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 1hyh_1_A DATA FIRST_RESID 21 DATA SEQUENCE ARKIGIIGLG NVGAAVAHGL IAQGVADDYV FIDANEAKVK ADQIDFQDAM DATA SEQUENCE ANLEAHGNIV INDWAALADA DVVISTLGNI KLQQXXXXXX XFAELKFTSS DATA SEQUENCE MVQSVGTNLK ESGFHGVLVV ISNPVDVITA LFQHVTGFPA HKVIGTGTLL DATA SEQUENCE DTARMQRAVG EAFDLDPRSV SGYNLGEHGN SQFVAWSTVR VMGQPIVTLX DATA SEQUENCE XXXXIDLAAI EEEARKGGFT VLNGKGYTSY GVATSAIRIA KAVMADAHAE DATA SEQUENCE LVVSNRRDDM GMYLSYPAII GRDGVLAETT LDLTTDEQEK LLQSRDYIQQ DATA SEQUENCE RFDEIVDTL 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.554 177.584 -0.050 0.000 1.274 21 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 21 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 22 R N 0.430 120.886 120.500 -0.074 0.000 2.368 22 R HA 0.604 4.950 4.340 0.010 0.000 0.302 22 R C -0.451 175.755 176.300 -0.157 0.000 1.002 22 R CA -0.434 55.607 56.100 -0.097 0.000 0.929 22 R CB 1.560 31.802 30.300 -0.097 0.000 1.073 22 R HN 0.623 nan 8.270 nan 0.000 0.464 23 K N 4.120 124.437 120.400 -0.139 0.000 2.507 23 K HA 0.408 4.734 4.320 0.010 0.000 0.251 23 K C -1.351 175.171 176.600 -0.129 0.000 0.943 23 K CA -0.479 55.707 56.287 -0.168 0.000 0.794 23 K CB 1.182 33.620 32.500 -0.102 0.000 1.188 23 K HN 0.491 nan 8.250 nan 0.000 0.428 24 I N 2.642 123.110 120.570 -0.171 0.000 2.465 24 I HA 0.394 4.570 4.170 0.010 0.000 0.291 24 I C 0.150 176.270 176.117 0.004 0.000 1.014 24 I CA -0.983 60.283 61.300 -0.055 0.000 1.093 24 I CB 2.261 40.261 38.000 -0.001 0.000 1.267 24 I HN 0.744 nan 8.210 nan 0.000 0.431 25 G N 6.568 115.355 108.800 -0.021 0.000 2.379 25 G HA2 0.777 4.743 3.960 0.010 0.000 0.327 25 G HA3 0.777 4.743 3.960 0.010 0.000 0.327 25 G C -0.852 174.039 174.900 -0.015 0.000 1.145 25 G CA -0.410 44.670 45.100 -0.034 0.000 0.905 25 G HN 0.480 nan 8.290 nan 0.000 0.466 26 I N 2.383 122.976 120.570 0.038 0.000 2.439 26 I HA 0.316 4.491 4.170 0.010 0.000 0.285 26 I C -0.502 175.579 176.117 -0.060 0.000 1.021 26 I CA -0.552 60.739 61.300 -0.016 0.000 1.091 26 I CB 2.097 40.072 38.000 -0.042 0.000 1.242 26 I HN 0.223 nan 8.210 nan 0.000 0.439 27 I N 5.858 126.384 120.570 -0.074 0.000 2.307 27 I HA 0.539 4.715 4.170 0.010 0.000 0.289 27 I C 0.506 176.609 176.117 -0.024 0.000 1.021 27 I CA -0.335 60.930 61.300 -0.057 0.000 1.224 27 I CB 1.243 39.239 38.000 -0.006 0.000 1.376 27 I HN 0.860 nan 8.210 nan 0.000 0.470 28 G N 6.763 115.542 108.800 -0.035 0.000 2.826 28 G HA2 -0.117 3.849 3.960 0.010 0.000 0.623 28 G HA3 -0.117 3.849 3.960 0.010 0.000 0.623 28 G C -0.756 174.092 174.900 -0.086 0.000 1.127 28 G CA -0.973 44.113 45.100 -0.023 0.000 1.165 28 G HN 0.410 nan 8.290 nan 0.000 0.504 29 L N 2.834 123.988 121.223 -0.114 0.000 2.598 29 L HA 0.446 4.792 4.340 0.010 0.000 0.241 29 L C 1.361 178.145 176.870 -0.143 0.000 1.244 29 L CA 1.166 55.897 54.840 -0.182 0.000 1.198 29 L CB -0.262 41.657 42.059 -0.233 0.000 1.448 29 L HN 0.699 nan 8.230 nan 0.000 0.406 30 G N 0.451 109.171 108.800 -0.134 0.000 2.849 30 G HA2 0.145 4.111 3.960 0.010 0.000 0.174 30 G HA3 0.145 4.111 3.960 0.010 0.000 0.174 30 G C 0.953 175.737 174.900 -0.193 0.000 1.370 30 G CA -0.301 44.710 45.100 -0.148 0.000 1.040 30 G HN 0.340 nan 8.290 nan 0.000 0.582 31 N N -0.639 117.906 118.700 -0.258 0.000 2.069 31 N HA -0.144 4.602 4.740 0.010 0.000 0.191 31 N C 2.322 177.696 175.510 -0.227 0.000 1.031 31 N CA 1.401 54.233 53.050 -0.364 0.000 0.852 31 N CB -0.354 37.749 38.487 -0.640 0.000 1.018 31 N HN 0.155 nan 8.380 nan 0.000 0.423 32 V N 0.919 120.740 119.914 -0.155 0.000 2.302 32 V HA -0.057 4.069 4.120 0.010 0.000 0.243 32 V C 2.573 178.610 176.094 -0.094 0.000 1.036 32 V CA 1.924 64.164 62.300 -0.100 0.000 1.020 32 V CB -1.237 30.548 31.823 -0.064 0.000 0.657 32 V HN 0.307 nan 8.190 nan 0.000 0.453 33 G N -0.127 108.606 108.800 -0.111 0.000 2.440 33 G HA2 -0.230 3.736 3.960 0.010 0.000 0.218 33 G HA3 -0.230 3.736 3.960 0.010 0.000 0.218 33 G C 1.709 176.505 174.900 -0.174 0.000 1.154 33 G CA 1.131 46.148 45.100 -0.138 0.000 0.767 33 G HN 0.609 nan 8.290 nan 0.000 0.552 34 A N 0.806 123.531 122.820 -0.158 0.000 2.015 34 A HA 0.408 4.734 4.320 0.010 0.000 0.219 34 A C 2.719 180.325 177.584 0.036 0.000 1.163 34 A CA 1.915 53.895 52.037 -0.095 0.000 0.646 34 A CB -0.479 18.454 19.000 -0.111 0.000 0.806 34 A HN 0.697 nan 8.150 nan 0.000 0.448 35 A N -0.597 122.233 122.820 0.017 0.000 1.929 35 A HA 0.114 4.440 4.320 0.010 0.000 0.216 35 A C 2.165 179.808 177.584 0.098 0.000 1.176 35 A CA 1.429 53.532 52.037 0.109 0.000 0.628 35 A CB -0.697 18.329 19.000 0.044 0.000 0.816 35 A HN 0.300 nan 8.150 nan 0.000 0.444 36 V N 0.029 119.954 119.914 0.019 0.000 2.261 36 V HA -0.268 3.858 4.120 0.010 0.000 0.246 36 V C 3.085 179.176 176.094 -0.005 0.000 1.047 36 V CA 2.031 64.334 62.300 0.005 0.000 1.015 36 V CB -1.236 30.572 31.823 -0.025 0.000 0.642 36 V HN 0.599 nan 8.190 nan 0.000 0.446 37 A N -1.157 121.619 122.820 -0.073 0.000 1.883 37 A HA -0.312 4.014 4.320 0.010 0.000 0.217 37 A C 2.209 179.711 177.584 -0.136 0.000 1.186 37 A CA 2.225 54.138 52.037 -0.207 0.000 0.624 37 A CB -0.997 17.748 19.000 -0.424 0.000 0.822 37 A HN 0.750 nan 8.150 nan 0.000 0.444 38 H N -0.997 118.095 119.070 0.038 0.000 2.389 38 H HA -0.081 4.485 4.556 0.018 0.000 0.299 38 H C 2.261 177.630 175.328 0.068 0.000 1.081 38 H CA 0.842 56.992 56.048 0.171 0.000 1.345 38 H CB -0.108 29.827 29.762 0.288 0.000 1.393 38 H HN 0.479 nan 8.280 nan 0.000 0.520 39 G N 0.739 109.556 108.800 0.029 0.000 2.418 39 G HA2 -0.204 3.762 3.960 0.010 0.000 0.217 39 G HA3 -0.204 3.762 3.960 0.010 0.000 0.217 39 G C 1.766 176.659 174.900 -0.011 0.000 1.158 39 G CA 0.645 45.720 45.100 -0.042 0.000 0.771 39 G HN 0.285 nan 8.290 nan 0.000 0.545 40 L N -0.111 121.122 121.223 0.018 0.000 2.023 40 L HA 0.082 4.428 4.340 0.010 0.000 0.205 40 L C 2.820 179.729 176.870 0.065 0.000 1.073 40 L CA 0.663 55.549 54.840 0.076 0.000 0.745 40 L CB -0.330 41.839 42.059 0.183 0.000 0.900 40 L HN 0.144 nan 8.230 nan 0.000 0.435 41 I N -0.068 120.458 120.570 -0.073 0.000 2.286 41 I HA -0.267 3.909 4.170 0.010 0.000 0.248 41 I C 2.731 178.873 176.117 0.040 0.000 1.115 41 I CA 1.040 62.292 61.300 -0.080 0.000 1.392 41 I CB -0.362 37.432 38.000 -0.342 0.000 1.065 41 I HN 0.206 nan 8.210 nan 0.000 0.418 42 A N 0.141 122.994 122.820 0.055 0.000 1.972 42 A HA -0.227 4.098 4.320 0.010 0.000 0.219 42 A C 2.137 179.735 177.584 0.023 0.000 1.169 42 A CA 1.478 53.538 52.037 0.037 0.000 0.635 42 A CB -0.412 18.531 19.000 -0.095 0.000 0.810 42 A HN 0.536 nan 8.150 nan 0.000 0.446 43 Q N -1.609 118.203 119.800 0.020 0.000 2.356 43 Q HA 0.312 4.658 4.340 0.010 0.000 0.205 43 Q C 0.860 176.887 176.000 0.045 0.000 0.901 43 Q CA 0.238 56.056 55.803 0.025 0.000 0.938 43 Q CB 0.288 29.037 28.738 0.018 0.000 1.081 43 Q HN 0.806 nan 8.270 nan 0.000 0.517 44 G N 1.124 109.965 108.800 0.068 0.000 2.272 44 G HA2 -0.248 3.718 3.960 0.010 0.000 0.280 44 G HA3 -0.248 3.718 3.960 0.010 0.000 0.280 44 G C 0.581 175.525 174.900 0.073 0.000 1.067 44 G CA 0.298 45.447 45.100 0.082 0.000 0.902 44 G HN 0.253 nan 8.290 nan 0.000 0.500 45 V N -0.382 119.587 119.914 0.091 0.000 2.323 45 V HA 0.304 4.430 4.120 0.010 0.000 0.244 45 V C 2.092 178.188 176.094 0.003 0.000 1.041 45 V CA 2.481 64.813 62.300 0.054 0.000 1.025 45 V CB -0.515 31.348 31.823 0.066 0.000 0.656 45 V HN 1.258 nan 8.190 nan 0.000 0.451 46 A N -0.617 122.179 122.820 -0.041 0.000 2.288 46 A HA 0.445 4.771 4.320 0.010 0.000 0.328 46 A C 0.608 178.021 177.584 -0.285 0.000 1.123 46 A CA -0.313 51.561 52.037 -0.271 0.000 0.861 46 A CB 0.785 19.394 19.000 -0.652 0.000 1.272 46 A HN 0.285 nan 8.150 nan 0.000 0.490 47 D N -0.563 119.663 120.400 -0.290 0.000 2.338 47 D HA 0.069 4.715 4.640 0.010 0.000 0.224 47 D C -0.681 175.478 176.300 -0.234 0.000 0.967 47 D CA 0.901 54.804 54.000 -0.162 0.000 0.896 47 D CB 0.316 41.069 40.800 -0.078 0.000 1.028 47 D HN 0.545 nan 8.370 nan 0.000 0.493 48 D N -0.109 120.074 120.400 -0.361 0.000 2.505 48 D HA 0.314 4.960 4.640 0.010 0.000 0.249 48 D C -0.863 175.143 176.300 -0.490 0.000 1.082 48 D CA -0.350 53.470 54.000 -0.300 0.000 0.839 48 D CB 1.738 42.442 40.800 -0.159 0.000 1.317 48 D HN -0.033 nan 8.370 nan 0.000 0.497 49 Y N -0.279 119.915 120.300 -0.177 0.000 2.499 49 Y HA 0.497 5.047 4.550 -0.001 0.000 0.347 49 Y C -0.018 175.727 175.900 -0.258 0.000 0.987 49 Y CA -1.056 56.926 58.100 -0.196 0.000 1.044 49 Y CB 2.100 40.393 38.460 -0.277 0.000 1.245 49 Y HN -0.001 nan 8.280 nan 0.000 0.461 50 V N 4.157 124.078 119.914 0.011 0.000 2.407 50 V HA 0.383 4.509 4.120 0.010 0.000 0.291 50 V C -1.055 175.111 176.094 0.120 0.000 1.018 50 V CA -0.862 61.408 62.300 -0.050 0.000 0.842 50 V CB 0.863 32.641 31.823 -0.075 0.000 0.996 50 V HN 0.450 nan 8.190 nan 0.000 0.426 51 F N 5.123 125.021 119.950 -0.088 0.000 2.420 51 F HA 0.653 5.183 4.527 0.005 0.000 0.342 51 F C 0.184 175.888 175.800 -0.159 0.000 1.113 51 F CA -1.745 56.196 58.000 -0.099 0.000 1.059 51 F CB 1.402 40.367 39.000 -0.058 0.000 1.128 51 F HN 0.234 nan 8.300 nan 0.000 0.475 52 I N 3.368 123.929 120.570 -0.016 0.000 2.466 52 I HA 0.350 4.526 4.170 0.010 0.000 0.289 52 I C -0.946 175.114 176.117 -0.095 0.000 1.026 52 I CA -0.464 60.731 61.300 -0.175 0.000 1.078 52 I CB 2.238 39.959 38.000 -0.465 0.000 1.249 52 I HN 0.414 nan 8.210 nan 0.000 0.429 53 D N 3.633 123.999 120.400 -0.057 0.000 2.837 53 D HA 0.386 5.032 4.640 0.010 0.000 0.220 53 D C 0.277 176.589 176.300 0.020 0.000 1.236 53 D CA -0.363 53.631 54.000 -0.009 0.000 0.838 53 D CB 2.670 43.465 40.800 -0.009 0.000 1.647 53 D HN 0.553 nan 8.370 nan 0.000 0.486 54 A N 3.177 126.029 122.820 0.053 0.000 1.969 54 A HA -0.121 4.205 4.320 0.010 0.000 0.218 54 A C 1.093 178.707 177.584 0.050 0.000 1.169 54 A CA 0.889 52.967 52.037 0.068 0.000 0.635 54 A CB -0.298 18.756 19.000 0.088 0.000 0.810 54 A HN 0.453 nan 8.150 nan 0.000 0.445 55 N N 0.823 119.547 118.700 0.040 0.000 2.415 55 N HA 0.068 4.814 4.740 0.010 0.000 0.250 55 N C 0.672 176.193 175.510 0.019 0.000 1.127 55 N CA 0.007 53.074 53.050 0.027 0.000 0.945 55 N CB 0.349 38.846 38.487 0.018 0.000 1.196 55 N HN 0.369 nan 8.380 nan 0.000 0.499 56 E N 2.510 122.722 120.200 0.021 0.000 2.051 56 E HA -0.192 4.164 4.350 0.010 0.000 0.192 56 E C 1.359 177.967 176.600 0.014 0.000 0.991 56 E CA 1.484 57.895 56.400 0.018 0.000 0.799 56 E CB -0.140 29.571 29.700 0.019 0.000 0.748 56 E HN 0.752 nan 8.360 nan 0.000 0.449 57 A N 1.781 124.607 122.820 0.010 0.000 1.933 57 A HA -0.197 4.128 4.320 0.010 0.000 0.218 57 A C 2.119 179.703 177.584 0.000 0.000 1.175 57 A CA 1.359 53.398 52.037 0.004 0.000 0.628 57 A CB -0.272 18.729 19.000 0.000 0.000 0.814 57 A HN -0.036 nan 8.150 nan 0.000 0.444 58 K N -0.130 120.267 120.400 -0.004 0.000 2.002 58 K HA -0.070 4.256 4.320 0.010 0.000 0.209 58 K C 1.995 178.594 176.600 -0.001 0.000 1.048 58 K CA 1.611 57.889 56.287 -0.015 0.000 0.930 58 K CB -1.046 31.439 32.500 -0.025 0.000 0.714 58 K HN 0.242 nan 8.250 nan 0.000 0.438 59 V N 1.490 121.414 119.914 0.017 0.000 2.407 59 V HA -0.208 3.918 4.120 0.010 0.000 0.248 59 V C 2.350 178.502 176.094 0.097 0.000 1.055 59 V CA 2.146 64.483 62.300 0.062 0.000 1.049 59 V CB -0.266 31.594 31.823 0.061 0.000 0.662 59 V HN 0.292 nan 8.190 nan 0.000 0.455 60 K N 1.127 121.560 120.400 0.054 0.000 2.148 60 K HA 0.036 4.362 4.320 0.010 0.000 0.204 60 K C 1.962 178.586 176.600 0.038 0.000 1.050 60 K CA 1.873 58.187 56.287 0.046 0.000 0.942 60 K CB -0.824 31.690 32.500 0.023 0.000 0.724 60 K HN 0.468 nan 8.250 nan 0.000 0.446 61 A N 0.957 123.788 122.820 0.018 0.000 1.902 61 A HA -0.147 4.179 4.320 0.010 0.000 0.217 61 A C 1.833 179.407 177.584 -0.016 0.000 1.181 61 A CA 1.948 53.979 52.037 -0.010 0.000 0.623 61 A CB -0.652 18.328 19.000 -0.032 0.000 0.818 61 A HN 0.399 nan 8.150 nan 0.000 0.443 62 D N -0.981 119.429 120.400 0.017 0.000 2.144 62 D HA -0.148 4.498 4.640 0.010 0.000 0.200 62 D C 2.087 178.531 176.300 0.240 0.000 0.978 62 D CA 1.407 55.430 54.000 0.038 0.000 0.833 62 D CB -0.307 40.545 40.800 0.088 0.000 0.961 62 D HN 0.717 nan 8.370 nan 0.000 0.470 63 Q N 0.297 120.262 119.800 0.276 0.000 2.020 63 Q HA -0.155 4.191 4.340 0.010 0.000 0.202 63 Q C 2.136 178.212 176.000 0.128 0.000 0.982 63 Q CA 1.121 57.058 55.803 0.225 0.000 0.838 63 Q CB 0.038 28.834 28.738 0.096 0.000 0.899 63 Q HN 0.139 nan 8.270 nan 0.000 0.423 64 I N 1.506 122.112 120.570 0.060 0.000 2.179 64 I HA -0.240 3.935 4.170 0.010 0.000 0.242 64 I C 2.140 178.256 176.117 -0.001 0.000 1.088 64 I CA 1.515 62.827 61.300 0.022 0.000 1.357 64 I CB -1.418 36.583 38.000 0.001 0.000 1.051 64 I HN 0.362 nan 8.210 nan 0.000 0.409 65 D N 0.702 121.070 120.400 -0.054 0.000 2.144 65 D HA -0.209 4.437 4.640 0.010 0.000 0.199 65 D C 2.132 178.335 176.300 -0.162 0.000 0.984 65 D CA 1.309 55.217 54.000 -0.153 0.000 0.834 65 D CB -0.088 40.553 40.800 -0.264 0.000 0.955 65 D HN 0.178 nan 8.370 nan 0.000 0.465 66 F N 0.851 120.780 119.950 -0.034 0.000 2.206 66 F HA 0.011 4.543 4.527 0.009 0.000 0.298 66 F C 2.595 178.363 175.800 -0.055 0.000 1.090 66 F CA 0.872 58.843 58.000 -0.047 0.000 1.323 66 F CB -0.458 38.531 39.000 -0.019 0.000 1.028 66 F HN 0.030 nan 8.300 nan 0.000 0.492 67 Q N -0.316 119.565 119.800 0.134 0.000 2.291 67 Q HA -0.166 4.180 4.340 0.010 0.000 0.205 67 Q C 1.315 177.340 176.000 0.041 0.000 0.970 67 Q CA 1.234 57.071 55.803 0.057 0.000 0.876 67 Q CB -0.173 28.584 28.738 0.031 0.000 0.935 67 Q HN 0.336 nan 8.270 nan 0.000 0.455 68 D N 0.182 120.597 120.400 0.026 0.000 2.277 68 D HA -0.034 4.612 4.640 0.010 0.000 0.208 68 D C 1.514 177.823 176.300 0.015 0.000 0.962 68 D CA 0.831 54.837 54.000 0.009 0.000 0.865 68 D CB 0.105 40.894 40.800 -0.017 0.000 0.939 68 D HN 0.236 nan 8.370 nan 0.000 0.510 69 A N 0.494 123.332 122.820 0.031 0.000 2.016 69 A HA -0.050 4.276 4.320 0.010 0.000 0.217 69 A C 2.064 179.684 177.584 0.061 0.000 1.162 69 A CA 0.536 52.600 52.037 0.046 0.000 0.662 69 A CB -0.221 18.826 19.000 0.079 0.000 0.812 69 A HN 0.029 nan 8.150 nan 0.000 0.450 70 M N 0.101 119.737 119.600 0.061 0.000 2.082 70 M HA -0.216 4.270 4.480 0.010 0.000 0.258 70 M C 2.427 178.767 176.300 0.068 0.000 1.069 70 M CA 1.744 57.079 55.300 0.058 0.000 1.102 70 M CB -1.528 31.099 32.600 0.044 0.000 1.336 70 M HN 0.491 nan 8.290 nan 0.000 0.404 71 A N 0.090 122.945 122.820 0.058 0.000 2.076 71 A HA -0.146 4.180 4.320 0.010 0.000 0.220 71 A C 1.741 179.354 177.584 0.047 0.000 1.160 71 A CA 1.554 53.623 52.037 0.052 0.000 0.653 71 A CB -0.559 18.464 19.000 0.038 0.000 0.801 71 A HN 0.572 nan 8.150 nan 0.000 0.455 72 N N -0.853 117.874 118.700 0.046 0.000 2.203 72 N HA 0.262 5.008 4.740 0.010 0.000 0.207 72 N C -0.176 175.364 175.510 0.051 0.000 1.130 72 N CA 0.057 53.133 53.050 0.042 0.000 0.861 72 N CB 0.371 38.879 38.487 0.034 0.000 1.005 72 N HN 0.389 nan 8.380 nan 0.000 0.507 73 L N 0.431 121.691 121.223 0.061 0.000 2.416 73 L HA 0.221 4.567 4.340 0.010 0.000 0.262 73 L C 1.442 178.350 176.870 0.063 0.000 1.093 73 L CA -0.344 54.536 54.840 0.068 0.000 0.801 73 L CB 1.273 43.378 42.059 0.076 0.000 1.191 73 L HN -0.113 nan 8.230 nan 0.000 0.459 74 E N 0.646 120.881 120.200 0.059 0.000 2.170 74 E HA 0.109 4.465 4.350 0.010 0.000 0.191 74 E C -0.111 176.527 176.600 0.063 0.000 0.981 74 E CA 0.418 56.850 56.400 0.053 0.000 0.830 74 E CB 0.373 30.099 29.700 0.043 0.000 0.775 74 E HN 0.616 nan 8.360 nan 0.000 0.470 75 A N 0.020 122.883 122.820 0.073 0.000 2.356 75 A HA 0.515 4.841 4.320 0.010 0.000 0.323 75 A C -1.289 176.364 177.584 0.116 0.000 1.119 75 A CA -0.569 51.521 52.037 0.089 0.000 0.790 75 A CB 0.750 19.794 19.000 0.074 0.000 1.273 75 A HN 0.238 nan 8.150 nan 0.000 0.452 76 H N -0.019 119.077 119.070 0.043 0.000 2.483 76 H HA 0.653 5.213 4.556 0.007 0.000 0.338 76 H C 0.183 175.550 175.328 0.066 0.000 1.152 76 H CA 0.626 56.702 56.048 0.046 0.000 1.264 76 H CB 1.557 31.335 29.762 0.028 0.000 1.510 76 H HN 0.897 nan 8.280 nan 0.000 0.530 77 G N 3.134 111.575 108.800 -0.598 0.000 2.706 77 G HA2 0.216 4.182 3.960 0.010 0.000 0.297 77 G HA3 0.216 4.182 3.960 0.010 0.000 0.297 77 G C -1.509 173.160 174.900 -0.385 0.000 1.403 77 G CA -1.000 43.977 45.100 -0.205 0.000 0.954 77 G HN 0.707 nan 8.290 nan 0.000 0.500 78 N N 0.281 118.917 118.700 -0.107 0.000 2.443 78 N HA 0.573 5.319 4.740 0.010 0.000 0.295 78 N C -0.877 174.593 175.510 -0.065 0.000 1.076 78 N CA -0.274 52.740 53.050 -0.061 0.000 0.919 78 N CB 2.474 40.975 38.487 0.025 0.000 1.176 78 N HN 0.334 nan 8.380 nan 0.000 0.487 79 I N 1.297 121.782 120.570 -0.141 0.000 2.466 79 I HA 0.320 4.496 4.170 0.010 0.000 0.289 79 I C -0.122 175.851 176.117 -0.239 0.000 1.026 79 I CA -1.044 60.082 61.300 -0.289 0.000 1.078 79 I CB 1.980 39.688 38.000 -0.486 0.000 1.249 79 I HN 0.180 nan 8.210 nan 0.000 0.429 80 V N 5.244 125.016 119.914 -0.236 0.000 2.864 80 V HA 0.751 4.877 4.120 0.010 0.000 0.314 80 V C -0.429 175.570 176.094 -0.158 0.000 1.073 80 V CA -0.709 61.501 62.300 -0.150 0.000 0.956 80 V CB 2.085 33.852 31.823 -0.094 0.000 1.023 80 V HN 0.683 nan 8.190 nan 0.000 0.435 81 I N -0.397 120.116 120.570 -0.095 0.000 2.740 81 I HA 0.683 4.859 4.170 0.010 0.000 0.303 81 I C -0.076 175.990 176.117 -0.085 0.000 1.044 81 I CA -0.828 60.435 61.300 -0.061 0.000 1.064 81 I CB 2.015 40.012 38.000 -0.004 0.000 1.249 81 I HN 0.692 nan 8.210 nan 0.000 0.433 82 N N 2.489 121.111 118.700 -0.130 0.000 2.689 82 N HA -0.240 4.506 4.740 0.010 0.000 0.263 82 N C -0.972 174.418 175.510 -0.199 0.000 0.987 82 N CA 1.146 54.070 53.050 -0.209 0.000 0.782 82 N CB -1.161 37.266 38.487 -0.100 0.000 0.903 82 N HN 0.786 nan 8.380 nan 0.000 0.547 83 D N -1.190 119.069 120.400 -0.236 0.000 2.389 83 D HA 0.249 4.895 4.640 0.010 0.000 0.256 83 D C 0.655 176.894 176.300 -0.101 0.000 1.239 83 D CA -0.589 53.347 54.000 -0.107 0.000 0.925 83 D CB -0.024 40.745 40.800 -0.052 0.000 1.145 83 D HN 0.207 nan 8.370 nan 0.000 0.542 84 W N 2.869 124.182 121.300 0.022 0.000 2.363 84 W HA -0.096 4.571 4.660 0.012 0.000 0.296 84 W C 2.325 178.863 176.519 0.032 0.000 1.212 84 W CA 1.025 58.384 57.345 0.023 0.000 1.260 84 W CB -0.095 29.384 29.460 0.031 0.000 1.131 84 W HN 0.567 nan 8.180 nan 0.000 0.530 85 A N 0.384 123.356 122.820 0.254 0.000 2.019 85 A HA -0.043 4.283 4.320 0.010 0.000 0.219 85 A C 2.013 179.668 177.584 0.118 0.000 1.164 85 A CA 1.825 53.963 52.037 0.169 0.000 0.644 85 A CB -1.080 17.995 19.000 0.126 0.000 0.805 85 A HN 0.204 nan 8.150 nan 0.000 0.449 86 A N -0.580 122.285 122.820 0.076 0.000 2.172 86 A HA 0.127 4.453 4.320 0.010 0.000 0.216 86 A C 1.872 179.478 177.584 0.037 0.000 1.154 86 A CA 0.936 52.993 52.037 0.033 0.000 0.701 86 A CB -0.431 18.561 19.000 -0.013 0.000 0.789 86 A HN 0.482 nan 8.150 nan 0.000 0.465 87 L N -1.261 120.006 121.223 0.073 0.000 2.492 87 L HA -0.047 4.299 4.340 0.010 0.000 0.223 87 L C 2.873 179.851 176.870 0.179 0.000 1.132 87 L CA 0.528 55.416 54.840 0.079 0.000 0.850 87 L CB -0.505 41.596 42.059 0.070 0.000 0.966 87 L HN 0.457 nan 8.230 nan 0.000 0.454 88 A N 1.199 124.119 122.820 0.167 0.000 1.927 88 A HA -0.251 4.075 4.320 0.010 0.000 0.220 88 A C 1.548 179.171 177.584 0.065 0.000 1.185 88 A CA 2.275 54.409 52.037 0.162 0.000 0.639 88 A CB -0.446 18.638 19.000 0.139 0.000 0.820 88 A HN 0.609 nan 8.150 nan 0.000 0.451 89 D N -0.975 119.450 120.400 0.042 0.000 2.559 89 D HA 0.479 5.125 4.640 0.010 0.000 0.234 89 D C 0.229 176.511 176.300 -0.029 0.000 1.226 89 D CA 0.345 54.330 54.000 -0.025 0.000 0.830 89 D CB -0.513 40.297 40.800 0.017 0.000 1.028 89 D HN 0.379 nan 8.370 nan 0.000 0.492 90 A N 0.385 123.233 122.820 0.046 0.000 2.371 90 A HA 0.289 4.615 4.320 0.010 0.000 0.257 90 A C 0.470 178.101 177.584 0.078 0.000 1.089 90 A CA -0.343 51.736 52.037 0.071 0.000 0.794 90 A CB 0.599 19.660 19.000 0.100 0.000 1.029 90 A HN -0.012 nan 8.150 nan 0.000 0.488 91 D N -0.064 120.355 120.400 0.032 0.000 2.120 91 D HA 0.141 4.787 4.640 0.010 0.000 0.202 91 D C 0.043 176.395 176.300 0.087 0.000 0.972 91 D CA 1.412 55.417 54.000 0.008 0.000 0.837 91 D CB 0.081 40.873 40.800 -0.013 0.000 0.989 91 D HN 0.264 nan 8.370 nan 0.000 0.469 92 V N 0.604 120.586 119.914 0.114 0.000 2.841 92 V HA 0.425 4.551 4.120 0.010 0.000 0.310 92 V C -0.703 175.420 176.094 0.047 0.000 1.090 92 V CA -0.928 61.444 62.300 0.121 0.000 0.930 92 V CB 2.717 34.569 31.823 0.048 0.000 1.014 92 V HN -0.227 nan 8.190 nan 0.000 0.425 93 V N 5.395 125.295 119.914 -0.023 0.000 2.487 93 V HA 0.537 4.663 4.120 0.010 0.000 0.298 93 V C -0.443 175.569 176.094 -0.137 0.000 1.028 93 V CA -0.364 61.802 62.300 -0.224 0.000 0.860 93 V CB 1.835 33.288 31.823 -0.617 0.000 0.991 93 V HN 0.698 nan 8.190 nan 0.000 0.427 94 I N 3.618 124.126 120.570 -0.104 0.000 2.339 94 I HA 0.352 4.528 4.170 0.010 0.000 0.290 94 I C 0.331 176.391 176.117 -0.095 0.000 0.994 94 I CA -0.080 61.171 61.300 -0.082 0.000 1.191 94 I CB 1.849 39.824 38.000 -0.042 0.000 1.343 94 I HN 0.566 nan 8.210 nan 0.000 0.458 95 S N 3.962 119.595 115.700 -0.111 0.000 2.410 95 S HA 0.319 4.795 4.470 0.010 0.000 0.304 95 S C 0.591 175.189 174.600 -0.004 0.000 1.095 95 S CA -0.498 57.663 58.200 -0.066 0.000 1.089 95 S CB 0.069 63.191 63.200 -0.130 0.000 0.968 95 S HN 0.747 nan 8.310 nan 0.000 0.480 96 T N 2.750 117.307 114.554 0.004 0.000 3.339 96 T HA 0.292 4.648 4.350 0.010 0.000 0.292 96 T C 0.213 174.929 174.700 0.026 0.000 1.012 96 T CA -0.602 61.499 62.100 0.001 0.000 0.937 96 T CB -0.728 68.117 68.868 -0.039 0.000 1.164 96 T HN 0.519 nan 8.240 nan 0.000 0.509 97 L N -0.357 120.914 121.223 0.081 0.000 2.453 97 L HA 0.943 5.289 4.340 0.010 0.000 0.261 97 L C 0.438 177.401 176.870 0.156 0.000 1.179 97 L CA 0.078 54.993 54.840 0.125 0.000 0.813 97 L CB -0.016 42.150 42.059 0.179 0.000 1.110 97 L HN 0.375 nan 8.230 nan 0.000 0.466 98 G N 0.805 109.723 108.800 0.197 0.000 2.352 98 G HA2 0.190 4.156 3.960 0.010 0.000 0.283 98 G HA3 0.190 4.156 3.960 0.010 0.000 0.283 98 G C -1.940 172.783 174.900 -0.295 0.000 1.308 98 G CA -0.490 44.686 45.100 0.127 0.000 0.892 98 G HN 0.895 nan 8.290 nan 0.000 0.504 99 N N -0.267 118.115 118.700 -0.530 0.000 2.609 99 N HA 0.309 5.055 4.740 0.010 0.000 0.268 99 N C 0.674 176.005 175.510 -0.299 0.000 1.106 99 N CA -0.679 51.992 53.050 -0.633 0.000 0.823 99 N CB 1.396 39.163 38.487 -1.200 0.000 1.263 99 N HN 0.517 nan 8.380 nan 0.000 0.533 100 I N 3.376 123.842 120.570 -0.173 0.000 2.530 100 I HA -0.126 4.050 4.170 0.010 0.000 0.257 100 I C 1.699 177.778 176.117 -0.063 0.000 1.179 100 I CA 1.460 62.714 61.300 -0.077 0.000 1.440 100 I CB 0.132 38.115 38.000 -0.028 0.000 1.087 100 I HN 0.477 nan 8.210 nan 0.000 0.440 101 K N -0.190 120.153 120.400 -0.095 0.000 2.209 101 K HA -0.113 4.213 4.320 0.010 0.000 0.204 101 K C 1.887 178.454 176.600 -0.056 0.000 1.048 101 K CA 1.181 57.429 56.287 -0.065 0.000 0.940 101 K CB -0.269 32.187 32.500 -0.073 0.000 0.729 101 K HN 0.380 nan 8.250 nan 0.000 0.451 102 L N 0.842 122.018 121.223 -0.078 0.000 2.478 102 L HA -0.099 4.247 4.340 0.010 0.000 0.223 102 L C 2.137 179.003 176.870 -0.007 0.000 1.140 102 L CA 0.487 55.304 54.840 -0.038 0.000 0.842 102 L CB -0.058 41.976 42.059 -0.043 0.000 0.953 102 L HN 0.170 nan 8.230 nan 0.000 0.452 103 Q N -0.585 119.213 119.800 -0.003 0.000 2.349 103 Q HA 0.088 4.434 4.340 0.010 0.000 0.209 103 Q C 0.805 176.817 176.000 0.020 0.000 0.920 103 Q CA 0.308 56.126 55.803 0.026 0.000 0.901 103 Q CB 0.228 28.994 28.738 0.047 0.000 1.021 103 Q HN 0.545 nan 8.270 nan 0.000 0.519 113 A N -0.117 122.853 122.820 0.250 0.000 2.119 113 A HA -0.050 4.276 4.320 0.010 0.000 0.217 113 A C 1.817 179.477 177.584 0.126 0.000 1.153 113 A CA 1.597 53.735 52.037 0.168 0.000 0.692 113 A CB -0.609 18.450 19.000 0.098 0.000 0.799 113 A HN 0.485 nan 8.150 nan 0.000 0.458 114 E N -0.573 119.687 120.200 0.100 0.000 2.338 114 E HA -0.136 4.220 4.350 0.010 0.000 0.197 114 E C 1.700 178.365 176.600 0.107 0.000 1.007 114 E CA 0.460 56.912 56.400 0.086 0.000 0.849 114 E CB -0.126 29.601 29.700 0.045 0.000 0.774 114 E HN 0.488 nan 8.360 nan 0.000 0.506 115 L N 1.952 123.212 121.223 0.062 0.000 2.043 115 L HA -0.262 4.084 4.340 0.010 0.000 0.212 115 L C 2.092 178.996 176.870 0.056 0.000 1.075 115 L CA 2.186 57.039 54.840 0.022 0.000 0.752 115 L CB -0.421 41.661 42.059 0.039 0.000 0.891 115 L HN 0.080 nan 8.230 nan 0.000 0.432 116 K N -2.076 118.378 120.400 0.089 0.000 2.147 116 K HA -0.227 4.099 4.320 0.010 0.000 0.205 116 K C 2.115 178.753 176.600 0.063 0.000 1.049 116 K CA 1.916 58.241 56.287 0.064 0.000 0.936 116 K CB -0.887 31.657 32.500 0.074 0.000 0.722 116 K HN 0.323 nan 8.250 nan 0.000 0.446 117 F N 3.208 123.152 119.950 -0.011 0.000 2.059 117 F HA -0.167 4.366 4.527 0.009 0.000 0.289 117 F C 2.488 178.270 175.800 -0.029 0.000 1.128 117 F CA 2.258 60.249 58.000 -0.015 0.000 1.181 117 F CB -0.685 38.312 39.000 -0.005 0.000 1.012 117 F HN 0.161 nan 8.300 nan 0.000 0.473 118 T N -1.621 113.067 114.554 0.222 0.000 2.759 118 T HA -0.214 4.142 4.350 0.010 0.000 0.269 118 T C 2.184 176.820 174.700 -0.107 0.000 1.042 118 T CA 1.486 63.629 62.100 0.072 0.000 1.140 118 T CB -1.286 67.655 68.868 0.122 0.000 0.864 118 T HN 0.417 nan 8.240 nan 0.000 0.455 119 S N 1.359 116.998 115.700 -0.102 0.000 2.423 119 S HA -0.050 4.426 4.470 0.010 0.000 0.231 119 S C 2.234 176.728 174.600 -0.177 0.000 1.014 119 S CA 1.030 59.144 58.200 -0.144 0.000 0.965 119 S CB -0.858 62.281 63.200 -0.102 0.000 0.785 119 S HN 0.474 nan 8.310 nan 0.000 0.495 120 S N 1.325 116.907 115.700 -0.196 0.000 2.423 120 S HA 0.158 4.634 4.470 0.010 0.000 0.231 120 S C 1.749 176.202 174.600 -0.245 0.000 1.014 120 S CA 1.074 59.144 58.200 -0.218 0.000 0.965 120 S CB -0.267 62.779 63.200 -0.258 0.000 0.785 120 S HN 0.453 nan 8.310 nan 0.000 0.495 121 M N 0.347 119.778 119.600 -0.282 0.000 2.435 121 M HA 0.158 4.644 4.480 0.010 0.000 0.265 121 M C 2.009 178.190 176.300 -0.197 0.000 1.104 121 M CA 0.570 55.735 55.300 -0.224 0.000 1.140 121 M CB -1.304 31.174 32.600 -0.203 0.000 1.372 121 M HN 0.113 nan 8.290 nan 0.000 0.456 122 V N 0.722 120.451 119.914 -0.308 0.000 2.392 122 V HA -0.287 3.839 4.120 0.010 0.000 0.249 122 V C 2.520 178.430 176.094 -0.306 0.000 1.059 122 V CA 1.971 63.967 62.300 -0.507 0.000 1.051 122 V CB -0.889 30.518 31.823 -0.693 0.000 0.658 122 V HN 0.431 nan 8.190 nan 0.000 0.455 123 Q N 1.294 120.970 119.800 -0.205 0.000 2.002 123 Q HA -0.212 4.134 4.340 0.010 0.000 0.204 123 Q C 2.439 178.362 176.000 -0.129 0.000 0.988 123 Q CA 2.760 58.477 55.803 -0.143 0.000 0.843 123 Q CB -0.461 28.208 28.738 -0.114 0.000 0.908 123 Q HN 0.773 nan 8.270 nan 0.000 0.420 124 S N -1.290 114.338 115.700 -0.120 0.000 2.368 124 S HA -0.093 4.383 4.470 0.010 0.000 0.224 124 S C 2.032 176.544 174.600 -0.146 0.000 1.029 124 S CA 1.173 59.299 58.200 -0.122 0.000 0.988 124 S CB -0.786 62.362 63.200 -0.086 0.000 0.838 124 S HN 0.225 nan 8.310 nan 0.000 0.462 125 V N 2.516 122.403 119.914 -0.045 0.000 2.295 125 V HA -0.039 4.087 4.120 0.010 0.000 0.246 125 V C 2.954 179.077 176.094 0.048 0.000 1.049 125 V CA 1.870 64.218 62.300 0.080 0.000 1.024 125 V CB -1.724 30.288 31.823 0.315 0.000 0.648 125 V HN 0.652 nan 8.190 nan 0.000 0.447 126 G N -0.339 108.515 108.800 0.089 0.000 2.421 126 G HA2 -0.245 3.721 3.960 0.010 0.000 0.216 126 G HA3 -0.245 3.721 3.960 0.010 0.000 0.216 126 G C 1.700 176.544 174.900 -0.093 0.000 1.171 126 G CA 1.599 46.753 45.100 0.090 0.000 0.775 126 G HN 0.476 nan 8.290 nan 0.000 0.543 127 T N 1.428 115.891 114.554 -0.151 0.000 2.777 127 T HA -0.112 4.243 4.350 0.010 0.000 0.266 127 T C 2.343 176.893 174.700 -0.249 0.000 1.040 127 T CA 1.177 63.171 62.100 -0.176 0.000 1.141 127 T CB -0.248 68.522 68.868 -0.162 0.000 0.868 127 T HN 0.198 nan 8.240 nan 0.000 0.444 128 N N 1.222 119.648 118.700 -0.455 0.000 2.166 128 N HA -0.028 4.718 4.740 0.010 0.000 0.186 128 N C 1.759 176.987 175.510 -0.470 0.000 1.019 128 N CA 0.654 53.240 53.050 -0.773 0.000 0.856 128 N CB -0.533 36.814 38.487 -1.900 0.000 0.993 128 N HN 0.192 nan 8.380 nan 0.000 0.426 129 L N 2.049 123.114 121.223 -0.263 0.000 2.017 129 L HA -0.101 4.245 4.340 0.010 0.000 0.208 129 L C 2.274 179.318 176.870 0.290 0.000 1.073 129 L CA 1.740 56.659 54.840 0.133 0.000 0.745 129 L CB -0.604 41.571 42.059 0.194 0.000 0.894 129 L HN 0.062 nan 8.230 nan 0.000 0.432 130 K N -0.724 119.760 120.400 0.140 0.000 2.026 130 K HA -0.187 4.139 4.320 0.010 0.000 0.208 130 K C 1.835 178.548 176.600 0.187 0.000 1.048 130 K CA 1.526 57.935 56.287 0.203 0.000 0.929 130 K CB -0.078 32.395 32.500 -0.045 0.000 0.713 130 K HN 0.331 nan 8.250 nan 0.000 0.439 131 E N 0.605 120.839 120.200 0.058 0.000 2.265 131 E HA -0.113 4.243 4.350 0.010 0.000 0.196 131 E C 1.881 178.537 176.600 0.094 0.000 0.996 131 E CA 1.239 57.664 56.400 0.042 0.000 0.832 131 E CB -0.055 29.620 29.700 -0.043 0.000 0.756 131 E HN 0.450 nan 8.360 nan 0.000 0.491 132 S N -0.733 115.058 115.700 0.153 0.000 2.481 132 S HA 0.065 4.541 4.470 0.010 0.000 0.231 132 S C 1.679 176.410 174.600 0.218 0.000 0.996 132 S CA 0.856 59.179 58.200 0.206 0.000 0.942 132 S CB 0.083 63.462 63.200 0.299 0.000 0.768 132 S HN 0.308 nan 8.310 nan 0.000 0.520 133 G N 0.499 109.444 108.800 0.242 0.000 2.159 133 G HA2 -0.255 3.711 3.960 0.010 0.000 0.227 133 G HA3 -0.255 3.711 3.960 0.010 0.000 0.227 133 G C -0.128 174.949 174.900 0.295 0.000 0.986 133 G CA -0.107 45.133 45.100 0.234 0.000 0.651 133 G HN 0.652 nan 8.290 nan 0.000 0.523 134 F N 3.481 123.506 119.950 0.125 0.000 2.572 134 F HA 0.450 4.982 4.527 0.008 0.000 0.370 134 F C 1.390 177.094 175.800 -0.161 0.000 1.103 134 F CA 0.564 58.540 58.000 -0.041 0.000 1.286 134 F CB 0.516 39.536 39.000 0.033 0.000 1.105 134 F HN 0.373 nan 8.300 nan 0.000 0.583 135 H N 3.453 121.887 119.070 -1.060 0.000 2.904 135 H HA 0.327 4.889 4.556 0.011 0.000 0.242 135 H C 0.487 175.184 175.328 -1.053 0.000 1.193 135 H CA -0.026 55.423 56.048 -0.998 0.000 0.946 135 H CB -0.755 28.721 29.762 -0.476 0.000 2.135 135 H HN 0.685 nan 8.280 nan 0.000 0.652 136 G N 0.958 108.699 108.800 -1.765 0.000 2.630 136 G HA2 0.420 4.386 3.960 0.010 0.000 0.223 136 G HA3 0.420 4.386 3.960 0.010 0.000 0.223 136 G C -0.562 174.014 174.900 -0.541 0.000 1.434 136 G CA -0.395 44.209 45.100 -0.827 0.000 1.057 136 G HN 0.090 nan 8.290 nan 0.000 0.570 137 V N 0.316 120.177 119.914 -0.088 0.000 2.481 137 V HA 0.407 4.533 4.120 0.010 0.000 0.286 137 V C -0.427 175.804 176.094 0.228 0.000 1.042 137 V CA -0.529 61.793 62.300 0.035 0.000 0.928 137 V CB 1.380 33.215 31.823 0.020 0.000 0.986 137 V HN 0.502 nan 8.190 nan 0.000 0.462 138 L N 6.484 127.824 121.223 0.195 0.000 2.272 138 L HA 0.601 4.947 4.340 0.010 0.000 0.289 138 L C -0.445 176.433 176.870 0.013 0.000 1.032 138 L CA 0.205 55.118 54.840 0.122 0.000 0.810 138 L CB 1.487 43.631 42.059 0.143 0.000 1.205 138 L HN 0.443 nan 8.230 nan 0.000 0.422 139 V N 6.212 126.106 119.914 -0.034 0.000 2.357 139 V HA 0.447 4.573 4.120 0.010 0.000 0.284 139 V C -0.143 175.903 176.094 -0.080 0.000 1.018 139 V CA -0.703 61.575 62.300 -0.036 0.000 0.841 139 V CB 1.515 33.329 31.823 -0.016 0.000 0.991 139 V HN 0.519 nan 8.190 nan 0.000 0.437 140 V N 6.415 126.285 119.914 -0.073 0.000 2.481 140 V HA 0.430 4.556 4.120 0.010 0.000 0.286 140 V C 0.651 176.727 176.094 -0.030 0.000 1.042 140 V CA -0.027 62.238 62.300 -0.058 0.000 0.928 140 V CB 1.787 33.603 31.823 -0.011 0.000 0.986 140 V HN 0.777 nan 8.190 nan 0.000 0.462 141 I N 1.081 121.641 120.570 -0.016 0.000 4.124 141 I HA 0.071 4.247 4.170 0.010 0.000 0.311 141 I C 1.056 177.170 176.117 -0.005 0.000 1.259 141 I CA 0.284 61.566 61.300 -0.031 0.000 1.315 141 I CB 0.591 38.570 38.000 -0.035 0.000 1.223 141 I HN 0.577 nan 8.210 nan 0.000 0.441 142 S N 2.901 118.628 115.700 0.045 0.000 2.642 142 S HA -0.045 4.431 4.470 0.010 0.000 0.308 142 S C 0.125 174.750 174.600 0.041 0.000 1.255 142 S CA 0.254 58.497 58.200 0.071 0.000 1.057 142 S CB -0.161 63.127 63.200 0.147 0.000 0.785 142 S HN 0.228 nan 8.310 nan 0.000 0.500 143 N N 3.379 122.097 118.700 0.030 0.000 2.508 143 N HA 0.370 5.116 4.740 0.010 0.000 0.285 143 N C -2.684 172.786 175.510 -0.066 0.000 1.144 143 N CA -1.818 51.233 53.050 0.002 0.000 0.978 143 N CB 0.697 39.211 38.487 0.046 0.000 1.180 143 N HN 0.266 nan 8.380 nan 0.000 0.484 144 P HA 0.009 nan 4.420 nan 0.000 0.275 144 P C 1.177 178.416 177.300 -0.102 0.000 1.276 144 P CA -0.077 62.877 63.100 -0.244 0.000 0.782 144 P CB 0.741 31.970 31.700 -0.784 0.000 0.851 145 V N 4.103 124.016 119.914 -0.002 0.000 2.250 145 V HA -0.308 3.818 4.120 0.010 0.000 0.253 145 V C 1.794 177.889 176.094 0.002 0.000 1.065 145 V CA 2.390 64.690 62.300 -0.001 0.000 1.039 145 V CB -0.636 31.165 31.823 -0.036 0.000 0.647 145 V HN 0.498 nan 8.190 nan 0.000 0.446 146 D N -0.633 119.792 120.400 0.042 0.000 2.097 146 D HA -0.140 4.506 4.640 0.010 0.000 0.195 146 D C 2.140 178.453 176.300 0.023 0.000 0.989 146 D CA 1.917 55.953 54.000 0.061 0.000 0.827 146 D CB -0.276 40.609 40.800 0.142 0.000 0.966 146 D HN 0.467 nan 8.370 nan 0.000 0.456 147 V N 1.918 121.849 119.914 0.028 0.000 2.358 147 V HA -0.190 3.936 4.120 0.010 0.000 0.246 147 V C 2.485 178.601 176.094 0.037 0.000 1.047 147 V CA 0.920 63.263 62.300 0.072 0.000 1.035 147 V CB -0.235 31.617 31.823 0.049 0.000 0.658 147 V HN 0.160 nan 8.190 nan 0.000 0.452 148 I N 0.385 120.945 120.570 -0.017 0.000 2.315 148 I HA -0.167 4.009 4.170 0.010 0.000 0.248 148 I C 2.525 178.672 176.117 0.050 0.000 1.117 148 I CA 1.641 62.938 61.300 -0.004 0.000 1.404 148 I CB -1.783 36.231 38.000 0.023 0.000 1.071 148 I HN 0.331 nan 8.210 nan 0.000 0.419 149 T N 1.563 116.094 114.554 -0.039 0.000 2.684 149 T HA -0.151 4.205 4.350 0.010 0.000 0.267 149 T C 2.101 176.564 174.700 -0.395 0.000 1.036 149 T CA 1.727 63.707 62.100 -0.201 0.000 1.148 149 T CB -0.323 68.306 68.868 -0.398 0.000 0.863 149 T HN 0.452 nan 8.240 nan 0.000 0.436 150 A N 1.177 123.731 122.820 -0.444 0.000 1.902 150 A HA 0.004 4.330 4.320 0.010 0.000 0.217 150 A C 2.308 179.946 177.584 0.090 0.000 1.181 150 A CA 1.263 53.137 52.037 -0.272 0.000 0.623 150 A CB -0.859 17.989 19.000 -0.253 0.000 0.818 150 A HN 0.488 nan 8.150 nan 0.000 0.443 151 L N -2.315 119.021 121.223 0.189 0.000 2.141 151 L HA -0.120 4.226 4.340 0.010 0.000 0.209 151 L C 2.412 179.347 176.870 0.108 0.000 1.094 151 L CA 0.859 55.825 54.840 0.210 0.000 0.763 151 L CB -0.470 41.602 42.059 0.022 0.000 0.908 151 L HN 0.329 nan 8.230 nan 0.000 0.437 152 F N 0.151 120.116 119.950 0.025 0.000 2.113 152 F HA -0.224 4.311 4.527 0.012 0.000 0.297 152 F C 2.835 178.624 175.800 -0.020 0.000 1.103 152 F CA 1.436 59.426 58.000 -0.016 0.000 1.248 152 F CB -0.491 38.489 39.000 -0.032 0.000 0.999 152 F HN 0.091 nan 8.300 nan 0.000 0.475 153 Q N -0.294 119.634 119.800 0.213 0.000 2.096 153 Q HA -0.288 4.058 4.340 0.010 0.000 0.204 153 Q C 2.206 178.299 176.000 0.155 0.000 0.982 153 Q CA 2.120 58.033 55.803 0.184 0.000 0.850 153 Q CB -0.631 28.260 28.738 0.255 0.000 0.901 153 Q HN 0.557 nan 8.270 nan 0.000 0.422 154 H N -0.500 118.641 119.070 0.118 0.000 2.353 154 H HA -0.062 4.500 4.556 0.010 0.000 0.300 154 H C 1.941 177.289 175.328 0.033 0.000 1.090 154 H CA 2.019 58.136 56.048 0.115 0.000 1.327 154 H CB 0.109 30.006 29.762 0.225 0.000 1.383 154 H HN 0.058 nan 8.280 nan 0.000 0.508 155 V N -0.069 119.846 119.914 0.002 0.000 2.407 155 V HA -0.185 3.941 4.120 0.010 0.000 0.245 155 V C 2.653 178.641 176.094 -0.177 0.000 1.041 155 V CA 1.896 64.139 62.300 -0.096 0.000 1.040 155 V CB -0.667 31.120 31.823 -0.061 0.000 0.671 155 V HN 0.778 nan 8.190 nan 0.000 0.455 156 T N -2.020 112.395 114.554 -0.232 0.000 2.904 156 T HA 0.094 4.450 4.350 0.010 0.000 0.267 156 T C 1.729 176.143 174.700 -0.476 0.000 1.059 156 T CA 1.306 63.070 62.100 -0.559 0.000 1.137 156 T CB -0.120 68.018 68.868 -1.217 0.000 0.879 156 T HN 1.047 nan 8.240 nan 0.000 0.467 157 G N 0.954 109.605 108.800 -0.248 0.000 2.159 157 G HA2 -0.195 3.771 3.960 0.010 0.000 0.256 157 G HA3 -0.195 3.771 3.960 0.010 0.000 0.256 157 G C -0.076 174.876 174.900 0.087 0.000 0.977 157 G CA -0.052 45.000 45.100 -0.079 0.000 0.652 157 G HN 0.503 nan 8.290 nan 0.000 0.531 158 F N 1.659 121.634 119.950 0.040 0.000 2.496 158 F HA 0.419 4.953 4.527 0.010 0.000 0.344 158 F C -1.141 174.652 175.800 -0.013 0.000 1.155 158 F CA -2.640 55.365 58.000 0.007 0.000 1.302 158 F CB -0.224 38.788 39.000 0.019 0.000 1.159 158 F HN -0.099 nan 8.300 nan 0.000 0.595 159 P HA 0.062 nan 4.420 nan 0.000 0.266 159 P C 0.078 177.378 177.300 -0.001 0.000 1.195 159 P CA 0.080 63.184 63.100 0.006 0.000 0.768 159 P CB 0.452 32.073 31.700 -0.131 0.000 0.838 160 A N 3.292 126.171 122.820 0.097 0.000 2.032 160 A HA -0.236 4.090 4.320 0.010 0.000 0.221 160 A C 1.718 179.379 177.584 0.128 0.000 1.165 160 A CA 2.054 54.182 52.037 0.153 0.000 0.645 160 A CB -1.686 17.354 19.000 0.066 0.000 0.807 160 A HN 0.821 nan 8.150 nan 0.000 0.453 161 H N -2.407 116.701 119.070 0.064 0.000 2.555 161 H HA 0.222 4.784 4.556 0.009 0.000 0.269 161 H C 1.358 176.717 175.328 0.053 0.000 0.988 161 H CA 1.067 57.138 56.048 0.037 0.000 1.178 161 H CB 0.161 29.921 29.762 -0.004 0.000 1.373 161 H HN 0.225 nan 8.280 nan 0.000 0.588 162 K N 0.877 121.105 120.400 -0.286 0.000 2.367 162 K HA 0.199 4.525 4.320 0.010 0.000 0.194 162 K C -0.390 176.226 176.600 0.028 0.000 1.027 162 K CA 0.099 56.283 56.287 -0.172 0.000 1.075 162 K CB 1.334 33.658 32.500 -0.293 0.000 0.845 162 K HN 0.188 nan 8.250 nan 0.000 0.529 163 V N 3.834 123.820 119.914 0.121 0.000 2.349 163 V HA 0.404 4.530 4.120 0.010 0.000 0.284 163 V C -0.072 176.142 176.094 0.199 0.000 1.014 163 V CA -0.878 61.521 62.300 0.165 0.000 0.826 163 V CB 0.982 32.928 31.823 0.205 0.000 1.009 163 V HN 0.085 nan 8.190 nan 0.000 0.431 164 I N 1.609 122.251 120.570 0.119 0.000 3.145 164 I HA 1.072 5.248 4.170 0.010 0.000 0.313 164 I C 0.185 176.328 176.117 0.043 0.000 1.122 164 I CA -0.919 60.463 61.300 0.136 0.000 0.987 164 I CB 2.575 40.646 38.000 0.117 0.000 1.236 164 I HN 0.550 nan 8.210 nan 0.000 0.453 165 G N 0.247 109.077 108.800 0.050 0.000 2.519 165 G HA2 0.464 4.430 3.960 0.010 0.000 0.307 165 G HA3 0.464 4.430 3.960 0.010 0.000 0.307 165 G C 0.493 175.392 174.900 -0.001 0.000 1.266 165 G CA -0.002 45.100 45.100 0.003 0.000 0.970 165 G HN 0.855 nan 8.290 nan 0.000 0.481 166 T N -0.832 113.699 114.554 -0.038 0.000 2.803 166 T HA 0.132 4.488 4.350 0.010 0.000 0.269 166 T C 2.180 176.844 174.700 -0.061 0.000 1.052 166 T CA 1.501 63.569 62.100 -0.053 0.000 1.136 166 T CB -0.787 68.029 68.868 -0.087 0.000 0.864 166 T HN 2.094 nan 8.240 nan 0.000 0.467 167 G N 2.004 110.755 108.800 -0.082 0.000 2.684 167 G HA2 -0.415 3.551 3.960 0.010 0.000 0.332 167 G HA3 -0.415 3.551 3.960 0.010 0.000 0.332 167 G C 0.967 175.853 174.900 -0.023 0.000 1.306 167 G CA 2.016 47.096 45.100 -0.033 0.000 1.002 167 G HN 1.276 nan 8.290 nan 0.000 0.545 168 T N -0.839 113.738 114.554 0.039 0.000 3.324 168 T HA 0.437 4.793 4.350 0.010 0.000 0.250 168 T C 1.935 176.646 174.700 0.018 0.000 1.059 168 T CA 0.995 63.127 62.100 0.054 0.000 0.951 168 T CB 0.431 69.306 68.868 0.010 0.000 1.030 168 T HN 0.750 nan 8.240 nan 0.000 0.576 169 L N 0.393 121.617 121.223 0.001 0.000 2.141 169 L HA 0.253 4.599 4.340 0.010 0.000 0.209 169 L C 1.909 178.782 176.870 0.005 0.000 1.094 169 L CA 1.192 56.036 54.840 0.007 0.000 0.763 169 L CB -0.707 41.353 42.059 0.003 0.000 0.908 169 L HN 0.400 nan 8.230 nan 0.000 0.437 170 L N -0.773 120.449 121.223 -0.002 0.000 2.068 170 L HA -0.098 4.248 4.340 0.010 0.000 0.204 170 L C 2.075 178.965 176.870 0.033 0.000 1.076 170 L CA 1.746 56.593 54.840 0.013 0.000 0.753 170 L CB -0.967 41.094 42.059 0.003 0.000 0.910 170 L HN 0.290 nan 8.230 nan 0.000 0.439 171 D N -0.838 119.602 120.400 0.066 0.000 2.123 171 D HA -0.194 4.452 4.640 0.010 0.000 0.196 171 D C 1.851 178.137 176.300 -0.024 0.000 0.992 171 D CA 2.053 56.071 54.000 0.030 0.000 0.833 171 D CB -0.124 40.702 40.800 0.044 0.000 0.954 171 D HN 0.413 nan 8.370 nan 0.000 0.455 172 T N 0.966 115.504 114.554 -0.026 0.000 2.821 172 T HA -0.064 4.292 4.350 0.010 0.000 0.267 172 T C 2.066 176.741 174.700 -0.041 0.000 1.046 172 T CA 1.188 63.256 62.100 -0.052 0.000 1.139 172 T CB -0.126 68.730 68.868 -0.019 0.000 0.871 172 T HN 0.195 nan 8.240 nan 0.000 0.454 173 A N 1.509 124.319 122.820 -0.016 0.000 2.015 173 A HA -0.029 4.297 4.320 0.010 0.000 0.219 173 A C 2.362 179.943 177.584 -0.006 0.000 1.163 173 A CA 1.014 53.047 52.037 -0.008 0.000 0.646 173 A CB -0.363 18.640 19.000 0.005 0.000 0.806 173 A HN 0.375 nan 8.150 nan 0.000 0.448 174 R N -1.351 119.143 120.500 -0.010 0.000 2.090 174 R HA -0.004 4.342 4.340 0.010 0.000 0.228 174 R C 2.282 178.579 176.300 -0.004 0.000 1.110 174 R CA 1.232 57.326 56.100 -0.010 0.000 0.973 174 R CB -0.306 29.980 30.300 -0.025 0.000 0.869 174 R HN 0.558 nan 8.270 nan 0.000 0.440 175 M N 1.215 120.800 119.600 -0.025 0.000 2.099 175 M HA -0.198 4.288 4.480 0.010 0.000 0.262 175 M C 1.679 177.985 176.300 0.010 0.000 1.067 175 M CA 1.908 57.192 55.300 -0.026 0.000 1.124 175 M CB -0.264 32.259 32.600 -0.129 0.000 1.353 175 M HN 0.126 nan 8.290 nan 0.000 0.410 176 Q N -0.495 119.297 119.800 -0.012 0.000 2.124 176 Q HA -0.204 4.142 4.340 0.010 0.000 0.202 176 Q C 2.181 178.202 176.000 0.035 0.000 0.977 176 Q CA 1.788 57.595 55.803 0.005 0.000 0.850 176 Q CB -0.387 28.339 28.738 -0.019 0.000 0.901 176 Q HN 0.565 nan 8.270 nan 0.000 0.429 177 R N 0.771 121.288 120.500 0.029 0.000 2.073 177 R HA -0.149 4.197 4.340 0.010 0.000 0.234 177 R C 2.207 178.540 176.300 0.056 0.000 1.134 177 R CA 1.361 57.482 56.100 0.036 0.000 0.952 177 R CB -0.320 29.994 30.300 0.024 0.000 0.850 177 R HN 0.232 nan 8.270 nan 0.000 0.433 178 A N 0.502 123.360 122.820 0.063 0.000 1.877 178 A HA -0.110 4.216 4.320 0.010 0.000 0.216 178 A C 2.297 179.958 177.584 0.127 0.000 1.186 178 A CA 1.761 53.849 52.037 0.085 0.000 0.620 178 A CB -0.664 18.394 19.000 0.098 0.000 0.822 178 A HN 0.251 nan 8.150 nan 0.000 0.443 179 V N -0.031 119.987 119.914 0.174 0.000 2.515 179 V HA -0.147 3.979 4.120 0.010 0.000 0.250 179 V C 2.727 178.989 176.094 0.279 0.000 1.058 179 V CA 1.726 64.188 62.300 0.271 0.000 1.064 179 V CB -1.358 30.635 31.823 0.284 0.000 0.675 179 V HN 0.632 nan 8.190 nan 0.000 0.461 180 G N -0.437 108.462 108.800 0.164 0.000 2.404 180 G HA2 -0.217 3.749 3.960 0.010 0.000 0.215 180 G HA3 -0.217 3.749 3.960 0.010 0.000 0.215 180 G C 1.467 176.443 174.900 0.126 0.000 1.174 180 G CA 0.767 45.949 45.100 0.137 0.000 0.780 180 G HN 0.542 nan 8.290 nan 0.000 0.537 181 E N 0.452 120.703 120.200 0.086 0.000 2.077 181 E HA -0.048 4.308 4.350 0.010 0.000 0.193 181 E C 2.931 179.544 176.600 0.021 0.000 0.989 181 E CA 0.802 57.230 56.400 0.047 0.000 0.800 181 E CB -0.182 29.536 29.700 0.029 0.000 0.746 181 E HN 0.397 nan 8.360 nan 0.000 0.452 182 A N 0.488 123.313 122.820 0.009 0.000 1.877 182 A HA -0.153 4.173 4.320 0.010 0.000 0.216 182 A C 1.631 179.050 177.584 -0.274 0.000 1.186 182 A CA 1.274 53.220 52.037 -0.152 0.000 0.620 182 A CB -0.530 18.334 19.000 -0.226 0.000 0.822 182 A HN 0.228 nan 8.150 nan 0.000 0.443 183 F N -0.889 119.068 119.950 0.011 0.000 2.693 183 F HA 0.198 4.730 4.527 0.009 0.000 0.303 183 F C 0.537 176.340 175.800 0.005 0.000 1.097 183 F CA 0.185 58.190 58.000 0.007 0.000 1.330 183 F CB 0.179 39.185 39.000 0.009 0.000 1.067 183 F HN 0.241 nan 8.300 nan 0.000 0.565 184 D N 1.645 122.125 120.400 0.133 0.000 2.699 184 D HA -0.206 4.440 4.640 0.010 0.000 0.239 184 D C -0.535 175.821 176.300 0.093 0.000 1.136 184 D CA 0.542 54.592 54.000 0.083 0.000 0.668 184 D CB -1.037 39.795 40.800 0.053 0.000 1.060 184 D HN 0.204 nan 8.370 nan 0.000 0.429 185 L N -0.081 121.208 121.223 0.110 0.000 2.303 185 L HA 0.395 4.741 4.340 0.010 0.000 0.266 185 L C 0.606 177.505 176.870 0.048 0.000 1.011 185 L CA -1.121 53.763 54.840 0.074 0.000 0.818 185 L CB 1.438 43.540 42.059 0.072 0.000 1.326 185 L HN -0.037 nan 8.230 nan 0.000 0.435 186 D N 2.326 122.742 120.400 0.026 0.000 2.417 186 D HA 0.051 4.697 4.640 0.010 0.000 0.250 186 D C -1.712 174.596 176.300 0.013 0.000 1.166 186 D CA -1.553 52.456 54.000 0.015 0.000 0.881 186 D CB 1.560 42.363 40.800 0.006 0.000 1.164 186 D HN 0.169 nan 8.370 nan 0.000 0.467 187 P HA -0.108 nan 4.420 nan 0.000 0.219 187 P C 1.049 178.344 177.300 -0.007 0.000 1.146 187 P CA 0.941 64.048 63.100 0.011 0.000 0.808 187 P CB 0.231 31.939 31.700 0.013 0.000 0.779 188 R N -0.400 120.096 120.500 -0.008 0.000 2.237 188 R HA 0.045 4.391 4.340 0.010 0.000 0.219 188 R C 1.906 178.191 176.300 -0.025 0.000 1.080 188 R CA 0.985 57.076 56.100 -0.015 0.000 0.995 188 R CB -0.510 29.785 30.300 -0.009 0.000 0.875 188 R HN 0.163 nan 8.270 nan 0.000 0.462 189 S N 0.004 115.689 115.700 -0.025 0.000 2.593 189 S HA 0.088 4.564 4.470 0.010 0.000 0.217 189 S C 0.320 174.885 174.600 -0.058 0.000 0.966 189 S CA 0.006 58.184 58.200 -0.037 0.000 0.914 189 S CB 0.524 63.706 63.200 -0.030 0.000 0.776 189 S HN -0.064 nan 8.310 nan 0.000 0.523 190 V N 3.060 122.940 119.914 -0.057 0.000 2.394 190 V HA 0.464 4.590 4.120 0.010 0.000 0.282 190 V C 0.265 176.295 176.094 -0.107 0.000 1.031 190 V CA -0.602 61.652 62.300 -0.076 0.000 0.881 190 V CB 1.480 33.278 31.823 -0.043 0.000 0.982 190 V HN 0.408 nan 8.190 nan 0.000 0.451 191 S N 3.221 118.840 115.700 -0.135 0.000 2.664 191 S HA 1.013 5.489 4.470 0.010 0.000 0.304 191 S C -0.032 174.392 174.600 -0.294 0.000 1.099 191 S CA -0.077 57.997 58.200 -0.210 0.000 1.003 191 S CB 2.015 65.108 63.200 -0.178 0.000 1.092 191 S HN 1.934 nan 8.310 nan 0.000 0.525 192 G N -0.072 108.393 108.800 -0.558 0.000 2.357 192 G HA2 0.332 4.297 3.960 0.010 0.000 0.643 192 G HA3 0.332 4.297 3.960 0.010 0.000 0.643 192 G C -1.993 172.393 174.900 -0.858 0.000 1.358 192 G CA -1.003 43.715 45.100 -0.637 0.000 0.986 192 G HN 0.855 nan 8.290 nan 0.000 0.620 193 Y N -0.649 119.534 120.300 -0.195 0.000 2.581 193 Y HA 0.697 5.252 4.550 0.009 0.000 0.345 193 Y C 0.092 175.795 175.900 -0.329 0.000 1.036 193 Y CA -1.262 56.697 58.100 -0.235 0.000 1.042 193 Y CB 2.024 40.334 38.460 -0.250 0.000 1.289 193 Y HN 0.558 nan 8.280 nan 0.000 0.471 194 N N 1.212 119.826 118.700 -0.144 0.000 2.424 194 N HA 0.670 5.416 4.740 0.010 0.000 0.271 194 N C -1.386 173.915 175.510 -0.349 0.000 0.985 194 N CA -0.329 52.546 53.050 -0.291 0.000 0.921 194 N CB 0.880 39.248 38.487 -0.198 0.000 1.149 194 N HN 0.476 nan 8.380 nan 0.000 0.492 195 L N 0.708 121.518 121.223 -0.688 0.000 2.271 195 L HA 0.873 5.219 4.340 0.010 0.000 0.265 195 L C 1.140 177.731 176.870 -0.465 0.000 1.013 195 L CA -0.863 53.632 54.840 -0.575 0.000 0.820 195 L CB 1.284 42.961 42.059 -0.638 0.000 1.352 195 L HN 0.658 nan 8.230 nan 0.000 0.443 196 G N 0.513 109.256 108.800 -0.096 0.000 2.508 196 G HA2 -0.205 3.761 3.960 0.010 0.000 0.220 196 G HA3 -0.205 3.761 3.960 0.010 0.000 0.220 196 G C -0.654 174.334 174.900 0.147 0.000 1.287 196 G CA -0.200 44.976 45.100 0.127 0.000 0.916 196 G HN 0.785 nan 8.290 nan 0.000 0.574 197 E N 0.517 120.840 120.200 0.206 0.000 2.105 197 E HA 0.406 4.762 4.350 0.010 0.000 0.285 197 E C 0.244 176.949 176.600 0.174 0.000 1.055 197 E CA -0.444 56.081 56.400 0.209 0.000 0.843 197 E CB 0.186 30.036 29.700 0.251 0.000 1.067 197 E HN 0.676 nan 8.360 nan 0.000 0.398 198 H N 3.535 122.661 119.070 0.094 0.000 2.964 198 H HA 0.175 4.737 4.556 0.011 0.000 0.328 198 H C 0.959 176.346 175.328 0.099 0.000 1.030 198 H CA 1.670 57.759 56.048 0.070 0.000 1.445 198 H CB 0.655 30.444 29.762 0.045 0.000 1.449 198 H HN 0.812 nan 8.280 nan 0.000 0.581 199 G N 3.397 111.854 108.800 -0.571 0.000 2.176 199 G HA2 -0.347 3.619 3.960 0.010 0.000 0.252 199 G HA3 -0.347 3.619 3.960 0.010 0.000 0.252 199 G C 0.358 175.249 174.900 -0.015 0.000 1.024 199 G CA 0.795 45.695 45.100 -0.332 0.000 0.755 199 G HN 0.924 nan 8.290 nan 0.000 0.507 200 N N -1.562 117.139 118.700 0.002 0.000 2.479 200 N HA 0.018 4.764 4.740 0.010 0.000 0.304 200 N C 1.699 177.219 175.510 0.016 0.000 1.439 200 N CA 1.303 54.356 53.050 0.005 0.000 1.666 200 N CB -0.788 37.689 38.487 -0.016 0.000 0.828 200 N HN 0.474 nan 8.380 nan 0.000 1.390 201 S N 0.528 116.247 115.700 0.031 0.000 2.701 201 S HA 0.102 4.578 4.470 0.010 0.000 0.220 201 S C 0.333 175.092 174.600 0.265 0.000 0.954 201 S CA -0.056 58.239 58.200 0.159 0.000 0.936 201 S CB -0.959 62.415 63.200 0.290 0.000 0.777 201 S HN 0.580 nan 8.310 nan 0.000 0.518 202 Q N 1.332 121.241 119.800 0.182 0.000 2.432 202 Q HA 0.454 4.800 4.340 0.010 0.000 0.264 202 Q C -0.281 175.842 176.000 0.204 0.000 1.035 202 Q CA -0.356 55.532 55.803 0.141 0.000 0.908 202 Q CB -0.216 28.541 28.738 0.031 0.000 1.280 202 Q HN 0.546 nan 8.270 nan 0.000 0.455 203 F N -1.881 118.075 119.950 0.010 0.000 2.643 203 F HA 0.715 5.249 4.527 0.012 0.000 0.314 203 F C -1.344 174.383 175.800 -0.121 0.000 1.096 203 F CA -1.834 56.151 58.000 -0.024 0.000 0.953 203 F CB 0.776 39.785 39.000 0.014 0.000 1.345 203 F HN 0.330 nan 8.300 nan 0.000 0.468 204 V N 2.058 121.901 119.914 -0.118 0.000 2.461 204 V HA 0.569 4.695 4.120 0.010 0.000 0.275 204 V C 0.414 176.261 176.094 -0.412 0.000 1.047 204 V CA -0.431 61.550 62.300 -0.531 0.000 0.955 204 V CB 0.821 31.940 31.823 -1.174 0.000 0.988 204 V HN 1.036 nan 8.190 nan 0.000 0.471 205 A N 5.017 127.648 122.820 -0.315 0.000 2.922 205 A HA 0.241 4.567 4.320 0.010 0.000 0.298 205 A C 0.623 178.165 177.584 -0.071 0.000 1.588 205 A CA -0.402 51.615 52.037 -0.033 0.000 1.288 205 A CB -0.547 18.460 19.000 0.012 0.000 1.130 205 A HN 1.018 nan 8.150 nan 0.000 0.557 206 W N 1.422 122.786 121.300 0.107 0.000 2.387 206 W HA -0.238 4.428 4.660 0.010 0.000 0.272 206 W C 2.398 178.942 176.519 0.043 0.000 1.224 206 W CA 1.247 58.629 57.345 0.061 0.000 1.210 206 W CB 0.009 29.509 29.460 0.067 0.000 1.125 206 W HN 0.798 nan 8.180 nan 0.000 0.572 207 S N -0.794 115.049 115.700 0.239 0.000 2.423 207 S HA -0.196 4.280 4.470 0.010 0.000 0.231 207 S C 1.698 176.359 174.600 0.101 0.000 1.014 207 S CA 1.575 59.869 58.200 0.156 0.000 0.965 207 S CB -1.138 62.141 63.200 0.131 0.000 0.785 207 S HN 0.338 nan 8.310 nan 0.000 0.495 208 T N -0.585 114.008 114.554 0.065 0.000 3.081 208 T HA 0.272 4.628 4.350 0.010 0.000 0.255 208 T C 0.525 175.187 174.700 -0.063 0.000 1.113 208 T CA -0.115 61.984 62.100 -0.001 0.000 1.082 208 T CB -0.512 68.351 68.868 -0.008 0.000 0.939 208 T HN 0.178 nan 8.240 nan 0.000 0.506 209 V N 2.670 122.582 119.914 -0.003 0.000 2.530 209 V HA 0.449 4.575 4.120 0.010 0.000 0.282 209 V C 0.192 176.289 176.094 0.005 0.000 1.048 209 V CA -0.540 61.755 62.300 -0.008 0.000 0.997 209 V CB 0.429 32.336 31.823 0.139 0.000 0.987 209 V HN 0.449 nan 8.190 nan 0.000 0.477 210 R N 3.467 123.933 120.500 -0.056 0.000 2.621 210 R HA 0.773 5.119 4.340 0.010 0.000 0.284 210 R C -1.560 174.663 176.300 -0.127 0.000 0.998 210 R CA -0.782 55.275 56.100 -0.072 0.000 0.895 210 R CB 2.429 32.689 30.300 -0.066 0.000 1.195 210 R HN 0.578 nan 8.270 nan 0.000 0.450 211 V N -0.191 119.604 119.914 -0.197 0.000 2.623 211 V HA 0.448 4.574 4.120 0.010 0.000 0.304 211 V C 0.383 176.315 176.094 -0.271 0.000 1.054 211 V CA -1.183 60.934 62.300 -0.304 0.000 0.882 211 V CB 1.620 33.058 31.823 -0.643 0.000 1.002 211 V HN 0.929 nan 8.190 nan 0.000 0.424 212 M N 3.496 122.983 119.600 -0.190 0.000 2.249 212 M HA -0.190 4.296 4.480 0.010 0.000 0.198 212 M C 1.320 177.568 176.300 -0.086 0.000 0.394 212 M CA 1.389 56.617 55.300 -0.122 0.000 0.427 212 M CB -1.299 31.228 32.600 -0.123 0.000 1.307 212 M HN 1.993 nan 8.290 nan 0.000 0.924 213 G N -1.490 107.265 108.800 -0.076 0.000 2.234 213 G HA2 -0.248 3.718 3.960 0.010 0.000 0.260 213 G HA3 -0.248 3.718 3.960 0.010 0.000 0.260 213 G C -0.041 174.830 174.900 -0.048 0.000 0.987 213 G CA 0.569 45.638 45.100 -0.051 0.000 0.625 213 G HN 0.524 nan 8.290 nan 0.000 0.532 214 Q N 0.520 120.282 119.800 -0.064 0.000 2.301 214 Q HA 0.515 4.861 4.340 0.010 0.000 0.267 214 Q C -2.776 173.193 176.000 -0.051 0.000 1.035 214 Q CA -1.988 53.787 55.803 -0.047 0.000 0.856 214 Q CB 2.252 30.965 28.738 -0.042 0.000 1.337 214 Q HN 0.204 nan 8.270 nan 0.000 0.450 215 P HA 0.170 nan 4.420 nan 0.000 0.276 215 P C 0.592 177.897 177.300 0.008 0.000 1.235 215 P CA -0.022 63.079 63.100 0.002 0.000 0.772 215 P CB 0.673 32.386 31.700 0.022 0.000 0.871 216 I N 3.806 124.395 120.570 0.032 0.000 2.361 216 I HA -0.220 3.956 4.170 0.010 0.000 0.251 216 I C 1.742 177.881 176.117 0.036 0.000 1.133 216 I CA 1.386 62.714 61.300 0.047 0.000 1.413 216 I CB 0.136 38.214 38.000 0.131 0.000 1.073 216 I HN 0.149 nan 8.210 nan 0.000 0.424 217 V N -1.723 118.219 119.914 0.046 0.000 2.759 217 V HA -0.162 3.964 4.120 0.010 0.000 0.256 217 V C 2.045 178.142 176.094 0.004 0.000 1.080 217 V CA 1.847 64.150 62.300 0.006 0.000 1.101 217 V CB -1.895 29.950 31.823 0.036 0.000 0.698 217 V HN 0.639 nan 8.190 nan 0.000 0.477 218 T N -1.740 112.824 114.554 0.016 0.000 3.278 218 T HA 0.401 4.757 4.350 0.010 0.000 0.251 218 T C 0.293 175.004 174.700 0.019 0.000 1.039 218 T CA -0.131 61.977 62.100 0.013 0.000 0.935 218 T CB -0.673 68.203 68.868 0.013 0.000 1.034 218 T HN 0.454 nan 8.240 nan 0.000 0.575 226 D N 3.241 123.571 120.400 -0.116 0.000 2.468 226 D HA 0.601 5.247 4.640 0.010 0.000 0.218 226 D C 0.963 177.170 176.300 -0.155 0.000 1.155 226 D CA 0.019 53.951 54.000 -0.112 0.000 0.924 226 D CB 0.854 nan 40.800 nan 0.000 1.029 226 D HN 0.895 nan 8.370 nan 0.000 0.515 227 L N 0.724 121.783 121.223 -0.275 0.000 2.079 227 L HA -0.167 4.179 4.340 0.010 0.000 0.210 227 L C 3.194 179.909 176.870 -0.259 0.000 1.081 227 L CA 1.849 56.377 54.840 -0.519 0.000 0.752 227 L CB -0.388 41.085 42.059 -0.976 0.000 0.896 227 L HN 0.600 nan 8.230 nan 0.000 0.433 228 A N -0.095 122.653 122.820 -0.120 0.000 1.969 228 A HA -0.075 4.251 4.320 0.010 0.000 0.218 228 A C 2.551 180.171 177.584 0.060 0.000 1.169 228 A CA 1.468 53.525 52.037 0.034 0.000 0.635 228 A CB -0.461 18.552 19.000 0.022 0.000 0.810 228 A HN 0.406 nan 8.150 nan 0.000 0.445 229 A N 0.205 123.034 122.820 0.014 0.000 1.877 229 A HA -0.092 4.234 4.320 0.010 0.000 0.216 229 A C 2.112 179.732 177.584 0.061 0.000 1.186 229 A CA 1.542 53.594 52.037 0.025 0.000 0.620 229 A CB -0.589 18.406 19.000 -0.008 0.000 0.822 229 A HN 0.488 nan 8.150 nan 0.000 0.443 230 I N -0.846 119.767 120.570 0.072 0.000 2.179 230 I HA -0.254 3.922 4.170 0.010 0.000 0.242 230 I C 2.582 178.848 176.117 0.249 0.000 1.088 230 I CA 1.828 63.221 61.300 0.154 0.000 1.357 230 I CB -0.366 37.755 38.000 0.202 0.000 1.051 230 I HN 0.491 nan 8.210 nan 0.000 0.409 231 E N 0.802 121.216 120.200 0.358 0.000 2.153 231 E HA -0.289 4.067 4.350 0.010 0.000 0.194 231 E C 2.099 178.806 176.600 0.179 0.000 0.988 231 E CA 1.266 57.882 56.400 0.360 0.000 0.811 231 E CB 0.054 30.049 29.700 0.492 0.000 0.746 231 E HN 0.424 nan 8.360 nan 0.000 0.466 232 E N 0.191 120.473 120.200 0.137 0.000 2.072 232 E HA -0.248 4.108 4.350 0.010 0.000 0.191 232 E C 1.935 178.569 176.600 0.057 0.000 0.985 232 E CA 1.252 57.708 56.400 0.092 0.000 0.801 232 E CB 0.027 29.774 29.700 0.079 0.000 0.750 232 E HN 0.108 nan 8.360 nan 0.000 0.452 233 E N 0.578 120.812 120.200 0.058 0.000 2.110 233 E HA -0.161 4.195 4.350 0.010 0.000 0.193 233 E C 1.631 178.237 176.600 0.009 0.000 0.988 233 E CA 1.510 57.930 56.400 0.033 0.000 0.804 233 E CB -0.268 29.458 29.700 0.044 0.000 0.745 233 E HN 0.328 nan 8.360 nan 0.000 0.458 234 A N 0.516 123.354 122.820 0.031 0.000 1.841 234 A HA -0.071 4.255 4.320 0.010 0.000 0.214 234 A C 2.578 180.121 177.584 -0.069 0.000 1.195 234 A CA 2.701 54.737 52.037 -0.003 0.000 0.611 234 A CB -1.207 17.807 19.000 0.023 0.000 0.835 234 A HN 0.350 nan 8.150 nan 0.000 0.443 235 R N -0.139 120.327 120.500 -0.057 0.000 2.092 235 R HA -0.050 4.296 4.340 0.010 0.000 0.231 235 R C 2.071 178.170 176.300 -0.334 0.000 1.119 235 R CA 2.191 58.212 56.100 -0.131 0.000 0.970 235 R CB -0.865 29.431 30.300 -0.006 0.000 0.864 235 R HN 0.542 nan 8.270 nan 0.000 0.440 236 K N -0.445 119.829 120.400 -0.209 0.000 2.361 236 K HA 0.164 4.490 4.320 0.010 0.000 0.196 236 K C 2.280 178.702 176.600 -0.297 0.000 1.039 236 K CA 0.717 56.853 56.287 -0.252 0.000 1.001 236 K CB -0.067 32.481 32.500 0.080 0.000 0.795 236 K HN 0.441 nan 8.250 nan 0.000 0.495 237 G N 0.350 109.025 108.800 -0.208 0.000 2.469 237 G HA2 -0.264 3.702 3.960 0.010 0.000 0.220 237 G HA3 -0.264 3.702 3.960 0.010 0.000 0.220 237 G C 1.507 176.299 174.900 -0.180 0.000 1.136 237 G CA 1.109 46.127 45.100 -0.138 0.000 0.759 237 G HN 0.435 nan 8.290 nan 0.000 0.562 238 G N 0.180 108.785 108.800 -0.324 0.000 2.421 238 G HA2 0.004 3.970 3.960 0.010 0.000 0.217 238 G HA3 0.004 3.970 3.960 0.010 0.000 0.217 238 G C 1.477 176.269 174.900 -0.179 0.000 1.143 238 G CA 0.726 45.670 45.100 -0.260 0.000 0.784 238 G HN 0.363 nan 8.290 nan 0.000 0.541 239 F N 1.455 121.405 119.950 0.001 0.000 2.293 239 F HA 0.094 4.628 4.527 0.011 0.000 0.297 239 F C 2.866 178.658 175.800 -0.013 0.000 1.089 239 F CA 1.029 59.025 58.000 -0.006 0.000 1.377 239 F CB -1.264 37.733 39.000 -0.004 0.000 1.051 239 F HN -0.028 nan 8.300 nan 0.000 0.511 240 T N 0.360 114.976 114.554 0.104 0.000 2.684 240 T HA -0.157 4.199 4.350 0.010 0.000 0.267 240 T C 2.294 177.003 174.700 0.016 0.000 1.036 240 T CA 1.707 63.839 62.100 0.054 0.000 1.148 240 T CB -0.712 68.168 68.868 0.019 0.000 0.863 240 T HN 0.088 nan 8.240 nan 0.000 0.436 241 V N 1.433 121.340 119.914 -0.011 0.000 2.307 241 V HA -0.093 4.033 4.120 0.010 0.000 0.245 241 V C 2.398 178.445 176.094 -0.077 0.000 1.045 241 V CA 1.370 63.640 62.300 -0.050 0.000 1.024 241 V CB -0.735 31.056 31.823 -0.053 0.000 0.651 241 V HN 0.323 nan 8.190 nan 0.000 0.449 242 L N 0.621 121.830 121.223 -0.023 0.000 2.046 242 L HA -0.151 4.195 4.340 0.010 0.000 0.208 242 L C 2.181 179.039 176.870 -0.021 0.000 1.077 242 L CA 1.984 56.813 54.840 -0.018 0.000 0.747 242 L CB -1.008 41.094 42.059 0.072 0.000 0.896 242 L HN 0.303 nan 8.230 nan 0.000 0.432 243 N N -0.237 118.476 118.700 0.021 0.000 2.120 243 N HA -0.146 4.600 4.740 0.010 0.000 0.188 243 N C 1.674 177.174 175.510 -0.018 0.000 1.024 243 N CA 1.529 54.588 53.050 0.014 0.000 0.852 243 N CB -0.318 38.194 38.487 0.042 0.000 1.003 243 N HN 0.584 nan 8.380 nan 0.000 0.424 244 G N 1.373 110.151 108.800 -0.036 0.000 2.403 244 G HA2 -0.202 3.764 3.960 0.010 0.000 0.216 244 G HA3 -0.202 3.764 3.960 0.010 0.000 0.216 244 G C 1.356 176.205 174.900 -0.086 0.000 1.154 244 G CA 0.892 45.961 45.100 -0.050 0.000 0.784 244 G HN 0.453 nan 8.290 nan 0.000 0.538 245 K N -1.712 118.585 120.400 -0.171 0.000 2.477 245 K HA 0.434 4.760 4.320 0.010 0.000 0.208 245 K C 1.290 177.727 176.600 -0.273 0.000 1.117 245 K CA 0.653 56.791 56.287 -0.249 0.000 1.039 245 K CB 0.749 33.002 32.500 -0.412 0.000 0.937 245 K HN 0.460 nan 8.250 nan 0.000 0.570 246 G N 0.986 109.675 108.800 -0.183 0.000 2.176 246 G HA2 -0.279 3.687 3.960 0.010 0.000 0.232 246 G HA3 -0.279 3.687 3.960 0.010 0.000 0.232 246 G C -0.194 174.754 174.900 0.080 0.000 0.986 246 G CA 0.570 45.660 45.100 -0.017 0.000 0.643 246 G HN 0.561 nan 8.290 nan 0.000 0.522 247 Y N -2.310 117.978 120.300 -0.021 0.000 2.818 247 Y HA 0.704 5.259 4.550 0.008 0.000 0.341 247 Y C -0.347 175.526 175.900 -0.045 0.000 1.283 247 Y CA -0.673 57.407 58.100 -0.035 0.000 1.075 247 Y CB 0.439 38.862 38.460 -0.062 0.000 1.370 247 Y HN 0.842 nan 8.280 nan 0.000 0.448 248 T N -1.433 113.211 114.554 0.150 0.000 2.886 248 T HA 0.658 5.014 4.350 0.010 0.000 0.292 248 T C -0.218 174.531 174.700 0.081 0.000 1.012 248 T CA 0.083 62.201 62.100 0.029 0.000 0.982 248 T CB 1.697 70.572 68.868 0.011 0.000 1.018 248 T HN 1.469 nan 8.240 nan 0.000 0.451 249 S N 1.538 117.195 115.700 -0.073 0.000 3.770 249 S HA 0.104 4.580 4.470 0.010 0.000 0.238 249 S C 1.175 175.647 174.600 -0.215 0.000 1.143 249 S CA -0.267 57.821 58.200 -0.187 0.000 0.869 249 S CB -0.678 62.323 63.200 -0.332 0.000 1.057 249 S HN 0.611 nan 8.310 nan 0.000 0.507 250 Y N 3.335 123.682 120.300 0.077 0.000 2.165 250 Y HA 0.164 4.721 4.550 0.011 0.000 0.286 250 Y C 2.882 178.797 175.900 0.024 0.000 1.155 250 Y CA 0.767 58.892 58.100 0.042 0.000 1.164 250 Y CB -1.399 37.081 38.460 0.034 0.000 0.978 250 Y HN 0.471 nan 8.280 nan 0.000 0.513 251 G N -0.340 108.542 108.800 0.137 0.000 2.480 251 G HA2 -0.267 3.699 3.960 0.010 0.000 0.216 251 G HA3 -0.267 3.699 3.960 0.010 0.000 0.216 251 G C 1.931 176.858 174.900 0.045 0.000 1.200 251 G CA 1.530 46.678 45.100 0.079 0.000 0.782 251 G HN 0.360 nan 8.290 nan 0.000 0.554 252 V N 1.058 120.985 119.914 0.022 0.000 2.548 252 V HA 0.168 4.294 4.120 0.010 0.000 0.249 252 V C 3.111 179.205 176.094 0.001 0.000 1.055 252 V CA 2.070 64.367 62.300 -0.005 0.000 1.065 252 V CB -0.436 31.372 31.823 -0.026 0.000 0.681 252 V HN 0.454 nan 8.190 nan 0.000 0.462 253 A N -0.509 122.321 122.820 0.016 0.000 1.902 253 A HA -0.193 4.133 4.320 0.010 0.000 0.217 253 A C 2.319 179.924 177.584 0.034 0.000 1.181 253 A CA 2.560 54.611 52.037 0.023 0.000 0.623 253 A CB -1.087 17.942 19.000 0.049 0.000 0.818 253 A HN 0.535 nan 8.150 nan 0.000 0.443 254 T N 0.277 114.861 114.554 0.050 0.000 2.867 254 T HA -0.116 4.240 4.350 0.010 0.000 0.268 254 T C 2.326 177.041 174.700 0.025 0.000 1.057 254 T CA 1.722 63.847 62.100 0.042 0.000 1.136 254 T CB -0.347 68.551 68.868 0.050 0.000 0.874 254 T HN 0.793 nan 8.240 nan 0.000 0.466 255 S N 1.944 117.654 115.700 0.018 0.000 2.368 255 S HA 0.026 4.502 4.470 0.010 0.000 0.224 255 S C 2.435 177.038 174.600 0.004 0.000 1.029 255 S CA 0.907 59.112 58.200 0.008 0.000 0.988 255 S CB -0.573 62.624 63.200 -0.004 0.000 0.838 255 S HN 0.465 nan 8.310 nan 0.000 0.462 256 A N 1.778 124.599 122.820 0.001 0.000 1.898 256 A HA 0.153 4.479 4.320 0.010 0.000 0.216 256 A C 2.246 179.836 177.584 0.011 0.000 1.181 256 A CA 1.361 53.398 52.037 -0.000 0.000 0.620 256 A CB -0.811 18.184 19.000 -0.008 0.000 0.819 256 A HN 0.593 nan 8.150 nan 0.000 0.442 257 I N -1.179 119.401 120.570 0.018 0.000 2.252 257 I HA -0.222 3.954 4.170 0.010 0.000 0.245 257 I C 2.714 178.845 176.117 0.022 0.000 1.102 257 I CA 1.387 62.702 61.300 0.025 0.000 1.385 257 I CB -0.270 37.747 38.000 0.028 0.000 1.064 257 I HN 0.335 nan 8.210 nan 0.000 0.414 258 R N 1.133 121.645 120.500 0.020 0.000 2.081 258 R HA -0.157 4.189 4.340 0.010 0.000 0.235 258 R C 2.322 178.634 176.300 0.021 0.000 1.131 258 R CA 1.584 57.696 56.100 0.020 0.000 0.960 258 R CB -0.171 30.140 30.300 0.019 0.000 0.856 258 R HN 0.306 nan 8.270 nan 0.000 0.436 259 I N 0.325 120.906 120.570 0.019 0.000 2.202 259 I HA -0.218 3.958 4.170 0.010 0.000 0.242 259 I C 2.568 178.697 176.117 0.020 0.000 1.091 259 I CA 1.215 62.527 61.300 0.019 0.000 1.368 259 I CB -0.393 37.616 38.000 0.016 0.000 1.058 259 I HN 0.242 nan 8.210 nan 0.000 0.410 260 A N 0.806 123.638 122.820 0.020 0.000 1.940 260 A HA -0.240 4.086 4.320 0.010 0.000 0.219 260 A C 2.302 179.898 177.584 0.020 0.000 1.176 260 A CA 1.736 53.785 52.037 0.021 0.000 0.631 260 A CB -0.482 18.532 19.000 0.023 0.000 0.814 260 A HN 0.343 nan 8.150 nan 0.000 0.446 261 K N -0.552 119.861 120.400 0.021 0.000 2.148 261 K HA 0.025 4.351 4.320 0.010 0.000 0.204 261 K C 2.234 178.848 176.600 0.023 0.000 1.050 261 K CA 0.898 57.197 56.287 0.020 0.000 0.942 261 K CB -0.241 32.271 32.500 0.021 0.000 0.724 261 K HN 0.455 nan 8.250 nan 0.000 0.446 262 A N 0.974 123.810 122.820 0.026 0.000 1.930 262 A HA -0.081 4.245 4.320 0.010 0.000 0.217 262 A C 2.310 179.914 177.584 0.032 0.000 1.175 262 A CA 1.061 53.118 52.037 0.032 0.000 0.627 262 A CB -0.409 18.610 19.000 0.032 0.000 0.815 262 A HN 0.034 nan 8.150 nan 0.000 0.443 263 V N 0.090 120.018 119.914 0.024 0.000 2.244 263 V HA -0.306 3.820 4.120 0.010 0.000 0.244 263 V C 2.650 178.755 176.094 0.019 0.000 1.042 263 V CA 2.261 64.572 62.300 0.019 0.000 1.006 263 V CB -0.753 31.080 31.823 0.017 0.000 0.641 263 V HN 0.570 nan 8.190 nan 0.000 0.446 264 M N 0.085 119.693 119.600 0.015 0.000 2.149 264 M HA -0.161 4.325 4.480 0.010 0.000 0.261 264 M C 2.074 178.383 176.300 0.015 0.000 1.064 264 M CA 2.147 57.452 55.300 0.008 0.000 1.102 264 M CB -0.531 32.069 32.600 -0.000 0.000 1.369 264 M HN 0.407 nan 8.290 nan 0.000 0.408 265 A N -0.910 121.924 122.820 0.024 0.000 2.251 265 A HA -0.014 4.312 4.320 0.010 0.000 0.209 265 A C 0.585 178.198 177.584 0.049 0.000 1.187 265 A CA 0.445 52.499 52.037 0.029 0.000 0.823 265 A CB -0.271 18.745 19.000 0.027 0.000 0.846 265 A HN 0.540 nan 8.150 nan 0.000 0.486 266 D N -1.895 118.544 120.400 0.066 0.000 2.689 266 D HA -0.214 4.432 4.640 0.010 0.000 0.237 266 D C 0.962 177.387 176.300 0.209 0.000 1.148 266 D CA 0.867 54.943 54.000 0.127 0.000 0.656 266 D CB -1.258 39.612 40.800 0.117 0.000 1.050 266 D HN 0.500 nan 8.370 nan 0.000 0.426 267 A N 0.567 123.477 122.820 0.150 0.000 2.015 267 A HA -0.091 4.235 4.320 0.010 0.000 0.219 267 A C 1.145 178.875 177.584 0.244 0.000 1.163 267 A CA 1.695 53.816 52.037 0.139 0.000 0.646 267 A CB -0.292 18.756 19.000 0.080 0.000 0.806 267 A HN 0.787 nan 8.150 nan 0.000 0.448 268 H N -2.128 116.949 119.070 0.010 0.000 2.826 268 H HA -0.164 4.397 4.556 0.008 0.000 0.306 268 H C 0.381 175.717 175.328 0.014 0.000 1.235 268 H CA -0.029 56.026 56.048 0.010 0.000 1.150 268 H CB -1.792 27.974 29.762 0.006 0.000 1.409 268 H HN 0.726 nan 8.280 nan 0.000 0.420 269 A N 1.430 124.307 122.820 0.095 0.000 2.309 269 A HA 0.335 4.661 4.320 0.010 0.000 0.298 269 A C 0.526 178.138 177.584 0.048 0.000 1.165 269 A CA -0.496 51.581 52.037 0.067 0.000 0.821 269 A CB 0.819 19.852 19.000 0.054 0.000 1.102 269 A HN 0.454 nan 8.150 nan 0.000 0.500 270 E N 2.263 122.494 120.200 0.053 0.000 2.223 270 E HA 0.495 4.851 4.350 0.010 0.000 0.282 270 E C -1.379 175.252 176.600 0.053 0.000 1.046 270 E CA -0.035 56.392 56.400 0.045 0.000 0.857 270 E CB 0.348 30.085 29.700 0.063 0.000 1.055 270 E HN 0.588 nan 8.360 nan 0.000 0.409 271 L N 3.996 125.236 121.223 0.028 0.000 2.422 271 L HA 0.384 4.730 4.340 0.010 0.000 0.264 271 L C -0.608 176.257 176.870 -0.010 0.000 0.984 271 L CA -1.144 53.716 54.840 0.033 0.000 0.819 271 L CB 2.080 44.156 42.059 0.028 0.000 1.330 271 L HN 0.325 nan 8.230 nan 0.000 0.410 272 V N 4.558 124.471 119.914 -0.001 0.000 2.408 272 V HA 0.589 4.715 4.120 0.010 0.000 0.267 272 V C -0.266 175.820 176.094 -0.014 0.000 1.047 272 V CA -0.006 62.253 62.300 -0.068 0.000 0.937 272 V CB 1.230 33.014 31.823 -0.065 0.000 0.999 272 V HN 0.521 nan 8.190 nan 0.000 0.472 273 V N 3.285 123.200 119.914 0.001 0.000 3.181 273 V HA 0.677 4.803 4.120 0.010 0.000 0.308 273 V C -0.202 175.931 176.094 0.065 0.000 1.214 273 V CA -0.613 61.705 62.300 0.030 0.000 1.053 273 V CB 1.724 33.570 31.823 0.038 0.000 1.069 273 V HN 0.765 nan 8.190 nan 0.000 0.441 274 S N 2.258 118.014 115.700 0.092 0.000 2.422 274 S HA 0.531 5.007 4.470 0.010 0.000 0.283 274 S C -0.228 174.532 174.600 0.266 0.000 1.163 274 S CA -0.054 58.245 58.200 0.165 0.000 1.054 274 S CB -1.270 62.019 63.200 0.148 0.000 0.967 274 S HN 1.202 nan 8.310 nan 0.000 0.499 275 N N 2.741 121.560 118.700 0.198 0.000 2.357 275 N HA 0.397 5.143 4.740 0.010 0.000 0.284 275 N C -1.069 174.304 175.510 -0.228 0.000 1.236 275 N CA -1.186 51.914 53.050 0.082 0.000 0.774 275 N CB 1.040 39.548 38.487 0.035 0.000 1.534 275 N HN 0.417 nan 8.380 nan 0.000 0.478 276 R N 1.482 121.615 120.500 -0.612 0.000 2.235 276 R HA 0.260 4.606 4.340 0.010 0.000 0.338 276 R C -0.493 175.615 176.300 -0.320 0.000 1.087 276 R CA -0.502 55.200 56.100 -0.664 0.000 0.948 276 R CB 0.309 30.036 30.300 -0.955 0.000 1.099 276 R HN 0.575 nan 8.270 nan 0.000 0.483 277 R N 2.289 122.643 120.500 -0.243 0.000 2.490 277 R HA 0.048 4.394 4.340 0.010 0.000 0.278 277 R C 0.492 176.689 176.300 -0.171 0.000 1.069 277 R CA -0.682 55.296 56.100 -0.202 0.000 1.080 277 R CB 0.807 30.957 30.300 -0.250 0.000 1.030 277 R HN 0.610 nan 8.270 nan 0.000 0.491 278 D N 1.804 122.120 120.400 -0.140 0.000 2.117 278 D HA -0.182 4.464 4.640 0.010 0.000 0.197 278 D C 1.277 177.519 176.300 -0.098 0.000 0.987 278 D CA 1.616 55.552 54.000 -0.105 0.000 0.829 278 D CB -0.057 40.693 40.800 -0.085 0.000 0.961 278 D HN 0.638 nan 8.370 nan 0.000 0.460 279 D N 0.122 120.455 120.400 -0.111 0.000 2.263 279 D HA -0.159 4.487 4.640 0.010 0.000 0.208 279 D C 1.811 178.058 176.300 -0.088 0.000 0.971 279 D CA 0.723 54.665 54.000 -0.095 0.000 0.867 279 D CB -0.260 40.473 40.800 -0.111 0.000 0.929 279 D HN 0.167 nan 8.370 nan 0.000 0.492 280 M N -0.496 119.040 119.600 -0.107 0.000 2.447 280 M HA 0.180 4.666 4.480 0.010 0.000 0.266 280 M C 1.909 178.168 176.300 -0.068 0.000 1.120 280 M CA 1.260 56.512 55.300 -0.081 0.000 1.166 280 M CB -0.832 31.710 32.600 -0.095 0.000 1.349 280 M HN 0.344 nan 8.290 nan 0.000 0.463 281 G N 1.662 110.406 108.800 -0.092 0.000 2.168 281 G HA2 -0.263 3.703 3.960 0.010 0.000 0.263 281 G HA3 -0.263 3.703 3.960 0.010 0.000 0.263 281 G C 0.062 174.905 174.900 -0.095 0.000 0.977 281 G CA 1.020 46.070 45.100 -0.083 0.000 0.659 281 G HN 0.444 nan 8.290 nan 0.000 0.533 282 M N -1.464 118.071 119.600 -0.109 0.000 2.520 282 M HA 0.695 5.181 4.480 0.010 0.000 0.280 282 M C -0.972 175.281 176.300 -0.078 0.000 1.232 282 M CA -1.891 53.356 55.300 -0.088 0.000 0.892 282 M CB 0.813 33.403 32.600 -0.018 0.000 1.728 282 M HN 0.103 nan 8.290 nan 0.000 0.475 283 Y N 3.752 124.009 120.300 -0.073 0.000 2.511 283 Y HA 0.480 5.036 4.550 0.009 0.000 0.332 283 Y C -0.227 175.687 175.900 0.024 0.000 1.177 283 Y CA 0.564 58.651 58.100 -0.021 0.000 1.422 283 Y CB 0.434 38.881 38.460 -0.022 0.000 1.271 283 Y HN 0.656 nan 8.280 nan 0.000 0.550 284 L N -0.754 120.578 121.223 0.181 0.000 2.794 284 L HA 0.529 4.875 4.340 0.010 0.000 0.261 284 L C -0.886 176.072 176.870 0.146 0.000 0.989 284 L CA -1.288 53.651 54.840 0.164 0.000 0.900 284 L CB 1.323 43.475 42.059 0.155 0.000 1.473 284 L HN 0.234 nan 8.230 nan 0.000 0.414 285 S N 0.933 116.710 115.700 0.128 0.000 2.523 285 S HA 0.730 5.206 4.470 0.010 0.000 0.275 285 S C -1.236 173.424 174.600 0.100 0.000 1.281 285 S CA 0.019 58.273 58.200 0.088 0.000 1.050 285 S CB 0.088 63.310 63.200 0.037 0.000 0.937 285 S HN 0.699 nan 8.310 nan 0.000 0.492 286 Y N 3.213 123.457 120.300 -0.094 0.000 2.465 286 Y HA 0.294 4.850 4.550 0.010 0.000 0.323 286 Y C -2.771 173.005 175.900 -0.206 0.000 1.191 286 Y CA -1.813 56.191 58.100 -0.160 0.000 1.082 286 Y CB 1.419 39.817 38.460 -0.103 0.000 1.334 286 Y HN 0.423 nan 8.280 nan 0.000 0.449 287 P HA 0.324 nan 4.420 nan 0.000 0.265 287 P C -1.070 176.210 177.300 -0.034 0.000 1.187 287 P CA 0.604 63.527 63.100 -0.295 0.000 0.766 287 P CB 0.802 32.079 31.700 -0.704 0.000 0.820 288 A N 3.282 126.087 122.820 -0.026 0.000 2.593 288 A HA 0.693 5.019 4.320 0.010 0.000 0.290 288 A C -1.194 176.386 177.584 -0.007 0.000 1.126 288 A CA -0.627 51.411 52.037 0.001 0.000 0.695 288 A CB 1.177 20.182 19.000 0.008 0.000 1.290 288 A HN 0.339 nan 8.150 nan 0.000 0.414 289 I N 1.902 122.462 120.570 -0.016 0.000 2.321 289 I HA 0.351 4.527 4.170 0.010 0.000 0.291 289 I C -0.737 175.343 176.117 -0.061 0.000 0.998 289 I CA -0.340 60.943 61.300 -0.029 0.000 1.227 289 I CB 0.786 38.765 38.000 -0.034 0.000 1.368 289 I HN 0.302 nan 8.210 nan 0.000 0.466 290 I N 5.250 125.792 120.570 -0.046 0.000 2.377 290 I HA 0.723 4.899 4.170 0.010 0.000 0.293 290 I C 0.645 176.718 176.117 -0.073 0.000 0.987 290 I CA -0.182 61.092 61.300 -0.044 0.000 1.185 290 I CB 1.265 39.264 38.000 -0.001 0.000 1.341 290 I HN 0.671 nan 8.210 nan 0.000 0.455 291 G N 4.707 113.452 108.800 -0.092 0.000 2.870 291 G HA2 0.364 4.330 3.960 0.010 0.000 0.299 291 G HA3 0.364 4.330 3.960 0.010 0.000 0.299 291 G C 0.404 175.293 174.900 -0.019 0.000 1.324 291 G CA -0.600 44.457 45.100 -0.073 0.000 0.808 291 G HN 0.490 nan 8.290 nan 0.000 0.535 292 R N -0.614 119.894 120.500 0.012 0.000 2.200 292 R HA -0.052 4.294 4.340 0.010 0.000 0.234 292 R C 0.554 176.855 176.300 0.002 0.000 1.127 292 R CA 1.625 57.732 56.100 0.012 0.000 0.989 292 R CB 0.074 30.388 30.300 0.024 0.000 0.869 292 R HN 0.407 nan 8.270 nan 0.000 0.459 293 D N -0.701 119.705 120.400 0.010 0.000 2.388 293 D HA 0.170 4.816 4.640 0.010 0.000 0.221 293 D C 0.753 177.122 176.300 0.116 0.000 1.133 293 D CA 0.807 54.838 54.000 0.052 0.000 0.831 293 D CB 0.966 41.817 40.800 0.086 0.000 0.962 293 D HN 0.440 nan 8.370 nan 0.000 0.502 294 G N 0.558 109.389 108.800 0.053 0.000 2.503 294 G HA2 -0.281 3.685 3.960 0.010 0.000 0.235 294 G HA3 -0.281 3.685 3.960 0.010 0.000 0.235 294 G C -0.186 174.747 174.900 0.055 0.000 1.179 294 G CA -0.315 44.827 45.100 0.069 0.000 0.944 294 G HN 0.123 nan 8.290 nan 0.000 0.580 295 V N 2.542 122.514 119.914 0.097 0.000 2.421 295 V HA 0.326 4.452 4.120 0.010 0.000 0.271 295 V C 1.716 177.793 176.094 -0.029 0.000 1.031 295 V CA 0.797 63.118 62.300 0.035 0.000 1.032 295 V CB 0.590 32.446 31.823 0.054 0.000 1.009 295 V HN 0.602 nan 8.190 nan 0.000 0.477 296 L N 3.804 124.970 121.223 -0.096 0.000 2.416 296 L HA 0.527 4.873 4.340 0.010 0.000 0.216 296 L C 0.924 177.725 176.870 -0.114 0.000 1.098 296 L CA 0.747 55.497 54.840 -0.150 0.000 0.840 296 L CB -0.045 41.857 42.059 -0.263 0.000 0.981 296 L HN 0.743 nan 8.230 nan 0.000 0.462 297 A N -0.251 122.520 122.820 -0.081 0.000 2.608 297 A HA 0.570 4.896 4.320 0.010 0.000 0.292 297 A C -1.241 176.320 177.584 -0.039 0.000 1.066 297 A CA -0.664 51.339 52.037 -0.056 0.000 0.676 297 A CB 1.109 20.086 19.000 -0.037 0.000 1.277 297 A HN 0.063 nan 8.150 nan 0.000 0.413 298 E N 0.394 120.571 120.200 -0.038 0.000 2.250 298 E HA 0.588 4.944 4.350 0.010 0.000 0.269 298 E C 0.205 176.809 176.600 0.006 0.000 1.018 298 E CA -0.389 55.993 56.400 -0.030 0.000 0.873 298 E CB 1.564 31.217 29.700 -0.078 0.000 1.134 298 E HN 0.773 nan 8.360 nan 0.000 0.403 299 T N -1.587 113.004 114.554 0.061 0.000 2.937 299 T HA 0.532 4.888 4.350 0.010 0.000 0.283 299 T C -0.168 174.633 174.700 0.168 0.000 1.012 299 T CA -0.759 61.395 62.100 0.091 0.000 0.997 299 T CB 1.576 70.483 68.868 0.065 0.000 1.136 299 T HN 0.260 nan 8.240 nan 0.000 0.551 300 T N 1.716 116.360 114.554 0.150 0.000 2.881 300 T HA 0.551 4.907 4.350 0.010 0.000 0.291 300 T C -0.632 174.165 174.700 0.162 0.000 0.990 300 T CA -0.606 61.597 62.100 0.171 0.000 0.976 300 T CB 0.611 69.530 68.868 0.085 0.000 0.970 300 T HN 0.528 nan 8.240 nan 0.000 0.438 301 L N 2.420 123.777 121.223 0.223 0.000 2.325 301 L HA 0.525 4.871 4.340 0.010 0.000 0.278 301 L C -0.241 176.705 176.870 0.127 0.000 1.023 301 L CA -1.035 53.876 54.840 0.118 0.000 0.811 301 L CB 1.372 43.424 42.059 -0.012 0.000 1.249 301 L HN 0.523 nan 8.230 nan 0.000 0.431 302 D N 4.166 124.623 120.400 0.095 0.000 2.500 302 D HA 0.329 4.975 4.640 0.010 0.000 0.219 302 D C -0.160 176.195 176.300 0.092 0.000 1.137 302 D CA -0.011 54.041 54.000 0.087 0.000 0.946 302 D CB 0.659 41.500 40.800 0.069 0.000 1.022 302 D HN 0.219 nan 8.370 nan 0.000 0.518 303 L N 1.264 122.553 121.223 0.110 0.000 2.395 303 L HA 0.235 4.581 4.340 0.010 0.000 0.269 303 L C 1.660 178.592 176.870 0.102 0.000 1.133 303 L CA -0.647 54.266 54.840 0.121 0.000 0.812 303 L CB 0.826 42.981 42.059 0.160 0.000 1.125 303 L HN 0.230 nan 8.230 nan 0.000 0.452 304 T N -2.332 112.283 114.554 0.102 0.000 2.680 304 T HA 0.002 4.358 4.350 0.010 0.000 0.314 304 T C 1.345 176.084 174.700 0.064 0.000 1.045 304 T CA -0.007 62.140 62.100 0.078 0.000 1.025 304 T CB 0.681 69.597 68.868 0.080 0.000 1.000 304 T HN 0.809 nan 8.240 nan 0.000 0.535 305 T N -0.986 113.596 114.554 0.045 0.000 2.788 305 T HA -0.126 4.230 4.350 0.010 0.000 0.268 305 T C 1.457 176.165 174.700 0.013 0.000 1.044 305 T CA 1.384 63.502 62.100 0.030 0.000 1.139 305 T CB -0.606 68.276 68.868 0.023 0.000 0.867 305 T HN 0.691 nan 8.240 nan 0.000 0.454 306 D N 1.762 122.168 120.400 0.010 0.000 2.104 306 D HA -0.134 4.512 4.640 0.010 0.000 0.194 306 D C 2.179 178.434 176.300 -0.075 0.000 0.994 306 D CA 1.489 55.477 54.000 -0.020 0.000 0.830 306 D CB -0.114 40.691 40.800 0.009 0.000 0.959 306 D HN 0.602 nan 8.370 nan 0.000 0.452 307 E N 0.612 120.801 120.200 -0.018 0.000 2.107 307 E HA -0.145 4.211 4.350 0.010 0.000 0.191 307 E C 2.290 178.898 176.600 0.012 0.000 0.982 307 E CA 0.570 56.957 56.400 -0.022 0.000 0.809 307 E CB 0.008 29.826 29.700 0.198 0.000 0.756 307 E HN 0.354 nan 8.360 nan 0.000 0.459 308 Q N 0.335 120.171 119.800 0.061 0.000 2.084 308 Q HA -0.190 4.156 4.340 0.010 0.000 0.202 308 Q C 2.453 178.469 176.000 0.026 0.000 0.978 308 Q CA 1.738 57.593 55.803 0.086 0.000 0.844 308 Q CB -0.349 28.435 28.738 0.076 0.000 0.898 308 Q HN 0.387 nan 8.270 nan 0.000 0.426 309 E N 2.525 122.708 120.200 -0.028 0.000 2.070 309 E HA -0.257 4.099 4.350 0.010 0.000 0.197 309 E C 1.746 178.289 176.600 -0.095 0.000 1.004 309 E CA 1.767 58.135 56.400 -0.053 0.000 0.805 309 E CB -0.654 nan 29.700 nan 0.000 0.744 309 E HN 0.400 nan 8.360 nan 0.000 0.451 310 K N -0.693 119.569 120.400 -0.231 0.000 2.057 310 K HA -0.018 4.308 4.320 0.010 0.000 0.207 310 K C 2.339 178.874 176.600 -0.107 0.000 1.049 310 K CA 1.178 57.250 56.287 -0.359 0.000 0.931 310 K CB -0.276 31.607 32.500 -1.028 0.000 0.714 310 K HN 0.275 nan 8.250 nan 0.000 0.440 311 L N 1.497 122.752 121.223 0.052 0.000 2.042 311 L HA -0.163 4.183 4.340 0.010 0.000 0.210 311 L C 2.004 178.986 176.870 0.187 0.000 1.076 311 L CA 1.547 56.592 54.840 0.341 0.000 0.749 311 L CB -0.297 41.993 42.059 0.385 0.000 0.893 311 L HN 0.105 nan 8.230 nan 0.000 0.432 312 L N -1.289 119.986 121.223 0.087 0.000 2.291 312 L HA -0.163 4.183 4.340 0.010 0.000 0.214 312 L C 2.985 179.853 176.870 -0.003 0.000 1.120 312 L CA 1.019 55.884 54.840 0.041 0.000 0.799 312 L CB -1.144 40.921 42.059 0.009 0.000 0.925 312 L HN 0.448 nan 8.230 nan 0.000 0.446 313 Q N -0.049 119.738 119.800 -0.022 0.000 2.050 313 Q HA -0.215 4.131 4.340 0.010 0.000 0.202 313 Q C 2.386 178.332 176.000 -0.090 0.000 0.980 313 Q CA 2.250 57.970 55.803 -0.137 0.000 0.840 313 Q CB -1.177 27.517 28.738 -0.073 0.000 0.898 313 Q HN 0.519 nan 8.270 nan 0.000 0.424 314 S N 0.196 116.018 115.700 0.203 0.000 2.370 314 S HA -0.175 4.301 4.470 0.010 0.000 0.226 314 S C 2.085 176.839 174.600 0.257 0.000 1.033 314 S CA 1.029 59.453 58.200 0.373 0.000 1.011 314 S CB -0.270 63.144 63.200 0.358 0.000 0.852 314 S HN 0.621 nan 8.310 nan 0.000 0.457 315 R N 1.509 122.102 120.500 0.155 0.000 2.083 315 R HA -0.136 4.210 4.340 0.010 0.000 0.237 315 R C 1.428 177.778 176.300 0.084 0.000 1.137 315 R CA 1.811 57.977 56.100 0.110 0.000 0.951 315 R CB -0.935 29.405 30.300 0.067 0.000 0.851 315 R HN 0.369 nan 8.270 nan 0.000 0.434 316 D N -0.561 119.841 120.400 0.003 0.000 2.097 316 D HA -0.166 4.480 4.640 0.010 0.000 0.197 316 D C 1.949 178.260 176.300 0.018 0.000 0.984 316 D CA 1.157 55.131 54.000 -0.043 0.000 0.826 316 D CB -0.461 40.240 40.800 -0.164 0.000 0.973 316 D HN 0.218 nan 8.370 nan 0.000 0.460 317 Y N 1.342 121.698 120.300 0.094 0.000 2.081 317 Y HA -0.159 4.397 4.550 0.010 0.000 0.280 317 Y C 2.562 178.558 175.900 0.160 0.000 1.163 317 Y CA 0.590 58.753 58.100 0.105 0.000 1.135 317 Y CB -0.852 37.674 38.460 0.110 0.000 0.970 317 Y HN -0.019 nan 8.280 nan 0.000 0.498 318 I N -0.620 120.172 120.570 0.369 0.000 2.163 318 I HA -0.338 3.838 4.170 0.010 0.000 0.243 318 I C 2.514 178.801 176.117 0.284 0.000 1.085 318 I CA 1.721 63.211 61.300 0.316 0.000 1.347 318 I CB -0.523 37.627 38.000 0.250 0.000 1.044 318 I HN 0.172 nan 8.210 nan 0.000 0.408 319 Q N 1.127 121.058 119.800 0.217 0.000 2.077 319 Q HA -0.292 4.053 4.340 0.010 0.000 0.206 319 Q C 2.156 178.303 176.000 0.246 0.000 0.989 319 Q CA 2.004 57.930 55.803 0.204 0.000 0.853 319 Q CB -0.405 28.408 28.738 0.124 0.000 0.907 319 Q HN 0.509 nan 8.270 nan 0.000 0.418 320 Q N -0.988 118.929 119.800 0.196 0.000 2.046 320 Q HA -0.173 4.173 4.340 0.010 0.000 0.200 320 Q C 1.887 177.988 176.000 0.169 0.000 0.975 320 Q CA 1.237 57.134 55.803 0.157 0.000 0.836 320 Q CB 0.031 28.845 28.738 0.128 0.000 0.896 320 Q HN 0.291 nan 8.270 nan 0.000 0.428 321 R N -0.058 120.582 120.500 0.233 0.000 2.081 321 R HA -0.140 4.206 4.340 0.010 0.000 0.235 321 R C 2.155 178.578 176.300 0.206 0.000 1.131 321 R CA 1.170 57.422 56.100 0.253 0.000 0.960 321 R CB -1.239 29.330 30.300 0.448 0.000 0.856 321 R HN 0.346 nan 8.270 nan 0.000 0.436 322 F N 2.981 122.998 119.950 0.111 0.000 2.095 322 F HA -0.208 4.325 4.527 0.010 0.000 0.298 322 F C 1.713 177.518 175.800 0.009 0.000 1.104 322 F CA 1.656 59.684 58.000 0.046 0.000 1.232 322 F CB -0.206 38.825 39.000 0.052 0.000 0.987 322 F HN -0.072 nan 8.300 nan 0.000 0.475 323 D N 0.580 121.009 120.400 0.048 0.000 2.116 323 D HA -0.210 4.436 4.640 0.010 0.000 0.193 323 D C 2.140 178.347 176.300 -0.155 0.000 0.998 323 D CA 1.946 55.899 54.000 -0.078 0.000 0.836 323 D CB -0.472 40.365 40.800 0.062 0.000 0.951 323 D HN 0.531 nan 8.370 nan 0.000 0.449 324 E N -0.108 120.052 120.200 -0.067 0.000 2.085 324 E HA -0.177 4.179 4.350 0.010 0.000 0.194 324 E C 2.086 178.610 176.600 -0.126 0.000 0.994 324 E CA 0.587 56.948 56.400 -0.066 0.000 0.801 324 E CB -0.010 29.687 29.700 -0.005 0.000 0.743 324 E HN 0.205 nan 8.360 nan 0.000 0.453 325 I N 0.129 120.596 120.570 -0.172 0.000 3.030 325 I HA -0.092 4.084 4.170 0.010 0.000 0.270 325 I C 2.008 177.930 176.117 -0.325 0.000 1.211 325 I CA 0.422 61.603 61.300 -0.198 0.000 1.479 325 I CB 0.318 38.241 38.000 -0.128 0.000 1.105 325 I HN -0.091 nan 8.210 nan 0.000 0.447 326 V N 1.288 120.852 119.914 -0.583 0.000 2.568 326 V HA -0.302 3.824 4.120 0.010 0.000 0.253 326 V C 2.211 178.087 176.094 -0.365 0.000 1.072 326 V CA 2.727 64.629 62.300 -0.664 0.000 1.084 326 V CB -1.126 29.969 31.823 -1.214 0.000 0.676 326 V HN 0.645 nan 8.190 nan 0.000 0.469 327 D N -2.419 117.830 120.400 -0.252 0.000 2.194 327 D HA -0.162 4.484 4.640 0.010 0.000 0.204 327 D C 2.059 178.299 176.300 -0.100 0.000 0.964 327 D CA 1.485 55.403 54.000 -0.137 0.000 0.846 327 D CB -0.748 39.989 40.800 -0.105 0.000 0.962 327 D HN 0.519 nan 8.370 nan 0.000 0.490 328 T N 0.242 114.728 114.554 -0.113 0.000 2.833 328 T HA 0.089 4.445 4.350 0.010 0.000 0.269 328 T C 1.307 175.957 174.700 -0.084 0.000 1.054 328 T CA 0.068 62.114 62.100 -0.089 0.000 1.135 328 T CB -0.382 68.430 68.868 -0.094 0.000 0.869 328 T HN 0.362 nan 8.240 nan 0.000 0.466 329 L N 0.000 121.165 121.223 -0.097 0.000 2.949 329 L HA 0.000 4.346 4.340 0.010 0.000 0.249 329 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 329 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502