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 3nkh_1_B DATA FIRST_RESID -4 DATA SEQUENCE FQSNAYLELN EIESIIKDIN TKAQKXHSGI HKRFYLFVAL XTEFQALNGX DATA SEQUENCE RIGEXLAIQN EDIDFDNKSL NINGTIHWFH DESGGFGVKD TTKTESSYRT DATA SEQUENCE IGLSSRSCEI LKKAILENKK DSKWNDGYLN RNFVFTNHKG NPXQTERFNK DATA SEQUENCE ILREAAKDVG IDKEVSSHIL RHSHISLLSQ QGVSLKAIXD RVGHSDHRTT DATA SEQUENCE LSIYSHVTEQ XDKDXXNKLE QVKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 F HA 0.000 nan 4.527 nan 0.000 0.279 -4 F C 0.000 175.609 175.800 -0.318 0.000 0.967 -4 F CA 0.000 57.898 58.000 -0.169 0.000 1.383 -4 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 -3 Q N -0.259 119.084 119.800 -0.761 0.000 2.685 -3 Q HA 0.478 4.818 4.340 -0.000 0.000 0.301 -3 Q C 0.071 175.568 176.000 -0.839 0.000 0.924 -3 Q CA -0.187 55.231 55.803 -0.642 0.000 0.755 -3 Q CB 2.014 30.541 28.738 -0.351 0.000 1.470 -3 Q HN -0.032 nan 8.270 nan 0.000 0.434 -2 S N -0.391 114.960 115.700 -0.583 0.000 2.496 -2 S HA 0.033 4.502 4.470 -0.000 0.000 0.224 -2 S C 0.768 175.021 174.600 -0.577 0.000 0.996 -2 S CA 0.848 58.678 58.200 -0.617 0.000 0.927 -2 S CB -0.123 62.916 63.200 -0.268 0.000 0.774 -2 S HN 0.493 nan 8.310 nan 0.000 0.524 -1 N N 0.774 119.222 118.700 -0.421 0.000 2.512 -1 N HA 0.058 4.798 4.740 -0.000 0.000 0.183 -1 N C 1.406 176.713 175.510 -0.338 0.000 1.073 -1 N CA 0.551 53.428 53.050 -0.289 0.000 0.911 -1 N CB -0.005 38.382 38.487 -0.167 0.000 0.964 -1 N HN 0.359 nan 8.380 nan 0.000 0.447 0 A N 0.205 122.654 122.820 -0.618 0.000 2.208 0 A HA 0.067 4.387 4.320 -0.000 0.000 0.209 0 A C -0.034 177.404 177.584 -0.243 0.000 1.161 0 A CA 0.528 52.180 52.037 -0.641 0.000 0.782 0 A CB -0.201 17.878 19.000 -1.535 0.000 0.816 0 A HN 0.428 nan 8.150 nan 0.000 0.477 1 Y N -4.311 115.914 120.300 -0.124 0.000 2.725 1 Y HA 0.690 5.240 4.550 -0.000 0.000 0.333 1 Y C -1.123 174.771 175.900 -0.011 0.000 1.242 1 Y CA -2.176 55.917 58.100 -0.011 0.000 1.059 1 Y CB 0.444 38.912 38.460 0.014 0.000 1.306 1 Y HN -0.133 nan 8.280 nan 0.000 0.454 2 L N 2.322 123.720 121.223 0.291 0.000 2.322 2 L HA 0.448 4.788 4.340 -0.000 0.000 0.279 2 L C -0.076 176.924 176.870 0.217 0.000 1.036 2 L CA -1.088 53.857 54.840 0.175 0.000 0.807 2 L CB 1.314 43.439 42.059 0.110 0.000 1.226 2 L HN 0.595 nan 8.230 nan 0.000 0.433 3 E N 2.007 122.295 120.200 0.146 0.000 2.390 3 E HA 0.084 4.434 4.350 -0.000 0.000 0.261 3 E C 1.102 177.748 176.600 0.076 0.000 1.076 3 E CA -0.167 56.302 56.400 0.115 0.000 0.905 3 E CB 1.143 30.892 29.700 0.082 0.000 0.984 3 E HN 0.518 nan 8.360 nan 0.000 0.427 4 L N 1.693 122.950 121.223 0.057 0.000 2.051 4 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 4 L C 1.981 178.876 176.870 0.041 0.000 1.076 4 L CA 1.689 56.556 54.840 0.044 0.000 0.758 4 L CB -0.655 41.422 42.059 0.030 0.000 0.890 4 L HN 0.553 nan 8.230 nan 0.000 0.433 5 N N -0.030 118.692 118.700 0.037 0.000 2.331 5 N HA -0.202 4.537 4.740 -0.000 0.000 0.180 5 N C 1.430 176.958 175.510 0.031 0.000 1.019 5 N CA 1.123 54.191 53.050 0.030 0.000 0.881 5 N CB -0.306 38.197 38.487 0.025 0.000 0.972 5 N HN 0.494 nan 8.380 nan 0.000 0.435 6 E N 0.831 121.052 120.200 0.035 0.000 2.106 6 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 6 E C 2.088 178.708 176.600 0.033 0.000 0.984 6 E CA 0.806 57.225 56.400 0.031 0.000 0.806 6 E CB -0.075 29.645 29.700 0.033 0.000 0.750 6 E HN 0.380 nan 8.360 nan 0.000 0.458 7 I N 1.219 121.815 120.570 0.043 0.000 2.179 7 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 7 I C 2.659 178.800 176.117 0.039 0.000 1.088 7 I CA 1.159 62.485 61.300 0.044 0.000 1.357 7 I CB -0.203 37.830 38.000 0.055 0.000 1.051 7 I HN 0.123 nan 8.210 nan 0.000 0.409 8 E N 0.900 121.122 120.200 0.038 0.000 2.085 8 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 8 E C 2.228 178.846 176.600 0.031 0.000 0.994 8 E CA 1.846 58.267 56.400 0.035 0.000 0.801 8 E CB 0.091 29.810 29.700 0.032 0.000 0.743 8 E HN 0.412 nan 8.360 nan 0.000 0.453 9 S N 0.487 116.203 115.700 0.026 0.000 2.382 9 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 9 S C 1.965 176.578 174.600 0.022 0.000 1.027 9 S CA 1.033 59.246 58.200 0.022 0.000 0.991 9 S CB -0.206 63.004 63.200 0.017 0.000 0.823 9 S HN 0.296 nan 8.310 nan 0.000 0.469 10 I N 1.200 121.782 120.570 0.021 0.000 2.179 10 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 10 I C 2.071 178.203 176.117 0.025 0.000 1.088 10 I CA 1.248 62.556 61.300 0.014 0.000 1.357 10 I CB -0.337 37.665 38.000 0.003 0.000 1.051 10 I HN 0.237 nan 8.210 nan 0.000 0.409 11 I N 0.610 121.200 120.570 0.034 0.000 2.226 11 I HA -0.328 3.841 4.170 -0.000 0.000 0.245 11 I C 2.620 178.767 176.117 0.051 0.000 1.100 11 I CA 1.417 62.746 61.300 0.047 0.000 1.374 11 I CB -0.362 37.670 38.000 0.053 0.000 1.057 11 I HN 0.199 nan 8.210 nan 0.000 0.413 12 K N 0.856 121.281 120.400 0.041 0.000 2.057 12 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 12 K C 1.760 178.383 176.600 0.039 0.000 1.050 12 K CA 2.096 58.406 56.287 0.038 0.000 0.935 12 K CB -0.114 32.404 32.500 0.029 0.000 0.715 12 K HN 0.234 nan 8.250 nan 0.000 0.439 13 D N 0.307 120.729 120.400 0.036 0.000 2.144 13 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 13 D C 1.851 178.187 176.300 0.060 0.000 0.984 13 D CA 1.112 55.134 54.000 0.036 0.000 0.834 13 D CB 0.099 40.916 40.800 0.028 0.000 0.955 13 D HN 0.257 nan 8.370 nan 0.000 0.465 14 I N 0.210 120.830 120.570 0.084 0.000 2.233 14 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 14 I C 2.121 178.335 176.117 0.161 0.000 1.093 14 I CA 0.566 61.961 61.300 0.159 0.000 1.380 14 I CB -0.371 37.711 38.000 0.136 0.000 1.067 14 I HN 0.080 nan 8.210 nan 0.000 0.413 15 N N 0.575 119.342 118.700 0.112 0.000 2.094 15 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 15 N C 1.831 177.375 175.510 0.056 0.000 1.023 15 N CA 1.902 55.007 53.050 0.091 0.000 0.857 15 N CB -0.567 37.963 38.487 0.070 0.000 1.013 15 N HN 0.311 nan 8.380 nan 0.000 0.426 16 T N 1.332 115.909 114.554 0.038 0.000 2.788 16 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 16 T C 1.897 176.586 174.700 -0.018 0.000 1.044 16 T CA 1.130 63.237 62.100 0.012 0.000 1.139 16 T CB 0.003 68.877 68.868 0.009 0.000 0.867 16 T HN 0.308 nan 8.240 nan 0.000 0.454 17 K N 0.959 121.338 120.400 -0.035 0.000 2.097 17 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 17 K C 2.620 179.095 176.600 -0.208 0.000 1.050 17 K CA 1.018 57.214 56.287 -0.151 0.000 0.938 17 K CB -0.218 32.143 32.500 -0.232 0.000 0.718 17 K HN 0.258 nan 8.250 nan 0.000 0.442 18 A N 1.125 123.890 122.820 -0.092 0.000 1.933 18 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 18 A C 1.967 179.548 177.584 -0.005 0.000 1.175 18 A CA 1.285 53.313 52.037 -0.015 0.000 0.628 18 A CB -0.289 18.791 19.000 0.134 0.000 0.814 18 A HN 0.169 nan 8.150 nan 0.000 0.444 19 Q N 0.374 120.173 119.800 -0.002 0.000 2.291 19 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 19 Q C 0.593 176.588 176.000 -0.009 0.000 0.970 19 Q CA 0.908 56.713 55.803 0.003 0.000 0.876 19 Q CB -0.143 28.599 28.738 0.008 0.000 0.935 19 Q HN 0.662 nan 8.270 nan 0.000 0.455 23 S N 1.652 117.476 115.700 0.208 0.000 2.811 23 S HA 0.072 4.542 4.470 -0.000 0.000 0.325 23 S C 1.575 176.182 174.600 0.011 0.000 1.224 23 S CA 0.763 59.020 58.200 0.095 0.000 1.125 23 S CB 0.373 63.687 63.200 0.190 0.000 0.867 23 S HN 0.580 nan 8.310 nan 0.000 0.512 24 G N 5.164 113.925 108.800 -0.065 0.000 2.432 24 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 24 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 24 G C 1.238 176.115 174.900 -0.038 0.000 1.135 24 G CA 0.853 45.924 45.100 -0.048 0.000 0.767 24 G HN 0.785 nan 8.290 nan 0.000 0.550 25 I N -0.121 120.374 120.570 -0.125 0.000 2.202 25 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 25 I C 2.540 178.672 176.117 0.026 0.000 1.091 25 I CA 1.229 62.406 61.300 -0.205 0.000 1.368 25 I CB -0.293 37.425 38.000 -0.471 0.000 1.058 25 I HN 0.241 nan 8.210 nan 0.000 0.410 26 H N 0.109 119.303 119.070 0.207 0.000 2.353 26 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 26 H C 2.253 177.806 175.328 0.374 0.000 1.090 26 H CA 1.448 57.702 56.048 0.344 0.000 1.327 26 H CB -0.004 29.891 29.762 0.221 0.000 1.383 26 H HN 0.191 nan 8.280 nan 0.000 0.508 27 K N 1.197 121.786 120.400 0.314 0.000 2.057 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 27 K C 2.361 179.140 176.600 0.299 0.000 1.049 27 K CA 1.071 57.507 56.287 0.247 0.000 0.931 27 K CB 0.063 32.639 32.500 0.128 0.000 0.714 27 K HN 0.123 nan 8.250 nan 0.000 0.440 28 R N -0.309 120.326 120.500 0.225 0.000 2.073 28 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 28 R C 2.173 178.624 176.300 0.251 0.000 1.134 28 R CA 1.830 58.045 56.100 0.192 0.000 0.952 28 R CB -0.398 29.899 30.300 -0.004 0.000 0.850 28 R HN 0.213 nan 8.270 nan 0.000 0.433 29 F N -0.325 119.764 119.950 0.231 0.000 2.065 29 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 29 F C 2.148 178.080 175.800 0.221 0.000 1.112 29 F CA 1.790 59.912 58.000 0.202 0.000 1.212 29 F CB -0.571 38.522 39.000 0.155 0.000 0.975 29 F HN 0.095 nan 8.300 nan 0.000 0.476 30 Y N -0.601 119.931 120.300 0.386 0.000 2.145 30 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 30 Y C 2.308 178.352 175.900 0.240 0.000 1.145 30 Y CA 1.269 59.520 58.100 0.251 0.000 1.148 30 Y CB -0.774 37.786 38.460 0.167 0.000 0.981 30 Y HN 0.028 nan 8.280 nan 0.000 0.507 31 L N -1.169 120.298 121.223 0.406 0.000 2.013 31 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 31 L C 1.970 179.011 176.870 0.286 0.000 1.073 31 L CA 1.768 56.788 54.840 0.301 0.000 0.753 31 L CB -0.562 41.674 42.059 0.296 0.000 0.890 31 L HN 0.110 nan 8.230 nan 0.000 0.432 32 F N -1.641 118.427 119.950 0.198 0.000 2.206 32 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 32 F C 2.272 178.210 175.800 0.231 0.000 1.090 32 F CA 1.320 59.452 58.000 0.220 0.000 1.323 32 F CB -0.577 38.546 39.000 0.205 0.000 1.028 32 F HN -0.162 nan 8.300 nan 0.000 0.492 33 V N -0.089 120.051 119.914 0.377 0.000 2.332 33 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 33 V C 2.590 178.800 176.094 0.193 0.000 1.055 33 V CA 1.816 64.281 62.300 0.275 0.000 1.038 33 V CB -1.374 30.459 31.823 0.016 0.000 0.651 33 V HN 0.354 nan 8.190 nan 0.000 0.450 34 A N -0.319 122.593 122.820 0.153 0.000 1.883 34 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 34 A C 1.428 179.082 177.584 0.115 0.000 1.186 34 A CA 1.225 53.333 52.037 0.118 0.000 0.624 34 A CB -0.507 18.562 19.000 0.117 0.000 0.822 34 A HN 0.479 nan 8.150 nan 0.000 0.444 38 E N 0.488 120.759 120.200 0.119 0.000 2.072 38 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 38 E C 1.796 178.445 176.600 0.083 0.000 0.982 38 E CA 0.994 57.452 56.400 0.097 0.000 0.803 38 E CB -0.102 29.661 29.700 0.104 0.000 0.755 38 E HN 0.403 nan 8.360 nan 0.000 0.453 39 F N 1.750 121.677 119.950 -0.037 0.000 2.134 39 F HA -0.187 4.340 4.527 0.000 0.000 0.299 39 F C 2.438 178.174 175.800 -0.108 0.000 1.097 39 F CA 1.922 59.886 58.000 -0.059 0.000 1.264 39 F CB -0.118 38.823 39.000 -0.097 0.000 1.001 39 F HN 0.059 nan 8.300 nan 0.000 0.479 40 Q N -0.224 119.562 119.800 -0.023 0.000 2.123 40 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 40 Q C 2.299 178.212 176.000 -0.144 0.000 0.966 40 Q CA 1.150 56.889 55.803 -0.107 0.000 0.845 40 Q CB -0.275 28.429 28.738 -0.057 0.000 0.907 40 Q HN 0.463 nan 8.270 nan 0.000 0.439 41 A N 0.596 123.385 122.820 -0.050 0.000 1.972 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 41 A C 1.858 179.437 177.584 -0.009 0.000 1.169 41 A CA 0.989 53.032 52.037 0.010 0.000 0.635 41 A CB -0.435 18.597 19.000 0.053 0.000 0.810 41 A HN 0.431 nan 8.150 nan 0.000 0.446 42 L N -1.030 120.097 121.223 -0.160 0.000 2.509 42 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 42 L C 1.400 177.916 176.870 -0.590 0.000 1.123 42 L CA 0.409 55.137 54.840 -0.186 0.000 0.856 42 L CB -0.161 41.793 42.059 -0.176 0.000 0.985 42 L HN 0.411 nan 8.230 nan 0.000 0.456 43 N N -0.933 117.228 118.700 -0.897 0.000 2.272 43 N HA 0.148 4.888 4.740 -0.000 0.000 0.228 43 N C 0.790 175.791 175.510 -0.848 0.000 1.206 43 N CA 0.915 53.393 53.050 -0.953 0.000 0.855 43 N CB 1.686 39.684 38.487 -0.815 0.000 1.248 43 N HN 0.221 nan 8.380 nan 0.000 0.476 47 I N 1.220 121.777 120.570 -0.020 0.000 2.264 47 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 47 I C 1.895 177.995 176.117 -0.029 0.000 1.111 47 I CA 2.386 63.625 61.300 -0.102 0.000 1.382 47 I CB -0.139 37.738 38.000 -0.205 0.000 1.060 47 I HN 0.947 nan 8.210 nan 0.000 0.418 48 G N 0.212 109.035 108.800 0.039 0.000 2.442 48 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 48 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 48 G C 0.837 175.740 174.900 0.004 0.000 1.141 48 G CA 0.309 45.438 45.100 0.049 0.000 0.763 48 G HN 0.467 nan 8.290 nan 0.000 0.554 52 A N 0.445 123.286 122.820 0.034 0.000 2.251 52 A HA 0.353 4.672 4.320 -0.000 0.000 0.209 52 A C 0.824 178.530 177.584 0.203 0.000 1.187 52 A CA -0.079 52.026 52.037 0.114 0.000 0.823 52 A CB -0.376 18.633 19.000 0.014 0.000 0.846 52 A HN 0.249 nan 8.150 nan 0.000 0.486 53 I N 1.151 121.827 120.570 0.176 0.000 2.618 53 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 53 I C 0.332 176.490 176.117 0.069 0.000 1.146 53 I CA 0.525 61.886 61.300 0.101 0.000 1.425 53 I CB 0.617 38.664 38.000 0.078 0.000 1.383 53 I HN 0.409 nan 8.210 nan 0.000 0.562 54 Q N 4.658 124.439 119.800 -0.032 0.000 2.399 54 Q HA 0.328 4.668 4.340 -0.000 0.000 0.276 54 Q C 0.492 176.430 176.000 -0.103 0.000 1.098 54 Q CA -0.980 54.752 55.803 -0.118 0.000 0.827 54 Q CB 1.469 30.068 28.738 -0.232 0.000 1.386 54 Q HN 0.478 nan 8.270 nan 0.000 0.443 55 N N 1.571 120.214 118.700 -0.095 0.000 2.091 55 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 55 N C 1.244 176.727 175.510 -0.045 0.000 1.021 55 N CA 1.714 54.736 53.050 -0.047 0.000 0.862 55 N CB -0.047 38.429 38.487 -0.019 0.000 1.018 55 N HN 0.657 nan 8.380 nan 0.000 0.429 56 E N 0.692 120.855 120.200 -0.061 0.000 2.418 56 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 56 E C 0.090 176.659 176.600 -0.052 0.000 1.026 56 E CA 0.747 57.118 56.400 -0.047 0.000 0.862 56 E CB -0.170 29.499 29.700 -0.051 0.000 0.799 56 E HN 0.322 nan 8.360 nan 0.000 0.518 57 D N 1.134 121.495 120.400 -0.065 0.000 2.355 57 D HA 0.114 4.754 4.640 -0.000 0.000 0.218 57 D C 0.627 176.868 176.300 -0.099 0.000 1.004 57 D CA 0.337 54.302 54.000 -0.058 0.000 0.880 57 D CB 0.304 41.078 40.800 -0.042 0.000 0.911 57 D HN 0.303 nan 8.370 nan 0.000 0.528 58 I N 1.039 121.513 120.570 -0.161 0.000 2.359 58 I HA 0.123 4.293 4.170 -0.000 0.000 0.294 58 I C 0.050 175.983 176.117 -0.307 0.000 0.987 58 I CA -0.649 60.459 61.300 -0.321 0.000 1.225 58 I CB 1.593 39.243 38.000 -0.584 0.000 1.366 58 I HN -0.342 nan 8.210 nan 0.000 0.466 59 D N 6.033 126.266 120.400 -0.279 0.000 2.477 59 D HA 0.226 4.866 4.640 -0.000 0.000 0.239 59 D C 0.536 176.752 176.300 -0.140 0.000 1.102 59 D CA -0.408 53.507 54.000 -0.143 0.000 0.901 59 D CB 0.542 41.305 40.800 -0.062 0.000 1.026 59 D HN 0.287 nan 8.370 nan 0.000 0.515 60 F N 1.008 120.966 119.950 0.013 0.000 2.234 60 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 60 F C 2.003 177.812 175.800 0.015 0.000 1.087 60 F CA 0.729 58.739 58.000 0.016 0.000 1.340 60 F CB 0.107 39.113 39.000 0.009 0.000 1.031 60 F HN 0.292 nan 8.300 nan 0.000 0.500 61 D N -0.221 120.286 120.400 0.179 0.000 2.144 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 61 D C 1.227 177.569 176.300 0.070 0.000 0.978 61 D CA 1.210 55.275 54.000 0.107 0.000 0.833 61 D CB -0.546 40.300 40.800 0.077 0.000 0.961 61 D HN 0.360 nan 8.370 nan 0.000 0.470 62 N N 0.320 119.048 118.700 0.048 0.000 2.270 62 N HA 0.068 4.807 4.740 -0.000 0.000 0.198 62 N C -0.537 174.985 175.510 0.020 0.000 1.117 62 N CA -0.101 52.966 53.050 0.028 0.000 0.845 62 N CB 0.280 38.776 38.487 0.014 0.000 0.980 62 N HN -0.045 nan 8.380 nan 0.000 0.486 63 K N 0.744 121.161 120.400 0.030 0.000 3.490 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.273 63 K C -0.852 175.737 176.600 -0.017 0.000 0.916 63 K CA 0.490 56.788 56.287 0.018 0.000 0.718 63 K CB -1.801 30.726 32.500 0.045 0.000 1.477 63 K HN 0.406 nan 8.250 nan 0.000 0.452 64 S N -0.415 115.253 115.700 -0.052 0.000 2.595 64 S HA 0.793 5.263 4.470 -0.000 0.000 0.281 64 S C -1.034 173.513 174.600 -0.089 0.000 1.117 64 S CA -1.297 56.870 58.200 -0.055 0.000 0.873 64 S CB 2.469 65.646 63.200 -0.038 0.000 1.108 64 S HN 0.258 nan 8.310 nan 0.000 0.477 65 L N 1.509 122.691 121.223 -0.068 0.000 2.386 65 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 65 L C -1.068 175.758 176.870 -0.073 0.000 0.993 65 L CA -0.473 54.329 54.840 -0.063 0.000 0.819 65 L CB 1.945 44.006 42.059 0.004 0.000 1.294 65 L HN 0.886 nan 8.230 nan 0.000 0.414 66 N N 5.304 123.964 118.700 -0.067 0.000 2.457 66 N HA 0.382 5.122 4.740 -0.000 0.000 0.250 66 N C -1.173 174.287 175.510 -0.084 0.000 0.982 66 N CA -0.280 52.719 53.050 -0.085 0.000 0.941 66 N CB 0.947 39.432 38.487 -0.003 0.000 1.120 66 N HN 0.613 nan 8.380 nan 0.000 0.505 67 I N 3.638 124.100 120.570 -0.180 0.000 2.291 67 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 67 I C 0.285 176.359 176.117 -0.072 0.000 1.050 67 I CA -0.437 60.801 61.300 -0.102 0.000 1.245 67 I CB 0.480 38.421 38.000 -0.100 0.000 1.405 67 I HN 0.493 nan 8.210 nan 0.000 0.478 68 N N 4.031 122.766 118.700 0.058 0.000 2.184 68 N HA 0.329 5.068 4.740 -0.000 0.000 0.234 68 N C -0.109 175.460 175.510 0.098 0.000 1.282 68 N CA -0.398 52.767 53.050 0.192 0.000 0.877 68 N CB 1.318 39.943 38.487 0.230 0.000 1.184 68 N HN 0.570 nan 8.380 nan 0.000 0.510 69 G N -1.607 107.219 108.800 0.044 0.000 2.495 69 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 69 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 69 G C -1.905 172.975 174.900 -0.033 0.000 1.397 69 G CA -0.362 44.733 45.100 -0.009 0.000 0.790 69 G HN 0.100 nan 8.290 nan 0.000 0.486 70 T N -0.845 113.645 114.554 -0.106 0.000 2.841 70 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 70 T C -1.073 173.459 174.700 -0.280 0.000 1.166 70 T CA -0.591 61.435 62.100 -0.122 0.000 1.007 70 T CB 1.368 70.207 68.868 -0.048 0.000 1.253 70 T HN 0.435 nan 8.240 nan 0.000 0.511 71 I N 2.970 123.339 120.570 -0.336 0.000 2.365 71 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 71 I C 0.386 176.108 176.117 -0.657 0.000 1.004 71 I CA -0.234 60.669 61.300 -0.661 0.000 1.311 71 I CB 0.799 38.209 38.000 -0.984 0.000 1.401 71 I HN 0.710 nan 8.210 nan 0.000 0.491 72 H N 4.803 123.384 119.070 -0.817 0.000 2.459 72 H HA 0.192 4.747 4.556 -0.000 0.000 0.332 72 H C -0.945 173.767 175.328 -1.027 0.000 1.094 72 H CA -0.630 55.010 56.048 -0.679 0.000 1.224 72 H CB 1.113 30.657 29.762 -0.364 0.000 1.449 72 H HN 0.530 nan 8.280 nan 0.000 0.484 73 W N 6.416 127.575 121.300 -0.233 0.000 1.664 73 W HA 0.174 4.834 4.660 -0.000 0.000 0.428 73 W C -0.725 175.647 176.519 -0.244 0.000 0.726 73 W CA -0.449 56.606 57.345 -0.482 0.000 1.774 73 W CB -0.473 28.845 29.460 -0.236 0.000 1.801 73 W HN 0.360 nan 8.180 nan 0.000 0.243 74 F N -2.129 117.671 119.950 -0.249 0.000 2.664 74 F HA 0.599 5.126 4.527 -0.000 0.000 0.317 74 F C -0.375 175.406 175.800 -0.032 0.000 1.108 74 F CA -2.377 55.645 58.000 0.037 0.000 0.957 74 F CB 1.025 40.099 39.000 0.124 0.000 1.365 74 F HN -0.140 nan 8.300 nan 0.000 0.475 75 H N 0.787 120.207 119.070 0.583 0.000 2.652 75 H HA 0.294 4.850 4.556 -0.000 0.000 0.349 75 H C -0.385 175.133 175.328 0.316 0.000 1.099 75 H CA 0.250 56.540 56.048 0.404 0.000 1.417 75 H CB 0.636 30.607 29.762 0.348 0.000 1.457 75 H HN 0.680 nan 8.280 nan 0.000 0.568 76 D N 1.359 121.935 120.400 0.295 0.000 2.466 76 D HA -0.032 4.607 4.640 -0.000 0.000 0.262 76 D C 0.830 177.244 176.300 0.190 0.000 1.177 76 D CA -0.735 53.396 54.000 0.217 0.000 1.035 76 D CB 0.678 41.544 40.800 0.110 0.000 1.105 76 D HN 0.629 nan 8.370 nan 0.000 0.551 77 E N -0.493 119.788 120.200 0.134 0.000 2.516 77 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 77 E C 0.783 177.429 176.600 0.077 0.000 1.069 77 E CA 0.394 56.855 56.400 0.101 0.000 0.876 77 E CB -0.610 29.135 29.700 0.075 0.000 0.843 77 E HN 0.420 nan 8.360 nan 0.000 0.530 78 S N -0.578 115.171 115.700 0.080 0.000 2.557 78 S HA 0.453 4.923 4.470 -0.000 0.000 0.223 78 S C 1.442 176.087 174.600 0.076 0.000 0.969 78 S CA -0.011 58.226 58.200 0.062 0.000 0.927 78 S CB 0.566 63.792 63.200 0.043 0.000 0.806 78 S HN 0.405 nan 8.310 nan 0.000 0.489 79 G N 0.751 109.623 108.800 0.121 0.000 2.176 79 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.232 79 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.232 79 G C 0.372 175.426 174.900 0.256 0.000 0.986 79 G CA -0.433 44.761 45.100 0.156 0.000 0.643 79 G HN 1.013 nan 8.290 nan 0.000 0.522 80 G N -0.104 108.810 108.800 0.191 0.000 2.398 80 G HA2 0.504 4.464 3.960 -0.000 0.000 0.246 80 G HA3 0.504 4.464 3.960 -0.000 0.000 0.246 80 G C -0.486 174.545 174.900 0.219 0.000 1.289 80 G CA -0.180 45.014 45.100 0.156 0.000 0.869 80 G HN 0.707 nan 8.290 nan 0.000 0.543 81 F N 2.032 121.969 119.950 -0.022 0.000 2.427 81 F HA 0.610 5.137 4.527 -0.000 0.000 0.346 81 F C 0.468 176.154 175.800 -0.191 0.000 1.120 81 F CA -0.277 57.621 58.000 -0.170 0.000 1.033 81 F CB 1.407 40.308 39.000 -0.164 0.000 1.126 81 F HN 1.098 nan 8.300 nan 0.000 0.462 82 G N 4.872 113.057 108.800 -1.025 0.000 3.439 82 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 82 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 82 G C -1.625 172.762 174.900 -0.856 0.000 1.075 82 G CA -0.558 43.821 45.100 -1.201 0.000 0.926 82 G HN 1.571 nan 8.290 nan 0.000 0.485 83 V N -0.153 119.229 119.914 -0.887 0.000 2.715 83 V HA 0.906 5.025 4.120 -0.000 0.000 0.310 83 V C 0.402 176.222 176.094 -0.457 0.000 1.054 83 V CA -1.240 60.740 62.300 -0.533 0.000 0.928 83 V CB 2.017 33.528 31.823 -0.520 0.000 1.007 83 V HN 1.015 nan 8.190 nan 0.000 0.437 84 K N 2.477 122.783 120.400 -0.158 0.000 2.312 84 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 84 K C -0.648 175.812 176.600 -0.233 0.000 1.062 84 K CA -0.169 56.028 56.287 -0.150 0.000 0.934 84 K CB 0.649 33.178 32.500 0.048 0.000 1.027 84 K HN 1.010 nan 8.250 nan 0.000 0.478 85 D N 2.380 122.553 120.400 -0.379 0.000 2.198 85 D HA 0.115 4.754 4.640 -0.000 0.000 0.245 85 D C -0.042 176.139 176.300 -0.198 0.000 1.079 85 D CA -0.504 53.270 54.000 -0.376 0.000 0.854 85 D CB 1.241 41.514 40.800 -0.878 0.000 1.148 85 D HN 0.574 nan 8.370 nan 0.000 0.456 86 T N -0.498 113.995 114.554 -0.102 0.000 3.252 86 T HA 0.160 4.510 4.350 -0.000 0.000 0.286 86 T C 0.699 175.387 174.700 -0.020 0.000 1.013 86 T CA -0.399 61.674 62.100 -0.045 0.000 0.914 86 T CB -0.433 68.416 68.868 -0.032 0.000 1.131 86 T HN 0.416 nan 8.240 nan 0.000 0.529 87 T N 0.305 114.851 114.554 -0.014 0.000 2.932 87 T HA 0.256 4.606 4.350 -0.000 0.000 0.312 87 T C 1.089 175.799 174.700 0.017 0.000 1.071 87 T CA -0.298 61.810 62.100 0.013 0.000 1.128 87 T CB 1.066 69.961 68.868 0.044 0.000 0.984 87 T HN 0.290 nan 8.240 nan 0.000 0.549 88 K N 1.163 121.568 120.400 0.008 0.000 2.116 88 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 88 K C 2.768 179.377 176.600 0.015 0.000 1.052 88 K CA 1.387 57.675 56.287 0.001 0.000 0.952 88 K CB -0.500 31.988 32.500 -0.020 0.000 0.729 88 K HN 0.896 nan 8.250 nan 0.000 0.446 89 T N 1.148 115.714 114.554 0.020 0.000 2.708 89 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 89 T C 1.255 175.976 174.700 0.036 0.000 1.037 89 T CA 1.355 63.469 62.100 0.023 0.000 1.146 89 T CB -0.507 68.376 68.868 0.024 0.000 0.865 89 T HN 0.402 nan 8.240 nan 0.000 0.435 90 E N 2.191 122.421 120.200 0.051 0.000 3.057 90 E HA 0.205 4.555 4.350 -0.000 0.000 0.314 90 E C 0.045 176.684 176.600 0.066 0.000 1.433 90 E CA -0.172 56.266 56.400 0.064 0.000 1.546 90 E CB -0.614 29.136 29.700 0.083 0.000 1.224 90 E HN 0.341 nan 8.360 nan 0.000 0.483 91 S N 1.200 116.934 115.700 0.057 0.000 2.405 91 S HA 0.136 4.606 4.470 -0.000 0.000 0.291 91 S C 0.246 174.898 174.600 0.086 0.000 1.137 91 S CA -0.617 57.626 58.200 0.071 0.000 1.061 91 S CB 0.898 64.126 63.200 0.047 0.000 1.001 91 S HN 0.317 nan 8.310 nan 0.000 0.507 92 S N 4.423 120.191 115.700 0.113 0.000 2.754 92 S HA 0.201 4.671 4.470 -0.000 0.000 0.247 92 S C -0.324 174.347 174.600 0.119 0.000 1.031 92 S CA -0.616 57.658 58.200 0.122 0.000 1.014 92 S CB -0.282 62.987 63.200 0.115 0.000 0.918 92 S HN 0.853 nan 8.310 nan 0.000 0.519 93 Y N 4.464 124.783 120.300 0.032 0.000 2.904 93 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 93 Y C 0.299 176.217 175.900 0.031 0.000 1.263 93 Y CA 0.696 58.809 58.100 0.022 0.000 1.547 93 Y CB 0.320 38.784 38.460 0.008 0.000 1.272 93 Y HN 0.402 nan 8.280 nan 0.000 0.596 94 R N 2.674 122.598 120.500 -0.960 0.000 2.709 94 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 94 R C -1.837 174.059 176.300 -0.673 0.000 1.038 94 R CA -0.928 54.769 56.100 -0.672 0.000 0.872 94 R CB 0.741 30.914 30.300 -0.211 0.000 1.259 94 R HN 0.530 nan 8.270 nan 0.000 0.473 95 T N 2.863 117.189 114.554 -0.380 0.000 2.794 95 T HA 0.576 4.926 4.350 -0.000 0.000 0.280 95 T C 0.118 174.744 174.700 -0.122 0.000 0.987 95 T CA -0.667 61.303 62.100 -0.216 0.000 0.993 95 T CB 0.675 69.478 68.868 -0.108 0.000 0.939 95 T HN 0.493 nan 8.240 nan 0.000 0.449 96 I N -0.446 120.066 120.570 -0.097 0.000 2.846 96 I HA 0.925 5.094 4.170 -0.000 0.000 0.307 96 I C 0.353 176.440 176.117 -0.050 0.000 1.053 96 I CA -1.343 59.917 61.300 -0.066 0.000 1.050 96 I CB 1.790 39.747 38.000 -0.072 0.000 1.239 96 I HN 0.642 nan 8.210 nan 0.000 0.439 97 G N 4.059 112.838 108.800 -0.036 0.000 2.415 97 G HA2 0.564 4.524 3.960 -0.000 0.000 0.269 97 G HA3 0.564 4.524 3.960 -0.000 0.000 0.269 97 G C -0.750 174.130 174.900 -0.033 0.000 1.209 97 G CA -0.692 44.393 45.100 -0.025 0.000 0.835 97 G HN 0.588 nan 8.290 nan 0.000 0.534 98 L N 1.474 122.685 121.223 -0.019 0.000 2.325 98 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 98 L C 0.894 177.774 176.870 0.016 0.000 1.023 98 L CA -0.859 53.976 54.840 -0.009 0.000 0.811 98 L CB 2.034 44.108 42.059 0.024 0.000 1.249 98 L HN 0.681 nan 8.230 nan 0.000 0.431 99 S N 0.569 116.277 115.700 0.014 0.000 2.632 99 S HA 0.214 4.684 4.470 -0.000 0.000 0.267 99 S C 1.026 175.666 174.600 0.067 0.000 1.276 99 S CA -0.529 57.691 58.200 0.033 0.000 0.998 99 S CB 1.591 64.805 63.200 0.022 0.000 0.953 99 S HN 0.579 nan 8.310 nan 0.000 0.547 100 S N 0.845 116.584 115.700 0.065 0.000 2.387 100 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 100 S C 1.957 176.614 174.600 0.095 0.000 1.035 100 S CA 1.575 59.824 58.200 0.081 0.000 1.014 100 S CB -0.594 62.642 63.200 0.060 0.000 0.836 100 S HN 0.771 nan 8.310 nan 0.000 0.466 101 R N 1.821 122.370 120.500 0.081 0.000 2.075 101 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 101 R C 2.267 178.652 176.300 0.142 0.000 1.126 101 R CA 1.883 58.038 56.100 0.092 0.000 0.963 101 R CB -1.086 29.256 30.300 0.069 0.000 0.858 101 R HN 0.265 nan 8.270 nan 0.000 0.435 102 S N -0.479 115.307 115.700 0.142 0.000 2.368 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 102 S C 2.172 176.979 174.600 0.345 0.000 1.030 102 S CA 1.302 59.655 58.200 0.255 0.000 0.999 102 S CB -0.557 62.707 63.200 0.107 0.000 0.844 102 S HN 0.482 nan 8.310 nan 0.000 0.459 103 C N 1.853 121.313 119.300 0.267 0.000 2.413 103 C HA -0.050 4.410 4.460 -0.000 0.000 0.276 103 C C 2.719 177.892 174.990 0.306 0.000 1.248 103 C CA 0.593 59.826 59.018 0.358 0.000 1.742 103 C CB -1.128 26.819 27.740 0.345 0.000 2.017 103 C HN 0.533 nan 8.230 nan 0.000 0.481 104 E N 0.454 120.765 120.200 0.185 0.000 2.208 104 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 104 E C 1.968 178.632 176.600 0.106 0.000 0.988 104 E CA 0.714 57.178 56.400 0.107 0.000 0.828 104 E CB -0.348 29.394 29.700 0.069 0.000 0.763 104 E HN 0.662 nan 8.360 nan 0.000 0.478 105 I N 0.794 121.461 120.570 0.163 0.000 2.142 105 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 105 I C 2.387 178.558 176.117 0.090 0.000 1.078 105 I CA 1.000 62.395 61.300 0.159 0.000 1.343 105 I CB -0.301 37.876 38.000 0.295 0.000 1.046 105 I HN 0.061 nan 8.210 nan 0.000 0.405 106 L N 0.374 121.674 121.223 0.129 0.000 2.012 106 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 106 L C 2.549 179.452 176.870 0.055 0.000 1.073 106 L CA 1.641 56.494 54.840 0.021 0.000 0.748 106 L CB -0.628 41.508 42.059 0.129 0.000 0.891 106 L HN 0.158 nan 8.230 nan 0.000 0.431 107 K N -0.060 120.402 120.400 0.103 0.000 2.103 107 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 107 K C 2.156 178.724 176.600 -0.054 0.000 1.048 107 K CA 1.426 57.682 56.287 -0.050 0.000 0.930 107 K CB -0.090 32.319 32.500 -0.152 0.000 0.716 107 K HN -0.004 nan 8.250 nan 0.000 0.444 108 K N 1.159 121.533 120.400 -0.043 0.000 2.025 108 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 108 K C 1.822 178.361 176.600 -0.102 0.000 1.049 108 K CA 1.662 57.912 56.287 -0.062 0.000 0.933 108 K CB -0.457 32.011 32.500 -0.054 0.000 0.714 108 K HN 0.104 nan 8.250 nan 0.000 0.438 109 A N 0.592 123.304 122.820 -0.180 0.000 1.902 109 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 109 A C 2.332 179.914 177.584 -0.003 0.000 1.181 109 A CA 1.670 53.557 52.037 -0.250 0.000 0.623 109 A CB -0.654 18.076 19.000 -0.450 0.000 0.818 109 A HN 0.351 nan 8.150 nan 0.000 0.443 110 I N -0.770 119.773 120.570 -0.045 0.000 2.179 110 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 110 I C 2.471 178.593 176.117 0.008 0.000 1.088 110 I CA 1.374 62.673 61.300 -0.003 0.000 1.357 110 I CB -0.252 37.747 38.000 -0.002 0.000 1.051 110 I HN 0.458 nan 8.210 nan 0.000 0.409 111 L N 0.798 122.016 121.223 -0.010 0.000 2.013 111 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 111 L C 2.400 179.283 176.870 0.022 0.000 1.073 111 L CA 1.945 56.782 54.840 -0.005 0.000 0.753 111 L CB -0.417 41.632 42.059 -0.017 0.000 0.890 111 L HN 0.101 nan 8.230 nan 0.000 0.432 112 E N 0.164 120.400 120.200 0.061 0.000 2.077 112 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 112 E C 2.007 178.633 176.600 0.042 0.000 0.989 112 E CA 1.297 57.763 56.400 0.109 0.000 0.800 112 E CB -0.320 29.546 29.700 0.276 0.000 0.746 112 E HN 0.568 nan 8.360 nan 0.000 0.452 113 N N 0.364 119.097 118.700 0.056 0.000 2.223 113 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 113 N C 1.527 176.920 175.510 -0.195 0.000 1.016 113 N CA 0.862 53.852 53.050 -0.100 0.000 0.863 113 N CB -0.118 38.423 38.487 0.090 0.000 0.983 113 N HN 0.185 nan 8.380 nan 0.000 0.429 114 K N 1.098 121.455 120.400 -0.072 0.000 2.026 114 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 114 K C 1.985 178.551 176.600 -0.055 0.000 1.048 114 K CA 1.048 57.298 56.287 -0.062 0.000 0.929 114 K CB -0.035 32.450 32.500 -0.026 0.000 0.713 114 K HN 0.020 nan 8.250 nan 0.000 0.439 115 K N 1.166 121.565 120.400 -0.001 0.000 2.015 115 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 115 K C 1.808 178.460 176.600 0.086 0.000 1.052 115 K CA 2.098 58.454 56.287 0.115 0.000 0.937 115 K CB -0.115 32.437 32.500 0.086 0.000 0.719 115 K HN 0.176 nan 8.250 nan 0.000 0.446 116 D N -0.623 119.688 120.400 -0.148 0.000 2.117 116 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 116 D C 2.007 178.116 176.300 -0.318 0.000 0.987 116 D CA 1.039 54.859 54.000 -0.300 0.000 0.829 116 D CB -0.032 40.293 40.800 -0.792 0.000 0.961 116 D HN 0.123 nan 8.370 nan 0.000 0.460 117 S N 0.352 115.812 115.700 -0.401 0.000 2.368 117 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 117 S C 1.822 176.376 174.600 -0.076 0.000 1.030 117 S CA 1.283 59.402 58.200 -0.136 0.000 0.999 117 S CB 0.014 63.179 63.200 -0.059 0.000 0.844 117 S HN 0.184 nan 8.310 nan 0.000 0.459 118 K N -1.362 118.958 120.400 -0.133 0.000 2.097 118 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 118 K C 1.538 177.937 176.600 -0.335 0.000 1.050 118 K CA 1.388 57.508 56.287 -0.278 0.000 0.938 118 K CB -0.190 32.064 32.500 -0.410 0.000 0.718 118 K HN 0.518 nan 8.250 nan 0.000 0.442 119 W N 0.525 121.797 121.300 -0.046 0.000 2.842 119 W HA 0.175 4.835 4.660 -0.000 0.000 0.267 119 W C 0.365 176.879 176.519 -0.008 0.000 1.219 119 W CA -0.690 56.639 57.345 -0.026 0.000 1.458 119 W CB 0.287 29.726 29.460 -0.034 0.000 1.006 119 W HN -0.003 nan 8.180 nan 0.000 0.603 120 N N 1.243 120.065 118.700 0.203 0.000 2.437 120 N HA 0.041 4.781 4.740 -0.000 0.000 0.259 120 N C 0.189 175.790 175.510 0.152 0.000 0.983 120 N CA 0.106 53.258 53.050 0.170 0.000 0.937 120 N CB 1.164 39.743 38.487 0.154 0.000 1.122 120 N HN -0.061 nan 8.380 nan 0.000 0.499 121 D N 1.936 122.413 120.400 0.128 0.000 2.178 121 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 121 D C 1.384 177.745 176.300 0.102 0.000 0.980 121 D CA 1.211 55.270 54.000 0.099 0.000 0.842 121 D CB -0.021 40.828 40.800 0.082 0.000 0.948 121 D HN 0.688 nan 8.370 nan 0.000 0.472 122 G N -1.267 107.607 108.800 0.124 0.000 3.284 122 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.236 122 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.236 122 G C -0.546 174.420 174.900 0.110 0.000 1.158 122 G CA -0.473 44.689 45.100 0.104 0.000 0.774 122 G HN 0.225 nan 8.290 nan 0.000 0.545 123 Y N 1.210 121.522 120.300 0.019 0.000 2.477 123 Y HA 0.501 5.051 4.550 -0.000 0.000 0.349 123 Y C -0.237 175.665 175.900 0.004 0.000 0.977 123 Y CA -1.480 56.620 58.100 0.000 0.000 1.214 123 Y CB 1.028 39.496 38.460 0.013 0.000 1.124 123 Y HN -0.040 nan 8.280 nan 0.000 0.521 124 L N 7.527 128.628 121.223 -0.203 0.000 2.312 124 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 124 L C -0.607 176.149 176.870 -0.190 0.000 1.091 124 L CA -0.052 54.717 54.840 -0.118 0.000 0.846 124 L CB -0.184 41.824 42.059 -0.086 0.000 1.219 124 L HN 0.673 nan 8.230 nan 0.000 0.439 125 N N 4.338 123.036 118.700 -0.004 0.000 2.405 125 N HA 0.161 4.901 4.740 -0.000 0.000 0.260 125 N C 0.203 175.703 175.510 -0.017 0.000 1.152 125 N CA 0.238 53.321 53.050 0.054 0.000 0.948 125 N CB 0.421 39.026 38.487 0.196 0.000 1.111 125 N HN 0.621 nan 8.380 nan 0.000 0.485 126 R N 2.615 123.083 120.500 -0.054 0.000 2.509 126 R HA 0.227 4.567 4.340 -0.000 0.000 0.300 126 R C -0.226 175.843 176.300 -0.385 0.000 0.985 126 R CA -0.387 55.613 56.100 -0.166 0.000 1.092 126 R CB 0.023 30.267 30.300 -0.092 0.000 1.237 126 R HN 0.544 nan 8.270 nan 0.000 0.546 127 N N -0.278 118.295 118.700 -0.213 0.000 2.979 127 N HA -0.164 4.576 4.740 -0.000 0.000 0.234 127 N C -0.673 174.682 175.510 -0.257 0.000 0.938 127 N CA 0.921 53.837 53.050 -0.223 0.000 0.961 127 N CB -1.402 36.925 38.487 -0.266 0.000 1.089 127 N HN 0.084 nan 8.380 nan 0.000 0.576 128 F N 0.196 120.117 119.950 -0.048 0.000 2.450 128 F HA 0.154 4.681 4.527 -0.000 0.000 0.339 128 F C 2.030 177.796 175.800 -0.058 0.000 1.146 128 F CA -0.261 57.701 58.000 -0.063 0.000 1.267 128 F CB 0.644 39.601 39.000 -0.072 0.000 1.178 128 F HN -0.249 nan 8.300 nan 0.000 0.585 129 V N 0.871 120.828 119.914 0.072 0.000 2.581 129 V HA -0.045 4.075 4.120 -0.000 0.000 0.240 129 V C 0.210 176.205 176.094 -0.164 0.000 1.054 129 V CA 0.700 62.881 62.300 -0.199 0.000 1.076 129 V CB -0.287 31.201 31.823 -0.559 0.000 0.748 129 V HN 0.400 nan 8.190 nan 0.000 0.474 130 F N 2.423 122.494 119.950 0.202 0.000 2.384 130 F HA 0.483 5.010 4.527 -0.000 0.000 0.359 130 F C 0.667 176.564 175.800 0.163 0.000 1.143 130 F CA -0.629 57.531 58.000 0.267 0.000 1.216 130 F CB 0.178 39.250 39.000 0.120 0.000 1.512 130 F HN 0.078 nan 8.300 nan 0.000 0.573 131 T N -0.817 113.853 114.554 0.194 0.000 2.930 131 T HA 0.616 4.966 4.350 -0.000 0.000 0.290 131 T C -0.074 174.446 174.700 -0.300 0.000 1.052 131 T CA -1.042 61.030 62.100 -0.047 0.000 1.017 131 T CB 2.152 71.018 68.868 -0.003 0.000 1.137 131 T HN 0.310 nan 8.240 nan 0.000 0.511 132 N N -0.296 118.252 118.700 -0.254 0.000 2.495 132 N HA 0.159 4.899 4.740 -0.000 0.000 0.294 132 N C 1.061 176.397 175.510 -0.290 0.000 1.276 132 N CA -0.575 52.216 53.050 -0.433 0.000 0.973 132 N CB -0.191 38.129 38.487 -0.279 0.000 1.143 132 N HN 0.897 nan 8.380 nan 0.000 0.589 133 H N -1.804 117.078 119.070 -0.313 0.000 2.559 133 H HA 0.181 4.737 4.556 -0.000 0.000 0.273 133 H C -0.101 175.263 175.328 0.060 0.000 1.000 133 H CA 0.642 56.651 56.048 -0.064 0.000 1.195 133 H CB -0.112 29.601 29.762 -0.081 0.000 1.368 133 H HN 0.569 nan 8.280 nan 0.000 0.592 134 K N 0.150 120.239 120.400 -0.519 0.000 2.374 134 K HA 0.213 4.532 4.320 -0.000 0.000 0.196 134 K C 1.013 177.276 176.600 -0.562 0.000 1.023 134 K CA 0.313 56.354 56.287 -0.410 0.000 1.103 134 K CB 0.826 33.108 32.500 -0.364 0.000 0.848 134 K HN 0.433 nan 8.250 nan 0.000 0.528 135 G N 1.325 109.631 108.800 -0.824 0.000 2.176 135 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 135 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 135 G C -0.202 174.472 174.900 -0.376 0.000 0.979 135 G CA -0.285 44.141 45.100 -1.122 0.000 0.641 135 G HN 0.248 nan 8.290 nan 0.000 0.530 136 N N 1.713 120.261 118.700 -0.254 0.000 2.513 136 N HA 0.476 5.215 4.740 -0.000 0.000 0.274 136 N C -2.101 173.296 175.510 -0.188 0.000 1.189 136 N CA -1.283 51.670 53.050 -0.162 0.000 0.975 136 N CB 0.753 39.218 38.487 -0.035 0.000 1.157 136 N HN 0.119 nan 8.380 nan 0.000 0.465 140 T N -1.758 112.626 114.554 -0.282 0.000 2.759 140 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 140 T C 1.246 175.933 174.700 -0.022 0.000 1.042 140 T CA 1.508 63.551 62.100 -0.096 0.000 1.140 140 T CB 0.092 68.885 68.868 -0.124 0.000 0.864 140 T HN 0.446 nan 8.240 nan 0.000 0.455 141 E N 1.074 121.206 120.200 -0.114 0.000 2.150 141 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 141 E C 2.542 179.110 176.600 -0.053 0.000 0.985 141 E CA 0.598 56.953 56.400 -0.075 0.000 0.814 141 E CB -0.270 29.368 29.700 -0.104 0.000 0.752 141 E HN 0.562 nan 8.360 nan 0.000 0.466 142 R N -0.502 119.970 120.500 -0.046 0.000 2.081 142 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 142 R C 2.353 178.633 176.300 -0.033 0.000 1.131 142 R CA 1.150 57.202 56.100 -0.080 0.000 0.960 142 R CB -0.552 29.693 30.300 -0.091 0.000 0.856 142 R HN 0.192 nan 8.270 nan 0.000 0.436 143 F N 2.483 122.393 119.950 -0.068 0.000 2.075 143 F HA -0.210 4.316 4.527 -0.000 0.000 0.297 143 F C 1.935 177.683 175.800 -0.086 0.000 1.113 143 F CA 1.562 59.531 58.000 -0.052 0.000 1.218 143 F CB -0.316 38.671 39.000 -0.023 0.000 0.984 143 F HN -0.049 nan 8.300 nan 0.000 0.472 144 N N 0.906 119.635 118.700 0.047 0.000 2.149 144 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 144 N C 1.840 177.252 175.510 -0.163 0.000 1.019 144 N CA 1.531 54.540 53.050 -0.069 0.000 0.857 144 N CB -0.513 37.979 38.487 0.009 0.000 0.997 144 N HN 0.430 nan 8.380 nan 0.000 0.426 145 K N 0.902 121.215 120.400 -0.145 0.000 2.025 145 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 145 K C 2.034 178.525 176.600 -0.181 0.000 1.049 145 K CA 0.856 57.059 56.287 -0.140 0.000 0.933 145 K CB -0.126 32.297 32.500 -0.130 0.000 0.714 145 K HN 0.036 nan 8.250 nan 0.000 0.438 146 I N 1.033 121.445 120.570 -0.263 0.000 2.179 146 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 146 I C 2.308 178.261 176.117 -0.274 0.000 1.088 146 I CA 0.653 61.772 61.300 -0.302 0.000 1.357 146 I CB -0.262 37.445 38.000 -0.488 0.000 1.051 146 I HN 0.225 nan 8.210 nan 0.000 0.409 147 L N 1.007 121.985 121.223 -0.408 0.000 2.043 147 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 147 L C 2.612 179.373 176.870 -0.183 0.000 1.075 147 L CA 1.890 56.515 54.840 -0.358 0.000 0.752 147 L CB -0.544 41.201 42.059 -0.522 0.000 0.891 147 L HN 0.107 nan 8.230 nan 0.000 0.432 148 R N -0.591 119.817 120.500 -0.153 0.000 2.115 148 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 148 R C 1.997 178.259 176.300 -0.064 0.000 1.111 148 R CA 1.399 57.446 56.100 -0.088 0.000 0.976 148 R CB -0.323 29.933 30.300 -0.073 0.000 0.870 148 R HN 0.593 nan 8.270 nan 0.000 0.445 149 E N 0.940 121.100 120.200 -0.066 0.000 2.107 149 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 149 E C 2.088 178.678 176.600 -0.018 0.000 0.982 149 E CA 0.995 57.377 56.400 -0.031 0.000 0.809 149 E CB -0.141 29.553 29.700 -0.011 0.000 0.756 149 E HN 0.282 nan 8.360 nan 0.000 0.459 150 A N 2.373 125.178 122.820 -0.026 0.000 1.865 150 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 150 A C 2.561 180.135 177.584 -0.017 0.000 1.191 150 A CA 2.134 54.165 52.037 -0.011 0.000 0.623 150 A CB -0.831 18.154 19.000 -0.025 0.000 0.826 150 A HN 0.299 nan 8.150 nan 0.000 0.444 151 A N -0.225 122.577 122.820 -0.031 0.000 1.908 151 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 151 A C 2.155 179.730 177.584 -0.015 0.000 1.181 151 A CA 2.224 54.249 52.037 -0.021 0.000 0.627 151 A CB -0.533 18.453 19.000 -0.025 0.000 0.818 151 A HN 0.612 nan 8.150 nan 0.000 0.445 152 K N -0.511 119.879 120.400 -0.017 0.000 2.009 152 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 152 K C 1.188 177.783 176.600 -0.009 0.000 1.049 152 K CA 1.880 58.159 56.287 -0.013 0.000 0.929 152 K CB -0.326 32.164 32.500 -0.015 0.000 0.714 152 K HN 0.326 nan 8.250 nan 0.000 0.440 153 D N 0.116 120.512 120.400 -0.006 0.000 2.309 153 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 153 D C 1.286 177.586 176.300 -0.002 0.000 0.968 153 D CA 0.622 54.620 54.000 -0.003 0.000 0.882 153 D CB 0.361 41.162 40.800 0.001 0.000 0.918 153 D HN 0.046 nan 8.370 nan 0.000 0.503 154 V N -0.838 119.075 119.914 -0.001 0.000 3.528 154 V HA 0.240 4.360 4.120 -0.000 0.000 0.294 154 V C 1.373 177.467 176.094 -0.001 0.000 1.404 154 V CA 0.658 62.959 62.300 0.001 0.000 1.065 154 V CB 0.480 32.306 31.823 0.004 0.000 0.904 154 V HN 0.325 nan 8.190 nan 0.000 0.435 155 G N 1.196 109.994 108.800 -0.003 0.000 2.143 155 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 155 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 155 G C 0.134 175.031 174.900 -0.006 0.000 0.991 155 G CA 0.267 45.364 45.100 -0.005 0.000 0.689 155 G HN 0.492 nan 8.290 nan 0.000 0.522 156 I N 1.637 122.204 120.570 -0.006 0.000 2.471 156 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 156 I C 0.844 176.954 176.117 -0.011 0.000 1.079 156 I CA 0.182 61.477 61.300 -0.008 0.000 1.398 156 I CB 0.885 38.882 38.000 -0.006 0.000 1.403 156 I HN 0.266 nan 8.210 nan 0.000 0.530 157 D N 5.515 125.906 120.400 -0.015 0.000 2.525 157 D HA 0.103 4.743 4.640 -0.000 0.000 0.229 157 D C -0.004 176.285 176.300 -0.018 0.000 1.202 157 D CA -0.353 53.638 54.000 -0.015 0.000 0.828 157 D CB 0.055 40.846 40.800 -0.015 0.000 1.008 157 D HN 0.299 nan 8.370 nan 0.000 0.493 158 K N 0.277 120.665 120.400 -0.020 0.000 2.087 158 K HA 0.257 4.577 4.320 -0.000 0.000 0.255 158 K C 0.067 176.665 176.600 -0.004 0.000 0.988 158 K CA -0.795 55.480 56.287 -0.020 0.000 0.915 158 K CB 1.607 34.089 32.500 -0.031 0.000 1.043 158 K HN 0.040 nan 8.250 nan 0.000 0.457 159 E N 1.952 122.158 120.200 0.009 0.000 2.257 159 E HA 0.119 4.469 4.350 -0.000 0.000 0.278 159 E C -0.950 175.672 176.600 0.036 0.000 1.049 159 E CA -0.576 55.839 56.400 0.026 0.000 0.876 159 E CB 0.671 30.400 29.700 0.048 0.000 1.035 159 E HN 0.373 nan 8.360 nan 0.000 0.419 160 V N 1.935 121.862 119.914 0.021 0.000 2.769 160 V HA 0.889 5.008 4.120 -0.000 0.000 0.312 160 V C -0.499 175.600 176.094 0.008 0.000 1.061 160 V CA -0.087 62.224 62.300 0.019 0.000 0.931 160 V CB 1.609 33.430 31.823 -0.004 0.000 1.010 160 V HN 0.751 nan 8.190 nan 0.000 0.433 161 S N 1.498 117.205 115.700 0.011 0.000 2.661 161 S HA 0.433 4.903 4.470 -0.000 0.000 0.268 161 S C 1.035 175.639 174.600 0.006 0.000 1.162 161 S CA 0.063 58.249 58.200 -0.023 0.000 0.817 161 S CB 0.821 63.959 63.200 -0.104 0.000 1.141 161 S HN 2.296 nan 8.310 nan 0.000 0.477 162 S N 0.571 116.292 115.700 0.036 0.000 2.400 162 S HA -0.308 4.162 4.470 -0.000 0.000 0.234 162 S C 1.588 176.152 174.600 -0.060 0.000 1.049 162 S CA 1.988 60.221 58.200 0.056 0.000 1.039 162 S CB -1.401 61.731 63.200 -0.114 0.000 0.856 162 S HN 0.794 nan 8.310 nan 0.000 0.465 163 H N 1.110 120.143 119.070 -0.061 0.000 2.353 163 H HA 0.013 4.569 4.556 -0.000 0.000 0.298 163 H C 2.199 177.224 175.328 -0.505 0.000 1.103 163 H CA 1.456 57.340 56.048 -0.273 0.000 1.293 163 H CB -0.772 28.858 29.762 -0.219 0.000 1.372 163 H HN 0.506 nan 8.280 nan 0.000 0.501 164 I N 0.546 121.063 120.570 -0.088 0.000 2.361 164 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 164 I C 1.967 178.112 176.117 0.046 0.000 1.133 164 I CA 0.663 61.965 61.300 0.002 0.000 1.413 164 I CB -0.028 38.028 38.000 0.093 0.000 1.073 164 I HN 0.090 nan 8.210 nan 0.000 0.424 165 L N 0.132 121.378 121.223 0.037 0.000 2.056 165 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 165 L C 2.716 179.625 176.870 0.065 0.000 1.078 165 L CA 1.348 56.230 54.840 0.069 0.000 0.749 165 L CB -0.748 41.362 42.059 0.086 0.000 0.901 165 L HN 0.236 nan 8.230 nan 0.000 0.433 166 R N -0.182 120.328 120.500 0.016 0.000 2.091 166 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 166 R C 2.245 178.653 176.300 0.181 0.000 1.136 166 R CA 1.803 57.942 56.100 0.065 0.000 0.959 166 R CB -0.360 29.966 30.300 0.044 0.000 0.856 166 R HN 0.480 nan 8.270 nan 0.000 0.437 167 H N -0.772 118.384 119.070 0.144 0.000 2.387 167 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 167 H C 2.286 177.652 175.328 0.063 0.000 1.090 167 H CA 1.172 57.298 56.048 0.130 0.000 1.332 167 H CB 0.160 30.032 29.762 0.185 0.000 1.386 167 H HN 0.238 nan 8.280 nan 0.000 0.516 168 S N -0.248 115.581 115.700 0.214 0.000 2.382 168 S HA -0.220 4.249 4.470 -0.000 0.000 0.228 168 S C 1.885 176.504 174.600 0.031 0.000 1.027 168 S CA 1.442 59.699 58.200 0.095 0.000 0.991 168 S CB -0.269 63.011 63.200 0.133 0.000 0.823 168 S HN 0.514 nan 8.310 nan 0.000 0.469 169 H N 1.181 120.249 119.070 -0.003 0.000 2.357 169 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 169 H C 1.837 177.141 175.328 -0.040 0.000 1.082 169 H CA 1.506 57.536 56.048 -0.031 0.000 1.342 169 H CB -0.346 29.396 29.762 -0.033 0.000 1.389 169 H HN 0.329 nan 8.280 nan 0.000 0.511 170 I N -0.763 119.810 120.570 0.005 0.000 2.264 170 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 170 I C 2.684 178.712 176.117 -0.148 0.000 1.111 170 I CA 1.470 62.737 61.300 -0.054 0.000 1.382 170 I CB -0.385 37.647 38.000 0.053 0.000 1.060 170 I HN 0.276 nan 8.210 nan 0.000 0.418 171 S N 0.746 116.297 115.700 -0.247 0.000 2.368 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 171 S C 1.986 176.405 174.600 -0.302 0.000 1.030 171 S CA 1.319 59.258 58.200 -0.435 0.000 0.999 171 S CB -0.301 62.303 63.200 -0.994 0.000 0.844 171 S HN 0.357 nan 8.310 nan 0.000 0.459 172 L N 1.564 122.630 121.223 -0.261 0.000 2.046 172 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 172 L C 1.993 178.737 176.870 -0.210 0.000 1.077 172 L CA 1.759 56.473 54.840 -0.210 0.000 0.747 172 L CB -0.692 41.252 42.059 -0.192 0.000 0.896 172 L HN 0.376 nan 8.230 nan 0.000 0.432 173 L N -1.208 119.849 121.223 -0.276 0.000 2.156 173 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 173 L C 2.438 179.255 176.870 -0.087 0.000 1.095 173 L CA 1.002 55.721 54.840 -0.201 0.000 0.770 173 L CB -0.630 41.288 42.059 -0.235 0.000 0.914 173 L HN 0.209 nan 8.230 nan 0.000 0.439 174 S N -0.396 115.262 115.700 -0.069 0.000 2.368 174 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 174 S C 1.908 176.459 174.600 -0.081 0.000 1.029 174 S CA 1.189 59.375 58.200 -0.023 0.000 0.988 174 S CB -0.186 62.988 63.200 -0.042 0.000 0.838 174 S HN 0.467 nan 8.310 nan 0.000 0.462 175 Q N 0.594 120.330 119.800 -0.107 0.000 2.364 175 Q HA -0.005 4.335 4.340 -0.000 0.000 0.207 175 Q C 1.517 177.477 176.000 -0.067 0.000 0.970 175 Q CA 0.711 56.459 55.803 -0.090 0.000 0.888 175 Q CB -0.081 28.604 28.738 -0.088 0.000 0.951 175 Q HN 0.593 nan 8.270 nan 0.000 0.469 176 Q N -0.649 119.113 119.800 -0.064 0.000 2.320 176 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 176 Q C 0.469 176.452 176.000 -0.029 0.000 0.910 176 Q CA 0.320 56.096 55.803 -0.046 0.000 0.946 176 Q CB 0.749 29.455 28.738 -0.053 0.000 1.062 176 Q HN 0.480 nan 8.270 nan 0.000 0.503 177 G N 1.057 109.843 108.800 -0.023 0.000 2.221 177 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 177 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 177 G C 0.131 175.046 174.900 0.024 0.000 1.041 177 G CA 0.038 45.138 45.100 -0.000 0.000 0.807 177 G HN 0.235 nan 8.290 nan 0.000 0.502 178 V N 1.298 121.230 119.914 0.030 0.000 2.583 178 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 178 V C 1.394 177.536 176.094 0.079 0.000 1.051 178 V CA 0.055 62.373 62.300 0.030 0.000 1.010 178 V CB 1.393 33.213 31.823 -0.005 0.000 0.988 178 V HN 1.030 nan 8.190 nan 0.000 0.478 179 S N 4.676 120.398 115.700 0.037 0.000 2.584 179 S HA 0.133 4.603 4.470 -0.000 0.000 0.270 179 S C 0.917 175.443 174.600 -0.122 0.000 1.346 179 S CA -0.304 57.905 58.200 0.014 0.000 1.018 179 S CB 0.713 63.906 63.200 -0.011 0.000 0.899 179 S HN 0.636 nan 8.310 nan 0.000 0.542 180 L N 1.680 122.686 121.223 -0.361 0.000 2.046 180 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 180 L C 2.458 179.154 176.870 -0.290 0.000 1.077 180 L CA 2.395 56.873 54.840 -0.603 0.000 0.747 180 L CB -1.227 40.277 42.059 -0.925 0.000 0.896 180 L HN 0.990 nan 8.230 nan 0.000 0.432 181 K N 0.201 120.492 120.400 -0.182 0.000 2.032 181 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 181 K C 1.923 178.470 176.600 -0.088 0.000 1.048 181 K CA 1.995 58.220 56.287 -0.103 0.000 0.927 181 K CB -0.685 31.782 32.500 -0.054 0.000 0.712 181 K HN 0.370 nan 8.250 nan 0.000 0.441 182 A N 0.895 123.670 122.820 -0.076 0.000 1.898 182 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 182 A C 1.328 178.874 177.584 -0.063 0.000 1.181 182 A CA 0.946 52.953 52.037 -0.051 0.000 0.620 182 A CB -0.609 18.372 19.000 -0.031 0.000 0.819 182 A HN 0.355 nan 8.150 nan 0.000 0.442 186 R N 1.005 121.485 120.500 -0.033 0.000 2.112 186 R HA 0.171 4.511 4.340 -0.000 0.000 0.216 186 R C 1.338 177.631 176.300 -0.013 0.000 1.080 186 R CA 0.968 57.060 56.100 -0.012 0.000 0.996 186 R CB 0.354 30.668 30.300 0.024 0.000 0.902 186 R HN -0.058 nan 8.270 nan 0.000 0.449 187 V N 0.392 120.297 119.914 -0.015 0.000 3.643 187 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 187 V C 0.324 176.415 176.094 -0.005 0.000 1.351 187 V CA 0.767 63.071 62.300 0.006 0.000 1.073 187 V CB 0.483 32.330 31.823 0.040 0.000 0.863 187 V HN 0.712 nan 8.190 nan 0.000 0.436 188 G N 0.234 109.013 108.800 -0.036 0.000 2.814 188 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.677 188 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.677 188 G C -0.009 174.866 174.900 -0.041 0.000 1.429 188 G CA 0.086 45.208 45.100 0.037 0.000 0.868 188 G HN 0.437 nan 8.290 nan 0.000 0.553 189 H N -0.077 119.024 119.070 0.052 0.000 2.526 189 H HA 0.232 4.788 4.556 -0.000 0.000 0.274 189 H C 1.914 177.326 175.328 0.140 0.000 0.999 189 H CA 0.614 56.705 56.048 0.071 0.000 1.157 189 H CB 0.258 30.030 29.762 0.017 0.000 1.407 189 H HN 0.668 nan 8.280 nan 0.000 0.568 190 S N 1.507 117.326 115.700 0.199 0.000 2.531 190 S HA -0.003 4.467 4.470 -0.000 0.000 0.279 190 S C 0.467 175.146 174.600 0.131 0.000 1.305 190 S CA -0.287 58.014 58.200 0.168 0.000 1.058 190 S CB 0.860 64.135 63.200 0.124 0.000 0.899 190 S HN 0.445 nan 8.310 nan 0.000 0.493 191 D N 1.923 122.377 120.400 0.089 0.000 2.835 191 D HA -0.210 4.430 4.640 -0.000 0.000 0.230 191 D C 0.801 177.062 176.300 -0.065 0.000 1.130 191 D CA 1.303 55.286 54.000 -0.028 0.000 0.738 191 D CB -1.869 38.941 40.800 0.018 0.000 1.090 191 D HN 0.977 nan 8.370 nan 0.000 0.433 192 H N -0.547 118.546 119.070 0.038 0.000 2.489 192 H HA -0.029 4.527 4.556 -0.000 0.000 0.293 192 H C 1.871 177.210 175.328 0.019 0.000 1.066 192 H CA 1.211 57.274 56.048 0.025 0.000 1.305 192 H CB -0.199 29.586 29.762 0.037 0.000 1.386 192 H HN 0.319 nan 8.280 nan 0.000 0.551 193 R N 0.316 120.501 120.500 -0.525 0.000 2.096 193 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 193 R C 2.248 178.483 176.300 -0.108 0.000 1.127 193 R CA 1.848 57.789 56.100 -0.264 0.000 0.968 193 R CB -0.039 30.083 30.300 -0.296 0.000 0.861 193 R HN 0.330 nan 8.270 nan 0.000 0.440 194 T N -0.122 114.369 114.554 -0.105 0.000 2.812 194 T HA -0.078 4.271 4.350 -0.000 0.000 0.264 194 T C 1.798 176.511 174.700 0.021 0.000 1.042 194 T CA 1.591 63.663 62.100 -0.046 0.000 1.140 194 T CB -0.187 68.645 68.868 -0.062 0.000 0.870 194 T HN 0.276 nan 8.240 nan 0.000 0.445 195 T N 2.946 117.523 114.554 0.039 0.000 2.720 195 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 195 T C 1.886 176.646 174.700 0.100 0.000 1.037 195 T CA 0.701 62.841 62.100 0.068 0.000 1.144 195 T CB -0.366 68.532 68.868 0.050 0.000 0.864 195 T HN 0.062 nan 8.240 nan 0.000 0.444 196 L N 1.663 122.943 121.223 0.094 0.000 2.017 196 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 196 L C 2.847 179.822 176.870 0.174 0.000 1.073 196 L CA 2.386 57.304 54.840 0.129 0.000 0.745 196 L CB -1.490 40.634 42.059 0.110 0.000 0.894 196 L HN 0.432 nan 8.230 nan 0.000 0.432 197 S N -0.970 114.813 115.700 0.139 0.000 2.423 197 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 197 S C 2.003 176.742 174.600 0.232 0.000 1.014 197 S CA 0.879 59.186 58.200 0.179 0.000 0.965 197 S CB -0.409 62.891 63.200 0.166 0.000 0.785 197 S HN 0.413 nan 8.310 nan 0.000 0.495 198 I N -0.114 120.580 120.570 0.207 0.000 2.193 198 I HA -0.040 4.130 4.170 -0.000 0.000 0.240 198 I C 2.444 178.671 176.117 0.183 0.000 1.084 198 I CA 1.406 62.820 61.300 0.190 0.000 1.365 198 I CB -0.557 37.504 38.000 0.101 0.000 1.064 198 I HN 0.263 nan 8.210 nan 0.000 0.410 199 Y N 1.825 122.154 120.300 0.049 0.000 2.069 199 Y HA -0.365 4.185 4.550 0.000 0.000 0.278 199 Y C 2.777 178.701 175.900 0.040 0.000 1.175 199 Y CA 2.123 60.235 58.100 0.021 0.000 1.134 199 Y CB -0.398 38.068 38.460 0.010 0.000 0.965 199 Y HN 0.085 nan 8.280 nan 0.000 0.498 200 S N -1.238 114.538 115.700 0.126 0.000 2.382 200 S HA -0.255 4.215 4.470 -0.000 0.000 0.228 200 S C 1.766 176.367 174.600 0.002 0.000 1.027 200 S CA 1.414 59.631 58.200 0.029 0.000 0.991 200 S CB -0.690 62.582 63.200 0.120 0.000 0.823 200 S HN 0.778 nan 8.310 nan 0.000 0.469 201 H N 1.295 120.369 119.070 0.007 0.000 2.357 201 H HA 0.024 4.580 4.556 0.000 0.000 0.301 201 H C 1.799 177.109 175.328 -0.030 0.000 1.082 201 H CA 1.724 57.782 56.048 0.016 0.000 1.342 201 H CB -0.348 29.457 29.762 0.072 0.000 1.389 201 H HN 0.146 nan 8.280 nan 0.000 0.511 202 V N 0.459 120.284 119.914 -0.149 0.000 2.323 202 V HA -0.229 3.890 4.120 -0.000 0.000 0.244 202 V C 2.748 178.669 176.094 -0.287 0.000 1.041 202 V CA 2.063 64.226 62.300 -0.227 0.000 1.025 202 V CB -0.881 30.854 31.823 -0.147 0.000 0.656 202 V HN 0.823 nan 8.190 nan 0.000 0.451 203 T N -1.851 112.483 114.554 -0.368 0.000 2.833 203 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 203 T C 1.743 176.306 174.700 -0.228 0.000 1.054 203 T CA 1.750 63.638 62.100 -0.354 0.000 1.135 203 T CB -0.357 68.198 68.868 -0.522 0.000 0.869 203 T HN 0.566 nan 8.240 nan 0.000 0.466 204 E N 0.472 120.545 120.200 -0.211 0.000 2.106 204 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 204 E C 0.811 177.307 176.600 -0.174 0.000 0.984 204 E CA 0.590 56.895 56.400 -0.158 0.000 0.806 204 E CB 0.063 29.689 29.700 -0.124 0.000 0.750 204 E HN 0.477 nan 8.360 nan 0.000 0.458 208 K N 0.683 121.047 120.400 -0.059 0.000 2.209 208 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 208 K C 0.541 177.118 176.600 -0.039 0.000 1.048 208 K CA 0.980 57.240 56.287 -0.046 0.000 0.940 208 K CB 0.081 32.551 32.500 -0.049 0.000 0.729 208 K HN 0.172 nan 8.250 nan 0.000 0.451 213 K N 1.005 121.396 120.400 -0.015 0.000 2.026 213 K HA 0.176 4.496 4.320 -0.000 0.000 0.208 213 K C 1.675 178.268 176.600 -0.012 0.000 1.048 213 K CA 1.452 57.730 56.287 -0.014 0.000 0.929 213 K CB -0.233 32.257 32.500 -0.018 0.000 0.713 213 K HN 0.193 nan 8.250 nan 0.000 0.439 214 L N 0.641 121.857 121.223 -0.011 0.000 2.127 214 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 214 L C 2.263 179.128 176.870 -0.008 0.000 1.089 214 L CA 1.049 55.883 54.840 -0.009 0.000 0.757 214 L CB -0.294 41.760 42.059 -0.009 0.000 0.899 214 L HN 0.225 nan 8.230 nan 0.000 0.434 215 E N -0.045 120.150 120.200 -0.008 0.000 2.331 215 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 215 E C 1.931 178.527 176.600 -0.006 0.000 1.008 215 E CA 0.930 57.326 56.400 -0.006 0.000 0.843 215 E CB 0.129 29.825 29.700 -0.007 0.000 0.761 215 E HN 0.377 nan 8.360 nan 0.000 0.507 216 Q N -0.535 119.261 119.800 -0.006 0.000 2.451 216 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 216 Q C -0.122 175.875 176.000 -0.005 0.000 0.947 216 Q CA 0.184 55.984 55.803 -0.005 0.000 0.937 216 Q CB 0.370 29.104 28.738 -0.006 0.000 1.025 216 Q HN 0.110 nan 8.270 nan 0.000 0.511 217 V N 2.240 122.151 119.914 -0.005 0.000 2.406 217 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 217 V C 0.195 176.287 176.094 -0.004 0.000 1.043 217 V CA -0.465 61.833 62.300 -0.004 0.000 0.915 217 V CB 1.355 33.175 31.823 -0.005 0.000 0.988 217 V HN -0.041 nan 8.190 nan 0.000 0.466 218 K N 4.915 125.313 120.400 -0.003 0.000 2.535 218 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 218 K C -0.841 175.758 176.600 -0.002 0.000 0.942 218 K CA -0.495 55.790 56.287 -0.002 0.000 0.798 218 K CB 2.241 34.739 32.500 -0.002 0.000 1.267 218 K HN 0.570 nan 8.250 nan 0.000 0.434 219 L N 1.730 122.952 121.223 -0.002 0.000 3.016 219 L HA 0.400 4.740 4.340 -0.000 0.000 0.267 219 L C 0.789 177.658 176.870 -0.001 0.000 1.182 219 L CA -0.283 54.556 54.840 -0.001 0.000 0.997 219 L CB 1.327 43.385 42.059 -0.001 0.000 1.354 219 L HN 0.722 nan 8.230 nan 0.000 0.569 220 G N 0.000 108.799 108.800 -0.001 0.000 5.446 220 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 220 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 220 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925