313 I HN 0.564 nan 8.210 nan 0.000 0.454 314 G N 0.955 109.823 108.800 0.115 0.000 2.441 314 G HA2 0.617 4.577 3.960 -0.000 0.000 0.294 314 G HA3 0.617 4.577 3.960 -0.000 0.000 0.294 314 G C -1.591 173.368 174.900 0.098 0.000 1.393 314 G CA -0.407 44.754 45.100 0.101 0.000 0.796 314 G HN 1.022 nan 8.290 nan 0.000 0.494 315 A N -0.766 122.096 122.820 0.071 0.000 2.386 315 A HA 0.659 4.979 4.320 -0.000 0.000 0.248 315 A C 1.050 178.662 177.584 0.047 0.000 1.082 315 A CA 0.586 52.661 52.037 0.062 0.000 0.789 315 A CB 0.180 19.205 19.000 0.040 0.000 1.025 315 A HN 2.018 nan 8.150 nan 0.000 0.490 316 G N 0.365 109.190 108.800 0.042 0.000 2.354 316 G HA2 0.443 4.403 3.960 -0.000 0.000 0.266 316 G HA3 0.443 4.403 3.960 -0.000 0.000 0.266 316 G C -0.419 174.470 174.900 -0.019 0.000 1.242 316 G CA -0.049 45.061 45.100 0.016 0.000 0.923 316 G HN 0.586 nan 8.290 nan 0.000 0.476 317 I N 1.453 122.005 120.570 -0.030 0.000 2.607 317 I HA 0.458 4.628 4.170 -0.000 0.000 0.305 317 I C -0.564 175.530 176.117 -0.038 0.000 0.995 317 I CA -1.066 60.212 61.300 -0.037 0.000 1.148 317 I CB 2.274 40.241 38.000 -0.055 0.000 1.323 317 I HN 0.467 nan 8.210 nan 0.000 0.461 318 D N 2.824 123.207 120.400 -0.028 0.000 2.342 318 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 318 D C -0.064 176.224 176.300 -0.019 0.000 1.019 318 D CA 0.083 54.070 54.000 -0.020 0.000 0.864 318 D CB 1.611 42.403 40.800 -0.014 0.000 1.315 318 D HN 0.487 nan 8.370 nan 0.000 0.468 319 S N 0.963 116.653 115.700 -0.015 0.000 3.614 319 S HA -0.226 4.244 4.470 -0.000 0.000 0.360 319 S C -0.066 174.492 174.600 -0.070 0.000 1.023 319 S CA 0.809 59.003 58.200 -0.010 0.000 1.114 319 S CB -1.445 61.789 63.200 0.057 0.000 0.907 319 S HN 0.603 nan 8.310 nan 0.000 0.470 320 S N 0.353 115.972 115.700 -0.134 0.000 2.810 320 S HA -0.017 4.453 4.470 -0.000 0.000 0.329 320 S C 0.803 175.184 174.600 -0.365 0.000 1.231 320 S CA 1.715 59.745 58.200 -0.284 0.000 1.042 320 S CB -0.327 62.625 63.200 -0.414 0.000 0.756 320 S HN 0.894 nan 8.310 nan 0.000 0.504 321 H N 0.608 119.611 119.070 -0.113 0.000 3.641 321 H HA -0.249 4.307 4.556 -0.000 0.000 0.193 321 H C 0.584 175.762 175.328 -0.249 0.000 1.013 321 H CA 0.690 56.643 56.048 -0.158 0.000 1.212 321 H CB -1.824 27.841 29.762 -0.163 0.000 1.089 321 H HN 0.662 nan 8.280 nan 0.000 0.339 322 A N 0.375 123.064 122.820 -0.219 0.000 2.611 322 A HA 0.614 4.934 4.320 -0.000 0.000 0.208 322 A C -0.618 176.505 177.584 -0.769 0.000 1.958 322 A CA -0.200 51.466 52.037 -0.618 0.000 1.718 322 A CB 0.294 18.997 19.000 -0.495 0.000 1.357 322 A HN 0.089 nan 8.150 nan 0.000 0.428 323 F N 1.826 121.757 119.950 -0.032 0.000 2.332 323 F HA 0.538 5.065 4.527 -0.000 0.000 0.368 323 F C 0.045 175.822 175.800 -0.038 0.000 1.110 323 F CA -0.203 57.774 58.000 -0.039 0.000 1.087 323 F CB 1.094 40.066 39.000 -0.046 0.000 1.235 323 F HN 0.303 nan 8.300 nan 0.000 0.470 324 E N 2.977 123.219 120.200 0.070 0.000 2.214 324 E HA 0.696 5.046 4.350 -0.000 0.000 0.274 324 E C -0.514 176.101 176.600 0.026 0.000 0.977 324 E CA -1.064 55.350 56.400 0.023 0.000 0.827 324 E CB 2.282 31.979 29.700 -0.006 0.000 1.130 324 E HN 0.504 nan 8.360 nan 0.000 0.394 325 R N 1.005 121.516 120.500 0.019 0.000 2.643 325 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 325 R C -1.461 174.868 176.300 0.048 0.000 1.037 325 R CA -0.334 55.788 56.100 0.037 0.000 0.894 325 R CB 2.311 32.621 30.300 0.016 0.000 1.238 325 R HN 0.585 nan 8.270 nan 0.000 0.459 326 T N 0.145 114.757 114.554 0.097 0.000 2.731 326 T HA 0.362 4.712 4.350 -0.000 0.000 0.300 326 T C -1.881 172.920 174.700 0.169 0.000 1.283 326 T CA -0.505 61.642 62.100 0.079 0.000 1.005 326 T CB 1.202 70.081 68.868 0.017 0.000 1.420 326 T HN 0.588 nan 8.240 nan 0.000 0.503 327 H N 0.667 119.696 119.070 -0.069 0.000 2.679 327 H HA 0.365 4.921 4.556 -0.000 0.000 0.367 327 H C 0.925 176.190 175.328 -0.104 0.000 1.162 327 H CA -0.142 55.803 56.048 -0.172 0.000 1.181 327 H CB 2.312 31.873 29.762 -0.334 0.000 1.693 327 H HN 0.902 nan 8.280 nan 0.000 0.538 328 E N 0.912 120.648 120.200 -0.774 0.000 2.153 328 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 328 E C 1.613 178.134 176.600 -0.131 0.000 0.988 328 E CA 1.668 57.846 56.400 -0.371 0.000 0.811 328 E CB 0.006 29.473 29.700 -0.389 0.000 0.746 328 E HN 0.540 nan 8.360 nan 0.000 0.466 329 S N 0.859 116.613 115.700 0.090 0.000 2.370 329 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 329 S C 2.230 176.938 174.600 0.181 0.000 1.033 329 S CA 1.292 59.597 58.200 0.175 0.000 1.011 329 S CB -0.639 62.797 63.200 0.392 0.000 0.852 329 S HN 0.311 nan 8.310 nan 0.000 0.457 330 S N 1.508 117.335 115.700 0.212 0.000 2.368 330 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 330 S C 1.782 176.446 174.600 0.107 0.000 1.030 330 S CA 1.214 59.519 58.200 0.175 0.000 0.999 330 S CB -0.628 62.621 63.200 0.081 0.000 0.844 330 S HN 0.582 nan 8.310 nan 0.000 0.459 331 I N 1.467 122.052 120.570 0.026 0.000 2.202 331 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 331 I C 2.798 178.894 176.117 -0.035 0.000 1.091 331 I CA 1.070 62.365 61.300 -0.008 0.000 1.368 331 I CB -0.558 37.412 38.000 -0.050 0.000 1.058 331 I HN 0.358 nan 8.210 nan 0.000 0.410 332 A N 0.281 123.036 122.820 -0.108 0.000 1.883 332 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 332 A C 2.214 179.725 177.584 -0.122 0.000 1.186 332 A CA 1.726 53.646 52.037 -0.196 0.000 0.624 332 A CB -0.988 17.835 19.000 -0.296 0.000 0.822 332 A HN 0.432 nan 8.150 nan 0.000 0.444 333 H N -0.453 118.635 119.070 0.031 0.000 2.421 333 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 333 H C 2.223 177.593 175.328 0.070 0.000 1.087 333 H CA 1.830 57.916 56.048 0.064 0.000 1.330 333 H CB -0.478 29.338 29.762 0.091 0.000 1.388 333 H HN 0.493 nan 8.280 nan 0.000 0.526 334 T N 0.611 115.263 114.554 0.163 0.000 2.809 334 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 334 T C 1.862 176.634 174.700 0.120 0.000 1.039 334 T CA 0.894 63.072 62.100 0.130 0.000 1.141 334 T CB 0.024 68.952 68.868 0.100 0.000 0.869 334 T HN 0.474 nan 8.240 nan 0.000 0.437 335 E N 1.505 121.757 120.200 0.085 0.000 2.097 335 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 335 E C 2.501 179.185 176.600 0.140 0.000 1.000 335 E CA 1.148 57.608 56.400 0.100 0.000 0.804 335 E CB -0.243 29.483 29.700 0.044 0.000 0.740 335 E HN 0.481 nan 8.360 nan 0.000 0.454 336 A N 0.969 123.857 122.820 0.114 0.000 1.969 336 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 336 A C 2.126 179.829 177.584 0.198 0.000 1.169 336 A CA 0.859 52.981 52.037 0.142 0.000 0.635 336 A CB -0.339 18.736 19.000 0.125 0.000 0.810 336 A HN 0.188 nan 8.150 nan 0.000 0.445 337 L N -0.388 120.941 121.223 0.176 0.000 2.044 337 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 337 L C 2.400 179.387 176.870 0.195 0.000 1.075 337 L CA 1.633 56.566 54.840 0.155 0.000 0.747 337 L CB -0.588 41.532 42.059 0.103 0.000 0.903 337 L HN 0.131 nan 8.230 nan 0.000 0.435 338 V N -0.778 119.259 119.914 0.205 0.000 2.324 338 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 338 V C 2.313 178.575 176.094 0.281 0.000 1.060 338 V CA 2.296 64.746 62.300 0.250 0.000 1.042 338 V CB -0.839 31.121 31.823 0.228 0.000 0.650 338 V HN 0.633 nan 8.190 nan 0.000 0.450 339 Y N 1.040 121.429 120.300 0.149 0.000 2.145 339 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 339 Y C 2.370 178.329 175.900 0.098 0.000 1.145 339 Y CA 1.709 59.880 58.100 0.118 0.000 1.148 339 Y CB -0.541 37.976 38.460 0.095 0.000 0.981 339 Y HN 0.166 nan 8.280 nan 0.000 0.507 340 A N -0.602 122.386 122.820 0.280 0.000 1.933 340 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 340 A C 2.174 179.804 177.584 0.075 0.000 1.175 340 A CA 1.750 53.879 52.037 0.153 0.000 0.628 340 A CB -1.568 17.523 19.000 0.151 0.000 0.814 340 A HN 0.771 nan 8.150 nan 0.000 0.444 341 Y N 0.027 120.326 120.300 -0.002 0.000 2.133 341 Y HA -0.013 4.537 4.550 -0.000 0.000 0.287 341 Y C 1.405 177.304 175.900 -0.000 0.000 1.134 341 Y CA 1.383 59.480 58.100 -0.005 0.000 1.133 341 Y CB -0.390 38.073 38.460 0.005 0.000 0.987 341 Y HN 0.111 nan 8.280 nan 0.000 0.502 345 N N 0.694 119.473 118.700 0.131 0.000 2.482 345 N HA 0.387 5.127 4.740 -0.000 0.000 0.260 345 N C -0.043 175.481 175.510 0.023 0.000 1.236 345 N CA -0.331 52.820 53.050 0.168 0.000 0.938 345 N CB 0.070 38.614 38.487 0.094 0.000 1.128 345 N HN 0.635 nan 8.380 nan 0.000 0.448 346 L N 1.527 122.714 121.223 -0.059 0.000 2.529 346 L HA -0.031 4.309 4.340 -0.000 0.000 0.287 346 L C 0.777 177.524 176.870 -0.206 0.000 1.241 346 L CA -0.257 54.429 54.840 -0.256 0.000 0.857 346 L CB 0.096 41.929 42.059 -0.377 0.000 1.113 346 L HN 0.337 nan 8.230 nan 0.000 0.504 347 I N 2.215 122.639 120.570 -0.244 0.000 2.710 347 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 347 I C 1.181 177.218 176.117 -0.133 0.000 1.181 347 I CA 0.260 61.418 61.300 -0.238 0.000 1.430 347 I CB 0.285 38.160 38.000 -0.208 0.000 1.367 347 I HN 0.791 nan 8.210 nan 0.000 0.577 348 E N 0.000 120.139 120.200 -0.101 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 348 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440