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 1lul_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FXXSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NXXFLGVFDS DVYDNSAQTV AVEFDTFSNT XWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSXXYTE THDVLSWSFA SKLPD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.604 122.027 120.400 0.038 0.000 2.232 2 D HA 0.652 5.292 4.640 0.001 0.000 0.242 2 D C -0.462 175.869 176.300 0.051 0.000 1.093 2 D CA 0.316 54.343 54.000 0.044 0.000 0.845 2 D CB 1.555 42.383 40.800 0.047 0.000 1.124 2 D HN 0.349 nan 8.370 nan 0.000 0.467 3 I N 1.549 122.149 120.570 0.050 0.000 2.569 3 I HA 0.253 4.423 4.170 0.001 0.000 0.296 3 I C -0.287 175.873 176.117 0.071 0.000 1.028 3 I CA -0.482 60.849 61.300 0.051 0.000 1.082 3 I CB 1.827 39.843 38.000 0.027 0.000 1.264 3 I HN 0.073 nan 8.210 nan 0.000 0.429 4 Q N 3.807 123.663 119.800 0.093 0.000 2.271 4 Q HA 0.728 5.069 4.340 0.001 0.000 0.268 4 Q C -1.316 174.753 176.000 0.115 0.000 1.021 4 Q CA -0.710 55.176 55.803 0.138 0.000 0.802 4 Q CB 2.547 31.410 28.738 0.208 0.000 1.282 4 Q HN 0.762 nan 8.270 nan 0.000 0.431 5 S N 1.468 117.211 115.700 0.071 0.000 2.596 5 S HA 0.903 5.374 4.470 0.001 0.000 0.270 5 S C -1.282 173.303 174.600 -0.026 0.000 1.155 5 S CA -0.649 57.514 58.200 -0.062 0.000 0.827 5 S CB 1.688 64.825 63.200 -0.105 0.000 1.130 5 S HN 0.572 nan 8.310 nan 0.000 0.467 6 F N -1.647 118.200 119.950 -0.171 0.000 2.741 6 F HA 0.875 5.403 4.527 0.001 0.000 0.311 6 F C -1.044 174.487 175.800 -0.448 0.000 1.149 6 F CA -0.669 57.098 58.000 -0.388 0.000 0.930 6 F CB 1.181 39.833 39.000 -0.581 0.000 1.312 6 F HN 0.888 nan 8.300 nan 0.000 0.450 7 S N 1.307 116.861 115.700 -0.243 0.000 2.603 7 S HA 0.789 5.260 4.470 0.001 0.000 0.274 7 S C -2.199 172.112 174.600 -0.481 0.000 1.168 7 S CA -0.369 57.709 58.200 -0.203 0.000 0.963 7 S CB 0.456 63.588 63.200 -0.113 0.000 1.078 7 S HN 0.591 nan 8.310 nan 0.000 0.477 8 F N 2.903 122.889 119.950 0.060 0.000 2.507 8 F HA 0.690 5.219 4.527 0.002 0.000 0.325 8 F C 1.021 176.735 175.800 -0.142 0.000 1.116 8 F CA -0.532 57.400 58.000 -0.113 0.000 0.930 8 F CB 2.025 40.848 39.000 -0.295 0.000 1.146 8 F HN 0.702 nan 8.300 nan 0.000 0.447 9 K N 0.563 120.999 120.400 0.059 0.000 2.399 9 K HA 0.398 4.719 4.320 0.001 0.000 0.196 9 K C 0.268 176.890 176.600 0.036 0.000 1.117 9 K CA 0.852 57.174 56.287 0.059 0.000 0.965 9 K CB -0.679 31.862 32.500 0.068 0.000 0.983 9 K HN 0.756 nan 8.250 nan 0.000 0.531 10 N N 0.914 119.615 118.700 0.002 0.000 2.576 10 N HA 0.620 5.360 4.740 0.001 0.000 0.269 10 N C -0.420 175.083 175.510 -0.010 0.000 1.058 10 N CA -0.774 52.306 53.050 0.050 0.000 0.860 10 N CB 0.153 38.690 38.487 0.084 0.000 1.249 10 N HN 0.168 nan 8.380 nan 0.000 0.525 15 S N 1.294 116.905 115.700 -0.147 0.000 2.631 15 S HA 0.501 4.971 4.470 0.001 0.000 0.217 15 S C -0.358 173.774 174.600 -0.779 0.000 0.958 15 S CA 0.070 57.974 58.200 -0.495 0.000 0.920 15 S CB -0.339 62.499 63.200 -0.603 0.000 0.776 15 S HN 0.516 nan 8.310 nan 0.000 0.517 16 F N 0.365 120.335 119.950 0.034 0.000 2.563 16 F HA 0.573 5.101 4.527 0.001 0.000 0.316 16 F C -0.140 175.704 175.800 0.074 0.000 1.076 16 F CA -1.335 56.725 58.000 0.099 0.000 0.921 16 F CB 0.960 40.022 39.000 0.103 0.000 1.209 16 F HN -0.188 nan 8.300 nan 0.000 0.462 17 I N 3.864 124.607 120.570 0.288 0.000 2.339 17 I HA 0.357 4.527 4.170 0.001 0.000 0.290 17 I C -0.828 175.422 176.117 0.222 0.000 0.994 17 I CA -0.443 60.978 61.300 0.201 0.000 1.191 17 I CB 1.117 39.218 38.000 0.169 0.000 1.343 17 I HN 0.342 nan 8.210 nan 0.000 0.458 18 L N 6.756 128.062 121.223 0.138 0.000 2.325 18 L HA 0.549 4.889 4.340 0.001 0.000 0.278 18 L C -0.439 176.473 176.870 0.071 0.000 1.023 18 L CA -0.675 54.215 54.840 0.083 0.000 0.811 18 L CB 1.446 43.526 42.059 0.035 0.000 1.249 18 L HN 0.564 nan 8.230 nan 0.000 0.431 19 Q N 1.226 121.059 119.800 0.054 0.000 2.372 19 Q HA 0.593 4.933 4.340 0.001 0.000 0.273 19 Q C 0.220 176.227 176.000 0.011 0.000 1.078 19 Q CA -0.329 55.503 55.803 0.048 0.000 0.806 19 Q CB 2.767 31.562 28.738 0.095 0.000 1.332 19 Q HN 0.853 nan 8.270 nan 0.000 0.435 20 G N 2.352 111.156 108.800 0.006 0.000 2.547 20 G HA2 -0.313 3.648 3.960 0.001 0.000 0.271 20 G HA3 -0.313 3.648 3.960 0.001 0.000 0.271 20 G C -0.029 174.862 174.900 -0.014 0.000 1.209 20 G CA 0.279 45.376 45.100 -0.005 0.000 0.959 20 G HN 0.747 nan 8.290 nan 0.000 0.563 21 D N 1.761 122.148 120.400 -0.022 0.000 2.378 21 D HA 0.344 4.984 4.640 0.001 0.000 0.227 21 D C 1.624 177.896 176.300 -0.046 0.000 1.012 21 D CA 1.093 55.077 54.000 -0.027 0.000 0.905 21 D CB -0.599 40.189 40.800 -0.021 0.000 0.895 21 D HN 0.997 nan 8.370 nan 0.000 0.532 22 A N 0.608 123.393 122.820 -0.058 0.000 2.567 22 A HA 0.292 4.613 4.320 0.001 0.000 0.240 22 A C 0.686 178.220 177.584 -0.083 0.000 1.053 22 A CA 0.587 52.570 52.037 -0.090 0.000 0.755 22 A CB 0.116 19.061 19.000 -0.092 0.000 0.978 22 A HN 0.106 nan 8.150 nan 0.000 0.507 23 T N 0.871 115.355 114.554 -0.116 0.000 2.885 23 T HA 0.466 4.816 4.350 0.001 0.000 0.322 23 T C -1.392 173.217 174.700 -0.152 0.000 1.387 23 T CA 0.038 62.076 62.100 -0.104 0.000 1.041 23 T CB 1.289 70.113 68.868 -0.073 0.000 1.287 23 T HN 1.707 nan 8.240 nan 0.000 0.491 24 V N 3.647 123.484 119.914 -0.127 0.000 2.540 24 V HA 0.945 5.066 4.120 0.001 0.000 0.302 24 V C -0.831 175.215 176.094 -0.080 0.000 1.035 24 V CA 0.406 62.618 62.300 -0.147 0.000 0.873 24 V CB 1.403 33.138 31.823 -0.146 0.000 0.992 24 V HN 1.305 nan 8.190 nan 0.000 0.428 25 S N 3.685 119.339 115.700 -0.076 0.000 2.548 25 S HA 0.576 5.047 4.470 0.001 0.000 0.278 25 S C -0.185 174.397 174.600 -0.031 0.000 1.150 25 S CA 0.211 58.387 58.200 -0.040 0.000 0.907 25 S CB 1.647 64.823 63.200 -0.040 0.000 1.108 25 S HN 1.965 nan 8.310 nan 0.000 0.459 26 S N 1.383 117.078 115.700 -0.007 0.000 3.482 26 S HA -0.073 4.398 4.470 0.001 0.000 0.294 26 S C 0.954 175.570 174.600 0.027 0.000 1.244 26 S CA 1.384 59.587 58.200 0.005 0.000 0.911 26 S CB -2.259 60.937 63.200 -0.007 0.000 1.070 26 S HN 2.682 nan 8.310 nan 0.000 0.614 27 S N -0.521 115.203 115.700 0.040 0.000 3.682 27 S HA -0.179 4.291 4.470 0.001 0.000 0.354 27 S C -0.015 174.673 174.600 0.146 0.000 1.034 27 S CA 2.284 60.540 58.200 0.094 0.000 1.084 27 S CB -1.333 61.923 63.200 0.093 0.000 0.903 27 S HN 1.519 nan 8.310 nan 0.000 0.470 28 K N -0.281 120.140 120.400 0.035 0.000 2.543 28 K HA 0.752 5.072 4.320 0.001 0.000 0.255 28 K C -0.725 175.660 176.600 -0.359 0.000 0.934 28 K CA -1.018 55.215 56.287 -0.089 0.000 0.810 28 K CB 1.231 33.691 32.500 -0.066 0.000 1.315 28 K HN 0.434 nan 8.250 nan 0.000 0.433 29 L N 2.906 123.632 121.223 -0.828 0.000 2.433 29 L HA 0.380 4.720 4.340 0.001 0.000 0.275 29 L C -0.190 176.375 176.870 -0.508 0.000 1.128 29 L CA 0.293 54.654 54.840 -0.799 0.000 0.875 29 L CB 0.243 41.538 42.059 -1.273 0.000 1.171 29 L HN 0.959 nan 8.230 nan 0.000 0.463 30 R N 5.707 126.008 120.500 -0.331 0.000 2.247 30 R HA 0.397 4.738 4.340 0.001 0.000 0.329 30 R C 0.260 176.449 176.300 -0.184 0.000 1.014 30 R CA -0.395 55.574 56.100 -0.218 0.000 0.907 30 R CB -0.042 30.171 30.300 -0.145 0.000 1.146 30 R HN 0.866 nan 8.270 nan 0.000 0.499 31 L N 0.644 121.758 121.223 -0.181 0.000 2.156 31 L HA 0.015 4.356 4.340 0.001 0.000 0.208 31 L C 1.250 178.074 176.870 -0.078 0.000 1.095 31 L CA 1.618 56.369 54.840 -0.149 0.000 0.770 31 L CB -0.025 41.928 42.059 -0.177 0.000 0.914 31 L HN 0.816 nan 8.230 nan 0.000 0.439 32 T N -3.679 110.872 114.554 -0.004 0.000 2.942 32 T HA 0.324 4.675 4.350 0.001 0.000 0.289 32 T C -0.064 174.645 174.700 0.014 0.000 1.044 32 T CA -1.034 61.084 62.100 0.031 0.000 1.023 32 T CB 2.208 71.173 68.868 0.162 0.000 1.123 32 T HN -0.209 nan 8.240 nan 0.000 0.512 33 K N 0.740 121.148 120.400 0.014 0.000 2.414 33 K HA 0.391 4.712 4.320 0.001 0.000 0.272 33 K C -0.979 175.622 176.600 0.003 0.000 0.993 33 K CA -0.097 56.191 56.287 0.002 0.000 0.964 33 K CB 0.673 33.177 32.500 0.006 0.000 0.925 33 K HN 0.540 nan 8.250 nan 0.000 0.487 34 V N 3.879 123.787 119.914 -0.009 0.000 2.733 34 V HA 0.218 4.338 4.120 0.001 0.000 0.306 34 V C -0.022 176.065 176.094 -0.012 0.000 1.084 34 V CA -0.965 61.328 62.300 -0.013 0.000 0.905 34 V CB 2.066 33.875 31.823 -0.022 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 K N 1.944 122.338 120.400 -0.011 0.000 2.143 35 K HA 0.338 4.659 4.320 0.001 0.000 0.239 35 K C 1.476 178.069 176.600 -0.012 0.000 1.048 35 K CA 0.615 56.896 56.287 -0.010 0.000 0.867 35 K CB 0.320 32.815 32.500 -0.009 0.000 1.088 35 K HN 0.849 nan 8.250 nan 0.000 0.510 36 G N 0.825 109.619 108.800 -0.010 0.000 2.418 36 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 36 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 36 G C 1.028 175.921 174.900 -0.011 0.000 1.158 36 G CA 1.389 46.483 45.100 -0.010 0.000 0.771 36 G HN 0.829 nan 8.290 nan 0.000 0.545 37 N N -0.126 118.567 118.700 -0.011 0.000 2.443 37 N HA 0.213 4.954 4.740 0.001 0.000 0.184 37 N C 1.564 177.065 175.510 -0.015 0.000 1.037 37 N CA 1.338 54.381 53.050 -0.013 0.000 0.896 37 N CB -0.209 38.270 38.487 -0.013 0.000 0.959 37 N HN 0.559 nan 8.380 nan 0.000 0.442 38 G N -1.929 106.862 108.800 -0.016 0.000 2.141 38 G HA2 -0.121 3.839 3.960 0.001 0.000 0.231 38 G HA3 -0.121 3.839 3.960 0.001 0.000 0.231 38 G C 0.089 174.976 174.900 -0.022 0.000 0.984 38 G CA 0.163 45.251 45.100 -0.019 0.000 0.660 38 G HN 0.686 nan 8.290 nan 0.000 0.525 39 L N -0.483 120.728 121.223 -0.019 0.000 2.379 39 L HA 0.981 5.321 4.340 0.001 0.000 0.269 39 L C -0.621 176.240 176.870 -0.016 0.000 1.084 39 L CA -1.303 53.525 54.840 -0.021 0.000 0.802 39 L CB -0.300 41.747 42.059 -0.020 0.000 1.175 39 L HN 0.042 nan 8.230 nan 0.000 0.448 40 P HA 0.366 nan 4.420 nan 0.000 0.293 40 P C -0.223 177.083 177.300 0.009 0.000 1.285 40 P CA 0.034 63.133 63.100 -0.002 0.000 0.775 40 P CB 0.252 31.952 31.700 -0.001 0.000 1.351 41 T N -1.881 112.689 114.554 0.026 0.000 3.105 41 T HA 0.528 4.879 4.350 0.001 0.000 0.321 41 T C -0.376 174.350 174.700 0.044 0.000 1.135 41 T CA -0.498 61.618 62.100 0.027 0.000 1.053 41 T CB 0.570 69.451 68.868 0.022 0.000 1.133 41 T HN 0.345 nan 8.240 nan 0.000 0.463 42 L N 1.416 122.664 121.223 0.041 0.000 2.436 42 L HA 0.804 5.145 4.340 0.001 0.000 0.265 42 L C 1.203 178.104 176.870 0.052 0.000 1.168 42 L CA -0.206 54.667 54.840 0.056 0.000 0.815 42 L CB -0.385 41.705 42.059 0.052 0.000 1.109 42 L HN 1.046 nan 8.230 nan 0.000 0.462 43 S N -0.007 115.730 115.700 0.061 0.000 3.711 43 S HA -0.107 4.363 4.470 0.001 0.000 0.374 43 S C 0.349 174.973 174.600 0.041 0.000 0.969 43 S CA 0.925 59.157 58.200 0.053 0.000 1.198 43 S CB -1.161 62.066 63.200 0.045 0.000 0.903 43 S HN 2.142 nan 8.310 nan 0.000 0.493 44 S N 0.421 116.147 115.700 0.042 0.000 2.621 44 S HA 0.928 5.399 4.470 0.001 0.000 0.302 44 S C -0.724 173.882 174.600 0.010 0.000 1.093 44 S CA -0.627 57.588 58.200 0.026 0.000 1.017 44 S CB 1.759 64.979 63.200 0.033 0.000 1.077 44 S HN 0.743 nan 8.310 nan 0.000 0.517 45 L N 2.279 123.498 121.223 -0.007 0.000 2.641 45 L HA 0.728 5.069 4.340 0.001 0.000 0.261 45 L C -0.746 176.100 176.870 -0.039 0.000 0.926 45 L CA -0.037 54.787 54.840 -0.026 0.000 0.917 45 L CB 1.438 43.494 42.059 -0.004 0.000 1.361 45 L HN 0.895 nan 8.230 nan 0.000 0.417 46 G N 4.049 112.806 108.800 -0.071 0.000 2.719 46 G HA2 0.705 4.666 3.960 0.001 0.000 0.298 46 G HA3 0.705 4.666 3.960 0.001 0.000 0.298 46 G C -1.863 172.967 174.900 -0.117 0.000 1.411 46 G CA -0.706 44.346 45.100 -0.080 0.000 0.991 46 G HN 0.534 nan 8.290 nan 0.000 0.509 47 R N -0.022 120.410 120.500 -0.113 0.000 2.744 47 R HA 0.801 5.142 4.340 0.001 0.000 0.279 47 R C -1.027 175.107 176.300 -0.277 0.000 0.977 47 R CA -0.929 55.033 56.100 -0.230 0.000 0.906 47 R CB 2.695 32.944 30.300 -0.086 0.000 1.197 47 R HN 0.758 nan 8.270 nan 0.000 0.463 48 A N 2.662 125.160 122.820 -0.538 0.000 2.398 48 A HA 0.783 5.103 4.320 0.001 0.000 0.301 48 A C -1.464 175.816 177.584 -0.506 0.000 1.041 48 A CA -0.560 51.298 52.037 -0.298 0.000 0.711 48 A CB 0.897 19.798 19.000 -0.165 0.000 1.240 48 A HN 0.543 nan 8.150 nan 0.000 0.420 49 F N 0.653 120.723 119.950 0.200 0.000 2.576 49 F HA 0.454 4.982 4.527 0.000 0.000 0.313 49 F C -0.314 175.694 175.800 0.348 0.000 1.078 49 F CA -0.717 57.423 58.000 0.234 0.000 0.921 49 F CB 1.514 40.557 39.000 0.072 0.000 1.232 49 F HN 0.617 nan 8.300 nan 0.000 0.459 50 Y N 1.777 122.343 120.300 0.444 0.000 2.526 50 Y HA 0.067 4.617 4.550 0.001 0.000 0.330 50 Y C 1.435 177.338 175.900 0.005 0.000 1.156 50 Y CA -0.157 58.002 58.100 0.099 0.000 1.419 50 Y CB 0.905 39.384 38.460 0.032 0.000 1.250 50 Y HN 0.693 nan 8.280 nan 0.000 0.540 51 S N 2.249 117.679 115.700 -0.451 0.000 2.365 51 S HA -0.186 4.285 4.470 0.001 0.000 0.225 51 S C 0.811 175.092 174.600 -0.532 0.000 1.039 51 S CA 1.530 59.461 58.200 -0.448 0.000 1.033 51 S CB -0.335 62.610 63.200 -0.425 0.000 0.887 51 S HN 0.622 nan 8.310 nan 0.000 0.447 52 S N 2.844 117.970 115.700 -0.957 0.000 2.475 52 S HA 0.349 4.820 4.470 0.001 0.000 0.281 52 S C -2.647 171.775 174.600 -0.297 0.000 1.198 52 S CA -1.998 55.877 58.200 -0.543 0.000 1.063 52 S CB 0.629 63.547 63.200 -0.471 0.000 0.972 52 S HN 0.061 nan 8.310 nan 0.000 0.486 53 P HA 0.291 nan 4.420 nan 0.000 0.275 53 P C -0.548 176.785 177.300 0.055 0.000 1.228 53 P CA -0.426 62.649 63.100 -0.041 0.000 0.786 53 P CB 0.461 32.131 31.700 -0.050 0.000 0.927 54 I N -0.899 119.700 120.570 0.049 0.000 2.646 54 I HA 0.441 4.611 4.170 0.001 0.000 0.299 54 I C -0.532 175.565 176.117 -0.032 0.000 1.036 54 I CA -1.203 60.127 61.300 0.050 0.000 1.074 54 I CB 2.376 40.382 38.000 0.010 0.000 1.258 54 I HN 0.201 nan 8.210 nan 0.000 0.430 55 Q N 4.560 124.277 119.800 -0.138 0.000 2.322 55 Q HA 0.299 4.640 4.340 0.001 0.000 0.256 55 Q C 0.130 175.956 176.000 -0.290 0.000 0.960 55 Q CA -0.717 54.785 55.803 -0.501 0.000 0.934 55 Q CB 1.277 29.599 28.738 -0.692 0.000 1.200 55 Q HN 0.782 nan 8.270 nan 0.000 0.435 56 I N 4.346 124.716 120.570 -0.333 0.000 2.406 56 I HA -0.069 4.102 4.170 0.001 0.000 0.249 56 I C 0.615 176.784 176.117 0.087 0.000 1.122 56 I CA 1.173 62.419 61.300 -0.089 0.000 1.431 56 I CB -1.216 36.766 38.000 -0.029 0.000 1.087 56 I HN 0.573 nan 8.210 nan 0.000 0.424 57 Y N -1.923 118.337 120.300 -0.066 0.000 2.725 57 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 57 Y C -1.244 174.611 175.900 -0.075 0.000 1.242 57 Y CA -1.977 56.110 58.100 -0.022 0.000 1.059 57 Y CB 0.707 39.184 38.460 0.028 0.000 1.306 57 Y HN -0.178 nan 8.280 nan 0.000 0.454 58 D N 0.749 121.296 120.400 0.245 0.000 2.481 58 D HA 0.332 4.972 4.640 0.001 0.000 0.246 58 D C -0.049 176.381 176.300 0.216 0.000 1.109 58 D CA -0.548 53.533 54.000 0.135 0.000 0.845 58 D CB 2.116 42.958 40.800 0.071 0.000 1.160 58 D HN 0.697 nan 8.370 nan 0.000 0.534 59 K N 0.968 121.497 120.400 0.216 0.000 2.044 59 K HA -0.150 4.170 4.320 0.001 0.000 0.210 59 K C 1.874 178.537 176.600 0.106 0.000 1.049 59 K CA 1.881 58.277 56.287 0.181 0.000 0.927 59 K CB 0.105 32.700 32.500 0.159 0.000 0.713 59 K HN 0.373 nan 8.250 nan 0.000 0.443 60 S N 0.541 116.293 115.700 0.086 0.000 2.361 60 S HA -0.195 4.276 4.470 0.001 0.000 0.214 60 S C 2.324 176.957 174.600 0.056 0.000 1.034 60 S CA 1.864 60.101 58.200 0.062 0.000 1.025 60 S CB -1.329 61.903 63.200 0.054 0.000 0.996 60 S HN 0.551 nan 8.310 nan 0.000 0.422 61 T N -0.448 114.140 114.554 0.057 0.000 2.778 61 T HA 0.077 4.428 4.350 0.001 0.000 0.269 61 T C 1.824 176.555 174.700 0.052 0.000 1.050 61 T CA 2.057 64.188 62.100 0.050 0.000 1.137 61 T CB -1.235 67.663 68.868 0.051 0.000 0.860 61 T HN 1.259 nan 8.240 nan 0.000 0.468 62 G N 1.215 110.055 108.800 0.067 0.000 2.205 62 G HA2 -0.077 3.883 3.960 0.001 0.000 0.261 62 G HA3 -0.077 3.883 3.960 0.001 0.000 0.261 62 G C 0.372 175.311 174.900 0.064 0.000 0.980 62 G CA 0.161 45.294 45.100 0.055 0.000 0.632 62 G HN 1.399 nan 8.290 nan 0.000 0.533 63 A N -0.377 122.490 122.820 0.078 0.000 2.445 63 A HA 0.634 4.954 4.320 0.001 0.000 0.242 63 A C 0.283 177.947 177.584 0.135 0.000 1.075 63 A CA 0.770 52.858 52.037 0.086 0.000 0.777 63 A CB 0.969 20.013 19.000 0.073 0.000 1.013 63 A HN 1.227 nan 8.150 nan 0.000 0.493 64 V N 1.621 121.619 119.914 0.140 0.000 2.588 64 V HA 0.578 4.698 4.120 0.001 0.000 0.304 64 V C 0.577 176.803 176.094 0.219 0.000 1.042 64 V CA -0.333 62.097 62.300 0.216 0.000 0.877 64 V CB 1.456 33.410 31.823 0.218 0.000 0.996 64 V HN 1.267 nan 8.190 nan 0.000 0.425 65 A N 3.663 126.647 122.820 0.273 0.000 2.371 65 A HA 0.681 5.002 4.320 0.001 0.000 0.257 65 A C 0.398 178.222 177.584 0.400 0.000 1.089 65 A CA -0.085 52.122 52.037 0.283 0.000 0.794 65 A CB 0.340 19.504 19.000 0.274 0.000 1.029 65 A HN 0.791 nan 8.150 nan 0.000 0.488 66 S N 2.381 118.229 115.700 0.247 0.000 2.525 66 S HA 0.741 5.212 4.470 0.001 0.000 0.290 66 S C -0.506 174.206 174.600 0.186 0.000 1.152 66 S CA -0.472 57.791 58.200 0.105 0.000 1.072 66 S CB 0.601 63.770 63.200 -0.052 0.000 1.027 66 S HN 0.785 nan 8.310 nan 0.000 0.500 67 W N -0.057 121.293 121.300 0.083 0.000 3.018 67 W HA 0.846 5.506 4.660 0.001 0.000 0.352 67 W C -1.353 175.101 176.519 -0.108 0.000 1.230 67 W CA -1.386 55.916 57.345 -0.071 0.000 1.162 67 W CB 1.102 30.559 29.460 -0.006 0.000 1.483 67 W HN 0.779 nan 8.180 nan 0.000 0.584 68 A N 0.843 123.674 122.820 0.018 0.000 2.594 68 A HA 0.725 5.046 4.320 0.001 0.000 0.295 68 A C -1.538 176.017 177.584 -0.048 0.000 1.071 68 A CA -0.508 51.515 52.037 -0.024 0.000 0.685 68 A CB 1.848 20.772 19.000 -0.128 0.000 1.285 68 A HN 0.698 nan 8.150 nan 0.000 0.405 69 T N 0.218 114.852 114.554 0.133 0.000 2.956 69 T HA 0.732 5.083 4.350 0.001 0.000 0.312 69 T C -0.828 173.990 174.700 0.197 0.000 1.151 69 T CA 0.350 62.585 62.100 0.226 0.000 1.024 69 T CB 1.176 70.331 68.868 0.479 0.000 1.140 69 T HN 2.011 nan 8.240 nan 0.000 0.473 70 S N 2.765 118.646 115.700 0.302 0.000 2.595 70 S HA 0.992 5.463 4.470 0.001 0.000 0.281 70 S C -1.234 173.664 174.600 0.498 0.000 1.117 70 S CA -0.823 57.485 58.200 0.180 0.000 0.873 70 S CB 1.790 65.035 63.200 0.075 0.000 1.108 70 S HN 1.140 nan 8.310 nan 0.000 0.477 71 F N -2.435 117.647 119.950 0.220 0.000 2.769 71 F HA 0.688 5.215 4.527 0.001 0.000 0.313 71 F C -1.252 174.592 175.800 0.074 0.000 1.146 71 F CA -0.878 57.269 58.000 0.245 0.000 0.934 71 F CB 0.801 39.993 39.000 0.320 0.000 1.283 71 F HN 0.559 nan 8.300 nan 0.000 0.443 72 T N 1.803 116.534 114.554 0.296 0.000 2.859 72 T HA 0.882 5.232 4.350 0.001 0.000 0.281 72 T C -0.677 174.106 174.700 0.138 0.000 1.005 72 T CA -0.281 61.891 62.100 0.120 0.000 1.025 72 T CB 1.519 70.448 68.868 0.101 0.000 0.977 72 T HN 1.080 nan 8.240 nan 0.000 0.458 73 A N 1.878 124.723 122.820 0.042 0.000 2.486 73 A HA 0.846 5.167 4.320 0.001 0.000 0.300 73 A C -0.432 177.152 177.584 -0.000 0.000 1.048 73 A CA -0.800 51.234 52.037 -0.006 0.000 0.696 73 A CB 0.905 19.894 19.000 -0.019 0.000 1.278 73 A HN 1.038 nan 8.150 nan 0.000 0.405 74 N N 0.878 119.571 118.700 -0.011 0.000 2.321 74 N HA 0.733 5.474 4.740 0.001 0.000 0.299 74 N C -1.043 174.459 175.510 -0.014 0.000 1.048 74 N CA -0.455 52.606 53.050 0.018 0.000 0.836 74 N CB 1.294 39.786 38.487 0.008 0.000 1.269 74 N HN 0.627 nan 8.380 nan 0.000 0.486 75 I N 1.185 121.766 120.570 0.018 0.000 2.439 75 I HA 0.610 4.780 4.170 0.001 0.000 0.285 75 I C -0.409 175.679 176.117 -0.048 0.000 1.021 75 I CA -0.719 60.551 61.300 -0.049 0.000 1.091 75 I CB 1.390 39.400 38.000 0.016 0.000 1.242 75 I HN 0.661 nan 8.210 nan 0.000 0.439 76 F N 3.898 123.794 119.950 -0.090 0.000 2.467 76 F HA 0.910 5.438 4.527 0.001 0.000 0.336 76 F C -0.182 175.570 175.800 -0.082 0.000 1.123 76 F CA -1.000 56.959 58.000 -0.068 0.000 0.964 76 F CB 1.517 40.485 39.000 -0.055 0.000 1.136 76 F HN 0.614 nan 8.300 nan 0.000 0.447 77 A N 5.142 127.924 122.820 -0.064 0.000 2.410 77 A HA 0.787 5.107 4.320 0.001 0.000 0.289 77 A C -3.203 174.353 177.584 -0.047 0.000 1.200 77 A CA -1.761 50.244 52.037 -0.053 0.000 0.751 77 A CB 0.659 19.635 19.000 -0.040 0.000 1.161 77 A HN 0.540 nan 8.150 nan 0.000 0.459 78 P HA 0.360 nan 4.420 nan 0.000 0.268 78 P C 0.514 177.783 177.300 -0.053 0.000 1.205 78 P CA 1.358 64.430 63.100 -0.046 0.000 0.771 78 P CB 0.293 31.967 31.700 -0.044 0.000 0.858 79 N N 1.081 119.749 118.700 -0.053 0.000 2.573 79 N HA -0.227 4.514 4.740 0.001 0.000 0.275 79 N C 1.040 176.522 175.510 -0.047 0.000 1.208 79 N CA 0.991 54.006 53.050 -0.059 0.000 0.688 79 N CB -2.405 36.031 38.487 -0.086 0.000 0.882 79 N HN 0.722 nan 8.380 nan 0.000 0.548 80 K N 0.169 120.542 120.400 -0.045 0.000 2.089 80 K HA -0.241 4.080 4.320 0.001 0.000 0.210 80 K C 2.212 178.795 176.600 -0.028 0.000 1.048 80 K CA 2.390 58.649 56.287 -0.047 0.000 0.926 80 K CB -0.258 32.205 32.500 -0.061 0.000 0.714 80 K HN 1.051 nan 8.250 nan 0.000 0.448 81 S N -0.218 115.471 115.700 -0.017 0.000 2.595 81 S HA -0.020 4.451 4.470 0.001 0.000 0.235 81 S C 0.704 175.360 174.600 0.093 0.000 0.974 81 S CA 0.695 58.905 58.200 0.018 0.000 0.942 81 S CB 0.196 63.400 63.200 0.005 0.000 0.766 81 S HN 0.248 nan 8.310 nan 0.000 0.536 82 S N 1.562 117.301 115.700 0.064 0.000 2.661 82 S HA 0.300 4.770 4.470 0.001 0.000 0.245 82 S C 0.181 174.925 174.600 0.241 0.000 1.117 82 S CA -0.723 57.543 58.200 0.109 0.000 1.091 82 S CB 0.145 63.166 63.200 -0.299 0.000 0.887 82 S HN 0.528 nan 8.310 nan 0.000 0.491 83 S N 1.450 117.259 115.700 0.183 0.000 2.545 83 S HA 0.860 5.331 4.470 0.001 0.000 0.275 83 S C -0.093 174.603 174.600 0.159 0.000 1.299 83 S CA -0.477 57.796 58.200 0.121 0.000 1.048 83 S CB 1.375 64.591 63.200 0.027 0.000 0.938 83 S HN 0.899 nan 8.310 nan 0.000 0.496 84 A N 1.461 124.379 122.820 0.164 0.000 2.581 84 A HA 0.538 4.859 4.320 0.001 0.000 0.294 84 A C -0.287 177.430 177.584 0.221 0.000 1.035 84 A CA -0.652 51.477 52.037 0.153 0.000 0.684 84 A CB 0.634 19.700 19.000 0.110 0.000 1.282 84 A HN 0.709 nan 8.150 nan 0.000 0.417 85 D N -0.042 120.480 120.400 0.204 0.000 2.423 85 D HA 0.419 5.059 4.640 0.001 0.000 0.208 85 D C 0.876 177.283 176.300 0.179 0.000 1.068 85 D CA 1.852 55.933 54.000 0.135 0.000 0.860 85 D CB 1.169 42.024 40.800 0.091 0.000 0.992 85 D HN 1.544 nan 8.370 nan 0.000 0.504 86 G N 0.700 109.666 108.800 0.276 0.000 2.331 86 G HA2 0.019 3.979 3.960 0.001 0.000 0.402 86 G HA3 0.019 3.979 3.960 0.001 0.000 0.402 86 G C -1.611 173.408 174.900 0.199 0.000 1.275 86 G CA -0.473 44.834 45.100 0.345 0.000 1.003 86 G HN 0.136 nan 8.290 nan 0.000 0.500 87 I N -0.182 120.561 120.570 0.289 0.000 2.865 87 I HA 0.816 4.986 4.170 0.001 0.000 0.302 87 I C -0.347 175.978 176.117 0.346 0.000 1.140 87 I CA -0.751 60.670 61.300 0.202 0.000 1.021 87 I CB 1.943 40.080 38.000 0.228 0.000 1.233 87 I HN 1.790 nan 8.210 nan 0.000 0.427 88 A N 5.218 128.198 122.820 0.268 0.000 2.515 88 A HA 0.661 4.982 4.320 0.001 0.000 0.298 88 A C -1.853 175.909 177.584 0.298 0.000 1.059 88 A CA -0.417 51.827 52.037 0.345 0.000 0.698 88 A CB 1.359 20.475 19.000 0.194 0.000 1.289 88 A HN 0.608 nan 8.150 nan 0.000 0.404 89 F N 1.865 121.966 119.950 0.251 0.000 2.408 89 F HA 0.735 5.263 4.527 0.001 0.000 0.344 89 F C 0.187 176.005 175.800 0.031 0.000 1.112 89 F CA -0.039 57.985 58.000 0.041 0.000 1.096 89 F CB 1.227 40.381 39.000 0.257 0.000 1.129 89 F HN 0.922 nan 8.300 nan 0.000 0.486 90 A N 5.337 127.637 122.820 -0.867 0.000 2.566 90 A HA 0.826 5.147 4.320 0.001 0.000 0.292 90 A C -2.214 175.043 177.584 -0.544 0.000 1.112 90 A CA -0.737 50.987 52.037 -0.521 0.000 0.707 90 A CB 1.465 20.310 19.000 -0.258 0.000 1.302 90 A HN 0.648 nan 8.150 nan 0.000 0.409 91 L N 1.112 122.160 121.223 -0.290 0.000 2.342 91 L HA 0.630 4.971 4.340 0.001 0.000 0.276 91 L C -0.109 176.666 176.870 -0.158 0.000 0.997 91 L CA -0.433 54.271 54.840 -0.226 0.000 0.838 91 L CB 1.440 43.389 42.059 -0.184 0.000 1.224 91 L HN 0.772 nan 8.230 nan 0.000 0.416 92 V N 1.206 121.012 119.914 -0.180 0.000 3.074 92 V HA 0.833 4.954 4.120 0.001 0.000 0.314 92 V C -2.712 173.257 176.094 -0.207 0.000 1.117 92 V CA -2.787 59.397 62.300 -0.193 0.000 1.014 92 V CB 2.076 33.755 31.823 -0.240 0.000 1.057 92 V HN 0.431 nan 8.190 nan 0.000 0.438 93 P HA 0.201 nan 4.420 nan 0.000 0.268 93 P C 1.250 178.428 177.300 -0.202 0.000 1.204 93 P CA 0.438 63.452 63.100 -0.144 0.000 0.768 93 P CB 0.934 32.571 31.700 -0.105 0.000 0.842 94 V N 2.559 122.364 119.914 -0.181 0.000 2.232 94 V HA -0.328 3.792 4.120 0.001 0.000 0.254 94 V C 2.103 178.057 176.094 -0.233 0.000 1.058 94 V CA 2.567 64.741 62.300 -0.210 0.000 1.048 94 V CB -2.413 29.314 31.823 -0.160 0.000 0.668 94 V HN 0.642 nan 8.190 nan 0.000 0.462 95 G N -0.482 108.214 108.800 -0.174 0.000 2.559 95 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 95 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 95 G C 0.943 175.743 174.900 -0.166 0.000 1.126 95 G CA 0.788 45.796 45.100 -0.154 0.000 0.778 95 G HN 0.952 nan 8.290 nan 0.000 0.543 96 S N 0.857 116.438 115.700 -0.199 0.000 3.799 96 S HA -0.078 4.392 4.470 0.001 0.000 0.454 96 S C 0.302 174.809 174.600 -0.155 0.000 1.130 96 S CA 0.232 58.317 58.200 -0.191 0.000 0.966 96 S CB 0.003 63.047 63.200 -0.260 0.000 0.680 96 S HN 0.368 nan 8.310 nan 0.000 0.496 97 E N 5.013 125.153 120.200 -0.099 0.000 2.248 97 E HA 0.437 4.788 4.350 0.001 0.000 0.272 97 E C -2.166 174.405 176.600 -0.048 0.000 1.008 97 E CA -2.303 54.060 56.400 -0.061 0.000 0.856 97 E CB 0.575 30.245 29.700 -0.050 0.000 1.120 97 E HN 0.422 nan 8.360 nan 0.000 0.397 98 P HA -0.020 nan 4.420 nan 0.000 0.269 98 P C 0.076 177.354 177.300 -0.035 0.000 1.211 98 P CA 0.226 63.319 63.100 -0.011 0.000 0.781 98 P CB 0.693 32.397 31.700 0.007 0.000 0.877 99 K N 0.211 120.585 120.400 -0.045 0.000 2.512 99 K HA 0.408 4.728 4.320 0.001 0.000 0.272 99 K C 0.415 176.996 176.600 -0.032 0.000 1.033 99 K CA -0.597 55.654 56.287 -0.060 0.000 1.096 99 K CB -0.199 32.246 32.500 -0.091 0.000 1.498 99 K HN 0.309 nan 8.250 nan 0.000 0.629 100 S N 1.850 117.518 115.700 -0.053 0.000 2.566 100 S HA 0.004 4.474 4.470 0.001 0.000 0.280 100 S C 0.604 175.293 174.600 0.149 0.000 1.343 100 S CA -0.390 57.811 58.200 0.002 0.000 1.036 100 S CB -0.058 63.023 63.200 -0.198 0.000 0.866 100 S HN 0.594 nan 8.310 nan 0.000 0.526 105 L N 0.486 121.831 121.223 0.203 0.000 4.137 105 L HA -0.286 4.055 4.340 0.001 0.000 0.421 105 L C 1.345 178.242 176.870 0.044 0.000 1.162 105 L CA 0.970 55.870 54.840 0.100 0.000 0.978 105 L CB -2.123 39.994 42.059 0.097 0.000 1.957 105 L HN 0.638 nan 8.230 nan 0.000 0.978 106 G N -1.044 107.802 108.800 0.076 0.000 2.179 106 G HA2 -0.254 3.707 3.960 0.001 0.000 0.257 106 G HA3 -0.254 3.707 3.960 0.001 0.000 0.257 106 G C 0.544 175.404 174.900 -0.067 0.000 1.010 106 G CA 0.784 45.891 45.100 0.011 0.000 0.736 106 G HN 1.062 nan 8.290 nan 0.000 0.513 107 V N -5.516 114.310 119.914 -0.148 0.000 3.426 107 V HA 0.714 4.834 4.120 0.001 0.000 0.271 107 V C 0.529 176.231 176.094 -0.654 0.000 1.530 107 V CA 0.041 62.087 62.300 -0.423 0.000 1.021 107 V CB -0.161 31.288 31.823 -0.624 0.000 0.824 107 V HN 0.262 nan 8.190 nan 0.000 0.432 108 F N 0.698 120.659 119.950 0.019 0.000 2.611 108 F HA 0.765 5.292 4.527 0.001 0.000 0.324 108 F C 0.730 176.398 175.800 -0.220 0.000 1.061 108 F CA -1.136 56.835 58.000 -0.048 0.000 0.954 108 F CB 1.660 40.671 39.000 0.019 0.000 1.301 108 F HN -0.231 nan 8.300 nan 0.000 0.482 109 D N -0.776 119.544 120.400 -0.134 0.000 2.455 109 D HA 0.108 4.749 4.640 0.001 0.000 0.228 109 D C 0.231 176.057 176.300 -0.789 0.000 1.070 109 D CA 0.782 54.471 54.000 -0.517 0.000 0.881 109 D CB 0.841 41.486 40.800 -0.257 0.000 1.087 109 D HN 0.380 nan 8.370 nan 0.000 0.498 110 S N 0.127 115.612 115.700 -0.358 0.000 2.638 110 S HA 0.291 4.762 4.470 0.001 0.000 0.274 110 S C -0.839 173.743 174.600 -0.029 0.000 1.157 110 S CA -0.696 57.430 58.200 -0.124 0.000 0.826 110 S CB 1.885 65.036 63.200 -0.082 0.000 1.139 110 S HN -0.128 nan 8.310 nan 0.000 0.474 111 D N 0.436 120.824 120.400 -0.020 0.000 2.336 111 D HA 0.214 4.855 4.640 0.001 0.000 0.228 111 D C 0.101 176.352 176.300 -0.082 0.000 1.120 111 D CA -0.089 53.812 54.000 -0.164 0.000 0.839 111 D CB -0.136 40.603 40.800 -0.102 0.000 0.932 111 D HN 0.269 nan 8.370 nan 0.000 0.509 112 V N 1.410 121.293 119.914 -0.053 0.000 2.435 112 V HA 0.144 4.265 4.120 0.001 0.000 0.290 112 V C -0.591 175.500 176.094 -0.004 0.000 1.030 112 V CA -1.279 61.020 62.300 -0.003 0.000 0.881 112 V CB 1.214 33.050 31.823 0.022 0.000 0.983 112 V HN 0.108 nan 8.190 nan 0.000 0.445 113 Y N 4.136 124.385 120.300 -0.085 0.000 2.721 113 Y HA 0.163 4.713 4.550 0.001 0.000 0.329 113 Y C 0.142 176.010 175.900 -0.053 0.000 1.211 113 Y CA 0.434 58.485 58.100 -0.083 0.000 1.512 113 Y CB 0.339 38.763 38.460 -0.059 0.000 1.249 113 Y HN 0.732 nan 8.280 nan 0.000 0.549 114 D N 5.097 125.327 120.400 -0.283 0.000 2.330 114 D HA 0.109 4.749 4.640 0.001 0.000 0.249 114 D C 0.412 176.555 176.300 -0.262 0.000 1.306 114 D CA -0.388 53.536 54.000 -0.126 0.000 0.956 114 D CB 0.227 40.979 40.800 -0.080 0.000 1.261 114 D HN 0.680 nan 8.370 nan 0.000 0.544 115 N N 1.105 119.721 118.700 -0.141 0.000 2.258 115 N HA -0.235 4.506 4.740 0.001 0.000 0.187 115 N C 1.629 177.113 175.510 -0.044 0.000 1.012 115 N CA 1.907 54.910 53.050 -0.078 0.000 0.870 115 N CB 0.275 38.868 38.487 0.176 0.000 0.977 115 N HN 0.355 nan 8.380 nan 0.000 0.434 116 S N -1.044 114.642 115.700 -0.024 0.000 2.442 116 S HA -0.050 4.421 4.470 0.001 0.000 0.236 116 S C 1.995 176.578 174.600 -0.029 0.000 1.007 116 S CA 0.797 58.987 58.200 -0.015 0.000 0.965 116 S CB -0.455 62.739 63.200 -0.009 0.000 0.773 116 S HN 0.398 nan 8.310 nan 0.000 0.504 117 A N 0.880 123.673 122.820 -0.045 0.000 1.930 117 A HA 0.002 4.323 4.320 0.001 0.000 0.217 117 A C 1.276 178.850 177.584 -0.016 0.000 1.175 117 A CA 1.178 53.205 52.037 -0.017 0.000 0.627 117 A CB -0.590 18.432 19.000 0.037 0.000 0.815 117 A HN 0.482 nan 8.150 nan 0.000 0.443 118 Q N -0.195 119.591 119.800 -0.023 0.000 2.435 118 Q HA -0.144 4.197 4.340 0.001 0.000 0.312 118 Q C -0.808 175.191 176.000 -0.003 0.000 1.333 118 Q CA 1.427 57.226 55.803 -0.007 0.000 0.883 118 Q CB -2.448 26.285 28.738 -0.007 0.000 1.170 118 Q HN 0.595 nan 8.270 nan 0.000 0.443 119 T N -0.692 113.888 114.554 0.043 0.000 2.916 119 T HA 0.661 5.012 4.350 0.001 0.000 0.298 119 T C -0.399 174.410 174.700 0.181 0.000 1.031 119 T CA -0.486 61.645 62.100 0.053 0.000 0.993 119 T CB 2.467 71.309 68.868 -0.043 0.000 1.045 119 T HN 0.016 nan 8.240 nan 0.000 0.454 120 V N 2.016 121.998 119.914 0.114 0.000 2.709 120 V HA 0.953 5.074 4.120 0.001 0.000 0.308 120 V C -0.452 175.736 176.094 0.156 0.000 1.062 120 V CA -0.624 61.787 62.300 0.185 0.000 0.901 120 V CB 1.696 33.599 31.823 0.134 0.000 1.003 120 V HN 1.156 nan 8.190 nan 0.000 0.425 121 A N 3.646 126.614 122.820 0.246 0.000 2.587 121 A HA 0.900 5.221 4.320 0.001 0.000 0.293 121 A C -1.568 176.163 177.584 0.246 0.000 1.087 121 A CA -0.577 51.581 52.037 0.202 0.000 0.692 121 A CB 2.167 21.234 19.000 0.112 0.000 1.291 121 A HN 0.651 nan 8.150 nan 0.000 0.407 122 V N 2.275 122.358 119.914 0.283 0.000 2.357 122 V HA 0.402 4.523 4.120 0.001 0.000 0.284 122 V C 0.047 176.193 176.094 0.088 0.000 1.018 122 V CA -0.295 62.113 62.300 0.181 0.000 0.841 122 V CB 1.035 33.030 31.823 0.286 0.000 0.991 122 V HN 0.997 nan 8.190 nan 0.000 0.437 123 E N 4.208 124.357 120.200 -0.085 0.000 2.248 123 E HA 0.603 4.953 4.350 0.001 0.000 0.272 123 E C -1.453 174.861 176.600 -0.476 0.000 1.008 123 E CA -0.657 55.707 56.400 -0.060 0.000 0.856 123 E CB 1.543 31.290 29.700 0.078 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.397 124 F N 1.274 121.256 119.950 0.053 0.000 2.622 124 F HA 0.205 4.733 4.527 0.001 0.000 0.338 124 F C -0.287 175.619 175.800 0.176 0.000 1.334 124 F CA -0.934 57.053 58.000 -0.023 0.000 1.179 124 F CB 0.966 39.861 39.000 -0.175 0.000 1.471 124 F HN 0.435 nan 8.300 nan 0.000 0.576 125 D N 1.237 121.668 120.400 0.052 0.000 2.417 125 D HA 0.066 4.707 4.640 0.001 0.000 0.250 125 D C 1.218 177.563 176.300 0.074 0.000 1.166 125 D CA 0.524 54.496 54.000 -0.046 0.000 0.881 125 D CB 1.381 41.864 40.800 -0.528 0.000 1.164 125 D HN 0.542 nan 8.370 nan 0.000 0.467 126 T N -0.639 113.996 114.554 0.134 0.000 2.971 126 T HA 0.251 4.602 4.350 0.001 0.000 0.252 126 T C 0.675 175.385 174.700 0.017 0.000 1.022 126 T CA -0.230 61.903 62.100 0.054 0.000 0.980 126 T CB -0.259 68.660 68.868 0.085 0.000 1.044 126 T HN 0.195 nan 8.240 nan 0.000 0.501 127 F N 1.011 120.979 119.950 0.031 0.000 2.467 127 F HA 0.798 5.326 4.527 0.001 0.000 0.336 127 F C 0.379 176.164 175.800 -0.026 0.000 1.123 127 F CA -1.767 56.214 58.000 -0.032 0.000 0.964 127 F CB 1.429 40.377 39.000 -0.086 0.000 1.136 127 F HN 0.166 nan 8.300 nan 0.000 0.447 128 S N 2.737 118.404 115.700 -0.054 0.000 2.494 128 S HA 0.237 4.707 4.470 0.001 0.000 0.312 128 S C -0.115 174.343 174.600 -0.237 0.000 1.121 128 S CA -0.381 57.778 58.200 -0.068 0.000 1.068 128 S CB -1.261 61.912 63.200 -0.045 0.000 1.141 128 S HN 0.670 nan 8.310 nan 0.000 0.527 129 N N 3.707 122.164 118.700 -0.405 0.000 2.402 129 N HA 0.119 4.860 4.740 0.001 0.000 0.259 129 N C 0.763 175.825 175.510 -0.746 0.000 1.167 129 N CA -0.210 52.395 53.050 -0.743 0.000 0.949 129 N CB 0.723 38.367 38.487 -1.405 0.000 1.212 129 N HN 0.637 nan 8.380 nan 0.000 0.493 133 D N 3.870 124.145 120.400 -0.209 0.000 2.339 133 D HA 0.351 4.992 4.640 0.001 0.000 0.245 133 D C -2.005 174.194 176.300 -0.168 0.000 1.115 133 D CA -0.926 53.019 54.000 -0.090 0.000 0.917 133 D CB 0.964 41.709 40.800 -0.092 0.000 1.192 133 D HN -0.149 nan 8.370 nan 0.000 0.428 134 P HA 0.145 nan 4.420 nan 0.000 0.276 134 P C 0.708 177.941 177.300 -0.110 0.000 1.252 134 P CA -0.318 62.669 63.100 -0.189 0.000 0.802 134 P CB 0.392 31.948 31.700 -0.240 0.000 1.035 135 T N -1.908 112.610 114.554 -0.059 0.000 2.721 135 T HA -0.140 4.211 4.350 0.001 0.000 0.268 135 T C 1.034 175.737 174.700 0.004 0.000 1.038 135 T CA 1.678 63.761 62.100 -0.030 0.000 1.145 135 T CB -0.604 68.252 68.868 -0.020 0.000 0.858 135 T HN 0.652 nan 8.240 nan 0.000 0.459 136 S N 0.034 115.760 115.700 0.044 0.000 2.751 136 S HA 0.602 5.073 4.470 0.001 0.000 0.310 136 S C -0.626 174.089 174.600 0.192 0.000 1.128 136 S CA -1.355 56.889 58.200 0.072 0.000 0.931 136 S CB 1.532 64.755 63.200 0.040 0.000 1.177 136 S HN 0.283 nan 8.310 nan 0.000 0.530 137 R N 1.847 122.397 120.500 0.084 0.000 2.583 137 R HA 0.302 4.642 4.340 0.001 0.000 0.274 137 R C 0.340 176.800 176.300 0.267 0.000 0.998 137 R CA 0.449 56.591 56.100 0.071 0.000 1.081 137 R CB -0.148 29.979 30.300 -0.288 0.000 0.940 137 R HN 0.805 nan 8.270 nan 0.000 0.413 138 H N 0.455 119.702 119.070 0.295 0.000 2.960 138 H HA 0.489 5.045 4.556 0.001 0.000 0.338 138 H C -0.779 174.692 175.328 0.238 0.000 1.261 138 H CA -1.167 55.040 56.048 0.265 0.000 1.136 138 H CB 1.256 31.104 29.762 0.144 0.000 1.875 138 H HN 0.352 nan 8.280 nan 0.000 0.550 139 I N 0.884 121.532 120.570 0.130 0.000 2.406 139 I HA 0.538 4.709 4.170 0.001 0.000 0.290 139 I C 0.269 176.369 176.117 -0.029 0.000 0.999 139 I CA -0.553 60.631 61.300 -0.192 0.000 1.124 139 I CB 1.880 39.732 38.000 -0.248 0.000 1.289 139 I HN 0.763 nan 8.210 nan 0.000 0.441 140 G N 6.220 114.975 108.800 -0.074 0.000 2.605 140 G HA2 0.780 4.741 3.960 0.001 0.000 0.296 140 G HA3 0.780 4.741 3.960 0.001 0.000 0.296 140 G C -1.067 173.843 174.900 0.017 0.000 1.304 140 G CA -0.577 44.560 45.100 0.061 0.000 0.941 140 G HN 0.467 nan 8.290 nan 0.000 0.475 141 I N 1.627 122.234 120.570 0.061 0.000 2.354 141 I HA 0.229 4.400 4.170 0.001 0.000 0.286 141 I C -1.083 175.086 176.117 0.086 0.000 1.007 141 I CA -0.738 60.613 61.300 0.085 0.000 1.167 141 I CB 1.656 39.711 38.000 0.090 0.000 1.320 141 I HN 0.219 nan 8.210 nan 0.000 0.458 142 D N 6.769 127.240 120.400 0.119 0.000 2.280 142 D HA 0.350 4.990 4.640 0.001 0.000 0.236 142 D C -0.398 175.946 176.300 0.074 0.000 1.082 142 D CA -0.172 53.866 54.000 0.062 0.000 0.834 142 D CB 2.408 43.309 40.800 0.168 0.000 1.100 142 D HN 0.044 nan 8.370 nan 0.000 0.486 143 V N 3.700 123.584 119.914 -0.050 0.000 2.325 143 V HA 0.232 4.352 4.120 0.001 0.000 0.280 143 V C 0.289 176.243 176.094 -0.232 0.000 1.016 143 V CA -0.947 61.340 62.300 -0.022 0.000 0.818 143 V CB 0.447 32.312 31.823 0.070 0.000 1.019 143 V HN 0.578 nan 8.190 nan 0.000 0.434 144 N N 2.191 120.740 118.700 -0.251 0.000 2.735 144 N HA -0.184 4.556 4.740 0.001 0.000 0.248 144 N C -0.015 175.086 175.510 -0.683 0.000 1.083 144 N CA 1.531 54.337 53.050 -0.408 0.000 0.703 144 N CB -0.512 37.560 38.487 -0.692 0.000 1.005 144 N HN 0.958 nan 8.380 nan 0.000 0.550 145 S N -0.909 114.056 115.700 -1.226 0.000 2.606 145 S HA 0.304 4.774 4.470 0.001 0.000 0.290 145 S C 0.190 174.085 174.600 -1.175 0.000 1.103 145 S CA -0.740 56.888 58.200 -0.955 0.000 0.870 145 S CB 0.606 63.549 63.200 -0.427 0.000 1.077 145 S HN 0.024 nan 8.310 nan 0.000 0.448 146 I N 2.597 122.704 120.570 -0.772 0.000 3.334 146 I HA 0.271 4.441 4.170 0.001 0.000 0.282 146 I C 0.683 176.444 176.117 -0.594 0.000 1.313 146 I CA 0.914 61.877 61.300 -0.562 0.000 1.396 146 I CB -0.290 37.293 38.000 -0.694 0.000 1.054 146 I HN 0.490 nan 8.210 nan 0.000 0.495 147 K N 1.562 121.681 120.400 -0.468 0.000 2.263 147 K HA 0.250 4.570 4.320 0.001 0.000 0.282 147 K C 0.051 176.585 176.600 -0.111 0.000 1.089 147 K CA -0.130 56.031 56.287 -0.211 0.000 0.907 147 K CB 0.671 33.104 32.500 -0.112 0.000 1.148 147 K HN 0.125 nan 8.250 nan 0.000 0.470 148 S N 2.945 118.637 115.700 -0.014 0.000 2.573 148 S HA 0.011 4.481 4.470 0.001 0.000 0.277 148 S C 1.589 176.203 174.600 0.023 0.000 1.346 148 S CA -0.351 57.864 58.200 0.024 0.000 1.034 148 S CB 0.461 63.717 63.200 0.092 0.000 0.879 148 S HN 0.699 nan 8.310 nan 0.000 0.528 149 I N -2.243 118.347 120.570 0.033 0.000 3.883 149 I HA 0.468 4.639 4.170 0.001 0.000 0.326 149 I C 0.572 176.714 176.117 0.043 0.000 1.283 149 I CA -0.279 61.044 61.300 0.038 0.000 1.161 149 I CB -0.289 37.740 38.000 0.050 0.000 1.012 149 I HN 0.530 nan 8.210 nan 0.000 0.421 150 R N 1.223 121.752 120.500 0.048 0.000 2.736 150 R HA 0.603 4.944 4.340 0.001 0.000 0.250 150 R C -0.636 175.701 176.300 0.061 0.000 1.098 150 R CA -0.048 56.081 56.100 0.049 0.000 0.978 150 R CB -0.089 30.242 30.300 0.051 0.000 1.263 150 R HN 0.403 nan 8.270 nan 0.000 0.460 151 T N -1.218 113.373 114.554 0.062 0.000 2.865 151 T HA 0.975 5.325 4.350 0.001 0.000 0.294 151 T C -0.333 174.429 174.700 0.104 0.000 1.119 151 T CA -0.416 61.741 62.100 0.095 0.000 1.007 151 T CB 2.139 71.048 68.868 0.069 0.000 1.225 151 T HN 2.218 nan 8.240 nan 0.000 0.515 152 A N 0.700 123.611 122.820 0.151 0.000 2.488 152 A HA 0.731 5.052 4.320 0.001 0.000 0.298 152 A C -0.118 177.601 177.584 0.226 0.000 1.044 152 A CA -0.804 51.334 52.037 0.168 0.000 0.693 152 A CB 1.567 20.663 19.000 0.161 0.000 1.272 152 A HN 0.804 nan 8.150 nan 0.000 0.402 153 S N 1.074 116.908 115.700 0.222 0.000 2.549 153 S HA 0.307 4.777 4.470 0.001 0.000 0.286 153 S C -0.792 173.950 174.600 0.238 0.000 1.314 153 S CA 0.640 58.977 58.200 0.229 0.000 1.062 153 S CB 0.010 63.330 63.200 0.199 0.000 0.865 153 S HN 0.844 nan 8.310 nan 0.000 0.498 154 W N 3.507 124.739 121.300 -0.113 0.000 2.647 154 W HA 0.589 5.249 4.660 0.000 0.000 0.328 154 W C -0.178 176.164 176.519 -0.296 0.000 1.018 154 W CA -1.669 55.384 57.345 -0.486 0.000 1.245 154 W CB 0.402 29.668 29.460 -0.324 0.000 1.356 154 W HN 0.635 nan 8.180 nan 0.000 0.443 155 G N 6.359 114.995 108.800 -0.272 0.000 2.444 155 G HA2 0.344 4.305 3.960 0.001 0.000 0.303 155 G HA3 0.344 4.305 3.960 0.001 0.000 0.303 155 G C -1.040 173.676 174.900 -0.306 0.000 1.032 155 G CA -0.654 44.370 45.100 -0.126 0.000 1.137 155 G HN 0.685 nan 8.290 nan 0.000 0.430 156 L N 3.450 124.241 121.223 -0.721 0.000 2.418 156 L HA 0.583 4.924 4.340 0.001 0.000 0.274 156 L C 0.625 177.313 176.870 -0.302 0.000 1.135 156 L CA -0.328 54.136 54.840 -0.627 0.000 0.870 156 L CB 0.828 42.366 42.059 -0.869 0.000 1.154 156 L HN 0.439 nan 8.230 nan 0.000 0.462 157 A N 4.684 127.282 122.820 -0.370 0.000 2.736 157 A HA 0.296 4.616 4.320 0.001 0.000 0.335 157 A C 0.107 177.569 177.584 -0.204 0.000 1.446 157 A CA -0.632 51.136 52.037 -0.448 0.000 1.028 157 A CB -0.758 17.690 19.000 -0.919 0.000 1.154 157 A HN 0.819 nan 8.150 nan 0.000 0.507 158 N N 1.684 120.303 118.700 -0.134 0.000 2.294 158 N HA 0.197 4.937 4.740 0.001 0.000 0.263 158 N C 1.489 176.969 175.510 -0.050 0.000 1.281 158 N CA 2.067 55.071 53.050 -0.075 0.000 0.846 158 N CB 0.294 38.734 38.487 -0.080 0.000 1.061 158 N HN 1.154 nan 8.380 nan 0.000 0.478 159 G N 2.478 111.265 108.800 -0.022 0.000 2.396 159 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 159 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 159 G C -0.040 174.867 174.900 0.013 0.000 1.069 159 G CA 0.459 45.551 45.100 -0.013 0.000 0.633 159 G HN 0.689 nan 8.290 nan 0.000 0.517 160 Q N 1.042 120.852 119.800 0.018 0.000 2.368 160 Q HA 0.321 4.661 4.340 0.001 0.000 0.237 160 Q C 0.249 176.348 176.000 0.164 0.000 0.987 160 Q CA -0.240 55.602 55.803 0.064 0.000 0.896 160 Q CB 0.537 29.284 28.738 0.016 0.000 1.241 160 Q HN 0.655 nan 8.270 nan 0.000 0.485 161 N N -0.457 118.347 118.700 0.172 0.000 2.513 161 N HA 0.407 5.147 4.740 0.001 0.000 0.274 161 N C -1.013 174.626 175.510 0.215 0.000 1.189 161 N CA -0.299 52.846 53.050 0.158 0.000 0.975 161 N CB 0.812 39.354 38.487 0.093 0.000 1.157 161 N HN 0.570 nan 8.380 nan 0.000 0.465 162 A N 1.519 124.360 122.820 0.035 0.000 2.335 162 A HA 0.277 4.598 4.320 0.001 0.000 0.304 162 A C -0.806 176.662 177.584 -0.193 0.000 1.118 162 A CA -0.645 51.275 52.037 -0.195 0.000 0.757 162 A CB 0.781 19.594 19.000 -0.312 0.000 1.188 162 A HN 0.646 nan 8.150 nan 0.000 0.460 163 E N 1.927 122.015 120.200 -0.187 0.000 2.081 163 E HA 0.415 4.766 4.350 0.001 0.000 0.276 163 E C -0.617 175.819 176.600 -0.273 0.000 0.950 163 E CA -0.350 55.944 56.400 -0.176 0.000 0.776 163 E CB 1.411 31.062 29.700 -0.082 0.000 1.094 163 E HN 0.680 nan 8.360 nan 0.000 0.402 164 I N 1.114 121.409 120.570 -0.458 0.000 2.750 164 I HA 0.617 4.788 4.170 0.001 0.000 0.308 164 I C -1.459 174.406 176.117 -0.420 0.000 1.016 164 I CA -1.103 59.898 61.300 -0.497 0.000 1.098 164 I CB 1.395 38.933 38.000 -0.769 0.000 1.279 164 I HN 0.331 nan 8.210 nan 0.000 0.454 165 L N 6.355 127.442 121.223 -0.226 0.000 2.528 165 L HA 0.663 5.004 4.340 0.001 0.000 0.267 165 L C -1.709 175.134 176.870 -0.045 0.000 0.961 165 L CA -0.141 54.624 54.840 -0.125 0.000 0.866 165 L CB 1.379 43.388 42.059 -0.082 0.000 1.248 165 L HN 0.680 nan 8.230 nan 0.000 0.404 166 I N 3.972 124.542 120.570 -0.001 0.000 2.441 166 I HA 0.735 4.906 4.170 0.001 0.000 0.295 166 I C -0.148 175.967 176.117 -0.003 0.000 0.994 166 I CA -0.267 61.071 61.300 0.063 0.000 1.144 166 I CB 2.241 40.360 38.000 0.200 0.000 1.314 166 I HN 0.751 nan 8.210 nan 0.000 0.445 167 T N 2.120 116.602 114.554 -0.120 0.000 2.933 167 T HA 0.494 4.845 4.350 0.001 0.000 0.305 167 T C -1.390 173.044 174.700 -0.443 0.000 1.092 167 T CA -0.742 61.173 62.100 -0.310 0.000 1.008 167 T CB 1.581 70.322 68.868 -0.212 0.000 1.102 167 T HN 0.407 nan 8.240 nan 0.000 0.469 168 Y N 3.154 122.879 120.300 -0.959 0.000 2.332 168 Y HA 0.569 5.119 4.550 0.001 0.000 0.326 168 Y C -0.610 174.981 175.900 -0.515 0.000 0.978 168 Y CA -1.253 56.358 58.100 -0.815 0.000 1.205 168 Y CB 1.305 39.016 38.460 -1.249 0.000 1.131 168 Y HN 0.834 nan 8.280 nan 0.000 0.462 169 N N 4.457 122.657 118.700 -0.833 0.000 2.415 169 N HA 0.263 5.004 4.740 0.001 0.000 0.246 169 N C 0.616 175.643 175.510 -0.805 0.000 1.078 169 N CA 0.580 53.260 53.050 -0.617 0.000 0.942 169 N CB 1.550 39.814 38.487 -0.373 0.000 1.140 169 N HN 0.853 nan 8.380 nan 0.000 0.501 170 A N 3.832 126.325 122.820 -0.544 0.000 2.019 170 A HA -0.056 4.265 4.320 0.001 0.000 0.219 170 A C 2.008 179.482 177.584 -0.183 0.000 1.164 170 A CA 1.712 53.570 52.037 -0.298 0.000 0.644 170 A CB -0.627 18.371 19.000 -0.003 0.000 0.805 170 A HN 0.725 nan 8.150 nan 0.000 0.449 171 A N -0.409 122.306 122.820 -0.174 0.000 1.930 171 A HA -0.057 4.263 4.320 0.001 0.000 0.217 171 A C 2.321 179.839 177.584 -0.110 0.000 1.175 171 A CA 2.302 54.273 52.037 -0.109 0.000 0.627 171 A CB -0.927 18.016 19.000 -0.095 0.000 0.815 171 A HN 0.776 nan 8.150 nan 0.000 0.443 172 T N -5.486 108.972 114.554 -0.162 0.000 3.022 172 T HA 0.234 4.585 4.350 0.001 0.000 0.250 172 T C 0.732 175.356 174.700 -0.126 0.000 1.060 172 T CA 0.942 62.967 62.100 -0.126 0.000 1.013 172 T CB -0.030 68.763 68.868 -0.126 0.000 0.982 172 T HN 0.557 nan 8.240 nan 0.000 0.508 173 S N 0.066 115.635 115.700 -0.218 0.000 3.476 173 S HA -0.129 4.341 4.470 0.001 0.000 0.309 173 S C -0.191 174.388 174.600 -0.035 0.000 1.222 173 S CA 0.404 58.537 58.200 -0.111 0.000 0.922 173 S CB -1.893 61.350 63.200 0.071 0.000 1.023 173 S HN 0.673 nan 8.310 nan 0.000 0.591 174 L N 1.552 122.652 121.223 -0.205 0.000 2.289 174 L HA 0.749 5.090 4.340 0.001 0.000 0.285 174 L C -0.377 176.462 176.870 -0.050 0.000 1.049 174 L CA -0.359 54.435 54.840 -0.076 0.000 0.804 174 L CB 1.204 43.207 42.059 -0.093 0.000 1.195 174 L HN 0.290 nan 8.230 nan 0.000 0.428 175 L N 6.297 127.596 121.223 0.126 0.000 2.296 175 L HA 0.727 5.068 4.340 0.001 0.000 0.286 175 L C -1.097 175.810 176.870 0.063 0.000 1.023 175 L CA -0.170 54.768 54.840 0.163 0.000 0.812 175 L CB 1.659 43.878 42.059 0.267 0.000 1.223 175 L HN 0.410 nan 8.230 nan 0.000 0.421 176 V N 4.058 123.978 119.914 0.011 0.000 2.735 176 V HA 0.962 5.083 4.120 0.001 0.000 0.310 176 V C -0.236 175.871 176.094 0.023 0.000 1.061 176 V CA -0.378 61.927 62.300 0.008 0.000 0.913 176 V CB 1.389 33.197 31.823 -0.026 0.000 1.005 176 V HN 0.974 nan 8.190 nan 0.000 0.428 177 A N 2.843 125.685 122.820 0.037 0.000 2.475 177 A HA 0.994 5.315 4.320 0.001 0.000 0.301 177 A C -0.480 177.131 177.584 0.045 0.000 1.059 177 A CA -0.468 51.600 52.037 0.052 0.000 0.710 177 A CB 2.121 21.164 19.000 0.071 0.000 1.288 177 A HN 1.327 nan 8.150 nan 0.000 0.408 178 S N -0.739 114.987 115.700 0.043 0.000 2.649 178 S HA 0.712 5.182 4.470 0.001 0.000 0.274 178 S C -0.524 174.079 174.600 0.005 0.000 1.176 178 S CA -0.089 58.136 58.200 0.042 0.000 0.988 178 S CB 0.256 63.465 63.200 0.015 0.000 1.071 178 S HN 2.173 nan 8.310 nan 0.000 0.478 179 L N 2.049 123.289 121.223 0.028 0.000 2.334 179 L HA 1.041 5.381 4.340 0.001 0.000 0.275 179 L C -0.268 176.604 176.870 0.003 0.000 1.036 179 L CA -1.020 53.751 54.840 -0.116 0.000 0.807 179 L CB 0.912 42.756 42.059 -0.358 0.000 1.231 179 L HN 0.868 nan 8.230 nan 0.000 0.438 180 V N 1.267 121.119 119.914 -0.102 0.000 2.711 180 V HA 0.388 4.509 4.120 0.001 0.000 0.304 180 V C -0.927 175.137 176.094 -0.051 0.000 1.097 180 V CA -0.593 61.702 62.300 -0.009 0.000 0.906 180 V CB 1.432 33.248 31.823 -0.011 0.000 1.015 180 V HN 1.016 nan 8.190 nan 0.000 0.427 181 H N 5.921 125.088 119.070 0.161 0.000 2.641 181 H HA 0.307 4.863 4.556 0.001 0.000 0.295 181 H C -1.860 173.523 175.328 0.091 0.000 1.070 181 H CA -1.744 54.387 56.048 0.138 0.000 1.257 181 H CB 1.947 31.828 29.762 0.199 0.000 1.393 181 H HN 0.417 nan 8.280 nan 0.000 0.464 182 P HA -0.155 nan 4.420 nan 0.000 0.217 182 P C 1.338 178.697 177.300 0.099 0.000 1.151 182 P CA 0.994 64.156 63.100 0.104 0.000 0.828 182 P CB 0.364 32.107 31.700 0.071 0.000 0.788 183 S N 0.471 116.238 115.700 0.111 0.000 2.392 183 S HA -0.181 4.289 4.470 0.001 0.000 0.232 183 S C 1.469 176.106 174.600 0.062 0.000 1.041 183 S CA 1.231 59.474 58.200 0.072 0.000 1.026 183 S CB -0.848 62.388 63.200 0.059 0.000 0.845 183 S HN 0.250 nan 8.310 nan 0.000 0.465 184 R N 0.364 120.918 120.500 0.090 0.000 2.577 184 R HA 0.329 4.670 4.340 0.001 0.000 0.344 184 R C -0.374 175.977 176.300 0.086 0.000 1.037 184 R CA -0.267 55.879 56.100 0.075 0.000 1.102 184 R CB 0.037 30.377 30.300 0.066 0.000 1.313 184 R HN 0.322 nan 8.270 nan 0.000 0.561 185 R N 1.332 121.883 120.500 0.085 0.000 3.484 185 R HA -0.159 4.182 4.340 0.001 0.000 0.260 185 R C -0.142 176.188 176.300 0.050 0.000 1.053 185 R CA 1.312 57.448 56.100 0.059 0.000 0.703 185 R CB -2.218 28.101 30.300 0.032 0.000 1.089 185 R HN 0.425 nan 8.270 nan 0.000 0.459 186 T N -2.219 112.398 114.554 0.105 0.000 2.902 186 T HA 0.647 4.998 4.350 0.001 0.000 0.283 186 T C 0.233 174.910 174.700 -0.037 0.000 1.009 186 T CA -0.227 61.905 62.100 0.054 0.000 1.051 186 T CB 2.228 71.260 68.868 0.274 0.000 0.999 186 T HN 0.260 nan 8.240 nan 0.000 0.474 187 S N 0.973 116.439 115.700 -0.391 0.000 2.546 187 S HA 0.750 5.221 4.470 0.001 0.000 0.274 187 S C -1.892 172.278 174.600 -0.716 0.000 1.121 187 S CA -1.006 56.997 58.200 -0.327 0.000 0.887 187 S CB 0.949 64.057 63.200 -0.153 0.000 1.094 187 S HN 0.802 nan 8.310 nan 0.000 0.474 188 Y N 0.252 120.585 120.300 0.054 0.000 2.544 188 Y HA 0.758 5.309 4.550 0.001 0.000 0.342 188 Y C -0.814 175.101 175.900 0.026 0.000 1.062 188 Y CA -1.275 56.862 58.100 0.062 0.000 1.023 188 Y CB 1.252 39.775 38.460 0.106 0.000 1.308 188 Y HN 0.840 nan 8.280 nan 0.000 0.457 189 I N 0.105 120.777 120.570 0.170 0.000 3.095 189 I HA 0.932 5.103 4.170 0.001 0.000 0.310 189 I C -1.098 175.072 176.117 0.089 0.000 1.196 189 I CA -1.547 59.810 61.300 0.095 0.000 0.985 189 I CB 1.987 40.016 38.000 0.049 0.000 1.250 189 I HN 0.281 nan 8.210 nan 0.000 0.446 190 V N 0.316 120.265 119.914 0.059 0.000 2.851 190 V HA 0.873 4.993 4.120 0.001 0.000 0.307 190 V C -0.564 175.555 176.094 0.042 0.000 1.129 190 V CA -0.567 61.765 62.300 0.052 0.000 0.932 190 V CB 1.324 33.173 31.823 0.043 0.000 1.024 190 V HN 0.969 nan 8.190 nan 0.000 0.426 191 S N 1.906 117.630 115.700 0.041 0.000 2.599 191 S HA 0.983 5.453 4.470 0.001 0.000 0.287 191 S C -1.011 173.616 174.600 0.045 0.000 1.105 191 S CA -0.733 57.488 58.200 0.035 0.000 0.899 191 S CB 2.742 65.954 63.200 0.019 0.000 1.100 191 S HN 0.920 nan 8.310 nan 0.000 0.482 192 E N 0.373 120.605 120.200 0.053 0.000 2.649 192 E HA 0.245 4.596 4.350 0.001 0.000 0.308 192 E C -1.429 175.222 176.600 0.085 0.000 1.017 192 E CA -0.270 56.169 56.400 0.064 0.000 0.848 192 E CB 1.240 30.984 29.700 0.073 0.000 1.240 192 E HN 0.621 nan 8.360 nan 0.000 0.421 193 R N 1.398 121.942 120.500 0.074 0.000 2.643 193 R HA 0.528 4.869 4.340 0.001 0.000 0.270 193 R C -0.610 175.769 176.300 0.132 0.000 1.061 193 R CA -0.148 56.007 56.100 0.092 0.000 1.107 193 R CB 0.718 31.054 30.300 0.059 0.000 0.999 193 R HN 0.271 nan 8.270 nan 0.000 0.460 194 V N 2.717 122.749 119.914 0.196 0.000 2.653 194 V HA 0.003 4.123 4.120 0.001 0.000 0.298 194 V C -0.817 175.391 176.094 0.190 0.000 1.097 194 V CA -0.866 61.543 62.300 0.182 0.000 0.908 194 V CB 1.824 33.754 31.823 0.178 0.000 1.024 194 V HN 0.679 nan 8.190 nan 0.000 0.435 195 D N 4.078 124.554 120.400 0.126 0.000 2.508 195 D HA 0.207 4.847 4.640 0.001 0.000 0.224 195 D C 1.199 177.542 176.300 0.072 0.000 1.171 195 D CA 0.134 54.194 54.000 0.100 0.000 1.006 195 D CB 0.444 41.281 40.800 0.062 0.000 1.073 195 D HN 0.551 nan 8.370 nan 0.000 0.513 196 I N 1.399 122.014 120.570 0.076 0.000 2.300 196 I HA -0.357 3.814 4.170 0.001 0.000 0.252 196 I C 1.946 178.066 176.117 0.005 0.000 1.119 196 I CA 1.568 62.885 61.300 0.028 0.000 1.384 196 I CB 0.076 38.052 38.000 -0.039 0.000 1.062 196 I HN 0.423 nan 8.210 nan 0.000 0.426 197 T N -2.528 111.941 114.554 -0.141 0.000 2.962 197 T HA -0.122 4.229 4.350 0.001 0.000 0.270 197 T C 1.536 176.131 174.700 -0.173 0.000 1.088 197 T CA 1.143 62.978 62.100 -0.442 0.000 1.127 197 T CB -0.404 68.151 68.868 -0.521 0.000 0.883 197 T HN 0.441 nan 8.240 nan 0.000 0.493 198 N N 0.344 119.021 118.700 -0.039 0.000 2.388 198 N HA 0.009 4.749 4.740 0.001 0.000 0.176 198 N C 1.422 176.983 175.510 0.085 0.000 1.062 198 N CA 0.465 53.533 53.050 0.031 0.000 0.895 198 N CB 0.307 38.823 38.487 0.048 0.000 1.018 198 N HN 0.411 nan 8.380 nan 0.000 0.456 199 E N 0.444 120.696 120.200 0.088 0.000 2.385 199 E HA 0.178 4.528 4.350 0.001 0.000 0.194 199 E C 0.592 177.238 176.600 0.078 0.000 1.013 199 E CA 0.337 56.789 56.400 0.088 0.000 0.866 199 E CB 0.909 30.664 29.700 0.090 0.000 0.832 199 E HN 0.302 nan 8.360 nan 0.000 0.500 200 L N 0.161 121.457 121.223 0.121 0.000 2.403 200 L HA 0.423 4.763 4.340 0.001 0.000 0.253 200 L C -2.609 174.394 176.870 0.222 0.000 1.045 200 L CA -2.449 52.471 54.840 0.132 0.000 0.845 200 L CB 2.331 44.457 42.059 0.111 0.000 1.447 200 L HN -0.258 nan 8.230 nan 0.000 0.411 201 P HA 0.155 nan 4.420 nan 0.000 0.276 201 P C 0.045 177.219 177.300 -0.210 0.000 1.261 201 P CA -0.384 62.748 63.100 0.054 0.000 0.800 201 P CB 0.791 32.494 31.700 0.005 0.000 1.066 202 E N -0.533 119.442 120.200 -0.376 0.000 2.110 202 E HA -0.149 4.202 4.350 0.001 0.000 0.193 202 E C -0.256 175.921 176.600 -0.705 0.000 0.988 202 E CA 1.291 57.145 56.400 -0.910 0.000 0.804 202 E CB -0.030 29.411 29.700 -0.432 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 Y N -0.572 119.558 120.300 -0.285 0.000 2.350 203 Y HA 0.311 4.861 4.550 0.001 0.000 0.338 203 Y C -0.005 175.789 175.900 -0.177 0.000 0.961 203 Y CA -1.021 56.958 58.100 -0.202 0.000 1.100 203 Y CB 1.759 40.126 38.460 -0.155 0.000 1.179 203 Y HN -0.227 nan 8.280 nan 0.000 0.454 204 V N -1.263 118.631 119.914 -0.033 0.000 3.156 204 V HA 0.787 4.908 4.120 0.001 0.000 0.311 204 V C -0.599 175.426 176.094 -0.114 0.000 1.208 204 V CA -0.993 61.249 62.300 -0.097 0.000 1.063 204 V CB 2.017 33.759 31.823 -0.134 0.000 1.098 204 V HN 0.571 nan 8.190 nan 0.000 0.452 205 S N 1.726 117.322 115.700 -0.174 0.000 2.473 205 S HA 0.761 5.231 4.470 0.001 0.000 0.307 205 S C -0.338 174.219 174.600 -0.072 0.000 1.094 205 S CA -0.560 57.543 58.200 -0.162 0.000 1.070 205 S CB 1.056 64.030 63.200 -0.377 0.000 1.019 205 S HN 0.944 nan 8.310 nan 0.000 0.480 206 I N 0.276 120.887 120.570 0.068 0.000 2.498 206 I HA 1.026 5.196 4.170 0.001 0.000 0.301 206 I C 0.432 176.721 176.117 0.287 0.000 0.984 206 I CA -0.567 60.751 61.300 0.031 0.000 1.204 206 I CB 1.425 39.398 38.000 -0.045 0.000 1.362 206 I HN 0.746 nan 8.210 nan 0.000 0.471 207 G N 3.703 112.320 108.800 -0.305 0.000 2.360 207 G HA2 0.414 4.375 3.960 0.001 0.000 0.276 207 G HA3 0.414 4.375 3.960 0.001 0.000 0.276 207 G C -1.790 172.308 174.900 -1.337 0.000 1.256 207 G CA -0.832 43.808 45.100 -0.767 0.000 0.890 207 G HN 0.584 nan 8.290 nan 0.000 0.486 208 F N -0.103 119.381 119.950 -0.776 0.000 2.598 208 F HA 0.874 5.401 4.527 0.001 0.000 0.327 208 F C 0.514 175.977 175.800 -0.563 0.000 1.057 208 F CA -0.869 56.783 58.000 -0.579 0.000 0.957 208 F CB 2.594 41.250 39.000 -0.574 0.000 1.278 208 F HN 0.544 nan 8.300 nan 0.000 0.484 209 S N 0.676 116.289 115.700 -0.145 0.000 2.566 209 S HA 0.854 5.324 4.470 0.001 0.000 0.273 209 S C -1.604 172.926 174.600 -0.116 0.000 1.157 209 S CA -0.317 57.791 58.200 -0.154 0.000 0.938 209 S CB 1.154 64.275 63.200 -0.132 0.000 1.087 209 S HN 1.096 nan 8.310 nan 0.000 0.474 210 A N 2.725 125.437 122.820 -0.180 0.000 2.549 210 A HA 0.924 5.245 4.320 0.001 0.000 0.297 210 A C -0.276 177.126 177.584 -0.303 0.000 1.061 210 A CA -0.534 51.305 52.037 -0.331 0.000 0.690 210 A CB 1.610 20.259 19.000 -0.585 0.000 1.287 210 A HN 1.125 nan 8.150 nan 0.000 0.402 211 T N -1.248 113.127 114.554 -0.298 0.000 2.864 211 T HA 0.908 5.259 4.350 0.001 0.000 0.289 211 T C -0.057 174.615 174.700 -0.046 0.000 1.082 211 T CA -0.079 61.950 62.100 -0.118 0.000 1.009 211 T CB 1.530 70.395 68.868 -0.006 0.000 1.234 211 T HN 1.478 nan 8.240 nan 0.000 0.526 212 T N -1.993 112.591 114.554 0.051 0.000 2.887 212 T HA 0.787 5.137 4.350 0.001 0.000 0.292 212 T C 0.661 175.425 174.700 0.106 0.000 1.087 212 T CA -0.609 61.565 62.100 0.124 0.000 1.009 212 T CB 1.181 70.131 68.868 0.136 0.000 1.203 212 T HN 1.036 nan 8.240 nan 0.000 0.518 213 G N -0.639 108.240 108.800 0.132 0.000 2.653 213 G HA2 0.479 4.439 3.960 0.001 0.000 0.265 213 G HA3 0.479 4.439 3.960 0.001 0.000 0.265 213 G C 0.381 175.350 174.900 0.115 0.000 1.237 213 G CA -0.789 44.385 45.100 0.123 0.000 0.946 213 G HN 0.758 nan 8.290 nan 0.000 0.522 214 L N -0.156 121.131 121.223 0.107 0.000 2.349 214 L HA 0.188 4.529 4.340 0.001 0.000 0.200 214 L C 1.875 178.807 176.870 0.103 0.000 1.064 214 L CA 0.407 55.302 54.840 0.091 0.000 0.821 214 L CB -0.697 41.407 42.059 0.074 0.000 1.027 214 L HN 0.532 nan 8.230 nan 0.000 0.476 219 T N -1.434 113.202 114.554 0.137 0.000 2.739 219 T HA 0.893 5.243 4.350 0.001 0.000 0.303 219 T C -0.944 173.791 174.700 0.058 0.000 1.389 219 T CA -0.918 61.250 62.100 0.113 0.000 1.001 219 T CB 3.425 72.339 68.868 0.076 0.000 1.436 219 T HN 0.420 nan 8.240 nan 0.000 0.500 220 E N -0.633 119.586 120.200 0.032 0.000 2.442 220 E HA 0.566 4.917 4.350 0.001 0.000 0.278 220 E C -1.290 175.198 176.600 -0.188 0.000 1.082 220 E CA -1.232 55.112 56.400 -0.093 0.000 0.861 220 E CB 0.989 30.601 29.700 -0.146 0.000 1.462 220 E HN 0.857 nan 8.360 nan 0.000 0.458 221 T N -1.337 113.051 114.554 -0.277 0.000 2.928 221 T HA 0.467 4.817 4.350 0.001 0.000 0.284 221 T C -0.447 173.940 174.700 -0.522 0.000 1.008 221 T CA -0.693 61.258 62.100 -0.248 0.000 1.057 221 T CB 0.864 69.651 68.868 -0.135 0.000 1.018 221 T HN 0.480 nan 8.240 nan 0.000 0.493 222 H N 1.833 120.867 119.070 -0.059 0.000 3.036 222 H HA 0.335 4.891 4.556 0.000 0.000 0.295 222 H C -1.172 174.055 175.328 -0.169 0.000 1.124 222 H CA -0.648 55.344 56.048 -0.092 0.000 1.507 222 H CB 0.867 30.580 29.762 -0.082 0.000 1.591 222 H HN 0.713 nan 8.280 nan 0.000 0.510 223 D N 3.176 123.502 120.400 -0.124 0.000 2.492 223 D HA 0.217 4.857 4.640 0.001 0.000 0.248 223 D C 0.171 176.304 176.300 -0.278 0.000 1.101 223 D CA -0.590 53.284 54.000 -0.209 0.000 0.840 223 D CB 3.441 44.148 40.800 -0.155 0.000 1.209 223 D HN 0.122 nan 8.370 nan 0.000 0.524 224 V N 2.628 122.253 119.914 -0.482 0.000 2.509 224 V HA 0.092 4.213 4.120 0.001 0.000 0.284 224 V C 0.935 176.800 176.094 -0.382 0.000 1.047 224 V CA -0.501 61.465 62.300 -0.555 0.000 0.952 224 V CB 1.699 32.880 31.823 -1.071 0.000 0.988 224 V HN 0.435 nan 8.190 nan 0.000 0.469 225 L N 3.215 124.412 121.223 -0.044 0.000 2.388 225 L HA 0.276 4.617 4.340 0.001 0.000 0.209 225 L C 0.992 178.174 176.870 0.520 0.000 1.061 225 L CA 1.030 55.970 54.840 0.167 0.000 0.834 225 L CB -0.023 42.106 42.059 0.117 0.000 1.029 225 L HN 0.917 nan 8.230 nan 0.000 0.473 226 S N -2.811 113.212 115.700 0.537 0.000 2.550 226 S HA 0.558 5.029 4.470 0.001 0.000 0.270 226 S C -1.907 173.139 174.600 0.743 0.000 1.145 226 S CA -0.692 57.832 58.200 0.540 0.000 0.852 226 S CB 2.133 65.526 63.200 0.322 0.000 1.119 226 S HN 0.084 nan 8.310 nan 0.000 0.465 227 W N 1.466 123.053 121.300 0.480 0.000 3.211 227 W HA 0.751 5.412 4.660 0.002 0.000 0.335 227 W C -1.404 175.472 176.519 0.595 0.000 1.113 227 W CA -0.477 57.258 57.345 0.650 0.000 1.235 227 W CB 1.840 31.822 29.460 0.870 0.000 1.365 227 W HN 0.818 nan 8.180 nan 0.000 0.476 228 S N 5.032 121.056 115.700 0.540 0.000 2.536 228 S HA 0.828 5.299 4.470 0.001 0.000 0.287 228 S C -1.868 172.643 174.600 -0.148 0.000 1.101 228 S CA -0.398 57.859 58.200 0.095 0.000 0.950 228 S CB 1.269 64.526 63.200 0.095 0.000 1.056 228 S HN 0.309 nan 8.310 nan 0.000 0.481 229 F N 1.712 121.163 119.950 -0.830 0.000 2.654 229 F HA 0.775 5.303 4.527 0.001 0.000 0.308 229 F C -1.380 174.046 175.800 -0.624 0.000 1.108 229 F CA -0.233 57.271 58.000 -0.827 0.000 0.957 229 F CB 1.483 39.637 39.000 -1.409 0.000 1.309 229 F HN 0.709 nan 8.300 nan 0.000 0.446 230 A N 2.902 124.921 122.820 -1.335 0.000 2.513 230 A HA 0.659 4.979 4.320 0.001 0.000 0.296 230 A C -1.547 175.621 177.584 -0.692 0.000 1.052 230 A CA -0.051 51.560 52.037 -0.709 0.000 0.714 230 A CB 1.362 20.145 19.000 -0.363 0.000 1.279 230 A HN 1.317 nan 8.150 nan 0.000 0.397 231 S N 1.822 117.407 115.700 -0.192 0.000 2.548 231 S HA 0.803 5.273 4.470 0.001 0.000 0.286 231 S C -1.035 173.615 174.600 0.083 0.000 1.098 231 S CA -0.570 57.675 58.200 0.075 0.000 0.930 231 S CB 1.888 65.270 63.200 0.305 0.000 1.070 231 S HN 0.860 nan 8.310 nan 0.000 0.480 232 K N 3.210 123.676 120.400 0.110 0.000 2.640 232 K HA 0.408 4.728 4.320 0.001 0.000 0.245 232 K C -1.986 174.671 176.600 0.095 0.000 0.962 232 K CA -0.680 55.651 56.287 0.074 0.000 0.896 232 K CB 1.187 33.708 32.500 0.035 0.000 1.147 232 K HN 0.646 nan 8.250 nan 0.000 0.445 233 L N 6.664 127.938 121.223 0.085 0.000 2.282 233 L HA 0.548 4.888 4.340 0.001 0.000 0.288 233 L C -2.401 174.504 176.870 0.058 0.000 1.033 233 L CA -1.846 53.043 54.840 0.081 0.000 0.807 233 L CB 0.973 43.071 42.059 0.065 0.000 1.209 233 L HN 0.510 nan 8.230 nan 0.000 0.423 234 P HA 0.366 nan 4.420 nan 0.000 0.293 234 P C -1.311 176.014 177.300 0.041 0.000 1.304 234 P CA -0.428 62.697 63.100 0.043 0.000 0.767 234 P CB 1.000 32.723 31.700 0.039 0.000 1.247 235 D N 0.000 120.420 120.400 0.033 0.000 6.856 235 D HA 0.000 4.641 4.640 0.001 0.000 0.175 235 D CA 0.000 54.019 54.000 0.032 0.000 0.868 235 D CB 0.000 40.816 40.800 0.026 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683