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_A 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 0.000 175.319 175.328 -0.014 0.000 0.993 0 H CA 0.000 56.058 56.048 0.016 0.000 1.023 0 H CB 0.000 29.771 29.762 0.015 0.000 1.292 1 M N 0.899 120.446 119.600 -0.089 0.000 2.144 1 M HA -0.125 4.354 4.480 -0.003 0.000 0.260 1 M C 2.285 178.428 176.300 -0.261 0.000 1.067 1 M CA 2.043 57.242 55.300 -0.167 0.000 1.095 1 M CB -0.232 32.297 32.600 -0.117 0.000 1.365 1 M HN 0.376 nan 8.290 nan 0.000 0.406 2 A N -0.622 122.041 122.820 -0.262 0.000 2.067 2 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 2 A C 1.203 178.661 177.584 -0.211 0.000 1.156 2 A CA 0.328 52.140 52.037 -0.375 0.000 0.683 2 A CB -0.284 18.438 19.000 -0.464 0.000 0.808 2 A HN 0.381 nan 8.150 nan 0.000 0.455 3 S N -0.025 115.584 115.700 -0.152 0.000 2.573 3 S HA 0.392 4.860 4.470 -0.003 0.000 0.277 3 S C -0.016 174.536 174.600 -0.080 0.000 1.346 3 S CA 0.007 58.182 58.200 -0.043 0.000 1.034 3 S CB 0.688 63.790 63.200 -0.163 0.000 0.879 3 S HN 0.505 nan 8.310 nan 0.000 0.528 4 K N 1.952 122.370 120.400 0.030 0.000 2.575 4 K HA 0.335 4.654 4.320 -0.003 0.000 0.255 4 K C -3.217 173.419 176.600 0.061 0.000 0.953 4 K CA -1.652 54.648 56.287 0.022 0.000 0.840 4 K CB 1.212 33.737 32.500 0.041 0.000 1.303 4 K HN 0.235 nan 8.250 nan 0.000 0.438 5 P HA -0.006 nan 4.420 nan 0.000 0.265 5 P C 0.826 178.165 177.300 0.065 0.000 1.193 5 P CA -0.398 62.736 63.100 0.056 0.000 0.765 5 P CB 0.404 32.132 31.700 0.047 0.000 0.823 6 I N 2.371 122.975 120.570 0.056 0.000 2.361 6 I HA -0.216 3.952 4.170 -0.003 0.000 0.251 6 I C 2.336 178.501 176.117 0.080 0.000 1.133 6 I CA 1.996 63.330 61.300 0.056 0.000 1.413 6 I CB -1.853 36.154 38.000 0.011 0.000 1.073 6 I HN 0.460 nan 8.210 nan 0.000 0.424 7 E N 0.527 120.764 120.200 0.061 0.000 2.409 7 E HA -0.204 4.144 4.350 -0.003 0.000 0.198 7 E C 1.504 178.146 176.600 0.070 0.000 1.024 7 E CA 1.256 57.693 56.400 0.062 0.000 0.861 7 E CB -0.672 29.052 29.700 0.040 0.000 0.788 7 E HN 0.466 nan 8.360 nan 0.000 0.521 8 D N -1.315 119.127 120.400 0.071 0.000 2.340 8 D HA 0.056 4.695 4.640 -0.003 0.000 0.220 8 D C 0.162 176.498 176.300 0.061 0.000 1.039 8 D CA -0.224 53.805 54.000 0.047 0.000 0.866 8 D CB -0.560 40.256 40.800 0.026 0.000 0.913 8 D HN 0.561 nan 8.370 nan 0.000 0.523 9 Y N 1.467 121.766 120.300 -0.001 0.000 2.805 9 Y HA 0.201 4.749 4.550 -0.002 0.000 0.331 9 Y C 1.571 177.472 175.900 0.003 0.000 1.241 9 Y CA 0.941 59.042 58.100 0.001 0.000 1.546 9 Y CB 0.202 38.657 38.460 -0.008 0.000 1.248 9 Y HN 0.211 nan 8.280 nan 0.000 0.559 10 G N 4.760 113.135 108.800 -0.708 0.000 2.162 10 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.260 10 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.260 10 G C 0.921 175.667 174.900 -0.257 0.000 0.976 10 G CA 0.579 45.310 45.100 -0.616 0.000 0.655 10 G HN 0.682 nan 8.290 nan 0.000 0.533 11 K N -0.035 120.268 120.400 -0.163 0.000 2.367 11 K HA 0.386 4.705 4.320 -0.003 0.000 0.194 11 K C 1.815 178.364 176.600 -0.084 0.000 1.027 11 K CA 0.319 56.552 56.287 -0.090 0.000 1.075 11 K CB 0.387 32.857 32.500 -0.050 0.000 0.845 11 K HN 1.208 nan 8.250 nan 0.000 0.529 12 G N 2.990 111.724 108.800 -0.110 0.000 2.258 12 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.274 12 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.274 12 G C -0.374 174.468 174.900 -0.097 0.000 1.021 12 G CA 0.345 45.380 45.100 -0.109 0.000 0.798 12 G HN 0.257 nan 8.290 nan 0.000 0.507 13 K N -0.222 120.127 120.400 -0.085 0.000 2.368 13 K HA 0.442 4.760 4.320 -0.003 0.000 0.282 13 K C 1.443 177.993 176.600 -0.084 0.000 1.035 13 K CA 0.476 56.723 56.287 -0.066 0.000 0.973 13 K CB 0.804 33.276 32.500 -0.046 0.000 0.957 13 K HN 1.184 nan 8.250 nan 0.000 0.474 14 G N 2.420 111.178 108.800 -0.069 0.000 2.155 14 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.257 14 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.257 14 G C 0.108 174.950 174.900 -0.096 0.000 0.983 14 G CA 0.680 45.737 45.100 -0.073 0.000 0.676 14 G HN 0.737 nan 8.290 nan 0.000 0.528 15 R N -0.298 120.135 120.500 -0.111 0.000 2.615 15 R HA 0.622 4.960 4.340 -0.003 0.000 0.270 15 R C 0.279 176.533 176.300 -0.077 0.000 1.081 15 R CA -0.709 55.309 56.100 -0.138 0.000 1.154 15 R CB 0.758 30.965 30.300 -0.155 0.000 1.063 15 R HN 0.213 nan 8.270 nan 0.000 0.519 16 I N 2.384 122.918 120.570 -0.059 0.000 2.396 16 I HA 0.064 4.232 4.170 -0.003 0.000 0.289 16 I C 0.483 176.591 176.117 -0.015 0.000 1.056 16 I CA -0.374 60.916 61.300 -0.017 0.000 1.365 16 I CB 1.048 39.060 38.000 0.019 0.000 1.407 16 I HN 0.540 nan 8.210 nan 0.000 0.509 17 E N 8.175 128.370 120.200 -0.009 0.000 2.415 17 E HA 0.153 4.501 4.350 -0.003 0.000 0.262 17 E C -1.983 174.620 176.600 0.006 0.000 1.038 17 E CA -1.345 55.056 56.400 0.003 0.000 0.921 17 E CB 0.134 29.843 29.700 0.016 0.000 0.950 17 E HN 0.372 nan 8.360 nan 0.000 0.438 18 P HA 0.049 nan 4.420 nan 0.000 0.274 18 P C 0.034 177.341 177.300 0.012 0.000 1.256 18 P CA -0.427 62.660 63.100 -0.023 0.000 0.795 18 P CB 0.582 32.267 31.700 -0.025 0.000 1.038 19 M N 1.784 121.359 119.600 -0.041 0.000 2.269 19 M HA 0.027 4.505 4.480 -0.003 0.000 0.350 19 M C -0.994 175.400 176.300 0.157 0.000 1.429 19 M CA -0.058 55.273 55.300 0.052 0.000 1.063 19 M CB -0.340 32.274 32.600 0.024 0.000 1.841 19 M HN 0.339 nan 8.290 nan 0.000 0.455 20 Y N 6.766 127.090 120.300 0.040 0.000 2.404 20 Y HA 0.362 4.911 4.550 -0.001 0.000 0.344 20 Y C -0.621 175.295 175.900 0.027 0.000 0.970 20 Y CA -1.051 57.067 58.100 0.030 0.000 1.180 20 Y CB 0.584 39.047 38.460 0.005 0.000 1.138 20 Y HN 0.497 nan 8.280 nan 0.000 0.510 21 I N 9.442 129.980 120.570 -0.053 0.000 2.322 21 I HA 0.216 4.385 4.170 -0.003 0.000 0.292 21 I C -2.209 173.835 176.117 -0.122 0.000 1.060 21 I CA -2.485 58.775 61.300 -0.068 0.000 1.309 21 I CB 0.397 38.310 38.000 -0.145 0.000 1.415 21 I HN 0.511 nan 8.210 nan 0.000 0.492 22 P HA 0.056 nan 4.420 nan 0.000 0.270 22 P C -0.520 176.729 177.300 -0.084 0.000 1.223 22 P CA -0.286 62.866 63.100 0.086 0.000 0.785 22 P CB 0.470 32.215 31.700 0.074 0.000 0.923 23 D N 1.511 121.888 120.400 -0.039 0.000 2.548 23 D HA -0.096 4.543 4.640 -0.003 0.000 0.231 23 D C 0.907 177.134 176.300 -0.122 0.000 1.142 23 D CA 0.962 54.915 54.000 -0.078 0.000 0.866 23 D CB -0.499 40.295 40.800 -0.009 0.000 1.190 23 D HN 0.429 nan 8.370 nan 0.000 0.469 24 N N 0.078 118.685 118.700 -0.154 0.000 2.740 24 N HA -0.190 4.549 4.740 -0.003 0.000 0.248 24 N C -1.264 174.095 175.510 -0.252 0.000 1.062 24 N CA 0.757 53.760 53.050 -0.079 0.000 0.704 24 N CB -0.918 37.598 38.487 0.050 0.000 0.968 24 N HN 0.305 nan 8.380 nan 0.000 0.547 25 T N 1.161 115.331 114.554 -0.639 0.000 2.821 25 T HA 0.601 4.950 4.350 -0.003 0.000 0.307 25 T C -0.443 173.753 174.700 -0.840 0.000 1.034 25 T CA -0.207 61.570 62.100 -0.539 0.000 0.953 25 T CB 0.183 68.835 68.868 -0.360 0.000 0.968 25 T HN 0.188 nan 8.240 nan 0.000 0.462 26 F N 1.075 120.929 119.950 -0.160 0.000 2.626 26 F HA 0.567 5.092 4.527 -0.002 0.000 0.311 26 F C -0.547 175.130 175.800 -0.206 0.000 1.088 26 F CA -1.411 56.513 58.000 -0.126 0.000 0.949 26 F CB 1.601 40.569 39.000 -0.052 0.000 1.322 26 F HN 0.380 nan 8.300 nan 0.000 0.461 27 Y N 0.308 120.745 120.300 0.229 0.000 2.403 27 Y HA 0.319 4.868 4.550 -0.002 0.000 0.323 27 Y C 0.112 176.133 175.900 0.201 0.000 1.226 27 Y CA -0.673 57.555 58.100 0.213 0.000 1.235 27 Y CB 0.797 39.436 38.460 0.299 0.000 1.248 27 Y HN 0.431 nan 8.280 nan 0.000 0.489 28 N N 0.627 119.543 118.700 0.359 0.000 2.444 28 N HA 0.284 5.023 4.740 -0.003 0.000 0.271 28 N C 0.330 176.029 175.510 0.314 0.000 1.069 28 N CA -0.066 53.127 53.050 0.237 0.000 0.965 28 N CB 1.327 39.908 38.487 0.157 0.000 1.092 28 N HN 0.848 nan 8.380 nan 0.000 0.476 29 A N 2.447 125.391 122.820 0.206 0.000 1.986 29 A HA -0.214 4.104 4.320 -0.003 0.000 0.220 29 A C 1.390 179.134 177.584 0.267 0.000 1.171 29 A CA 1.441 53.614 52.037 0.227 0.000 0.640 29 A CB -0.158 18.899 19.000 0.095 0.000 0.811 29 A HN 0.651 nan 8.150 nan 0.000 0.451 30 D N 0.246 120.744 120.400 0.162 0.000 2.350 30 D HA -0.071 4.568 4.640 -0.003 0.000 0.216 30 D C 0.628 176.980 176.300 0.086 0.000 0.968 30 D CA 0.832 54.896 54.000 0.107 0.000 0.894 30 D CB -0.239 40.596 40.800 0.058 0.000 0.909 30 D HN 0.411 nan 8.370 nan 0.000 0.520 31 D N -0.832 119.619 120.400 0.085 0.000 2.349 31 D HA 0.025 4.663 4.640 -0.003 0.000 0.224 31 D C 0.152 176.221 176.300 -0.386 0.000 1.029 31 D CA 0.214 54.125 54.000 -0.147 0.000 0.879 31 D CB 0.228 40.887 40.800 -0.236 0.000 0.906 31 D HN 0.191 nan 8.370 nan 0.000 0.528 32 F N -0.133 119.800 119.950 -0.029 0.000 2.575 32 F HA 0.344 4.869 4.527 -0.003 0.000 0.330 32 F C 0.078 175.907 175.800 0.049 0.000 1.056 32 F CA -1.433 56.542 58.000 -0.042 0.000 0.964 32 F CB 1.258 40.155 39.000 -0.172 0.000 1.258 32 F HN -0.339 nan 8.300 nan 0.000 0.484 33 L N 2.625 124.014 121.223 0.277 0.000 2.315 33 L HA 0.492 4.830 4.340 -0.003 0.000 0.283 33 L C -0.852 176.207 176.870 0.314 0.000 1.089 33 L CA -0.085 54.891 54.840 0.227 0.000 0.833 33 L CB 0.322 42.484 42.059 0.173 0.000 1.170 33 L HN 0.323 nan 8.230 nan 0.000 0.442 34 V N 7.924 127.997 119.914 0.265 0.000 2.384 34 V HA 0.487 4.605 4.120 -0.003 0.000 0.287 34 V C -1.893 174.292 176.094 0.152 0.000 1.020 34 V CA -1.362 61.107 62.300 0.281 0.000 0.850 34 V CB 1.326 33.250 31.823 0.168 0.000 0.987 34 V HN 0.733 nan 8.190 nan 0.000 0.436 35 P HA 0.263 nan 4.420 nan 0.000 0.272 35 P C -2.374 174.938 177.300 0.020 0.000 1.230 35 P CA -1.638 61.518 63.100 0.093 0.000 0.788 35 P CB 0.621 32.409 31.700 0.147 0.000 0.949 36 P HA -0.190 nan 4.420 nan 0.000 0.216 36 P C 1.485 178.864 177.300 0.132 0.000 1.150 36 P CA 1.646 64.809 63.100 0.105 0.000 0.837 36 P CB -0.526 31.252 31.700 0.130 0.000 0.786 37 H N -2.404 116.742 119.070 0.127 0.000 2.524 37 H HA 0.090 4.644 4.556 -0.003 0.000 0.282 37 H C 1.116 176.613 175.328 0.282 0.000 1.016 37 H CA 0.865 57.022 56.048 0.182 0.000 1.270 37 H CB -1.166 28.673 29.762 0.127 0.000 1.394 37 H HN 0.157 nan 8.280 nan 0.000 0.568 38 C N 0.382 119.576 119.300 -0.176 0.000 2.791 38 C HA 0.145 4.604 4.460 -0.003 0.000 0.288 38 C C 2.734 177.697 174.990 -0.046 0.000 1.271 38 C CA -0.008 58.978 59.018 -0.053 0.000 1.726 38 C CB -0.117 27.351 27.740 -0.453 0.000 2.145 38 C HN 0.489 nan 8.230 nan 0.000 0.572 39 K N 1.814 122.160 120.400 -0.090 0.000 2.074 39 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 39 K C -1.007 175.473 176.600 -0.201 0.000 1.048 39 K CA 1.834 58.053 56.287 -0.113 0.000 0.926 39 K CB -0.689 31.776 32.500 -0.058 0.000 0.713 39 K HN 0.347 nan 8.250 nan 0.000 0.444 40 P HA -0.083 nan 4.420 nan 0.000 0.230 40 P C -0.046 176.891 177.300 -0.605 0.000 1.158 40 P CA 1.071 63.812 63.100 -0.600 0.000 0.769 40 P CB 0.131 31.256 31.700 -0.959 0.000 0.807 41 Y N -2.210 118.097 120.300 0.012 0.000 2.430 41 Y HA 0.232 4.780 4.550 -0.003 0.000 0.254 41 Y C 0.887 176.687 175.900 -0.166 0.000 1.088 41 Y CA -0.552 57.552 58.100 0.006 0.000 1.267 41 Y CB 0.687 39.292 38.460 0.241 0.000 1.204 41 Y HN -0.230 nan 8.280 nan 0.000 0.515 42 I N 1.501 121.997 120.570 -0.123 0.000 2.355 42 I HA 0.179 4.347 4.170 -0.003 0.000 0.288 42 I C -0.363 175.673 176.117 -0.135 0.000 0.999 42 I CA -0.211 60.956 61.300 -0.221 0.000 1.163 42 I CB 1.425 39.174 38.000 -0.419 0.000 1.316 42 I HN 0.233 nan 8.210 nan 0.000 0.454 43 D N 4.309 124.633 120.400 -0.127 0.000 2.531 43 D HA 0.133 4.772 4.640 -0.003 0.000 0.263 43 D C 0.285 176.532 176.300 -0.089 0.000 1.057 43 D CA 0.659 54.602 54.000 -0.096 0.000 0.909 43 D CB 1.109 41.842 40.800 -0.113 0.000 1.236 43 D HN 0.422 nan 8.370 nan 0.000 0.494 44 K N 1.226 121.534 120.400 -0.153 0.000 2.376 44 K HA 0.421 4.739 4.320 -0.003 0.000 0.257 44 K C -0.726 175.842 176.600 -0.054 0.000 0.939 44 K CA -0.659 55.521 56.287 -0.178 0.000 0.809 44 K CB 2.784 34.928 32.500 -0.594 0.000 1.121 44 K HN -0.163 nan 8.250 nan 0.000 0.425 45 I N 4.714 125.339 120.570 0.091 0.000 2.312 45 I HA 0.067 4.236 4.170 -0.003 0.000 0.290 45 I C 1.036 177.316 176.117 0.272 0.000 1.008 45 I CA -0.391 60.959 61.300 0.083 0.000 1.226 45 I CB 1.087 38.981 38.000 -0.177 0.000 1.371 45 I HN 0.629 nan 8.210 nan 0.000 0.468 46 L N 8.169 129.521 121.223 0.215 0.000 2.049 46 L HA 0.181 4.519 4.340 -0.003 0.000 0.203 46 L C 0.447 177.307 176.870 -0.016 0.000 1.074 46 L CA 1.870 56.786 54.840 0.126 0.000 0.749 46 L CB 0.219 42.310 42.059 0.053 0.000 0.907 46 L HN 0.462 nan 8.230 nan 0.000 0.439 47 L N 0.830 121.988 121.223 -0.108 0.000 2.415 47 L HA 0.427 4.765 4.340 -0.003 0.000 0.268 47 L C -2.353 174.425 176.870 -0.153 0.000 0.984 47 L CA -1.971 52.740 54.840 -0.215 0.000 0.853 47 L CB 1.265 43.038 42.059 -0.478 0.000 1.215 47 L HN -0.093 nan 8.230 nan 0.000 0.419 48 P HA -0.012 nan 4.420 nan 0.000 0.265 48 P C 1.015 178.333 177.300 0.031 0.000 1.187 48 P CA 0.183 63.213 63.100 -0.117 0.000 0.766 48 P CB 0.979 32.610 31.700 -0.116 0.000 0.820 49 G N 2.974 111.855 108.800 0.134 0.000 2.469 49 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 49 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 49 G C 1.687 176.618 174.900 0.053 0.000 1.136 49 G CA 1.000 46.090 45.100 -0.018 0.000 0.759 49 G HN 0.632 nan 8.290 nan 0.000 0.562 50 G N 0.444 109.305 108.800 0.103 0.000 2.421 50 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.217 50 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.217 50 G C 1.700 176.667 174.900 0.111 0.000 1.143 50 G CA 0.886 46.046 45.100 0.099 0.000 0.784 50 G HN 0.415 nan 8.290 nan 0.000 0.541 51 L N 0.994 122.279 121.223 0.102 0.000 2.046 51 L HA 0.003 4.341 4.340 -0.003 0.000 0.208 51 L C 2.860 179.888 176.870 0.263 0.000 1.077 51 L CA 1.385 56.317 54.840 0.152 0.000 0.747 51 L CB -0.589 41.538 42.059 0.113 0.000 0.896 51 L HN 0.067 nan 8.230 nan 0.000 0.432 52 V N 0.148 120.186 119.914 0.207 0.000 2.252 52 V HA -0.384 3.735 4.120 -0.003 0.000 0.249 52 V C 2.693 178.941 176.094 0.257 0.000 1.056 52 V CA 2.396 64.869 62.300 0.289 0.000 1.022 52 V CB -0.760 31.154 31.823 0.152 0.000 0.641 52 V HN 0.560 nan 8.190 nan 0.000 0.445 53 K N -0.297 120.224 120.400 0.201 0.000 2.057 53 K HA -0.225 4.093 4.320 -0.003 0.000 0.207 53 K C 1.854 178.601 176.600 0.245 0.000 1.049 53 K CA 1.906 58.338 56.287 0.241 0.000 0.931 53 K CB -0.254 32.358 32.500 0.186 0.000 0.714 53 K HN 0.471 nan 8.250 nan 0.000 0.440 54 D N 0.109 120.615 120.400 0.177 0.000 2.123 54 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 54 D C 2.013 178.341 176.300 0.046 0.000 0.992 54 D CA 1.089 55.157 54.000 0.113 0.000 0.833 54 D CB -0.100 40.764 40.800 0.106 0.000 0.954 54 D HN 0.127 nan 8.370 nan 0.000 0.455 55 R N 0.641 121.187 120.500 0.076 0.000 2.090 55 R HA -0.023 4.316 4.340 -0.003 0.000 0.228 55 R C 2.017 178.277 176.300 -0.067 0.000 1.110 55 R CA 0.664 56.732 56.100 -0.052 0.000 0.973 55 R CB -0.594 29.582 30.300 -0.207 0.000 0.869 55 R HN 0.009 nan 8.270 nan 0.000 0.440 56 V N 1.140 121.078 119.914 0.040 0.000 2.490 56 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 56 V C 2.247 178.199 176.094 -0.237 0.000 1.061 56 V CA 2.077 64.430 62.300 0.088 0.000 1.064 56 V CB -0.563 31.467 31.823 0.345 0.000 0.670 56 V HN 0.498 nan 8.190 nan 0.000 0.461 57 E N 0.584 120.445 120.200 -0.566 0.000 2.070 57 E HA -0.341 4.008 4.350 -0.003 0.000 0.197 57 E C 2.226 178.572 176.600 -0.423 0.000 1.004 57 E CA 1.888 57.666 56.400 -1.037 0.000 0.805 57 E CB -0.053 29.242 29.700 -0.675 0.000 0.744 57 E HN 0.450 nan 8.360 nan 0.000 0.451 58 K N 0.730 121.006 120.400 -0.205 0.000 2.057 58 K HA -0.093 4.225 4.320 -0.003 0.000 0.206 58 K C 2.135 178.729 176.600 -0.009 0.000 1.050 58 K CA 1.221 57.464 56.287 -0.072 0.000 0.935 58 K CB -0.466 31.999 32.500 -0.059 0.000 0.715 58 K HN 0.201 nan 8.250 nan 0.000 0.439 59 L N 0.086 121.292 121.223 -0.027 0.000 2.042 59 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 59 L C 2.480 179.324 176.870 -0.043 0.000 1.076 59 L CA 1.468 56.325 54.840 0.028 0.000 0.749 59 L CB -0.775 41.347 42.059 0.105 0.000 0.893 59 L HN 0.278 nan 8.230 nan 0.000 0.432 60 A N -0.860 121.911 122.820 -0.081 0.000 1.902 60 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 60 A C 2.180 179.752 177.584 -0.020 0.000 1.181 60 A CA 1.519 53.502 52.037 -0.090 0.000 0.623 60 A CB -0.886 18.054 19.000 -0.099 0.000 0.818 60 A HN 0.429 nan 8.150 nan 0.000 0.443 61 Y N 1.044 121.301 120.300 -0.072 0.000 2.181 61 Y HA -0.209 4.339 4.550 -0.003 0.000 0.288 61 Y C 1.940 177.895 175.900 0.093 0.000 1.146 61 Y CA 1.951 60.080 58.100 0.049 0.000 1.164 61 Y CB -0.071 38.398 38.460 0.015 0.000 0.982 61 Y HN 0.370 nan 8.280 nan 0.000 0.515 62 D N 0.035 120.511 120.400 0.127 0.000 2.123 62 D HA -0.207 4.432 4.640 -0.003 0.000 0.196 62 D C 2.249 178.526 176.300 -0.038 0.000 0.992 62 D CA 1.800 55.865 54.000 0.109 0.000 0.833 62 D CB -0.360 40.574 40.800 0.222 0.000 0.954 62 D HN 0.418 nan 8.370 nan 0.000 0.455 63 I N 0.304 120.711 120.570 -0.273 0.000 2.202 63 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 63 I C 2.412 178.496 176.117 -0.055 0.000 1.091 63 I CA 0.942 62.008 61.300 -0.390 0.000 1.368 63 I CB -0.286 37.402 38.000 -0.519 0.000 1.058 63 I HN 0.053 nan 8.210 nan 0.000 0.410 64 H N 1.736 120.713 119.070 -0.155 0.000 2.321 64 H HA -0.206 4.349 4.556 -0.003 0.000 0.295 64 H C 2.290 177.560 175.328 -0.096 0.000 1.102 64 H CA 1.972 57.942 56.048 -0.129 0.000 1.266 64 H CB -0.143 29.443 29.762 -0.293 0.000 1.363 64 H HN 0.129 nan 8.280 nan 0.000 0.492 65 R N -0.830 119.422 120.500 -0.414 0.000 2.115 65 R HA -0.046 4.293 4.340 -0.003 0.000 0.230 65 R C 2.275 178.439 176.300 -0.226 0.000 1.111 65 R CA 1.606 57.456 56.100 -0.416 0.000 0.976 65 R CB -0.046 30.110 30.300 -0.239 0.000 0.870 65 R HN 0.380 nan 8.270 nan 0.000 0.445 66 T N -0.693 113.750 114.554 -0.185 0.000 2.896 66 T HA -0.073 4.275 4.350 -0.003 0.000 0.263 66 T C 0.741 175.189 174.700 -0.420 0.000 1.050 66 T CA 1.129 63.044 62.100 -0.309 0.000 1.140 66 T CB -0.020 68.638 68.868 -0.350 0.000 0.877 66 T HN 0.298 nan 8.240 nan 0.000 0.457 67 Y N -0.531 119.723 120.300 -0.077 0.000 2.612 67 Y HA 0.417 4.965 4.550 -0.002 0.000 0.250 67 Y C 0.263 176.120 175.900 -0.073 0.000 1.175 67 Y CA -1.535 56.512 58.100 -0.089 0.000 1.205 67 Y CB 0.136 38.544 38.460 -0.087 0.000 1.201 67 Y HN 0.086 nan 8.280 nan 0.000 0.532 68 F N 1.551 121.458 119.950 -0.071 0.000 2.612 68 F HA 0.298 4.823 4.527 -0.003 0.000 0.389 68 F C 1.392 177.185 175.800 -0.012 0.000 1.055 68 F CA 1.418 59.376 58.000 -0.071 0.000 1.232 68 F CB 0.443 39.337 39.000 -0.178 0.000 1.044 68 F HN 0.367 nan 8.300 nan 0.000 0.560 69 G N 3.333 111.802 108.800 -0.551 0.000 2.184 69 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.264 69 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.264 69 G C 0.078 174.948 174.900 -0.050 0.000 0.975 69 G CA 0.203 45.161 45.100 -0.236 0.000 0.642 69 G HN 0.597 nan 8.290 nan 0.000 0.536 70 E N 0.622 120.817 120.200 -0.007 0.000 2.277 70 E HA 0.343 4.692 4.350 -0.003 0.000 0.274 70 E C 0.227 176.890 176.600 0.105 0.000 1.022 70 E CA -0.649 55.808 56.400 0.094 0.000 0.853 70 E CB 1.219 30.997 29.700 0.130 0.000 1.086 70 E HN 0.519 nan 8.360 nan 0.000 0.397 71 E N 2.230 122.554 120.200 0.206 0.000 2.265 71 E HA 0.117 4.465 4.350 -0.003 0.000 0.272 71 E C -1.087 175.664 176.600 0.252 0.000 1.067 71 E CA -0.327 56.224 56.400 0.251 0.000 0.900 71 E CB 0.293 30.166 29.700 0.287 0.000 1.017 71 E HN 0.109 nan 8.360 nan 0.000 0.431 72 L N 6.731 128.014 121.223 0.100 0.000 2.343 72 L HA 0.283 4.621 4.340 -0.003 0.000 0.278 72 L C -1.450 175.415 176.870 -0.008 0.000 0.996 72 L CA -0.592 54.240 54.840 -0.013 0.000 0.831 72 L CB 1.435 43.359 42.059 -0.224 0.000 1.232 72 L HN 0.563 nan 8.230 nan 0.000 0.413 73 H N 6.907 126.120 119.070 0.239 0.000 2.597 73 H HA 0.439 4.993 4.556 -0.003 0.000 0.303 73 H C -0.661 174.811 175.328 0.240 0.000 1.057 73 H CA -0.249 56.031 56.048 0.387 0.000 1.261 73 H CB 1.277 31.293 29.762 0.423 0.000 1.397 73 H HN 0.536 nan 8.280 nan 0.000 0.461 74 I N 5.452 126.224 120.570 0.337 0.000 2.354 74 I HA 0.257 4.425 4.170 -0.003 0.000 0.292 74 I C 0.197 176.454 176.117 0.233 0.000 0.989 74 I CA -0.523 60.891 61.300 0.190 0.000 1.188 74 I CB 1.563 39.595 38.000 0.054 0.000 1.342 74 I HN 0.332 nan 8.210 nan 0.000 0.457 75 I N 5.933 126.553 120.570 0.085 0.000 2.355 75 I HA 0.223 4.392 4.170 -0.003 0.000 0.288 75 I C -0.069 175.904 176.117 -0.239 0.000 0.999 75 I CA -0.506 60.752 61.300 -0.069 0.000 1.163 75 I CB 1.660 39.605 38.000 -0.092 0.000 1.316 75 I HN 0.598 nan 8.210 nan 0.000 0.454 76 C N 8.293 127.192 119.300 -0.667 0.000 2.482 76 C HA 0.382 4.841 4.460 -0.003 0.000 0.378 76 C C 0.400 175.171 174.990 -0.366 0.000 1.284 76 C CA -0.583 57.950 59.018 -0.810 0.000 1.826 76 C CB -0.717 26.064 27.740 -1.597 0.000 2.473 76 C HN 0.521 nan 8.230 nan 0.000 0.562 77 I N 8.506 128.948 120.570 -0.213 0.000 2.308 77 I HA 0.238 4.406 4.170 -0.003 0.000 0.293 77 I C 0.436 176.497 176.117 -0.093 0.000 1.078 77 I CA 0.143 61.349 61.300 -0.158 0.000 1.292 77 I CB 0.009 37.942 38.000 -0.112 0.000 1.423 77 I HN 0.612 nan 8.210 nan 0.000 0.493 78 L N 6.555 127.730 121.223 -0.080 0.000 2.399 78 L HA 0.305 4.643 4.340 -0.003 0.000 0.266 78 L C 1.581 178.439 176.870 -0.020 0.000 1.114 78 L CA -0.464 54.353 54.840 -0.039 0.000 0.804 78 L CB 0.947 42.991 42.059 -0.025 0.000 1.146 78 L HN 0.497 nan 8.230 nan 0.000 0.451 79 K N 1.477 121.876 120.400 -0.001 0.000 2.243 79 K HA -0.007 4.311 4.320 -0.003 0.000 0.201 79 K C 1.854 178.447 176.600 -0.012 0.000 1.051 79 K CA 0.955 57.238 56.287 -0.007 0.000 0.970 79 K CB -0.081 32.419 32.500 0.001 0.000 0.755 79 K HN 0.926 nan 8.250 nan 0.000 0.465 80 G N 1.689 110.486 108.800 -0.005 0.000 2.432 80 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.219 80 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.219 80 G C 1.490 176.355 174.900 -0.057 0.000 1.135 80 G CA 1.160 46.235 45.100 -0.041 0.000 0.767 80 G HN 0.401 nan 8.290 nan 0.000 0.550 81 S N 0.274 115.977 115.700 0.005 0.000 2.607 81 S HA 0.095 4.564 4.470 -0.003 0.000 0.224 81 S C 2.047 176.702 174.600 0.093 0.000 0.969 81 S CA 0.521 58.770 58.200 0.082 0.000 0.927 81 S CB -0.087 63.182 63.200 0.115 0.000 0.772 81 S HN 0.345 nan 8.310 nan 0.000 0.533 82 R N 1.591 122.117 120.500 0.042 0.000 2.113 82 R HA -0.123 4.216 4.340 -0.003 0.000 0.244 82 R C 2.169 178.544 176.300 0.125 0.000 1.142 82 R CA 2.146 58.293 56.100 0.078 0.000 0.953 82 R CB -1.486 28.832 30.300 0.031 0.000 0.860 82 R HN 0.549 nan 8.270 nan 0.000 0.438 83 G N 0.045 108.893 108.800 0.081 0.000 2.404 83 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.215 83 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.215 83 G C 1.354 176.353 174.900 0.164 0.000 1.174 83 G CA 0.496 45.645 45.100 0.081 0.000 0.780 83 G HN 0.402 nan 8.290 nan 0.000 0.537 84 F N 1.153 121.119 119.950 0.027 0.000 2.102 84 F HA 0.040 4.566 4.527 -0.003 0.000 0.298 84 F C 2.130 177.982 175.800 0.087 0.000 1.105 84 F CA 0.787 58.823 58.000 0.061 0.000 1.239 84 F CB -0.793 38.246 39.000 0.066 0.000 0.991 84 F HN 0.143 nan 8.300 nan 0.000 0.474 85 F N 1.724 121.551 119.950 -0.205 0.000 2.095 85 F HA -0.275 4.251 4.527 -0.003 0.000 0.298 85 F C 2.233 177.884 175.800 -0.247 0.000 1.104 85 F CA 2.225 60.021 58.000 -0.340 0.000 1.232 85 F CB -0.785 38.096 39.000 -0.197 0.000 0.987 85 F HN -0.030 nan 8.300 nan 0.000 0.475 86 N N 0.774 119.482 118.700 0.013 0.000 2.120 86 N HA -0.175 4.563 4.740 -0.003 0.000 0.188 86 N C 2.069 177.480 175.510 -0.165 0.000 1.024 86 N CA 1.695 54.693 53.050 -0.086 0.000 0.852 86 N CB -0.742 37.763 38.487 0.031 0.000 1.003 86 N HN 0.358 nan 8.380 nan 0.000 0.424 87 L N 0.223 121.398 121.223 -0.080 0.000 2.017 87 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 87 L C 2.304 179.130 176.870 -0.073 0.000 1.073 87 L CA 0.710 55.516 54.840 -0.057 0.000 0.745 87 L CB -0.496 41.640 42.059 0.128 0.000 0.894 87 L HN 0.136 nan 8.230 nan 0.000 0.432 88 L N 0.835 121.961 121.223 -0.162 0.000 1.989 88 L HA -0.215 4.123 4.340 -0.003 0.000 0.211 88 L C 2.397 179.062 176.870 -0.341 0.000 1.071 88 L CA 1.970 56.669 54.840 -0.235 0.000 0.749 88 L CB -0.488 41.237 42.059 -0.557 0.000 0.890 88 L HN 0.309 nan 8.230 nan 0.000 0.431 89 I N -3.306 116.886 120.570 -0.631 0.000 2.493 89 I HA -0.166 4.003 4.170 -0.003 0.000 0.254 89 I C 2.077 178.010 176.117 -0.306 0.000 1.160 89 I CA 1.763 62.610 61.300 -0.756 0.000 1.445 89 I CB -0.834 36.371 38.000 -1.325 0.000 1.086 89 I HN 0.300 nan 8.210 nan 0.000 0.433 90 D N 0.697 120.945 120.400 -0.254 0.000 2.097 90 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 90 D C 2.087 178.289 176.300 -0.162 0.000 0.989 90 D CA 1.820 55.700 54.000 -0.201 0.000 0.827 90 D CB -0.272 40.368 40.800 -0.266 0.000 0.966 90 D HN 0.510 nan 8.370 nan 0.000 0.456 91 Y N 0.162 120.388 120.300 -0.124 0.000 2.181 91 Y HA -0.128 4.421 4.550 -0.002 0.000 0.288 91 Y C 2.325 178.158 175.900 -0.112 0.000 1.146 91 Y CA 0.615 58.656 58.100 -0.098 0.000 1.164 91 Y CB -0.118 38.302 38.460 -0.066 0.000 0.982 91 Y HN 0.029 nan 8.280 nan 0.000 0.515 92 L N -0.757 120.490 121.223 0.041 0.000 2.012 92 L HA -0.287 4.051 4.340 -0.003 0.000 0.210 92 L C 2.718 179.592 176.870 0.005 0.000 1.073 92 L CA 1.185 56.032 54.840 0.011 0.000 0.748 92 L CB -0.848 41.214 42.059 0.005 0.000 0.891 92 L HN 0.243 nan 8.230 nan 0.000 0.431 93 A N -0.555 122.286 122.820 0.035 0.000 1.898 93 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 93 A C 2.358 179.845 177.584 -0.162 0.000 1.181 93 A CA 2.229 54.234 52.037 -0.053 0.000 0.620 93 A CB -0.845 18.142 19.000 -0.021 0.000 0.819 93 A HN 0.396 nan 8.150 nan 0.000 0.442 94 T N 0.361 114.802 114.554 -0.188 0.000 2.777 94 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 94 T C 1.800 176.259 174.700 -0.403 0.000 1.040 94 T CA 1.456 63.328 62.100 -0.381 0.000 1.141 94 T CB -0.412 68.280 68.868 -0.294 0.000 0.868 94 T HN 0.415 nan 8.240 nan 0.000 0.444 95 I N 1.078 121.539 120.570 -0.182 0.000 2.163 95 I HA -0.256 3.913 4.170 -0.003 0.000 0.243 95 I C 2.855 178.881 176.117 -0.151 0.000 1.085 95 I CA 1.527 62.736 61.300 -0.151 0.000 1.347 95 I CB -0.396 37.467 38.000 -0.229 0.000 1.044 95 I HN 0.270 nan 8.210 nan 0.000 0.408 96 Q N 1.314 121.033 119.800 -0.134 0.000 2.124 96 Q HA -0.270 4.068 4.340 -0.003 0.000 0.202 96 Q C 2.234 178.218 176.000 -0.026 0.000 0.977 96 Q CA 1.735 57.516 55.803 -0.038 0.000 0.850 96 Q CB -0.046 28.638 28.738 -0.089 0.000 0.901 96 Q HN 0.332 nan 8.270 nan 0.000 0.429 97 K N -0.645 119.679 120.400 -0.128 0.000 2.147 97 K HA -0.172 4.146 4.320 -0.003 0.000 0.205 97 K C 1.242 177.909 176.600 0.113 0.000 1.049 97 K CA 1.451 57.685 56.287 -0.089 0.000 0.936 97 K CB -0.082 32.269 32.500 -0.248 0.000 0.722 97 K HN 0.443 nan 8.250 nan 0.000 0.446 98 Y N -0.056 120.259 120.300 0.024 0.000 2.478 98 Y HA 0.104 4.653 4.550 -0.003 0.000 0.261 98 Y C 0.961 176.892 175.900 0.052 0.000 1.127 98 Y CA -0.876 57.243 58.100 0.032 0.000 1.288 98 Y CB 0.661 39.138 38.460 0.029 0.000 1.084 98 Y HN -0.033 nan 8.280 nan 0.000 0.530 99 S N 0.885 116.710 115.700 0.208 0.000 2.537 99 S HA 0.062 4.530 4.470 -0.003 0.000 0.286 99 S C 1.446 176.139 174.600 0.154 0.000 1.299 99 S CA 0.248 58.562 58.200 0.191 0.000 1.067 99 S CB 1.002 64.369 63.200 0.279 0.000 0.864 99 S HN 0.531 nan 8.310 nan 0.000 0.494 100 G N 4.671 113.536 108.800 0.109 0.000 2.421 100 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.216 100 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.216 100 G C 0.753 175.690 174.900 0.062 0.000 1.171 100 G CA 0.185 45.328 45.100 0.071 0.000 0.775 100 G HN 0.767 nan 8.290 nan 0.000 0.543 101 R N 1.407 121.920 120.500 0.022 0.000 2.489 101 R HA 0.202 4.541 4.340 -0.003 0.000 0.287 101 R C -0.613 175.804 176.300 0.195 0.000 1.053 101 R CA 0.169 56.258 56.100 -0.018 0.000 1.036 101 R CB 0.224 30.329 30.300 -0.324 0.000 0.966 101 R HN 0.289 nan 8.270 nan 0.000 0.432 102 E N 1.737 122.076 120.200 0.231 0.000 2.195 102 E HA 0.192 4.540 4.350 -0.003 0.000 0.271 102 E C -1.150 175.641 176.600 0.318 0.000 0.923 102 E CA -0.627 55.935 56.400 0.270 0.000 0.790 102 E CB 2.153 31.934 29.700 0.135 0.000 1.155 102 E HN 0.406 nan 8.360 nan 0.000 0.402 103 S N 0.451 116.247 115.700 0.160 0.000 2.482 103 S HA 0.175 4.643 4.470 -0.003 0.000 0.303 103 S C 0.599 175.176 174.600 -0.039 0.000 1.091 103 S CA -0.587 57.599 58.200 -0.024 0.000 1.057 103 S CB 1.106 64.065 63.200 -0.402 0.000 1.031 103 S HN 0.533 nan 8.310 nan 0.000 0.485 104 S N 2.966 118.654 115.700 -0.020 0.000 2.593 104 S HA 0.191 4.659 4.470 -0.003 0.000 0.217 104 S C 0.358 174.929 174.600 -0.048 0.000 0.966 104 S CA -0.237 57.949 58.200 -0.023 0.000 0.914 104 S CB -0.221 62.982 63.200 0.005 0.000 0.776 104 S HN 0.454 nan 8.310 nan 0.000 0.523 105 V N 3.497 123.361 119.914 -0.083 0.000 2.567 105 V HA 0.397 4.515 4.120 -0.003 0.000 0.289 105 V C -2.213 173.747 176.094 -0.223 0.000 1.049 105 V CA -2.104 60.138 62.300 -0.096 0.000 0.969 105 V CB 0.910 32.697 31.823 -0.061 0.000 0.995 105 V HN 0.195 nan 8.190 nan 0.000 0.471 106 P HA 0.118 nan 4.420 nan 0.000 0.269 106 P C -1.914 175.042 177.300 -0.573 0.000 1.217 106 P CA -1.034 61.740 63.100 -0.544 0.000 0.783 106 P CB 0.009 31.188 31.700 -0.870 0.000 0.898 107 P HA -0.036 nan 4.420 nan 0.000 0.223 107 P C -0.156 176.948 177.300 -0.326 0.000 1.151 107 P CA 1.424 64.283 63.100 -0.402 0.000 0.787 107 P CB -0.126 31.400 31.700 -0.289 0.000 0.788 108 F N -3.308 116.361 119.950 -0.468 0.000 2.807 108 F HA 0.614 5.139 4.527 -0.003 0.000 0.316 108 F C -1.818 173.557 175.800 -0.709 0.000 1.162 108 F CA -1.989 55.743 58.000 -0.446 0.000 0.910 108 F CB 0.189 39.002 39.000 -0.311 0.000 1.314 108 F HN -0.404 nan 8.300 nan 0.000 0.454 109 F N 1.291 121.227 119.950 -0.023 0.000 2.499 109 F HA 0.414 4.939 4.527 -0.003 0.000 0.333 109 F C -0.101 175.748 175.800 0.082 0.000 1.138 109 F CA -0.724 57.241 58.000 -0.058 0.000 0.945 109 F CB 1.897 40.755 39.000 -0.236 0.000 1.181 109 F HN 0.649 nan 8.300 nan 0.000 0.435 110 E N 3.769 124.096 120.200 0.210 0.000 2.313 110 E HA 0.456 4.804 4.350 -0.003 0.000 0.272 110 E C -1.102 175.258 176.600 -0.400 0.000 1.038 110 E CA -0.518 55.935 56.400 0.090 0.000 0.863 110 E CB 1.464 31.314 29.700 0.250 0.000 1.060 110 E HN 0.606 nan 8.360 nan 0.000 0.402 111 H N 0.949 119.942 119.070 -0.129 0.000 3.008 111 H HA 0.313 4.867 4.556 -0.003 0.000 0.354 111 H C -1.365 173.527 175.328 -0.725 0.000 1.252 111 H CA -0.695 55.263 56.048 -0.151 0.000 1.117 111 H CB 1.419 31.327 29.762 0.244 0.000 1.857 111 H HN 0.549 nan 8.280 nan 0.000 0.547 112 Y N -0.167 120.212 120.300 0.133 0.000 2.406 112 Y HA 0.450 4.998 4.550 -0.003 0.000 0.340 112 Y C -0.400 175.491 175.900 -0.014 0.000 0.975 112 Y CA -0.743 57.332 58.100 -0.043 0.000 1.056 112 Y CB 2.277 40.697 38.460 -0.068 0.000 1.210 112 Y HN 0.196 nan 8.280 nan 0.000 0.448 113 V N 4.025 123.933 119.914 -0.011 0.000 2.638 113 V HA 0.500 4.618 4.120 -0.003 0.000 0.306 113 V C -0.671 175.342 176.094 -0.136 0.000 1.052 113 V CA -1.059 61.181 62.300 -0.100 0.000 0.885 113 V CB 1.967 33.592 31.823 -0.330 0.000 0.999 113 V HN 0.630 nan 8.190 nan 0.000 0.424 114 R N 4.973 125.420 120.500 -0.088 0.000 2.229 114 R HA 0.621 4.959 4.340 -0.003 0.000 0.328 114 R C -1.521 174.722 176.300 -0.095 0.000 1.009 114 R CA -0.337 55.720 56.100 -0.072 0.000 0.864 114 R CB 0.788 31.071 30.300 -0.028 0.000 1.085 114 R HN 0.715 nan 8.270 nan 0.000 0.453 115 L N 3.580 124.746 121.223 -0.096 0.000 2.342 115 L HA 0.578 4.917 4.340 -0.003 0.000 0.271 115 L C -0.060 176.819 176.870 0.015 0.000 1.008 115 L CA -0.801 53.999 54.840 -0.067 0.000 0.818 115 L CB 2.031 44.020 42.059 -0.118 0.000 1.296 115 L HN 0.433 nan 8.230 nan 0.000 0.427 116 K N 0.380 120.810 120.400 0.051 0.000 2.535 116 K HA 0.370 4.688 4.320 -0.003 0.000 0.251 116 K C -0.393 176.284 176.600 0.129 0.000 0.942 116 K CA -0.208 56.139 56.287 0.100 0.000 0.798 116 K CB 2.220 34.766 32.500 0.077 0.000 1.267 116 K HN 0.556 nan 8.250 nan 0.000 0.434 117 S N 2.838 118.642 115.700 0.173 0.000 2.818 117 S HA 0.242 4.710 4.470 -0.003 0.000 0.251 117 S C -0.531 174.032 174.600 -0.062 0.000 1.083 117 S CA -0.091 58.167 58.200 0.096 0.000 0.871 117 S CB 0.111 63.389 63.200 0.130 0.000 0.831 117 S HN 0.521 nan 8.310 nan 0.000 0.470 118 Y N 2.370 122.760 120.300 0.151 0.000 2.320 118 Y HA 0.688 5.236 4.550 -0.003 0.000 0.324 118 Y C 0.332 176.263 175.900 0.052 0.000 1.190 118 Y CA -0.347 57.832 58.100 0.132 0.000 1.215 118 Y CB 0.914 39.527 38.460 0.255 0.000 1.221 118 Y HN 0.171 nan 8.280 nan 0.000 0.486 119 Q N 2.669 122.548 119.800 0.131 0.000 2.347 119 Q HA 0.325 4.663 4.340 -0.003 0.000 0.271 119 Q C -0.196 175.764 176.000 -0.068 0.000 1.064 119 Q CA -0.684 55.124 55.803 0.009 0.000 0.800 119 Q CB 2.112 30.835 28.738 -0.026 0.000 1.304 119 Q HN 0.872 nan 8.270 nan 0.000 0.438 120 N N 1.615 120.150 118.700 -0.276 0.000 1.188 120 N HA -0.247 4.491 4.740 -0.003 0.000 0.128 120 N C 0.074 175.388 175.510 -0.327 0.000 0.759 120 N CA 1.953 54.701 53.050 -0.503 0.000 0.905 120 N CB -0.782 37.578 38.487 -0.212 0.000 1.156 120 N HN 0.817 nan 8.380 nan 0.000 0.553 121 D N 0.980 121.190 120.400 -0.317 0.000 2.559 121 D HA 0.175 4.813 4.640 -0.003 0.000 0.234 121 D C -0.602 175.606 176.300 -0.154 0.000 1.226 121 D CA -0.033 53.432 54.000 -0.892 0.000 0.830 121 D CB -0.563 39.444 40.800 -1.321 0.000 1.028 121 D HN 0.274 nan 8.370 nan 0.000 0.492 122 N N 0.212 118.989 118.700 0.128 0.000 2.314 122 N HA 0.141 4.879 4.740 -0.003 0.000 0.294 122 N C -0.937 174.569 175.510 -0.006 0.000 1.029 122 N CA -0.499 52.624 53.050 0.122 0.000 0.845 122 N CB 2.168 40.660 38.487 0.008 0.000 1.321 122 N HN -0.047 nan 8.380 nan 0.000 0.481 123 S N 0.003 115.529 115.700 -0.290 0.000 2.572 123 S HA 0.033 4.501 4.470 -0.003 0.000 0.279 123 S C 1.599 176.044 174.600 -0.259 0.000 1.341 123 S CA -0.172 57.708 58.200 -0.534 0.000 1.043 123 S CB 0.356 63.194 63.200 -0.604 0.000 0.887 123 S HN 0.630 nan 8.310 nan 0.000 0.516 124 T N 1.792 116.228 114.554 -0.198 0.000 3.035 124 T HA 0.195 4.543 4.350 -0.003 0.000 0.268 124 T C 1.551 176.167 174.700 -0.140 0.000 1.109 124 T CA 1.068 63.096 62.100 -0.120 0.000 1.119 124 T CB -0.699 68.134 68.868 -0.059 0.000 0.900 124 T HN 1.625 nan 8.240 nan 0.000 0.503 125 G N 0.394 109.054 108.800 -0.234 0.000 2.199 125 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.254 125 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.254 125 G C -0.072 174.746 174.900 -0.136 0.000 0.982 125 G CA 0.071 44.993 45.100 -0.297 0.000 0.632 125 G HN 0.667 nan 8.290 nan 0.000 0.529 126 Q N -0.381 119.428 119.800 0.014 0.000 2.312 126 Q HA 0.702 5.040 4.340 -0.003 0.000 0.263 126 Q C -0.667 175.485 176.000 0.254 0.000 0.995 126 Q CA -0.819 55.073 55.803 0.147 0.000 0.853 126 Q CB 2.254 31.036 28.738 0.073 0.000 1.300 126 Q HN 0.360 nan 8.270 nan 0.000 0.448 127 L N 1.754 123.148 121.223 0.285 0.000 2.272 127 L HA 0.345 4.683 4.340 -0.003 0.000 0.289 127 L C -0.429 176.494 176.870 0.089 0.000 1.032 127 L CA 0.135 55.077 54.840 0.171 0.000 0.810 127 L CB 1.504 43.553 42.059 -0.015 0.000 1.205 127 L HN 0.460 nan 8.230 nan 0.000 0.422 128 T N 4.458 119.055 114.554 0.071 0.000 2.851 128 T HA 0.464 4.812 4.350 -0.003 0.000 0.298 128 T C -0.414 174.302 174.700 0.026 0.000 0.977 128 T CA -0.202 61.926 62.100 0.046 0.000 1.126 128 T CB 0.687 69.579 68.868 0.040 0.000 0.916 128 T HN 0.357 nan 8.240 nan 0.000 0.529 129 V N 5.619 125.550 119.914 0.028 0.000 2.443 129 V HA 0.448 4.567 4.120 -0.003 0.000 0.293 129 V C -0.469 175.640 176.094 0.025 0.000 1.021 129 V CA -0.787 61.527 62.300 0.022 0.000 0.848 129 V CB 1.371 33.240 31.823 0.077 0.000 0.998 129 V HN 0.715 nan 8.190 nan 0.000 0.424 130 L N 5.212 126.437 121.223 0.004 0.000 2.343 130 L HA 0.834 5.172 4.340 -0.003 0.000 0.278 130 L C -0.022 176.866 176.870 0.031 0.000 0.996 130 L CA -0.060 54.791 54.840 0.019 0.000 0.831 130 L CB 1.901 43.967 42.059 0.011 0.000 1.232 130 L HN 0.819 nan 8.230 nan 0.000 0.413 131 S N 0.102 115.841 115.700 0.065 0.000 2.596 131 S HA 0.564 5.032 4.470 -0.003 0.000 0.270 131 S C -1.056 173.606 174.600 0.104 0.000 1.155 131 S CA -1.130 57.132 58.200 0.104 0.000 0.827 131 S CB 2.106 65.406 63.200 0.166 0.000 1.130 131 S HN 0.391 nan 8.310 nan 0.000 0.467 132 D N 1.276 121.751 120.400 0.124 0.000 2.369 132 D HA 0.216 4.854 4.640 -0.003 0.000 0.241 132 D C -0.244 176.096 176.300 0.066 0.000 1.271 132 D CA 0.256 54.306 54.000 0.085 0.000 0.942 132 D CB 0.192 41.044 40.800 0.087 0.000 1.129 132 D HN 0.665 nan 8.370 nan 0.000 0.476 133 D N 0.365 120.774 120.400 0.015 0.000 2.472 133 D HA -0.061 4.578 4.640 -0.003 0.000 0.248 133 D C 0.962 177.241 176.300 -0.035 0.000 1.174 133 D CA 0.173 54.169 54.000 -0.008 0.000 0.883 133 D CB 0.438 41.216 40.800 -0.037 0.000 1.149 133 D HN 0.261 nan 8.370 nan 0.000 0.488 134 L N 3.078 124.321 121.223 0.033 0.000 2.551 134 L HA -0.125 4.213 4.340 -0.003 0.000 0.228 134 L C 2.354 179.212 176.870 -0.020 0.000 1.153 134 L CA 0.596 55.500 54.840 0.107 0.000 0.851 134 L CB -0.462 41.696 42.059 0.166 0.000 0.959 134 L HN 0.422 nan 8.230 nan 0.000 0.451 135 S N 0.844 116.492 115.700 -0.086 0.000 2.440 135 S HA -0.204 4.264 4.470 -0.003 0.000 0.238 135 S C 1.891 176.363 174.600 -0.213 0.000 1.010 135 S CA 1.115 59.248 58.200 -0.112 0.000 0.972 135 S CB -0.810 62.335 63.200 -0.091 0.000 0.774 135 S HN 0.653 nan 8.310 nan 0.000 0.501 136 I N -2.379 117.965 120.570 -0.377 0.000 2.700 136 I HA 0.016 4.185 4.170 -0.003 0.000 0.261 136 I C 1.445 177.150 176.117 -0.687 0.000 1.219 136 I CA 1.179 62.148 61.300 -0.550 0.000 1.463 136 I CB -0.716 36.882 38.000 -0.670 0.000 1.092 136 I HN 0.163 nan 8.210 nan 0.000 0.452 137 F N 1.446 121.247 119.950 -0.248 0.000 2.797 137 F HA 0.265 4.791 4.527 -0.002 0.000 0.302 137 F C 1.487 177.162 175.800 -0.208 0.000 1.130 137 F CA -0.535 57.300 58.000 -0.274 0.000 1.387 137 F CB -0.200 38.658 39.000 -0.236 0.000 1.107 137 F HN -0.046 nan 8.300 nan 0.000 0.577 138 R N 1.894 122.351 120.500 -0.071 0.000 2.538 138 R HA -0.102 4.237 4.340 -0.003 0.000 0.282 138 R C 0.115 176.365 176.300 -0.083 0.000 1.009 138 R CA 0.675 56.733 56.100 -0.069 0.000 1.063 138 R CB -0.094 30.158 30.300 -0.080 0.000 0.945 138 R HN 0.287 nan 8.270 nan 0.000 0.414 139 D N 1.422 121.779 120.400 -0.071 0.000 3.012 139 D HA -0.163 4.476 4.640 -0.003 0.000 0.222 139 D C -0.810 175.421 176.300 -0.116 0.000 1.167 139 D CA 1.293 55.241 54.000 -0.087 0.000 0.854 139 D CB -0.340 40.416 40.800 -0.073 0.000 1.107 139 D HN 0.467 nan 8.370 nan 0.000 0.421 140 K N 0.494 120.840 120.400 -0.091 0.000 2.156 140 K HA 0.338 4.657 4.320 -0.003 0.000 0.250 140 K C 0.246 176.829 176.600 -0.027 0.000 0.955 140 K CA -0.539 55.720 56.287 -0.047 0.000 0.855 140 K CB 0.937 33.416 32.500 -0.034 0.000 1.101 140 K HN 0.114 nan 8.250 nan 0.000 0.434 141 H N 1.074 120.259 119.070 0.193 0.000 2.800 141 H HA 0.184 4.739 4.556 -0.003 0.000 0.291 141 H C -0.305 175.116 175.328 0.155 0.000 1.076 141 H CA -0.185 55.977 56.048 0.190 0.000 1.452 141 H CB 0.324 30.229 29.762 0.238 0.000 1.461 141 H HN 0.045 nan 8.280 nan 0.000 0.488 142 V N 5.668 125.706 119.914 0.207 0.000 2.459 142 V HA 0.158 4.277 4.120 -0.003 0.000 0.295 142 V C -0.141 176.008 176.094 0.090 0.000 1.029 142 V CA -0.835 61.514 62.300 0.080 0.000 0.874 142 V CB 2.171 33.936 31.823 -0.097 0.000 0.985 142 V HN 0.410 nan 8.190 nan 0.000 0.438 143 L N 6.554 127.804 121.223 0.045 0.000 2.342 143 L HA 0.630 4.969 4.340 -0.003 0.000 0.276 143 L C -0.536 176.388 176.870 0.090 0.000 0.997 143 L CA 0.090 54.985 54.840 0.093 0.000 0.838 143 L CB 1.185 43.241 42.059 -0.004 0.000 1.224 143 L HN 0.543 nan 8.230 nan 0.000 0.416 144 I N 5.521 126.179 120.570 0.146 0.000 2.395 144 I HA 0.324 4.493 4.170 -0.003 0.000 0.289 144 I C -0.449 175.765 176.117 0.161 0.000 1.023 144 I CA -0.547 60.840 61.300 0.145 0.000 1.350 144 I CB 1.366 39.501 38.000 0.224 0.000 1.409 144 I HN 0.271 nan 8.210 nan 0.000 0.507 145 V N 5.739 125.723 119.914 0.116 0.000 2.384 145 V HA 0.420 4.539 4.120 -0.003 0.000 0.287 145 V C -0.242 175.955 176.094 0.171 0.000 1.020 145 V CA -0.465 61.920 62.300 0.143 0.000 0.850 145 V CB 1.515 33.391 31.823 0.089 0.000 0.987 145 V HN 0.686 nan 8.190 nan 0.000 0.436 146 E N 2.668 123.055 120.200 0.311 0.000 2.343 146 E HA 0.407 4.755 4.350 -0.003 0.000 0.270 146 E C 0.227 177.036 176.600 0.350 0.000 0.895 146 E CA -0.552 56.004 56.400 0.261 0.000 0.767 146 E CB 1.942 31.760 29.700 0.198 0.000 1.248 146 E HN 0.635 nan 8.360 nan 0.000 0.440 147 D N 2.951 123.483 120.400 0.219 0.000 2.162 147 D HA 0.043 4.681 4.640 -0.003 0.000 0.205 147 D C 0.702 177.145 176.300 0.239 0.000 0.964 147 D CA 0.616 54.713 54.000 0.163 0.000 0.847 147 D CB 0.479 41.244 40.800 -0.059 0.000 0.988 147 D HN 0.350 nan 8.370 nan 0.000 0.480 148 I N -0.092 120.602 120.570 0.206 0.000 2.827 148 I HA 0.322 4.490 4.170 -0.003 0.000 0.298 148 I C -1.832 174.337 176.117 0.088 0.000 1.235 148 I CA -1.040 60.330 61.300 0.115 0.000 1.021 148 I CB 2.516 40.532 38.000 0.026 0.000 1.259 148 I HN -0.286 nan 8.210 nan 0.000 0.427 149 V N 6.856 126.805 119.914 0.058 0.000 2.417 149 V HA 0.383 4.501 4.120 -0.003 0.000 0.291 149 V C -0.251 175.870 176.094 0.045 0.000 1.024 149 V CA -0.169 62.174 62.300 0.071 0.000 0.861 149 V CB 1.326 33.187 31.823 0.064 0.000 0.985 149 V HN 0.831 nan 8.190 nan 0.000 0.436 150 D N 2.862 123.313 120.400 0.085 0.000 3.074 150 D HA -0.016 4.623 4.640 -0.003 0.000 0.227 150 D C 1.995 178.372 176.300 0.129 0.000 1.553 150 D CA 1.303 55.353 54.000 0.083 0.000 1.347 150 D CB 0.440 41.286 40.800 0.076 0.000 1.021 150 D HN 0.545 nan 8.370 nan 0.000 0.260 151 T N -2.281 112.394 114.554 0.202 0.000 3.023 151 T HA 0.248 4.596 4.350 -0.003 0.000 0.266 151 T C 1.663 176.470 174.700 0.178 0.000 1.093 151 T CA 1.626 63.839 62.100 0.189 0.000 1.129 151 T CB 0.039 69.035 68.868 0.214 0.000 0.899 151 T HN 0.498 nan 8.240 nan 0.000 0.491 152 G N 0.401 109.315 108.800 0.190 0.000 2.199 152 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.254 152 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.254 152 G C 0.452 175.478 174.900 0.209 0.000 0.982 152 G CA 0.382 45.580 45.100 0.164 0.000 0.632 152 G HN 0.536 nan 8.290 nan 0.000 0.529 153 F N 2.183 122.199 119.950 0.109 0.000 2.069 153 F HA -0.030 4.496 4.527 -0.003 0.000 0.298 153 F C 2.592 178.464 175.800 0.119 0.000 1.113 153 F CA 2.909 60.966 58.000 0.095 0.000 1.214 153 F CB -0.668 38.372 39.000 0.066 0.000 0.978 153 F HN 0.139 nan 8.300 nan 0.000 0.474 154 T N 1.660 116.259 114.554 0.075 0.000 2.635 154 T HA -0.211 4.138 4.350 -0.003 0.000 0.267 154 T C 2.126 176.833 174.700 0.012 0.000 1.040 154 T CA 2.073 64.154 62.100 -0.031 0.000 1.156 154 T CB -0.607 68.343 68.868 0.137 0.000 0.863 154 T HN 0.263 nan 8.240 nan 0.000 0.430 155 L N 0.498 121.789 121.223 0.113 0.000 2.341 155 L HA -0.012 4.326 4.340 -0.003 0.000 0.214 155 L C 2.761 179.764 176.870 0.223 0.000 1.115 155 L CA 0.800 55.768 54.840 0.213 0.000 0.820 155 L CB -0.727 41.460 42.059 0.214 0.000 0.944 155 L HN 0.324 nan 8.230 nan 0.000 0.452 156 T N -0.769 113.857 114.554 0.120 0.000 2.701 156 T HA -0.197 4.152 4.350 -0.003 0.000 0.263 156 T C 1.737 176.464 174.700 0.044 0.000 1.040 156 T CA 1.437 63.609 62.100 0.120 0.000 1.147 156 T CB -0.005 68.919 68.868 0.094 0.000 0.865 156 T HN 0.190 nan 8.240 nan 0.000 0.426 157 E N 0.809 120.951 120.200 -0.096 0.000 2.051 157 E HA -0.088 4.260 4.350 -0.003 0.000 0.192 157 E C 1.770 178.345 176.600 -0.042 0.000 0.991 157 E CA 1.058 57.371 56.400 -0.145 0.000 0.799 157 E CB -0.518 28.920 29.700 -0.438 0.000 0.748 157 E HN 0.437 nan 8.360 nan 0.000 0.449 158 F N 0.422 120.299 119.950 -0.123 0.000 2.186 158 F HA 0.071 4.596 4.527 -0.003 0.000 0.299 158 F C 1.983 177.723 175.800 -0.100 0.000 1.090 158 F CA 1.762 59.709 58.000 -0.089 0.000 1.307 158 F CB -0.736 38.226 39.000 -0.063 0.000 1.019 158 F HN 0.113 nan 8.300 nan 0.000 0.489 159 G N 0.158 108.841 108.800 -0.194 0.000 2.469 159 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.219 159 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.219 159 G C 1.567 176.199 174.900 -0.447 0.000 1.150 159 G CA 0.927 45.744 45.100 -0.472 0.000 0.763 159 G HN 0.330 nan 8.290 nan 0.000 0.561 160 E N 0.600 120.663 120.200 -0.229 0.000 2.110 160 E HA -0.065 4.284 4.350 -0.003 0.000 0.193 160 E C 2.696 179.163 176.600 -0.222 0.000 0.988 160 E CA 0.546 56.839 56.400 -0.178 0.000 0.804 160 E CB -0.250 29.400 29.700 -0.084 0.000 0.745 160 E HN 0.427 nan 8.360 nan 0.000 0.458 161 R N 0.268 120.604 120.500 -0.273 0.000 2.081 161 R HA -0.022 4.316 4.340 -0.003 0.000 0.235 161 R C 2.597 178.700 176.300 -0.328 0.000 1.131 161 R CA 0.847 56.796 56.100 -0.251 0.000 0.960 161 R CB -0.315 29.868 30.300 -0.195 0.000 0.856 161 R HN 0.134 nan 8.270 nan 0.000 0.436 162 L N 0.681 121.569 121.223 -0.560 0.000 2.093 162 L HA -0.161 4.178 4.340 -0.003 0.000 0.208 162 L C 2.161 178.842 176.870 -0.315 0.000 1.085 162 L CA 1.355 55.908 54.840 -0.477 0.000 0.755 162 L CB -0.236 41.412 42.059 -0.684 0.000 0.904 162 L HN 0.161 nan 8.230 nan 0.000 0.435 163 K N -0.038 120.170 120.400 -0.320 0.000 2.152 163 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 163 K C 2.060 178.576 176.600 -0.140 0.000 1.048 163 K CA 1.277 57.436 56.287 -0.214 0.000 0.933 163 K CB -0.215 32.173 32.500 -0.187 0.000 0.721 163 K HN 0.287 nan 8.250 nan 0.000 0.447 164 A N 1.159 123.898 122.820 -0.135 0.000 2.125 164 A HA -0.093 4.226 4.320 -0.003 0.000 0.219 164 A C 2.097 179.637 177.584 -0.073 0.000 1.156 164 A CA 1.472 53.456 52.037 -0.089 0.000 0.671 164 A CB -0.449 18.504 19.000 -0.080 0.000 0.794 164 A HN 0.234 nan 8.150 nan 0.000 0.459 165 V N -3.951 115.916 119.914 -0.079 0.000 3.647 165 V HA 0.512 4.631 4.120 -0.003 0.000 0.279 165 V C 1.085 177.147 176.094 -0.054 0.000 1.314 165 V CA 0.481 62.748 62.300 -0.055 0.000 1.125 165 V CB -0.992 30.811 31.823 -0.033 0.000 0.907 165 V HN 1.505 nan 8.190 nan 0.000 0.434 166 G N 1.200 109.962 108.800 -0.064 0.000 2.326 166 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.286 166 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.286 166 G C -1.758 173.110 174.900 -0.053 0.000 1.096 166 G CA -0.150 44.917 45.100 -0.055 0.000 1.003 166 G HN 0.632 nan 8.290 nan 0.000 0.503 167 P HA 0.199 nan 4.420 nan 0.000 0.272 167 P C 0.954 178.226 177.300 -0.046 0.000 1.240 167 P CA -0.296 62.776 63.100 -0.048 0.000 0.791 167 P CB 0.884 32.548 31.700 -0.060 0.000 0.978 168 K N 0.515 120.875 120.400 -0.067 0.000 2.062 168 K HA 0.004 4.323 4.320 -0.003 0.000 0.205 168 K C 0.369 176.980 176.600 0.018 0.000 1.051 168 K CA 1.013 57.252 56.287 -0.080 0.000 0.941 168 K CB 0.050 32.389 32.500 -0.268 0.000 0.719 168 K HN 0.645 nan 8.250 nan 0.000 0.440 169 S N -0.778 114.978 115.700 0.094 0.000 2.556 169 S HA 0.564 5.033 4.470 -0.003 0.000 0.271 169 S C -0.842 173.861 174.600 0.171 0.000 1.135 169 S CA -1.127 57.192 58.200 0.199 0.000 0.858 169 S CB 1.690 65.130 63.200 0.400 0.000 1.114 169 S HN 0.071 nan 8.310 nan 0.000 0.468 170 M N 1.902 121.605 119.600 0.171 0.000 2.213 170 M HA 0.520 4.999 4.480 -0.003 0.000 0.286 170 M C -0.563 175.914 176.300 0.295 0.000 1.008 170 M CA -0.336 55.068 55.300 0.173 0.000 0.937 170 M CB 2.541 35.159 32.600 0.029 0.000 1.600 170 M HN 0.684 nan 8.290 nan 0.000 0.450 171 R N 2.241 122.927 120.500 0.311 0.000 2.888 171 R HA 0.837 5.176 4.340 -0.003 0.000 0.266 171 R C -1.311 175.176 176.300 0.312 0.000 1.020 171 R CA -0.936 55.344 56.100 0.301 0.000 0.963 171 R CB 2.703 33.232 30.300 0.382 0.000 1.197 171 R HN 0.625 nan 8.270 nan 0.000 0.481 172 I N 0.994 121.710 120.570 0.242 0.000 2.465 172 I HA 0.427 4.595 4.170 -0.003 0.000 0.291 172 I C -0.511 175.801 176.117 0.324 0.000 1.014 172 I CA -0.701 60.745 61.300 0.244 0.000 1.093 172 I CB 2.156 40.233 38.000 0.129 0.000 1.267 172 I HN 0.577 nan 8.210 nan 0.000 0.431 173 A N 3.956 127.002 122.820 0.377 0.000 2.271 173 A HA 0.744 5.062 4.320 -0.003 0.000 0.317 173 A C -0.359 177.500 177.584 0.459 0.000 1.245 173 A CA -0.449 51.863 52.037 0.459 0.000 0.857 173 A CB 1.236 20.478 19.000 0.404 0.000 1.175 173 A HN 0.612 nan 8.150 nan 0.000 0.512 174 T N 2.456 117.224 114.554 0.357 0.000 2.881 174 T HA 0.382 4.730 4.350 -0.003 0.000 0.290 174 T C 0.760 175.439 174.700 -0.035 0.000 1.000 174 T CA -0.436 61.800 62.100 0.227 0.000 0.978 174 T CB 0.768 69.723 68.868 0.145 0.000 0.997 174 T HN 0.601 nan 8.240 nan 0.000 0.443 175 L N 6.227 127.205 121.223 -0.409 0.000 2.046 175 L HA 0.300 4.638 4.340 -0.003 0.000 0.208 175 L C 0.315 177.142 176.870 -0.071 0.000 1.077 175 L CA 1.860 56.350 54.840 -0.584 0.000 0.747 175 L CB 0.082 41.706 42.059 -0.724 0.000 0.896 175 L HN 0.534 nan 8.230 nan 0.000 0.432 176 V N 0.196 120.116 119.914 0.010 0.000 2.735 176 V HA 0.381 4.500 4.120 -0.003 0.000 0.310 176 V C -0.634 175.460 176.094 -0.001 0.000 1.061 176 V CA -0.767 61.551 62.300 0.031 0.000 0.913 176 V CB 1.771 33.557 31.823 -0.062 0.000 1.005 176 V HN 0.377 nan 8.190 nan 0.000 0.428 177 E N 3.099 123.290 120.200 -0.014 0.000 2.210 177 E HA 0.582 4.930 4.350 -0.003 0.000 0.266 177 E C -1.076 175.488 176.600 -0.061 0.000 0.883 177 E CA -0.972 55.413 56.400 -0.025 0.000 0.761 177 E CB 2.569 32.264 29.700 -0.008 0.000 1.156 177 E HN 0.545 nan 8.360 nan 0.000 0.412 178 K N 3.029 123.394 120.400 -0.059 0.000 2.156 178 K HA 0.285 4.603 4.320 -0.003 0.000 0.271 178 K C -0.458 176.115 176.600 -0.046 0.000 0.995 178 K CA -0.746 55.496 56.287 -0.075 0.000 0.890 178 K CB 1.016 33.472 32.500 -0.072 0.000 1.073 178 K HN 0.510 nan 8.250 nan 0.000 0.454 179 R N 2.319 122.780 120.500 -0.064 0.000 2.220 179 R HA 0.128 4.466 4.340 -0.003 0.000 0.340 179 R C -0.511 175.787 176.300 -0.004 0.000 1.076 179 R CA -0.118 55.962 56.100 -0.034 0.000 0.920 179 R CB 1.082 31.347 30.300 -0.058 0.000 1.062 179 R HN 0.517 nan 8.270 nan 0.000 0.469 180 T N 0.367 114.933 114.554 0.019 0.000 2.982 180 T HA 0.023 4.371 4.350 -0.003 0.000 0.321 180 T C 0.147 174.872 174.700 0.042 0.000 1.229 180 T CA -0.873 61.248 62.100 0.036 0.000 1.044 180 T CB 1.273 70.172 68.868 0.051 0.000 1.184 180 T HN 0.647 nan 8.240 nan 0.000 0.477 181 D N 2.947 123.373 120.400 0.043 0.000 2.378 181 D HA -0.008 4.631 4.640 -0.003 0.000 0.227 181 D C 1.348 177.677 176.300 0.049 0.000 1.012 181 D CA 0.322 54.347 54.000 0.042 0.000 0.905 181 D CB 0.053 40.875 40.800 0.037 0.000 0.895 181 D HN 0.531 nan 8.370 nan 0.000 0.532 182 R N -0.005 120.532 120.500 0.062 0.000 2.275 182 R HA 0.075 4.413 4.340 -0.003 0.000 0.199 182 R C 0.922 177.269 176.300 0.079 0.000 0.989 182 R CA 0.097 56.240 56.100 0.073 0.000 1.016 182 R CB 0.013 30.372 30.300 0.097 0.000 0.918 182 R HN 0.031 nan 8.270 nan 0.000 0.473 183 S N 2.171 117.914 115.700 0.071 0.000 2.549 183 S HA -0.012 4.456 4.470 -0.003 0.000 0.279 183 S C 1.016 175.655 174.600 0.065 0.000 1.321 183 S CA -0.696 57.547 58.200 0.072 0.000 1.054 183 S CB 0.596 63.828 63.200 0.054 0.000 0.899 183 S HN 0.379 nan 8.310 nan 0.000 0.497 184 N N 2.752 121.496 118.700 0.075 0.000 2.434 184 N HA -0.048 4.691 4.740 -0.003 0.000 0.196 184 N C 0.667 176.205 175.510 0.046 0.000 1.183 184 N CA 0.835 53.924 53.050 0.066 0.000 0.849 184 N CB -0.477 38.064 38.487 0.089 0.000 0.992 184 N HN 1.063 nan 8.380 nan 0.000 0.460 185 S N -2.440 113.282 115.700 0.036 0.000 2.765 185 S HA -0.241 4.228 4.470 -0.003 0.000 0.266 185 S C 0.056 174.656 174.600 -0.000 0.000 1.302 185 S CA 0.495 58.706 58.200 0.018 0.000 1.274 185 S CB -2.626 60.582 63.200 0.014 0.000 1.559 185 S HN 0.476 nan 8.310 nan 0.000 0.658 186 L N 3.191 124.415 121.223 0.001 0.000 2.490 186 L HA 0.493 4.831 4.340 -0.003 0.000 0.274 186 L C 0.180 177.024 176.870 -0.043 0.000 1.201 186 L CA 0.703 55.517 54.840 -0.044 0.000 0.869 186 L CB 0.379 42.416 42.059 -0.037 0.000 1.123 186 L HN 0.528 nan 8.230 nan 0.000 0.484 187 K N 3.580 123.931 120.400 -0.082 0.000 2.536 187 K HA 0.696 5.014 4.320 -0.003 0.000 0.269 187 K C -0.517 176.030 176.600 -0.088 0.000 0.965 187 K CA -0.768 55.483 56.287 -0.060 0.000 0.860 187 K CB 1.372 33.847 32.500 -0.041 0.000 1.423 187 K HN 0.588 nan 8.250 nan 0.000 0.438 188 G N 0.213 108.986 108.800 -0.045 0.000 2.562 188 G HA2 0.130 4.088 3.960 -0.003 0.000 0.275 188 G HA3 0.130 4.088 3.960 -0.003 0.000 0.275 188 G C -0.223 174.625 174.900 -0.086 0.000 1.196 188 G CA -0.476 44.604 45.100 -0.034 0.000 0.908 188 G HN 0.760 nan 8.290 nan 0.000 0.524 189 D N -0.549 119.772 120.400 -0.132 0.000 2.262 189 D HA 0.014 4.652 4.640 -0.003 0.000 0.212 189 D C -0.088 175.888 176.300 -0.540 0.000 0.964 189 D CA 1.086 54.861 54.000 -0.375 0.000 0.875 189 D CB 0.378 40.855 40.800 -0.538 0.000 0.996 189 D HN 0.273 nan 8.370 nan 0.000 0.497 190 F N 1.467 121.458 119.950 0.068 0.000 2.434 190 F HA 0.333 4.859 4.527 -0.002 0.000 0.367 190 F C -0.345 175.498 175.800 0.071 0.000 1.093 190 F CA -0.834 57.210 58.000 0.074 0.000 1.085 190 F CB 1.706 40.776 39.000 0.116 0.000 1.322 190 F HN -0.406 nan 8.300 nan 0.000 0.452 191 V N 2.327 122.320 119.914 0.132 0.000 2.487 191 V HA 0.454 4.573 4.120 -0.003 0.000 0.298 191 V C 0.815 176.871 176.094 -0.063 0.000 1.028 191 V CA -0.502 61.824 62.300 0.042 0.000 0.860 191 V CB 1.421 33.251 31.823 0.011 0.000 0.991 191 V HN 0.877 nan 8.190 nan 0.000 0.427 192 G N 3.794 112.494 108.800 -0.167 0.000 2.434 192 G HA2 0.011 3.969 3.960 -0.003 0.000 0.214 192 G HA3 0.011 3.969 3.960 -0.003 0.000 0.214 192 G C 0.083 174.561 174.900 -0.703 0.000 1.202 192 G CA 0.890 45.691 45.100 -0.499 0.000 0.788 192 G HN 0.468 nan 8.290 nan 0.000 0.539 193 F N -0.743 119.170 119.950 -0.062 0.000 2.578 193 F HA 0.579 5.104 4.527 -0.003 0.000 0.311 193 F C -0.003 175.734 175.800 -0.105 0.000 1.094 193 F CA -0.991 56.964 58.000 -0.074 0.000 0.923 193 F CB 2.424 41.368 39.000 -0.093 0.000 1.230 193 F HN -0.010 nan 8.300 nan 0.000 0.450 194 S N 4.148 119.869 115.700 0.036 0.000 2.457 194 S HA 0.813 5.282 4.470 -0.003 0.000 0.289 194 S C -0.649 173.801 174.600 -0.251 0.000 1.163 194 S CA -0.471 57.654 58.200 -0.125 0.000 1.078 194 S CB 0.131 63.221 63.200 -0.185 0.000 0.987 194 S HN 0.584 nan 8.310 nan 0.000 0.482 195 I N 1.999 122.429 120.570 -0.235 0.000 2.892 195 I HA 0.675 4.844 4.170 -0.003 0.000 0.306 195 I C 0.002 175.980 176.117 -0.232 0.000 1.078 195 I CA -1.193 59.955 61.300 -0.253 0.000 1.032 195 I CB 1.786 39.660 38.000 -0.211 0.000 1.229 195 I HN 0.696 nan 8.210 nan 0.000 0.435 196 E N 1.799 121.877 120.200 -0.204 0.000 2.421 196 E HA 0.028 4.377 4.350 -0.003 0.000 0.253 196 E C -0.718 175.841 176.600 -0.069 0.000 1.277 196 E CA -0.502 55.826 56.400 -0.121 0.000 0.968 196 E CB 0.440 30.087 29.700 -0.089 0.000 1.040 196 E HN 0.659 nan 8.360 nan 0.000 0.512 197 D N 0.986 121.374 120.400 -0.020 0.000 2.551 197 D HA 0.139 4.777 4.640 -0.003 0.000 0.223 197 D C -0.996 175.330 176.300 0.042 0.000 1.144 197 D CA -0.241 53.767 54.000 0.013 0.000 1.025 197 D CB -0.263 40.556 40.800 0.032 0.000 1.085 197 D HN 0.429 nan 8.370 nan 0.000 0.506 198 V N 0.230 120.163 119.914 0.031 0.000 3.007 198 V HA 0.525 4.643 4.120 -0.003 0.000 0.311 198 V C -0.557 175.574 176.094 0.060 0.000 1.120 198 V CA -1.281 61.060 62.300 0.068 0.000 0.980 198 V CB 2.049 33.924 31.823 0.087 0.000 1.033 198 V HN 0.330 nan 8.190 nan 0.000 0.429 199 W N 5.979 127.237 121.300 -0.069 0.000 2.358 199 W HA 0.603 5.261 4.660 -0.003 0.000 0.307 199 W C -0.327 176.120 176.519 -0.120 0.000 1.203 199 W CA -0.613 56.679 57.345 -0.089 0.000 1.279 199 W CB 1.222 30.640 29.460 -0.070 0.000 1.264 199 W HN 0.867 nan 8.180 nan 0.000 0.474 200 I N 5.565 125.848 120.570 -0.478 0.000 2.499 200 I HA 0.673 4.841 4.170 -0.003 0.000 0.296 200 I C -0.301 175.646 176.117 -0.284 0.000 0.992 200 I CA -0.776 60.297 61.300 -0.378 0.000 1.297 200 I CB 1.369 39.038 38.000 -0.550 0.000 1.410 200 I HN 0.130 nan 8.210 nan 0.000 0.507 201 V N 1.312 121.179 119.914 -0.079 0.000 3.114 201 V HA 1.056 5.175 4.120 -0.003 0.000 0.308 201 V C -0.022 176.171 176.094 0.165 0.000 1.168 201 V CA -0.060 62.292 62.300 0.088 0.000 1.015 201 V CB 0.793 32.592 31.823 -0.039 0.000 1.050 201 V HN 1.707 nan 8.190 nan 0.000 0.433 202 G N -0.017 108.970 108.800 0.310 0.000 2.663 202 G HA2 0.174 4.132 3.960 -0.003 0.000 0.686 202 G HA3 0.174 4.132 3.960 -0.003 0.000 0.686 202 G C -0.012 175.031 174.900 0.238 0.000 1.246 202 G CA -0.079 45.242 45.100 0.368 0.000 0.795 202 G HN 2.362 nan 8.290 nan 0.000 0.627 203 C N -0.386 118.967 119.300 0.089 0.000 4.056 203 C HA -0.165 4.293 4.460 -0.003 0.000 0.302 203 C C 2.269 177.175 174.990 -0.140 0.000 1.356 203 C CA 0.748 59.748 59.018 -0.030 0.000 2.074 203 C CB -2.605 25.128 27.740 -0.012 0.000 1.328 203 C HN 2.430 nan 8.230 nan 0.000 0.684 204 C N -4.688 114.560 119.300 -0.087 0.000 5.716 204 C HA -0.228 4.230 4.460 -0.003 0.000 0.276 204 C C 0.614 175.492 174.990 -0.187 0.000 1.974 204 C CA 1.066 59.990 59.018 -0.156 0.000 1.737 204 C CB -2.275 25.334 27.740 -0.220 0.000 2.710 204 C HN 0.804 nan 8.230 nan 0.000 0.494 205 Y N 3.554 123.879 120.300 0.041 0.000 2.537 205 Y HA 0.396 4.945 4.550 -0.002 0.000 0.339 205 Y C 0.800 176.773 175.900 0.121 0.000 1.066 205 Y CA 0.669 58.775 58.100 0.011 0.000 1.357 205 Y CB 0.346 38.754 38.460 -0.087 0.000 1.175 205 Y HN 0.458 nan 8.280 nan 0.000 0.525 206 D N 2.568 123.139 120.400 0.285 0.000 2.326 206 D HA 0.248 4.887 4.640 -0.003 0.000 0.248 206 D C -1.521 175.111 176.300 0.553 0.000 1.001 206 D CA -0.727 53.477 54.000 0.340 0.000 0.961 206 D CB 2.056 42.971 40.800 0.192 0.000 1.183 206 D HN 0.342 nan 8.370 nan 0.000 0.502 207 F N 1.172 121.337 119.950 0.357 0.000 2.434 207 F HA 0.259 4.785 4.527 -0.003 0.000 0.355 207 F C -0.121 175.755 175.800 0.127 0.000 1.115 207 F CA -0.802 57.390 58.000 0.320 0.000 1.010 207 F CB 0.151 39.374 39.000 0.372 0.000 1.234 207 F HN 0.299 nan 8.300 nan 0.000 0.439 208 N N 5.068 123.648 118.700 -0.200 0.000 2.714 208 N HA -0.235 4.503 4.740 -0.003 0.000 0.252 208 N C 0.032 175.492 175.510 -0.084 0.000 1.014 208 N CA 1.444 54.385 53.050 -0.182 0.000 0.735 208 N CB -0.674 37.638 38.487 -0.291 0.000 0.924 208 N HN 0.807 nan 8.380 nan 0.000 0.540 209 E N -4.906 115.279 120.200 -0.025 0.000 4.028 209 E HA -0.262 4.087 4.350 -0.003 0.000 0.343 209 E C 0.260 176.794 176.600 -0.111 0.000 0.700 209 E CA 1.241 57.619 56.400 -0.037 0.000 1.288 209 E CB -1.308 28.366 29.700 -0.043 0.000 1.677 209 E HN 0.605 nan 8.360 nan 0.000 0.424 210 M N -0.418 119.050 119.600 -0.221 0.000 2.314 210 M HA 0.500 4.979 4.480 -0.003 0.000 0.342 210 M C 0.351 176.437 176.300 -0.356 0.000 1.171 210 M CA -0.038 54.914 55.300 -0.581 0.000 1.098 210 M CB 0.267 32.076 32.600 -1.318 0.000 1.559 210 M HN 0.188 nan 8.290 nan 0.000 0.459 211 F N 0.109 120.010 119.950 -0.082 0.000 2.411 211 F HA -0.315 4.210 4.527 -0.002 0.000 0.393 211 F C 1.321 177.186 175.800 0.109 0.000 0.576 211 F CA 0.664 58.678 58.000 0.025 0.000 1.609 211 F CB -1.269 37.749 39.000 0.030 0.000 2.186 211 F HN 0.703 nan 8.300 nan 0.000 0.274 212 R N 1.323 121.926 120.500 0.173 0.000 2.096 212 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 212 R C 1.785 178.163 176.300 0.130 0.000 1.127 212 R CA 1.823 58.000 56.100 0.129 0.000 0.968 212 R CB -0.436 29.897 30.300 0.055 0.000 0.861 212 R HN 0.644 nan 8.270 nan 0.000 0.440 213 D N -0.151 120.345 120.400 0.160 0.000 2.355 213 D HA -0.111 4.527 4.640 -0.003 0.000 0.218 213 D C 0.511 176.934 176.300 0.205 0.000 1.004 213 D CA -0.066 54.025 54.000 0.151 0.000 0.880 213 D CB -0.148 40.742 40.800 0.150 0.000 0.911 213 D HN -0.022 nan 8.370 nan 0.000 0.528 214 F N 2.773 122.786 119.950 0.104 0.000 2.563 214 F HA 0.051 4.577 4.527 -0.003 0.000 0.363 214 F C 1.004 176.765 175.800 -0.065 0.000 1.123 214 F CA -0.547 57.480 58.000 0.045 0.000 1.307 214 F CB 0.917 39.969 39.000 0.087 0.000 1.115 214 F HN -0.304 nan 8.300 nan 0.000 0.592 215 D N 2.257 122.120 120.400 -0.894 0.000 2.317 215 D HA -0.072 4.566 4.640 -0.003 0.000 0.211 215 D C 0.266 175.870 176.300 -1.161 0.000 0.966 215 D CA 1.122 54.559 54.000 -0.939 0.000 0.876 215 D CB -0.085 40.110 40.800 -1.008 0.000 0.927 215 D HN 0.425 nan 8.370 nan 0.000 0.519 216 H N -0.800 117.667 119.070 -1.006 0.000 2.731 216 H HA 0.380 4.935 4.556 -0.003 0.000 0.368 216 H C -0.314 174.855 175.328 -0.265 0.000 1.168 216 H CA -0.802 54.863 56.048 -0.639 0.000 1.181 216 H CB 1.797 31.084 29.762 -0.792 0.000 1.743 216 H HN -0.323 nan 8.280 nan 0.000 0.547 217 V N 1.814 121.707 119.914 -0.035 0.000 2.368 217 V HA 0.432 4.550 4.120 -0.003 0.000 0.266 217 V C 0.607 176.714 176.094 0.022 0.000 1.045 217 V CA -0.328 61.984 62.300 0.021 0.000 0.899 217 V CB 0.285 32.076 31.823 -0.054 0.000 1.006 217 V HN 0.870 nan 8.190 nan 0.000 0.470 218 A N 5.000 127.856 122.820 0.061 0.000 2.312 218 A HA 0.948 5.266 4.320 -0.003 0.000 0.310 218 A C -0.220 177.326 177.584 -0.063 0.000 1.139 218 A CA -0.547 51.498 52.037 0.014 0.000 0.886 218 A CB 1.793 20.804 19.000 0.018 0.000 1.350 218 A HN 1.098 nan 8.150 nan 0.000 0.479 219 V N -1.451 118.399 119.914 -0.106 0.000 2.617 219 V HA 0.646 4.764 4.120 -0.003 0.000 0.298 219 V C 0.022 176.017 176.094 -0.165 0.000 1.048 219 V CA -0.835 61.392 62.300 -0.121 0.000 0.964 219 V CB 1.044 32.772 31.823 -0.159 0.000 1.004 219 V HN 0.881 nan 8.190 nan 0.000 0.466 220 L N 4.908 126.068 121.223 -0.105 0.000 2.500 220 L HA 0.383 4.721 4.340 -0.003 0.000 0.272 220 L C 0.847 177.618 176.870 -0.165 0.000 1.149 220 L CA 0.997 55.740 54.840 -0.162 0.000 0.897 220 L CB 0.369 42.364 42.059 -0.106 0.000 1.178 220 L HN 1.143 nan 8.230 nan 0.000 0.473 221 S N 2.103 117.705 115.700 -0.163 0.000 2.669 221 S HA 0.275 4.743 4.470 -0.003 0.000 0.270 221 S C 0.753 175.306 174.600 -0.078 0.000 1.225 221 S CA -0.560 57.575 58.200 -0.108 0.000 0.991 221 S CB 0.953 64.108 63.200 -0.075 0.000 0.987 221 S HN 0.671 nan 8.310 nan 0.000 0.552 222 D N 1.266 121.633 120.400 -0.054 0.000 2.144 222 D HA -0.029 4.609 4.640 -0.003 0.000 0.199 222 D C 2.183 178.489 176.300 0.010 0.000 0.984 222 D CA 1.750 55.729 54.000 -0.035 0.000 0.834 222 D CB -0.843 39.940 40.800 -0.028 0.000 0.955 222 D HN 0.698 nan 8.370 nan 0.000 0.465 223 A N 0.992 123.844 122.820 0.054 0.000 1.902 223 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 223 A C 2.313 180.051 177.584 0.256 0.000 1.181 223 A CA 2.213 54.337 52.037 0.145 0.000 0.623 223 A CB -0.691 18.400 19.000 0.153 0.000 0.818 223 A HN 0.239 nan 8.150 nan 0.000 0.443 224 A N -0.323 122.667 122.820 0.283 0.000 1.877 224 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 224 A C 2.272 179.963 177.584 0.178 0.000 1.186 224 A CA 1.736 53.964 52.037 0.318 0.000 0.620 224 A CB -0.527 18.589 19.000 0.194 0.000 0.822 224 A HN 0.555 nan 8.150 nan 0.000 0.443 225 R N -0.091 120.386 120.500 -0.039 0.000 2.073 225 R HA -0.182 4.156 4.340 -0.003 0.000 0.234 225 R C 2.289 178.639 176.300 0.084 0.000 1.134 225 R CA 2.028 58.065 56.100 -0.104 0.000 0.952 225 R CB -0.294 29.894 30.300 -0.187 0.000 0.850 225 R HN 0.530 nan 8.270 nan 0.000 0.433 226 K N 0.406 120.828 120.400 0.036 0.000 2.057 226 K HA -0.216 4.103 4.320 -0.003 0.000 0.207 226 K C 2.079 178.658 176.600 -0.035 0.000 1.049 226 K CA 1.845 58.143 56.287 0.018 0.000 0.931 226 K CB -0.026 32.480 32.500 0.010 0.000 0.714 226 K HN -0.062 nan 8.250 nan 0.000 0.440 227 K N -0.148 120.175 120.400 -0.128 0.000 2.062 227 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 227 K C 1.159 177.422 176.600 -0.562 0.000 1.051 227 K CA 1.542 57.558 56.287 -0.453 0.000 0.941 227 K CB 0.001 32.011 32.500 -0.817 0.000 0.719 227 K HN 0.202 nan 8.250 nan 0.000 0.440 228 F N 1.222 121.224 119.950 0.086 0.000 2.682 228 F HA 0.197 4.722 4.527 -0.003 0.000 0.308 228 F C 0.184 176.085 175.800 0.168 0.000 1.093 228 F CA -0.747 57.322 58.000 0.114 0.000 1.244 228 F CB 0.129 39.220 39.000 0.151 0.000 1.052 228 F HN -0.001 nan 8.300 nan 0.000 0.573 229 E N 1.504 121.926 120.200 0.370 0.000 2.408 229 E HA 0.236 4.584 4.350 -0.003 0.000 0.259 229 E C -0.329 176.294 176.600 0.039 0.000 1.110 229 E CA -0.158 56.364 56.400 0.203 0.000 0.929 229 E CB 0.955 30.807 29.700 0.253 0.000 0.971 229 E HN -0.070 nan 8.360 nan 0.000 0.438 230 K N 0.000 120.378 120.400 -0.036 0.000 2.780 230 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 230 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 230 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543