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 1lgn_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.299 175.328 -0.048 0.000 0.993 1 H CA 0.000 56.021 56.048 -0.045 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 2 T N 2.010 116.633 114.554 0.115 0.000 2.867 2 T HA 0.116 4.466 4.350 0.000 0.000 0.282 2 T C -0.135 174.554 174.700 -0.018 0.000 1.000 2 T CA -0.531 61.603 62.100 0.057 0.000 1.042 2 T CB 1.701 70.628 68.868 0.099 0.000 0.973 2 T HN 0.551 nan 8.240 nan 0.000 0.465 3 D N 2.462 122.832 120.400 -0.049 0.000 2.411 3 D HA 0.181 4.821 4.640 0.000 0.000 0.225 3 D C 0.131 176.297 176.300 -0.223 0.000 1.156 3 D CA -0.664 53.265 54.000 -0.117 0.000 0.874 3 D CB 0.417 41.191 40.800 -0.044 0.000 1.034 3 D HN 0.121 nan 8.370 nan 0.000 0.502 4 L N 2.564 123.492 121.223 -0.492 0.000 2.645 4 L HA 0.167 4.507 4.340 0.000 0.000 0.234 4 L C 0.616 177.278 176.870 -0.347 0.000 1.165 4 L CA 0.139 54.566 54.840 -0.687 0.000 0.944 4 L CB -1.175 39.944 42.059 -1.566 0.000 1.149 4 L HN 0.246 nan 8.230 nan 0.000 0.446 5 S N 0.266 115.904 115.700 -0.103 0.000 2.563 5 S HA 0.304 4.774 4.470 0.000 0.000 0.294 5 S C 1.407 176.052 174.600 0.076 0.000 1.279 5 S CA 0.662 58.930 58.200 0.112 0.000 1.069 5 S CB 0.192 63.442 63.200 0.083 0.000 0.828 5 S HN 0.707 nan 8.310 nan 0.000 0.497 6 G N 2.766 111.635 108.800 0.114 0.000 2.155 6 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 6 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 6 G C -0.087 174.822 174.900 0.014 0.000 0.983 6 G CA 0.568 45.687 45.100 0.032 0.000 0.676 6 G HN 0.607 nan 8.290 nan 0.000 0.528 7 K N -1.123 119.323 120.400 0.076 0.000 2.409 7 K HA 0.833 5.153 4.320 0.000 0.000 0.252 7 K C -0.241 176.439 176.600 0.133 0.000 1.036 7 K CA -0.483 55.821 56.287 0.028 0.000 0.871 7 K CB 3.010 35.466 32.500 -0.074 0.000 1.374 7 K HN 0.759 nan 8.250 nan 0.000 0.459 8 V N -2.095 117.854 119.914 0.058 0.000 3.147 8 V HA 0.580 4.700 4.120 0.000 0.000 0.306 8 V C -1.416 174.704 176.094 0.043 0.000 1.209 8 V CA -1.130 61.259 62.300 0.148 0.000 1.023 8 V CB 1.286 33.240 31.823 0.218 0.000 1.059 8 V HN 0.531 nan 8.190 nan 0.000 0.435 9 F N 2.133 122.226 119.950 0.239 0.000 2.411 9 F HA 0.675 5.202 4.527 0.000 0.000 0.350 9 F C 0.411 176.220 175.800 0.014 0.000 1.114 9 F CA -0.445 57.544 58.000 -0.018 0.000 1.135 9 F CB 1.766 40.699 39.000 -0.112 0.000 1.120 9 F HN 0.601 nan 8.300 nan 0.000 0.495 10 V N 5.631 125.583 119.914 0.064 0.000 2.357 10 V HA 0.498 4.618 4.120 0.000 0.000 0.284 10 V C -1.116 174.899 176.094 -0.132 0.000 1.018 10 V CA -0.679 61.675 62.300 0.091 0.000 0.841 10 V CB 0.306 32.181 31.823 0.088 0.000 0.991 10 V HN 0.485 nan 8.190 nan 0.000 0.437 11 F N 8.098 128.073 119.950 0.042 0.000 2.368 11 F HA 0.499 5.026 4.527 -0.000 0.000 0.362 11 F C -1.523 174.162 175.800 -0.192 0.000 1.137 11 F CA -2.373 55.584 58.000 -0.071 0.000 1.161 11 F CB 1.131 40.156 39.000 0.042 0.000 1.265 11 F HN 0.423 nan 8.300 nan 0.000 0.530 12 P HA -0.025 nan 4.420 nan 0.000 0.237 12 P C -0.635 176.581 177.300 -0.140 0.000 1.178 12 P CA 0.644 63.598 63.100 -0.243 0.000 0.766 12 P CB 0.249 31.667 31.700 -0.470 0.000 0.876 13 R N -2.296 118.152 120.500 -0.086 0.000 2.692 13 R HA 0.439 4.779 4.340 0.000 0.000 0.269 13 R C -1.059 175.242 176.300 0.001 0.000 1.030 13 R CA -0.966 55.124 56.100 -0.016 0.000 0.882 13 R CB 0.636 30.976 30.300 0.068 0.000 1.250 13 R HN -0.263 nan 8.270 nan 0.000 0.465 14 E N 1.447 121.644 120.200 -0.006 0.000 2.290 14 E HA 0.352 4.702 4.350 0.000 0.000 0.277 14 E C -0.919 175.705 176.600 0.041 0.000 1.035 14 E CA 0.047 56.446 56.400 -0.002 0.000 0.873 14 E CB 0.667 30.360 29.700 -0.011 0.000 1.029 14 E HN 0.681 nan 8.360 nan 0.000 0.419 15 S N 1.820 117.553 115.700 0.054 0.000 2.661 15 S HA 0.265 4.735 4.470 0.000 0.000 0.268 15 S C -0.774 173.882 174.600 0.094 0.000 1.162 15 S CA -0.820 57.431 58.200 0.086 0.000 0.817 15 S CB 1.608 64.880 63.200 0.121 0.000 1.141 15 S HN 0.353 nan 8.310 nan 0.000 0.477 16 V N 0.997 120.987 119.914 0.127 0.000 2.915 16 V HA 0.443 4.563 4.120 0.000 0.000 0.364 16 V C 0.087 176.338 176.094 0.261 0.000 1.354 16 V CA 0.752 63.156 62.300 0.173 0.000 1.213 16 V CB -0.311 31.598 31.823 0.143 0.000 1.268 16 V HN 1.068 nan 8.190 nan 0.000 0.557 17 T N -0.815 113.888 114.554 0.248 0.000 3.313 17 T HA 0.228 4.578 4.350 0.000 0.000 0.266 17 T C 0.031 174.969 174.700 0.396 0.000 0.987 17 T CA -0.002 62.283 62.100 0.309 0.000 1.086 17 T CB 0.254 69.245 68.868 0.205 0.000 1.159 17 T HN 0.435 nan 8.240 nan 0.000 0.450 18 D N 3.256 123.823 120.400 0.278 0.000 2.414 18 D HA 0.354 4.994 4.640 0.000 0.000 0.242 18 D C 0.211 176.717 176.300 0.343 0.000 1.129 18 D CA 0.533 54.684 54.000 0.252 0.000 0.885 18 D CB 0.308 41.240 40.800 0.220 0.000 1.198 18 D HN 0.639 nan 8.370 nan 0.000 0.437 19 H N -2.462 116.692 119.070 0.139 0.000 2.921 19 H HA 0.420 4.976 4.556 0.000 0.000 0.287 19 H C -1.912 173.447 175.328 0.053 0.000 1.434 19 H CA -0.911 55.211 56.048 0.124 0.000 1.178 19 H CB -0.080 29.635 29.762 -0.078 0.000 1.836 19 H HN 0.152 nan 8.280 nan 0.000 0.495 20 V N 1.648 121.601 119.914 0.066 0.000 2.735 20 V HA 0.303 4.423 4.120 0.000 0.000 0.310 20 V C -0.330 175.762 176.094 -0.003 0.000 1.061 20 V CA -0.956 61.258 62.300 -0.144 0.000 0.913 20 V CB 1.854 33.389 31.823 -0.479 0.000 1.005 20 V HN 0.672 nan 8.190 nan 0.000 0.428 21 N N 3.440 122.144 118.700 0.006 0.000 2.437 21 N HA 0.460 5.200 4.740 0.000 0.000 0.259 21 N C -1.109 174.424 175.510 0.038 0.000 0.983 21 N CA -0.515 52.555 53.050 0.033 0.000 0.937 21 N CB 2.034 40.543 38.487 0.036 0.000 1.122 21 N HN 0.343 nan 8.380 nan 0.000 0.499 22 L N 3.322 124.557 121.223 0.019 0.000 2.292 22 L HA 0.489 4.829 4.340 0.000 0.000 0.284 22 L C 0.146 177.036 176.870 0.033 0.000 1.065 22 L CA -0.309 54.574 54.840 0.071 0.000 0.806 22 L CB 0.738 42.846 42.059 0.081 0.000 1.175 22 L HN 0.384 nan 8.230 nan 0.000 0.431 23 I N 2.555 123.158 120.570 0.056 0.000 2.362 23 I HA 0.425 4.595 4.170 0.000 0.000 0.289 23 I C 0.076 176.222 176.117 0.048 0.000 0.994 23 I CA -0.232 61.084 61.300 0.027 0.000 1.158 23 I CB 1.785 39.791 38.000 0.011 0.000 1.315 23 I HN 0.475 nan 8.210 nan 0.000 0.451 24 T N 6.342 120.920 114.554 0.040 0.000 2.933 24 T HA 0.475 4.825 4.350 0.000 0.000 0.305 24 T C -2.537 172.195 174.700 0.054 0.000 1.092 24 T CA -1.344 60.793 62.100 0.062 0.000 1.008 24 T CB 1.839 70.763 68.868 0.094 0.000 1.102 24 T HN 0.419 nan 8.240 nan 0.000 0.469 25 P HA 0.249 nan 4.420 nan 0.000 0.218 25 P C -0.533 176.809 177.300 0.072 0.000 1.793 25 P CA -0.436 62.698 63.100 0.057 0.000 0.941 25 P CB -0.325 31.408 31.700 0.055 0.000 1.919 26 L N 1.197 122.468 121.223 0.080 0.000 2.356 26 L HA 0.190 4.530 4.340 0.000 0.000 0.282 26 L C 1.060 177.983 176.870 0.088 0.000 1.132 26 L CA 0.362 55.266 54.840 0.106 0.000 0.923 26 L CB -0.102 42.044 42.059 0.145 0.000 1.278 26 L HN 0.030 nan 8.230 nan 0.000 0.436 27 E N 2.389 122.635 120.200 0.077 0.000 2.364 27 E HA 0.072 4.422 4.350 0.000 0.000 0.196 27 E C 0.136 176.769 176.600 0.054 0.000 0.990 27 E CA 0.118 56.553 56.400 0.057 0.000 0.886 27 E CB 0.549 30.276 29.700 0.044 0.000 0.866 27 E HN 0.411 nan 8.360 nan 0.000 0.493 28 K N 1.924 122.366 120.400 0.071 0.000 2.221 28 K HA 0.304 4.624 4.320 0.000 0.000 0.258 28 K C -2.759 173.901 176.600 0.100 0.000 0.944 28 K CA -2.528 53.796 56.287 0.061 0.000 0.823 28 K CB 1.321 33.856 32.500 0.059 0.000 1.113 28 K HN -0.272 nan 8.250 nan 0.000 0.431 29 P HA -0.093 nan 4.420 nan 0.000 0.265 29 P C -0.848 176.608 177.300 0.260 0.000 1.187 29 P CA -0.330 62.861 63.100 0.152 0.000 0.766 29 P CB 0.327 32.062 31.700 0.059 0.000 0.820 30 L N 3.419 124.834 121.223 0.319 0.000 2.331 30 L HA 0.153 4.493 4.340 0.000 0.000 0.278 30 L C 1.328 178.507 176.870 0.515 0.000 1.106 30 L CA 0.663 55.726 54.840 0.372 0.000 0.824 30 L CB 0.459 42.692 42.059 0.290 0.000 1.142 30 L HN 0.499 nan 8.230 nan 0.000 0.443 31 Q N 1.901 121.981 119.800 0.467 0.000 2.422 31 Q HA 0.226 4.566 4.340 0.000 0.000 0.255 31 Q C -0.456 175.683 176.000 0.231 0.000 0.864 31 Q CA 0.107 56.123 55.803 0.354 0.000 0.968 31 Q CB 0.852 29.791 28.738 0.336 0.000 1.130 31 Q HN 0.685 nan 8.270 nan 0.000 0.556 32 N N -0.247 118.627 118.700 0.289 0.000 2.284 32 N HA 0.478 5.218 4.740 0.000 0.000 0.289 32 N C -1.349 174.399 175.510 0.396 0.000 1.179 32 N CA -0.292 52.867 53.050 0.182 0.000 0.774 32 N CB 1.988 40.508 38.487 0.055 0.000 1.548 32 N HN 0.178 nan 8.380 nan 0.000 0.473 33 F N -2.190 117.866 119.950 0.176 0.000 2.799 33 F HA 0.662 5.189 4.527 0.000 0.000 0.316 33 F C -1.619 174.278 175.800 0.162 0.000 1.155 33 F CA -0.646 57.468 58.000 0.190 0.000 0.916 33 F CB 1.254 40.373 39.000 0.197 0.000 1.294 33 F HN 0.201 nan 8.300 nan 0.000 0.447 34 T N 2.930 117.761 114.554 0.461 0.000 2.971 34 T HA 0.636 4.986 4.350 0.000 0.000 0.304 34 T C -2.124 172.914 174.700 0.563 0.000 1.038 34 T CA -0.436 61.856 62.100 0.320 0.000 1.007 34 T CB 1.681 70.633 68.868 0.141 0.000 1.055 34 T HN 0.861 nan 8.240 nan 0.000 0.451 35 L N 3.185 124.645 121.223 0.395 0.000 2.381 35 L HA 0.853 5.193 4.340 0.000 0.000 0.274 35 L C -1.397 175.616 176.870 0.239 0.000 0.988 35 L CA -0.386 54.636 54.840 0.304 0.000 0.824 35 L CB 0.981 43.110 42.059 0.118 0.000 1.263 35 L HN 0.859 nan 8.230 nan 0.000 0.410 36 c N 5.039 123.829 118.600 0.317 0.000 2.698 36 c HA 0.928 5.498 4.570 0.000 0.000 0.309 36 c C -0.855 173.367 174.090 0.219 0.000 1.186 36 c CA -0.782 55.626 56.329 0.131 0.000 1.474 36 c CB 0.932 43.629 42.510 0.311 0.000 2.020 36 c HN 0.820 nan 8.230 nan 0.000 0.474 37 F N -0.449 119.466 119.950 -0.058 0.000 2.799 37 F HA 0.691 5.218 4.527 0.000 0.000 0.316 37 F C -1.197 174.623 175.800 0.034 0.000 1.155 37 F CA -1.211 56.778 58.000 -0.019 0.000 0.916 37 F CB 0.789 39.770 39.000 -0.031 0.000 1.294 37 F HN 0.422 nan 8.300 nan 0.000 0.447 38 R N 1.299 122.025 120.500 0.376 0.000 2.604 38 R HA 0.937 5.277 4.340 0.000 0.000 0.287 38 R C -1.149 175.538 176.300 0.644 0.000 0.970 38 R CA -1.097 55.289 56.100 0.477 0.000 0.946 38 R CB 2.024 32.622 30.300 0.497 0.000 1.127 38 R HN 1.014 nan 8.270 nan 0.000 0.473 39 A N 1.884 125.068 122.820 0.608 0.000 2.515 39 A HA 0.556 4.876 4.320 0.000 0.000 0.298 39 A C -2.027 175.750 177.584 0.322 0.000 1.059 39 A CA -0.530 51.846 52.037 0.565 0.000 0.698 39 A CB 1.708 21.057 19.000 0.581 0.000 1.289 39 A HN 0.626 nan 8.150 nan 0.000 0.404 40 Y N 1.232 121.534 120.300 0.003 0.000 2.315 40 Y HA 0.688 5.238 4.550 0.000 0.000 0.324 40 Y C -0.509 175.277 175.900 -0.189 0.000 1.062 40 Y CA -0.975 56.885 58.100 -0.401 0.000 1.159 40 Y CB 1.628 39.298 38.460 -1.315 0.000 1.145 40 Y HN 1.029 nan 8.280 nan 0.000 0.442 41 S N 3.503 119.152 115.700 -0.086 0.000 2.537 41 S HA 0.444 4.914 4.470 0.000 0.000 0.270 41 S C -1.206 173.280 174.600 -0.190 0.000 1.142 41 S CA -0.563 57.442 58.200 -0.326 0.000 0.870 41 S CB 0.996 63.904 63.200 -0.487 0.000 1.112 41 S HN 0.669 nan 8.310 nan 0.000 0.466 42 D N 2.645 122.888 120.400 -0.261 0.000 2.559 42 D HA 0.259 4.899 4.640 0.000 0.000 0.234 42 D C -0.089 176.282 176.300 0.117 0.000 1.226 42 D CA -0.355 53.560 54.000 -0.142 0.000 0.830 42 D CB -0.026 40.577 40.800 -0.329 0.000 1.028 42 D HN 0.244 nan 8.370 nan 0.000 0.492 43 L N 0.784 122.045 121.223 0.064 0.000 2.367 43 L HA 0.256 4.596 4.340 0.000 0.000 0.275 43 L C 1.336 178.324 176.870 0.196 0.000 1.129 43 L CA 0.304 55.170 54.840 0.043 0.000 0.839 43 L CB 1.334 43.267 42.059 -0.209 0.000 1.133 43 L HN -0.023 nan 8.230 nan 0.000 0.453 44 S N 2.925 118.683 115.700 0.098 0.000 2.439 44 S HA 0.089 4.559 4.470 0.000 0.000 0.224 44 S C 0.750 175.300 174.600 -0.083 0.000 1.029 44 S CA 0.062 58.207 58.200 -0.092 0.000 0.946 44 S CB 0.003 63.162 63.200 -0.068 0.000 0.797 44 S HN 0.720 nan 8.310 nan 0.000 0.504 45 R N 1.302 121.806 120.500 0.007 0.000 2.747 45 R HA 0.617 4.957 4.340 0.000 0.000 0.278 45 R C 0.105 176.415 176.300 0.016 0.000 1.153 45 R CA -0.246 55.857 56.100 0.006 0.000 1.206 45 R CB 0.135 30.454 30.300 0.031 0.000 1.161 45 R HN 0.072 nan 8.270 nan 0.000 0.589 46 A N 0.559 123.337 122.820 -0.070 0.000 2.351 46 A HA 0.467 4.787 4.320 0.000 0.000 0.257 46 A C -1.005 176.474 177.584 -0.175 0.000 1.087 46 A CA -0.476 51.388 52.037 -0.288 0.000 0.798 46 A CB 0.000 18.848 19.000 -0.254 0.000 1.033 46 A HN 0.747 nan 8.150 nan 0.000 0.488 47 Y N -0.827 119.217 120.300 -0.427 0.000 2.592 47 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 47 Y C -0.250 175.484 175.900 -0.276 0.000 1.136 47 Y CA -0.843 57.122 58.100 -0.225 0.000 1.042 47 Y CB 0.721 39.163 38.460 -0.030 0.000 1.325 47 Y HN 0.605 nan 8.280 nan 0.000 0.457 48 S N 2.022 117.842 115.700 0.199 0.000 2.523 48 S HA 0.322 4.792 4.470 0.000 0.000 0.275 48 S C 0.191 174.905 174.600 0.190 0.000 1.281 48 S CA -0.502 57.850 58.200 0.253 0.000 1.050 48 S CB 0.493 63.839 63.200 0.243 0.000 0.937 48 S HN 0.692 nan 8.310 nan 0.000 0.492 49 L N 4.290 125.622 121.223 0.182 0.000 2.221 49 L HA 0.518 4.858 4.340 0.000 0.000 0.202 49 L C 0.134 176.971 176.870 -0.055 0.000 1.074 49 L CA 1.156 56.035 54.840 0.064 0.000 0.795 49 L CB -0.620 41.635 42.059 0.327 0.000 0.960 49 L HN 0.807 nan 8.230 nan 0.000 0.458 50 F N -0.495 119.411 119.950 -0.074 0.000 2.787 50 F HA 0.404 4.931 4.527 0.000 0.000 0.340 50 F C -0.358 175.455 175.800 0.021 0.000 1.232 50 F CA -0.608 57.335 58.000 -0.096 0.000 1.051 50 F CB 1.313 40.259 39.000 -0.089 0.000 1.330 50 F HN -0.297 nan 8.300 nan 0.000 0.522 51 S N 5.356 120.889 115.700 -0.279 0.000 2.462 51 S HA 0.585 5.056 4.470 0.000 0.000 0.294 51 S C -1.840 172.623 174.600 -0.228 0.000 1.144 51 S CA -0.259 57.849 58.200 -0.153 0.000 1.088 51 S CB 0.775 63.896 63.200 -0.131 0.000 1.009 51 S HN 0.592 nan 8.310 nan 0.000 0.484 52 Y N 5.061 125.267 120.300 -0.157 0.000 2.344 52 Y HA 0.534 5.084 4.550 0.000 0.000 0.328 52 Y C -1.299 174.598 175.900 -0.005 0.000 1.067 52 Y CA -0.958 57.082 58.100 -0.100 0.000 1.247 52 Y CB 0.513 38.988 38.460 0.025 0.000 1.113 52 Y HN 0.638 nan 8.280 nan 0.000 0.465 53 N N 2.390 121.122 118.700 0.053 0.000 2.335 53 N HA 0.639 5.379 4.740 0.000 0.000 0.304 53 N C -0.706 174.918 175.510 0.190 0.000 1.135 53 N CA -0.386 52.748 53.050 0.140 0.000 0.817 53 N CB 2.066 40.629 38.487 0.126 0.000 1.294 53 N HN 0.635 nan 8.380 nan 0.000 0.497 54 T N -2.491 112.190 114.554 0.211 0.000 2.926 54 T HA 0.412 4.762 4.350 0.000 0.000 0.289 54 T C -0.151 174.444 174.700 -0.176 0.000 1.054 54 T CA -0.843 61.315 62.100 0.096 0.000 1.015 54 T CB 1.156 70.061 68.868 0.062 0.000 1.167 54 T HN 0.337 nan 8.240 nan 0.000 0.526 55 Q N -0.036 119.360 119.800 -0.672 0.000 2.286 55 Q HA 0.381 4.721 4.340 0.000 0.000 0.290 55 Q C 1.532 177.405 176.000 -0.211 0.000 1.049 55 Q CA 1.727 57.183 55.803 -0.578 0.000 0.923 55 Q CB -0.296 28.076 28.738 -0.611 0.000 1.183 55 Q HN 1.317 nan 8.270 nan 0.000 0.383 56 G N 3.306 112.035 108.800 -0.119 0.000 2.189 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 56 G C -0.338 174.556 174.900 -0.011 0.000 0.975 56 G CA 0.202 45.272 45.100 -0.051 0.000 0.644 56 G HN 0.496 nan 8.290 nan 0.000 0.537 57 R N 0.557 121.058 120.500 0.003 0.000 2.439 57 R HA 0.545 4.885 4.340 0.000 0.000 0.310 57 R C -1.239 175.096 176.300 0.058 0.000 0.955 57 R CA -0.922 55.204 56.100 0.044 0.000 0.853 57 R CB 1.501 31.847 30.300 0.077 0.000 1.171 57 R HN 0.292 nan 8.270 nan 0.000 0.449 58 D N 1.694 122.117 120.400 0.038 0.000 2.163 58 D HA 0.223 4.863 4.640 0.000 0.000 0.248 58 D C -0.289 176.011 176.300 -0.001 0.000 1.035 58 D CA -0.115 53.896 54.000 0.018 0.000 0.872 58 D CB 0.743 41.537 40.800 -0.009 0.000 1.183 58 D HN 0.352 nan 8.370 nan 0.000 0.445 59 N N 2.248 120.931 118.700 -0.028 0.000 2.714 59 N HA -0.212 4.528 4.740 0.000 0.000 0.253 59 N C 0.434 175.960 175.510 0.026 0.000 1.024 59 N CA 0.726 53.734 53.050 -0.071 0.000 0.726 59 N CB -0.852 37.494 38.487 -0.237 0.000 0.908 59 N HN 0.580 nan 8.380 nan 0.000 0.542 60 E N 0.108 120.370 120.200 0.104 0.000 2.072 60 E HA 0.065 4.415 4.350 0.000 0.000 0.190 60 E C 0.314 176.925 176.600 0.018 0.000 0.982 60 E CA 0.869 57.344 56.400 0.125 0.000 0.803 60 E CB 0.203 30.078 29.700 0.291 0.000 0.755 60 E HN 0.439 nan 8.360 nan 0.000 0.453 61 L N 0.592 121.841 121.223 0.043 0.000 2.611 61 L HA 0.459 4.799 4.340 0.000 0.000 0.263 61 L C -2.167 174.789 176.870 0.144 0.000 0.969 61 L CA -0.918 53.881 54.840 -0.070 0.000 0.894 61 L CB 1.554 43.294 42.059 -0.531 0.000 1.229 61 L HN 0.026 nan 8.230 nan 0.000 0.416 62 L N 5.915 127.256 121.223 0.197 0.000 2.438 62 L HA 0.754 5.094 4.340 0.000 0.000 0.270 62 L C -1.474 175.631 176.870 0.390 0.000 0.972 62 L CA -0.396 54.595 54.840 0.253 0.000 0.831 62 L CB 2.293 44.362 42.059 0.017 0.000 1.273 62 L HN 0.305 nan 8.230 nan 0.000 0.405 63 V N 5.957 126.136 119.914 0.442 0.000 2.318 63 V HA 0.360 4.480 4.120 0.000 0.000 0.271 63 V C -0.945 175.442 176.094 0.488 0.000 1.030 63 V CA -0.364 62.230 62.300 0.491 0.000 0.844 63 V CB 0.621 32.750 31.823 0.511 0.000 1.015 63 V HN 0.708 nan 8.190 nan 0.000 0.460 64 Y N 4.380 124.867 120.300 0.312 0.000 2.429 64 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 64 Y C 0.051 175.991 175.900 0.067 0.000 1.004 64 Y CA -1.213 56.993 58.100 0.176 0.000 1.075 64 Y CB 1.833 40.417 38.460 0.208 0.000 1.214 64 Y HN 0.555 nan 8.280 nan 0.000 0.455 65 K N 4.794 124.883 120.400 -0.518 0.000 2.334 65 K HA 0.214 4.534 4.320 0.000 0.000 0.265 65 K C 0.397 176.556 176.600 -0.736 0.000 1.039 65 K CA -0.371 55.533 56.287 -0.639 0.000 0.920 65 K CB 0.822 32.822 32.500 -0.833 0.000 1.160 65 K HN 0.728 nan 8.250 nan 0.000 0.451 66 E N 3.647 123.597 120.200 -0.415 0.000 2.051 66 E HA -0.162 4.188 4.350 0.000 0.000 0.192 66 E C 0.392 176.819 176.600 -0.288 0.000 0.991 66 E CA 1.394 57.645 56.400 -0.248 0.000 0.799 66 E CB -0.013 29.615 29.700 -0.121 0.000 0.748 66 E HN 0.763 nan 8.360 nan 0.000 0.449 67 R N -2.390 117.899 120.500 -0.351 0.000 2.944 67 R HA 0.298 4.638 4.340 0.000 0.000 0.270 67 R C -0.915 175.168 176.300 -0.361 0.000 0.989 67 R CA -0.708 55.204 56.100 -0.313 0.000 0.853 67 R CB 0.526 30.693 30.300 -0.222 0.000 1.430 67 R HN -0.182 nan 8.270 nan 0.000 0.450 68 V N 1.293 121.016 119.914 -0.319 0.000 2.599 68 V HA 0.284 4.404 4.120 0.000 0.000 0.300 68 V C 1.480 177.437 176.094 -0.229 0.000 1.034 68 V CA 1.534 63.668 62.300 -0.277 0.000 1.115 68 V CB 0.475 32.141 31.823 -0.263 0.000 0.934 68 V HN 1.062 nan 8.190 nan 0.000 0.485 69 G N 3.612 112.285 108.800 -0.212 0.000 2.179 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 69 G C 0.015 174.798 174.900 -0.195 0.000 1.010 69 G CA 0.554 45.580 45.100 -0.123 0.000 0.736 69 G HN 0.842 nan 8.290 nan 0.000 0.513 70 E N -0.556 119.383 120.200 -0.434 0.000 2.343 70 E HA 0.551 4.901 4.350 0.000 0.000 0.260 70 E C -1.064 175.190 176.600 -0.578 0.000 0.908 70 E CA -0.799 55.384 56.400 -0.361 0.000 0.814 70 E CB 0.897 30.443 29.700 -0.256 0.000 1.302 70 E HN 0.257 nan 8.360 nan 0.000 0.408 71 Y N 0.940 121.053 120.300 -0.312 0.000 2.377 71 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 71 Y C 0.246 175.971 175.900 -0.292 0.000 1.011 71 Y CA -0.600 57.280 58.100 -0.366 0.000 1.093 71 Y CB 2.205 40.254 38.460 -0.685 0.000 1.201 71 Y HN 0.259 nan 8.280 nan 0.000 0.455 72 S N 3.162 118.943 115.700 0.136 0.000 2.532 72 S HA 0.685 5.155 4.470 0.000 0.000 0.301 72 S C -1.608 173.269 174.600 0.462 0.000 1.083 72 S CA -0.657 57.684 58.200 0.235 0.000 1.025 72 S CB 1.642 64.968 63.200 0.210 0.000 1.056 72 S HN 0.493 nan 8.310 nan 0.000 0.494 73 L N 2.673 124.116 121.223 0.367 0.000 2.385 73 L HA 0.625 4.965 4.340 0.000 0.000 0.273 73 L C -2.117 174.807 176.870 0.090 0.000 0.990 73 L CA -0.384 54.652 54.840 0.326 0.000 0.821 73 L CB 1.033 43.228 42.059 0.226 0.000 1.279 73 L HN 0.631 nan 8.230 nan 0.000 0.412 74 Y N 5.625 125.966 120.300 0.069 0.000 2.352 74 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 74 Y C -0.306 175.515 175.900 -0.131 0.000 0.992 74 Y CA -0.699 57.391 58.100 -0.016 0.000 1.100 74 Y CB 1.819 40.274 38.460 -0.008 0.000 1.192 74 Y HN 0.316 nan 8.280 nan 0.000 0.458 75 I N 2.839 123.337 120.570 -0.120 0.000 2.468 75 I HA 0.293 4.463 4.170 0.000 0.000 0.284 75 I C 0.528 176.365 176.117 -0.467 0.000 1.038 75 I CA -0.833 60.224 61.300 -0.405 0.000 1.083 75 I CB 1.082 38.604 38.000 -0.796 0.000 1.223 75 I HN 0.838 nan 8.210 nan 0.000 0.443 76 G N 6.696 115.254 108.800 -0.402 0.000 2.372 76 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 76 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 76 G C 0.956 175.668 174.900 -0.313 0.000 1.005 76 G CA 0.770 45.603 45.100 -0.444 0.000 1.173 76 G HN 0.857 nan 8.290 nan 0.000 0.511 77 R N -2.294 118.173 120.500 -0.055 0.000 4.010 77 R HA -0.226 4.114 4.340 0.000 0.000 0.409 77 R C 0.850 177.290 176.300 0.234 0.000 1.120 77 R CA 1.998 58.158 56.100 0.101 0.000 1.244 77 R CB -1.727 28.600 30.300 0.045 0.000 1.799 77 R HN 0.835 nan 8.270 nan 0.000 0.559 78 H N 0.088 119.140 119.070 -0.031 0.000 2.496 78 H HA 0.485 5.041 4.556 0.000 0.000 0.342 78 H C 0.100 175.301 175.328 -0.211 0.000 1.170 78 H CA -0.808 55.179 56.048 -0.101 0.000 1.274 78 H CB 1.448 31.129 29.762 -0.134 0.000 1.538 78 H HN -0.036 nan 8.280 nan 0.000 0.542 79 K N 1.638 121.928 120.400 -0.184 0.000 2.464 79 K HA 0.437 4.757 4.320 0.000 0.000 0.253 79 K C -1.678 174.788 176.600 -0.224 0.000 0.933 79 K CA -0.746 55.281 56.287 -0.433 0.000 0.801 79 K CB 1.972 33.978 32.500 -0.824 0.000 1.271 79 K HN 0.427 nan 8.250 nan 0.000 0.430 80 V N -0.733 119.094 119.914 -0.145 0.000 2.876 80 V HA 0.715 4.835 4.120 0.000 0.000 0.312 80 V C -1.037 175.078 176.094 0.035 0.000 1.085 80 V CA -0.496 61.792 62.300 -0.020 0.000 0.945 80 V CB 1.767 33.628 31.823 0.063 0.000 1.017 80 V HN 0.782 nan 8.190 nan 0.000 0.428 81 T N 2.537 117.104 114.554 0.022 0.000 2.881 81 T HA 0.684 5.034 4.350 0.000 0.000 0.290 81 T C -0.419 174.268 174.700 -0.022 0.000 1.000 81 T CA -0.434 61.665 62.100 -0.001 0.000 0.978 81 T CB 1.635 70.480 68.868 -0.038 0.000 0.997 81 T HN 0.875 nan 8.240 nan 0.000 0.443 82 S N 2.194 117.836 115.700 -0.096 0.000 2.526 82 S HA 0.511 4.981 4.470 0.000 0.000 0.293 82 S C -0.438 174.091 174.600 -0.119 0.000 1.092 82 S CA -1.041 57.102 58.200 -0.095 0.000 0.980 82 S CB 1.499 64.667 63.200 -0.054 0.000 1.048 82 S HN 0.522 nan 8.310 nan 0.000 0.483 83 K N 1.118 121.471 120.400 -0.078 0.000 2.087 83 K HA 0.774 5.094 4.320 0.000 0.000 0.255 83 K C -0.909 175.665 176.600 -0.043 0.000 0.988 83 K CA -0.695 55.555 56.287 -0.062 0.000 0.915 83 K CB 1.584 34.048 32.500 -0.059 0.000 1.043 83 K HN 0.299 nan 8.250 nan 0.000 0.457 84 V N 2.602 122.507 119.914 -0.014 0.000 3.120 84 V HA 0.372 4.492 4.120 0.000 0.000 0.303 84 V C -1.536 174.564 176.094 0.009 0.000 1.238 84 V CA -0.887 61.412 62.300 -0.002 0.000 1.008 84 V CB 1.971 33.810 31.823 0.028 0.000 1.064 84 V HN 0.637 nan 8.190 nan 0.000 0.434 85 I N 5.175 125.748 120.570 0.004 0.000 2.352 85 I HA 0.484 4.654 4.170 0.000 0.000 0.290 85 I C 0.036 176.176 176.117 0.038 0.000 1.036 85 I CA 0.174 61.481 61.300 0.012 0.000 1.336 85 I CB 0.828 38.830 38.000 0.004 0.000 1.407 85 I HN 0.815 nan 8.210 nan 0.000 0.497 86 E N 5.817 126.048 120.200 0.052 0.000 2.413 86 E HA 0.525 4.875 4.350 0.000 0.000 0.277 86 E C -1.596 175.063 176.600 0.099 0.000 0.958 86 E CA -1.230 55.221 56.400 0.084 0.000 0.779 86 E CB 1.741 31.515 29.700 0.124 0.000 1.278 86 E HN 0.312 nan 8.360 nan 0.000 0.456 87 K N 0.655 121.125 120.400 0.116 0.000 2.090 87 K HA 0.518 4.838 4.320 0.000 0.000 0.250 87 K C -1.143 175.593 176.600 0.226 0.000 1.004 87 K CA -0.656 55.712 56.287 0.135 0.000 0.919 87 K CB 0.767 33.322 32.500 0.092 0.000 1.045 87 K HN 0.444 nan 8.250 nan 0.000 0.471 88 F N 1.729 121.701 119.950 0.036 0.000 2.573 88 F HA 0.413 4.940 4.527 0.000 0.000 0.316 88 F C -2.570 173.251 175.800 0.035 0.000 1.148 88 F CA -2.015 56.009 58.000 0.039 0.000 0.940 88 F CB 1.089 40.102 39.000 0.023 0.000 1.214 88 F HN 0.374 nan 8.300 nan 0.000 0.448 89 P HA 0.908 nan 4.420 nan 0.000 0.283 89 P C -1.752 175.524 177.300 -0.041 0.000 1.271 89 P CA -0.742 62.066 63.100 -0.486 0.000 0.841 89 P CB 1.820 33.150 31.700 -0.617 0.000 1.122 90 A N 0.785 123.679 122.820 0.122 0.000 2.590 90 A HA 0.590 4.910 4.320 0.000 0.000 0.296 90 A C -3.090 174.494 177.584 -0.001 0.000 1.050 90 A CA -1.100 50.974 52.037 0.061 0.000 0.697 90 A CB 0.258 19.290 19.000 0.053 0.000 1.277 90 A HN 0.359 nan 8.150 nan 0.000 0.411 91 P HA 0.439 nan 4.420 nan 0.000 0.272 91 P C -0.694 176.629 177.300 0.038 0.000 1.223 91 P CA -0.187 62.684 63.100 -0.382 0.000 0.784 91 P CB 1.041 32.430 31.700 -0.519 0.000 0.923 92 V N 1.961 121.978 119.914 0.172 0.000 3.007 92 V HA 0.401 4.521 4.120 0.000 0.000 0.311 92 V C -1.473 174.799 176.094 0.297 0.000 1.120 92 V CA -0.606 61.834 62.300 0.233 0.000 0.980 92 V CB 2.106 34.065 31.823 0.227 0.000 1.033 92 V HN 0.619 nan 8.190 nan 0.000 0.429 93 H N 6.182 125.339 119.070 0.144 0.000 2.708 93 H HA 0.521 5.077 4.556 0.000 0.000 0.320 93 H C -1.350 173.932 175.328 -0.076 0.000 0.991 93 H CA -0.443 55.671 56.048 0.111 0.000 1.243 93 H CB 1.314 31.269 29.762 0.322 0.000 1.446 93 H HN 0.586 nan 8.280 nan 0.000 0.502 94 I N 4.881 125.064 120.570 -0.644 0.000 2.412 94 I HA 0.234 4.404 4.170 0.000 0.000 0.296 94 I C -0.326 175.375 176.117 -0.694 0.000 0.987 94 I CA -0.636 60.270 61.300 -0.658 0.000 1.180 94 I CB 1.615 39.138 38.000 -0.795 0.000 1.340 94 I HN 0.495 nan 8.210 nan 0.000 0.455 95 c N 5.830 124.244 118.600 -0.310 0.000 2.446 95 c HA 0.573 5.143 4.570 0.000 0.000 0.329 95 c C -0.274 173.792 174.090 -0.040 0.000 1.166 95 c CA -0.629 55.607 56.329 -0.156 0.000 1.341 95 c CB 1.509 43.961 42.510 -0.096 0.000 1.970 95 c HN 0.573 nan 8.230 nan 0.000 0.452 96 V N 4.878 124.745 119.914 -0.078 0.000 2.680 96 V HA 0.941 5.061 4.120 0.000 0.000 0.309 96 V C -0.325 175.667 176.094 -0.170 0.000 1.052 96 V CA 0.141 62.295 62.300 -0.244 0.000 0.908 96 V CB 2.239 33.813 31.823 -0.415 0.000 1.001 96 V HN 1.018 nan 8.190 nan 0.000 0.431 97 S N 5.534 121.076 115.700 -0.263 0.000 2.549 97 S HA 0.778 5.248 4.470 0.000 0.000 0.280 97 S C -1.511 172.852 174.600 -0.395 0.000 1.109 97 S CA -0.663 57.322 58.200 -0.357 0.000 0.905 97 S CB 1.735 64.811 63.200 -0.208 0.000 1.081 97 S HN 1.171 nan 8.310 nan 0.000 0.477 98 W N 1.850 122.589 121.300 -0.935 0.000 3.032 98 W HA 0.667 5.327 4.660 0.000 0.000 0.335 98 W C -1.447 174.811 176.519 -0.435 0.000 1.154 98 W CA -0.492 56.470 57.345 -0.638 0.000 1.204 98 W CB 1.612 30.694 29.460 -0.630 0.000 1.416 98 W HN 0.934 nan 8.180 nan 0.000 0.521 99 E N 3.724 123.318 120.200 -1.010 0.000 2.283 99 E HA 0.213 4.563 4.350 0.000 0.000 0.258 99 E C 0.041 175.859 176.600 -1.303 0.000 0.893 99 E CA -0.122 55.753 56.400 -0.876 0.000 0.798 99 E CB 2.171 31.580 29.700 -0.485 0.000 1.242 99 E HN 0.420 nan 8.360 nan 0.000 0.414 100 S N 2.960 117.876 115.700 -1.308 0.000 2.372 100 S HA -0.240 4.230 4.470 0.000 0.000 0.227 100 S C 1.808 176.078 174.600 -0.551 0.000 1.044 100 S CA 2.562 60.137 58.200 -1.042 0.000 1.050 100 S CB -0.276 62.533 63.200 -0.651 0.000 0.901 100 S HN 0.692 nan 8.310 nan 0.000 0.447 101 S N 1.223 116.682 115.700 -0.401 0.000 2.365 101 S HA -0.155 4.315 4.470 0.000 0.000 0.225 101 S C 2.065 176.540 174.600 -0.209 0.000 1.039 101 S CA 1.915 59.970 58.200 -0.241 0.000 1.033 101 S CB -0.999 62.096 63.200 -0.175 0.000 0.887 101 S HN 0.807 nan 8.310 nan 0.000 0.447 102 S N -0.213 115.332 115.700 -0.258 0.000 2.497 102 S HA 0.504 4.974 4.470 0.000 0.000 0.218 102 S C 1.723 176.212 174.600 -0.185 0.000 1.023 102 S CA 0.553 58.641 58.200 -0.187 0.000 0.913 102 S CB -0.269 62.829 63.200 -0.171 0.000 0.800 102 S HN 1.550 nan 8.310 nan 0.000 0.505 103 G N 1.533 110.135 108.800 -0.331 0.000 2.184 103 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 103 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 103 G C 0.021 174.857 174.900 -0.107 0.000 0.975 103 G CA 0.166 45.145 45.100 -0.201 0.000 0.642 103 G HN 0.504 nan 8.290 nan 0.000 0.536 104 I N 1.839 122.282 120.570 -0.211 0.000 2.494 104 I HA 0.447 4.617 4.170 0.000 0.000 0.289 104 I C 1.090 177.171 176.117 -0.059 0.000 1.106 104 I CA -0.060 61.180 61.300 -0.100 0.000 1.369 104 I CB 0.194 38.125 38.000 -0.114 0.000 1.410 104 I HN 0.387 nan 8.210 nan 0.000 0.523 105 A N 6.976 129.843 122.820 0.080 0.000 2.309 105 A HA 0.486 4.806 4.320 0.000 0.000 0.298 105 A C 0.165 177.719 177.584 -0.051 0.000 1.165 105 A CA -0.496 51.577 52.037 0.060 0.000 0.821 105 A CB 0.669 19.721 19.000 0.088 0.000 1.102 105 A HN 0.760 nan 8.150 nan 0.000 0.500 106 E N 2.496 122.610 120.200 -0.142 0.000 2.244 106 E HA 0.506 4.856 4.350 0.000 0.000 0.260 106 E C -1.816 174.717 176.600 -0.112 0.000 0.884 106 E CA -0.347 56.008 56.400 -0.075 0.000 0.777 106 E CB 0.802 30.516 29.700 0.024 0.000 1.197 106 E HN 0.508 nan 8.360 nan 0.000 0.416 107 F N 2.926 122.847 119.950 -0.048 0.000 2.397 107 F HA 0.446 4.973 4.527 0.000 0.000 0.331 107 F C -0.438 175.272 175.800 -0.151 0.000 1.090 107 F CA -0.188 57.776 58.000 -0.060 0.000 1.065 107 F CB 0.969 39.896 39.000 -0.121 0.000 1.184 107 F HN 0.442 nan 8.300 nan 0.000 0.499 108 W N 5.247 126.558 121.300 0.018 0.000 2.516 108 W HA 0.453 5.113 4.660 -0.000 0.000 0.293 108 W C -1.349 175.079 176.519 -0.152 0.000 1.006 108 W CA -0.515 56.783 57.345 -0.079 0.000 1.483 108 W CB 0.750 30.149 29.460 -0.101 0.000 1.316 108 W HN 0.042 nan 8.180 nan 0.000 0.411 109 I N 4.461 125.007 120.570 -0.040 0.000 2.337 109 I HA 0.059 4.229 4.170 0.000 0.000 0.291 109 I C 0.641 176.700 176.117 -0.096 0.000 1.046 109 I CA -0.454 60.770 61.300 -0.127 0.000 1.324 109 I CB 0.333 38.218 38.000 -0.192 0.000 1.409 109 I HN 0.474 nan 8.210 nan 0.000 0.494 110 N N 5.576 124.213 118.700 -0.104 0.000 2.705 110 N HA -0.205 4.535 4.740 0.000 0.000 0.255 110 N C 1.145 176.231 175.510 -0.708 0.000 1.008 110 N CA 1.086 53.949 53.050 -0.313 0.000 0.742 110 N CB -0.848 37.609 38.487 -0.049 0.000 0.906 110 N HN 1.098 nan 8.380 nan 0.000 0.541 111 G N -1.637 106.764 108.800 -0.664 0.000 2.166 111 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 111 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 111 G C 0.146 175.110 174.900 0.106 0.000 0.986 111 G CA 1.005 45.895 45.100 -0.350 0.000 0.683 111 G HN 0.549 nan 8.290 nan 0.000 0.527 112 T N 2.827 117.408 114.554 0.045 0.000 2.792 112 T HA 0.593 4.943 4.350 0.000 0.000 0.280 112 T C -2.540 171.968 174.700 -0.321 0.000 0.990 112 T CA -0.948 61.109 62.100 -0.073 0.000 0.960 112 T CB 3.111 71.919 68.868 -0.099 0.000 0.939 112 T HN 0.130 nan 8.240 nan 0.000 0.439 113 P HA 0.332 nan 4.420 nan 0.000 0.286 113 P C -0.512 176.442 177.300 -0.576 0.000 1.269 113 P CA -0.467 61.897 63.100 -1.226 0.000 0.787 113 P CB 0.912 31.624 31.700 -1.647 0.000 0.920 114 L N 2.856 123.830 121.223 -0.414 0.000 2.488 114 L HA 0.400 4.740 4.340 0.000 0.000 0.249 114 L C 0.823 177.585 176.870 -0.179 0.000 1.151 114 L CA -1.473 53.239 54.840 -0.213 0.000 0.806 114 L CB 0.300 42.290 42.059 -0.116 0.000 1.261 114 L HN 0.108 nan 8.230 nan 0.000 0.484 115 V N 0.826 120.677 119.914 -0.105 0.000 2.655 115 V HA -0.001 4.119 4.120 0.000 0.000 0.300 115 V C 0.488 176.563 176.094 -0.032 0.000 1.044 115 V CA -0.208 62.047 62.300 -0.075 0.000 1.095 115 V CB 0.344 32.135 31.823 -0.053 0.000 0.952 115 V HN 0.591 nan 8.190 nan 0.000 0.485 116 K N 4.338 124.714 120.400 -0.041 0.000 2.326 116 K HA 0.355 4.675 4.320 0.000 0.000 0.275 116 K C -0.284 176.323 176.600 0.012 0.000 1.018 116 K CA -0.407 55.873 56.287 -0.012 0.000 0.962 116 K CB 0.525 33.006 32.500 -0.033 0.000 0.953 116 K HN 0.464 nan 8.250 nan 0.000 0.475 117 K N 0.578 121.003 120.400 0.042 0.000 2.444 117 K HA 0.519 4.839 4.320 0.000 0.000 0.252 117 K C -0.385 176.248 176.600 0.055 0.000 0.993 117 K CA -0.912 55.403 56.287 0.047 0.000 0.847 117 K CB 2.239 34.784 32.500 0.075 0.000 1.340 117 K HN 0.803 nan 8.250 nan 0.000 0.446 118 G N 1.020 109.851 108.800 0.052 0.000 2.542 118 G HA2 0.761 4.721 3.960 0.000 0.000 0.311 118 G HA3 0.761 4.721 3.960 0.000 0.000 0.311 118 G C -1.062 173.901 174.900 0.106 0.000 1.298 118 G CA -0.698 44.448 45.100 0.077 0.000 0.973 118 G HN 0.514 nan 8.290 nan 0.000 0.487 119 L N -0.945 120.402 121.223 0.206 0.000 2.582 119 L HA 0.740 5.080 4.340 0.000 0.000 0.257 119 L C 0.071 177.159 176.870 0.363 0.000 0.974 119 L CA -1.397 53.570 54.840 0.211 0.000 0.851 119 L CB 1.873 44.006 42.059 0.124 0.000 1.424 119 L HN 0.630 nan 8.230 nan 0.000 0.412 120 R N 1.076 121.753 120.500 0.294 0.000 3.188 120 R HA -0.198 4.142 4.340 0.000 0.000 0.247 120 R C -0.252 176.301 176.300 0.421 0.000 0.918 120 R CA 0.885 57.166 56.100 0.301 0.000 0.629 120 R CB -1.226 29.098 30.300 0.040 0.000 1.087 120 R HN 0.896 nan 8.270 nan 0.000 0.462 121 Q N 0.456 120.399 119.800 0.238 0.000 2.289 121 Q HA 0.227 4.567 4.340 0.000 0.000 0.273 121 Q C 1.151 177.205 176.000 0.090 0.000 1.029 121 Q CA 1.253 57.117 55.803 0.102 0.000 0.896 121 Q CB 0.568 29.328 28.738 0.037 0.000 1.182 121 Q HN 0.551 nan 8.270 nan 0.000 0.385 122 G N 3.181 111.970 108.800 -0.019 0.000 2.137 122 G HA2 -0.334 3.626 3.960 0.000 0.000 0.237 122 G HA3 -0.334 3.626 3.960 0.000 0.000 0.237 122 G C -0.646 174.220 174.900 -0.056 0.000 1.002 122 G CA 0.332 45.383 45.100 -0.081 0.000 0.702 122 G HN 0.694 nan 8.290 nan 0.000 0.515 123 Y N -0.507 119.770 120.300 -0.039 0.000 2.458 123 Y HA 0.741 5.291 4.550 0.000 0.000 0.322 123 Y C -0.418 175.439 175.900 -0.072 0.000 1.259 123 Y CA -1.531 56.613 58.100 0.072 0.000 1.302 123 Y CB 0.985 39.571 38.460 0.210 0.000 1.314 123 Y HN 0.020 nan 8.280 nan 0.000 0.509 124 F N 3.241 123.102 119.950 -0.148 0.000 2.536 124 F HA 0.371 4.898 4.527 0.000 0.000 0.322 124 F C -0.554 175.227 175.800 -0.033 0.000 1.144 124 F CA -1.159 56.872 58.000 0.052 0.000 0.924 124 F CB 1.608 40.578 39.000 -0.050 0.000 1.181 124 F HN 0.369 nan 8.300 nan 0.000 0.438 125 V N 2.409 122.583 119.914 0.434 0.000 2.521 125 V HA 0.289 4.409 4.120 0.000 0.000 0.286 125 V C 0.289 176.548 176.094 0.276 0.000 1.034 125 V CA -0.367 62.144 62.300 0.352 0.000 1.045 125 V CB 0.549 32.445 31.823 0.121 0.000 0.974 125 V HN 0.810 nan 8.190 nan 0.000 0.480 126 E N 4.613 124.959 120.200 0.243 0.000 2.452 126 E HA 0.376 4.726 4.350 0.000 0.000 0.261 126 E C 0.739 177.473 176.600 0.224 0.000 0.987 126 E CA 0.389 56.896 56.400 0.179 0.000 0.926 126 E CB 0.889 30.660 29.700 0.118 0.000 0.934 126 E HN 1.090 nan 8.360 nan 0.000 0.452 127 A N 3.310 126.218 122.820 0.146 0.000 2.262 127 A HA 0.043 4.363 4.320 0.000 0.000 0.273 127 A C -0.097 177.541 177.584 0.090 0.000 1.202 127 A CA -0.219 51.900 52.037 0.137 0.000 0.811 127 A CB 0.166 19.219 19.000 0.089 0.000 1.159 127 A HN 0.809 nan 8.150 nan 0.000 0.505 128 Q N -1.345 118.497 119.800 0.069 0.000 2.443 128 Q HA -0.134 4.206 4.340 0.000 0.000 0.362 128 Q C -2.341 173.693 176.000 0.057 0.000 1.423 128 Q CA 0.561 56.396 55.803 0.052 0.000 1.037 128 Q CB -1.553 27.214 28.738 0.049 0.000 1.208 128 Q HN 0.689 nan 8.270 nan 0.000 0.334 129 P HA 0.393 nan 4.420 nan 0.000 0.289 129 P C -0.883 176.274 177.300 -0.238 0.000 1.300 129 P CA -0.629 62.298 63.100 -0.289 0.000 0.828 129 P CB 1.194 32.195 31.700 -1.165 0.000 1.235 130 K N 0.635 120.826 120.400 -0.348 0.000 2.572 130 K HA 0.496 4.816 4.320 0.000 0.000 0.244 130 K C -0.847 175.544 176.600 -0.348 0.000 0.965 130 K CA -0.259 55.773 56.287 -0.426 0.000 0.943 130 K CB -0.223 31.853 32.500 -0.707 0.000 1.154 130 K HN 0.336 nan 8.250 nan 0.000 0.447 131 I N 5.340 125.729 120.570 -0.301 0.000 2.307 131 I HA 0.269 4.439 4.170 0.000 0.000 0.289 131 I C -0.243 175.718 176.117 -0.261 0.000 1.021 131 I CA -1.129 59.980 61.300 -0.320 0.000 1.224 131 I CB 1.218 39.058 38.000 -0.267 0.000 1.376 131 I HN 0.273 nan 8.210 nan 0.000 0.470 132 V N 6.142 125.889 119.914 -0.278 0.000 2.715 132 V HA 0.644 4.764 4.120 0.000 0.000 0.310 132 V C -1.083 174.851 176.094 -0.266 0.000 1.054 132 V CA -0.691 61.496 62.300 -0.187 0.000 0.928 132 V CB 2.163 33.915 31.823 -0.119 0.000 1.007 132 V HN 0.490 nan 8.190 nan 0.000 0.437 133 L N 4.561 125.686 121.223 -0.164 0.000 2.329 133 L HA 0.940 5.280 4.340 0.000 0.000 0.279 133 L C 0.992 177.718 176.870 -0.240 0.000 1.014 133 L CA 1.264 55.984 54.840 -0.200 0.000 0.814 133 L CB 1.331 43.374 42.059 -0.026 0.000 1.257 133 L HN 1.258 nan 8.230 nan 0.000 0.424 134 G N 1.546 110.011 108.800 -0.559 0.000 2.234 134 G HA2 -0.156 3.804 3.960 0.000 0.000 0.235 134 G HA3 -0.156 3.804 3.960 0.000 0.000 0.235 134 G C 0.241 174.929 174.900 -0.353 0.000 0.997 134 G CA -0.174 44.534 45.100 -0.653 0.000 0.623 134 G HN 0.474 nan 8.290 nan 0.000 0.514 135 Q N -0.467 119.078 119.800 -0.424 0.000 2.501 135 Q HA 0.571 4.911 4.340 0.000 0.000 0.288 135 Q C -1.414 174.343 176.000 -0.404 0.000 1.051 135 Q CA -0.755 54.704 55.803 -0.573 0.000 0.788 135 Q CB 1.796 29.662 28.738 -1.453 0.000 1.469 135 Q HN 0.247 nan 8.270 nan 0.000 0.416 136 E N 1.855 121.913 120.200 -0.238 0.000 2.114 136 E HA 0.210 4.560 4.350 0.000 0.000 0.266 136 E C -1.029 175.610 176.600 0.064 0.000 0.896 136 E CA -0.331 56.035 56.400 -0.058 0.000 0.750 136 E CB 0.968 30.692 29.700 0.040 0.000 1.121 136 E HN 0.450 nan 8.360 nan 0.000 0.413 137 Q N 2.511 122.364 119.800 0.089 0.000 2.364 137 Q HA 0.080 4.420 4.340 0.000 0.000 0.267 137 Q C -0.267 175.775 176.000 0.070 0.000 0.999 137 Q CA 0.271 56.183 55.803 0.182 0.000 0.886 137 Q CB 0.810 29.612 28.738 0.107 0.000 1.243 137 Q HN 0.338 nan 8.270 nan 0.000 0.415 138 D N 0.089 120.521 120.400 0.054 0.000 2.503 138 D HA 0.105 4.745 4.640 0.000 0.000 0.218 138 D C -0.409 175.892 176.300 0.002 0.000 1.183 138 D CA 0.281 54.286 54.000 0.008 0.000 0.827 138 D CB 0.704 41.506 40.800 0.004 0.000 1.034 138 D HN 0.481 nan 8.370 nan 0.000 0.510 139 S N -1.218 114.486 115.700 0.007 0.000 2.752 139 S HA 0.287 4.757 4.470 0.000 0.000 0.284 139 S C -0.980 173.663 174.600 0.071 0.000 1.189 139 S CA -0.811 57.401 58.200 0.020 0.000 0.835 139 S CB 1.080 64.264 63.200 -0.026 0.000 1.192 139 S HN -0.068 nan 8.310 nan 0.000 0.506 140 Y N 1.931 122.196 120.300 -0.059 0.000 2.517 140 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 140 Y C 1.434 177.292 175.900 -0.069 0.000 1.247 140 Y CA 0.416 58.481 58.100 -0.058 0.000 1.774 140 Y CB -0.726 37.703 38.460 -0.052 0.000 1.641 140 Y HN 1.404 nan 8.280 nan 0.000 0.457 141 G N 2.298 110.969 108.800 -0.214 0.000 2.157 141 G HA2 -0.141 3.819 3.960 0.000 0.000 0.239 141 G HA3 -0.141 3.819 3.960 0.000 0.000 0.239 141 G C 0.359 175.118 174.900 -0.235 0.000 0.982 141 G CA -0.002 44.960 45.100 -0.229 0.000 0.650 141 G HN 1.208 nan 8.290 nan 0.000 0.527 142 G N -1.609 107.018 108.800 -0.288 0.000 2.976 142 G HA2 0.631 4.591 3.960 0.000 0.000 0.276 142 G HA3 0.631 4.591 3.960 0.000 0.000 0.276 142 G C 0.057 174.639 174.900 -0.529 0.000 1.207 142 G CA 0.276 44.963 45.100 -0.688 0.000 0.803 142 G HN 0.848 nan 8.290 nan 0.000 0.572 143 K N 0.037 120.140 120.400 -0.495 0.000 3.653 143 K HA -0.143 4.178 4.320 0.000 0.000 0.275 143 K C -0.730 175.848 176.600 -0.035 0.000 0.962 143 K CA 0.339 56.496 56.287 -0.216 0.000 0.773 143 K CB -1.127 31.314 32.500 -0.099 0.000 1.463 143 K HN 0.209 nan 8.250 nan 0.000 0.450 144 F N 0.723 120.635 119.950 -0.065 0.000 2.429 144 F HA 0.168 4.695 4.527 0.000 0.000 0.348 144 F C 1.302 177.088 175.800 -0.023 0.000 1.109 144 F CA -0.937 57.029 58.000 -0.058 0.000 1.232 144 F CB 0.433 39.388 39.000 -0.076 0.000 1.157 144 F HN 0.056 nan 8.300 nan 0.000 0.564 145 D N 2.193 122.708 120.400 0.191 0.000 2.308 145 D HA 0.156 4.796 4.640 0.000 0.000 0.242 145 D C 1.099 177.458 176.300 0.097 0.000 1.059 145 D CA -0.391 53.676 54.000 0.112 0.000 0.830 145 D CB 1.342 42.193 40.800 0.085 0.000 1.161 145 D HN 0.620 nan 8.370 nan 0.000 0.494 146 R N 1.973 122.524 120.500 0.084 0.000 2.120 146 R HA -0.112 4.228 4.340 0.000 0.000 0.234 146 R C 1.303 177.638 176.300 0.058 0.000 1.123 146 R CA 1.520 57.660 56.100 0.067 0.000 0.975 146 R CB 0.044 30.380 30.300 0.061 0.000 0.866 146 R HN 0.357 nan 8.270 nan 0.000 0.446 147 S N -0.493 115.246 115.700 0.065 0.000 2.660 147 S HA 0.008 4.478 4.470 0.000 0.000 0.223 147 S C 1.052 175.712 174.600 0.100 0.000 0.963 147 S CA 0.186 58.427 58.200 0.068 0.000 0.932 147 S CB 0.369 63.607 63.200 0.063 0.000 0.775 147 S HN 0.464 nan 8.310 nan 0.000 0.531 148 Q N 1.338 121.205 119.800 0.112 0.000 2.164 148 Q HA 0.196 4.536 4.340 0.000 0.000 0.226 148 Q C -0.204 175.876 176.000 0.133 0.000 0.813 148 Q CA -0.194 55.711 55.803 0.170 0.000 0.978 148 Q CB 1.014 29.886 28.738 0.223 0.000 1.149 148 Q HN 0.666 nan 8.270 nan 0.000 0.489 149 S N 0.304 116.043 115.700 0.065 0.000 2.562 149 S HA 0.229 4.699 4.470 0.000 0.000 0.281 149 S C -0.395 174.211 174.600 0.011 0.000 1.333 149 S CA -0.627 57.577 58.200 0.008 0.000 1.052 149 S CB 0.501 63.692 63.200 -0.015 0.000 0.884 149 S HN 0.255 nan 8.310 nan 0.000 0.506 150 F N 3.799 123.610 119.950 -0.233 0.000 2.410 150 F HA 0.581 5.108 4.527 0.000 0.000 0.349 150 F C -0.307 175.270 175.800 -0.372 0.000 1.117 150 F CA -0.935 56.842 58.000 -0.372 0.000 1.104 150 F CB 1.210 39.966 39.000 -0.407 0.000 1.122 150 F HN 0.608 nan 8.300 nan 0.000 0.483 151 V N 7.136 126.446 119.914 -1.007 0.000 2.443 151 V HA 0.995 5.115 4.120 0.000 0.000 0.293 151 V C -0.455 174.996 176.094 -1.071 0.000 1.021 151 V CA 0.628 62.498 62.300 -0.717 0.000 0.848 151 V CB 0.652 32.264 31.823 -0.351 0.000 0.998 151 V HN 1.314 nan 8.190 nan 0.000 0.424 152 G N 5.285 113.618 108.800 -0.778 0.000 2.455 152 G HA2 0.293 4.253 3.960 0.000 0.000 0.223 152 G HA3 0.293 4.253 3.960 0.000 0.000 0.223 152 G C -1.283 173.687 174.900 0.116 0.000 1.226 152 G CA -0.277 44.512 45.100 -0.518 0.000 0.948 152 G HN 0.798 nan 8.290 nan 0.000 0.478 153 E N -0.564 119.864 120.200 0.381 0.000 2.288 153 E HA 0.714 5.064 4.350 0.000 0.000 0.268 153 E C -1.023 176.056 176.600 0.798 0.000 0.885 153 E CA -0.705 56.084 56.400 0.649 0.000 0.767 153 E CB 2.849 32.930 29.700 0.636 0.000 1.220 153 E HN 0.413 nan 8.360 nan 0.000 0.427 154 I N 1.203 122.198 120.570 0.708 0.000 2.619 154 I HA 0.638 4.808 4.170 0.000 0.000 0.292 154 I C -0.083 176.215 176.117 0.301 0.000 1.100 154 I CA -0.654 60.940 61.300 0.491 0.000 1.043 154 I CB 2.248 40.447 38.000 0.330 0.000 1.239 154 I HN 0.684 nan 8.210 nan 0.000 0.420 155 G N 2.131 110.943 108.800 0.020 0.000 2.645 155 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 155 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 155 G C -1.261 173.096 174.900 -0.904 0.000 1.415 155 G CA -0.485 44.289 45.100 -0.543 0.000 0.785 155 G HN 0.544 nan 8.290 nan 0.000 0.483 156 D N -1.019 118.408 120.400 -1.622 0.000 2.686 156 D HA -0.140 4.500 4.640 0.000 0.000 0.235 156 D C 0.266 176.289 176.300 -0.463 0.000 1.160 156 D CA 0.505 53.965 54.000 -0.900 0.000 0.645 156 D CB -0.610 40.110 40.800 -0.134 0.000 1.039 156 D HN 0.310 nan 8.370 nan 0.000 0.423 157 L N 0.640 121.372 121.223 -0.820 0.000 2.331 157 L HA 0.425 4.765 4.340 0.000 0.000 0.278 157 L C -0.626 176.086 176.870 -0.265 0.000 1.106 157 L CA -0.221 54.515 54.840 -0.173 0.000 0.824 157 L CB 0.018 42.072 42.059 -0.008 0.000 1.142 157 L HN 0.104 nan 8.230 nan 0.000 0.443 158 Y N 5.077 125.376 120.300 -0.000 0.000 2.513 158 Y HA 0.547 5.097 4.550 0.000 0.000 0.340 158 Y C -0.153 175.510 175.900 -0.395 0.000 1.055 158 Y CA -0.626 57.289 58.100 -0.308 0.000 1.020 158 Y CB 1.992 40.079 38.460 -0.623 0.000 1.301 158 Y HN 0.583 nan 8.280 nan 0.000 0.453 159 M N 4.015 123.423 119.600 -0.320 0.000 2.213 159 M HA 0.427 4.907 4.480 0.000 0.000 0.286 159 M C -2.127 174.124 176.300 -0.082 0.000 1.008 159 M CA -0.269 54.995 55.300 -0.060 0.000 0.937 159 M CB 1.659 34.311 32.600 0.086 0.000 1.600 159 M HN 0.694 nan 8.290 nan 0.000 0.450 160 W N 2.788 124.209 121.300 0.202 0.000 2.578 160 W HA 0.283 4.943 4.660 0.000 0.000 0.353 160 W C 0.407 177.045 176.519 0.198 0.000 1.088 160 W CA -0.422 57.025 57.345 0.170 0.000 1.235 160 W CB 1.276 30.808 29.460 0.119 0.000 1.362 160 W HN 0.686 nan 8.180 nan 0.000 0.592 161 D N -0.706 119.939 120.400 0.408 0.000 2.328 161 D HA -0.036 4.604 4.640 0.000 0.000 0.221 161 D C 0.511 176.976 176.300 0.275 0.000 1.072 161 D CA 0.133 54.330 54.000 0.328 0.000 0.850 161 D CB -0.053 40.897 40.800 0.250 0.000 0.922 161 D HN 0.102 nan 8.370 nan 0.000 0.516 162 S N -1.209 114.641 115.700 0.250 0.000 2.726 162 S HA 0.611 5.081 4.470 0.000 0.000 0.308 162 S C -0.327 174.300 174.600 0.046 0.000 1.115 162 S CA -0.948 57.322 58.200 0.117 0.000 0.965 162 S CB 1.878 65.117 63.200 0.064 0.000 1.145 162 S HN -0.098 nan 8.310 nan 0.000 0.532 163 V N 2.320 122.207 119.914 -0.045 0.000 2.320 163 V HA 0.294 4.414 4.120 0.000 0.000 0.265 163 V C -0.458 175.535 176.094 -0.168 0.000 1.048 163 V CA -0.563 61.668 62.300 -0.115 0.000 0.865 163 V CB 0.150 31.893 31.823 -0.134 0.000 1.043 163 V HN 0.684 nan 8.190 nan 0.000 0.474 164 L N 9.738 130.807 121.223 -0.257 0.000 2.456 164 L HA 0.302 4.642 4.340 0.000 0.000 0.272 164 L C -1.533 175.151 176.870 -0.309 0.000 1.189 164 L CA -0.655 53.966 54.840 -0.365 0.000 0.846 164 L CB 0.265 41.969 42.059 -0.593 0.000 1.111 164 L HN 0.441 nan 8.230 nan 0.000 0.475 165 P HA 0.261 nan 4.420 nan 0.000 0.279 165 P C -2.380 174.726 177.300 -0.323 0.000 1.252 165 P CA -1.719 61.246 63.100 -0.225 0.000 0.811 165 P CB 0.508 32.109 31.700 -0.166 0.000 1.035 166 P HA -0.254 nan 4.420 nan 0.000 0.217 166 P C 1.203 178.273 177.300 -0.383 0.000 1.158 166 P CA 1.921 64.762 63.100 -0.432 0.000 0.887 166 P CB -0.061 31.572 31.700 -0.112 0.000 0.792 167 E N -0.972 119.088 120.200 -0.233 0.000 2.085 167 E HA -0.185 4.165 4.350 0.000 0.000 0.194 167 E C 1.727 178.192 176.600 -0.224 0.000 0.994 167 E CA 1.288 57.578 56.400 -0.184 0.000 0.801 167 E CB -1.196 28.425 29.700 -0.131 0.000 0.743 167 E HN 0.313 nan 8.360 nan 0.000 0.453 168 N N 0.154 118.685 118.700 -0.282 0.000 2.331 168 N HA -0.056 4.684 4.740 0.000 0.000 0.180 168 N C 1.484 176.771 175.510 -0.372 0.000 1.019 168 N CA 0.626 53.482 53.050 -0.324 0.000 0.881 168 N CB -0.008 38.241 38.487 -0.397 0.000 0.972 168 N HN 0.149 nan 8.380 nan 0.000 0.435 169 I N 0.901 121.193 120.570 -0.462 0.000 2.163 169 I HA -0.146 4.024 4.170 0.000 0.000 0.240 169 I C 2.122 178.089 176.117 -0.250 0.000 1.081 169 I CA 0.774 61.783 61.300 -0.485 0.000 1.353 169 I CB -1.001 36.406 38.000 -0.989 0.000 1.054 169 I HN 0.075 nan 8.210 nan 0.000 0.407 170 L N 0.197 121.268 121.223 -0.252 0.000 2.079 170 L HA -0.203 4.137 4.340 0.000 0.000 0.210 170 L C 2.666 179.526 176.870 -0.017 0.000 1.081 170 L CA 1.061 55.870 54.840 -0.052 0.000 0.752 170 L CB -0.541 41.488 42.059 -0.050 0.000 0.896 170 L HN 0.165 nan 8.230 nan 0.000 0.433 171 S N -0.271 115.375 115.700 -0.090 0.000 2.356 171 S HA -0.179 4.291 4.470 0.000 0.000 0.223 171 S C 2.225 176.776 174.600 -0.082 0.000 1.032 171 S CA 1.214 59.362 58.200 -0.087 0.000 1.005 171 S CB -0.308 62.830 63.200 -0.103 0.000 0.867 171 S HN 0.512 nan 8.310 nan 0.000 0.449 172 A N 0.497 123.281 122.820 -0.060 0.000 1.908 172 A HA -0.158 4.162 4.320 0.000 0.000 0.218 172 A C 1.984 179.531 177.584 -0.062 0.000 1.181 172 A CA 1.760 53.801 52.037 0.007 0.000 0.627 172 A CB -0.951 18.133 19.000 0.141 0.000 0.818 172 A HN 0.609 nan 8.150 nan 0.000 0.445 173 Y N 0.526 120.648 120.300 -0.298 0.000 2.242 173 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 173 Y C 2.145 177.805 175.900 -0.399 0.000 1.137 173 Y CA 2.092 59.767 58.100 -0.709 0.000 1.181 173 Y CB -0.404 37.830 38.460 -0.377 0.000 0.989 173 Y HN 0.446 nan 8.280 nan 0.000 0.527 174 Q N -0.601 118.992 119.800 -0.346 0.000 2.444 174 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 174 Q C 1.327 177.176 176.000 -0.252 0.000 0.948 174 Q CA 0.632 56.226 55.803 -0.349 0.000 0.946 174 Q CB 0.227 28.856 28.738 -0.181 0.000 1.027 174 Q HN 0.675 nan 8.270 nan 0.000 0.513 175 G N 0.879 109.554 108.800 -0.208 0.000 2.159 175 G HA2 -0.230 3.730 3.960 0.000 0.000 0.227 175 G HA3 -0.230 3.730 3.960 0.000 0.000 0.227 175 G C 0.378 175.231 174.900 -0.078 0.000 0.986 175 G CA 0.318 45.341 45.100 -0.128 0.000 0.651 175 G HN 0.355 nan 8.290 nan 0.000 0.523 176 T N -0.334 114.169 114.554 -0.084 0.000 3.466 176 T HA 0.631 4.981 4.350 0.000 0.000 0.297 176 T C -1.967 172.690 174.700 -0.071 0.000 1.640 176 T CA -1.003 61.060 62.100 -0.061 0.000 1.631 176 T CB 2.400 71.236 68.868 -0.053 0.000 0.928 176 T HN 0.301 nan 8.240 nan 0.000 0.688 177 P HA 0.331 nan 4.420 nan 0.000 0.272 177 P C -0.183 177.106 177.300 -0.018 0.000 1.230 177 P CA -0.649 62.387 63.100 -0.107 0.000 0.788 177 P CB 1.026 32.490 31.700 -0.392 0.000 0.949 178 L N 3.616 124.904 121.223 0.109 0.000 2.436 178 L HA 0.321 4.661 4.340 0.000 0.000 0.265 178 L C -1.943 175.148 176.870 0.369 0.000 1.168 178 L CA -1.574 53.377 54.840 0.184 0.000 0.815 178 L CB -0.781 41.342 42.059 0.107 0.000 1.109 178 L HN 0.310 nan 8.230 nan 0.000 0.462 179 P HA 0.169 nan 4.420 nan 0.000 0.267 179 P C -1.182 176.272 177.300 0.256 0.000 1.205 179 P CA -0.126 63.105 63.100 0.218 0.000 0.765 179 P CB 0.684 32.474 31.700 0.149 0.000 0.828 180 A N 3.340 126.134 122.820 -0.043 0.000 2.304 180 A HA 0.346 4.666 4.320 0.000 0.000 0.301 180 A C 0.910 178.417 177.584 -0.129 0.000 1.132 180 A CA -0.359 51.364 52.037 -0.523 0.000 0.819 180 A CB 0.208 18.706 19.000 -0.836 0.000 1.094 180 A HN 0.650 nan 8.150 nan 0.000 0.492 181 N N 0.735 119.402 118.700 -0.054 0.000 2.227 181 N HA 0.086 4.826 4.740 0.000 0.000 0.196 181 N C 0.594 176.138 175.510 0.056 0.000 1.142 181 N CA 0.549 53.629 53.050 0.050 0.000 0.887 181 N CB -0.025 38.535 38.487 0.122 0.000 1.022 181 N HN 0.522 nan 8.380 nan 0.000 0.500 182 I N -1.024 119.572 120.570 0.044 0.000 3.081 182 I HA 0.215 4.385 4.170 0.000 0.000 0.274 182 I C -0.501 175.659 176.117 0.073 0.000 1.178 182 I CA 0.300 61.653 61.300 0.089 0.000 1.460 182 I CB 0.369 38.454 38.000 0.142 0.000 1.137 182 I HN 0.008 nan 8.210 nan 0.000 0.443 183 L N 0.735 121.968 121.223 0.015 0.000 2.543 183 L HA 0.449 4.789 4.340 0.000 0.000 0.265 183 L C -1.419 175.414 176.870 -0.062 0.000 0.945 183 L CA -0.281 54.578 54.840 0.031 0.000 0.869 183 L CB 1.833 43.957 42.059 0.109 0.000 1.294 183 L HN -0.088 nan 8.230 nan 0.000 0.405 184 D N 1.950 122.316 120.400 -0.056 0.000 2.757 184 D HA 0.111 4.751 4.640 0.000 0.000 0.249 184 D C 0.165 176.370 176.300 -0.158 0.000 1.168 184 D CA -0.402 53.525 54.000 -0.121 0.000 0.870 184 D CB 1.634 42.424 40.800 -0.017 0.000 1.411 184 D HN 0.645 nan 8.370 nan 0.000 0.525 185 W N 3.208 124.062 121.300 -0.743 0.000 2.392 185 W HA -0.105 4.555 4.660 -0.000 0.000 0.279 185 W C 0.950 177.340 176.519 -0.214 0.000 1.225 185 W CA 0.666 57.709 57.345 -0.503 0.000 1.233 185 W CB 0.547 29.588 29.460 -0.699 0.000 1.122 185 W HN 0.565 nan 8.180 nan 0.000 0.561 186 Q N -0.491 119.296 119.800 -0.022 0.000 2.365 186 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 186 Q C 0.406 176.351 176.000 -0.091 0.000 0.929 186 Q CA 0.333 56.123 55.803 -0.022 0.000 0.948 186 Q CB 0.495 29.292 28.738 0.097 0.000 1.043 186 Q HN 0.099 nan 8.270 nan 0.000 0.505 187 A N 0.902 123.643 122.820 -0.132 0.000 3.426 187 A HA 0.275 4.595 4.320 0.000 0.000 0.222 187 A C -1.163 176.390 177.584 -0.052 0.000 1.090 187 A CA -0.568 51.362 52.037 -0.179 0.000 1.026 187 A CB 0.004 18.704 19.000 -0.501 0.000 1.342 187 A HN 0.201 nan 8.150 nan 0.000 0.695 188 L N 0.583 121.791 121.223 -0.025 0.000 2.350 188 L HA 0.587 4.927 4.340 0.000 0.000 0.275 188 L C -0.035 176.934 176.870 0.166 0.000 1.099 188 L CA -0.033 54.843 54.840 0.060 0.000 0.808 188 L CB 1.022 43.056 42.059 -0.042 0.000 1.149 188 L HN 0.409 nan 8.230 nan 0.000 0.442 189 N N 3.035 121.831 118.700 0.159 0.000 2.706 189 N HA 0.303 5.043 4.740 0.000 0.000 0.240 189 N C -1.491 174.083 175.510 0.107 0.000 1.039 189 N CA -0.330 52.762 53.050 0.070 0.000 0.888 189 N CB 0.221 38.741 38.487 0.054 0.000 1.128 189 N HN 0.460 nan 8.380 nan 0.000 0.512 190 Y N -0.504 119.807 120.300 0.017 0.000 2.659 190 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 190 Y C -0.548 175.337 175.900 -0.025 0.000 1.064 190 Y CA -1.089 57.016 58.100 0.008 0.000 1.141 190 Y CB 1.312 39.811 38.460 0.065 0.000 1.316 190 Y HN 0.089 nan 8.280 nan 0.000 0.509 191 E N 1.769 122.029 120.200 0.100 0.000 2.409 191 E HA 0.345 4.695 4.350 0.000 0.000 0.259 191 E C -1.369 175.236 176.600 0.008 0.000 0.932 191 E CA -0.359 56.037 56.400 -0.007 0.000 0.809 191 E CB 1.838 31.516 29.700 -0.038 0.000 1.341 191 E HN 0.622 nan 8.360 nan 0.000 0.405 192 I N 3.428 124.030 120.570 0.054 0.000 2.471 192 I HA 0.154 4.324 4.170 0.000 0.000 0.286 192 I C 0.166 176.213 176.117 -0.117 0.000 1.079 192 I CA 0.065 61.338 61.300 -0.045 0.000 1.398 192 I CB 0.257 38.282 38.000 0.042 0.000 1.403 192 I HN 0.148 nan 8.210 nan 0.000 0.530 193 R N 5.011 125.363 120.500 -0.247 0.000 2.502 193 R HA 0.617 4.957 4.340 0.000 0.000 0.300 193 R C 0.057 176.250 176.300 -0.179 0.000 0.984 193 R CA -0.376 55.561 56.100 -0.272 0.000 0.882 193 R CB 1.447 31.419 30.300 -0.548 0.000 1.180 193 R HN 0.934 nan 8.270 nan 0.000 0.444 194 G N 2.101 110.882 108.800 -0.032 0.000 2.545 194 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 194 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 194 G C -1.412 173.564 174.900 0.127 0.000 1.314 194 G CA -0.501 44.639 45.100 0.067 0.000 0.906 194 G HN 0.455 nan 8.290 nan 0.000 0.563 195 Y N 1.340 121.644 120.300 0.007 0.000 2.600 195 Y HA 0.557 5.107 4.550 0.000 0.000 0.351 195 Y C 0.399 176.280 175.900 -0.031 0.000 1.042 195 Y CA -0.978 57.121 58.100 -0.002 0.000 1.333 195 Y CB 0.432 38.904 38.460 0.020 0.000 1.172 195 Y HN 1.372 nan 8.280 nan 0.000 0.517 196 V N 7.789 127.706 119.914 0.004 0.000 2.610 196 V HA 0.499 4.619 4.120 0.000 0.000 0.298 196 V C -1.577 174.447 176.094 -0.116 0.000 1.067 196 V CA -0.769 61.377 62.300 -0.257 0.000 0.894 196 V CB 1.175 32.702 31.823 -0.493 0.000 1.015 196 V HN 0.423 nan 8.190 nan 0.000 0.432 197 I N 6.528 127.021 120.570 -0.128 0.000 2.488 197 I HA 0.514 4.684 4.170 0.000 0.000 0.299 197 I C 0.268 176.393 176.117 0.014 0.000 0.984 197 I CA -0.748 60.548 61.300 -0.006 0.000 1.250 197 I CB 1.729 39.736 38.000 0.011 0.000 1.389 197 I HN 0.558 nan 8.210 nan 0.000 0.488 198 I N 5.311 125.900 120.570 0.032 0.000 2.354 198 I HA 0.336 4.506 4.170 0.000 0.000 0.292 198 I C 0.117 176.232 176.117 -0.003 0.000 0.989 198 I CA -0.583 60.710 61.300 -0.012 0.000 1.188 198 I CB 1.107 39.071 38.000 -0.060 0.000 1.342 198 I HN 0.402 nan 8.210 nan 0.000 0.457 199 K N 6.819 127.221 120.400 0.003 0.000 2.495 199 K HA 0.581 4.901 4.320 0.000 0.000 0.268 199 K C -2.735 173.873 176.600 0.012 0.000 1.008 199 K CA -1.731 54.570 56.287 0.023 0.000 0.882 199 K CB 2.369 34.904 32.500 0.058 0.000 1.443 199 K HN 0.194 nan 8.250 nan 0.000 0.447 200 P HA 0.133 nan 4.420 nan 0.000 0.274 200 P C -0.335 176.944 177.300 -0.036 0.000 1.231 200 P CA -0.637 62.455 63.100 -0.013 0.000 0.790 200 P CB 0.632 32.326 31.700 -0.010 0.000 0.951 201 L N 4.307 125.463 121.223 -0.113 0.000 2.363 201 L HA 0.047 4.387 4.340 0.000 0.000 0.286 201 L C 1.072 177.775 176.870 -0.279 0.000 1.106 201 L CA 0.232 54.887 54.840 -0.308 0.000 0.859 201 L CB -0.323 41.501 42.059 -0.392 0.000 1.223 201 L HN 0.229 nan 8.230 nan 0.000 0.446 202 V N 2.957 122.757 119.914 -0.190 0.000 3.354 202 V HA 0.055 4.175 4.120 0.000 0.000 0.258 202 V C 1.111 177.227 176.094 0.037 0.000 1.159 202 V CA 0.354 62.636 62.300 -0.029 0.000 1.125 202 V CB -0.571 31.314 31.823 0.103 0.000 0.774 202 V HN 0.885 nan 8.190 nan 0.000 0.464 203 W N 0.168 121.494 121.300 0.043 0.000 3.391 203 W HA 0.703 5.363 4.660 -0.000 0.000 0.372 203 W C -0.284 176.197 176.519 -0.062 0.000 1.171 203 W CA -0.447 56.885 57.345 -0.021 0.000 1.862 203 W CB -0.701 28.713 29.460 -0.077 0.000 1.048 203 W HN 0.104 nan 8.180 nan 0.000 0.726 204 V N 0.000 119.853 119.914 -0.102 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 204 V CB 0.000 31.669 31.823 -0.256 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556