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 2c5b_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.286 176.300 -0.023 0.000 0.893 8 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 9 P HA 0.418 nan 4.420 nan 0.000 0.278 9 P C -0.342 176.917 177.300 -0.067 0.000 1.258 9 P CA -0.320 62.745 63.100 -0.058 0.000 0.811 9 P CB 1.380 33.037 31.700 -0.072 0.000 1.063 10 I N 0.704 121.223 120.570 -0.086 0.000 2.509 10 I HA 0.402 4.605 4.170 0.055 0.000 0.293 10 I C 0.011 176.012 176.117 -0.192 0.000 1.020 10 I CA -0.945 60.299 61.300 -0.093 0.000 1.088 10 I CB 1.943 39.939 38.000 -0.007 0.000 1.267 10 I HN 0.150 nan 8.210 nan 0.000 0.430 11 I N 4.914 125.366 120.570 -0.197 0.000 2.378 11 I HA 0.480 4.683 4.170 0.055 0.000 0.291 11 I C 0.186 176.174 176.117 -0.214 0.000 0.992 11 I CA -0.482 60.669 61.300 -0.248 0.000 1.154 11 I CB 1.845 39.710 38.000 -0.225 0.000 1.315 11 I HN 0.605 nan 8.210 nan 0.000 0.448 12 A N 6.935 129.543 122.820 -0.354 0.000 2.260 12 A HA 0.550 4.903 4.320 0.055 0.000 0.308 12 A C -0.997 176.647 177.584 0.099 0.000 1.254 12 A CA -0.215 51.705 52.037 -0.195 0.000 0.874 12 A CB 0.290 18.995 19.000 -0.492 0.000 1.153 12 A HN 0.513 nan 8.150 nan 0.000 0.527 13 F N 4.519 124.459 119.950 -0.017 0.000 2.402 13 F HA 0.598 5.158 4.527 0.055 0.000 0.355 13 F C -0.399 175.384 175.800 -0.029 0.000 1.123 13 F CA -1.607 56.420 58.000 0.044 0.000 1.021 13 F CB 1.531 40.605 39.000 0.124 0.000 1.160 13 F HN 0.481 nan 8.300 nan 0.000 0.451 14 M N 6.557 126.078 119.600 -0.133 0.000 2.259 14 M HA 0.465 4.978 4.480 0.055 0.000 0.304 14 M C -1.171 174.930 176.300 -0.333 0.000 1.019 14 M CA 0.013 55.105 55.300 -0.347 0.000 0.922 14 M CB 1.410 33.978 32.600 -0.052 0.000 1.600 14 M HN 0.747 nan 8.290 nan 0.000 0.433 15 S N 2.672 118.115 115.700 -0.429 0.000 2.794 15 S HA 0.609 5.111 4.470 0.055 0.000 0.299 15 S C -0.388 174.193 174.600 -0.031 0.000 1.179 15 S CA -0.493 57.640 58.200 -0.112 0.000 0.838 15 S CB 1.663 64.824 63.200 -0.065 0.000 1.206 15 S HN 0.671 nan 8.310 nan 0.000 0.523 16 D N -0.025 120.387 120.400 0.021 0.000 2.388 16 D HA 0.178 4.851 4.640 0.055 0.000 0.221 16 D C 1.082 177.361 176.300 -0.034 0.000 1.133 16 D CA -0.237 53.746 54.000 -0.029 0.000 0.831 16 D CB -0.528 40.217 40.800 -0.093 0.000 0.962 16 D HN 0.471 nan 8.370 nan 0.000 0.502 17 L N 0.082 121.324 121.223 0.032 0.000 2.552 17 L HA 0.235 4.608 4.340 0.055 0.000 0.227 17 L C 1.369 178.221 176.870 -0.030 0.000 1.146 17 L CA 0.411 55.258 54.840 0.011 0.000 0.858 17 L CB -0.744 41.357 42.059 0.070 0.000 0.969 17 L HN 0.303 nan 8.230 nan 0.000 0.451 18 G N 0.597 109.386 108.800 -0.020 0.000 2.855 18 G HA2 -0.291 3.702 3.960 0.055 0.000 0.352 18 G HA3 -0.291 3.702 3.960 0.055 0.000 0.352 18 G C 0.313 175.188 174.900 -0.041 0.000 1.415 18 G CA -0.058 45.023 45.100 -0.032 0.000 0.871 18 G HN 0.277 nan 8.290 nan 0.000 0.543 19 T N -4.157 110.373 114.554 -0.040 0.000 3.339 19 T HA 0.471 4.853 4.350 0.055 0.000 0.292 19 T C 1.448 176.126 174.700 -0.036 0.000 1.012 19 T CA 1.114 63.186 62.100 -0.045 0.000 0.937 19 T CB 0.109 68.961 68.868 -0.026 0.000 1.164 19 T HN 1.578 nan 8.240 nan 0.000 0.509 20 T N -1.084 113.447 114.554 -0.037 0.000 3.022 20 T HA 0.218 4.600 4.350 0.055 0.000 0.250 20 T C 0.466 175.151 174.700 -0.025 0.000 1.060 20 T CA 0.239 62.320 62.100 -0.032 0.000 1.013 20 T CB 0.068 68.914 68.868 -0.038 0.000 0.982 20 T HN 0.626 nan 8.240 nan 0.000 0.508 21 D N 1.158 121.545 120.400 -0.022 0.000 2.898 21 D HA 0.157 4.829 4.640 0.055 0.000 0.266 21 D C -0.400 175.904 176.300 0.006 0.000 1.173 21 D CA -0.452 53.543 54.000 -0.009 0.000 1.078 21 D CB 0.195 40.987 40.800 -0.013 0.000 1.326 21 D HN 0.078 nan 8.370 nan 0.000 0.622 22 D N -0.876 119.540 120.400 0.027 0.000 2.342 22 D HA 0.070 4.743 4.640 0.055 0.000 0.221 22 D C 0.828 177.186 176.300 0.097 0.000 1.101 22 D CA -0.100 53.930 54.000 0.050 0.000 0.837 22 D CB 0.132 40.962 40.800 0.050 0.000 0.938 22 D HN 0.152 nan 8.370 nan 0.000 0.508 23 S N 0.198 115.964 115.700 0.110 0.000 2.348 23 S HA -0.110 4.393 4.470 0.055 0.000 0.221 23 S C 2.212 176.990 174.600 0.295 0.000 1.033 23 S CA 0.804 59.155 58.200 0.251 0.000 1.010 23 S CB -0.287 63.001 63.200 0.147 0.000 0.891 23 S HN 0.188 nan 8.310 nan 0.000 0.442 24 V N 2.371 122.370 119.914 0.142 0.000 2.295 24 V HA -0.232 3.920 4.120 0.055 0.000 0.246 24 V C 2.732 178.916 176.094 0.151 0.000 1.049 24 V CA 1.711 64.090 62.300 0.132 0.000 1.024 24 V CB -1.387 30.308 31.823 -0.212 0.000 0.648 24 V HN 0.540 nan 8.190 nan 0.000 0.447 25 A N -0.831 122.043 122.820 0.090 0.000 1.884 25 A HA -0.399 3.954 4.320 0.055 0.000 0.219 25 A C 2.153 179.786 177.584 0.080 0.000 1.197 25 A CA 2.601 54.690 52.037 0.085 0.000 0.637 25 A CB -0.742 18.295 19.000 0.061 0.000 0.827 25 A HN 0.642 nan 8.150 nan 0.000 0.450 26 Q N -1.024 118.828 119.800 0.087 0.000 2.096 26 Q HA -0.270 4.103 4.340 0.055 0.000 0.208 26 Q C 2.428 178.410 176.000 -0.030 0.000 0.993 26 Q CA 2.138 57.968 55.803 0.045 0.000 0.862 26 Q CB -0.632 28.160 28.738 0.089 0.000 0.915 26 Q HN 0.848 nan 8.270 nan 0.000 0.416 27 C N 0.776 120.057 119.300 -0.032 0.000 2.413 27 C HA -0.138 4.355 4.460 0.055 0.000 0.277 27 C C 2.361 177.259 174.990 -0.154 0.000 1.228 27 C CA 0.715 59.644 59.018 -0.149 0.000 1.731 27 C CB -0.940 26.701 27.740 -0.167 0.000 2.042 27 C HN 0.496 nan 8.230 nan 0.000 0.468 28 K N 0.950 121.319 120.400 -0.053 0.000 2.089 28 K HA -0.171 4.181 4.320 0.055 0.000 0.210 28 K C 2.227 178.887 176.600 0.100 0.000 1.048 28 K CA 1.937 58.225 56.287 0.002 0.000 0.926 28 K CB -0.735 31.867 32.500 0.172 0.000 0.714 28 K HN 0.661 nan 8.250 nan 0.000 0.448 29 G N 1.458 110.312 108.800 0.090 0.000 2.418 29 G HA2 -0.215 3.777 3.960 0.055 0.000 0.217 29 G HA3 -0.215 3.777 3.960 0.055 0.000 0.217 29 G C 1.507 176.428 174.900 0.035 0.000 1.158 29 G CA 0.625 45.782 45.100 0.096 0.000 0.771 29 G HN 0.121 nan 8.290 nan 0.000 0.545 30 L N -0.323 120.867 121.223 -0.055 0.000 2.179 30 L HA 0.133 4.505 4.340 0.055 0.000 0.208 30 L C 2.977 179.755 176.870 -0.153 0.000 1.096 30 L CA 0.459 55.237 54.840 -0.103 0.000 0.779 30 L CB -0.248 41.727 42.059 -0.140 0.000 0.922 30 L HN 0.183 nan 8.230 nan 0.000 0.443 31 M N -1.617 117.859 119.600 -0.207 0.000 2.159 31 M HA -0.205 4.307 4.480 0.055 0.000 0.263 31 M C 2.066 178.186 176.300 -0.299 0.000 1.063 31 M CA 1.962 57.070 55.300 -0.320 0.000 1.110 31 M CB -0.367 31.959 32.600 -0.456 0.000 1.374 31 M HN 0.119 nan 8.290 nan 0.000 0.411 32 Y N -0.614 119.620 120.300 -0.111 0.000 2.395 32 Y HA -0.028 4.556 4.550 0.056 0.000 0.293 32 Y C 2.744 178.590 175.900 -0.091 0.000 1.123 32 Y CA 0.903 58.951 58.100 -0.086 0.000 1.227 32 Y CB -0.498 37.925 38.460 -0.061 0.000 1.012 32 Y HN 0.165 nan 8.280 nan 0.000 0.552 33 S N 0.031 115.754 115.700 0.038 0.000 2.355 33 S HA -0.131 4.371 4.470 0.055 0.000 0.222 33 S C 1.959 176.514 174.600 -0.075 0.000 1.031 33 S CA 1.498 59.687 58.200 -0.019 0.000 0.993 33 S CB -0.348 62.830 63.200 -0.037 0.000 0.859 33 S HN 0.360 nan 8.310 nan 0.000 0.453 34 I N -0.503 119.974 120.570 -0.155 0.000 2.585 34 I HA 0.049 4.251 4.170 0.055 0.000 0.254 34 I C 0.989 176.981 176.117 -0.208 0.000 1.129 34 I CA 0.440 61.587 61.300 -0.254 0.000 1.455 34 I CB 0.181 37.870 38.000 -0.518 0.000 1.111 34 I HN 0.270 nan 8.210 nan 0.000 0.433 35 C N 2.689 121.882 119.300 -0.178 0.000 2.621 35 C HA 0.407 4.899 4.460 0.055 0.000 0.272 35 C C -1.321 173.629 174.990 -0.066 0.000 1.119 35 C CA -1.820 57.121 59.018 -0.129 0.000 1.593 35 C CB -0.446 27.197 27.740 -0.162 0.000 1.749 35 C HN 0.099 nan 8.230 nan 0.000 0.420 36 P HA -0.142 nan 4.420 nan 0.000 0.217 36 P C 0.825 178.174 177.300 0.082 0.000 1.148 36 P CA 1.690 64.820 63.100 0.050 0.000 0.828 36 P CB 0.087 31.800 31.700 0.022 0.000 0.783 37 D N -1.794 118.624 120.400 0.029 0.000 2.339 37 D HA 0.006 4.679 4.640 0.055 0.000 0.217 37 D C 0.604 176.916 176.300 0.019 0.000 1.050 37 D CA -0.204 53.815 54.000 0.032 0.000 0.856 37 D CB -0.958 39.847 40.800 0.009 0.000 0.922 37 D HN -0.006 nan 8.370 nan 0.000 0.518 38 V N 0.579 120.477 119.914 -0.026 0.000 2.872 38 V HA 0.109 4.262 4.120 0.055 0.000 0.307 38 V C 0.075 176.140 176.094 -0.048 0.000 1.072 38 V CA 0.432 62.672 62.300 -0.101 0.000 1.148 38 V CB 1.128 32.796 31.823 -0.258 0.000 0.954 38 V HN 0.241 nan 8.190 nan 0.000 0.490 39 T N 6.064 120.591 114.554 -0.044 0.000 2.758 39 T HA 0.465 4.848 4.350 0.055 0.000 0.285 39 T C -0.495 174.179 174.700 -0.044 0.000 0.981 39 T CA -0.267 61.843 62.100 0.018 0.000 0.965 39 T CB 1.283 70.184 68.868 0.054 0.000 0.927 39 T HN 0.535 nan 8.240 nan 0.000 0.448 40 V N 4.595 124.486 119.914 -0.037 0.000 2.407 40 V HA 0.378 4.531 4.120 0.055 0.000 0.278 40 V C 0.005 176.160 176.094 0.100 0.000 1.037 40 V CA -0.631 61.649 62.300 -0.033 0.000 0.900 40 V CB 1.498 33.242 31.823 -0.132 0.000 0.983 40 V HN 0.650 nan 8.190 nan 0.000 0.459 41 V N 4.293 124.280 119.914 0.122 0.000 2.357 41 V HA 0.316 4.469 4.120 0.055 0.000 0.284 41 V C -0.213 176.006 176.094 0.209 0.000 1.018 41 V CA -0.831 61.582 62.300 0.188 0.000 0.841 41 V CB 1.574 33.565 31.823 0.280 0.000 0.991 41 V HN 0.805 nan 8.190 nan 0.000 0.437 42 D N 4.097 124.626 120.400 0.215 0.000 2.382 42 D HA 0.117 4.790 4.640 0.055 0.000 0.259 42 D C 0.977 177.334 176.300 0.094 0.000 1.224 42 D CA 0.137 54.260 54.000 0.204 0.000 0.894 42 D CB 2.067 43.006 40.800 0.231 0.000 1.127 42 D HN 0.252 nan 8.370 nan 0.000 0.487 43 V N 2.249 122.156 119.914 -0.012 0.000 2.251 43 V HA -0.061 4.092 4.120 0.055 0.000 0.237 43 V C 1.096 177.101 176.094 -0.148 0.000 1.040 43 V CA 1.037 63.317 62.300 -0.033 0.000 1.005 43 V CB -0.419 31.381 31.823 -0.040 0.000 0.645 43 V HN 0.883 nan 8.190 nan 0.000 0.458 44 C N -2.081 117.002 119.300 -0.361 0.000 3.292 44 C HA 0.569 5.062 4.460 0.055 0.000 0.338 44 C C -0.210 174.379 174.990 -0.669 0.000 1.323 44 C CA -0.699 58.086 59.018 -0.388 0.000 1.232 44 C CB 0.911 28.435 27.740 -0.359 0.000 1.517 44 C HN 0.562 nan 8.230 nan 0.000 0.470 45 H N -0.336 118.638 119.070 -0.160 0.000 3.007 45 H HA 0.263 4.851 4.556 0.054 0.000 0.251 45 H C 0.722 175.975 175.328 -0.125 0.000 1.188 45 H CA 0.187 56.139 56.048 -0.159 0.000 1.017 45 H CB 0.900 30.566 29.762 -0.161 0.000 1.805 45 H HN 0.706 nan 8.280 nan 0.000 0.659 46 S N 1.245 116.904 115.700 -0.069 0.000 2.554 46 S HA 0.096 4.598 4.470 0.055 0.000 0.226 46 S C 0.964 175.539 174.600 -0.043 0.000 0.980 46 S CA -0.408 57.749 58.200 -0.071 0.000 0.939 46 S CB 0.065 63.203 63.200 -0.103 0.000 0.832 46 S HN 0.384 nan 8.310 nan 0.000 0.486 47 M N 1.186 120.793 119.600 0.012 0.000 2.248 47 M HA 0.249 4.762 4.480 0.055 0.000 0.345 47 M C -0.012 176.295 176.300 0.012 0.000 1.243 47 M CA 0.170 55.569 55.300 0.164 0.000 1.090 47 M CB -0.528 32.242 32.600 0.283 0.000 1.683 47 M HN -0.194 nan 8.290 nan 0.000 0.450 48 T N 4.665 119.228 114.554 0.015 0.000 2.765 48 T HA 0.069 4.451 4.350 0.055 0.000 0.275 48 T C -2.196 172.401 174.700 -0.171 0.000 1.007 48 T CA -0.263 61.791 62.100 -0.077 0.000 1.175 48 T CB -0.717 68.132 68.868 -0.032 0.000 0.993 48 T HN 0.539 nan 8.240 nan 0.000 0.510 49 P HA -0.049 nan 4.420 nan 0.000 0.266 49 P C 0.505 177.505 177.300 -0.501 0.000 1.195 49 P CA -0.040 62.615 63.100 -0.742 0.000 0.768 49 P CB 0.200 30.997 31.700 -1.505 0.000 0.838 50 W N -0.622 120.687 121.300 0.015 0.000 2.612 50 W HA -0.198 4.494 4.660 0.053 0.000 0.266 50 W C 0.016 176.515 176.519 -0.032 0.000 1.034 50 W CA 0.571 57.916 57.345 -0.000 0.000 0.531 50 W CB -2.248 27.212 29.460 0.000 0.000 2.052 50 W HN 0.376 nan 8.180 nan 0.000 1.427 51 D N 1.835 122.284 120.400 0.081 0.000 2.522 51 D HA 0.338 5.011 4.640 0.055 0.000 0.218 51 D C 1.449 177.698 176.300 -0.085 0.000 1.149 51 D CA 0.604 54.597 54.000 -0.012 0.000 0.981 51 D CB 0.364 41.140 40.800 -0.040 0.000 1.041 51 D HN -0.050 nan 8.370 nan 0.000 0.518 52 V N 1.674 121.532 119.914 -0.094 0.000 2.380 52 V HA -0.275 3.877 4.120 0.055 0.000 0.251 52 V C 1.880 177.830 176.094 -0.239 0.000 1.063 52 V CA 1.462 63.702 62.300 -0.101 0.000 1.055 52 V CB -0.763 31.055 31.823 -0.009 0.000 0.657 52 V HN 0.225 nan 8.190 nan 0.000 0.455 53 E N 0.628 120.495 120.200 -0.555 0.000 2.110 53 E HA -0.197 4.186 4.350 0.055 0.000 0.193 53 E C 2.251 178.678 176.600 -0.287 0.000 0.988 53 E CA 1.670 57.699 56.400 -0.619 0.000 0.804 53 E CB -0.312 28.998 29.700 -0.650 0.000 0.745 53 E HN 0.871 nan 8.360 nan 0.000 0.458 54 E N -0.274 119.761 120.200 -0.274 0.000 2.072 54 E HA -0.111 4.272 4.350 0.055 0.000 0.190 54 E C 2.157 178.455 176.600 -0.504 0.000 0.982 54 E CA 1.139 57.329 56.400 -0.351 0.000 0.803 54 E CB -0.294 29.254 29.700 -0.253 0.000 0.755 54 E HN 0.288 nan 8.360 nan 0.000 0.453 55 G N 0.635 109.279 108.800 -0.260 0.000 2.432 55 G HA2 -0.268 3.725 3.960 0.055 0.000 0.219 55 G HA3 -0.268 3.725 3.960 0.055 0.000 0.219 55 G C 1.635 176.486 174.900 -0.082 0.000 1.135 55 G CA 0.859 45.882 45.100 -0.129 0.000 0.767 55 G HN 0.417 nan 8.290 nan 0.000 0.550 56 A N 0.891 123.686 122.820 -0.041 0.000 1.892 56 A HA -0.096 4.256 4.320 0.055 0.000 0.218 56 A C 2.387 179.970 177.584 -0.002 0.000 1.188 56 A CA 1.817 53.884 52.037 0.051 0.000 0.631 56 A CB -0.528 18.599 19.000 0.212 0.000 0.822 56 A HN 0.345 nan 8.150 nan 0.000 0.447 57 R N -1.667 118.759 120.500 -0.124 0.000 2.113 57 R HA -0.201 4.172 4.340 0.055 0.000 0.244 57 R C 1.673 178.013 176.300 0.067 0.000 1.142 57 R CA 1.993 58.042 56.100 -0.084 0.000 0.953 57 R CB -0.489 29.686 30.300 -0.208 0.000 0.860 57 R HN 0.691 nan 8.270 nan 0.000 0.438 58 Y N -0.100 120.254 120.300 0.089 0.000 2.578 58 Y HA 0.006 4.589 4.550 0.054 0.000 0.297 58 Y C 1.798 177.744 175.900 0.077 0.000 1.176 58 Y CA 0.173 58.321 58.100 0.079 0.000 1.315 58 Y CB -0.350 38.128 38.460 0.030 0.000 1.031 58 Y HN 0.241 nan 8.280 nan 0.000 0.524 59 I N -5.854 114.836 120.570 0.201 0.000 4.433 59 I HA 0.152 4.355 4.170 0.055 0.000 0.322 59 I C 1.624 177.814 176.117 0.121 0.000 1.284 59 I CA 0.268 61.658 61.300 0.150 0.000 1.269 59 I CB -0.339 37.779 38.000 0.197 0.000 1.219 59 I HN -0.180 nan 8.210 nan 0.000 0.436 60 V N 2.358 122.351 119.914 0.133 0.000 2.626 60 V HA -0.135 4.018 4.120 0.055 0.000 0.252 60 V C 1.620 177.868 176.094 0.257 0.000 1.067 60 V CA 2.391 64.782 62.300 0.152 0.000 1.081 60 V CB -0.498 31.386 31.823 0.103 0.000 0.686 60 V HN 0.446 nan 8.190 nan 0.000 0.468 61 D N -0.563 119.982 120.400 0.242 0.000 2.350 61 D HA 0.095 4.768 4.640 0.055 0.000 0.213 61 D C 2.025 178.570 176.300 0.408 0.000 1.031 61 D CA 0.340 54.533 54.000 0.321 0.000 0.861 61 D CB 0.267 41.273 40.800 0.342 0.000 0.926 61 D HN 0.430 nan 8.370 nan 0.000 0.520 62 L N 1.028 122.401 121.223 0.250 0.000 2.042 62 L HA -0.120 4.253 4.340 0.055 0.000 0.210 62 L C -0.458 176.601 176.870 0.314 0.000 1.076 62 L CA 1.364 56.380 54.840 0.293 0.000 0.749 62 L CB -1.893 40.077 42.059 -0.149 0.000 0.893 62 L HN -0.003 nan 8.230 nan 0.000 0.432 63 P HA -0.187 nan 4.420 nan 0.000 0.219 63 P C 1.308 178.533 177.300 -0.125 0.000 1.146 63 P CA 1.245 64.143 63.100 -0.337 0.000 0.808 63 P CB -0.158 31.114 31.700 -0.713 0.000 0.779 64 R N -1.255 119.266 120.500 0.035 0.000 2.189 64 R HA 0.013 4.386 4.340 0.055 0.000 0.218 64 R C 1.340 177.604 176.300 -0.060 0.000 1.074 64 R CA 1.148 57.263 56.100 0.025 0.000 0.991 64 R CB -1.197 29.123 30.300 0.033 0.000 0.883 64 R HN 0.131 nan 8.270 nan 0.000 0.457 65 F N 0.227 120.330 119.950 0.255 0.000 2.710 65 F HA 0.268 4.827 4.527 0.054 0.000 0.298 65 F C 0.335 176.061 175.800 -0.124 0.000 1.137 65 F CA 0.104 58.156 58.000 0.086 0.000 1.444 65 F CB 0.081 39.111 39.000 0.050 0.000 1.111 65 F HN -0.165 nan 8.300 nan 0.000 0.580 66 F N 0.979 121.112 119.950 0.305 0.000 2.492 66 F HA 0.435 4.996 4.527 0.056 0.000 0.327 66 F C -1.996 173.950 175.800 0.243 0.000 1.079 66 F CA -3.042 55.116 58.000 0.263 0.000 0.967 66 F CB 0.742 39.936 39.000 0.324 0.000 1.169 66 F HN -0.355 nan 8.300 nan 0.000 0.472 67 P HA 0.027 nan 4.420 nan 0.000 0.269 67 P C -0.888 176.462 177.300 0.082 0.000 1.215 67 P CA -0.232 62.912 63.100 0.073 0.000 0.780 67 P CB 0.525 32.212 31.700 -0.022 0.000 0.898 68 E N 0.392 120.538 120.200 -0.090 0.000 2.452 68 E HA 0.309 4.691 4.350 0.055 0.000 0.261 68 E C 1.427 177.861 176.600 -0.276 0.000 0.987 68 E CA 1.699 57.878 56.400 -0.368 0.000 0.926 68 E CB -0.568 28.972 29.700 -0.266 0.000 0.934 68 E HN 0.775 nan 8.360 nan 0.000 0.452 69 G N 2.392 110.969 108.800 -0.371 0.000 2.179 69 G HA2 -0.266 3.726 3.960 0.055 0.000 0.220 69 G HA3 -0.266 3.726 3.960 0.055 0.000 0.220 69 G C 0.452 175.245 174.900 -0.179 0.000 0.990 69 G CA 0.025 44.998 45.100 -0.211 0.000 0.646 69 G HN 0.562 nan 8.290 nan 0.000 0.517 70 T N 1.048 115.498 114.554 -0.173 0.000 2.940 70 T HA 0.426 4.809 4.350 0.055 0.000 0.309 70 T C 0.441 174.903 174.700 -0.396 0.000 1.056 70 T CA 0.338 62.282 62.100 -0.260 0.000 1.137 70 T CB 2.111 70.845 68.868 -0.224 0.000 0.976 70 T HN 0.461 nan 8.240 nan 0.000 0.547 71 V N 4.371 124.003 119.914 -0.470 0.000 2.398 71 V HA 0.394 4.546 4.120 0.055 0.000 0.286 71 V C -0.548 175.192 176.094 -0.590 0.000 1.026 71 V CA -0.744 61.326 62.300 -0.383 0.000 0.868 71 V CB 0.912 32.615 31.823 -0.200 0.000 0.982 71 V HN 0.732 nan 8.190 nan 0.000 0.443 72 F N 3.595 123.351 119.950 -0.323 0.000 2.350 72 F HA 0.603 5.162 4.527 0.053 0.000 0.365 72 F C 0.755 176.452 175.800 -0.171 0.000 1.122 72 F CA -0.479 57.269 58.000 -0.420 0.000 1.139 72 F CB 1.126 39.521 39.000 -1.008 0.000 1.220 72 F HN 0.518 nan 8.300 nan 0.000 0.499 73 A N 2.959 125.840 122.820 0.101 0.000 2.316 73 A HA 0.583 4.936 4.320 0.055 0.000 0.311 73 A C 0.027 177.834 177.584 0.372 0.000 1.339 73 A CA -0.383 51.785 52.037 0.217 0.000 0.960 73 A CB -0.410 18.670 19.000 0.134 0.000 1.152 73 A HN 0.682 nan 8.150 nan 0.000 0.547 74 T N -0.420 114.319 114.554 0.309 0.000 2.840 74 T HA 0.700 5.083 4.350 0.055 0.000 0.287 74 T C -0.539 174.307 174.700 0.244 0.000 0.991 74 T CA -0.558 61.700 62.100 0.264 0.000 0.964 74 T CB 1.574 70.604 68.868 0.269 0.000 0.954 74 T HN 0.725 nan 8.240 nan 0.000 0.438 75 T N 1.558 116.243 114.554 0.218 0.000 3.295 75 T HA 0.575 4.958 4.350 0.055 0.000 0.331 75 T C -1.452 173.362 174.700 0.189 0.000 1.142 75 T CA -0.356 61.884 62.100 0.234 0.000 1.078 75 T CB 1.779 70.887 68.868 0.400 0.000 1.150 75 T HN 0.958 nan 8.240 nan 0.000 0.465 76 T N 4.372 119.011 114.554 0.141 0.000 2.881 76 T HA 0.578 4.961 4.350 0.055 0.000 0.291 76 T C -1.632 173.171 174.700 0.172 0.000 0.990 76 T CA -0.334 61.862 62.100 0.160 0.000 0.976 76 T CB 0.771 69.698 68.868 0.097 0.000 0.970 76 T HN 0.628 nan 8.240 nan 0.000 0.438 77 Y N 6.908 127.347 120.300 0.232 0.000 2.747 77 Y HA 0.313 4.894 4.550 0.052 0.000 0.362 77 Y C -1.504 174.520 175.900 0.208 0.000 1.026 77 Y CA -2.129 56.105 58.100 0.223 0.000 1.135 77 Y CB 1.551 40.162 38.460 0.253 0.000 1.175 77 Y HN 0.577 nan 8.280 nan 0.000 0.643 78 P HA -0.174 nan 4.420 nan 0.000 0.221 78 P C 0.874 178.237 177.300 0.105 0.000 1.145 78 P CA 1.172 64.391 63.100 0.199 0.000 0.795 78 P CB 0.357 32.094 31.700 0.062 0.000 0.775 79 A N -0.607 122.326 122.820 0.189 0.000 2.462 79 A HA 0.156 4.509 4.320 0.055 0.000 0.261 79 A C 0.904 178.514 177.584 0.043 0.000 1.323 79 A CA -0.056 52.055 52.037 0.124 0.000 0.913 79 A CB -1.099 17.999 19.000 0.163 0.000 1.028 79 A HN 0.130 nan 8.150 nan 0.000 0.511 80 T N -0.347 114.194 114.554 -0.021 0.000 2.888 80 T HA 0.407 4.790 4.350 0.055 0.000 0.301 80 T C 1.369 175.597 174.700 -0.786 0.000 1.001 80 T CA 1.515 63.273 62.100 -0.570 0.000 1.147 80 T CB 0.137 68.884 68.868 -0.201 0.000 0.931 80 T HN 1.581 nan 8.240 nan 0.000 0.541 81 G N 3.198 111.018 108.800 -1.634 0.000 2.176 81 G HA2 -0.218 3.775 3.960 0.055 0.000 0.232 81 G HA3 -0.218 3.775 3.960 0.055 0.000 0.232 81 G C 0.358 175.079 174.900 -0.298 0.000 0.986 81 G CA 0.586 45.275 45.100 -0.684 0.000 0.643 81 G HN 1.267 nan 8.290 nan 0.000 0.522 82 T N -2.833 111.552 114.554 -0.281 0.000 2.892 82 T HA 0.607 4.990 4.350 0.055 0.000 0.280 82 T C 1.682 176.471 174.700 0.148 0.000 1.004 82 T CA 1.072 63.163 62.100 -0.015 0.000 0.950 82 T CB 1.096 69.966 68.868 0.003 0.000 1.309 82 T HN 0.774 nan 8.240 nan 0.000 0.592 83 T N -2.014 112.616 114.554 0.127 0.000 3.148 83 T HA 0.142 4.525 4.350 0.055 0.000 0.253 83 T C 1.047 175.847 174.700 0.166 0.000 1.134 83 T CA 0.248 62.431 62.100 0.139 0.000 1.051 83 T CB -0.656 68.264 68.868 0.087 0.000 0.959 83 T HN 0.721 nan 8.240 nan 0.000 0.525 84 T N 2.467 117.147 114.554 0.210 0.000 2.932 84 T HA 0.295 4.678 4.350 0.055 0.000 0.312 84 T C -0.176 174.694 174.700 0.283 0.000 1.071 84 T CA -0.326 61.914 62.100 0.233 0.000 1.128 84 T CB 0.167 69.194 68.868 0.264 0.000 0.984 84 T HN 0.178 nan 8.240 nan 0.000 0.549 85 R N 2.782 123.409 120.500 0.211 0.000 2.744 85 R HA 0.448 4.821 4.340 0.055 0.000 0.279 85 R C -0.030 176.389 176.300 0.198 0.000 0.977 85 R CA -0.714 55.496 56.100 0.183 0.000 0.906 85 R CB 1.807 32.163 30.300 0.094 0.000 1.197 85 R HN 0.696 nan 8.270 nan 0.000 0.463 86 S N 0.200 116.033 115.700 0.222 0.000 2.580 86 S HA 0.109 4.612 4.470 0.055 0.000 0.266 86 S C 0.038 174.707 174.600 0.115 0.000 1.354 86 S CA -0.476 57.843 58.200 0.198 0.000 1.008 86 S CB 0.814 64.147 63.200 0.220 0.000 0.898 86 S HN 0.379 nan 8.310 nan 0.000 0.555 87 V N 0.705 120.673 119.914 0.090 0.000 2.581 87 V HA 0.813 4.965 4.120 0.055 0.000 0.303 87 V C -0.458 175.693 176.094 0.095 0.000 1.041 87 V CA -0.609 61.728 62.300 0.062 0.000 0.907 87 V CB 1.300 33.118 31.823 -0.007 0.000 0.994 87 V HN 0.994 nan 8.190 nan 0.000 0.442 88 A N 6.012 128.906 122.820 0.124 0.000 2.343 88 A HA 0.888 5.240 4.320 0.055 0.000 0.316 88 A C -0.842 176.856 177.584 0.189 0.000 1.104 88 A CA -0.184 51.954 52.037 0.168 0.000 0.768 88 A CB 1.687 20.795 19.000 0.180 0.000 1.213 88 A HN 1.934 nan 8.150 nan 0.000 0.456 89 V N -0.112 119.915 119.914 0.187 0.000 2.808 89 V HA 0.710 4.863 4.120 0.055 0.000 0.308 89 V C -0.481 175.766 176.094 0.255 0.000 1.099 89 V CA -0.954 61.448 62.300 0.170 0.000 0.920 89 V CB 1.666 33.483 31.823 -0.011 0.000 1.014 89 V HN 0.966 nan 8.190 nan 0.000 0.425 90 R N 4.198 124.864 120.500 0.276 0.000 2.198 90 R HA 0.627 5.000 4.340 0.055 0.000 0.339 90 R C 0.130 176.607 176.300 0.296 0.000 1.020 90 R CA -0.627 55.638 56.100 0.275 0.000 0.864 90 R CB 0.878 31.318 30.300 0.233 0.000 1.105 90 R HN 0.971 nan 8.270 nan 0.000 0.463 91 I N 1.191 121.954 120.570 0.321 0.000 2.779 91 I HA 0.118 4.320 4.170 0.055 0.000 0.285 91 I C 0.875 177.152 176.117 0.267 0.000 1.134 91 I CA -0.343 61.132 61.300 0.291 0.000 1.398 91 I CB 1.074 39.217 38.000 0.238 0.000 1.404 91 I HN 0.617 nan 8.210 nan 0.000 0.587 92 K N 2.287 122.826 120.400 0.232 0.000 2.049 92 K HA 0.078 4.431 4.320 0.055 0.000 0.214 92 K C 0.451 177.189 176.600 0.230 0.000 1.026 92 K CA 0.270 56.667 56.287 0.185 0.000 0.954 92 K CB 0.031 32.599 32.500 0.113 0.000 0.838 92 K HN 0.678 nan 8.250 nan 0.000 0.450 93 Q N 0.553 120.492 119.800 0.231 0.000 2.297 93 Q HA 0.085 4.458 4.340 0.055 0.000 0.267 93 Q C 0.562 176.805 176.000 0.406 0.000 1.006 93 Q CA 0.125 56.091 55.803 0.271 0.000 0.896 93 Q CB 1.618 30.464 28.738 0.180 0.000 1.186 93 Q HN 0.500 nan 8.270 nan 0.000 0.392 94 A N 3.331 126.418 122.820 0.446 0.000 2.019 94 A HA 0.141 4.494 4.320 0.055 0.000 0.219 94 A C 0.709 178.586 177.584 0.488 0.000 1.164 94 A CA 1.071 53.386 52.037 0.462 0.000 0.644 94 A CB -0.327 19.006 19.000 0.554 0.000 0.805 94 A HN 1.098 nan 8.150 nan 0.000 0.449 95 A N -1.094 121.939 122.820 0.355 0.000 2.416 95 A HA -0.098 4.254 4.320 0.055 0.000 0.679 95 A C 0.072 177.571 177.584 -0.141 0.000 0.152 95 A CA 0.747 52.811 52.037 0.044 0.000 0.074 95 A CB -1.487 17.449 19.000 -0.107 0.000 3.935 95 A HN 0.591 nan 8.150 nan 0.000 0.542 96 K N 0.725 120.795 120.400 -0.551 0.000 2.188 96 K HA 0.516 4.869 4.320 0.055 0.000 0.246 96 K C 1.041 177.482 176.600 -0.265 0.000 1.026 96 K CA 0.662 56.574 56.287 -0.626 0.000 0.871 96 K CB 0.501 32.547 32.500 -0.757 0.000 1.042 96 K HN 1.572 nan 8.250 nan 0.000 0.509 97 G N -1.591 107.098 108.800 -0.184 0.000 2.570 97 G HA2 0.520 4.513 3.960 0.055 0.000 0.310 97 G HA3 0.520 4.513 3.960 0.055 0.000 0.310 97 G C -0.476 174.410 174.900 -0.023 0.000 1.266 97 G CA -0.113 44.949 45.100 -0.063 0.000 0.825 97 G HN 0.859 nan 8.290 nan 0.000 0.483 98 G N -1.405 107.419 108.800 0.040 0.000 2.693 98 G HA2 0.304 4.297 3.960 0.055 0.000 0.226 98 G HA3 0.304 4.297 3.960 0.055 0.000 0.226 98 G C 1.284 176.157 174.900 -0.045 0.000 1.354 98 G CA 1.180 46.304 45.100 0.041 0.000 0.873 98 G HN 2.107 nan 8.290 nan 0.000 0.562 99 A N -0.815 121.985 122.820 -0.033 0.000 1.902 99 A HA 0.018 4.371 4.320 0.055 0.000 0.217 99 A C 2.437 179.961 177.584 -0.100 0.000 1.181 99 A CA 2.328 54.320 52.037 -0.075 0.000 0.623 99 A CB -0.280 18.727 19.000 0.013 0.000 0.818 99 A HN 0.658 nan 8.150 nan 0.000 0.443 100 R N -1.520 118.947 120.500 -0.055 0.000 2.173 100 R HA 0.182 4.555 4.340 0.055 0.000 0.208 100 R C 0.692 176.928 176.300 -0.107 0.000 1.035 100 R CA 0.692 56.751 56.100 -0.069 0.000 1.004 100 R CB -0.232 30.051 30.300 -0.029 0.000 0.917 100 R HN 0.788 nan 8.270 nan 0.000 0.462 101 G N 2.828 111.561 108.800 -0.111 0.000 2.846 101 G HA2 -0.206 3.786 3.960 0.055 0.000 0.254 101 G HA3 -0.206 3.786 3.960 0.055 0.000 0.254 101 G C -0.546 174.239 174.900 -0.191 0.000 1.017 101 G CA 0.154 45.164 45.100 -0.151 0.000 1.188 101 G HN 0.398 nan 8.290 nan 0.000 0.518 102 Q N 0.060 119.737 119.800 -0.204 0.000 2.522 102 Q HA 0.621 4.994 4.340 0.055 0.000 0.285 102 Q C -0.304 175.576 176.000 -0.200 0.000 0.982 102 Q CA -1.508 54.161 55.803 -0.222 0.000 0.805 102 Q CB 1.342 30.040 28.738 -0.068 0.000 1.457 102 Q HN 0.440 nan 8.270 nan 0.000 0.394 103 W N 0.711 122.003 121.300 -0.015 0.000 2.148 103 W HA 0.448 5.140 4.660 0.053 0.000 0.347 103 W C 0.377 176.877 176.519 -0.031 0.000 1.288 103 W CA -0.148 57.183 57.345 -0.022 0.000 1.252 103 W CB 0.657 30.122 29.460 0.009 0.000 1.156 103 W HN 0.708 nan 8.180 nan 0.000 0.580 104 A N 2.138 125.111 122.820 0.255 0.000 2.303 104 A HA 0.890 5.242 4.320 0.055 0.000 0.317 104 A C 0.275 178.021 177.584 0.270 0.000 1.149 104 A CA 0.296 52.417 52.037 0.140 0.000 0.822 104 A CB 0.749 19.630 19.000 -0.200 0.000 1.131 104 A HN 1.264 nan 8.150 nan 0.000 0.493 105 G N -0.085 108.868 108.800 0.255 0.000 2.354 105 G HA2 0.447 4.440 3.960 0.055 0.000 0.582 105 G HA3 0.447 4.440 3.960 0.055 0.000 0.582 105 G C -0.143 174.788 174.900 0.053 0.000 1.316 105 G CA -0.224 45.008 45.100 0.221 0.000 0.995 105 G HN 1.924 nan 8.290 nan 0.000 0.573 106 S N -0.149 115.536 115.700 -0.026 0.000 2.596 106 S HA 0.693 5.195 4.470 0.055 0.000 0.260 106 S C 1.681 176.206 174.600 -0.125 0.000 1.336 106 S CA 1.026 59.192 58.200 -0.056 0.000 0.993 106 S CB 0.969 64.142 63.200 -0.046 0.000 0.923 106 S HN 2.861 nan 8.310 nan 0.000 0.567 107 G N 1.183 109.939 108.800 -0.073 0.000 2.574 107 G HA2 -0.099 3.894 3.960 0.055 0.000 0.286 107 G HA3 -0.099 3.894 3.960 0.055 0.000 0.286 107 G C 0.768 175.644 174.900 -0.041 0.000 1.212 107 G CA 0.531 45.590 45.100 -0.069 0.000 0.979 107 G HN 1.929 nan 8.290 nan 0.000 0.557 108 A N 0.638 123.434 122.820 -0.040 0.000 2.278 108 A HA 0.640 4.993 4.320 0.055 0.000 0.212 108 A C 1.873 179.486 177.584 0.049 0.000 1.213 108 A CA 1.662 53.708 52.037 0.016 0.000 0.840 108 A CB -0.965 18.055 19.000 0.032 0.000 0.866 108 A HN 2.877 nan 8.150 nan 0.000 0.489 109 G N -1.601 107.171 108.800 -0.046 0.000 2.690 109 G HA2 -0.053 3.940 3.960 0.055 0.000 0.686 109 G HA3 -0.053 3.940 3.960 0.055 0.000 0.686 109 G C -0.532 174.262 174.900 -0.178 0.000 1.277 109 G CA -0.775 44.308 45.100 -0.029 0.000 0.799 109 G HN 0.372 nan 8.290 nan 0.000 0.613 110 F N 1.825 121.759 119.950 -0.026 0.000 2.613 110 F HA 0.274 4.833 4.527 0.055 0.000 0.341 110 F C 1.439 176.973 175.800 -0.442 0.000 1.288 110 F CA 0.408 58.319 58.000 -0.149 0.000 1.103 110 F CB 0.465 39.421 39.000 -0.073 0.000 1.423 110 F HN 0.586 nan 8.300 nan 0.000 0.651 111 E N 3.786 123.625 120.200 -0.603 0.000 2.502 111 E HA -0.032 4.351 4.350 0.055 0.000 0.261 111 E C -0.085 176.048 176.600 -0.777 0.000 0.974 111 E CA -0.067 55.546 56.400 -1.311 0.000 0.936 111 E CB 0.514 29.764 29.700 -0.750 0.000 0.926 111 E HN 0.348 nan 8.360 nan 0.000 0.459 112 R N 2.132 122.040 120.500 -0.987 0.000 2.437 112 R HA 0.397 4.770 4.340 0.055 0.000 0.310 112 R C -0.508 175.735 176.300 -0.094 0.000 0.955 112 R CA -0.698 55.223 56.100 -0.298 0.000 0.851 112 R CB 1.641 31.933 30.300 -0.012 0.000 1.161 112 R HN 0.543 nan 8.270 nan 0.000 0.446 113 A N 2.722 125.533 122.820 -0.016 0.000 2.466 113 A HA 0.109 4.461 4.320 0.055 0.000 0.238 113 A C 0.354 178.012 177.584 0.123 0.000 1.074 113 A CA -0.067 51.992 52.037 0.037 0.000 0.774 113 A CB 0.234 19.236 19.000 0.002 0.000 1.015 113 A HN 0.681 nan 8.150 nan 0.000 0.498 114 E N -0.058 120.220 120.200 0.130 0.000 2.416 114 E HA 0.345 4.728 4.350 0.055 0.000 0.254 114 E C 1.180 177.858 176.600 0.130 0.000 1.241 114 E CA 0.629 57.127 56.400 0.164 0.000 0.969 114 E CB 0.164 29.946 29.700 0.136 0.000 0.999 114 E HN 1.285 nan 8.360 nan 0.000 0.481 115 G N 0.682 109.576 108.800 0.156 0.000 2.337 115 G HA2 -0.326 3.667 3.960 0.055 0.000 0.290 115 G HA3 -0.326 3.667 3.960 0.055 0.000 0.290 115 G C 0.612 175.563 174.900 0.085 0.000 1.003 115 G CA 0.896 46.075 45.100 0.132 0.000 0.825 115 G HN 0.337 nan 8.290 nan 0.000 0.509 116 S N -1.509 114.230 115.700 0.064 0.000 2.523 116 S HA 0.373 4.876 4.470 0.055 0.000 0.217 116 S C 0.173 174.467 174.600 -0.510 0.000 0.996 116 S CA 0.076 58.125 58.200 -0.251 0.000 0.921 116 S CB 0.335 63.282 63.200 -0.421 0.000 0.829 116 S HN 0.536 nan 8.310 nan 0.000 0.495 117 Y N 0.251 120.646 120.300 0.158 0.000 2.462 117 Y HA 0.629 5.211 4.550 0.054 0.000 0.346 117 Y C -0.366 175.664 175.900 0.216 0.000 0.976 117 Y CA -1.116 57.094 58.100 0.185 0.000 1.044 117 Y CB 1.054 39.718 38.460 0.340 0.000 1.230 117 Y HN -0.084 nan 8.280 nan 0.000 0.455 118 I N 2.737 123.474 120.570 0.278 0.000 2.404 118 I HA 0.342 4.545 4.170 0.055 0.000 0.293 118 I C -1.154 175.120 176.117 0.262 0.000 0.992 118 I CA -0.716 60.739 61.300 0.258 0.000 1.149 118 I CB 1.260 39.342 38.000 0.137 0.000 1.315 118 I HN 0.545 nan 8.210 nan 0.000 0.446 119 Y N 6.171 126.595 120.300 0.208 0.000 2.409 119 Y HA 0.636 5.217 4.550 0.052 0.000 0.339 119 Y C -0.181 175.800 175.900 0.135 0.000 1.033 119 Y CA -0.707 57.509 58.100 0.193 0.000 1.094 119 Y CB 2.094 40.634 38.460 0.133 0.000 1.210 119 Y HN 0.385 nan 8.280 nan 0.000 0.456 120 I N 2.534 123.263 120.570 0.264 0.000 2.608 120 I HA 0.907 5.109 4.170 0.055 0.000 0.295 120 I C -1.365 174.879 176.117 0.212 0.000 1.049 120 I CA -0.439 60.980 61.300 0.198 0.000 1.063 120 I CB 1.375 39.457 38.000 0.137 0.000 1.248 120 I HN 0.730 nan 8.210 nan 0.000 0.424 121 A N 6.420 129.348 122.820 0.180 0.000 2.586 121 A HA 0.754 5.107 4.320 0.055 0.000 0.291 121 A C -3.080 174.556 177.584 0.086 0.000 1.062 121 A CA -1.102 51.026 52.037 0.152 0.000 0.666 121 A CB 1.340 20.420 19.000 0.133 0.000 1.281 121 A HN 0.407 nan 8.150 nan 0.000 0.421 122 P HA 0.158 nan 4.420 nan 0.000 0.271 122 P C -0.549 176.674 177.300 -0.128 0.000 1.218 122 P CA -0.154 62.740 63.100 -0.343 0.000 0.780 122 P CB 0.398 31.503 31.700 -0.991 0.000 0.901 123 N N 3.210 121.882 118.700 -0.047 0.000 3.050 123 N HA -0.009 4.764 4.740 0.055 0.000 0.289 123 N C -0.173 175.322 175.510 -0.026 0.000 1.209 123 N CA 0.050 53.088 53.050 -0.021 0.000 1.154 123 N CB -1.197 37.296 38.487 0.011 0.000 1.444 123 N HN 0.307 nan 8.380 nan 0.000 0.529 124 N N 0.410 119.089 118.700 -0.036 0.000 2.301 124 N HA 0.160 4.933 4.740 0.055 0.000 0.247 124 N C 0.745 176.296 175.510 0.068 0.000 1.347 124 N CA 0.100 53.151 53.050 0.002 0.000 0.844 124 N CB -0.023 38.445 38.487 -0.030 0.000 1.332 124 N HN 0.206 nan 8.380 nan 0.000 0.494 125 G N 0.517 109.345 108.800 0.047 0.000 2.157 125 G HA2 -0.313 3.679 3.960 0.055 0.000 0.248 125 G HA3 -0.313 3.679 3.960 0.055 0.000 0.248 125 G C 0.658 175.660 174.900 0.169 0.000 0.979 125 G CA 0.350 45.495 45.100 0.075 0.000 0.650 125 G HN 0.349 nan 8.290 nan 0.000 0.529 126 L N 0.220 121.522 121.223 0.132 0.000 2.127 126 L HA 0.175 4.547 4.340 0.055 0.000 0.211 126 L C 2.247 179.169 176.870 0.088 0.000 1.089 126 L CA 2.368 57.298 54.840 0.150 0.000 0.757 126 L CB -0.158 41.951 42.059 0.084 0.000 0.899 126 L HN 0.442 nan 8.230 nan 0.000 0.434 127 L N -1.853 119.355 121.223 -0.025 0.000 2.653 127 L HA 0.101 4.474 4.340 0.055 0.000 0.231 127 L C 1.811 178.562 176.870 -0.199 0.000 1.153 127 L CA -0.032 54.732 54.840 -0.128 0.000 0.933 127 L CB -0.796 41.161 42.059 -0.170 0.000 1.175 127 L HN 0.069 nan 8.230 nan 0.000 0.473 128 T N -0.030 114.349 114.554 -0.292 0.000 2.597 128 T HA -0.268 4.115 4.350 0.055 0.000 0.267 128 T C 2.097 176.616 174.700 -0.301 0.000 1.053 128 T CA 2.542 64.364 62.100 -0.464 0.000 1.165 128 T CB -0.464 67.695 68.868 -1.182 0.000 0.863 128 T HN 0.605 nan 8.240 nan 0.000 0.427 129 T N 1.117 115.537 114.554 -0.223 0.000 2.684 129 T HA -0.122 4.260 4.350 0.055 0.000 0.267 129 T C 2.059 176.710 174.700 -0.081 0.000 1.036 129 T CA 1.410 63.450 62.100 -0.100 0.000 1.148 129 T CB -1.110 67.758 68.868 0.000 0.000 0.863 129 T HN 0.207 nan 8.240 nan 0.000 0.436 130 V N 1.969 121.823 119.914 -0.101 0.000 2.295 130 V HA -0.098 4.055 4.120 0.055 0.000 0.246 130 V C 2.787 178.868 176.094 -0.020 0.000 1.049 130 V CA 1.648 63.898 62.300 -0.082 0.000 1.024 130 V CB -0.793 30.739 31.823 -0.485 0.000 0.648 130 V HN 0.474 nan 8.190 nan 0.000 0.447 131 L N -0.150 121.021 121.223 -0.088 0.000 2.027 131 L HA -0.202 4.171 4.340 0.055 0.000 0.206 131 L C 2.607 179.487 176.870 0.016 0.000 1.074 131 L CA 2.193 57.040 54.840 0.010 0.000 0.745 131 L CB -0.814 41.239 42.059 -0.010 0.000 0.898 131 L HN 0.433 nan 8.230 nan 0.000 0.433 132 E N 0.751 120.919 120.200 -0.053 0.000 2.118 132 E HA -0.262 4.120 4.350 0.055 0.000 0.195 132 E C 1.813 178.359 176.600 -0.090 0.000 0.992 132 E CA 1.665 58.022 56.400 -0.071 0.000 0.804 132 E CB 0.098 29.736 29.700 -0.104 0.000 0.741 132 E HN 0.545 nan 8.360 nan 0.000 0.458 133 E N -1.552 118.572 120.200 -0.127 0.000 2.415 133 E HA 0.010 4.393 4.350 0.055 0.000 0.197 133 E C 1.371 177.758 176.600 -0.355 0.000 1.007 133 E CA 0.170 56.416 56.400 -0.257 0.000 0.890 133 E CB 0.375 29.875 29.700 -0.333 0.000 0.891 133 E HN 0.402 nan 8.360 nan 0.000 0.496 134 H N -0.793 118.263 119.070 -0.024 0.000 3.046 134 H HA 0.211 4.800 4.556 0.054 0.000 0.262 134 H C 1.011 176.366 175.328 0.046 0.000 1.044 134 H CA 0.611 56.670 56.048 0.019 0.000 1.209 134 H CB 1.128 30.906 29.762 0.027 0.000 1.507 134 H HN 0.155 nan 8.280 nan 0.000 0.507 135 G N 1.527 110.405 108.800 0.131 0.000 2.907 135 G HA2 -0.262 3.731 3.960 0.055 0.000 0.242 135 G HA3 -0.262 3.731 3.960 0.055 0.000 0.242 135 G C -0.626 174.403 174.900 0.215 0.000 1.448 135 G CA 0.167 45.334 45.100 0.111 0.000 0.911 135 G HN 0.546 nan 8.290 nan 0.000 0.553 136 Y N -2.852 117.475 120.300 0.045 0.000 2.588 136 Y HA 0.783 5.361 4.550 0.047 0.000 0.343 136 Y C 0.679 176.612 175.900 0.055 0.000 1.065 136 Y CA -1.339 56.796 58.100 0.058 0.000 1.038 136 Y CB 1.077 39.558 38.460 0.035 0.000 1.297 136 Y HN 0.446 nan 8.280 nan 0.000 0.467 137 L N 0.671 122.001 121.223 0.178 0.000 2.316 137 L HA 0.266 4.639 4.340 0.055 0.000 0.207 137 L C 0.008 176.965 176.870 0.145 0.000 1.070 137 L CA 0.601 55.496 54.840 0.091 0.000 0.820 137 L CB 0.317 42.448 42.059 0.119 0.000 0.992 137 L HN 0.891 nan 8.230 nan 0.000 0.466 138 E N -0.570 119.808 120.200 0.297 0.000 2.412 138 E HA 0.692 5.075 4.350 0.055 0.000 0.279 138 E C -1.461 175.239 176.600 0.165 0.000 0.984 138 E CA -0.979 55.549 56.400 0.214 0.000 0.788 138 E CB 2.465 32.324 29.700 0.266 0.000 1.277 138 E HN -0.076 nan 8.360 nan 0.000 0.455 139 A N 1.662 124.354 122.820 -0.213 0.000 2.455 139 A HA 0.690 5.043 4.320 0.055 0.000 0.300 139 A C -1.990 175.248 177.584 -0.578 0.000 1.040 139 A CA -0.625 51.258 52.037 -0.256 0.000 0.697 139 A CB 0.920 19.748 19.000 -0.287 0.000 1.265 139 A HN 0.545 nan 8.150 nan 0.000 0.407 140 Y N 0.128 120.441 120.300 0.021 0.000 2.492 140 Y HA 0.472 5.030 4.550 0.013 0.000 0.346 140 Y C 0.191 176.104 175.900 0.022 0.000 0.997 140 Y CA -0.617 57.501 58.100 0.029 0.000 1.025 140 Y CB 1.963 40.453 38.460 0.049 0.000 1.263 140 Y HN 0.773 nan 8.280 nan 0.000 0.454 141 E N 1.948 122.240 120.200 0.154 0.000 2.290 141 E HA 0.310 4.693 4.350 0.055 0.000 0.277 141 E C -1.117 175.548 176.600 0.110 0.000 1.035 141 E CA -0.380 56.080 56.400 0.100 0.000 0.873 141 E CB 0.878 30.617 29.700 0.066 0.000 1.029 141 E HN 0.483 nan 8.360 nan 0.000 0.419 142 V N 5.792 125.759 119.914 0.087 0.000 2.352 142 V HA 0.045 4.198 4.120 0.055 0.000 0.253 142 V C 1.123 177.226 176.094 0.015 0.000 1.083 142 V CA 0.661 62.993 62.300 0.054 0.000 0.993 142 V CB 0.225 32.076 31.823 0.048 0.000 1.111 142 V HN 0.913 nan 8.190 nan 0.000 0.490 143 T N -0.406 114.152 114.554 0.006 0.000 3.010 143 T HA 0.096 4.479 4.350 0.055 0.000 0.252 143 T C 1.048 175.724 174.700 -0.040 0.000 0.963 143 T CA 0.497 62.590 62.100 -0.011 0.000 0.952 143 T CB 0.253 69.131 68.868 0.017 0.000 1.182 143 T HN 0.504 nan 8.240 nan 0.000 0.495 144 S N 4.132 119.809 115.700 -0.039 0.000 2.537 144 S HA 0.204 4.706 4.470 0.055 0.000 0.286 144 S C -1.341 173.182 174.600 -0.129 0.000 1.299 144 S CA -1.055 57.113 58.200 -0.053 0.000 1.067 144 S CB 0.840 64.038 63.200 -0.004 0.000 0.864 144 S HN 0.235 nan 8.310 nan 0.000 0.494 145 P HA 0.037 nan 4.420 nan 0.000 0.242 145 P C 0.276 177.456 177.300 -0.200 0.000 1.197 145 P CA 0.536 63.554 63.100 -0.136 0.000 0.765 145 P CB 0.003 31.654 31.700 -0.082 0.000 0.936 146 K N 0.065 120.315 120.400 -0.249 0.000 2.432 146 K HA 0.022 4.375 4.320 0.055 0.000 0.196 146 K C 1.579 177.645 176.600 -0.888 0.000 1.038 146 K CA 1.082 57.123 56.287 -0.411 0.000 0.986 146 K CB 0.050 32.393 32.500 -0.261 0.000 0.782 146 K HN 0.165 nan 8.250 nan 0.000 0.485 147 V N -2.141 117.315 119.914 -0.764 0.000 3.382 147 V HA 0.322 4.474 4.120 0.055 0.000 0.296 147 V C 0.079 175.931 176.094 -0.403 0.000 1.529 147 V CA -0.662 61.106 62.300 -0.887 0.000 1.048 147 V CB -0.348 30.987 31.823 -0.813 0.000 0.878 147 V HN 0.140 nan 8.190 nan 0.000 0.442 148 I N -2.917 117.478 120.570 -0.290 0.000 2.969 148 I HA 0.842 5.044 4.170 0.055 0.000 0.307 148 I C -3.049 172.966 176.117 -0.170 0.000 1.149 148 I CA -2.697 58.481 61.300 -0.202 0.000 1.008 148 I CB 1.878 39.762 38.000 -0.193 0.000 1.232 148 I HN -0.193 nan 8.210 nan 0.000 0.435 149 P HA 0.171 nan 4.420 nan 0.000 0.269 149 P C -0.144 177.097 177.300 -0.099 0.000 1.209 149 P CA -0.035 62.998 63.100 -0.112 0.000 0.776 149 P CB 0.647 32.286 31.700 -0.103 0.000 0.876 150 E N 0.494 120.651 120.200 -0.071 0.000 2.204 150 E HA -0.135 4.247 4.350 0.055 0.000 0.194 150 E C 0.269 176.847 176.600 -0.037 0.000 0.989 150 E CA 0.922 57.291 56.400 -0.052 0.000 0.824 150 E CB 0.117 29.795 29.700 -0.037 0.000 0.756 150 E HN 0.492 nan 8.360 nan 0.000 0.477 151 Q N 1.232 121.012 119.800 -0.033 0.000 2.849 151 Q HA 0.236 4.608 4.340 0.055 0.000 0.289 151 Q C -2.467 173.526 176.000 -0.012 0.000 1.012 151 Q CA -1.622 54.174 55.803 -0.011 0.000 0.899 151 Q CB 1.075 29.814 28.738 0.001 0.000 1.235 151 Q HN 0.109 nan 8.270 nan 0.000 0.457 152 P HA -0.016 nan 4.420 nan 0.000 0.267 152 P C 0.047 177.403 177.300 0.094 0.000 1.209 152 P CA 0.007 63.075 63.100 -0.054 0.000 0.763 152 P CB 0.723 32.276 31.700 -0.245 0.000 0.816 153 E N 6.198 126.459 120.200 0.102 0.000 2.585 153 E HA -0.053 4.330 4.350 0.055 0.000 0.252 153 E C -1.568 175.188 176.600 0.260 0.000 0.981 153 E CA -0.988 55.510 56.400 0.163 0.000 0.943 153 E CB 0.077 29.882 29.700 0.176 0.000 0.923 153 E HN 0.303 nan 8.360 nan 0.000 0.486 154 P HA -0.169 nan 4.420 nan 0.000 0.215 154 P C 0.745 178.048 177.300 0.005 0.000 1.153 154 P CA 1.883 65.050 63.100 0.111 0.000 0.853 154 P CB 0.072 31.800 31.700 0.047 0.000 0.788 155 T N -5.960 108.634 114.554 0.066 0.000 3.144 155 T HA 0.117 4.500 4.350 0.055 0.000 0.249 155 T C 0.404 175.187 174.700 0.138 0.000 1.089 155 T CA 0.001 62.122 62.100 0.035 0.000 0.989 155 T CB -0.718 68.153 68.868 0.006 0.000 0.992 155 T HN -0.137 nan 8.240 nan 0.000 0.540 156 F N 1.329 121.342 119.950 0.105 0.000 2.818 156 F HA 0.460 5.020 4.527 0.055 0.000 0.369 156 F C 0.081 175.978 175.800 0.163 0.000 1.327 156 F CA -2.826 55.248 58.000 0.124 0.000 1.211 156 F CB -0.131 38.924 39.000 0.092 0.000 1.036 156 F HN 0.008 nan 8.300 nan 0.000 0.510 157 Y N -0.350 119.977 120.300 0.045 0.000 2.384 157 Y HA -0.176 4.407 4.550 0.056 0.000 0.289 157 Y C 2.553 178.339 175.900 -0.189 0.000 1.152 157 Y CA 1.199 59.107 58.100 -0.320 0.000 1.258 157 Y CB -0.944 36.910 38.460 -1.010 0.000 0.979 157 Y HN 0.092 nan 8.280 nan 0.000 0.549 158 S N -0.749 115.148 115.700 0.329 0.000 2.402 158 S HA -0.161 4.342 4.470 0.055 0.000 0.229 158 S C 2.196 176.919 174.600 0.204 0.000 1.021 158 S CA 1.027 59.484 58.200 0.430 0.000 0.974 158 S CB -0.063 63.484 63.200 0.577 0.000 0.800 158 S HN 0.449 nan 8.310 nan 0.000 0.484 159 R N 0.711 121.148 120.500 -0.105 0.000 2.100 159 R HA 0.026 4.399 4.340 0.055 0.000 0.220 159 R C 1.712 177.843 176.300 -0.282 0.000 1.091 159 R CA 0.959 56.796 56.100 -0.438 0.000 0.986 159 R CB 0.069 29.612 30.300 -1.262 0.000 0.888 159 R HN 0.263 nan 8.270 nan 0.000 0.444 160 E N -0.132 119.928 120.200 -0.233 0.000 2.102 160 E HA -0.047 4.336 4.350 0.055 0.000 0.190 160 E C 1.588 178.051 176.600 -0.228 0.000 0.971 160 E CA 0.784 57.044 56.400 -0.232 0.000 0.821 160 E CB 0.232 29.773 29.700 -0.265 0.000 0.777 160 E HN 0.298 nan 8.360 nan 0.000 0.460 161 M N 0.059 119.524 119.600 -0.224 0.000 2.333 161 M HA 0.143 4.656 4.480 0.055 0.000 0.257 161 M C 1.550 177.877 176.300 0.044 0.000 1.078 161 M CA 0.125 55.326 55.300 -0.164 0.000 1.005 161 M CB 0.938 33.352 32.600 -0.310 0.000 1.444 161 M HN -0.106 nan 8.290 nan 0.000 0.496 162 V N -1.011 118.946 119.914 0.072 0.000 3.161 162 V HA 0.279 4.432 4.120 0.055 0.000 0.221 162 V C 2.230 178.325 176.094 0.003 0.000 1.296 162 V CA 1.074 63.451 62.300 0.128 0.000 1.306 162 V CB -0.492 31.503 31.823 0.286 0.000 1.171 162 V HN 0.285 nan 8.190 nan 0.000 0.513 163 A N 0.522 123.297 122.820 -0.076 0.000 1.841 163 A HA -0.124 4.229 4.320 0.055 0.000 0.214 163 A C 2.104 179.561 177.584 -0.211 0.000 1.195 163 A CA 2.018 53.899 52.037 -0.259 0.000 0.611 163 A CB -0.618 18.161 19.000 -0.368 0.000 0.835 163 A HN 0.440 nan 8.150 nan 0.000 0.443 164 I N 0.271 120.742 120.570 -0.165 0.000 2.118 164 I HA -0.214 3.989 4.170 0.055 0.000 0.241 164 I C -0.602 175.511 176.117 -0.005 0.000 1.070 164 I CA 1.875 63.110 61.300 -0.109 0.000 1.327 164 I CB -1.085 36.860 38.000 -0.092 0.000 1.034 164 I HN 0.260 nan 8.210 nan 0.000 0.405 165 P HA -0.106 nan 4.420 nan 0.000 0.221 165 P C 1.733 179.033 177.300 -0.000 0.000 1.150 165 P CA 1.554 64.655 63.100 0.002 0.000 0.800 165 P CB -0.173 31.500 31.700 -0.045 0.000 0.787 166 S N 0.069 115.740 115.700 -0.048 0.000 2.382 166 S HA -0.163 4.339 4.470 0.055 0.000 0.228 166 S C 2.116 176.648 174.600 -0.113 0.000 1.027 166 S CA 1.317 59.471 58.200 -0.076 0.000 0.991 166 S CB -1.479 61.650 63.200 -0.119 0.000 0.823 166 S HN 0.126 nan 8.310 nan 0.000 0.469 167 A N 1.920 124.641 122.820 -0.165 0.000 1.930 167 A HA -0.085 4.267 4.320 0.055 0.000 0.217 167 A C 2.192 179.642 177.584 -0.224 0.000 1.175 167 A CA 1.371 53.266 52.037 -0.237 0.000 0.627 167 A CB -1.063 17.748 19.000 -0.315 0.000 0.815 167 A HN 0.715 nan 8.150 nan 0.000 0.443 168 H N -0.171 118.818 119.070 -0.135 0.000 2.326 168 H HA -0.050 4.540 4.556 0.057 0.000 0.301 168 H C 2.145 177.472 175.328 -0.002 0.000 1.081 168 H CA 1.748 57.726 56.048 -0.116 0.000 1.334 168 H CB -0.334 29.250 29.762 -0.297 0.000 1.385 168 H HN 0.408 nan 8.280 nan 0.000 0.504 169 L N 0.395 121.688 121.223 0.117 0.000 1.955 169 L HA -0.196 4.177 4.340 0.055 0.000 0.213 169 L C 3.049 179.937 176.870 0.031 0.000 1.072 169 L CA 1.132 56.033 54.840 0.103 0.000 0.755 169 L CB -0.771 41.327 42.059 0.064 0.000 0.888 169 L HN 0.194 nan 8.230 nan 0.000 0.432 170 A N 0.254 123.053 122.820 -0.035 0.000 1.929 170 A HA -0.360 3.993 4.320 0.055 0.000 0.221 170 A C 2.347 179.901 177.584 -0.051 0.000 1.211 170 A CA 2.504 54.498 52.037 -0.073 0.000 0.657 170 A CB -1.051 17.874 19.000 -0.125 0.000 0.827 170 A HN 0.503 nan 8.150 nan 0.000 0.462 171 A N -2.513 120.284 122.820 -0.038 0.000 2.239 171 A HA 0.378 4.731 4.320 0.055 0.000 0.209 171 A C 1.905 179.500 177.584 0.019 0.000 1.171 171 A CA 1.329 53.353 52.037 -0.021 0.000 0.768 171 A CB -0.907 18.071 19.000 -0.036 0.000 0.790 171 A HN 2.142 nan 8.150 nan 0.000 0.478 172 G N -2.426 106.396 108.800 0.037 0.000 2.184 172 G HA2 -0.215 3.778 3.960 0.055 0.000 0.206 172 G HA3 -0.215 3.778 3.960 0.055 0.000 0.206 172 G C 0.042 174.979 174.900 0.061 0.000 0.995 172 G CA -0.117 45.002 45.100 0.031 0.000 0.651 172 G HN 0.518 nan 8.290 nan 0.000 0.511 173 F N 3.327 123.272 119.950 -0.009 0.000 2.590 173 F HA 0.444 5.004 4.527 0.055 0.000 0.389 173 F C -1.357 174.417 175.800 -0.043 0.000 1.049 173 F CA -1.339 56.655 58.000 -0.011 0.000 1.199 173 F CB 0.604 39.618 39.000 0.023 0.000 1.058 173 F HN -0.023 nan 8.300 nan 0.000 0.556 174 P HA -0.064 nan 4.420 nan 0.000 0.267 174 P C 0.676 177.861 177.300 -0.192 0.000 1.205 174 P CA -0.130 62.813 63.100 -0.263 0.000 0.765 174 P CB 0.722 32.219 31.700 -0.338 0.000 0.828 175 L N 4.440 125.586 121.223 -0.129 0.000 2.089 175 L HA -0.250 4.123 4.340 0.055 0.000 0.213 175 L C 1.971 178.548 176.870 -0.488 0.000 1.079 175 L CA 2.679 57.421 54.840 -0.164 0.000 0.758 175 L CB -1.460 40.543 42.059 -0.093 0.000 0.891 175 L HN 0.437 nan 8.230 nan 0.000 0.433 176 S N -2.100 113.248 115.700 -0.586 0.000 2.522 176 S HA -0.065 4.437 4.470 0.055 0.000 0.227 176 S C 1.584 175.916 174.600 -0.446 0.000 0.986 176 S CA 0.760 58.438 58.200 -0.871 0.000 0.929 176 S CB -0.505 62.452 63.200 -0.404 0.000 0.769 176 S HN 0.687 nan 8.310 nan 0.000 0.529 177 E N 0.912 120.950 120.200 -0.270 0.000 2.474 177 E HA 0.062 4.444 4.350 0.055 0.000 0.195 177 E C 1.836 178.518 176.600 0.137 0.000 1.039 177 E CA 0.498 56.841 56.400 -0.094 0.000 0.881 177 E CB 0.453 29.979 29.700 -0.290 0.000 0.970 177 E HN 0.634 nan 8.360 nan 0.000 0.486 178 V N -2.076 117.895 119.914 0.096 0.000 2.759 178 V HA 0.144 4.297 4.120 0.055 0.000 0.256 178 V C 0.871 177.016 176.094 0.084 0.000 1.080 178 V CA 1.120 63.490 62.300 0.116 0.000 1.101 178 V CB -0.386 31.487 31.823 0.083 0.000 0.698 178 V HN 0.189 nan 8.190 nan 0.000 0.477 179 G N 0.440 109.300 108.800 0.100 0.000 2.356 179 G HA2 0.285 4.278 3.960 0.055 0.000 0.288 179 G HA3 0.285 4.278 3.960 0.055 0.000 0.288 179 G C -0.512 174.501 174.900 0.189 0.000 1.302 179 G CA -0.691 44.477 45.100 0.114 0.000 0.887 179 G HN 0.866 nan 8.290 nan 0.000 0.521 180 R N -0.195 120.397 120.500 0.152 0.000 2.784 180 R HA 0.514 4.887 4.340 0.055 0.000 0.266 180 R C -2.494 173.917 176.300 0.186 0.000 1.044 180 R CA -0.658 55.537 56.100 0.159 0.000 1.151 180 R CB -0.057 30.293 30.300 0.083 0.000 1.037 180 R HN 0.309 nan 8.270 nan 0.000 0.478 181 P HA 0.116 nan 4.420 nan 0.000 0.278 181 P C -0.865 176.356 177.300 -0.133 0.000 1.238 181 P CA -0.324 62.663 63.100 -0.189 0.000 0.794 181 P CB 0.655 32.227 31.700 -0.212 0.000 0.955 182 L N 2.354 123.462 121.223 -0.191 0.000 2.275 182 L HA 0.287 4.659 4.340 0.055 0.000 0.288 182 L C 0.942 177.737 176.870 -0.125 0.000 1.046 182 L CA -0.535 54.222 54.840 -0.139 0.000 0.805 182 L CB 0.640 42.615 42.059 -0.140 0.000 1.193 182 L HN 0.343 nan 8.230 nan 0.000 0.426 183 E N 1.301 121.424 120.200 -0.128 0.000 2.398 183 E HA -0.108 4.275 4.350 0.055 0.000 0.263 183 E C 0.258 176.778 176.600 -0.132 0.000 1.046 183 E CA -0.083 56.261 56.400 -0.095 0.000 0.908 183 E CB 0.957 30.621 29.700 -0.060 0.000 0.963 183 E HN 0.522 nan 8.360 nan 0.000 0.431 184 D N 1.541 121.959 120.400 0.030 0.000 2.133 184 D HA -0.256 4.417 4.640 0.055 0.000 0.192 184 D C 1.712 178.015 176.300 0.006 0.000 1.001 184 D CA 1.701 55.752 54.000 0.084 0.000 0.844 184 D CB 0.024 40.924 40.800 0.167 0.000 0.944 184 D HN 0.646 nan 8.370 nan 0.000 0.447 185 H N -0.152 118.931 119.070 0.021 0.000 2.543 185 H HA 0.009 4.598 4.556 0.054 0.000 0.286 185 H C 1.157 176.484 175.328 -0.000 0.000 1.037 185 H CA 1.105 57.157 56.048 0.008 0.000 1.250 185 H CB -0.348 29.418 29.762 0.007 0.000 1.373 185 H HN 0.392 nan 8.280 nan 0.000 0.580 186 E N 0.899 120.845 120.200 -0.422 0.000 2.442 186 E HA 0.163 4.546 4.350 0.055 0.000 0.195 186 E C 0.327 176.844 176.600 -0.138 0.000 1.030 186 E CA -0.109 56.126 56.400 -0.276 0.000 0.869 186 E CB 0.409 29.918 29.700 -0.318 0.000 0.857 186 E HN 0.468 nan 8.360 nan 0.000 0.505 187 I N 2.641 123.132 120.570 -0.131 0.000 2.347 187 I HA 0.021 4.224 4.170 0.055 0.000 0.294 187 I C -0.044 176.024 176.117 -0.082 0.000 1.090 187 I CA -0.523 60.705 61.300 -0.120 0.000 1.314 187 I CB 0.720 38.610 38.000 -0.183 0.000 1.423 187 I HN -0.203 nan 8.210 nan 0.000 0.503 188 V N 7.737 127.615 119.914 -0.059 0.000 2.617 188 V HA 0.053 4.205 4.120 0.055 0.000 0.304 188 V C 0.542 176.594 176.094 -0.070 0.000 1.040 188 V CA -0.007 62.272 62.300 -0.034 0.000 1.149 188 V CB -0.193 31.628 31.823 -0.003 0.000 0.914 188 V HN 0.623 nan 8.190 nan 0.000 0.487 189 R N 4.224 124.678 120.500 -0.076 0.000 2.740 189 R HA 0.569 4.942 4.340 0.055 0.000 0.282 189 R C -0.604 175.643 176.300 -0.089 0.000 0.969 189 R CA -0.702 55.288 56.100 -0.184 0.000 0.918 189 R CB 1.503 31.676 30.300 -0.212 0.000 1.175 189 R HN 0.582 nan 8.270 nan 0.000 0.464 190 F N -0.362 119.579 119.950 -0.016 0.000 2.380 190 F HA 0.469 5.030 4.527 0.056 0.000 0.321 190 F C 0.553 176.346 175.800 -0.011 0.000 1.103 190 F CA -1.491 56.502 58.000 -0.012 0.000 1.067 190 F CB 0.327 39.319 39.000 -0.014 0.000 1.265 190 F HN 0.553 nan 8.300 nan 0.000 0.517 191 N N 0.745 119.616 118.700 0.285 0.000 2.514 191 N HA 0.241 5.013 4.740 0.055 0.000 0.277 191 N C -1.065 174.596 175.510 0.252 0.000 1.126 191 N CA -0.677 52.473 53.050 0.166 0.000 0.978 191 N CB 0.791 39.338 38.487 0.101 0.000 1.106 191 N HN 0.659 nan 8.380 nan 0.000 0.461 192 R N 2.902 123.492 120.500 0.150 0.000 2.198 192 R HA 0.314 4.687 4.340 0.055 0.000 0.339 192 R C -2.109 174.239 176.300 0.079 0.000 1.020 192 R CA -1.763 54.424 56.100 0.145 0.000 0.864 192 R CB 0.878 31.235 30.300 0.095 0.000 1.105 192 R HN 0.652 nan 8.270 nan 0.000 0.463 193 P HA 0.034 nan 4.420 nan 0.000 0.267 193 P C -0.702 176.621 177.300 0.038 0.000 1.209 193 P CA -0.017 63.108 63.100 0.043 0.000 0.763 193 P CB 0.957 32.677 31.700 0.033 0.000 0.816 194 A N 3.786 126.623 122.820 0.029 0.000 2.257 194 A HA 0.389 4.742 4.320 0.055 0.000 0.289 194 A C -0.002 177.597 177.584 0.026 0.000 1.095 194 A CA -0.663 51.389 52.037 0.025 0.000 0.836 194 A CB 0.481 19.489 19.000 0.013 0.000 1.111 194 A HN 0.388 nan 8.150 nan 0.000 0.497 195 V N 1.933 121.863 119.914 0.028 0.000 2.455 195 V HA 0.160 4.312 4.120 0.055 0.000 0.273 195 V C 0.329 176.432 176.094 0.016 0.000 1.045 195 V CA 0.064 62.381 62.300 0.028 0.000 0.976 195 V CB 0.125 31.970 31.823 0.036 0.000 0.993 195 V HN 0.981 nan 8.190 nan 0.000 0.475 196 E N 3.348 123.557 120.200 0.015 0.000 2.330 196 E HA 0.560 4.943 4.350 0.055 0.000 0.256 196 E C -0.566 176.038 176.600 0.007 0.000 1.146 196 E CA -0.594 55.812 56.400 0.009 0.000 0.945 196 E CB 0.862 30.568 29.700 0.010 0.000 1.182 196 E HN 0.685 nan 8.360 nan 0.000 0.480 197 Q N 0.185 119.987 119.800 0.004 0.000 2.397 197 Q HA 0.472 4.845 4.340 0.055 0.000 0.275 197 Q C -1.565 174.436 176.000 0.002 0.000 1.090 197 Q CA -0.628 55.176 55.803 0.001 0.000 0.809 197 Q CB 2.253 30.989 28.738 -0.003 0.000 1.362 197 Q HN 0.337 nan 8.270 nan 0.000 0.431 198 D N 0.701 121.101 120.400 0.001 0.000 2.470 198 D HA 0.424 5.096 4.640 0.055 0.000 0.233 198 D C 0.112 176.412 176.300 0.001 0.000 1.372 198 D CA 0.501 54.502 54.000 0.002 0.000 0.994 198 D CB 1.528 42.331 40.800 0.004 0.000 1.377 198 D HN 0.719 nan 8.370 nan 0.000 0.586 199 G N 2.329 111.128 108.800 -0.001 0.000 2.583 199 G HA2 -0.409 3.584 3.960 0.055 0.000 0.292 199 G HA3 -0.409 3.584 3.960 0.055 0.000 0.292 199 G C 0.870 175.768 174.900 -0.004 0.000 1.203 199 G CA 0.545 45.644 45.100 -0.002 0.000 0.987 199 G HN 0.545 nan 8.290 nan 0.000 0.554 200 E N 1.133 121.330 120.200 -0.004 0.000 2.478 200 E HA 0.506 4.889 4.350 0.055 0.000 0.194 200 E C 1.652 178.249 176.600 -0.006 0.000 1.045 200 E CA 0.777 57.173 56.400 -0.007 0.000 0.868 200 E CB -0.199 29.496 29.700 -0.008 0.000 0.885 200 E HN 0.906 nan 8.360 nan 0.000 0.505 201 A N 0.480 123.299 122.820 -0.002 0.000 2.366 201 A HA 0.407 4.759 4.320 0.055 0.000 0.249 201 A C -0.454 177.131 177.584 0.001 0.000 1.084 201 A CA -0.107 51.930 52.037 0.001 0.000 0.794 201 A CB 0.370 19.373 19.000 0.006 0.000 1.034 201 A HN 0.280 nan 8.150 nan 0.000 0.491 202 L N 1.390 122.615 121.223 0.003 0.000 2.362 202 L HA 0.496 4.868 4.340 0.055 0.000 0.275 202 L C -1.013 175.865 176.870 0.013 0.000 0.998 202 L CA -0.798 54.045 54.840 0.005 0.000 0.820 202 L CB 1.979 44.038 42.059 0.001 0.000 1.270 202 L HN 0.386 nan 8.230 nan 0.000 0.415 203 V N 2.558 122.482 119.914 0.016 0.000 2.350 203 V HA 0.732 4.884 4.120 0.055 0.000 0.285 203 V C 0.443 176.552 176.094 0.025 0.000 1.014 203 V CA -0.159 62.153 62.300 0.020 0.000 0.831 203 V CB 1.037 32.871 31.823 0.017 0.000 1.000 203 V HN 0.971 nan 8.190 nan 0.000 0.433 204 G N 3.572 112.389 108.800 0.029 0.000 3.247 204 G HA2 0.859 4.852 3.960 0.055 0.000 0.199 204 G HA3 0.859 4.852 3.960 0.055 0.000 0.199 204 G C -0.607 174.311 174.900 0.031 0.000 1.172 204 G CA 0.052 45.171 45.100 0.032 0.000 0.844 204 G HN 0.949 nan 8.290 nan 0.000 0.619 205 V N -3.061 116.871 119.914 0.029 0.000 3.156 205 V HA 0.767 4.919 4.120 0.055 0.000 0.310 205 V C -0.605 175.507 176.094 0.029 0.000 1.234 205 V CA -1.045 61.272 62.300 0.027 0.000 1.065 205 V CB 1.427 33.261 31.823 0.018 0.000 1.088 205 V HN 0.548 nan 8.190 nan 0.000 0.451 206 V N 2.343 122.276 119.914 0.032 0.000 2.339 206 V HA 0.211 4.364 4.120 0.055 0.000 0.261 206 V C 1.662 177.772 176.094 0.026 0.000 1.058 206 V CA 0.787 63.111 62.300 0.039 0.000 0.897 206 V CB 0.119 31.966 31.823 0.040 0.000 1.052 206 V HN 1.163 nan 8.190 nan 0.000 0.480 207 S N 3.704 119.421 115.700 0.028 0.000 2.399 207 S HA 0.150 4.652 4.470 0.055 0.000 0.231 207 S C 0.786 175.399 174.600 0.021 0.000 1.022 207 S CA 0.634 58.836 58.200 0.004 0.000 0.983 207 S CB 0.084 63.256 63.200 -0.046 0.000 0.803 207 S HN 1.283 nan 8.310 nan 0.000 0.480 208 A N 0.322 123.175 122.820 0.054 0.000 2.594 208 A HA 0.585 4.938 4.320 0.055 0.000 0.296 208 A C -1.168 176.315 177.584 -0.168 0.000 1.056 208 A CA -0.895 51.118 52.037 -0.039 0.000 0.693 208 A CB 0.676 19.693 19.000 0.028 0.000 1.278 208 A HN 0.187 nan 8.150 nan 0.000 0.408 209 I N 2.029 122.403 120.570 -0.327 0.000 2.325 209 I HA 0.206 4.409 4.170 0.055 0.000 0.291 209 I C -0.118 175.489 176.117 -0.850 0.000 1.019 209 I CA -0.110 60.888 61.300 -0.503 0.000 1.302 209 I CB 1.123 38.874 38.000 -0.414 0.000 1.401 209 I HN 0.721 nan 8.210 nan 0.000 0.485 210 D N 6.676 126.602 120.400 -0.790 0.000 2.455 210 D HA 0.030 4.703 4.640 0.055 0.000 0.234 210 D C 0.217 176.324 176.300 -0.322 0.000 1.224 210 D CA 0.058 53.601 54.000 -0.762 0.000 0.999 210 D CB 0.005 40.443 40.800 -0.603 0.000 1.072 210 D HN 0.235 nan 8.370 nan 0.000 0.514 211 H N 3.149 122.096 119.070 -0.204 0.000 2.629 211 H HA 0.167 4.756 4.556 0.054 0.000 0.357 211 H C -1.267 173.867 175.328 -0.323 0.000 1.121 211 H CA -1.717 54.240 56.048 -0.151 0.000 1.406 211 H CB 0.702 30.395 29.762 -0.115 0.000 1.456 211 H HN 0.381 nan 8.280 nan 0.000 0.579 212 P HA 0.036 nan 4.420 nan 0.000 0.257 212 P C 0.559 177.742 177.300 -0.195 0.000 1.281 212 P CA 0.353 63.277 63.100 -0.294 0.000 0.826 212 P CB 0.088 31.525 31.700 -0.438 0.000 1.237 213 F N 0.415 120.404 119.950 0.065 0.000 2.317 213 F HA 0.327 4.887 4.527 0.054 0.000 0.293 213 F C 1.933 177.546 175.800 -0.312 0.000 1.085 213 F CA 1.008 58.965 58.000 -0.073 0.000 1.390 213 F CB -1.111 37.798 39.000 -0.151 0.000 1.077 213 F HN 0.083 nan 8.300 nan 0.000 0.517 214 G N 0.508 109.116 108.800 -0.319 0.000 2.131 214 G HA2 -0.240 3.753 3.960 0.055 0.000 0.201 214 G HA3 -0.240 3.753 3.960 0.055 0.000 0.201 214 G C -0.211 174.514 174.900 -0.292 0.000 1.000 214 G CA -0.457 44.210 45.100 -0.722 0.000 0.680 214 G HN 0.242 nan 8.290 nan 0.000 0.514 215 N N -0.367 118.273 118.700 -0.100 0.000 2.444 215 N HA 0.424 5.196 4.740 0.055 0.000 0.255 215 N C 0.346 175.857 175.510 0.002 0.000 1.255 215 N CA 0.127 53.216 53.050 0.066 0.000 0.933 215 N CB 1.486 40.173 38.487 0.334 0.000 1.143 215 N HN 0.190 nan 8.380 nan 0.000 0.453 216 V N 1.367 121.355 119.914 0.123 0.000 2.370 216 V HA 0.296 4.449 4.120 0.055 0.000 0.283 216 V C -0.582 175.684 176.094 0.287 0.000 1.023 216 V CA -0.817 61.536 62.300 0.090 0.000 0.857 216 V CB 0.682 32.518 31.823 0.021 0.000 0.985 216 V HN 0.505 nan 8.190 nan 0.000 0.443 217 W N 3.072 124.343 121.300 -0.049 0.000 2.469 217 W HA 0.684 5.377 4.660 0.054 0.000 0.320 217 W C 0.617 177.087 176.519 -0.081 0.000 1.086 217 W CA -0.834 56.470 57.345 -0.069 0.000 1.211 217 W CB 1.750 31.172 29.460 -0.063 0.000 1.298 217 W HN 0.703 nan 8.180 nan 0.000 0.525 218 T N -0.555 114.046 114.554 0.078 0.000 2.949 218 T HA 0.289 4.671 4.350 0.055 0.000 0.287 218 T C 0.553 175.235 174.700 -0.029 0.000 1.034 218 T CA -0.796 61.321 62.100 0.030 0.000 1.018 218 T CB 1.412 70.298 68.868 0.030 0.000 1.135 218 T HN 0.370 nan 8.240 nan 0.000 0.532 219 N N 0.239 118.938 118.700 -0.002 0.000 2.276 219 N HA 0.109 4.882 4.740 0.055 0.000 0.212 219 N C -0.292 175.378 175.510 0.268 0.000 1.127 219 N CA -0.381 52.686 53.050 0.028 0.000 0.834 219 N CB -0.588 37.896 38.487 -0.006 0.000 1.014 219 N HN 0.688 nan 8.380 nan 0.000 0.491 220 I N 1.752 122.457 120.570 0.224 0.000 2.278 220 I HA 0.075 4.278 4.170 0.055 0.000 0.296 220 I C 0.576 176.788 176.117 0.157 0.000 1.121 220 I CA -0.607 60.786 61.300 0.155 0.000 1.267 220 I CB -0.287 37.744 38.000 0.052 0.000 1.447 220 I HN 0.114 nan 8.210 nan 0.000 0.509 221 H N 5.361 124.409 119.070 -0.036 0.000 2.660 221 H HA 0.116 4.705 4.556 0.055 0.000 0.374 221 H C 1.477 176.615 175.328 -0.317 0.000 1.291 221 H CA 0.039 55.805 56.048 -0.470 0.000 1.437 221 H CB 0.852 30.279 29.762 -0.558 0.000 1.509 221 H HN 0.547 nan 8.280 nan 0.000 0.614 222 R N 0.026 119.985 120.500 -0.902 0.000 2.148 222 R HA -0.106 4.267 4.340 0.055 0.000 0.227 222 R C 1.631 177.752 176.300 -0.298 0.000 1.103 222 R CA 1.631 57.404 56.100 -0.545 0.000 0.983 222 R CB -0.749 29.205 30.300 -0.578 0.000 0.874 222 R HN 0.694 nan 8.270 nan 0.000 0.451 223 T N -0.977 113.502 114.554 -0.125 0.000 2.777 223 T HA -0.120 4.262 4.350 0.055 0.000 0.266 223 T C 1.448 176.128 174.700 -0.032 0.000 1.040 223 T CA 1.311 63.409 62.100 -0.004 0.000 1.141 223 T CB -0.355 68.574 68.868 0.101 0.000 0.868 223 T HN 0.195 nan 8.240 nan 0.000 0.444 224 D N 1.534 121.927 120.400 -0.012 0.000 2.104 224 D HA -0.058 4.615 4.640 0.055 0.000 0.194 224 D C 2.251 178.518 176.300 -0.056 0.000 0.994 224 D CA 1.118 55.103 54.000 -0.024 0.000 0.830 224 D CB -0.256 40.546 40.800 0.004 0.000 0.959 224 D HN 0.350 nan 8.370 nan 0.000 0.452 225 L N 0.889 122.055 121.223 -0.095 0.000 1.994 225 L HA -0.164 4.208 4.340 0.055 0.000 0.208 225 L C 1.767 178.571 176.870 -0.111 0.000 1.071 225 L CA 1.219 55.991 54.840 -0.114 0.000 0.745 225 L CB -0.442 41.516 42.059 -0.168 0.000 0.892 225 L HN -0.029 nan 8.230 nan 0.000 0.431 226 E N 0.092 120.215 120.200 -0.129 0.000 2.381 226 E HA -0.112 4.271 4.350 0.055 0.000 0.198 226 E C 0.666 177.219 176.600 -0.078 0.000 1.204 226 E CA 0.151 56.484 56.400 -0.113 0.000 0.998 226 E CB 0.158 29.783 29.700 -0.125 0.000 1.080 226 E HN 0.202 nan 8.360 nan 0.000 0.481 227 K N -1.173 119.188 120.400 -0.065 0.000 2.582 227 K HA 0.220 4.573 4.320 0.055 0.000 0.204 227 K C 0.239 176.815 176.600 -0.040 0.000 1.221 227 K CA 0.128 56.387 56.287 -0.047 0.000 1.048 227 K CB 1.609 34.084 32.500 -0.040 0.000 1.011 227 K HN 0.030 nan 8.250 nan 0.000 0.597 228 A N -0.134 122.660 122.820 -0.044 0.000 2.545 228 A HA 0.482 4.835 4.320 0.055 0.000 0.263 228 A C 0.973 178.532 177.584 -0.041 0.000 1.202 228 A CA 0.500 52.515 52.037 -0.036 0.000 0.959 228 A CB 0.340 19.322 19.000 -0.031 0.000 1.124 228 A HN 0.207 nan 8.150 nan 0.000 0.543 229 G N -0.071 108.698 108.800 -0.051 0.000 2.136 229 G HA2 -0.204 3.789 3.960 0.055 0.000 0.242 229 G HA3 -0.204 3.789 3.960 0.055 0.000 0.242 229 G C 0.046 174.907 174.900 -0.066 0.000 0.989 229 G CA 0.211 45.278 45.100 -0.054 0.000 0.682 229 G HN 0.496 nan 8.290 nan 0.000 0.522 230 I N 1.687 122.208 120.570 -0.081 0.000 2.379 230 I HA 0.505 4.707 4.170 0.055 0.000 0.290 230 I C 1.129 177.158 176.117 -0.147 0.000 1.063 230 I CA 0.534 61.777 61.300 -0.094 0.000 1.351 230 I CB 0.848 38.795 38.000 -0.088 0.000 1.410 230 I HN 0.200 nan 8.210 nan 0.000 0.505 231 G N 4.740 113.459 108.800 -0.136 0.000 2.730 231 G HA2 0.482 4.475 3.960 0.055 0.000 0.289 231 G HA3 0.482 4.475 3.960 0.055 0.000 0.289 231 G C -1.189 173.631 174.900 -0.134 0.000 1.341 231 G CA -0.626 44.348 45.100 -0.211 0.000 0.932 231 G HN 0.291 nan 8.290 nan 0.000 0.481 232 Y N 0.249 120.523 120.300 -0.043 0.000 2.944 232 Y HA 0.228 4.811 4.550 0.055 0.000 0.340 232 Y C 1.722 177.608 175.900 -0.024 0.000 1.275 232 Y CA 1.677 59.757 58.100 -0.034 0.000 1.590 232 Y CB 0.298 38.736 38.460 -0.037 0.000 1.218 232 Y HN 1.249 nan 8.280 nan 0.000 0.576 233 G N 0.883 109.777 108.800 0.156 0.000 2.195 233 G HA2 -0.136 3.856 3.960 0.055 0.000 0.224 233 G HA3 -0.136 3.856 3.960 0.055 0.000 0.224 233 G C 0.248 175.179 174.900 0.051 0.000 0.990 233 G CA -0.324 44.826 45.100 0.082 0.000 0.639 233 G HN 1.101 nan 8.290 nan 0.000 0.514 234 A N 0.707 123.552 122.820 0.041 0.000 2.454 234 A HA 0.655 5.007 4.320 0.055 0.000 0.260 234 A C 0.803 178.402 177.584 0.026 0.000 1.106 234 A CA -0.037 52.012 52.037 0.020 0.000 0.780 234 A CB 0.120 19.119 19.000 -0.003 0.000 1.044 234 A HN 0.468 nan 8.150 nan 0.000 0.498 235 R N 2.397 122.911 120.500 0.023 0.000 2.357 235 R HA 0.240 4.613 4.340 0.055 0.000 0.330 235 R C -0.681 175.634 176.300 0.026 0.000 1.102 235 R CA 0.234 56.350 56.100 0.028 0.000 0.974 235 R CB -0.106 30.208 30.300 0.024 0.000 1.002 235 R HN 0.631 nan 8.270 nan 0.000 0.463 236 L N 2.687 123.931 121.223 0.035 0.000 2.360 236 L HA 0.483 4.856 4.340 0.055 0.000 0.271 236 L C 0.581 177.481 176.870 0.050 0.000 1.057 236 L CA -0.804 54.057 54.840 0.035 0.000 0.803 236 L CB 1.354 43.433 42.059 0.033 0.000 1.207 236 L HN 0.428 nan 8.230 nan 0.000 0.445 237 R N 2.957 123.485 120.500 0.047 0.000 2.337 237 R HA 0.379 4.752 4.340 0.055 0.000 0.319 237 R C -1.605 174.740 176.300 0.076 0.000 0.954 237 R CA -0.791 55.347 56.100 0.063 0.000 0.840 237 R CB 1.290 31.614 30.300 0.041 0.000 1.164 237 R HN 0.373 nan 8.270 nan 0.000 0.472 238 L N 4.657 125.954 121.223 0.123 0.000 2.264 238 L HA 0.392 4.765 4.340 0.055 0.000 0.287 238 L C -0.953 176.041 176.870 0.208 0.000 1.039 238 L CA 0.092 55.012 54.840 0.133 0.000 0.829 238 L CB 1.612 43.737 42.059 0.110 0.000 1.211 238 L HN 0.505 nan 8.230 nan 0.000 0.427 239 T N 6.471 121.109 114.554 0.140 0.000 2.771 239 T HA 0.533 4.915 4.350 0.055 0.000 0.291 239 T C 0.098 174.890 174.700 0.154 0.000 0.954 239 T CA -0.295 61.888 62.100 0.137 0.000 1.045 239 T CB 0.682 69.590 68.868 0.067 0.000 0.917 239 T HN 0.439 nan 8.240 nan 0.000 0.484 240 L N 2.270 123.621 121.223 0.213 0.000 2.330 240 L HA 0.409 4.782 4.340 0.055 0.000 0.271 240 L C 0.756 177.702 176.870 0.126 0.000 1.013 240 L CA -0.781 54.166 54.840 0.178 0.000 0.816 240 L CB 1.222 43.429 42.059 0.247 0.000 1.287 240 L HN 0.636 nan 8.230 nan 0.000 0.435 241 D N 1.650 122.108 120.400 0.097 0.000 2.860 241 D HA -0.219 4.454 4.640 0.055 0.000 0.229 241 D C 1.244 177.576 176.300 0.053 0.000 1.169 241 D CA 1.381 55.425 54.000 0.074 0.000 0.737 241 D CB -0.569 40.282 40.800 0.085 0.000 1.080 241 D HN 1.015 nan 8.370 nan 0.000 0.424 242 G N -1.705 107.124 108.800 0.049 0.000 2.343 242 G HA2 -0.407 3.586 3.960 0.055 0.000 0.264 242 G HA3 -0.407 3.586 3.960 0.055 0.000 0.264 242 G C 1.093 176.003 174.900 0.016 0.000 0.989 242 G CA 1.472 46.590 45.100 0.031 0.000 0.627 242 G HN 1.387 nan 8.290 nan 0.000 0.549 243 V N -2.473 117.448 119.914 0.011 0.000 3.477 243 V HA 0.643 4.796 4.120 0.055 0.000 0.297 243 V C 0.780 176.841 176.094 -0.056 0.000 1.433 243 V CA 0.322 62.612 62.300 -0.017 0.000 1.052 243 V CB 0.414 32.229 31.823 -0.014 0.000 0.895 243 V HN 0.284 nan 8.190 nan 0.000 0.438 244 L N 3.016 124.208 121.223 -0.052 0.000 2.426 244 L HA 0.545 4.917 4.340 0.055 0.000 0.255 244 L C -2.607 174.138 176.870 -0.208 0.000 1.080 244 L CA -1.626 53.110 54.840 -0.175 0.000 0.960 244 L CB 1.230 43.238 42.059 -0.085 0.000 1.326 244 L HN 0.095 nan 8.230 nan 0.000 0.441 245 P HA 0.138 nan 4.420 nan 0.000 0.269 245 P C -0.917 176.185 177.300 -0.330 0.000 1.209 245 P CA 0.327 63.343 63.100 -0.140 0.000 0.776 245 P CB 0.468 32.103 31.700 -0.108 0.000 0.876 246 F N 0.769 120.723 119.950 0.006 0.000 2.565 246 F HA 0.407 4.967 4.527 0.055 0.000 0.313 246 F C 0.452 176.263 175.800 0.018 0.000 1.091 246 F CA -0.404 57.604 58.000 0.014 0.000 0.915 246 F CB 2.230 41.246 39.000 0.027 0.000 1.208 246 F HN 0.200 nan 8.300 nan 0.000 0.453 247 E N 2.094 122.411 120.200 0.196 0.000 2.265 247 E HA 0.761 5.144 4.350 0.055 0.000 0.262 247 E C -1.313 175.359 176.600 0.119 0.000 0.889 247 E CA -0.756 55.716 56.400 0.121 0.000 0.789 247 E CB 2.117 31.854 29.700 0.063 0.000 1.221 247 E HN 0.664 nan 8.360 nan 0.000 0.414 248 A N 3.678 126.562 122.820 0.106 0.000 2.612 248 A HA 0.721 5.073 4.320 0.055 0.000 0.293 248 A C -2.893 174.735 177.584 0.074 0.000 1.075 248 A CA -1.567 50.525 52.037 0.091 0.000 0.680 248 A CB 1.294 20.359 19.000 0.108 0.000 1.279 248 A HN 0.309 nan 8.150 nan 0.000 0.411 249 P HA 0.347 nan 4.420 nan 0.000 0.272 249 P C -0.481 176.868 177.300 0.081 0.000 1.223 249 P CA -0.287 62.851 63.100 0.063 0.000 0.784 249 P CB 0.401 32.135 31.700 0.056 0.000 0.923 250 L N 3.214 124.489 121.223 0.087 0.000 2.418 250 L HA 0.325 4.698 4.340 0.055 0.000 0.274 250 L C -0.060 176.949 176.870 0.232 0.000 1.135 250 L CA 1.120 56.037 54.840 0.129 0.000 0.870 250 L CB -0.475 41.624 42.059 0.067 0.000 1.154 250 L HN 0.495 nan 8.230 nan 0.000 0.462 251 T N 2.195 116.879 114.554 0.216 0.000 2.903 251 T HA 0.531 4.913 4.350 0.055 0.000 0.299 251 T C -2.284 172.396 174.700 -0.033 0.000 1.093 251 T CA -1.513 60.624 62.100 0.062 0.000 1.002 251 T CB 1.538 70.402 68.868 -0.007 0.000 1.127 251 T HN 0.284 nan 8.240 nan 0.000 0.488 252 P HA 0.097 nan 4.420 nan 0.000 0.216 252 P C 0.597 177.729 177.300 -0.280 0.000 1.153 252 P CA 0.969 63.825 63.100 -0.405 0.000 0.844 252 P CB 0.195 31.563 31.700 -0.552 0.000 0.787 253 T N -3.516 110.835 114.554 -0.337 0.000 2.812 253 T HA 0.414 4.797 4.350 0.055 0.000 0.294 253 T C 0.180 174.577 174.700 -0.506 0.000 1.159 253 T CA -0.619 61.163 62.100 -0.529 0.000 1.008 253 T CB 0.239 68.920 68.868 -0.312 0.000 1.289 253 T HN -0.315 nan 8.240 nan 0.000 0.514 254 F N 1.163 120.964 119.950 -0.249 0.000 2.113 254 F HA 0.148 4.707 4.527 0.054 0.000 0.297 254 F C 2.810 178.540 175.800 -0.118 0.000 1.103 254 F CA 1.021 58.891 58.000 -0.217 0.000 1.248 254 F CB -1.024 37.825 39.000 -0.251 0.000 0.999 254 F HN 0.645 nan 8.300 nan 0.000 0.475 255 A N 0.349 123.217 122.820 0.081 0.000 2.042 255 A HA -0.240 4.113 4.320 0.055 0.000 0.222 255 A C 1.842 179.430 177.584 0.007 0.000 1.167 255 A CA 2.116 54.173 52.037 0.033 0.000 0.649 255 A CB -0.924 18.084 19.000 0.012 0.000 0.809 255 A HN 0.348 nan 8.150 nan 0.000 0.457 256 D N 0.117 120.503 120.400 -0.023 0.000 2.221 256 D HA -0.067 4.605 4.640 0.055 0.000 0.204 256 D C 1.954 178.255 176.300 0.003 0.000 0.982 256 D CA 1.285 55.268 54.000 -0.028 0.000 0.857 256 D CB -0.348 40.413 40.800 -0.065 0.000 0.934 256 D HN 0.515 nan 8.370 nan 0.000 0.475 257 A N -0.062 122.773 122.820 0.025 0.000 2.172 257 A HA 0.312 4.665 4.320 0.055 0.000 0.216 257 A C 1.720 179.327 177.584 0.039 0.000 1.154 257 A CA 1.603 53.666 52.037 0.044 0.000 0.701 257 A CB -0.246 18.795 19.000 0.068 0.000 0.789 257 A HN 0.342 nan 8.150 nan 0.000 0.465 258 G N -0.633 108.184 108.800 0.029 0.000 3.076 258 G HA2 -0.223 3.769 3.960 0.055 0.000 0.256 258 G HA3 -0.223 3.769 3.960 0.055 0.000 0.256 258 G C -0.091 174.825 174.900 0.027 0.000 1.589 258 G CA 0.014 45.129 45.100 0.025 0.000 1.044 258 G HN 0.544 nan 8.290 nan 0.000 0.563 259 E N 0.874 121.092 120.200 0.031 0.000 2.366 259 E HA 0.472 4.855 4.350 0.055 0.000 0.266 259 E C 0.507 177.127 176.600 0.033 0.000 1.051 259 E CA -0.431 55.987 56.400 0.030 0.000 0.884 259 E CB 1.271 30.990 29.700 0.031 0.000 1.006 259 E HN 0.425 nan 8.360 nan 0.000 0.417 260 I N 1.919 122.505 120.570 0.027 0.000 2.826 260 I HA -0.171 4.031 4.170 0.055 0.000 0.295 260 I C 1.456 177.594 176.117 0.036 0.000 1.213 260 I CA 1.391 62.706 61.300 0.025 0.000 1.436 260 I CB -0.004 38.005 38.000 0.016 0.000 1.348 260 I HN 0.967 nan 8.210 nan 0.000 0.570 261 G N 4.013 112.836 108.800 0.040 0.000 2.213 261 G HA2 -0.251 3.742 3.960 0.055 0.000 0.236 261 G HA3 -0.251 3.742 3.960 0.055 0.000 0.236 261 G C 0.310 175.260 174.900 0.083 0.000 0.991 261 G CA -0.350 44.786 45.100 0.060 0.000 0.629 261 G HN 0.571 nan 8.290 nan 0.000 0.517 262 N N 0.603 119.349 118.700 0.075 0.000 2.415 262 N HA 0.405 5.178 4.740 0.055 0.000 0.248 262 N C 0.562 176.135 175.510 0.106 0.000 1.271 262 N CA -0.295 52.809 53.050 0.090 0.000 0.913 262 N CB 0.338 38.870 38.487 0.074 0.000 1.129 262 N HN 0.125 nan 8.380 nan 0.000 0.444 263 I N 1.173 121.819 120.570 0.127 0.000 2.416 263 I HA 0.230 4.432 4.170 0.055 0.000 0.288 263 I C 0.319 176.512 176.117 0.125 0.000 1.051 263 I CA -0.630 60.752 61.300 0.137 0.000 1.375 263 I CB -0.242 37.881 38.000 0.206 0.000 1.407 263 I HN 0.403 nan 8.210 nan 0.000 0.516 264 A N 8.197 131.101 122.820 0.140 0.000 2.343 264 A HA 0.772 5.125 4.320 0.055 0.000 0.316 264 A C -0.499 177.219 177.584 0.223 0.000 1.104 264 A CA -0.547 51.587 52.037 0.162 0.000 0.768 264 A CB 0.898 19.995 19.000 0.163 0.000 1.213 264 A HN 0.593 nan 8.150 nan 0.000 0.456 265 I N 3.684 124.365 120.570 0.186 0.000 2.330 265 I HA 0.467 4.670 4.170 0.055 0.000 0.289 265 I C -0.504 175.734 176.117 0.203 0.000 1.001 265 I CA -0.453 60.943 61.300 0.160 0.000 1.193 265 I CB 0.662 38.711 38.000 0.080 0.000 1.345 265 I HN 0.837 nan 8.210 nan 0.000 0.461 266 Y N 4.714 125.003 120.300 -0.019 0.000 2.705 266 Y HA 0.767 5.350 4.550 0.055 0.000 0.332 266 Y C -1.557 174.318 175.900 -0.041 0.000 1.157 266 Y CA -1.475 56.602 58.100 -0.039 0.000 1.091 266 Y CB 1.263 39.614 38.460 -0.181 0.000 1.301 266 Y HN 0.192 nan 8.280 nan 0.000 0.488 267 L N 3.576 124.795 121.223 -0.008 0.000 2.287 267 L HA 0.362 4.734 4.340 0.055 0.000 0.287 267 L C -0.650 176.196 176.870 -0.040 0.000 1.022 267 L CA -0.888 53.861 54.840 -0.152 0.000 0.814 267 L CB 1.117 43.107 42.059 -0.115 0.000 1.217 267 L HN 0.796 nan 8.230 nan 0.000 0.420 268 N N 0.801 119.376 118.700 -0.208 0.000 2.317 268 N HA -0.050 4.723 4.740 0.055 0.000 0.245 268 N C 1.068 176.573 175.510 -0.007 0.000 1.294 268 N CA 0.010 53.050 53.050 -0.017 0.000 0.924 268 N CB 0.397 38.706 38.487 -0.296 0.000 1.186 268 N HN 0.539 nan 8.380 nan 0.000 0.495 269 S N -0.697 115.054 115.700 0.084 0.000 2.465 269 S HA -0.145 4.358 4.470 0.055 0.000 0.241 269 S C 1.109 175.755 174.600 0.076 0.000 1.000 269 S CA 0.469 58.733 58.200 0.106 0.000 0.964 269 S CB -0.251 63.058 63.200 0.182 0.000 0.763 269 S HN 0.520 nan 8.310 nan 0.000 0.512 270 R N 0.420 120.904 120.500 -0.027 0.000 2.300 270 R HA 0.309 4.682 4.340 0.055 0.000 0.199 270 R C 1.791 178.112 176.300 0.034 0.000 0.920 270 R CA 0.593 56.715 56.100 0.036 0.000 1.046 270 R CB -1.122 29.154 30.300 -0.040 0.000 0.984 270 R HN 0.644 nan 8.270 nan 0.000 0.493 271 G N 0.326 109.059 108.800 -0.111 0.000 2.141 271 G HA2 -0.273 3.720 3.960 0.055 0.000 0.231 271 G HA3 -0.273 3.720 3.960 0.055 0.000 0.231 271 G C -0.412 174.140 174.900 -0.580 0.000 0.984 271 G CA -0.221 44.672 45.100 -0.345 0.000 0.660 271 G HN 0.309 nan 8.290 nan 0.000 0.525 272 Y N -0.951 119.144 120.300 -0.342 0.000 2.420 272 Y HA 0.642 5.225 4.550 0.054 0.000 0.334 272 Y C 0.670 176.345 175.900 -0.374 0.000 1.094 272 Y CA -1.209 56.700 58.100 -0.319 0.000 1.126 272 Y CB 1.507 39.806 38.460 -0.269 0.000 1.217 272 Y HN 0.211 nan 8.280 nan 0.000 0.462 273 L N 2.686 123.827 121.223 -0.136 0.000 2.559 273 L HA 0.196 4.569 4.340 0.055 0.000 0.274 273 L C -0.418 176.304 176.870 -0.247 0.000 1.205 273 L CA 1.049 55.769 54.840 -0.201 0.000 0.907 273 L CB -0.229 41.759 42.059 -0.118 0.000 1.153 273 L HN 0.668 nan 8.230 nan 0.000 0.490 274 S N 5.275 120.701 115.700 -0.457 0.000 2.720 274 S HA 0.758 5.261 4.470 0.055 0.000 0.287 274 S C -1.002 173.394 174.600 -0.341 0.000 1.168 274 S CA -0.616 57.315 58.200 -0.448 0.000 0.832 274 S CB 1.715 64.466 63.200 -0.750 0.000 1.166 274 S HN 0.750 nan 8.310 nan 0.000 0.493 275 I N -0.152 120.396 120.570 -0.038 0.000 2.841 275 I HA 0.799 5.001 4.170 0.055 0.000 0.298 275 I C -1.401 174.861 176.117 0.242 0.000 1.304 275 I CA -0.404 60.959 61.300 0.104 0.000 1.019 275 I CB 1.605 39.531 38.000 -0.123 0.000 1.282 275 I HN 0.965 nan 8.210 nan 0.000 0.432 276 A N 6.223 129.196 122.820 0.256 0.000 2.493 276 A HA 0.783 5.136 4.320 0.055 0.000 0.300 276 A C -1.629 176.033 177.584 0.130 0.000 1.152 276 A CA -0.844 51.324 52.037 0.218 0.000 0.643 276 A CB 1.656 20.890 19.000 0.390 0.000 1.316 276 A HN 0.660 nan 8.150 nan 0.000 0.469 277 R N 0.279 120.824 120.500 0.075 0.000 2.711 277 R HA 0.394 4.766 4.340 0.055 0.000 0.284 277 R C -0.957 175.355 176.300 0.021 0.000 0.968 277 R CA -1.006 55.134 56.100 0.066 0.000 0.924 277 R CB 1.465 31.802 30.300 0.062 0.000 1.162 277 R HN 0.744 nan 8.270 nan 0.000 0.465 278 N N 1.425 120.156 118.700 0.052 0.000 2.423 278 N HA 0.012 4.785 4.740 0.055 0.000 0.275 278 N C -0.046 175.445 175.510 -0.031 0.000 1.283 278 N CA 0.872 53.939 53.050 0.029 0.000 0.932 278 N CB 0.327 38.847 38.487 0.055 0.000 1.185 278 N HN 0.774 nan 8.380 nan 0.000 0.483 279 A N 2.076 124.825 122.820 -0.117 0.000 2.610 279 A HA 0.140 4.493 4.320 0.055 0.000 0.299 279 A C 0.173 177.723 177.584 -0.056 0.000 1.487 279 A CA 1.113 53.086 52.037 -0.107 0.000 0.743 279 A CB -1.940 17.026 19.000 -0.058 0.000 1.070 279 A HN 1.395 nan 8.150 nan 0.000 0.439 280 A N -1.118 121.664 122.820 -0.064 0.000 2.597 280 A HA 0.801 5.154 4.320 0.055 0.000 0.292 280 A C -0.118 177.446 177.584 -0.033 0.000 1.057 280 A CA 0.521 52.546 52.037 -0.019 0.000 0.674 280 A CB 0.100 19.107 19.000 0.011 0.000 1.278 280 A HN 1.799 nan 8.150 nan 0.000 0.416 281 S N -0.012 115.676 115.700 -0.021 0.000 2.513 281 S HA 0.429 4.931 4.470 0.055 0.000 0.276 281 S C 0.799 175.367 174.600 -0.054 0.000 1.254 281 S CA -0.434 57.717 58.200 -0.083 0.000 1.053 281 S CB 0.616 63.760 63.200 -0.093 0.000 0.958 281 S HN 1.304 nan 8.310 nan 0.000 0.491 282 L N 6.367 127.552 121.223 -0.063 0.000 2.071 282 L HA 0.371 4.743 4.340 0.055 0.000 0.201 282 L C 2.351 179.253 176.870 0.052 0.000 1.076 282 L CA 2.271 57.138 54.840 0.046 0.000 0.755 282 L CB -1.540 40.530 42.059 0.018 0.000 0.915 282 L HN 0.793 nan 8.230 nan 0.000 0.445 283 A N -1.308 121.445 122.820 -0.112 0.000 1.930 283 A HA -0.184 4.169 4.320 0.055 0.000 0.217 283 A C 2.088 179.669 177.584 -0.005 0.000 1.175 283 A CA 1.539 53.537 52.037 -0.066 0.000 0.627 283 A CB -0.874 18.033 19.000 -0.156 0.000 0.815 283 A HN 0.534 nan 8.150 nan 0.000 0.443 284 Y N 0.089 120.363 120.300 -0.043 0.000 2.133 284 Y HA -0.048 4.534 4.550 0.054 0.000 0.287 284 Y C 0.001 175.807 175.900 -0.156 0.000 1.134 284 Y CA 1.130 59.151 58.100 -0.131 0.000 1.133 284 Y CB -2.199 36.191 38.460 -0.117 0.000 0.987 284 Y HN 0.275 nan 8.280 nan 0.000 0.502 285 P HA -0.160 nan 4.420 nan 0.000 0.216 285 P C 0.631 177.812 177.300 -0.199 0.000 1.150 285 P CA 1.768 64.703 63.100 -0.276 0.000 0.837 285 P CB -0.239 31.066 31.700 -0.658 0.000 0.786 286 Y N -2.879 117.560 120.300 0.230 0.000 2.493 286 Y HA 0.189 4.772 4.550 0.054 0.000 0.275 286 Y C 0.553 176.627 175.900 0.291 0.000 1.183 286 Y CA -0.513 57.722 58.100 0.225 0.000 1.258 286 Y CB -1.557 37.006 38.460 0.171 0.000 1.108 286 Y HN 0.140 nan 8.280 nan 0.000 0.521 287 H N -0.084 119.086 119.070 0.166 0.000 2.692 287 H HA -0.164 4.424 4.556 0.055 0.000 0.316 287 H C -0.206 175.211 175.328 0.148 0.000 1.176 287 H CA 0.246 56.381 56.048 0.145 0.000 1.142 287 H CB -1.472 28.355 29.762 0.108 0.000 1.475 287 H HN 0.310 nan 8.280 nan 0.000 0.423 288 L N 0.815 122.170 121.223 0.220 0.000 2.436 288 L HA 0.298 4.671 4.340 0.055 0.000 0.265 288 L C 0.773 177.712 176.870 0.114 0.000 1.168 288 L CA 0.364 55.302 54.840 0.164 0.000 0.815 288 L CB 0.692 42.842 42.059 0.151 0.000 1.109 288 L HN 0.055 nan 8.230 nan 0.000 0.462 289 K N 1.340 121.795 120.400 0.092 0.000 2.512 289 K HA 0.255 4.608 4.320 0.055 0.000 0.263 289 K C -1.048 175.579 176.600 0.044 0.000 0.966 289 K CA -0.870 55.460 56.287 0.071 0.000 0.851 289 K CB 2.180 34.729 32.500 0.082 0.000 1.395 289 K HN 0.555 nan 8.250 nan 0.000 0.440 290 E N 0.073 120.288 120.200 0.025 0.000 2.417 290 E HA 0.184 4.567 4.350 0.055 0.000 0.261 290 E C 0.527 177.137 176.600 0.018 0.000 1.000 290 E CA 1.157 57.563 56.400 0.010 0.000 0.919 290 E CB -0.011 29.685 29.700 -0.008 0.000 0.955 290 E HN 0.751 nan 8.360 nan 0.000 0.455 291 G N 3.864 112.674 108.800 0.017 0.000 2.211 291 G HA2 -0.240 3.752 3.960 0.055 0.000 0.201 291 G HA3 -0.240 3.752 3.960 0.055 0.000 0.201 291 G C 0.262 175.179 174.900 0.028 0.000 0.997 291 G CA -0.006 45.104 45.100 0.017 0.000 0.652 291 G HN 0.529 nan 8.290 nan 0.000 0.500 292 M N 2.351 121.974 119.600 0.039 0.000 2.240 292 M HA 0.421 4.933 4.480 0.055 0.000 0.333 292 M C 1.347 177.675 176.300 0.046 0.000 1.110 292 M CA 0.202 55.530 55.300 0.048 0.000 1.173 292 M CB 0.945 33.584 32.600 0.064 0.000 1.458 292 M HN 0.500 nan 8.290 nan 0.000 0.458 293 S N 1.548 117.276 115.700 0.046 0.000 2.572 293 S HA 0.576 5.078 4.470 0.055 0.000 0.279 293 S C -0.378 174.253 174.600 0.052 0.000 1.341 293 S CA -0.948 57.278 58.200 0.043 0.000 1.043 293 S CB 0.749 63.972 63.200 0.039 0.000 0.887 293 S HN 0.751 nan 8.310 nan 0.000 0.516 294 A N 2.513 125.361 122.820 0.046 0.000 2.381 294 A HA 0.778 5.131 4.320 0.055 0.000 0.299 294 A C -0.273 177.337 177.584 0.043 0.000 1.049 294 A CA -0.884 51.183 52.037 0.050 0.000 0.715 294 A CB 1.334 20.360 19.000 0.043 0.000 1.222 294 A HN 0.904 nan 8.150 nan 0.000 0.428 295 R N 1.891 122.420 120.500 0.048 0.000 2.621 295 R HA 0.718 5.091 4.340 0.055 0.000 0.284 295 R C -2.326 173.998 176.300 0.039 0.000 0.998 295 R CA -0.376 55.747 56.100 0.038 0.000 0.895 295 R CB 2.252 32.574 30.300 0.036 0.000 1.195 295 R HN 0.634 nan 8.270 nan 0.000 0.450 296 V N 3.934 123.863 119.914 0.025 0.000 2.789 296 V HA 0.561 4.714 4.120 0.055 0.000 0.311 296 V C -1.439 174.662 176.094 0.012 0.000 1.073 296 V CA -0.270 62.042 62.300 0.020 0.000 0.921 296 V CB 2.132 33.958 31.823 0.006 0.000 1.009 296 V HN 0.972 nan 8.190 nan 0.000 0.426 297 E N 4.736 124.944 120.200 0.013 0.000 2.390 297 E HA 0.767 5.150 4.350 0.055 0.000 0.280 297 E C -1.019 175.585 176.600 0.008 0.000 0.992 297 E CA -0.841 55.563 56.400 0.007 0.000 0.790 297 E CB 2.040 31.745 29.700 0.008 0.000 1.248 297 E HN 0.810 nan 8.360 nan 0.000 0.447 298 A N 0.000 122.821 122.820 0.002 0.000 2.254 298 A HA 0.000 4.353 4.320 0.055 0.000 0.244 298 A CA 0.000 52.039 52.037 0.004 0.000 0.836 298 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486