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 3n06_1_A DATA FIRST_RESID 14 DATA SEQUENCE MLRDLFDRAV VLSAYIHNLS SEMFSEFDKR YTHGRGFITK AINScHTSSL DATA SEQUENCE ATPEDKEQAQ QMNQKDFLSL IVSILRSWNE PLYHLVTEVR GMQEAPEAIL DATA SEQUENCE SKAVEIEEQT KRLLERMELI VSQVHPETKE NEIYPVWSGL PSLQMADEES DATA SEQUENCE RLSAYYNLLH cLRRDSHKID NYLKLLKcRI IHNNNc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.307 176.300 0.012 0.000 1.140 14 M CA 0.000 55.300 55.300 0.001 0.000 0.988 14 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 15 L N 1.439 122.678 121.223 0.027 0.000 2.043 15 L HA -0.225 4.115 4.340 0.001 0.000 0.212 15 L C 1.876 178.831 176.870 0.142 0.000 1.075 15 L CA 1.959 56.848 54.840 0.083 0.000 0.752 15 L CB -0.135 41.990 42.059 0.111 0.000 0.891 15 L HN 0.764 nan 8.230 nan 0.000 0.432 16 R N -0.572 119.980 120.500 0.086 0.000 2.092 16 R HA -0.143 4.198 4.340 0.001 0.000 0.231 16 R C 1.867 178.224 176.300 0.096 0.000 1.119 16 R CA 1.388 57.542 56.100 0.090 0.000 0.970 16 R CB -0.242 30.077 30.300 0.031 0.000 0.864 16 R HN 0.355 nan 8.270 nan 0.000 0.440 17 D N 0.542 120.975 120.400 0.055 0.000 2.149 17 D HA -0.083 4.558 4.640 0.001 0.000 0.201 17 D C 1.930 178.246 176.300 0.027 0.000 0.972 17 D CA 0.877 54.898 54.000 0.035 0.000 0.835 17 D CB 0.024 40.831 40.800 0.012 0.000 0.966 17 D HN 0.163 nan 8.370 nan 0.000 0.476 18 L N -0.358 120.871 121.223 0.010 0.000 2.027 18 L HA -0.156 4.184 4.340 0.001 0.000 0.206 18 L C 2.364 179.185 176.870 -0.081 0.000 1.074 18 L CA 0.819 55.621 54.840 -0.063 0.000 0.745 18 L CB -0.325 41.653 42.059 -0.134 0.000 0.898 18 L HN -0.043 nan 8.230 nan 0.000 0.433 19 F N 0.692 120.630 119.950 -0.020 0.000 2.126 19 F HA -0.262 4.266 4.527 0.001 0.000 0.299 19 F C 2.329 178.122 175.800 -0.012 0.000 1.096 19 F CA 1.623 59.612 58.000 -0.018 0.000 1.255 19 F CB -0.436 38.551 39.000 -0.021 0.000 0.997 19 F HN 0.137 nan 8.300 nan 0.000 0.479 20 D N -0.615 119.899 120.400 0.191 0.000 2.097 20 D HA -0.175 4.465 4.640 0.001 0.000 0.195 20 D C 2.344 178.679 176.300 0.059 0.000 0.989 20 D CA 1.006 55.072 54.000 0.109 0.000 0.827 20 D CB -0.241 40.603 40.800 0.073 0.000 0.966 20 D HN -0.033 nan 8.370 nan 0.000 0.456 21 R N 0.981 121.497 120.500 0.027 0.000 2.092 21 R HA 0.033 4.374 4.340 0.001 0.000 0.231 21 R C 1.863 178.158 176.300 -0.007 0.000 1.119 21 R CA 1.636 57.733 56.100 -0.004 0.000 0.970 21 R CB -0.786 29.500 30.300 -0.023 0.000 0.864 21 R HN 0.081 nan 8.270 nan 0.000 0.440 22 A N -0.375 122.437 122.820 -0.013 0.000 1.902 22 A HA -0.079 4.242 4.320 0.001 0.000 0.217 22 A C 2.307 179.901 177.584 0.017 0.000 1.181 22 A CA 1.744 53.764 52.037 -0.028 0.000 0.623 22 A CB -0.644 18.300 19.000 -0.092 0.000 0.818 22 A HN 0.183 nan 8.150 nan 0.000 0.443 23 V N -0.543 119.406 119.914 0.058 0.000 2.548 23 V HA -0.166 3.955 4.120 0.001 0.000 0.249 23 V C 2.550 178.666 176.094 0.036 0.000 1.055 23 V CA 1.587 63.922 62.300 0.058 0.000 1.065 23 V CB -0.376 31.497 31.823 0.084 0.000 0.681 23 V HN 0.361 nan 8.190 nan 0.000 0.462 24 V N -0.024 119.907 119.914 0.028 0.000 2.287 24 V HA -0.286 3.835 4.120 0.001 0.000 0.248 24 V C 2.287 178.403 176.094 0.036 0.000 1.053 24 V CA 2.146 64.456 62.300 0.016 0.000 1.027 24 V CB -0.475 31.338 31.823 -0.017 0.000 0.646 24 V HN 0.440 nan 8.190 nan 0.000 0.447 25 L N 0.511 121.750 121.223 0.027 0.000 2.027 25 L HA -0.148 4.193 4.340 0.001 0.000 0.206 25 L C 2.780 179.701 176.870 0.086 0.000 1.074 25 L CA 1.877 56.754 54.840 0.061 0.000 0.745 25 L CB -0.764 41.309 42.059 0.023 0.000 0.898 25 L HN 0.556 nan 8.230 nan 0.000 0.433 26 S N 0.110 115.833 115.700 0.037 0.000 2.382 26 S HA -0.177 4.294 4.470 0.001 0.000 0.228 26 S C 2.105 176.719 174.600 0.023 0.000 1.027 26 S CA 0.939 59.145 58.200 0.010 0.000 0.991 26 S CB -0.465 62.722 63.200 -0.022 0.000 0.823 26 S HN 0.353 nan 8.310 nan 0.000 0.469 27 A N 0.269 123.116 122.820 0.045 0.000 1.929 27 A HA 0.095 4.416 4.320 0.001 0.000 0.216 27 A C 2.045 179.699 177.584 0.116 0.000 1.176 27 A CA 1.173 53.242 52.037 0.053 0.000 0.628 27 A CB -1.072 17.954 19.000 0.044 0.000 0.816 27 A HN 0.612 nan 8.150 nan 0.000 0.444 28 Y N 0.538 120.832 120.300 -0.010 0.000 2.200 28 Y HA -0.138 4.413 4.550 0.001 0.000 0.290 28 Y C 1.934 177.814 175.900 -0.033 0.000 1.137 28 Y CA 1.491 59.581 58.100 -0.017 0.000 1.163 28 Y CB -0.273 38.175 38.460 -0.021 0.000 0.988 28 Y HN 0.267 nan 8.280 nan 0.000 0.518 29 I N -0.674 119.896 120.570 0.001 0.000 2.163 29 I HA -0.382 3.789 4.170 0.001 0.000 0.243 29 I C 2.429 178.450 176.117 -0.160 0.000 1.085 29 I CA 2.013 63.240 61.300 -0.122 0.000 1.347 29 I CB -0.607 37.353 38.000 -0.066 0.000 1.044 29 I HN 0.259 nan 8.210 nan 0.000 0.408 30 H N 1.458 120.436 119.070 -0.152 0.000 2.319 30 H HA -0.182 4.374 4.556 0.001 0.000 0.299 30 H C 2.105 177.355 175.328 -0.131 0.000 1.092 30 H CA 2.018 57.980 56.048 -0.145 0.000 1.302 30 H CB -0.165 29.524 29.762 -0.121 0.000 1.373 30 H HN 0.234 nan 8.280 nan 0.000 0.497 31 N N 0.210 118.782 118.700 -0.213 0.000 2.037 31 N HA -0.191 4.550 4.740 0.001 0.000 0.196 31 N C 2.119 177.438 175.510 -0.318 0.000 1.034 31 N CA 1.861 54.763 53.050 -0.247 0.000 0.861 31 N CB -0.368 38.039 38.487 -0.132 0.000 1.039 31 N HN 0.388 nan 8.380 nan 0.000 0.427 32 L N 0.677 121.667 121.223 -0.389 0.000 2.046 32 L HA -0.109 4.232 4.340 0.001 0.000 0.208 32 L C 2.488 179.207 176.870 -0.252 0.000 1.077 32 L CA 0.806 55.443 54.840 -0.339 0.000 0.747 32 L CB -0.401 41.415 42.059 -0.405 0.000 0.896 32 L HN 0.066 nan 8.230 nan 0.000 0.432 33 S N -0.595 114.932 115.700 -0.289 0.000 2.368 33 S HA -0.173 4.297 4.470 0.001 0.000 0.225 33 S C 2.231 176.705 174.600 -0.209 0.000 1.030 33 S CA 1.544 59.594 58.200 -0.250 0.000 0.999 33 S CB -0.174 62.844 63.200 -0.304 0.000 0.844 33 S HN 0.344 nan 8.310 nan 0.000 0.459 34 S N 1.486 116.976 115.700 -0.349 0.000 2.359 34 S HA -0.159 4.312 4.470 0.001 0.000 0.224 34 S C 1.879 176.458 174.600 -0.035 0.000 1.035 34 S CA 1.254 59.324 58.200 -0.217 0.000 1.018 34 S CB -0.342 62.658 63.200 -0.333 0.000 0.876 34 S HN 0.569 nan 8.310 nan 0.000 0.448 35 E N 0.638 120.790 120.200 -0.080 0.000 2.106 35 E HA -0.106 4.244 4.350 0.001 0.000 0.192 35 E C 2.076 178.682 176.600 0.009 0.000 0.984 35 E CA 0.953 57.336 56.400 -0.029 0.000 0.806 35 E CB -0.202 29.460 29.700 -0.064 0.000 0.750 35 E HN 0.478 nan 8.360 nan 0.000 0.458 36 M N 0.335 119.933 119.600 -0.002 0.000 2.086 36 M HA -0.171 4.310 4.480 0.001 0.000 0.261 36 M C 2.112 178.481 176.300 0.115 0.000 1.067 36 M CA 1.465 56.787 55.300 0.038 0.000 1.116 36 M CB -0.107 32.493 32.600 -0.000 0.000 1.348 36 M HN 0.143 nan 8.290 nan 0.000 0.407 37 F N 0.427 120.368 119.950 -0.015 0.000 2.134 37 F HA -0.187 4.341 4.527 0.001 0.000 0.299 37 F C 2.148 178.020 175.800 0.119 0.000 1.097 37 F CA 2.088 60.106 58.000 0.030 0.000 1.264 37 F CB -0.519 38.449 39.000 -0.053 0.000 1.001 37 F HN 0.145 nan 8.300 nan 0.000 0.479 38 S N 0.072 115.842 115.700 0.117 0.000 2.382 38 S HA -0.191 4.279 4.470 0.001 0.000 0.228 38 S C 1.793 176.367 174.600 -0.044 0.000 1.027 38 S CA 1.562 59.778 58.200 0.025 0.000 0.991 38 S CB -0.378 62.887 63.200 0.109 0.000 0.823 38 S HN 0.528 nan 8.310 nan 0.000 0.469 39 E N -0.052 120.149 120.200 0.002 0.000 2.152 39 E HA -0.069 4.282 4.350 0.001 0.000 0.192 39 E C 1.693 178.309 176.600 0.027 0.000 0.983 39 E CA 0.714 57.111 56.400 -0.004 0.000 0.818 39 E CB -0.152 29.558 29.700 0.016 0.000 0.758 39 E HN 0.549 nan 8.360 nan 0.000 0.467 40 F N 2.110 122.020 119.950 -0.066 0.000 2.113 40 F HA -0.199 4.329 4.527 0.001 0.000 0.297 40 F C 1.946 177.721 175.800 -0.041 0.000 1.103 40 F CA 1.815 59.827 58.000 0.021 0.000 1.248 40 F CB -0.113 38.865 39.000 -0.036 0.000 0.999 40 F HN -0.090 nan 8.300 nan 0.000 0.475 41 D N 0.585 120.876 120.400 -0.181 0.000 2.092 41 D HA -0.285 4.355 4.640 0.001 0.000 0.193 41 D C 2.146 178.378 176.300 -0.114 0.000 0.994 41 D CA 2.132 56.011 54.000 -0.202 0.000 0.828 41 D CB -0.415 40.178 40.800 -0.344 0.000 0.963 41 D HN 0.458 nan 8.370 nan 0.000 0.450 42 K N -0.159 120.164 120.400 -0.128 0.000 2.365 42 K HA -0.105 4.216 4.320 0.001 0.000 0.199 42 K C 2.140 178.592 176.600 -0.247 0.000 1.045 42 K CA 0.788 56.963 56.287 -0.187 0.000 0.962 42 K CB 0.018 32.388 32.500 -0.216 0.000 0.759 42 K HN 0.076 nan 8.250 nan 0.000 0.469 43 R N -1.157 119.149 120.500 -0.323 0.000 2.279 43 R HA 0.052 4.393 4.340 0.001 0.000 0.195 43 R C 0.522 176.406 176.300 -0.694 0.000 0.905 43 R CA 0.280 56.085 56.100 -0.493 0.000 1.044 43 R CB 0.314 30.281 30.300 -0.554 0.000 1.056 43 R HN 0.208 nan 8.270 nan 0.000 0.535 44 Y N -1.179 118.803 120.300 -0.529 0.000 2.425 44 Y HA 0.201 4.752 4.550 0.001 0.000 0.261 44 Y C 1.181 176.695 175.900 -0.645 0.000 1.084 44 Y CA 0.678 58.405 58.100 -0.623 0.000 1.248 44 Y CB 1.673 39.538 38.460 -0.992 0.000 1.270 44 Y HN 0.180 nan 8.280 nan 0.000 0.524 45 T N -5.445 108.815 114.554 -0.489 0.000 3.131 45 T HA 0.086 4.437 4.350 0.001 0.000 0.283 45 T C 1.259 175.733 174.700 -0.376 0.000 0.906 45 T CA 0.002 61.686 62.100 -0.694 0.000 0.882 45 T CB -0.495 67.920 68.868 -0.756 0.000 1.208 45 T HN 0.246 nan 8.240 nan 0.000 0.561 46 H N 1.841 120.752 119.070 -0.265 0.000 2.460 46 H HA 0.009 4.566 4.556 0.001 0.000 0.297 46 H C 1.918 177.186 175.328 -0.099 0.000 1.103 46 H CA 1.551 57.517 56.048 -0.137 0.000 1.292 46 H CB -0.215 29.480 29.762 -0.112 0.000 1.376 46 H HN 0.559 nan 8.280 nan 0.000 0.531 47 G N 0.042 108.805 108.800 -0.063 0.000 3.414 47 G HA2 0.214 4.175 3.960 0.001 0.000 0.258 47 G HA3 0.214 4.175 3.960 0.001 0.000 0.258 47 G C 0.284 175.213 174.900 0.048 0.000 1.348 47 G CA -0.135 44.953 45.100 -0.019 0.000 1.319 47 G HN 0.310 nan 8.290 nan 0.000 0.555 48 R N -2.224 118.328 120.500 0.087 0.000 3.086 48 R HA 0.253 4.594 4.340 0.001 0.000 0.286 48 R C -0.129 176.322 176.300 0.252 0.000 0.958 48 R CA -0.338 55.902 56.100 0.234 0.000 0.822 48 R CB -0.455 30.102 30.300 0.429 0.000 1.382 48 R HN 0.090 nan 8.270 nan 0.000 0.519 49 G N 1.256 110.121 108.800 0.107 0.000 3.197 49 G HA2 0.182 4.142 3.960 0.001 0.000 0.257 49 G HA3 0.182 4.142 3.960 0.001 0.000 0.257 49 G C 0.053 174.890 174.900 -0.105 0.000 0.835 49 G CA -0.174 44.923 45.100 -0.005 0.000 2.001 49 G HN 0.299 nan 8.290 nan 0.000 0.625 50 F N 0.341 120.114 119.950 -0.296 0.000 2.367 50 F HA 0.124 4.652 4.527 0.001 0.000 0.298 50 F C 2.298 177.739 175.800 -0.599 0.000 1.094 50 F CA -0.104 57.592 58.000 -0.508 0.000 1.409 50 F CB -0.115 38.435 39.000 -0.751 0.000 1.064 50 F HN 0.407 nan 8.300 nan 0.000 0.528 51 I N 0.217 120.646 120.570 -0.236 0.000 2.264 51 I HA -0.330 3.840 4.170 0.001 0.000 0.248 51 I C 2.596 178.710 176.117 -0.004 0.000 1.111 51 I CA 1.953 63.256 61.300 0.005 0.000 1.382 51 I CB -0.325 37.746 38.000 0.118 0.000 1.060 51 I HN 0.303 nan 8.210 nan 0.000 0.418 52 T N -1.788 112.740 114.554 -0.042 0.000 2.821 52 T HA -0.189 4.161 4.350 0.001 0.000 0.267 52 T C 1.840 176.511 174.700 -0.048 0.000 1.046 52 T CA 1.229 63.306 62.100 -0.038 0.000 1.139 52 T CB -0.409 68.428 68.868 -0.051 0.000 0.871 52 T HN 0.365 nan 8.240 nan 0.000 0.454 53 K N 1.258 121.607 120.400 -0.085 0.000 2.288 53 K HA 0.289 4.610 4.320 0.001 0.000 0.201 53 K C 2.640 179.245 176.600 0.008 0.000 1.048 53 K CA 0.819 57.067 56.287 -0.065 0.000 0.956 53 K CB -0.284 32.135 32.500 -0.134 0.000 0.746 53 K HN 0.474 nan 8.250 nan 0.000 0.461 54 A N 1.623 124.461 122.820 0.030 0.000 2.067 54 A HA -0.056 4.265 4.320 0.001 0.000 0.219 54 A C 0.825 178.407 177.584 -0.003 0.000 1.158 54 A CA 0.451 52.502 52.037 0.024 0.000 0.661 54 A CB -0.369 18.570 19.000 -0.102 0.000 0.801 54 A HN 0.084 nan 8.150 nan 0.000 0.452 55 I N 1.171 121.747 120.570 0.010 0.000 2.845 55 I HA -0.084 4.087 4.170 0.001 0.000 0.290 55 I C 0.950 177.105 176.117 0.062 0.000 1.202 55 I CA 0.767 62.092 61.300 0.040 0.000 1.406 55 I CB -1.529 36.487 38.000 0.027 0.000 1.383 55 I HN 0.515 nan 8.210 nan 0.000 0.549 56 N N 3.603 122.357 118.700 0.090 0.000 2.800 56 N HA -0.201 4.539 4.740 0.001 0.000 0.250 56 N C 0.785 176.349 175.510 0.090 0.000 1.078 56 N CA 1.227 54.328 53.050 0.084 0.000 0.804 56 N CB -0.809 37.711 38.487 0.055 0.000 1.135 56 N HN 0.743 nan 8.380 nan 0.000 0.565 57 S N -2.629 113.144 115.700 0.122 0.000 2.572 57 S HA 0.365 4.836 4.470 0.001 0.000 0.228 57 S C 0.563 175.262 174.600 0.165 0.000 0.963 57 S CA -0.234 58.040 58.200 0.124 0.000 0.939 57 S CB -0.232 63.048 63.200 0.133 0.000 0.804 57 S HN 0.332 nan 8.310 nan 0.000 0.480 58 c N 4.130 122.832 118.600 0.169 0.000 2.388 58 c HA 0.413 4.983 4.570 0.001 0.000 0.362 58 c C 2.097 176.259 174.090 0.120 0.000 1.266 58 c CA -0.665 55.772 56.329 0.180 0.000 2.028 58 c CB 0.068 42.669 42.510 0.152 0.000 2.440 58 c HN 0.714 nan 8.230 nan 0.000 0.547 59 H N 1.234 120.365 119.070 0.101 0.000 2.491 59 H HA -0.093 4.464 4.556 0.001 0.000 0.290 59 H C 1.482 176.840 175.328 0.051 0.000 1.050 59 H CA 1.859 57.944 56.048 0.061 0.000 1.309 59 H CB -0.460 29.361 29.762 0.099 0.000 1.392 59 H HN 0.722 nan 8.280 nan 0.000 0.554 60 T N -2.420 111.853 114.554 -0.467 0.000 3.129 60 T HA 0.123 4.474 4.350 0.001 0.000 0.251 60 T C 1.902 176.582 174.700 -0.033 0.000 1.117 60 T CA 0.394 62.358 62.100 -0.227 0.000 1.034 60 T CB -0.181 68.559 68.868 -0.212 0.000 0.968 60 T HN 0.186 nan 8.240 nan 0.000 0.526 61 S N 2.502 118.200 115.700 -0.003 0.000 2.400 61 S HA -0.186 4.285 4.470 0.001 0.000 0.234 61 S C 2.288 176.911 174.600 0.039 0.000 1.049 61 S CA 1.853 60.075 58.200 0.036 0.000 1.039 61 S CB -0.563 62.667 63.200 0.050 0.000 0.856 61 S HN 0.909 nan 8.310 nan 0.000 0.465 62 S N 0.202 115.924 115.700 0.037 0.000 2.522 62 S HA 0.189 4.660 4.470 0.001 0.000 0.227 62 S C 0.587 175.211 174.600 0.040 0.000 0.986 62 S CA -0.003 58.219 58.200 0.037 0.000 0.929 62 S CB -0.372 62.850 63.200 0.037 0.000 0.769 62 S HN 0.336 nan 8.310 nan 0.000 0.529 63 L N 1.773 123.026 121.223 0.049 0.000 2.452 63 L HA 0.400 4.741 4.340 0.001 0.000 0.267 63 L C 0.651 177.551 176.870 0.050 0.000 1.188 63 L CA -0.577 54.297 54.840 0.058 0.000 0.821 63 L CB 0.542 42.650 42.059 0.082 0.000 1.102 63 L HN 0.266 nan 8.230 nan 0.000 0.470 64 A N 2.076 124.917 122.820 0.036 0.000 2.797 64 A HA 0.343 4.664 4.320 0.001 0.000 0.296 64 A C 0.282 177.874 177.584 0.013 0.000 1.580 64 A CA -0.347 51.699 52.037 0.015 0.000 1.277 64 A CB -0.839 18.156 19.000 -0.008 0.000 1.101 64 A HN 0.669 nan 8.150 nan 0.000 0.562 65 T N 0.574 115.157 114.554 0.048 0.000 2.824 65 T HA 0.647 4.998 4.350 0.001 0.000 0.280 65 T C -2.789 171.936 174.700 0.042 0.000 0.995 65 T CA -2.201 59.951 62.100 0.086 0.000 1.009 65 T CB 1.222 70.240 68.868 0.251 0.000 0.955 65 T HN 0.290 nan 8.240 nan 0.000 0.452 66 P HA 0.246 nan 4.420 nan 0.000 0.264 66 P C 0.138 177.507 177.300 0.114 0.000 1.193 66 P CA -0.034 63.027 63.100 -0.066 0.000 0.763 66 P CB 0.660 32.190 31.700 -0.283 0.000 0.810 67 E N 0.916 121.157 120.200 0.070 0.000 2.476 67 E HA 0.009 4.359 4.350 0.001 0.000 0.199 67 E C -0.217 176.433 176.600 0.083 0.000 1.021 67 E CA 0.154 56.609 56.400 0.091 0.000 0.907 67 E CB 0.360 30.095 29.700 0.058 0.000 0.974 67 E HN 0.610 nan 8.360 nan 0.000 0.489 68 D N -2.438 118.003 120.400 0.069 0.000 2.610 68 D HA 0.085 4.726 4.640 0.001 0.000 0.271 68 D C 0.384 176.724 176.300 0.066 0.000 1.174 68 D CA -0.775 53.264 54.000 0.064 0.000 0.949 68 D CB 0.540 41.362 40.800 0.038 0.000 1.430 68 D HN -0.178 nan 8.370 nan 0.000 0.467 69 K N -0.450 119.989 120.400 0.065 0.000 2.044 69 K HA -0.247 4.073 4.320 0.001 0.000 0.210 69 K C 1.270 177.891 176.600 0.036 0.000 1.049 69 K CA 1.818 58.145 56.287 0.065 0.000 0.927 69 K CB -0.036 32.496 32.500 0.053 0.000 0.713 69 K HN 0.412 nan 8.250 nan 0.000 0.443 70 E N 0.591 120.802 120.200 0.018 0.000 2.077 70 E HA -0.194 4.156 4.350 0.001 0.000 0.193 70 E C 2.143 178.727 176.600 -0.027 0.000 0.989 70 E CA 1.471 57.871 56.400 -0.000 0.000 0.800 70 E CB -0.028 29.671 29.700 -0.001 0.000 0.746 70 E HN 0.365 nan 8.360 nan 0.000 0.452 71 Q N -0.221 119.556 119.800 -0.038 0.000 2.084 71 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 71 Q C 2.230 178.127 176.000 -0.171 0.000 0.978 71 Q CA 1.390 57.139 55.803 -0.090 0.000 0.844 71 Q CB -0.230 28.459 28.738 -0.082 0.000 0.898 71 Q HN 0.329 nan 8.270 nan 0.000 0.426 72 A N 1.147 123.881 122.820 -0.143 0.000 1.865 72 A HA -0.290 4.031 4.320 0.001 0.000 0.217 72 A C 1.962 179.471 177.584 -0.125 0.000 1.191 72 A CA 1.761 53.661 52.037 -0.228 0.000 0.623 72 A CB -0.671 18.373 19.000 0.073 0.000 0.826 72 A HN 0.409 nan 8.150 nan 0.000 0.444 73 Q N -0.997 118.794 119.800 -0.016 0.000 2.181 73 Q HA -0.206 4.135 4.340 0.001 0.000 0.205 73 Q C 1.995 177.975 176.000 -0.033 0.000 0.980 73 Q CA 1.282 57.091 55.803 0.009 0.000 0.862 73 Q CB -0.225 28.526 28.738 0.021 0.000 0.905 73 Q HN 0.608 nan 8.270 nan 0.000 0.429 74 Q N -0.055 119.698 119.800 -0.077 0.000 2.369 74 Q HA 0.052 4.392 4.340 0.001 0.000 0.206 74 Q C 0.738 176.670 176.000 -0.113 0.000 0.963 74 Q CA 0.419 56.174 55.803 -0.080 0.000 0.894 74 Q CB 0.003 28.691 28.738 -0.083 0.000 0.965 74 Q HN 0.416 nan 8.270 nan 0.000 0.475 75 M N 2.229 121.710 119.600 -0.199 0.000 2.217 75 M HA 0.022 4.502 4.480 0.001 0.000 0.354 75 M C 0.127 176.366 176.300 -0.102 0.000 1.225 75 M CA -0.177 54.975 55.300 -0.246 0.000 1.137 75 M CB 0.536 32.776 32.600 -0.601 0.000 1.576 75 M HN 0.107 nan 8.290 nan 0.000 0.461 76 N N 2.338 121.000 118.700 -0.063 0.000 2.444 76 N HA -0.001 4.740 4.740 0.001 0.000 0.255 76 N C 0.449 175.990 175.510 0.052 0.000 1.255 76 N CA -0.346 52.703 53.050 -0.002 0.000 0.933 76 N CB 0.540 39.021 38.487 -0.011 0.000 1.143 76 N HN 0.786 nan 8.380 nan 0.000 0.453 77 Q N 0.813 120.666 119.800 0.089 0.000 2.123 77 Q HA -0.229 4.111 4.340 0.001 0.000 0.199 77 Q C 1.638 177.673 176.000 0.059 0.000 0.966 77 Q CA 1.030 56.926 55.803 0.156 0.000 0.845 77 Q CB -0.114 28.741 28.738 0.194 0.000 0.907 77 Q HN 0.777 nan 8.270 nan 0.000 0.439 78 K N 0.273 120.574 120.400 -0.164 0.000 2.026 78 K HA -0.179 4.141 4.320 0.001 0.000 0.208 78 K C 1.298 177.818 176.600 -0.133 0.000 1.048 78 K CA 1.837 57.867 56.287 -0.428 0.000 0.929 78 K CB 0.048 32.208 32.500 -0.567 0.000 0.713 78 K HN 0.250 nan 8.250 nan 0.000 0.439 79 D N 0.004 120.372 120.400 -0.053 0.000 2.178 79 D HA -0.142 4.499 4.640 0.001 0.000 0.202 79 D C 1.601 177.954 176.300 0.089 0.000 0.974 79 D CA 0.668 54.666 54.000 -0.003 0.000 0.841 79 D CB -0.183 40.599 40.800 -0.030 0.000 0.953 79 D HN 0.142 nan 8.370 nan 0.000 0.478 80 F N 1.055 120.963 119.950 -0.072 0.000 2.146 80 F HA -0.018 4.509 4.527 0.001 0.000 0.298 80 F C 2.085 177.871 175.800 -0.023 0.000 1.096 80 F CA 0.674 58.628 58.000 -0.077 0.000 1.275 80 F CB -0.654 38.297 39.000 -0.082 0.000 1.008 80 F HN -0.074 nan 8.300 nan 0.000 0.480 81 L N -0.812 120.506 121.223 0.160 0.000 2.056 81 L HA -0.217 4.123 4.340 0.001 0.000 0.207 81 L C 2.734 179.655 176.870 0.085 0.000 1.078 81 L CA 1.596 56.484 54.840 0.081 0.000 0.749 81 L CB -0.773 41.337 42.059 0.086 0.000 0.901 81 L HN 0.189 nan 8.230 nan 0.000 0.433 82 S N 0.014 115.760 115.700 0.078 0.000 2.383 82 S HA -0.186 4.284 4.470 0.001 0.000 0.227 82 S C 2.001 176.664 174.600 0.105 0.000 1.026 82 S CA 1.057 59.301 58.200 0.072 0.000 0.981 82 S CB -0.258 62.967 63.200 0.042 0.000 0.818 82 S HN 0.288 nan 8.310 nan 0.000 0.472 83 L N 1.784 123.089 121.223 0.136 0.000 1.989 83 L HA 0.033 4.373 4.340 0.001 0.000 0.211 83 L C 2.175 179.165 176.870 0.200 0.000 1.071 83 L CA 1.873 56.815 54.840 0.170 0.000 0.749 83 L CB -0.821 41.353 42.059 0.191 0.000 0.890 83 L HN 0.443 nan 8.230 nan 0.000 0.431 84 I N -1.459 119.235 120.570 0.206 0.000 2.208 84 I HA -0.315 3.856 4.170 0.001 0.000 0.245 84 I C 2.341 178.529 176.117 0.119 0.000 1.097 84 I CA 1.372 62.782 61.300 0.183 0.000 1.363 84 I CB -0.371 37.700 38.000 0.118 0.000 1.051 84 I HN 0.131 nan 8.210 nan 0.000 0.413 85 V N 0.099 120.067 119.914 0.091 0.000 2.295 85 V HA -0.282 3.839 4.120 0.001 0.000 0.246 85 V C 2.511 178.647 176.094 0.071 0.000 1.049 85 V CA 2.198 64.536 62.300 0.063 0.000 1.024 85 V CB -0.643 31.211 31.823 0.051 0.000 0.648 85 V HN 0.388 nan 8.190 nan 0.000 0.447 86 S N -0.043 115.725 115.700 0.114 0.000 2.374 86 S HA -0.175 4.295 4.470 0.001 0.000 0.227 86 S C 1.877 176.547 174.600 0.117 0.000 1.037 86 S CA 1.844 60.132 58.200 0.148 0.000 1.024 86 S CB -0.389 62.925 63.200 0.191 0.000 0.861 86 S HN 0.510 nan 8.310 nan 0.000 0.456 87 I N 1.019 121.679 120.570 0.150 0.000 2.202 87 I HA -0.172 3.998 4.170 0.001 0.000 0.242 87 I C 2.108 178.356 176.117 0.218 0.000 1.091 87 I CA 1.109 62.526 61.300 0.195 0.000 1.368 87 I CB -0.323 37.807 38.000 0.215 0.000 1.058 87 I HN 0.226 nan 8.210 nan 0.000 0.410 88 L N 0.080 121.381 121.223 0.131 0.000 2.093 88 L HA -0.177 4.164 4.340 0.001 0.000 0.208 88 L C 2.745 179.623 176.870 0.015 0.000 1.085 88 L CA 1.304 56.205 54.840 0.101 0.000 0.755 88 L CB -0.477 41.605 42.059 0.037 0.000 0.904 88 L HN 0.149 nan 8.230 nan 0.000 0.435 89 R N -0.354 120.065 120.500 -0.135 0.000 2.092 89 R HA -0.134 4.207 4.340 0.001 0.000 0.231 89 R C 2.552 178.435 176.300 -0.695 0.000 1.119 89 R CA 1.568 57.413 56.100 -0.425 0.000 0.970 89 R CB -0.375 29.575 30.300 -0.583 0.000 0.864 89 R HN 0.454 nan 8.270 nan 0.000 0.440 90 S N -0.693 114.719 115.700 -0.479 0.000 2.447 90 S HA -0.141 4.330 4.470 0.001 0.000 0.233 90 S C 1.396 175.913 174.600 -0.140 0.000 1.006 90 S CA 0.463 58.525 58.200 -0.231 0.000 0.957 90 S CB -0.265 63.039 63.200 0.173 0.000 0.773 90 S HN 0.446 nan 8.310 nan 0.000 0.507 91 W N 1.992 123.267 121.300 -0.042 0.000 3.003 91 W HA 0.362 5.023 4.660 0.001 0.000 0.257 91 W C 1.936 178.376 176.519 -0.132 0.000 1.308 91 W CA -0.395 56.915 57.345 -0.059 0.000 1.529 91 W CB -0.172 29.267 29.460 -0.034 0.000 1.115 91 W HN 0.259 nan 8.180 nan 0.000 0.659 92 N N 0.841 119.554 118.700 0.022 0.000 2.069 92 N HA -0.223 4.518 4.740 0.001 0.000 0.191 92 N C 1.553 177.052 175.510 -0.018 0.000 1.031 92 N CA 1.852 54.901 53.050 -0.002 0.000 0.852 92 N CB -0.633 37.826 38.487 -0.045 0.000 1.018 92 N HN 0.229 nan 8.380 nan 0.000 0.423 93 E N 1.378 121.546 120.200 -0.053 0.000 2.007 93 E HA -0.080 4.270 4.350 0.001 0.000 0.194 93 E C -0.916 175.587 176.600 -0.162 0.000 0.999 93 E CA 1.495 57.890 56.400 -0.009 0.000 0.811 93 E CB -0.920 28.855 29.700 0.125 0.000 0.762 93 E HN 0.257 nan 8.360 nan 0.000 0.450 94 P HA -0.146 nan 4.420 nan 0.000 0.218 94 P C 1.435 178.516 177.300 -0.365 0.000 1.149 94 P CA 1.233 63.671 63.100 -1.102 0.000 0.817 94 P CB -0.037 30.593 31.700 -1.783 0.000 0.785 95 L N -1.962 119.210 121.223 -0.086 0.000 2.093 95 L HA -0.166 4.174 4.340 0.001 0.000 0.208 95 L C 2.905 179.755 176.870 -0.033 0.000 1.085 95 L CA 1.390 56.232 54.840 0.005 0.000 0.755 95 L CB -1.158 40.938 42.059 0.062 0.000 0.904 95 L HN -0.073 nan 8.230 nan 0.000 0.435 96 Y N 0.407 120.613 120.300 -0.156 0.000 2.097 96 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 96 Y C 2.839 178.608 175.900 -0.219 0.000 1.152 96 Y CA 1.850 59.824 58.100 -0.210 0.000 1.136 96 Y CB -0.371 37.904 38.460 -0.307 0.000 0.975 96 Y HN 0.192 nan 8.280 nan 0.000 0.498 97 H N -0.583 118.419 119.070 -0.114 0.000 2.423 97 H HA -0.124 4.432 4.556 0.001 0.000 0.297 97 H C 2.219 177.483 175.328 -0.107 0.000 1.075 97 H CA 1.532 57.504 56.048 -0.126 0.000 1.342 97 H CB -0.440 29.369 29.762 0.078 0.000 1.395 97 H HN 0.435 nan 8.280 nan 0.000 0.530 98 L N 0.574 121.796 121.223 -0.002 0.000 2.017 98 L HA -0.113 4.228 4.340 0.001 0.000 0.208 98 L C 2.356 179.242 176.870 0.025 0.000 1.073 98 L CA 1.180 56.058 54.840 0.063 0.000 0.745 98 L CB -0.768 41.316 42.059 0.042 0.000 0.894 98 L HN -0.062 nan 8.230 nan 0.000 0.432 99 V N -0.561 119.310 119.914 -0.073 0.000 2.295 99 V HA -0.286 3.835 4.120 0.001 0.000 0.246 99 V C 2.493 178.511 176.094 -0.127 0.000 1.049 99 V CA 2.212 64.455 62.300 -0.094 0.000 1.024 99 V CB -1.079 30.673 31.823 -0.118 0.000 0.648 99 V HN 0.556 nan 8.190 nan 0.000 0.447 100 T N -0.492 113.908 114.554 -0.258 0.000 2.652 100 T HA -0.192 4.159 4.350 0.001 0.000 0.267 100 T C 1.919 176.581 174.700 -0.063 0.000 1.039 100 T CA 1.587 63.543 62.100 -0.240 0.000 1.153 100 T CB -0.257 68.337 68.868 -0.455 0.000 0.863 100 T HN 0.443 nan 8.240 nan 0.000 0.428 101 E N 0.631 120.840 120.200 0.014 0.000 2.031 101 E HA -0.067 4.283 4.350 0.001 0.000 0.193 101 E C 2.523 179.165 176.600 0.069 0.000 0.994 101 E CA 0.783 57.242 56.400 0.098 0.000 0.800 101 E CB -0.701 29.132 29.700 0.222 0.000 0.752 101 E HN 0.301 nan 8.360 nan 0.000 0.447 102 V N 1.175 121.121 119.914 0.053 0.000 2.427 102 V HA -0.204 3.917 4.120 0.001 0.000 0.248 102 V C 2.555 178.644 176.094 -0.008 0.000 1.051 102 V CA 1.696 63.995 62.300 -0.002 0.000 1.048 102 V CB -0.462 31.350 31.823 -0.017 0.000 0.666 102 V HN 0.163 nan 8.190 nan 0.000 0.456 103 R N 0.287 120.780 120.500 -0.012 0.000 2.115 103 R HA -0.084 4.257 4.340 0.001 0.000 0.230 103 R C 2.066 178.363 176.300 -0.004 0.000 1.111 103 R CA 1.307 57.399 56.100 -0.014 0.000 0.976 103 R CB -0.432 29.851 30.300 -0.028 0.000 0.870 103 R HN 0.549 nan 8.270 nan 0.000 0.445 104 G N -0.138 108.664 108.800 0.003 0.000 2.920 104 G HA2 0.043 4.004 3.960 0.001 0.000 0.208 104 G HA3 0.043 4.004 3.960 0.001 0.000 0.208 104 G C 0.215 175.126 174.900 0.017 0.000 1.159 104 G CA -0.343 44.764 45.100 0.013 0.000 0.784 104 G HN 0.142 nan 8.290 nan 0.000 0.535 105 M N 1.099 120.706 119.600 0.012 0.000 2.250 105 M HA 0.140 4.621 4.480 0.001 0.000 0.344 105 M C 1.902 178.209 176.300 0.011 0.000 1.150 105 M CA -0.484 54.822 55.300 0.011 0.000 1.147 105 M CB 1.607 34.206 32.600 -0.002 0.000 1.498 105 M HN 0.144 nan 8.290 nan 0.000 0.461 106 Q N 1.525 121.333 119.800 0.014 0.000 2.123 106 Q HA -0.097 4.243 4.340 0.001 0.000 0.199 106 Q C -0.107 175.900 176.000 0.013 0.000 0.966 106 Q CA 1.430 57.241 55.803 0.013 0.000 0.845 106 Q CB -0.111 28.635 28.738 0.013 0.000 0.907 106 Q HN 0.610 nan 8.270 nan 0.000 0.439 107 E N 1.471 121.681 120.200 0.016 0.000 2.598 107 E HA 0.431 4.781 4.350 0.001 0.000 0.233 107 E C -0.600 176.016 176.600 0.027 0.000 1.173 107 E CA -0.204 56.208 56.400 0.020 0.000 1.473 107 E CB 0.374 30.087 29.700 0.023 0.000 1.398 107 E HN 0.372 nan 8.360 nan 0.000 0.431 108 A N 3.379 126.209 122.820 0.017 0.000 2.561 108 A HA 0.131 4.451 4.320 0.001 0.000 0.251 108 A C -1.695 175.909 177.584 0.032 0.000 1.062 108 A CA -0.791 51.254 52.037 0.015 0.000 0.761 108 A CB -0.436 18.565 19.000 0.003 0.000 0.986 108 A HN 0.048 nan 8.150 nan 0.000 0.510 109 P HA 0.004 nan 4.420 nan 0.000 0.260 109 P C 0.362 177.690 177.300 0.045 0.000 1.207 109 P CA 0.257 63.407 63.100 0.082 0.000 0.780 109 P CB 0.946 32.754 31.700 0.179 0.000 0.789 110 E N 5.030 125.245 120.200 0.026 0.000 2.072 110 E HA -0.164 4.187 4.350 0.001 0.000 0.191 110 E C 1.920 178.528 176.600 0.013 0.000 0.985 110 E CA 1.777 58.185 56.400 0.014 0.000 0.801 110 E CB -0.845 28.859 29.700 0.006 0.000 0.750 110 E HN 0.421 nan 8.360 nan 0.000 0.452 111 A N 0.615 123.442 122.820 0.013 0.000 1.933 111 A HA -0.114 4.207 4.320 0.001 0.000 0.218 111 A C 2.393 179.986 177.584 0.016 0.000 1.175 111 A CA 1.566 53.608 52.037 0.009 0.000 0.628 111 A CB -0.704 18.298 19.000 0.002 0.000 0.814 111 A HN 0.381 nan 8.150 nan 0.000 0.444 112 I N -0.996 119.597 120.570 0.038 0.000 2.163 112 I HA -0.201 3.970 4.170 0.001 0.000 0.240 112 I C 2.395 178.523 176.117 0.017 0.000 1.081 112 I CA 1.112 62.439 61.300 0.045 0.000 1.353 112 I CB -0.273 37.787 38.000 0.100 0.000 1.054 112 I HN 0.394 nan 8.210 nan 0.000 0.407 113 L N 0.996 122.227 121.223 0.014 0.000 2.043 113 L HA -0.254 4.086 4.340 0.001 0.000 0.212 113 L C 2.715 179.583 176.870 -0.004 0.000 1.075 113 L CA 2.438 57.279 54.840 0.001 0.000 0.752 113 L CB -0.857 41.202 42.059 0.000 0.000 0.891 113 L HN 0.396 nan 8.230 nan 0.000 0.432 114 S N -1.453 114.246 115.700 -0.002 0.000 2.383 114 S HA -0.170 4.301 4.470 0.001 0.000 0.227 114 S C 1.947 176.539 174.600 -0.013 0.000 1.026 114 S CA 0.959 59.157 58.200 -0.004 0.000 0.981 114 S CB -0.544 62.657 63.200 0.001 0.000 0.818 114 S HN 0.544 nan 8.310 nan 0.000 0.472 115 K N 1.706 122.092 120.400 -0.023 0.000 2.057 115 K HA 0.129 4.449 4.320 0.001 0.000 0.206 115 K C 2.627 179.195 176.600 -0.052 0.000 1.050 115 K CA 1.068 57.325 56.287 -0.051 0.000 0.935 115 K CB -0.582 31.879 32.500 -0.064 0.000 0.715 115 K HN 0.466 nan 8.250 nan 0.000 0.439 116 A N 1.379 124.177 122.820 -0.036 0.000 1.908 116 A HA -0.146 4.174 4.320 0.001 0.000 0.218 116 A C 2.428 179.994 177.584 -0.030 0.000 1.181 116 A CA 1.543 53.559 52.037 -0.036 0.000 0.627 116 A CB -0.800 18.189 19.000 -0.019 0.000 0.818 116 A HN 0.069 nan 8.150 nan 0.000 0.445 117 V N -0.186 119.716 119.914 -0.021 0.000 2.287 117 V HA -0.291 3.830 4.120 0.001 0.000 0.248 117 V C 2.538 178.630 176.094 -0.003 0.000 1.053 117 V CA 2.466 64.758 62.300 -0.012 0.000 1.027 117 V CB -0.670 31.149 31.823 -0.007 0.000 0.646 117 V HN 0.770 nan 8.190 nan 0.000 0.447 118 E N -0.257 119.941 120.200 -0.002 0.000 2.110 118 E HA -0.203 4.148 4.350 0.001 0.000 0.193 118 E C 2.131 178.734 176.600 0.005 0.000 0.988 118 E CA 1.435 57.846 56.400 0.019 0.000 0.804 118 E CB -0.140 29.577 29.700 0.027 0.000 0.745 118 E HN 0.627 nan 8.360 nan 0.000 0.458 119 I N 0.836 121.382 120.570 -0.040 0.000 2.315 119 I HA -0.229 3.942 4.170 0.001 0.000 0.248 119 I C 2.591 178.688 176.117 -0.033 0.000 1.117 119 I CA 1.175 62.439 61.300 -0.060 0.000 1.404 119 I CB -0.297 37.636 38.000 -0.112 0.000 1.071 119 I HN 0.228 nan 8.210 nan 0.000 0.419 120 E N 1.435 121.623 120.200 -0.020 0.000 2.058 120 E HA -0.273 4.077 4.350 0.001 0.000 0.194 120 E C 1.969 178.576 176.600 0.011 0.000 0.997 120 E CA 1.623 58.023 56.400 -0.000 0.000 0.801 120 E CB 0.036 29.739 29.700 0.005 0.000 0.746 120 E HN 0.524 nan 8.360 nan 0.000 0.450 121 E N -0.141 120.068 120.200 0.014 0.000 2.072 121 E HA -0.173 4.178 4.350 0.001 0.000 0.191 121 E C 2.356 178.969 176.600 0.021 0.000 0.985 121 E CA 0.869 57.281 56.400 0.020 0.000 0.801 121 E CB 0.030 29.744 29.700 0.023 0.000 0.750 121 E HN 0.262 nan 8.360 nan 0.000 0.452 122 Q N 0.109 119.929 119.800 0.033 0.000 2.119 122 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 122 Q C 2.300 178.313 176.000 0.020 0.000 0.972 122 Q CA 1.276 57.107 55.803 0.046 0.000 0.847 122 Q CB -0.391 28.413 28.738 0.111 0.000 0.903 122 Q HN 0.276 nan 8.270 nan 0.000 0.433 123 T N 1.844 116.400 114.554 0.004 0.000 2.720 123 T HA -0.153 4.198 4.350 0.001 0.000 0.268 123 T C 1.766 176.464 174.700 -0.003 0.000 1.037 123 T CA 1.453 63.548 62.100 -0.007 0.000 1.144 123 T CB -0.048 68.812 68.868 -0.013 0.000 0.864 123 T HN 0.324 nan 8.240 nan 0.000 0.444 124 K N 0.934 121.335 120.400 0.002 0.000 2.032 124 K HA -0.085 4.236 4.320 0.001 0.000 0.209 124 K C 2.587 179.182 176.600 -0.007 0.000 1.048 124 K CA 1.185 57.471 56.287 -0.002 0.000 0.927 124 K CB -0.223 32.278 32.500 0.001 0.000 0.712 124 K HN 0.255 nan 8.250 nan 0.000 0.441 125 R N 0.665 121.163 120.500 -0.005 0.000 2.096 125 R HA -0.109 4.232 4.340 0.001 0.000 0.235 125 R C 2.397 178.685 176.300 -0.019 0.000 1.127 125 R CA 0.915 57.008 56.100 -0.012 0.000 0.968 125 R CB -0.383 29.912 30.300 -0.008 0.000 0.861 125 R HN 0.100 nan 8.270 nan 0.000 0.440 126 L N 0.904 122.117 121.223 -0.015 0.000 2.017 126 L HA -0.151 4.190 4.340 0.001 0.000 0.208 126 L C 2.014 178.865 176.870 -0.033 0.000 1.073 126 L CA 1.543 56.368 54.840 -0.025 0.000 0.745 126 L CB -0.653 41.396 42.059 -0.017 0.000 0.894 126 L HN 0.130 nan 8.230 nan 0.000 0.432 127 L N -0.208 121.001 121.223 -0.024 0.000 2.079 127 L HA -0.228 4.113 4.340 0.001 0.000 0.210 127 L C 2.373 179.225 176.870 -0.030 0.000 1.081 127 L CA 1.822 56.647 54.840 -0.024 0.000 0.752 127 L CB -0.696 41.352 42.059 -0.019 0.000 0.896 127 L HN 0.425 nan 8.230 nan 0.000 0.433 128 E N -0.944 119.239 120.200 -0.029 0.000 2.085 128 E HA -0.271 4.080 4.350 0.001 0.000 0.194 128 E C 2.305 178.876 176.600 -0.048 0.000 0.994 128 E CA 1.237 57.618 56.400 -0.032 0.000 0.801 128 E CB -0.106 29.578 29.700 -0.027 0.000 0.743 128 E HN 0.308 nan 8.360 nan 0.000 0.453 129 R N 0.033 120.496 120.500 -0.061 0.000 2.091 129 R HA -0.097 4.243 4.340 0.001 0.000 0.238 129 R C 2.183 178.408 176.300 -0.125 0.000 1.136 129 R CA 1.361 57.405 56.100 -0.093 0.000 0.959 129 R CB -0.105 30.136 30.300 -0.099 0.000 0.856 129 R HN 0.150 nan 8.270 nan 0.000 0.437 130 M N 0.114 119.651 119.600 -0.105 0.000 2.132 130 M HA -0.109 4.372 4.480 0.001 0.000 0.263 130 M C 1.823 178.076 176.300 -0.078 0.000 1.065 130 M CA 1.614 56.848 55.300 -0.110 0.000 1.122 130 M CB -0.785 31.777 32.600 -0.064 0.000 1.365 130 M HN 0.172 nan 8.290 nan 0.000 0.411 131 E N 0.138 120.307 120.200 -0.050 0.000 2.106 131 E HA -0.129 4.222 4.350 0.001 0.000 0.192 131 E C 2.166 178.743 176.600 -0.037 0.000 0.984 131 E CA 0.871 57.253 56.400 -0.029 0.000 0.806 131 E CB -0.132 29.559 29.700 -0.016 0.000 0.750 131 E HN 0.419 nan 8.360 nan 0.000 0.458 132 L N 0.532 121.721 121.223 -0.057 0.000 2.046 132 L HA -0.201 4.140 4.340 0.001 0.000 0.208 132 L C 2.388 179.210 176.870 -0.080 0.000 1.077 132 L CA 0.975 55.779 54.840 -0.061 0.000 0.747 132 L CB -0.335 41.683 42.059 -0.069 0.000 0.896 132 L HN 0.181 nan 8.230 nan 0.000 0.432 133 I N -0.984 119.506 120.570 -0.133 0.000 2.179 133 I HA -0.254 3.916 4.170 0.001 0.000 0.242 133 I C 2.430 178.506 176.117 -0.069 0.000 1.088 133 I CA 1.011 62.205 61.300 -0.176 0.000 1.357 133 I CB -0.217 37.555 38.000 -0.381 0.000 1.051 133 I HN -0.000 nan 8.210 nan 0.000 0.409 134 V N 0.824 120.721 119.914 -0.028 0.000 2.407 134 V HA -0.262 3.859 4.120 0.001 0.000 0.248 134 V C 2.568 178.694 176.094 0.054 0.000 1.055 134 V CA 2.249 64.582 62.300 0.054 0.000 1.049 134 V CB -0.707 31.149 31.823 0.055 0.000 0.662 134 V HN 0.611 nan 8.190 nan 0.000 0.455 135 S N -0.358 115.351 115.700 0.015 0.000 2.436 135 S HA -0.205 4.266 4.470 0.001 0.000 0.228 135 S C 1.883 176.481 174.600 -0.003 0.000 1.014 135 S CA 1.204 59.413 58.200 0.015 0.000 0.950 135 S CB -0.222 62.981 63.200 0.005 0.000 0.784 135 S HN 0.558 nan 8.310 nan 0.000 0.504 136 Q N 1.566 121.353 119.800 -0.021 0.000 2.046 136 Q HA 0.030 4.371 4.340 0.001 0.000 0.200 136 Q C 1.926 177.890 176.000 -0.060 0.000 0.975 136 Q CA 2.070 57.852 55.803 -0.034 0.000 0.836 136 Q CB -0.532 28.184 28.738 -0.037 0.000 0.896 136 Q HN 0.435 nan 8.270 nan 0.000 0.428 137 V N -0.264 119.604 119.914 -0.076 0.000 2.725 137 V HA -0.003 4.118 4.120 0.001 0.000 0.247 137 V C 0.427 176.212 176.094 -0.514 0.000 1.058 137 V CA 1.019 63.177 62.300 -0.237 0.000 1.080 137 V CB -0.216 31.513 31.823 -0.156 0.000 0.713 137 V HN 0.397 nan 8.190 nan 0.000 0.465 138 H N -0.387 118.695 119.070 0.020 0.000 2.380 138 H HA 0.258 4.814 4.556 0.001 0.000 0.231 138 H C -2.034 173.303 175.328 0.014 0.000 1.415 138 H CA -1.493 54.567 56.048 0.020 0.000 1.433 138 H CB 1.080 30.859 29.762 0.028 0.000 1.544 138 H HN 0.280 nan 8.280 nan 0.000 0.503 139 P HA -0.118 nan 4.420 nan 0.000 0.221 139 P C 1.345 178.677 177.300 0.053 0.000 1.145 139 P CA 1.022 64.149 63.100 0.045 0.000 0.795 139 P CB 0.693 32.404 31.700 0.018 0.000 0.775 140 E N -0.770 119.471 120.200 0.069 0.000 2.216 140 E HA -0.036 4.315 4.350 0.001 0.000 0.192 140 E C 0.359 176.989 176.600 0.051 0.000 0.988 140 E CA 0.379 56.812 56.400 0.055 0.000 0.834 140 E CB -1.284 28.448 29.700 0.054 0.000 0.772 140 E HN 0.261 nan 8.360 nan 0.000 0.479 141 T N 0.034 114.628 114.554 0.066 0.000 2.723 141 T HA -0.060 4.290 4.350 0.001 0.000 0.260 141 T C 0.361 175.081 174.700 0.032 0.000 1.019 141 T CA 0.341 62.467 62.100 0.043 0.000 1.155 141 T CB -0.097 68.797 68.868 0.043 0.000 1.024 141 T HN 0.228 nan 8.240 nan 0.000 0.491 142 K N 2.892 123.306 120.400 0.023 0.000 2.437 142 K HA 0.137 4.458 4.320 0.001 0.000 0.277 142 K C 0.476 177.091 176.600 0.025 0.000 1.073 142 K CA 0.180 56.479 56.287 0.021 0.000 1.105 142 K CB -0.717 31.792 32.500 0.015 0.000 0.881 142 K HN 0.916 nan 8.250 nan 0.000 0.475 143 E N 1.601 121.816 120.200 0.026 0.000 2.217 143 E HA 0.304 4.654 4.350 0.001 0.000 0.279 143 E C -0.203 176.415 176.600 0.029 0.000 1.068 143 E CA -0.160 56.258 56.400 0.030 0.000 0.882 143 E CB -0.077 29.640 29.700 0.028 0.000 1.039 143 E HN 0.790 nan 8.360 nan 0.000 0.418 144 N N 1.235 119.956 118.700 0.036 0.000 2.839 144 N HA 0.070 4.811 4.740 0.001 0.000 0.258 144 N C -1.477 174.061 175.510 0.046 0.000 1.150 144 N CA -0.730 52.338 53.050 0.031 0.000 0.957 144 N CB 1.076 39.574 38.487 0.018 0.000 1.560 144 N HN 0.286 nan 8.380 nan 0.000 0.588 145 E N 1.969 122.200 120.200 0.052 0.000 2.289 145 E HA 0.362 4.712 4.350 0.001 0.000 0.278 145 E C -0.800 175.804 176.600 0.006 0.000 1.032 145 E CA -0.481 55.972 56.400 0.087 0.000 0.854 145 E CB 1.719 31.498 29.700 0.131 0.000 1.046 145 E HN 0.605 nan 8.360 nan 0.000 0.409 146 I N 4.333 124.924 120.570 0.035 0.000 2.603 146 I HA 0.170 4.340 4.170 0.001 0.000 0.276 146 I C -1.684 174.465 176.117 0.053 0.000 1.133 146 I CA -0.502 60.775 61.300 -0.038 0.000 1.070 146 I CB 0.311 38.304 38.000 -0.012 0.000 1.215 146 I HN 0.440 nan 8.210 nan 0.000 0.487 147 Y N 6.198 126.527 120.300 0.047 0.000 2.562 147 Y HA 0.964 5.514 4.550 0.001 0.000 0.343 147 Y C -2.847 173.095 175.900 0.070 0.000 1.025 147 Y CA -3.118 55.021 58.100 0.064 0.000 1.082 147 Y CB 0.039 38.544 38.460 0.076 0.000 1.264 147 Y HN 0.231 nan 8.280 nan 0.000 0.478 148 P HA 0.262 nan 4.420 nan 0.000 0.278 148 P C -0.915 176.583 177.300 0.330 0.000 1.238 148 P CA -0.386 62.853 63.100 0.232 0.000 0.794 148 P CB 1.999 33.823 31.700 0.206 0.000 0.955 149 V N 2.832 122.851 119.914 0.174 0.000 2.465 149 V HA 0.180 4.300 4.120 0.001 0.000 0.279 149 V C -0.077 176.086 176.094 0.115 0.000 1.045 149 V CA -0.408 61.976 62.300 0.141 0.000 0.938 149 V CB 0.976 32.818 31.823 0.032 0.000 0.986 149 V HN 0.659 nan 8.190 nan 0.000 0.467 150 W N 4.767 125.923 121.300 -0.240 0.000 2.417 150 W HA 0.570 5.230 4.660 0.001 0.000 0.317 150 W C 0.315 176.708 176.519 -0.211 0.000 1.121 150 W CA -0.410 56.684 57.345 -0.419 0.000 1.208 150 W CB 1.607 30.569 29.460 -0.830 0.000 1.253 150 W HN 0.546 nan 8.180 nan 0.000 0.533 151 S N 3.481 118.695 115.700 -0.811 0.000 2.407 151 S HA 0.333 4.804 4.470 0.001 0.000 0.166 151 S C 0.064 174.008 174.600 -1.093 0.000 1.445 151 S CA -0.368 57.370 58.200 -0.770 0.000 1.260 151 S CB 0.512 63.501 63.200 -0.351 0.000 1.401 151 S HN 0.800 nan 8.310 nan 0.000 0.379 152 G N 0.604 108.140 108.800 -2.107 0.000 3.453 152 G HA2 0.270 4.230 3.960 0.001 0.000 0.263 152 G HA3 0.270 4.230 3.960 0.001 0.000 0.263 152 G C 0.774 175.211 174.900 -0.773 0.000 1.060 152 G CA -0.244 44.073 45.100 -1.306 0.000 0.793 152 G HN 0.493 nan 8.290 nan 0.000 0.532 153 L N 1.377 122.172 121.223 -0.713 0.000 2.131 153 L HA 0.144 4.484 4.340 0.001 0.000 0.210 153 L C -0.175 176.597 176.870 -0.163 0.000 1.092 153 L CA 1.769 56.471 54.840 -0.230 0.000 0.759 153 L CB -0.484 41.419 42.059 -0.260 0.000 0.903 153 L HN 0.007 nan 8.230 nan 0.000 0.435 154 P HA -0.093 nan 4.420 nan 0.000 0.216 154 P C 1.805 179.056 177.300 -0.082 0.000 1.153 154 P CA 1.581 64.615 63.100 -0.110 0.000 0.848 154 P CB 0.004 31.636 31.700 -0.115 0.000 0.787 155 S N -0.591 115.041 115.700 -0.112 0.000 2.399 155 S HA -0.066 4.404 4.470 0.001 0.000 0.231 155 S C 1.770 176.341 174.600 -0.048 0.000 1.022 155 S CA 0.937 59.098 58.200 -0.066 0.000 0.983 155 S CB -1.034 62.124 63.200 -0.071 0.000 0.803 155 S HN 0.134 nan 8.310 nan 0.000 0.480 156 L N 0.930 122.093 121.223 -0.100 0.000 2.275 156 L HA -0.071 4.270 4.340 0.001 0.000 0.215 156 L C 2.270 179.172 176.870 0.052 0.000 1.119 156 L CA 1.025 55.769 54.840 -0.160 0.000 0.790 156 L CB -0.403 41.504 42.059 -0.253 0.000 0.919 156 L HN 0.386 nan 8.230 nan 0.000 0.443 157 Q N -0.149 119.671 119.800 0.034 0.000 2.384 157 Q HA 0.111 4.452 4.340 0.001 0.000 0.207 157 Q C 0.782 176.818 176.000 0.060 0.000 0.904 157 Q CA -0.190 55.651 55.803 0.063 0.000 0.933 157 Q CB 0.265 29.023 28.738 0.033 0.000 1.077 157 Q HN 0.519 nan 8.270 nan 0.000 0.522 158 M N -1.278 118.351 119.600 0.048 0.000 2.252 158 M HA 0.218 4.699 4.480 0.001 0.000 0.329 158 M C 0.878 177.216 176.300 0.064 0.000 1.101 158 M CA 0.367 55.693 55.300 0.044 0.000 1.117 158 M CB 0.564 33.182 32.600 0.030 0.000 1.563 158 M HN -0.096 nan 8.290 nan 0.000 0.445 159 A N 1.252 124.102 122.820 0.050 0.000 1.968 159 A HA -0.067 4.253 4.320 0.001 0.000 0.217 159 A C 0.746 178.366 177.584 0.060 0.000 1.169 159 A CA 1.076 53.145 52.037 0.053 0.000 0.638 159 A CB -0.527 18.497 19.000 0.039 0.000 0.812 159 A HN 0.954 nan 8.150 nan 0.000 0.446 160 D N 0.454 120.887 120.400 0.055 0.000 2.383 160 D HA 0.003 4.644 4.640 0.001 0.000 0.275 160 D C 1.062 177.416 176.300 0.089 0.000 1.344 160 D CA 0.286 54.322 54.000 0.060 0.000 0.984 160 D CB 0.205 41.033 40.800 0.046 0.000 1.104 160 D HN 0.480 nan 8.370 nan 0.000 0.524 161 E N 2.874 123.132 120.200 0.096 0.000 2.130 161 E HA -0.309 4.042 4.350 0.001 0.000 0.196 161 E C 1.371 178.079 176.600 0.179 0.000 0.998 161 E CA 1.287 57.763 56.400 0.127 0.000 0.806 161 E CB 0.217 29.982 29.700 0.108 0.000 0.738 161 E HN 0.761 nan 8.360 nan 0.000 0.459 162 E N -0.342 119.955 120.200 0.162 0.000 2.076 162 E HA -0.099 4.252 4.350 0.001 0.000 0.190 162 E C 1.981 178.689 176.600 0.180 0.000 0.979 162 E CA 1.410 57.936 56.400 0.211 0.000 0.807 162 E CB -0.021 29.755 29.700 0.127 0.000 0.761 162 E HN 0.034 nan 8.360 nan 0.000 0.454 163 S N 0.483 116.246 115.700 0.105 0.000 2.382 163 S HA -0.157 4.313 4.470 0.001 0.000 0.228 163 S C 1.887 176.577 174.600 0.150 0.000 1.027 163 S CA 1.250 59.500 58.200 0.083 0.000 0.991 163 S CB -0.316 62.912 63.200 0.046 0.000 0.823 163 S HN 0.280 nan 8.310 nan 0.000 0.469 164 R N 1.038 121.650 120.500 0.186 0.000 2.070 164 R HA 0.024 4.365 4.340 0.001 0.000 0.233 164 R C 2.164 178.708 176.300 0.405 0.000 1.137 164 R CA 1.201 57.452 56.100 0.252 0.000 0.945 164 R CB -0.403 30.042 30.300 0.241 0.000 0.845 164 R HN 0.330 nan 8.270 nan 0.000 0.430 165 L N 0.227 121.707 121.223 0.429 0.000 2.131 165 L HA -0.144 4.197 4.340 0.001 0.000 0.210 165 L C 2.640 179.945 176.870 0.725 0.000 1.092 165 L CA 1.369 56.550 54.840 0.568 0.000 0.759 165 L CB -0.374 41.944 42.059 0.432 0.000 0.903 165 L HN 0.332 nan 8.230 nan 0.000 0.435 166 S N -0.272 115.805 115.700 0.629 0.000 2.387 166 S HA -0.097 4.373 4.470 0.001 0.000 0.226 166 S C 2.136 176.972 174.600 0.395 0.000 1.026 166 S CA 0.991 59.516 58.200 0.543 0.000 0.972 166 S CB 0.020 63.297 63.200 0.128 0.000 0.814 166 S HN 0.407 nan 8.310 nan 0.000 0.477 167 A N 0.109 123.087 122.820 0.263 0.000 1.902 167 A HA 0.020 4.341 4.320 0.001 0.000 0.217 167 A C 1.907 179.556 177.584 0.108 0.000 1.181 167 A CA 1.435 53.554 52.037 0.136 0.000 0.623 167 A CB -1.112 17.896 19.000 0.012 0.000 0.818 167 A HN 0.677 nan 8.150 nan 0.000 0.443 168 Y N -2.100 118.291 120.300 0.153 0.000 2.145 168 Y HA -0.257 4.294 4.550 0.001 0.000 0.286 168 Y C 2.335 178.128 175.900 -0.179 0.000 1.145 168 Y CA 2.013 60.074 58.100 -0.065 0.000 1.148 168 Y CB -0.698 37.618 38.460 -0.240 0.000 0.981 168 Y HN 0.477 nan 8.280 nan 0.000 0.507 169 Y N 1.367 121.728 120.300 0.102 0.000 2.069 169 Y HA -0.372 4.179 4.550 0.002 0.000 0.278 169 Y C 2.139 178.240 175.900 0.335 0.000 1.175 169 Y CA 2.111 60.382 58.100 0.284 0.000 1.134 169 Y CB -0.514 38.293 38.460 0.577 0.000 0.965 169 Y HN 0.110 nan 8.280 nan 0.000 0.498 170 N N 0.308 119.298 118.700 0.482 0.000 2.188 170 N HA -0.188 4.553 4.740 0.001 0.000 0.184 170 N C 1.994 177.712 175.510 0.347 0.000 1.018 170 N CA 1.381 54.674 53.050 0.405 0.000 0.858 170 N CB -0.730 37.955 38.487 0.329 0.000 0.989 170 N HN 0.506 nan 8.380 nan 0.000 0.426 171 L N 0.686 122.075 121.223 0.276 0.000 1.994 171 L HA -0.097 4.244 4.340 0.001 0.000 0.208 171 L C 1.880 178.907 176.870 0.262 0.000 1.071 171 L CA 1.170 56.194 54.840 0.306 0.000 0.745 171 L CB -0.233 41.944 42.059 0.196 0.000 0.892 171 L HN 0.096 nan 8.230 nan 0.000 0.431 172 L N -0.834 120.468 121.223 0.133 0.000 2.141 172 L HA -0.248 4.093 4.340 0.001 0.000 0.209 172 L C 2.598 179.510 176.870 0.068 0.000 1.094 172 L CA 1.481 56.377 54.840 0.093 0.000 0.763 172 L CB -0.900 41.197 42.059 0.063 0.000 0.908 172 L HN 0.489 nan 8.230 nan 0.000 0.437 173 H N -0.744 118.298 119.070 -0.047 0.000 2.357 173 H HA -0.145 4.412 4.556 0.001 0.000 0.301 173 H C 2.279 177.514 175.328 -0.156 0.000 1.082 173 H CA 1.950 57.789 56.048 -0.348 0.000 1.342 173 H CB -0.174 29.444 29.762 -0.239 0.000 1.389 173 H HN 0.256 nan 8.280 nan 0.000 0.511 174 c N 0.068 118.669 118.600 0.001 0.000 2.440 174 c HA -0.018 4.552 4.570 0.001 0.000 0.278 174 c C 2.735 176.843 174.090 0.031 0.000 1.295 174 c CA 0.714 57.095 56.329 0.086 0.000 1.738 174 c CB -1.074 41.695 42.510 0.431 0.000 1.987 174 c HN 0.676 nan 8.230 nan 0.000 0.492 175 L N 1.594 122.743 121.223 -0.123 0.000 2.093 175 L HA -0.030 4.311 4.340 0.001 0.000 0.208 175 L C 2.644 179.253 176.870 -0.435 0.000 1.085 175 L CA 1.794 56.238 54.840 -0.660 0.000 0.755 175 L CB -0.839 40.848 42.059 -0.621 0.000 0.904 175 L HN 0.276 nan 8.230 nan 0.000 0.435 176 R N -0.578 119.732 120.500 -0.316 0.000 2.075 176 R HA -0.186 4.154 4.340 0.001 0.000 0.232 176 R C 2.565 178.788 176.300 -0.128 0.000 1.126 176 R CA 1.603 57.555 56.100 -0.246 0.000 0.963 176 R CB -0.308 29.765 30.300 -0.377 0.000 0.858 176 R HN 0.396 nan 8.270 nan 0.000 0.435 177 R N 0.157 120.499 120.500 -0.264 0.000 2.062 177 R HA -0.133 4.208 4.340 0.001 0.000 0.231 177 R C 1.345 177.571 176.300 -0.124 0.000 1.136 177 R CA 2.142 58.119 56.100 -0.205 0.000 0.948 177 R CB -0.246 29.891 30.300 -0.272 0.000 0.845 177 R HN 0.227 nan 8.270 nan 0.000 0.430 178 D N 0.029 120.352 120.400 -0.129 0.000 2.144 178 D HA -0.125 4.515 4.640 0.001 0.000 0.199 178 D C 2.028 178.216 176.300 -0.187 0.000 0.984 178 D CA 1.788 55.723 54.000 -0.109 0.000 0.834 178 D CB -0.157 40.666 40.800 0.038 0.000 0.955 178 D HN 0.365 nan 8.370 nan 0.000 0.465 179 S N -0.494 115.074 115.700 -0.220 0.000 2.402 179 S HA -0.208 4.263 4.470 0.001 0.000 0.229 179 S C 1.944 176.472 174.600 -0.120 0.000 1.021 179 S CA 0.967 59.078 58.200 -0.150 0.000 0.974 179 S CB -0.520 62.618 63.200 -0.103 0.000 0.800 179 S HN 0.380 nan 8.310 nan 0.000 0.484 180 H N 1.882 120.813 119.070 -0.231 0.000 2.363 180 H HA 0.105 4.662 4.556 0.001 0.000 0.301 180 H C 2.155 177.233 175.328 -0.418 0.000 1.074 180 H CA 1.730 57.406 56.048 -0.621 0.000 1.354 180 H CB -0.237 29.066 29.762 -0.765 0.000 1.397 180 H HN 0.491 nan 8.280 nan 0.000 0.516 181 K N 0.397 120.652 120.400 -0.242 0.000 2.057 181 K HA -0.073 4.248 4.320 0.001 0.000 0.206 181 K C 2.482 178.684 176.600 -0.663 0.000 1.050 181 K CA 1.210 57.213 56.287 -0.473 0.000 0.935 181 K CB -0.006 32.236 32.500 -0.430 0.000 0.715 181 K HN 0.214 nan 8.250 nan 0.000 0.439 182 I N 1.336 121.689 120.570 -0.362 0.000 2.163 182 I HA -0.305 3.865 4.170 0.001 0.000 0.243 182 I C 2.157 178.177 176.117 -0.162 0.000 1.085 182 I CA 1.704 62.895 61.300 -0.182 0.000 1.347 182 I CB -0.342 37.600 38.000 -0.097 0.000 1.044 182 I HN 0.313 nan 8.210 nan 0.000 0.408 183 D N 0.738 121.001 120.400 -0.228 0.000 2.104 183 D HA -0.256 4.384 4.640 0.001 0.000 0.194 183 D C 1.918 178.095 176.300 -0.204 0.000 0.994 183 D CA 1.834 55.709 54.000 -0.209 0.000 0.830 183 D CB -0.178 40.455 40.800 -0.279 0.000 0.959 183 D HN 0.264 nan 8.370 nan 0.000 0.452 184 N N -2.198 116.320 118.700 -0.303 0.000 2.216 184 N HA -0.157 4.584 4.740 0.001 0.000 0.183 184 N C 1.288 176.822 175.510 0.039 0.000 1.017 184 N CA 0.534 53.482 53.050 -0.170 0.000 0.861 184 N CB 0.007 38.394 38.487 -0.167 0.000 0.986 184 N HN 0.143 nan 8.380 nan 0.000 0.428 185 Y N 0.826 121.079 120.300 -0.077 0.000 2.263 185 Y HA 0.010 4.560 4.550 0.001 0.000 0.292 185 Y C 1.955 177.690 175.900 -0.276 0.000 1.130 185 Y CA 0.414 58.419 58.100 -0.158 0.000 1.179 185 Y CB -0.648 37.739 38.460 -0.122 0.000 0.998 185 Y HN 0.100 nan 8.280 nan 0.000 0.532 186 L N -0.317 120.918 121.223 0.019 0.000 2.093 186 L HA -0.235 4.106 4.340 0.001 0.000 0.208 186 L C 2.278 179.170 176.870 0.037 0.000 1.085 186 L CA 1.411 56.277 54.840 0.043 0.000 0.755 186 L CB -0.309 41.792 42.059 0.069 0.000 0.904 186 L HN 0.107 nan 8.230 nan 0.000 0.435 187 K N -0.185 120.213 120.400 -0.003 0.000 2.057 187 K HA -0.153 4.167 4.320 0.001 0.000 0.206 187 K C 2.050 178.623 176.600 -0.045 0.000 1.050 187 K CA 1.130 57.404 56.287 -0.022 0.000 0.935 187 K CB -0.180 32.304 32.500 -0.027 0.000 0.715 187 K HN 0.175 nan 8.250 nan 0.000 0.439 188 L N 0.850 122.058 121.223 -0.025 0.000 2.012 188 L HA -0.244 4.097 4.340 0.001 0.000 0.210 188 L C 2.333 179.149 176.870 -0.090 0.000 1.073 188 L CA 1.328 56.159 54.840 -0.014 0.000 0.748 188 L CB -0.411 41.690 42.059 0.070 0.000 0.891 188 L HN 0.185 nan 8.230 nan 0.000 0.431 189 L N -0.411 120.699 121.223 -0.189 0.000 2.046 189 L HA -0.244 4.097 4.340 0.001 0.000 0.208 189 L C 2.691 179.338 176.870 -0.372 0.000 1.077 189 L CA 1.313 56.031 54.840 -0.202 0.000 0.747 189 L CB -0.436 41.532 42.059 -0.152 0.000 0.896 189 L HN 0.251 nan 8.230 nan 0.000 0.432 190 K N -0.346 119.736 120.400 -0.531 0.000 2.044 190 K HA -0.231 4.089 4.320 0.001 0.000 0.210 190 K C 2.169 178.509 176.600 -0.433 0.000 1.049 190 K CA 2.123 57.842 56.287 -0.946 0.000 0.927 190 K CB -0.240 31.962 32.500 -0.497 0.000 0.713 190 K HN 0.344 nan 8.250 nan 0.000 0.443 191 c N 0.039 118.534 118.600 -0.175 0.000 2.457 191 c HA 0.049 4.620 4.570 0.001 0.000 0.278 191 c C 2.714 176.786 174.090 -0.031 0.000 1.309 191 c CA 0.595 56.916 56.329 -0.013 0.000 1.735 191 c CB -0.822 41.683 42.510 -0.009 0.000 1.992 191 c HN 0.566 nan 8.230 nan 0.000 0.493 192 R N 0.856 121.311 120.500 -0.074 0.000 2.062 192 R HA -0.031 4.309 4.340 0.001 0.000 0.231 192 R C 1.977 178.236 176.300 -0.069 0.000 1.136 192 R CA 1.655 57.731 56.100 -0.039 0.000 0.948 192 R CB -0.263 30.034 30.300 -0.006 0.000 0.845 192 R HN 0.470 nan 8.270 nan 0.000 0.430 193 I N -0.016 120.469 120.570 -0.141 0.000 2.193 193 I HA -0.228 3.943 4.170 0.001 0.000 0.240 193 I C 2.158 178.162 176.117 -0.188 0.000 1.084 193 I CA 1.219 62.441 61.300 -0.129 0.000 1.365 193 I CB -0.153 37.786 38.000 -0.102 0.000 1.064 193 I HN 0.196 nan 8.210 nan 0.000 0.410 194 I N -0.228 120.141 120.570 -0.336 0.000 2.286 194 I HA -0.223 3.948 4.170 0.001 0.000 0.245 194 I C 1.759 177.565 176.117 -0.518 0.000 1.104 194 I CA 1.219 62.237 61.300 -0.469 0.000 1.397 194 I CB -0.256 37.345 38.000 -0.665 0.000 1.072 194 I HN 0.303 nan 8.210 nan 0.000 0.417 195 H N -0.096 118.914 119.070 -0.100 0.000 2.592 195 H HA 0.180 4.737 4.556 0.001 0.000 0.279 195 H C 0.153 175.453 175.328 -0.047 0.000 1.089 195 H CA -0.107 55.902 56.048 -0.065 0.000 1.150 195 H CB 0.048 29.770 29.762 -0.067 0.000 1.575 195 H HN 0.218 nan 8.280 nan 0.000 0.547 196 N N 2.232 120.946 118.700 0.023 0.000 2.716 196 N HA -0.268 4.473 4.740 0.001 0.000 0.250 196 N C -0.792 174.737 175.510 0.032 0.000 1.033 196 N CA 0.820 53.881 53.050 0.018 0.000 0.727 196 N CB -1.449 37.046 38.487 0.014 0.000 0.950 196 N HN 0.399 nan 8.380 nan 0.000 0.541 197 N N -0.909 117.815 118.700 0.039 0.000 2.758 197 N HA -0.203 4.538 4.740 0.001 0.000 0.248 197 N C -1.272 174.250 175.510 0.021 0.000 1.076 197 N CA 1.067 54.133 53.050 0.028 0.000 0.696 197 N CB -1.422 37.078 38.487 0.022 0.000 0.979 197 N HN 0.648 nan 8.380 nan 0.000 0.550 198 N N -0.301 118.417 118.700 0.031 0.000 2.599 198 N HA 0.136 4.877 4.740 0.001 0.000 0.309 198 N C 0.059 175.525 175.510 -0.073 0.000 1.743 198 N CA -0.271 52.776 53.050 -0.006 0.000 0.918 198 N CB 0.350 38.842 38.487 0.009 0.000 1.339 198 N HN 0.203 nan 8.380 nan 0.000 0.493 199 c N 0.000 118.538 118.600 -0.104 0.000 2.653 199 c HA 0.000 4.571 4.570 0.001 0.000 0.325 199 c CA 0.000 56.187 56.329 -0.236 0.000 1.963 199 c CB 0.000 42.411 42.510 -0.166 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568