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 1xs1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLEFY 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 3.257 123.760 120.500 0.005 0.000 2.778 2 R HA 0.667 5.006 4.340 -0.002 0.000 0.277 2 R C -0.835 175.457 176.300 -0.012 0.000 0.977 2 R CA -0.922 55.182 56.100 0.006 0.000 0.950 2 R CB 1.436 31.743 30.300 0.011 0.000 1.165 2 R HN 0.778 nan 8.270 nan 0.000 0.474 3 L N 2.523 123.718 121.223 -0.048 0.000 2.513 3 L HA 0.053 4.392 4.340 -0.002 0.000 0.272 3 L C 1.192 178.050 176.870 -0.021 0.000 1.187 3 L CA -0.401 54.387 54.840 -0.087 0.000 0.895 3 L CB -0.098 41.808 42.059 -0.255 0.000 1.147 3 L HN 0.739 nan 8.230 nan 0.000 0.483 4 C N 0.963 120.260 119.300 -0.006 0.000 2.563 4 C HA 0.153 4.613 4.460 -0.002 0.000 0.358 4 C C 1.719 176.717 174.990 0.013 0.000 1.336 4 C CA -0.372 58.653 59.018 0.011 0.000 2.454 4 C CB 0.685 28.435 27.740 0.017 0.000 2.448 4 C HN 0.938 nan 8.230 nan 0.000 0.670 5 D N 0.656 121.069 120.400 0.022 0.000 2.158 5 D HA -0.250 4.389 4.640 -0.002 0.000 0.197 5 D C 2.027 178.340 176.300 0.023 0.000 0.995 5 D CA 1.804 55.819 54.000 0.025 0.000 0.846 5 D CB -0.565 40.252 40.800 0.028 0.000 0.941 5 D HN 0.810 nan 8.370 nan 0.000 0.456 6 R N 0.419 120.935 120.500 0.027 0.000 2.081 6 R HA -0.131 4.208 4.340 -0.002 0.000 0.235 6 R C 1.320 177.651 176.300 0.052 0.000 1.131 6 R CA 1.698 57.819 56.100 0.036 0.000 0.960 6 R CB -0.066 30.256 30.300 0.036 0.000 0.856 6 R HN 0.109 nan 8.270 nan 0.000 0.436 7 D N 0.152 120.585 120.400 0.054 0.000 2.224 7 D HA -0.086 4.553 4.640 -0.002 0.000 0.205 7 D C 1.909 178.248 176.300 0.065 0.000 0.965 7 D CA 0.927 54.990 54.000 0.105 0.000 0.852 7 D CB 0.024 40.878 40.800 0.090 0.000 0.947 7 D HN 0.339 nan 8.370 nan 0.000 0.494 8 I N 1.078 121.622 120.570 -0.043 0.000 2.226 8 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 8 I C 2.362 178.468 176.117 -0.018 0.000 1.100 8 I CA 1.027 62.258 61.300 -0.116 0.000 1.374 8 I CB -0.121 37.825 38.000 -0.091 0.000 1.057 8 I HN -0.072 nan 8.210 nan 0.000 0.413 9 E N 0.871 121.084 120.200 0.021 0.000 2.033 9 E HA -0.290 4.059 4.350 -0.002 0.000 0.199 9 E C 2.311 178.952 176.600 0.068 0.000 1.011 9 E CA 1.860 58.282 56.400 0.036 0.000 0.815 9 E CB -0.214 29.507 29.700 0.035 0.000 0.755 9 E HN 0.515 nan 8.360 nan 0.000 0.451 10 A N 0.003 122.888 122.820 0.107 0.000 1.902 10 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 10 A C 1.788 179.466 177.584 0.156 0.000 1.181 10 A CA 1.460 53.570 52.037 0.121 0.000 0.623 10 A CB -0.993 18.093 19.000 0.144 0.000 0.818 10 A HN 0.404 nan 8.150 nan 0.000 0.443 11 W N -0.001 121.257 121.300 -0.070 0.000 2.358 11 W HA -0.063 4.597 4.660 -0.001 0.000 0.303 11 W C 2.114 178.579 176.519 -0.091 0.000 1.208 11 W CA 1.277 58.569 57.345 -0.087 0.000 1.274 11 W CB -0.842 28.539 29.460 -0.131 0.000 1.138 11 W HN 0.249 nan 8.180 nan 0.000 0.515 12 L N -0.464 120.836 121.223 0.128 0.000 2.017 12 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 12 L C 2.169 179.053 176.870 0.024 0.000 1.073 12 L CA 1.445 56.311 54.840 0.043 0.000 0.745 12 L CB -0.930 41.135 42.059 0.010 0.000 0.894 12 L HN -0.152 nan 8.230 nan 0.000 0.432 13 D N 0.207 120.623 120.400 0.026 0.000 2.123 13 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 13 D C 2.047 178.339 176.300 -0.013 0.000 0.992 13 D CA 1.323 55.328 54.000 0.007 0.000 0.833 13 D CB -0.020 40.786 40.800 0.011 0.000 0.954 13 D HN 0.373 nan 8.370 nan 0.000 0.455 14 E N -0.911 119.271 120.200 -0.030 0.000 2.481 14 E HA 0.194 4.543 4.350 -0.002 0.000 0.195 14 E C 1.110 177.663 176.600 -0.077 0.000 1.047 14 E CA 0.432 56.790 56.400 -0.070 0.000 0.867 14 E CB 0.304 29.928 29.700 -0.127 0.000 0.858 14 E HN 0.282 nan 8.360 nan 0.000 0.513 15 G N 1.507 110.280 108.800 -0.046 0.000 2.147 15 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.244 15 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.244 15 G C 0.782 175.647 174.900 -0.057 0.000 1.005 15 G CA 0.510 45.588 45.100 -0.037 0.000 0.713 15 G HN 0.235 nan 8.290 nan 0.000 0.515 16 R N -0.989 119.451 120.500 -0.101 0.000 2.115 16 R HA 0.280 4.619 4.340 -0.002 0.000 0.226 16 R C 1.387 177.747 176.300 0.100 0.000 1.100 16 R CA 1.575 57.576 56.100 -0.165 0.000 0.980 16 R CB -0.055 29.831 30.300 -0.691 0.000 0.875 16 R HN 0.785 nan 8.270 nan 0.000 0.445 17 L N -3.885 117.441 121.223 0.170 0.000 2.359 17 L HA 0.622 4.961 4.340 -0.002 0.000 0.256 17 L C -0.862 176.033 176.870 0.042 0.000 1.026 17 L CA -0.716 54.202 54.840 0.128 0.000 0.828 17 L CB 2.399 44.521 42.059 0.104 0.000 1.406 17 L HN -0.283 nan 8.230 nan 0.000 0.413 18 S N 1.307 117.027 115.700 0.032 0.000 2.532 18 S HA 0.829 5.298 4.470 -0.002 0.000 0.299 18 S C -1.060 173.559 174.600 0.033 0.000 1.105 18 S CA -0.500 57.713 58.200 0.022 0.000 1.018 18 S CB 0.704 63.916 63.200 0.020 0.000 1.021 18 S HN 0.625 nan 8.310 nan 0.000 0.483 19 I N 4.963 125.548 120.570 0.025 0.000 2.468 19 I HA 0.426 4.595 4.170 -0.002 0.000 0.284 19 I C -0.912 175.227 176.117 0.038 0.000 1.038 19 I CA -0.685 60.645 61.300 0.050 0.000 1.083 19 I CB 1.764 39.801 38.000 0.063 0.000 1.223 19 I HN 0.518 nan 8.210 nan 0.000 0.443 20 N N 7.763 126.486 118.700 0.039 0.000 2.448 20 N HA 0.424 5.163 4.740 -0.002 0.000 0.279 20 N C -2.814 172.712 175.510 0.027 0.000 1.025 20 N CA -1.365 51.700 53.050 0.026 0.000 0.898 20 N CB 2.392 40.888 38.487 0.016 0.000 1.303 20 N HN 0.227 nan 8.380 nan 0.000 0.495 21 P HA 0.172 nan 4.420 nan 0.000 0.277 21 P C -0.194 177.122 177.300 0.027 0.000 1.240 21 P CA -0.426 62.687 63.100 0.021 0.000 0.798 21 P CB 1.437 33.148 31.700 0.019 0.000 0.979 22 R N 3.008 123.522 120.500 0.023 0.000 2.370 22 R HA 0.215 4.554 4.340 -0.002 0.000 0.309 22 R C -1.932 174.384 176.300 0.027 0.000 1.059 22 R CA -1.272 54.843 56.100 0.025 0.000 0.981 22 R CB -0.601 29.710 30.300 0.018 0.000 0.972 22 R HN 0.368 nan 8.270 nan 0.000 0.437 23 P HA 0.096 nan 4.420 nan 0.000 0.268 23 P C -2.436 174.882 177.300 0.029 0.000 1.205 23 P CA -0.935 62.185 63.100 0.034 0.000 0.771 23 P CB 0.355 32.081 31.700 0.044 0.000 0.858 24 P HA -0.001 nan 4.420 nan 0.000 0.275 24 P C 1.002 178.317 177.300 0.024 0.000 1.266 24 P CA -0.319 62.794 63.100 0.022 0.000 0.793 24 P CB 0.703 32.415 31.700 0.020 0.000 1.074 25 V N 0.739 120.665 119.914 0.021 0.000 2.370 25 V HA -0.297 3.822 4.120 -0.002 0.000 0.252 25 V C 2.049 178.156 176.094 0.023 0.000 1.068 25 V CA 2.390 64.702 62.300 0.021 0.000 1.061 25 V CB -1.181 30.653 31.823 0.018 0.000 0.656 25 V HN 0.519 nan 8.190 nan 0.000 0.455 26 E N -0.298 119.915 120.200 0.021 0.000 2.265 26 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 26 E C 2.138 178.753 176.600 0.025 0.000 0.996 26 E CA 0.746 57.159 56.400 0.021 0.000 0.832 26 E CB -0.146 29.566 29.700 0.019 0.000 0.756 26 E HN 0.487 nan 8.360 nan 0.000 0.491 27 R N -0.003 120.514 120.500 0.029 0.000 2.334 27 R HA 0.243 4.583 4.340 -0.002 0.000 0.216 27 R C 0.036 176.361 176.300 0.042 0.000 0.905 27 R CA 0.146 56.266 56.100 0.035 0.000 1.064 27 R CB 0.462 30.784 30.300 0.037 0.000 1.046 27 R HN 0.202 nan 8.270 nan 0.000 0.508 28 I N 2.517 123.110 120.570 0.038 0.000 2.382 28 I HA 0.182 4.352 4.170 -0.002 0.000 0.285 28 I C -0.922 175.216 176.117 0.036 0.000 1.007 28 I CA -0.836 60.490 61.300 0.043 0.000 1.142 28 I CB 1.346 39.370 38.000 0.040 0.000 1.289 28 I HN 0.074 nan 8.210 nan 0.000 0.453 29 N N 3.768 122.490 118.700 0.038 0.000 2.504 29 N HA 0.701 5.440 4.740 -0.002 0.000 0.268 29 N C 0.087 175.615 175.510 0.030 0.000 1.184 29 N CA -0.286 52.782 53.050 0.030 0.000 0.875 29 N CB 1.605 40.107 38.487 0.025 0.000 1.630 29 N HN 0.656 nan 8.380 nan 0.000 0.486 30 G N 0.884 109.699 108.800 0.025 0.000 2.677 30 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.321 30 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.321 30 G C 0.467 175.382 174.900 0.025 0.000 1.181 30 G CA 1.306 46.418 45.100 0.021 0.000 0.965 30 G HN 1.733 nan 8.290 nan 0.000 0.548 31 A N 0.263 123.100 122.820 0.027 0.000 2.610 31 A HA 0.707 5.027 4.320 -0.002 0.000 0.291 31 A C 0.587 178.205 177.584 0.057 0.000 1.116 31 A CA 1.512 53.570 52.037 0.035 0.000 0.963 31 A CB 0.112 19.124 19.000 0.019 0.000 1.220 31 A HN 2.059 nan 8.150 nan 0.000 0.530 32 T N -2.710 111.880 114.554 0.061 0.000 2.896 32 T HA 0.645 4.994 4.350 -0.002 0.000 0.297 32 T C -0.886 173.876 174.700 0.103 0.000 1.108 32 T CA -0.695 61.450 62.100 0.075 0.000 1.004 32 T CB 1.769 70.658 68.868 0.035 0.000 1.159 32 T HN 0.265 nan 8.240 nan 0.000 0.499 33 V N 2.056 122.057 119.914 0.144 0.000 2.357 33 V HA 0.380 4.499 4.120 -0.002 0.000 0.284 33 V C -0.306 175.842 176.094 0.089 0.000 1.018 33 V CA -0.958 61.425 62.300 0.137 0.000 0.841 33 V CB 1.196 33.151 31.823 0.221 0.000 0.991 33 V HN 0.907 nan 8.190 nan 0.000 0.437 34 D N 3.131 123.571 120.400 0.065 0.000 2.372 34 D HA 0.384 5.023 4.640 -0.002 0.000 0.243 34 D C 0.132 176.465 176.300 0.055 0.000 1.121 34 D CA 0.227 54.258 54.000 0.052 0.000 0.898 34 D CB 2.204 43.030 40.800 0.044 0.000 1.202 34 D HN 0.530 nan 8.370 nan 0.000 0.428 35 V N -0.598 119.344 119.914 0.048 0.000 2.960 35 V HA 0.699 4.818 4.120 -0.002 0.000 0.315 35 V C -0.103 176.019 176.094 0.047 0.000 1.087 35 V CA -1.030 61.297 62.300 0.046 0.000 0.982 35 V CB 2.238 34.082 31.823 0.035 0.000 1.039 35 V HN 0.381 nan 8.190 nan 0.000 0.437 36 R N 1.039 121.565 120.500 0.043 0.000 2.902 36 R HA 0.705 5.044 4.340 -0.002 0.000 0.258 36 R C -1.274 175.055 176.300 0.049 0.000 1.071 36 R CA -1.021 55.109 56.100 0.049 0.000 1.024 36 R CB 1.809 32.134 30.300 0.042 0.000 1.184 36 R HN 0.691 nan 8.270 nan 0.000 0.492 37 L N 1.059 122.324 121.223 0.070 0.000 2.331 37 L HA 0.351 4.690 4.340 -0.002 0.000 0.278 37 L C 0.403 177.286 176.870 0.021 0.000 1.106 37 L CA 0.520 55.407 54.840 0.078 0.000 0.824 37 L CB 1.187 43.348 42.059 0.170 0.000 1.142 37 L HN 0.749 nan 8.230 nan 0.000 0.443 38 G N 2.759 111.513 108.800 -0.076 0.000 2.489 38 G HA2 0.144 4.103 3.960 -0.002 0.000 0.271 38 G HA3 0.144 4.103 3.960 -0.002 0.000 0.271 38 G C 0.147 174.971 174.900 -0.128 0.000 1.427 38 G CA 0.138 45.169 45.100 -0.114 0.000 1.057 38 G HN 0.843 nan 8.290 nan 0.000 0.532 39 N N -1.316 117.313 118.700 -0.119 0.000 2.365 39 N HA 0.127 4.866 4.740 -0.002 0.000 0.257 39 N C -0.474 175.032 175.510 -0.007 0.000 1.287 39 N CA -0.252 52.816 53.050 0.031 0.000 0.882 39 N CB 0.770 39.317 38.487 0.100 0.000 1.250 39 N HN 0.332 nan 8.380 nan 0.000 0.507 40 K N 0.586 120.776 120.400 -0.350 0.000 2.376 40 K HA 0.474 4.793 4.320 -0.002 0.000 0.257 40 K C -1.387 174.870 176.600 -0.572 0.000 0.939 40 K CA -0.437 55.699 56.287 -0.251 0.000 0.809 40 K CB 1.451 33.852 32.500 -0.165 0.000 1.121 40 K HN -0.085 nan 8.250 nan 0.000 0.425 41 F N 0.550 120.460 119.950 -0.066 0.000 2.629 41 F HA 0.584 5.110 4.527 -0.001 0.000 0.316 41 F C -0.007 175.737 175.800 -0.094 0.000 1.081 41 F CA -0.972 56.936 58.000 -0.154 0.000 0.954 41 F CB 2.011 40.832 39.000 -0.298 0.000 1.337 41 F HN 0.154 nan 8.300 nan 0.000 0.474 42 R N -0.005 120.529 120.500 0.057 0.000 2.668 42 R HA 0.685 5.024 4.340 -0.002 0.000 0.272 42 R C -1.212 175.072 176.300 -0.027 0.000 1.019 42 R CA -0.737 55.356 56.100 -0.012 0.000 0.894 42 R CB 2.741 32.959 30.300 -0.137 0.000 1.228 42 R HN 0.893 nan 8.270 nan 0.000 0.460 43 T N -1.326 113.207 114.554 -0.035 0.000 2.888 43 T HA 0.654 5.004 4.350 -0.002 0.000 0.288 43 T C -0.603 173.970 174.700 -0.211 0.000 1.063 43 T CA -0.652 61.469 62.100 0.036 0.000 1.010 43 T CB 1.064 70.093 68.868 0.268 0.000 1.214 43 T HN 0.205 nan 8.240 nan 0.000 0.533 44 F N 0.731 120.760 119.950 0.131 0.000 2.450 44 F HA 0.573 5.099 4.527 -0.002 0.000 0.332 44 F C 0.955 176.807 175.800 0.087 0.000 1.093 44 F CA -1.153 56.903 58.000 0.093 0.000 1.003 44 F CB 1.715 40.769 39.000 0.090 0.000 1.151 44 F HN 0.484 nan 8.300 nan 0.000 0.474 45 R N 1.242 121.855 120.500 0.189 0.000 2.505 45 R HA 0.362 4.701 4.340 -0.002 0.000 0.284 45 R C 0.832 177.133 176.300 0.002 0.000 1.324 45 R CA -0.414 55.749 56.100 0.105 0.000 1.432 45 R CB 0.627 30.941 30.300 0.024 0.000 1.107 45 R HN 0.909 nan 8.270 nan 0.000 0.587 46 G N 1.822 110.688 108.800 0.111 0.000 2.498 46 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.219 46 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.219 46 G C 1.180 176.112 174.900 0.054 0.000 1.119 46 G CA 0.412 45.565 45.100 0.088 0.000 0.766 46 G HN 0.790 nan 8.290 nan 0.000 0.552 47 H N 0.153 119.267 119.070 0.073 0.000 2.555 47 H HA -0.003 4.552 4.556 -0.001 0.000 0.269 47 H C 1.836 177.196 175.328 0.054 0.000 0.988 47 H CA 1.455 57.538 56.048 0.058 0.000 1.178 47 H CB -0.503 29.288 29.762 0.048 0.000 1.373 47 H HN 0.365 nan 8.280 nan 0.000 0.588 48 T N -2.293 112.074 114.554 -0.313 0.000 3.081 48 T HA 0.549 4.898 4.350 -0.002 0.000 0.250 48 T C 0.769 175.436 174.700 -0.055 0.000 1.100 48 T CA 0.114 62.103 62.100 -0.185 0.000 1.038 48 T CB 0.197 68.913 68.868 -0.253 0.000 0.962 48 T HN 0.535 nan 8.240 nan 0.000 0.516 49 A N -0.368 122.441 122.820 -0.018 0.000 2.574 49 A HA 0.877 5.197 4.320 -0.002 0.000 0.297 49 A C 0.905 178.533 177.584 0.074 0.000 1.062 49 A CA -0.353 51.693 52.037 0.015 0.000 0.686 49 A CB 0.791 19.779 19.000 -0.019 0.000 1.285 49 A HN 0.279 nan 8.150 nan 0.000 0.403 50 A N 0.773 123.674 122.820 0.134 0.000 1.935 50 A HA 0.588 4.907 4.320 -0.002 0.000 0.214 50 A C 0.496 178.288 177.584 0.347 0.000 1.178 50 A CA 1.675 53.847 52.037 0.225 0.000 0.640 50 A CB -0.377 18.786 19.000 0.272 0.000 0.825 50 A HN 1.921 nan 8.150 nan 0.000 0.447 51 F N -3.883 116.078 119.950 0.019 0.000 2.858 51 F HA 0.696 5.222 4.527 -0.002 0.000 0.319 51 F C -1.509 174.305 175.800 0.022 0.000 1.166 51 F CA -1.582 56.428 58.000 0.017 0.000 0.899 51 F CB 0.823 39.831 39.000 0.012 0.000 1.332 51 F HN -0.159 nan 8.300 nan 0.000 0.461 52 I N 1.627 122.123 120.570 -0.122 0.000 2.433 52 I HA 0.260 4.429 4.170 -0.002 0.000 0.292 52 I C -1.184 174.830 176.117 -0.173 0.000 1.001 52 I CA -0.550 60.600 61.300 -0.250 0.000 1.119 52 I CB 1.640 39.604 38.000 -0.060 0.000 1.289 52 I HN 0.527 nan 8.210 nan 0.000 0.438 53 D N 7.096 127.324 120.400 -0.287 0.000 2.479 53 D HA 0.229 4.868 4.640 -0.002 0.000 0.218 53 D C 1.149 177.453 176.300 0.007 0.000 1.131 53 D CA -0.173 53.814 54.000 -0.022 0.000 0.916 53 D CB 0.906 41.706 40.800 0.000 0.000 1.022 53 D HN 0.480 nan 8.370 nan 0.000 0.515 54 L N 1.828 123.078 121.223 0.045 0.000 2.089 54 L HA -0.178 4.161 4.340 -0.002 0.000 0.213 54 L C 1.683 178.572 176.870 0.032 0.000 1.079 54 L CA 1.054 55.916 54.840 0.037 0.000 0.758 54 L CB -0.343 41.746 42.059 0.051 0.000 0.891 54 L HN 0.261 nan 8.230 nan 0.000 0.433 55 S N -0.159 115.566 115.700 0.040 0.000 2.383 55 S HA 0.423 4.892 4.470 -0.002 0.000 0.227 55 S C 0.203 174.822 174.600 0.031 0.000 1.261 55 S CA -0.439 57.781 58.200 0.033 0.000 1.262 55 S CB -0.196 63.026 63.200 0.036 0.000 0.992 55 S HN 0.265 nan 8.310 nan 0.000 0.491 56 G N 1.709 110.520 108.800 0.018 0.000 2.705 56 G HA2 0.633 4.592 3.960 -0.002 0.000 0.299 56 G HA3 0.633 4.592 3.960 -0.002 0.000 0.299 56 G C -2.977 171.924 174.900 0.001 0.000 1.315 56 G CA -1.933 43.175 45.100 0.013 0.000 1.045 56 G HN 0.369 nan 8.290 nan 0.000 0.517 57 P HA 0.076 nan 4.420 nan 0.000 0.261 57 P C 0.658 177.950 177.300 -0.013 0.000 1.183 57 P CA 0.079 63.176 63.100 -0.005 0.000 0.761 57 P CB 1.061 32.759 31.700 -0.003 0.000 0.785 58 K N 3.856 124.251 120.400 -0.010 0.000 2.032 58 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 58 K C 1.111 177.703 176.600 -0.015 0.000 1.048 58 K CA 1.837 58.117 56.287 -0.012 0.000 0.927 58 K CB -0.276 32.218 32.500 -0.010 0.000 0.712 58 K HN 0.341 nan 8.250 nan 0.000 0.441 59 D N 0.531 120.923 120.400 -0.014 0.000 2.104 59 D HA -0.196 4.443 4.640 -0.002 0.000 0.194 59 D C 1.881 178.168 176.300 -0.021 0.000 0.994 59 D CA 1.403 55.395 54.000 -0.014 0.000 0.830 59 D CB -0.230 40.563 40.800 -0.011 0.000 0.959 59 D HN 0.375 nan 8.370 nan 0.000 0.452 60 E N 0.466 120.650 120.200 -0.026 0.000 2.033 60 E HA -0.166 4.183 4.350 -0.002 0.000 0.199 60 E C 2.290 178.854 176.600 -0.059 0.000 1.011 60 E CA 1.071 57.445 56.400 -0.043 0.000 0.815 60 E CB -0.093 29.578 29.700 -0.048 0.000 0.755 60 E HN 0.017 nan 8.360 nan 0.000 0.451 61 V N 0.230 120.112 119.914 -0.054 0.000 2.287 61 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 61 V C 2.382 178.455 176.094 -0.037 0.000 1.053 61 V CA 1.940 64.206 62.300 -0.057 0.000 1.027 61 V CB -0.847 30.954 31.823 -0.036 0.000 0.646 61 V HN 0.345 nan 8.190 nan 0.000 0.447 62 S N 0.147 115.833 115.700 -0.023 0.000 2.370 62 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 62 S C 2.115 176.704 174.600 -0.017 0.000 1.033 62 S CA 1.818 60.010 58.200 -0.013 0.000 1.011 62 S CB -0.380 62.814 63.200 -0.011 0.000 0.852 62 S HN 0.629 nan 8.310 nan 0.000 0.457 63 A N 1.270 124.075 122.820 -0.025 0.000 1.902 63 A HA 0.222 4.541 4.320 -0.002 0.000 0.217 63 A C 2.494 180.058 177.584 -0.033 0.000 1.181 63 A CA 1.913 53.934 52.037 -0.026 0.000 0.623 63 A CB -1.404 17.579 19.000 -0.028 0.000 0.818 63 A HN 0.810 nan 8.150 nan 0.000 0.443 64 A N -0.309 122.481 122.820 -0.050 0.000 1.855 64 A HA 0.011 4.330 4.320 -0.002 0.000 0.215 64 A C 2.175 179.744 177.584 -0.025 0.000 1.191 64 A CA 1.387 53.389 52.037 -0.058 0.000 0.613 64 A CB -0.701 18.232 19.000 -0.111 0.000 0.829 64 A HN 0.441 nan 8.150 nan 0.000 0.442 65 L N -0.232 120.984 121.223 -0.011 0.000 2.013 65 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 65 L C 2.121 178.995 176.870 0.006 0.000 1.073 65 L CA 1.715 56.565 54.840 0.017 0.000 0.753 65 L CB -0.647 41.426 42.059 0.024 0.000 0.890 65 L HN 0.354 nan 8.230 nan 0.000 0.432 66 D N -0.635 119.762 120.400 -0.005 0.000 2.178 66 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 66 D C 2.364 178.655 176.300 -0.015 0.000 0.980 66 D CA 0.973 54.967 54.000 -0.009 0.000 0.842 66 D CB -0.069 40.727 40.800 -0.008 0.000 0.948 66 D HN 0.275 nan 8.370 nan 0.000 0.472 67 R N 0.292 120.781 120.500 -0.019 0.000 2.062 67 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 67 R C 2.424 178.701 176.300 -0.038 0.000 1.128 67 R CA 1.186 57.267 56.100 -0.031 0.000 0.960 67 R CB -0.325 29.951 30.300 -0.039 0.000 0.855 67 R HN 0.228 nan 8.270 nan 0.000 0.432 68 V N -1.233 118.673 119.914 -0.013 0.000 2.871 68 V HA 0.069 4.188 4.120 -0.002 0.000 0.256 68 V C 1.000 177.099 176.094 0.009 0.000 1.082 68 V CA 0.576 62.889 62.300 0.022 0.000 1.105 68 V CB -0.181 31.703 31.823 0.102 0.000 0.713 68 V HN 0.023 nan 8.190 nan 0.000 0.473 69 M N 2.910 122.484 119.600 -0.044 0.000 2.185 69 M HA 0.367 4.846 4.480 -0.002 0.000 0.357 69 M C 0.695 176.932 176.300 -0.104 0.000 1.260 69 M CA 0.420 55.628 55.300 -0.153 0.000 1.124 69 M CB 0.741 33.259 32.600 -0.137 0.000 1.600 69 M HN 0.654 nan 8.290 nan 0.000 0.467 70 S N 2.490 118.117 115.700 -0.121 0.000 2.589 70 S HA 0.163 4.632 4.470 -0.002 0.000 0.265 70 S C -0.059 174.527 174.600 -0.022 0.000 1.342 70 S CA -0.655 57.524 58.200 -0.035 0.000 1.005 70 S CB 0.547 63.750 63.200 0.005 0.000 0.909 70 S HN 0.616 nan 8.310 nan 0.000 0.555 71 D N 0.706 121.113 120.400 0.011 0.000 2.354 71 D HA 0.112 4.751 4.640 -0.002 0.000 0.238 71 D C 0.239 176.556 176.300 0.028 0.000 1.250 71 D CA -0.052 53.958 54.000 0.016 0.000 0.911 71 D CB 0.118 40.935 40.800 0.029 0.000 1.163 71 D HN 0.786 nan 8.370 nan 0.000 0.456 72 E N 0.086 120.302 120.200 0.027 0.000 2.376 72 E HA 0.140 4.489 4.350 -0.002 0.000 0.266 72 E C -0.427 176.225 176.600 0.087 0.000 1.009 72 E CA -0.270 56.156 56.400 0.043 0.000 0.902 72 E CB 0.373 30.087 29.700 0.024 0.000 0.972 72 E HN 0.246 nan 8.360 nan 0.000 0.439 73 I N 4.890 125.548 120.570 0.147 0.000 2.325 73 I HA 0.124 4.293 4.170 -0.002 0.000 0.291 73 I C -0.651 175.618 176.117 0.254 0.000 1.019 73 I CA -0.659 60.766 61.300 0.207 0.000 1.302 73 I CB 1.260 39.436 38.000 0.293 0.000 1.401 73 I HN 0.222 nan 8.210 nan 0.000 0.485 74 V N 7.456 127.483 119.914 0.188 0.000 2.357 74 V HA 0.322 4.441 4.120 -0.002 0.000 0.284 74 V C 0.226 176.425 176.094 0.175 0.000 1.018 74 V CA -0.678 61.729 62.300 0.178 0.000 0.841 74 V CB 1.417 33.302 31.823 0.105 0.000 0.991 74 V HN 0.505 nan 8.190 nan 0.000 0.437 75 L N 4.625 125.983 121.223 0.225 0.000 2.360 75 L HA 0.294 4.633 4.340 -0.002 0.000 0.276 75 L C 0.434 177.365 176.870 0.103 0.000 1.121 75 L CA -0.131 54.803 54.840 0.157 0.000 0.845 75 L CB 0.664 42.837 42.059 0.189 0.000 1.143 75 L HN 0.662 nan 8.230 nan 0.000 0.452 76 D N 3.267 123.709 120.400 0.070 0.000 2.382 76 D HA -0.011 4.628 4.640 -0.002 0.000 0.240 76 D C 0.320 176.647 176.300 0.045 0.000 1.146 76 D CA -0.171 53.861 54.000 0.053 0.000 0.897 76 D CB 1.008 41.833 40.800 0.043 0.000 1.197 76 D HN 0.434 nan 8.370 nan 0.000 0.432 77 E N 0.138 120.361 120.200 0.039 0.000 2.442 77 E HA 0.036 4.385 4.350 -0.002 0.000 0.262 77 E C 0.831 177.447 176.600 0.027 0.000 1.004 77 E CA 0.462 56.882 56.400 0.034 0.000 0.928 77 E CB 0.478 30.195 29.700 0.029 0.000 0.937 77 E HN 0.707 nan 8.360 nan 0.000 0.446 78 G N 3.691 112.505 108.800 0.023 0.000 2.168 78 G HA2 -0.329 3.631 3.960 -0.002 0.000 0.257 78 G HA3 -0.329 3.631 3.960 -0.002 0.000 0.257 78 G C 0.182 175.086 174.900 0.007 0.000 0.997 78 G CA 0.871 45.980 45.100 0.015 0.000 0.708 78 G HN 0.592 nan 8.290 nan 0.000 0.520 79 E N -0.073 120.129 120.200 0.005 0.000 2.207 79 E HA 0.753 5.102 4.350 -0.002 0.000 0.270 79 E C 0.213 176.767 176.600 -0.078 0.000 0.927 79 E CA -0.314 56.076 56.400 -0.017 0.000 0.799 79 E CB 1.391 31.095 29.700 0.006 0.000 1.172 79 E HN 0.687 nan 8.360 nan 0.000 0.404 80 A N 3.192 125.897 122.820 -0.193 0.000 2.337 80 A HA 0.505 4.824 4.320 -0.002 0.000 0.331 80 A C -1.392 175.905 177.584 -0.478 0.000 1.137 80 A CA -0.618 51.182 52.037 -0.394 0.000 0.807 80 A CB 0.585 19.162 19.000 -0.705 0.000 1.250 80 A HN 0.642 nan 8.150 nan 0.000 0.468 81 F N 1.757 121.332 119.950 -0.626 0.000 2.405 81 F HA 0.563 5.089 4.527 -0.001 0.000 0.355 81 F C -1.054 174.422 175.800 -0.540 0.000 1.121 81 F CA -0.256 57.370 58.000 -0.623 0.000 1.112 81 F CB 0.491 38.895 39.000 -0.994 0.000 1.126 81 F HN 0.505 nan 8.300 nan 0.000 0.481 82 Y N 7.013 126.959 120.300 -0.590 0.000 2.383 82 Y HA 0.359 4.908 4.550 -0.001 0.000 0.344 82 Y C -0.359 175.270 175.900 -0.451 0.000 0.986 82 Y CA -0.672 57.161 58.100 -0.445 0.000 1.175 82 Y CB 0.999 39.195 38.460 -0.439 0.000 1.152 82 Y HN 0.488 nan 8.280 nan 0.000 0.511 83 L N 5.705 126.874 121.223 -0.090 0.000 2.259 83 L HA 0.327 4.666 4.340 -0.002 0.000 0.288 83 L C -0.400 176.404 176.870 -0.109 0.000 1.051 83 L CA -0.135 54.734 54.840 0.049 0.000 0.824 83 L CB -0.321 41.791 42.059 0.087 0.000 1.206 83 L HN 0.570 nan 8.230 nan 0.000 0.429 84 H N 4.917 124.005 119.070 0.031 0.000 2.551 84 H HA 0.299 4.854 4.556 -0.001 0.000 0.358 84 H C -2.199 173.093 175.328 -0.060 0.000 1.151 84 H CA -1.778 54.261 56.048 -0.015 0.000 1.374 84 H CB 0.872 30.623 29.762 -0.018 0.000 1.473 84 H HN 0.419 nan 8.280 nan 0.000 0.574 85 P HA -0.064 nan 4.420 nan 0.000 0.261 85 P C 0.829 178.084 177.300 -0.075 0.000 1.173 85 P CA 1.399 64.468 63.100 -0.053 0.000 0.760 85 P CB 0.254 31.948 31.700 -0.010 0.000 0.783 86 G N 1.718 110.375 108.800 -0.240 0.000 2.162 86 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.260 86 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.260 86 G C -0.047 174.838 174.900 -0.025 0.000 0.976 86 G CA -0.236 44.780 45.100 -0.141 0.000 0.655 86 G HN 0.537 nan 8.290 nan 0.000 0.533 87 E N 0.132 120.303 120.200 -0.048 0.000 2.183 87 E HA 0.417 4.766 4.350 -0.002 0.000 0.250 87 E C 0.252 176.987 176.600 0.225 0.000 0.901 87 E CA -0.887 55.592 56.400 0.131 0.000 0.741 87 E CB 1.297 31.106 29.700 0.182 0.000 1.182 87 E HN 0.376 nan 8.360 nan 0.000 0.425 88 L N 2.463 123.867 121.223 0.301 0.000 2.525 88 L HA 0.265 4.604 4.340 -0.002 0.000 0.278 88 L C -0.446 176.700 176.870 0.460 0.000 1.218 88 L CA 0.484 55.537 54.840 0.354 0.000 0.878 88 L CB 0.367 42.523 42.059 0.162 0.000 1.127 88 L HN 0.520 nan 8.230 nan 0.000 0.492 89 A N 5.648 128.733 122.820 0.442 0.000 2.556 89 A HA 0.726 5.045 4.320 -0.002 0.000 0.294 89 A C -1.383 176.328 177.584 0.212 0.000 1.091 89 A CA -0.776 51.493 52.037 0.386 0.000 0.704 89 A CB 1.100 20.267 19.000 0.279 0.000 1.300 89 A HN 0.670 nan 8.150 nan 0.000 0.406 90 L N 0.853 122.119 121.223 0.072 0.000 2.322 90 L HA 0.783 5.122 4.340 -0.002 0.000 0.279 90 L C 0.517 177.270 176.870 -0.194 0.000 1.036 90 L CA -0.296 54.498 54.840 -0.076 0.000 0.807 90 L CB 1.546 43.551 42.059 -0.090 0.000 1.226 90 L HN 0.990 nan 8.230 nan 0.000 0.433 91 A N 2.678 125.277 122.820 -0.368 0.000 2.583 91 A HA 0.891 5.210 4.320 -0.002 0.000 0.299 91 A C -1.492 175.820 177.584 -0.454 0.000 1.258 91 A CA -0.547 51.172 52.037 -0.530 0.000 0.682 91 A CB 2.069 20.727 19.000 -0.569 0.000 1.332 91 A HN 0.411 nan 8.150 nan 0.000 0.485 92 V N 0.026 119.675 119.914 -0.441 0.000 3.048 92 V HA 0.620 4.739 4.120 -0.002 0.000 0.303 92 V C -0.174 175.798 176.094 -0.204 0.000 1.214 92 V CA 0.192 62.325 62.300 -0.278 0.000 0.984 92 V CB 2.202 33.893 31.823 -0.221 0.000 1.054 92 V HN 1.661 nan 8.190 nan 0.000 0.430 93 T N 3.257 117.735 114.554 -0.126 0.000 2.918 93 T HA 0.245 4.594 4.350 -0.002 0.000 0.302 93 T C 1.026 175.699 174.700 -0.044 0.000 1.045 93 T CA 0.367 62.430 62.100 -0.062 0.000 1.114 93 T CB 1.086 69.937 68.868 -0.028 0.000 0.965 93 T HN 0.865 nan 8.240 nan 0.000 0.540 94 L N 0.589 121.800 121.223 -0.020 0.000 2.046 94 L HA 0.115 4.454 4.340 -0.002 0.000 0.208 94 L C 0.809 177.684 176.870 0.008 0.000 1.077 94 L CA 1.703 56.539 54.840 -0.006 0.000 0.747 94 L CB -0.882 41.183 42.059 0.011 0.000 0.896 94 L HN 0.761 nan 8.230 nan 0.000 0.432 95 E N -0.320 119.893 120.200 0.021 0.000 2.283 95 E HA 0.273 4.622 4.350 -0.002 0.000 0.278 95 E C -0.294 176.339 176.600 0.054 0.000 1.027 95 E CA 0.006 56.429 56.400 0.039 0.000 0.843 95 E CB 1.123 30.855 29.700 0.053 0.000 1.062 95 E HN 0.148 nan 8.360 nan 0.000 0.401 96 S N 1.897 117.629 115.700 0.054 0.000 2.525 96 S HA 0.481 4.950 4.470 -0.002 0.000 0.278 96 S C -0.748 173.910 174.600 0.097 0.000 1.234 96 S CA -0.705 57.536 58.200 0.068 0.000 1.058 96 S CB 0.467 63.681 63.200 0.025 0.000 0.983 96 S HN 0.259 nan 8.310 nan 0.000 0.495 97 V N 4.337 124.348 119.914 0.162 0.000 2.540 97 V HA 0.519 4.638 4.120 -0.002 0.000 0.302 97 V C -0.219 175.983 176.094 0.180 0.000 1.035 97 V CA -0.652 61.768 62.300 0.200 0.000 0.873 97 V CB 2.155 34.145 31.823 0.278 0.000 0.992 97 V HN 0.932 nan 8.190 nan 0.000 0.428 98 T N 6.283 120.910 114.554 0.123 0.000 2.815 98 T HA 0.617 4.966 4.350 -0.002 0.000 0.289 98 T C -0.528 174.248 174.700 0.127 0.000 1.000 98 T CA -0.271 61.877 62.100 0.079 0.000 0.958 98 T CB 0.690 69.567 68.868 0.015 0.000 0.944 98 T HN 0.341 nan 8.240 nan 0.000 0.442 99 L N 6.028 127.351 121.223 0.167 0.000 2.317 99 L HA 0.535 4.874 4.340 -0.002 0.000 0.281 99 L C -1.903 175.054 176.870 0.144 0.000 1.024 99 L CA -2.389 52.556 54.840 0.175 0.000 0.810 99 L CB 1.768 43.941 42.059 0.190 0.000 1.240 99 L HN 0.344 nan 8.230 nan 0.000 0.427 100 P HA 0.088 nan 4.420 nan 0.000 0.277 100 P C 0.001 177.375 177.300 0.124 0.000 1.276 100 P CA -0.433 62.743 63.100 0.127 0.000 0.788 100 P CB 0.925 32.712 31.700 0.145 0.000 1.114 101 A N 0.303 123.180 122.820 0.095 0.000 2.206 101 A HA -0.078 4.241 4.320 -0.002 0.000 0.211 101 A C 0.965 178.605 177.584 0.094 0.000 1.158 101 A CA 1.193 53.282 52.037 0.087 0.000 0.761 101 A CB -1.076 17.962 19.000 0.064 0.000 0.801 101 A HN 0.620 nan 8.150 nan 0.000 0.473 102 D N -1.581 118.893 120.400 0.124 0.000 2.501 102 D HA 0.356 4.995 4.640 -0.002 0.000 0.226 102 D C -0.286 176.124 176.300 0.182 0.000 1.198 102 D CA -0.236 53.848 54.000 0.139 0.000 0.830 102 D CB -0.045 40.838 40.800 0.139 0.000 1.014 102 D HN 0.187 nan 8.370 nan 0.000 0.496 103 L N 0.253 121.571 121.223 0.158 0.000 2.422 103 L HA 0.615 4.954 4.340 -0.002 0.000 0.264 103 L C -1.627 175.260 176.870 0.028 0.000 0.984 103 L CA -1.145 53.767 54.840 0.120 0.000 0.819 103 L CB 2.367 44.535 42.059 0.183 0.000 1.330 103 L HN -0.109 nan 8.230 nan 0.000 0.410 104 V N 3.781 123.664 119.914 -0.051 0.000 2.604 104 V HA 0.936 5.055 4.120 -0.002 0.000 0.305 104 V C -0.004 175.842 176.094 -0.415 0.000 1.043 104 V CA 0.113 62.252 62.300 -0.268 0.000 0.888 104 V CB 1.776 33.396 31.823 -0.338 0.000 0.995 104 V HN 0.902 nan 8.190 nan 0.000 0.429 105 G N 4.549 112.974 108.800 -0.624 0.000 2.417 105 G HA2 0.644 4.603 3.960 -0.002 0.000 0.334 105 G HA3 0.644 4.603 3.960 -0.002 0.000 0.334 105 G C -1.877 172.376 174.900 -1.077 0.000 1.150 105 G CA -0.626 44.040 45.100 -0.725 0.000 0.923 105 G HN 0.731 nan 8.290 nan 0.000 0.485 106 W N 0.992 121.968 121.300 -0.540 0.000 2.781 106 W HA 0.491 5.150 4.660 -0.002 0.000 0.333 106 W C -0.561 175.692 176.519 -0.442 0.000 1.047 106 W CA -0.851 56.166 57.345 -0.547 0.000 1.236 106 W CB 2.144 31.313 29.460 -0.486 0.000 1.394 106 W HN 0.462 nan 8.180 nan 0.000 0.466 107 L N 4.504 125.630 121.223 -0.162 0.000 2.289 107 L HA 0.557 4.896 4.340 -0.002 0.000 0.285 107 L C -0.428 176.526 176.870 0.141 0.000 1.049 107 L CA 0.260 55.061 54.840 -0.066 0.000 0.804 107 L CB 0.440 42.421 42.059 -0.130 0.000 1.195 107 L HN 0.295 nan 8.230 nan 0.000 0.428 108 D N 3.188 123.647 120.400 0.099 0.000 2.299 108 D HA 0.461 5.100 4.640 -0.002 0.000 0.243 108 D C 0.057 176.430 176.300 0.122 0.000 0.982 108 D CA -0.131 53.950 54.000 0.135 0.000 0.924 108 D CB 2.011 42.860 40.800 0.080 0.000 1.238 108 D HN 0.748 nan 8.370 nan 0.000 0.484 109 G N 0.242 109.120 108.800 0.130 0.000 2.928 109 G HA2 0.436 4.395 3.960 -0.002 0.000 0.163 109 G HA3 0.436 4.395 3.960 -0.002 0.000 0.163 109 G C -0.293 174.652 174.900 0.075 0.000 1.573 109 G CA -0.285 44.883 45.100 0.113 0.000 1.084 109 G HN 0.353 nan 8.290 nan 0.000 0.569 110 R N -1.264 119.272 120.500 0.060 0.000 2.651 110 R HA 0.400 4.739 4.340 -0.002 0.000 0.278 110 R C 0.702 177.018 176.300 0.027 0.000 1.010 110 R CA -0.517 55.607 56.100 0.040 0.000 0.896 110 R CB 1.902 32.224 30.300 0.037 0.000 1.211 110 R HN 0.441 nan 8.270 nan 0.000 0.456 111 S N 0.513 116.225 115.700 0.020 0.000 2.402 111 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 111 S C 1.442 176.047 174.600 0.008 0.000 1.030 111 S CA 1.985 60.193 58.200 0.012 0.000 1.003 111 S CB 0.026 63.231 63.200 0.009 0.000 0.813 111 S HN 0.622 nan 8.310 nan 0.000 0.477 112 S N 0.813 116.518 115.700 0.009 0.000 2.402 112 S HA 0.129 4.598 4.470 -0.002 0.000 0.229 112 S C 1.643 176.242 174.600 -0.002 0.000 1.021 112 S CA 0.807 59.009 58.200 0.003 0.000 0.974 112 S CB -0.188 63.014 63.200 0.004 0.000 0.800 112 S HN 0.458 nan 8.310 nan 0.000 0.484 113 L N 0.613 121.837 121.223 0.002 0.000 2.202 113 L HA 0.116 4.455 4.340 -0.002 0.000 0.205 113 L C 2.751 179.618 176.870 -0.004 0.000 1.083 113 L CA 0.845 55.681 54.840 -0.007 0.000 0.790 113 L CB -0.746 41.314 42.059 0.002 0.000 0.942 113 L HN 0.273 nan 8.230 nan 0.000 0.452 114 A N 0.743 123.568 122.820 0.007 0.000 1.940 114 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 114 A C 2.256 179.840 177.584 0.000 0.000 1.176 114 A CA 1.445 53.486 52.037 0.007 0.000 0.631 114 A CB -0.467 18.537 19.000 0.007 0.000 0.814 114 A HN 0.340 nan 8.150 nan 0.000 0.446 115 R N -0.778 119.721 120.500 -0.002 0.000 2.323 115 R HA 0.226 4.565 4.340 -0.002 0.000 0.198 115 R C 0.595 176.890 176.300 -0.008 0.000 0.988 115 R CA 0.332 56.430 56.100 -0.004 0.000 1.041 115 R CB -0.145 30.153 30.300 -0.003 0.000 0.926 115 R HN 0.478 nan 8.270 nan 0.000 0.476 116 L N -1.195 120.020 121.223 -0.013 0.000 2.808 116 L HA 0.321 4.661 4.340 -0.002 0.000 0.246 116 L C 0.876 177.732 176.870 -0.024 0.000 1.153 116 L CA 0.025 54.853 54.840 -0.021 0.000 0.956 116 L CB 0.928 42.969 42.059 -0.030 0.000 1.270 116 L HN 0.342 nan 8.230 nan 0.000 0.528 117 G N 1.307 110.100 108.800 -0.012 0.000 2.141 117 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.242 117 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.242 117 G C -0.217 174.682 174.900 -0.001 0.000 0.982 117 G CA -0.059 45.039 45.100 -0.003 0.000 0.662 117 G HN 0.156 nan 8.290 nan 0.000 0.527 118 L N 1.782 123.000 121.223 -0.008 0.000 2.268 118 L HA 0.754 5.093 4.340 -0.002 0.000 0.289 118 L C 0.715 177.623 176.870 0.063 0.000 1.064 118 L CA -0.633 54.205 54.840 -0.003 0.000 0.824 118 L CB 0.399 42.418 42.059 -0.067 0.000 1.202 118 L HN 0.239 nan 8.230 nan 0.000 0.433 119 M N 4.793 124.465 119.600 0.120 0.000 2.233 119 M HA 0.170 4.649 4.480 -0.002 0.000 0.350 119 M C 1.098 177.545 176.300 0.246 0.000 1.176 119 M CA -0.158 55.215 55.300 0.122 0.000 1.150 119 M CB 1.287 33.953 32.600 0.111 0.000 1.530 119 M HN 0.596 nan 8.290 nan 0.000 0.459 120 V N -0.831 119.202 119.914 0.198 0.000 3.643 120 V HA 0.259 4.378 4.120 -0.002 0.000 0.280 120 V C -0.181 175.989 176.094 0.126 0.000 1.351 120 V CA 0.409 62.873 62.300 0.274 0.000 1.073 120 V CB -0.937 31.049 31.823 0.272 0.000 0.863 120 V HN 1.017 nan 8.190 nan 0.000 0.436 121 H N -2.417 116.666 119.070 0.021 0.000 3.016 121 H HA 0.763 5.319 4.556 -0.001 0.000 0.362 121 H C -1.647 173.665 175.328 -0.026 0.000 1.233 121 H CA -0.966 55.062 56.048 -0.033 0.000 1.124 121 H CB 1.876 31.612 29.762 -0.044 0.000 1.850 121 H HN -0.133 nan 8.280 nan 0.000 0.549 122 V N 3.330 123.237 119.914 -0.010 0.000 2.239 122 V HA 0.174 4.293 4.120 -0.002 0.000 0.267 122 V C 0.279 176.399 176.094 0.044 0.000 1.056 122 V CA 0.079 62.336 62.300 -0.072 0.000 0.830 122 V CB -0.050 31.745 31.823 -0.047 0.000 1.090 122 V HN 1.239 nan 8.190 nan 0.000 0.459 123 T N 1.145 115.719 114.554 0.032 0.000 3.479 123 T HA -0.203 4.146 4.350 -0.002 0.000 0.396 123 T C 0.100 174.927 174.700 0.213 0.000 0.768 123 T CA 0.859 63.055 62.100 0.160 0.000 1.954 123 T CB -1.304 67.587 68.868 0.039 0.000 1.731 123 T HN 1.862 nan 8.240 nan 0.000 0.661 124 A N 1.636 124.643 122.820 0.311 0.000 2.839 124 A HA 0.647 4.966 4.320 -0.002 0.000 0.303 124 A C 0.144 177.677 177.584 -0.086 0.000 1.181 124 A CA -0.227 51.868 52.037 0.096 0.000 0.808 124 A CB 0.177 19.200 19.000 0.037 0.000 1.391 124 A HN 1.185 nan 8.150 nan 0.000 0.433 125 H N -0.638 118.188 119.070 -0.408 0.000 2.767 125 H HA 0.449 5.004 4.556 -0.001 0.000 0.260 125 H C 0.432 175.567 175.328 -0.323 0.000 1.172 125 H CA -0.469 55.252 56.048 -0.546 0.000 1.048 125 H CB 0.312 29.506 29.762 -0.948 0.000 1.697 125 H HN 0.442 nan 8.280 nan 0.000 0.606 126 R N 1.895 122.173 120.500 -0.370 0.000 2.340 126 R HA 0.206 4.545 4.340 -0.002 0.000 0.300 126 R C -0.780 175.085 176.300 -0.726 0.000 1.069 126 R CA -0.597 55.063 56.100 -0.734 0.000 0.984 126 R CB 0.558 30.506 30.300 -0.588 0.000 1.003 126 R HN 0.273 nan 8.270 nan 0.000 0.459 127 I N 4.506 124.573 120.570 -0.839 0.000 2.354 127 I HA 0.213 4.382 4.170 -0.002 0.000 0.286 127 I C -0.080 175.692 176.117 -0.575 0.000 1.007 127 I CA -0.645 60.196 61.300 -0.766 0.000 1.167 127 I CB 1.065 38.667 38.000 -0.664 0.000 1.320 127 I HN 0.525 nan 8.210 nan 0.000 0.458 128 D N 8.184 128.311 120.400 -0.455 0.000 2.344 128 D HA 0.243 4.882 4.640 -0.002 0.000 0.244 128 D C -2.195 174.089 176.300 -0.027 0.000 1.134 128 D CA -0.988 52.875 54.000 -0.228 0.000 0.930 128 D CB 1.045 41.765 40.800 -0.133 0.000 1.175 128 D HN 0.262 nan 8.370 nan 0.000 0.437 129 P HA 0.032 nan 4.420 nan 0.000 0.264 129 P C 0.755 178.150 177.300 0.159 0.000 1.193 129 P CA 0.382 63.533 63.100 0.085 0.000 0.763 129 P CB 0.734 32.476 31.700 0.069 0.000 0.810 130 G N 2.384 111.285 108.800 0.168 0.000 2.232 130 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.226 130 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.226 130 G C -0.034 175.001 174.900 0.225 0.000 0.996 130 G CA -0.339 44.872 45.100 0.184 0.000 0.626 130 G HN 0.606 nan 8.290 nan 0.000 0.509 131 W N 1.894 123.225 121.300 0.053 0.000 2.193 131 W HA 0.546 5.205 4.660 -0.002 0.000 0.338 131 W C -0.170 176.365 176.519 0.027 0.000 1.310 131 W CA 1.034 58.377 57.345 -0.004 0.000 1.243 131 W CB 1.048 30.408 29.460 -0.167 0.000 1.165 131 W HN 0.460 nan 8.180 nan 0.000 0.566 132 S N 3.963 119.017 115.700 -1.077 0.000 2.706 132 S HA 0.632 5.101 4.470 -0.002 0.000 0.270 132 S C -0.473 173.561 174.600 -0.944 0.000 1.163 132 S CA 0.324 58.083 58.200 -0.734 0.000 1.042 132 S CB 0.324 63.324 63.200 -0.333 0.000 1.079 132 S HN 1.147 nan 8.310 nan 0.000 0.474 133 G N 2.196 110.673 108.800 -0.540 0.000 2.368 133 G HA2 0.231 4.190 3.960 -0.002 0.000 0.302 133 G HA3 0.231 4.190 3.960 -0.002 0.000 0.302 133 G C -0.700 174.295 174.900 0.159 0.000 1.329 133 G CA -0.323 44.644 45.100 -0.221 0.000 0.935 133 G HN 0.911 nan 8.290 nan 0.000 0.590 134 C N -0.204 119.181 119.300 0.142 0.000 2.656 134 C HA 0.570 5.029 4.460 -0.002 0.000 0.391 134 C C 1.060 176.195 174.990 0.241 0.000 1.300 134 C CA -0.112 58.998 59.018 0.153 0.000 2.302 134 C CB -0.401 27.369 27.740 0.050 0.000 2.655 134 C HN 0.503 nan 8.230 nan 0.000 0.656 135 I N 2.142 122.768 120.570 0.094 0.000 2.331 135 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 135 I C -0.007 176.038 176.117 -0.121 0.000 0.998 135 I CA -0.137 61.134 61.300 -0.048 0.000 1.267 135 I CB 0.808 38.718 38.000 -0.149 0.000 1.386 135 I HN 0.332 nan 8.210 nan 0.000 0.476 136 V N 7.693 127.507 119.914 -0.166 0.000 2.614 136 V HA 0.221 4.340 4.120 -0.002 0.000 0.291 136 V C 0.253 176.194 176.094 -0.254 0.000 1.049 136 V CA -0.137 62.035 62.300 -0.213 0.000 1.038 136 V CB 1.185 32.875 31.823 -0.221 0.000 0.980 136 V HN 0.454 nan 8.190 nan 0.000 0.481 137 L N 4.467 125.500 121.223 -0.317 0.000 2.346 137 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 137 L C -0.578 176.048 176.870 -0.407 0.000 1.007 137 L CA -0.670 53.932 54.840 -0.396 0.000 0.818 137 L CB 1.951 43.627 42.059 -0.639 0.000 1.284 137 L HN 0.562 nan 8.230 nan 0.000 0.424 138 E N 2.567 122.605 120.200 -0.270 0.000 2.149 138 E HA 0.381 4.730 4.350 -0.002 0.000 0.255 138 E C -1.244 175.341 176.600 -0.026 0.000 0.888 138 E CA -0.068 56.263 56.400 -0.116 0.000 0.742 138 E CB 0.881 30.577 29.700 -0.008 0.000 1.164 138 E HN 0.216 nan 8.360 nan 0.000 0.422 139 F N 2.276 122.284 119.950 0.096 0.000 2.427 139 F HA 0.321 4.847 4.527 -0.002 0.000 0.352 139 F C -0.145 175.768 175.800 0.189 0.000 1.100 139 F CA -0.768 57.298 58.000 0.111 0.000 1.191 139 F CB 0.718 39.772 39.000 0.090 0.000 1.128 139 F HN 0.389 nan 8.300 nan 0.000 0.533 140 Y N 3.921 124.363 120.300 0.236 0.000 2.346 140 Y HA 0.283 4.832 4.550 -0.002 0.000 0.332 140 Y C -0.785 175.171 175.900 0.093 0.000 0.985 140 Y CA -1.287 56.894 58.100 0.134 0.000 1.112 140 Y CB 0.949 39.446 38.460 0.062 0.000 1.170 140 Y HN 0.488 nan 8.280 nan 0.000 0.447 141 N N 3.042 121.479 118.700 -0.437 0.000 2.437 141 N HA 0.071 4.810 4.740 -0.002 0.000 0.243 141 N C 0.107 175.314 175.510 -0.506 0.000 1.041 141 N CA 0.353 53.197 53.050 -0.343 0.000 0.940 141 N CB 1.006 39.364 38.487 -0.215 0.000 1.133 141 N HN 0.666 nan 8.380 nan 0.000 0.506 142 S N 0.991 116.571 115.700 -0.199 0.000 2.577 142 S HA 0.268 4.737 4.470 -0.002 0.000 0.219 142 S C 0.950 175.541 174.600 -0.014 0.000 0.962 142 S CA -0.363 57.828 58.200 -0.015 0.000 0.921 142 S CB 0.083 63.386 63.200 0.172 0.000 0.789 142 S HN 0.430 nan 8.310 nan 0.000 0.497 143 G N 1.254 110.024 108.800 -0.051 0.000 2.671 143 G HA2 0.465 4.424 3.960 -0.002 0.000 0.275 143 G HA3 0.465 4.424 3.960 -0.002 0.000 0.275 143 G C 0.265 175.148 174.900 -0.028 0.000 1.368 143 G CA -0.868 44.215 45.100 -0.029 0.000 1.044 143 G HN 0.277 nan 8.290 nan 0.000 0.543 144 K N -1.295 119.094 120.400 -0.019 0.000 2.354 144 K HA 0.285 4.604 4.320 -0.002 0.000 0.194 144 K C -0.209 176.385 176.600 -0.009 0.000 1.038 144 K CA 0.085 56.365 56.287 -0.011 0.000 1.052 144 K CB 0.372 32.869 32.500 -0.006 0.000 0.861 144 K HN 0.071 nan 8.250 nan 0.000 0.535 145 L N 1.489 122.702 121.223 -0.017 0.000 2.354 145 L HA 0.374 4.713 4.340 -0.002 0.000 0.269 145 L C -2.635 174.216 176.870 -0.033 0.000 1.005 145 L CA -2.407 52.424 54.840 -0.015 0.000 0.819 145 L CB 1.823 43.871 42.059 -0.018 0.000 1.311 145 L HN -0.205 nan 8.230 nan 0.000 0.423 146 P HA 0.188 nan 4.420 nan 0.000 0.268 146 P C -1.261 175.978 177.300 -0.102 0.000 1.205 146 P CA 0.041 63.062 63.100 -0.132 0.000 0.771 146 P CB 0.375 31.916 31.700 -0.265 0.000 0.858 147 L N 1.906 123.057 121.223 -0.120 0.000 2.313 147 L HA 0.638 4.977 4.340 -0.002 0.000 0.283 147 L C 0.364 177.164 176.870 -0.117 0.000 1.013 147 L CA -1.078 53.702 54.840 -0.100 0.000 0.816 147 L CB 1.726 43.712 42.059 -0.121 0.000 1.236 147 L HN 0.310 nan 8.230 nan 0.000 0.419 148 A N 5.303 128.053 122.820 -0.116 0.000 2.320 148 A HA 0.691 5.010 4.320 -0.002 0.000 0.287 148 A C -0.402 177.038 177.584 -0.239 0.000 1.181 148 A CA -0.358 51.499 52.037 -0.301 0.000 0.831 148 A CB 0.223 19.001 19.000 -0.370 0.000 1.102 148 A HN 0.677 nan 8.150 nan 0.000 0.513 149 L N 3.137 124.219 121.223 -0.234 0.000 2.309 149 L HA 0.590 4.929 4.340 -0.002 0.000 0.282 149 L C 0.323 177.146 176.870 -0.078 0.000 1.036 149 L CA -0.375 54.392 54.840 -0.122 0.000 0.806 149 L CB 1.330 43.349 42.059 -0.068 0.000 1.220 149 L HN 0.733 nan 8.230 nan 0.000 0.429 150 R N 2.781 123.278 120.500 -0.005 0.000 2.561 150 R HA 0.437 4.776 4.340 -0.002 0.000 0.297 150 R C -2.619 173.747 176.300 0.111 0.000 0.969 150 R CA -2.068 54.051 56.100 0.031 0.000 0.879 150 R CB 1.862 32.153 30.300 -0.016 0.000 1.178 150 R HN 0.278 nan 8.270 nan 0.000 0.445 151 P HA -0.088 nan 4.420 nan 0.000 0.261 151 P C 0.682 178.034 177.300 0.086 0.000 1.173 151 P CA 1.352 64.541 63.100 0.148 0.000 0.760 151 P CB 0.558 32.344 31.700 0.142 0.000 0.783 152 G N 2.142 110.986 108.800 0.072 0.000 2.254 152 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.225 152 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.225 152 G C 0.231 175.160 174.900 0.049 0.000 1.003 152 G CA 0.183 45.314 45.100 0.051 0.000 0.622 152 G HN 0.646 nan 8.290 nan 0.000 0.507 153 M N 1.064 120.698 119.600 0.056 0.000 2.248 153 M HA 0.620 5.099 4.480 -0.002 0.000 0.337 153 M C 0.589 176.920 176.300 0.052 0.000 1.121 153 M CA -0.214 55.113 55.300 0.045 0.000 1.155 153 M CB 0.455 33.077 32.600 0.035 0.000 1.514 153 M HN 0.018 nan 8.290 nan 0.000 0.452 154 L N 3.056 124.303 121.223 0.041 0.000 2.597 154 L HA -0.017 4.322 4.340 -0.002 0.000 0.271 154 L C 0.695 177.598 176.870 0.056 0.000 1.157 154 L CA -0.015 54.852 54.840 0.045 0.000 0.928 154 L CB 0.133 42.213 42.059 0.035 0.000 1.216 154 L HN 0.829 nan 8.230 nan 0.000 0.481 155 I N 1.591 122.207 120.570 0.077 0.000 4.323 155 I HA 0.390 4.559 4.170 -0.002 0.000 0.328 155 I C 0.795 176.981 176.117 0.116 0.000 1.310 155 I CA 0.361 61.732 61.300 0.118 0.000 1.186 155 I CB 0.724 38.834 38.000 0.183 0.000 1.130 155 I HN 0.582 nan 8.210 nan 0.000 0.411 156 G N -0.094 108.754 108.800 0.080 0.000 2.494 156 G HA2 0.718 4.677 3.960 -0.002 0.000 0.308 156 G HA3 0.718 4.677 3.960 -0.002 0.000 0.308 156 G C -1.899 173.028 174.900 0.045 0.000 1.263 156 G CA -0.034 45.108 45.100 0.071 0.000 0.840 156 G HN 0.349 nan 8.290 nan 0.000 0.479 157 A N -1.015 121.823 122.820 0.031 0.000 2.587 157 A HA 0.848 5.167 4.320 -0.002 0.000 0.293 157 A C -1.410 176.149 177.584 -0.041 0.000 1.087 157 A CA -0.542 51.501 52.037 0.011 0.000 0.692 157 A CB 1.425 20.437 19.000 0.020 0.000 1.291 157 A HN 0.947 nan 8.150 nan 0.000 0.407 158 L N 1.596 122.768 121.223 -0.085 0.000 2.346 158 L HA 0.680 5.020 4.340 -0.002 0.000 0.276 158 L C 0.418 177.064 176.870 -0.372 0.000 1.006 158 L CA -0.549 54.111 54.840 -0.300 0.000 0.817 158 L CB 2.193 44.010 42.059 -0.404 0.000 1.272 158 L HN 0.864 nan 8.230 nan 0.000 0.421 159 S N 1.069 116.489 115.700 -0.467 0.000 2.648 159 S HA 0.822 5.291 4.470 -0.002 0.000 0.305 159 S C -0.961 173.278 174.600 -0.603 0.000 1.094 159 S CA -0.673 57.340 58.200 -0.312 0.000 0.983 159 S CB 1.708 64.868 63.200 -0.067 0.000 1.101 159 S HN 0.285 nan 8.310 nan 0.000 0.514 160 F N 0.107 120.032 119.950 -0.043 0.000 2.547 160 F HA 0.545 5.071 4.527 -0.001 0.000 0.316 160 F C 0.078 175.813 175.800 -0.108 0.000 1.121 160 F CA -0.525 57.399 58.000 -0.127 0.000 0.911 160 F CB 2.137 40.978 39.000 -0.265 0.000 1.179 160 F HN 0.753 nan 8.300 nan 0.000 0.443 161 E N 4.889 125.149 120.200 0.100 0.000 2.220 161 E HA 0.427 4.776 4.350 -0.002 0.000 0.256 161 E C -2.782 173.854 176.600 0.059 0.000 0.881 161 E CA -2.474 53.991 56.400 0.108 0.000 0.766 161 E CB 1.967 31.833 29.700 0.277 0.000 1.187 161 E HN 0.188 nan 8.360 nan 0.000 0.419 162 P HA 0.043 nan 4.420 nan 0.000 0.269 162 P C -0.564 176.799 177.300 0.104 0.000 1.215 162 P CA 0.140 63.290 63.100 0.084 0.000 0.780 162 P CB 0.673 32.446 31.700 0.122 0.000 0.898 163 L N 0.918 122.212 121.223 0.118 0.000 2.416 163 L HA 0.277 4.616 4.340 -0.002 0.000 0.263 163 L C 1.735 178.658 176.870 0.090 0.000 1.065 163 L CA -0.338 54.560 54.840 0.097 0.000 0.798 163 L CB 0.703 42.815 42.059 0.088 0.000 1.267 163 L HN 0.371 nan 8.230 nan 0.000 0.467 164 S N -1.221 114.523 115.700 0.073 0.000 2.515 164 S HA 0.203 4.672 4.470 -0.002 0.000 0.231 164 S C 0.559 175.195 174.600 0.059 0.000 0.987 164 S CA 0.304 58.541 58.200 0.062 0.000 0.936 164 S CB -0.230 63.001 63.200 0.052 0.000 0.766 164 S HN 0.929 nan 8.310 nan 0.000 0.528 165 G N 0.441 109.279 108.800 0.064 0.000 2.322 165 G HA2 0.454 4.413 3.960 -0.002 0.000 0.295 165 G HA3 0.454 4.413 3.960 -0.002 0.000 0.295 165 G C -3.609 171.327 174.900 0.059 0.000 1.369 165 G CA -1.066 44.068 45.100 0.056 0.000 0.821 165 G HN 0.065 nan 8.290 nan 0.000 0.536 166 P HA 0.474 nan 4.420 nan 0.000 0.271 166 P C 0.231 177.560 177.300 0.047 0.000 1.220 166 P CA 0.173 63.303 63.100 0.050 0.000 0.768 166 P CB 1.058 32.780 31.700 0.036 0.000 0.848 167 A N 3.408 126.260 122.820 0.054 0.000 2.511 167 A HA 0.086 4.406 4.320 -0.002 0.000 0.242 167 A C 1.497 179.105 177.584 0.041 0.000 1.069 167 A CA -0.131 51.936 52.037 0.050 0.000 0.763 167 A CB -0.261 18.774 19.000 0.059 0.000 1.001 167 A HN 0.425 nan 8.150 nan 0.000 0.498 168 V N 3.244 123.178 119.914 0.034 0.000 2.379 168 V HA -0.088 4.032 4.120 -0.002 0.000 0.245 168 V C 1.412 177.521 176.094 0.024 0.000 1.044 168 V CA 1.688 64.003 62.300 0.025 0.000 1.036 168 V CB -0.627 31.208 31.823 0.020 0.000 0.664 168 V HN 0.789 nan 8.190 nan 0.000 0.453 169 R N 1.326 121.843 120.500 0.029 0.000 2.937 169 R HA 0.295 4.634 4.340 -0.002 0.000 0.264 169 R C -2.405 173.924 176.300 0.047 0.000 1.334 169 R CA -1.384 54.731 56.100 0.026 0.000 1.516 169 R CB 0.486 30.797 30.300 0.018 0.000 1.187 169 R HN 0.430 nan 8.270 nan 0.000 0.609 170 P HA -0.061 nan 4.420 nan 0.000 0.275 170 P C 0.151 177.529 177.300 0.130 0.000 1.266 170 P CA -0.367 62.794 63.100 0.101 0.000 0.793 170 P CB 0.803 32.557 31.700 0.089 0.000 1.074 171 Y N 1.577 121.915 120.300 0.064 0.000 2.181 171 Y HA -0.242 4.307 4.550 -0.002 0.000 0.288 171 Y C 2.300 178.229 175.900 0.049 0.000 1.146 171 Y CA 2.539 60.691 58.100 0.087 0.000 1.164 171 Y CB -0.660 37.911 38.460 0.184 0.000 0.982 171 Y HN 0.372 nan 8.280 nan 0.000 0.515 172 N N -0.120 118.644 118.700 0.107 0.000 2.381 172 N HA -0.149 4.590 4.740 -0.002 0.000 0.182 172 N C 1.326 176.800 175.510 -0.060 0.000 1.025 172 N CA 1.106 54.151 53.050 -0.009 0.000 0.888 172 N CB -0.393 38.102 38.487 0.013 0.000 0.965 172 N HN 0.310 nan 8.380 nan 0.000 0.438 173 R N 0.376 120.851 120.500 -0.042 0.000 2.189 173 R HA 0.148 4.487 4.340 -0.002 0.000 0.203 173 R C 0.628 176.884 176.300 -0.074 0.000 1.012 173 R CA -0.133 55.938 56.100 -0.047 0.000 1.015 173 R CB -0.259 30.029 30.300 -0.020 0.000 0.938 173 R HN 0.236 nan 8.270 nan 0.000 0.472 174 R N 2.730 123.168 120.500 -0.104 0.000 2.399 174 R HA -0.053 4.286 4.340 -0.002 0.000 0.324 174 R C 1.161 177.365 176.300 -0.160 0.000 1.030 174 R CA 0.172 56.197 56.100 -0.124 0.000 0.984 174 R CB 0.450 30.662 30.300 -0.148 0.000 0.961 174 R HN 0.357 nan 8.270 nan 0.000 0.433 175 E N 2.384 122.517 120.200 -0.112 0.000 2.216 175 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 175 E C 0.253 176.781 176.600 -0.119 0.000 0.988 175 E CA 1.198 57.533 56.400 -0.109 0.000 0.834 175 E CB 0.158 29.814 29.700 -0.074 0.000 0.772 175 E HN 0.618 nan 8.360 nan 0.000 0.479 176 D N 1.242 121.575 120.400 -0.112 0.000 2.325 176 D HA 0.136 4.775 4.640 -0.002 0.000 0.225 176 D C 0.214 176.429 176.300 -0.142 0.000 1.096 176 D CA -0.013 53.924 54.000 -0.105 0.000 0.844 176 D CB 0.074 40.834 40.800 -0.067 0.000 0.925 176 D HN 0.292 nan 8.370 nan 0.000 0.513 177 A N 0.618 123.304 122.820 -0.224 0.000 2.425 177 A HA 0.236 4.555 4.320 -0.002 0.000 0.249 177 A C 1.103 178.515 177.584 -0.286 0.000 1.084 177 A CA -0.378 51.463 52.037 -0.327 0.000 0.781 177 A CB 0.643 19.142 19.000 -0.835 0.000 1.019 177 A HN 0.089 nan 8.150 nan 0.000 0.490 178 K N 0.693 120.927 120.400 -0.276 0.000 2.202 178 K HA 0.049 4.368 4.320 -0.002 0.000 0.201 178 K C -0.173 176.163 176.600 -0.441 0.000 1.051 178 K CA 1.246 57.222 56.287 -0.518 0.000 0.977 178 K CB 0.104 31.955 32.500 -1.081 0.000 0.792 178 K HN 0.806 nan 8.250 nan 0.000 0.469 179 Y N 1.420 121.940 120.300 0.366 0.000 2.720 179 Y HA 0.239 4.788 4.550 -0.002 0.000 0.277 179 Y C -0.327 175.783 175.900 0.349 0.000 1.144 179 Y CA -0.883 57.449 58.100 0.387 0.000 1.221 179 Y CB 0.221 38.980 38.460 0.498 0.000 1.163 179 Y HN -0.226 nan 8.280 nan 0.000 0.537 180 R N 1.364 122.024 120.500 0.267 0.000 2.590 180 R HA 0.034 4.373 4.340 -0.002 0.000 0.274 180 R C 0.224 176.515 176.300 -0.015 0.000 1.061 180 R CA -0.051 56.069 56.100 0.034 0.000 1.081 180 R CB 0.078 30.344 30.300 -0.056 0.000 0.984 180 R HN 0.298 nan 8.270 nan 0.000 0.448 181 N N 1.588 120.226 118.700 -0.103 0.000 2.791 181 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 181 N C -1.274 174.230 175.510 -0.009 0.000 1.082 181 N CA 0.589 53.600 53.050 -0.065 0.000 0.680 181 N CB -0.331 38.134 38.487 -0.035 0.000 0.918 181 N HN 0.662 nan 8.380 nan 0.000 0.555 182 Q N 0.868 120.654 119.800 -0.023 0.000 2.368 182 Q HA 0.275 4.614 4.340 -0.002 0.000 0.256 182 Q C -0.391 175.626 176.000 0.029 0.000 0.980 182 Q CA -0.135 55.711 55.803 0.071 0.000 0.887 182 Q CB 0.950 29.821 28.738 0.222 0.000 1.221 182 Q HN 0.232 nan 8.270 nan 0.000 0.458 183 Q N 2.994 122.805 119.800 0.018 0.000 3.484 183 Q HA 0.434 4.773 4.340 -0.002 0.000 0.255 183 Q C -1.022 174.970 176.000 -0.012 0.000 0.909 183 Q CA -0.152 55.649 55.803 -0.002 0.000 0.774 183 Q CB 0.862 29.594 28.738 -0.011 0.000 1.431 183 Q HN 0.955 nan 8.270 nan 0.000 0.423 184 G N 0.335 109.119 108.800 -0.027 0.000 2.362 184 G HA2 0.176 4.135 3.960 -0.002 0.000 0.288 184 G HA3 0.176 4.135 3.960 -0.002 0.000 0.288 184 G C -1.356 173.493 174.900 -0.086 0.000 1.305 184 G CA -0.333 44.731 45.100 -0.060 0.000 0.910 184 G HN 0.308 nan 8.290 nan 0.000 0.518 185 A N 0.253 123.001 122.820 -0.119 0.000 3.026 185 A HA 0.546 4.865 4.320 -0.002 0.000 0.272 185 A C 0.759 178.290 177.584 -0.087 0.000 1.782 185 A CA 0.066 52.019 52.037 -0.140 0.000 1.451 185 A CB -0.831 18.066 19.000 -0.171 0.000 1.081 185 A HN 1.573 nan 8.150 nan 0.000 0.611 186 V N 1.778 121.658 119.914 -0.057 0.000 2.529 186 V HA 0.263 4.382 4.120 -0.002 0.000 0.292 186 V C 1.119 177.200 176.094 -0.021 0.000 1.028 186 V CA 0.326 62.621 62.300 -0.007 0.000 1.074 186 V CB 0.224 32.087 31.823 0.068 0.000 0.958 186 V HN 0.838 nan 8.190 nan 0.000 0.481 187 A N 4.407 127.231 122.820 0.007 0.000 2.304 187 A HA 0.504 4.824 4.320 -0.002 0.000 0.271 187 A C 0.741 178.386 177.584 0.101 0.000 1.091 187 A CA -0.068 51.977 52.037 0.013 0.000 0.812 187 A CB 0.467 19.454 19.000 -0.022 0.000 1.056 187 A HN 0.974 nan 8.150 nan 0.000 0.489 188 S N -0.213 115.557 115.700 0.116 0.000 2.643 188 S HA -0.039 4.430 4.470 -0.002 0.000 0.310 188 S C 0.732 175.460 174.600 0.214 0.000 1.253 188 S CA 0.474 58.784 58.200 0.184 0.000 1.047 188 S CB -0.120 63.174 63.200 0.155 0.000 0.767 188 S HN 0.581 nan 8.310 nan 0.000 0.498 189 R N 3.610 124.290 120.500 0.299 0.000 2.767 189 R HA 0.248 4.588 4.340 -0.002 0.000 0.377 189 R C 1.055 177.397 176.300 0.071 0.000 1.151 189 R CA -0.353 55.828 56.100 0.135 0.000 1.046 189 R CB -0.056 30.261 30.300 0.028 0.000 1.404 189 R HN 0.647 nan 8.270 nan 0.000 0.580 190 I N 2.361 122.991 120.570 0.100 0.000 2.530 190 I HA -0.259 3.910 4.170 -0.002 0.000 0.257 190 I C 1.579 177.715 176.117 0.032 0.000 1.179 190 I CA 1.594 62.936 61.300 0.069 0.000 1.440 190 I CB -0.021 38.022 38.000 0.073 0.000 1.087 190 I HN 0.262 nan 8.210 nan 0.000 0.440 191 D N 0.018 120.432 120.400 0.022 0.000 2.338 191 D HA -0.130 4.509 4.640 -0.002 0.000 0.239 191 D C 0.869 177.164 176.300 -0.007 0.000 1.095 191 D CA 0.378 54.380 54.000 0.005 0.000 0.888 191 D CB -0.258 40.543 40.800 0.001 0.000 0.899 191 D HN 0.356 nan 8.370 nan 0.000 0.525 192 K N 0.475 120.865 120.400 -0.015 0.000 2.676 192 K HA 0.133 4.452 4.320 -0.002 0.000 0.205 192 K C -0.442 176.139 176.600 -0.032 0.000 1.084 192 K CA -0.551 55.716 56.287 -0.033 0.000 1.057 192 K CB 0.817 33.280 32.500 -0.061 0.000 0.791 192 K HN -0.005 nan 8.250 nan 0.000 0.484 193 D N 0.000 120.392 120.400 -0.013 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 193 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 193 D CB 0.000 40.807 40.800 0.011 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683