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 3m6g_1_A DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPXXXXXXX XXXXXXSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.904 174.700 0.340 0.000 1.109 6 T CA 0.000 62.249 62.100 0.248 0.000 1.349 6 T CB 0.000 69.020 68.868 0.254 0.000 0.612 7 A N 3.204 126.164 122.820 0.233 0.000 2.407 7 A HA 0.776 5.096 4.320 0.001 0.000 0.248 7 A C 0.036 177.740 177.584 0.200 0.000 1.082 7 A CA -0.407 51.742 52.037 0.187 0.000 0.785 7 A CB 0.091 19.267 19.000 0.293 0.000 1.020 7 A HN 0.776 nan 8.150 nan 0.000 0.489 8 L N 1.630 122.921 121.223 0.113 0.000 2.343 8 L HA 0.577 4.918 4.340 0.001 0.000 0.275 8 L C -0.678 176.236 176.870 0.074 0.000 1.056 8 L CA -0.846 54.008 54.840 0.023 0.000 0.804 8 L CB 1.496 43.539 42.059 -0.025 0.000 1.203 8 L HN 0.376 nan 8.230 nan 0.000 0.440 9 V N 1.095 121.033 119.914 0.039 0.000 2.443 9 V HA 0.302 4.422 4.120 0.001 0.000 0.293 9 V C -0.665 175.516 176.094 0.145 0.000 1.021 9 V CA -0.452 61.830 62.300 -0.030 0.000 0.848 9 V CB 1.640 33.170 31.823 -0.487 0.000 0.998 9 V HN 0.843 nan 8.190 nan 0.000 0.424 10 C N 3.430 122.792 119.300 0.103 0.000 2.316 10 C HA 0.503 4.963 4.460 0.001 0.000 0.324 10 C C -0.114 174.966 174.990 0.150 0.000 1.226 10 C CA -0.714 58.387 59.018 0.138 0.000 1.450 10 C CB 0.634 28.410 27.740 0.061 0.000 2.123 10 C HN 0.898 nan 8.230 nan 0.000 0.454 11 D N 2.748 123.267 120.400 0.198 0.000 2.443 11 D HA 0.196 4.836 4.640 0.001 0.000 0.221 11 D C -0.275 176.075 176.300 0.083 0.000 1.097 11 D CA -0.109 53.981 54.000 0.151 0.000 0.865 11 D CB 0.269 41.200 40.800 0.220 0.000 1.034 11 D HN 0.553 nan 8.370 nan 0.000 0.511 12 N N 2.371 121.120 118.700 0.082 0.000 2.448 12 N HA 0.445 5.186 4.740 0.001 0.000 0.250 12 N C 0.300 175.799 175.510 -0.018 0.000 1.136 12 N CA -0.516 52.548 53.050 0.023 0.000 0.953 12 N CB 1.587 40.126 38.487 0.086 0.000 1.251 12 N HN 0.355 nan 8.380 nan 0.000 0.502 13 G N -0.217 108.549 108.800 -0.056 0.000 2.437 13 G HA2 0.234 4.195 3.960 0.001 0.000 0.319 13 G HA3 0.234 4.195 3.960 0.001 0.000 0.319 13 G C 0.883 175.750 174.900 -0.055 0.000 1.158 13 G CA -0.792 44.283 45.100 -0.041 0.000 0.899 13 G HN 0.474 nan 8.290 nan 0.000 0.502 14 S N 0.414 116.094 115.700 -0.033 0.000 2.399 14 S HA -0.071 4.399 4.470 0.001 0.000 0.231 14 S C 2.063 176.670 174.600 0.012 0.000 1.022 14 S CA 1.352 59.532 58.200 -0.035 0.000 0.983 14 S CB -0.137 63.034 63.200 -0.049 0.000 0.803 14 S HN 0.839 nan 8.310 nan 0.000 0.480 15 G N 0.470 109.273 108.800 0.005 0.000 2.727 15 G HA2 0.492 4.452 3.960 0.001 0.000 0.203 15 G HA3 0.492 4.452 3.960 0.001 0.000 0.203 15 G C 0.244 175.134 174.900 -0.016 0.000 1.117 15 G CA -0.294 44.835 45.100 0.049 0.000 0.817 15 G HN 0.399 nan 8.290 nan 0.000 0.553 16 L N 1.429 122.610 121.223 -0.069 0.000 2.385 16 L HA 0.502 4.843 4.340 0.001 0.000 0.273 16 L C -0.766 175.963 176.870 -0.235 0.000 0.990 16 L CA -0.982 53.771 54.840 -0.144 0.000 0.821 16 L CB 2.946 44.958 42.059 -0.078 0.000 1.279 16 L HN -0.214 nan 8.230 nan 0.000 0.412 17 V N 2.898 122.513 119.914 -0.500 0.000 2.461 17 V HA 0.240 4.360 4.120 0.001 0.000 0.275 17 V C -0.094 175.738 176.094 -0.436 0.000 1.047 17 V CA -0.432 61.533 62.300 -0.558 0.000 0.955 17 V CB 1.260 32.495 31.823 -0.979 0.000 0.988 17 V HN 0.566 nan 8.190 nan 0.000 0.471 18 K N 3.938 124.233 120.400 -0.175 0.000 2.307 18 K HA 0.812 5.132 4.320 0.001 0.000 0.263 18 K C -0.423 176.153 176.600 -0.039 0.000 0.973 18 K CA 0.039 56.248 56.287 -0.130 0.000 0.846 18 K CB 1.889 34.394 32.500 0.009 0.000 1.100 18 K HN 0.869 nan 8.250 nan 0.000 0.438 19 A N 1.570 124.291 122.820 -0.165 0.000 2.539 19 A HA 0.943 5.264 4.320 0.001 0.000 0.296 19 A C -0.406 177.101 177.584 -0.128 0.000 1.073 19 A CA -0.138 51.906 52.037 0.012 0.000 0.700 19 A CB 1.765 20.771 19.000 0.010 0.000 1.296 19 A HN 0.709 nan 8.150 nan 0.000 0.405 20 G N -0.579 108.281 108.800 0.100 0.000 2.364 20 G HA2 0.524 4.485 3.960 0.001 0.000 0.286 20 G HA3 0.524 4.485 3.960 0.001 0.000 0.286 20 G C -1.765 173.075 174.900 -0.100 0.000 1.241 20 G CA -0.593 44.450 45.100 -0.094 0.000 0.887 20 G HN 0.697 nan 8.290 nan 0.000 0.484 21 F N 1.500 121.696 119.950 0.411 0.000 2.458 21 F HA 0.703 5.230 4.527 0.000 0.000 0.336 21 F C 0.928 176.875 175.800 0.246 0.000 1.114 21 F CA -0.265 57.882 58.000 0.245 0.000 0.987 21 F CB 2.114 41.194 39.000 0.132 0.000 1.130 21 F HN 0.662 nan 8.300 nan 0.000 0.458 22 A N 1.883 124.856 122.820 0.255 0.000 2.540 22 A HA 0.434 4.755 4.320 0.001 0.000 0.239 22 A C 1.237 178.915 177.584 0.155 0.000 1.061 22 A CA 0.855 52.950 52.037 0.097 0.000 0.758 22 A CB -0.655 18.401 19.000 0.093 0.000 0.991 22 A HN 1.586 nan 8.150 nan 0.000 0.502 23 G N 1.952 110.809 108.800 0.095 0.000 2.254 23 G HA2 -0.177 3.783 3.960 0.001 0.000 0.225 23 G HA3 -0.177 3.783 3.960 0.001 0.000 0.225 23 G C -0.030 174.964 174.900 0.157 0.000 1.003 23 G CA 0.291 45.456 45.100 0.108 0.000 0.622 23 G HN 0.803 nan 8.290 nan 0.000 0.507 24 D N 1.032 121.597 120.400 0.275 0.000 2.313 24 D HA 0.454 5.094 4.640 0.001 0.000 0.247 24 D C 1.195 177.716 176.300 0.367 0.000 1.094 24 D CA 0.262 54.448 54.000 0.309 0.000 0.925 24 D CB 1.017 42.044 40.800 0.377 0.000 1.188 24 D HN 0.327 nan 8.370 nan 0.000 0.430 25 D N -0.655 119.887 120.400 0.236 0.000 2.339 25 D HA 0.198 4.838 4.640 0.001 0.000 0.217 25 D C -0.156 176.276 176.300 0.220 0.000 1.050 25 D CA -0.230 53.904 54.000 0.223 0.000 0.856 25 D CB 0.207 41.080 40.800 0.122 0.000 0.922 25 D HN 0.276 nan 8.370 nan 0.000 0.518 26 A N 0.291 123.148 122.820 0.062 0.000 2.606 26 A HA 0.613 4.934 4.320 0.001 0.000 0.293 26 A C -2.935 173.984 177.584 -1.108 0.000 1.082 26 A CA -1.518 50.302 52.037 -0.362 0.000 0.685 26 A CB 1.362 20.177 19.000 -0.308 0.000 1.284 26 A HN -0.063 nan 8.150 nan 0.000 0.408 27 P HA 0.195 nan 4.420 nan 0.000 0.271 27 P C 0.227 177.045 177.300 -0.802 0.000 1.220 27 P CA -0.045 61.994 63.100 -1.768 0.000 0.768 27 P CB 1.163 31.898 31.700 -1.609 0.000 0.848 28 R N 3.411 123.621 120.500 -0.483 0.000 2.115 28 R HA 0.058 4.398 4.340 0.001 0.000 0.230 28 R C 0.425 176.623 176.300 -0.170 0.000 1.111 28 R CA 1.312 57.291 56.100 -0.202 0.000 0.976 28 R CB -0.370 29.934 30.300 0.006 0.000 0.870 28 R HN 0.612 nan 8.270 nan 0.000 0.445 29 A N -0.239 122.467 122.820 -0.191 0.000 2.359 29 A HA 0.625 4.946 4.320 0.001 0.000 0.303 29 A C -1.482 176.072 177.584 -0.050 0.000 1.066 29 A CA -0.689 51.328 52.037 -0.033 0.000 0.730 29 A CB 1.956 21.008 19.000 0.087 0.000 1.211 29 A HN 0.004 nan 8.150 nan 0.000 0.439 30 V N 3.467 123.394 119.914 0.021 0.000 2.482 30 V HA 0.745 4.865 4.120 0.001 0.000 0.295 30 V C -0.894 175.276 176.094 0.127 0.000 1.026 30 V CA -0.353 61.930 62.300 -0.028 0.000 0.856 30 V CB 0.584 32.386 31.823 -0.035 0.000 1.001 30 V HN 1.004 nan 8.190 nan 0.000 0.424 31 F N 3.801 123.747 119.950 -0.006 0.000 2.713 31 F HA 0.906 5.433 4.527 0.000 0.000 0.311 31 F C -3.269 172.524 175.800 -0.013 0.000 1.141 31 F CA -3.019 54.983 58.000 0.002 0.000 0.939 31 F CB 1.404 40.422 39.000 0.029 0.000 1.325 31 F HN 0.239 nan 8.300 nan 0.000 0.453 32 P HA 0.198 nan 4.420 nan 0.000 0.271 32 P C -0.633 176.645 177.300 -0.038 0.000 1.216 32 P CA -0.315 62.788 63.100 0.004 0.000 0.771 32 P CB 1.067 32.778 31.700 0.019 0.000 0.864 33 S N 3.215 118.828 115.700 -0.145 0.000 4.183 33 S HA 0.282 4.752 4.470 0.001 0.000 0.195 33 S C 0.659 175.096 174.600 -0.271 0.000 1.421 33 S CA -0.398 57.699 58.200 -0.171 0.000 0.920 33 S CB -1.411 61.691 63.200 -0.164 0.000 1.525 33 S HN 0.370 nan 8.310 nan 0.000 0.447 34 I N -2.162 118.244 120.570 -0.273 0.000 2.647 34 I HA 0.799 4.969 4.170 0.001 0.000 0.295 34 I C -1.014 174.956 176.117 -0.246 0.000 1.078 34 I CA -1.372 59.668 61.300 -0.434 0.000 1.048 34 I CB 2.058 39.746 38.000 -0.521 0.000 1.239 34 I HN -0.103 nan 8.210 nan 0.000 0.421 35 V N 3.801 123.580 119.914 -0.225 0.000 2.487 35 V HA 0.807 4.927 4.120 0.001 0.000 0.298 35 V C 0.425 176.466 176.094 -0.089 0.000 1.028 35 V CA -0.293 61.929 62.300 -0.130 0.000 0.860 35 V CB 1.599 33.359 31.823 -0.106 0.000 0.991 35 V HN 1.016 nan 8.190 nan 0.000 0.427 36 G N 3.957 112.745 108.800 -0.019 0.000 2.452 36 G HA2 0.787 4.748 3.960 0.001 0.000 0.324 36 G HA3 0.787 4.748 3.960 0.001 0.000 0.324 36 G C -0.966 173.998 174.900 0.106 0.000 1.214 36 G CA -0.768 44.349 45.100 0.029 0.000 0.947 36 G HN 0.604 nan 8.290 nan 0.000 0.478 37 R N 1.832 122.379 120.500 0.079 0.000 2.744 37 R HA 0.455 4.795 4.340 0.001 0.000 0.279 37 R C -2.491 173.861 176.300 0.087 0.000 0.977 37 R CA -1.563 54.594 56.100 0.094 0.000 0.906 37 R CB 2.510 32.834 30.300 0.040 0.000 1.197 37 R HN 0.324 nan 8.270 nan 0.000 0.463 53 Y N -0.411 119.848 120.300 -0.070 0.000 2.512 53 Y HA 0.765 5.315 4.550 0.001 0.000 0.348 53 Y C -0.367 175.436 175.900 -0.161 0.000 0.990 53 Y CA -0.992 57.051 58.100 -0.095 0.000 1.033 53 Y CB 2.292 40.705 38.460 -0.079 0.000 1.259 53 Y HN 0.713 nan 8.280 nan 0.000 0.461 54 V N 1.653 121.492 119.914 -0.126 0.000 2.735 54 V HA 0.770 4.891 4.120 0.001 0.000 0.310 54 V C 0.536 176.344 176.094 -0.476 0.000 1.061 54 V CA -0.192 61.895 62.300 -0.356 0.000 0.913 54 V CB 1.151 32.651 31.823 -0.539 0.000 1.005 54 V HN 1.104 nan 8.190 nan 0.000 0.428 55 G N 3.699 112.351 108.800 -0.248 0.000 2.622 55 G HA2 -0.327 3.633 3.960 0.001 0.000 0.307 55 G HA3 -0.327 3.633 3.960 0.001 0.000 0.307 55 G C 0.588 175.466 174.900 -0.036 0.000 1.226 55 G CA 0.916 45.994 45.100 -0.037 0.000 0.997 55 G HN 0.680 nan 8.290 nan 0.000 0.551 56 D N 0.793 121.186 120.400 -0.012 0.000 2.104 56 D HA 0.044 4.685 4.640 0.001 0.000 0.194 56 D C 2.677 178.965 176.300 -0.021 0.000 0.994 56 D CA 1.806 55.810 54.000 0.008 0.000 0.830 56 D CB -0.680 40.136 40.800 0.026 0.000 0.959 56 D HN 0.491 nan 8.370 nan 0.000 0.452 57 E N 0.147 120.335 120.200 -0.020 0.000 2.160 57 E HA -0.139 4.212 4.350 0.001 0.000 0.195 57 E C 2.156 178.720 176.600 -0.060 0.000 0.991 57 E CA 0.943 57.346 56.400 0.004 0.000 0.810 57 E CB -0.557 29.212 29.700 0.115 0.000 0.742 57 E HN 0.515 nan 8.360 nan 0.000 0.466 58 A N 0.575 123.365 122.820 -0.050 0.000 1.930 58 A HA -0.087 4.233 4.320 0.001 0.000 0.215 58 A C 2.511 180.036 177.584 -0.097 0.000 1.176 58 A CA 1.880 53.873 52.037 -0.074 0.000 0.632 58 A CB -1.051 17.918 19.000 -0.052 0.000 0.819 58 A HN 0.480 nan 8.150 nan 0.000 0.445 59 Q N -0.054 119.706 119.800 -0.066 0.000 2.050 59 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 59 Q C 2.384 178.351 176.000 -0.056 0.000 0.980 59 Q CA 2.572 58.348 55.803 -0.046 0.000 0.840 59 Q CB -1.539 27.191 28.738 -0.013 0.000 0.898 59 Q HN 1.177 nan 8.270 nan 0.000 0.424 60 S N -0.662 114.999 115.700 -0.065 0.000 2.507 60 S HA 0.003 4.474 4.470 0.001 0.000 0.235 60 S C 1.389 175.924 174.600 -0.108 0.000 0.988 60 S CA 1.184 59.344 58.200 -0.067 0.000 0.944 60 S CB 0.055 63.224 63.200 -0.051 0.000 0.762 60 S HN 0.630 nan 8.310 nan 0.000 0.526 61 K N 0.501 120.800 120.400 -0.169 0.000 2.593 61 K HA 0.267 4.588 4.320 0.001 0.000 0.208 61 K C 1.699 178.204 176.600 -0.158 0.000 1.051 61 K CA -0.318 55.837 56.287 -0.220 0.000 1.111 61 K CB 0.362 32.592 32.500 -0.449 0.000 0.849 61 K HN 0.173 nan 8.250 nan 0.000 0.479 62 R N 0.021 120.462 120.500 -0.098 0.000 2.103 62 R HA -0.114 4.227 4.340 0.001 0.000 0.242 62 R C 2.032 178.305 176.300 -0.046 0.000 1.142 62 R CA 2.027 58.092 56.100 -0.060 0.000 0.960 62 R CB -1.146 29.136 30.300 -0.030 0.000 0.858 62 R HN 0.622 nan 8.270 nan 0.000 0.439 63 G N 0.452 109.225 108.800 -0.045 0.000 2.448 63 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 63 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 63 G C 1.304 176.186 174.900 -0.030 0.000 1.127 63 G CA 1.075 46.157 45.100 -0.030 0.000 0.766 63 G HN 0.702 nan 8.290 nan 0.000 0.552 64 I N -2.685 117.856 120.570 -0.048 0.000 4.154 64 I HA 0.500 4.670 4.170 0.001 0.000 0.334 64 I C 0.026 176.124 176.117 -0.031 0.000 1.371 64 I CA -0.332 60.945 61.300 -0.038 0.000 1.110 64 I CB 0.369 38.342 38.000 -0.045 0.000 1.085 64 I HN -0.176 nan 8.210 nan 0.000 0.398 65 L N 0.496 121.696 121.223 -0.038 0.000 2.330 65 L HA 0.566 4.906 4.340 0.001 0.000 0.271 65 L C 0.012 176.881 176.870 -0.001 0.000 1.013 65 L CA -0.699 54.130 54.840 -0.018 0.000 0.816 65 L CB 2.100 44.134 42.059 -0.042 0.000 1.287 65 L HN 0.014 nan 8.230 nan 0.000 0.435 66 T N 2.970 117.532 114.554 0.013 0.000 2.767 66 T HA 0.574 4.924 4.350 0.001 0.000 0.284 66 T C -0.494 174.213 174.700 0.011 0.000 0.973 66 T CA -0.426 61.684 62.100 0.017 0.000 0.996 66 T CB 0.243 69.124 68.868 0.021 0.000 0.927 66 T HN 0.289 nan 8.240 nan 0.000 0.456 67 L N 4.915 126.147 121.223 0.015 0.000 2.325 67 L HA 0.600 4.940 4.340 0.001 0.000 0.279 67 L C 0.394 177.266 176.870 0.003 0.000 1.054 67 L CA -0.827 53.999 54.840 -0.024 0.000 0.804 67 L CB 1.398 43.433 42.059 -0.039 0.000 1.200 67 L HN 0.482 nan 8.230 nan 0.000 0.436 68 K N 2.243 122.597 120.400 -0.077 0.000 2.316 68 K HA 0.469 4.789 4.320 0.001 0.000 0.251 68 K C -1.609 174.906 176.600 -0.142 0.000 0.934 68 K CA -0.660 55.614 56.287 -0.020 0.000 0.802 68 K CB 2.150 34.634 32.500 -0.027 0.000 1.171 68 K HN 0.329 nan 8.250 nan 0.000 0.426 69 Y N 2.190 122.434 120.300 -0.094 0.000 2.478 69 Y HA 0.200 4.750 4.550 0.000 0.000 0.329 69 Y C -1.764 174.040 175.900 -0.160 0.000 0.967 69 Y CA -2.170 55.855 58.100 -0.125 0.000 1.255 69 Y CB 1.309 39.689 38.460 -0.134 0.000 1.103 69 Y HN 0.513 nan 8.280 nan 0.000 0.497 70 P HA -0.034 nan 4.420 nan 0.000 0.234 70 P C 0.198 177.363 177.300 -0.225 0.000 1.167 70 P CA 1.428 64.415 63.100 -0.187 0.000 0.763 70 P CB 0.436 31.976 31.700 -0.266 0.000 0.835 71 I N -0.983 119.492 120.570 -0.157 0.000 2.900 71 I HA 0.132 4.302 4.170 0.001 0.000 0.331 71 I C 1.306 177.342 176.117 -0.135 0.000 1.427 71 I CA -0.144 61.060 61.300 -0.161 0.000 0.836 71 I CB 0.415 38.319 38.000 -0.159 0.000 2.115 71 I HN -0.155 nan 8.210 nan 0.000 0.578 72 E N 1.152 121.235 120.200 -0.194 0.000 2.070 72 E HA -0.197 4.154 4.350 0.001 0.000 0.197 72 E C 0.494 176.768 176.600 -0.543 0.000 1.004 72 E CA 1.378 57.536 56.400 -0.404 0.000 0.805 72 E CB 0.177 29.530 29.700 -0.578 0.000 0.744 72 E HN 0.571 nan 8.360 nan 0.000 0.451 73 H N -1.901 117.142 119.070 -0.045 0.000 2.528 73 H HA 0.288 4.845 4.556 0.001 0.000 0.256 73 H C 0.884 176.216 175.328 0.007 0.000 1.204 73 H CA 0.517 56.544 56.048 -0.034 0.000 0.955 73 H CB 1.031 30.766 29.762 -0.045 0.000 1.817 73 H HN 0.381 nan 8.280 nan 0.000 0.579 74 G N 0.970 109.799 108.800 0.049 0.000 2.268 74 G HA2 -0.250 3.711 3.960 0.001 0.000 0.240 74 G HA3 -0.250 3.711 3.960 0.001 0.000 0.240 74 G C 0.156 175.071 174.900 0.024 0.000 1.010 74 G CA -0.163 44.970 45.100 0.056 0.000 0.618 74 G HN 0.299 nan 8.290 nan 0.000 0.516 75 I N 2.050 122.631 120.570 0.019 0.000 2.359 75 I HA 0.425 4.596 4.170 0.001 0.000 0.294 75 I C 0.959 177.013 176.117 -0.104 0.000 0.987 75 I CA -1.145 60.152 61.300 -0.004 0.000 1.225 75 I CB 1.301 39.327 38.000 0.042 0.000 1.366 75 I HN 0.045 nan 8.210 nan 0.000 0.466 76 I N 5.818 126.273 120.570 -0.192 0.000 2.587 76 I HA -0.026 4.145 4.170 0.001 0.000 0.284 76 I C 1.399 177.210 176.117 -0.511 0.000 1.134 76 I CA 0.410 61.425 61.300 -0.476 0.000 1.410 76 I CB 0.627 38.127 38.000 -0.832 0.000 1.392 76 I HN 0.737 nan 8.210 nan 0.000 0.545 77 T N 0.551 114.832 114.554 -0.454 0.000 2.964 77 T HA 0.092 4.442 4.350 0.001 0.000 0.249 77 T C 0.599 175.117 174.700 -0.304 0.000 1.000 77 T CA -0.222 61.708 62.100 -0.284 0.000 0.992 77 T CB 0.117 68.913 68.868 -0.119 0.000 1.087 77 T HN 0.443 nan 8.240 nan 0.000 0.489 78 N N 0.050 118.520 118.700 -0.383 0.000 2.626 78 N HA 0.271 5.011 4.740 0.001 0.000 0.242 78 N C -0.469 174.875 175.510 -0.276 0.000 1.005 78 N CA -0.961 51.956 53.050 -0.222 0.000 0.905 78 N CB 0.585 38.994 38.487 -0.130 0.000 1.128 78 N HN 0.331 nan 8.380 nan 0.000 0.512 79 W N 1.698 123.002 121.300 0.007 0.000 2.418 79 W HA 0.014 4.674 4.660 0.001 0.000 0.292 79 W C 1.539 178.077 176.519 0.033 0.000 1.213 79 W CA 0.160 57.522 57.345 0.029 0.000 1.283 79 W CB 0.278 29.786 29.460 0.081 0.000 1.119 79 W HN 0.440 nan 8.180 nan 0.000 0.542 80 D N 0.286 120.816 120.400 0.217 0.000 2.097 80 D HA -0.177 4.464 4.640 0.001 0.000 0.195 80 D C 1.485 177.826 176.300 0.067 0.000 0.989 80 D CA 1.616 55.696 54.000 0.134 0.000 0.827 80 D CB -0.508 40.345 40.800 0.088 0.000 0.966 80 D HN 0.098 nan 8.370 nan 0.000 0.456 81 D N -0.348 120.050 120.400 -0.003 0.000 2.183 81 D HA -0.081 4.560 4.640 0.001 0.000 0.203 81 D C 1.955 178.182 176.300 -0.122 0.000 0.969 81 D CA 0.314 54.279 54.000 -0.059 0.000 0.842 81 D CB -0.178 40.569 40.800 -0.089 0.000 0.957 81 D HN 0.086 nan 8.370 nan 0.000 0.484 82 M N 0.954 120.429 119.600 -0.209 0.000 2.117 82 M HA -0.126 4.354 4.480 0.001 0.000 0.262 82 M C 1.703 177.808 176.300 -0.326 0.000 1.065 82 M CA 1.487 56.507 55.300 -0.468 0.000 1.114 82 M CB -0.162 32.007 32.600 -0.719 0.000 1.361 82 M HN -0.081 nan 8.290 nan 0.000 0.408 83 E N -0.521 119.747 120.200 0.114 0.000 2.085 83 E HA -0.241 4.109 4.350 0.001 0.000 0.194 83 E C 1.973 178.839 176.600 0.443 0.000 0.994 83 E CA 1.385 58.081 56.400 0.494 0.000 0.801 83 E CB -0.089 29.859 29.700 0.413 0.000 0.743 83 E HN 0.543 nan 8.360 nan 0.000 0.453 84 K N 0.322 120.844 120.400 0.204 0.000 2.057 84 K HA -0.133 4.187 4.320 0.001 0.000 0.207 84 K C 2.175 178.889 176.600 0.191 0.000 1.049 84 K CA 1.041 57.431 56.287 0.171 0.000 0.931 84 K CB -0.131 32.394 32.500 0.042 0.000 0.714 84 K HN 0.149 nan 8.250 nan 0.000 0.440 85 I N -0.158 120.441 120.570 0.048 0.000 2.179 85 I HA -0.287 3.883 4.170 0.001 0.000 0.242 85 I C 2.221 178.424 176.117 0.143 0.000 1.088 85 I CA 1.137 62.462 61.300 0.042 0.000 1.357 85 I CB -0.310 37.595 38.000 -0.158 0.000 1.051 85 I HN 0.313 nan 8.210 nan 0.000 0.409 86 W N 0.658 121.995 121.300 0.062 0.000 2.358 86 W HA -0.218 4.442 4.660 0.000 0.000 0.303 86 W C 2.718 179.054 176.519 -0.306 0.000 1.208 86 W CA 1.717 58.904 57.345 -0.263 0.000 1.274 86 W CB -1.377 27.935 29.460 -0.247 0.000 1.138 86 W HN 0.347 nan 8.180 nan 0.000 0.515 87 H N -1.388 117.912 119.070 0.384 0.000 2.352 87 H HA -0.219 4.337 4.556 0.001 0.000 0.299 87 H C 2.506 178.089 175.328 0.425 0.000 1.097 87 H CA 2.529 58.926 56.048 0.581 0.000 1.311 87 H CB -0.646 29.500 29.762 0.639 0.000 1.377 87 H HN 0.033 nan 8.280 nan 0.000 0.504 88 H N -0.472 118.798 119.070 0.333 0.000 2.352 88 H HA -0.125 4.431 4.556 0.000 0.000 0.299 88 H C 1.653 176.968 175.328 -0.022 0.000 1.097 88 H CA 1.954 58.083 56.048 0.135 0.000 1.311 88 H CB -0.062 29.713 29.762 0.022 0.000 1.377 88 H HN 0.448 nan 8.280 nan 0.000 0.504 89 T N 0.961 115.503 114.554 -0.021 0.000 2.684 89 T HA -0.159 4.191 4.350 0.001 0.000 0.267 89 T C 1.828 176.387 174.700 -0.236 0.000 1.036 89 T CA 1.734 63.758 62.100 -0.127 0.000 1.148 89 T CB -0.473 68.308 68.868 -0.146 0.000 0.863 89 T HN 0.173 nan 8.240 nan 0.000 0.436 90 F N 0.030 119.872 119.950 -0.180 0.000 2.098 90 F HA 0.105 4.633 4.527 0.001 0.000 0.294 90 F C 2.181 177.729 175.800 -0.421 0.000 1.107 90 F CA 0.432 58.202 58.000 -0.383 0.000 1.234 90 F CB -1.126 37.521 39.000 -0.588 0.000 1.002 90 F HN 0.178 nan 8.300 nan 0.000 0.472 91 Y N -0.277 119.996 120.300 -0.045 0.000 2.269 91 Y HA -0.039 4.511 4.550 0.001 0.000 0.294 91 Y C 2.049 177.881 175.900 -0.112 0.000 1.120 91 Y CA 1.438 59.483 58.100 -0.092 0.000 1.159 91 Y CB -0.813 37.539 38.460 -0.179 0.000 1.024 91 Y HN 0.078 nan 8.280 nan 0.000 0.532 92 N N -1.065 117.577 118.700 -0.098 0.000 2.436 92 N HA -0.071 4.670 4.740 0.001 0.000 0.178 92 N C 1.542 176.876 175.510 -0.293 0.000 1.026 92 N CA 0.569 53.476 53.050 -0.238 0.000 0.880 92 N CB 0.190 38.395 38.487 -0.471 0.000 1.061 92 N HN 0.157 nan 8.380 nan 0.000 0.434 93 E N 1.008 120.975 120.200 -0.388 0.000 2.057 93 E HA 0.061 4.411 4.350 0.001 0.000 0.190 93 E C 1.915 178.449 176.600 -0.110 0.000 0.969 93 E CA 0.684 56.929 56.400 -0.259 0.000 0.812 93 E CB 0.063 29.599 29.700 -0.273 0.000 0.777 93 E HN 0.313 nan 8.360 nan 0.000 0.455 94 L N -0.080 121.083 121.223 -0.101 0.000 2.375 94 L HA 0.153 4.494 4.340 0.001 0.000 0.215 94 L C 0.405 177.302 176.870 0.046 0.000 1.108 94 L CA 0.037 54.853 54.840 -0.041 0.000 0.830 94 L CB -0.045 41.908 42.059 -0.177 0.000 0.959 94 L HN 0.023 nan 8.230 nan 0.000 0.457 95 R N 0.607 121.099 120.500 -0.015 0.000 3.205 95 R HA -0.128 4.212 4.340 0.001 0.000 0.249 95 R C -0.842 175.459 176.300 0.000 0.000 0.937 95 R CA 0.486 56.589 56.100 0.004 0.000 0.641 95 R CB -1.837 28.483 30.300 0.033 0.000 1.114 95 R HN 0.316 nan 8.270 nan 0.000 0.451 96 V N -3.210 116.647 119.914 -0.096 0.000 3.001 96 V HA 0.922 5.043 4.120 0.001 0.000 0.314 96 V C 0.141 176.065 176.094 -0.284 0.000 1.099 96 V CA -0.681 61.556 62.300 -0.105 0.000 0.989 96 V CB 2.318 34.021 31.823 -0.199 0.000 1.040 96 V HN 0.260 nan 8.190 nan 0.000 0.434 97 A N 3.549 126.288 122.820 -0.135 0.000 2.269 97 A HA 0.726 5.046 4.320 0.001 0.000 0.302 97 A C -1.227 176.224 177.584 -0.222 0.000 1.266 97 A CA -1.549 50.362 52.037 -0.210 0.000 0.894 97 A CB 0.446 19.428 19.000 -0.030 0.000 1.147 97 A HN 0.805 nan 8.150 nan 0.000 0.537 98 P HA -0.234 nan 4.420 nan 0.000 0.219 98 P C 0.934 178.047 177.300 -0.311 0.000 1.146 98 P CA 1.531 64.210 63.100 -0.702 0.000 0.808 98 P CB 0.059 31.010 31.700 -1.248 0.000 0.779 99 E N 0.712 120.817 120.200 -0.158 0.000 2.463 99 E HA -0.164 4.186 4.350 0.001 0.000 0.201 99 E C 1.141 177.668 176.600 -0.122 0.000 1.045 99 E CA 0.845 57.192 56.400 -0.088 0.000 0.872 99 E CB -0.612 29.074 29.700 -0.023 0.000 0.797 99 E HN 0.365 nan 8.360 nan 0.000 0.538 100 E N 0.047 120.148 120.200 -0.165 0.000 2.498 100 E HA 0.113 4.463 4.350 0.001 0.000 0.203 100 E C -0.368 175.882 176.600 -0.584 0.000 1.013 100 E CA -0.045 56.158 56.400 -0.329 0.000 0.927 100 E CB 0.377 29.864 29.700 -0.355 0.000 1.012 100 E HN 0.343 nan 8.360 nan 0.000 0.482 101 H N 0.391 119.350 119.070 -0.185 0.000 2.782 101 H HA 0.253 4.810 4.556 0.001 0.000 0.347 101 H C -2.651 172.514 175.328 -0.271 0.000 1.038 101 H CA -2.309 53.626 56.048 -0.188 0.000 1.255 101 H CB 1.714 31.395 29.762 -0.134 0.000 1.623 101 H HN -0.094 nan 8.280 nan 0.000 0.525 102 P HA 0.018 nan 4.420 nan 0.000 0.266 102 P C -0.314 176.770 177.300 -0.360 0.000 1.195 102 P CA 0.284 63.018 63.100 -0.610 0.000 0.768 102 P CB 0.625 31.496 31.700 -1.382 0.000 0.838 103 T N 3.822 118.280 114.554 -0.161 0.000 2.847 103 T HA 0.404 4.754 4.350 0.001 0.000 0.291 103 T C -0.388 174.505 174.700 0.322 0.000 0.998 103 T CA -0.482 61.665 62.100 0.078 0.000 0.967 103 T CB 0.375 69.235 68.868 -0.014 0.000 0.954 103 T HN 0.242 nan 8.240 nan 0.000 0.441 104 L N 5.400 126.861 121.223 0.397 0.000 2.276 104 L HA 0.668 5.008 4.340 0.001 0.000 0.286 104 L C -1.236 175.721 176.870 0.145 0.000 1.061 104 L CA -0.598 54.447 54.840 0.341 0.000 0.807 104 L CB 0.378 42.572 42.059 0.224 0.000 1.177 104 L HN 0.568 nan 8.230 nan 0.000 0.429 105 L N 3.667 124.957 121.223 0.113 0.000 2.319 105 L HA 0.644 4.985 4.340 0.001 0.000 0.267 105 L C 0.116 177.026 176.870 0.067 0.000 1.011 105 L CA -0.668 54.212 54.840 0.067 0.000 0.818 105 L CB 2.267 44.338 42.059 0.020 0.000 1.316 105 L HN 0.617 nan 8.230 nan 0.000 0.432 106 T N -1.701 112.900 114.554 0.077 0.000 2.940 106 T HA 0.700 5.051 4.350 0.001 0.000 0.288 106 T C -0.705 174.034 174.700 0.066 0.000 1.033 106 T CA -0.701 61.430 62.100 0.051 0.000 1.033 106 T CB 2.009 70.900 68.868 0.038 0.000 1.079 106 T HN 0.765 nan 8.240 nan 0.000 0.496 107 E N 0.800 121.018 120.200 0.030 0.000 2.393 107 E HA 0.654 5.005 4.350 0.001 0.000 0.273 107 E C -0.709 175.880 176.600 -0.018 0.000 0.918 107 E CA -1.605 54.815 56.400 0.034 0.000 0.773 107 E CB 1.718 31.449 29.700 0.052 0.000 1.275 107 E HN 0.876 nan 8.360 nan 0.000 0.451 108 A N 2.154 124.960 122.820 -0.023 0.000 2.425 108 A HA 0.369 4.689 4.320 0.001 0.000 0.242 108 A C -2.190 175.291 177.584 -0.172 0.000 1.077 108 A CA -1.042 50.935 52.037 -0.100 0.000 0.781 108 A CB -0.573 18.402 19.000 -0.040 0.000 1.020 108 A HN 0.495 nan 8.150 nan 0.000 0.494 109 P HA 0.171 nan 4.420 nan 0.000 0.264 109 P C 0.199 177.362 177.300 -0.227 0.000 1.183 109 P CA 0.464 63.353 63.100 -0.351 0.000 0.763 109 P CB 0.118 31.444 31.700 -0.623 0.000 0.807 110 L N -1.638 119.512 121.223 -0.122 0.000 4.291 110 L HA -0.276 4.064 4.340 0.001 0.000 0.413 110 L C 0.536 177.405 176.870 -0.003 0.000 1.162 110 L CA -0.029 54.783 54.840 -0.046 0.000 0.961 110 L CB -1.999 40.048 42.059 -0.019 0.000 2.095 110 L HN 0.479 nan 8.230 nan 0.000 0.838 111 N N 1.863 120.563 118.700 -0.001 0.000 2.447 111 N HA 0.230 4.970 4.740 0.001 0.000 0.263 111 N C -2.070 173.483 175.510 0.073 0.000 1.226 111 N CA -0.797 52.283 53.050 0.051 0.000 0.906 111 N CB 0.685 39.211 38.487 0.065 0.000 1.060 111 N HN -0.029 nan 8.380 nan 0.000 0.468 112 P HA 0.022 nan 4.420 nan 0.000 0.268 112 P C 0.581 177.949 177.300 0.114 0.000 1.205 112 P CA -0.279 62.874 63.100 0.089 0.000 0.771 112 P CB 0.613 32.375 31.700 0.103 0.000 0.858 113 K N 2.176 122.616 120.400 0.067 0.000 2.089 113 K HA -0.209 4.111 4.320 0.001 0.000 0.210 113 K C 2.066 178.785 176.600 0.199 0.000 1.048 113 K CA 1.957 58.291 56.287 0.077 0.000 0.926 113 K CB -1.361 31.032 32.500 -0.178 0.000 0.714 113 K HN 0.658 nan 8.250 nan 0.000 0.448 114 A N 1.243 124.142 122.820 0.131 0.000 1.972 114 A HA -0.211 4.110 4.320 0.001 0.000 0.219 114 A C 2.187 179.856 177.584 0.142 0.000 1.169 114 A CA 1.806 53.918 52.037 0.124 0.000 0.635 114 A CB -0.671 18.381 19.000 0.088 0.000 0.810 114 A HN 0.518 nan 8.150 nan 0.000 0.446 115 N N -0.002 118.826 118.700 0.213 0.000 2.058 115 N HA -0.198 4.543 4.740 0.001 0.000 0.191 115 N C 2.004 177.709 175.510 0.326 0.000 1.037 115 N CA 1.695 54.955 53.050 0.351 0.000 0.848 115 N CB -0.324 38.380 38.487 0.363 0.000 1.021 115 N HN 0.566 nan 8.380 nan 0.000 0.422 116 R N 0.950 121.606 120.500 0.260 0.000 2.091 116 R HA -0.097 4.243 4.340 0.001 0.000 0.238 116 R C 2.000 178.381 176.300 0.135 0.000 1.136 116 R CA 1.668 57.891 56.100 0.205 0.000 0.959 116 R CB -0.046 30.372 30.300 0.198 0.000 0.856 116 R HN 0.361 nan 8.270 nan 0.000 0.437 117 E N -0.192 120.096 120.200 0.146 0.000 2.077 117 E HA -0.235 4.115 4.350 0.001 0.000 0.193 117 E C 1.848 178.467 176.600 0.033 0.000 0.989 117 E CA 1.334 57.790 56.400 0.093 0.000 0.800 117 E CB 0.028 29.813 29.700 0.142 0.000 0.746 117 E HN 0.103 nan 8.360 nan 0.000 0.452 118 K N 0.901 121.261 120.400 -0.066 0.000 2.097 118 K HA -0.095 4.225 4.320 0.001 0.000 0.205 118 K C 1.893 178.388 176.600 -0.175 0.000 1.050 118 K CA 1.241 57.343 56.287 -0.309 0.000 0.938 118 K CB -0.064 31.924 32.500 -0.853 0.000 0.718 118 K HN 0.037 nan 8.250 nan 0.000 0.442 119 M N -0.162 119.493 119.600 0.092 0.000 2.080 119 M HA -0.181 4.299 4.480 0.001 0.000 0.260 119 M C 1.970 178.269 176.300 -0.002 0.000 1.068 119 M CA 2.280 57.748 55.300 0.279 0.000 1.109 119 M CB -0.611 32.196 32.600 0.344 0.000 1.342 119 M HN 0.130 nan 8.290 nan 0.000 0.405 120 T N -0.229 114.303 114.554 -0.037 0.000 2.746 120 T HA -0.204 4.146 4.350 0.001 0.000 0.267 120 T C 1.785 176.392 174.700 -0.155 0.000 1.039 120 T CA 1.315 63.330 62.100 -0.142 0.000 1.142 120 T CB -0.319 68.535 68.868 -0.022 0.000 0.866 120 T HN 0.448 nan 8.240 nan 0.000 0.444 121 Q N 0.401 120.195 119.800 -0.009 0.000 2.061 121 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 121 Q C 2.367 178.377 176.000 0.017 0.000 0.984 121 Q CA 1.400 57.236 55.803 0.055 0.000 0.846 121 Q CB -0.307 28.491 28.738 0.099 0.000 0.902 121 Q HN 0.541 nan 8.270 nan 0.000 0.421 122 I N 0.353 120.941 120.570 0.029 0.000 2.179 122 I HA -0.326 3.844 4.170 0.001 0.000 0.242 122 I C 2.529 178.704 176.117 0.096 0.000 1.088 122 I CA 0.863 62.227 61.300 0.106 0.000 1.357 122 I CB -0.301 37.886 38.000 0.312 0.000 1.051 122 I HN 0.295 nan 8.210 nan 0.000 0.409 123 M N -0.112 119.465 119.600 -0.037 0.000 2.082 123 M HA -0.241 4.239 4.480 0.001 0.000 0.258 123 M C 2.401 178.613 176.300 -0.145 0.000 1.069 123 M CA 2.159 57.385 55.300 -0.123 0.000 1.102 123 M CB -1.198 31.126 32.600 -0.460 0.000 1.336 123 M HN 0.149 nan 8.290 nan 0.000 0.404 124 F N 0.177 120.023 119.950 -0.173 0.000 2.187 124 F HA -0.063 4.465 4.527 0.001 0.000 0.295 124 F C 2.429 178.172 175.800 -0.094 0.000 1.091 124 F CA 1.017 58.881 58.000 -0.227 0.000 1.308 124 F CB -0.584 38.043 39.000 -0.622 0.000 1.030 124 F HN 0.282 nan 8.300 nan 0.000 0.487 125 E N -1.170 119.099 120.200 0.114 0.000 2.166 125 E HA -0.040 4.310 4.350 0.001 0.000 0.192 125 E C 1.977 178.587 176.600 0.017 0.000 0.967 125 E CA 1.270 57.726 56.400 0.093 0.000 0.840 125 E CB -0.069 29.697 29.700 0.110 0.000 0.795 125 E HN 0.227 nan 8.360 nan 0.000 0.470 126 T N 0.358 114.880 114.554 -0.055 0.000 2.814 126 T HA -0.001 4.349 4.350 0.001 0.000 0.254 126 T C 1.214 175.734 174.700 -0.300 0.000 1.037 126 T CA 0.779 62.732 62.100 -0.244 0.000 1.143 126 T CB -0.119 68.477 68.868 -0.453 0.000 0.866 126 T HN 0.030 nan 8.240 nan 0.000 0.431 127 F N 1.158 121.163 119.950 0.092 0.000 2.754 127 F HA 0.349 4.876 4.527 0.001 0.000 0.297 127 F C 1.232 177.018 175.800 -0.024 0.000 1.122 127 F CA -0.464 57.566 58.000 0.051 0.000 1.400 127 F CB -0.573 38.440 39.000 0.022 0.000 1.117 127 F HN 0.068 nan 8.300 nan 0.000 0.587 128 N N 0.595 119.374 118.700 0.131 0.000 2.725 128 N HA -0.189 4.551 4.740 0.001 0.000 0.249 128 N C -0.249 175.303 175.510 0.071 0.000 1.103 128 N CA 0.622 53.736 53.050 0.106 0.000 0.707 128 N CB -1.485 37.048 38.487 0.077 0.000 1.043 128 N HN 0.124 nan 8.380 nan 0.000 0.553 129 V N -2.159 117.768 119.914 0.022 0.000 2.901 129 V HA 0.225 4.346 4.120 0.001 0.000 0.307 129 V C -0.630 175.500 176.094 0.060 0.000 1.084 129 V CA -0.160 62.098 62.300 -0.071 0.000 1.184 129 V CB 0.702 32.392 31.823 -0.222 0.000 0.941 129 V HN 0.124 nan 8.190 nan 0.000 0.493 130 P HA 0.264 nan 4.420 nan 0.000 0.227 130 P C 0.264 177.623 177.300 0.099 0.000 1.161 130 P CA 1.396 64.508 63.100 0.020 0.000 0.788 130 P CB 0.443 32.090 31.700 -0.088 0.000 0.822 131 A N -0.313 122.530 122.820 0.039 0.000 2.605 131 A HA 0.754 5.075 4.320 0.001 0.000 0.294 131 A C -0.853 176.731 177.584 -0.001 0.000 1.062 131 A CA -0.645 51.448 52.037 0.093 0.000 0.682 131 A CB 1.108 20.017 19.000 -0.152 0.000 1.278 131 A HN 0.091 nan 8.150 nan 0.000 0.410 132 M N -0.032 119.706 119.600 0.230 0.000 2.813 132 M HA 0.908 5.388 4.480 0.001 0.000 0.270 132 M C -1.722 174.925 176.300 0.579 0.000 1.267 132 M CA -0.685 54.779 55.300 0.273 0.000 0.822 132 M CB 2.049 34.523 32.600 -0.210 0.000 1.671 132 M HN 1.206 nan 8.290 nan 0.000 0.468 133 Y N -0.019 120.470 120.300 0.315 0.000 2.558 133 Y HA 0.682 5.232 4.550 0.001 0.000 0.333 133 Y C -2.284 173.685 175.900 0.115 0.000 1.125 133 Y CA -0.748 57.474 58.100 0.203 0.000 1.039 133 Y CB 2.088 40.669 38.460 0.202 0.000 1.331 133 Y HN 0.656 nan 8.280 nan 0.000 0.456 134 V N 4.708 124.378 119.914 -0.407 0.000 2.444 134 V HA 0.880 5.000 4.120 0.001 0.000 0.294 134 V C -0.414 175.466 176.094 -0.358 0.000 1.022 134 V CA -0.349 61.809 62.300 -0.237 0.000 0.850 134 V CB 1.082 32.817 31.823 -0.145 0.000 0.992 134 V HN 0.899 nan 8.190 nan 0.000 0.426 135 A N 5.336 128.107 122.820 -0.081 0.000 2.350 135 A HA 0.852 5.172 4.320 0.001 0.000 0.324 135 A C -0.426 177.139 177.584 -0.032 0.000 1.118 135 A CA -0.727 51.309 52.037 -0.001 0.000 0.783 135 A CB 0.786 19.871 19.000 0.142 0.000 1.236 135 A HN 0.798 nan 8.150 nan 0.000 0.457 136 I N 2.297 122.834 120.570 -0.054 0.000 2.598 136 I HA -0.068 4.102 4.170 0.001 0.000 0.284 136 I C 1.483 177.538 176.117 -0.103 0.000 1.140 136 I CA 0.183 61.431 61.300 -0.086 0.000 1.420 136 I CB 0.805 38.736 38.000 -0.114 0.000 1.387 136 I HN 0.905 nan 8.210 nan 0.000 0.553 137 Q N 4.799 124.547 119.800 -0.088 0.000 2.045 137 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 137 Q C 2.271 178.210 176.000 -0.102 0.000 0.991 137 Q CA 2.326 58.086 55.803 -0.072 0.000 0.851 137 Q CB -0.204 28.508 28.738 -0.043 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.093 122.838 122.820 -0.125 0.000 1.972 138 A HA -0.135 4.186 4.320 0.001 0.000 0.219 138 A C 2.327 179.798 177.584 -0.189 0.000 1.169 138 A CA 1.321 53.281 52.037 -0.128 0.000 0.635 138 A CB -0.629 18.296 19.000 -0.124 0.000 0.810 138 A HN 0.231 nan 8.150 nan 0.000 0.446 139 V N 0.169 119.930 119.914 -0.256 0.000 2.343 139 V HA -0.256 3.865 4.120 0.001 0.000 0.247 139 V C 2.534 178.228 176.094 -0.667 0.000 1.051 139 V CA 1.907 63.935 62.300 -0.454 0.000 1.036 139 V CB -0.752 30.813 31.823 -0.431 0.000 0.654 139 V HN 0.583 nan 8.190 nan 0.000 0.451 140 L N -0.310 120.677 121.223 -0.392 0.000 2.083 140 L HA -0.150 4.190 4.340 0.001 0.000 0.209 140 L C 2.605 179.402 176.870 -0.122 0.000 1.083 140 L CA 1.594 56.293 54.840 -0.235 0.000 0.752 140 L CB -0.652 41.341 42.059 -0.110 0.000 0.899 140 L HN 0.296 nan 8.230 nan 0.000 0.433 141 S N 0.018 115.655 115.700 -0.106 0.000 2.383 141 S HA -0.156 4.315 4.470 0.001 0.000 0.227 141 S C 1.849 176.429 174.600 -0.033 0.000 1.026 141 S CA 1.037 59.215 58.200 -0.038 0.000 0.981 141 S CB -0.255 62.928 63.200 -0.028 0.000 0.818 141 S HN 0.222 nan 8.310 nan 0.000 0.472 142 L N 0.889 122.054 121.223 -0.097 0.000 2.017 142 L HA -0.095 4.245 4.340 0.001 0.000 0.208 142 L C 1.969 178.891 176.870 0.085 0.000 1.073 142 L CA 1.809 56.622 54.840 -0.045 0.000 0.745 142 L CB -0.832 41.162 42.059 -0.107 0.000 0.894 142 L HN 0.232 nan 8.230 nan 0.000 0.432 143 Y N 0.011 120.292 120.300 -0.032 0.000 2.165 143 Y HA -0.203 4.348 4.550 0.000 0.000 0.286 143 Y C 2.639 178.516 175.900 -0.038 0.000 1.155 143 Y CA 0.777 58.849 58.100 -0.046 0.000 1.164 143 Y CB -1.666 36.749 38.460 -0.075 0.000 0.978 143 Y HN 0.313 nan 8.280 nan 0.000 0.513 144 A N -0.294 122.608 122.820 0.136 0.000 2.070 144 A HA -0.156 4.165 4.320 0.001 0.000 0.220 144 A C 2.303 179.927 177.584 0.066 0.000 1.159 144 A CA 1.819 53.903 52.037 0.079 0.000 0.656 144 A CB -0.913 18.128 19.000 0.069 0.000 0.800 144 A HN 0.465 nan 8.150 nan 0.000 0.453 145 S N -1.852 113.888 115.700 0.067 0.000 2.593 145 S HA 0.378 4.849 4.470 0.001 0.000 0.217 145 S C 1.283 175.914 174.600 0.051 0.000 0.966 145 S CA 0.958 59.190 58.200 0.054 0.000 0.914 145 S CB -0.420 62.807 63.200 0.046 0.000 0.776 145 S HN 1.919 nan 8.310 nan 0.000 0.523 146 G N 0.798 109.633 108.800 0.058 0.000 2.147 146 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 146 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 146 G C -0.035 174.890 174.900 0.042 0.000 1.005 146 G CA -0.002 45.120 45.100 0.037 0.000 0.713 146 G HN 0.637 nan 8.290 nan 0.000 0.515 147 R N -1.235 119.312 120.500 0.078 0.000 2.854 147 R HA 0.735 5.075 4.340 0.001 0.000 0.271 147 R C 1.260 177.645 176.300 0.143 0.000 0.996 147 R CA -0.095 56.050 56.100 0.076 0.000 0.961 147 R CB 1.315 31.653 30.300 0.064 0.000 1.182 147 R HN 0.276 nan 8.270 nan 0.000 0.479 148 T N -3.628 110.984 114.554 0.097 0.000 3.043 148 T HA 0.194 4.544 4.350 0.001 0.000 0.272 148 T C 0.242 174.975 174.700 0.055 0.000 0.990 148 T CA -0.080 62.112 62.100 0.153 0.000 0.897 148 T CB 0.537 69.462 68.868 0.095 0.000 1.111 148 T HN 0.377 nan 8.240 nan 0.000 0.529 149 T N 1.195 115.762 114.554 0.021 0.000 2.848 149 T HA 0.748 5.099 4.350 0.001 0.000 0.285 149 T C -0.099 174.626 174.700 0.042 0.000 0.995 149 T CA -0.162 61.950 62.100 0.019 0.000 0.970 149 T CB 1.603 70.465 68.868 -0.010 0.000 0.976 149 T HN 0.720 nan 8.240 nan 0.000 0.441 150 G N 1.508 110.333 108.800 0.042 0.000 2.324 150 G HA2 0.426 4.386 3.960 0.001 0.000 0.293 150 G HA3 0.426 4.386 3.960 0.001 0.000 0.293 150 G C -2.152 172.745 174.900 -0.006 0.000 1.297 150 G CA -0.831 44.284 45.100 0.025 0.000 0.853 150 G HN 0.850 nan 8.290 nan 0.000 0.535 151 I N 0.445 121.004 120.570 -0.020 0.000 2.436 151 I HA 0.683 4.853 4.170 0.001 0.000 0.289 151 I C -0.648 175.450 176.117 -0.032 0.000 1.010 151 I CA -1.065 60.208 61.300 -0.045 0.000 1.098 151 I CB 1.709 39.662 38.000 -0.079 0.000 1.266 151 I HN 0.367 nan 8.210 nan 0.000 0.434 152 V N 7.807 127.695 119.914 -0.043 0.000 2.481 152 V HA 0.320 4.440 4.120 0.001 0.000 0.286 152 V C -0.261 175.819 176.094 -0.024 0.000 1.042 152 V CA -0.646 61.635 62.300 -0.032 0.000 0.928 152 V CB 1.582 33.375 31.823 -0.049 0.000 0.986 152 V HN 0.555 nan 8.190 nan 0.000 0.462 153 L N 4.555 125.772 121.223 -0.011 0.000 2.264 153 L HA 0.560 4.900 4.340 0.001 0.000 0.287 153 L C -0.490 176.377 176.870 -0.005 0.000 1.039 153 L CA 0.189 55.023 54.840 -0.010 0.000 0.829 153 L CB 1.020 43.072 42.059 -0.012 0.000 1.211 153 L HN 0.654 nan 8.230 nan 0.000 0.427 154 D N 3.062 123.466 120.400 0.007 0.000 2.392 154 D HA 0.302 4.942 4.640 0.001 0.000 0.228 154 D C -1.239 175.069 176.300 0.015 0.000 1.074 154 D CA 0.075 54.083 54.000 0.014 0.000 0.838 154 D CB 1.470 42.285 40.800 0.024 0.000 1.067 154 D HN 0.395 nan 8.370 nan 0.000 0.511 155 S N 2.516 118.213 115.700 -0.004 0.000 2.596 155 S HA 0.734 5.204 4.470 0.001 0.000 0.318 155 S C 0.227 174.820 174.600 -0.012 0.000 1.097 155 S CA -0.456 57.735 58.200 -0.015 0.000 1.080 155 S CB 0.858 64.043 63.200 -0.025 0.000 0.991 155 S HN 0.534 nan 8.310 nan 0.000 0.471 156 G N 2.840 111.635 108.800 -0.009 0.000 3.310 156 G HA2 0.258 4.218 3.960 0.001 0.000 0.176 156 G HA3 0.258 4.218 3.960 0.001 0.000 0.176 156 G C 0.196 175.085 174.900 -0.017 0.000 1.307 156 G CA -0.014 45.077 45.100 -0.014 0.000 0.935 156 G HN 0.606 nan 8.290 nan 0.000 0.628 157 D N -1.474 118.916 120.400 -0.018 0.000 2.338 157 D HA 0.139 4.780 4.640 0.001 0.000 0.224 157 D C 2.178 178.460 176.300 -0.029 0.000 0.967 157 D CA 1.320 55.306 54.000 -0.023 0.000 0.896 157 D CB 0.051 40.837 40.800 -0.022 0.000 1.028 157 D HN 0.375 nan 8.370 nan 0.000 0.493 158 G N -0.472 108.313 108.800 -0.025 0.000 3.062 158 G HA2 0.351 4.312 3.960 0.001 0.000 0.228 158 G HA3 0.351 4.312 3.960 0.001 0.000 0.228 158 G C -0.269 174.673 174.900 0.069 0.000 1.094 158 G CA 0.093 45.193 45.100 -0.001 0.000 0.782 158 G HN 0.194 nan 8.290 nan 0.000 0.541 159 V N -0.009 119.914 119.914 0.014 0.000 3.048 159 V HA 0.702 4.822 4.120 0.001 0.000 0.303 159 V C -1.441 174.600 176.094 -0.089 0.000 1.214 159 V CA -0.394 61.881 62.300 -0.042 0.000 0.984 159 V CB 2.472 34.293 31.823 -0.003 0.000 1.054 159 V HN 0.020 nan 8.190 nan 0.000 0.430 160 T N 4.254 118.687 114.554 -0.200 0.000 2.848 160 T HA 0.695 5.045 4.350 0.001 0.000 0.285 160 T C -1.350 173.164 174.700 -0.310 0.000 0.995 160 T CA -0.252 61.746 62.100 -0.170 0.000 0.970 160 T CB 1.044 69.827 68.868 -0.141 0.000 0.976 160 T HN 0.801 nan 8.240 nan 0.000 0.441 161 H N 1.289 120.320 119.070 -0.064 0.000 2.690 161 H HA 0.474 5.030 4.556 0.000 0.000 0.368 161 H C -0.423 174.858 175.328 -0.078 0.000 1.150 161 H CA -0.669 55.336 56.048 -0.071 0.000 1.174 161 H CB 1.329 31.051 29.762 -0.066 0.000 1.684 161 H HN 0.472 nan 8.280 nan 0.000 0.538 162 N N 1.006 119.732 118.700 0.042 0.000 2.419 162 N HA 0.438 5.179 4.740 0.001 0.000 0.277 162 N C -1.475 174.016 175.510 -0.032 0.000 1.006 162 N CA -0.453 52.588 53.050 -0.015 0.000 0.923 162 N CB 1.547 40.002 38.487 -0.053 0.000 1.140 162 N HN 0.140 nan 8.380 nan 0.000 0.488 163 V N 4.155 124.034 119.914 -0.059 0.000 2.398 163 V HA 0.415 4.535 4.120 0.001 0.000 0.282 163 V C -2.277 173.751 176.094 -0.110 0.000 1.014 163 V CA -1.589 60.650 62.300 -0.102 0.000 0.838 163 V CB 1.258 33.009 31.823 -0.120 0.000 1.018 163 V HN 0.593 nan 8.190 nan 0.000 0.432 164 P HA 0.555 nan 4.420 nan 0.000 0.284 164 P C -0.831 176.415 177.300 -0.089 0.000 1.253 164 P CA -0.227 62.809 63.100 -0.106 0.000 0.800 164 P CB 1.655 33.275 31.700 -0.134 0.000 0.961 165 I N 3.130 123.684 120.570 -0.026 0.000 2.534 165 I HA 0.308 4.478 4.170 0.001 0.000 0.288 165 I C -0.961 175.234 176.117 0.130 0.000 1.077 165 I CA -0.918 60.386 61.300 0.007 0.000 1.051 165 I CB 2.159 40.133 38.000 -0.045 0.000 1.234 165 I HN 0.274 nan 8.210 nan 0.000 0.425 166 Y N 5.463 125.800 120.300 0.061 0.000 2.328 166 Y HA 0.308 4.858 4.550 0.001 0.000 0.333 166 Y C 0.346 176.328 175.900 0.137 0.000 0.958 166 Y CA -0.752 57.407 58.100 0.099 0.000 1.167 166 Y CB 0.935 39.465 38.460 0.117 0.000 1.151 166 Y HN 0.681 nan 8.280 nan 0.000 0.470 167 E N 4.437 124.401 120.200 -0.395 0.000 2.238 167 E HA -0.305 4.046 4.350 0.001 0.000 0.219 167 E C 1.114 177.726 176.600 0.021 0.000 1.275 167 E CA 0.940 57.187 56.400 -0.254 0.000 0.714 167 E CB -1.346 28.098 29.700 -0.428 0.000 1.154 167 E HN 1.219 nan 8.360 nan 0.000 0.363 168 G N -0.313 108.560 108.800 0.122 0.000 2.241 168 G HA2 -0.394 3.567 3.960 0.001 0.000 0.244 168 G HA3 -0.394 3.567 3.960 0.001 0.000 0.244 168 G C -0.164 174.860 174.900 0.208 0.000 0.998 168 G CA 0.267 45.503 45.100 0.227 0.000 0.621 168 G HN 0.443 nan 8.290 nan 0.000 0.519 169 Y N 2.571 122.918 120.300 0.078 0.000 2.383 169 Y HA 0.661 5.212 4.550 0.001 0.000 0.344 169 Y C 0.537 176.471 175.900 0.057 0.000 0.986 169 Y CA -0.852 57.297 58.100 0.081 0.000 1.175 169 Y CB 0.680 39.210 38.460 0.118 0.000 1.152 169 Y HN 0.641 nan 8.280 nan 0.000 0.511 170 A N 7.222 129.811 122.820 -0.385 0.000 2.450 170 A HA 0.371 4.691 4.320 0.001 0.000 0.255 170 A C -0.727 176.409 177.584 -0.746 0.000 1.096 170 A CA -0.445 51.338 52.037 -0.423 0.000 0.778 170 A CB -0.256 18.556 19.000 -0.313 0.000 1.031 170 A HN 0.866 nan 8.150 nan 0.000 0.494 171 L N 5.695 126.654 121.223 -0.441 0.000 2.282 171 L HA 0.260 4.601 4.340 0.001 0.000 0.287 171 L C -1.221 175.459 176.870 -0.316 0.000 1.075 171 L CA -1.503 53.133 54.840 -0.341 0.000 0.839 171 L CB 1.261 43.218 42.059 -0.171 0.000 1.219 171 L HN 0.618 nan 8.230 nan 0.000 0.434 172 P HA -0.205 nan 4.420 nan 0.000 0.217 172 P C 1.305 178.555 177.300 -0.084 0.000 1.151 172 P CA 1.410 64.438 63.100 -0.121 0.000 0.828 172 P CB -0.127 31.552 31.700 -0.034 0.000 0.788 173 H N -0.008 119.039 119.070 -0.038 0.000 2.489 173 H HA 0.121 4.677 4.556 0.001 0.000 0.293 173 H C 1.264 176.567 175.328 -0.042 0.000 1.066 173 H CA 1.508 57.539 56.048 -0.028 0.000 1.305 173 H CB -0.696 29.058 29.762 -0.014 0.000 1.386 173 H HN 0.112 nan 8.280 nan 0.000 0.551 174 A N 1.106 123.524 122.820 -0.670 0.000 2.343 174 A HA 0.297 4.618 4.320 0.001 0.000 0.223 174 A C 1.081 178.511 177.584 -0.257 0.000 1.214 174 A CA -0.515 51.240 52.037 -0.471 0.000 0.900 174 A CB 0.082 18.724 19.000 -0.596 0.000 0.942 174 A HN 0.214 nan 8.150 nan 0.000 0.507 175 I N 2.276 122.720 120.570 -0.209 0.000 2.618 175 I HA 0.079 4.250 4.170 0.001 0.000 0.284 175 I C -0.068 176.015 176.117 -0.058 0.000 1.146 175 I CA 0.475 61.704 61.300 -0.118 0.000 1.425 175 I CB 0.776 38.713 38.000 -0.105 0.000 1.383 175 I HN 0.253 nan 8.210 nan 0.000 0.562 176 M N 7.065 126.648 119.600 -0.028 0.000 2.383 176 M HA 0.450 4.930 4.480 0.001 0.000 0.325 176 M C -0.429 175.868 176.300 -0.005 0.000 1.092 176 M CA -0.525 54.757 55.300 -0.029 0.000 0.961 176 M CB 1.771 34.331 32.600 -0.068 0.000 1.672 176 M HN 0.536 nan 8.290 nan 0.000 0.438 177 R N 2.761 123.221 120.500 -0.067 0.000 2.393 177 R HA 0.706 5.046 4.340 0.001 0.000 0.310 177 R C -1.864 174.281 176.300 -0.257 0.000 0.968 177 R CA -0.684 55.249 56.100 -0.278 0.000 0.867 177 R CB 1.360 31.542 30.300 -0.196 0.000 1.124 177 R HN 0.656 nan 8.270 nan 0.000 0.450 178 L N 3.989 125.020 121.223 -0.319 0.000 2.349 178 L HA 0.382 4.722 4.340 0.001 0.000 0.278 178 L C -1.126 175.606 176.870 -0.231 0.000 0.996 178 L CA -0.208 54.495 54.840 -0.228 0.000 0.825 178 L CB 1.992 43.936 42.059 -0.192 0.000 1.243 178 L HN 0.650 nan 8.230 nan 0.000 0.412 179 D N 6.243 126.519 120.400 -0.205 0.000 2.713 179 D HA 0.274 4.914 4.640 0.001 0.000 0.229 179 D C -0.873 175.344 176.300 -0.139 0.000 1.136 179 D CA 0.273 54.154 54.000 -0.199 0.000 1.010 179 D CB 0.382 41.004 40.800 -0.297 0.000 1.084 179 D HN 0.343 nan 8.370 nan 0.000 0.495 180 L N 0.194 121.342 121.223 -0.125 0.000 2.562 180 L HA 0.675 5.015 4.340 0.001 0.000 0.266 180 L C -1.557 175.258 176.870 -0.091 0.000 0.949 180 L CA -0.422 54.355 54.840 -0.105 0.000 0.879 180 L CB 1.678 43.659 42.059 -0.130 0.000 1.278 180 L HN 0.094 nan 8.230 nan 0.000 0.404 181 A N 3.192 125.977 122.820 -0.057 0.000 3.963 181 A HA 0.703 5.023 4.320 0.001 0.000 0.283 181 A C 0.836 178.415 177.584 -0.007 0.000 1.085 181 A CA -0.021 51.995 52.037 -0.036 0.000 0.591 181 A CB -0.340 18.641 19.000 -0.031 0.000 1.632 181 A HN 1.164 nan 8.150 nan 0.000 0.761 182 G N -0.168 108.635 108.800 0.004 0.000 2.440 182 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 182 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 182 G C 1.677 176.584 174.900 0.012 0.000 1.154 182 G CA 2.896 48.009 45.100 0.022 0.000 0.767 182 G HN 1.513 nan 8.290 nan 0.000 0.552 183 R N 0.542 121.034 120.500 -0.013 0.000 2.092 183 R HA -0.002 4.338 4.340 0.001 0.000 0.231 183 R C 2.003 178.298 176.300 -0.008 0.000 1.119 183 R CA 1.833 57.918 56.100 -0.025 0.000 0.970 183 R CB -1.545 28.713 30.300 -0.069 0.000 0.864 183 R HN 0.486 nan 8.270 nan 0.000 0.440 184 D N 1.059 121.456 120.400 -0.005 0.000 2.117 184 D HA -0.024 4.616 4.640 0.001 0.000 0.197 184 D C 2.186 178.514 176.300 0.047 0.000 0.987 184 D CA 1.723 55.727 54.000 0.007 0.000 0.829 184 D CB -0.164 40.622 40.800 -0.023 0.000 0.961 184 D HN 0.339 nan 8.370 nan 0.000 0.460 185 L N 0.860 122.112 121.223 0.049 0.000 2.056 185 L HA -0.133 4.207 4.340 0.001 0.000 0.207 185 L C 2.640 179.571 176.870 0.101 0.000 1.078 185 L CA 1.067 55.965 54.840 0.096 0.000 0.749 185 L CB -0.871 41.248 42.059 0.100 0.000 0.901 185 L HN 0.014 nan 8.230 nan 0.000 0.433 186 T N -0.594 113.992 114.554 0.053 0.000 2.652 186 T HA -0.201 4.150 4.350 0.001 0.000 0.267 186 T C 1.469 176.172 174.700 0.005 0.000 1.039 186 T CA 1.727 63.832 62.100 0.008 0.000 1.153 186 T CB -0.282 68.579 68.868 -0.011 0.000 0.863 186 T HN 0.307 nan 8.240 nan 0.000 0.428 187 D N -0.106 120.313 120.400 0.032 0.000 2.123 187 D HA -0.089 4.551 4.640 0.001 0.000 0.196 187 D C 1.699 178.048 176.300 0.080 0.000 0.992 187 D CA 0.987 55.014 54.000 0.044 0.000 0.833 187 D CB -0.410 40.418 40.800 0.047 0.000 0.954 187 D HN 0.436 nan 8.370 nan 0.000 0.455 188 Y N 0.883 121.171 120.300 -0.021 0.000 2.220 188 Y HA -0.099 4.451 4.550 0.001 0.000 0.291 188 Y C 2.077 177.960 175.900 -0.027 0.000 1.129 188 Y CA 0.713 58.804 58.100 -0.016 0.000 1.161 188 Y CB -0.441 38.016 38.460 -0.004 0.000 0.997 188 Y HN -0.085 nan 8.280 nan 0.000 0.522 189 L N 0.142 121.302 121.223 -0.106 0.000 2.079 189 L HA -0.242 4.098 4.340 0.001 0.000 0.210 189 L C 2.195 178.942 176.870 -0.204 0.000 1.081 189 L CA 1.890 56.604 54.840 -0.210 0.000 0.752 189 L CB -0.696 41.275 42.059 -0.146 0.000 0.896 189 L HN 0.321 nan 8.230 nan 0.000 0.433 190 M N -0.833 118.687 119.600 -0.133 0.000 2.108 190 M HA -0.267 4.214 4.480 0.001 0.000 0.261 190 M C 2.304 178.602 176.300 -0.003 0.000 1.066 190 M CA 2.123 57.393 55.300 -0.050 0.000 1.107 190 M CB -0.428 32.182 32.600 0.016 0.000 1.356 190 M HN 0.203 nan 8.290 nan 0.000 0.406 191 K N 1.417 121.775 120.400 -0.070 0.000 2.026 191 K HA -0.174 4.146 4.320 0.001 0.000 0.208 191 K C 1.735 178.257 176.600 -0.131 0.000 1.048 191 K CA 1.763 58.005 56.287 -0.076 0.000 0.929 191 K CB -0.315 32.148 32.500 -0.062 0.000 0.713 191 K HN 0.537 nan 8.250 nan 0.000 0.439 192 I N -1.694 118.703 120.570 -0.288 0.000 2.617 192 I HA -0.086 4.084 4.170 0.001 0.000 0.256 192 I C 1.811 177.868 176.117 -0.100 0.000 1.167 192 I CA 0.700 61.841 61.300 -0.265 0.000 1.469 192 I CB -0.232 37.488 38.000 -0.466 0.000 1.098 192 I HN 0.054 nan 8.210 nan 0.000 0.436 193 L N 1.158 122.362 121.223 -0.031 0.000 2.093 193 L HA -0.118 4.222 4.340 0.001 0.000 0.208 193 L C 2.657 179.702 176.870 0.293 0.000 1.085 193 L CA 1.647 56.589 54.840 0.169 0.000 0.755 193 L CB -0.809 41.351 42.059 0.168 0.000 0.904 193 L HN 0.299 nan 8.230 nan 0.000 0.435 194 T N -0.948 113.727 114.554 0.202 0.000 2.777 194 T HA -0.171 4.179 4.350 0.001 0.000 0.266 194 T C 1.698 176.419 174.700 0.035 0.000 1.040 194 T CA 1.100 63.281 62.100 0.135 0.000 1.141 194 T CB -0.113 68.813 68.868 0.097 0.000 0.868 194 T HN 0.353 nan 8.240 nan 0.000 0.444 195 E N 0.595 120.797 120.200 0.002 0.000 2.209 195 E HA -0.116 4.234 4.350 0.001 0.000 0.196 195 E C 2.336 178.910 176.600 -0.044 0.000 0.993 195 E CA 0.585 56.965 56.400 -0.033 0.000 0.819 195 E CB -0.068 29.599 29.700 -0.055 0.000 0.745 195 E HN 0.289 nan 8.360 nan 0.000 0.477 196 R N -0.653 119.834 120.500 -0.022 0.000 2.189 196 R HA -0.083 4.257 4.340 0.001 0.000 0.218 196 R C 1.013 177.203 176.300 -0.185 0.000 1.074 196 R CA 1.091 57.159 56.100 -0.053 0.000 0.991 196 R CB 0.236 30.567 30.300 0.053 0.000 0.883 196 R HN 0.286 nan 8.270 nan 0.000 0.457 197 G N -1.969 106.713 108.800 -0.196 0.000 2.198 197 G HA2 -0.193 3.767 3.960 0.001 0.000 0.156 197 G HA3 -0.193 3.767 3.960 0.001 0.000 0.156 197 G C -0.369 174.294 174.900 -0.394 0.000 1.012 197 G CA -0.366 44.560 45.100 -0.290 0.000 0.692 197 G HN 0.183 nan 8.290 nan 0.000 0.492 198 Y N 0.657 120.935 120.300 -0.036 0.000 2.378 198 Y HA 0.746 5.297 4.550 0.001 0.000 0.351 198 Y C 1.128 176.913 175.900 -0.192 0.000 1.351 198 Y CA -0.288 57.732 58.100 -0.132 0.000 1.616 198 Y CB 1.033 39.431 38.460 -0.103 0.000 1.622 198 Y HN 0.130 nan 8.280 nan 0.000 0.568 199 S N 0.556 116.123 115.700 -0.222 0.000 2.620 199 S HA 0.509 4.979 4.470 0.001 0.000 0.244 199 S C -1.928 172.435 174.600 -0.395 0.000 1.192 199 S CA -0.497 57.580 58.200 -0.205 0.000 1.148 199 S CB -0.760 62.354 63.200 -0.144 0.000 1.106 199 S HN 0.387 nan 8.310 nan 0.000 0.474 200 F N 4.188 124.159 119.950 0.036 0.000 2.382 200 F HA 0.538 5.065 4.527 0.000 0.000 0.361 200 F C 0.690 176.492 175.800 0.002 0.000 1.109 200 F CA -0.446 57.560 58.000 0.010 0.000 1.031 200 F CB 1.796 40.789 39.000 -0.012 0.000 1.234 200 F HN 0.359 nan 8.300 nan 0.000 0.445 201 V N -0.522 119.480 119.914 0.148 0.000 3.177 201 V HA 0.018 4.138 4.120 0.001 0.000 0.220 201 V C 0.862 176.997 176.094 0.069 0.000 1.395 201 V CA 0.578 62.927 62.300 0.082 0.000 1.317 201 V CB 0.518 32.364 31.823 0.039 0.000 1.148 201 V HN 0.653 nan 8.190 nan 0.000 0.499 202 T N -0.467 114.127 114.554 0.067 0.000 2.813 202 T HA 0.129 4.480 4.350 0.001 0.000 0.297 202 T C 1.535 176.271 174.700 0.061 0.000 1.036 202 T CA 0.687 62.819 62.100 0.053 0.000 1.044 202 T CB 1.237 70.131 68.868 0.043 0.000 0.993 202 T HN 0.543 nan 8.240 nan 0.000 0.535 203 T N -0.630 113.952 114.554 0.046 0.000 2.788 203 T HA -0.098 4.252 4.350 0.001 0.000 0.268 203 T C 2.316 177.046 174.700 0.051 0.000 1.044 203 T CA 1.127 63.255 62.100 0.045 0.000 1.139 203 T CB -1.052 67.840 68.868 0.039 0.000 0.867 203 T HN 0.867 nan 8.240 nan 0.000 0.454 204 A N 1.858 124.710 122.820 0.052 0.000 1.933 204 A HA -0.088 4.232 4.320 0.001 0.000 0.218 204 A C 2.287 179.924 177.584 0.088 0.000 1.175 204 A CA 1.679 53.751 52.037 0.058 0.000 0.628 204 A CB -0.682 18.348 19.000 0.050 0.000 0.814 204 A HN 0.725 nan 8.150 nan 0.000 0.444 205 E N -0.886 119.387 120.200 0.121 0.000 2.152 205 E HA -0.156 4.195 4.350 0.001 0.000 0.192 205 E C 2.227 178.912 176.600 0.142 0.000 0.983 205 E CA 0.819 57.353 56.400 0.223 0.000 0.818 205 E CB -0.157 29.723 29.700 0.300 0.000 0.758 205 E HN 0.620 nan 8.360 nan 0.000 0.467 206 R N 1.148 121.696 120.500 0.080 0.000 2.091 206 R HA -0.181 4.159 4.340 0.001 0.000 0.238 206 R C 1.880 178.175 176.300 -0.009 0.000 1.136 206 R CA 1.347 57.458 56.100 0.019 0.000 0.959 206 R CB 0.106 30.421 30.300 0.024 0.000 0.856 206 R HN 0.027 nan 8.270 nan 0.000 0.437 207 E N 0.548 120.759 120.200 0.019 0.000 2.110 207 E HA -0.172 4.179 4.350 0.001 0.000 0.193 207 E C 2.019 178.619 176.600 0.001 0.000 0.988 207 E CA 1.111 57.520 56.400 0.015 0.000 0.804 207 E CB -0.172 29.548 29.700 0.034 0.000 0.745 207 E HN 0.483 nan 8.360 nan 0.000 0.458 208 I N 0.307 120.883 120.570 0.011 0.000 2.202 208 I HA -0.225 3.946 4.170 0.001 0.000 0.242 208 I C 2.343 178.342 176.117 -0.196 0.000 1.091 208 I CA 0.694 61.991 61.300 -0.005 0.000 1.368 208 I CB -0.250 37.812 38.000 0.104 0.000 1.058 208 I HN -0.077 nan 8.210 nan 0.000 0.410 209 V N 0.864 120.594 119.914 -0.307 0.000 2.407 209 V HA -0.284 3.836 4.120 0.001 0.000 0.248 209 V C 2.608 178.545 176.094 -0.262 0.000 1.055 209 V CA 1.911 63.945 62.300 -0.444 0.000 1.049 209 V CB -0.869 30.667 31.823 -0.479 0.000 0.662 209 V HN 0.422 nan 8.190 nan 0.000 0.455 210 R N 0.327 120.738 120.500 -0.147 0.000 2.091 210 R HA -0.259 4.081 4.340 0.001 0.000 0.238 210 R C 2.081 178.328 176.300 -0.087 0.000 1.136 210 R CA 2.400 58.448 56.100 -0.087 0.000 0.959 210 R CB -0.423 29.852 30.300 -0.042 0.000 0.856 210 R HN 0.608 nan 8.270 nan 0.000 0.437 211 D N -0.157 120.192 120.400 -0.085 0.000 2.117 211 D HA -0.112 4.528 4.640 0.001 0.000 0.198 211 D C 1.886 178.119 176.300 -0.112 0.000 0.982 211 D CA 1.384 55.361 54.000 -0.040 0.000 0.828 211 D CB 0.030 40.868 40.800 0.064 0.000 0.967 211 D HN 0.314 nan 8.370 nan 0.000 0.464 212 I N 0.319 120.682 120.570 -0.345 0.000 2.163 212 I HA -0.261 3.910 4.170 0.001 0.000 0.243 212 I C 2.505 178.498 176.117 -0.206 0.000 1.085 212 I CA 1.069 62.069 61.300 -0.500 0.000 1.347 212 I CB -0.359 37.193 38.000 -0.747 0.000 1.044 212 I HN 0.061 nan 8.210 nan 0.000 0.408 213 K N 1.334 121.644 120.400 -0.151 0.000 2.020 213 K HA -0.247 4.073 4.320 0.001 0.000 0.212 213 K C 1.928 178.539 176.600 0.019 0.000 1.050 213 K CA 1.982 58.259 56.287 -0.017 0.000 0.929 213 K CB -0.087 32.414 32.500 0.003 0.000 0.714 213 K HN 0.365 nan 8.250 nan 0.000 0.443 214 E N -0.137 120.036 120.200 -0.045 0.000 2.204 214 E HA -0.136 4.215 4.350 0.001 0.000 0.194 214 E C 1.867 178.449 176.600 -0.030 0.000 0.989 214 E CA 0.957 57.309 56.400 -0.081 0.000 0.824 214 E CB 0.195 29.849 29.700 -0.077 0.000 0.756 214 E HN 0.301 nan 8.360 nan 0.000 0.477 215 K N -0.157 120.250 120.400 0.012 0.000 2.244 215 K HA 0.135 4.455 4.320 0.001 0.000 0.200 215 K C 1.643 178.296 176.600 0.089 0.000 1.052 215 K CA 0.468 56.790 56.287 0.058 0.000 0.980 215 K CB 0.519 33.087 32.500 0.113 0.000 0.838 215 K HN 0.054 nan 8.250 nan 0.000 0.481 216 L N -0.110 121.168 121.223 0.092 0.000 2.920 216 L HA 0.211 4.552 4.340 0.001 0.000 0.257 216 L C 0.336 177.345 176.870 0.232 0.000 1.150 216 L CA -0.419 54.505 54.840 0.141 0.000 0.959 216 L CB 0.942 43.058 42.059 0.095 0.000 1.321 216 L HN 0.055 nan 8.230 nan 0.000 0.555 217 C N 0.594 120.040 119.300 0.243 0.000 2.520 217 C HA 0.481 4.941 4.460 0.001 0.000 0.376 217 C C -0.037 175.253 174.990 0.500 0.000 1.268 217 C CA -0.368 58.840 59.018 0.318 0.000 2.414 217 C CB 0.127 28.075 27.740 0.346 0.000 2.521 217 C HN 0.409 nan 8.230 nan 0.000 0.618 218 Y N -1.757 118.712 120.300 0.282 0.000 2.656 218 Y HA 0.659 5.210 4.550 0.001 0.000 0.334 218 Y C -1.258 174.757 175.900 0.191 0.000 1.179 218 Y CA -1.323 56.934 58.100 0.262 0.000 1.050 218 Y CB 0.395 38.968 38.460 0.189 0.000 1.308 218 Y HN 0.258 nan 8.280 nan 0.000 0.456 219 V N 2.863 122.934 119.914 0.261 0.000 2.364 219 V HA 0.669 4.789 4.120 0.001 0.000 0.272 219 V C 0.511 176.704 176.094 0.164 0.000 1.036 219 V CA -0.301 62.070 62.300 0.118 0.000 0.880 219 V CB 0.505 32.419 31.823 0.151 0.000 0.991 219 V HN 0.993 nan 8.190 nan 0.000 0.460 220 A N 4.371 127.213 122.820 0.037 0.000 2.477 220 A HA 0.343 4.664 4.320 0.001 0.000 0.246 220 A C 1.014 178.563 177.584 -0.057 0.000 1.078 220 A CA -0.228 51.803 52.037 -0.010 0.000 0.770 220 A CB 0.228 19.099 19.000 -0.214 0.000 1.011 220 A HN 0.900 nan 8.150 nan 0.000 0.494 221 L N 1.239 122.430 121.223 -0.052 0.000 2.083 221 L HA 0.006 4.346 4.340 0.001 0.000 0.209 221 L C 0.568 177.369 176.870 -0.115 0.000 1.083 221 L CA 2.074 56.859 54.840 -0.090 0.000 0.752 221 L CB -0.021 42.001 42.059 -0.062 0.000 0.899 221 L HN 0.771 nan 8.230 nan 0.000 0.433 222 D N -1.634 118.709 120.400 -0.095 0.000 2.473 222 D HA 0.005 4.646 4.640 0.001 0.000 0.253 222 D C 0.576 176.850 176.300 -0.043 0.000 1.233 222 D CA -0.458 53.500 54.000 -0.071 0.000 0.908 222 D CB 0.965 41.722 40.800 -0.072 0.000 1.170 222 D HN 0.063 nan 8.370 nan 0.000 0.558 223 F N 4.022 123.898 119.950 -0.124 0.000 2.095 223 F HA -0.151 4.376 4.527 0.000 0.000 0.298 223 F C 1.900 177.711 175.800 0.018 0.000 1.104 223 F CA 1.535 59.509 58.000 -0.043 0.000 1.232 223 F CB 0.343 39.352 39.000 0.016 0.000 0.987 223 F HN 0.384 nan 8.300 nan 0.000 0.475 224 E N 0.460 120.607 120.200 -0.089 0.000 2.077 224 E HA -0.212 4.138 4.350 0.001 0.000 0.193 224 E C 2.005 178.504 176.600 -0.169 0.000 0.989 224 E CA 1.455 57.761 56.400 -0.157 0.000 0.800 224 E CB -0.821 28.867 29.700 -0.020 0.000 0.746 224 E HN 0.633 nan 8.360 nan 0.000 0.452 225 N N 0.712 119.334 118.700 -0.129 0.000 2.069 225 N HA -0.209 4.532 4.740 0.001 0.000 0.191 225 N C 1.881 177.290 175.510 -0.168 0.000 1.031 225 N CA 1.042 54.020 53.050 -0.121 0.000 0.852 225 N CB -0.144 38.284 38.487 -0.098 0.000 1.018 225 N HN 0.064 nan 8.380 nan 0.000 0.423 226 E N 0.693 120.730 120.200 -0.272 0.000 2.153 226 E HA -0.101 4.250 4.350 0.001 0.000 0.194 226 E C 1.888 178.343 176.600 -0.241 0.000 0.988 226 E CA 0.979 57.119 56.400 -0.433 0.000 0.811 226 E CB 0.090 29.231 29.700 -0.931 0.000 0.746 226 E HN 0.230 nan 8.360 nan 0.000 0.466 227 M N -0.372 119.118 119.600 -0.184 0.000 2.132 227 M HA -0.048 4.432 4.480 0.001 0.000 0.263 227 M C 2.274 178.565 176.300 -0.015 0.000 1.065 227 M CA 1.505 56.788 55.300 -0.029 0.000 1.122 227 M CB -1.070 31.372 32.600 -0.263 0.000 1.365 227 M HN 0.245 nan 8.290 nan 0.000 0.411 228 A N -0.124 122.660 122.820 -0.060 0.000 1.898 228 A HA -0.129 4.191 4.320 0.001 0.000 0.216 228 A C 2.299 179.875 177.584 -0.012 0.000 1.181 228 A CA 2.209 54.226 52.037 -0.034 0.000 0.620 228 A CB -1.123 17.850 19.000 -0.044 0.000 0.819 228 A HN 0.462 nan 8.150 nan 0.000 0.442 229 T N 0.566 115.108 114.554 -0.020 0.000 2.635 229 T HA -0.129 4.222 4.350 0.001 0.000 0.267 229 T C 2.206 176.931 174.700 0.042 0.000 1.040 229 T CA 1.943 64.043 62.100 -0.001 0.000 1.156 229 T CB -0.548 68.305 68.868 -0.025 0.000 0.863 229 T HN 0.614 nan 8.240 nan 0.000 0.430 230 A N 1.222 124.098 122.820 0.094 0.000 1.972 230 A HA 0.186 4.507 4.320 0.001 0.000 0.219 230 A C 2.562 180.192 177.584 0.076 0.000 1.169 230 A CA 1.740 53.858 52.037 0.135 0.000 0.635 230 A CB -0.913 18.239 19.000 0.252 0.000 0.810 230 A HN 0.526 nan 8.150 nan 0.000 0.446 231 A N -0.100 122.749 122.820 0.049 0.000 2.066 231 A HA 0.042 4.362 4.320 0.001 0.000 0.218 231 A C 2.345 179.940 177.584 0.018 0.000 1.157 231 A CA 1.964 54.015 52.037 0.024 0.000 0.670 231 A CB -0.488 18.517 19.000 0.009 0.000 0.804 231 A HN 0.897 nan 8.150 nan 0.000 0.453 232 S N -1.305 114.406 115.700 0.019 0.000 2.499 232 S HA 0.219 4.689 4.470 0.001 0.000 0.225 232 S C 0.905 175.515 174.600 0.017 0.000 1.050 232 S CA 0.635 58.842 58.200 0.013 0.000 0.928 232 S CB -0.333 62.870 63.200 0.006 0.000 0.803 232 S HN 0.940 nan 8.310 nan 0.000 0.506 233 S N 1.030 116.746 115.700 0.025 0.000 2.732 233 S HA 0.628 5.099 4.470 0.001 0.000 0.293 233 S C 0.155 174.780 174.600 0.041 0.000 1.159 233 S CA 0.022 58.239 58.200 0.028 0.000 0.847 233 S CB 1.270 64.484 63.200 0.023 0.000 1.169 233 S HN 0.515 nan 8.310 nan 0.000 0.501 234 S N -0.115 115.610 115.700 0.041 0.000 2.575 234 S HA 0.147 4.617 4.470 0.001 0.000 0.237 234 S C 1.495 176.130 174.600 0.059 0.000 0.975 234 S CA 0.312 58.544 58.200 0.053 0.000 0.960 234 S CB -0.631 62.597 63.200 0.047 0.000 0.822 234 S HN 1.050 nan 8.310 nan 0.000 0.472 235 S N 2.174 117.905 115.700 0.052 0.000 2.419 235 S HA 0.004 4.474 4.470 0.001 0.000 0.235 235 S C 1.470 176.109 174.600 0.065 0.000 1.019 235 S CA 0.760 58.988 58.200 0.046 0.000 0.982 235 S CB -0.810 62.408 63.200 0.030 0.000 0.789 235 S HN 0.612 nan 8.310 nan 0.000 0.490 236 L N 0.683 121.969 121.223 0.104 0.000 2.592 236 L HA 0.318 4.659 4.340 0.001 0.000 0.227 236 L C 0.738 177.715 176.870 0.178 0.000 1.127 236 L CA 0.011 54.950 54.840 0.166 0.000 0.884 236 L CB -0.298 41.922 42.059 0.269 0.000 1.065 236 L HN 0.278 nan 8.230 nan 0.000 0.457 237 E N 1.060 121.337 120.200 0.128 0.000 2.390 237 E HA 0.235 4.586 4.350 0.001 0.000 0.261 237 E C -0.274 176.391 176.600 0.108 0.000 1.076 237 E CA 0.085 56.555 56.400 0.117 0.000 0.905 237 E CB 0.825 30.581 29.700 0.094 0.000 0.984 237 E HN -0.052 nan 8.360 nan 0.000 0.427 238 K N 0.875 121.342 120.400 0.112 0.000 2.477 238 K HA 0.431 4.751 4.320 0.001 0.000 0.255 238 K C -0.978 175.687 176.600 0.109 0.000 0.952 238 K CA -0.726 55.624 56.287 0.106 0.000 0.826 238 K CB 2.245 34.818 32.500 0.120 0.000 1.331 238 K HN 0.345 nan 8.250 nan 0.000 0.437 239 S N 0.649 116.412 115.700 0.105 0.000 2.654 239 S HA 0.568 5.038 4.470 0.001 0.000 0.283 239 S C -1.250 173.448 174.600 0.164 0.000 1.180 239 S CA -0.579 57.688 58.200 0.111 0.000 1.021 239 S CB 0.752 63.996 63.200 0.072 0.000 1.018 239 S HN 0.532 nan 8.310 nan 0.000 0.532 240 Y N 1.025 121.326 120.300 0.001 0.000 2.401 240 Y HA 0.328 4.878 4.550 0.001 0.000 0.330 240 Y C -0.849 175.046 175.900 -0.008 0.000 1.071 240 Y CA -0.539 57.555 58.100 -0.010 0.000 1.049 240 Y CB 1.191 39.631 38.460 -0.033 0.000 1.239 240 Y HN 0.710 nan 8.280 nan 0.000 0.437 241 E N 6.895 126.805 120.200 -0.482 0.000 2.130 241 E HA 0.373 4.723 4.350 0.001 0.000 0.284 241 E C -0.930 175.474 176.600 -0.328 0.000 1.018 241 E CA -0.441 55.781 56.400 -0.297 0.000 0.817 241 E CB 0.635 30.192 29.700 -0.237 0.000 1.078 241 E HN 0.741 nan 8.360 nan 0.000 0.396 242 L N 5.704 126.916 121.223 -0.018 0.000 2.476 242 L HA 0.092 4.433 4.340 0.001 0.000 0.264 242 L C -1.415 175.468 176.870 0.021 0.000 1.224 242 L CA -1.414 53.487 54.840 0.102 0.000 0.821 242 L CB -0.003 42.148 42.059 0.154 0.000 1.101 242 L HN 0.558 nan 8.230 nan 0.000 0.488 243 P HA -0.191 nan 4.420 nan 0.000 0.216 243 P C 0.597 177.905 177.300 0.014 0.000 1.150 243 P CA 1.319 64.436 63.100 0.028 0.000 0.843 243 P CB -0.039 31.692 31.700 0.051 0.000 0.787 244 D N -2.320 118.095 120.400 0.025 0.000 2.336 244 D HA 0.095 4.735 4.640 0.001 0.000 0.229 244 D C 1.429 177.734 176.300 0.008 0.000 1.061 244 D CA 0.669 54.678 54.000 0.015 0.000 0.875 244 D CB -0.818 39.993 40.800 0.019 0.000 0.904 244 D HN 0.248 nan 8.370 nan 0.000 0.525 245 G N -0.133 108.666 108.800 -0.001 0.000 2.258 245 G HA2 -0.344 3.616 3.960 0.001 0.000 0.233 245 G HA3 -0.344 3.616 3.960 0.001 0.000 0.233 245 G C 0.178 175.079 174.900 0.001 0.000 1.006 245 G CA 0.112 45.206 45.100 -0.009 0.000 0.620 245 G HN 0.629 nan 8.290 nan 0.000 0.511 246 Q N 1.226 121.037 119.800 0.019 0.000 2.263 246 Q HA 0.387 4.727 4.340 0.001 0.000 0.289 246 Q C 0.653 176.678 176.000 0.042 0.000 1.061 246 Q CA 0.392 56.217 55.803 0.036 0.000 0.927 246 Q CB 0.858 29.625 28.738 0.048 0.000 1.154 246 Q HN 1.128 nan 8.270 nan 0.000 0.378 247 V N 4.508 124.450 119.914 0.045 0.000 2.481 247 V HA 0.636 4.756 4.120 0.001 0.000 0.286 247 V C -0.177 175.970 176.094 0.089 0.000 1.042 247 V CA -0.514 61.817 62.300 0.052 0.000 0.928 247 V CB 0.878 32.721 31.823 0.034 0.000 0.986 247 V HN 0.741 nan 8.190 nan 0.000 0.462 248 I N 2.250 122.873 120.570 0.088 0.000 3.067 248 I HA 0.838 5.008 4.170 0.001 0.000 0.312 248 I C -0.205 175.972 176.117 0.100 0.000 1.073 248 I CA -0.582 60.754 61.300 0.060 0.000 1.016 248 I CB 2.506 40.328 38.000 -0.297 0.000 1.227 248 I HN 0.551 nan 8.210 nan 0.000 0.456 249 T N 4.733 119.389 114.554 0.169 0.000 2.792 249 T HA 0.580 4.931 4.350 0.001 0.000 0.280 249 T C -0.299 174.487 174.700 0.144 0.000 0.990 249 T CA -0.309 61.886 62.100 0.158 0.000 0.960 249 T CB 1.103 70.072 68.868 0.169 0.000 0.939 249 T HN 0.314 nan 8.240 nan 0.000 0.439 250 I N 2.878 123.503 120.570 0.092 0.000 2.336 250 I HA 0.532 4.702 4.170 0.001 0.000 0.292 250 I C 0.913 177.078 176.117 0.080 0.000 0.991 250 I CA -0.439 60.897 61.300 0.060 0.000 1.227 250 I CB 0.762 38.772 38.000 0.017 0.000 1.366 250 I HN 0.777 nan 8.210 nan 0.000 0.466 251 G N 5.088 113.921 108.800 0.056 0.000 3.345 251 G HA2 0.018 3.978 3.960 0.001 0.000 0.202 251 G HA3 0.018 3.978 3.960 0.001 0.000 0.202 251 G C 0.771 175.670 174.900 -0.002 0.000 1.740 251 G CA 0.051 45.189 45.100 0.063 0.000 0.806 251 G HN 0.577 nan 8.290 nan 0.000 0.718 252 N N 0.985 119.622 118.700 -0.105 0.000 2.520 252 N HA -0.027 4.713 4.740 0.001 0.000 0.185 252 N C 1.382 176.465 175.510 -0.712 0.000 1.068 252 N CA 1.415 54.168 53.050 -0.495 0.000 0.911 252 N CB -0.210 38.051 38.487 -0.376 0.000 0.961 252 N HN 0.445 nan 8.380 nan 0.000 0.446 253 E N 0.818 120.821 120.200 -0.329 0.000 2.153 253 E HA -0.069 4.281 4.350 0.001 0.000 0.194 253 E C 1.838 178.291 176.600 -0.244 0.000 0.988 253 E CA 0.858 57.101 56.400 -0.262 0.000 0.811 253 E CB -0.173 29.430 29.700 -0.162 0.000 0.746 253 E HN 0.440 nan 8.360 nan 0.000 0.466 254 R N -0.303 120.087 120.500 -0.183 0.000 2.133 254 R HA -0.181 4.160 4.340 0.001 0.000 0.247 254 R C 1.853 178.039 176.300 -0.190 0.000 1.151 254 R CA 1.899 57.963 56.100 -0.060 0.000 0.971 254 R CB -0.381 30.026 30.300 0.180 0.000 0.866 254 R HN 0.419 nan 8.270 nan 0.000 0.447 255 F N -2.290 117.484 119.950 -0.292 0.000 2.727 255 F HA 0.370 4.897 4.527 0.000 0.000 0.302 255 F C 1.745 177.532 175.800 -0.021 0.000 1.107 255 F CA -0.614 57.167 58.000 -0.366 0.000 1.277 255 F CB -0.110 38.503 39.000 -0.645 0.000 1.079 255 F HN -0.337 nan 8.300 nan 0.000 0.594 256 R N 0.284 120.644 120.500 -0.233 0.000 2.115 256 R HA -0.099 4.241 4.340 0.001 0.000 0.230 256 R C 2.346 178.780 176.300 0.223 0.000 1.111 256 R CA 1.367 57.553 56.100 0.143 0.000 0.976 256 R CB -0.928 29.408 30.300 0.060 0.000 0.870 256 R HN 0.587 nan 8.270 nan 0.000 0.445 257 C N 1.677 121.024 119.300 0.078 0.000 2.455 257 C HA -0.001 4.459 4.460 0.001 0.000 0.281 257 C C -0.546 174.438 174.990 -0.009 0.000 1.237 257 C CA 0.751 59.857 59.018 0.147 0.000 1.726 257 C CB -0.966 26.791 27.740 0.029 0.000 2.068 257 C HN 0.288 nan 8.230 nan 0.000 0.466 258 P HA -0.032 nan 4.420 nan 0.000 0.237 258 P C 1.057 178.224 177.300 -0.221 0.000 1.178 258 P CA 1.370 64.191 63.100 -0.465 0.000 0.766 258 P CB -0.299 30.790 31.700 -1.018 0.000 0.876 259 E N 0.638 120.748 120.200 -0.149 0.000 2.209 259 E HA -0.139 4.211 4.350 0.001 0.000 0.196 259 E C 1.677 178.000 176.600 -0.463 0.000 0.993 259 E CA 1.619 57.853 56.400 -0.275 0.000 0.819 259 E CB -1.251 28.126 29.700 -0.538 0.000 0.745 259 E HN 0.102 nan 8.360 nan 0.000 0.477 260 T N 1.013 115.329 114.554 -0.397 0.000 2.721 260 T HA -0.206 4.144 4.350 0.001 0.000 0.268 260 T C 1.751 176.233 174.700 -0.364 0.000 1.038 260 T CA 1.511 63.347 62.100 -0.438 0.000 1.145 260 T CB -0.320 68.356 68.868 -0.319 0.000 0.858 260 T HN 0.186 nan 8.240 nan 0.000 0.459 261 L N -0.542 120.491 121.223 -0.318 0.000 2.043 261 L HA -0.109 4.231 4.340 0.001 0.000 0.212 261 L C 2.215 178.793 176.870 -0.486 0.000 1.075 261 L CA 1.570 56.167 54.840 -0.405 0.000 0.752 261 L CB -0.581 41.176 42.059 -0.503 0.000 0.891 261 L HN 0.268 nan 8.230 nan 0.000 0.432 262 F N -0.864 118.938 119.950 -0.246 0.000 2.569 262 F HA 0.022 4.549 4.527 0.000 0.000 0.295 262 F C 1.022 176.682 175.800 -0.234 0.000 1.115 262 F CA 0.358 58.246 58.000 -0.186 0.000 1.450 262 F CB 0.141 38.958 39.000 -0.304 0.000 1.107 262 F HN 0.064 nan 8.300 nan 0.000 0.563 263 Q N 0.277 119.875 119.800 -0.337 0.000 2.932 263 Q HA 0.205 4.545 4.340 0.001 0.000 0.248 263 Q C -2.205 173.554 176.000 -0.401 0.000 0.982 263 Q CA -1.621 53.925 55.803 -0.430 0.000 0.730 263 Q CB 1.349 29.622 28.738 -0.775 0.000 1.249 263 Q HN -0.000 nan 8.270 nan 0.000 0.476 264 P HA -0.190 nan 4.420 nan 0.000 0.225 264 P C 1.346 178.584 177.300 -0.104 0.000 1.148 264 P CA 1.182 64.174 63.100 -0.180 0.000 0.779 264 P CB 0.253 31.867 31.700 -0.143 0.000 0.780 265 S N -1.767 113.906 115.700 -0.045 0.000 2.440 265 S HA -0.189 4.282 4.470 0.001 0.000 0.238 265 S C 1.693 176.374 174.600 0.135 0.000 1.010 265 S CA 0.862 59.089 58.200 0.044 0.000 0.972 265 S CB -1.601 61.645 63.200 0.077 0.000 0.774 265 S HN -0.044 nan 8.310 nan 0.000 0.501 266 F N 2.634 122.462 119.950 -0.204 0.000 2.202 266 F HA 0.069 4.596 4.527 0.000 0.000 0.301 266 F C 1.829 177.403 175.800 -0.376 0.000 1.082 266 F CA 0.281 58.101 58.000 -0.299 0.000 1.313 266 F CB -0.562 38.149 39.000 -0.483 0.000 1.024 266 F HN 0.423 nan 8.300 nan 0.000 0.495 267 I N -3.678 116.799 120.570 -0.154 0.000 3.877 267 I HA 0.539 4.709 4.170 0.001 0.000 0.332 267 I C 1.253 177.337 176.117 -0.056 0.000 1.525 267 I CA 0.376 61.592 61.300 -0.142 0.000 1.146 267 I CB -0.092 37.797 38.000 -0.184 0.000 1.137 267 I HN 0.107 nan 8.210 nan 0.000 0.424 268 G N 1.696 110.478 108.800 -0.030 0.000 2.153 268 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 268 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 268 G C 0.076 174.959 174.900 -0.029 0.000 0.994 268 G CA 0.324 45.414 45.100 -0.017 0.000 0.698 268 G HN 0.485 nan 8.290 nan 0.000 0.521 269 M N -0.570 119.003 119.600 -0.046 0.000 2.314 269 M HA 0.396 4.877 4.480 0.001 0.000 0.342 269 M C 1.216 177.487 176.300 -0.049 0.000 1.171 269 M CA -0.201 55.065 55.300 -0.057 0.000 1.098 269 M CB 1.410 33.961 32.600 -0.081 0.000 1.559 269 M HN 0.199 nan 8.290 nan 0.000 0.459 270 E N 0.652 120.823 120.200 -0.048 0.000 2.472 270 E HA 0.035 4.385 4.350 0.001 0.000 0.196 270 E C 0.281 176.850 176.600 -0.051 0.000 1.033 270 E CA -0.166 56.211 56.400 -0.040 0.000 0.886 270 E CB 0.579 30.261 29.700 -0.031 0.000 0.944 270 E HN 0.645 nan 8.360 nan 0.000 0.492 271 S N 0.310 115.969 115.700 -0.068 0.000 2.558 271 S HA 0.194 4.664 4.470 0.001 0.000 0.287 271 S C 0.296 174.845 174.600 -0.086 0.000 1.321 271 S CA -0.025 58.126 58.200 -0.081 0.000 1.048 271 S CB 0.670 63.809 63.200 -0.101 0.000 0.844 271 S HN 0.313 nan 8.310 nan 0.000 0.512 272 A N 3.774 126.539 122.820 -0.091 0.000 2.448 272 A HA 0.547 4.868 4.320 0.001 0.000 0.239 272 A C 0.974 178.471 177.584 -0.144 0.000 1.080 272 A CA 0.071 52.039 52.037 -0.114 0.000 0.779 272 A CB -0.547 18.378 19.000 -0.126 0.000 1.026 272 A HN 1.157 nan 8.150 nan 0.000 0.499 273 G N -0.646 108.060 108.800 -0.155 0.000 2.616 273 G HA2 0.397 4.358 3.960 0.001 0.000 0.268 273 G HA3 0.397 4.358 3.960 0.001 0.000 0.268 273 G C 1.015 175.805 174.900 -0.183 0.000 1.213 273 G CA -0.049 44.982 45.100 -0.115 0.000 0.926 273 G HN 1.191 nan 8.290 nan 0.000 0.523 274 I N -1.605 118.844 120.570 -0.200 0.000 2.335 274 I HA -0.206 3.964 4.170 0.001 0.000 0.251 274 I C 2.312 178.397 176.117 -0.052 0.000 1.129 274 I CA 1.857 63.035 61.300 -0.204 0.000 1.402 274 I CB -0.593 37.194 38.000 -0.355 0.000 1.069 274 I HN 0.628 nan 8.210 nan 0.000 0.424 275 H N 1.251 120.297 119.070 -0.040 0.000 2.357 275 H HA -0.028 4.528 4.556 0.001 0.000 0.301 275 H C 1.621 177.013 175.328 0.107 0.000 1.082 275 H CA 1.706 57.822 56.048 0.113 0.000 1.342 275 H CB -0.874 29.030 29.762 0.237 0.000 1.389 275 H HN 0.528 nan 8.280 nan 0.000 0.511 276 E N 0.518 120.346 120.200 -0.619 0.000 2.107 276 E HA -0.092 4.258 4.350 0.001 0.000 0.191 276 E C 2.352 178.899 176.600 -0.089 0.000 0.982 276 E CA 1.610 57.812 56.400 -0.331 0.000 0.809 276 E CB 0.141 29.576 29.700 -0.442 0.000 0.756 276 E HN 0.734 nan 8.360 nan 0.000 0.459 277 T N -1.521 112.954 114.554 -0.132 0.000 2.821 277 T HA -0.106 4.245 4.350 0.001 0.000 0.267 277 T C 2.037 176.704 174.700 -0.055 0.000 1.046 277 T CA 1.521 63.570 62.100 -0.086 0.000 1.139 277 T CB -0.511 68.292 68.868 -0.108 0.000 0.871 277 T HN -0.059 nan 8.240 nan 0.000 0.454 278 T N 0.930 115.470 114.554 -0.023 0.000 2.708 278 T HA -0.082 4.268 4.350 0.001 0.000 0.266 278 T C 1.461 176.161 174.700 -0.000 0.000 1.037 278 T CA 1.602 63.699 62.100 -0.006 0.000 1.146 278 T CB -0.686 68.211 68.868 0.048 0.000 0.865 278 T HN 0.552 nan 8.240 nan 0.000 0.435 279 Y N 2.895 123.176 120.300 -0.031 0.000 2.128 279 Y HA -0.208 4.343 4.550 0.001 0.000 0.284 279 Y C 2.220 178.095 175.900 -0.041 0.000 1.154 279 Y CA 1.454 59.553 58.100 -0.002 0.000 1.149 279 Y CB -0.559 37.932 38.460 0.052 0.000 0.976 279 Y HN 0.116 nan 8.280 nan 0.000 0.505 280 N N -0.374 118.264 118.700 -0.103 0.000 2.166 280 N HA -0.193 4.547 4.740 0.001 0.000 0.186 280 N C 2.173 177.554 175.510 -0.215 0.000 1.019 280 N CA 1.404 54.345 53.050 -0.183 0.000 0.856 280 N CB -0.778 37.675 38.487 -0.056 0.000 0.993 280 N HN 0.403 nan 8.380 nan 0.000 0.426 281 S N 0.736 116.330 115.700 -0.176 0.000 2.356 281 S HA 0.012 4.482 4.470 0.001 0.000 0.223 281 S C 1.997 176.461 174.600 -0.227 0.000 1.032 281 S CA 0.631 58.723 58.200 -0.180 0.000 1.005 281 S CB -0.228 62.883 63.200 -0.147 0.000 0.867 281 S HN 0.221 nan 8.310 nan 0.000 0.449 282 I N 1.325 121.724 120.570 -0.286 0.000 2.208 282 I HA -0.180 3.990 4.170 0.001 0.000 0.245 282 I C 2.352 178.288 176.117 -0.301 0.000 1.097 282 I CA 1.033 62.127 61.300 -0.344 0.000 1.363 282 I CB -0.282 37.378 38.000 -0.565 0.000 1.051 282 I HN 0.342 nan 8.210 nan 0.000 0.413 283 M N 0.191 119.567 119.600 -0.374 0.000 2.374 283 M HA -0.147 4.334 4.480 0.001 0.000 0.264 283 M C 1.956 178.166 176.300 -0.149 0.000 1.067 283 M CA 1.518 56.641 55.300 -0.294 0.000 1.103 283 M CB -0.935 31.409 32.600 -0.426 0.000 1.402 283 M HN 0.172 nan 8.290 nan 0.000 0.444 284 K N -0.942 119.381 120.400 -0.129 0.000 2.418 284 K HA 0.034 4.355 4.320 0.001 0.000 0.195 284 K C 0.402 177.045 176.600 0.072 0.000 1.035 284 K CA -0.010 56.262 56.287 -0.025 0.000 1.003 284 K CB 0.165 32.639 32.500 -0.042 0.000 0.793 284 K HN 0.275 nan 8.250 nan 0.000 0.494 285 C N 1.751 121.044 119.300 -0.011 0.000 2.398 285 C HA 0.139 4.599 4.460 0.001 0.000 0.364 285 C C 0.493 175.493 174.990 0.017 0.000 1.219 285 C CA -1.527 57.517 59.018 0.044 0.000 2.312 285 C CB 0.628 28.337 27.740 -0.051 0.000 2.428 285 C HN 0.418 nan 8.230 nan 0.000 0.564 286 D N 1.030 121.439 120.400 0.015 0.000 2.752 286 D HA -0.083 4.558 4.640 0.001 0.000 0.225 286 D C 1.172 177.451 176.300 -0.036 0.000 1.104 286 D CA 0.534 54.513 54.000 -0.036 0.000 0.832 286 D CB 0.472 41.220 40.800 -0.086 0.000 1.161 286 D HN 0.481 nan 8.370 nan 0.000 0.505 287 I N 2.972 123.529 120.570 -0.021 0.000 2.185 287 I HA -0.342 3.828 4.170 0.001 0.000 0.246 287 I C 1.622 177.742 176.117 0.005 0.000 1.088 287 I CA 1.266 62.565 61.300 -0.001 0.000 1.347 287 I CB -0.134 37.870 38.000 0.005 0.000 1.041 287 I HN 0.404 nan 8.210 nan 0.000 0.415 288 D N 0.547 120.938 120.400 -0.015 0.000 2.350 288 D HA -0.076 4.565 4.640 0.001 0.000 0.216 288 D C 1.847 178.146 176.300 -0.002 0.000 0.968 288 D CA 1.083 55.079 54.000 -0.008 0.000 0.894 288 D CB -0.025 40.759 40.800 -0.026 0.000 0.909 288 D HN 0.613 nan 8.370 nan 0.000 0.520 289 I N -3.153 117.402 120.570 -0.026 0.000 4.057 289 I HA 0.212 4.382 4.170 0.001 0.000 0.334 289 I C 1.789 177.929 176.117 0.039 0.000 1.308 289 I CA -0.284 61.020 61.300 0.008 0.000 1.125 289 I CB 0.316 38.275 38.000 -0.068 0.000 1.034 289 I HN -0.300 nan 8.210 nan 0.000 0.401 290 R N 2.194 122.711 120.500 0.029 0.000 2.081 290 R HA -0.119 4.221 4.340 0.001 0.000 0.235 290 R C 2.607 178.993 176.300 0.145 0.000 1.131 290 R CA 2.197 58.310 56.100 0.020 0.000 0.960 290 R CB -0.529 29.804 30.300 0.055 0.000 0.856 290 R HN 0.559 nan 8.270 nan 0.000 0.436 291 K N 1.394 121.913 120.400 0.199 0.000 2.063 291 K HA -0.184 4.136 4.320 0.001 0.000 0.208 291 K C 1.602 178.314 176.600 0.187 0.000 1.048 291 K CA 2.066 58.493 56.287 0.234 0.000 0.928 291 K CB -0.766 31.821 32.500 0.145 0.000 0.713 291 K HN 0.162 nan 8.250 nan 0.000 0.442 292 D N 0.450 120.930 120.400 0.134 0.000 2.178 292 D HA -0.058 4.582 4.640 0.001 0.000 0.201 292 D C 1.936 178.293 176.300 0.095 0.000 0.980 292 D CA 1.031 55.101 54.000 0.117 0.000 0.842 292 D CB -0.033 40.847 40.800 0.133 0.000 0.948 292 D HN 0.453 nan 8.370 nan 0.000 0.472 293 L N -0.475 120.780 121.223 0.053 0.000 2.027 293 L HA -0.181 4.160 4.340 0.001 0.000 0.206 293 L C 2.415 179.283 176.870 -0.004 0.000 1.074 293 L CA 0.980 55.804 54.840 -0.027 0.000 0.745 293 L CB -0.614 41.355 42.059 -0.151 0.000 0.898 293 L HN 0.027 nan 8.230 nan 0.000 0.433 294 Y N 0.342 120.672 120.300 0.050 0.000 2.207 294 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 294 Y C 2.575 178.507 175.900 0.053 0.000 1.156 294 Y CA 1.163 59.297 58.100 0.057 0.000 1.182 294 Y CB -0.615 37.883 38.460 0.062 0.000 0.979 294 Y HN 0.135 nan 8.280 nan 0.000 0.521 295 A N -0.794 122.153 122.820 0.212 0.000 2.235 295 A HA 0.003 4.323 4.320 0.001 0.000 0.208 295 A C 0.771 178.415 177.584 0.099 0.000 1.172 295 A CA 0.715 52.833 52.037 0.135 0.000 0.786 295 A CB -0.262 18.804 19.000 0.111 0.000 0.804 295 A HN 0.379 nan 8.150 nan 0.000 0.479 296 N N 1.302 120.056 118.700 0.090 0.000 2.646 296 N HA 0.074 4.814 4.740 0.001 0.000 0.296 296 N C -1.604 173.936 175.510 0.050 0.000 1.886 296 N CA -0.247 52.841 53.050 0.064 0.000 0.855 296 N CB 0.465 38.985 38.487 0.056 0.000 1.336 296 N HN 0.223 nan 8.380 nan 0.000 0.496 297 N N 0.940 119.677 118.700 0.061 0.000 2.406 297 N HA 0.191 4.932 4.740 0.001 0.000 0.251 297 N C -0.182 175.355 175.510 0.045 0.000 1.069 297 N CA -0.009 53.071 53.050 0.050 0.000 0.947 297 N CB 1.982 40.514 38.487 0.076 0.000 1.111 297 N HN -0.044 nan 8.380 nan 0.000 0.497 298 V N 3.815 123.746 119.914 0.028 0.000 2.398 298 V HA 0.369 4.490 4.120 0.001 0.000 0.286 298 V C 0.510 176.616 176.094 0.021 0.000 1.026 298 V CA -0.734 61.581 62.300 0.026 0.000 0.868 298 V CB 1.361 33.194 31.823 0.017 0.000 0.982 298 V HN 0.497 nan 8.190 nan 0.000 0.443 299 M N 4.487 124.104 119.600 0.029 0.000 2.216 299 M HA 0.589 5.069 4.480 0.001 0.000 0.356 299 M C 0.048 176.356 176.300 0.013 0.000 1.205 299 M CA 0.105 55.420 55.300 0.025 0.000 1.122 299 M CB 1.259 33.883 32.600 0.039 0.000 1.571 299 M HN 0.775 nan 8.290 nan 0.000 0.464 300 S N 0.845 116.547 115.700 0.004 0.000 2.579 300 S HA 0.943 5.413 4.470 0.001 0.000 0.272 300 S C -0.327 174.264 174.600 -0.016 0.000 1.141 300 S CA -0.074 58.123 58.200 -0.005 0.000 0.843 300 S CB 2.135 65.334 63.200 -0.002 0.000 1.122 300 S HN 1.465 nan 8.310 nan 0.000 0.468 301 G N 0.040 108.820 108.800 -0.034 0.000 2.663 301 G HA2 0.335 4.295 3.960 0.001 0.000 0.686 301 G HA3 0.335 4.295 3.960 0.001 0.000 0.686 301 G C 0.638 175.487 174.900 -0.086 0.000 1.246 301 G CA -0.108 44.962 45.100 -0.050 0.000 0.795 301 G HN 1.802 nan 8.290 nan 0.000 0.627 302 G N -1.032 107.700 108.800 -0.113 0.000 2.443 302 G HA2 0.116 4.076 3.960 0.001 0.000 0.219 302 G HA3 0.116 4.076 3.960 0.001 0.000 0.219 302 G C 1.603 176.414 174.900 -0.147 0.000 1.131 302 G CA 2.181 47.187 45.100 -0.156 0.000 0.775 302 G HN 1.258 nan 8.290 nan 0.000 0.547 303 T N 0.645 115.157 114.554 -0.070 0.000 3.113 303 T HA 0.000 4.351 4.350 0.001 0.000 0.256 303 T C 2.408 177.164 174.700 0.092 0.000 1.131 303 T CA 1.372 63.479 62.100 0.013 0.000 1.074 303 T CB -0.086 68.821 68.868 0.066 0.000 0.944 303 T HN 0.514 nan 8.240 nan 0.000 0.516 304 T N -0.685 113.881 114.554 0.020 0.000 3.144 304 T HA 0.196 4.546 4.350 0.001 0.000 0.249 304 T C 1.581 176.303 174.700 0.036 0.000 1.089 304 T CA -0.103 62.036 62.100 0.065 0.000 0.989 304 T CB -0.270 68.618 68.868 0.034 0.000 0.992 304 T HN 0.067 nan 8.240 nan 0.000 0.540 305 M N 0.837 120.378 119.600 -0.100 0.000 2.618 305 M HA 0.257 4.737 4.480 0.001 0.000 0.240 305 M C -0.432 175.802 176.300 -0.110 0.000 1.123 305 M CA -0.208 55.010 55.300 -0.136 0.000 1.060 305 M CB -1.028 31.442 32.600 -0.218 0.000 1.535 305 M HN 0.340 nan 8.290 nan 0.000 0.507 306 Y N 1.705 122.038 120.300 0.055 0.000 2.632 306 Y HA 0.075 4.625 4.550 0.001 0.000 0.329 306 Y C -1.684 174.285 175.900 0.115 0.000 1.174 306 Y CA -1.788 56.370 58.100 0.097 0.000 1.469 306 Y CB -0.567 37.963 38.460 0.118 0.000 1.242 306 Y HN 0.104 nan 8.280 nan 0.000 0.540 307 P HA 0.056 nan 4.420 nan 0.000 0.266 307 P C 0.800 178.243 177.300 0.238 0.000 1.195 307 P CA 1.307 64.524 63.100 0.194 0.000 0.768 307 P CB 0.694 32.483 31.700 0.149 0.000 0.838 308 G N 2.311 111.207 108.800 0.159 0.000 2.199 308 G HA2 -0.338 3.623 3.960 0.001 0.000 0.254 308 G HA3 -0.338 3.623 3.960 0.001 0.000 0.254 308 G C 0.909 175.892 174.900 0.140 0.000 0.982 308 G CA 0.247 45.433 45.100 0.144 0.000 0.632 308 G HN 0.554 nan 8.290 nan 0.000 0.529 309 I N 0.936 121.619 120.570 0.189 0.000 2.315 309 I HA 0.135 4.306 4.170 0.001 0.000 0.248 309 I C 2.920 179.147 176.117 0.183 0.000 1.117 309 I CA 2.092 63.530 61.300 0.229 0.000 1.404 309 I CB -0.200 37.965 38.000 0.274 0.000 1.071 309 I HN 0.349 nan 8.210 nan 0.000 0.419 310 A N 0.186 123.085 122.820 0.131 0.000 1.902 310 A HA -0.236 4.084 4.320 0.001 0.000 0.217 310 A C 1.941 179.573 177.584 0.081 0.000 1.181 310 A CA 2.058 54.157 52.037 0.104 0.000 0.623 310 A CB -0.672 18.375 19.000 0.079 0.000 0.818 310 A HN 0.430 nan 8.150 nan 0.000 0.443 311 D N -0.885 119.550 120.400 0.058 0.000 2.144 311 D HA -0.117 4.523 4.640 0.001 0.000 0.200 311 D C 2.112 178.408 176.300 -0.006 0.000 0.978 311 D CA 1.360 55.375 54.000 0.025 0.000 0.833 311 D CB -0.225 40.583 40.800 0.013 0.000 0.961 311 D HN 0.382 nan 8.370 nan 0.000 0.470 312 R N 0.366 120.849 120.500 -0.029 0.000 2.075 312 R HA -0.048 4.292 4.340 0.001 0.000 0.232 312 R C 2.073 178.319 176.300 -0.089 0.000 1.126 312 R CA 1.031 57.034 56.100 -0.162 0.000 0.963 312 R CB -0.601 29.479 30.300 -0.367 0.000 0.858 312 R HN 0.027 nan 8.270 nan 0.000 0.435 313 M N 0.414 120.079 119.600 0.107 0.000 2.108 313 M HA -0.143 4.338 4.480 0.001 0.000 0.261 313 M C 2.107 178.484 176.300 0.128 0.000 1.066 313 M CA 1.908 57.334 55.300 0.211 0.000 1.107 313 M CB -0.391 32.354 32.600 0.242 0.000 1.356 313 M HN 0.263 nan 8.290 nan 0.000 0.406 314 Q N 0.397 120.247 119.800 0.083 0.000 2.030 314 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 314 Q C 2.063 178.085 176.000 0.037 0.000 0.986 314 Q CA 2.591 58.432 55.803 0.064 0.000 0.843 314 Q CB -0.427 28.337 28.738 0.043 0.000 0.904 314 Q HN 0.600 nan 8.270 nan 0.000 0.420 315 K N -0.567 119.832 120.400 -0.001 0.000 2.026 315 K HA -0.191 4.129 4.320 0.001 0.000 0.208 315 K C 1.847 178.430 176.600 -0.027 0.000 1.048 315 K CA 1.549 57.818 56.287 -0.030 0.000 0.929 315 K CB -0.066 32.393 32.500 -0.069 0.000 0.713 315 K HN 0.192 nan 8.250 nan 0.000 0.439 316 E N 0.896 121.077 120.200 -0.032 0.000 2.047 316 E HA -0.159 4.191 4.350 0.001 0.000 0.191 316 E C 2.112 178.774 176.600 0.105 0.000 0.987 316 E CA 0.918 57.315 56.400 -0.005 0.000 0.799 316 E CB -0.116 29.544 29.700 -0.067 0.000 0.752 316 E HN 0.398 nan 8.360 nan 0.000 0.449 317 I N 1.295 121.952 120.570 0.147 0.000 2.315 317 I HA -0.166 4.005 4.170 0.001 0.000 0.248 317 I C 2.173 178.345 176.117 0.093 0.000 1.117 317 I CA 1.071 62.480 61.300 0.182 0.000 1.404 317 I CB -1.519 36.629 38.000 0.248 0.000 1.071 317 I HN 0.054 nan 8.210 nan 0.000 0.419 318 T N 1.696 116.275 114.554 0.043 0.000 2.720 318 T HA -0.160 4.190 4.350 0.001 0.000 0.268 318 T C 2.079 176.759 174.700 -0.034 0.000 1.037 318 T CA 1.708 63.799 62.100 -0.014 0.000 1.144 318 T CB -0.311 68.548 68.868 -0.015 0.000 0.864 318 T HN 0.477 nan 8.240 nan 0.000 0.444 319 A N 0.736 123.541 122.820 -0.024 0.000 1.972 319 A HA 0.070 4.390 4.320 0.001 0.000 0.219 319 A C 2.242 179.779 177.584 -0.078 0.000 1.169 319 A CA 1.091 53.103 52.037 -0.041 0.000 0.635 319 A CB -0.611 18.370 19.000 -0.030 0.000 0.810 319 A HN 0.499 nan 8.150 nan 0.000 0.446 320 L N -1.233 119.927 121.223 -0.105 0.000 2.249 320 L HA 0.175 4.516 4.340 0.001 0.000 0.207 320 L C 1.626 178.313 176.870 -0.304 0.000 1.090 320 L CA 0.220 54.881 54.840 -0.299 0.000 0.802 320 L CB -0.442 41.353 42.059 -0.439 0.000 0.947 320 L HN 0.369 nan 8.230 nan 0.000 0.453 321 A N 0.242 123.002 122.820 -0.099 0.000 2.332 321 A HA 0.403 4.724 4.320 0.001 0.000 0.258 321 A C -2.161 175.374 177.584 -0.082 0.000 1.087 321 A CA -1.115 50.896 52.037 -0.043 0.000 0.802 321 A CB -0.528 18.288 19.000 -0.308 0.000 1.042 321 A HN -0.041 nan 8.150 nan 0.000 0.489 322 P HA -0.030 nan 4.420 nan 0.000 0.263 322 P C 1.048 178.299 177.300 -0.081 0.000 1.175 322 P CA 0.903 63.976 63.100 -0.045 0.000 0.761 322 P CB 0.594 32.278 31.700 -0.027 0.000 0.794 323 S N 1.366 117.036 115.700 -0.050 0.000 2.440 323 S HA -0.214 4.256 4.470 0.001 0.000 0.240 323 S C 1.515 176.085 174.600 -0.051 0.000 1.014 323 S CA 1.975 60.146 58.200 -0.048 0.000 0.980 323 S CB -1.425 61.757 63.200 -0.030 0.000 0.775 323 S HN 0.608 nan 8.310 nan 0.000 0.499 324 T N -1.537 112.985 114.554 -0.052 0.000 3.009 324 T HA 0.266 4.616 4.350 0.001 0.000 0.258 324 T C 0.710 175.371 174.700 -0.065 0.000 1.063 324 T CA 0.056 62.129 62.100 -0.045 0.000 1.139 324 T CB -0.564 68.287 68.868 -0.029 0.000 0.890 324 T HN 0.335 nan 8.240 nan 0.000 0.471 325 M N 2.897 122.428 119.600 -0.116 0.000 2.235 325 M HA 0.360 4.840 4.480 0.001 0.000 0.336 325 M C 0.261 176.488 176.300 -0.122 0.000 1.146 325 M CA 0.296 55.495 55.300 -0.168 0.000 1.018 325 M CB -0.057 32.293 32.600 -0.417 0.000 1.694 325 M HN 0.368 nan 8.290 nan 0.000 0.451 326 K N 5.827 126.192 120.400 -0.059 0.000 2.262 326 K HA 0.572 4.892 4.320 0.001 0.000 0.282 326 K C -0.922 175.694 176.600 0.028 0.000 1.066 326 K CA -0.232 56.050 56.287 -0.008 0.000 0.901 326 K CB -0.255 32.258 32.500 0.021 0.000 1.089 326 K HN 0.721 nan 8.250 nan 0.000 0.476 327 I N 1.878 122.466 120.570 0.030 0.000 2.412 327 I HA 0.418 4.588 4.170 0.001 0.000 0.296 327 I C 0.113 176.282 176.117 0.088 0.000 0.987 327 I CA -0.561 60.794 61.300 0.093 0.000 1.180 327 I CB 2.144 40.194 38.000 0.083 0.000 1.340 327 I HN 0.675 nan 8.210 nan 0.000 0.455 328 K N 6.972 127.436 120.400 0.107 0.000 2.541 328 K HA 0.536 4.856 4.320 0.001 0.000 0.250 328 K C -1.530 175.121 176.600 0.086 0.000 0.950 328 K CA -0.600 55.736 56.287 0.082 0.000 0.805 328 K CB 1.234 33.776 32.500 0.070 0.000 1.166 328 K HN 0.402 nan 8.250 nan 0.000 0.430 329 I N 5.547 126.163 120.570 0.077 0.000 2.331 329 I HA 0.310 4.480 4.170 0.001 0.000 0.292 329 I C -0.093 176.060 176.117 0.061 0.000 0.998 329 I CA -0.842 60.504 61.300 0.075 0.000 1.267 329 I CB 0.895 38.944 38.000 0.083 0.000 1.386 329 I HN 0.543 nan 8.210 nan 0.000 0.476 330 I N 5.431 126.034 120.570 0.056 0.000 2.330 330 I HA 0.487 4.657 4.170 0.001 0.000 0.289 330 I C 0.322 176.466 176.117 0.046 0.000 1.001 330 I CA -0.055 61.273 61.300 0.048 0.000 1.193 330 I CB 1.710 39.736 38.000 0.044 0.000 1.345 330 I HN 0.686 nan 8.210 nan 0.000 0.461 331 A N 7.781 130.628 122.820 0.045 0.000 2.709 331 A HA 0.727 5.047 4.320 0.001 0.000 0.332 331 A C -2.573 175.032 177.584 0.036 0.000 1.241 331 A CA -1.387 50.675 52.037 0.042 0.000 0.782 331 A CB -0.261 18.770 19.000 0.051 0.000 1.109 331 A HN 0.396 nan 8.150 nan 0.000 0.472 332 P HA 0.180 nan 4.420 nan 0.000 0.268 332 P C -1.972 175.345 177.300 0.028 0.000 1.205 332 P CA -0.936 62.184 63.100 0.035 0.000 0.771 332 P CB 0.589 32.314 31.700 0.041 0.000 0.858 333 P HA -0.189 nan 4.420 nan 0.000 0.217 333 P C 1.008 178.319 177.300 0.019 0.000 1.148 333 P CA 1.427 64.541 63.100 0.023 0.000 0.828 333 P CB -0.118 31.601 31.700 0.031 0.000 0.783 334 E N 0.561 120.785 120.200 0.041 0.000 2.445 334 E HA -0.075 4.275 4.350 0.001 0.000 0.189 334 E C 1.447 178.063 176.600 0.028 0.000 1.069 334 E CA 0.036 56.476 56.400 0.067 0.000 0.871 334 E CB -0.635 29.140 29.700 0.125 0.000 0.991 334 E HN 0.375 nan 8.360 nan 0.000 0.481 335 R N 2.241 122.735 120.500 -0.011 0.000 2.241 335 R HA -0.133 4.207 4.340 0.001 0.000 0.224 335 R C 2.004 178.251 176.300 -0.088 0.000 1.101 335 R CA 1.438 57.525 56.100 -0.021 0.000 0.995 335 R CB -0.741 29.552 30.300 -0.012 0.000 0.870 335 R HN 0.174 nan 8.270 nan 0.000 0.463 336 K N 0.007 120.274 120.400 -0.221 0.000 2.362 336 K HA -0.129 4.192 4.320 0.001 0.000 0.200 336 K C 0.117 176.437 176.600 -0.466 0.000 1.046 336 K CA 1.015 57.064 56.287 -0.397 0.000 0.952 336 K CB 0.064 32.223 32.500 -0.569 0.000 0.753 336 K HN 0.317 nan 8.250 nan 0.000 0.466 337 Y N 1.036 121.356 120.300 0.034 0.000 2.641 337 Y HA 0.167 4.717 4.550 0.000 0.000 0.248 337 Y C 1.998 177.983 175.900 0.142 0.000 1.170 337 Y CA -0.358 57.790 58.100 0.080 0.000 1.201 337 Y CB 0.655 39.147 38.460 0.052 0.000 1.232 337 Y HN 0.213 nan 8.280 nan 0.000 0.537 338 S N -1.446 114.364 115.700 0.185 0.000 2.402 338 S HA -0.128 4.343 4.470 0.001 0.000 0.229 338 S C 1.870 176.548 174.600 0.129 0.000 1.021 338 S CA 1.252 59.541 58.200 0.149 0.000 0.974 338 S CB -0.861 62.386 63.200 0.079 0.000 0.800 338 S HN 0.157 nan 8.310 nan 0.000 0.484 339 V N 0.561 120.547 119.914 0.120 0.000 2.255 339 V HA -0.168 3.952 4.120 0.001 0.000 0.247 339 V C 2.177 178.331 176.094 0.100 0.000 1.051 339 V CA 2.126 64.474 62.300 0.079 0.000 1.018 339 V CB -1.121 30.745 31.823 0.071 0.000 0.641 339 V HN 0.757 nan 8.190 nan 0.000 0.445 340 W N 0.465 121.793 121.300 0.047 0.000 2.335 340 W HA -0.225 4.436 4.660 0.001 0.000 0.311 340 W C 2.259 178.794 176.519 0.027 0.000 1.213 340 W CA 2.098 59.463 57.345 0.034 0.000 1.274 340 W CB -0.260 29.224 29.460 0.039 0.000 1.148 340 W HN 0.187 nan 8.180 nan 0.000 0.498 341 I N 0.538 121.296 120.570 0.314 0.000 2.208 341 I HA -0.262 3.909 4.170 0.001 0.000 0.245 341 I C 2.685 178.764 176.117 -0.062 0.000 1.097 341 I CA 1.673 63.076 61.300 0.171 0.000 1.363 341 I CB -1.308 36.845 38.000 0.254 0.000 1.051 341 I HN 0.199 nan 8.210 nan 0.000 0.413 342 G N 0.366 109.149 108.800 -0.028 0.000 2.440 342 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 342 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 342 G C 1.710 176.518 174.900 -0.153 0.000 1.154 342 G CA 0.895 45.971 45.100 -0.039 0.000 0.767 342 G HN 0.516 nan 8.290 nan 0.000 0.552 343 G N 0.100 108.737 108.800 -0.272 0.000 2.408 343 G HA2 -0.136 3.824 3.960 0.001 0.000 0.217 343 G HA3 -0.136 3.824 3.960 0.001 0.000 0.217 343 G C 2.058 176.663 174.900 -0.491 0.000 1.150 343 G CA 1.484 46.357 45.100 -0.378 0.000 0.776 343 G HN 0.502 nan 8.290 nan 0.000 0.542 344 S N 0.081 115.397 115.700 -0.640 0.000 2.368 344 S HA -0.033 4.437 4.470 0.001 0.000 0.224 344 S C 2.403 176.836 174.600 -0.280 0.000 1.029 344 S CA 0.943 58.809 58.200 -0.557 0.000 0.988 344 S CB -0.255 62.513 63.200 -0.720 0.000 0.838 344 S HN 0.361 nan 8.310 nan 0.000 0.462 345 I N 1.073 121.510 120.570 -0.222 0.000 2.113 345 I HA -0.163 4.007 4.170 0.001 0.000 0.238 345 I C 2.384 178.354 176.117 -0.244 0.000 1.070 345 I CA 1.077 62.280 61.300 -0.162 0.000 1.332 345 I CB -0.463 37.472 38.000 -0.108 0.000 1.044 345 I HN 0.322 nan 8.210 nan 0.000 0.402 346 L N 1.389 122.405 121.223 -0.344 0.000 1.990 346 L HA -0.221 4.120 4.340 0.001 0.000 0.213 346 L C 2.499 178.874 176.870 -0.826 0.000 1.072 346 L CA 2.337 56.828 54.840 -0.582 0.000 0.755 346 L CB -0.819 40.845 42.059 -0.660 0.000 0.889 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -2.024 120.355 122.820 -0.736 0.000 2.125 347 A HA -0.123 4.197 4.320 0.001 0.000 0.219 347 A C 2.272 179.849 177.584 -0.012 0.000 1.156 347 A CA 1.698 53.473 52.037 -0.436 0.000 0.671 347 A CB -0.637 18.297 19.000 -0.111 0.000 0.794 347 A HN 0.553 nan 8.150 nan 0.000 0.459 348 S N -0.614 115.039 115.700 -0.078 0.000 2.528 348 S HA 0.242 4.712 4.470 0.001 0.000 0.219 348 S C 0.537 175.151 174.600 0.022 0.000 0.985 348 S CA -0.226 57.983 58.200 0.015 0.000 0.914 348 S CB -0.211 62.982 63.200 -0.011 0.000 0.776 348 S HN 0.481 nan 8.310 nan 0.000 0.526 349 L N 2.425 123.637 121.223 -0.018 0.000 2.416 349 L HA 0.161 4.501 4.340 0.001 0.000 0.272 349 L C 1.698 178.603 176.870 0.059 0.000 1.161 349 L CA -0.458 54.380 54.840 -0.002 0.000 0.845 349 L CB 0.755 42.781 42.059 -0.055 0.000 1.119 349 L HN 0.237 nan 8.230 nan 0.000 0.464 350 S N -0.127 115.594 115.700 0.036 0.000 2.382 350 S HA -0.185 4.286 4.470 0.001 0.000 0.228 350 S C 1.770 176.385 174.600 0.024 0.000 1.027 350 S CA 1.269 59.494 58.200 0.041 0.000 0.991 350 S CB -0.644 62.570 63.200 0.023 0.000 0.823 350 S HN 0.864 nan 8.310 nan 0.000 0.469 351 T N -1.587 112.971 114.554 0.006 0.000 3.007 351 T HA 0.008 4.358 4.350 0.001 0.000 0.270 351 T C 1.310 175.998 174.700 -0.021 0.000 1.107 351 T CA 0.783 62.874 62.100 -0.016 0.000 1.118 351 T CB -0.737 68.112 68.868 -0.030 0.000 0.889 351 T HN 0.399 nan 8.240 nan 0.000 0.506 352 F N 1.932 121.774 119.950 -0.180 0.000 2.512 352 F HA 0.179 4.707 4.527 0.001 0.000 0.296 352 F C 2.288 177.905 175.800 -0.305 0.000 1.110 352 F CA 0.230 58.045 58.000 -0.308 0.000 1.446 352 F CB -0.222 38.527 39.000 -0.419 0.000 1.092 352 F HN -0.010 nan 8.300 nan 0.000 0.554 353 Q N 0.817 120.514 119.800 -0.173 0.000 2.226 353 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 353 Q C 2.138 178.072 176.000 -0.109 0.000 0.975 353 Q CA 1.713 57.483 55.803 -0.055 0.000 0.866 353 Q CB -0.899 27.919 28.738 0.133 0.000 0.915 353 Q HN 0.709 nan 8.270 nan 0.000 0.440 354 Q N -0.595 119.104 119.800 -0.169 0.000 2.436 354 Q HA -0.035 4.305 4.340 0.001 0.000 0.209 354 Q C 1.550 177.424 176.000 -0.209 0.000 0.965 354 Q CA 0.774 56.502 55.803 -0.125 0.000 0.910 354 Q CB -0.118 28.568 28.738 -0.087 0.000 0.980 354 Q HN 0.348 nan 8.270 nan 0.000 0.491 355 M N -0.563 118.729 119.600 -0.515 0.000 2.514 355 M HA 0.130 4.610 4.480 0.001 0.000 0.258 355 M C -0.324 175.700 176.300 -0.460 0.000 1.119 355 M CA 0.116 55.083 55.300 -0.554 0.000 1.111 355 M CB 0.162 32.290 32.600 -0.785 0.000 1.390 355 M HN 0.117 nan 8.290 nan 0.000 0.475 356 W N 1.616 122.614 121.300 -0.504 0.000 2.257 356 W HA 0.103 4.764 4.660 0.000 0.000 0.337 356 W C -0.228 176.298 176.519 0.012 0.000 1.321 356 W CA -0.434 56.808 57.345 -0.172 0.000 1.267 356 W CB 0.025 29.419 29.460 -0.109 0.000 1.187 356 W HN 0.000 nan 8.180 nan 0.000 0.565 357 I N 4.018 124.845 120.570 0.427 0.000 2.337 357 I HA 0.091 4.261 4.170 0.001 0.000 0.291 357 I C 0.959 177.323 176.117 0.411 0.000 1.046 357 I CA -0.395 61.120 61.300 0.359 0.000 1.324 357 I CB 0.193 38.422 38.000 0.382 0.000 1.409 357 I HN 0.352 nan 8.210 nan 0.000 0.494 358 T N 1.719 116.415 114.554 0.236 0.000 2.899 358 T HA 0.219 4.570 4.350 0.001 0.000 0.284 358 T C 0.974 175.645 174.700 -0.048 0.000 1.004 358 T CA -0.733 61.457 62.100 0.149 0.000 1.043 358 T CB 1.757 70.659 68.868 0.057 0.000 1.013 358 T HN 0.591 nan 8.240 nan 0.000 0.518 359 K N 0.741 121.077 120.400 -0.108 0.000 2.057 359 K HA -0.157 4.164 4.320 0.001 0.000 0.207 359 K C 2.309 178.757 176.600 -0.253 0.000 1.049 359 K CA 1.683 57.716 56.287 -0.423 0.000 0.931 359 K CB -0.465 31.969 32.500 -0.110 0.000 0.714 359 K HN 0.657 nan 8.250 nan 0.000 0.440 360 Q N 0.706 120.436 119.800 -0.116 0.000 2.061 360 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 360 Q C 1.966 177.916 176.000 -0.083 0.000 0.984 360 Q CA 2.167 57.923 55.803 -0.079 0.000 0.846 360 Q CB -0.136 28.575 28.738 -0.046 0.000 0.902 360 Q HN 0.473 nan 8.270 nan 0.000 0.421 361 E N -0.834 119.325 120.200 -0.067 0.000 2.077 361 E HA -0.215 4.135 4.350 0.001 0.000 0.193 361 E C 1.722 178.284 176.600 -0.063 0.000 0.989 361 E CA 1.168 57.543 56.400 -0.041 0.000 0.800 361 E CB -0.230 29.477 29.700 0.011 0.000 0.746 361 E HN 0.443 nan 8.360 nan 0.000 0.452 362 Y N 1.785 121.911 120.300 -0.290 0.000 2.293 362 Y HA -0.191 4.359 4.550 0.001 0.000 0.291 362 Y C 1.635 177.387 175.900 -0.247 0.000 1.137 362 Y CA 1.415 59.319 58.100 -0.328 0.000 1.202 362 Y CB 0.107 38.112 38.460 -0.758 0.000 0.990 362 Y HN -0.057 nan 8.280 nan 0.000 0.537 363 D N 0.433 120.715 120.400 -0.197 0.000 2.097 363 D HA -0.146 4.495 4.640 0.001 0.000 0.195 363 D C 2.338 178.516 176.300 -0.204 0.000 0.989 363 D CA 1.807 55.692 54.000 -0.192 0.000 0.827 363 D CB -0.409 40.335 40.800 -0.093 0.000 0.966 363 D HN 0.672 nan 8.370 nan 0.000 0.456 364 E N 0.990 121.100 120.200 -0.151 0.000 1.999 364 E HA 0.026 4.377 4.350 0.001 0.000 0.194 364 E C 2.141 178.653 176.600 -0.147 0.000 0.995 364 E CA 1.491 57.818 56.400 -0.122 0.000 0.825 364 E CB -1.126 28.526 29.700 -0.079 0.000 0.777 364 E HN 0.261 nan 8.360 nan 0.000 0.459 365 A N -0.127 122.612 122.820 -0.134 0.000 2.019 365 A HA 0.398 4.719 4.320 0.001 0.000 0.219 365 A C 2.066 179.552 177.584 -0.164 0.000 1.164 365 A CA 1.871 53.842 52.037 -0.111 0.000 0.644 365 A CB -1.106 17.861 19.000 -0.055 0.000 0.805 365 A HN 1.880 nan 8.150 nan 0.000 0.449 366 G N -1.747 106.853 108.800 -0.332 0.000 2.741 366 G HA2 -0.176 3.784 3.960 0.001 0.000 0.222 366 G HA3 -0.176 3.784 3.960 0.001 0.000 0.222 366 G C -1.036 173.706 174.900 -0.263 0.000 1.364 366 G CA -0.208 44.618 45.100 -0.455 0.000 0.866 366 G HN 0.172 nan 8.290 nan 0.000 0.555 367 P HA -0.208 nan 4.420 nan 0.000 0.220 367 P C 2.343 179.693 177.300 0.084 0.000 1.155 367 P CA 3.750 66.908 63.100 0.096 0.000 0.880 367 P CB -0.562 31.187 31.700 0.081 0.000 0.790 368 S N -0.347 115.393 115.700 0.068 0.000 2.387 368 S HA -0.214 4.256 4.470 0.001 0.000 0.230 368 S C 1.985 176.630 174.600 0.075 0.000 1.035 368 S CA 1.758 60.032 58.200 0.123 0.000 1.014 368 S CB -1.546 61.708 63.200 0.091 0.000 0.836 368 S HN 0.155 nan 8.310 nan 0.000 0.466 369 I N 0.669 121.268 120.570 0.047 0.000 2.530 369 I HA -0.128 4.042 4.170 0.001 0.000 0.257 369 I C 2.053 178.177 176.117 0.012 0.000 1.179 369 I CA 0.688 62.022 61.300 0.055 0.000 1.440 369 I CB 0.100 38.153 38.000 0.089 0.000 1.087 369 I HN 0.295 nan 8.210 nan 0.000 0.440 370 V N 1.403 121.243 119.914 -0.122 0.000 3.217 370 V HA -0.107 4.013 4.120 0.001 0.000 0.264 370 V C 1.125 177.055 176.094 -0.274 0.000 1.135 370 V CA 0.667 62.843 62.300 -0.206 0.000 1.142 370 V CB -0.834 30.857 31.823 -0.219 0.000 0.754 370 V HN 0.359 nan 8.190 nan 0.000 0.484 371 H N 0.000 119.102 119.070 0.054 0.000 2.539 371 H HA 0.000 4.556 4.556 0.001 0.000 0.296 371 H CA 0.000 56.073 56.048 0.042 0.000 1.023 371 H CB 0.000 29.793 29.762 0.052 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496