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 3fwk_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMVMRLGDA AELCYNLTSS YLQIAAESDS IIAQTQRAIN TTKSILINET DATA SEQUENCE FPKWSPLNGE ISFSYNGGKD CQVLLLLYLS CLWEYYIVXX XXXXXXXXXX DATA SEQUENCE XXXXXKLPTV FIDHDDTFKT LENFIEETSL RYSLSLYESD RDKCETMAEA DATA SEQUENCE FETFLQVFPE TKAIVIGIRH TDPFGEHLKP IQKTDANWPD FYRLQPLLHW DATA SEQUENCE NLANIWSFLL YSNEPICELY RYGFTSLGNV EETLPNPHLR KDKNSTPLKL DATA SEQUENCE NFEWEIENRY KHNEVTKAEP IPIADEDLVK IENLHEDYYP GWYLVDDKLE DATA SEQUENCE RAGRIKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -3 G C 0.000 174.876 174.900 -0.039 0.000 0.946 -3 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 -2 A N 2.782 125.572 122.820 -0.050 0.000 2.348 -2 A HA 0.539 4.860 4.320 0.002 0.000 0.224 -2 A C 1.601 179.126 177.584 -0.098 0.000 1.227 -2 A CA 0.845 52.842 52.037 -0.067 0.000 0.885 -2 A CB -0.587 18.375 19.000 -0.063 0.000 0.933 -2 A HN 1.480 nan 8.150 nan 0.000 0.506 -1 M N -0.867 118.675 119.600 -0.097 0.000 2.360 -1 M HA -0.143 4.338 4.480 0.002 0.000 0.202 -1 M C -0.632 175.575 176.300 -0.155 0.000 0.390 -1 M CA 0.030 55.253 55.300 -0.128 0.000 0.470 -1 M CB -2.222 30.289 32.600 -0.149 0.000 1.637 -1 M HN 0.008 nan 8.290 nan 0.000 0.885 0 V N 1.609 121.451 119.914 -0.119 0.000 2.488 0 V HA 0.361 4.482 4.120 0.002 0.000 0.277 0 V C 0.623 176.663 176.094 -0.090 0.000 1.046 0 V CA 0.306 62.538 62.300 -0.114 0.000 0.986 0 V CB 1.445 33.220 31.823 -0.080 0.000 0.989 0 V HN 0.419 nan 8.190 nan 0.000 0.475 1 M N 4.939 124.486 119.600 -0.089 0.000 2.383 1 M HA 0.515 4.997 4.480 0.002 0.000 0.325 1 M C 0.120 176.410 176.300 -0.017 0.000 1.092 1 M CA -0.572 54.702 55.300 -0.043 0.000 0.961 1 M CB 2.071 34.656 32.600 -0.025 0.000 1.672 1 M HN 0.530 nan 8.290 nan 0.000 0.438 2 R N 0.845 121.345 120.500 -0.001 0.000 2.734 2 R HA 0.015 4.356 4.340 0.002 0.000 0.266 2 R C 1.107 177.429 176.300 0.037 0.000 1.044 2 R CA -0.375 55.735 56.100 0.016 0.000 1.128 2 R CB 0.410 30.724 30.300 0.023 0.000 1.010 2 R HN 0.573 nan 8.270 nan 0.000 0.461 3 L N 2.675 123.925 121.223 0.045 0.000 2.042 3 L HA -0.098 4.243 4.340 0.002 0.000 0.210 3 L C 2.026 178.954 176.870 0.096 0.000 1.076 3 L CA 2.426 57.305 54.840 0.064 0.000 0.749 3 L CB -0.963 41.128 42.059 0.054 0.000 0.893 3 L HN 0.885 nan 8.230 nan 0.000 0.432 4 G N -1.344 107.527 108.800 0.118 0.000 2.418 4 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 4 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 4 G C 1.290 176.247 174.900 0.095 0.000 1.158 4 G CA 0.825 46.053 45.100 0.215 0.000 0.771 4 G HN 0.415 nan 8.290 nan 0.000 0.545 5 D N 0.968 121.387 120.400 0.031 0.000 2.144 5 D HA -0.017 4.624 4.640 0.002 0.000 0.199 5 D C 2.822 179.089 176.300 -0.055 0.000 0.984 5 D CA 1.148 55.120 54.000 -0.047 0.000 0.834 5 D CB -0.412 40.382 40.800 -0.011 0.000 0.955 5 D HN 0.297 nan 8.370 nan 0.000 0.465 6 A N 1.115 123.945 122.820 0.018 0.000 1.877 6 A HA -0.071 4.250 4.320 0.002 0.000 0.216 6 A C 2.327 179.922 177.584 0.019 0.000 1.186 6 A CA 2.295 54.373 52.037 0.068 0.000 0.620 6 A CB -0.736 18.360 19.000 0.160 0.000 0.822 6 A HN 0.238 nan 8.150 nan 0.000 0.443 7 A N -0.486 122.353 122.820 0.032 0.000 1.902 7 A HA -0.177 4.144 4.320 0.002 0.000 0.217 7 A C 2.036 179.540 177.584 -0.132 0.000 1.181 7 A CA 1.838 53.923 52.037 0.080 0.000 0.623 7 A CB -0.537 18.633 19.000 0.284 0.000 0.818 7 A HN 0.678 nan 8.150 nan 0.000 0.443 8 E N -0.539 119.306 120.200 -0.592 0.000 2.077 8 E HA -0.195 4.156 4.350 0.002 0.000 0.193 8 E C 1.914 178.247 176.600 -0.445 0.000 0.989 8 E CA 1.274 56.953 56.400 -1.202 0.000 0.800 8 E CB -0.212 28.592 29.700 -1.494 0.000 0.746 8 E HN 0.459 nan 8.360 nan 0.000 0.452 9 L N 0.781 121.868 121.223 -0.225 0.000 2.012 9 L HA -0.212 4.129 4.340 0.002 0.000 0.210 9 L C 2.252 179.061 176.870 -0.101 0.000 1.073 9 L CA 1.886 56.677 54.840 -0.081 0.000 0.748 9 L CB -0.824 41.249 42.059 0.023 0.000 0.891 9 L HN 0.300 nan 8.230 nan 0.000 0.431 10 C N -1.324 117.947 119.300 -0.048 0.000 2.440 10 C HA -0.151 4.310 4.460 0.002 0.000 0.278 10 C C 2.568 177.585 174.990 0.046 0.000 1.295 10 C CA 0.731 59.747 59.018 -0.003 0.000 1.738 10 C CB -1.225 26.535 27.740 0.034 0.000 1.987 10 C HN 0.734 nan 8.230 nan 0.000 0.492 11 Y N 2.828 123.099 120.300 -0.047 0.000 2.128 11 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 11 Y C 2.279 178.187 175.900 0.014 0.000 1.154 11 Y CA 1.996 60.114 58.100 0.031 0.000 1.149 11 Y CB -0.540 37.953 38.460 0.055 0.000 0.976 11 Y HN 0.315 nan 8.280 nan 0.000 0.505 12 N N 0.576 119.226 118.700 -0.084 0.000 2.142 12 N HA -0.142 4.599 4.740 0.002 0.000 0.186 12 N C 1.816 177.191 175.510 -0.225 0.000 1.023 12 N CA 1.833 54.819 53.050 -0.106 0.000 0.852 12 N CB -0.711 37.807 38.487 0.052 0.000 0.998 12 N HN 0.571 nan 8.380 nan 0.000 0.424 13 L N -0.798 120.124 121.223 -0.502 0.000 2.156 13 L HA 0.131 4.472 4.340 0.002 0.000 0.208 13 L C 1.932 178.783 176.870 -0.031 0.000 1.095 13 L CA 1.457 55.893 54.840 -0.674 0.000 0.770 13 L CB -1.384 40.071 42.059 -1.006 0.000 0.914 13 L HN -0.122 nan 8.230 nan 0.000 0.439 14 T N -0.363 114.216 114.554 0.042 0.000 2.737 14 T HA -0.103 4.248 4.350 0.002 0.000 0.265 14 T C 2.036 176.815 174.700 0.132 0.000 1.038 14 T CA 1.653 63.900 62.100 0.245 0.000 1.144 14 T CB -0.354 68.635 68.868 0.202 0.000 0.866 14 T HN 0.458 nan 8.240 nan 0.000 0.434 15 S N 1.437 117.082 115.700 -0.091 0.000 2.368 15 S HA -0.099 4.372 4.470 0.002 0.000 0.225 15 S C 2.491 177.119 174.600 0.046 0.000 1.030 15 S CA 1.096 59.232 58.200 -0.106 0.000 0.999 15 S CB -0.389 62.617 63.200 -0.324 0.000 0.844 15 S HN 0.417 nan 8.310 nan 0.000 0.459 16 S N 0.158 115.933 115.700 0.125 0.000 2.368 16 S HA -0.093 4.379 4.470 0.002 0.000 0.225 16 S C 1.592 176.283 174.600 0.152 0.000 1.030 16 S CA 1.069 59.409 58.200 0.233 0.000 0.999 16 S CB -0.441 63.045 63.200 0.476 0.000 0.844 16 S HN 0.632 nan 8.310 nan 0.000 0.459 17 Y N 2.037 122.358 120.300 0.035 0.000 2.181 17 Y HA -0.065 4.486 4.550 0.002 0.000 0.288 17 Y C 1.854 177.703 175.900 -0.086 0.000 1.146 17 Y CA 1.293 59.273 58.100 -0.200 0.000 1.164 17 Y CB -0.256 38.227 38.460 0.038 0.000 0.982 17 Y HN 0.143 nan 8.280 nan 0.000 0.515 18 L N -0.120 121.209 121.223 0.177 0.000 2.362 18 L HA -0.218 4.123 4.340 0.002 0.000 0.219 18 L C 1.776 178.638 176.870 -0.014 0.000 1.134 18 L CA 1.196 56.091 54.840 0.092 0.000 0.807 18 L CB -0.370 41.745 42.059 0.093 0.000 0.927 18 L HN 0.343 nan 8.230 nan 0.000 0.447 19 Q N -0.323 119.459 119.800 -0.029 0.000 2.360 19 Q HA 0.166 4.507 4.340 0.002 0.000 0.202 19 Q C 0.323 176.260 176.000 -0.106 0.000 0.915 19 Q CA -0.151 55.629 55.803 -0.039 0.000 0.943 19 Q CB 0.406 29.154 28.738 0.017 0.000 1.064 19 Q HN 0.459 nan 8.270 nan 0.000 0.511 20 I N 1.918 122.351 120.570 -0.229 0.000 2.662 20 I HA -0.058 4.114 4.170 0.002 0.000 0.285 20 I C 0.316 176.255 176.117 -0.297 0.000 1.161 20 I CA -0.369 60.716 61.300 -0.358 0.000 1.415 20 I CB 0.479 38.077 38.000 -0.670 0.000 1.385 20 I HN 0.056 nan 8.210 nan 0.000 0.552 21 A N 6.364 129.034 122.820 -0.251 0.000 2.451 21 A HA 0.658 4.980 4.320 0.002 0.000 0.266 21 A C 0.176 177.596 177.584 -0.273 0.000 1.119 21 A CA -0.141 51.774 52.037 -0.203 0.000 0.786 21 A CB 0.084 18.998 19.000 -0.143 0.000 1.061 21 A HN 0.853 nan 8.150 nan 0.000 0.503 22 A N 3.010 125.695 122.820 -0.224 0.000 2.475 22 A HA 0.649 4.970 4.320 0.002 0.000 0.301 22 A C -0.211 177.283 177.584 -0.150 0.000 1.059 22 A CA -0.691 51.209 52.037 -0.228 0.000 0.710 22 A CB 0.759 19.613 19.000 -0.243 0.000 1.288 22 A HN 0.828 nan 8.150 nan 0.000 0.408 23 E N 0.610 120.729 120.200 -0.135 0.000 2.404 23 E HA 0.126 4.477 4.350 0.002 0.000 0.261 23 E C 1.069 177.622 176.600 -0.079 0.000 1.074 23 E CA 0.536 56.880 56.400 -0.094 0.000 0.917 23 E CB 0.710 30.360 29.700 -0.083 0.000 0.965 23 E HN 0.780 nan 8.360 nan 0.000 0.433 24 S N 1.392 117.055 115.700 -0.062 0.000 2.474 24 S HA -0.147 4.324 4.470 0.002 0.000 0.235 24 S C 0.908 175.479 174.600 -0.047 0.000 0.997 24 S CA 1.182 59.350 58.200 -0.053 0.000 0.949 24 S CB -0.057 63.116 63.200 -0.044 0.000 0.766 24 S HN 0.602 nan 8.310 nan 0.000 0.517 25 D N 1.832 122.204 120.400 -0.046 0.000 2.388 25 D HA 0.155 4.797 4.640 0.002 0.000 0.221 25 D C 0.466 176.742 176.300 -0.040 0.000 1.133 25 D CA -0.109 53.868 54.000 -0.039 0.000 0.831 25 D CB -0.264 40.515 40.800 -0.034 0.000 0.962 25 D HN 0.457 nan 8.370 nan 0.000 0.502 26 S N -0.824 114.847 115.700 -0.047 0.000 2.646 26 S HA 0.405 4.876 4.470 0.002 0.000 0.276 26 S C 1.364 175.954 174.600 -0.017 0.000 1.222 26 S CA -0.856 57.317 58.200 -0.044 0.000 1.014 26 S CB 1.291 64.448 63.200 -0.072 0.000 0.991 26 S HN 0.032 nan 8.310 nan 0.000 0.533 27 I N 0.882 121.459 120.570 0.011 0.000 2.286 27 I HA -0.158 4.014 4.170 0.002 0.000 0.248 27 I C 2.069 178.248 176.117 0.104 0.000 1.115 27 I CA 1.250 62.595 61.300 0.075 0.000 1.392 27 I CB -0.397 37.692 38.000 0.148 0.000 1.065 27 I HN 0.669 nan 8.210 nan 0.000 0.418 28 I N 0.721 121.340 120.570 0.082 0.000 2.179 28 I HA -0.306 3.865 4.170 0.002 0.000 0.242 28 I C 2.791 178.930 176.117 0.037 0.000 1.088 28 I CA 1.467 62.816 61.300 0.082 0.000 1.357 28 I CB -0.465 37.465 38.000 -0.117 0.000 1.051 28 I HN 0.188 nan 8.210 nan 0.000 0.409 29 A N -0.138 122.660 122.820 -0.036 0.000 1.933 29 A HA -0.287 4.035 4.320 0.002 0.000 0.218 29 A C 2.319 179.882 177.584 -0.036 0.000 1.175 29 A CA 1.791 53.800 52.037 -0.045 0.000 0.628 29 A CB -0.717 18.245 19.000 -0.064 0.000 0.814 29 A HN 0.523 nan 8.150 nan 0.000 0.444 30 Q N -0.706 119.072 119.800 -0.038 0.000 2.124 30 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 30 Q C 1.943 177.852 176.000 -0.153 0.000 0.977 30 Q CA 2.034 57.792 55.803 -0.076 0.000 0.850 30 Q CB -0.245 28.459 28.738 -0.057 0.000 0.901 30 Q HN 0.631 nan 8.270 nan 0.000 0.429 31 T N 0.881 115.370 114.554 -0.108 0.000 2.777 31 T HA -0.161 4.191 4.350 0.002 0.000 0.266 31 T C 1.681 176.258 174.700 -0.205 0.000 1.040 31 T CA 1.454 63.399 62.100 -0.259 0.000 1.141 31 T CB -0.159 68.702 68.868 -0.012 0.000 0.868 31 T HN 0.408 nan 8.240 nan 0.000 0.444 32 Q N 0.758 120.592 119.800 0.056 0.000 2.061 32 Q HA -0.101 4.241 4.340 0.002 0.000 0.204 32 Q C 2.633 178.604 176.000 -0.048 0.000 0.984 32 Q CA 1.339 57.181 55.803 0.065 0.000 0.846 32 Q CB -0.213 28.567 28.738 0.071 0.000 0.902 32 Q HN 0.465 nan 8.270 nan 0.000 0.421 33 R N 0.203 120.651 120.500 -0.086 0.000 2.091 33 R HA -0.128 4.213 4.340 0.002 0.000 0.238 33 R C 2.301 178.519 176.300 -0.136 0.000 1.136 33 R CA 1.207 57.249 56.100 -0.098 0.000 0.959 33 R CB -0.423 29.821 30.300 -0.093 0.000 0.856 33 R HN 0.232 nan 8.270 nan 0.000 0.437 34 A N 1.222 123.877 122.820 -0.274 0.000 1.930 34 A HA -0.117 4.204 4.320 0.002 0.000 0.217 34 A C 2.150 179.690 177.584 -0.073 0.000 1.175 34 A CA 1.096 52.920 52.037 -0.356 0.000 0.627 34 A CB -0.413 17.823 19.000 -1.272 0.000 0.815 34 A HN 0.170 nan 8.150 nan 0.000 0.443 35 I N 0.197 120.690 120.570 -0.128 0.000 2.179 35 I HA -0.280 3.891 4.170 0.002 0.000 0.242 35 I C 2.117 178.290 176.117 0.093 0.000 1.088 35 I CA 1.241 62.599 61.300 0.097 0.000 1.357 35 I CB -0.469 37.523 38.000 -0.013 0.000 1.051 35 I HN 0.297 nan 8.210 nan 0.000 0.409 36 N N 0.361 119.078 118.700 0.030 0.000 2.120 36 N HA -0.142 4.599 4.740 0.002 0.000 0.188 36 N C 1.863 177.379 175.510 0.010 0.000 1.024 36 N CA 1.800 54.862 53.050 0.021 0.000 0.852 36 N CB -0.622 37.863 38.487 -0.003 0.000 1.003 36 N HN 0.326 nan 8.380 nan 0.000 0.424 37 T N 0.419 114.960 114.554 -0.021 0.000 2.746 37 T HA -0.077 4.274 4.350 0.002 0.000 0.267 37 T C 1.918 176.629 174.700 0.019 0.000 1.039 37 T CA 1.530 63.567 62.100 -0.106 0.000 1.142 37 T CB -0.492 68.112 68.868 -0.440 0.000 0.866 37 T HN 0.294 nan 8.240 nan 0.000 0.444 38 T N 2.012 116.705 114.554 0.231 0.000 2.684 38 T HA -0.082 4.269 4.350 0.002 0.000 0.267 38 T C 2.025 176.778 174.700 0.088 0.000 1.036 38 T CA 1.098 63.344 62.100 0.244 0.000 1.148 38 T CB -0.180 68.891 68.868 0.338 0.000 0.863 38 T HN 0.412 nan 8.240 nan 0.000 0.436 39 K N 0.911 121.357 120.400 0.076 0.000 2.063 39 K HA -0.055 4.266 4.320 0.002 0.000 0.208 39 K C 2.758 179.355 176.600 -0.005 0.000 1.048 39 K CA 1.439 57.749 56.287 0.039 0.000 0.928 39 K CB -0.187 32.354 32.500 0.069 0.000 0.713 39 K HN 0.186 nan 8.250 nan 0.000 0.442 40 S N 1.278 116.976 115.700 -0.003 0.000 2.368 40 S HA -0.088 4.383 4.470 0.002 0.000 0.224 40 S C 1.983 176.552 174.600 -0.053 0.000 1.029 40 S CA 0.991 59.177 58.200 -0.024 0.000 0.988 40 S CB -0.212 62.974 63.200 -0.024 0.000 0.838 40 S HN 0.198 nan 8.310 nan 0.000 0.462 41 I N 1.288 121.831 120.570 -0.045 0.000 2.163 41 I HA -0.213 3.958 4.170 0.002 0.000 0.243 41 I C 2.106 178.137 176.117 -0.142 0.000 1.085 41 I CA 1.231 62.498 61.300 -0.055 0.000 1.347 41 I CB -0.329 37.666 38.000 -0.008 0.000 1.044 41 I HN 0.235 nan 8.210 nan 0.000 0.408 42 L N 0.002 121.091 121.223 -0.223 0.000 2.023 42 L HA -0.157 4.184 4.340 0.002 0.000 0.205 42 L C 2.460 178.889 176.870 -0.734 0.000 1.073 42 L CA 1.416 55.920 54.840 -0.559 0.000 0.745 42 L CB -0.354 41.369 42.059 -0.559 0.000 0.900 42 L HN 0.167 nan 8.230 nan 0.000 0.435 43 I N -0.162 120.187 120.570 -0.369 0.000 2.353 43 I HA -0.209 3.962 4.170 0.002 0.000 0.248 43 I C 1.980 178.053 176.117 -0.073 0.000 1.119 43 I CA 0.955 62.156 61.300 -0.166 0.000 1.417 43 I CB -0.242 37.788 38.000 0.050 0.000 1.078 43 I HN 0.343 nan 8.210 nan 0.000 0.421 44 N N 0.338 118.995 118.700 -0.071 0.000 2.387 44 N HA -0.041 4.700 4.740 0.002 0.000 0.176 44 N C 1.474 176.951 175.510 -0.054 0.000 1.022 44 N CA 0.934 53.966 53.050 -0.029 0.000 0.883 44 N CB 0.071 38.547 38.487 -0.018 0.000 1.019 44 N HN 0.419 nan 8.380 nan 0.000 0.435 45 E N -0.591 119.562 120.200 -0.078 0.000 2.389 45 E HA 0.134 4.485 4.350 0.002 0.000 0.199 45 E C 0.763 177.350 176.600 -0.022 0.000 0.978 45 E CA 0.530 56.901 56.400 -0.048 0.000 0.912 45 E CB 0.532 30.223 29.700 -0.014 0.000 0.907 45 E HN 0.181 nan 8.360 nan 0.000 0.494 46 T N 0.226 114.736 114.554 -0.074 0.000 3.156 46 T HA 0.045 4.396 4.350 0.002 0.000 0.236 46 T C 1.290 176.067 174.700 0.129 0.000 0.978 46 T CA 0.056 62.212 62.100 0.093 0.000 1.240 46 T CB -0.221 68.601 68.868 -0.077 0.000 0.951 46 T HN -0.023 nan 8.240 nan 0.000 0.420 47 F N 1.720 121.581 119.950 -0.148 0.000 2.216 47 F HA 0.105 4.633 4.527 0.002 0.000 0.300 47 F C -0.801 174.848 175.800 -0.251 0.000 1.085 47 F CA -0.102 57.685 58.000 -0.356 0.000 1.326 47 F CB -2.179 36.167 39.000 -1.089 0.000 1.027 47 F HN 0.230 nan 8.300 nan 0.000 0.497 48 P HA -0.115 nan 4.420 nan 0.000 0.226 48 P C 1.171 178.402 177.300 -0.115 0.000 1.153 48 P CA 1.584 64.696 63.100 0.020 0.000 0.777 48 P CB -0.006 31.699 31.700 0.007 0.000 0.794 49 K N -2.704 117.532 120.400 -0.273 0.000 2.214 49 K HA 0.067 4.389 4.320 0.002 0.000 0.201 49 K C 0.353 176.534 176.600 -0.699 0.000 1.049 49 K CA 0.548 56.422 56.287 -0.689 0.000 0.978 49 K CB 0.293 31.959 32.500 -1.390 0.000 0.842 49 K HN 0.122 nan 8.250 nan 0.000 0.474 50 W N 1.256 122.585 121.300 0.048 0.000 2.739 50 W HA 0.301 4.962 4.660 0.002 0.000 0.331 50 W C -0.367 176.226 176.519 0.124 0.000 1.049 50 W CA -1.238 56.156 57.345 0.082 0.000 1.234 50 W CB 1.499 31.011 29.460 0.086 0.000 1.404 50 W HN -0.151 nan 8.180 nan 0.000 0.477 51 S N 4.467 120.345 115.700 0.297 0.000 2.481 51 S HA 0.192 4.664 4.470 0.002 0.000 0.276 51 S C -0.949 173.768 174.600 0.195 0.000 1.247 51 S CA -0.977 57.349 58.200 0.209 0.000 1.053 51 S CB 0.819 64.112 63.200 0.156 0.000 0.925 51 S HN 0.222 nan 8.310 nan 0.000 0.491 52 P HA 0.106 nan 4.420 nan 0.000 0.249 52 P C 0.786 178.121 177.300 0.058 0.000 1.229 52 P CA 0.320 63.480 63.100 0.101 0.000 0.788 52 P CB 0.110 31.721 31.700 -0.147 0.000 1.072 53 L N -0.040 121.196 121.223 0.022 0.000 2.408 53 L HA 0.130 4.471 4.340 0.002 0.000 0.215 53 L C 1.692 178.564 176.870 0.003 0.000 1.081 53 L CA 0.688 55.503 54.840 -0.042 0.000 0.840 53 L CB -0.542 41.429 42.059 -0.147 0.000 1.002 53 L HN 0.063 nan 8.230 nan 0.000 0.468 54 N N -0.138 118.587 118.700 0.043 0.000 2.203 54 N HA 0.104 4.845 4.740 0.002 0.000 0.207 54 N C 1.094 176.645 175.510 0.069 0.000 1.130 54 N CA 0.651 53.730 53.050 0.049 0.000 0.861 54 N CB 0.924 39.444 38.487 0.054 0.000 1.005 54 N HN 0.176 nan 8.380 nan 0.000 0.507 55 G N 0.383 109.229 108.800 0.077 0.000 2.176 55 G HA2 -0.284 3.677 3.960 0.002 0.000 0.232 55 G HA3 -0.284 3.677 3.960 0.002 0.000 0.232 55 G C 0.652 175.607 174.900 0.092 0.000 0.986 55 G CA 0.282 45.427 45.100 0.075 0.000 0.643 55 G HN 0.399 nan 8.290 nan 0.000 0.522 56 E N -0.437 119.839 120.200 0.127 0.000 2.153 56 E HA 0.056 4.407 4.350 0.002 0.000 0.194 56 E C 1.016 177.695 176.600 0.131 0.000 0.988 56 E CA 0.788 57.286 56.400 0.164 0.000 0.811 56 E CB 0.163 30.014 29.700 0.252 0.000 0.746 56 E HN 0.657 nan 8.360 nan 0.000 0.466 57 I N 0.427 121.078 120.570 0.134 0.000 2.404 57 I HA 0.157 4.328 4.170 0.002 0.000 0.293 57 I C -0.170 175.982 176.117 0.059 0.000 0.992 57 I CA -0.567 60.791 61.300 0.097 0.000 1.149 57 I CB 1.954 40.088 38.000 0.223 0.000 1.315 57 I HN -0.138 nan 8.210 nan 0.000 0.446 58 S N 5.601 121.290 115.700 -0.018 0.000 2.578 58 S HA 0.586 5.057 4.470 0.002 0.000 0.301 58 S C -1.045 173.509 174.600 -0.075 0.000 1.091 58 S CA -0.475 57.712 58.200 -0.021 0.000 1.032 58 S CB 1.090 64.300 63.200 0.016 0.000 1.064 58 S HN 0.391 nan 8.310 nan 0.000 0.508 59 F N 3.099 122.941 119.950 -0.181 0.000 2.411 59 F HA 0.495 5.024 4.527 0.002 0.000 0.352 59 F C 0.261 176.007 175.800 -0.090 0.000 1.123 59 F CA -0.414 57.456 58.000 -0.216 0.000 1.044 59 F CB 1.358 40.171 39.000 -0.312 0.000 1.135 59 F HN 0.508 nan 8.300 nan 0.000 0.461 60 S N 6.539 122.133 115.700 -0.177 0.000 2.439 60 S HA 0.253 4.724 4.470 0.002 0.000 0.282 60 S C -1.320 173.457 174.600 0.295 0.000 1.170 60 S CA -0.180 58.073 58.200 0.088 0.000 1.054 60 S CB -0.142 63.116 63.200 0.097 0.000 0.956 60 S HN 0.595 nan 8.310 nan 0.000 0.490 61 Y N 5.547 126.028 120.300 0.302 0.000 2.338 61 Y HA 0.463 5.014 4.550 0.002 0.000 0.333 61 Y C 0.171 176.198 175.900 0.211 0.000 0.968 61 Y CA -0.930 57.357 58.100 0.310 0.000 1.123 61 Y CB 1.119 39.730 38.460 0.252 0.000 1.165 61 Y HN 0.769 nan 8.280 nan 0.000 0.452 62 N N 2.590 121.116 118.700 -0.290 0.000 2.197 62 N HA 0.250 4.992 4.740 0.002 0.000 0.228 62 N C 1.060 176.260 175.510 -0.516 0.000 1.212 62 N CA 0.268 53.167 53.050 -0.252 0.000 0.883 62 N CB 0.900 39.482 38.487 0.158 0.000 1.107 62 N HN 0.958 nan 8.380 nan 0.000 0.519 63 G N -1.268 106.942 108.800 -0.982 0.000 2.205 63 G HA2 -0.216 3.745 3.960 0.002 0.000 0.261 63 G HA3 -0.216 3.745 3.960 0.002 0.000 0.261 63 G C 0.474 175.369 174.900 -0.008 0.000 0.980 63 G CA 0.144 44.981 45.100 -0.437 0.000 0.632 63 G HN 0.800 nan 8.290 nan 0.000 0.533 64 G N -0.077 108.692 108.800 -0.051 0.000 2.599 64 G HA2 0.528 4.489 3.960 0.002 0.000 0.264 64 G HA3 0.528 4.489 3.960 0.002 0.000 0.264 64 G C 1.050 176.032 174.900 0.137 0.000 1.200 64 G CA 0.498 45.664 45.100 0.110 0.000 0.896 64 G HN 0.814 nan 8.290 nan 0.000 0.536 65 K N -0.630 119.854 120.400 0.140 0.000 2.103 65 K HA -0.119 4.202 4.320 0.002 0.000 0.207 65 K C 1.131 177.674 176.600 -0.095 0.000 1.048 65 K CA 1.777 58.027 56.287 -0.062 0.000 0.930 65 K CB -0.096 32.114 32.500 -0.482 0.000 0.716 65 K HN 0.318 nan 8.250 nan 0.000 0.444 66 D N 1.363 121.697 120.400 -0.109 0.000 2.097 66 D HA -0.089 4.552 4.640 0.002 0.000 0.197 66 D C 2.120 178.379 176.300 -0.068 0.000 0.984 66 D CA 1.121 55.035 54.000 -0.144 0.000 0.826 66 D CB -0.680 40.042 40.800 -0.131 0.000 0.973 66 D HN 0.284 nan 8.370 nan 0.000 0.460 67 C N 0.723 120.042 119.300 0.031 0.000 2.425 67 C HA -0.108 4.353 4.460 0.002 0.000 0.277 67 C C 2.714 177.895 174.990 0.319 0.000 1.280 67 C CA 0.550 59.682 59.018 0.190 0.000 1.744 67 C CB -0.809 27.017 27.740 0.142 0.000 1.989 67 C HN 0.410 nan 8.230 nan 0.000 0.491 68 Q N 0.331 120.291 119.800 0.267 0.000 2.046 68 Q HA -0.154 4.187 4.340 0.002 0.000 0.200 68 Q C 2.226 178.306 176.000 0.133 0.000 0.975 68 Q CA 1.761 57.753 55.803 0.315 0.000 0.836 68 Q CB -0.051 28.913 28.738 0.377 0.000 0.896 68 Q HN 0.507 nan 8.270 nan 0.000 0.428 69 V N 1.156 121.093 119.914 0.038 0.000 2.287 69 V HA -0.282 3.839 4.120 0.002 0.000 0.248 69 V C 2.327 178.342 176.094 -0.132 0.000 1.053 69 V CA 1.710 63.979 62.300 -0.053 0.000 1.027 69 V CB -0.635 31.007 31.823 -0.301 0.000 0.646 69 V HN 0.434 nan 8.190 nan 0.000 0.447 70 L N -0.490 120.661 121.223 -0.120 0.000 2.083 70 L HA -0.118 4.223 4.340 0.002 0.000 0.209 70 L C 2.140 179.131 176.870 0.202 0.000 1.083 70 L CA 1.798 56.627 54.840 -0.018 0.000 0.752 70 L CB -0.691 41.380 42.059 0.020 0.000 0.899 70 L HN 0.306 nan 8.230 nan 0.000 0.433 71 L N -0.929 120.384 121.223 0.150 0.000 2.046 71 L HA -0.177 4.164 4.340 0.002 0.000 0.208 71 L C 2.303 179.071 176.870 -0.170 0.000 1.077 71 L CA 1.766 56.448 54.840 -0.262 0.000 0.747 71 L CB -0.608 41.095 42.059 -0.594 0.000 0.896 71 L HN 0.281 nan 8.230 nan 0.000 0.432 72 L N -1.265 119.893 121.223 -0.109 0.000 2.042 72 L HA -0.262 4.079 4.340 0.002 0.000 0.210 72 L C 2.528 179.450 176.870 0.085 0.000 1.076 72 L CA 1.456 56.279 54.840 -0.028 0.000 0.749 72 L CB -0.687 41.451 42.059 0.131 0.000 0.893 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 L N -1.794 119.478 121.223 0.082 0.000 2.093 73 L HA -0.243 4.098 4.340 0.002 0.000 0.208 73 L C 2.612 179.584 176.870 0.169 0.000 1.085 73 L CA 1.156 56.043 54.840 0.078 0.000 0.755 73 L CB -0.631 41.392 42.059 -0.060 0.000 0.904 73 L HN 0.179 nan 8.230 nan 0.000 0.435 74 Y N 0.724 121.083 120.300 0.099 0.000 2.145 74 Y HA -0.231 4.320 4.550 0.002 0.000 0.286 74 Y C 2.367 178.387 175.900 0.199 0.000 1.145 74 Y CA 1.482 59.702 58.100 0.200 0.000 1.148 74 Y CB -0.125 38.512 38.460 0.296 0.000 0.981 74 Y HN -0.022 nan 8.280 nan 0.000 0.507 75 L N -0.998 120.328 121.223 0.172 0.000 2.042 75 L HA -0.262 4.079 4.340 0.002 0.000 0.210 75 L C 2.827 179.802 176.870 0.175 0.000 1.076 75 L CA 1.710 56.613 54.840 0.104 0.000 0.749 75 L CB -0.868 41.195 42.059 0.007 0.000 0.893 75 L HN 0.241 nan 8.230 nan 0.000 0.432 76 S N -0.893 114.925 115.700 0.197 0.000 2.370 76 S HA -0.223 4.248 4.470 0.002 0.000 0.226 76 S C 2.122 176.950 174.600 0.380 0.000 1.033 76 S CA 1.653 60.046 58.200 0.321 0.000 1.011 76 S CB -0.344 63.016 63.200 0.266 0.000 0.852 76 S HN 0.531 nan 8.310 nan 0.000 0.457 77 C N 1.109 120.568 119.300 0.265 0.000 2.435 77 C HA 0.155 4.616 4.460 0.002 0.000 0.279 77 C C 2.509 177.694 174.990 0.325 0.000 1.321 77 C CA 0.304 59.492 59.018 0.283 0.000 1.752 77 C CB -1.570 26.279 27.740 0.182 0.000 1.959 77 C HN 0.582 nan 8.230 nan 0.000 0.500 78 L N -0.371 120.965 121.223 0.188 0.000 2.017 78 L HA -0.204 4.137 4.340 0.002 0.000 0.208 78 L C 2.710 179.731 176.870 0.252 0.000 1.073 78 L CA 1.751 56.655 54.840 0.106 0.000 0.745 78 L CB -0.684 41.394 42.059 0.032 0.000 0.894 78 L HN 0.626 nan 8.230 nan 0.000 0.432 79 W N 1.550 122.901 121.300 0.085 0.000 2.355 79 W HA -0.250 4.411 4.660 0.002 0.000 0.309 79 W C 2.362 178.819 176.519 -0.103 0.000 1.206 79 W CA 2.171 59.519 57.345 0.005 0.000 1.284 79 W CB -0.084 29.367 29.460 -0.016 0.000 1.145 79 W HN 0.309 nan 8.180 nan 0.000 0.502 80 E N -0.757 119.489 120.200 0.076 0.000 2.077 80 E HA -0.320 4.031 4.350 0.002 0.000 0.193 80 E C 2.184 178.746 176.600 -0.062 0.000 0.989 80 E CA 1.688 58.055 56.400 -0.056 0.000 0.800 80 E CB -0.883 28.959 29.700 0.236 0.000 0.746 80 E HN 0.284 nan 8.360 nan 0.000 0.452 81 Y N -0.613 119.599 120.300 -0.146 0.000 2.200 81 Y HA -0.215 4.336 4.550 0.002 0.000 0.290 81 Y C 1.451 177.074 175.900 -0.462 0.000 1.137 81 Y CA 1.779 59.702 58.100 -0.295 0.000 1.163 81 Y CB -0.116 38.129 38.460 -0.360 0.000 0.988 81 Y HN 0.129 nan 8.280 nan 0.000 0.518 82 Y N -1.463 118.748 120.300 -0.148 0.000 2.476 82 Y HA -0.020 4.531 4.550 0.002 0.000 0.283 82 Y C 1.950 177.603 175.900 -0.412 0.000 1.109 82 Y CA 0.452 58.384 58.100 -0.280 0.000 1.246 82 Y CB 0.122 38.460 38.460 -0.204 0.000 1.068 82 Y HN 0.079 nan 8.280 nan 0.000 0.552 83 I N -1.959 118.329 120.570 -0.471 0.000 3.194 83 I HA 0.056 4.227 4.170 0.002 0.000 0.271 83 I C 0.952 176.796 176.117 -0.455 0.000 1.150 83 I CA 0.419 61.331 61.300 -0.647 0.000 1.440 83 I CB -0.817 36.328 38.000 -1.425 0.000 1.276 83 I HN -0.239 nan 8.210 nan 0.000 0.457 103 L N 5.955 127.199 121.223 0.035 0.000 2.462 103 L HA 0.556 4.897 4.340 0.002 0.000 0.255 103 L C -2.449 174.435 176.870 0.023 0.000 1.076 103 L CA -1.850 53.019 54.840 0.049 0.000 0.920 103 L CB 1.548 43.631 42.059 0.040 0.000 1.214 103 L HN 0.464 nan 8.230 nan 0.000 0.472 104 P HA 0.108 nan 4.420 nan 0.000 0.262 104 P C -0.996 176.308 177.300 0.007 0.000 1.199 104 P CA 0.454 63.541 63.100 -0.022 0.000 0.763 104 P CB 0.753 32.405 31.700 -0.079 0.000 0.790 105 T N 2.494 117.062 114.554 0.025 0.000 2.893 105 T HA 0.496 4.847 4.350 0.002 0.000 0.293 105 T C -0.931 173.835 174.700 0.110 0.000 1.027 105 T CA -0.575 61.579 62.100 0.090 0.000 0.988 105 T CB 1.741 70.647 68.868 0.063 0.000 1.043 105 T HN 0.161 nan 8.240 nan 0.000 0.461 106 V N 3.952 123.919 119.914 0.089 0.000 2.588 106 V HA 0.822 4.943 4.120 0.002 0.000 0.304 106 V C -1.887 174.313 176.094 0.177 0.000 1.042 106 V CA -0.905 61.412 62.300 0.027 0.000 0.877 106 V CB 1.438 32.932 31.823 -0.549 0.000 0.996 106 V HN 0.792 nan 8.190 nan 0.000 0.425 107 F N 8.053 128.014 119.950 0.018 0.000 2.477 107 F HA 0.655 5.183 4.527 0.002 0.000 0.335 107 F C -0.651 175.079 175.800 -0.116 0.000 1.130 107 F CA -1.713 56.285 58.000 -0.004 0.000 0.948 107 F CB 1.533 40.559 39.000 0.044 0.000 1.154 107 F HN 0.349 nan 8.300 nan 0.000 0.439 108 I N 5.573 125.824 120.570 -0.531 0.000 2.294 108 I HA 0.134 4.305 4.170 0.002 0.000 0.295 108 I C 0.180 175.521 176.117 -1.294 0.000 1.098 108 I CA -0.205 60.643 61.300 -0.754 0.000 1.277 108 I CB -0.177 37.565 38.000 -0.430 0.000 1.434 108 I HN 0.501 nan 8.210 nan 0.000 0.498 109 D N 5.876 125.451 120.400 -1.375 0.000 2.312 109 D HA 0.380 5.021 4.640 0.002 0.000 0.248 109 D C -0.599 175.166 176.300 -0.891 0.000 1.086 109 D CA 0.094 53.375 54.000 -1.198 0.000 0.948 109 D CB 0.775 41.142 40.800 -0.723 0.000 1.162 109 D HN 0.444 nan 8.370 nan 0.000 0.446 110 H N -0.829 118.122 119.070 -0.199 0.000 2.928 110 H HA 0.193 4.750 4.556 0.002 0.000 0.371 110 H C 0.010 175.302 175.328 -0.060 0.000 1.186 110 H CA -0.722 55.263 56.048 -0.105 0.000 1.134 110 H CB 1.524 31.251 29.762 -0.059 0.000 1.824 110 H HN 0.290 nan 8.280 nan 0.000 0.554 111 D N -0.500 119.940 120.400 0.066 0.000 2.371 111 D HA -0.121 4.520 4.640 0.002 0.000 0.221 111 D C 0.384 176.687 176.300 0.005 0.000 0.986 111 D CA 0.489 54.498 54.000 0.016 0.000 0.899 111 D CB 0.058 40.856 40.800 -0.005 0.000 0.902 111 D HN 0.623 nan 8.370 nan 0.000 0.530 112 D N -0.770 119.639 120.400 0.016 0.000 2.593 112 D HA 0.054 4.695 4.640 0.002 0.000 0.241 112 D C -0.320 175.930 176.300 -0.084 0.000 1.257 112 D CA -0.488 53.478 54.000 -0.056 0.000 0.828 112 D CB -0.645 40.114 40.800 -0.069 0.000 1.049 112 D HN -0.161 nan 8.370 nan 0.000 0.490 113 T N 0.740 115.299 114.554 0.008 0.000 2.907 113 T HA 0.210 4.561 4.350 0.002 0.000 0.298 113 T C 0.242 174.930 174.700 -0.021 0.000 1.017 113 T CA -0.270 61.869 62.100 0.066 0.000 1.118 113 T CB 0.354 69.351 68.868 0.215 0.000 0.948 113 T HN -0.034 nan 8.240 nan 0.000 0.531 114 F N 2.204 122.135 119.950 -0.031 0.000 2.607 114 F HA 0.122 4.650 4.527 0.002 0.000 0.374 114 F C 1.684 177.451 175.800 -0.054 0.000 1.104 114 F CA -0.151 57.797 58.000 -0.087 0.000 1.296 114 F CB 0.603 39.488 39.000 -0.191 0.000 1.085 114 F HN 0.495 nan 8.300 nan 0.000 0.584 115 K N 1.328 121.796 120.400 0.114 0.000 2.063 115 K HA -0.155 4.166 4.320 0.002 0.000 0.208 115 K C 1.796 178.437 176.600 0.069 0.000 1.048 115 K CA 2.075 58.404 56.287 0.070 0.000 0.928 115 K CB -0.527 31.995 32.500 0.038 0.000 0.713 115 K HN 0.701 nan 8.250 nan 0.000 0.442 116 T N 1.135 115.723 114.554 0.057 0.000 2.788 116 T HA -0.118 4.234 4.350 0.002 0.000 0.268 116 T C 1.518 176.231 174.700 0.022 0.000 1.044 116 T CA 1.242 63.341 62.100 -0.002 0.000 1.139 116 T CB -0.238 68.562 68.868 -0.113 0.000 0.867 116 T HN 0.120 nan 8.240 nan 0.000 0.454 117 L N 1.509 122.743 121.223 0.020 0.000 2.056 117 L HA -0.020 4.321 4.340 0.002 0.000 0.207 117 L C 2.396 179.296 176.870 0.051 0.000 1.078 117 L CA 1.733 56.592 54.840 0.032 0.000 0.749 117 L CB -0.650 41.424 42.059 0.024 0.000 0.901 117 L HN 0.099 nan 8.230 nan 0.000 0.433 118 E N -0.060 120.178 120.200 0.063 0.000 2.070 118 E HA -0.239 4.112 4.350 0.002 0.000 0.197 118 E C 1.969 178.588 176.600 0.032 0.000 1.004 118 E CA 1.435 57.863 56.400 0.047 0.000 0.805 118 E CB -0.561 29.192 29.700 0.088 0.000 0.744 118 E HN 0.564 nan 8.360 nan 0.000 0.451 119 N N 0.522 119.256 118.700 0.057 0.000 2.104 119 N HA -0.155 4.586 4.740 0.002 0.000 0.190 119 N C 1.663 177.217 175.510 0.073 0.000 1.024 119 N CA 0.763 53.847 53.050 0.056 0.000 0.853 119 N CB -0.618 37.907 38.487 0.064 0.000 1.008 119 N HN 0.132 nan 8.380 nan 0.000 0.424 120 F N 1.503 121.432 119.950 -0.036 0.000 2.186 120 F HA 0.049 4.577 4.527 0.002 0.000 0.299 120 F C 2.059 177.864 175.800 0.009 0.000 1.090 120 F CA 0.730 58.721 58.000 -0.015 0.000 1.307 120 F CB -0.261 38.725 39.000 -0.024 0.000 1.019 120 F HN -0.069 nan 8.300 nan 0.000 0.489 121 I N 0.191 120.708 120.570 -0.089 0.000 2.226 121 I HA -0.289 3.882 4.170 0.002 0.000 0.245 121 I C 2.197 178.248 176.117 -0.110 0.000 1.100 121 I CA 1.678 62.898 61.300 -0.133 0.000 1.374 121 I CB -0.516 37.287 38.000 -0.329 0.000 1.057 121 I HN 0.169 nan 8.210 nan 0.000 0.413 122 E N 0.640 120.785 120.200 -0.091 0.000 2.072 122 E HA -0.234 4.117 4.350 0.002 0.000 0.191 122 E C 2.091 178.618 176.600 -0.122 0.000 0.985 122 E CA 1.240 57.597 56.400 -0.070 0.000 0.801 122 E CB -0.053 29.627 29.700 -0.034 0.000 0.750 122 E HN 0.494 nan 8.360 nan 0.000 0.452 123 E N -0.078 120.023 120.200 -0.165 0.000 2.077 123 E HA -0.159 4.192 4.350 0.002 0.000 0.193 123 E C 2.264 178.671 176.600 -0.322 0.000 0.989 123 E CA 1.781 58.058 56.400 -0.205 0.000 0.800 123 E CB -0.081 29.520 29.700 -0.164 0.000 0.746 123 E HN 0.350 nan 8.360 nan 0.000 0.452 124 T N -1.734 112.551 114.554 -0.449 0.000 2.904 124 T HA -0.016 4.335 4.350 0.002 0.000 0.267 124 T C 2.086 176.615 174.700 -0.286 0.000 1.059 124 T CA 0.997 62.820 62.100 -0.462 0.000 1.137 124 T CB -0.098 68.505 68.868 -0.442 0.000 0.879 124 T HN -0.095 nan 8.240 nan 0.000 0.467 125 S N 1.656 117.242 115.700 -0.190 0.000 2.368 125 S HA 0.082 4.553 4.470 0.002 0.000 0.225 125 S C 1.922 176.448 174.600 -0.124 0.000 1.030 125 S CA 1.043 59.168 58.200 -0.125 0.000 0.999 125 S CB -0.524 62.639 63.200 -0.062 0.000 0.844 125 S HN 0.423 nan 8.310 nan 0.000 0.459 126 L N 0.721 121.855 121.223 -0.149 0.000 2.072 126 L HA -0.028 4.314 4.340 0.002 0.000 0.205 126 L C 2.714 179.468 176.870 -0.193 0.000 1.079 126 L CA 1.110 55.868 54.840 -0.136 0.000 0.752 126 L CB -0.390 41.596 42.059 -0.122 0.000 0.906 126 L HN 0.239 nan 8.230 nan 0.000 0.436 127 R N -0.347 119.954 120.500 -0.332 0.000 2.081 127 R HA -0.196 4.145 4.340 0.002 0.000 0.235 127 R C 1.508 177.553 176.300 -0.425 0.000 1.131 127 R CA 1.719 57.535 56.100 -0.474 0.000 0.960 127 R CB -0.069 29.742 30.300 -0.815 0.000 0.856 127 R HN 0.272 nan 8.270 nan 0.000 0.436 128 Y N -0.057 120.156 120.300 -0.146 0.000 2.485 128 Y HA 0.336 4.887 4.550 0.002 0.000 0.260 128 Y C 0.372 176.203 175.900 -0.115 0.000 1.173 128 Y CA -0.365 57.651 58.100 -0.140 0.000 1.252 128 Y CB 0.536 38.872 38.460 -0.208 0.000 1.123 128 Y HN -0.060 nan 8.280 nan 0.000 0.524 129 S N 0.881 116.578 115.700 -0.004 0.000 3.706 129 S HA -0.176 4.295 4.470 0.002 0.000 0.363 129 S C 0.040 174.638 174.600 -0.003 0.000 0.999 129 S CA 0.115 58.312 58.200 -0.005 0.000 1.143 129 S CB -1.920 61.285 63.200 0.009 0.000 0.902 129 S HN 0.339 nan 8.310 nan 0.000 0.476 130 L N 0.620 121.827 121.223 -0.025 0.000 2.436 130 L HA 0.370 4.711 4.340 0.002 0.000 0.265 130 L C 0.775 177.645 176.870 -0.001 0.000 1.168 130 L CA -0.262 54.555 54.840 -0.039 0.000 0.815 130 L CB 0.775 42.774 42.059 -0.100 0.000 1.109 130 L HN 0.164 nan 8.230 nan 0.000 0.462 131 S N 2.785 118.497 115.700 0.019 0.000 2.488 131 S HA 0.344 4.815 4.470 0.002 0.000 0.310 131 S C -0.443 174.212 174.600 0.092 0.000 1.093 131 S CA -0.486 57.750 58.200 0.060 0.000 1.129 131 S CB 0.541 63.781 63.200 0.067 0.000 0.989 131 S HN 0.295 nan 8.310 nan 0.000 0.479 132 L N 4.866 126.154 121.223 0.108 0.000 2.290 132 L HA 0.506 4.847 4.340 0.002 0.000 0.284 132 L C -0.829 176.184 176.870 0.237 0.000 1.078 132 L CA -0.363 54.568 54.840 0.152 0.000 0.815 132 L CB 0.263 42.390 42.059 0.114 0.000 1.162 132 L HN 0.604 nan 8.230 nan 0.000 0.435 133 Y N 4.493 124.888 120.300 0.157 0.000 2.341 133 Y HA 0.526 5.077 4.550 0.002 0.000 0.337 133 Y C -0.594 175.395 175.900 0.149 0.000 1.014 133 Y CA -0.431 57.797 58.100 0.213 0.000 1.111 133 Y CB 1.145 39.832 38.460 0.377 0.000 1.194 133 Y HN 0.689 nan 8.280 nan 0.000 0.462 134 E N 3.868 123.841 120.200 -0.379 0.000 2.187 134 E HA 0.297 4.648 4.350 0.002 0.000 0.268 134 E C -0.731 175.480 176.600 -0.649 0.000 0.896 134 E CA -0.898 55.313 56.400 -0.315 0.000 0.766 134 E CB 1.652 31.287 29.700 -0.109 0.000 1.142 134 E HN 0.777 nan 8.360 nan 0.000 0.408 135 S N 1.788 117.225 115.700 -0.438 0.000 2.596 135 S HA 0.009 4.481 4.470 0.002 0.000 0.260 135 S C 0.132 174.531 174.600 -0.336 0.000 1.336 135 S CA -0.649 57.347 58.200 -0.340 0.000 0.993 135 S CB 0.798 63.808 63.200 -0.316 0.000 0.923 135 S HN 0.504 nan 8.310 nan 0.000 0.567 136 D N 0.093 120.349 120.400 -0.241 0.000 2.339 136 D HA 0.229 4.870 4.640 0.002 0.000 0.241 136 D C 1.252 177.437 176.300 -0.192 0.000 1.183 136 D CA -0.821 53.065 54.000 -0.190 0.000 0.859 136 D CB 0.974 41.697 40.800 -0.128 0.000 1.067 136 D HN 0.642 nan 8.370 nan 0.000 0.484 137 R N 2.259 122.649 120.500 -0.184 0.000 2.189 137 R HA -0.014 4.327 4.340 0.002 0.000 0.223 137 R C 0.465 176.706 176.300 -0.098 0.000 1.092 137 R CA 1.027 57.030 56.100 -0.161 0.000 0.989 137 R CB -0.075 30.155 30.300 -0.115 0.000 0.876 137 R HN 0.171 nan 8.270 nan 0.000 0.457 138 D N 0.352 120.702 120.400 -0.083 0.000 2.328 138 D HA 0.079 4.721 4.640 0.002 0.000 0.221 138 D C -0.406 175.861 176.300 -0.055 0.000 1.072 138 D CA 0.373 54.339 54.000 -0.057 0.000 0.850 138 D CB 0.259 41.031 40.800 -0.047 0.000 0.922 138 D HN 0.274 nan 8.370 nan 0.000 0.516 139 K N 0.434 120.792 120.400 -0.070 0.000 2.185 139 K HA 0.271 4.592 4.320 0.002 0.000 0.269 139 K C -0.592 175.975 176.600 -0.055 0.000 0.987 139 K CA -0.545 55.706 56.287 -0.060 0.000 0.865 139 K CB 2.330 34.789 32.500 -0.068 0.000 1.090 139 K HN -0.076 nan 8.250 nan 0.000 0.450 140 C N 5.347 124.625 119.300 -0.037 0.000 2.383 140 C HA 0.189 4.651 4.460 0.002 0.000 0.350 140 C C -0.270 174.703 174.990 -0.030 0.000 1.173 140 C CA 0.035 59.038 59.018 -0.026 0.000 1.645 140 C CB -1.746 25.984 27.740 -0.016 0.000 2.221 140 C HN 0.914 nan 8.230 nan 0.000 0.528 141 E N 3.305 123.484 120.200 -0.035 0.000 2.407 141 E HA 0.516 4.867 4.350 0.002 0.000 0.279 141 E C -0.696 175.881 176.600 -0.038 0.000 1.012 141 E CA -0.643 55.731 56.400 -0.044 0.000 0.800 141 E CB 1.096 30.758 29.700 -0.064 0.000 1.276 141 E HN 0.491 nan 8.360 nan 0.000 0.452 142 T N -1.157 113.369 114.554 -0.046 0.000 2.816 142 T HA 0.160 4.511 4.350 0.002 0.000 0.282 142 T C 1.230 175.879 174.700 -0.084 0.000 0.993 142 T CA -0.386 61.690 62.100 -0.041 0.000 0.994 142 T CB 1.000 69.838 68.868 -0.049 0.000 1.025 142 T HN 0.736 nan 8.240 nan 0.000 0.529 143 M N 1.028 120.597 119.600 -0.052 0.000 2.108 143 M HA -0.044 4.437 4.480 0.002 0.000 0.261 143 M C 2.369 178.464 176.300 -0.341 0.000 1.066 143 M CA 2.147 57.397 55.300 -0.085 0.000 1.107 143 M CB -0.859 31.807 32.600 0.109 0.000 1.356 143 M HN 0.900 nan 8.290 nan 0.000 0.406 144 A N 0.225 122.719 122.820 -0.542 0.000 1.908 144 A HA -0.226 4.095 4.320 0.002 0.000 0.218 144 A C 1.837 179.163 177.584 -0.429 0.000 1.181 144 A CA 2.141 53.608 52.037 -0.950 0.000 0.627 144 A CB -0.869 17.731 19.000 -0.668 0.000 0.818 144 A HN 0.702 nan 8.150 nan 0.000 0.445 145 E N -0.392 119.667 120.200 -0.236 0.000 2.077 145 E HA -0.079 4.272 4.350 0.002 0.000 0.193 145 E C 2.317 178.856 176.600 -0.100 0.000 0.989 145 E CA 0.922 57.246 56.400 -0.125 0.000 0.800 145 E CB -0.291 29.357 29.700 -0.087 0.000 0.746 145 E HN 0.622 nan 8.360 nan 0.000 0.452 146 A N 0.554 123.285 122.820 -0.148 0.000 1.933 146 A HA -0.165 4.156 4.320 0.002 0.000 0.218 146 A C 1.837 179.342 177.584 -0.132 0.000 1.175 146 A CA 1.114 53.054 52.037 -0.162 0.000 0.628 146 A CB -0.623 18.206 19.000 -0.285 0.000 0.814 146 A HN 0.180 nan 8.150 nan 0.000 0.444 147 F N -0.212 119.646 119.950 -0.153 0.000 2.259 147 F HA -0.029 4.499 4.527 0.002 0.000 0.298 147 F C 2.299 178.168 175.800 0.116 0.000 1.088 147 F CA 1.469 59.458 58.000 -0.018 0.000 1.358 147 F CB -0.174 38.733 39.000 -0.156 0.000 1.040 147 F HN 0.319 nan 8.300 nan 0.000 0.505 148 E N 0.109 120.406 120.200 0.163 0.000 2.077 148 E HA -0.158 4.193 4.350 0.002 0.000 0.193 148 E C 2.056 178.725 176.600 0.115 0.000 0.989 148 E CA 2.109 58.588 56.400 0.133 0.000 0.800 148 E CB -0.609 29.118 29.700 0.045 0.000 0.746 148 E HN 0.217 nan 8.360 nan 0.000 0.452 149 T N 0.366 114.974 114.554 0.091 0.000 2.746 149 T HA -0.127 4.224 4.350 0.002 0.000 0.267 149 T C 1.467 176.218 174.700 0.084 0.000 1.039 149 T CA 1.244 63.392 62.100 0.079 0.000 1.142 149 T CB -0.591 68.327 68.868 0.084 0.000 0.866 149 T HN 0.303 nan 8.240 nan 0.000 0.444 150 F N 1.698 121.627 119.950 -0.035 0.000 2.126 150 F HA -0.089 4.439 4.527 0.002 0.000 0.299 150 F C 1.927 177.722 175.800 -0.008 0.000 1.096 150 F CA 1.057 58.953 58.000 -0.175 0.000 1.255 150 F CB -0.394 38.483 39.000 -0.205 0.000 0.997 150 F HN 0.011 nan 8.300 nan 0.000 0.479 151 L N 0.320 121.555 121.223 0.021 0.000 2.201 151 L HA -0.182 4.159 4.340 0.002 0.000 0.212 151 L C 2.285 179.089 176.870 -0.111 0.000 1.105 151 L CA 1.586 56.395 54.840 -0.051 0.000 0.775 151 L CB -1.266 40.909 42.059 0.194 0.000 0.913 151 L HN 0.383 nan 8.230 nan 0.000 0.440 152 Q N -1.220 118.528 119.800 -0.087 0.000 2.124 152 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 152 Q C 2.205 178.079 176.000 -0.211 0.000 0.977 152 Q CA 1.221 56.961 55.803 -0.104 0.000 0.850 152 Q CB 0.032 28.734 28.738 -0.060 0.000 0.901 152 Q HN 0.347 nan 8.270 nan 0.000 0.429 153 V N -0.433 119.273 119.914 -0.346 0.000 2.453 153 V HA -0.125 3.996 4.120 0.002 0.000 0.247 153 V C 0.516 176.094 176.094 -0.859 0.000 1.048 153 V CA 1.257 63.188 62.300 -0.615 0.000 1.049 153 V CB -0.091 31.291 31.823 -0.735 0.000 0.672 153 V HN 0.205 nan 8.190 nan 0.000 0.457 154 F N 0.876 120.523 119.950 -0.506 0.000 2.471 154 F HA 0.396 4.924 4.527 0.002 0.000 0.318 154 F C -1.631 173.988 175.800 -0.302 0.000 1.308 154 F CA -2.071 55.659 58.000 -0.449 0.000 1.162 154 F CB 0.811 39.382 39.000 -0.715 0.000 1.383 154 F HN 0.064 nan 8.300 nan 0.000 0.552 155 P HA -0.161 nan 4.420 nan 0.000 0.230 155 P C 1.070 178.392 177.300 0.037 0.000 1.158 155 P CA 1.070 64.162 63.100 -0.014 0.000 0.769 155 P CB 0.234 31.919 31.700 -0.025 0.000 0.807 156 E N -0.102 120.128 120.200 0.051 0.000 2.427 156 E HA -0.026 4.325 4.350 0.002 0.000 0.196 156 E C -0.047 176.611 176.600 0.097 0.000 1.028 156 E CA 0.450 56.897 56.400 0.078 0.000 0.864 156 E CB -1.302 28.447 29.700 0.081 0.000 0.813 156 E HN 0.060 nan 8.360 nan 0.000 0.514 157 T N 2.420 117.023 114.554 0.081 0.000 2.853 157 T HA 0.104 4.455 4.350 0.002 0.000 0.298 157 T C 0.738 175.510 174.700 0.120 0.000 0.978 157 T CA -0.109 62.039 62.100 0.080 0.000 1.152 157 T CB 1.081 69.986 68.868 0.062 0.000 0.914 157 T HN 0.015 nan 8.240 nan 0.000 0.539 158 K N 0.888 121.360 120.400 0.120 0.000 2.399 158 K HA 0.462 4.783 4.320 0.002 0.000 0.196 158 K C 0.470 177.098 176.600 0.047 0.000 1.103 158 K CA 0.110 56.498 56.287 0.168 0.000 0.986 158 K CB 0.938 33.618 32.500 0.300 0.000 0.952 158 K HN 0.662 nan 8.250 nan 0.000 0.541 159 A N 0.936 123.687 122.820 -0.114 0.000 2.574 159 A HA 0.738 5.059 4.320 0.002 0.000 0.297 159 A C -1.366 176.052 177.584 -0.277 0.000 1.062 159 A CA -0.648 51.238 52.037 -0.251 0.000 0.686 159 A CB 1.304 19.875 19.000 -0.714 0.000 1.285 159 A HN 0.055 nan 8.150 nan 0.000 0.403 160 I N 1.663 122.055 120.570 -0.298 0.000 2.533 160 I HA 0.351 4.522 4.170 0.002 0.000 0.290 160 I C -0.684 175.258 176.117 -0.292 0.000 1.056 160 I CA -1.056 60.013 61.300 -0.386 0.000 1.057 160 I CB 2.144 39.713 38.000 -0.718 0.000 1.240 160 I HN 0.368 nan 8.210 nan 0.000 0.423 161 V N 7.078 126.757 119.914 -0.393 0.000 2.488 161 V HA 0.339 4.460 4.120 0.002 0.000 0.277 161 V C 0.120 175.857 176.094 -0.595 0.000 1.046 161 V CA 0.002 61.982 62.300 -0.532 0.000 0.986 161 V CB 1.066 32.382 31.823 -0.844 0.000 0.989 161 V HN 0.433 nan 8.190 nan 0.000 0.475 162 I N 3.684 124.011 120.570 -0.406 0.000 2.447 162 I HA 0.448 4.619 4.170 0.002 0.000 0.287 162 I C 0.772 176.739 176.117 -0.251 0.000 1.023 162 I CA -0.450 60.681 61.300 -0.281 0.000 1.083 162 I CB 1.925 39.826 38.000 -0.165 0.000 1.245 162 I HN 0.698 nan 8.210 nan 0.000 0.434 163 G N 7.589 116.266 108.800 -0.205 0.000 2.621 163 G HA2 0.526 4.487 3.960 0.002 0.000 0.306 163 G HA3 0.526 4.487 3.960 0.002 0.000 0.306 163 G C -0.687 174.153 174.900 -0.099 0.000 0.893 163 G CA -0.006 45.007 45.100 -0.145 0.000 1.486 163 G HN 0.553 nan 8.290 nan 0.000 0.477 164 I N 1.281 121.777 120.570 -0.122 0.000 2.802 164 I HA 0.601 4.772 4.170 0.002 0.000 0.298 164 I C -0.671 175.366 176.117 -0.134 0.000 1.176 164 I CA -1.281 59.966 61.300 -0.089 0.000 1.025 164 I CB 2.118 40.087 38.000 -0.053 0.000 1.243 164 I HN 0.356 nan 8.210 nan 0.000 0.424 165 R N 4.653 125.090 120.500 -0.104 0.000 2.787 165 R HA 0.424 4.766 4.340 0.002 0.000 0.271 165 R C 0.447 176.703 176.300 -0.073 0.000 0.993 165 R CA -0.891 55.142 56.100 -0.113 0.000 0.993 165 R CB 1.038 31.304 30.300 -0.056 0.000 1.155 165 R HN 0.632 nan 8.270 nan 0.000 0.486 166 H N 0.625 119.690 119.070 -0.009 0.000 2.422 166 H HA -0.105 4.452 4.556 0.002 0.000 0.298 166 H C 1.703 177.009 175.328 -0.037 0.000 1.098 166 H CA 2.255 58.291 56.048 -0.021 0.000 1.315 166 H CB 0.085 29.838 29.762 -0.013 0.000 1.382 166 H HN 0.672 nan 8.280 nan 0.000 0.523 167 T N -1.635 112.972 114.554 0.088 0.000 3.118 167 T HA -0.031 4.320 4.350 0.002 0.000 0.260 167 T C 0.576 175.274 174.700 -0.003 0.000 1.139 167 T CA -0.097 62.021 62.100 0.030 0.000 1.085 167 T CB 0.105 68.987 68.868 0.023 0.000 0.934 167 T HN 0.014 nan 8.240 nan 0.000 0.518 168 D N 3.002 123.400 120.400 -0.004 0.000 2.357 168 D HA 0.287 4.928 4.640 0.002 0.000 0.242 168 D C -2.445 173.815 176.300 -0.067 0.000 1.153 168 D CA -1.848 52.140 54.000 -0.021 0.000 0.918 168 D CB 0.554 41.355 40.800 0.002 0.000 1.181 168 D HN 0.138 nan 8.370 nan 0.000 0.435 169 P HA -0.034 nan 4.420 nan 0.000 0.265 169 P C -0.130 176.970 177.300 -0.333 0.000 1.187 169 P CA 0.109 62.963 63.100 -0.410 0.000 0.766 169 P CB 0.059 31.453 31.700 -0.510 0.000 0.820 170 F N 0.381 120.351 119.950 0.033 0.000 3.034 170 F HA -0.192 4.335 4.527 0.001 0.000 0.286 170 F C 1.475 177.288 175.800 0.022 0.000 0.804 170 F CA 1.112 59.133 58.000 0.034 0.000 1.161 170 F CB -2.597 36.425 39.000 0.037 0.000 1.317 170 F HN 0.488 nan 8.300 nan 0.000 0.453 171 G N -0.656 108.195 108.800 0.086 0.000 2.986 171 G HA2 0.041 4.002 3.960 0.002 0.000 0.213 171 G HA3 0.041 4.002 3.960 0.002 0.000 0.213 171 G C 1.192 176.179 174.900 0.146 0.000 1.156 171 G CA 0.527 45.682 45.100 0.093 0.000 0.763 171 G HN 0.513 nan 8.290 nan 0.000 0.547 172 E N 0.394 120.594 120.200 0.001 0.000 2.047 172 E HA -0.116 4.235 4.350 0.002 0.000 0.191 172 E C 0.437 176.881 176.600 -0.260 0.000 0.987 172 E CA 0.592 56.869 56.400 -0.206 0.000 0.799 172 E CB -0.055 29.362 29.700 -0.471 0.000 0.752 172 E HN 0.608 nan 8.360 nan 0.000 0.449 173 H N -0.100 119.025 119.070 0.093 0.000 2.498 173 H HA 0.329 4.886 4.556 0.002 0.000 0.239 173 H C -0.858 174.510 175.328 0.066 0.000 1.586 173 H CA -0.433 55.651 56.048 0.061 0.000 1.164 173 H CB 0.098 29.880 29.762 0.034 0.000 1.597 173 H HN -0.002 nan 8.280 nan 0.000 0.516 174 L N 0.630 121.970 121.223 0.195 0.000 2.354 174 L HA 0.556 4.897 4.340 0.002 0.000 0.264 174 L C -0.201 176.771 176.870 0.170 0.000 1.008 174 L CA -1.115 53.802 54.840 0.129 0.000 0.819 174 L CB 2.060 44.149 42.059 0.049 0.000 1.339 174 L HN 0.156 nan 8.230 nan 0.000 0.420 175 K N 1.193 121.641 120.400 0.080 0.000 2.444 175 K HA 0.411 4.732 4.320 0.002 0.000 0.252 175 K C -2.130 174.492 176.600 0.036 0.000 0.993 175 K CA -1.756 54.581 56.287 0.083 0.000 0.847 175 K CB 2.204 34.751 32.500 0.077 0.000 1.340 175 K HN 0.074 nan 8.250 nan 0.000 0.446 176 P HA -0.033 nan 4.420 nan 0.000 0.218 176 P C 0.005 177.319 177.300 0.023 0.000 1.148 176 P CA 1.138 64.254 63.100 0.026 0.000 0.822 176 P CB 0.324 32.049 31.700 0.042 0.000 0.784 177 I N -0.343 120.264 120.570 0.061 0.000 2.447 177 I HA 0.405 4.577 4.170 0.002 0.000 0.287 177 I C -0.430 175.781 176.117 0.156 0.000 1.023 177 I CA -0.575 60.791 61.300 0.110 0.000 1.083 177 I CB 1.529 39.624 38.000 0.158 0.000 1.245 177 I HN -0.071 nan 8.210 nan 0.000 0.434 178 Q N 5.313 125.202 119.800 0.149 0.000 2.313 178 Q HA 0.313 4.654 4.340 0.002 0.000 0.255 178 Q C -1.306 174.617 176.000 -0.129 0.000 0.944 178 Q CA -0.687 55.132 55.803 0.027 0.000 0.881 178 Q CB 2.557 31.266 28.738 -0.048 0.000 1.375 178 Q HN 0.549 nan 8.270 nan 0.000 0.422 179 K N 1.433 121.660 120.400 -0.288 0.000 2.380 179 K HA 0.114 4.435 4.320 0.002 0.000 0.267 179 K C 0.276 176.597 176.600 -0.464 0.000 0.990 179 K CA 0.526 56.505 56.287 -0.513 0.000 0.946 179 K CB 0.446 32.627 32.500 -0.532 0.000 0.937 179 K HN 0.706 nan 8.250 nan 0.000 0.491 180 T N -0.361 113.823 114.554 -0.616 0.000 2.802 180 T HA 0.025 4.376 4.350 0.002 0.000 0.305 180 T C 0.205 174.592 174.700 -0.521 0.000 1.053 180 T CA -0.962 60.680 62.100 -0.762 0.000 1.058 180 T CB 0.442 68.707 68.868 -1.004 0.000 0.988 180 T HN 0.340 nan 8.240 nan 0.000 0.539 181 D N 0.243 120.299 120.400 -0.574 0.000 2.390 181 D HA 0.299 4.940 4.640 0.002 0.000 0.236 181 D C 1.412 177.638 176.300 -0.123 0.000 1.189 181 D CA 0.184 54.004 54.000 -0.300 0.000 0.887 181 D CB 0.335 40.985 40.800 -0.250 0.000 1.198 181 D HN 0.722 nan 8.370 nan 0.000 0.444 182 A N 2.033 124.817 122.820 -0.061 0.000 2.019 182 A HA -0.205 4.116 4.320 0.002 0.000 0.219 182 A C 1.412 179.021 177.584 0.040 0.000 1.164 182 A CA 1.320 53.345 52.037 -0.021 0.000 0.644 182 A CB -0.454 18.532 19.000 -0.022 0.000 0.805 182 A HN 0.623 nan 8.150 nan 0.000 0.449 183 N N -1.956 116.809 118.700 0.107 0.000 2.270 183 N HA 0.034 4.775 4.740 0.002 0.000 0.198 183 N C -0.286 175.327 175.510 0.172 0.000 1.117 183 N CA -0.304 52.818 53.050 0.120 0.000 0.845 183 N CB -0.257 38.284 38.487 0.091 0.000 0.980 183 N HN 0.494 nan 8.380 nan 0.000 0.486 184 W N 1.944 123.183 121.300 -0.101 0.000 2.390 184 W HA 0.529 5.189 4.660 0.001 0.000 0.362 184 W C -1.753 174.720 176.519 -0.077 0.000 1.206 184 W CA -1.762 55.522 57.345 -0.102 0.000 1.355 184 W CB 0.009 29.303 29.460 -0.278 0.000 1.278 184 W HN -0.166 nan 8.180 nan 0.000 0.653 185 P HA -0.091 nan 4.420 nan 0.000 0.269 185 P C -0.447 176.911 177.300 0.095 0.000 1.217 185 P CA 0.133 63.365 63.100 0.221 0.000 0.783 185 P CB 0.712 32.657 31.700 0.408 0.000 0.898 186 D N 1.840 122.294 120.400 0.090 0.000 2.352 186 D HA 0.312 4.953 4.640 0.002 0.000 0.245 186 D C -0.702 175.653 176.300 0.091 0.000 1.224 186 D CA -0.123 53.868 54.000 -0.016 0.000 0.879 186 D CB -0.871 39.939 40.800 0.017 0.000 1.057 186 D HN 0.258 nan 8.370 nan 0.000 0.491 187 F N 1.288 121.208 119.950 -0.050 0.000 2.685 187 F HA 0.507 5.036 4.527 0.002 0.000 0.315 187 F C -1.503 174.174 175.800 -0.205 0.000 1.126 187 F CA -1.497 56.464 58.000 -0.066 0.000 0.950 187 F CB 0.784 39.780 39.000 -0.008 0.000 1.360 187 F HN -0.055 nan 8.300 nan 0.000 0.469 188 Y N 1.828 122.146 120.300 0.029 0.000 2.336 188 Y HA 0.465 5.016 4.550 0.002 0.000 0.335 188 Y C 0.488 176.339 175.900 -0.082 0.000 1.046 188 Y CA -0.293 57.708 58.100 -0.165 0.000 1.198 188 Y CB 0.931 39.118 38.460 -0.455 0.000 1.182 188 Y HN 0.371 nan 8.280 nan 0.000 0.502 189 R N 4.436 124.930 120.500 -0.010 0.000 2.389 189 R HA 0.353 4.694 4.340 0.002 0.000 0.295 189 R C -1.154 175.095 176.300 -0.085 0.000 1.075 189 R CA -0.315 55.758 56.100 -0.045 0.000 1.005 189 R CB 0.425 30.620 30.300 -0.174 0.000 0.987 189 R HN 0.587 nan 8.270 nan 0.000 0.452 190 L N 3.775 124.917 121.223 -0.134 0.000 2.294 190 L HA 0.310 4.651 4.340 0.002 0.000 0.283 190 L C -0.125 176.662 176.870 -0.139 0.000 1.015 190 L CA -0.256 54.502 54.840 -0.137 0.000 0.831 190 L CB 1.402 43.367 42.059 -0.157 0.000 1.217 190 L HN 0.506 nan 8.230 nan 0.000 0.420 191 Q N 4.587 124.327 119.800 -0.100 0.000 2.907 191 Q HA 0.260 4.601 4.340 0.002 0.000 0.262 191 Q C -2.040 173.916 176.000 -0.073 0.000 0.997 191 Q CA -1.471 54.263 55.803 -0.115 0.000 0.797 191 Q CB 1.818 30.487 28.738 -0.115 0.000 1.228 191 Q HN 0.372 nan 8.270 nan 0.000 0.466 192 P HA 0.028 nan 4.420 nan 0.000 0.261 192 P C 0.211 177.528 177.300 0.028 0.000 1.268 192 P CA 0.131 63.241 63.100 0.018 0.000 0.833 192 P CB 0.407 32.111 31.700 0.007 0.000 1.231 193 L N -1.303 119.838 121.223 -0.137 0.000 2.808 193 L HA 0.271 4.612 4.340 0.002 0.000 0.246 193 L C 1.541 178.268 176.870 -0.239 0.000 1.153 193 L CA 0.400 55.047 54.840 -0.321 0.000 0.956 193 L CB -0.516 41.280 42.059 -0.438 0.000 1.270 193 L HN -0.168 nan 8.230 nan 0.000 0.528 194 L N -0.270 120.860 121.223 -0.156 0.000 2.083 194 L HA -0.190 4.151 4.340 0.002 0.000 0.209 194 L C 2.313 179.099 176.870 -0.139 0.000 1.083 194 L CA 1.275 55.932 54.840 -0.305 0.000 0.752 194 L CB -0.675 41.046 42.059 -0.562 0.000 0.899 194 L HN 0.531 nan 8.230 nan 0.000 0.433 195 H N -3.081 116.046 119.070 0.094 0.000 2.547 195 H HA -0.040 4.517 4.556 0.002 0.000 0.266 195 H C 0.031 175.426 175.328 0.111 0.000 0.988 195 H CA -0.533 55.598 56.048 0.138 0.000 1.147 195 H CB -0.603 29.208 29.762 0.082 0.000 1.365 195 H HN 0.160 nan 8.280 nan 0.000 0.589 196 W N 3.157 124.172 121.300 -0.475 0.000 2.190 196 W HA 0.199 4.860 4.660 0.002 0.000 0.330 196 W C 0.411 176.842 176.519 -0.147 0.000 1.299 196 W CA -0.195 56.972 57.345 -0.296 0.000 1.215 196 W CB 0.437 29.690 29.460 -0.344 0.000 1.147 196 W HN 0.074 nan 8.180 nan 0.000 0.563 197 N N 2.269 121.001 118.700 0.054 0.000 2.477 197 N HA 0.158 4.899 4.740 0.002 0.000 0.284 197 N C 0.830 176.369 175.510 0.048 0.000 1.182 197 N CA -0.705 52.374 53.050 0.048 0.000 0.949 197 N CB 1.076 39.581 38.487 0.031 0.000 1.204 197 N HN 0.312 nan 8.380 nan 0.000 0.526 198 L N 1.955 123.184 121.223 0.011 0.000 2.043 198 L HA -0.155 4.186 4.340 0.002 0.000 0.212 198 L C 2.049 178.908 176.870 -0.017 0.000 1.075 198 L CA 1.946 56.734 54.840 -0.086 0.000 0.752 198 L CB -1.034 41.014 42.059 -0.018 0.000 0.891 198 L HN 0.739 nan 8.230 nan 0.000 0.432 199 A N -0.591 122.347 122.820 0.197 0.000 1.933 199 A HA -0.246 4.075 4.320 0.002 0.000 0.218 199 A C 2.028 179.800 177.584 0.313 0.000 1.175 199 A CA 2.008 54.304 52.037 0.431 0.000 0.628 199 A CB -1.002 18.239 19.000 0.402 0.000 0.814 199 A HN 0.712 nan 8.150 nan 0.000 0.444 200 N N 0.110 118.908 118.700 0.163 0.000 2.142 200 N HA -0.100 4.641 4.740 0.002 0.000 0.186 200 N C 1.505 177.187 175.510 0.288 0.000 1.023 200 N CA 1.370 54.489 53.050 0.114 0.000 0.852 200 N CB -0.218 38.157 38.487 -0.188 0.000 0.998 200 N HN 0.336 nan 8.380 nan 0.000 0.424 201 I N 0.426 121.134 120.570 0.231 0.000 2.127 201 I HA -0.266 3.905 4.170 0.002 0.000 0.241 201 I C 1.836 177.942 176.117 -0.018 0.000 1.075 201 I CA 1.523 62.858 61.300 0.059 0.000 1.334 201 I CB -1.225 36.611 38.000 -0.274 0.000 1.040 201 I HN 0.354 nan 8.210 nan 0.000 0.405 202 W N 0.677 121.891 121.300 -0.143 0.000 2.358 202 W HA -0.203 4.459 4.660 0.002 0.000 0.303 202 W C 3.088 179.257 176.519 -0.583 0.000 1.208 202 W CA 0.940 58.011 57.345 -0.456 0.000 1.274 202 W CB -0.668 28.346 29.460 -0.743 0.000 1.138 202 W HN 0.051 nan 8.180 nan 0.000 0.515 203 S N 0.315 115.874 115.700 -0.234 0.000 2.353 203 S HA -0.272 4.199 4.470 0.002 0.000 0.222 203 S C 1.749 176.512 174.600 0.272 0.000 1.035 203 S CA 1.653 59.899 58.200 0.076 0.000 1.025 203 S CB -0.687 62.769 63.200 0.427 0.000 0.902 203 S HN 0.240 nan 8.310 nan 0.000 0.440 204 F N 1.348 121.332 119.950 0.056 0.000 2.113 204 F HA 0.068 4.596 4.527 0.002 0.000 0.297 204 F C 1.884 177.728 175.800 0.072 0.000 1.103 204 F CA 1.146 59.117 58.000 -0.048 0.000 1.248 204 F CB -0.585 38.369 39.000 -0.077 0.000 0.999 204 F HN 0.262 nan 8.300 nan 0.000 0.475 205 L N 0.227 121.495 121.223 0.075 0.000 2.046 205 L HA -0.172 4.169 4.340 0.002 0.000 0.208 205 L C 2.156 178.969 176.870 -0.094 0.000 1.077 205 L CA 1.727 56.551 54.840 -0.026 0.000 0.747 205 L CB -0.933 41.157 42.059 0.051 0.000 0.896 205 L HN 0.203 nan 8.230 nan 0.000 0.432 206 L N -2.335 118.822 121.223 -0.110 0.000 2.056 206 L HA -0.257 4.084 4.340 0.002 0.000 0.207 206 L C 2.466 179.291 176.870 -0.075 0.000 1.078 206 L CA 1.408 56.133 54.840 -0.192 0.000 0.749 206 L CB -0.791 41.080 42.059 -0.314 0.000 0.901 206 L HN 0.296 nan 8.230 nan 0.000 0.433 207 Y N 0.940 121.211 120.300 -0.047 0.000 2.224 207 Y HA -0.303 4.248 4.550 0.002 0.000 0.289 207 Y C 2.894 178.752 175.900 -0.070 0.000 1.146 207 Y CA 1.440 59.556 58.100 0.027 0.000 1.182 207 Y CB -0.260 38.365 38.460 0.275 0.000 0.983 207 Y HN 0.282 nan 8.280 nan 0.000 0.524 208 S N 0.039 115.601 115.700 -0.230 0.000 2.419 208 S HA -0.239 4.232 4.470 0.002 0.000 0.233 208 S C 1.419 175.903 174.600 -0.192 0.000 1.016 208 S CA 1.155 59.168 58.200 -0.313 0.000 0.974 208 S CB -0.661 62.331 63.200 -0.347 0.000 0.786 208 S HN 0.707 nan 8.310 nan 0.000 0.492 209 N N 0.819 119.438 118.700 -0.135 0.000 2.741 209 N HA -0.144 4.597 4.740 0.002 0.000 0.251 209 N C -1.009 174.625 175.510 0.208 0.000 1.112 209 N CA 1.051 54.096 53.050 -0.008 0.000 0.750 209 N CB -1.500 36.932 38.487 -0.093 0.000 1.119 209 N HN 0.625 nan 8.380 nan 0.000 0.561 210 E N 0.200 120.488 120.200 0.147 0.000 2.349 210 E HA 0.339 4.690 4.350 0.002 0.000 0.265 210 E C -2.088 174.617 176.600 0.175 0.000 1.064 210 E CA -1.536 54.982 56.400 0.196 0.000 0.886 210 E CB 0.271 30.109 29.700 0.230 0.000 1.036 210 E HN 0.229 nan 8.360 nan 0.000 0.413 211 P HA 0.067 nan 4.420 nan 0.000 0.265 211 P C -0.309 177.222 177.300 0.384 0.000 1.193 211 P CA 0.372 63.615 63.100 0.238 0.000 0.765 211 P CB 0.284 32.120 31.700 0.225 0.000 0.823 212 I N -0.429 120.277 120.570 0.226 0.000 3.067 212 I HA 0.515 4.686 4.170 0.002 0.000 0.312 212 I C -0.455 175.318 176.117 -0.573 0.000 1.073 212 I CA -1.512 59.783 61.300 -0.008 0.000 1.016 212 I CB 1.805 39.881 38.000 0.128 0.000 1.227 212 I HN 0.247 nan 8.210 nan 0.000 0.456 213 C N 2.844 121.441 119.300 -1.172 0.000 2.648 213 C HA 0.067 4.528 4.460 0.002 0.000 0.406 213 C C 1.616 176.398 174.990 -0.347 0.000 1.406 213 C CA 0.233 58.651 59.018 -0.999 0.000 1.610 213 C CB -0.792 26.412 27.740 -0.893 0.000 2.451 213 C HN 0.973 nan 8.230 nan 0.000 0.608 214 E N 3.158 123.251 120.200 -0.178 0.000 2.418 214 E HA -0.060 4.291 4.350 0.002 0.000 0.197 214 E C 1.637 178.289 176.600 0.086 0.000 1.026 214 E CA 0.950 57.382 56.400 0.053 0.000 0.862 214 E CB -0.167 29.604 29.700 0.118 0.000 0.799 214 E HN 0.899 nan 8.360 nan 0.000 0.518 215 L N -0.333 120.766 121.223 -0.207 0.000 2.079 215 L HA -0.232 4.109 4.340 0.002 0.000 0.210 215 L C 1.703 178.607 176.870 0.056 0.000 1.081 215 L CA 1.165 55.857 54.840 -0.246 0.000 0.752 215 L CB -0.566 40.982 42.059 -0.851 0.000 0.896 215 L HN 0.264 nan 8.230 nan 0.000 0.433 216 Y N -0.312 120.097 120.300 0.182 0.000 2.256 216 Y HA -0.261 4.290 4.550 0.002 0.000 0.288 216 Y C 2.735 178.665 175.900 0.050 0.000 1.155 216 Y CA 1.184 59.430 58.100 0.243 0.000 1.203 216 Y CB -0.629 38.095 38.460 0.440 0.000 0.980 216 Y HN 0.098 nan 8.280 nan 0.000 0.530 217 R N -0.188 120.465 120.500 0.255 0.000 2.159 217 R HA -0.166 4.175 4.340 0.002 0.000 0.237 217 R C 1.039 177.214 176.300 -0.209 0.000 1.131 217 R CA 1.505 57.587 56.100 -0.030 0.000 0.982 217 R CB -0.948 29.433 30.300 0.135 0.000 0.868 217 R HN 0.431 nan 8.270 nan 0.000 0.453 218 Y N -1.492 118.814 120.300 0.010 0.000 2.461 218 Y HA 0.277 4.828 4.550 0.002 0.000 0.277 218 Y C 1.388 177.221 175.900 -0.113 0.000 1.182 218 Y CA 0.428 58.528 58.100 0.000 0.000 1.276 218 Y CB 0.940 39.450 38.460 0.084 0.000 1.087 218 Y HN 0.318 nan 8.280 nan 0.000 0.519 219 G N -0.928 107.851 108.800 -0.036 0.000 2.184 219 G HA2 -0.247 3.714 3.960 0.002 0.000 0.206 219 G HA3 -0.247 3.714 3.960 0.002 0.000 0.206 219 G C -0.041 174.727 174.900 -0.220 0.000 0.995 219 G CA -0.739 44.266 45.100 -0.158 0.000 0.651 219 G HN 0.134 nan 8.290 nan 0.000 0.511 220 F N 1.688 121.618 119.950 -0.032 0.000 2.471 220 F HA 0.460 4.988 4.527 0.002 0.000 0.353 220 F C 1.908 177.882 175.800 0.291 0.000 1.113 220 F CA 1.165 59.182 58.000 0.029 0.000 1.262 220 F CB 1.516 40.441 39.000 -0.124 0.000 1.146 220 F HN 0.094 nan 8.300 nan 0.000 0.578 221 T N -2.744 112.088 114.554 0.462 0.000 2.975 221 T HA 0.213 4.564 4.350 0.002 0.000 0.257 221 T C 0.303 175.279 174.700 0.460 0.000 1.003 221 T CA 0.023 62.447 62.100 0.539 0.000 0.932 221 T CB 0.246 69.357 68.868 0.405 0.000 1.087 221 T HN 0.425 nan 8.240 nan 0.000 0.512 222 S N 0.410 116.348 115.700 0.397 0.000 2.540 222 S HA 0.666 5.137 4.470 0.002 0.000 0.275 222 S C -1.578 173.168 174.600 0.243 0.000 1.123 222 S CA -0.898 57.477 58.200 0.291 0.000 0.907 222 S CB 1.150 64.467 63.200 0.196 0.000 1.081 222 S HN 0.376 nan 8.310 nan 0.000 0.476 223 L N 4.668 125.987 121.223 0.159 0.000 2.360 223 L HA 0.502 4.843 4.340 0.002 0.000 0.265 223 L C 1.129 178.092 176.870 0.156 0.000 1.066 223 L CA -0.620 54.242 54.840 0.037 0.000 0.929 223 L CB 0.502 42.479 42.059 -0.137 0.000 1.306 223 L HN 0.822 nan 8.230 nan 0.000 0.434 224 G N 2.178 111.107 108.800 0.215 0.000 2.666 224 G HA2 0.126 4.087 3.960 0.002 0.000 0.207 224 G HA3 0.126 4.087 3.960 0.002 0.000 0.207 224 G C -0.015 175.003 174.900 0.196 0.000 1.481 224 G CA -0.492 44.712 45.100 0.173 0.000 1.071 224 G HN 0.632 nan 8.290 nan 0.000 0.572 225 N N -1.548 117.196 118.700 0.074 0.000 2.434 225 N HA 0.230 4.971 4.740 0.002 0.000 0.266 225 N C 1.219 176.587 175.510 -0.238 0.000 1.223 225 N CA 0.144 53.155 53.050 -0.065 0.000 0.972 225 N CB 1.358 39.797 38.487 -0.080 0.000 1.207 225 N HN 0.562 nan 8.380 nan 0.000 0.525 226 V N -2.838 116.765 119.914 -0.518 0.000 2.626 226 V HA -0.146 3.975 4.120 0.002 0.000 0.252 226 V C 1.845 177.760 176.094 -0.299 0.000 1.067 226 V CA 1.771 63.619 62.300 -0.754 0.000 1.081 226 V CB -1.097 30.312 31.823 -0.691 0.000 0.686 226 V HN 0.849 nan 8.190 nan 0.000 0.468 227 E N 1.039 121.139 120.200 -0.167 0.000 2.216 227 E HA -0.177 4.174 4.350 0.002 0.000 0.192 227 E C 1.733 178.322 176.600 -0.018 0.000 0.988 227 E CA 1.581 57.935 56.400 -0.076 0.000 0.834 227 E CB -0.196 29.470 29.700 -0.057 0.000 0.772 227 E HN 0.803 nan 8.360 nan 0.000 0.479 228 E N 0.552 120.756 120.200 0.006 0.000 2.340 228 E HA 0.096 4.447 4.350 0.002 0.000 0.198 228 E C -0.027 176.641 176.600 0.113 0.000 0.961 228 E CA 0.220 56.651 56.400 0.052 0.000 0.905 228 E CB 0.668 30.398 29.700 0.051 0.000 0.884 228 E HN 0.059 nan 8.360 nan 0.000 0.491 229 T N 1.988 116.653 114.554 0.184 0.000 2.806 229 T HA 0.439 4.790 4.350 0.002 0.000 0.290 229 T C -0.117 174.827 174.700 0.408 0.000 0.966 229 T CA -0.050 62.248 62.100 0.331 0.000 1.060 229 T CB 0.962 70.136 68.868 0.509 0.000 0.927 229 T HN -0.036 nan 8.240 nan 0.000 0.485 230 L N 3.850 125.229 121.223 0.259 0.000 2.309 230 L HA 0.526 4.867 4.340 0.002 0.000 0.261 230 L C -2.385 174.243 176.870 -0.403 0.000 1.021 230 L CA -3.007 51.848 54.840 0.025 0.000 0.823 230 L CB 2.113 44.148 42.059 -0.040 0.000 1.366 230 L HN 0.338 nan 8.230 nan 0.000 0.423 231 P HA -0.035 nan 4.420 nan 0.000 0.268 231 P C -0.961 175.957 177.300 -0.636 0.000 1.208 231 P CA -0.173 62.137 63.100 -1.317 0.000 0.777 231 P CB 0.318 30.856 31.700 -1.937 0.000 0.875 232 N N 3.520 122.028 118.700 -0.320 0.000 2.475 232 N HA 0.030 4.771 4.740 0.002 0.000 0.267 232 N C -1.396 174.190 175.510 0.126 0.000 1.169 232 N CA -1.670 51.380 53.050 -0.001 0.000 0.947 232 N CB 0.446 39.010 38.487 0.128 0.000 1.061 232 N HN 0.238 nan 8.380 nan 0.000 0.466 233 P HA -0.104 nan 4.420 nan 0.000 0.223 233 P C 0.657 177.941 177.300 -0.028 0.000 1.151 233 P CA 1.181 64.323 63.100 0.070 0.000 0.787 233 P CB 0.125 31.782 31.700 -0.072 0.000 0.788 234 H N -0.377 118.763 119.070 0.117 0.000 2.545 234 H HA 0.101 4.658 4.556 0.002 0.000 0.282 234 H C 1.659 177.052 175.328 0.108 0.000 1.020 234 H CA 0.779 56.882 56.048 0.093 0.000 1.243 234 H CB -0.083 29.728 29.762 0.081 0.000 1.377 234 H HN 0.247 nan 8.280 nan 0.000 0.581 235 L N 0.496 121.873 121.223 0.257 0.000 2.667 235 L HA 0.146 4.488 4.340 0.002 0.000 0.232 235 L C 1.119 178.140 176.870 0.252 0.000 1.138 235 L CA -0.123 54.886 54.840 0.281 0.000 0.921 235 L CB 0.334 42.557 42.059 0.273 0.000 1.180 235 L HN -0.067 nan 8.230 nan 0.000 0.487 236 R N 2.106 122.645 120.500 0.065 0.000 2.537 236 R HA 0.114 4.455 4.340 0.002 0.000 0.280 236 R C -0.151 176.012 176.300 -0.227 0.000 1.058 236 R CA -0.088 55.787 56.100 -0.375 0.000 1.057 236 R CB 0.618 30.701 30.300 -0.362 0.000 0.973 236 R HN 0.056 nan 8.270 nan 0.000 0.438 237 K N 2.724 122.898 120.400 -0.378 0.000 2.298 237 K HA 0.074 4.395 4.320 0.002 0.000 0.280 237 K C -0.667 175.810 176.600 -0.206 0.000 1.032 237 K CA -0.123 55.990 56.287 -0.291 0.000 0.958 237 K CB 0.757 32.997 32.500 -0.433 0.000 0.978 237 K HN 0.506 nan 8.250 nan 0.000 0.472 238 D N 2.022 122.352 120.400 -0.115 0.000 2.931 238 D HA 0.087 4.728 4.640 0.002 0.000 0.215 238 D C 0.133 176.402 176.300 -0.051 0.000 1.297 238 D CA -0.462 53.487 54.000 -0.085 0.000 0.892 238 D CB 1.261 42.021 40.800 -0.066 0.000 1.642 238 D HN 0.301 nan 8.370 nan 0.000 0.560 239 K N 1.363 121.732 120.400 -0.052 0.000 2.160 239 K HA -0.107 4.215 4.320 0.002 0.000 0.206 239 K C 0.812 177.401 176.600 -0.018 0.000 1.047 239 K CA 1.145 57.411 56.287 -0.035 0.000 0.930 239 K CB 0.123 32.602 32.500 -0.036 0.000 0.720 239 K HN 0.336 nan 8.250 nan 0.000 0.450 240 N N -0.034 118.655 118.700 -0.018 0.000 2.214 240 N HA 0.055 4.796 4.740 0.002 0.000 0.214 240 N C -0.455 175.054 175.510 -0.002 0.000 1.132 240 N CA 0.101 53.146 53.050 -0.009 0.000 0.856 240 N CB 1.028 39.508 38.487 -0.012 0.000 1.020 240 N HN -0.092 nan 8.380 nan 0.000 0.509 241 S N 0.204 115.905 115.700 0.002 0.000 2.646 241 S HA 0.307 4.779 4.470 0.002 0.000 0.276 241 S C 0.315 174.929 174.600 0.024 0.000 1.222 241 S CA -0.385 57.824 58.200 0.015 0.000 1.014 241 S CB 1.427 64.642 63.200 0.024 0.000 0.991 241 S HN 0.065 nan 8.310 nan 0.000 0.533 242 T N 4.693 119.262 114.554 0.025 0.000 2.853 242 T HA 0.207 4.558 4.350 0.002 0.000 0.298 242 T C -2.222 172.500 174.700 0.037 0.000 0.978 242 T CA -0.653 61.462 62.100 0.026 0.000 1.152 242 T CB -0.081 68.798 68.868 0.018 0.000 0.914 242 T HN 0.337 nan 8.240 nan 0.000 0.539 243 P HA 0.118 nan 4.420 nan 0.000 0.265 243 P C -0.243 177.062 177.300 0.007 0.000 1.187 243 P CA -0.191 62.964 63.100 0.092 0.000 0.766 243 P CB 0.407 32.168 31.700 0.101 0.000 0.820 244 L N 2.894 124.025 121.223 -0.154 0.000 2.395 244 L HA 0.303 4.644 4.340 0.002 0.000 0.269 244 L C 0.932 177.773 176.870 -0.049 0.000 1.133 244 L CA -0.621 54.068 54.840 -0.251 0.000 0.812 244 L CB 0.438 42.114 42.059 -0.639 0.000 1.125 244 L HN 0.229 nan 8.230 nan 0.000 0.452 245 K N 2.437 122.845 120.400 0.014 0.000 2.123 245 K HA 0.471 4.792 4.320 0.002 0.000 0.259 245 K C -0.793 175.780 176.600 -0.045 0.000 0.960 245 K CA -0.937 55.374 56.287 0.039 0.000 0.872 245 K CB 2.283 34.775 32.500 -0.013 0.000 1.079 245 K HN 0.238 nan 8.250 nan 0.000 0.440 246 L N 2.775 123.935 121.223 -0.106 0.000 2.276 246 L HA 0.257 4.598 4.340 0.002 0.000 0.286 246 L C 0.628 177.301 176.870 -0.327 0.000 1.061 246 L CA 0.289 54.892 54.840 -0.394 0.000 0.807 246 L CB 0.490 42.382 42.059 -0.278 0.000 1.177 246 L HN 0.460 nan 8.230 nan 0.000 0.429 247 N N 3.865 122.222 118.700 -0.571 0.000 2.412 247 N HA 0.030 4.771 4.740 0.002 0.000 0.184 247 N C -0.253 174.757 175.510 -0.834 0.000 1.101 247 N CA 0.706 53.298 53.050 -0.763 0.000 0.881 247 N CB 0.242 38.120 38.487 -1.015 0.000 0.969 247 N HN 0.558 nan 8.380 nan 0.000 0.459 248 F N 0.224 120.180 119.950 0.011 0.000 2.805 248 F HA 0.294 4.822 4.527 0.002 0.000 0.317 248 F C 1.735 177.576 175.800 0.070 0.000 1.146 248 F CA -0.877 57.163 58.000 0.067 0.000 1.265 248 F CB -0.016 39.005 39.000 0.035 0.000 0.992 248 F HN -0.070 nan 8.300 nan 0.000 0.511 249 E N 0.350 120.635 120.200 0.142 0.000 2.058 249 E HA -0.270 4.081 4.350 0.002 0.000 0.194 249 E C 1.930 178.624 176.600 0.156 0.000 0.997 249 E CA 2.001 58.478 56.400 0.128 0.000 0.801 249 E CB -0.094 29.661 29.700 0.092 0.000 0.746 249 E HN 0.581 nan 8.360 nan 0.000 0.450 250 W N 1.383 122.722 121.300 0.066 0.000 2.355 250 W HA -0.171 4.490 4.660 0.002 0.000 0.309 250 W C 1.981 178.567 176.519 0.111 0.000 1.206 250 W CA 1.928 59.313 57.345 0.066 0.000 1.284 250 W CB 0.028 29.512 29.460 0.040 0.000 1.145 250 W HN 0.117 nan 8.180 nan 0.000 0.502 251 E N 0.208 120.684 120.200 0.460 0.000 2.085 251 E HA -0.232 4.119 4.350 0.002 0.000 0.194 251 E C 2.038 178.697 176.600 0.098 0.000 0.994 251 E CA 2.177 58.827 56.400 0.415 0.000 0.801 251 E CB -0.594 29.396 29.700 0.484 0.000 0.743 251 E HN 0.339 nan 8.360 nan 0.000 0.453 252 I N 0.722 121.314 120.570 0.036 0.000 2.252 252 I HA -0.227 3.944 4.170 0.002 0.000 0.245 252 I C 1.990 178.028 176.117 -0.133 0.000 1.102 252 I CA 1.194 62.455 61.300 -0.066 0.000 1.385 252 I CB -0.167 37.813 38.000 -0.035 0.000 1.064 252 I HN 0.099 nan 8.210 nan 0.000 0.414 253 E N 0.580 120.677 120.200 -0.172 0.000 2.274 253 E HA -0.132 4.219 4.350 0.002 0.000 0.194 253 E C 0.500 176.882 176.600 -0.363 0.000 0.996 253 E CA 0.839 57.101 56.400 -0.230 0.000 0.840 253 E CB -0.034 29.538 29.700 -0.213 0.000 0.772 253 E HN 0.533 nan 8.360 nan 0.000 0.491 254 N N 0.454 118.826 118.700 -0.547 0.000 2.351 254 N HA 0.042 4.784 4.740 0.002 0.000 0.254 254 N C -0.682 174.580 175.510 -0.413 0.000 1.241 254 N CA -0.263 52.399 53.050 -0.647 0.000 0.883 254 N CB 0.570 38.179 38.487 -1.464 0.000 1.202 254 N HN 0.072 nan 8.380 nan 0.000 0.512 255 R N -0.110 120.181 120.500 -0.349 0.000 2.784 255 R HA 0.017 4.358 4.340 0.002 0.000 0.266 255 R C -0.434 175.533 176.300 -0.555 0.000 1.044 255 R CA -0.324 55.492 56.100 -0.473 0.000 1.151 255 R CB 0.225 30.333 30.300 -0.320 0.000 1.037 255 R HN 0.117 nan 8.270 nan 0.000 0.478 256 Y N 1.697 121.424 120.300 -0.955 0.000 2.721 256 Y HA -0.027 4.524 4.550 0.002 0.000 0.329 256 Y C -0.272 175.304 175.900 -0.540 0.000 1.211 256 Y CA 0.607 58.288 58.100 -0.698 0.000 1.512 256 Y CB 0.603 38.653 38.460 -0.684 0.000 1.249 256 Y HN 0.467 nan 8.280 nan 0.000 0.549 257 K N 6.496 126.359 120.400 -0.894 0.000 2.276 257 K HA 0.177 4.498 4.320 0.002 0.000 0.285 257 K C -0.382 175.820 176.600 -0.662 0.000 1.062 257 K CA -0.610 55.300 56.287 -0.627 0.000 0.918 257 K CB 0.540 32.786 32.500 -0.423 0.000 1.055 257 K HN 0.673 nan 8.250 nan 0.000 0.477 258 H N 1.470 120.428 119.070 -0.187 0.000 2.490 258 H HA 0.150 4.708 4.556 0.002 0.000 0.354 258 H C 0.304 175.590 175.328 -0.071 0.000 1.365 258 H CA -0.288 55.726 56.048 -0.057 0.000 1.413 258 H CB 1.109 30.874 29.762 0.005 0.000 1.631 258 H HN 0.711 nan 8.280 nan 0.000 0.607 259 N N -0.850 117.932 118.700 0.137 0.000 3.201 259 N HA 0.021 4.762 4.740 0.002 0.000 0.344 259 N C 0.663 176.196 175.510 0.039 0.000 1.465 259 N CA -0.597 52.484 53.050 0.052 0.000 0.731 259 N CB 0.506 39.016 38.487 0.039 0.000 1.677 259 N HN 0.298 nan 8.380 nan 0.000 0.631 260 E N -0.301 119.910 120.200 0.018 0.000 2.110 260 E HA -0.058 4.293 4.350 0.002 0.000 0.193 260 E C 1.726 178.323 176.600 -0.004 0.000 0.988 260 E CA 0.966 57.368 56.400 0.003 0.000 0.804 260 E CB -0.623 29.078 29.700 0.002 0.000 0.745 260 E HN 0.401 nan 8.360 nan 0.000 0.458 261 V N 1.636 121.553 119.914 0.005 0.000 2.379 261 V HA -0.155 3.966 4.120 0.002 0.000 0.245 261 V C 2.445 178.526 176.094 -0.020 0.000 1.044 261 V CA 2.142 64.440 62.300 -0.004 0.000 1.036 261 V CB -0.781 31.046 31.823 0.008 0.000 0.664 261 V HN 0.440 nan 8.190 nan 0.000 0.453 262 T N -3.790 110.763 114.554 -0.003 0.000 3.086 262 T HA 0.126 4.477 4.350 0.002 0.000 0.250 262 T C 0.746 175.294 174.700 -0.253 0.000 1.074 262 T CA -0.335 61.734 62.100 -0.052 0.000 0.988 262 T CB -0.067 68.888 68.868 0.146 0.000 0.988 262 T HN 0.089 nan 8.240 nan 0.000 0.530 263 K N 2.446 122.757 120.400 -0.149 0.000 2.524 263 K HA 0.552 4.873 4.320 0.002 0.000 0.279 263 K C 0.144 176.609 176.600 -0.225 0.000 0.993 263 K CA 0.272 56.458 56.287 -0.168 0.000 1.030 263 K CB 0.432 32.892 32.500 -0.066 0.000 0.891 263 K HN 0.583 nan 8.250 nan 0.000 0.488 264 A N 2.825 125.503 122.820 -0.237 0.000 2.568 264 A HA 0.706 5.027 4.320 0.002 0.000 0.291 264 A C -1.307 176.234 177.584 -0.072 0.000 1.159 264 A CA -0.693 51.244 52.037 -0.167 0.000 0.679 264 A CB 1.487 20.353 19.000 -0.224 0.000 1.285 264 A HN 0.619 nan 8.150 nan 0.000 0.428 265 E N -0.106 120.075 120.200 -0.032 0.000 2.372 265 E HA 0.433 4.784 4.350 0.002 0.000 0.279 265 E C -2.909 173.716 176.600 0.042 0.000 0.946 265 E CA -1.724 54.682 56.400 0.010 0.000 0.769 265 E CB 2.315 32.019 29.700 0.006 0.000 1.230 265 E HN 0.404 nan 8.360 nan 0.000 0.442 266 P HA 0.150 nan 4.420 nan 0.000 0.269 266 P C -0.583 176.772 177.300 0.092 0.000 1.215 266 P CA 0.112 63.270 63.100 0.097 0.000 0.780 266 P CB 0.576 32.338 31.700 0.103 0.000 0.898 267 I N 3.827 124.467 120.570 0.116 0.000 2.354 267 I HA 0.278 4.449 4.170 0.002 0.000 0.292 267 I C -1.992 174.185 176.117 0.100 0.000 0.989 267 I CA -2.649 58.710 61.300 0.099 0.000 1.188 267 I CB 1.787 39.854 38.000 0.112 0.000 1.342 267 I HN 0.182 nan 8.210 nan 0.000 0.457 268 P HA 0.099 nan 4.420 nan 0.000 0.269 268 P C -0.141 177.189 177.300 0.050 0.000 1.215 268 P CA -0.151 63.002 63.100 0.089 0.000 0.780 268 P CB 0.592 32.338 31.700 0.076 0.000 0.898 269 I N -1.295 119.284 120.570 0.015 0.000 2.993 269 I HA 0.299 4.470 4.170 0.002 0.000 0.286 269 I C 0.416 176.501 176.117 -0.054 0.000 1.215 269 I CA -0.827 60.429 61.300 -0.074 0.000 1.393 269 I CB 0.061 37.914 38.000 -0.245 0.000 1.371 269 I HN 0.285 nan 8.210 nan 0.000 0.602 270 A N 3.300 126.091 122.820 -0.048 0.000 2.483 270 A HA -0.010 4.312 4.320 0.002 0.000 0.238 270 A C 0.951 178.514 177.584 -0.035 0.000 1.070 270 A CA 0.395 52.418 52.037 -0.023 0.000 0.770 270 A CB 0.120 19.117 19.000 -0.005 0.000 1.008 270 A HN 0.980 nan 8.150 nan 0.000 0.497 271 D N 0.621 121.010 120.400 -0.017 0.000 2.123 271 D HA -0.241 4.400 4.640 0.002 0.000 0.196 271 D C 1.853 178.142 176.300 -0.018 0.000 0.992 271 D CA 2.111 56.101 54.000 -0.017 0.000 0.833 271 D CB -0.015 40.783 40.800 -0.004 0.000 0.954 271 D HN 0.826 nan 8.370 nan 0.000 0.455 272 E N -0.357 119.837 120.200 -0.010 0.000 2.153 272 E HA -0.210 4.141 4.350 0.002 0.000 0.194 272 E C 1.223 177.823 176.600 -0.001 0.000 0.988 272 E CA 1.320 57.718 56.400 -0.005 0.000 0.811 272 E CB -0.208 29.489 29.700 -0.004 0.000 0.746 272 E HN 0.316 nan 8.360 nan 0.000 0.466 273 D N 0.813 121.209 120.400 -0.007 0.000 2.162 273 D HA -0.074 4.567 4.640 0.002 0.000 0.203 273 D C 1.992 178.253 176.300 -0.064 0.000 0.967 273 D CA 0.482 54.481 54.000 -0.002 0.000 0.840 273 D CB -0.140 40.644 40.800 -0.027 0.000 0.972 273 D HN 0.171 nan 8.370 nan 0.000 0.482 274 L N 0.750 121.906 121.223 -0.112 0.000 2.046 274 L HA -0.129 4.212 4.340 0.002 0.000 0.208 274 L C 2.169 179.016 176.870 -0.037 0.000 1.077 274 L CA 1.225 55.989 54.840 -0.127 0.000 0.747 274 L CB -0.373 41.625 42.059 -0.102 0.000 0.896 274 L HN -0.156 nan 8.230 nan 0.000 0.432 275 V N -0.231 119.674 119.914 -0.014 0.000 2.287 275 V HA -0.326 3.795 4.120 0.002 0.000 0.248 275 V C 2.590 178.688 176.094 0.006 0.000 1.053 275 V CA 2.126 64.428 62.300 0.004 0.000 1.027 275 V CB -0.672 31.154 31.823 0.005 0.000 0.646 275 V HN 0.466 nan 8.190 nan 0.000 0.447 276 K N -0.409 120.001 120.400 0.016 0.000 2.097 276 K HA -0.093 4.228 4.320 0.002 0.000 0.206 276 K C 2.013 178.637 176.600 0.040 0.000 1.049 276 K CA 1.499 57.806 56.287 0.034 0.000 0.933 276 K CB -0.261 32.286 32.500 0.078 0.000 0.717 276 K HN 0.415 nan 8.250 nan 0.000 0.442 277 I N 0.988 121.587 120.570 0.048 0.000 2.286 277 I HA -0.217 3.954 4.170 0.002 0.000 0.245 277 I C 1.973 178.123 176.117 0.054 0.000 1.104 277 I CA 1.250 62.587 61.300 0.061 0.000 1.397 277 I CB -0.121 37.916 38.000 0.062 0.000 1.072 277 I HN 0.155 nan 8.210 nan 0.000 0.417 278 E N 0.720 120.946 120.200 0.044 0.000 2.150 278 E HA -0.183 4.168 4.350 0.002 0.000 0.193 278 E C 1.658 178.244 176.600 -0.022 0.000 0.985 278 E CA 0.828 57.264 56.400 0.059 0.000 0.814 278 E CB -0.096 29.646 29.700 0.071 0.000 0.752 278 E HN 0.400 nan 8.360 nan 0.000 0.466 279 N N 0.577 119.219 118.700 -0.097 0.000 2.453 279 N HA -0.093 4.648 4.740 0.002 0.000 0.183 279 N C 1.539 176.726 175.510 -0.538 0.000 1.041 279 N CA 0.624 53.499 53.050 -0.291 0.000 0.900 279 N CB -0.016 38.386 38.487 -0.140 0.000 0.961 279 N HN 0.204 nan 8.380 nan 0.000 0.443 280 L N -0.313 120.759 121.223 -0.251 0.000 2.291 280 L HA -0.062 4.279 4.340 0.002 0.000 0.214 280 L C -0.004 176.791 176.870 -0.125 0.000 1.120 280 L CA 0.506 55.256 54.840 -0.150 0.000 0.799 280 L CB -0.567 41.514 42.059 0.037 0.000 0.925 280 L HN 0.282 nan 8.230 nan 0.000 0.446 281 H N -0.142 118.957 119.070 0.047 0.000 2.791 281 H HA -0.125 4.432 4.556 0.002 0.000 0.302 281 H C -0.186 175.137 175.328 -0.008 0.000 1.198 281 H CA 0.663 56.721 56.048 0.017 0.000 1.145 281 H CB -1.885 27.881 29.762 0.006 0.000 1.385 281 H HN 0.459 nan 8.280 nan 0.000 0.409 282 E N 0.174 120.422 120.200 0.080 0.000 2.383 282 E HA 0.462 4.813 4.350 0.002 0.000 0.275 282 E C -0.462 176.078 176.600 -0.100 0.000 0.918 282 E CA -0.708 55.654 56.400 -0.063 0.000 0.764 282 E CB 2.727 32.349 29.700 -0.130 0.000 1.252 282 E HN 0.140 nan 8.360 nan 0.000 0.449 283 D N -0.092 120.129 120.400 -0.297 0.000 2.340 283 D HA 0.515 5.157 4.640 0.002 0.000 0.240 283 D C -1.453 174.515 176.300 -0.552 0.000 1.001 283 D CA -0.293 53.559 54.000 -0.247 0.000 0.888 283 D CB 0.976 41.656 40.800 -0.201 0.000 1.310 283 D HN 0.232 nan 8.370 nan 0.000 0.474 284 Y N 0.650 120.826 120.300 -0.207 0.000 2.512 284 Y HA 0.373 4.924 4.550 0.002 0.000 0.348 284 Y C -0.413 175.299 175.900 -0.314 0.000 0.990 284 Y CA -1.042 56.930 58.100 -0.213 0.000 1.033 284 Y CB 1.152 39.518 38.460 -0.157 0.000 1.259 284 Y HN 0.279 nan 8.280 nan 0.000 0.461 285 Y N 3.603 123.781 120.300 -0.204 0.000 2.550 285 Y HA 0.094 4.645 4.550 0.002 0.000 0.343 285 Y C -1.809 173.872 175.900 -0.365 0.000 1.245 285 Y CA -1.329 56.511 58.100 -0.434 0.000 1.462 285 Y CB -0.085 37.976 38.460 -0.666 0.000 1.340 285 Y HN 0.314 nan 8.280 nan 0.000 0.604 286 P HA -0.012 nan 4.420 nan 0.000 0.272 286 P C 0.614 177.508 177.300 -0.676 0.000 1.240 286 P CA 0.163 62.826 63.100 -0.728 0.000 0.791 286 P CB 0.685 31.442 31.700 -1.573 0.000 0.978 287 G N 0.458 108.884 108.800 -0.623 0.000 2.462 287 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 287 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 287 G C 0.891 175.387 174.900 -0.673 0.000 1.121 287 G CA 0.312 45.235 45.100 -0.294 0.000 0.758 287 G HN 0.711 nan 8.290 nan 0.000 0.559 288 W N -1.126 119.482 121.300 -1.153 0.000 2.961 288 W HA 0.344 5.005 4.660 0.002 0.000 0.240 288 W C 1.026 177.305 176.519 -0.401 0.000 1.305 288 W CA -0.639 55.817 57.345 -1.481 0.000 1.465 288 W CB -0.556 28.188 29.460 -1.194 0.000 1.135 288 W HN 0.096 nan 8.180 nan 0.000 0.688 289 Y N 0.828 120.965 120.300 -0.272 0.000 2.546 289 Y HA 0.180 4.731 4.550 0.002 0.000 0.287 289 Y C 0.860 176.748 175.900 -0.019 0.000 1.158 289 Y CA -0.126 57.902 58.100 -0.120 0.000 1.307 289 Y CB -0.282 38.013 38.460 -0.275 0.000 1.036 289 Y HN -0.064 nan 8.280 nan 0.000 0.532 290 L N 0.311 121.651 121.223 0.196 0.000 2.282 290 L HA 0.334 4.675 4.340 0.002 0.000 0.288 290 L C 0.627 177.750 176.870 0.421 0.000 1.033 290 L CA -0.292 54.711 54.840 0.273 0.000 0.807 290 L CB 1.134 43.376 42.059 0.304 0.000 1.209 290 L HN 0.032 nan 8.230 nan 0.000 0.423 291 V N -0.344 119.745 119.914 0.291 0.000 3.432 291 V HA 0.367 4.488 4.120 0.002 0.000 0.298 291 V C 0.107 176.310 176.094 0.183 0.000 1.464 291 V CA -0.272 62.217 62.300 0.315 0.000 1.046 291 V CB 0.426 32.411 31.823 0.271 0.000 0.887 291 V HN 0.722 nan 8.190 nan 0.000 0.441 292 D N 1.672 122.145 120.400 0.123 0.000 2.347 292 D HA 0.207 4.848 4.640 0.002 0.000 0.235 292 D C 0.629 176.963 176.300 0.057 0.000 1.149 292 D CA 0.128 54.163 54.000 0.059 0.000 0.850 292 D CB 1.499 42.300 40.800 0.001 0.000 1.061 292 D HN 0.306 nan 8.370 nan 0.000 0.487 293 D N 2.529 122.959 120.400 0.051 0.000 2.190 293 D HA -0.170 4.471 4.640 0.002 0.000 0.200 293 D C 1.474 177.788 176.300 0.022 0.000 0.992 293 D CA 1.188 55.211 54.000 0.038 0.000 0.854 293 D CB 0.267 41.083 40.800 0.027 0.000 0.936 293 D HN 0.443 nan 8.370 nan 0.000 0.462 294 K N -0.173 120.232 120.400 0.007 0.000 2.283 294 K HA 0.028 4.349 4.320 0.002 0.000 0.202 294 K C 1.227 177.824 176.600 -0.005 0.000 1.048 294 K CA 0.567 56.852 56.287 -0.004 0.000 0.948 294 K CB 0.163 32.655 32.500 -0.013 0.000 0.742 294 K HN 0.248 nan 8.250 nan 0.000 0.458 295 L N 0.022 121.236 121.223 -0.015 0.000 2.728 295 L HA 0.111 4.452 4.340 0.002 0.000 0.238 295 L C 1.898 178.807 176.870 0.065 0.000 1.143 295 L CA -0.060 54.766 54.840 -0.024 0.000 0.937 295 L CB 0.089 42.030 42.059 -0.197 0.000 1.225 295 L HN 0.156 nan 8.230 nan 0.000 0.507 296 E N 1.497 121.743 120.200 0.077 0.000 2.118 296 E HA -0.189 4.162 4.350 0.002 0.000 0.195 296 E C 1.452 178.130 176.600 0.131 0.000 0.992 296 E CA 1.195 57.664 56.400 0.116 0.000 0.804 296 E CB 0.264 30.010 29.700 0.077 0.000 0.741 296 E HN 0.415 nan 8.360 nan 0.000 0.458 297 R N -0.708 119.854 120.500 0.103 0.000 2.515 297 R HA 0.265 4.607 4.340 0.002 0.000 0.294 297 R C 1.257 177.625 176.300 0.114 0.000 1.021 297 R CA 0.283 56.447 56.100 0.107 0.000 1.081 297 R CB 0.777 31.121 30.300 0.074 0.000 1.263 297 R HN 0.065 nan 8.270 nan 0.000 0.557 298 A N 0.821 123.726 122.820 0.141 0.000 2.066 298 A HA 0.012 4.333 4.320 0.002 0.000 0.218 298 A C 1.502 179.166 177.584 0.134 0.000 1.157 298 A CA 0.920 53.057 52.037 0.167 0.000 0.670 298 A CB -0.083 19.092 19.000 0.292 0.000 0.804 298 A HN 0.338 nan 8.150 nan 0.000 0.453 299 G N 0.887 109.761 108.800 0.123 0.000 2.865 299 G HA2 0.462 4.423 3.960 0.002 0.000 0.292 299 G HA3 0.462 4.423 3.960 0.002 0.000 0.292 299 G C -0.155 174.801 174.900 0.094 0.000 0.800 299 G CA -0.417 44.726 45.100 0.072 0.000 1.838 299 G HN 0.176 nan 8.290 nan 0.000 0.535 300 R N 1.568 122.115 120.500 0.078 0.000 2.698 300 R HA 0.326 4.667 4.340 0.002 0.000 0.275 300 R C -0.438 175.897 176.300 0.059 0.000 1.001 300 R CA -1.119 55.029 56.100 0.080 0.000 0.896 300 R CB 1.521 31.868 30.300 0.078 0.000 1.218 300 R HN 0.185 nan 8.270 nan 0.000 0.462 301 I N 2.483 123.086 120.570 0.056 0.000 2.648 301 I HA 0.028 4.199 4.170 0.002 0.000 0.284 301 I C 0.980 177.119 176.117 0.036 0.000 1.153 301 I CA 0.032 61.357 61.300 0.040 0.000 1.426 301 I CB 0.291 38.312 38.000 0.036 0.000 1.381 301 I HN 0.143 nan 8.210 nan 0.000 0.571 302 K N 6.437 126.855 120.400 0.029 0.000 2.416 302 K HA 0.152 4.474 4.320 0.002 0.000 0.283 302 K C -0.173 176.442 176.600 0.024 0.000 1.037 302 K CA -0.239 56.064 56.287 0.027 0.000 0.995 302 K CB 0.786 33.300 32.500 0.022 0.000 0.938 302 K HN 0.362 nan 8.250 nan 0.000 0.475 303 K N 2.815 123.230 120.400 0.024 0.000 2.375 303 K HA 0.322 4.644 4.320 0.002 0.000 0.249 303 K C 0.218 176.831 176.600 0.021 0.000 0.942 303 K CA -0.923 55.377 56.287 0.022 0.000 0.806 303 K CB 1.941 34.455 32.500 0.024 0.000 1.227 303 K HN 0.286 nan 8.250 nan 0.000 0.430 304 K N 0.000 120.411 120.400 0.018 0.000 2.780 304 K HA 0.000 4.321 4.320 0.002 0.000 0.191 304 K CA 0.000 56.297 56.287 0.017 0.000 0.838 304 K CB 0.000 32.509 32.500 0.015 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543