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 1xrh_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSSKISRETL HQLIENKLCQ AGLKREHAAT VAEVLVYADA RGIHSHGAVR DATA SEQUENCE VEYYAERISK GGTNREPEFR LEETGPCSAI LHADNAAGQV AAKXGXEHAI DATA SEQUENCE KTAQQNGVAV VGISRXGHSG AISYFVQQAA RAGFIGISXC QSDPXVVPFG DATA SEQUENCE GAEIYYGTNP LAFAAPGEGD EILTFDXATT VQAWGKVLDA RSRNXSIPDT DATA SEQUENCE WAVDKNGVPT TDPFAVHALL PAAGPKGYGL XXXIDVLSGV LLGLPFGRQV DATA SEQUENCE SSXYDDLHAG RNLGQLHIVI NPNFFSSSEL FRQHLSQTXR ELNAITPAPG DATA SEQUENCE FNQVYYPGQD QDIKQRKAAV EGIEIVDDIY QYLISDALYN TSYE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 S N 1.630 117.318 115.700 -0.019 0.000 2.594 2 S HA 0.720 5.189 4.470 -0.000 0.000 0.296 2 S C -0.217 174.356 174.600 -0.045 0.000 1.124 2 S CA -0.394 57.786 58.200 -0.032 0.000 1.011 2 S CB 1.793 64.972 63.200 -0.035 0.000 1.016 2 S HN 0.286 nan 8.310 nan 0.000 0.485 3 S N 2.556 118.215 115.700 -0.067 0.000 2.718 3 S HA 0.584 5.054 4.470 -0.000 0.000 0.300 3 S C -0.679 173.870 174.600 -0.085 0.000 1.117 3 S CA -1.053 57.083 58.200 -0.107 0.000 1.002 3 S CB 0.963 64.031 63.200 -0.220 0.000 1.092 3 S HN 0.519 nan 8.310 nan 0.000 0.542 4 K N 1.161 121.510 120.400 -0.085 0.000 2.345 4 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 4 K C -1.175 175.387 176.600 -0.062 0.000 0.934 4 K CA -0.407 55.852 56.287 -0.047 0.000 0.801 4 K CB 2.215 34.700 32.500 -0.024 0.000 1.137 4 K HN 0.551 nan 8.250 nan 0.000 0.424 5 I N 0.917 121.472 120.570 -0.024 0.000 2.828 5 I HA 0.246 4.416 4.170 -0.000 0.000 0.302 5 I C -0.132 176.007 176.117 0.037 0.000 1.101 5 I CA -0.525 60.772 61.300 -0.004 0.000 1.031 5 I CB 2.190 40.206 38.000 0.026 0.000 1.231 5 I HN 0.746 nan 8.210 nan 0.000 0.427 6 S N 5.763 121.491 115.700 0.046 0.000 2.592 6 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 6 S C 1.130 175.777 174.600 0.078 0.000 1.326 6 S CA -0.317 57.915 58.200 0.053 0.000 1.024 6 S CB 1.581 64.808 63.200 0.045 0.000 0.921 6 S HN 0.874 nan 8.310 nan 0.000 0.527 7 R N 1.052 121.597 120.500 0.074 0.000 2.112 7 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 7 R C 1.857 178.228 176.300 0.117 0.000 1.137 7 R CA 2.427 58.583 56.100 0.092 0.000 0.944 7 R CB -0.529 29.812 30.300 0.067 0.000 0.857 7 R HN 0.843 nan 8.270 nan 0.000 0.435 8 E N -0.958 119.294 120.200 0.087 0.000 2.153 8 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 8 E C 1.904 178.584 176.600 0.134 0.000 0.988 8 E CA 1.943 58.398 56.400 0.092 0.000 0.811 8 E CB -0.093 29.638 29.700 0.050 0.000 0.746 8 E HN 0.440 nan 8.360 nan 0.000 0.466 9 T N 0.722 115.347 114.554 0.118 0.000 2.812 9 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 9 T C 1.868 176.654 174.700 0.144 0.000 1.042 9 T CA 0.432 62.606 62.100 0.125 0.000 1.140 9 T CB -0.199 68.740 68.868 0.118 0.000 0.870 9 T HN 0.075 nan 8.240 nan 0.000 0.445 10 L N 0.389 121.704 121.223 0.153 0.000 2.046 10 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 10 L C 2.662 179.605 176.870 0.122 0.000 1.077 10 L CA 1.966 56.895 54.840 0.148 0.000 0.747 10 L CB -0.410 41.739 42.059 0.151 0.000 0.896 10 L HN 0.392 nan 8.230 nan 0.000 0.432 11 H N -0.663 118.457 119.070 0.083 0.000 2.319 11 H HA -0.289 4.267 4.556 0.000 0.000 0.299 11 H C 2.264 177.629 175.328 0.062 0.000 1.092 11 H CA 2.351 58.443 56.048 0.074 0.000 1.302 11 H CB 0.130 29.933 29.762 0.068 0.000 1.373 11 H HN 0.251 nan 8.280 nan 0.000 0.497 12 Q N 0.204 120.097 119.800 0.154 0.000 2.119 12 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 12 Q C 2.355 178.362 176.000 0.012 0.000 0.972 12 Q CA 1.501 57.363 55.803 0.098 0.000 0.847 12 Q CB -0.248 28.561 28.738 0.119 0.000 0.903 12 Q HN 0.610 nan 8.270 nan 0.000 0.433 13 L N -0.477 120.755 121.223 0.014 0.000 2.046 13 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 13 L C 2.237 179.082 176.870 -0.041 0.000 1.077 13 L CA 1.130 55.956 54.840 -0.024 0.000 0.747 13 L CB -0.441 41.607 42.059 -0.018 0.000 0.896 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 I N -0.623 119.924 120.570 -0.037 0.000 2.252 14 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 14 I C 2.621 178.708 176.117 -0.051 0.000 1.102 14 I CA 1.118 62.404 61.300 -0.024 0.000 1.385 14 I CB -0.288 37.700 38.000 -0.020 0.000 1.064 14 I HN 0.322 nan 8.210 nan 0.000 0.414 15 E N 1.261 121.386 120.200 -0.125 0.000 2.077 15 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 15 E C 1.875 178.457 176.600 -0.030 0.000 0.989 15 E CA 1.367 57.708 56.400 -0.097 0.000 0.800 15 E CB 0.092 29.723 29.700 -0.116 0.000 0.746 15 E HN 0.453 nan 8.360 nan 0.000 0.452 16 N N 0.803 119.486 118.700 -0.028 0.000 2.142 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 16 N C 1.728 177.227 175.510 -0.019 0.000 1.023 16 N CA 1.065 54.104 53.050 -0.019 0.000 0.852 16 N CB -0.331 38.140 38.487 -0.026 0.000 0.998 16 N HN 0.041 nan 8.380 nan 0.000 0.424 17 K N 0.810 121.194 120.400 -0.027 0.000 2.057 17 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 17 K C 1.497 178.122 176.600 0.041 0.000 1.049 17 K CA 0.787 57.067 56.287 -0.011 0.000 0.931 17 K CB -0.292 32.193 32.500 -0.024 0.000 0.714 17 K HN -0.035 nan 8.250 nan 0.000 0.440 18 L N 0.252 121.503 121.223 0.047 0.000 2.376 18 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 18 L C 2.214 179.106 176.870 0.037 0.000 1.133 18 L CA 0.961 55.835 54.840 0.056 0.000 0.816 18 L CB -1.052 41.038 42.059 0.051 0.000 0.933 18 L HN 0.323 nan 8.230 nan 0.000 0.449 19 C N -1.174 118.140 119.300 0.023 0.000 2.466 19 C HA -0.131 4.329 4.460 -0.000 0.000 0.278 19 C C 2.890 177.891 174.990 0.018 0.000 1.288 19 C CA 0.489 59.517 59.018 0.018 0.000 1.722 19 C CB -0.303 27.444 27.740 0.011 0.000 2.017 19 C HN 0.581 nan 8.230 nan 0.000 0.488 20 Q N 0.327 120.138 119.800 0.018 0.000 2.170 20 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 20 Q C 2.172 178.194 176.000 0.037 0.000 0.976 20 Q CA 1.701 57.515 55.803 0.019 0.000 0.858 20 Q CB -0.172 28.571 28.738 0.008 0.000 0.907 20 Q HN 0.698 nan 8.270 nan 0.000 0.433 21 A N -0.761 122.091 122.820 0.053 0.000 2.066 21 A HA 0.093 4.413 4.320 -0.000 0.000 0.218 21 A C 1.587 179.199 177.584 0.047 0.000 1.157 21 A CA 1.495 53.575 52.037 0.071 0.000 0.670 21 A CB -0.091 18.961 19.000 0.087 0.000 0.804 21 A HN 0.590 nan 8.150 nan 0.000 0.453 22 G N -2.355 106.464 108.800 0.032 0.000 2.935 22 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.213 22 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.213 22 G C 0.072 174.980 174.900 0.013 0.000 0.984 22 G CA -0.142 44.971 45.100 0.020 0.000 0.790 22 G HN 0.243 nan 8.290 nan 0.000 0.538 23 L N 1.668 122.904 121.223 0.021 0.000 2.417 23 L HA 0.374 4.714 4.340 -0.000 0.000 0.268 23 L C 0.970 177.843 176.870 0.004 0.000 1.158 23 L CA -0.452 54.405 54.840 0.029 0.000 0.819 23 L CB 0.724 42.818 42.059 0.058 0.000 1.112 23 L HN 0.058 nan 8.230 nan 0.000 0.458 24 K N 1.320 121.693 120.400 -0.046 0.000 2.397 24 K HA -0.047 4.273 4.320 -0.000 0.000 0.265 24 K C 0.945 177.528 176.600 -0.029 0.000 0.982 24 K CA -0.018 56.211 56.287 -0.096 0.000 0.931 24 K CB 0.666 33.000 32.500 -0.276 0.000 0.943 24 K HN 0.454 nan 8.250 nan 0.000 0.501 25 R N 1.863 122.353 120.500 -0.016 0.000 2.075 25 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 25 R C 1.938 178.272 176.300 0.056 0.000 1.126 25 R CA 1.833 57.947 56.100 0.023 0.000 0.963 25 R CB 0.064 30.377 30.300 0.023 0.000 0.858 25 R HN 0.757 nan 8.270 nan 0.000 0.435 26 E N -0.770 119.458 120.200 0.047 0.000 2.153 26 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 26 E C 1.381 178.114 176.600 0.222 0.000 0.988 26 E CA 1.426 57.891 56.400 0.108 0.000 0.811 26 E CB -0.455 29.297 29.700 0.087 0.000 0.746 26 E HN 0.671 nan 8.360 nan 0.000 0.466 27 H N 0.689 119.788 119.070 0.049 0.000 2.372 27 H HA 0.144 4.700 4.556 -0.000 0.000 0.301 27 H C 2.328 177.668 175.328 0.020 0.000 1.065 27 H CA 0.597 56.673 56.048 0.045 0.000 1.364 27 H CB 0.184 29.977 29.762 0.051 0.000 1.406 27 H HN 0.325 nan 8.280 nan 0.000 0.521 28 A N 1.393 124.300 122.820 0.145 0.000 1.978 28 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 28 A C 2.521 180.124 177.584 0.032 0.000 1.170 28 A CA 1.393 53.465 52.037 0.059 0.000 0.636 28 A CB -0.752 18.271 19.000 0.038 0.000 0.810 28 A HN 0.472 nan 8.150 nan 0.000 0.448 29 A N -1.001 121.869 122.820 0.083 0.000 1.858 29 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 29 A C 2.336 180.006 177.584 0.144 0.000 1.190 29 A CA 2.329 54.448 52.037 0.136 0.000 0.617 29 A CB -1.357 17.754 19.000 0.185 0.000 0.827 29 A HN 0.415 nan 8.150 nan 0.000 0.443 30 T N -0.242 114.375 114.554 0.106 0.000 2.708 30 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 30 T C 1.904 176.592 174.700 -0.019 0.000 1.037 30 T CA 1.585 63.718 62.100 0.055 0.000 1.146 30 T CB -0.505 68.388 68.868 0.042 0.000 0.865 30 T HN 0.138 nan 8.240 nan 0.000 0.435 31 V N 1.823 121.723 119.914 -0.024 0.000 2.252 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 31 V C 2.899 178.974 176.094 -0.032 0.000 1.056 31 V CA 1.904 64.171 62.300 -0.055 0.000 1.022 31 V CB -1.263 30.517 31.823 -0.071 0.000 0.641 31 V HN 0.554 nan 8.190 nan 0.000 0.445 32 A N -0.633 122.157 122.820 -0.050 0.000 1.940 32 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 32 A C 2.297 179.893 177.584 0.021 0.000 1.176 32 A CA 2.149 54.114 52.037 -0.120 0.000 0.631 32 A CB -0.539 18.161 19.000 -0.501 0.000 0.814 32 A HN 0.686 nan 8.150 nan 0.000 0.446 33 E N -0.095 120.187 120.200 0.136 0.000 2.051 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 33 E C 1.848 178.446 176.600 -0.005 0.000 0.991 33 E CA 1.636 58.151 56.400 0.192 0.000 0.799 33 E CB -0.155 29.636 29.700 0.152 0.000 0.748 33 E HN 0.333 nan 8.360 nan 0.000 0.449 34 V N 1.618 121.367 119.914 -0.275 0.000 2.407 34 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 34 V C 2.473 178.551 176.094 -0.026 0.000 1.055 34 V CA 1.399 63.423 62.300 -0.459 0.000 1.049 34 V CB -0.490 30.962 31.823 -0.618 0.000 0.662 34 V HN 0.342 nan 8.190 nan 0.000 0.455 35 L N -0.417 120.843 121.223 0.061 0.000 2.109 35 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 35 L C 2.445 179.420 176.870 0.175 0.000 1.086 35 L CA 0.919 55.854 54.840 0.159 0.000 0.760 35 L CB -0.609 41.559 42.059 0.181 0.000 0.910 35 L HN 0.216 nan 8.230 nan 0.000 0.437 36 V N -0.838 119.180 119.914 0.173 0.000 2.515 36 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 36 V C 2.233 178.433 176.094 0.176 0.000 1.058 36 V CA 1.546 63.953 62.300 0.179 0.000 1.064 36 V CB -0.740 31.209 31.823 0.211 0.000 0.675 36 V HN 0.409 nan 8.190 nan 0.000 0.461 37 Y N 1.920 122.267 120.300 0.079 0.000 2.081 37 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 37 Y C 2.414 178.341 175.900 0.045 0.000 1.163 37 Y CA 2.036 60.185 58.100 0.082 0.000 1.135 37 Y CB -0.689 37.855 38.460 0.139 0.000 0.970 37 Y HN 0.138 nan 8.280 nan 0.000 0.498 38 A N 0.369 123.269 122.820 0.133 0.000 1.865 38 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 38 A C 2.051 179.575 177.584 -0.099 0.000 1.191 38 A CA 2.124 54.155 52.037 -0.009 0.000 0.623 38 A CB -1.092 18.010 19.000 0.170 0.000 0.826 38 A HN 0.617 nan 8.150 nan 0.000 0.444 39 D N -0.088 120.323 120.400 0.019 0.000 2.123 39 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 39 D C 2.243 178.510 176.300 -0.056 0.000 0.992 39 D CA 1.551 55.573 54.000 0.037 0.000 0.833 39 D CB -0.407 40.520 40.800 0.212 0.000 0.954 39 D HN 0.427 nan 8.370 nan 0.000 0.455 40 A N 0.943 123.733 122.820 -0.050 0.000 1.978 40 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 40 A C 2.037 179.527 177.584 -0.157 0.000 1.170 40 A CA 1.152 53.146 52.037 -0.071 0.000 0.636 40 A CB -0.374 18.591 19.000 -0.059 0.000 0.810 40 A HN 0.171 nan 8.150 nan 0.000 0.448 41 R N -1.637 118.701 120.500 -0.270 0.000 2.310 41 R HA 0.231 4.571 4.340 -0.000 0.000 0.202 41 R C 1.276 177.425 176.300 -0.251 0.000 0.933 41 R CA 0.531 56.464 56.100 -0.278 0.000 1.054 41 R CB 0.002 30.063 30.300 -0.399 0.000 0.985 41 R HN 0.682 nan 8.270 nan 0.000 0.489 42 G N 1.346 109.933 108.800 -0.355 0.000 2.175 42 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 42 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 42 G C 0.381 174.993 174.900 -0.480 0.000 0.982 42 G CA -0.301 44.513 45.100 -0.475 0.000 0.641 42 G HN 0.290 nan 8.290 nan 0.000 0.527 43 I N 2.662 123.037 120.570 -0.326 0.000 2.330 43 I HA 0.181 4.351 4.170 -0.000 0.000 0.280 43 I C 1.739 177.841 176.117 -0.026 0.000 1.069 43 I CA -0.681 60.546 61.300 -0.121 0.000 1.873 43 I CB -0.349 37.600 38.000 -0.085 0.000 1.476 43 I HN 0.068 nan 8.210 nan 0.000 0.813 44 H N 1.482 120.597 119.070 0.075 0.000 2.422 44 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 44 H C 2.406 177.784 175.328 0.084 0.000 1.098 44 H CA 1.746 57.838 56.048 0.074 0.000 1.315 44 H CB -0.062 29.729 29.762 0.048 0.000 1.382 44 H HN 0.575 nan 8.280 nan 0.000 0.523 45 S N 0.337 116.163 115.700 0.209 0.000 2.469 45 S HA -0.146 4.323 4.470 -0.000 0.000 0.238 45 S C 1.119 175.732 174.600 0.021 0.000 0.998 45 S CA 1.083 59.346 58.200 0.105 0.000 0.957 45 S CB -0.273 62.991 63.200 0.107 0.000 0.764 45 S HN 0.481 nan 8.310 nan 0.000 0.514 46 H N 0.581 119.710 119.070 0.098 0.000 2.528 46 H HA 0.546 5.102 4.556 -0.000 0.000 0.282 46 H C 1.196 176.614 175.328 0.151 0.000 1.097 46 H CA -0.051 56.083 56.048 0.144 0.000 1.121 46 H CB 0.219 30.078 29.762 0.162 0.000 1.590 46 H HN 0.463 nan 8.280 nan 0.000 0.553 47 G N -0.389 108.542 108.800 0.218 0.000 2.945 47 G HA2 0.382 4.342 3.960 -0.000 0.000 0.156 47 G HA3 0.382 4.342 3.960 -0.000 0.000 0.156 47 G C 1.334 176.330 174.900 0.160 0.000 1.375 47 G CA -0.036 45.186 45.100 0.203 0.000 1.039 47 G HN 0.302 nan 8.290 nan 0.000 0.586 48 A N -1.072 121.844 122.820 0.161 0.000 1.986 48 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 48 A C 2.456 180.103 177.584 0.105 0.000 1.171 48 A CA 2.029 54.152 52.037 0.143 0.000 0.640 48 A CB -0.856 18.235 19.000 0.152 0.000 0.811 48 A HN 1.030 nan 8.150 nan 0.000 0.451 49 V N 0.038 119.999 119.914 0.077 0.000 2.660 49 V HA -0.227 3.893 4.120 -0.000 0.000 0.257 49 V C 2.180 178.242 176.094 -0.053 0.000 1.088 49 V CA 2.142 64.459 62.300 0.028 0.000 1.106 49 V CB -0.762 31.075 31.823 0.023 0.000 0.686 49 V HN 0.552 nan 8.190 nan 0.000 0.481 50 R N -0.733 119.707 120.500 -0.101 0.000 2.276 50 R HA 0.133 4.473 4.340 -0.000 0.000 0.196 50 R C 1.997 178.078 176.300 -0.367 0.000 0.961 50 R CA 0.892 56.802 56.100 -0.317 0.000 1.024 50 R CB -0.587 29.451 30.300 -0.437 0.000 0.940 50 R HN 0.530 nan 8.270 nan 0.000 0.480 51 V N 1.205 121.082 119.914 -0.061 0.000 2.287 51 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 51 V C 2.404 178.553 176.094 0.092 0.000 1.053 51 V CA 2.009 64.378 62.300 0.115 0.000 1.027 51 V CB -0.434 31.557 31.823 0.280 0.000 0.646 51 V HN 0.355 nan 8.190 nan 0.000 0.447 52 E N -0.819 119.347 120.200 -0.057 0.000 2.085 52 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 52 E C 2.168 178.748 176.600 -0.033 0.000 0.994 52 E CA 1.843 58.144 56.400 -0.165 0.000 0.801 52 E CB -0.223 29.164 29.700 -0.522 0.000 0.743 52 E HN 0.767 nan 8.360 nan 0.000 0.453 53 Y N -0.202 119.840 120.300 -0.430 0.000 2.242 53 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 53 Y C 1.676 177.431 175.900 -0.241 0.000 1.137 53 Y CA 1.489 59.196 58.100 -0.655 0.000 1.181 53 Y CB -0.399 37.404 38.460 -1.096 0.000 0.989 53 Y HN 0.078 nan 8.280 nan 0.000 0.527 54 Y N 0.295 120.389 120.300 -0.344 0.000 2.181 54 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 54 Y C 2.783 178.531 175.900 -0.253 0.000 1.146 54 Y CA 0.757 58.642 58.100 -0.358 0.000 1.164 54 Y CB -1.454 36.946 38.460 -0.100 0.000 0.982 54 Y HN 0.268 nan 8.280 nan 0.000 0.515 55 A N -0.047 122.815 122.820 0.071 0.000 1.883 55 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 55 A C 2.280 179.851 177.584 -0.022 0.000 1.186 55 A CA 1.978 54.073 52.037 0.097 0.000 0.624 55 A CB -0.805 18.346 19.000 0.253 0.000 0.822 55 A HN 0.519 nan 8.150 nan 0.000 0.444 56 E N -0.615 119.468 120.200 -0.196 0.000 2.077 56 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 56 E C 2.319 178.665 176.600 -0.423 0.000 0.989 56 E CA 1.287 57.347 56.400 -0.567 0.000 0.800 56 E CB -0.129 29.096 29.700 -0.793 0.000 0.746 56 E HN 0.621 nan 8.360 nan 0.000 0.452 57 R N 0.384 120.640 120.500 -0.407 0.000 2.075 57 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 57 R C 2.399 178.567 176.300 -0.220 0.000 1.126 57 R CA 1.221 57.111 56.100 -0.350 0.000 0.963 57 R CB -0.235 29.798 30.300 -0.445 0.000 0.858 57 R HN 0.188 nan 8.270 nan 0.000 0.435 58 I N 0.742 121.220 120.570 -0.152 0.000 2.163 58 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 58 I C 2.646 178.731 176.117 -0.053 0.000 1.085 58 I CA 1.622 62.875 61.300 -0.078 0.000 1.347 58 I CB -0.400 37.580 38.000 -0.033 0.000 1.044 58 I HN 0.329 nan 8.210 nan 0.000 0.408 59 S N 1.387 117.062 115.700 -0.041 0.000 2.359 59 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 59 S C 1.960 176.549 174.600 -0.019 0.000 1.038 59 S CA 1.413 59.623 58.200 0.017 0.000 1.051 59 S CB -0.226 63.040 63.200 0.110 0.000 0.944 59 S HN 0.302 nan 8.310 nan 0.000 0.433 60 K N 0.708 121.019 120.400 -0.147 0.000 2.555 60 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 60 K C 1.528 178.020 176.600 -0.180 0.000 1.032 60 K CA 0.732 56.849 56.287 -0.282 0.000 1.004 60 K CB -0.568 31.412 32.500 -0.868 0.000 0.804 60 K HN 0.711 nan 8.250 nan 0.000 0.496 61 G N 0.556 109.300 108.800 -0.093 0.000 2.175 61 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 61 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 61 G C 0.981 175.857 174.900 -0.040 0.000 0.982 61 G CA 0.237 45.322 45.100 -0.024 0.000 0.641 61 G HN 0.447 nan 8.290 nan 0.000 0.527 62 G N -0.659 108.080 108.800 -0.102 0.000 2.509 62 G HA2 0.304 4.264 3.960 -0.000 0.000 0.218 62 G HA3 0.304 4.264 3.960 -0.000 0.000 0.218 62 G C 0.615 175.484 174.900 -0.050 0.000 1.124 62 G CA 1.701 46.762 45.100 -0.065 0.000 0.776 62 G HN 0.828 nan 8.290 nan 0.000 0.547 63 T N 0.621 115.137 114.554 -0.064 0.000 2.809 63 T HA 0.306 4.656 4.350 -0.000 0.000 0.284 63 T C -0.611 174.066 174.700 -0.039 0.000 0.992 63 T CA -0.703 61.365 62.100 -0.054 0.000 0.957 63 T CB 1.712 70.533 68.868 -0.079 0.000 0.942 63 T HN 0.045 nan 8.240 nan 0.000 0.439 64 N N 1.889 120.568 118.700 -0.036 0.000 2.468 64 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 64 N C 1.120 176.621 175.510 -0.014 0.000 1.199 64 N CA -0.108 52.920 53.050 -0.036 0.000 0.928 64 N CB 0.624 39.071 38.487 -0.067 0.000 1.059 64 N HN 0.477 nan 8.380 nan 0.000 0.467 65 R N 2.183 122.678 120.500 -0.008 0.000 2.246 65 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 65 R C -0.145 176.153 176.300 -0.004 0.000 0.984 65 R CA 0.667 56.774 56.100 0.012 0.000 1.015 65 R CB 0.403 30.703 30.300 -0.000 0.000 0.930 65 R HN 0.605 nan 8.270 nan 0.000 0.475 66 E N 1.438 121.618 120.200 -0.034 0.000 3.896 66 E HA 0.171 4.521 4.350 -0.000 0.000 0.217 66 E C -2.476 174.058 176.600 -0.110 0.000 1.150 66 E CA -1.602 54.763 56.400 -0.058 0.000 1.338 66 E CB 1.195 30.866 29.700 -0.048 0.000 1.242 66 E HN 0.108 nan 8.360 nan 0.000 0.435 67 P HA 0.001 nan 4.420 nan 0.000 0.268 67 P C -0.546 176.479 177.300 -0.459 0.000 1.204 67 P CA 0.072 62.935 63.100 -0.395 0.000 0.768 67 P CB 0.897 32.193 31.700 -0.673 0.000 0.842 68 E N 2.669 122.656 120.200 -0.354 0.000 2.079 68 E HA 0.235 4.585 4.350 -0.000 0.000 0.252 68 E C -0.394 176.094 176.600 -0.187 0.000 0.992 68 E CA -0.429 55.845 56.400 -0.210 0.000 0.829 68 E CB -0.241 29.393 29.700 -0.109 0.000 1.158 68 E HN 0.395 nan 8.360 nan 0.000 0.435 69 F N 1.887 121.857 119.950 0.034 0.000 2.518 69 F HA 0.151 4.678 4.527 -0.000 0.000 0.359 69 F C 1.128 176.950 175.800 0.036 0.000 1.118 69 F CA 0.068 58.088 58.000 0.034 0.000 1.287 69 F CB 0.626 39.641 39.000 0.025 0.000 1.132 69 F HN 0.190 nan 8.300 nan 0.000 0.587 70 R N 4.327 124.998 120.500 0.285 0.000 2.631 70 R HA 0.326 4.666 4.340 -0.000 0.000 0.289 70 R C -2.039 174.378 176.300 0.195 0.000 1.303 70 R CA -0.931 55.283 56.100 0.191 0.000 0.989 70 R CB 0.950 31.329 30.300 0.132 0.000 1.208 70 R HN 0.670 nan 8.270 nan 0.000 0.461 71 L N 3.817 125.081 121.223 0.068 0.000 2.325 71 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 71 L C -0.276 176.578 176.870 -0.026 0.000 1.089 71 L CA 0.501 55.313 54.840 -0.046 0.000 0.836 71 L CB 1.020 42.976 42.059 -0.172 0.000 1.184 71 L HN 0.619 nan 8.230 nan 0.000 0.444 72 E N 5.238 125.437 120.200 -0.002 0.000 2.063 72 E HA 0.199 4.549 4.350 -0.000 0.000 0.265 72 E C -0.942 175.647 176.600 -0.019 0.000 0.919 72 E CA -0.453 55.965 56.400 0.031 0.000 0.756 72 E CB 0.568 30.362 29.700 0.156 0.000 1.120 72 E HN 0.615 nan 8.360 nan 0.000 0.414 73 E N 3.007 123.195 120.200 -0.021 0.000 2.223 73 E HA 0.030 4.380 4.350 -0.000 0.000 0.282 73 E C 0.612 177.226 176.600 0.022 0.000 1.046 73 E CA 0.107 56.513 56.400 0.009 0.000 0.857 73 E CB 1.248 30.967 29.700 0.032 0.000 1.055 73 E HN 0.624 nan 8.360 nan 0.000 0.409 74 T N -0.215 114.353 114.554 0.024 0.000 3.022 74 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 74 T C 0.708 175.419 174.700 0.018 0.000 1.060 74 T CA 0.093 62.205 62.100 0.019 0.000 1.013 74 T CB 0.599 69.476 68.868 0.014 0.000 0.982 74 T HN 0.474 nan 8.240 nan 0.000 0.508 75 G N 1.030 109.843 108.800 0.022 0.000 2.488 75 G HA2 0.500 4.460 3.960 -0.000 0.000 0.301 75 G HA3 0.500 4.460 3.960 -0.000 0.000 0.301 75 G C -2.513 172.396 174.900 0.016 0.000 1.339 75 G CA -0.841 44.268 45.100 0.015 0.000 0.803 75 G HN -0.185 nan 8.290 nan 0.000 0.482 76 P HA 0.031 nan 4.420 nan 0.000 0.216 76 P C 1.118 178.404 177.300 -0.023 0.000 1.153 76 P CA 1.281 64.378 63.100 -0.004 0.000 0.858 76 P CB 0.202 31.896 31.700 -0.010 0.000 0.789 77 C N -0.840 118.443 119.300 -0.029 0.000 2.863 77 C HA 0.441 4.901 4.460 -0.000 0.000 0.284 77 C C 0.465 175.437 174.990 -0.031 0.000 1.426 77 C CA -0.260 58.725 59.018 -0.055 0.000 1.782 77 C CB -1.364 26.330 27.740 -0.078 0.000 2.554 77 C HN 0.232 nan 8.230 nan 0.000 0.566 78 S N 0.273 115.976 115.700 0.006 0.000 2.536 78 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 78 S C -0.938 173.691 174.600 0.049 0.000 1.134 78 S CA -0.176 58.035 58.200 0.017 0.000 0.897 78 S CB 1.988 65.188 63.200 0.001 0.000 1.094 78 S HN 0.687 nan 8.310 nan 0.000 0.473 79 A N 1.763 124.612 122.820 0.048 0.000 2.610 79 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 79 A C -1.711 175.847 177.584 -0.044 0.000 1.086 79 A CA -0.843 51.209 52.037 0.025 0.000 0.677 79 A CB 1.027 20.077 19.000 0.083 0.000 1.278 79 A HN 0.916 nan 8.150 nan 0.000 0.414 80 I N 0.892 121.395 120.570 -0.111 0.000 2.447 80 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 80 I C -1.068 174.861 176.117 -0.313 0.000 1.023 80 I CA -0.542 60.622 61.300 -0.227 0.000 1.083 80 I CB 1.901 39.719 38.000 -0.303 0.000 1.245 80 I HN 0.583 nan 8.210 nan 0.000 0.434 81 L N 6.915 127.971 121.223 -0.279 0.000 2.262 81 L HA 0.396 4.736 4.340 -0.000 0.000 0.288 81 L C -0.368 176.377 176.870 -0.209 0.000 1.035 81 L CA -0.058 54.663 54.840 -0.199 0.000 0.820 81 L CB 0.127 42.104 42.059 -0.136 0.000 1.204 81 L HN 0.455 nan 8.230 nan 0.000 0.424 82 H N 5.374 124.472 119.070 0.047 0.000 2.944 82 H HA 0.203 4.759 4.556 -0.000 0.000 0.278 82 H C 0.654 176.066 175.328 0.140 0.000 1.083 82 H CA 0.367 56.448 56.048 0.056 0.000 1.479 82 H CB 1.303 31.084 29.762 0.031 0.000 1.486 82 H HN 0.843 nan 8.280 nan 0.000 0.493 83 A N 2.978 125.913 122.820 0.191 0.000 2.218 83 A HA -0.066 4.254 4.320 -0.000 0.000 0.209 83 A C 1.077 178.668 177.584 0.013 0.000 1.168 83 A CA 0.467 52.655 52.037 0.252 0.000 0.804 83 A CB 0.031 19.151 19.000 0.200 0.000 0.834 83 A HN 0.810 nan 8.150 nan 0.000 0.482 84 D N -0.547 119.851 120.400 -0.003 0.000 2.911 84 D HA -0.216 4.424 4.640 -0.000 0.000 0.227 84 D C -0.010 176.246 176.300 -0.073 0.000 1.164 84 D CA 1.291 55.245 54.000 -0.078 0.000 0.782 84 D CB -1.734 38.943 40.800 -0.205 0.000 1.094 84 D HN 0.497 nan 8.370 nan 0.000 0.425 85 N N -2.618 116.065 118.700 -0.028 0.000 2.776 85 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 85 N C 0.188 175.678 175.510 -0.034 0.000 1.111 85 N CA 1.131 54.168 53.050 -0.021 0.000 0.711 85 N CB -1.492 36.984 38.487 -0.018 0.000 1.065 85 N HN 0.635 nan 8.380 nan 0.000 0.556 86 A N 0.129 122.926 122.820 -0.038 0.000 2.327 86 A HA 0.659 4.979 4.320 -0.000 0.000 0.255 86 A C 0.974 178.548 177.584 -0.017 0.000 1.099 86 A CA 0.349 52.370 52.037 -0.027 0.000 0.801 86 A CB 0.282 19.299 19.000 0.028 0.000 1.062 86 A HN 0.556 nan 8.150 nan 0.000 0.496 87 A N 0.224 123.017 122.820 -0.044 0.000 2.567 87 A HA 0.405 4.725 4.320 -0.000 0.000 0.240 87 A C 1.577 179.115 177.584 -0.078 0.000 1.053 87 A CA 0.368 52.346 52.037 -0.098 0.000 0.755 87 A CB -0.558 18.361 19.000 -0.135 0.000 0.978 87 A HN 1.731 nan 8.150 nan 0.000 0.507 88 G N 1.245 110.001 108.800 -0.074 0.000 2.442 88 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 88 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 88 G C 1.228 176.099 174.900 -0.049 0.000 1.141 88 G CA 1.338 46.404 45.100 -0.058 0.000 0.763 88 G HN 0.773 nan 8.290 nan 0.000 0.554 89 Q N 0.019 119.819 119.800 -0.000 0.000 2.096 89 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 89 Q C 2.830 178.864 176.000 0.058 0.000 0.982 89 Q CA 1.328 57.204 55.803 0.122 0.000 0.850 89 Q CB -0.605 28.130 28.738 -0.004 0.000 0.901 89 Q HN 0.395 nan 8.270 nan 0.000 0.422 90 V N 0.516 120.391 119.914 -0.064 0.000 2.244 90 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 90 V C 2.158 178.146 176.094 -0.178 0.000 1.042 90 V CA 1.769 63.985 62.300 -0.139 0.000 1.006 90 V CB -1.264 30.384 31.823 -0.292 0.000 0.641 90 V HN 0.439 nan 8.190 nan 0.000 0.446 91 A N 0.182 122.920 122.820 -0.138 0.000 1.865 91 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 91 A C 2.433 179.880 177.584 -0.228 0.000 1.191 91 A CA 2.501 54.444 52.037 -0.156 0.000 0.623 91 A CB -1.026 17.966 19.000 -0.013 0.000 0.826 91 A HN 0.595 nan 8.150 nan 0.000 0.444 92 A N -0.528 122.093 122.820 -0.332 0.000 1.902 92 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 92 A C 1.658 179.005 177.584 -0.396 0.000 1.181 92 A CA 1.582 53.279 52.037 -0.566 0.000 0.623 92 A CB -0.422 17.700 19.000 -1.463 0.000 0.818 92 A HN 0.546 nan 8.150 nan 0.000 0.443 98 H N 0.971 120.029 119.070 -0.020 0.000 2.421 98 H HA 0.106 4.661 4.556 -0.000 0.000 0.298 98 H C 1.674 176.998 175.328 -0.007 0.000 1.087 98 H CA 2.253 58.292 56.048 -0.015 0.000 1.330 98 H CB 0.080 29.826 29.762 -0.027 0.000 1.388 98 H HN 0.232 nan 8.280 nan 0.000 0.526 99 A N 0.366 123.157 122.820 -0.049 0.000 1.898 99 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 99 A C 2.531 180.053 177.584 -0.102 0.000 1.181 99 A CA 1.555 53.537 52.037 -0.091 0.000 0.620 99 A CB -0.747 18.255 19.000 0.002 0.000 0.819 99 A HN 0.479 nan 8.150 nan 0.000 0.442 100 I N -0.267 120.293 120.570 -0.017 0.000 2.179 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 100 I C 2.587 178.766 176.117 0.105 0.000 1.088 100 I CA 1.806 63.179 61.300 0.121 0.000 1.357 100 I CB -0.213 37.839 38.000 0.087 0.000 1.051 100 I HN 0.363 nan 8.210 nan 0.000 0.409 101 K N 0.723 121.112 120.400 -0.018 0.000 2.032 101 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 101 K C 2.004 178.538 176.600 -0.109 0.000 1.048 101 K CA 2.269 58.532 56.287 -0.040 0.000 0.927 101 K CB -0.313 32.152 32.500 -0.059 0.000 0.712 101 K HN 0.248 nan 8.250 nan 0.000 0.441 102 T N 0.664 115.057 114.554 -0.268 0.000 2.833 102 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 102 T C 1.780 176.327 174.700 -0.255 0.000 1.054 102 T CA 1.298 63.228 62.100 -0.283 0.000 1.135 102 T CB -0.148 68.475 68.868 -0.409 0.000 0.869 102 T HN 0.435 nan 8.240 nan 0.000 0.466 103 A N 0.949 123.593 122.820 -0.293 0.000 2.072 103 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 103 A C 2.173 179.424 177.584 -0.556 0.000 1.156 103 A CA 1.185 52.916 52.037 -0.510 0.000 0.701 103 A CB -0.424 18.180 19.000 -0.659 0.000 0.816 103 A HN 0.454 nan 8.150 nan 0.000 0.458 104 Q N -0.000 119.706 119.800 -0.156 0.000 2.167 104 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 104 Q C 2.018 178.078 176.000 0.099 0.000 0.970 104 Q CA 2.199 58.112 55.803 0.184 0.000 0.855 104 Q CB -0.212 28.718 28.738 0.320 0.000 0.911 104 Q HN 0.658 nan 8.270 nan 0.000 0.438 105 Q N -0.468 119.332 119.800 0.001 0.000 2.226 105 Q HA 0.080 4.420 4.340 -0.000 0.000 0.199 105 Q C 0.492 176.519 176.000 0.044 0.000 0.945 105 Q CA 1.406 57.234 55.803 0.043 0.000 0.861 105 Q CB 0.260 29.000 28.738 0.005 0.000 0.953 105 Q HN 0.333 nan 8.270 nan 0.000 0.490 106 N N -0.769 117.828 118.700 -0.171 0.000 2.235 106 N HA 0.254 4.994 4.740 -0.000 0.000 0.231 106 N C 0.198 175.233 175.510 -0.792 0.000 1.177 106 N CA 0.658 53.570 53.050 -0.230 0.000 0.874 106 N CB 1.326 39.730 38.487 -0.139 0.000 1.097 106 N HN 0.434 nan 8.380 nan 0.000 0.518 107 G N -0.109 107.683 108.800 -1.680 0.000 2.328 107 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 107 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 107 G C -0.027 174.353 174.900 -0.867 0.000 1.014 107 G CA 0.751 44.522 45.100 -2.216 0.000 0.620 107 G HN 0.256 nan 8.290 nan 0.000 0.530 108 V N -0.324 119.254 119.914 -0.560 0.000 3.048 108 V HA 0.853 4.973 4.120 -0.000 0.000 0.303 108 V C -0.366 175.581 176.094 -0.246 0.000 1.214 108 V CA -0.120 61.994 62.300 -0.311 0.000 0.984 108 V CB 1.981 33.715 31.823 -0.147 0.000 1.054 108 V HN 1.798 nan 8.190 nan 0.000 0.430 109 A N 2.762 125.471 122.820 -0.186 0.000 2.517 109 A HA 0.878 5.198 4.320 -0.000 0.000 0.297 109 A C -1.800 175.741 177.584 -0.071 0.000 1.050 109 A CA -0.495 51.461 52.037 -0.135 0.000 0.694 109 A CB 2.158 21.056 19.000 -0.171 0.000 1.277 109 A HN 0.880 nan 8.150 nan 0.000 0.400 110 V N 2.656 122.546 119.914 -0.039 0.000 2.419 110 V HA 0.499 4.619 4.120 -0.000 0.000 0.287 110 V C -0.790 175.303 176.094 -0.002 0.000 1.017 110 V CA -0.430 61.861 62.300 -0.015 0.000 0.844 110 V CB 1.495 33.306 31.823 -0.020 0.000 1.011 110 V HN 0.760 nan 8.190 nan 0.000 0.429 111 V N 3.908 123.828 119.914 0.010 0.000 2.444 111 V HA 0.747 4.867 4.120 -0.000 0.000 0.294 111 V C 0.721 176.756 176.094 -0.098 0.000 1.022 111 V CA -0.429 61.870 62.300 -0.003 0.000 0.850 111 V CB 1.857 33.726 31.823 0.076 0.000 0.992 111 V HN 0.848 nan 8.190 nan 0.000 0.426 112 G N 4.613 113.341 108.800 -0.121 0.000 2.425 112 G HA2 0.647 4.607 3.960 -0.000 0.000 0.302 112 G HA3 0.647 4.607 3.960 -0.000 0.000 0.302 112 G C -0.650 174.116 174.900 -0.224 0.000 1.159 112 G CA -0.484 44.509 45.100 -0.177 0.000 0.865 112 G HN 0.493 nan 8.290 nan 0.000 0.515 113 I N 1.367 121.785 120.570 -0.253 0.000 2.390 113 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 113 I C 0.114 176.136 176.117 -0.158 0.000 1.016 113 I CA -0.635 60.529 61.300 -0.225 0.000 1.151 113 I CB 0.950 38.779 38.000 -0.284 0.000 1.293 113 I HN 0.357 nan 8.210 nan 0.000 0.458 114 S N 7.370 122.987 115.700 -0.140 0.000 2.429 114 S HA 0.685 5.155 4.470 -0.000 0.000 0.302 114 S C 0.044 174.647 174.600 0.004 0.000 1.115 114 S CA -0.177 57.980 58.200 -0.072 0.000 1.095 114 S CB 0.672 63.813 63.200 -0.099 0.000 0.987 114 S HN 0.700 nan 8.310 nan 0.000 0.474 118 H N 0.463 119.583 119.070 0.083 0.000 2.928 118 H HA 0.255 4.811 4.556 0.000 0.000 0.338 118 H C 1.257 176.656 175.328 0.119 0.000 1.047 118 H CA 1.109 57.237 56.048 0.134 0.000 1.435 118 H CB 1.213 31.126 29.762 0.252 0.000 1.428 118 H HN 0.503 nan 8.280 nan 0.000 0.590 119 S N 2.961 118.504 115.700 -0.262 0.000 2.557 119 S HA 0.296 4.766 4.470 -0.000 0.000 0.223 119 S C 1.054 175.657 174.600 0.005 0.000 0.969 119 S CA 0.196 58.358 58.200 -0.063 0.000 0.927 119 S CB 0.311 63.528 63.200 0.029 0.000 0.806 119 S HN 1.126 nan 8.310 nan 0.000 0.489 120 G N 1.402 110.020 108.800 -0.303 0.000 2.584 120 G HA2 0.149 4.109 3.960 -0.000 0.000 0.229 120 G HA3 0.149 4.109 3.960 -0.000 0.000 0.229 120 G C -0.035 174.949 174.900 0.141 0.000 1.320 120 G CA -0.484 44.676 45.100 0.100 0.000 0.891 120 G HN 1.432 nan 8.290 nan 0.000 0.573 121 A N 0.219 123.090 122.820 0.085 0.000 2.410 121 A HA 0.555 4.875 4.320 -0.000 0.000 0.292 121 A C 1.791 179.342 177.584 -0.055 0.000 1.232 121 A CA 0.543 52.536 52.037 -0.073 0.000 0.893 121 A CB -0.599 18.415 19.000 0.024 0.000 1.131 121 A HN 1.936 nan 8.150 nan 0.000 0.530 122 I N 1.627 122.212 120.570 0.024 0.000 2.850 122 I HA -0.177 3.993 4.170 -0.000 0.000 0.266 122 I C 1.802 177.947 176.117 0.047 0.000 1.257 122 I CA 1.646 63.044 61.300 0.163 0.000 1.465 122 I CB -0.363 37.794 38.000 0.261 0.000 1.091 122 I HN 0.571 nan 8.210 nan 0.000 0.467 123 S N 0.435 116.130 115.700 -0.008 0.000 2.474 123 S HA -0.246 4.224 4.470 -0.000 0.000 0.235 123 S C 1.962 176.450 174.600 -0.186 0.000 0.997 123 S CA 0.727 58.925 58.200 -0.002 0.000 0.949 123 S CB -1.027 62.233 63.200 0.100 0.000 0.766 123 S HN 0.753 nan 8.310 nan 0.000 0.517 124 Y N 2.008 121.894 120.300 -0.690 0.000 2.181 124 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 124 Y C 1.629 177.053 175.900 -0.793 0.000 1.146 124 Y CA 1.690 59.052 58.100 -1.230 0.000 1.164 124 Y CB -0.544 36.970 38.460 -1.576 0.000 0.982 124 Y HN 0.288 nan 8.280 nan 0.000 0.515 125 F N -0.456 119.419 119.950 -0.126 0.000 2.186 125 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 125 F C 2.449 178.070 175.800 -0.297 0.000 1.090 125 F CA 1.247 59.123 58.000 -0.207 0.000 1.307 125 F CB -0.942 37.958 39.000 -0.167 0.000 1.019 125 F HN 0.035 nan 8.300 nan 0.000 0.489 126 V N -1.651 118.209 119.914 -0.091 0.000 2.548 126 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 126 V C 1.949 177.931 176.094 -0.187 0.000 1.055 126 V CA 1.381 63.604 62.300 -0.128 0.000 1.065 126 V CB -1.054 30.715 31.823 -0.089 0.000 0.681 126 V HN 0.365 nan 8.190 nan 0.000 0.462 127 Q N 0.252 119.908 119.800 -0.239 0.000 2.181 127 Q HA -0.252 4.088 4.340 -0.000 0.000 0.205 127 Q C 2.426 178.261 176.000 -0.275 0.000 0.980 127 Q CA 2.142 57.800 55.803 -0.242 0.000 0.862 127 Q CB -0.271 28.308 28.738 -0.264 0.000 0.905 127 Q HN 0.761 nan 8.270 nan 0.000 0.429 128 Q N 0.094 119.689 119.800 -0.341 0.000 2.061 128 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 128 Q C 2.141 178.029 176.000 -0.186 0.000 0.984 128 Q CA 1.524 57.165 55.803 -0.270 0.000 0.846 128 Q CB -0.251 28.353 28.738 -0.223 0.000 0.902 128 Q HN 0.393 nan 8.270 nan 0.000 0.421 129 A N 0.926 123.657 122.820 -0.149 0.000 1.908 129 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 129 A C 2.259 179.781 177.584 -0.104 0.000 1.181 129 A CA 1.734 53.726 52.037 -0.075 0.000 0.627 129 A CB -0.769 18.203 19.000 -0.047 0.000 0.818 129 A HN 0.423 nan 8.150 nan 0.000 0.445 130 A N -0.700 122.041 122.820 -0.132 0.000 1.897 130 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 130 A C 2.201 179.699 177.584 -0.144 0.000 1.181 130 A CA 1.324 53.290 52.037 -0.118 0.000 0.620 130 A CB -0.441 18.493 19.000 -0.110 0.000 0.821 130 A HN 0.497 nan 8.150 nan 0.000 0.443 131 R N -0.584 119.818 120.500 -0.162 0.000 2.159 131 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 131 R C 1.833 178.003 176.300 -0.216 0.000 1.131 131 R CA 1.065 57.068 56.100 -0.163 0.000 0.982 131 R CB -0.281 29.922 30.300 -0.162 0.000 0.868 131 R HN 0.489 nan 8.270 nan 0.000 0.453 132 A N -0.559 122.080 122.820 -0.301 0.000 2.278 132 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 132 A C 1.184 178.329 177.584 -0.732 0.000 1.213 132 A CA 0.645 52.381 52.037 -0.502 0.000 0.840 132 A CB 0.096 18.740 19.000 -0.594 0.000 0.866 132 A HN 0.429 nan 8.150 nan 0.000 0.489 133 G N -1.660 106.892 108.800 -0.413 0.000 2.143 133 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 133 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 133 G C 0.036 174.905 174.900 -0.052 0.000 0.981 133 G CA 0.309 45.255 45.100 -0.258 0.000 0.665 133 G HN 0.449 nan 8.290 nan 0.000 0.528 134 F N -0.707 119.160 119.950 -0.138 0.000 2.557 134 F HA 0.700 5.227 4.527 -0.000 0.000 0.336 134 F C 0.953 176.626 175.800 -0.212 0.000 1.058 134 F CA -1.599 56.290 58.000 -0.185 0.000 0.988 134 F CB 1.399 40.304 39.000 -0.159 0.000 1.275 134 F HN -0.149 nan 8.300 nan 0.000 0.488 135 I N 1.036 121.585 120.570 -0.035 0.000 2.342 135 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 135 I C 0.238 176.263 176.117 -0.154 0.000 1.010 135 I CA -0.069 61.137 61.300 -0.155 0.000 1.308 135 I CB 1.101 39.023 38.000 -0.130 0.000 1.400 135 I HN 0.564 nan 8.210 nan 0.000 0.488 136 G N 7.224 115.871 108.800 -0.255 0.000 2.461 136 G HA2 0.773 4.733 3.960 -0.000 0.000 0.323 136 G HA3 0.773 4.733 3.960 -0.000 0.000 0.323 136 G C -0.959 173.844 174.900 -0.161 0.000 1.229 136 G CA -0.393 44.603 45.100 -0.172 0.000 0.941 136 G HN 0.473 nan 8.290 nan 0.000 0.477 137 I N 1.091 121.655 120.570 -0.010 0.000 2.582 137 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 137 I C -0.038 176.153 176.117 0.123 0.000 1.066 137 I CA -0.570 60.797 61.300 0.111 0.000 1.053 137 I CB 2.410 40.511 38.000 0.168 0.000 1.241 137 I HN 0.558 nan 8.210 nan 0.000 0.421 141 Q N 1.261 121.084 119.800 0.038 0.000 2.368 141 Q HA 0.629 4.969 4.340 -0.000 0.000 0.237 141 Q C 0.064 176.106 176.000 0.070 0.000 0.987 141 Q CA 0.221 56.061 55.803 0.062 0.000 0.896 141 Q CB 1.436 30.213 28.738 0.065 0.000 1.241 141 Q HN 0.865 nan 8.270 nan 0.000 0.485 142 S N 0.236 115.979 115.700 0.072 0.000 2.618 142 S HA 0.222 4.692 4.470 -0.000 0.000 0.277 142 S C -1.605 173.003 174.600 0.013 0.000 1.138 142 S CA -0.962 57.274 58.200 0.060 0.000 0.844 142 S CB 1.103 64.348 63.200 0.075 0.000 1.127 142 S HN 0.524 nan 8.310 nan 0.000 0.474 143 D N 3.573 123.949 120.400 -0.041 0.000 2.586 143 D HA 0.188 4.828 4.640 -0.000 0.000 0.234 143 D C -2.042 174.187 176.300 -0.118 0.000 1.132 143 D CA 0.105 54.038 54.000 -0.112 0.000 0.860 143 D CB 0.049 40.728 40.800 -0.202 0.000 1.159 143 D HN 0.286 nan 8.370 nan 0.000 0.490 147 V N 1.289 121.250 119.914 0.078 0.000 2.607 147 V HA 0.694 4.814 4.120 -0.000 0.000 0.289 147 V C -1.935 174.141 176.094 -0.030 0.000 1.053 147 V CA -1.752 60.573 62.300 0.043 0.000 0.996 147 V CB 1.030 32.872 31.823 0.031 0.000 0.995 147 V HN 0.761 nan 8.190 nan 0.000 0.476 148 P HA 0.134 nan 4.420 nan 0.000 0.272 148 P C -0.428 176.579 177.300 -0.488 0.000 1.240 148 P CA -0.353 62.408 63.100 -0.566 0.000 0.791 148 P CB 0.460 31.860 31.700 -0.499 0.000 0.978 149 F N 0.990 120.376 119.950 -0.941 0.000 2.608 149 F HA 0.292 4.819 4.527 -0.000 0.000 0.380 149 F C 1.575 177.268 175.800 -0.179 0.000 1.083 149 F CA 1.764 59.560 58.000 -0.340 0.000 1.266 149 F CB -0.491 38.436 39.000 -0.122 0.000 1.076 149 F HN 0.721 nan 8.300 nan 0.000 0.574 150 G N 3.419 111.672 108.800 -0.911 0.000 2.212 150 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.266 150 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.266 150 G C 0.513 175.238 174.900 -0.293 0.000 0.978 150 G CA 0.198 44.919 45.100 -0.632 0.000 0.632 150 G HN 1.305 nan 8.290 nan 0.000 0.537 151 G N -1.465 107.200 108.800 -0.225 0.000 2.511 151 G HA2 0.730 4.690 3.960 -0.000 0.000 0.316 151 G HA3 0.730 4.690 3.960 -0.000 0.000 0.316 151 G C 0.605 175.465 174.900 -0.067 0.000 1.210 151 G CA 0.357 45.383 45.100 -0.124 0.000 0.969 151 G HN 1.383 nan 8.290 nan 0.000 0.492 152 A N -0.624 122.178 122.820 -0.031 0.000 2.603 152 A HA 0.509 4.829 4.320 -0.000 0.000 0.277 152 A C 0.385 177.996 177.584 0.046 0.000 1.158 152 A CA -0.047 51.992 52.037 0.004 0.000 0.962 152 A CB 0.340 19.327 19.000 -0.021 0.000 1.189 152 A HN 0.526 nan 8.150 nan 0.000 0.552 153 E N 0.350 120.584 120.200 0.057 0.000 2.288 153 E HA 0.481 4.831 4.350 -0.000 0.000 0.268 153 E C -0.473 176.192 176.600 0.109 0.000 0.885 153 E CA -0.889 55.572 56.400 0.102 0.000 0.767 153 E CB 2.323 32.067 29.700 0.073 0.000 1.220 153 E HN 0.514 nan 8.360 nan 0.000 0.427 154 I N -0.159 120.476 120.570 0.107 0.000 2.696 154 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 154 I C -0.465 175.695 176.117 0.072 0.000 1.129 154 I CA 0.084 61.412 61.300 0.046 0.000 1.410 154 I CB 0.513 38.475 38.000 -0.064 0.000 1.399 154 I HN 0.742 nan 8.210 nan 0.000 0.579 155 Y N 4.205 124.453 120.300 -0.087 0.000 3.280 155 Y HA 0.334 4.884 4.550 -0.000 0.000 0.195 155 Y C 0.038 175.814 175.900 -0.206 0.000 0.916 155 Y CA -0.110 57.877 58.100 -0.187 0.000 1.655 155 Y CB 0.161 38.458 38.460 -0.271 0.000 1.472 155 Y HN 0.526 nan 8.280 nan 0.000 0.384 156 Y N 0.440 120.879 120.300 0.231 0.000 2.340 156 Y HA 0.497 5.047 4.550 -0.000 0.000 0.327 156 Y C 1.029 176.955 175.900 0.044 0.000 1.321 156 Y CA -0.277 57.906 58.100 0.137 0.000 1.433 156 Y CB 0.387 38.995 38.460 0.247 0.000 1.373 156 Y HN 0.175 nan 8.280 nan 0.000 0.538 157 G N -0.936 108.011 108.800 0.246 0.000 2.671 157 G HA2 0.291 4.251 3.960 -0.000 0.000 0.275 157 G HA3 0.291 4.251 3.960 -0.000 0.000 0.275 157 G C 0.536 175.506 174.900 0.117 0.000 1.368 157 G CA -0.188 44.976 45.100 0.108 0.000 1.044 157 G HN 0.632 nan 8.290 nan 0.000 0.543 158 T N -1.696 112.905 114.554 0.078 0.000 3.163 158 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 158 T C 0.678 175.422 174.700 0.074 0.000 1.156 158 T CA 0.304 62.453 62.100 0.081 0.000 1.072 158 T CB -0.495 68.420 68.868 0.078 0.000 0.937 158 T HN 0.410 nan 8.240 nan 0.000 0.528 159 N N 2.921 121.666 118.700 0.075 0.000 2.816 159 N HA -0.092 4.648 4.740 -0.000 0.000 0.308 159 N C -2.799 172.732 175.510 0.035 0.000 1.147 159 N CA 0.477 53.559 53.050 0.052 0.000 0.763 159 N CB -0.335 38.168 38.487 0.026 0.000 1.008 159 N HN 0.424 nan 8.380 nan 0.000 0.582 160 P HA 0.375 nan 4.420 nan 0.000 0.276 160 P C -0.369 176.935 177.300 0.007 0.000 1.252 160 P CA -0.644 62.464 63.100 0.014 0.000 0.802 160 P CB 0.854 32.568 31.700 0.023 0.000 1.035 161 L N 0.666 121.873 121.223 -0.026 0.000 2.455 161 L HA 0.814 5.154 4.340 -0.000 0.000 0.264 161 L C -1.515 175.324 176.870 -0.052 0.000 0.968 161 L CA -0.789 54.049 54.840 -0.004 0.000 0.827 161 L CB 1.581 43.647 42.059 0.012 0.000 1.317 161 L HN 0.571 nan 8.230 nan 0.000 0.407 162 A N 3.672 126.515 122.820 0.038 0.000 2.539 162 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 162 A C -1.942 175.771 177.584 0.215 0.000 1.073 162 A CA -0.433 51.631 52.037 0.045 0.000 0.700 162 A CB 1.344 20.360 19.000 0.028 0.000 1.296 162 A HN 0.745 nan 8.150 nan 0.000 0.405 163 F N 0.680 120.686 119.950 0.093 0.000 2.601 163 F HA 0.798 5.325 4.527 0.000 0.000 0.309 163 F C -0.319 175.563 175.800 0.136 0.000 1.089 163 F CA 0.172 58.258 58.000 0.144 0.000 0.940 163 F CB 2.035 41.182 39.000 0.245 0.000 1.273 163 F HN 1.172 nan 8.300 nan 0.000 0.450 164 A N 3.069 125.404 122.820 -0.808 0.000 2.604 164 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 164 A C -1.968 175.210 177.584 -0.676 0.000 1.067 164 A CA -0.175 51.569 52.037 -0.489 0.000 0.683 164 A CB 1.299 20.180 19.000 -0.199 0.000 1.281 164 A HN 1.841 nan 8.150 nan 0.000 0.407 165 A N 1.609 124.261 122.820 -0.281 0.000 2.574 165 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 165 A C -3.309 174.316 177.584 0.068 0.000 1.062 165 A CA -1.443 50.568 52.037 -0.044 0.000 0.686 165 A CB 1.902 21.026 19.000 0.207 0.000 1.285 165 A HN 0.605 nan 8.150 nan 0.000 0.403 166 P HA 0.434 nan 4.420 nan 0.000 0.290 166 P C 0.221 177.597 177.300 0.127 0.000 1.276 166 P CA 0.232 63.396 63.100 0.106 0.000 0.808 166 P CB 1.851 33.596 31.700 0.075 0.000 0.966 167 G N 2.605 111.421 108.800 0.026 0.000 2.641 167 G HA2 0.272 4.232 3.960 -0.000 0.000 0.239 167 G HA3 0.272 4.232 3.960 -0.000 0.000 0.239 167 G C -0.607 174.293 174.900 -0.000 0.000 1.402 167 G CA -0.589 44.502 45.100 -0.014 0.000 1.046 167 G HN 0.478 nan 8.290 nan 0.000 0.565 168 E N -0.428 119.760 120.200 -0.020 0.000 2.331 168 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 168 E C 0.958 177.549 176.600 -0.016 0.000 1.036 168 E CA 0.573 56.964 56.400 -0.015 0.000 0.864 168 E CB 1.171 30.859 29.700 -0.021 0.000 1.035 168 E HN 0.888 nan 8.360 nan 0.000 0.408 169 G N 3.556 112.347 108.800 -0.015 0.000 2.591 169 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 169 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 169 G C 0.292 175.178 174.900 -0.023 0.000 1.195 169 G CA 0.348 45.437 45.100 -0.018 0.000 0.989 169 G HN 0.712 nan 8.290 nan 0.000 0.551 170 D N 2.024 122.411 120.400 -0.021 0.000 2.349 170 D HA 0.154 4.794 4.640 -0.000 0.000 0.214 170 D C 0.925 177.212 176.300 -0.022 0.000 1.063 170 D CA 0.255 54.241 54.000 -0.024 0.000 0.847 170 D CB 0.279 41.067 40.800 -0.020 0.000 0.933 170 D HN 0.573 nan 8.370 nan 0.000 0.513 171 E N 0.756 120.943 120.200 -0.022 0.000 2.413 171 E HA 0.260 4.610 4.350 -0.000 0.000 0.263 171 E C -0.061 176.521 176.600 -0.031 0.000 1.015 171 E CA 0.536 56.920 56.400 -0.027 0.000 0.916 171 E CB 1.066 30.739 29.700 -0.044 0.000 0.947 171 E HN 0.085 nan 8.360 nan 0.000 0.440 172 I N 3.251 123.803 120.570 -0.031 0.000 2.649 172 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 172 I C -1.437 174.670 176.117 -0.017 0.000 1.222 172 I CA -0.874 60.412 61.300 -0.024 0.000 1.046 172 I CB 1.523 39.512 38.000 -0.018 0.000 1.272 172 I HN 0.291 nan 8.210 nan 0.000 0.425 173 L N 6.253 127.465 121.223 -0.019 0.000 2.261 173 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 173 L C -0.308 176.637 176.870 0.125 0.000 1.059 173 L CA 0.493 55.346 54.840 0.021 0.000 0.816 173 L CB 0.955 43.014 42.059 -0.000 0.000 1.191 173 L HN 0.537 nan 8.230 nan 0.000 0.431 174 T N 5.662 120.326 114.554 0.183 0.000 2.786 174 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 174 T C -0.931 173.967 174.700 0.331 0.000 0.992 174 T CA -0.210 62.013 62.100 0.205 0.000 0.954 174 T CB 0.763 69.715 68.868 0.141 0.000 0.934 174 T HN 0.314 nan 8.240 nan 0.000 0.440 175 F N 3.366 123.441 119.950 0.208 0.000 2.507 175 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 175 F C -0.685 175.210 175.800 0.159 0.000 1.116 175 F CA -1.151 56.964 58.000 0.190 0.000 0.930 175 F CB 1.538 40.670 39.000 0.220 0.000 1.146 175 F HN 0.527 nan 8.300 nan 0.000 0.447 179 T N -1.405 113.168 114.554 0.032 0.000 3.107 179 T HA 0.367 4.717 4.350 -0.000 0.000 0.249 179 T C 0.729 175.471 174.700 0.070 0.000 1.096 179 T CA 0.988 63.118 62.100 0.049 0.000 1.012 179 T CB -0.805 68.091 68.868 0.046 0.000 0.977 179 T HN 1.646 nan 8.240 nan 0.000 0.527 180 T N -1.389 113.202 114.554 0.061 0.000 2.918 180 T HA 0.537 4.887 4.350 -0.000 0.000 0.286 180 T C 1.353 176.073 174.700 0.033 0.000 1.026 180 T CA -0.698 61.444 62.100 0.069 0.000 1.031 180 T CB 1.790 70.706 68.868 0.079 0.000 1.046 180 T HN -0.141 nan 8.240 nan 0.000 0.479 181 V N 0.290 120.229 119.914 0.042 0.000 2.453 181 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 181 V C 0.990 176.989 176.094 -0.158 0.000 1.068 181 V CA 1.852 64.151 62.300 -0.001 0.000 1.070 181 V CB -1.289 30.581 31.823 0.078 0.000 0.664 181 V HN 1.006 nan 8.190 nan 0.000 0.461 182 Q N -2.260 117.419 119.800 -0.202 0.000 2.687 182 Q HA 0.669 5.009 4.340 -0.000 0.000 0.295 182 Q C -1.053 174.843 176.000 -0.173 0.000 0.920 182 Q CA 0.085 55.660 55.803 -0.379 0.000 0.766 182 Q CB 1.684 29.800 28.738 -1.036 0.000 1.467 182 Q HN 0.242 nan 8.270 nan 0.000 0.415 183 A N 1.429 124.153 122.820 -0.159 0.000 2.286 183 A HA 0.316 4.636 4.320 -0.000 0.000 0.286 183 A C 0.321 177.949 177.584 0.074 0.000 1.097 183 A CA -0.259 51.777 52.037 -0.002 0.000 0.821 183 A CB 0.071 19.079 19.000 0.014 0.000 1.076 183 A HN 0.942 nan 8.150 nan 0.000 0.490 184 W N 1.965 123.233 121.300 -0.053 0.000 2.374 184 W HA -0.141 4.518 4.660 -0.000 0.000 0.288 184 W C 1.542 178.049 176.519 -0.020 0.000 1.218 184 W CA 1.666 58.993 57.345 -0.029 0.000 1.245 184 W CB -0.137 29.297 29.460 -0.044 0.000 1.126 184 W HN 0.864 nan 8.180 nan 0.000 0.545 185 G N 1.278 110.091 108.800 0.022 0.000 2.440 185 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 185 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 185 G C 1.571 176.385 174.900 -0.143 0.000 1.154 185 G CA 0.945 45.999 45.100 -0.078 0.000 0.767 185 G HN 0.085 nan 8.290 nan 0.000 0.552 186 K N 0.186 120.520 120.400 -0.111 0.000 2.211 186 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 186 K C 2.537 179.127 176.600 -0.016 0.000 1.047 186 K CA 0.688 56.940 56.287 -0.058 0.000 0.935 186 K CB -0.513 31.882 32.500 -0.176 0.000 0.728 186 K HN 0.322 nan 8.250 nan 0.000 0.452 187 V N 1.503 121.304 119.914 -0.188 0.000 2.488 187 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 187 V C 2.326 178.154 176.094 -0.444 0.000 1.046 187 V CA 1.088 63.187 62.300 -0.335 0.000 1.053 187 V CB -0.274 31.127 31.823 -0.703 0.000 0.679 187 V HN 0.213 nan 8.190 nan 0.000 0.458 188 L N -0.115 120.811 121.223 -0.494 0.000 2.093 188 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 188 L C 2.351 179.101 176.870 -0.200 0.000 1.085 188 L CA 1.801 56.435 54.840 -0.344 0.000 0.755 188 L CB -0.618 41.286 42.059 -0.259 0.000 0.904 188 L HN 0.385 nan 8.230 nan 0.000 0.435 189 D N 0.166 120.479 120.400 -0.144 0.000 2.117 189 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 189 D C 2.161 178.401 176.300 -0.101 0.000 0.982 189 D CA 1.312 55.263 54.000 -0.082 0.000 0.828 189 D CB 0.213 40.993 40.800 -0.033 0.000 0.967 189 D HN 0.211 nan 8.370 nan 0.000 0.464 190 A N 0.337 123.081 122.820 -0.127 0.000 1.972 190 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 190 A C 2.263 179.673 177.584 -0.290 0.000 1.169 190 A CA 1.230 53.167 52.037 -0.167 0.000 0.635 190 A CB -0.390 18.507 19.000 -0.171 0.000 0.810 190 A HN 0.169 nan 8.150 nan 0.000 0.446 191 R N -0.669 119.593 120.500 -0.396 0.000 2.062 191 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 191 R C 2.695 178.895 176.300 -0.167 0.000 1.136 191 R CA 1.534 57.283 56.100 -0.585 0.000 0.948 191 R CB -0.473 29.538 30.300 -0.481 0.000 0.845 191 R HN 0.580 nan 8.270 nan 0.000 0.430 192 S N 0.562 116.209 115.700 -0.089 0.000 2.400 192 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 192 S C 1.728 176.334 174.600 0.010 0.000 1.025 192 S CA 1.177 59.373 58.200 -0.007 0.000 0.993 192 S CB 0.018 63.203 63.200 -0.025 0.000 0.808 192 S HN 0.266 nan 8.310 nan 0.000 0.478 193 R N 0.350 120.837 120.500 -0.021 0.000 2.362 193 R HA 0.288 4.628 4.340 -0.000 0.000 0.227 193 R C 0.434 176.742 176.300 0.013 0.000 0.905 193 R CA 0.234 56.332 56.100 -0.003 0.000 1.067 193 R CB -0.239 30.052 30.300 -0.016 0.000 1.078 193 R HN 0.567 nan 8.270 nan 0.000 0.516 197 I N -2.111 118.251 120.570 -0.348 0.000 3.002 197 I HA 0.804 4.974 4.170 -0.000 0.000 0.310 197 I C -3.106 172.607 176.117 -0.672 0.000 1.087 197 I CA -3.107 57.790 61.300 -0.671 0.000 1.017 197 I CB 1.728 39.267 38.000 -0.768 0.000 1.226 197 I HN 0.404 nan 8.210 nan 0.000 0.443 198 P HA 0.110 nan 4.420 nan 0.000 0.274 198 P C -0.522 176.504 177.300 -0.457 0.000 1.237 198 P CA -0.038 62.704 63.100 -0.597 0.000 0.793 198 P CB 0.438 31.820 31.700 -0.530 0.000 0.977 199 D N -0.716 119.561 120.400 -0.205 0.000 2.324 199 D HA -0.067 4.573 4.640 -0.000 0.000 0.235 199 D C 0.671 176.971 176.300 -0.000 0.000 1.095 199 D CA 0.435 54.378 54.000 -0.094 0.000 0.871 199 D CB -0.979 39.794 40.800 -0.045 0.000 0.906 199 D HN 0.355 nan 8.370 nan 0.000 0.522 200 T N -5.165 109.408 114.554 0.032 0.000 3.069 200 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 200 T C 0.917 175.850 174.700 0.387 0.000 1.053 200 T CA -0.436 61.783 62.100 0.198 0.000 0.964 200 T CB -0.351 68.653 68.868 0.226 0.000 1.005 200 T HN 0.016 nan 8.240 nan 0.000 0.532 201 W N 2.307 123.639 121.300 0.052 0.000 2.644 201 W HA 0.746 5.406 4.660 0.000 0.000 0.279 201 W C 1.093 177.662 176.519 0.083 0.000 1.164 201 W CA -0.356 57.026 57.345 0.061 0.000 1.457 201 W CB -0.567 28.916 29.460 0.037 0.000 1.087 201 W HN 0.439 nan 8.180 nan 0.000 0.573 202 A N -0.656 122.353 122.820 0.315 0.000 2.564 202 A HA 0.719 5.039 4.320 -0.000 0.000 0.288 202 A C -1.527 176.157 177.584 0.168 0.000 1.164 202 A CA -0.531 51.652 52.037 0.243 0.000 0.712 202 A CB 1.515 20.682 19.000 0.279 0.000 1.303 202 A HN -0.175 nan 8.150 nan 0.000 0.418 203 V N 0.621 120.635 119.914 0.167 0.000 3.001 203 V HA 0.530 4.650 4.120 -0.000 0.000 0.314 203 V C -0.716 175.478 176.094 0.167 0.000 1.099 203 V CA -0.217 62.164 62.300 0.135 0.000 0.989 203 V CB 2.076 33.967 31.823 0.114 0.000 1.040 203 V HN 1.212 nan 8.190 nan 0.000 0.434 204 D N 3.793 124.271 120.400 0.131 0.000 2.376 204 D HA 0.151 4.791 4.640 -0.000 0.000 0.268 204 D C 0.759 177.150 176.300 0.151 0.000 1.252 204 D CA -0.213 53.874 54.000 0.145 0.000 1.041 204 D CB 0.357 41.208 40.800 0.085 0.000 1.109 204 D HN 0.306 nan 8.370 nan 0.000 0.552 205 K N -0.491 119.949 120.400 0.068 0.000 2.283 205 K HA -0.067 4.253 4.320 -0.000 0.000 0.202 205 K C 1.229 177.767 176.600 -0.103 0.000 1.048 205 K CA 0.764 56.972 56.287 -0.131 0.000 0.948 205 K CB -0.711 31.690 32.500 -0.164 0.000 0.742 205 K HN 0.471 nan 8.250 nan 0.000 0.458 206 N N -0.207 118.476 118.700 -0.027 0.000 2.424 206 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 206 N C 0.671 176.174 175.510 -0.012 0.000 1.060 206 N CA 0.563 53.599 53.050 -0.025 0.000 0.901 206 N CB 0.570 39.048 38.487 -0.014 0.000 0.979 206 N HN 0.336 nan 8.380 nan 0.000 0.451 207 G N 0.163 108.974 108.800 0.017 0.000 2.134 207 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 207 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 207 G C -0.371 174.533 174.900 0.007 0.000 0.993 207 G CA -0.301 44.807 45.100 0.014 0.000 0.669 207 G HN 0.110 nan 8.290 nan 0.000 0.519 208 V N 2.424 122.351 119.914 0.021 0.000 2.370 208 V HA 0.499 4.619 4.120 -0.000 0.000 0.283 208 V C -1.389 174.727 176.094 0.036 0.000 1.023 208 V CA -1.827 60.483 62.300 0.017 0.000 0.857 208 V CB 1.661 33.490 31.823 0.010 0.000 0.985 208 V HN 0.184 nan 8.190 nan 0.000 0.443 209 P HA 0.053 nan 4.420 nan 0.000 0.266 209 P C -0.242 177.075 177.300 0.029 0.000 1.186 209 P CA 0.516 63.644 63.100 0.045 0.000 0.767 209 P CB 0.634 32.361 31.700 0.044 0.000 0.820 210 T N -0.103 114.464 114.554 0.023 0.000 2.900 210 T HA 0.339 4.689 4.350 -0.000 0.000 0.303 210 T C 0.777 175.448 174.700 -0.049 0.000 1.142 210 T CA -0.314 61.786 62.100 0.000 0.000 1.007 210 T CB 0.985 69.868 68.868 0.024 0.000 1.156 210 T HN 0.203 nan 8.240 nan 0.000 0.490 211 T N 2.004 116.521 114.554 -0.061 0.000 3.065 211 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 211 T C 0.118 174.755 174.700 -0.104 0.000 1.099 211 T CA 0.239 62.272 62.100 -0.113 0.000 1.063 211 T CB -0.163 68.650 68.868 -0.093 0.000 0.948 211 T HN 0.604 nan 8.240 nan 0.000 0.506 212 D N 2.292 122.664 120.400 -0.046 0.000 2.380 212 D HA 0.158 4.798 4.640 -0.000 0.000 0.230 212 D C -1.359 174.912 176.300 -0.047 0.000 1.154 212 D CA -2.531 51.461 54.000 -0.015 0.000 0.859 212 D CB 1.527 42.363 40.800 0.059 0.000 1.045 212 D HN 0.061 nan 8.370 nan 0.000 0.495 213 P HA -0.137 nan 4.420 nan 0.000 0.225 213 P C 1.202 178.336 177.300 -0.277 0.000 1.148 213 P CA 0.841 63.772 63.100 -0.283 0.000 0.779 213 P CB 0.019 31.455 31.700 -0.440 0.000 0.780 214 F N 0.560 120.502 119.950 -0.015 0.000 2.293 214 F HA 0.092 4.619 4.527 0.000 0.000 0.297 214 F C 2.636 178.462 175.800 0.044 0.000 1.089 214 F CA 0.719 58.724 58.000 0.009 0.000 1.377 214 F CB -0.647 38.355 39.000 0.003 0.000 1.051 214 F HN -0.080 nan 8.300 nan 0.000 0.511 215 A N -0.112 122.829 122.820 0.203 0.000 2.119 215 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 215 A C 0.976 178.659 177.584 0.164 0.000 1.152 215 A CA 0.145 52.276 52.037 0.157 0.000 0.708 215 A CB -0.776 18.291 19.000 0.111 0.000 0.805 215 A HN 0.006 nan 8.150 nan 0.000 0.460 216 V N 0.772 120.770 119.914 0.140 0.000 2.557 216 V HA -0.054 4.066 4.120 -0.000 0.000 0.301 216 V C 1.315 177.591 176.094 0.304 0.000 1.026 216 V CA 1.384 63.796 62.300 0.186 0.000 1.137 216 V CB 0.354 32.246 31.823 0.114 0.000 0.917 216 V HN 0.733 nan 8.190 nan 0.000 0.484 217 H N 3.473 122.673 119.070 0.217 0.000 2.695 217 H HA 0.637 5.193 4.556 0.000 0.000 0.267 217 H C 0.400 175.838 175.328 0.183 0.000 0.973 217 H CA 0.905 57.070 56.048 0.195 0.000 1.223 217 H CB 0.717 30.545 29.762 0.110 0.000 1.442 217 H HN 0.779 nan 8.280 nan 0.000 0.478 218 A N 0.148 123.023 122.820 0.092 0.000 2.610 218 A HA 0.495 4.815 4.320 -0.000 0.000 0.291 218 A C -1.440 176.255 177.584 0.186 0.000 1.086 218 A CA -0.797 51.250 52.037 0.018 0.000 0.677 218 A CB 0.644 19.634 19.000 -0.018 0.000 1.278 218 A HN 0.183 nan 8.150 nan 0.000 0.414 219 L N 0.464 121.788 121.223 0.167 0.000 2.456 219 L HA 0.513 4.853 4.340 -0.000 0.000 0.257 219 L C -0.360 176.608 176.870 0.163 0.000 1.162 219 L CA -0.480 54.487 54.840 0.213 0.000 0.808 219 L CB 0.764 42.944 42.059 0.201 0.000 1.136 219 L HN 0.612 nan 8.230 nan 0.000 0.466 220 L N 2.206 123.535 121.223 0.176 0.000 2.334 220 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 220 L C -2.188 174.775 176.870 0.156 0.000 1.020 220 L CA -1.797 53.140 54.840 0.162 0.000 0.812 220 L CB 2.101 44.266 42.059 0.177 0.000 1.264 220 L HN 0.348 nan 8.230 nan 0.000 0.439 221 P HA 0.158 nan 4.420 nan 0.000 0.279 221 P C -0.971 176.412 177.300 0.138 0.000 1.239 221 P CA -0.430 62.765 63.100 0.159 0.000 0.789 221 P CB 1.238 33.056 31.700 0.197 0.000 0.933 222 A N 3.287 126.173 122.820 0.109 0.000 2.462 222 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 222 A C 1.149 178.780 177.584 0.078 0.000 1.076 222 A CA 0.368 52.460 52.037 0.091 0.000 0.773 222 A CB -1.152 17.892 19.000 0.074 0.000 1.010 222 A HN 0.826 nan 8.150 nan 0.000 0.493 223 A N 1.572 124.433 122.820 0.069 0.000 2.745 223 A HA 0.159 4.479 4.320 -0.000 0.000 0.296 223 A C 2.209 179.786 177.584 -0.011 0.000 1.500 223 A CA 1.551 53.608 52.037 0.035 0.000 0.766 223 A CB -1.894 17.118 19.000 0.021 0.000 1.030 223 A HN 3.187 nan 8.150 nan 0.000 0.489 224 G N -1.076 107.738 108.800 0.024 0.000 2.704 224 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.344 224 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.344 224 G C -0.512 174.225 174.900 -0.272 0.000 1.200 224 G CA 1.217 46.264 45.100 -0.089 0.000 0.962 224 G HN 0.925 nan 8.290 nan 0.000 0.552 225 P HA 0.030 nan 4.420 nan 0.000 0.220 225 P C 1.814 179.080 177.300 -0.056 0.000 1.148 225 P CA 1.908 64.817 63.100 -0.319 0.000 0.803 225 P CB -0.035 31.415 31.700 -0.418 0.000 0.782 226 K N -0.402 119.954 120.400 -0.072 0.000 2.002 226 K HA -0.031 4.289 4.320 -0.000 0.000 0.209 226 K C 2.400 179.014 176.600 0.024 0.000 1.048 226 K CA 1.841 58.113 56.287 -0.025 0.000 0.930 226 K CB -1.621 30.866 32.500 -0.022 0.000 0.714 226 K HN 0.177 nan 8.250 nan 0.000 0.438 227 G N 0.962 109.797 108.800 0.057 0.000 2.450 227 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 227 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 227 G C 1.522 176.516 174.900 0.157 0.000 1.130 227 G CA 0.819 45.975 45.100 0.094 0.000 0.760 227 G HN 0.303 nan 8.290 nan 0.000 0.557 228 Y N 1.995 122.316 120.300 0.036 0.000 2.133 228 Y HA 0.044 4.594 4.550 -0.000 0.000 0.287 228 Y C 2.683 178.595 175.900 0.019 0.000 1.134 228 Y CA 1.245 59.396 58.100 0.084 0.000 1.133 228 Y CB -0.832 37.712 38.460 0.142 0.000 0.987 228 Y HN 0.083 nan 8.280 nan 0.000 0.502 229 G N 1.442 110.190 108.800 -0.087 0.000 2.440 229 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 229 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 229 G C 1.059 175.870 174.900 -0.148 0.000 1.154 229 G CA 0.736 45.708 45.100 -0.212 0.000 0.767 229 G HN 0.343 nan 8.290 nan 0.000 0.552 235 D N 1.243 121.595 120.400 -0.080 0.000 2.144 235 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 235 D C 2.033 178.361 176.300 0.047 0.000 0.978 235 D CA 1.526 55.551 54.000 0.042 0.000 0.833 235 D CB 0.384 41.291 40.800 0.178 0.000 0.961 235 D HN 0.115 nan 8.370 nan 0.000 0.470 236 V N 0.352 120.261 119.914 -0.008 0.000 2.343 236 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 236 V C 2.396 178.469 176.094 -0.035 0.000 1.051 236 V CA 1.271 63.551 62.300 -0.033 0.000 1.036 236 V CB -0.372 31.419 31.823 -0.052 0.000 0.654 236 V HN 0.329 nan 8.190 nan 0.000 0.451 237 L N 0.325 121.529 121.223 -0.032 0.000 2.270 237 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 237 L C 2.222 179.075 176.870 -0.029 0.000 1.104 237 L CA 1.378 56.200 54.840 -0.030 0.000 0.804 237 L CB -0.285 41.758 42.059 -0.028 0.000 0.937 237 L HN 0.502 nan 8.230 nan 0.000 0.450 238 S N -2.052 113.637 115.700 -0.018 0.000 2.539 238 S HA 0.243 4.713 4.470 -0.000 0.000 0.221 238 S C 1.230 175.828 174.600 -0.003 0.000 0.987 238 S CA 0.168 58.352 58.200 -0.027 0.000 0.929 238 S CB 0.827 64.009 63.200 -0.030 0.000 0.832 238 S HN 0.311 nan 8.310 nan 0.000 0.492 239 G N 1.261 110.078 108.800 0.028 0.000 2.561 239 G HA2 0.213 4.173 3.960 -0.000 0.000 0.197 239 G HA3 0.213 4.173 3.960 -0.000 0.000 0.197 239 G C 0.994 175.936 174.900 0.069 0.000 1.250 239 G CA 0.508 45.653 45.100 0.074 0.000 0.703 239 G HN 0.242 nan 8.290 nan 0.000 0.625 240 V N 1.573 121.502 119.914 0.026 0.000 2.287 240 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 240 V C 2.743 178.809 176.094 -0.046 0.000 1.053 240 V CA 1.914 64.168 62.300 -0.077 0.000 1.027 240 V CB -0.526 31.154 31.823 -0.238 0.000 0.646 240 V HN 0.301 nan 8.190 nan 0.000 0.447 241 L N -0.005 121.195 121.223 -0.039 0.000 2.081 241 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 241 L C 1.801 178.661 176.870 -0.016 0.000 1.080 241 L CA 1.987 56.808 54.840 -0.032 0.000 0.754 241 L CB -0.459 41.580 42.059 -0.033 0.000 0.893 241 L HN 0.309 nan 8.230 nan 0.000 0.433 242 L N -0.315 120.904 121.223 -0.007 0.000 2.688 242 L HA 0.324 4.664 4.340 -0.000 0.000 0.234 242 L C 1.349 178.238 176.870 0.032 0.000 1.192 242 L CA 0.266 55.106 54.840 -0.000 0.000 0.984 242 L CB -1.103 40.943 42.059 -0.021 0.000 1.232 242 L HN 0.447 nan 8.230 nan 0.000 0.465 243 G N 0.833 109.658 108.800 0.042 0.000 2.283 243 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 243 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 243 G C 0.135 175.096 174.900 0.101 0.000 1.029 243 G CA 0.349 45.492 45.100 0.071 0.000 0.840 243 G HN 0.328 nan 8.290 nan 0.000 0.505 244 L N -0.750 120.542 121.223 0.115 0.000 2.416 244 L HA 0.548 4.888 4.340 -0.000 0.000 0.263 244 L C -1.586 175.396 176.870 0.186 0.000 1.065 244 L CA -2.606 52.304 54.840 0.117 0.000 0.798 244 L CB 0.777 42.885 42.059 0.082 0.000 1.267 244 L HN -0.135 nan 8.230 nan 0.000 0.467 245 P HA 0.106 nan 4.420 nan 0.000 0.270 245 P C -1.335 176.033 177.300 0.113 0.000 1.223 245 P CA 0.208 63.314 63.100 0.010 0.000 0.785 245 P CB 0.371 32.036 31.700 -0.057 0.000 0.923 246 F N -1.933 118.018 119.950 0.002 0.000 2.643 246 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 246 F C 0.856 176.629 175.800 -0.046 0.000 1.096 246 F CA -0.405 57.615 58.000 0.033 0.000 0.953 246 F CB 0.480 39.537 39.000 0.094 0.000 1.345 246 F HN 0.661 nan 8.300 nan 0.000 0.468 247 G N 1.660 110.566 108.800 0.177 0.000 2.651 247 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.315 247 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.315 247 G C 1.112 175.605 174.900 -0.679 0.000 1.258 247 G CA 0.621 45.480 45.100 -0.401 0.000 1.002 247 G HN 0.892 nan 8.290 nan 0.000 0.551 248 R N 1.041 120.874 120.500 -1.112 0.000 2.159 248 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 248 R C 2.791 178.857 176.300 -0.391 0.000 1.131 248 R CA 2.079 57.787 56.100 -0.653 0.000 0.982 248 R CB -0.538 29.442 30.300 -0.533 0.000 0.868 248 R HN 0.821 nan 8.270 nan 0.000 0.453 249 Q N -0.025 119.528 119.800 -0.411 0.000 2.369 249 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 249 Q C 0.632 176.511 176.000 -0.201 0.000 0.963 249 Q CA 0.231 55.851 55.803 -0.304 0.000 0.894 249 Q CB 0.054 28.552 28.738 -0.401 0.000 0.965 249 Q HN 0.006 nan 8.270 nan 0.000 0.475 250 V N 2.744 122.552 119.914 -0.177 0.000 2.763 250 V HA -0.062 4.058 4.120 -0.000 0.000 0.306 250 V C 0.821 176.858 176.094 -0.095 0.000 1.059 250 V CA 0.056 62.297 62.300 -0.097 0.000 1.138 250 V CB 0.975 32.764 31.823 -0.056 0.000 0.940 250 V HN 0.354 nan 8.190 nan 0.000 0.489 251 S N 4.132 119.794 115.700 -0.063 0.000 2.608 251 S HA 0.481 4.951 4.470 -0.000 0.000 0.261 251 S C 0.056 174.609 174.600 -0.078 0.000 1.314 251 S CA -0.586 57.579 58.200 -0.058 0.000 0.992 251 S CB 1.152 64.337 63.200 -0.026 0.000 0.935 251 S HN 0.696 nan 8.310 nan 0.000 0.564 255 D N 1.457 121.936 120.400 0.132 0.000 2.078 255 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 255 D C 0.451 176.812 176.300 0.102 0.000 0.990 255 D CA 2.054 56.106 54.000 0.086 0.000 0.827 255 D CB 0.223 41.041 40.800 0.031 0.000 0.975 255 D HN 0.204 nan 8.370 nan 0.000 0.451 256 D N -0.341 120.121 120.400 0.104 0.000 2.319 256 D HA 0.047 4.687 4.640 -0.000 0.000 0.237 256 D C 0.731 177.088 176.300 0.095 0.000 1.353 256 D CA -0.305 53.764 54.000 0.114 0.000 0.992 256 D CB 0.620 41.476 40.800 0.094 0.000 1.368 256 D HN -0.172 nan 8.370 nan 0.000 0.564 257 L N 2.500 123.764 121.223 0.068 0.000 2.450 257 L HA -0.083 4.257 4.340 -0.000 0.000 0.224 257 L C 1.444 178.185 176.870 -0.216 0.000 1.149 257 L CA 1.066 55.860 54.840 -0.077 0.000 0.816 257 L CB -0.573 41.390 42.059 -0.160 0.000 0.932 257 L HN 0.549 nan 8.230 nan 0.000 0.449 258 H N -0.955 118.121 119.070 0.010 0.000 2.563 258 H HA 0.263 4.819 4.556 -0.000 0.000 0.264 258 H C 0.852 176.181 175.328 0.002 0.000 0.957 258 H CA 0.369 56.418 56.048 0.002 0.000 1.173 258 H CB 0.721 30.487 29.762 0.007 0.000 1.420 258 H HN 0.209 nan 8.280 nan 0.000 0.551 259 A N 1.085 123.961 122.820 0.095 0.000 2.312 259 A HA 0.530 4.849 4.320 -0.000 0.000 0.326 259 A C 0.805 178.406 177.584 0.028 0.000 1.172 259 A CA -0.138 51.933 52.037 0.057 0.000 0.821 259 A CB 0.610 19.642 19.000 0.053 0.000 1.166 259 A HN 0.263 nan 8.150 nan 0.000 0.493 260 G N 0.632 109.442 108.800 0.018 0.000 2.484 260 G HA2 0.260 4.220 3.960 -0.000 0.000 0.235 260 G HA3 0.260 4.220 3.960 -0.000 0.000 0.235 260 G C 0.705 175.615 174.900 0.017 0.000 1.282 260 G CA -0.431 44.675 45.100 0.010 0.000 0.857 260 G HN 0.691 nan 8.290 nan 0.000 0.571 261 R N 1.027 121.541 120.500 0.023 0.000 2.115 261 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 261 R C 0.982 177.293 176.300 0.019 0.000 1.100 261 R CA 0.501 56.619 56.100 0.029 0.000 0.980 261 R CB -0.493 29.838 30.300 0.052 0.000 0.875 261 R HN 0.764 nan 8.270 nan 0.000 0.445 262 N N 0.220 118.930 118.700 0.017 0.000 2.741 262 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 262 N C -0.527 174.994 175.510 0.018 0.000 1.115 262 N CA 0.632 53.691 53.050 0.016 0.000 0.724 262 N CB -1.594 36.901 38.487 0.013 0.000 1.090 262 N HN 0.216 nan 8.380 nan 0.000 0.558 263 L N 0.355 121.590 121.223 0.019 0.000 2.467 263 L HA 0.368 4.708 4.340 -0.000 0.000 0.270 263 L C 1.497 178.366 176.870 -0.001 0.000 1.205 263 L CA 0.182 55.033 54.840 0.019 0.000 0.828 263 L CB 0.584 42.662 42.059 0.032 0.000 1.101 263 L HN 0.133 nan 8.230 nan 0.000 0.479 264 G N 1.268 110.065 108.800 -0.004 0.000 2.453 264 G HA2 0.586 4.546 3.960 -0.000 0.000 0.323 264 G HA3 0.586 4.546 3.960 -0.000 0.000 0.323 264 G C -1.509 173.351 174.900 -0.068 0.000 1.198 264 G CA -0.291 44.787 45.100 -0.037 0.000 0.959 264 G HN 0.546 nan 8.290 nan 0.000 0.482 265 Q N -0.300 119.418 119.800 -0.138 0.000 2.379 265 Q HA 0.674 5.014 4.340 -0.000 0.000 0.278 265 Q C -2.055 173.779 176.000 -0.276 0.000 1.068 265 Q CA -0.769 54.913 55.803 -0.201 0.000 0.816 265 Q CB 2.622 31.183 28.738 -0.295 0.000 1.387 265 Q HN 0.487 nan 8.270 nan 0.000 0.413 266 L N 2.774 123.852 121.223 -0.241 0.000 2.410 266 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 266 L C -1.707 175.076 176.870 -0.144 0.000 0.983 266 L CA -0.282 54.435 54.840 -0.205 0.000 0.822 266 L CB 1.770 43.779 42.059 -0.083 0.000 1.285 266 L HN 0.740 nan 8.230 nan 0.000 0.409 267 H N 5.387 124.427 119.070 -0.050 0.000 2.529 267 H HA 0.674 5.230 4.556 -0.000 0.000 0.348 267 H C -0.839 174.469 175.328 -0.034 0.000 1.152 267 H CA -0.614 55.411 56.048 -0.038 0.000 1.202 267 H CB 2.229 31.960 29.762 -0.051 0.000 1.562 267 H HN 0.512 nan 8.280 nan 0.000 0.515 268 I N 2.017 122.653 120.570 0.110 0.000 2.607 268 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 268 I C -0.863 175.247 176.117 -0.011 0.000 1.129 268 I CA -0.820 60.498 61.300 0.030 0.000 1.042 268 I CB 2.447 40.464 38.000 0.028 0.000 1.242 268 I HN 0.109 nan 8.210 nan 0.000 0.421 269 V N 6.840 126.714 119.914 -0.067 0.000 2.686 269 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 269 V C -0.484 175.485 176.094 -0.208 0.000 1.065 269 V CA -0.453 61.773 62.300 -0.124 0.000 0.894 269 V CB 2.593 34.341 31.823 -0.125 0.000 1.004 269 V HN 0.478 nan 8.190 nan 0.000 0.424 270 I N 3.594 124.024 120.570 -0.234 0.000 2.466 270 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 270 I C -0.556 175.335 176.117 -0.377 0.000 1.026 270 I CA -0.571 60.573 61.300 -0.261 0.000 1.078 270 I CB 2.166 40.039 38.000 -0.213 0.000 1.249 270 I HN 0.572 nan 8.210 nan 0.000 0.429 271 N N 8.390 126.799 118.700 -0.486 0.000 2.420 271 N HA 0.287 5.027 4.740 -0.000 0.000 0.249 271 N C -2.012 173.472 175.510 -0.043 0.000 1.033 271 N CA -2.260 50.452 53.050 -0.564 0.000 0.944 271 N CB 1.632 39.634 38.487 -0.809 0.000 1.113 271 N HN 0.203 nan 8.380 nan 0.000 0.502 272 P HA -0.094 nan 4.420 nan 0.000 0.216 272 P C 0.626 178.039 177.300 0.189 0.000 1.150 272 P CA 1.363 64.426 63.100 -0.062 0.000 0.843 272 P CB 0.243 31.648 31.700 -0.492 0.000 0.787 273 N N -1.743 117.074 118.700 0.196 0.000 2.258 273 N HA -0.146 4.594 4.740 -0.000 0.000 0.187 273 N C 0.838 176.412 175.510 0.108 0.000 1.012 273 N CA 0.732 53.883 53.050 0.168 0.000 0.870 273 N CB -0.527 38.052 38.487 0.153 0.000 0.977 273 N HN 0.069 nan 8.380 nan 0.000 0.434 274 F N -1.284 118.608 119.950 -0.096 0.000 2.816 274 F HA 0.131 4.657 4.527 -0.000 0.000 0.302 274 F C 0.460 175.857 175.800 -0.671 0.000 1.178 274 F CA 0.422 58.216 58.000 -0.343 0.000 1.421 274 F CB -0.051 38.686 39.000 -0.438 0.000 1.114 274 F HN 0.047 nan 8.300 nan 0.000 0.573 275 F N -1.924 118.091 119.950 0.108 0.000 2.729 275 F HA 0.207 4.734 4.527 -0.000 0.000 0.304 275 F C 0.835 176.673 175.800 0.063 0.000 1.008 275 F CA 0.344 58.388 58.000 0.074 0.000 1.188 275 F CB 0.104 39.145 39.000 0.068 0.000 0.980 275 F HN -0.167 nan 8.300 nan 0.000 0.627 276 S N -1.718 114.110 115.700 0.213 0.000 2.655 276 S HA 0.211 4.681 4.470 -0.000 0.000 0.263 276 S C -0.546 174.132 174.600 0.130 0.000 1.091 276 S CA -0.794 57.499 58.200 0.154 0.000 0.865 276 S CB 0.533 63.852 63.200 0.198 0.000 1.146 276 S HN 0.048 nan 8.310 nan 0.000 0.482 277 S N 1.167 116.931 115.700 0.106 0.000 2.629 277 S HA 0.203 4.673 4.470 -0.000 0.000 0.302 277 S C 1.448 176.123 174.600 0.124 0.000 1.244 277 S CA 0.250 58.500 58.200 0.082 0.000 1.098 277 S CB -0.254 62.977 63.200 0.051 0.000 0.858 277 S HN 1.727 nan 8.310 nan 0.000 0.502 278 S N 3.529 119.294 115.700 0.109 0.000 2.453 278 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 278 S C 1.539 176.224 174.600 0.141 0.000 1.005 278 S CA 0.853 59.135 58.200 0.136 0.000 0.949 278 S CB -0.373 62.882 63.200 0.092 0.000 0.774 278 S HN 0.873 nan 8.310 nan 0.000 0.510 279 E N 1.180 121.423 120.200 0.071 0.000 2.028 279 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 279 E C 2.071 178.658 176.600 -0.022 0.000 0.988 279 E CA 1.265 57.680 56.400 0.025 0.000 0.799 279 E CB -0.246 29.456 29.700 0.004 0.000 0.755 279 E HN 0.574 nan 8.360 nan 0.000 0.447 280 L N 0.284 121.473 121.223 -0.057 0.000 2.083 280 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 280 L C 2.537 179.202 176.870 -0.341 0.000 1.083 280 L CA 0.980 55.663 54.840 -0.261 0.000 0.752 280 L CB -0.456 41.492 42.059 -0.185 0.000 0.899 280 L HN 0.216 nan 8.230 nan 0.000 0.433 281 F N 1.093 120.959 119.950 -0.140 0.000 2.069 281 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 281 F C 2.702 178.478 175.800 -0.041 0.000 1.113 281 F CA 1.690 59.675 58.000 -0.025 0.000 1.214 281 F CB -0.150 38.877 39.000 0.044 0.000 0.978 281 F HN -0.132 nan 8.300 nan 0.000 0.474 282 R N -0.198 120.416 120.500 0.189 0.000 2.120 282 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 282 R C 2.338 178.599 176.300 -0.066 0.000 1.123 282 R CA 1.603 57.753 56.100 0.083 0.000 0.975 282 R CB -0.536 29.832 30.300 0.113 0.000 0.866 282 R HN 0.496 nan 8.270 nan 0.000 0.446 283 Q N -0.307 119.416 119.800 -0.129 0.000 2.083 283 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 283 Q C 1.656 177.603 176.000 -0.088 0.000 0.969 283 Q CA 1.478 57.201 55.803 -0.134 0.000 0.838 283 Q CB 0.087 28.709 28.738 -0.193 0.000 0.900 283 Q HN 0.615 nan 8.270 nan 0.000 0.436 284 H N -0.675 118.318 119.070 -0.130 0.000 2.389 284 H HA -0.134 4.422 4.556 0.000 0.000 0.299 284 H C 2.035 177.229 175.328 -0.224 0.000 1.081 284 H CA 0.824 56.771 56.048 -0.169 0.000 1.345 284 H CB 0.261 29.908 29.762 -0.192 0.000 1.393 284 H HN 0.150 nan 8.280 nan 0.000 0.520 285 L N 0.181 121.281 121.223 -0.204 0.000 2.046 285 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 285 L C 2.413 179.189 176.870 -0.157 0.000 1.077 285 L CA 1.309 56.011 54.840 -0.231 0.000 0.747 285 L CB -0.239 41.650 42.059 -0.285 0.000 0.896 285 L HN 0.108 nan 8.230 nan 0.000 0.432 286 S N -1.371 114.258 115.700 -0.118 0.000 2.383 286 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 286 S C 1.856 176.415 174.600 -0.069 0.000 1.026 286 S CA 1.152 59.293 58.200 -0.098 0.000 0.981 286 S CB -0.204 62.958 63.200 -0.063 0.000 0.818 286 S HN 0.523 nan 8.310 nan 0.000 0.472 287 Q N 0.876 120.654 119.800 -0.038 0.000 2.119 287 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 287 Q C 0.564 176.543 176.000 -0.035 0.000 0.972 287 Q CA 0.943 56.737 55.803 -0.015 0.000 0.847 287 Q CB -0.226 28.527 28.738 0.025 0.000 0.903 287 Q HN 0.367 nan 8.270 nan 0.000 0.433 291 E N 1.303 121.522 120.200 0.031 0.000 2.072 291 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 291 E C 1.713 178.339 176.600 0.043 0.000 0.985 291 E CA 1.579 57.994 56.400 0.024 0.000 0.801 291 E CB 0.091 29.790 29.700 -0.001 0.000 0.750 291 E HN 0.310 nan 8.360 nan 0.000 0.452 292 L N 0.931 122.194 121.223 0.067 0.000 2.079 292 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 292 L C 1.969 178.903 176.870 0.106 0.000 1.081 292 L CA 1.236 56.129 54.840 0.088 0.000 0.752 292 L CB -0.435 41.707 42.059 0.139 0.000 0.896 292 L HN 0.180 nan 8.230 nan 0.000 0.433 293 N N -0.407 118.379 118.700 0.143 0.000 2.309 293 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 293 N C 1.498 177.058 175.510 0.084 0.000 1.018 293 N CA 0.763 53.892 53.050 0.131 0.000 0.876 293 N CB -0.035 38.539 38.487 0.146 0.000 0.972 293 N HN 0.297 nan 8.380 nan 0.000 0.434 294 A N 0.567 123.425 122.820 0.063 0.000 2.307 294 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 294 A C 0.626 178.226 177.584 0.026 0.000 1.228 294 A CA -0.230 51.831 52.037 0.041 0.000 0.857 294 A CB -0.043 18.977 19.000 0.032 0.000 0.897 294 A HN 0.120 nan 8.150 nan 0.000 0.495 295 I N 1.428 122.012 120.570 0.024 0.000 2.588 295 I HA 0.025 4.195 4.170 -0.000 0.000 0.283 295 I C 0.237 176.353 176.117 -0.002 0.000 1.119 295 I CA -0.084 61.219 61.300 0.004 0.000 1.419 295 I CB 0.926 38.922 38.000 -0.007 0.000 1.394 295 I HN 0.013 nan 8.210 nan 0.000 0.562 296 T N 7.887 122.435 114.554 -0.010 0.000 2.831 296 T HA 0.093 4.443 4.350 -0.000 0.000 0.291 296 T C -1.892 172.792 174.700 -0.026 0.000 0.981 296 T CA -0.615 61.479 62.100 -0.010 0.000 1.174 296 T CB -0.184 68.677 68.868 -0.012 0.000 0.929 296 T HN 0.457 nan 8.240 nan 0.000 0.532 297 P HA 0.399 nan 4.420 nan 0.000 0.274 297 P C -0.508 176.770 177.300 -0.036 0.000 1.231 297 P CA -0.670 62.413 63.100 -0.029 0.000 0.790 297 P CB 0.638 32.363 31.700 0.042 0.000 0.951 298 A N 3.597 126.335 122.820 -0.136 0.000 2.406 298 A HA 0.391 4.711 4.320 -0.000 0.000 0.243 298 A C -2.060 175.595 177.584 0.118 0.000 1.082 298 A CA -1.253 50.722 52.037 -0.102 0.000 0.786 298 A CB -1.537 17.270 19.000 -0.322 0.000 1.029 298 A HN 0.420 nan 8.150 nan 0.000 0.495 299 P HA 0.223 nan 4.420 nan 0.000 0.261 299 P C 0.991 178.430 177.300 0.231 0.000 1.183 299 P CA 1.918 65.106 63.100 0.146 0.000 0.761 299 P CB 0.420 32.173 31.700 0.089 0.000 0.785 300 G N 1.767 110.645 108.800 0.129 0.000 2.268 300 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 300 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 300 G C -0.042 174.802 174.900 -0.093 0.000 1.010 300 G CA -0.539 44.562 45.100 0.002 0.000 0.618 300 G HN 0.394 nan 8.290 nan 0.000 0.516 301 F N 1.420 121.340 119.950 -0.051 0.000 2.375 301 F HA 0.536 5.063 4.527 -0.000 0.000 0.333 301 F C 1.435 177.190 175.800 -0.076 0.000 1.104 301 F CA -0.766 57.186 58.000 -0.080 0.000 1.149 301 F CB 0.863 39.807 39.000 -0.093 0.000 1.190 301 F HN -0.116 nan 8.300 nan 0.000 0.533 302 N N 0.425 119.147 118.700 0.037 0.000 2.336 302 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 302 N C 0.013 175.540 175.510 0.029 0.000 1.018 302 N CA 0.752 53.811 53.050 0.015 0.000 0.878 302 N CB 0.349 38.825 38.487 -0.018 0.000 0.997 302 N HN 0.612 nan 8.380 nan 0.000 0.433 303 Q N -0.000 119.802 119.800 0.004 0.000 2.522 303 Q HA 0.284 4.624 4.340 -0.000 0.000 0.285 303 Q C -1.746 174.234 176.000 -0.032 0.000 0.982 303 Q CA -0.434 55.381 55.803 0.020 0.000 0.805 303 Q CB 2.515 31.303 28.738 0.083 0.000 1.457 303 Q HN -0.209 nan 8.270 nan 0.000 0.394 304 V N 3.068 122.992 119.914 0.016 0.000 2.498 304 V HA 0.326 4.446 4.120 -0.000 0.000 0.279 304 V C -0.549 175.621 176.094 0.128 0.000 1.048 304 V CA -0.024 62.278 62.300 0.004 0.000 0.967 304 V CB 0.549 32.372 31.823 -0.000 0.000 0.988 304 V HN 0.613 nan 8.190 nan 0.000 0.473 305 Y N 3.555 123.831 120.300 -0.039 0.000 2.403 305 Y HA 0.468 5.018 4.550 0.000 0.000 0.323 305 Y C 0.246 176.089 175.900 -0.095 0.000 1.226 305 Y CA -1.238 56.775 58.100 -0.145 0.000 1.235 305 Y CB 1.647 40.012 38.460 -0.159 0.000 1.248 305 Y HN 0.709 nan 8.280 nan 0.000 0.489 306 Y N -0.020 120.380 120.300 0.166 0.000 2.326 306 Y HA 0.503 5.053 4.550 -0.000 0.000 0.324 306 Y C -2.759 173.197 175.900 0.094 0.000 1.291 306 Y CA -4.204 53.944 58.100 0.080 0.000 1.348 306 Y CB -0.986 37.495 38.460 0.036 0.000 1.294 306 Y HN 0.290 nan 8.280 nan 0.000 0.525 307 P HA 0.135 nan 4.420 nan 0.000 0.265 307 P C 0.820 178.321 177.300 0.335 0.000 1.193 307 P CA 1.876 65.121 63.100 0.241 0.000 0.765 307 P CB 0.614 32.368 31.700 0.091 0.000 0.823 308 G N 1.825 110.784 108.800 0.266 0.000 2.234 308 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 308 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 308 G C 1.216 176.153 174.900 0.062 0.000 0.987 308 G CA 0.530 45.748 45.100 0.198 0.000 0.625 308 G HN 0.558 nan 8.290 nan 0.000 0.532 309 Q N 0.512 120.242 119.800 -0.117 0.000 2.096 309 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 309 Q C 2.542 178.278 176.000 -0.440 0.000 0.982 309 Q CA 2.181 57.679 55.803 -0.508 0.000 0.850 309 Q CB -0.220 27.787 28.738 -1.219 0.000 0.901 309 Q HN 0.812 nan 8.270 nan 0.000 0.422 310 D N -0.279 119.972 120.400 -0.249 0.000 2.104 310 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 310 D C 1.617 177.866 176.300 -0.085 0.000 0.994 310 D CA 1.464 55.411 54.000 -0.089 0.000 0.830 310 D CB -0.542 40.368 40.800 0.184 0.000 0.959 310 D HN 0.385 nan 8.370 nan 0.000 0.452 311 Q N 0.291 120.054 119.800 -0.061 0.000 2.124 311 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 311 Q C 1.766 177.707 176.000 -0.099 0.000 0.977 311 Q CA 1.528 57.283 55.803 -0.081 0.000 0.850 311 Q CB 0.002 28.697 28.738 -0.070 0.000 0.901 311 Q HN 0.334 nan 8.270 nan 0.000 0.429 312 D N 0.501 120.848 120.400 -0.088 0.000 2.144 312 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 312 D C 1.737 177.983 176.300 -0.090 0.000 0.978 312 D CA 0.925 54.883 54.000 -0.069 0.000 0.833 312 D CB -0.096 40.689 40.800 -0.025 0.000 0.961 312 D HN 0.249 nan 8.370 nan 0.000 0.470 313 I N 0.680 121.169 120.570 -0.136 0.000 2.315 313 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 313 I C 2.172 178.247 176.117 -0.071 0.000 1.117 313 I CA 1.011 62.242 61.300 -0.116 0.000 1.404 313 I CB -0.047 37.854 38.000 -0.165 0.000 1.071 313 I HN -0.053 nan 8.210 nan 0.000 0.419 314 K N 0.275 120.633 120.400 -0.071 0.000 2.057 314 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 314 K C 2.147 178.712 176.600 -0.059 0.000 1.050 314 K CA 1.223 57.476 56.287 -0.055 0.000 0.935 314 K CB -0.195 32.265 32.500 -0.067 0.000 0.715 314 K HN 0.331 nan 8.250 nan 0.000 0.439 315 Q N 1.121 120.872 119.800 -0.082 0.000 2.084 315 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 315 Q C 2.071 178.046 176.000 -0.040 0.000 0.978 315 Q CA 1.353 57.109 55.803 -0.078 0.000 0.844 315 Q CB 0.157 28.831 28.738 -0.107 0.000 0.898 315 Q HN 0.216 nan 8.270 nan 0.000 0.426 316 R N 0.240 120.718 120.500 -0.036 0.000 2.070 316 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 316 R C 2.432 178.723 176.300 -0.014 0.000 1.137 316 R CA 1.659 57.746 56.100 -0.021 0.000 0.945 316 R CB -0.266 30.020 30.300 -0.023 0.000 0.845 316 R HN 0.135 nan 8.270 nan 0.000 0.430 317 K N 0.450 120.839 120.400 -0.017 0.000 2.113 317 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 317 K C 2.017 178.616 176.600 -0.001 0.000 1.047 317 K CA 1.500 57.783 56.287 -0.008 0.000 0.928 317 K CB -0.096 32.400 32.500 -0.007 0.000 0.716 317 K HN 0.196 nan 8.250 nan 0.000 0.446 318 A N 0.720 123.538 122.820 -0.004 0.000 1.933 318 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 318 A C 2.223 179.814 177.584 0.012 0.000 1.175 318 A CA 1.705 53.746 52.037 0.008 0.000 0.628 318 A CB -0.623 18.379 19.000 0.003 0.000 0.814 318 A HN 0.447 nan 8.150 nan 0.000 0.444 319 A N -0.893 121.931 122.820 0.007 0.000 2.121 319 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 319 A C 2.009 179.599 177.584 0.010 0.000 1.154 319 A CA 1.580 53.624 52.037 0.011 0.000 0.679 319 A CB -0.362 18.643 19.000 0.008 0.000 0.795 319 A HN 0.341 nan 8.150 nan 0.000 0.458 320 V N -0.352 119.566 119.914 0.007 0.000 2.581 320 V HA -0.074 4.046 4.120 -0.000 0.000 0.240 320 V C 1.893 177.992 176.094 0.008 0.000 1.054 320 V CA 1.591 63.895 62.300 0.007 0.000 1.076 320 V CB -0.446 31.379 31.823 0.004 0.000 0.748 320 V HN 0.654 nan 8.190 nan 0.000 0.474 321 E N 0.447 120.652 120.200 0.009 0.000 2.474 321 E HA 0.420 4.770 4.350 -0.000 0.000 0.195 321 E C 1.007 177.615 176.600 0.012 0.000 1.039 321 E CA 0.584 56.989 56.400 0.009 0.000 0.881 321 E CB 0.506 30.210 29.700 0.008 0.000 0.970 321 E HN 0.549 nan 8.360 nan 0.000 0.486 322 G N 1.719 110.530 108.800 0.019 0.000 2.756 322 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.678 322 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.678 322 G C -0.587 174.334 174.900 0.035 0.000 1.349 322 G CA -0.799 44.317 45.100 0.027 0.000 0.847 322 G HN 0.123 nan 8.290 nan 0.000 0.548 323 I N 0.678 121.278 120.570 0.051 0.000 2.353 323 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 323 I C 0.718 176.873 176.117 0.064 0.000 0.992 323 I CA -0.510 60.835 61.300 0.075 0.000 1.268 323 I CB 1.631 39.693 38.000 0.103 0.000 1.387 323 I HN 0.741 nan 8.210 nan 0.000 0.478 324 E N 6.761 127.005 120.200 0.072 0.000 2.392 324 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 324 E C -1.029 175.563 176.600 -0.013 0.000 1.024 324 E CA -0.003 56.409 56.400 0.020 0.000 0.903 324 E CB 0.992 30.702 29.700 0.017 0.000 0.963 324 E HN 0.519 nan 8.360 nan 0.000 0.432 325 I N 3.816 124.365 120.570 -0.035 0.000 2.752 325 I HA 0.255 4.425 4.170 -0.000 0.000 0.295 325 I C -1.149 174.956 176.117 -0.020 0.000 1.219 325 I CA -1.165 60.122 61.300 -0.021 0.000 1.030 325 I CB 1.759 39.797 38.000 0.063 0.000 1.259 325 I HN 0.372 nan 8.210 nan 0.000 0.423 326 V N 6.858 126.763 119.914 -0.015 0.000 2.740 326 V HA 0.014 4.134 4.120 -0.000 0.000 0.303 326 V C 0.861 176.996 176.094 0.068 0.000 1.054 326 V CA 0.179 62.483 62.300 0.007 0.000 1.106 326 V CB 0.939 32.763 31.823 0.002 0.000 0.957 326 V HN 0.786 nan 8.190 nan 0.000 0.486 327 D N 2.667 123.102 120.400 0.059 0.000 2.103 327 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 327 D C 1.671 178.056 176.300 0.142 0.000 0.997 327 D CA 1.971 56.029 54.000 0.097 0.000 0.833 327 D CB -0.109 40.729 40.800 0.063 0.000 0.961 327 D HN 0.771 nan 8.370 nan 0.000 0.447 328 D N -0.081 120.381 120.400 0.104 0.000 2.149 328 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 328 D C 2.173 178.568 176.300 0.158 0.000 0.990 328 D CA 0.451 54.518 54.000 0.112 0.000 0.839 328 D CB -0.148 40.696 40.800 0.075 0.000 0.948 328 D HN 0.252 nan 8.370 nan 0.000 0.460 329 I N -0.499 120.164 120.570 0.156 0.000 2.202 329 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 329 I C 2.047 178.301 176.117 0.227 0.000 1.091 329 I CA 0.880 62.300 61.300 0.200 0.000 1.368 329 I CB -0.240 37.852 38.000 0.153 0.000 1.058 329 I HN 0.081 nan 8.210 nan 0.000 0.410 330 Y N 1.528 121.883 120.300 0.090 0.000 2.181 330 Y HA -0.294 4.256 4.550 -0.000 0.000 0.288 330 Y C 2.682 178.611 175.900 0.048 0.000 1.146 330 Y CA 1.735 59.872 58.100 0.060 0.000 1.164 330 Y CB -0.332 38.151 38.460 0.038 0.000 0.982 330 Y HN 0.130 nan 8.280 nan 0.000 0.515 331 Q N -1.221 118.631 119.800 0.087 0.000 2.061 331 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 331 Q C 2.120 178.094 176.000 -0.043 0.000 0.984 331 Q CA 2.092 57.901 55.803 0.009 0.000 0.846 331 Q CB -0.561 28.233 28.738 0.093 0.000 0.902 331 Q HN 0.717 nan 8.270 nan 0.000 0.421 332 Y N 0.587 120.867 120.300 -0.033 0.000 2.207 332 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 332 Y C 1.565 177.433 175.900 -0.054 0.000 1.156 332 Y CA 1.470 59.557 58.100 -0.020 0.000 1.182 332 Y CB -0.219 38.256 38.460 0.025 0.000 0.979 332 Y HN 0.070 nan 8.280 nan 0.000 0.521 333 L N 0.386 121.341 121.223 -0.446 0.000 2.156 333 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 333 L C 2.193 178.808 176.870 -0.425 0.000 1.095 333 L CA 1.349 55.896 54.840 -0.489 0.000 0.770 333 L CB -0.487 41.425 42.059 -0.245 0.000 0.914 333 L HN 0.415 nan 8.230 nan 0.000 0.439 334 I N -4.297 116.011 120.570 -0.438 0.000 3.735 334 I HA 0.141 4.311 4.170 -0.000 0.000 0.310 334 I C 0.759 176.737 176.117 -0.231 0.000 1.270 334 I CA -0.107 60.989 61.300 -0.340 0.000 1.207 334 I CB -0.060 37.703 38.000 -0.395 0.000 1.013 334 I HN -0.039 nan 8.210 nan 0.000 0.452 335 S N 0.709 116.257 115.700 -0.253 0.000 2.735 335 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 335 S C 0.488 174.990 174.600 -0.164 0.000 1.141 335 S CA -0.544 57.551 58.200 -0.174 0.000 1.003 335 S CB 1.374 64.492 63.200 -0.138 0.000 1.107 335 S HN 0.295 nan 8.310 nan 0.000 0.550 336 D N 0.399 120.738 120.400 -0.102 0.000 2.369 336 D HA 0.274 4.914 4.640 -0.000 0.000 0.211 336 D C 0.255 176.520 176.300 -0.057 0.000 1.077 336 D CA 0.066 54.019 54.000 -0.079 0.000 0.842 336 D CB 0.436 41.204 40.800 -0.054 0.000 0.947 336 D HN 0.494 nan 8.370 nan 0.000 0.509 337 A N 0.627 123.421 122.820 -0.043 0.000 2.371 337 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 337 A C 1.233 178.875 177.584 0.096 0.000 1.089 337 A CA -0.243 51.798 52.037 0.007 0.000 0.794 337 A CB 0.637 19.668 19.000 0.051 0.000 1.029 337 A HN 0.129 nan 8.150 nan 0.000 0.488 338 L N 0.314 121.595 121.223 0.098 0.000 2.202 338 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 338 L C -0.085 177.104 176.870 0.531 0.000 1.083 338 L CA 0.797 55.811 54.840 0.289 0.000 0.790 338 L CB -0.204 42.029 42.059 0.290 0.000 0.942 338 L HN 0.869 nan 8.230 nan 0.000 0.452 339 Y N -4.461 115.962 120.300 0.205 0.000 2.474 339 Y HA 0.363 4.913 4.550 -0.000 0.000 0.326 339 Y C -0.024 175.917 175.900 0.068 0.000 1.160 339 Y CA -1.255 56.920 58.100 0.126 0.000 1.056 339 Y CB 0.094 38.615 38.460 0.102 0.000 1.330 339 Y HN -0.194 nan 8.280 nan 0.000 0.447 340 N N 1.208 119.970 118.700 0.104 0.000 2.424 340 N HA 0.072 4.812 4.740 -0.000 0.000 0.178 340 N C -0.316 175.196 175.510 0.003 0.000 1.060 340 N CA 0.984 54.044 53.050 0.016 0.000 0.901 340 N CB 0.540 39.036 38.487 0.015 0.000 0.979 340 N HN 0.835 nan 8.380 nan 0.000 0.451 341 T N -3.031 111.544 114.554 0.035 0.000 2.982 341 T HA 0.282 4.632 4.350 -0.000 0.000 0.321 341 T C -0.636 174.054 174.700 -0.017 0.000 1.229 341 T CA -0.896 61.178 62.100 -0.043 0.000 1.044 341 T CB 2.198 70.936 68.868 -0.217 0.000 1.184 341 T HN -0.103 nan 8.240 nan 0.000 0.477 342 S N 1.004 116.717 115.700 0.021 0.000 2.499 342 S HA 0.291 4.761 4.470 -0.000 0.000 0.275 342 S C 0.143 174.665 174.600 -0.131 0.000 1.257 342 S CA -0.547 57.660 58.200 0.011 0.000 1.050 342 S CB -0.076 63.158 63.200 0.057 0.000 0.937 342 S HN 0.649 nan 8.310 nan 0.000 0.490 343 Y N 2.353 122.590 120.300 -0.105 0.000 2.578 343 Y HA 0.212 4.762 4.550 0.000 0.000 0.297 343 Y C 1.465 177.156 175.900 -0.349 0.000 1.176 343 Y CA 0.182 58.117 58.100 -0.274 0.000 1.315 343 Y CB 0.008 38.388 38.460 -0.134 0.000 1.031 343 Y HN 0.702 nan 8.280 nan 0.000 0.524 344 E N 0.000 120.211 120.200 0.018 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.441 56.400 0.068 0.000 0.976 344 E CB 0.000 29.762 29.700 0.104 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440