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 1xs6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 3.554 124.050 120.500 -0.007 0.000 2.598 2 R HA 0.634 4.974 4.340 0.001 0.000 0.279 2 R C -0.752 175.529 176.300 -0.032 0.000 0.984 2 R CA -0.780 55.316 56.100 -0.007 0.000 0.999 2 R CB 1.021 31.320 30.300 -0.003 0.000 1.114 2 R HN 0.782 nan 8.270 nan 0.000 0.493 3 L N 2.914 124.095 121.223 -0.070 0.000 2.534 3 L HA 0.039 4.379 4.340 0.001 0.000 0.271 3 L C 1.088 177.934 176.870 -0.041 0.000 1.178 3 L CA -0.403 54.365 54.840 -0.120 0.000 0.907 3 L CB -0.128 41.764 42.059 -0.279 0.000 1.164 3 L HN 0.723 nan 8.230 nan 0.000 0.482 4 C N 1.168 120.452 119.300 -0.027 0.000 2.700 4 C HA 0.069 4.530 4.460 0.001 0.000 0.397 4 C C 1.768 176.759 174.990 0.002 0.000 1.301 4 C CA -0.360 58.657 59.018 -0.002 0.000 2.219 4 C CB 0.522 28.265 27.740 0.006 0.000 2.699 4 C HN 0.956 nan 8.230 nan 0.000 0.669 5 D N 1.773 122.183 120.400 0.017 0.000 2.133 5 D HA -0.305 4.335 4.640 0.001 0.000 0.192 5 D C 1.845 178.158 176.300 0.022 0.000 1.001 5 D CA 2.238 56.252 54.000 0.024 0.000 0.844 5 D CB -0.586 40.230 40.800 0.027 0.000 0.944 5 D HN 0.762 nan 8.370 nan 0.000 0.447 6 R N 1.022 121.536 120.500 0.024 0.000 2.083 6 R HA -0.157 4.184 4.340 0.001 0.000 0.237 6 R C 1.549 177.879 176.300 0.051 0.000 1.137 6 R CA 2.032 58.152 56.100 0.034 0.000 0.951 6 R CB -0.795 29.525 30.300 0.034 0.000 0.851 6 R HN 0.139 nan 8.270 nan 0.000 0.434 7 D N 0.006 120.433 120.400 0.045 0.000 2.144 7 D HA -0.103 4.537 4.640 0.001 0.000 0.200 7 D C 1.971 178.292 176.300 0.036 0.000 0.978 7 D CA 1.528 55.574 54.000 0.076 0.000 0.833 7 D CB -0.144 40.670 40.800 0.024 0.000 0.961 7 D HN 0.344 nan 8.370 nan 0.000 0.470 8 I N 1.144 121.683 120.570 -0.052 0.000 2.163 8 I HA -0.258 3.913 4.170 0.001 0.000 0.243 8 I C 2.247 178.368 176.117 0.006 0.000 1.085 8 I CA 1.195 62.438 61.300 -0.095 0.000 1.347 8 I CB -0.258 37.706 38.000 -0.060 0.000 1.044 8 I HN -0.007 nan 8.210 nan 0.000 0.408 9 E N 0.915 121.135 120.200 0.034 0.000 2.085 9 E HA -0.234 4.117 4.350 0.001 0.000 0.194 9 E C 2.355 179.002 176.600 0.078 0.000 0.994 9 E CA 1.344 57.771 56.400 0.046 0.000 0.801 9 E CB -0.209 29.513 29.700 0.038 0.000 0.743 9 E HN 0.539 nan 8.360 nan 0.000 0.453 10 A N 0.635 123.529 122.820 0.123 0.000 1.902 10 A HA -0.181 4.139 4.320 0.001 0.000 0.217 10 A C 1.682 179.361 177.584 0.159 0.000 1.181 10 A CA 1.200 53.319 52.037 0.136 0.000 0.623 10 A CB -0.879 18.229 19.000 0.179 0.000 0.818 10 A HN 0.324 nan 8.150 nan 0.000 0.443 11 W N -0.013 121.250 121.300 -0.061 0.000 2.388 11 W HA -0.001 4.660 4.660 0.000 0.000 0.294 11 W C 2.083 178.547 176.519 -0.092 0.000 1.212 11 W CA 1.066 58.362 57.345 -0.082 0.000 1.271 11 W CB -0.668 28.721 29.460 -0.119 0.000 1.126 11 W HN 0.236 nan 8.180 nan 0.000 0.535 12 L N -0.389 120.908 121.223 0.124 0.000 2.027 12 L HA -0.210 4.130 4.340 0.001 0.000 0.206 12 L C 2.153 179.032 176.870 0.016 0.000 1.074 12 L CA 1.340 56.201 54.840 0.036 0.000 0.745 12 L CB -0.890 41.175 42.059 0.011 0.000 0.898 12 L HN -0.147 nan 8.230 nan 0.000 0.433 13 D N 0.321 120.733 120.400 0.021 0.000 2.123 13 D HA -0.200 4.440 4.640 0.001 0.000 0.196 13 D C 1.915 178.203 176.300 -0.020 0.000 0.992 13 D CA 1.346 55.348 54.000 0.003 0.000 0.833 13 D CB -0.109 40.696 40.800 0.008 0.000 0.954 13 D HN 0.431 nan 8.370 nan 0.000 0.455 14 E N -0.498 119.679 120.200 -0.039 0.000 2.502 14 E HA 0.189 4.540 4.350 0.001 0.000 0.194 14 E C 1.050 177.597 176.600 -0.089 0.000 1.062 14 E CA 0.339 56.691 56.400 -0.081 0.000 0.867 14 E CB 0.251 29.868 29.700 -0.137 0.000 0.888 14 E HN 0.274 nan 8.360 nan 0.000 0.510 15 G N 1.986 110.750 108.800 -0.061 0.000 2.176 15 G HA2 -0.357 3.604 3.960 0.001 0.000 0.252 15 G HA3 -0.357 3.604 3.960 0.001 0.000 0.252 15 G C 0.793 175.649 174.900 -0.073 0.000 1.024 15 G CA 0.681 45.749 45.100 -0.053 0.000 0.755 15 G HN 0.243 nan 8.290 nan 0.000 0.507 16 R N -0.645 119.794 120.500 -0.102 0.000 2.100 16 R HA 0.451 4.791 4.340 0.001 0.000 0.220 16 R C 1.565 177.880 176.300 0.025 0.000 1.091 16 R CA 1.519 57.519 56.100 -0.167 0.000 0.986 16 R CB -0.017 29.982 30.300 -0.502 0.000 0.888 16 R HN 0.846 nan 8.270 nan 0.000 0.444 17 L N -2.986 118.301 121.223 0.107 0.000 2.327 17 L HA 0.709 5.049 4.340 0.001 0.000 0.258 17 L C -1.139 175.736 176.870 0.009 0.000 1.024 17 L CA -0.947 53.934 54.840 0.069 0.000 0.825 17 L CB 2.569 44.641 42.059 0.021 0.000 1.386 17 L HN -0.230 nan 8.230 nan 0.000 0.417 18 S N 1.656 117.359 115.700 0.006 0.000 2.526 18 S HA 0.763 5.234 4.470 0.001 0.000 0.293 18 S C -0.645 173.965 174.600 0.016 0.000 1.092 18 S CA -0.452 57.749 58.200 0.003 0.000 0.980 18 S CB 1.609 64.812 63.200 0.004 0.000 1.048 18 S HN 0.539 nan 8.310 nan 0.000 0.483 19 I N 3.062 123.640 120.570 0.014 0.000 2.478 19 I HA 0.420 4.590 4.170 0.001 0.000 0.287 19 I C -1.133 175.002 176.117 0.030 0.000 1.042 19 I CA -0.633 60.691 61.300 0.039 0.000 1.067 19 I CB 1.734 39.761 38.000 0.047 0.000 1.233 19 I HN 0.479 nan 8.210 nan 0.000 0.431 20 N N 7.464 126.183 118.700 0.033 0.000 2.519 20 N HA 0.383 5.123 4.740 0.001 0.000 0.286 20 N C -2.804 172.719 175.510 0.022 0.000 1.079 20 N CA -1.188 51.875 53.050 0.021 0.000 0.878 20 N CB 2.506 41.000 38.487 0.011 0.000 1.375 20 N HN 0.257 nan 8.380 nan 0.000 0.514 21 P HA 0.158 nan 4.420 nan 0.000 0.274 21 P C -0.220 177.094 177.300 0.023 0.000 1.237 21 P CA -0.429 62.682 63.100 0.018 0.000 0.793 21 P CB 1.507 33.217 31.700 0.017 0.000 0.977 22 R N 2.371 122.882 120.500 0.019 0.000 2.351 22 R HA 0.236 4.577 4.340 0.001 0.000 0.318 22 R C -1.930 174.384 176.300 0.025 0.000 1.055 22 R CA -1.393 54.719 56.100 0.021 0.000 0.968 22 R CB -0.628 29.680 30.300 0.014 0.000 0.974 22 R HN 0.363 nan 8.270 nan 0.000 0.439 23 P HA 0.041 nan 4.420 nan 0.000 0.267 23 P C -2.392 174.925 177.300 0.028 0.000 1.200 23 P CA -0.780 62.340 63.100 0.034 0.000 0.772 23 P CB 0.249 31.976 31.700 0.045 0.000 0.855 24 P HA 0.020 nan 4.420 nan 0.000 0.275 24 P C 0.736 178.050 177.300 0.024 0.000 1.266 24 P CA -0.225 62.888 63.100 0.022 0.000 0.793 24 P CB 0.687 32.399 31.700 0.020 0.000 1.074 25 V N 0.514 120.441 119.914 0.021 0.000 2.469 25 V HA -0.209 3.911 4.120 0.001 0.000 0.251 25 V C 2.300 178.407 176.094 0.023 0.000 1.064 25 V CA 2.114 64.427 62.300 0.022 0.000 1.066 25 V CB -1.350 30.485 31.823 0.019 0.000 0.667 25 V HN 0.626 nan 8.190 nan 0.000 0.461 26 E N 0.460 120.673 120.200 0.022 0.000 2.472 26 E HA -0.156 4.194 4.350 0.001 0.000 0.200 26 E C 1.667 178.282 176.600 0.025 0.000 1.046 26 E CA 0.598 57.011 56.400 0.021 0.000 0.871 26 E CB -0.285 29.427 29.700 0.019 0.000 0.806 26 E HN 0.521 nan 8.360 nan 0.000 0.533 27 R N 0.442 120.959 120.500 0.030 0.000 2.397 27 R HA 0.367 4.707 4.340 0.001 0.000 0.241 27 R C 0.495 176.821 176.300 0.044 0.000 0.914 27 R CA -0.056 56.066 56.100 0.036 0.000 1.071 27 R CB 0.706 31.028 30.300 0.038 0.000 1.116 27 R HN 0.169 nan 8.270 nan 0.000 0.524 28 I N 2.833 123.427 120.570 0.040 0.000 2.354 28 I HA 0.191 4.361 4.170 0.001 0.000 0.286 28 I C -0.951 175.189 176.117 0.038 0.000 1.007 28 I CA -0.817 60.511 61.300 0.046 0.000 1.167 28 I CB 1.276 39.301 38.000 0.043 0.000 1.320 28 I HN 0.066 nan 8.210 nan 0.000 0.458 29 N N 3.905 122.628 118.700 0.039 0.000 2.636 29 N HA 0.661 5.402 4.740 0.001 0.000 0.261 29 N C 0.054 175.581 175.510 0.029 0.000 1.195 29 N CA -0.222 52.846 53.050 0.030 0.000 0.902 29 N CB 1.470 39.972 38.487 0.025 0.000 1.627 29 N HN 0.657 nan 8.380 nan 0.000 0.491 30 G N 0.950 109.763 108.800 0.022 0.000 2.677 30 G HA2 -0.200 3.760 3.960 0.001 0.000 0.321 30 G HA3 -0.200 3.760 3.960 0.001 0.000 0.321 30 G C 0.519 175.430 174.900 0.019 0.000 1.181 30 G CA 1.450 46.560 45.100 0.017 0.000 0.965 30 G HN 1.733 nan 8.290 nan 0.000 0.548 31 A N 0.269 123.101 122.820 0.021 0.000 2.589 31 A HA 0.701 5.021 4.320 0.001 0.000 0.283 31 A C 0.733 178.345 177.584 0.045 0.000 1.187 31 A CA 1.552 53.604 52.037 0.025 0.000 0.957 31 A CB 0.090 19.095 19.000 0.008 0.000 1.175 31 A HN 2.012 nan 8.150 nan 0.000 0.532 32 T N -3.291 111.295 114.554 0.054 0.000 2.887 32 T HA 0.687 5.037 4.350 0.001 0.000 0.292 32 T C -0.895 173.869 174.700 0.107 0.000 1.087 32 T CA -0.740 61.404 62.100 0.072 0.000 1.009 32 T CB 1.797 70.685 68.868 0.033 0.000 1.203 32 T HN 0.197 nan 8.240 nan 0.000 0.518 33 V N 1.649 121.648 119.914 0.143 0.000 2.487 33 V HA 0.405 4.525 4.120 0.001 0.000 0.298 33 V C -0.696 175.454 176.094 0.093 0.000 1.028 33 V CA -0.942 61.440 62.300 0.136 0.000 0.860 33 V CB 1.627 33.579 31.823 0.215 0.000 0.991 33 V HN 0.920 nan 8.190 nan 0.000 0.427 34 D N 3.022 123.463 120.400 0.069 0.000 2.382 34 D HA 0.404 5.045 4.640 0.001 0.000 0.245 34 D C 0.125 176.460 176.300 0.059 0.000 1.120 34 D CA 0.227 54.260 54.000 0.055 0.000 0.890 34 D CB 1.940 42.767 40.800 0.045 0.000 1.201 34 D HN 0.496 nan 8.370 nan 0.000 0.433 35 V N -0.152 119.794 119.914 0.052 0.000 3.103 35 V HA 0.706 4.827 4.120 0.001 0.000 0.318 35 V C -0.059 176.064 176.094 0.048 0.000 1.114 35 V CA -1.012 61.318 62.300 0.049 0.000 1.020 35 V CB 2.169 34.016 31.823 0.041 0.000 1.085 35 V HN 0.353 nan 8.190 nan 0.000 0.446 36 R N 0.770 121.296 120.500 0.044 0.000 2.807 36 R HA 0.640 4.981 4.340 0.001 0.000 0.276 36 R C -1.380 174.948 176.300 0.046 0.000 0.979 36 R CA -1.002 55.126 56.100 0.047 0.000 0.928 36 R CB 2.163 32.487 30.300 0.040 0.000 1.191 36 R HN 0.733 nan 8.270 nan 0.000 0.471 37 L N 1.564 122.828 121.223 0.068 0.000 2.410 37 L HA 0.297 4.637 4.340 0.001 0.000 0.273 37 L C 0.468 177.352 176.870 0.023 0.000 1.152 37 L CA 0.682 55.567 54.840 0.075 0.000 0.855 37 L CB 1.046 43.195 42.059 0.151 0.000 1.129 37 L HN 0.769 nan 8.230 nan 0.000 0.463 38 G N 2.819 111.583 108.800 -0.060 0.000 2.494 38 G HA2 0.124 4.085 3.960 0.001 0.000 0.270 38 G HA3 0.124 4.085 3.960 0.001 0.000 0.270 38 G C 0.327 175.157 174.900 -0.116 0.000 1.423 38 G CA 0.219 45.263 45.100 -0.094 0.000 1.055 38 G HN 0.847 nan 8.290 nan 0.000 0.536 39 N N -1.476 117.152 118.700 -0.120 0.000 2.200 39 N HA 0.098 4.838 4.740 0.001 0.000 0.224 39 N C -0.197 175.282 175.510 -0.051 0.000 1.179 39 N CA -0.137 52.921 53.050 0.013 0.000 0.877 39 N CB 0.532 39.072 38.487 0.089 0.000 1.072 39 N HN 0.322 nan 8.380 nan 0.000 0.519 40 K N 0.344 120.494 120.400 -0.416 0.000 2.270 40 K HA 0.468 4.789 4.320 0.001 0.000 0.255 40 K C -1.359 174.809 176.600 -0.720 0.000 0.936 40 K CA -0.478 55.624 56.287 -0.308 0.000 0.809 40 K CB 1.445 33.838 32.500 -0.178 0.000 1.131 40 K HN -0.090 nan 8.250 nan 0.000 0.427 41 F N 0.517 120.425 119.950 -0.069 0.000 2.613 41 F HA 0.565 5.092 4.527 0.001 0.000 0.314 41 F C -0.039 175.726 175.800 -0.058 0.000 1.075 41 F CA -0.954 56.959 58.000 -0.147 0.000 0.945 41 F CB 2.055 40.861 39.000 -0.322 0.000 1.310 41 F HN 0.166 nan 8.300 nan 0.000 0.467 42 R N -0.049 120.510 120.500 0.098 0.000 2.725 42 R HA 0.732 5.072 4.340 0.001 0.000 0.277 42 R C -0.885 175.432 176.300 0.028 0.000 0.987 42 R CA -0.768 55.350 56.100 0.030 0.000 0.901 42 R CB 2.716 32.947 30.300 -0.114 0.000 1.207 42 R HN 0.885 nan 8.270 nan 0.000 0.463 43 T N -1.511 113.041 114.554 -0.005 0.000 2.762 43 T HA 0.658 5.009 4.350 0.001 0.000 0.272 43 T C -0.527 173.995 174.700 -0.295 0.000 0.982 43 T CA -0.622 61.502 62.100 0.040 0.000 1.013 43 T CB 0.848 69.867 68.868 0.252 0.000 1.309 43 T HN 0.220 nan 8.240 nan 0.000 0.572 44 F N -0.185 119.857 119.950 0.152 0.000 2.561 44 F HA 0.657 5.185 4.527 0.001 0.000 0.321 44 F C 0.690 176.559 175.800 0.116 0.000 1.065 44 F CA -1.210 56.860 58.000 0.117 0.000 0.934 44 F CB 2.149 41.216 39.000 0.112 0.000 1.215 44 F HN 0.350 nan 8.300 nan 0.000 0.471 45 R N 0.721 121.378 120.500 0.261 0.000 2.494 45 R HA 0.275 4.615 4.340 0.001 0.000 0.284 45 R C 0.906 177.279 176.300 0.121 0.000 1.525 45 R CA -0.352 55.867 56.100 0.198 0.000 1.460 45 R CB 1.006 31.366 30.300 0.099 0.000 1.134 45 R HN 0.971 nan 8.270 nan 0.000 0.592 46 G N 1.868 110.786 108.800 0.196 0.000 2.432 46 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 46 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 46 G C 1.298 176.254 174.900 0.093 0.000 1.135 46 G CA 0.568 45.748 45.100 0.133 0.000 0.767 46 G HN 0.715 nan 8.290 nan 0.000 0.550 47 H N 0.971 120.084 119.070 0.071 0.000 2.543 47 H HA -0.081 4.476 4.556 0.001 0.000 0.286 47 H C 1.961 177.320 175.328 0.052 0.000 1.037 47 H CA 1.677 57.758 56.048 0.055 0.000 1.250 47 H CB -0.905 28.885 29.762 0.046 0.000 1.373 47 H HN 0.424 nan 8.280 nan 0.000 0.580 48 T N -2.531 111.773 114.554 -0.416 0.000 3.081 48 T HA 0.549 4.899 4.350 0.001 0.000 0.255 48 T C 0.802 175.442 174.700 -0.099 0.000 1.113 48 T CA 0.133 62.063 62.100 -0.282 0.000 1.082 48 T CB 0.087 68.773 68.868 -0.304 0.000 0.939 48 T HN 0.606 nan 8.240 nan 0.000 0.506 49 A N -0.444 122.348 122.820 -0.046 0.000 2.574 49 A HA 0.874 5.194 4.320 0.001 0.000 0.297 49 A C 0.954 178.568 177.584 0.050 0.000 1.062 49 A CA -0.355 51.675 52.037 -0.012 0.000 0.686 49 A CB 0.747 19.721 19.000 -0.044 0.000 1.285 49 A HN 0.274 nan 8.150 nan 0.000 0.403 50 A N 0.813 123.694 122.820 0.101 0.000 1.930 50 A HA 0.556 4.876 4.320 0.001 0.000 0.215 50 A C 0.529 178.309 177.584 0.327 0.000 1.176 50 A CA 1.803 53.967 52.037 0.212 0.000 0.632 50 A CB -0.411 18.761 19.000 0.287 0.000 0.819 50 A HN 1.928 nan 8.150 nan 0.000 0.445 51 F N -3.958 116.002 119.950 0.016 0.000 2.817 51 F HA 0.700 5.227 4.527 0.001 0.000 0.317 51 F C -1.507 174.306 175.800 0.021 0.000 1.168 51 F CA -1.601 56.408 58.000 0.015 0.000 0.911 51 F CB 0.885 39.892 39.000 0.011 0.000 1.337 51 F HN -0.161 nan 8.300 nan 0.000 0.464 52 I N 1.744 122.278 120.570 -0.060 0.000 2.418 52 I HA 0.245 4.416 4.170 0.001 0.000 0.287 52 I C -1.172 174.935 176.117 -0.017 0.000 1.008 52 I CA -0.550 60.642 61.300 -0.180 0.000 1.104 52 I CB 1.512 39.489 38.000 -0.038 0.000 1.264 52 I HN 0.500 nan 8.210 nan 0.000 0.438 53 D N 6.915 127.231 120.400 -0.140 0.000 2.402 53 D HA 0.181 4.822 4.640 0.001 0.000 0.235 53 D C 1.102 177.431 176.300 0.048 0.000 1.226 53 D CA 0.112 54.166 54.000 0.090 0.000 0.918 53 D CB 0.860 41.711 40.800 0.085 0.000 1.043 53 D HN 0.471 nan 8.370 nan 0.000 0.506 54 L N 1.710 122.977 121.223 0.074 0.000 2.043 54 L HA -0.176 4.165 4.340 0.001 0.000 0.212 54 L C 1.789 178.685 176.870 0.045 0.000 1.075 54 L CA 0.943 55.815 54.840 0.054 0.000 0.752 54 L CB -0.179 41.916 42.059 0.060 0.000 0.891 54 L HN 0.237 nan 8.230 nan 0.000 0.432 55 S N -0.625 115.106 115.700 0.052 0.000 2.583 55 S HA 0.243 4.713 4.470 0.001 0.000 0.239 55 S C 0.687 175.311 174.600 0.040 0.000 0.966 55 S CA -0.108 58.117 58.200 0.042 0.000 0.973 55 S CB 0.243 63.469 63.200 0.043 0.000 0.794 55 S HN 0.439 nan 8.310 nan 0.000 0.463 56 G N 2.276 111.099 108.800 0.039 0.000 2.525 56 G HA2 0.468 4.428 3.960 0.001 0.000 0.287 56 G HA3 0.468 4.428 3.960 0.001 0.000 0.287 56 G C -2.853 172.057 174.900 0.016 0.000 1.350 56 G CA -1.470 43.650 45.100 0.035 0.000 1.039 56 G HN 0.132 nan 8.290 nan 0.000 0.513 57 P HA 0.128 nan 4.420 nan 0.000 0.267 57 P C 0.681 177.978 177.300 -0.005 0.000 1.205 57 P CA -0.200 62.903 63.100 0.005 0.000 0.765 57 P CB 1.196 32.899 31.700 0.005 0.000 0.828 58 K N 3.880 124.277 120.400 -0.004 0.000 2.044 58 K HA -0.262 4.059 4.320 0.001 0.000 0.210 58 K C 1.046 177.639 176.600 -0.012 0.000 1.049 58 K CA 2.149 58.431 56.287 -0.007 0.000 0.927 58 K CB -0.384 32.112 32.500 -0.007 0.000 0.713 58 K HN 0.452 nan 8.250 nan 0.000 0.443 59 D N 0.901 121.295 120.400 -0.011 0.000 2.177 59 D HA -0.269 4.372 4.640 0.001 0.000 0.189 59 D C 1.715 178.003 176.300 -0.020 0.000 1.002 59 D CA 2.097 56.089 54.000 -0.013 0.000 0.845 59 D CB -0.704 40.091 40.800 -0.010 0.000 0.960 59 D HN 0.548 nan 8.370 nan 0.000 0.447 60 E N 0.384 120.569 120.200 -0.026 0.000 2.072 60 E HA -0.071 4.279 4.350 0.001 0.000 0.190 60 E C 2.551 179.113 176.600 -0.062 0.000 0.982 60 E CA 0.532 56.906 56.400 -0.043 0.000 0.803 60 E CB 0.021 29.694 29.700 -0.045 0.000 0.755 60 E HN 0.107 nan 8.360 nan 0.000 0.453 61 V N 1.035 120.916 119.914 -0.054 0.000 2.255 61 V HA -0.302 3.818 4.120 0.001 0.000 0.247 61 V C 2.442 178.515 176.094 -0.035 0.000 1.051 61 V CA 2.039 64.306 62.300 -0.054 0.000 1.018 61 V CB -0.657 31.149 31.823 -0.028 0.000 0.641 61 V HN 0.267 nan 8.190 nan 0.000 0.445 62 S N -0.321 115.366 115.700 -0.022 0.000 2.359 62 S HA -0.236 4.235 4.470 0.001 0.000 0.224 62 S C 2.144 176.735 174.600 -0.016 0.000 1.035 62 S CA 1.779 59.971 58.200 -0.012 0.000 1.018 62 S CB -0.433 62.761 63.200 -0.010 0.000 0.876 62 S HN 0.638 nan 8.310 nan 0.000 0.448 63 A N 1.280 124.085 122.820 -0.024 0.000 1.908 63 A HA 0.119 4.439 4.320 0.001 0.000 0.218 63 A C 2.457 180.021 177.584 -0.034 0.000 1.181 63 A CA 2.031 54.052 52.037 -0.027 0.000 0.627 63 A CB -1.391 17.591 19.000 -0.029 0.000 0.818 63 A HN 0.754 nan 8.150 nan 0.000 0.445 64 A N -0.215 122.574 122.820 -0.051 0.000 1.877 64 A HA -0.034 4.286 4.320 0.001 0.000 0.216 64 A C 2.176 179.746 177.584 -0.024 0.000 1.186 64 A CA 1.483 53.483 52.037 -0.062 0.000 0.620 64 A CB -0.693 18.236 19.000 -0.117 0.000 0.822 64 A HN 0.472 nan 8.150 nan 0.000 0.443 65 L N -0.384 120.835 121.223 -0.007 0.000 2.013 65 L HA -0.255 4.085 4.340 0.001 0.000 0.212 65 L C 2.134 179.012 176.870 0.013 0.000 1.073 65 L CA 1.765 56.619 54.840 0.024 0.000 0.753 65 L CB -0.818 41.260 42.059 0.033 0.000 0.890 65 L HN 0.305 nan 8.230 nan 0.000 0.432 66 D N -0.462 119.938 120.400 0.000 0.000 2.178 66 D HA -0.137 4.504 4.640 0.001 0.000 0.201 66 D C 2.365 178.660 176.300 -0.009 0.000 0.980 66 D CA 0.988 54.986 54.000 -0.004 0.000 0.842 66 D CB -0.052 40.745 40.800 -0.005 0.000 0.948 66 D HN 0.204 nan 8.370 nan 0.000 0.472 67 R N 0.040 120.530 120.500 -0.017 0.000 2.073 67 R HA -0.046 4.294 4.340 0.001 0.000 0.229 67 R C 2.381 178.664 176.300 -0.030 0.000 1.120 67 R CA 1.135 57.216 56.100 -0.032 0.000 0.967 67 R CB -0.177 30.094 30.300 -0.049 0.000 0.862 67 R HN 0.247 nan 8.270 nan 0.000 0.436 68 V N -1.279 118.636 119.914 0.001 0.000 2.488 68 V HA 0.030 4.151 4.120 0.001 0.000 0.246 68 V C 1.076 177.197 176.094 0.046 0.000 1.046 68 V CA 0.699 63.031 62.300 0.053 0.000 1.053 68 V CB -0.231 31.671 31.823 0.133 0.000 0.679 68 V HN 0.031 nan 8.190 nan 0.000 0.458 69 M N 3.043 122.638 119.600 -0.009 0.000 2.219 69 M HA 0.331 4.811 4.480 0.001 0.000 0.353 69 M C 0.663 176.919 176.300 -0.073 0.000 1.304 69 M CA 0.559 55.790 55.300 -0.115 0.000 1.115 69 M CB 0.526 33.064 32.600 -0.104 0.000 1.664 69 M HN 0.704 nan 8.290 nan 0.000 0.459 70 S N 1.994 117.639 115.700 -0.093 0.000 2.608 70 S HA 0.218 4.688 4.470 0.001 0.000 0.261 70 S C -0.092 174.505 174.600 -0.006 0.000 1.314 70 S CA -0.766 57.425 58.200 -0.014 0.000 0.992 70 S CB 0.636 63.850 63.200 0.024 0.000 0.935 70 S HN 0.599 nan 8.310 nan 0.000 0.564 71 D N 0.984 121.398 120.400 0.023 0.000 2.419 71 D HA 0.096 4.736 4.640 0.001 0.000 0.236 71 D C 0.301 176.627 176.300 0.043 0.000 1.165 71 D CA 0.178 54.196 54.000 0.030 0.000 0.882 71 D CB 0.204 41.027 40.800 0.039 0.000 1.201 71 D HN 0.756 nan 8.370 nan 0.000 0.443 72 E N 0.800 121.023 120.200 0.039 0.000 2.415 72 E HA 0.106 4.457 4.350 0.001 0.000 0.263 72 E C -0.442 176.217 176.600 0.098 0.000 0.995 72 E CA -0.160 56.273 56.400 0.055 0.000 0.915 72 E CB 0.380 30.098 29.700 0.030 0.000 0.951 72 E HN 0.291 nan 8.360 nan 0.000 0.449 73 I N 4.805 125.473 120.570 0.164 0.000 2.331 73 I HA 0.182 4.353 4.170 0.001 0.000 0.292 73 I C -0.706 175.566 176.117 0.259 0.000 0.998 73 I CA -0.815 60.617 61.300 0.220 0.000 1.267 73 I CB 1.589 39.779 38.000 0.316 0.000 1.386 73 I HN 0.263 nan 8.210 nan 0.000 0.476 74 V N 7.541 127.571 119.914 0.193 0.000 2.378 74 V HA 0.378 4.498 4.120 0.001 0.000 0.288 74 V C 0.059 176.261 176.094 0.179 0.000 1.016 74 V CA -0.573 61.834 62.300 0.179 0.000 0.840 74 V CB 1.573 33.459 31.823 0.105 0.000 0.994 74 V HN 0.489 nan 8.190 nan 0.000 0.431 75 L N 3.751 125.112 121.223 0.231 0.000 2.292 75 L HA 0.455 4.796 4.340 0.001 0.000 0.284 75 L C 0.191 177.135 176.870 0.123 0.000 1.065 75 L CA -0.511 54.433 54.840 0.174 0.000 0.806 75 L CB 1.435 43.615 42.059 0.202 0.000 1.175 75 L HN 0.617 nan 8.230 nan 0.000 0.431 76 D N 1.837 122.289 120.400 0.087 0.000 2.378 76 D HA -0.043 4.597 4.640 0.001 0.000 0.238 76 D C 0.305 176.642 176.300 0.062 0.000 1.180 76 D CA -0.009 54.030 54.000 0.065 0.000 0.895 76 D CB 0.441 41.272 40.800 0.051 0.000 1.192 76 D HN 0.427 nan 8.370 nan 0.000 0.438 77 E N 0.923 121.153 120.200 0.051 0.000 3.691 77 E HA -0.272 4.079 4.350 0.001 0.000 0.274 77 E C 0.985 177.607 176.600 0.038 0.000 0.807 77 E CA 0.848 57.273 56.400 0.041 0.000 0.979 77 E CB -0.339 29.381 29.700 0.033 0.000 0.904 77 E HN 0.766 nan 8.360 nan 0.000 0.568 78 G N 3.544 112.365 108.800 0.035 0.000 2.220 78 G HA2 -0.392 3.568 3.960 0.001 0.000 0.269 78 G HA3 -0.392 3.568 3.960 0.001 0.000 0.269 78 G C 0.268 175.181 174.900 0.021 0.000 0.977 78 G CA 0.696 45.812 45.100 0.026 0.000 0.634 78 G HN 0.668 nan 8.290 nan 0.000 0.539 79 E N 0.654 120.872 120.200 0.029 0.000 2.390 79 E HA 0.589 4.939 4.350 0.001 0.000 0.261 79 E C 0.534 177.117 176.600 -0.028 0.000 1.076 79 E CA 0.095 56.507 56.400 0.020 0.000 0.905 79 E CB 0.607 30.331 29.700 0.040 0.000 0.984 79 E HN 0.733 nan 8.360 nan 0.000 0.427 80 A N 3.367 126.134 122.820 -0.090 0.000 2.340 80 A HA 0.483 4.804 4.320 0.001 0.000 0.331 80 A C -1.446 175.923 177.584 -0.358 0.000 1.140 80 A CA -0.586 51.276 52.037 -0.291 0.000 0.801 80 A CB 0.640 19.307 19.000 -0.555 0.000 1.234 80 A HN 0.609 nan 8.150 nan 0.000 0.469 81 F N 1.872 121.449 119.950 -0.621 0.000 2.388 81 F HA 0.564 5.092 4.527 0.001 0.000 0.358 81 F C -1.071 174.356 175.800 -0.621 0.000 1.122 81 F CA -0.421 57.208 58.000 -0.617 0.000 1.056 81 F CB 0.753 39.178 39.000 -0.960 0.000 1.155 81 F HN 0.528 nan 8.300 nan 0.000 0.461 82 Y N 7.100 127.111 120.300 -0.482 0.000 2.504 82 Y HA 0.296 4.847 4.550 0.001 0.000 0.351 82 Y C -0.259 175.397 175.900 -0.406 0.000 0.988 82 Y CA -0.505 57.354 58.100 -0.401 0.000 1.239 82 Y CB 0.489 38.733 38.460 -0.359 0.000 1.128 82 Y HN 0.432 nan 8.280 nan 0.000 0.525 83 L N 5.749 126.886 121.223 -0.144 0.000 2.268 83 L HA 0.270 4.611 4.340 0.001 0.000 0.289 83 L C -0.285 176.498 176.870 -0.145 0.000 1.064 83 L CA -0.087 54.744 54.840 -0.016 0.000 0.824 83 L CB -0.333 41.737 42.059 0.019 0.000 1.202 83 L HN 0.535 nan 8.230 nan 0.000 0.433 84 H N 5.315 124.377 119.070 -0.013 0.000 2.481 84 H HA 0.333 4.890 4.556 0.001 0.000 0.339 84 H C -2.182 173.093 175.328 -0.089 0.000 1.131 84 H CA -1.837 54.188 56.048 -0.038 0.000 1.301 84 H CB 1.057 30.801 29.762 -0.030 0.000 1.476 84 H HN 0.406 nan 8.280 nan 0.000 0.529 85 P HA -0.082 nan 4.420 nan 0.000 0.261 85 P C 0.899 178.147 177.300 -0.088 0.000 1.173 85 P CA 1.391 64.437 63.100 -0.089 0.000 0.760 85 P CB 0.230 31.913 31.700 -0.029 0.000 0.783 86 G N 1.358 110.011 108.800 -0.244 0.000 2.176 86 G HA2 -0.186 3.774 3.960 0.001 0.000 0.253 86 G HA3 -0.186 3.774 3.960 0.001 0.000 0.253 86 G C -0.131 174.817 174.900 0.081 0.000 0.979 86 G CA -0.304 44.779 45.100 -0.027 0.000 0.641 86 G HN 0.534 nan 8.290 nan 0.000 0.530 87 E N -0.017 120.160 120.200 -0.038 0.000 2.145 87 E HA 0.548 4.898 4.350 0.001 0.000 0.270 87 E C -0.168 176.564 176.600 0.221 0.000 0.906 87 E CA -0.908 55.574 56.400 0.136 0.000 0.761 87 E CB 2.145 31.942 29.700 0.162 0.000 1.116 87 E HN 0.255 nan 8.360 nan 0.000 0.408 88 L N 2.407 123.848 121.223 0.362 0.000 2.371 88 L HA 0.521 4.862 4.340 0.001 0.000 0.272 88 L C -0.550 176.630 176.870 0.518 0.000 1.124 88 L CA 0.115 55.202 54.840 0.412 0.000 0.816 88 L CB 0.837 43.017 42.059 0.202 0.000 1.129 88 L HN 0.640 nan 8.230 nan 0.000 0.448 89 A N 4.986 128.124 122.820 0.529 0.000 2.606 89 A HA 0.729 5.049 4.320 0.001 0.000 0.293 89 A C -1.604 176.183 177.584 0.339 0.000 1.082 89 A CA -0.709 51.640 52.037 0.520 0.000 0.685 89 A CB 1.046 20.375 19.000 0.549 0.000 1.284 89 A HN 0.637 nan 8.150 nan 0.000 0.408 90 L N 0.418 121.743 121.223 0.171 0.000 2.331 90 L HA 0.867 5.208 4.340 0.001 0.000 0.275 90 L C 0.502 177.299 176.870 -0.123 0.000 1.022 90 L CA -0.342 54.489 54.840 -0.015 0.000 0.812 90 L CB 1.724 43.749 42.059 -0.055 0.000 1.257 90 L HN 1.080 nan 8.230 nan 0.000 0.435 91 A N 1.867 124.501 122.820 -0.309 0.000 2.594 91 A HA 0.860 5.181 4.320 0.001 0.000 0.307 91 A C -1.714 175.609 177.584 -0.435 0.000 1.203 91 A CA -0.502 51.238 52.037 -0.496 0.000 0.644 91 A CB 1.788 20.535 19.000 -0.422 0.000 1.349 91 A HN 0.395 nan 8.150 nan 0.000 0.510 92 V N 0.209 119.869 119.914 -0.423 0.000 3.048 92 V HA 0.619 4.740 4.120 0.001 0.000 0.303 92 V C -0.040 175.936 176.094 -0.198 0.000 1.214 92 V CA 0.217 62.352 62.300 -0.274 0.000 0.984 92 V CB 2.272 33.965 31.823 -0.216 0.000 1.054 92 V HN 1.727 nan 8.190 nan 0.000 0.430 93 T N 3.057 117.535 114.554 -0.125 0.000 2.900 93 T HA 0.222 4.573 4.350 0.001 0.000 0.307 93 T C 0.988 175.663 174.700 -0.041 0.000 1.065 93 T CA 0.188 62.251 62.100 -0.061 0.000 1.105 93 T CB 0.977 69.826 68.868 -0.031 0.000 0.979 93 T HN 0.684 nan 8.240 nan 0.000 0.544 94 L N 0.561 121.775 121.223 -0.015 0.000 2.046 94 L HA 0.141 4.481 4.340 0.001 0.000 0.208 94 L C 0.901 177.777 176.870 0.010 0.000 1.077 94 L CA 1.697 56.535 54.840 -0.003 0.000 0.747 94 L CB -1.046 41.021 42.059 0.012 0.000 0.896 94 L HN 0.767 nan 8.230 nan 0.000 0.432 95 E N -0.300 119.914 120.200 0.024 0.000 2.338 95 E HA 0.212 4.563 4.350 0.001 0.000 0.272 95 E C -0.079 176.554 176.600 0.054 0.000 1.029 95 E CA 0.087 56.511 56.400 0.040 0.000 0.872 95 E CB 0.860 30.594 29.700 0.056 0.000 1.015 95 E HN 0.141 nan 8.360 nan 0.000 0.417 96 S N 1.799 117.531 115.700 0.054 0.000 2.562 96 S HA 0.459 4.929 4.470 0.001 0.000 0.275 96 S C -0.635 174.026 174.600 0.102 0.000 1.281 96 S CA -0.716 57.528 58.200 0.073 0.000 1.045 96 S CB 0.462 63.678 63.200 0.026 0.000 0.962 96 S HN 0.261 nan 8.310 nan 0.000 0.503 97 V N 3.906 123.924 119.914 0.174 0.000 2.656 97 V HA 0.541 4.661 4.120 0.001 0.000 0.307 97 V C -0.336 175.872 176.094 0.190 0.000 1.051 97 V CA -0.672 61.754 62.300 0.209 0.000 0.893 97 V CB 2.208 34.206 31.823 0.292 0.000 0.999 97 V HN 0.949 nan 8.190 nan 0.000 0.426 98 T N 6.039 120.666 114.554 0.121 0.000 2.840 98 T HA 0.654 5.004 4.350 0.001 0.000 0.287 98 T C -0.622 174.147 174.700 0.115 0.000 0.991 98 T CA -0.309 61.836 62.100 0.074 0.000 0.964 98 T CB 0.852 69.723 68.868 0.004 0.000 0.954 98 T HN 0.360 nan 8.240 nan 0.000 0.438 99 L N 5.552 126.868 121.223 0.156 0.000 2.334 99 L HA 0.565 4.905 4.340 0.001 0.000 0.276 99 L C -1.966 174.979 176.870 0.125 0.000 1.014 99 L CA -2.488 52.446 54.840 0.157 0.000 0.815 99 L CB 1.873 44.042 42.059 0.182 0.000 1.268 99 L HN 0.347 nan 8.230 nan 0.000 0.428 100 P HA 0.061 nan 4.420 nan 0.000 0.277 100 P C 0.129 177.491 177.300 0.102 0.000 1.276 100 P CA -0.378 62.779 63.100 0.095 0.000 0.788 100 P CB 0.869 32.621 31.700 0.087 0.000 1.114 101 A N 0.327 123.194 122.820 0.078 0.000 2.168 101 A HA -0.117 4.204 4.320 0.001 0.000 0.215 101 A C 1.053 178.687 177.584 0.083 0.000 1.152 101 A CA 1.499 53.580 52.037 0.074 0.000 0.716 101 A CB -1.155 17.877 19.000 0.053 0.000 0.794 101 A HN 0.632 nan 8.150 nan 0.000 0.465 102 D N -1.626 118.838 120.400 0.107 0.000 2.463 102 D HA 0.370 5.010 4.640 0.001 0.000 0.224 102 D C -0.283 176.117 176.300 0.167 0.000 1.174 102 D CA -0.236 53.839 54.000 0.126 0.000 0.829 102 D CB 0.000 40.875 40.800 0.125 0.000 0.993 102 D HN 0.187 nan 8.370 nan 0.000 0.497 103 L N 0.258 121.572 121.223 0.151 0.000 2.431 103 L HA 0.559 4.900 4.340 0.001 0.000 0.266 103 L C -1.587 175.310 176.870 0.045 0.000 0.978 103 L CA -1.160 53.761 54.840 0.136 0.000 0.822 103 L CB 2.316 44.509 42.059 0.224 0.000 1.310 103 L HN -0.110 nan 8.230 nan 0.000 0.409 104 V N 3.995 123.890 119.914 -0.031 0.000 2.581 104 V HA 0.929 5.050 4.120 0.001 0.000 0.303 104 V C 0.184 176.039 176.094 -0.397 0.000 1.041 104 V CA 0.103 62.246 62.300 -0.262 0.000 0.907 104 V CB 1.772 33.386 31.823 -0.350 0.000 0.994 104 V HN 0.904 nan 8.190 nan 0.000 0.442 105 G N 4.405 112.842 108.800 -0.605 0.000 2.410 105 G HA2 0.618 4.579 3.960 0.001 0.000 0.330 105 G HA3 0.618 4.579 3.960 0.001 0.000 0.330 105 G C -1.813 172.408 174.900 -1.132 0.000 1.142 105 G CA -0.598 44.071 45.100 -0.717 0.000 0.902 105 G HN 0.733 nan 8.290 nan 0.000 0.491 106 W N 0.546 121.522 121.300 -0.540 0.000 2.839 106 W HA 0.509 5.170 4.660 0.001 0.000 0.334 106 W C -0.759 175.515 176.519 -0.408 0.000 1.064 106 W CA -0.869 56.147 57.345 -0.549 0.000 1.236 106 W CB 2.302 31.485 29.460 -0.462 0.000 1.405 106 W HN 0.429 nan 8.180 nan 0.000 0.478 107 L N 4.425 125.597 121.223 -0.085 0.000 2.272 107 L HA 0.549 4.889 4.340 0.001 0.000 0.289 107 L C -0.647 176.319 176.870 0.161 0.000 1.032 107 L CA 0.095 54.923 54.840 -0.020 0.000 0.810 107 L CB 0.378 42.369 42.059 -0.114 0.000 1.205 107 L HN 0.297 nan 8.230 nan 0.000 0.422 108 D N 3.140 123.603 120.400 0.106 0.000 2.299 108 D HA 0.507 5.148 4.640 0.001 0.000 0.243 108 D C 0.099 176.469 176.300 0.117 0.000 0.982 108 D CA -0.169 53.907 54.000 0.126 0.000 0.924 108 D CB 2.082 42.926 40.800 0.075 0.000 1.238 108 D HN 0.700 nan 8.370 nan 0.000 0.484 109 G N 0.336 109.211 108.800 0.125 0.000 2.873 109 G HA2 0.408 4.369 3.960 0.001 0.000 0.170 109 G HA3 0.408 4.369 3.960 0.001 0.000 0.170 109 G C -0.307 174.633 174.900 0.067 0.000 1.608 109 G CA -0.263 44.899 45.100 0.103 0.000 1.084 109 G HN 0.351 nan 8.290 nan 0.000 0.563 110 R N -1.242 119.289 120.500 0.052 0.000 2.548 110 R HA 0.351 4.691 4.340 0.001 0.000 0.280 110 R C 0.659 176.973 176.300 0.022 0.000 1.061 110 R CA -0.437 55.684 56.100 0.035 0.000 0.915 110 R CB 1.889 32.209 30.300 0.034 0.000 1.210 110 R HN 0.466 nan 8.270 nan 0.000 0.442 111 S N 0.772 116.481 115.700 0.015 0.000 2.387 111 S HA -0.169 4.302 4.470 0.001 0.000 0.230 111 S C 1.409 176.012 174.600 0.005 0.000 1.035 111 S CA 2.162 60.366 58.200 0.008 0.000 1.014 111 S CB 0.067 63.270 63.200 0.005 0.000 0.836 111 S HN 0.643 nan 8.310 nan 0.000 0.466 112 S N 1.113 116.816 115.700 0.006 0.000 2.382 112 S HA 0.046 4.516 4.470 0.001 0.000 0.228 112 S C 1.717 176.315 174.600 -0.004 0.000 1.027 112 S CA 1.200 59.401 58.200 0.001 0.000 0.991 112 S CB -0.327 62.874 63.200 0.002 0.000 0.823 112 S HN 0.472 nan 8.310 nan 0.000 0.469 113 L N 0.914 122.137 121.223 0.001 0.000 2.131 113 L HA 0.045 4.385 4.340 0.001 0.000 0.206 113 L C 2.790 179.657 176.870 -0.004 0.000 1.087 113 L CA 0.884 55.720 54.840 -0.006 0.000 0.767 113 L CB -0.726 41.336 42.059 0.005 0.000 0.917 113 L HN 0.285 nan 8.230 nan 0.000 0.441 114 A N 0.616 123.439 122.820 0.004 0.000 1.908 114 A HA -0.218 4.102 4.320 0.001 0.000 0.218 114 A C 2.304 179.886 177.584 -0.003 0.000 1.181 114 A CA 1.567 53.606 52.037 0.003 0.000 0.627 114 A CB -0.528 18.473 19.000 0.002 0.000 0.818 114 A HN 0.350 nan 8.150 nan 0.000 0.445 115 R N -0.914 119.583 120.500 -0.005 0.000 2.339 115 R HA 0.140 4.481 4.340 0.001 0.000 0.199 115 R C 0.500 176.793 176.300 -0.011 0.000 1.018 115 R CA 0.559 56.655 56.100 -0.007 0.000 1.036 115 R CB -0.217 30.079 30.300 -0.006 0.000 0.899 115 R HN 0.493 nan 8.270 nan 0.000 0.473 116 L N -1.159 120.055 121.223 -0.016 0.000 2.959 116 L HA 0.317 4.657 4.340 0.001 0.000 0.259 116 L C 0.900 177.752 176.870 -0.030 0.000 1.185 116 L CA -0.047 54.778 54.840 -0.025 0.000 0.998 116 L CB 1.086 43.125 42.059 -0.034 0.000 1.337 116 L HN 0.293 nan 8.230 nan 0.000 0.555 117 G N 1.145 109.935 108.800 -0.017 0.000 2.143 117 G HA2 -0.302 3.659 3.960 0.001 0.000 0.249 117 G HA3 -0.302 3.659 3.960 0.001 0.000 0.249 117 G C -0.084 174.809 174.900 -0.012 0.000 0.981 117 G CA 0.062 45.155 45.100 -0.010 0.000 0.665 117 G HN 0.180 nan 8.290 nan 0.000 0.528 118 L N 1.841 123.052 121.223 -0.019 0.000 2.342 118 L HA 0.694 5.035 4.340 0.001 0.000 0.285 118 L C 0.746 177.649 176.870 0.055 0.000 1.095 118 L CA -0.288 54.545 54.840 -0.011 0.000 0.843 118 L CB 0.266 42.284 42.059 -0.068 0.000 1.201 118 L HN 0.244 nan 8.230 nan 0.000 0.445 119 M N 5.305 124.970 119.600 0.109 0.000 2.180 119 M HA 0.187 4.667 4.480 0.001 0.000 0.358 119 M C 1.078 177.515 176.300 0.229 0.000 1.233 119 M CA -0.350 55.014 55.300 0.107 0.000 1.114 119 M CB 1.449 34.108 32.600 0.099 0.000 1.594 119 M HN 0.592 nan 8.290 nan 0.000 0.467 120 V N -0.042 119.983 119.914 0.184 0.000 3.660 120 V HA 0.193 4.314 4.120 0.001 0.000 0.276 120 V C -0.029 176.145 176.094 0.133 0.000 1.317 120 V CA 0.663 63.117 62.300 0.257 0.000 1.097 120 V CB -1.072 30.904 31.823 0.254 0.000 0.863 120 V HN 1.024 nan 8.190 nan 0.000 0.438 121 H N -2.630 116.459 119.070 0.033 0.000 3.008 121 H HA 0.787 5.343 4.556 0.001 0.000 0.354 121 H C -1.577 173.754 175.328 0.005 0.000 1.252 121 H CA -0.991 55.049 56.048 -0.014 0.000 1.117 121 H CB 1.969 31.722 29.762 -0.016 0.000 1.857 121 H HN -0.137 nan 8.280 nan 0.000 0.547 122 V N 2.805 122.747 119.914 0.046 0.000 2.266 122 V HA 0.178 4.298 4.120 0.001 0.000 0.266 122 V C 0.189 176.322 176.094 0.065 0.000 1.036 122 V CA -0.049 62.236 62.300 -0.025 0.000 0.828 122 V CB 0.253 32.070 31.823 -0.010 0.000 1.081 122 V HN 1.253 nan 8.190 nan 0.000 0.449 123 T N 1.028 115.630 114.554 0.081 0.000 3.318 123 T HA -0.180 4.171 4.350 0.001 0.000 0.413 123 T C 0.055 174.883 174.700 0.212 0.000 0.771 123 T CA 0.949 63.161 62.100 0.186 0.000 2.056 123 T CB -1.170 67.737 68.868 0.064 0.000 1.684 123 T HN 1.942 nan 8.240 nan 0.000 0.610 124 A N 1.854 124.858 122.820 0.307 0.000 2.667 124 A HA 0.656 4.976 4.320 0.001 0.000 0.291 124 A C 0.032 177.608 177.584 -0.014 0.000 1.123 124 A CA -0.195 51.910 52.037 0.114 0.000 0.832 124 A CB 0.303 19.326 19.000 0.037 0.000 1.396 124 A HN 1.336 nan 8.150 nan 0.000 0.401 125 H N -0.186 118.705 119.070 -0.298 0.000 2.885 125 H HA 0.451 5.008 4.556 0.001 0.000 0.254 125 H C 0.243 175.413 175.328 -0.264 0.000 1.185 125 H CA -0.346 55.427 56.048 -0.458 0.000 1.029 125 H CB 0.227 29.417 29.762 -0.952 0.000 1.743 125 H HN 0.469 nan 8.280 nan 0.000 0.632 126 R N 1.843 122.071 120.500 -0.452 0.000 2.308 126 R HA 0.255 4.596 4.340 0.001 0.000 0.305 126 R C -0.811 175.036 176.300 -0.755 0.000 1.053 126 R CA -0.665 54.947 56.100 -0.813 0.000 0.957 126 R CB 0.570 30.491 30.300 -0.631 0.000 1.022 126 R HN 0.277 nan 8.270 nan 0.000 0.461 127 I N 4.286 124.341 120.570 -0.858 0.000 2.330 127 I HA 0.226 4.396 4.170 0.001 0.000 0.289 127 I C 0.031 175.818 176.117 -0.551 0.000 1.001 127 I CA -0.615 60.236 61.300 -0.748 0.000 1.193 127 I CB 1.152 38.773 38.000 -0.632 0.000 1.345 127 I HN 0.550 nan 8.210 nan 0.000 0.461 128 D N 8.088 128.230 120.400 -0.429 0.000 2.344 128 D HA 0.247 4.888 4.640 0.001 0.000 0.244 128 D C -2.198 174.085 176.300 -0.028 0.000 1.134 128 D CA -0.899 52.970 54.000 -0.220 0.000 0.930 128 D CB 1.213 41.929 40.800 -0.140 0.000 1.175 128 D HN 0.264 nan 8.370 nan 0.000 0.437 129 P HA 0.054 nan 4.420 nan 0.000 0.267 129 P C 0.714 178.100 177.300 0.143 0.000 1.205 129 P CA 0.242 63.388 63.100 0.076 0.000 0.765 129 P CB 0.783 32.521 31.700 0.063 0.000 0.828 130 G N 2.159 111.050 108.800 0.151 0.000 2.195 130 G HA2 -0.215 3.745 3.960 0.001 0.000 0.246 130 G HA3 -0.215 3.745 3.960 0.001 0.000 0.246 130 G C 0.013 175.033 174.900 0.200 0.000 0.984 130 G CA -0.312 44.885 45.100 0.161 0.000 0.633 130 G HN 0.622 nan 8.290 nan 0.000 0.525 131 W N 1.652 122.974 121.300 0.037 0.000 2.257 131 W HA 0.511 5.171 4.660 0.001 0.000 0.337 131 W C -0.065 176.464 176.519 0.017 0.000 1.321 131 W CA 1.037 58.374 57.345 -0.015 0.000 1.267 131 W CB 0.971 30.336 29.460 -0.158 0.000 1.187 131 W HN 0.445 nan 8.180 nan 0.000 0.565 132 S N 4.348 119.488 115.700 -0.933 0.000 2.750 132 S HA 0.669 5.140 4.470 0.001 0.000 0.276 132 S C -0.445 173.591 174.600 -0.939 0.000 1.165 132 S CA 0.340 58.134 58.200 -0.677 0.000 1.047 132 S CB 0.446 63.453 63.200 -0.321 0.000 1.056 132 S HN 1.139 nan 8.310 nan 0.000 0.481 133 G N 2.263 110.726 108.800 -0.562 0.000 2.368 133 G HA2 0.215 4.175 3.960 0.001 0.000 0.302 133 G HA3 0.215 4.175 3.960 0.001 0.000 0.302 133 G C -0.724 174.275 174.900 0.164 0.000 1.329 133 G CA -0.327 44.627 45.100 -0.244 0.000 0.935 133 G HN 0.935 nan 8.290 nan 0.000 0.590 134 C N -0.229 119.161 119.300 0.149 0.000 2.595 134 C HA 0.616 5.077 4.460 0.001 0.000 0.384 134 C C 1.006 176.157 174.990 0.268 0.000 1.289 134 C CA -0.177 58.947 59.018 0.175 0.000 2.372 134 C CB -0.320 27.456 27.740 0.059 0.000 2.593 134 C HN 0.524 nan 8.230 nan 0.000 0.639 135 I N 1.896 122.527 120.570 0.102 0.000 2.336 135 I HA 0.262 4.432 4.170 0.001 0.000 0.292 135 I C -0.163 175.875 176.117 -0.132 0.000 0.991 135 I CA -0.159 61.108 61.300 -0.054 0.000 1.227 135 I CB 0.978 38.885 38.000 -0.154 0.000 1.366 135 I HN 0.323 nan 8.210 nan 0.000 0.466 136 V N 7.636 127.439 119.914 -0.185 0.000 2.461 136 V HA 0.243 4.363 4.120 0.001 0.000 0.275 136 V C 0.249 176.173 176.094 -0.283 0.000 1.047 136 V CA -0.343 61.822 62.300 -0.225 0.000 0.955 136 V CB 1.135 32.825 31.823 -0.222 0.000 0.988 136 V HN 0.445 nan 8.190 nan 0.000 0.471 137 L N 4.773 125.779 121.223 -0.362 0.000 2.289 137 L HA 0.707 5.047 4.340 0.001 0.000 0.285 137 L C 0.399 176.987 176.870 -0.471 0.000 1.049 137 L CA -0.382 54.160 54.840 -0.497 0.000 0.804 137 L CB 1.392 42.936 42.059 -0.858 0.000 1.195 137 L HN 0.677 nan 8.230 nan 0.000 0.428 138 A N 4.471 127.114 122.820 -0.294 0.000 2.322 138 A HA 0.603 4.924 4.320 0.001 0.000 0.327 138 A C -0.796 176.786 177.584 -0.003 0.000 1.394 138 A CA -0.296 51.684 52.037 -0.095 0.000 0.921 138 A CB -0.112 18.887 19.000 -0.002 0.000 1.153 138 A HN 0.588 nan 8.150 nan 0.000 0.523 139 F N 1.728 121.753 119.950 0.124 0.000 2.408 139 F HA 0.467 4.995 4.527 0.001 0.000 0.344 139 F C -0.197 175.732 175.800 0.215 0.000 1.112 139 F CA -0.490 57.590 58.000 0.134 0.000 1.096 139 F CB 1.337 40.407 39.000 0.116 0.000 1.129 139 F HN 0.627 nan 8.300 nan 0.000 0.486 140 Y N 3.728 124.185 120.300 0.262 0.000 2.406 140 Y HA 0.313 4.864 4.550 0.001 0.000 0.340 140 Y C -0.941 175.015 175.900 0.094 0.000 0.975 140 Y CA -1.262 56.926 58.100 0.147 0.000 1.056 140 Y CB 1.238 39.745 38.460 0.079 0.000 1.210 140 Y HN 0.476 nan 8.280 nan 0.000 0.448 141 N N 2.800 121.145 118.700 -0.592 0.000 2.500 141 N HA 0.089 4.829 4.740 0.001 0.000 0.236 141 N C 0.128 175.315 175.510 -0.538 0.000 1.022 141 N CA 0.286 53.091 53.050 -0.408 0.000 0.935 141 N CB 1.068 39.398 38.487 -0.262 0.000 1.147 141 N HN 0.670 nan 8.380 nan 0.000 0.512 142 S N 0.976 116.565 115.700 -0.185 0.000 2.593 142 S HA 0.206 4.677 4.470 0.001 0.000 0.217 142 S C 0.991 175.586 174.600 -0.009 0.000 0.966 142 S CA -0.185 58.023 58.200 0.014 0.000 0.914 142 S CB -0.042 63.270 63.200 0.186 0.000 0.776 142 S HN 0.421 nan 8.310 nan 0.000 0.523 143 G N 0.904 109.673 108.800 -0.053 0.000 2.531 143 G HA2 0.433 4.393 3.960 0.001 0.000 0.281 143 G HA3 0.433 4.393 3.960 0.001 0.000 0.281 143 G C 0.402 175.283 174.900 -0.031 0.000 1.382 143 G CA -0.692 44.389 45.100 -0.032 0.000 1.045 143 G HN 0.184 nan 8.290 nan 0.000 0.533 144 K N -1.284 119.103 120.400 -0.022 0.000 2.354 144 K HA 0.245 4.565 4.320 0.001 0.000 0.194 144 K C -0.101 176.491 176.600 -0.013 0.000 1.045 144 K CA 0.092 56.372 56.287 -0.013 0.000 1.026 144 K CB 0.379 32.875 32.500 -0.007 0.000 0.866 144 K HN 0.120 nan 8.250 nan 0.000 0.530 145 L N 1.424 122.632 121.223 -0.025 0.000 2.342 145 L HA 0.374 4.714 4.340 0.001 0.000 0.271 145 L C -2.546 174.292 176.870 -0.053 0.000 1.008 145 L CA -2.187 52.637 54.840 -0.027 0.000 0.818 145 L CB 1.492 43.535 42.059 -0.027 0.000 1.296 145 L HN -0.183 nan 8.230 nan 0.000 0.427 146 P HA 0.219 nan 4.420 nan 0.000 0.269 146 P C -1.231 175.986 177.300 -0.138 0.000 1.209 146 P CA -0.006 62.985 63.100 -0.182 0.000 0.776 146 P CB 0.428 31.923 31.700 -0.341 0.000 0.876 147 L N 1.458 122.580 121.223 -0.168 0.000 2.376 147 L HA 0.610 4.951 4.340 0.001 0.000 0.275 147 L C 0.088 176.844 176.870 -0.191 0.000 0.987 147 L CA -1.070 53.685 54.840 -0.143 0.000 0.828 147 L CB 1.904 43.873 42.059 -0.149 0.000 1.249 147 L HN 0.309 nan 8.230 nan 0.000 0.409 148 A N 5.609 128.309 122.820 -0.199 0.000 2.309 148 A HA 0.706 5.027 4.320 0.001 0.000 0.290 148 A C -0.431 176.989 177.584 -0.273 0.000 1.206 148 A CA -0.287 51.512 52.037 -0.397 0.000 0.850 148 A CB 0.101 18.883 19.000 -0.364 0.000 1.118 148 A HN 0.666 nan 8.150 nan 0.000 0.523 149 L N 3.430 124.496 121.223 -0.262 0.000 2.322 149 L HA 0.592 4.933 4.340 0.001 0.000 0.281 149 L C 0.130 176.952 176.870 -0.081 0.000 1.014 149 L CA -0.559 54.199 54.840 -0.136 0.000 0.815 149 L CB 1.412 43.405 42.059 -0.110 0.000 1.247 149 L HN 0.716 nan 8.230 nan 0.000 0.421 150 R N 2.603 123.092 120.500 -0.017 0.000 2.494 150 R HA 0.467 4.807 4.340 0.001 0.000 0.305 150 R C -2.642 173.716 176.300 0.097 0.000 0.959 150 R CA -2.172 53.940 56.100 0.021 0.000 0.864 150 R CB 1.448 31.742 30.300 -0.010 0.000 1.159 150 R HN 0.272 nan 8.270 nan 0.000 0.446 151 P HA -0.095 nan 4.420 nan 0.000 0.260 151 P C 0.774 178.122 177.300 0.080 0.000 1.172 151 P CA 1.254 64.437 63.100 0.138 0.000 0.760 151 P CB 0.448 32.231 31.700 0.139 0.000 0.773 152 G N 2.274 111.114 108.800 0.067 0.000 2.232 152 G HA2 -0.236 3.724 3.960 0.001 0.000 0.226 152 G HA3 -0.236 3.724 3.960 0.001 0.000 0.226 152 G C 0.236 175.163 174.900 0.045 0.000 0.996 152 G CA 0.175 45.304 45.100 0.048 0.000 0.626 152 G HN 0.670 nan 8.290 nan 0.000 0.509 153 M N 1.021 120.650 119.600 0.049 0.000 2.240 153 M HA 0.594 5.075 4.480 0.001 0.000 0.317 153 M C 0.547 176.876 176.300 0.047 0.000 1.087 153 M CA -0.032 55.292 55.300 0.039 0.000 1.176 153 M CB 0.358 32.976 32.600 0.029 0.000 1.439 153 M HN 0.038 nan 8.290 nan 0.000 0.452 154 L N 2.528 123.775 121.223 0.039 0.000 2.462 154 L HA 0.080 4.421 4.340 0.001 0.000 0.272 154 L C 0.618 177.522 176.870 0.057 0.000 1.166 154 L CA -0.068 54.798 54.840 0.045 0.000 0.880 154 L CB 0.524 42.605 42.059 0.036 0.000 1.142 154 L HN 0.830 nan 8.230 nan 0.000 0.473 155 I N 1.316 121.933 120.570 0.078 0.000 4.323 155 I HA 0.397 4.567 4.170 0.001 0.000 0.328 155 I C 0.715 176.901 176.117 0.116 0.000 1.310 155 I CA 0.313 61.685 61.300 0.119 0.000 1.186 155 I CB 0.832 38.944 38.000 0.186 0.000 1.130 155 I HN 0.640 nan 8.210 nan 0.000 0.411 156 G N -0.062 108.786 108.800 0.080 0.000 2.427 156 G HA2 0.697 4.657 3.960 0.001 0.000 0.306 156 G HA3 0.697 4.657 3.960 0.001 0.000 0.306 156 G C -1.931 172.997 174.900 0.047 0.000 1.280 156 G CA -0.034 45.108 45.100 0.070 0.000 0.837 156 G HN 0.314 nan 8.290 nan 0.000 0.482 157 A N -0.874 121.967 122.820 0.034 0.000 2.539 157 A HA 0.853 5.173 4.320 0.001 0.000 0.296 157 A C -1.307 176.257 177.584 -0.033 0.000 1.073 157 A CA -0.526 51.520 52.037 0.016 0.000 0.700 157 A CB 1.517 20.529 19.000 0.020 0.000 1.296 157 A HN 0.900 nan 8.150 nan 0.000 0.405 158 L N 1.821 123.001 121.223 -0.071 0.000 2.341 158 L HA 0.651 4.991 4.340 0.001 0.000 0.278 158 L C 0.240 176.869 176.870 -0.401 0.000 1.005 158 L CA -0.522 54.145 54.840 -0.289 0.000 0.818 158 L CB 2.239 44.112 42.059 -0.311 0.000 1.259 158 L HN 0.903 nan 8.230 nan 0.000 0.418 159 S N 1.366 116.744 115.700 -0.536 0.000 2.600 159 S HA 0.807 5.277 4.470 0.001 0.000 0.300 159 S C -0.979 173.200 174.600 -0.702 0.000 1.087 159 S CA -0.694 57.261 58.200 -0.409 0.000 0.965 159 S CB 1.863 65.005 63.200 -0.097 0.000 1.089 159 S HN 0.289 nan 8.310 nan 0.000 0.496 160 F N 0.269 120.209 119.950 -0.017 0.000 2.539 160 F HA 0.547 5.074 4.527 0.001 0.000 0.318 160 F C 0.045 175.789 175.800 -0.092 0.000 1.135 160 F CA -0.517 57.425 58.000 -0.096 0.000 0.915 160 F CB 2.082 40.954 39.000 -0.215 0.000 1.176 160 F HN 0.792 nan 8.300 nan 0.000 0.440 161 E N 5.171 125.440 120.200 0.115 0.000 2.220 161 E HA 0.446 4.796 4.350 0.001 0.000 0.256 161 E C -2.818 173.825 176.600 0.072 0.000 0.881 161 E CA -2.511 53.953 56.400 0.107 0.000 0.766 161 E CB 1.848 31.701 29.700 0.254 0.000 1.187 161 E HN 0.183 nan 8.360 nan 0.000 0.419 162 P HA -0.039 nan 4.420 nan 0.000 0.265 162 P C -0.639 176.723 177.300 0.104 0.000 1.187 162 P CA 0.424 63.579 63.100 0.092 0.000 0.766 162 P CB 0.504 32.270 31.700 0.110 0.000 0.820 163 L N 1.554 122.844 121.223 0.112 0.000 2.454 163 L HA 0.211 4.551 4.340 0.001 0.000 0.256 163 L C 1.884 178.805 176.870 0.086 0.000 1.136 163 L CA -0.231 54.666 54.840 0.095 0.000 0.804 163 L CB 0.482 42.593 42.059 0.086 0.000 1.181 163 L HN 0.398 nan 8.230 nan 0.000 0.469 164 S N -0.844 114.898 115.700 0.071 0.000 2.419 164 S HA 0.054 4.525 4.470 0.001 0.000 0.233 164 S C 0.670 175.304 174.600 0.057 0.000 1.016 164 S CA 0.535 58.771 58.200 0.059 0.000 0.974 164 S CB -0.270 62.960 63.200 0.050 0.000 0.786 164 S HN 0.913 nan 8.310 nan 0.000 0.492 165 G N 0.656 109.492 108.800 0.060 0.000 2.489 165 G HA2 0.516 4.476 3.960 0.001 0.000 0.305 165 G HA3 0.516 4.476 3.960 0.001 0.000 0.305 165 G C -3.472 171.463 174.900 0.059 0.000 1.311 165 G CA -1.059 44.075 45.100 0.056 0.000 0.813 165 G HN 0.071 nan 8.290 nan 0.000 0.480 166 P HA 0.408 nan 4.420 nan 0.000 0.267 166 P C 0.239 177.566 177.300 0.045 0.000 1.209 166 P CA 0.264 63.393 63.100 0.049 0.000 0.763 166 P CB 0.952 32.673 31.700 0.035 0.000 0.816 167 A N 3.811 126.662 122.820 0.051 0.000 2.540 167 A HA 0.061 4.381 4.320 0.001 0.000 0.239 167 A C 1.511 179.118 177.584 0.039 0.000 1.061 167 A CA -0.137 51.928 52.037 0.048 0.000 0.758 167 A CB -0.181 18.854 19.000 0.057 0.000 0.991 167 A HN 0.424 nan 8.150 nan 0.000 0.502 168 V N 2.914 122.848 119.914 0.033 0.000 2.951 168 V HA 0.003 4.124 4.120 0.001 0.000 0.255 168 V C 1.405 177.513 176.094 0.023 0.000 1.088 168 V CA 1.538 63.853 62.300 0.025 0.000 1.109 168 V CB -0.621 31.214 31.823 0.020 0.000 0.724 168 V HN 0.784 nan 8.190 nan 0.000 0.471 169 R N 0.690 121.208 120.500 0.030 0.000 2.681 169 R HA 0.285 4.625 4.340 0.001 0.000 0.277 169 R C -2.545 173.784 176.300 0.048 0.000 1.563 169 R CA -1.255 54.861 56.100 0.026 0.000 1.673 169 R CB 1.068 31.379 30.300 0.019 0.000 1.258 169 R HN 0.333 nan 8.270 nan 0.000 0.650 170 P HA -0.069 nan 4.420 nan 0.000 0.273 170 P C 0.203 177.580 177.300 0.127 0.000 1.250 170 P CA -0.281 62.880 63.100 0.102 0.000 0.793 170 P CB 0.812 32.565 31.700 0.088 0.000 1.011 171 Y N 1.504 121.840 120.300 0.060 0.000 2.224 171 Y HA -0.241 4.310 4.550 0.001 0.000 0.289 171 Y C 2.291 178.218 175.900 0.045 0.000 1.146 171 Y CA 2.373 60.522 58.100 0.082 0.000 1.182 171 Y CB -0.493 38.072 38.460 0.174 0.000 0.983 171 Y HN 0.390 nan 8.280 nan 0.000 0.524 172 N N 0.281 119.052 118.700 0.118 0.000 2.381 172 N HA -0.168 4.573 4.740 0.001 0.000 0.182 172 N C 1.337 176.818 175.510 -0.048 0.000 1.025 172 N CA 1.408 54.465 53.050 0.012 0.000 0.888 172 N CB -0.495 38.002 38.487 0.017 0.000 0.965 172 N HN 0.394 nan 8.380 nan 0.000 0.438 173 R N -0.341 120.136 120.500 -0.039 0.000 2.397 173 R HA 0.200 4.540 4.340 0.001 0.000 0.241 173 R C 0.403 176.660 176.300 -0.073 0.000 0.914 173 R CA -0.389 55.683 56.100 -0.048 0.000 1.071 173 R CB 0.581 30.868 30.300 -0.021 0.000 1.116 173 R HN 0.122 nan 8.270 nan 0.000 0.524 174 R N 2.175 122.605 120.500 -0.116 0.000 2.267 174 R HA -0.022 4.318 4.340 0.001 0.000 0.319 174 R C 0.894 177.099 176.300 -0.158 0.000 1.067 174 R CA 0.084 56.106 56.100 -0.130 0.000 0.936 174 R CB 0.757 30.965 30.300 -0.153 0.000 1.006 174 R HN 0.264 nan 8.270 nan 0.000 0.452 175 E N 2.785 122.920 120.200 -0.107 0.000 2.118 175 E HA -0.228 4.123 4.350 0.001 0.000 0.195 175 E C 0.121 176.653 176.600 -0.114 0.000 0.992 175 E CA 1.764 58.105 56.400 -0.097 0.000 0.804 175 E CB 0.031 29.691 29.700 -0.066 0.000 0.741 175 E HN 0.726 nan 8.360 nan 0.000 0.458 176 D N 0.803 121.134 120.400 -0.115 0.000 2.388 176 D HA 0.220 4.861 4.640 0.001 0.000 0.221 176 D C -0.027 176.182 176.300 -0.151 0.000 1.133 176 D CA -0.087 53.847 54.000 -0.109 0.000 0.831 176 D CB 0.118 40.877 40.800 -0.068 0.000 0.962 176 D HN 0.335 nan 8.370 nan 0.000 0.502 177 A N 0.764 123.434 122.820 -0.251 0.000 2.520 177 A HA 0.144 4.464 4.320 0.001 0.000 0.245 177 A C 1.144 178.559 177.584 -0.282 0.000 1.072 177 A CA -0.161 51.629 52.037 -0.413 0.000 0.761 177 A CB 0.481 18.908 19.000 -0.955 0.000 1.004 177 A HN 0.129 nan 8.150 nan 0.000 0.499 178 K N 1.065 121.331 120.400 -0.225 0.000 2.166 178 K HA 0.032 4.352 4.320 0.001 0.000 0.201 178 K C -0.215 176.104 176.600 -0.467 0.000 1.052 178 K CA 1.308 57.304 56.287 -0.484 0.000 0.969 178 K CB 0.091 32.031 32.500 -0.933 0.000 0.761 178 K HN 0.823 nan 8.250 nan 0.000 0.459 179 Y N 1.007 121.528 120.300 0.369 0.000 2.751 179 Y HA 0.260 4.811 4.550 0.001 0.000 0.289 179 Y C -0.190 175.911 175.900 0.336 0.000 1.110 179 Y CA -0.826 57.518 58.100 0.406 0.000 1.251 179 Y CB 0.249 39.007 38.460 0.496 0.000 1.178 179 Y HN -0.232 nan 8.280 nan 0.000 0.540 180 R N 0.602 121.247 120.500 0.241 0.000 2.694 180 R HA 0.037 4.378 4.340 0.001 0.000 0.268 180 R C 0.232 176.495 176.300 -0.062 0.000 1.061 180 R CA -0.019 56.080 56.100 -0.002 0.000 1.133 180 R CB -0.021 30.247 30.300 -0.055 0.000 1.020 180 R HN 0.433 nan 8.270 nan 0.000 0.475 181 N N 1.011 119.614 118.700 -0.162 0.000 2.705 181 N HA -0.253 4.488 4.740 0.001 0.000 0.255 181 N C -0.913 174.569 175.510 -0.046 0.000 1.008 181 N CA 0.683 53.665 53.050 -0.114 0.000 0.742 181 N CB -0.638 37.805 38.487 -0.073 0.000 0.906 181 N HN 0.534 nan 8.380 nan 0.000 0.541 182 Q N 0.719 120.500 119.800 -0.032 0.000 2.271 182 Q HA 0.352 4.692 4.340 0.001 0.000 0.258 182 Q C 0.169 176.193 176.000 0.040 0.000 0.936 182 Q CA -0.271 55.577 55.803 0.075 0.000 0.909 182 Q CB 1.001 29.881 28.738 0.237 0.000 1.253 182 Q HN 0.426 nan 8.270 nan 0.000 0.440 183 Q N 2.135 121.950 119.800 0.025 0.000 2.946 183 Q HA -0.044 4.296 4.340 0.001 0.000 0.177 183 Q C 0.056 176.060 176.000 0.006 0.000 0.632 183 Q CA 0.237 56.053 55.803 0.022 0.000 1.393 183 Q CB -1.062 27.704 28.738 0.047 0.000 0.713 183 Q HN 1.145 nan 8.270 nan 0.000 1.174 184 G N 0.843 109.635 108.800 -0.013 0.000 2.527 184 G HA2 -0.155 3.806 3.960 0.001 0.000 0.227 184 G HA3 -0.155 3.806 3.960 0.001 0.000 0.227 184 G C -0.134 174.722 174.900 -0.074 0.000 1.291 184 G CA -0.083 44.986 45.100 -0.052 0.000 0.904 184 G HN 0.818 nan 8.290 nan 0.000 0.577 185 A N -0.078 122.679 122.820 -0.105 0.000 3.063 185 A HA 0.582 4.903 4.320 0.001 0.000 0.263 185 A C 0.756 178.299 177.584 -0.067 0.000 1.736 185 A CA 0.537 52.500 52.037 -0.125 0.000 1.408 185 A CB -0.560 18.340 19.000 -0.167 0.000 1.108 185 A HN 1.701 nan 8.150 nan 0.000 0.621 186 V N 1.793 121.689 119.914 -0.031 0.000 2.529 186 V HA 0.267 4.387 4.120 0.001 0.000 0.292 186 V C 1.208 177.317 176.094 0.025 0.000 1.028 186 V CA 0.254 62.571 62.300 0.028 0.000 1.074 186 V CB 0.216 32.106 31.823 0.112 0.000 0.958 186 V HN 0.840 nan 8.190 nan 0.000 0.481 187 A N 4.456 127.300 122.820 0.040 0.000 2.366 187 A HA 0.388 4.708 4.320 0.001 0.000 0.250 187 A C 0.878 178.547 177.584 0.142 0.000 1.099 187 A CA 0.109 52.175 52.037 0.048 0.000 0.794 187 A CB 0.164 19.176 19.000 0.021 0.000 1.056 187 A HN 0.966 nan 8.150 nan 0.000 0.499 188 S N -0.719 115.069 115.700 0.148 0.000 2.626 188 S HA 0.016 4.486 4.470 0.001 0.000 0.303 188 S C 0.743 175.468 174.600 0.209 0.000 1.256 188 S CA 0.263 58.588 58.200 0.207 0.000 1.069 188 S CB -0.227 63.074 63.200 0.169 0.000 0.807 188 S HN 0.541 nan 8.310 nan 0.000 0.500 189 R N 3.832 124.497 120.500 0.276 0.000 2.696 189 R HA 0.257 4.598 4.340 0.001 0.000 0.355 189 R C 1.197 177.528 176.300 0.051 0.000 1.138 189 R CA -0.284 55.872 56.100 0.093 0.000 1.059 189 R CB -0.082 30.180 30.300 -0.063 0.000 1.380 189 R HN 0.663 nan 8.270 nan 0.000 0.578 190 I N 2.296 122.925 120.570 0.099 0.000 2.423 190 I HA -0.296 3.875 4.170 0.001 0.000 0.254 190 I C 1.755 177.893 176.117 0.035 0.000 1.151 190 I CA 1.678 63.022 61.300 0.073 0.000 1.421 190 I CB -0.015 38.035 38.000 0.083 0.000 1.079 190 I HN 0.292 nan 8.210 nan 0.000 0.431 191 D N 0.222 120.637 120.400 0.024 0.000 2.309 191 D HA -0.238 4.403 4.640 0.001 0.000 0.212 191 D C 1.526 177.822 176.300 -0.007 0.000 0.968 191 D CA 0.948 54.951 54.000 0.007 0.000 0.882 191 D CB -0.572 40.229 40.800 0.002 0.000 0.918 191 D HN 0.398 nan 8.370 nan 0.000 0.503 192 K N 0.329 120.716 120.400 -0.020 0.000 2.486 192 K HA -0.007 4.314 4.320 0.001 0.000 0.194 192 K C 0.302 176.886 176.600 -0.028 0.000 1.033 192 K CA 0.042 56.306 56.287 -0.038 0.000 1.004 192 K CB 0.111 32.565 32.500 -0.077 0.000 0.798 192 K HN 0.172 nan 8.250 nan 0.000 0.495 193 D N 0.000 120.394 120.400 -0.009 0.000 6.856 193 D HA 0.000 4.640 4.640 0.001 0.000 0.175 193 D CA 0.000 54.000 54.000 0.001 0.000 0.868 193 D CB 0.000 40.810 40.800 0.017 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683