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 2xt4_1_A DATA FIRST_RESID 9 DATA SEQUENCE KDYCGESFVS EDRSGQSLES IRFEDCTFRQ CNFTEAELNR CKFRECEFVD DATA SEQUENCE CNLSLISIPQ TSFMEVRFVD CKMLGVNWTS AQXXXXXXAG ALSFERCILN DATA SEQUENCE DSLFYGLYLA GVKMVECRIH DANFTEADCE DADFTQSDLK GSTFHNTKLT DATA SEQUENCE GASFIDAVNY HIDIFHNDIK RARFSLPEAA SLLNSLDIEL S 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.398 176.600 -0.337 0.000 0.988 9 K CA 0.000 56.143 56.287 -0.241 0.000 0.838 9 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 10 D N -0.273 119.828 120.400 -0.498 0.000 2.498 10 D HA 0.708 5.198 4.640 -0.250 0.000 0.247 10 D C -1.240 174.717 176.300 -0.573 0.000 1.070 10 D CA -0.258 53.505 54.000 -0.395 0.000 0.842 10 D CB 1.146 41.808 40.800 -0.231 0.000 1.361 10 D HN 0.296 nan 8.370 nan 0.000 0.484 11 Y N 0.422 120.638 120.300 -0.140 0.000 2.346 11 Y HA 0.415 4.816 4.550 -0.249 0.000 0.332 11 Y C -0.426 175.502 175.900 0.046 0.000 0.985 11 Y CA -1.011 57.086 58.100 -0.004 0.000 1.112 11 Y CB 1.848 40.385 38.460 0.128 0.000 1.170 11 Y HN 0.325 nan 8.280 nan 0.000 0.447 12 C N 2.476 121.862 119.300 0.144 0.000 2.455 12 C HA 0.722 5.032 4.460 -0.250 0.000 0.320 12 C C 1.020 176.033 174.990 0.037 0.000 1.226 12 C CA 0.292 59.360 59.018 0.084 0.000 1.569 12 C CB 0.115 27.873 27.740 0.030 0.000 2.200 12 C HN 1.208 nan 8.230 nan 0.000 0.491 13 G N 4.981 113.784 108.800 0.005 0.000 2.323 13 G HA2 -0.137 3.673 3.960 -0.250 0.000 0.292 13 G HA3 -0.137 3.673 3.960 -0.250 0.000 0.292 13 G C -0.265 174.552 174.900 -0.137 0.000 1.040 13 G CA 0.438 45.503 45.100 -0.059 0.000 0.942 13 G HN 0.859 nan 8.290 nan 0.000 0.506 14 E N -0.153 119.902 120.200 -0.241 0.000 2.212 14 E HA 0.604 4.804 4.350 -0.250 0.000 0.270 14 E C 0.071 176.263 176.600 -0.680 0.000 0.956 14 E CA -0.244 55.864 56.400 -0.487 0.000 0.825 14 E CB 1.858 31.132 29.700 -0.710 0.000 1.167 14 E HN 0.584 nan 8.360 nan 0.000 0.400 15 S N 1.019 116.331 115.700 -0.645 0.000 2.498 15 S HA 0.607 4.927 4.470 -0.250 0.000 0.317 15 S C -0.751 173.495 174.600 -0.590 0.000 1.090 15 S CA -0.811 57.055 58.200 -0.557 0.000 1.089 15 S CB 0.112 63.136 63.200 -0.292 0.000 0.997 15 S HN 0.269 nan 8.310 nan 0.000 0.470 16 F N 1.917 121.685 119.950 -0.304 0.000 2.427 16 F HA 0.633 5.012 4.527 -0.247 0.000 0.346 16 F C -0.158 175.591 175.800 -0.086 0.000 1.120 16 F CA -1.046 56.852 58.000 -0.169 0.000 1.033 16 F CB 1.871 40.780 39.000 -0.151 0.000 1.126 16 F HN 0.386 nan 8.300 nan 0.000 0.462 17 V N 1.885 121.887 119.914 0.146 0.000 2.531 17 V HA 0.296 4.266 4.120 -0.250 0.000 0.301 17 V C -0.135 176.000 176.094 0.068 0.000 1.034 17 V CA -1.411 60.934 62.300 0.075 0.000 0.865 17 V CB 1.588 33.427 31.823 0.027 0.000 0.995 17 V HN 0.836 nan 8.190 nan 0.000 0.424 18 S N 2.310 118.034 115.700 0.041 0.000 3.462 18 S HA -0.171 4.149 4.470 -0.250 0.000 0.370 18 S C 0.237 174.837 174.600 0.001 0.000 1.028 18 S CA 0.820 59.026 58.200 0.009 0.000 1.119 18 S CB -1.387 61.819 63.200 0.010 0.000 0.906 18 S HN 0.840 nan 8.310 nan 0.000 0.471 19 E N 1.515 121.717 120.200 0.003 0.000 2.313 19 E HA 0.317 4.518 4.350 -0.250 0.000 0.276 19 E C -0.032 176.505 176.600 -0.105 0.000 1.031 19 E CA -0.403 55.989 56.400 -0.013 0.000 0.857 19 E CB 0.651 30.369 29.700 0.029 0.000 1.040 19 E HN 0.324 nan 8.360 nan 0.000 0.408 20 D N 2.058 122.424 120.400 -0.057 0.000 2.381 20 D HA 0.166 4.656 4.640 -0.250 0.000 0.235 20 D C -0.216 176.086 176.300 0.003 0.000 1.068 20 D CA -0.548 53.410 54.000 -0.070 0.000 0.832 20 D CB 0.508 41.286 40.800 -0.036 0.000 1.101 20 D HN 0.072 nan 8.370 nan 0.000 0.515 21 R N 1.994 122.521 120.500 0.045 0.000 2.659 21 R HA 0.149 4.339 4.340 -0.250 0.000 0.418 21 R C -0.078 176.316 176.300 0.157 0.000 1.076 21 R CA -0.352 55.846 56.100 0.163 0.000 1.093 21 R CB -0.164 30.341 30.300 0.341 0.000 1.400 21 R HN 0.437 nan 8.270 nan 0.000 0.583 22 S N -0.393 115.356 115.700 0.082 0.000 2.563 22 S HA 0.215 4.535 4.470 -0.250 0.000 0.294 22 S C 1.268 175.905 174.600 0.062 0.000 1.279 22 S CA 0.547 58.790 58.200 0.070 0.000 1.069 22 S CB 0.794 64.011 63.200 0.028 0.000 0.828 22 S HN 0.562 nan 8.310 nan 0.000 0.497 23 G N 2.123 110.958 108.800 0.059 0.000 2.168 23 G HA2 -0.242 3.568 3.960 -0.250 0.000 0.257 23 G HA3 -0.242 3.568 3.960 -0.250 0.000 0.257 23 G C -0.164 174.760 174.900 0.039 0.000 0.997 23 G CA 0.454 45.576 45.100 0.037 0.000 0.708 23 G HN 0.860 nan 8.290 nan 0.000 0.520 24 Q N -0.294 119.540 119.800 0.058 0.000 2.248 24 Q HA 0.667 4.857 4.340 -0.250 0.000 0.263 24 Q C -0.472 175.554 176.000 0.045 0.000 1.007 24 Q CA -0.595 55.239 55.803 0.051 0.000 0.877 24 Q CB 1.833 30.610 28.738 0.065 0.000 1.315 24 Q HN 0.174 nan 8.270 nan 0.000 0.454 25 S N 1.395 117.114 115.700 0.032 0.000 2.442 25 S HA 0.487 4.807 4.470 -0.250 0.000 0.297 25 S C -0.940 173.675 174.600 0.026 0.000 1.131 25 S CA -0.564 57.649 58.200 0.023 0.000 1.092 25 S CB 0.447 63.655 63.200 0.013 0.000 0.998 25 S HN 0.249 nan 8.310 nan 0.000 0.478 26 L N 2.984 124.221 121.223 0.023 0.000 2.346 26 L HA 0.615 4.806 4.340 -0.250 0.000 0.276 26 L C -0.203 176.671 176.870 0.006 0.000 1.006 26 L CA -0.448 54.406 54.840 0.023 0.000 0.817 26 L CB 1.662 43.745 42.059 0.040 0.000 1.272 26 L HN 0.575 nan 8.230 nan 0.000 0.421 27 E N 1.092 121.289 120.200 -0.005 0.000 2.182 27 E HA 0.526 4.726 4.350 -0.250 0.000 0.258 27 E C -0.601 175.975 176.600 -0.040 0.000 0.879 27 E CA -0.313 56.076 56.400 -0.018 0.000 0.754 27 E CB 0.895 30.588 29.700 -0.012 0.000 1.162 27 E HN 0.485 nan 8.360 nan 0.000 0.419 28 S N 3.316 118.984 115.700 -0.052 0.000 3.608 28 S HA -0.199 4.122 4.470 -0.250 0.000 0.382 28 S C 0.031 174.563 174.600 -0.113 0.000 0.945 28 S CA 0.673 58.828 58.200 -0.074 0.000 1.256 28 S CB -1.752 61.414 63.200 -0.057 0.000 0.913 28 S HN 0.567 nan 8.310 nan 0.000 0.518 29 I N 0.911 121.384 120.570 -0.160 0.000 2.404 29 I HA 0.460 4.480 4.170 -0.250 0.000 0.293 29 I C 0.458 176.327 176.117 -0.413 0.000 0.992 29 I CA -0.678 60.459 61.300 -0.271 0.000 1.149 29 I CB 1.732 39.554 38.000 -0.298 0.000 1.315 29 I HN 0.094 nan 8.210 nan 0.000 0.446 30 R N 5.273 125.526 120.500 -0.412 0.000 2.295 30 R HA 0.567 4.757 4.340 -0.250 0.000 0.324 30 R C -1.513 174.562 176.300 -0.375 0.000 0.968 30 R CA -0.333 55.567 56.100 -0.334 0.000 0.837 30 R CB 1.236 31.432 30.300 -0.174 0.000 1.133 30 R HN 0.337 nan 8.270 nan 0.000 0.450 31 F N 1.061 120.938 119.950 -0.121 0.000 2.458 31 F HA 0.393 4.767 4.527 -0.254 0.000 0.336 31 F C 0.300 176.166 175.800 0.110 0.000 1.114 31 F CA -0.673 57.375 58.000 0.080 0.000 0.987 31 F CB 1.950 41.061 39.000 0.184 0.000 1.130 31 F HN 0.358 nan 8.300 nan 0.000 0.458 32 E N 1.801 122.182 120.200 0.302 0.000 2.256 32 E HA 0.273 4.473 4.350 -0.250 0.000 0.268 32 E C -1.112 175.587 176.600 0.165 0.000 0.877 32 E CA -0.506 56.016 56.400 0.202 0.000 0.757 32 E CB 1.329 31.099 29.700 0.116 0.000 1.183 32 E HN 0.651 nan 8.360 nan 0.000 0.418 33 D N 2.167 122.647 120.400 0.134 0.000 2.775 33 D HA -0.160 4.330 4.640 -0.250 0.000 0.235 33 D C -1.678 174.622 176.300 -0.001 0.000 1.120 33 D CA 0.595 54.629 54.000 0.057 0.000 0.708 33 D CB -1.383 39.437 40.800 0.033 0.000 1.084 33 D HN 0.334 nan 8.370 nan 0.000 0.434 34 C N 0.189 119.492 119.300 0.004 0.000 2.456 34 C HA 0.754 5.065 4.460 -0.250 0.000 0.325 34 C C 0.550 175.294 174.990 -0.409 0.000 1.217 34 C CA -0.538 58.347 59.018 -0.221 0.000 1.687 34 C CB 1.778 29.441 27.740 -0.129 0.000 2.270 34 C HN 0.398 nan 8.230 nan 0.000 0.499 35 T N 2.619 116.822 114.554 -0.586 0.000 2.824 35 T HA 0.628 4.828 4.350 -0.250 0.000 0.280 35 T C -0.944 173.295 174.700 -0.769 0.000 0.995 35 T CA 0.018 61.826 62.100 -0.486 0.000 1.009 35 T CB 0.375 69.080 68.868 -0.272 0.000 0.955 35 T HN 0.408 nan 8.240 nan 0.000 0.452 36 F N 3.009 122.808 119.950 -0.251 0.000 2.460 36 F HA 0.551 4.938 4.527 -0.233 0.000 0.341 36 F C 0.519 176.304 175.800 -0.024 0.000 1.130 36 F CA -1.240 56.688 58.000 -0.120 0.000 0.962 36 F CB 1.247 40.079 39.000 -0.280 0.000 1.171 36 F HN 0.044 nan 8.300 nan 0.000 0.436 37 R N 2.568 123.157 120.500 0.148 0.000 2.439 37 R HA 0.315 4.505 4.340 -0.250 0.000 0.310 37 R C -0.226 176.126 176.300 0.087 0.000 0.955 37 R CA -0.826 55.334 56.100 0.100 0.000 0.853 37 R CB 1.464 31.789 30.300 0.042 0.000 1.171 37 R HN 0.794 nan 8.270 nan 0.000 0.449 38 Q N 0.228 120.074 119.800 0.078 0.000 2.434 38 Q HA -0.219 3.971 4.340 -0.250 0.000 0.299 38 Q C -0.696 175.292 176.000 -0.021 0.000 1.286 38 Q CA 0.711 56.533 55.803 0.033 0.000 0.872 38 Q CB -1.521 27.231 28.738 0.023 0.000 1.193 38 Q HN 0.572 nan 8.270 nan 0.000 0.466 39 C N 1.271 120.538 119.300 -0.056 0.000 2.350 39 C HA 0.389 4.699 4.460 -0.250 0.000 0.348 39 C C 0.882 175.571 174.990 -0.502 0.000 1.260 39 C CA -0.845 57.997 59.018 -0.293 0.000 1.966 39 C CB 0.960 28.496 27.740 -0.339 0.000 2.380 39 C HN 0.368 nan 8.230 nan 0.000 0.535 40 N N 1.746 120.134 118.700 -0.520 0.000 2.426 40 N HA 0.371 4.961 4.740 -0.250 0.000 0.257 40 N C -0.746 174.456 175.510 -0.514 0.000 1.002 40 N CA -0.263 52.553 53.050 -0.391 0.000 0.942 40 N CB 0.412 38.797 38.487 -0.170 0.000 1.112 40 N HN 0.526 nan 8.380 nan 0.000 0.499 41 F N 0.394 120.364 119.950 0.033 0.000 2.764 41 F HA 0.216 4.593 4.527 -0.250 0.000 0.310 41 F C 0.853 176.648 175.800 -0.009 0.000 1.124 41 F CA -0.500 57.508 58.000 0.013 0.000 1.252 41 F CB -0.336 38.670 39.000 0.009 0.000 1.010 41 F HN 0.166 nan 8.300 nan 0.000 0.518 42 T N 1.692 116.307 114.554 0.101 0.000 2.800 42 T HA -0.050 4.150 4.350 -0.250 0.000 0.283 42 T C 0.813 175.543 174.700 0.049 0.000 0.999 42 T CA 0.695 62.827 62.100 0.053 0.000 1.176 42 T CB -0.117 68.763 68.868 0.020 0.000 0.973 42 T HN 0.511 nan 8.240 nan 0.000 0.519 43 E N -1.280 118.935 120.200 0.024 0.000 3.170 43 E HA -0.246 3.954 4.350 -0.250 0.000 0.284 43 E C 0.467 177.079 176.600 0.019 0.000 0.967 43 E CA 0.366 56.769 56.400 0.007 0.000 0.919 43 E CB -1.514 28.188 29.700 0.003 0.000 1.469 43 E HN 0.861 nan 8.360 nan 0.000 0.444 44 A N 1.064 123.913 122.820 0.048 0.000 2.296 44 A HA 0.416 4.586 4.320 -0.250 0.000 0.264 44 A C 0.221 177.811 177.584 0.009 0.000 1.097 44 A CA 0.033 52.103 52.037 0.055 0.000 0.811 44 A CB 0.681 19.751 19.000 0.117 0.000 1.072 44 A HN 0.229 nan 8.150 nan 0.000 0.495 45 E N 0.161 120.367 120.200 0.009 0.000 2.234 45 E HA 0.528 4.729 4.350 -0.250 0.000 0.266 45 E C -1.672 174.927 176.600 -0.001 0.000 0.877 45 E CA -0.409 55.986 56.400 -0.008 0.000 0.758 45 E CB 1.024 30.720 29.700 -0.007 0.000 1.170 45 E HN 0.558 nan 8.360 nan 0.000 0.415 46 L N 4.681 125.902 121.223 -0.004 0.000 2.506 46 L HA 0.366 4.556 4.340 -0.250 0.000 0.247 46 L C -0.434 176.440 176.870 0.007 0.000 1.141 46 L CA -0.901 53.951 54.840 0.020 0.000 0.973 46 L CB 0.272 42.376 42.059 0.074 0.000 1.319 46 L HN 0.338 nan 8.230 nan 0.000 0.455 47 N N 3.679 122.378 118.700 -0.003 0.000 2.438 47 N HA 0.040 4.630 4.740 -0.250 0.000 0.267 47 N C 0.575 176.075 175.510 -0.017 0.000 1.222 47 N CA 0.036 53.081 53.050 -0.009 0.000 0.930 47 N CB 0.644 39.126 38.487 -0.009 0.000 1.083 47 N HN 0.427 nan 8.380 nan 0.000 0.476 48 R N -0.533 119.957 120.500 -0.018 0.000 3.531 48 R HA -0.172 4.019 4.340 -0.250 0.000 0.280 48 R C -0.730 175.535 176.300 -0.058 0.000 1.130 48 R CA 0.364 56.446 56.100 -0.030 0.000 0.757 48 R CB -1.857 28.427 30.300 -0.027 0.000 1.218 48 R HN 0.607 nan 8.270 nan 0.000 0.454 49 C N -0.427 118.833 119.300 -0.068 0.000 2.325 49 C HA 0.646 4.957 4.460 -0.250 0.000 0.370 49 C C 0.485 175.356 174.990 -0.199 0.000 1.217 49 C CA -0.583 58.349 59.018 -0.145 0.000 2.254 49 C CB 1.694 29.362 27.740 -0.120 0.000 2.282 49 C HN 0.396 nan 8.230 nan 0.000 0.564 50 K N 0.424 120.610 120.400 -0.357 0.000 2.525 50 K HA 0.623 4.793 4.320 -0.250 0.000 0.254 50 K C -2.189 174.187 176.600 -0.374 0.000 0.934 50 K CA -0.302 55.833 56.287 -0.253 0.000 0.802 50 K CB 1.218 33.643 32.500 -0.125 0.000 1.295 50 K HN 0.634 nan 8.250 nan 0.000 0.433 51 F N 2.549 122.518 119.950 0.032 0.000 2.539 51 F HA 0.416 4.791 4.527 -0.253 0.000 0.328 51 F C -0.223 175.683 175.800 0.176 0.000 1.148 51 F CA -0.786 57.322 58.000 0.180 0.000 0.940 51 F CB 1.920 41.027 39.000 0.179 0.000 1.194 51 F HN 0.361 nan 8.300 nan 0.000 0.438 52 R N 2.856 123.564 120.500 0.347 0.000 2.476 52 R HA 0.417 4.607 4.340 -0.250 0.000 0.305 52 R C -0.630 175.806 176.300 0.227 0.000 0.965 52 R CA -0.306 55.940 56.100 0.243 0.000 0.867 52 R CB 0.749 31.144 30.300 0.158 0.000 1.176 52 R HN 0.615 nan 8.270 nan 0.000 0.447 53 E N 2.521 122.834 120.200 0.188 0.000 2.240 53 E HA -0.240 3.960 4.350 -0.250 0.000 0.194 53 E C -1.033 175.653 176.600 0.142 0.000 1.385 53 E CA 0.902 57.382 56.400 0.133 0.000 0.686 53 E CB -1.399 28.355 29.700 0.090 0.000 1.125 53 E HN 0.541 nan 8.360 nan 0.000 0.359 54 C N 0.530 119.939 119.300 0.181 0.000 2.561 54 C HA 0.556 4.866 4.460 -0.250 0.000 0.319 54 C C 0.507 175.551 174.990 0.090 0.000 1.198 54 C CA -0.620 58.514 59.018 0.194 0.000 1.665 54 C CB 1.870 29.869 27.740 0.432 0.000 2.258 54 C HN 0.586 nan 8.230 nan 0.000 0.493 55 E N 1.418 121.628 120.200 0.017 0.000 2.210 55 E HA 0.620 4.820 4.350 -0.250 0.000 0.266 55 E C -1.809 174.791 176.600 -0.001 0.000 0.883 55 E CA -0.304 56.096 56.400 0.000 0.000 0.761 55 E CB 0.920 30.612 29.700 -0.013 0.000 1.156 55 E HN 0.571 nan 8.360 nan 0.000 0.412 56 F N 3.231 123.129 119.950 -0.087 0.000 2.444 56 F HA 0.466 4.855 4.527 -0.231 0.000 0.342 56 F C -0.503 175.345 175.800 0.080 0.000 1.121 56 F CA -0.983 57.058 58.000 0.068 0.000 0.997 56 F CB 1.892 40.891 39.000 -0.001 0.000 1.130 56 F HN 0.156 nan 8.300 nan 0.000 0.454 57 V N 2.018 122.090 119.914 0.262 0.000 2.531 57 V HA 0.270 4.240 4.120 -0.250 0.000 0.301 57 V C -0.397 175.803 176.094 0.176 0.000 1.034 57 V CA -0.959 61.450 62.300 0.182 0.000 0.865 57 V CB 1.570 33.458 31.823 0.107 0.000 0.995 57 V HN 0.826 nan 8.190 nan 0.000 0.424 58 D N 2.478 122.972 120.400 0.156 0.000 2.697 58 D HA -0.206 4.284 4.640 -0.250 0.000 0.235 58 D C -0.441 175.932 176.300 0.121 0.000 1.167 58 D CA 0.703 54.773 54.000 0.118 0.000 0.656 58 D CB -0.888 39.961 40.800 0.080 0.000 1.025 58 D HN 0.621 nan 8.370 nan 0.000 0.419 59 C N 1.194 120.597 119.300 0.172 0.000 2.493 59 C HA 0.601 4.911 4.460 -0.250 0.000 0.326 59 C C 0.380 175.443 174.990 0.122 0.000 1.200 59 C CA -1.068 58.045 59.018 0.159 0.000 1.739 59 C CB 1.594 29.539 27.740 0.342 0.000 2.300 59 C HN 0.523 nan 8.230 nan 0.000 0.500 60 N N 1.810 120.538 118.700 0.047 0.000 2.457 60 N HA 0.455 5.045 4.740 -0.250 0.000 0.250 60 N C -0.572 174.985 175.510 0.078 0.000 0.982 60 N CA -0.231 52.844 53.050 0.042 0.000 0.941 60 N CB 0.630 39.118 38.487 0.002 0.000 1.120 60 N HN 0.588 nan 8.380 nan 0.000 0.505 61 L N 1.508 122.778 121.223 0.079 0.000 3.066 61 L HA 0.318 4.508 4.340 -0.250 0.000 0.265 61 L C 0.470 177.333 176.870 -0.012 0.000 1.232 61 L CA -0.178 54.705 54.840 0.071 0.000 1.031 61 L CB 0.188 42.247 42.059 0.001 0.000 1.379 61 L HN 0.287 nan 8.230 nan 0.000 0.563 62 S N 1.119 116.815 115.700 -0.006 0.000 2.537 62 S HA 0.246 4.567 4.470 -0.250 0.000 0.286 62 S C 1.154 175.729 174.600 -0.042 0.000 1.299 62 S CA -0.211 57.970 58.200 -0.032 0.000 1.067 62 S CB 0.313 63.501 63.200 -0.020 0.000 0.864 62 S HN 0.408 nan 8.310 nan 0.000 0.494 63 L N 0.621 121.801 121.223 -0.072 0.000 4.232 63 L HA -0.210 3.980 4.340 -0.250 0.000 0.415 63 L C 0.443 177.263 176.870 -0.083 0.000 1.168 63 L CA -0.088 54.705 54.840 -0.078 0.000 0.966 63 L CB -1.805 40.223 42.059 -0.051 0.000 2.052 63 L HN 0.631 nan 8.230 nan 0.000 0.887 64 I N 0.463 120.970 120.570 -0.104 0.000 2.752 64 I HA 0.103 4.123 4.170 -0.250 0.000 0.287 64 I C 0.988 177.008 176.117 -0.162 0.000 1.188 64 I CA 0.747 61.980 61.300 -0.112 0.000 1.427 64 I CB 1.266 39.188 38.000 -0.129 0.000 1.365 64 I HN 0.207 nan 8.210 nan 0.000 0.585 65 S N 7.500 123.129 115.700 -0.118 0.000 2.449 65 S HA 0.559 4.879 4.470 -0.250 0.000 0.310 65 S C -0.247 174.289 174.600 -0.107 0.000 1.096 65 S CA -0.812 57.316 58.200 -0.120 0.000 1.095 65 S CB 0.677 63.832 63.200 -0.075 0.000 1.007 65 S HN 0.498 nan 8.310 nan 0.000 0.474 66 I N 2.612 123.103 120.570 -0.132 0.000 2.976 66 I HA 0.458 4.479 4.170 -0.250 0.000 0.328 66 I C -2.647 173.449 176.117 -0.035 0.000 1.396 66 I CA -2.282 58.973 61.300 -0.074 0.000 0.869 66 I CB 1.024 38.965 38.000 -0.098 0.000 2.156 66 I HN 0.285 nan 8.210 nan 0.000 0.595 67 P HA 0.014 nan 4.420 nan 0.000 0.266 67 P C -0.230 177.076 177.300 0.010 0.000 1.215 67 P CA 0.633 63.728 63.100 -0.007 0.000 0.763 67 P CB 0.750 32.443 31.700 -0.012 0.000 0.806 68 Q N -0.932 118.885 119.800 0.029 0.000 2.478 68 Q HA -0.125 4.065 4.340 -0.250 0.000 0.286 68 Q C -0.323 175.694 176.000 0.030 0.000 1.299 68 Q CA 1.140 56.965 55.803 0.036 0.000 0.826 68 Q CB -2.949 25.800 28.738 0.019 0.000 1.199 68 Q HN 0.484 nan 8.270 nan 0.000 0.451 69 T N 0.481 115.062 114.554 0.044 0.000 2.932 69 T HA 0.661 4.861 4.350 -0.250 0.000 0.289 69 T C -0.074 174.625 174.700 -0.001 0.000 1.039 69 T CA 0.025 62.123 62.100 -0.003 0.000 1.024 69 T CB 1.867 70.723 68.868 -0.020 0.000 1.090 69 T HN 0.336 nan 8.240 nan 0.000 0.496 70 S N 1.212 116.836 115.700 -0.127 0.000 2.526 70 S HA 0.802 5.122 4.470 -0.250 0.000 0.293 70 S C -1.525 172.971 174.600 -0.173 0.000 1.092 70 S CA -0.756 57.428 58.200 -0.026 0.000 0.980 70 S CB 0.772 64.007 63.200 0.057 0.000 1.048 70 S HN 0.456 nan 8.310 nan 0.000 0.483 71 F N 2.069 122.227 119.950 0.347 0.000 2.577 71 F HA 0.622 4.983 4.527 -0.277 0.000 0.344 71 F C -0.429 175.531 175.800 0.267 0.000 1.145 71 F CA -0.614 57.598 58.000 0.354 0.000 0.996 71 F CB 2.101 41.341 39.000 0.399 0.000 1.248 71 F HN 0.474 nan 8.300 nan 0.000 0.447 72 M N 3.512 123.331 119.600 0.366 0.000 2.197 72 M HA 0.398 4.728 4.480 -0.250 0.000 0.301 72 M C -0.658 175.770 176.300 0.214 0.000 0.987 72 M CA -0.705 54.747 55.300 0.254 0.000 0.921 72 M CB 1.252 33.966 32.600 0.191 0.000 1.569 72 M HN 0.433 nan 8.290 nan 0.000 0.431 73 E N 1.430 121.726 120.200 0.159 0.000 2.393 73 E HA -0.106 4.094 4.350 -0.250 0.000 0.169 73 E C -1.392 175.279 176.600 0.118 0.000 1.591 73 E CA 0.339 56.804 56.400 0.109 0.000 0.661 73 E CB -1.588 28.168 29.700 0.093 0.000 1.097 73 E HN 0.437 nan 8.360 nan 0.000 0.356 74 V N 1.676 121.641 119.914 0.084 0.000 2.577 74 V HA 0.464 4.434 4.120 -0.250 0.000 0.303 74 V C 0.447 176.436 176.094 -0.175 0.000 1.042 74 V CA -0.764 61.540 62.300 0.006 0.000 0.872 74 V CB 2.255 34.151 31.823 0.122 0.000 0.998 74 V HN 0.360 nan 8.190 nan 0.000 0.423 75 R N 3.538 123.907 120.500 -0.219 0.000 2.338 75 R HA 0.656 4.846 4.340 -0.250 0.000 0.317 75 R C -1.742 174.347 176.300 -0.351 0.000 0.968 75 R CA -0.400 55.572 56.100 -0.213 0.000 0.849 75 R CB 0.999 31.251 30.300 -0.079 0.000 1.128 75 R HN 0.538 nan 8.270 nan 0.000 0.448 76 F N 3.877 123.729 119.950 -0.163 0.000 2.444 76 F HA 0.434 4.822 4.527 -0.232 0.000 0.342 76 F C -0.392 175.423 175.800 0.025 0.000 1.121 76 F CA -0.803 57.165 58.000 -0.053 0.000 0.997 76 F CB 2.087 40.981 39.000 -0.177 0.000 1.130 76 F HN 0.077 nan 8.300 nan 0.000 0.454 77 V N 2.829 122.882 119.914 0.230 0.000 2.531 77 V HA 0.298 4.268 4.120 -0.250 0.000 0.301 77 V C -0.723 175.472 176.094 0.168 0.000 1.034 77 V CA -1.130 61.268 62.300 0.164 0.000 0.865 77 V CB 1.592 33.479 31.823 0.107 0.000 0.995 77 V HN 0.788 nan 8.190 nan 0.000 0.424 78 D N 1.889 122.374 120.400 0.142 0.000 2.723 78 D HA -0.172 4.318 4.640 -0.250 0.000 0.236 78 D C -0.103 176.275 176.300 0.130 0.000 1.138 78 D CA 0.691 54.760 54.000 0.114 0.000 0.676 78 D CB -0.970 39.885 40.800 0.092 0.000 1.069 78 D HN 0.567 nan 8.370 nan 0.000 0.430 79 C N 0.679 120.076 119.300 0.160 0.000 2.411 79 C HA 0.371 4.681 4.460 -0.250 0.000 0.330 79 C C 0.873 175.921 174.990 0.097 0.000 1.224 79 C CA -0.937 58.177 59.018 0.161 0.000 1.770 79 C CB 1.666 29.555 27.740 0.249 0.000 2.297 79 C HN 0.055 nan 8.230 nan 0.000 0.507 80 K N 3.057 123.498 120.400 0.068 0.000 2.316 80 K HA 0.377 4.547 4.320 -0.250 0.000 0.289 80 K C -0.213 176.394 176.600 0.010 0.000 1.070 80 K CA 0.485 56.790 56.287 0.030 0.000 0.928 80 K CB 0.507 33.019 32.500 0.020 0.000 1.039 80 K HN 0.639 nan 8.250 nan 0.000 0.480 81 M N 4.685 124.277 119.600 -0.014 0.000 3.189 81 M HA 0.172 4.502 4.480 -0.250 0.000 0.365 81 M C -1.031 175.237 176.300 -0.054 0.000 1.447 81 M CA -0.571 54.701 55.300 -0.045 0.000 0.739 81 M CB 0.375 32.940 32.600 -0.059 0.000 1.411 81 M HN 0.277 nan 8.290 nan 0.000 0.494 82 L N 0.872 122.064 121.223 -0.052 0.000 2.439 82 L HA 0.434 4.624 4.340 -0.250 0.000 0.269 82 L C 1.487 178.309 176.870 -0.081 0.000 1.179 82 L CA 0.966 55.770 54.840 -0.059 0.000 0.828 82 L CB 0.579 42.612 42.059 -0.043 0.000 1.106 82 L HN 0.738 nan 8.230 nan 0.000 0.467 83 G N 2.283 111.028 108.800 -0.093 0.000 2.321 83 G HA2 -0.219 3.591 3.960 -0.250 0.000 0.287 83 G HA3 -0.219 3.591 3.960 -0.250 0.000 0.287 83 G C 0.078 174.888 174.900 -0.150 0.000 1.018 83 G CA 0.237 45.270 45.100 -0.112 0.000 0.855 83 G HN 0.384 nan 8.290 nan 0.000 0.507 84 V N 0.609 120.414 119.914 -0.181 0.000 2.583 84 V HA 0.321 4.291 4.120 -0.250 0.000 0.287 84 V C 0.639 176.548 176.094 -0.309 0.000 1.051 84 V CA -0.722 61.409 62.300 -0.280 0.000 1.010 84 V CB 1.692 33.291 31.823 -0.374 0.000 0.988 84 V HN 0.457 nan 8.190 nan 0.000 0.478 85 N N 3.716 122.224 118.700 -0.319 0.000 2.500 85 N HA 0.161 4.751 4.740 -0.250 0.000 0.236 85 N C -0.027 175.338 175.510 -0.242 0.000 1.022 85 N CA -0.336 52.573 53.050 -0.234 0.000 0.935 85 N CB 0.593 38.988 38.487 -0.154 0.000 1.147 85 N HN 0.683 nan 8.380 nan 0.000 0.512 86 W N 2.012 123.150 121.300 -0.270 0.000 3.290 86 W HA 0.142 4.755 4.660 -0.078 0.000 0.287 86 W C 1.874 178.394 176.519 0.001 0.000 1.288 86 W CA -0.138 57.127 57.345 -0.133 0.000 1.725 86 W CB 0.145 29.483 29.460 -0.204 0.000 1.103 86 W HN 0.414 nan 8.180 nan 0.000 0.670 87 T N -0.367 114.293 114.554 0.176 0.000 2.680 87 T HA -0.345 3.855 4.350 -0.250 0.000 0.268 87 T C 1.972 176.785 174.700 0.188 0.000 1.033 87 T CA 2.229 64.445 62.100 0.194 0.000 1.152 87 T CB -0.555 68.398 68.868 0.141 0.000 0.859 87 T HN 0.222 nan 8.240 nan 0.000 0.452 88 S N 0.860 116.642 115.700 0.138 0.000 2.406 88 S HA 0.271 4.591 4.470 -0.250 0.000 0.228 88 S C 1.151 175.859 174.600 0.179 0.000 1.020 88 S CA 0.524 58.798 58.200 0.125 0.000 0.965 88 S CB -0.480 62.759 63.200 0.066 0.000 0.798 88 S HN 0.600 nan 8.310 nan 0.000 0.488 89 A N 1.964 124.937 122.820 0.254 0.000 2.547 89 A HA 0.298 4.468 4.320 -0.250 0.000 0.233 89 A C 0.527 178.317 177.584 0.343 0.000 1.067 89 A CA 0.104 52.358 52.037 0.362 0.000 0.763 89 A CB 0.094 19.474 19.000 0.633 0.000 1.007 89 A HN 0.596 nan 8.150 nan 0.000 0.506 98 G N 0.415 109.374 108.800 0.265 0.000 2.731 98 G HA2 0.786 4.597 3.960 -0.250 0.000 0.298 98 G HA3 0.786 4.597 3.960 -0.250 0.000 0.298 98 G C 0.348 175.334 174.900 0.144 0.000 1.424 98 G CA 0.618 45.840 45.100 0.204 0.000 1.029 98 G HN 2.472 nan 8.290 nan 0.000 0.518 99 A N 1.061 123.931 122.820 0.083 0.000 2.312 99 A HA -0.160 4.010 4.320 -0.250 0.000 0.286 99 A C 0.275 177.872 177.584 0.021 0.000 1.425 99 A CA 0.750 52.808 52.037 0.034 0.000 0.748 99 A CB -1.757 17.267 19.000 0.042 0.000 1.126 99 A HN 1.004 nan 8.150 nan 0.000 0.368 100 L N 1.065 122.284 121.223 -0.007 0.000 2.312 100 L HA 0.576 4.766 4.340 -0.250 0.000 0.281 100 L C 0.827 177.605 176.870 -0.153 0.000 1.070 100 L CA 0.338 55.130 54.840 -0.080 0.000 0.805 100 L CB 1.764 43.773 42.059 -0.084 0.000 1.174 100 L HN 0.861 nan 8.230 nan 0.000 0.434 101 S N 2.473 118.027 115.700 -0.244 0.000 2.526 101 S HA 0.722 5.042 4.470 -0.250 0.000 0.293 101 S C -1.020 173.384 174.600 -0.325 0.000 1.092 101 S CA -0.678 57.407 58.200 -0.191 0.000 0.980 101 S CB 1.515 64.660 63.200 -0.091 0.000 1.048 101 S HN 0.301 nan 8.310 nan 0.000 0.483 102 F N 1.012 120.972 119.950 0.016 0.000 2.507 102 F HA 0.569 4.939 4.527 -0.262 0.000 0.328 102 F C 0.061 175.873 175.800 0.019 0.000 1.136 102 F CA -0.447 57.583 58.000 0.050 0.000 0.930 102 F CB 2.068 41.042 39.000 -0.043 0.000 1.166 102 F HN 0.843 nan 8.300 nan 0.000 0.436 103 E N 3.758 124.075 120.200 0.194 0.000 2.218 103 E HA 0.525 4.725 4.350 -0.250 0.000 0.263 103 E C -0.339 176.333 176.600 0.119 0.000 0.879 103 E CA -0.686 55.786 56.400 0.120 0.000 0.762 103 E CB 0.910 30.653 29.700 0.071 0.000 1.166 103 E HN 0.680 nan 8.360 nan 0.000 0.415 104 R N 1.568 122.124 120.500 0.094 0.000 3.422 104 R HA -0.166 4.024 4.340 -0.250 0.000 0.267 104 R C -0.786 175.567 176.300 0.089 0.000 1.074 104 R CA 0.749 56.895 56.100 0.077 0.000 0.718 104 R CB -2.919 27.420 30.300 0.065 0.000 1.157 104 R HN 0.516 nan 8.270 nan 0.000 0.440 105 C N 0.197 119.560 119.300 0.105 0.000 2.401 105 C HA 0.639 4.949 4.460 -0.250 0.000 0.356 105 C C 1.122 176.131 174.990 0.033 0.000 1.192 105 C CA -0.796 58.283 59.018 0.102 0.000 2.028 105 C CB 1.166 29.017 27.740 0.185 0.000 2.344 105 C HN 0.347 nan 8.230 nan 0.000 0.525 106 I N 2.424 123.000 120.570 0.010 0.000 2.328 106 I HA 0.228 4.249 4.170 -0.250 0.000 0.287 106 I C 0.069 176.157 176.117 -0.049 0.000 1.012 106 I CA 0.157 61.434 61.300 -0.039 0.000 1.195 106 I CB 0.633 38.609 38.000 -0.040 0.000 1.350 106 I HN 0.573 nan 8.210 nan 0.000 0.464 107 L N 4.852 126.034 121.223 -0.068 0.000 2.910 107 L HA 0.224 4.414 4.340 -0.250 0.000 0.252 107 L C 0.205 177.049 176.870 -0.042 0.000 1.195 107 L CA -0.373 54.431 54.840 -0.059 0.000 1.003 107 L CB -0.517 41.497 42.059 -0.075 0.000 1.328 107 L HN 0.565 nan 8.230 nan 0.000 0.540 108 N N 1.926 120.589 118.700 -0.062 0.000 2.219 108 N HA -0.115 4.476 4.740 -0.250 0.000 0.263 108 N C 0.338 175.823 175.510 -0.041 0.000 1.269 108 N CA 0.814 53.841 53.050 -0.038 0.000 0.831 108 N CB 0.095 38.558 38.487 -0.040 0.000 1.059 108 N HN 0.196 nan 8.380 nan 0.000 0.475 109 D N -1.032 119.347 120.400 -0.035 0.000 2.981 109 D HA -0.156 4.334 4.640 -0.250 0.000 0.223 109 D C -0.786 175.436 176.300 -0.130 0.000 1.151 109 D CA 0.794 54.754 54.000 -0.067 0.000 0.827 109 D CB -1.326 39.444 40.800 -0.050 0.000 1.101 109 D HN 0.385 nan 8.370 nan 0.000 0.426 110 S N -0.243 115.346 115.700 -0.185 0.000 2.632 110 S HA 0.572 4.892 4.470 -0.250 0.000 0.271 110 S C 0.721 175.025 174.600 -0.493 0.000 1.260 110 S CA -0.553 57.431 58.200 -0.359 0.000 1.010 110 S CB 1.578 64.467 63.200 -0.518 0.000 0.965 110 S HN 0.161 nan 8.310 nan 0.000 0.534 111 L N 2.495 123.404 121.223 -0.523 0.000 2.298 111 L HA 0.457 4.647 4.340 -0.250 0.000 0.284 111 L C -0.992 175.573 176.870 -0.510 0.000 1.013 111 L CA -0.232 54.375 54.840 -0.389 0.000 0.824 111 L CB 0.417 42.375 42.059 -0.168 0.000 1.221 111 L HN 0.682 nan 8.230 nan 0.000 0.418 112 F N 1.494 121.352 119.950 -0.154 0.000 2.855 112 F HA 0.199 4.613 4.527 -0.188 0.000 0.317 112 F C 0.387 176.188 175.800 0.002 0.000 1.169 112 F CA -0.734 57.197 58.000 -0.114 0.000 1.299 112 F CB -0.136 38.645 39.000 -0.364 0.000 0.962 112 F HN 0.311 nan 8.300 nan 0.000 0.506 113 Y N 1.584 121.926 120.300 0.071 0.000 2.865 113 Y HA 0.227 4.622 4.550 -0.259 0.000 0.338 113 Y C 1.530 177.512 175.900 0.135 0.000 1.269 113 Y CA 0.824 58.979 58.100 0.091 0.000 1.585 113 Y CB 0.376 38.866 38.460 0.049 0.000 1.224 113 Y HN 0.529 nan 8.280 nan 0.000 0.554 114 G N 4.578 113.073 108.800 -0.509 0.000 2.219 114 G HA2 -0.363 3.447 3.960 -0.250 0.000 0.271 114 G HA3 -0.363 3.447 3.960 -0.250 0.000 0.271 114 G C 0.013 174.928 174.900 0.024 0.000 0.991 114 G CA 0.401 45.340 45.100 -0.269 0.000 0.685 114 G HN 0.728 nan 8.290 nan 0.000 0.531 115 L N 0.104 121.395 121.223 0.113 0.000 2.416 115 L HA 0.562 4.752 4.340 -0.250 0.000 0.272 115 L C 0.562 177.547 176.870 0.193 0.000 1.161 115 L CA -1.252 53.708 54.840 0.200 0.000 0.845 115 L CB 0.308 42.527 42.059 0.267 0.000 1.119 115 L HN 0.216 nan 8.230 nan 0.000 0.464 116 Y N 5.787 126.151 120.300 0.107 0.000 2.587 116 Y HA 0.307 4.704 4.550 -0.253 0.000 0.344 116 Y C 0.084 176.027 175.900 0.072 0.000 1.061 116 Y CA 0.146 58.295 58.100 0.081 0.000 1.370 116 Y CB 0.253 38.760 38.460 0.078 0.000 1.163 116 Y HN 0.590 nan 8.280 nan 0.000 0.527 117 L N 6.415 127.376 121.223 -0.437 0.000 3.366 117 L HA 0.419 4.609 4.340 -0.250 0.000 0.304 117 L C 0.591 177.182 176.870 -0.465 0.000 1.292 117 L CA -0.543 54.089 54.840 -0.347 0.000 1.012 117 L CB 0.014 41.958 42.059 -0.191 0.000 1.414 117 L HN 0.776 nan 8.230 nan 0.000 0.603 118 A N 0.158 122.503 122.820 -0.792 0.000 2.580 118 A HA 0.323 4.493 4.320 -0.250 0.000 0.244 118 A C 1.533 178.939 177.584 -0.297 0.000 1.045 118 A CA 1.159 52.903 52.037 -0.488 0.000 0.761 118 A CB -0.326 18.414 19.000 -0.434 0.000 0.962 118 A HN 0.819 nan 8.150 nan 0.000 0.512 119 G N 1.151 109.800 108.800 -0.251 0.000 2.162 119 G HA2 -0.131 3.679 3.960 -0.250 0.000 0.260 119 G HA3 -0.131 3.679 3.960 -0.250 0.000 0.260 119 G C 0.569 175.336 174.900 -0.222 0.000 0.976 119 G CA 0.347 45.323 45.100 -0.206 0.000 0.655 119 G HN 2.017 nan 8.290 nan 0.000 0.533 120 V N 0.339 120.092 119.914 -0.268 0.000 2.901 120 V HA 0.421 4.391 4.120 -0.250 0.000 0.307 120 V C 0.630 176.544 176.094 -0.299 0.000 1.084 120 V CA 0.452 62.609 62.300 -0.238 0.000 1.184 120 V CB 0.807 32.482 31.823 -0.247 0.000 0.941 120 V HN 0.301 nan 8.190 nan 0.000 0.493 121 K N 7.025 127.314 120.400 -0.184 0.000 2.307 121 K HA 0.530 4.700 4.320 -0.250 0.000 0.263 121 K C -0.885 175.670 176.600 -0.076 0.000 0.973 121 K CA -0.270 55.906 56.287 -0.185 0.000 0.846 121 K CB 1.519 33.952 32.500 -0.111 0.000 1.100 121 K HN 0.657 nan 8.250 nan 0.000 0.438 122 M N 3.660 123.143 119.600 -0.194 0.000 2.066 122 M HA 0.215 4.545 4.480 -0.250 0.000 0.264 122 M C -0.996 175.296 176.300 -0.014 0.000 0.886 122 M CA -0.673 54.603 55.300 -0.040 0.000 0.810 122 M CB 1.413 33.960 32.600 -0.088 0.000 1.451 122 M HN 0.141 nan 8.290 nan 0.000 0.373 123 V N 1.730 121.651 119.914 0.011 0.000 2.472 123 V HA 0.266 4.236 4.120 -0.250 0.000 0.290 123 V C 0.875 176.994 176.094 0.041 0.000 1.037 123 V CA -0.293 62.011 62.300 0.006 0.000 0.908 123 V CB 1.473 33.286 31.823 -0.015 0.000 0.985 123 V HN 0.859 nan 8.190 nan 0.000 0.454 124 E N 1.250 121.475 120.200 0.042 0.000 2.360 124 E HA -0.237 3.963 4.350 -0.250 0.000 0.238 124 E C -0.303 176.328 176.600 0.051 0.000 1.186 124 E CA 0.207 56.636 56.400 0.047 0.000 0.719 124 E CB -0.642 29.083 29.700 0.041 0.000 1.236 124 E HN 0.741 nan 8.360 nan 0.000 0.386 125 C N -0.039 119.294 119.300 0.056 0.000 2.397 125 C HA 0.487 4.798 4.460 -0.250 0.000 0.343 125 C C 0.803 175.802 174.990 0.015 0.000 1.188 125 C CA -0.767 58.274 59.018 0.039 0.000 1.992 125 C CB 1.299 29.063 27.740 0.040 0.000 2.358 125 C HN 0.340 nan 8.230 nan 0.000 0.518 126 R N 2.067 122.542 120.500 -0.041 0.000 2.234 126 R HA 0.514 4.704 4.340 -0.250 0.000 0.324 126 R C -0.824 175.391 176.300 -0.143 0.000 1.054 126 R CA 0.111 56.120 56.100 -0.151 0.000 0.912 126 R CB 0.135 30.270 30.300 -0.275 0.000 1.030 126 R HN 0.736 nan 8.270 nan 0.000 0.455 127 I N 4.754 125.284 120.570 -0.066 0.000 2.925 127 I HA 0.175 4.195 4.170 -0.250 0.000 0.296 127 I C -0.572 175.633 176.117 0.146 0.000 1.413 127 I CA -0.530 60.800 61.300 0.050 0.000 0.932 127 I CB 0.566 38.654 38.000 0.146 0.000 1.873 127 I HN 0.589 nan 8.210 nan 0.000 0.619 128 H N 3.431 122.521 119.070 0.033 0.000 2.548 128 H HA 0.181 4.588 4.556 -0.249 0.000 0.331 128 H C -0.166 175.163 175.328 0.001 0.000 1.093 128 H CA -0.719 55.336 56.048 0.011 0.000 1.367 128 H CB 0.936 30.698 29.762 0.000 0.000 1.455 128 H HN 0.358 nan 8.280 nan 0.000 0.519 129 D N 0.296 120.765 120.400 0.115 0.000 2.870 129 D HA -0.164 4.327 4.640 -0.250 0.000 0.228 129 D C -0.143 176.158 176.300 0.001 0.000 1.147 129 D CA 0.781 54.805 54.000 0.041 0.000 0.757 129 D CB -1.104 39.719 40.800 0.037 0.000 1.091 129 D HN 0.643 nan 8.370 nan 0.000 0.429 130 A N 0.351 123.173 122.820 0.004 0.000 2.293 130 A HA 0.566 4.737 4.320 -0.250 0.000 0.302 130 A C 0.357 177.836 177.584 -0.176 0.000 1.119 130 A CA -0.440 51.537 52.037 -0.099 0.000 0.823 130 A CB 1.071 20.035 19.000 -0.062 0.000 1.097 130 A HN 0.104 nan 8.150 nan 0.000 0.491 131 N N 0.545 119.089 118.700 -0.260 0.000 2.476 131 N HA 0.483 5.073 4.740 -0.250 0.000 0.257 131 N C -1.052 174.314 175.510 -0.241 0.000 0.970 131 N CA -0.462 52.495 53.050 -0.155 0.000 0.938 131 N CB 0.265 38.735 38.487 -0.028 0.000 1.144 131 N HN 0.408 nan 8.380 nan 0.000 0.500 132 F N 0.395 120.332 119.950 -0.023 0.000 2.653 132 F HA 0.256 4.646 4.527 -0.228 0.000 0.304 132 F C 0.934 176.774 175.800 0.067 0.000 1.092 132 F CA -0.319 57.691 58.000 0.017 0.000 1.279 132 F CB 0.056 38.965 39.000 -0.152 0.000 1.044 132 F HN 0.241 nan 8.300 nan 0.000 0.564 133 T N 2.218 116.902 114.554 0.216 0.000 2.867 133 T HA -0.116 4.084 4.350 -0.250 0.000 0.290 133 T C 0.844 175.505 174.700 -0.065 0.000 1.025 133 T CA 0.662 62.876 62.100 0.191 0.000 1.146 133 T CB 0.185 69.258 68.868 0.342 0.000 1.024 133 T HN 0.353 nan 8.240 nan 0.000 0.519 134 E N -2.056 118.121 120.200 -0.038 0.000 3.680 134 E HA -0.266 3.935 4.350 -0.250 0.000 0.309 134 E C 0.498 177.048 176.600 -0.083 0.000 0.793 134 E CA 1.248 57.563 56.400 -0.142 0.000 1.083 134 E CB -1.775 27.683 29.700 -0.404 0.000 1.548 134 E HN 0.906 nan 8.360 nan 0.000 0.456 135 A N 1.503 124.332 122.820 0.015 0.000 2.407 135 A HA 0.207 4.377 4.320 -0.250 0.000 0.248 135 A C 0.230 177.873 177.584 0.098 0.000 1.082 135 A CA 0.206 52.297 52.037 0.091 0.000 0.785 135 A CB 0.464 19.591 19.000 0.211 0.000 1.020 135 A HN 0.056 nan 8.150 nan 0.000 0.489 136 D N 1.196 121.641 120.400 0.074 0.000 2.380 136 D HA 0.317 4.807 4.640 -0.250 0.000 0.230 136 D C -0.418 175.837 176.300 -0.074 0.000 1.154 136 D CA -0.250 53.765 54.000 0.026 0.000 0.859 136 D CB 0.287 41.129 40.800 0.070 0.000 1.045 136 D HN 0.285 nan 8.370 nan 0.000 0.495 137 C N 4.542 123.823 119.300 -0.032 0.000 2.513 137 C HA 0.252 4.562 4.460 -0.250 0.000 0.281 137 C C 0.658 175.568 174.990 -0.133 0.000 1.501 137 C CA -0.822 58.135 59.018 -0.101 0.000 1.749 137 C CB -1.641 26.103 27.740 0.007 0.000 2.955 137 C HN 0.599 nan 8.230 nan 0.000 0.532 138 E N 1.574 121.699 120.200 -0.126 0.000 2.465 138 E HA -0.006 4.194 4.350 -0.250 0.000 0.260 138 E C 0.202 176.708 176.600 -0.156 0.000 0.980 138 E CA 0.787 57.124 56.400 -0.105 0.000 0.927 138 E CB 0.262 29.923 29.700 -0.065 0.000 0.934 138 E HN 0.456 nan 8.360 nan 0.000 0.459 139 D N 1.020 121.332 120.400 -0.147 0.000 3.077 139 D HA -0.249 4.242 4.640 -0.250 0.000 0.217 139 D C -0.194 175.945 176.300 -0.269 0.000 1.162 139 D CA 1.066 54.962 54.000 -0.174 0.000 0.943 139 D CB -1.653 39.067 40.800 -0.133 0.000 1.122 139 D HN 0.575 nan 8.370 nan 0.000 0.413 140 A N 0.509 123.117 122.820 -0.355 0.000 2.547 140 A HA 0.197 4.367 4.320 -0.250 0.000 0.233 140 A C 0.441 177.619 177.584 -0.676 0.000 1.067 140 A CA 0.708 52.389 52.037 -0.595 0.000 0.763 140 A CB 0.419 18.937 19.000 -0.804 0.000 1.007 140 A HN 0.101 nan 8.150 nan 0.000 0.506 141 D N 0.898 120.851 120.400 -0.746 0.000 2.462 141 D HA 0.492 4.982 4.640 -0.250 0.000 0.245 141 D C -0.934 174.968 176.300 -0.662 0.000 1.122 141 D CA -0.275 53.387 54.000 -0.563 0.000 0.864 141 D CB 0.379 40.977 40.800 -0.336 0.000 1.098 141 D HN 0.262 nan 8.370 nan 0.000 0.541 142 F N 1.090 120.747 119.950 -0.489 0.000 2.668 142 F HA 0.160 4.534 4.527 -0.255 0.000 0.301 142 F C 1.082 176.724 175.800 -0.264 0.000 1.106 142 F CA -0.324 57.407 58.000 -0.447 0.000 1.289 142 F CB 0.278 38.817 39.000 -0.767 0.000 1.006 142 F HN 0.114 nan 8.300 nan 0.000 0.535 143 T N 1.661 116.168 114.554 -0.078 0.000 2.849 143 T HA -0.110 4.091 4.350 -0.250 0.000 0.289 143 T C 0.790 175.504 174.700 0.024 0.000 1.010 143 T CA 0.703 62.786 62.100 -0.028 0.000 1.161 143 T CB 0.096 68.933 68.868 -0.050 0.000 0.989 143 T HN 0.422 nan 8.240 nan 0.000 0.523 144 Q N 0.210 120.044 119.800 0.057 0.000 2.494 144 Q HA -0.169 4.021 4.340 -0.250 0.000 0.266 144 Q C -0.189 175.860 176.000 0.082 0.000 1.053 144 Q CA 0.494 56.338 55.803 0.069 0.000 1.029 144 Q CB -1.339 27.427 28.738 0.047 0.000 1.423 144 Q HN 0.651 nan 8.270 nan 0.000 0.516 145 S N 0.202 115.966 115.700 0.107 0.000 2.608 145 S HA 0.328 4.648 4.470 -0.250 0.000 0.291 145 S C -0.419 174.263 174.600 0.137 0.000 1.146 145 S CA -0.797 57.471 58.200 0.112 0.000 1.043 145 S CB 1.542 64.821 63.200 0.131 0.000 1.037 145 S HN 0.230 nan 8.310 nan 0.000 0.520 146 D N 1.844 122.319 120.400 0.125 0.000 2.396 146 D HA 0.236 4.726 4.640 -0.250 0.000 0.225 146 D C -0.157 176.261 176.300 0.196 0.000 1.121 146 D CA -0.296 53.801 54.000 0.162 0.000 0.853 146 D CB 0.382 41.297 40.800 0.192 0.000 1.043 146 D HN 0.330 nan 8.370 nan 0.000 0.500 147 L N 3.360 124.694 121.223 0.185 0.000 2.728 147 L HA 0.179 4.369 4.340 -0.250 0.000 0.235 147 L C 1.050 177.991 176.870 0.118 0.000 1.197 147 L CA -0.202 54.747 54.840 0.182 0.000 0.992 147 L CB -0.180 42.027 42.059 0.247 0.000 1.263 147 L HN 0.217 nan 8.230 nan 0.000 0.484 148 K N 0.792 121.248 120.400 0.095 0.000 2.402 148 K HA 0.144 4.314 4.320 -0.250 0.000 0.279 148 K C 1.173 177.709 176.600 -0.107 0.000 1.082 148 K CA 0.990 57.210 56.287 -0.112 0.000 1.080 148 K CB -0.022 32.325 32.500 -0.256 0.000 0.899 148 K HN 0.318 nan 8.250 nan 0.000 0.469 149 G N 2.267 110.955 108.800 -0.186 0.000 2.157 149 G HA2 -0.244 3.566 3.960 -0.250 0.000 0.248 149 G HA3 -0.244 3.566 3.960 -0.250 0.000 0.248 149 G C 0.039 174.925 174.900 -0.023 0.000 0.979 149 G CA 0.166 45.212 45.100 -0.091 0.000 0.650 149 G HN 0.597 nan 8.290 nan 0.000 0.529 150 S N 0.325 116.017 115.700 -0.013 0.000 2.601 150 S HA 0.594 4.914 4.470 -0.250 0.000 0.271 150 S C 0.503 175.062 174.600 -0.068 0.000 1.305 150 S CA 0.342 58.532 58.200 -0.017 0.000 1.022 150 S CB 1.138 64.350 63.200 0.021 0.000 0.940 150 S HN 0.354 nan 8.310 nan 0.000 0.525 151 T N 3.936 118.440 114.554 -0.084 0.000 2.753 151 T HA 0.415 4.615 4.350 -0.250 0.000 0.297 151 T C -0.930 173.734 174.700 -0.059 0.000 0.981 151 T CA -0.070 62.029 62.100 -0.002 0.000 0.956 151 T CB -0.288 68.613 68.868 0.054 0.000 0.936 151 T HN 0.316 nan 8.240 nan 0.000 0.463 152 F N 3.359 123.460 119.950 0.253 0.000 2.332 152 F HA 0.412 4.793 4.527 -0.243 0.000 0.368 152 F C 0.445 176.408 175.800 0.271 0.000 1.110 152 F CA -0.855 57.285 58.000 0.234 0.000 1.087 152 F CB 0.801 39.877 39.000 0.127 0.000 1.235 152 F HN 0.558 nan 8.300 nan 0.000 0.470 153 H N 3.422 122.667 119.070 0.292 0.000 2.934 153 H HA 0.328 4.733 4.556 -0.252 0.000 0.340 153 H C 0.016 175.457 175.328 0.188 0.000 1.008 153 H CA -1.041 55.137 56.048 0.216 0.000 1.317 153 H CB 0.604 30.460 29.762 0.157 0.000 1.670 153 H HN 0.505 nan 8.280 nan 0.000 0.516 154 N N 2.716 121.275 118.700 -0.235 0.000 2.714 154 N HA -0.168 4.422 4.740 -0.250 0.000 0.250 154 N C -0.728 174.800 175.510 0.030 0.000 1.117 154 N CA 1.507 54.483 53.050 -0.124 0.000 0.719 154 N CB -1.283 37.092 38.487 -0.187 0.000 1.081 154 N HN 0.606 nan 8.380 nan 0.000 0.557 155 T N 0.979 115.606 114.554 0.122 0.000 2.729 155 T HA 0.132 4.332 4.350 -0.250 0.000 0.296 155 T C 0.865 175.639 174.700 0.123 0.000 0.928 155 T CA -0.447 61.763 62.100 0.184 0.000 1.045 155 T CB 1.605 70.702 68.868 0.383 0.000 0.902 155 T HN 0.100 nan 8.240 nan 0.000 0.500 156 K N 3.995 124.449 120.400 0.091 0.000 2.351 156 K HA 0.134 4.304 4.320 -0.250 0.000 0.287 156 K C 0.189 176.823 176.600 0.056 0.000 1.068 156 K CA 0.061 56.384 56.287 0.060 0.000 0.998 156 K CB -0.113 32.415 32.500 0.047 0.000 0.968 156 K HN 0.601 nan 8.250 nan 0.000 0.464 157 L N 4.172 125.424 121.223 0.049 0.000 3.014 157 L HA 0.109 4.299 4.340 -0.250 0.000 0.263 157 L C -0.129 176.761 176.870 0.034 0.000 1.207 157 L CA -0.360 54.513 54.840 0.055 0.000 1.017 157 L CB 0.770 42.870 42.059 0.067 0.000 1.360 157 L HN 0.613 nan 8.230 nan 0.000 0.560 158 T N 1.103 115.665 114.554 0.013 0.000 2.778 158 T HA 0.122 4.322 4.350 -0.250 0.000 0.282 158 T C 1.318 176.004 174.700 -0.022 0.000 0.983 158 T CA 1.066 63.167 62.100 0.002 0.000 1.193 158 T CB 0.443 69.312 68.868 0.002 0.000 0.938 158 T HN 0.644 nan 8.240 nan 0.000 0.523 159 G N 2.498 111.286 108.800 -0.019 0.000 2.168 159 G HA2 -0.123 3.687 3.960 -0.250 0.000 0.257 159 G HA3 -0.123 3.687 3.960 -0.250 0.000 0.257 159 G C 0.329 175.171 174.900 -0.097 0.000 0.997 159 G CA 0.004 45.075 45.100 -0.047 0.000 0.708 159 G HN 1.202 nan 8.290 nan 0.000 0.520 160 A N -0.452 122.308 122.820 -0.100 0.000 2.366 160 A HA 0.741 4.911 4.320 -0.250 0.000 0.249 160 A C 0.805 178.240 177.584 -0.248 0.000 1.084 160 A CA 0.926 52.844 52.037 -0.199 0.000 0.794 160 A CB 0.889 19.797 19.000 -0.153 0.000 1.034 160 A HN 1.596 nan 8.150 nan 0.000 0.491 161 S N -0.073 115.403 115.700 -0.374 0.000 2.456 161 S HA 0.602 4.923 4.470 -0.250 0.000 0.316 161 S C -0.579 173.721 174.600 -0.499 0.000 1.089 161 S CA -0.509 57.484 58.200 -0.345 0.000 1.101 161 S CB -0.130 62.920 63.200 -0.249 0.000 0.995 161 S HN 0.466 nan 8.310 nan 0.000 0.468 162 F N 4.060 123.706 119.950 -0.508 0.000 2.684 162 F HA 0.434 4.810 4.527 -0.250 0.000 0.298 162 F C 0.468 176.154 175.800 -0.190 0.000 1.120 162 F CA -0.569 57.183 58.000 -0.413 0.000 1.332 162 F CB 0.089 38.588 39.000 -0.835 0.000 0.986 162 F HN 0.451 nan 8.300 nan 0.000 0.524 163 I N 2.253 122.803 120.570 -0.034 0.000 2.828 163 I HA -0.181 3.839 4.170 -0.250 0.000 0.292 163 I C 0.483 176.643 176.117 0.071 0.000 1.206 163 I CA 0.816 62.132 61.300 0.026 0.000 1.420 163 I CB 0.045 38.039 38.000 -0.009 0.000 1.368 163 I HN 0.338 nan 8.210 nan 0.000 0.556 164 D N 2.755 123.223 120.400 0.114 0.000 3.046 164 D HA -0.191 4.299 4.640 -0.250 0.000 0.210 164 D C 0.378 176.770 176.300 0.152 0.000 1.124 164 D CA 1.223 55.291 54.000 0.114 0.000 0.986 164 D CB -1.019 39.823 40.800 0.070 0.000 1.118 164 D HN 0.676 nan 8.370 nan 0.000 0.416 165 A N 0.196 123.154 122.820 0.231 0.000 2.386 165 A HA 0.541 4.712 4.320 -0.250 0.000 0.248 165 A C 0.687 178.490 177.584 0.366 0.000 1.082 165 A CA 0.219 52.448 52.037 0.321 0.000 0.789 165 A CB 0.980 20.220 19.000 0.400 0.000 1.025 165 A HN 0.583 nan 8.150 nan 0.000 0.490 166 V N -0.525 119.525 119.914 0.228 0.000 2.876 166 V HA 0.684 4.654 4.120 -0.250 0.000 0.312 166 V C -0.111 175.952 176.094 -0.052 0.000 1.085 166 V CA -0.801 61.508 62.300 0.015 0.000 0.945 166 V CB 1.632 33.470 31.823 0.025 0.000 1.017 166 V HN 1.034 nan 8.190 nan 0.000 0.428 167 N N 0.300 118.855 118.700 -0.243 0.000 2.818 167 N HA -0.176 4.415 4.740 -0.250 0.000 0.250 167 N C -0.515 174.881 175.510 -0.191 0.000 1.108 167 N CA 1.523 54.461 53.050 -0.187 0.000 0.745 167 N CB -1.931 36.493 38.487 -0.104 0.000 1.104 167 N HN 1.201 nan 8.380 nan 0.000 0.557 168 Y N -0.399 119.916 120.300 0.025 0.000 2.316 168 Y HA 0.615 5.015 4.550 -0.251 0.000 0.331 168 Y C 0.411 176.399 175.900 0.147 0.000 1.083 168 Y CA -0.821 57.309 58.100 0.050 0.000 1.206 168 Y CB 0.514 38.987 38.460 0.021 0.000 1.195 168 Y HN 0.109 nan 8.280 nan 0.000 0.497 169 H N 4.885 124.128 119.070 0.288 0.000 2.638 169 H HA 0.608 5.016 4.556 -0.248 0.000 0.317 169 H C -1.031 174.437 175.328 0.234 0.000 1.006 169 H CA -0.803 55.359 56.048 0.189 0.000 1.222 169 H CB 1.292 31.134 29.762 0.133 0.000 1.419 169 H HN 0.632 nan 8.280 nan 0.000 0.489 170 I N 2.781 123.488 120.570 0.228 0.000 2.468 170 I HA 0.054 4.074 4.170 -0.250 0.000 0.285 170 I C -0.660 175.485 176.117 0.047 0.000 1.039 170 I CA -0.577 60.775 61.300 0.086 0.000 1.074 170 I CB 2.021 39.911 38.000 -0.182 0.000 1.228 170 I HN 0.597 nan 8.210 nan 0.000 0.436 171 D N 5.646 126.120 120.400 0.124 0.000 2.336 171 D HA 0.194 4.684 4.640 -0.250 0.000 0.249 171 D C 1.192 177.503 176.300 0.019 0.000 1.213 171 D CA -0.396 53.675 54.000 0.117 0.000 0.870 171 D CB 0.985 41.948 40.800 0.271 0.000 1.076 171 D HN 0.552 nan 8.370 nan 0.000 0.483 172 I N 1.162 121.637 120.570 -0.159 0.000 3.176 172 I HA 0.060 4.080 4.170 -0.250 0.000 0.275 172 I C 0.586 176.476 176.117 -0.378 0.000 1.298 172 I CA 0.767 61.887 61.300 -0.300 0.000 1.445 172 I CB -0.311 37.435 38.000 -0.423 0.000 1.075 172 I HN 0.263 nan 8.210 nan 0.000 0.482 173 F N 0.542 120.416 119.950 -0.125 0.000 2.387 173 F HA 0.152 4.529 4.527 -0.250 0.000 0.294 173 F C 1.757 177.298 175.800 -0.431 0.000 1.093 173 F CA 0.831 58.659 58.000 -0.288 0.000 1.420 173 F CB -0.292 38.483 39.000 -0.374 0.000 1.086 173 F HN 0.194 nan 8.300 nan 0.000 0.531 174 H N -0.202 118.975 119.070 0.178 0.000 2.467 174 H HA 0.378 4.784 4.556 -0.249 0.000 0.275 174 H C -0.626 174.715 175.328 0.023 0.000 1.131 174 H CA -0.010 56.089 56.048 0.085 0.000 0.989 174 H CB -0.281 29.556 29.762 0.126 0.000 1.696 174 H HN 0.123 nan 8.280 nan 0.000 0.574 175 N N 1.320 120.068 118.700 0.079 0.000 2.600 175 N HA -0.022 4.569 4.740 -0.250 0.000 0.272 175 N C -1.487 174.022 175.510 -0.002 0.000 1.095 175 N CA -0.441 52.640 53.050 0.051 0.000 0.993 175 N CB 2.643 41.173 38.487 0.071 0.000 1.603 175 N HN 0.144 nan 8.380 nan 0.000 0.526 176 D N 2.491 122.897 120.400 0.009 0.000 2.339 176 D HA 0.176 4.666 4.640 -0.250 0.000 0.256 176 D C 0.956 177.257 176.300 0.002 0.000 1.214 176 D CA -0.165 53.834 54.000 -0.002 0.000 0.877 176 D CB 0.739 41.547 40.800 0.013 0.000 1.111 176 D HN 0.602 nan 8.370 nan 0.000 0.478 177 I N 0.143 120.707 120.570 -0.009 0.000 3.947 177 I HA 0.262 4.282 4.170 -0.250 0.000 0.327 177 I C 0.032 176.176 176.117 0.045 0.000 1.519 177 I CA -0.756 60.566 61.300 0.037 0.000 1.122 177 I CB 0.116 38.148 38.000 0.055 0.000 1.146 177 I HN -0.089 nan 8.210 nan 0.000 0.442 178 K N 2.600 123.008 120.400 0.012 0.000 2.477 178 K HA 0.003 4.173 4.320 -0.250 0.000 0.275 178 K C 0.326 176.940 176.600 0.023 0.000 1.054 178 K CA 0.493 56.786 56.287 0.010 0.000 1.135 178 K CB 0.139 32.640 32.500 0.002 0.000 0.854 178 K HN 0.365 nan 8.250 nan 0.000 0.484 179 R N -0.595 119.923 120.500 0.030 0.000 3.994 179 R HA -0.240 3.950 4.340 -0.250 0.000 0.403 179 R C 0.007 176.325 176.300 0.030 0.000 1.126 179 R CA 0.900 57.016 56.100 0.026 0.000 1.143 179 R CB -2.107 28.196 30.300 0.006 0.000 1.695 179 R HN 0.746 nan 8.270 nan 0.000 0.555 180 A N 1.316 124.177 122.820 0.069 0.000 2.448 180 A HA 0.453 4.624 4.320 -0.250 0.000 0.239 180 A C 0.271 177.859 177.584 0.006 0.000 1.080 180 A CA 0.244 52.298 52.037 0.027 0.000 0.779 180 A CB 0.280 19.338 19.000 0.096 0.000 1.026 180 A HN 0.282 nan 8.150 nan 0.000 0.499 181 R N -0.164 120.204 120.500 -0.220 0.000 2.445 181 R HA 0.631 4.821 4.340 -0.250 0.000 0.308 181 R C -1.635 174.436 176.300 -0.382 0.000 0.961 181 R CA -0.099 55.916 56.100 -0.141 0.000 0.862 181 R CB 1.377 31.619 30.300 -0.097 0.000 1.144 181 R HN 0.610 nan 8.270 nan 0.000 0.447 182 F N -0.450 119.512 119.950 0.020 0.000 2.603 182 F HA 0.424 4.801 4.527 -0.250 0.000 0.317 182 F C 0.120 175.954 175.800 0.057 0.000 1.066 182 F CA -0.943 57.078 58.000 0.035 0.000 0.941 182 F CB 2.363 41.350 39.000 -0.023 0.000 1.291 182 F HN 0.317 nan 8.300 nan 0.000 0.472 183 S N 2.598 118.464 115.700 0.276 0.000 2.489 183 S HA 0.508 4.828 4.470 -0.250 0.000 0.291 183 S C -0.789 173.909 174.600 0.163 0.000 1.151 183 S CA -0.701 57.605 58.200 0.177 0.000 1.082 183 S CB 1.139 64.425 63.200 0.143 0.000 1.019 183 S HN 0.253 nan 8.310 nan 0.000 0.492 184 L N 4.635 125.919 121.223 0.103 0.000 2.380 184 L HA 0.313 4.503 4.340 -0.250 0.000 0.273 184 L C -0.781 176.122 176.870 0.056 0.000 1.138 184 L CA -1.265 53.616 54.840 0.067 0.000 0.832 184 L CB 0.226 42.310 42.059 0.041 0.000 1.124 184 L HN 0.580 nan 8.230 nan 0.000 0.454 185 P HA 0.074 nan 4.420 nan 0.000 0.259 185 P C 0.839 178.150 177.300 0.018 0.000 1.233 185 P CA 0.008 63.121 63.100 0.022 0.000 0.827 185 P CB 0.753 32.457 31.700 0.006 0.000 1.154 186 E N 1.387 121.608 120.200 0.036 0.000 2.114 186 E HA -0.181 4.019 4.350 -0.250 0.000 0.199 186 E C 1.927 178.549 176.600 0.037 0.000 1.008 186 E CA 1.640 58.035 56.400 -0.008 0.000 0.810 186 E CB -0.629 29.076 29.700 0.009 0.000 0.739 186 E HN 0.280 nan 8.360 nan 0.000 0.456 187 A N 0.984 123.897 122.820 0.155 0.000 2.194 187 A HA -0.128 4.042 4.320 -0.250 0.000 0.220 187 A C 2.267 179.814 177.584 -0.062 0.000 1.162 187 A CA 1.603 53.699 52.037 0.097 0.000 0.674 187 A CB -0.425 18.630 19.000 0.091 0.000 0.789 187 A HN 0.267 nan 8.150 nan 0.000 0.470 188 A N 0.267 123.059 122.820 -0.047 0.000 2.066 188 A HA -0.001 4.170 4.320 -0.250 0.000 0.218 188 A C 2.354 179.883 177.584 -0.090 0.000 1.157 188 A CA 1.691 53.685 52.037 -0.073 0.000 0.670 188 A CB -0.794 18.175 19.000 -0.053 0.000 0.804 188 A HN 1.041 nan 8.150 nan 0.000 0.453 189 S N 0.067 115.716 115.700 -0.085 0.000 2.469 189 S HA -0.056 4.264 4.470 -0.250 0.000 0.238 189 S C 1.728 176.271 174.600 -0.094 0.000 0.998 189 S CA 1.068 59.214 58.200 -0.090 0.000 0.957 189 S CB -0.676 62.467 63.200 -0.095 0.000 0.764 189 S HN 0.488 nan 8.310 nan 0.000 0.514 190 L N 0.413 121.552 121.223 -0.140 0.000 2.131 190 L HA 0.003 4.193 4.340 -0.250 0.000 0.210 190 L C 2.178 178.938 176.870 -0.184 0.000 1.092 190 L CA 1.183 55.889 54.840 -0.223 0.000 0.759 190 L CB -0.563 41.262 42.059 -0.390 0.000 0.903 190 L HN 0.393 nan 8.230 nan 0.000 0.435 191 L N -0.281 120.857 121.223 -0.143 0.000 2.610 191 L HA -0.070 4.121 4.340 -0.250 0.000 0.232 191 L C 1.682 178.510 176.870 -0.069 0.000 1.149 191 L CA 0.040 54.815 54.840 -0.109 0.000 0.872 191 L CB -0.421 41.586 42.059 -0.088 0.000 0.992 191 L HN 0.325 nan 8.230 nan 0.000 0.447 192 N N -1.036 117.621 118.700 -0.070 0.000 2.416 192 N HA -0.105 4.485 4.740 -0.250 0.000 0.177 192 N C 2.006 177.516 175.510 0.000 0.000 1.036 192 N CA 0.729 53.752 53.050 -0.044 0.000 0.901 192 N CB 0.069 38.510 38.487 -0.078 0.000 0.976 192 N HN 0.070 nan 8.380 nan 0.000 0.444 193 S N 0.340 116.036 115.700 -0.007 0.000 2.402 193 S HA -0.082 4.238 4.470 -0.250 0.000 0.233 193 S C 0.643 175.368 174.600 0.209 0.000 1.030 193 S CA 0.680 58.923 58.200 0.071 0.000 1.003 193 S CB -0.100 63.057 63.200 -0.072 0.000 0.813 193 S HN 0.037 nan 8.310 nan 0.000 0.477 194 L N 2.143 123.443 121.223 0.127 0.000 2.395 194 L HA 0.378 4.569 4.340 -0.250 0.000 0.269 194 L C 0.306 177.233 176.870 0.095 0.000 1.133 194 L CA 0.071 55.021 54.840 0.184 0.000 0.812 194 L CB 0.653 42.769 42.059 0.094 0.000 1.125 194 L HN 0.080 nan 8.230 nan 0.000 0.452 195 D N 2.711 123.160 120.400 0.082 0.000 2.973 195 D HA 0.269 4.759 4.640 -0.250 0.000 0.263 195 D C -0.215 176.097 176.300 0.021 0.000 1.266 195 D CA -0.148 53.875 54.000 0.038 0.000 0.975 195 D CB -0.271 40.544 40.800 0.025 0.000 1.032 195 D HN 0.396 nan 8.370 nan 0.000 0.510 196 I N -2.471 118.108 120.570 0.015 0.000 2.797 196 I HA 0.613 4.633 4.170 -0.250 0.000 0.307 196 I C -0.441 175.673 176.117 -0.005 0.000 1.033 196 I CA -1.040 60.263 61.300 0.005 0.000 1.071 196 I CB 2.090 40.093 38.000 0.005 0.000 1.255 196 I HN -0.226 nan 8.210 nan 0.000 0.445 197 E N 4.134 124.331 120.200 -0.006 0.000 2.134 197 E HA 0.552 4.752 4.350 -0.250 0.000 0.278 197 E C -1.084 175.509 176.600 -0.012 0.000 0.959 197 E CA -0.519 55.875 56.400 -0.010 0.000 0.783 197 E CB 2.011 31.705 29.700 -0.009 0.000 1.095 197 E HN 0.449 nan 8.360 nan 0.000 0.399 198 L N 1.642 122.855 121.223 -0.016 0.000 2.358 198 L HA 0.555 4.745 4.340 -0.250 0.000 0.268 198 L C 0.100 176.961 176.870 -0.015 0.000 1.032 198 L CA -0.520 54.310 54.840 -0.017 0.000 0.805 198 L CB 1.729 43.775 42.059 -0.022 0.000 1.253 198 L HN 0.498 nan 8.230 nan 0.000 0.452 199 S N 0.000 115.691 115.700 -0.015 0.000 2.498 199 S HA 0.000 4.320 4.470 -0.250 0.000 0.327 199 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 199 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517