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 1fsg_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMASKPIEDY GKGKGRIEPM YIPDNTFYNA DDFLVPPHCK PYIDKILLPG DATA SEQUENCE GLVKDRVEKL AYDIHRTYFG EELHIICILK GSRGFFNLLI DYLATIQKYS DATA SEQUENCE GRESSVPPFF EHYVRLKSYQ NDNSTGQLTV LSDDLSIFRD KHVLIVEDIV DATA SEQUENCE DTGFTLTEFG ERLKAVGPKS MRIATLVEKR TDRSNSLKGD FVGFSIEDVW DATA SEQUENCE IVGCCYDFNE MFRDFDHVAV LSDAARKKFE K 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.308 175.328 -0.033 0.000 0.993 0 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 0 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 1 M N 0.093 119.661 119.600 -0.053 0.000 2.394 1 M HA 0.404 4.884 4.480 -0.001 0.000 0.266 1 M C 2.135 178.299 176.300 -0.227 0.000 1.098 1 M CA 1.386 56.595 55.300 -0.151 0.000 1.149 1 M CB -0.819 31.705 32.600 -0.126 0.000 1.369 1 M HN 0.351 nan 8.290 nan 0.000 0.450 2 A N 0.996 123.668 122.820 -0.247 0.000 2.021 2 A HA 0.059 4.379 4.320 -0.001 0.000 0.216 2 A C 1.414 178.888 177.584 -0.183 0.000 1.163 2 A CA 0.589 52.380 52.037 -0.409 0.000 0.676 2 A CB -0.603 17.999 19.000 -0.662 0.000 0.818 2 A HN 0.535 nan 8.150 nan 0.000 0.453 3 S N -0.046 115.633 115.700 -0.034 0.000 2.568 3 S HA 0.418 4.888 4.470 -0.001 0.000 0.282 3 S C -0.284 174.331 174.600 0.025 0.000 1.338 3 S CA -0.044 58.207 58.200 0.085 0.000 1.045 3 S CB 0.842 64.076 63.200 0.056 0.000 0.873 3 S HN 0.476 nan 8.310 nan 0.000 0.516 4 K N 2.090 122.532 120.400 0.071 0.000 2.580 4 K HA 0.381 4.700 4.320 -0.001 0.000 0.258 4 K C -3.338 173.296 176.600 0.056 0.000 0.936 4 K CA -1.507 54.805 56.287 0.042 0.000 0.852 4 K CB 1.416 33.943 32.500 0.046 0.000 1.329 4 K HN 0.411 nan 8.250 nan 0.000 0.430 5 P HA 0.040 nan 4.420 nan 0.000 0.265 5 P C 0.870 178.200 177.300 0.051 0.000 1.193 5 P CA -0.475 62.646 63.100 0.036 0.000 0.765 5 P CB 0.437 32.151 31.700 0.023 0.000 0.823 6 I N 2.086 122.681 120.570 0.042 0.000 2.286 6 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 6 I C 1.478 177.636 176.117 0.068 0.000 1.115 6 I CA 1.703 63.028 61.300 0.042 0.000 1.392 6 I CB -1.072 36.927 38.000 -0.001 0.000 1.065 6 I HN 0.437 nan 8.210 nan 0.000 0.418 7 E N 0.741 120.972 120.200 0.051 0.000 2.333 7 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 7 E C 1.322 177.962 176.600 0.068 0.000 1.007 7 E CA 0.683 57.116 56.400 0.055 0.000 0.845 7 E CB -0.289 29.429 29.700 0.031 0.000 0.766 7 E HN 0.404 nan 8.360 nan 0.000 0.507 8 D N -0.645 119.796 120.400 0.068 0.000 2.349 8 D HA -0.074 4.565 4.640 -0.001 0.000 0.224 8 D C -0.189 176.154 176.300 0.071 0.000 1.029 8 D CA 0.023 54.052 54.000 0.048 0.000 0.879 8 D CB -0.292 40.522 40.800 0.023 0.000 0.906 8 D HN 0.219 nan 8.370 nan 0.000 0.528 9 Y N 1.266 121.564 120.300 -0.003 0.000 2.805 9 Y HA 0.204 4.754 4.550 -0.001 0.000 0.331 9 Y C 1.606 177.508 175.900 0.003 0.000 1.241 9 Y CA 1.146 59.247 58.100 0.001 0.000 1.546 9 Y CB 0.338 38.795 38.460 -0.005 0.000 1.248 9 Y HN 0.206 nan 8.280 nan 0.000 0.559 10 G N 4.517 112.937 108.800 -0.634 0.000 2.179 10 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 10 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 10 G C 1.052 175.824 174.900 -0.214 0.000 0.977 10 G CA 0.549 45.341 45.100 -0.514 0.000 0.641 10 G HN 0.663 nan 8.290 nan 0.000 0.533 11 K N 0.175 120.492 120.400 -0.139 0.000 2.356 11 K HA 0.368 4.688 4.320 -0.001 0.000 0.195 11 K C 1.873 178.422 176.600 -0.084 0.000 1.037 11 K CA 0.465 56.704 56.287 -0.081 0.000 1.014 11 K CB 0.095 32.567 32.500 -0.047 0.000 0.815 11 K HN 1.236 nan 8.250 nan 0.000 0.507 12 G N 3.174 111.908 108.800 -0.111 0.000 2.283 12 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.280 12 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.280 12 G C -0.152 174.688 174.900 -0.100 0.000 1.029 12 G CA 0.466 45.497 45.100 -0.114 0.000 0.840 12 G HN 0.315 nan 8.290 nan 0.000 0.505 13 K N 0.088 120.436 120.400 -0.086 0.000 2.416 13 K HA 0.428 4.747 4.320 -0.001 0.000 0.283 13 K C 1.607 178.156 176.600 -0.086 0.000 1.037 13 K CA 0.818 57.063 56.287 -0.069 0.000 0.995 13 K CB -0.218 32.252 32.500 -0.050 0.000 0.938 13 K HN 1.378 nan 8.250 nan 0.000 0.475 14 G N 3.475 112.231 108.800 -0.074 0.000 2.148 14 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.254 14 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.254 14 G C 0.039 174.881 174.900 -0.097 0.000 0.981 14 G CA 0.741 45.795 45.100 -0.077 0.000 0.670 14 G HN 0.793 nan 8.290 nan 0.000 0.528 15 R N -0.267 120.165 120.500 -0.114 0.000 2.707 15 R HA 0.584 4.924 4.340 -0.001 0.000 0.270 15 R C 0.326 176.579 176.300 -0.078 0.000 1.083 15 R CA -0.616 55.401 56.100 -0.138 0.000 1.182 15 R CB 0.686 30.892 30.300 -0.156 0.000 1.084 15 R HN 0.225 nan 8.270 nan 0.000 0.528 16 I N 2.325 122.861 120.570 -0.057 0.000 2.396 16 I HA 0.047 4.217 4.170 -0.001 0.000 0.289 16 I C 0.534 176.642 176.117 -0.015 0.000 1.056 16 I CA -0.291 60.999 61.300 -0.015 0.000 1.365 16 I CB 0.949 38.963 38.000 0.023 0.000 1.407 16 I HN 0.538 nan 8.210 nan 0.000 0.509 17 E N 8.218 128.412 120.200 -0.010 0.000 2.415 17 E HA 0.124 4.474 4.350 -0.001 0.000 0.262 17 E C -1.970 174.633 176.600 0.005 0.000 1.038 17 E CA -1.250 55.150 56.400 0.001 0.000 0.921 17 E CB 0.086 29.790 29.700 0.008 0.000 0.950 17 E HN 0.378 nan 8.360 nan 0.000 0.438 18 P HA 0.045 nan 4.420 nan 0.000 0.275 18 P C 0.033 177.338 177.300 0.007 0.000 1.266 18 P CA -0.438 62.649 63.100 -0.022 0.000 0.793 18 P CB 0.569 32.258 31.700 -0.018 0.000 1.074 19 M N 1.452 121.018 119.600 -0.057 0.000 2.269 19 M HA 0.030 4.510 4.480 -0.001 0.000 0.350 19 M C -0.972 175.411 176.300 0.137 0.000 1.429 19 M CA -0.078 55.242 55.300 0.032 0.000 1.063 19 M CB -0.318 32.276 32.600 -0.010 0.000 1.841 19 M HN 0.313 nan 8.290 nan 0.000 0.455 20 Y N 6.700 127.021 120.300 0.036 0.000 2.367 20 Y HA 0.371 4.920 4.550 -0.001 0.000 0.342 20 Y C -0.730 175.186 175.900 0.027 0.000 0.979 20 Y CA -0.870 57.246 58.100 0.028 0.000 1.161 20 Y CB 0.571 39.032 38.460 0.003 0.000 1.155 20 Y HN 0.496 nan 8.280 nan 0.000 0.503 21 I N 9.538 129.940 120.570 -0.279 0.000 2.297 21 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 21 I C -2.270 173.628 176.117 -0.364 0.000 1.033 21 I CA -2.740 58.427 61.300 -0.221 0.000 1.253 21 I CB 0.535 38.405 38.000 -0.216 0.000 1.396 21 I HN 0.511 nan 8.210 nan 0.000 0.476 22 P HA 0.075 nan 4.420 nan 0.000 0.270 22 P C -0.498 176.703 177.300 -0.166 0.000 1.223 22 P CA -0.294 62.778 63.100 -0.046 0.000 0.785 22 P CB 0.514 32.252 31.700 0.065 0.000 0.923 23 D N 1.245 121.584 120.400 -0.102 0.000 2.548 23 D HA -0.079 4.560 4.640 -0.001 0.000 0.231 23 D C 0.877 177.090 176.300 -0.145 0.000 1.142 23 D CA 1.002 54.934 54.000 -0.114 0.000 0.866 23 D CB -0.552 40.230 40.800 -0.031 0.000 1.190 23 D HN 0.442 nan 8.370 nan 0.000 0.469 24 N N -0.273 118.321 118.700 -0.178 0.000 2.747 24 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 24 N C -1.228 174.109 175.510 -0.288 0.000 1.107 24 N CA 0.912 53.899 53.050 -0.105 0.000 0.707 24 N CB -0.776 37.732 38.487 0.036 0.000 1.054 24 N HN 0.283 nan 8.380 nan 0.000 0.555 25 T N 1.081 115.246 114.554 -0.648 0.000 2.801 25 T HA 0.569 4.919 4.350 -0.001 0.000 0.306 25 T C -0.595 173.606 174.700 -0.832 0.000 1.020 25 T CA -0.100 61.674 62.100 -0.543 0.000 0.948 25 T CB 0.139 68.778 68.868 -0.381 0.000 0.962 25 T HN 0.195 nan 8.240 nan 0.000 0.465 26 F N 1.315 121.162 119.950 -0.172 0.000 2.601 26 F HA 0.512 5.038 4.527 -0.001 0.000 0.309 26 F C -0.402 175.286 175.800 -0.186 0.000 1.089 26 F CA -1.404 56.516 58.000 -0.133 0.000 0.940 26 F CB 1.535 40.498 39.000 -0.062 0.000 1.273 26 F HN 0.406 nan 8.300 nan 0.000 0.450 27 Y N 0.699 121.119 120.300 0.200 0.000 2.326 27 Y HA 0.308 4.857 4.550 -0.000 0.000 0.324 27 Y C 0.309 176.320 175.900 0.186 0.000 1.291 27 Y CA -0.608 57.609 58.100 0.195 0.000 1.348 27 Y CB 0.589 39.209 38.460 0.265 0.000 1.294 27 Y HN 0.391 nan 8.280 nan 0.000 0.525 28 N N 0.501 119.421 118.700 0.367 0.000 2.426 28 N HA 0.262 5.002 4.740 -0.001 0.000 0.275 28 N C 0.469 176.162 175.510 0.306 0.000 1.019 28 N CA 0.023 53.214 53.050 0.235 0.000 0.941 28 N CB 1.710 40.291 38.487 0.156 0.000 1.123 28 N HN 0.837 nan 8.380 nan 0.000 0.486 29 A N 2.060 124.997 122.820 0.196 0.000 1.986 29 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 29 A C 1.396 179.136 177.584 0.260 0.000 1.171 29 A CA 1.794 53.965 52.037 0.224 0.000 0.640 29 A CB -0.384 18.673 19.000 0.095 0.000 0.811 29 A HN 0.749 nan 8.150 nan 0.000 0.451 30 D N -0.120 120.375 120.400 0.159 0.000 2.350 30 D HA -0.114 4.526 4.640 -0.001 0.000 0.216 30 D C 0.529 176.876 176.300 0.078 0.000 0.968 30 D CA 1.086 55.148 54.000 0.103 0.000 0.894 30 D CB -0.509 40.324 40.800 0.055 0.000 0.909 30 D HN 0.382 nan 8.370 nan 0.000 0.520 31 D N -0.977 119.471 120.400 0.080 0.000 2.340 31 D HA 0.086 4.726 4.640 -0.001 0.000 0.220 31 D C -0.150 175.902 176.300 -0.413 0.000 1.039 31 D CA 0.187 54.093 54.000 -0.155 0.000 0.866 31 D CB 0.091 40.751 40.800 -0.233 0.000 0.913 31 D HN 0.255 nan 8.370 nan 0.000 0.523 32 F N -0.120 119.813 119.950 -0.029 0.000 2.575 32 F HA 0.354 4.881 4.527 -0.001 0.000 0.330 32 F C 0.083 175.916 175.800 0.055 0.000 1.056 32 F CA -1.428 56.546 58.000 -0.043 0.000 0.964 32 F CB 1.225 40.119 39.000 -0.178 0.000 1.258 32 F HN -0.338 nan 8.300 nan 0.000 0.484 33 L N 2.368 123.759 121.223 0.280 0.000 2.313 33 L HA 0.520 4.860 4.340 -0.001 0.000 0.282 33 L C -0.855 176.216 176.870 0.335 0.000 1.092 33 L CA -0.120 54.862 54.840 0.237 0.000 0.831 33 L CB 0.509 42.677 42.059 0.182 0.000 1.159 33 L HN 0.324 nan 8.230 nan 0.000 0.442 34 V N 7.704 127.779 119.914 0.268 0.000 2.378 34 V HA 0.473 4.593 4.120 -0.001 0.000 0.288 34 V C -1.968 174.212 176.094 0.143 0.000 1.016 34 V CA -1.382 61.082 62.300 0.274 0.000 0.840 34 V CB 1.337 33.249 31.823 0.148 0.000 0.994 34 V HN 0.729 nan 8.190 nan 0.000 0.431 35 P HA 0.248 nan 4.420 nan 0.000 0.272 35 P C -2.355 174.961 177.300 0.026 0.000 1.230 35 P CA -1.584 61.575 63.100 0.099 0.000 0.788 35 P CB 0.668 32.464 31.700 0.159 0.000 0.949 36 P HA -0.200 nan 4.420 nan 0.000 0.216 36 P C 1.507 178.883 177.300 0.128 0.000 1.150 36 P CA 1.672 64.835 63.100 0.105 0.000 0.843 36 P CB -0.537 31.242 31.700 0.130 0.000 0.787 37 H N -2.335 116.806 119.070 0.119 0.000 2.524 37 H HA 0.068 4.624 4.556 -0.000 0.000 0.282 37 H C 1.147 176.639 175.328 0.274 0.000 1.016 37 H CA 0.955 57.107 56.048 0.173 0.000 1.270 37 H CB -1.207 28.630 29.762 0.125 0.000 1.394 37 H HN 0.158 nan 8.280 nan 0.000 0.568 38 C N 0.686 119.870 119.300 -0.194 0.000 2.791 38 C HA 0.167 4.627 4.460 -0.001 0.000 0.288 38 C C 2.633 177.596 174.990 -0.046 0.000 1.271 38 C CA -0.385 58.604 59.018 -0.047 0.000 1.726 38 C CB 0.075 27.551 27.740 -0.439 0.000 2.145 38 C HN 0.469 nan 8.230 nan 0.000 0.572 39 K N 1.601 121.946 120.400 -0.092 0.000 2.074 39 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 39 K C -0.699 175.782 176.600 -0.198 0.000 1.048 39 K CA 1.689 57.908 56.287 -0.114 0.000 0.926 39 K CB -1.203 31.259 32.500 -0.063 0.000 0.713 39 K HN 0.365 nan 8.250 nan 0.000 0.444 40 P HA -0.096 nan 4.420 nan 0.000 0.234 40 P C 0.274 177.207 177.300 -0.610 0.000 1.167 40 P CA 1.166 63.907 63.100 -0.598 0.000 0.763 40 P CB 0.020 31.119 31.700 -1.002 0.000 0.835 41 Y N -2.350 117.958 120.300 0.013 0.000 2.423 41 Y HA 0.232 4.782 4.550 -0.001 0.000 0.257 41 Y C 0.887 176.691 175.900 -0.161 0.000 1.087 41 Y CA -0.572 57.533 58.100 0.008 0.000 1.258 41 Y CB 0.738 39.341 38.460 0.237 0.000 1.237 41 Y HN -0.238 nan 8.280 nan 0.000 0.517 42 I N 1.606 122.110 120.570 -0.111 0.000 2.355 42 I HA 0.181 4.351 4.170 -0.001 0.000 0.288 42 I C -0.404 175.636 176.117 -0.127 0.000 0.999 42 I CA -0.151 61.023 61.300 -0.210 0.000 1.163 42 I CB 1.388 39.146 38.000 -0.404 0.000 1.316 42 I HN 0.254 nan 8.210 nan 0.000 0.454 43 D N 4.252 124.580 120.400 -0.119 0.000 2.504 43 D HA 0.128 4.768 4.640 -0.001 0.000 0.276 43 D C 0.284 176.533 176.300 -0.084 0.000 1.073 43 D CA 0.556 54.503 54.000 -0.088 0.000 0.905 43 D CB 1.135 41.873 40.800 -0.104 0.000 1.350 43 D HN 0.411 nan 8.370 nan 0.000 0.496 44 K N 1.268 121.581 120.400 -0.146 0.000 2.323 44 K HA 0.429 4.749 4.320 -0.001 0.000 0.259 44 K C -0.677 175.893 176.600 -0.050 0.000 0.947 44 K CA -0.602 55.580 56.287 -0.175 0.000 0.819 44 K CB 2.669 34.817 32.500 -0.586 0.000 1.109 44 K HN -0.156 nan 8.250 nan 0.000 0.429 45 I N 4.909 125.527 120.570 0.082 0.000 2.330 45 I HA 0.063 4.232 4.170 -0.001 0.000 0.289 45 I C 0.927 177.185 176.117 0.235 0.000 1.001 45 I CA -0.371 60.963 61.300 0.056 0.000 1.193 45 I CB 1.126 38.987 38.000 -0.231 0.000 1.345 45 I HN 0.631 nan 8.210 nan 0.000 0.461 46 L N 8.230 129.565 121.223 0.187 0.000 2.049 46 L HA 0.182 4.521 4.340 -0.001 0.000 0.203 46 L C 0.455 177.308 176.870 -0.029 0.000 1.074 46 L CA 1.899 56.807 54.840 0.113 0.000 0.749 46 L CB 0.204 42.284 42.059 0.035 0.000 0.907 46 L HN 0.457 nan 8.230 nan 0.000 0.439 47 L N 0.813 121.958 121.223 -0.130 0.000 2.377 47 L HA 0.424 4.764 4.340 -0.001 0.000 0.270 47 L C -2.343 174.420 176.870 -0.179 0.000 0.991 47 L CA -1.949 52.750 54.840 -0.234 0.000 0.851 47 L CB 1.271 43.027 42.059 -0.504 0.000 1.218 47 L HN -0.089 nan 8.230 nan 0.000 0.420 48 P HA -0.018 nan 4.420 nan 0.000 0.265 48 P C 1.010 178.318 177.300 0.013 0.000 1.187 48 P CA 0.224 63.228 63.100 -0.160 0.000 0.766 48 P CB 1.000 32.602 31.700 -0.163 0.000 0.820 49 G N 3.073 111.952 108.800 0.131 0.000 2.469 49 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 49 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 49 G C 1.684 176.615 174.900 0.051 0.000 1.136 49 G CA 0.984 46.080 45.100 -0.007 0.000 0.759 49 G HN 0.630 nan 8.290 nan 0.000 0.562 50 G N 0.453 109.312 108.800 0.097 0.000 2.421 50 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.217 50 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.217 50 G C 1.693 176.658 174.900 0.108 0.000 1.143 50 G CA 0.876 46.034 45.100 0.096 0.000 0.784 50 G HN 0.407 nan 8.290 nan 0.000 0.541 51 L N 0.999 122.282 121.223 0.100 0.000 2.093 51 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 51 L C 2.856 179.887 176.870 0.268 0.000 1.085 51 L CA 1.287 56.219 54.840 0.154 0.000 0.755 51 L CB -0.546 41.584 42.059 0.119 0.000 0.904 51 L HN 0.067 nan 8.230 nan 0.000 0.435 52 V N 0.135 120.176 119.914 0.212 0.000 2.252 52 V HA -0.392 3.728 4.120 -0.001 0.000 0.249 52 V C 2.689 178.934 176.094 0.251 0.000 1.056 52 V CA 2.397 64.872 62.300 0.291 0.000 1.022 52 V CB -0.748 31.165 31.823 0.150 0.000 0.641 52 V HN 0.550 nan 8.190 nan 0.000 0.445 53 K N -0.313 120.205 120.400 0.196 0.000 2.057 53 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 53 K C 1.880 178.608 176.600 0.214 0.000 1.049 53 K CA 1.955 58.382 56.287 0.233 0.000 0.931 53 K CB -0.266 32.348 32.500 0.190 0.000 0.714 53 K HN 0.474 nan 8.250 nan 0.000 0.440 54 D N 0.167 120.659 120.400 0.153 0.000 2.123 54 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 54 D C 2.058 178.364 176.300 0.010 0.000 0.992 54 D CA 0.866 54.916 54.000 0.083 0.000 0.833 54 D CB -0.035 40.816 40.800 0.085 0.000 0.954 54 D HN 0.110 nan 8.370 nan 0.000 0.455 55 R N 0.510 121.035 120.500 0.041 0.000 2.092 55 R HA -0.018 4.321 4.340 -0.001 0.000 0.231 55 R C 2.372 178.623 176.300 -0.083 0.000 1.119 55 R CA 0.253 56.301 56.100 -0.087 0.000 0.970 55 R CB -0.864 29.247 30.300 -0.315 0.000 0.864 55 R HN 0.160 nan 8.270 nan 0.000 0.440 56 V N 1.200 121.129 119.914 0.025 0.000 2.490 56 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 56 V C 2.418 178.374 176.094 -0.229 0.000 1.061 56 V CA 1.880 64.230 62.300 0.082 0.000 1.064 56 V CB -0.495 31.524 31.823 0.327 0.000 0.670 56 V HN 0.412 nan 8.190 nan 0.000 0.461 57 E N 0.552 120.400 120.200 -0.586 0.000 2.058 57 E HA -0.334 4.015 4.350 -0.001 0.000 0.194 57 E C 2.219 178.569 176.600 -0.416 0.000 0.997 57 E CA 1.820 57.580 56.400 -1.067 0.000 0.801 57 E CB -0.060 29.158 29.700 -0.803 0.000 0.746 57 E HN 0.449 nan 8.360 nan 0.000 0.450 58 K N 0.767 121.037 120.400 -0.217 0.000 2.057 58 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 58 K C 2.125 178.730 176.600 0.007 0.000 1.050 58 K CA 1.208 57.449 56.287 -0.076 0.000 0.935 58 K CB -0.456 32.002 32.500 -0.069 0.000 0.715 58 K HN 0.208 nan 8.250 nan 0.000 0.439 59 L N 0.074 121.290 121.223 -0.012 0.000 2.042 59 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 59 L C 2.471 179.323 176.870 -0.031 0.000 1.076 59 L CA 1.476 56.343 54.840 0.044 0.000 0.749 59 L CB -0.783 41.350 42.059 0.123 0.000 0.893 59 L HN 0.272 nan 8.230 nan 0.000 0.432 60 A N -0.797 121.985 122.820 -0.063 0.000 1.933 60 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 60 A C 2.192 179.775 177.584 -0.001 0.000 1.175 60 A CA 1.552 53.547 52.037 -0.070 0.000 0.628 60 A CB -0.863 18.100 19.000 -0.062 0.000 0.814 60 A HN 0.475 nan 8.150 nan 0.000 0.444 61 Y N 1.264 121.514 120.300 -0.084 0.000 2.181 61 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 61 Y C 1.849 177.776 175.900 0.044 0.000 1.146 61 Y CA 2.035 60.133 58.100 -0.003 0.000 1.164 61 Y CB -0.149 38.289 38.460 -0.036 0.000 0.982 61 Y HN 0.366 nan 8.280 nan 0.000 0.515 62 D N 0.257 120.701 120.400 0.074 0.000 2.149 62 D HA -0.210 4.430 4.640 -0.001 0.000 0.198 62 D C 2.256 178.504 176.300 -0.086 0.000 0.990 62 D CA 1.887 55.918 54.000 0.050 0.000 0.839 62 D CB -0.351 40.586 40.800 0.228 0.000 0.948 62 D HN 0.464 nan 8.370 nan 0.000 0.460 63 I N 0.170 120.565 120.570 -0.292 0.000 2.286 63 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 63 I C 2.396 178.488 176.117 -0.043 0.000 1.104 63 I CA 0.861 61.931 61.300 -0.383 0.000 1.397 63 I CB -0.248 37.459 38.000 -0.488 0.000 1.072 63 I HN 0.034 nan 8.210 nan 0.000 0.417 64 H N 1.664 120.660 119.070 -0.123 0.000 2.319 64 H HA -0.169 4.387 4.556 -0.001 0.000 0.297 64 H C 2.294 177.563 175.328 -0.099 0.000 1.097 64 H CA 1.860 57.866 56.048 -0.070 0.000 1.285 64 H CB -0.034 29.645 29.762 -0.140 0.000 1.368 64 H HN 0.104 nan 8.280 nan 0.000 0.495 65 R N -0.851 119.434 120.500 -0.358 0.000 2.189 65 R HA -0.060 4.279 4.340 -0.001 0.000 0.223 65 R C 1.958 178.117 176.300 -0.235 0.000 1.092 65 R CA 1.520 57.395 56.100 -0.376 0.000 0.989 65 R CB 0.010 30.114 30.300 -0.327 0.000 0.876 65 R HN 0.410 nan 8.270 nan 0.000 0.457 66 T N -0.766 113.659 114.554 -0.214 0.000 2.937 66 T HA -0.040 4.309 4.350 -0.001 0.000 0.260 66 T C 0.963 175.407 174.700 -0.427 0.000 1.051 66 T CA 1.064 62.957 62.100 -0.346 0.000 1.141 66 T CB -0.008 68.586 68.868 -0.457 0.000 0.879 66 T HN 0.306 nan 8.240 nan 0.000 0.459 67 Y N -0.674 119.580 120.300 -0.078 0.000 2.453 67 Y HA 0.419 4.969 4.550 -0.001 0.000 0.247 67 Y C 0.490 176.355 175.900 -0.058 0.000 1.124 67 Y CA -1.568 56.485 58.100 -0.079 0.000 1.243 67 Y CB 0.216 38.643 38.460 -0.054 0.000 1.213 67 Y HN 0.115 nan 8.280 nan 0.000 0.523 68 F N 1.524 121.421 119.950 -0.087 0.000 2.623 68 F HA 0.285 4.812 4.527 -0.001 0.000 0.383 68 F C 1.321 177.101 175.800 -0.033 0.000 1.077 68 F CA 1.540 59.478 58.000 -0.104 0.000 1.268 68 F CB 0.475 39.279 39.000 -0.327 0.000 1.053 68 F HN 0.333 nan 8.300 nan 0.000 0.571 69 G N 3.254 111.504 108.800 -0.916 0.000 2.195 69 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.246 69 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.246 69 G C -0.094 174.660 174.900 -0.243 0.000 0.984 69 G CA 0.078 44.769 45.100 -0.683 0.000 0.633 69 G HN 0.620 nan 8.290 nan 0.000 0.525 70 E N 0.389 120.524 120.200 -0.108 0.000 2.227 70 E HA 0.391 4.740 4.350 -0.001 0.000 0.268 70 E C -0.171 176.493 176.600 0.106 0.000 0.907 70 E CA -0.725 55.709 56.400 0.056 0.000 0.786 70 E CB 1.654 31.434 29.700 0.133 0.000 1.191 70 E HN 0.433 nan 8.360 nan 0.000 0.411 71 E N 2.137 122.455 120.200 0.197 0.000 2.366 71 E HA 0.091 4.440 4.350 -0.001 0.000 0.266 71 E C -0.998 175.753 176.600 0.251 0.000 1.015 71 E CA -0.237 56.314 56.400 0.252 0.000 0.906 71 E CB 0.419 30.309 29.700 0.316 0.000 0.979 71 E HN 0.100 nan 8.360 nan 0.000 0.443 72 L N 6.483 127.755 121.223 0.081 0.000 2.343 72 L HA 0.288 4.628 4.340 -0.001 0.000 0.278 72 L C -1.511 175.329 176.870 -0.049 0.000 0.996 72 L CA -0.526 54.285 54.840 -0.048 0.000 0.831 72 L CB 1.478 43.378 42.059 -0.266 0.000 1.232 72 L HN 0.580 nan 8.230 nan 0.000 0.413 73 H N 6.499 125.700 119.070 0.219 0.000 2.597 73 H HA 0.393 4.949 4.556 -0.001 0.000 0.303 73 H C -0.698 174.773 175.328 0.238 0.000 1.057 73 H CA -0.280 55.998 56.048 0.384 0.000 1.261 73 H CB 2.008 32.032 29.762 0.436 0.000 1.397 73 H HN 0.598 nan 8.280 nan 0.000 0.461 74 I N 5.229 126.000 120.570 0.335 0.000 2.354 74 I HA 0.280 4.450 4.170 -0.001 0.000 0.292 74 I C -0.590 175.680 176.117 0.255 0.000 0.989 74 I CA -0.779 60.640 61.300 0.198 0.000 1.188 74 I CB 0.865 38.899 38.000 0.056 0.000 1.342 74 I HN 0.436 nan 8.210 nan 0.000 0.457 75 I N 7.745 128.377 120.570 0.104 0.000 2.355 75 I HA 0.229 4.398 4.170 -0.001 0.000 0.288 75 I C -0.274 175.707 176.117 -0.227 0.000 0.999 75 I CA -0.570 60.696 61.300 -0.056 0.000 1.163 75 I CB 1.419 39.370 38.000 -0.083 0.000 1.316 75 I HN 0.538 nan 8.210 nan 0.000 0.454 76 C N 8.276 127.180 119.300 -0.660 0.000 2.482 76 C HA 0.379 4.839 4.460 -0.001 0.000 0.378 76 C C 0.406 175.180 174.990 -0.360 0.000 1.284 76 C CA -0.568 57.960 59.018 -0.817 0.000 1.826 76 C CB -0.721 26.087 27.740 -1.555 0.000 2.473 76 C HN 0.515 nan 8.230 nan 0.000 0.562 77 I N 8.479 128.923 120.570 -0.210 0.000 2.308 77 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 77 I C 0.434 176.497 176.117 -0.090 0.000 1.078 77 I CA 0.121 61.329 61.300 -0.154 0.000 1.292 77 I CB 0.066 37.999 38.000 -0.112 0.000 1.423 77 I HN 0.605 nan 8.210 nan 0.000 0.493 78 L N 6.668 127.845 121.223 -0.076 0.000 2.399 78 L HA 0.307 4.646 4.340 -0.001 0.000 0.266 78 L C 1.544 178.404 176.870 -0.016 0.000 1.114 78 L CA -0.455 54.364 54.840 -0.035 0.000 0.804 78 L CB 0.960 43.007 42.059 -0.020 0.000 1.146 78 L HN 0.506 nan 8.230 nan 0.000 0.451 79 K N 1.537 121.939 120.400 0.003 0.000 2.243 79 K HA 0.005 4.325 4.320 -0.001 0.000 0.201 79 K C 1.862 178.457 176.600 -0.008 0.000 1.051 79 K CA 0.897 57.182 56.287 -0.003 0.000 0.970 79 K CB -0.049 32.453 32.500 0.004 0.000 0.755 79 K HN 0.924 nan 8.250 nan 0.000 0.465 80 G N 0.913 109.713 108.800 -0.001 0.000 2.432 80 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 80 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 80 G C 1.444 176.312 174.900 -0.054 0.000 1.135 80 G CA 0.792 45.870 45.100 -0.036 0.000 0.767 80 G HN 0.260 nan 8.290 nan 0.000 0.550 81 S N -0.135 115.570 115.700 0.008 0.000 2.607 81 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 81 S C 2.254 176.912 174.600 0.098 0.000 0.969 81 S CA 0.277 58.527 58.200 0.084 0.000 0.927 81 S CB -0.388 62.872 63.200 0.099 0.000 0.772 81 S HN 0.394 nan 8.310 nan 0.000 0.533 82 R N 1.068 121.595 120.500 0.046 0.000 2.112 82 R HA -0.138 4.202 4.340 -0.001 0.000 0.242 82 R C 2.104 178.482 176.300 0.129 0.000 1.137 82 R CA 2.127 58.276 56.100 0.081 0.000 0.944 82 R CB -1.283 29.038 30.300 0.035 0.000 0.857 82 R HN 0.494 nan 8.270 nan 0.000 0.435 83 G N -0.053 108.797 108.800 0.084 0.000 2.394 83 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.215 83 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.215 83 G C 1.357 176.358 174.900 0.169 0.000 1.165 83 G CA 0.449 45.600 45.100 0.085 0.000 0.784 83 G HN 0.402 nan 8.290 nan 0.000 0.535 84 F N 1.234 121.201 119.950 0.029 0.000 2.102 84 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 84 F C 2.125 177.980 175.800 0.092 0.000 1.105 84 F CA 0.855 58.893 58.000 0.064 0.000 1.239 84 F CB -0.804 38.236 39.000 0.066 0.000 0.991 84 F HN 0.144 nan 8.300 nan 0.000 0.474 85 F N 1.590 121.428 119.950 -0.187 0.000 2.095 85 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 85 F C 2.166 177.823 175.800 -0.238 0.000 1.104 85 F CA 2.493 60.298 58.000 -0.324 0.000 1.232 85 F CB -0.987 37.903 39.000 -0.183 0.000 0.987 85 F HN 0.087 nan 8.300 nan 0.000 0.475 86 N N 0.168 118.875 118.700 0.011 0.000 2.120 86 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 86 N C 1.940 177.358 175.510 -0.153 0.000 1.024 86 N CA 1.345 54.348 53.050 -0.078 0.000 0.852 86 N CB -0.254 38.257 38.487 0.039 0.000 1.003 86 N HN 0.303 nan 8.380 nan 0.000 0.424 87 L N 0.489 121.670 121.223 -0.069 0.000 2.017 87 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 87 L C 2.355 179.193 176.870 -0.054 0.000 1.073 87 L CA 0.687 55.502 54.840 -0.041 0.000 0.745 87 L CB -0.405 41.737 42.059 0.139 0.000 0.894 87 L HN 0.237 nan 8.230 nan 0.000 0.432 88 L N 0.794 121.924 121.223 -0.154 0.000 2.017 88 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 88 L C 2.367 179.030 176.870 -0.345 0.000 1.073 88 L CA 1.877 56.579 54.840 -0.231 0.000 0.745 88 L CB -0.458 41.273 42.059 -0.547 0.000 0.894 88 L HN 0.306 nan 8.230 nan 0.000 0.432 89 I N -3.498 116.695 120.570 -0.628 0.000 2.546 89 I HA -0.140 4.029 4.170 -0.001 0.000 0.255 89 I C 2.058 177.977 176.117 -0.330 0.000 1.163 89 I CA 1.675 62.503 61.300 -0.787 0.000 1.457 89 I CB -0.809 36.351 38.000 -1.401 0.000 1.092 89 I HN 0.279 nan 8.210 nan 0.000 0.434 90 D N 0.712 120.957 120.400 -0.259 0.000 2.097 90 D HA -0.231 4.409 4.640 -0.001 0.000 0.195 90 D C 2.099 178.300 176.300 -0.166 0.000 0.989 90 D CA 1.774 55.653 54.000 -0.201 0.000 0.827 90 D CB -0.264 40.378 40.800 -0.263 0.000 0.966 90 D HN 0.494 nan 8.370 nan 0.000 0.456 91 Y N 0.180 120.404 120.300 -0.126 0.000 2.145 91 Y HA -0.135 4.414 4.550 -0.001 0.000 0.286 91 Y C 2.323 178.158 175.900 -0.108 0.000 1.145 91 Y CA 0.626 58.665 58.100 -0.101 0.000 1.148 91 Y CB -0.096 38.321 38.460 -0.071 0.000 0.981 91 Y HN 0.034 nan 8.280 nan 0.000 0.507 92 L N -0.814 120.438 121.223 0.048 0.000 2.042 92 L HA -0.289 4.051 4.340 -0.001 0.000 0.210 92 L C 2.715 179.611 176.870 0.044 0.000 1.076 92 L CA 1.150 56.011 54.840 0.034 0.000 0.749 92 L CB -0.819 41.248 42.059 0.014 0.000 0.893 92 L HN 0.250 nan 8.230 nan 0.000 0.432 93 A N -0.535 122.325 122.820 0.066 0.000 1.902 93 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 93 A C 2.348 179.857 177.584 -0.125 0.000 1.181 93 A CA 2.264 54.304 52.037 0.005 0.000 0.623 93 A CB -0.858 18.157 19.000 0.025 0.000 0.818 93 A HN 0.398 nan 8.150 nan 0.000 0.443 94 T N 0.365 114.814 114.554 -0.175 0.000 2.777 94 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 94 T C 1.801 176.274 174.700 -0.378 0.000 1.040 94 T CA 1.454 63.325 62.100 -0.381 0.000 1.141 94 T CB -0.418 68.257 68.868 -0.322 0.000 0.868 94 T HN 0.417 nan 8.240 nan 0.000 0.444 95 I N 1.043 121.502 120.570 -0.185 0.000 2.127 95 I HA -0.262 3.908 4.170 -0.001 0.000 0.241 95 I C 2.882 178.840 176.117 -0.265 0.000 1.075 95 I CA 1.568 62.744 61.300 -0.205 0.000 1.334 95 I CB -0.413 37.442 38.000 -0.240 0.000 1.040 95 I HN 0.273 nan 8.210 nan 0.000 0.405 96 Q N 1.303 120.987 119.800 -0.194 0.000 2.084 96 Q HA -0.283 4.057 4.340 -0.001 0.000 0.202 96 Q C 2.264 178.259 176.000 -0.009 0.000 0.978 96 Q CA 1.859 57.643 55.803 -0.031 0.000 0.844 96 Q CB -0.060 28.755 28.738 0.128 0.000 0.898 96 Q HN 0.332 nan 8.270 nan 0.000 0.426 97 K N -0.502 119.845 120.400 -0.088 0.000 2.063 97 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 97 K C 1.329 177.990 176.600 0.102 0.000 1.048 97 K CA 1.642 57.894 56.287 -0.058 0.000 0.928 97 K CB -0.175 32.206 32.500 -0.198 0.000 0.713 97 K HN 0.441 nan 8.250 nan 0.000 0.442 98 Y N 0.216 120.504 120.300 -0.020 0.000 2.466 98 Y HA -0.011 4.539 4.550 -0.001 0.000 0.272 98 Y C 2.386 178.268 175.900 -0.031 0.000 1.169 98 Y CA -0.131 57.956 58.100 -0.020 0.000 1.285 98 Y CB 0.415 38.864 38.460 -0.018 0.000 1.078 98 Y HN 0.266 nan 8.280 nan 0.000 0.523 99 S N -0.290 115.458 115.700 0.080 0.000 2.399 99 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 99 S C 2.013 176.625 174.600 0.020 0.000 1.022 99 S CA 0.942 59.146 58.200 0.006 0.000 0.983 99 S CB -0.561 62.586 63.200 -0.090 0.000 0.803 99 S HN 0.614 nan 8.310 nan 0.000 0.480 100 G N 1.094 109.924 108.800 0.051 0.000 2.148 100 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 100 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 100 G C 0.053 174.979 174.900 0.044 0.000 0.981 100 G CA 0.203 45.331 45.100 0.045 0.000 0.670 100 G HN 0.654 nan 8.290 nan 0.000 0.528 101 R N 0.267 120.794 120.500 0.047 0.000 2.407 101 R HA 0.481 4.821 4.340 -0.001 0.000 0.303 101 R C -0.357 176.087 176.300 0.241 0.000 0.981 101 R CA -0.876 55.279 56.100 0.092 0.000 0.905 101 R CB 1.075 31.312 30.300 -0.105 0.000 1.099 101 R HN 0.100 nan 8.270 nan 0.000 0.459 102 E N 1.220 121.552 120.200 0.220 0.000 2.316 102 E HA 0.138 4.487 4.350 -0.001 0.000 0.275 102 E C -0.689 176.041 176.600 0.216 0.000 1.029 102 E CA 0.196 56.707 56.400 0.184 0.000 0.871 102 E CB 1.703 31.470 29.700 0.110 0.000 1.022 102 E HN 0.420 nan 8.360 nan 0.000 0.418 103 S N 0.878 116.650 115.700 0.119 0.000 2.562 103 S HA 0.158 4.627 4.470 -0.001 0.000 0.274 103 S C 0.372 174.951 174.600 -0.035 0.000 1.160 103 S CA -0.297 57.879 58.200 -0.041 0.000 0.933 103 S CB 0.758 63.793 63.200 -0.275 0.000 1.100 103 S HN 0.369 nan 8.310 nan 0.000 0.468 104 S N 2.715 118.387 115.700 -0.047 0.000 2.593 104 S HA 0.219 4.688 4.470 -0.001 0.000 0.217 104 S C 0.369 174.939 174.600 -0.050 0.000 0.966 104 S CA -0.091 58.090 58.200 -0.032 0.000 0.914 104 S CB -0.215 62.977 63.200 -0.013 0.000 0.776 104 S HN 0.526 nan 8.310 nan 0.000 0.523 105 V N 3.563 123.421 119.914 -0.094 0.000 2.439 105 V HA 0.411 4.530 4.120 -0.001 0.000 0.282 105 V C -2.227 173.752 176.094 -0.191 0.000 1.039 105 V CA -2.090 60.149 62.300 -0.101 0.000 0.913 105 V CB 0.885 32.646 31.823 -0.102 0.000 0.983 105 V HN 0.201 nan 8.190 nan 0.000 0.460 106 P HA 0.125 nan 4.420 nan 0.000 0.270 106 P C -1.860 175.168 177.300 -0.454 0.000 1.227 106 P CA -1.070 61.745 63.100 -0.475 0.000 0.788 106 P CB 0.048 31.242 31.700 -0.843 0.000 0.926 107 P HA -0.035 nan 4.420 nan 0.000 0.223 107 P C -0.163 177.058 177.300 -0.132 0.000 1.151 107 P CA 1.407 64.405 63.100 -0.170 0.000 0.787 107 P CB -0.133 31.544 31.700 -0.039 0.000 0.788 108 F N -3.342 116.370 119.950 -0.396 0.000 2.807 108 F HA 0.609 5.136 4.527 -0.001 0.000 0.316 108 F C -1.823 173.594 175.800 -0.638 0.000 1.162 108 F CA -1.900 55.861 58.000 -0.399 0.000 0.910 108 F CB 0.229 39.060 39.000 -0.282 0.000 1.314 108 F HN -0.398 nan 8.300 nan 0.000 0.454 109 F N 1.391 121.308 119.950 -0.054 0.000 2.477 109 F HA 0.412 4.939 4.527 -0.001 0.000 0.335 109 F C -0.062 175.777 175.800 0.065 0.000 1.130 109 F CA -0.727 57.219 58.000 -0.090 0.000 0.948 109 F CB 1.918 40.761 39.000 -0.263 0.000 1.154 109 F HN 0.658 nan 8.300 nan 0.000 0.439 110 E N 3.780 124.114 120.200 0.223 0.000 2.313 110 E HA 0.457 4.806 4.350 -0.001 0.000 0.272 110 E C -1.125 175.236 176.600 -0.397 0.000 1.038 110 E CA -0.536 55.931 56.400 0.111 0.000 0.863 110 E CB 1.486 31.357 29.700 0.284 0.000 1.060 110 E HN 0.608 nan 8.360 nan 0.000 0.402 111 H N 0.891 119.891 119.070 -0.116 0.000 3.008 111 H HA 0.315 4.870 4.556 -0.001 0.000 0.354 111 H C -1.372 173.538 175.328 -0.697 0.000 1.252 111 H CA -0.685 55.282 56.048 -0.135 0.000 1.117 111 H CB 1.415 31.338 29.762 0.268 0.000 1.857 111 H HN 0.552 nan 8.280 nan 0.000 0.547 112 Y N -0.194 120.196 120.300 0.151 0.000 2.421 112 Y HA 0.464 5.013 4.550 -0.001 0.000 0.339 112 Y C -0.426 175.470 175.900 -0.007 0.000 0.996 112 Y CA -0.759 57.324 58.100 -0.027 0.000 1.046 112 Y CB 2.306 40.732 38.460 -0.057 0.000 1.226 112 Y HN 0.209 nan 8.280 nan 0.000 0.445 113 V N 3.846 123.760 119.914 -0.001 0.000 2.686 113 V HA 0.515 4.635 4.120 -0.001 0.000 0.306 113 V C -0.758 175.261 176.094 -0.125 0.000 1.065 113 V CA -1.053 61.191 62.300 -0.092 0.000 0.894 113 V CB 2.060 33.687 31.823 -0.326 0.000 1.004 113 V HN 0.646 nan 8.190 nan 0.000 0.424 114 R N 4.799 125.251 120.500 -0.081 0.000 2.255 114 R HA 0.656 4.995 4.340 -0.001 0.000 0.326 114 R C -1.625 174.623 176.300 -0.087 0.000 0.986 114 R CA -0.385 55.676 56.100 -0.065 0.000 0.847 114 R CB 0.941 31.227 30.300 -0.023 0.000 1.111 114 R HN 0.728 nan 8.270 nan 0.000 0.452 115 L N 3.530 124.700 121.223 -0.087 0.000 2.346 115 L HA 0.582 4.922 4.340 -0.001 0.000 0.274 115 L C -0.107 176.775 176.870 0.019 0.000 1.007 115 L CA -0.814 53.990 54.840 -0.059 0.000 0.818 115 L CB 2.132 44.126 42.059 -0.108 0.000 1.284 115 L HN 0.439 nan 8.230 nan 0.000 0.424 116 K N 0.383 120.816 120.400 0.055 0.000 2.513 116 K HA 0.401 4.720 4.320 -0.001 0.000 0.251 116 K C -0.376 176.301 176.600 0.128 0.000 0.939 116 K CA -0.215 56.133 56.287 0.101 0.000 0.793 116 K CB 2.256 34.803 32.500 0.079 0.000 1.241 116 K HN 0.558 nan 8.250 nan 0.000 0.431 117 S N 2.769 118.569 115.700 0.167 0.000 2.818 117 S HA 0.242 4.711 4.470 -0.001 0.000 0.251 117 S C -0.599 173.964 174.600 -0.061 0.000 1.083 117 S CA -0.121 58.130 58.200 0.086 0.000 0.871 117 S CB 0.118 63.393 63.200 0.125 0.000 0.831 117 S HN 0.522 nan 8.310 nan 0.000 0.470 118 Y N 1.945 122.336 120.300 0.152 0.000 2.376 118 Y HA 0.719 5.268 4.550 -0.001 0.000 0.325 118 Y C 0.100 176.031 175.900 0.052 0.000 1.199 118 Y CA -0.454 57.725 58.100 0.133 0.000 1.206 118 Y CB 1.279 39.892 38.460 0.255 0.000 1.229 118 Y HN 0.212 nan 8.280 nan 0.000 0.480 119 Q N 2.938 122.819 119.800 0.135 0.000 2.347 119 Q HA 0.404 4.743 4.340 -0.001 0.000 0.271 119 Q C -0.342 175.619 176.000 -0.065 0.000 1.064 119 Q CA -0.513 55.295 55.803 0.010 0.000 0.800 119 Q CB 0.962 29.686 28.738 -0.024 0.000 1.304 119 Q HN 0.784 nan 8.270 nan 0.000 0.438 120 N N 1.915 120.447 118.700 -0.280 0.000 1.170 120 N HA -0.255 4.484 4.740 -0.001 0.000 0.121 120 N C -0.447 174.873 175.510 -0.317 0.000 0.786 120 N CA 1.808 54.564 53.050 -0.490 0.000 0.876 120 N CB -0.976 37.398 38.487 -0.188 0.000 1.094 120 N HN 0.900 nan 8.380 nan 0.000 0.586 121 D N 0.981 121.200 120.400 -0.302 0.000 2.463 121 D HA 0.167 4.806 4.640 -0.001 0.000 0.224 121 D C -0.564 175.647 176.300 -0.149 0.000 1.174 121 D CA -0.001 53.470 54.000 -0.881 0.000 0.829 121 D CB -0.564 39.459 40.800 -1.295 0.000 0.993 121 D HN 0.275 nan 8.370 nan 0.000 0.497 122 N N 0.155 118.939 118.700 0.141 0.000 2.284 122 N HA 0.139 4.879 4.740 -0.001 0.000 0.300 122 N C -0.967 174.554 175.510 0.018 0.000 1.047 122 N CA -0.517 52.625 53.050 0.153 0.000 0.821 122 N CB 2.147 40.647 38.487 0.022 0.000 1.337 122 N HN -0.053 nan 8.380 nan 0.000 0.482 123 S N -0.019 115.527 115.700 -0.257 0.000 2.562 123 S HA 0.039 4.508 4.470 -0.001 0.000 0.281 123 S C 1.568 176.010 174.600 -0.263 0.000 1.333 123 S CA -0.205 57.678 58.200 -0.528 0.000 1.052 123 S CB 0.317 63.165 63.200 -0.587 0.000 0.884 123 S HN 0.623 nan 8.310 nan 0.000 0.506 124 T N 1.894 116.329 114.554 -0.198 0.000 3.035 124 T HA 0.208 4.558 4.350 -0.001 0.000 0.268 124 T C 1.508 176.122 174.700 -0.143 0.000 1.109 124 T CA 0.988 63.016 62.100 -0.120 0.000 1.119 124 T CB -0.602 68.230 68.868 -0.058 0.000 0.900 124 T HN 1.613 nan 8.240 nan 0.000 0.503 125 G N 0.261 108.916 108.800 -0.241 0.000 2.194 125 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.236 125 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.236 125 G C -0.161 174.633 174.900 -0.178 0.000 0.987 125 G CA -0.066 44.846 45.100 -0.315 0.000 0.635 125 G HN 0.651 nan 8.290 nan 0.000 0.520 126 Q N -0.358 119.445 119.800 0.005 0.000 2.330 126 Q HA 0.669 5.009 4.340 -0.001 0.000 0.269 126 Q C -0.896 175.254 176.000 0.252 0.000 1.022 126 Q CA -0.764 55.124 55.803 0.142 0.000 0.796 126 Q CB 2.168 30.949 28.738 0.071 0.000 1.271 126 Q HN 0.345 nan 8.270 nan 0.000 0.450 127 L N 2.079 123.486 121.223 0.306 0.000 2.264 127 L HA 0.364 4.704 4.340 -0.001 0.000 0.289 127 L C -0.339 176.592 176.870 0.101 0.000 1.044 127 L CA 0.202 55.158 54.840 0.193 0.000 0.807 127 L CB 1.434 43.505 42.059 0.021 0.000 1.192 127 L HN 0.452 nan 8.230 nan 0.000 0.425 128 T N 4.455 119.057 114.554 0.080 0.000 2.851 128 T HA 0.436 4.785 4.350 -0.001 0.000 0.298 128 T C -0.383 174.337 174.700 0.034 0.000 0.977 128 T CA -0.184 61.947 62.100 0.052 0.000 1.126 128 T CB 0.611 69.506 68.868 0.045 0.000 0.916 128 T HN 0.359 nan 8.240 nan 0.000 0.529 129 V N 5.616 125.551 119.914 0.036 0.000 2.443 129 V HA 0.434 4.553 4.120 -0.001 0.000 0.293 129 V C -0.422 175.691 176.094 0.033 0.000 1.021 129 V CA -0.764 61.554 62.300 0.031 0.000 0.848 129 V CB 1.344 33.218 31.823 0.085 0.000 0.998 129 V HN 0.717 nan 8.190 nan 0.000 0.424 130 L N 5.239 126.469 121.223 0.011 0.000 2.342 130 L HA 0.798 5.138 4.340 -0.001 0.000 0.276 130 L C 0.003 176.894 176.870 0.035 0.000 0.997 130 L CA -0.022 54.833 54.840 0.024 0.000 0.838 130 L CB 1.871 43.939 42.059 0.015 0.000 1.224 130 L HN 0.826 nan 8.230 nan 0.000 0.416 131 S N 0.171 115.912 115.700 0.068 0.000 2.607 131 S HA 0.584 5.053 4.470 -0.001 0.000 0.273 131 S C -0.992 173.671 174.600 0.105 0.000 1.148 131 S CA -1.127 57.136 58.200 0.106 0.000 0.833 131 S CB 2.176 65.477 63.200 0.168 0.000 1.130 131 S HN 0.384 nan 8.310 nan 0.000 0.470 132 D N 1.264 121.739 120.400 0.125 0.000 2.369 132 D HA 0.231 4.870 4.640 -0.001 0.000 0.241 132 D C -0.247 176.096 176.300 0.071 0.000 1.271 132 D CA 0.244 54.297 54.000 0.087 0.000 0.942 132 D CB 0.195 41.050 40.800 0.091 0.000 1.129 132 D HN 0.654 nan 8.370 nan 0.000 0.476 133 D N 0.261 120.673 120.400 0.020 0.000 2.472 133 D HA -0.059 4.581 4.640 -0.001 0.000 0.248 133 D C 0.871 177.151 176.300 -0.032 0.000 1.174 133 D CA 0.209 54.206 54.000 -0.004 0.000 0.883 133 D CB 0.470 41.249 40.800 -0.035 0.000 1.149 133 D HN 0.270 nan 8.370 nan 0.000 0.488 134 L N 3.014 124.258 121.223 0.035 0.000 2.552 134 L HA -0.106 4.234 4.340 -0.001 0.000 0.227 134 L C 2.311 179.169 176.870 -0.021 0.000 1.146 134 L CA 0.496 55.400 54.840 0.107 0.000 0.858 134 L CB -0.444 41.725 42.059 0.182 0.000 0.969 134 L HN 0.408 nan 8.230 nan 0.000 0.451 135 S N 0.774 116.422 115.700 -0.085 0.000 2.469 135 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 135 S C 1.864 176.338 174.600 -0.211 0.000 0.998 135 S CA 1.006 59.139 58.200 -0.111 0.000 0.957 135 S CB -0.772 62.374 63.200 -0.089 0.000 0.764 135 S HN 0.653 nan 8.310 nan 0.000 0.514 136 I N -2.597 117.747 120.570 -0.377 0.000 2.850 136 I HA 0.067 4.237 4.170 -0.001 0.000 0.266 136 I C 1.392 177.105 176.117 -0.674 0.000 1.257 136 I CA 1.058 62.037 61.300 -0.535 0.000 1.465 136 I CB -0.708 36.899 38.000 -0.655 0.000 1.091 136 I HN 0.143 nan 8.210 nan 0.000 0.467 137 F N 1.462 121.269 119.950 -0.238 0.000 2.797 137 F HA 0.268 4.795 4.527 -0.001 0.000 0.302 137 F C 1.484 177.161 175.800 -0.205 0.000 1.130 137 F CA -0.537 57.303 58.000 -0.266 0.000 1.387 137 F CB -0.169 38.698 39.000 -0.222 0.000 1.107 137 F HN -0.050 nan 8.300 nan 0.000 0.577 138 R N 1.802 122.261 120.500 -0.069 0.000 2.537 138 R HA -0.102 4.238 4.340 -0.001 0.000 0.281 138 R C 0.089 176.338 176.300 -0.085 0.000 0.988 138 R CA 0.635 56.694 56.100 -0.069 0.000 1.077 138 R CB -0.076 30.176 30.300 -0.080 0.000 0.932 138 R HN 0.257 nan 8.270 nan 0.000 0.409 139 D N 1.525 121.881 120.400 -0.074 0.000 2.911 139 D HA -0.167 4.472 4.640 -0.001 0.000 0.227 139 D C -0.853 175.377 176.300 -0.116 0.000 1.164 139 D CA 1.306 55.252 54.000 -0.091 0.000 0.782 139 D CB -0.352 40.401 40.800 -0.079 0.000 1.094 139 D HN 0.445 nan 8.370 nan 0.000 0.425 140 K N 0.345 120.689 120.400 -0.093 0.000 2.208 140 K HA 0.333 4.653 4.320 -0.001 0.000 0.247 140 K C 0.188 176.775 176.600 -0.022 0.000 0.953 140 K CA -0.595 55.662 56.287 -0.050 0.000 0.837 140 K CB 1.010 33.474 32.500 -0.060 0.000 1.131 140 K HN 0.105 nan 8.250 nan 0.000 0.431 141 H N 1.142 120.333 119.070 0.201 0.000 2.878 141 H HA 0.160 4.716 4.556 -0.001 0.000 0.290 141 H C -0.279 175.154 175.328 0.174 0.000 1.065 141 H CA -0.109 56.068 56.048 0.215 0.000 1.477 141 H CB 0.212 30.149 29.762 0.291 0.000 1.484 141 H HN 0.045 nan 8.280 nan 0.000 0.504 142 V N 5.791 125.839 119.914 0.223 0.000 2.459 142 V HA 0.144 4.264 4.120 -0.001 0.000 0.295 142 V C -0.065 176.097 176.094 0.112 0.000 1.029 142 V CA -0.839 61.514 62.300 0.089 0.000 0.874 142 V CB 2.087 33.853 31.823 -0.095 0.000 0.985 142 V HN 0.402 nan 8.190 nan 0.000 0.438 143 L N 6.634 127.893 121.223 0.060 0.000 2.319 143 L HA 0.628 4.968 4.340 -0.001 0.000 0.281 143 L C -0.486 176.448 176.870 0.107 0.000 1.005 143 L CA 0.080 54.990 54.840 0.117 0.000 0.828 143 L CB 1.143 43.218 42.059 0.026 0.000 1.227 143 L HN 0.540 nan 8.230 nan 0.000 0.415 144 I N 5.571 126.239 120.570 0.163 0.000 2.395 144 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 144 I C -0.442 175.778 176.117 0.171 0.000 1.023 144 I CA -0.573 60.822 61.300 0.158 0.000 1.350 144 I CB 1.362 39.506 38.000 0.240 0.000 1.409 144 I HN 0.265 nan 8.210 nan 0.000 0.507 145 V N 5.707 125.694 119.914 0.122 0.000 2.384 145 V HA 0.413 4.533 4.120 -0.001 0.000 0.287 145 V C -0.218 175.979 176.094 0.171 0.000 1.020 145 V CA -0.461 61.927 62.300 0.145 0.000 0.850 145 V CB 1.502 33.384 31.823 0.098 0.000 0.987 145 V HN 0.681 nan 8.190 nan 0.000 0.436 146 E N 2.639 123.023 120.200 0.308 0.000 2.343 146 E HA 0.400 4.750 4.350 -0.001 0.000 0.270 146 E C 0.234 177.044 176.600 0.351 0.000 0.895 146 E CA -0.563 55.995 56.400 0.262 0.000 0.767 146 E CB 1.924 31.742 29.700 0.197 0.000 1.248 146 E HN 0.645 nan 8.360 nan 0.000 0.440 147 D N 3.078 123.611 120.400 0.220 0.000 2.162 147 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 147 D C 0.701 177.140 176.300 0.231 0.000 0.964 147 D CA 0.616 54.709 54.000 0.154 0.000 0.847 147 D CB 0.474 41.229 40.800 -0.075 0.000 0.988 147 D HN 0.352 nan 8.370 nan 0.000 0.480 148 I N -0.082 120.612 120.570 0.206 0.000 2.752 148 I HA 0.315 4.484 4.170 -0.001 0.000 0.295 148 I C -1.816 174.356 176.117 0.093 0.000 1.219 148 I CA -1.034 60.339 61.300 0.121 0.000 1.030 148 I CB 2.519 40.544 38.000 0.041 0.000 1.259 148 I HN -0.287 nan 8.210 nan 0.000 0.423 149 V N 6.958 126.911 119.914 0.064 0.000 2.398 149 V HA 0.378 4.498 4.120 -0.001 0.000 0.286 149 V C -0.232 175.892 176.094 0.051 0.000 1.026 149 V CA -0.132 62.212 62.300 0.074 0.000 0.868 149 V CB 1.301 33.163 31.823 0.065 0.000 0.982 149 V HN 0.825 nan 8.190 nan 0.000 0.443 150 D N 2.795 123.249 120.400 0.089 0.000 3.040 150 D HA -0.010 4.629 4.640 -0.001 0.000 0.221 150 D C 1.991 178.372 176.300 0.135 0.000 1.515 150 D CA 1.275 55.329 54.000 0.089 0.000 1.379 150 D CB 0.451 41.300 40.800 0.083 0.000 0.992 150 D HN 0.547 nan 8.370 nan 0.000 0.234 151 T N -2.219 112.460 114.554 0.207 0.000 2.995 151 T HA 0.240 4.590 4.350 -0.001 0.000 0.269 151 T C 1.641 176.450 174.700 0.181 0.000 1.091 151 T CA 1.624 63.840 62.100 0.192 0.000 1.128 151 T CB 0.053 69.053 68.868 0.219 0.000 0.891 151 T HN 0.501 nan 8.240 nan 0.000 0.492 152 G N 0.383 109.298 108.800 0.191 0.000 2.199 152 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.254 152 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.254 152 G C 0.451 175.473 174.900 0.204 0.000 0.982 152 G CA 0.375 45.572 45.100 0.162 0.000 0.632 152 G HN 0.530 nan 8.290 nan 0.000 0.529 153 F N 2.218 122.233 119.950 0.107 0.000 2.069 153 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 153 F C 2.607 178.478 175.800 0.118 0.000 1.113 153 F CA 2.966 61.023 58.000 0.095 0.000 1.214 153 F CB -0.701 38.337 39.000 0.064 0.000 0.978 153 F HN 0.138 nan 8.300 nan 0.000 0.474 154 T N 1.623 116.199 114.554 0.036 0.000 2.652 154 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 154 T C 2.104 176.798 174.700 -0.011 0.000 1.039 154 T CA 2.044 64.104 62.100 -0.067 0.000 1.153 154 T CB -0.588 68.353 68.868 0.122 0.000 0.863 154 T HN 0.263 nan 8.240 nan 0.000 0.428 155 L N 0.494 121.777 121.223 0.100 0.000 2.418 155 L HA 0.007 4.347 4.340 -0.001 0.000 0.218 155 L C 2.715 179.716 176.870 0.220 0.000 1.125 155 L CA 0.729 55.692 54.840 0.205 0.000 0.835 155 L CB -0.656 41.528 42.059 0.209 0.000 0.953 155 L HN 0.311 nan 8.230 nan 0.000 0.454 156 T N -0.846 113.777 114.554 0.115 0.000 2.770 156 T HA -0.117 4.233 4.350 -0.001 0.000 0.263 156 T C 1.770 176.493 174.700 0.038 0.000 1.039 156 T CA 0.982 63.153 62.100 0.118 0.000 1.142 156 T CB 0.008 68.931 68.868 0.093 0.000 0.868 156 T HN 0.229 nan 8.240 nan 0.000 0.435 157 E N 0.786 120.921 120.200 -0.109 0.000 2.051 157 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 157 E C 1.908 178.486 176.600 -0.036 0.000 0.991 157 E CA 0.909 57.222 56.400 -0.144 0.000 0.799 157 E CB -0.528 28.931 29.700 -0.402 0.000 0.748 157 E HN 0.468 nan 8.360 nan 0.000 0.449 158 F N 1.485 121.364 119.950 -0.119 0.000 2.186 158 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 158 F C 2.161 177.907 175.800 -0.090 0.000 1.090 158 F CA 1.494 59.445 58.000 -0.081 0.000 1.307 158 F CB -0.578 38.389 39.000 -0.055 0.000 1.019 158 F HN 0.011 nan 8.300 nan 0.000 0.489 159 G N 0.125 108.820 108.800 -0.175 0.000 2.469 159 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.219 159 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.219 159 G C 1.575 176.202 174.900 -0.454 0.000 1.150 159 G CA 0.936 45.770 45.100 -0.444 0.000 0.763 159 G HN 0.326 nan 8.290 nan 0.000 0.561 160 E N 0.572 120.629 120.200 -0.239 0.000 2.106 160 E HA -0.055 4.295 4.350 -0.001 0.000 0.192 160 E C 2.696 179.158 176.600 -0.230 0.000 0.984 160 E CA 0.502 56.789 56.400 -0.188 0.000 0.806 160 E CB -0.261 29.387 29.700 -0.088 0.000 0.750 160 E HN 0.443 nan 8.360 nan 0.000 0.458 161 R N 0.191 120.522 120.500 -0.282 0.000 2.081 161 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 161 R C 2.395 178.490 176.300 -0.342 0.000 1.131 161 R CA 0.788 56.731 56.100 -0.262 0.000 0.960 161 R CB -0.342 29.826 30.300 -0.220 0.000 0.856 161 R HN 0.066 nan 8.270 nan 0.000 0.436 162 L N 1.607 122.487 121.223 -0.571 0.000 2.056 162 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 162 L C 1.683 178.360 176.870 -0.321 0.000 1.078 162 L CA 1.777 56.324 54.840 -0.488 0.000 0.749 162 L CB -0.241 41.384 42.059 -0.724 0.000 0.901 162 L HN -0.025 nan 8.230 nan 0.000 0.433 163 K N -0.573 119.628 120.400 -0.332 0.000 2.160 163 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 163 K C 1.945 178.457 176.600 -0.147 0.000 1.047 163 K CA 1.248 57.401 56.287 -0.223 0.000 0.930 163 K CB -0.369 32.011 32.500 -0.199 0.000 0.720 163 K HN 0.452 nan 8.250 nan 0.000 0.450 164 A N 1.136 123.872 122.820 -0.140 0.000 2.121 164 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 164 A C 2.058 179.596 177.584 -0.076 0.000 1.154 164 A CA 1.411 53.392 52.037 -0.093 0.000 0.679 164 A CB -0.406 18.544 19.000 -0.083 0.000 0.795 164 A HN 0.230 nan 8.150 nan 0.000 0.458 165 V N -4.136 115.729 119.914 -0.081 0.000 3.647 165 V HA 0.530 4.650 4.120 -0.001 0.000 0.279 165 V C 1.070 177.131 176.094 -0.055 0.000 1.314 165 V CA 0.420 62.687 62.300 -0.056 0.000 1.125 165 V CB -0.940 30.865 31.823 -0.030 0.000 0.907 165 V HN 1.446 nan 8.190 nan 0.000 0.434 166 G N 1.170 109.931 108.800 -0.066 0.000 2.289 166 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.280 166 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.280 166 G C -1.668 173.199 174.900 -0.055 0.000 1.089 166 G CA -0.123 44.942 45.100 -0.058 0.000 0.939 166 G HN 0.636 nan 8.290 nan 0.000 0.499 167 P HA 0.180 nan 4.420 nan 0.000 0.270 167 P C 0.932 178.202 177.300 -0.050 0.000 1.223 167 P CA -0.239 62.833 63.100 -0.047 0.000 0.785 167 P CB 0.923 32.590 31.700 -0.056 0.000 0.923 168 K N 0.611 120.967 120.400 -0.073 0.000 2.062 168 K HA -0.004 4.315 4.320 -0.001 0.000 0.205 168 K C 0.442 177.046 176.600 0.007 0.000 1.051 168 K CA 1.050 57.279 56.287 -0.096 0.000 0.941 168 K CB 0.059 32.385 32.500 -0.290 0.000 0.719 168 K HN 0.667 nan 8.250 nan 0.000 0.440 169 S N -0.875 114.880 115.700 0.093 0.000 2.570 169 S HA 0.558 5.028 4.470 -0.001 0.000 0.270 169 S C -0.835 173.870 174.600 0.175 0.000 1.149 169 S CA -1.133 57.189 58.200 0.202 0.000 0.837 169 S CB 1.742 65.183 63.200 0.400 0.000 1.124 169 S HN 0.058 nan 8.310 nan 0.000 0.465 170 M N 1.781 121.481 119.600 0.168 0.000 2.267 170 M HA 0.537 5.016 4.480 -0.001 0.000 0.289 170 M C -0.576 175.906 176.300 0.303 0.000 1.043 170 M CA -0.332 55.071 55.300 0.172 0.000 0.928 170 M CB 2.595 35.192 32.600 -0.005 0.000 1.613 170 M HN 0.723 nan 8.290 nan 0.000 0.450 171 R N 2.173 122.868 120.500 0.326 0.000 2.867 171 R HA 0.821 5.161 4.340 -0.001 0.000 0.268 171 R C -1.364 175.130 176.300 0.323 0.000 1.014 171 R CA -0.942 55.345 56.100 0.312 0.000 0.946 171 R CB 2.674 33.199 30.300 0.375 0.000 1.208 171 R HN 0.619 nan 8.270 nan 0.000 0.477 172 I N 1.029 121.743 120.570 0.241 0.000 2.436 172 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 172 I C -0.493 175.816 176.117 0.320 0.000 1.010 172 I CA -0.678 60.765 61.300 0.238 0.000 1.098 172 I CB 2.124 40.191 38.000 0.111 0.000 1.266 172 I HN 0.580 nan 8.210 nan 0.000 0.434 173 A N 4.032 127.080 122.820 0.379 0.000 2.288 173 A HA 0.758 5.077 4.320 -0.001 0.000 0.320 173 A C -0.344 177.514 177.584 0.456 0.000 1.217 173 A CA -0.445 51.870 52.037 0.462 0.000 0.840 173 A CB 1.264 20.508 19.000 0.406 0.000 1.179 173 A HN 0.613 nan 8.150 nan 0.000 0.504 174 T N 2.361 117.134 114.554 0.365 0.000 2.921 174 T HA 0.382 4.731 4.350 -0.001 0.000 0.297 174 T C 0.705 175.395 174.700 -0.017 0.000 1.013 174 T CA -0.436 61.809 62.100 0.242 0.000 0.990 174 T CB 0.806 69.766 68.868 0.153 0.000 1.023 174 T HN 0.605 nan 8.240 nan 0.000 0.447 175 L N 6.093 127.084 121.223 -0.386 0.000 2.046 175 L HA 0.309 4.649 4.340 -0.001 0.000 0.208 175 L C 0.335 177.175 176.870 -0.051 0.000 1.077 175 L CA 1.875 56.376 54.840 -0.565 0.000 0.747 175 L CB 0.073 41.694 42.059 -0.730 0.000 0.896 175 L HN 0.542 nan 8.230 nan 0.000 0.432 176 V N 0.300 120.227 119.914 0.021 0.000 2.680 176 V HA 0.375 4.495 4.120 -0.001 0.000 0.309 176 V C -0.628 175.472 176.094 0.010 0.000 1.052 176 V CA -0.767 61.557 62.300 0.041 0.000 0.908 176 V CB 1.734 33.524 31.823 -0.055 0.000 1.001 176 V HN 0.385 nan 8.190 nan 0.000 0.431 177 E N 3.174 123.375 120.200 0.002 0.000 2.210 177 E HA 0.579 4.928 4.350 -0.001 0.000 0.266 177 E C -1.045 175.533 176.600 -0.037 0.000 0.883 177 E CA -0.980 55.415 56.400 -0.007 0.000 0.761 177 E CB 2.548 32.253 29.700 0.008 0.000 1.156 177 E HN 0.541 nan 8.360 nan 0.000 0.412 178 K N 3.136 123.511 120.400 -0.040 0.000 2.156 178 K HA 0.271 4.590 4.320 -0.001 0.000 0.271 178 K C -0.437 176.150 176.600 -0.022 0.000 0.995 178 K CA -0.735 55.519 56.287 -0.054 0.000 0.890 178 K CB 0.983 33.448 32.500 -0.059 0.000 1.073 178 K HN 0.510 nan 8.250 nan 0.000 0.454 179 R N 2.379 122.859 120.500 -0.033 0.000 2.248 179 R HA 0.106 4.445 4.340 -0.001 0.000 0.337 179 R C -0.447 175.861 176.300 0.012 0.000 1.085 179 R CA -0.048 56.050 56.100 -0.004 0.000 0.934 179 R CB 0.969 31.261 30.300 -0.014 0.000 1.034 179 R HN 0.512 nan 8.270 nan 0.000 0.465 180 T N 0.507 115.079 114.554 0.029 0.000 2.982 180 T HA 0.092 4.442 4.350 -0.001 0.000 0.321 180 T C -0.076 174.652 174.700 0.047 0.000 1.229 180 T CA -0.854 61.272 62.100 0.043 0.000 1.044 180 T CB 1.337 70.239 68.868 0.057 0.000 1.184 180 T HN 0.444 nan 8.240 nan 0.000 0.477 181 D N 2.383 122.811 120.400 0.047 0.000 2.378 181 D HA 0.034 4.673 4.640 -0.001 0.000 0.222 181 D C 1.764 178.095 176.300 0.052 0.000 0.980 181 D CA 0.513 54.540 54.000 0.045 0.000 0.907 181 D CB 0.231 41.054 40.800 0.039 0.000 0.899 181 D HN 0.495 nan 8.370 nan 0.000 0.527 182 R N 0.303 120.842 120.500 0.065 0.000 2.276 182 R HA 0.049 4.389 4.340 -0.001 0.000 0.203 182 R C 1.021 177.371 176.300 0.082 0.000 1.017 182 R CA 0.022 56.168 56.100 0.077 0.000 1.010 182 R CB 0.089 30.450 30.300 0.102 0.000 0.900 182 R HN -0.070 nan 8.270 nan 0.000 0.469 183 S N 2.082 117.827 115.700 0.074 0.000 2.564 183 S HA -0.006 4.464 4.470 -0.001 0.000 0.278 183 S C 0.892 175.533 174.600 0.068 0.000 1.333 183 S CA -0.706 57.539 58.200 0.075 0.000 1.048 183 S CB 0.592 63.827 63.200 0.058 0.000 0.900 183 S HN 0.377 nan 8.310 nan 0.000 0.505 184 N N 2.608 121.354 118.700 0.077 0.000 2.314 184 N HA 0.076 4.816 4.740 -0.001 0.000 0.200 184 N C 0.282 175.821 175.510 0.049 0.000 1.135 184 N CA 0.393 53.484 53.050 0.068 0.000 0.835 184 N CB -0.243 38.298 38.487 0.090 0.000 0.989 184 N HN 0.573 nan 8.380 nan 0.000 0.478 185 S N -1.544 114.179 115.700 0.039 0.000 2.765 185 S HA -0.199 4.270 4.470 -0.001 0.000 0.266 185 S C -0.001 174.600 174.600 0.002 0.000 1.302 185 S CA 0.458 58.670 58.200 0.021 0.000 1.274 185 S CB -2.072 61.137 63.200 0.016 0.000 1.559 185 S HN 0.629 nan 8.310 nan 0.000 0.658 186 L N 2.907 124.132 121.223 0.004 0.000 2.499 186 L HA 0.335 4.674 4.340 -0.001 0.000 0.273 186 L C 0.200 177.046 176.870 -0.041 0.000 1.195 186 L CA 0.717 55.533 54.840 -0.040 0.000 0.882 186 L CB 0.316 42.356 42.059 -0.031 0.000 1.133 186 L HN 0.356 nan 8.230 nan 0.000 0.483 187 K N 3.612 123.962 120.400 -0.082 0.000 2.512 187 K HA 0.734 5.054 4.320 -0.001 0.000 0.263 187 K C -0.460 176.085 176.600 -0.092 0.000 0.966 187 K CA -0.790 55.462 56.287 -0.059 0.000 0.851 187 K CB 1.353 33.830 32.500 -0.038 0.000 1.395 187 K HN 0.552 nan 8.250 nan 0.000 0.440 188 G N 0.190 108.962 108.800 -0.047 0.000 2.562 188 G HA2 0.131 4.091 3.960 -0.001 0.000 0.275 188 G HA3 0.131 4.091 3.960 -0.001 0.000 0.275 188 G C -0.309 174.539 174.900 -0.087 0.000 1.196 188 G CA -0.485 44.592 45.100 -0.037 0.000 0.908 188 G HN 0.770 nan 8.290 nan 0.000 0.524 189 D N -0.604 119.719 120.400 -0.130 0.000 2.262 189 D HA 0.020 4.660 4.640 -0.001 0.000 0.212 189 D C -0.079 175.917 176.300 -0.507 0.000 0.964 189 D CA 1.052 54.833 54.000 -0.367 0.000 0.875 189 D CB 0.385 40.876 40.800 -0.517 0.000 0.996 189 D HN 0.267 nan 8.370 nan 0.000 0.497 190 F N 1.517 121.511 119.950 0.073 0.000 2.359 190 F HA 0.336 4.863 4.527 -0.001 0.000 0.369 190 F C -0.291 175.557 175.800 0.080 0.000 1.084 190 F CA -0.806 57.242 58.000 0.080 0.000 1.096 190 F CB 1.679 40.752 39.000 0.122 0.000 1.335 190 F HN -0.406 nan 8.300 nan 0.000 0.457 191 V N 2.390 122.386 119.914 0.137 0.000 2.448 191 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 191 V C 0.826 176.890 176.094 -0.049 0.000 1.025 191 V CA -0.475 61.856 62.300 0.051 0.000 0.859 191 V CB 1.458 33.293 31.823 0.019 0.000 0.988 191 V HN 0.880 nan 8.190 nan 0.000 0.431 192 G N 3.794 112.507 108.800 -0.145 0.000 2.424 192 G HA2 0.015 3.975 3.960 -0.001 0.000 0.214 192 G HA3 0.015 3.975 3.960 -0.001 0.000 0.214 192 G C 0.075 174.567 174.900 -0.681 0.000 1.202 192 G CA 0.875 45.696 45.100 -0.465 0.000 0.793 192 G HN 0.465 nan 8.290 nan 0.000 0.534 193 F N -0.796 119.119 119.950 -0.059 0.000 2.578 193 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 193 F C -0.045 175.698 175.800 -0.095 0.000 1.094 193 F CA -0.993 56.963 58.000 -0.073 0.000 0.923 193 F CB 2.419 41.360 39.000 -0.098 0.000 1.230 193 F HN -0.035 nan 8.300 nan 0.000 0.450 194 S N 4.175 119.909 115.700 0.057 0.000 2.438 194 S HA 0.798 5.268 4.470 -0.001 0.000 0.293 194 S C -0.631 173.839 174.600 -0.216 0.000 1.141 194 S CA -0.462 57.694 58.200 -0.074 0.000 1.080 194 S CB -0.028 63.129 63.200 -0.071 0.000 0.978 194 S HN 0.572 nan 8.310 nan 0.000 0.479 195 I N 2.059 122.512 120.570 -0.196 0.000 3.002 195 I HA 0.685 4.854 4.170 -0.001 0.000 0.310 195 I C -0.016 175.981 176.117 -0.200 0.000 1.087 195 I CA -1.231 59.928 61.300 -0.235 0.000 1.017 195 I CB 1.760 39.637 38.000 -0.206 0.000 1.226 195 I HN 0.658 nan 8.210 nan 0.000 0.443 196 E N 1.647 121.733 120.200 -0.190 0.000 2.397 196 E HA 0.034 4.384 4.350 -0.001 0.000 0.254 196 E C -0.704 175.862 176.600 -0.057 0.000 1.231 196 E CA -0.517 55.818 56.400 -0.108 0.000 0.954 196 E CB 0.458 30.102 29.700 -0.093 0.000 1.024 196 E HN 0.636 nan 8.360 nan 0.000 0.481 197 D N 1.155 121.548 120.400 -0.013 0.000 2.498 197 D HA 0.129 4.768 4.640 -0.001 0.000 0.229 197 D C -0.981 175.346 176.300 0.046 0.000 1.188 197 D CA -0.170 53.841 54.000 0.019 0.000 1.028 197 D CB -0.213 40.609 40.800 0.037 0.000 1.087 197 D HN 0.424 nan 8.370 nan 0.000 0.510 198 V N 0.483 120.418 119.914 0.035 0.000 3.007 198 V HA 0.524 4.644 4.120 -0.001 0.000 0.311 198 V C -0.560 175.571 176.094 0.063 0.000 1.120 198 V CA -1.278 61.063 62.300 0.069 0.000 0.980 198 V CB 2.136 34.014 31.823 0.092 0.000 1.033 198 V HN 0.331 nan 8.190 nan 0.000 0.429 199 W N 6.068 127.326 121.300 -0.071 0.000 2.358 199 W HA 0.599 5.258 4.660 -0.001 0.000 0.307 199 W C -0.313 176.131 176.519 -0.124 0.000 1.203 199 W CA -0.625 56.665 57.345 -0.092 0.000 1.279 199 W CB 1.189 30.606 29.460 -0.072 0.000 1.264 199 W HN 0.874 nan 8.180 nan 0.000 0.474 200 I N 5.549 125.840 120.570 -0.465 0.000 2.577 200 I HA 0.681 4.850 4.170 -0.001 0.000 0.300 200 I C -0.301 175.650 176.117 -0.276 0.000 0.990 200 I CA -0.789 60.286 61.300 -0.375 0.000 1.283 200 I CB 1.385 39.052 38.000 -0.554 0.000 1.411 200 I HN 0.136 nan 8.210 nan 0.000 0.515 201 V N 1.119 120.982 119.914 -0.085 0.000 3.114 201 V HA 1.050 5.170 4.120 -0.001 0.000 0.308 201 V C -0.057 176.132 176.094 0.158 0.000 1.168 201 V CA -0.057 62.291 62.300 0.080 0.000 1.015 201 V CB 0.790 32.582 31.823 -0.052 0.000 1.050 201 V HN 1.720 nan 8.190 nan 0.000 0.433 202 G N -0.208 108.773 108.800 0.301 0.000 2.663 202 G HA2 0.193 4.153 3.960 -0.001 0.000 0.686 202 G HA3 0.193 4.153 3.960 -0.001 0.000 0.686 202 G C 0.052 175.095 174.900 0.238 0.000 1.246 202 G CA -0.032 45.282 45.100 0.357 0.000 0.795 202 G HN 2.417 nan 8.290 nan 0.000 0.627 203 C N -0.136 119.218 119.300 0.090 0.000 4.167 203 C HA -0.162 4.298 4.460 -0.001 0.000 0.302 203 C C 2.279 177.192 174.990 -0.129 0.000 1.384 203 C CA 0.983 59.988 59.018 -0.022 0.000 2.041 203 C CB -2.397 25.354 27.740 0.018 0.000 1.303 203 C HN 2.452 nan 8.230 nan 0.000 0.718 204 C N -4.207 115.044 119.300 -0.081 0.000 5.716 204 C HA -0.236 4.224 4.460 -0.001 0.000 0.276 204 C C 0.520 175.400 174.990 -0.184 0.000 1.974 204 C CA 1.108 60.035 59.018 -0.151 0.000 1.737 204 C CB -2.289 25.319 27.740 -0.220 0.000 2.710 204 C HN 0.815 nan 8.230 nan 0.000 0.494 205 Y N 3.472 123.796 120.300 0.040 0.000 2.537 205 Y HA 0.391 4.940 4.550 -0.000 0.000 0.339 205 Y C 0.808 176.779 175.900 0.120 0.000 1.066 205 Y CA 0.696 58.802 58.100 0.010 0.000 1.357 205 Y CB 0.341 38.750 38.460 -0.084 0.000 1.175 205 Y HN 0.458 nan 8.280 nan 0.000 0.525 206 D N 2.638 123.208 120.400 0.284 0.000 2.326 206 D HA 0.246 4.885 4.640 -0.001 0.000 0.248 206 D C -1.528 175.097 176.300 0.541 0.000 1.001 206 D CA -0.705 53.497 54.000 0.338 0.000 0.961 206 D CB 2.076 42.990 40.800 0.191 0.000 1.183 206 D HN 0.354 nan 8.370 nan 0.000 0.502 207 F N 1.141 121.301 119.950 0.350 0.000 2.434 207 F HA 0.259 4.786 4.527 0.000 0.000 0.355 207 F C -0.150 175.725 175.800 0.125 0.000 1.115 207 F CA -0.767 57.420 58.000 0.312 0.000 1.010 207 F CB 0.214 39.431 39.000 0.362 0.000 1.234 207 F HN 0.302 nan 8.300 nan 0.000 0.439 208 N N 5.161 123.733 118.700 -0.214 0.000 2.714 208 N HA -0.235 4.504 4.740 -0.001 0.000 0.252 208 N C 0.039 175.496 175.510 -0.088 0.000 1.014 208 N CA 1.454 54.391 53.050 -0.188 0.000 0.735 208 N CB -0.680 37.634 38.487 -0.289 0.000 0.924 208 N HN 0.818 nan 8.380 nan 0.000 0.540 209 E N -4.911 115.271 120.200 -0.029 0.000 4.028 209 E HA -0.266 4.083 4.350 -0.001 0.000 0.343 209 E C 0.287 176.820 176.600 -0.111 0.000 0.700 209 E CA 1.253 57.630 56.400 -0.038 0.000 1.288 209 E CB -1.289 28.385 29.700 -0.042 0.000 1.677 209 E HN 0.601 nan 8.360 nan 0.000 0.424 210 M N -0.395 119.069 119.600 -0.227 0.000 2.274 210 M HA 0.479 4.959 4.480 -0.001 0.000 0.344 210 M C 0.402 176.495 176.300 -0.345 0.000 1.161 210 M CA 0.033 54.977 55.300 -0.593 0.000 1.126 210 M CB 0.179 31.973 32.600 -1.343 0.000 1.522 210 M HN 0.193 nan 8.290 nan 0.000 0.461 211 F N 0.077 119.978 119.950 -0.082 0.000 2.411 211 F HA -0.326 4.201 4.527 -0.000 0.000 0.393 211 F C 1.335 177.198 175.800 0.105 0.000 0.576 211 F CA 0.697 58.710 58.000 0.021 0.000 1.609 211 F CB -1.289 37.729 39.000 0.031 0.000 2.186 211 F HN 0.701 nan 8.300 nan 0.000 0.274 212 R N 1.325 121.934 120.500 0.181 0.000 2.096 212 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 212 R C 1.785 178.165 176.300 0.133 0.000 1.127 212 R CA 1.856 58.036 56.100 0.133 0.000 0.968 212 R CB -0.458 29.878 30.300 0.059 0.000 0.861 212 R HN 0.642 nan 8.270 nan 0.000 0.440 213 D N -0.111 120.387 120.400 0.163 0.000 2.355 213 D HA -0.114 4.526 4.640 -0.001 0.000 0.218 213 D C 0.535 176.960 176.300 0.207 0.000 1.004 213 D CA -0.057 54.035 54.000 0.154 0.000 0.880 213 D CB -0.178 40.714 40.800 0.154 0.000 0.911 213 D HN -0.016 nan 8.370 nan 0.000 0.528 214 F N 2.704 122.715 119.950 0.102 0.000 2.563 214 F HA 0.046 4.573 4.527 -0.001 0.000 0.363 214 F C 0.975 176.740 175.800 -0.058 0.000 1.123 214 F CA -0.454 57.572 58.000 0.044 0.000 1.307 214 F CB 0.926 39.975 39.000 0.083 0.000 1.115 214 F HN -0.317 nan 8.300 nan 0.000 0.592 215 D N 2.108 121.997 120.400 -0.852 0.000 2.317 215 D HA -0.063 4.577 4.640 -0.001 0.000 0.211 215 D C 0.244 175.884 176.300 -1.100 0.000 0.966 215 D CA 1.099 54.562 54.000 -0.896 0.000 0.876 215 D CB -0.084 40.144 40.800 -0.954 0.000 0.927 215 D HN 0.415 nan 8.370 nan 0.000 0.519 216 H N -0.765 117.701 119.070 -1.007 0.000 2.621 216 H HA 0.384 4.940 4.556 -0.000 0.000 0.360 216 H C -0.292 174.869 175.328 -0.277 0.000 1.163 216 H CA -0.812 54.858 56.048 -0.631 0.000 1.194 216 H CB 1.728 31.033 29.762 -0.761 0.000 1.649 216 H HN -0.323 nan 8.280 nan 0.000 0.532 217 V N 1.839 121.728 119.914 -0.042 0.000 2.389 217 V HA 0.424 4.543 4.120 -0.001 0.000 0.264 217 V C 0.614 176.713 176.094 0.007 0.000 1.049 217 V CA -0.341 61.964 62.300 0.008 0.000 0.932 217 V CB 0.207 31.986 31.823 -0.075 0.000 1.011 217 V HN 0.862 nan 8.190 nan 0.000 0.475 218 A N 5.119 127.968 122.820 0.049 0.000 2.344 218 A HA 0.896 5.216 4.320 -0.001 0.000 0.307 218 A C -0.468 177.074 177.584 -0.069 0.000 1.151 218 A CA -0.654 51.389 52.037 0.010 0.000 0.842 218 A CB 1.547 20.562 19.000 0.025 0.000 1.350 218 A HN 0.508 nan 8.150 nan 0.000 0.459 219 V N 0.659 120.506 119.914 -0.112 0.000 2.644 219 V HA 0.236 4.355 4.120 -0.001 0.000 0.295 219 V C 0.024 176.019 176.094 -0.166 0.000 1.053 219 V CA -0.406 61.816 62.300 -0.131 0.000 0.987 219 V CB 1.336 33.032 31.823 -0.212 0.000 1.006 219 V HN 0.742 nan 8.190 nan 0.000 0.472 220 L N 5.358 126.515 121.223 -0.109 0.000 2.456 220 L HA 0.253 4.592 4.340 -0.001 0.000 0.277 220 L C 0.757 177.527 176.870 -0.167 0.000 1.124 220 L CA 0.756 55.498 54.840 -0.164 0.000 0.880 220 L CB 0.514 42.509 42.059 -0.106 0.000 1.192 220 L HN 0.889 nan 8.230 nan 0.000 0.463 221 S N 2.112 117.714 115.700 -0.165 0.000 2.632 221 S HA 0.245 4.714 4.470 -0.001 0.000 0.267 221 S C 0.781 175.334 174.600 -0.080 0.000 1.276 221 S CA -0.510 57.625 58.200 -0.108 0.000 0.998 221 S CB 0.906 64.063 63.200 -0.072 0.000 0.953 221 S HN 0.675 nan 8.310 nan 0.000 0.547 222 D N 1.355 121.722 120.400 -0.056 0.000 2.144 222 D HA -0.036 4.604 4.640 -0.001 0.000 0.199 222 D C 2.171 178.477 176.300 0.009 0.000 0.984 222 D CA 1.774 55.752 54.000 -0.037 0.000 0.834 222 D CB -0.827 39.955 40.800 -0.031 0.000 0.955 222 D HN 0.702 nan 8.370 nan 0.000 0.465 223 A N 0.927 123.781 122.820 0.057 0.000 1.902 223 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 223 A C 2.309 180.044 177.584 0.252 0.000 1.181 223 A CA 2.154 54.281 52.037 0.151 0.000 0.623 223 A CB -0.691 18.406 19.000 0.163 0.000 0.818 223 A HN 0.236 nan 8.150 nan 0.000 0.443 224 A N -0.299 122.686 122.820 0.274 0.000 1.877 224 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 224 A C 2.269 179.952 177.584 0.165 0.000 1.186 224 A CA 1.733 53.946 52.037 0.294 0.000 0.620 224 A CB -0.530 18.587 19.000 0.195 0.000 0.822 224 A HN 0.551 nan 8.150 nan 0.000 0.443 225 R N -0.108 120.360 120.500 -0.053 0.000 2.083 225 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 225 R C 2.307 178.649 176.300 0.069 0.000 1.137 225 R CA 2.018 58.041 56.100 -0.128 0.000 0.951 225 R CB -0.289 29.892 30.300 -0.198 0.000 0.851 225 R HN 0.541 nan 8.270 nan 0.000 0.434 226 K N 0.318 120.736 120.400 0.029 0.000 2.057 226 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 226 K C 2.062 178.642 176.600 -0.034 0.000 1.049 226 K CA 1.744 58.039 56.287 0.014 0.000 0.931 226 K CB -0.019 32.486 32.500 0.007 0.000 0.714 226 K HN -0.075 nan 8.250 nan 0.000 0.440 227 K N -0.040 120.285 120.400 -0.125 0.000 2.103 227 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 227 K C 1.180 177.450 176.600 -0.550 0.000 1.052 227 K CA 1.495 57.517 56.287 -0.442 0.000 0.945 227 K CB -0.001 32.020 32.500 -0.797 0.000 0.722 227 K HN 0.188 nan 8.250 nan 0.000 0.443 228 F N 1.189 121.193 119.950 0.089 0.000 2.682 228 F HA 0.200 4.726 4.527 -0.001 0.000 0.308 228 F C 0.192 176.099 175.800 0.178 0.000 1.093 228 F CA -0.746 57.325 58.000 0.118 0.000 1.244 228 F CB 0.178 39.278 39.000 0.167 0.000 1.052 228 F HN -0.021 nan 8.300 nan 0.000 0.573 229 E N 1.377 121.805 120.200 0.381 0.000 2.408 229 E HA 0.351 4.701 4.350 -0.001 0.000 0.259 229 E C -0.699 175.934 176.600 0.055 0.000 1.110 229 E CA -0.206 56.335 56.400 0.234 0.000 0.929 229 E CB 1.113 30.969 29.700 0.260 0.000 0.971 229 E HN 0.138 nan 8.360 nan 0.000 0.438 230 K N 0.000 120.389 120.400 -0.018 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 230 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 230 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543