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 3eo8_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXELQDTIFK RQSVRKFKNQ DVSDEDILKX IKAAGAAPSG KNIQNWHFVV DATA SEQUENCE IKRRDLXEKI ADVITKKQQE ILVEXDKVSV DKANRFRKFV KNFTLFYLKA DATA SEQUENCE PVLVLVFTKV YNPSGYYELE LIDAPKETID KLFIRNPGXQ SLGAAIENFT DATA SEQUENCE LSAIELGYGS CWLTSQNYAA DEIEAVLEAE TGFEKGEYFL GAXLALGVPE DATA SEQUENCE DNLKSPSKKP VEEICTFIK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.890 174.900 -0.017 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 L N 3.114 124.347 121.223 0.018 0.000 1.970 3 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 3 L C 2.061 178.939 176.870 0.012 0.000 1.071 3 L CA 2.129 56.973 54.840 0.007 0.000 0.751 3 L CB -0.398 41.664 42.059 0.006 0.000 0.889 3 L HN 0.521 nan 8.230 nan 0.000 0.432 4 Q N -0.190 119.645 119.800 0.060 0.000 2.084 4 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 4 Q C 2.036 178.150 176.000 0.191 0.000 0.978 4 Q CA 1.755 57.640 55.803 0.137 0.000 0.844 4 Q CB -0.748 28.151 28.738 0.268 0.000 0.898 4 Q HN 0.600 nan 8.270 nan 0.000 0.426 5 D N 0.079 120.565 120.400 0.142 0.000 2.116 5 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 5 D C 1.856 178.208 176.300 0.087 0.000 0.998 5 D CA 1.883 55.960 54.000 0.128 0.000 0.836 5 D CB -0.295 40.549 40.800 0.073 0.000 0.951 5 D HN 0.289 nan 8.370 nan 0.000 0.449 6 T N 1.081 115.655 114.554 0.033 0.000 2.708 6 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 6 T C 2.294 176.972 174.700 -0.036 0.000 1.037 6 T CA 0.550 62.652 62.100 0.003 0.000 1.146 6 T CB -0.245 68.617 68.868 -0.011 0.000 0.865 6 T HN 0.166 nan 8.240 nan 0.000 0.435 7 I N 0.108 120.602 120.570 -0.126 0.000 2.208 7 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 7 I C 1.810 177.700 176.117 -0.380 0.000 1.097 7 I CA 1.580 62.691 61.300 -0.314 0.000 1.363 7 I CB -0.301 37.376 38.000 -0.538 0.000 1.051 7 I HN 0.175 nan 8.210 nan 0.000 0.413 8 F N 0.344 120.312 119.950 0.031 0.000 2.743 8 F HA 0.027 4.554 4.527 -0.000 0.000 0.297 8 F C 2.281 178.096 175.800 0.025 0.000 1.131 8 F CA 0.529 58.545 58.000 0.027 0.000 1.426 8 F CB -0.375 38.637 39.000 0.021 0.000 1.116 8 F HN -0.096 nan 8.300 nan 0.000 0.583 9 K N 0.789 121.269 120.400 0.133 0.000 2.228 9 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 9 K C 1.167 177.807 176.600 0.067 0.000 1.051 9 K CA 0.100 56.441 56.287 0.089 0.000 0.960 9 K CB 0.106 32.643 32.500 0.063 0.000 0.743 9 K HN -0.053 nan 8.250 nan 0.000 0.458 10 R N 2.094 122.625 120.500 0.051 0.000 2.502 10 R HA -0.039 4.301 4.340 -0.000 0.000 0.292 10 R C -0.804 175.537 176.300 0.067 0.000 0.998 10 R CA 0.764 56.899 56.100 0.057 0.000 1.056 10 R CB 0.342 30.669 30.300 0.045 0.000 0.939 10 R HN 0.282 nan 8.270 nan 0.000 0.411 11 Q N 1.417 121.259 119.800 0.071 0.000 2.528 11 Q HA 0.280 4.620 4.340 -0.000 0.000 0.289 11 Q C -0.917 175.133 176.000 0.085 0.000 1.091 11 Q CA -0.940 54.902 55.803 0.065 0.000 0.797 11 Q CB 2.227 30.987 28.738 0.037 0.000 1.466 11 Q HN 0.497 nan 8.270 nan 0.000 0.436 12 S N 1.089 116.837 115.700 0.080 0.000 2.414 12 S HA 0.190 4.660 4.470 -0.000 0.000 0.290 12 S C -0.316 174.298 174.600 0.024 0.000 1.160 12 S CA -0.415 57.846 58.200 0.102 0.000 1.069 12 S CB 0.083 63.351 63.200 0.113 0.000 1.012 12 S HN 0.257 nan 8.310 nan 0.000 0.510 13 V N 5.898 125.830 119.914 0.030 0.000 2.408 13 V HA 0.283 4.402 4.120 -0.000 0.000 0.267 13 V C 1.035 176.996 176.094 -0.221 0.000 1.047 13 V CA -0.102 62.102 62.300 -0.161 0.000 0.937 13 V CB 0.738 32.428 31.823 -0.221 0.000 0.999 13 V HN 0.812 nan 8.190 nan 0.000 0.472 14 R N 2.004 122.286 120.500 -0.364 0.000 2.535 14 R HA 0.226 4.566 4.340 -0.000 0.000 0.323 14 R C -0.399 175.783 176.300 -0.196 0.000 0.979 14 R CA -0.241 55.652 56.100 -0.344 0.000 1.120 14 R CB 0.937 30.762 30.300 -0.791 0.000 1.306 14 R HN 0.475 nan 8.270 nan 0.000 0.540 15 K N 0.606 120.739 120.400 -0.445 0.000 2.501 15 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 15 K C -1.367 174.958 176.600 -0.459 0.000 0.934 15 K CA -0.647 55.505 56.287 -0.224 0.000 0.797 15 K CB 1.914 34.337 32.500 -0.128 0.000 1.270 15 K HN -0.010 nan 8.250 nan 0.000 0.431 16 F N 0.642 120.632 119.950 0.067 0.000 2.576 16 F HA 0.525 5.051 4.527 -0.000 0.000 0.313 16 F C 0.624 176.457 175.800 0.055 0.000 1.078 16 F CA -1.182 56.862 58.000 0.074 0.000 0.921 16 F CB 1.879 40.935 39.000 0.092 0.000 1.232 16 F HN 0.238 nan 8.300 nan 0.000 0.459 17 K N 0.261 120.803 120.400 0.237 0.000 2.120 17 K HA 0.178 4.498 4.320 -0.000 0.000 0.245 17 K C -0.297 176.390 176.600 0.146 0.000 1.024 17 K CA -0.732 55.643 56.287 0.148 0.000 0.906 17 K CB 0.444 33.007 32.500 0.106 0.000 1.051 17 K HN 0.433 nan 8.250 nan 0.000 0.491 18 N N 2.119 120.876 118.700 0.095 0.000 3.034 18 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 18 N C -1.439 174.113 175.510 0.069 0.000 1.166 18 N CA 0.084 53.178 53.050 0.074 0.000 1.081 18 N CB 0.128 38.646 38.487 0.051 0.000 1.378 18 N HN 0.343 nan 8.380 nan 0.000 0.520 19 Q N 0.197 120.050 119.800 0.089 0.000 2.379 19 Q HA 0.261 4.601 4.340 -0.000 0.000 0.278 19 Q C -1.472 174.588 176.000 0.100 0.000 1.068 19 Q CA -0.961 54.896 55.803 0.091 0.000 0.816 19 Q CB 1.806 30.608 28.738 0.107 0.000 1.387 19 Q HN 0.317 nan 8.270 nan 0.000 0.413 20 D N 0.359 120.809 120.400 0.084 0.000 2.387 20 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 20 D C -1.100 175.265 176.300 0.108 0.000 1.141 20 D CA -0.416 53.620 54.000 0.059 0.000 0.987 20 D CB 1.471 42.289 40.800 0.029 0.000 1.116 20 D HN 0.188 nan 8.370 nan 0.000 0.491 21 V N 1.825 121.733 119.914 -0.010 0.000 2.409 21 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 21 V C 0.159 176.188 176.094 -0.107 0.000 1.020 21 V CA -0.945 61.253 62.300 -0.170 0.000 0.848 21 V CB 1.079 32.606 31.823 -0.494 0.000 0.990 21 V HN 0.670 nan 8.190 nan 0.000 0.430 22 S N 2.220 117.908 115.700 -0.020 0.000 2.562 22 S HA 0.098 4.567 4.470 -0.000 0.000 0.281 22 S C 0.754 175.314 174.600 -0.067 0.000 1.333 22 S CA -0.394 57.796 58.200 -0.016 0.000 1.052 22 S CB 0.887 64.104 63.200 0.029 0.000 0.884 22 S HN 0.677 nan 8.310 nan 0.000 0.506 23 D N 1.623 121.991 120.400 -0.053 0.000 2.158 23 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 23 D C 1.814 178.075 176.300 -0.065 0.000 0.995 23 D CA 1.382 55.346 54.000 -0.060 0.000 0.846 23 D CB -0.084 40.692 40.800 -0.040 0.000 0.941 23 D HN 0.682 nan 8.370 nan 0.000 0.456 24 E N 0.663 120.835 120.200 -0.046 0.000 2.106 24 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 24 E C 1.637 178.200 176.600 -0.062 0.000 0.984 24 E CA 0.689 57.061 56.400 -0.046 0.000 0.806 24 E CB -0.220 29.465 29.700 -0.026 0.000 0.750 24 E HN 0.355 nan 8.360 nan 0.000 0.458 25 D N 0.598 120.969 120.400 -0.049 0.000 2.117 25 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 25 D C 2.139 178.336 176.300 -0.171 0.000 0.987 25 D CA 0.643 54.610 54.000 -0.054 0.000 0.829 25 D CB -0.231 40.614 40.800 0.074 0.000 0.961 25 D HN 0.202 nan 8.370 nan 0.000 0.460 26 I N 0.328 120.777 120.570 -0.201 0.000 2.226 26 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 26 I C 2.339 178.311 176.117 -0.241 0.000 1.100 26 I CA 0.440 61.589 61.300 -0.252 0.000 1.374 26 I CB -0.160 37.746 38.000 -0.157 0.000 1.057 26 I HN -0.014 nan 8.210 nan 0.000 0.413 27 L N 0.993 122.120 121.223 -0.160 0.000 2.079 27 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 27 L C 1.454 178.216 176.870 -0.180 0.000 1.081 27 L CA 1.718 56.472 54.840 -0.143 0.000 0.752 27 L CB -0.534 41.470 42.059 -0.091 0.000 0.896 27 L HN 0.086 nan 8.230 nan 0.000 0.433 31 K N 2.383 122.654 120.400 -0.215 0.000 2.057 31 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 31 K C 2.013 178.530 176.600 -0.140 0.000 1.049 31 K CA 1.826 58.035 56.287 -0.130 0.000 0.931 31 K CB 0.024 32.463 32.500 -0.102 0.000 0.714 31 K HN 0.377 nan 8.250 nan 0.000 0.440 32 A N 1.143 123.849 122.820 -0.191 0.000 1.877 32 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 32 A C 2.362 179.825 177.584 -0.202 0.000 1.186 32 A CA 1.952 53.884 52.037 -0.174 0.000 0.620 32 A CB -0.994 17.889 19.000 -0.194 0.000 0.822 32 A HN 0.479 nan 8.150 nan 0.000 0.443 33 A N -0.537 122.111 122.820 -0.287 0.000 1.917 33 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 33 A C 2.364 179.642 177.584 -0.509 0.000 1.182 33 A CA 2.118 53.918 52.037 -0.395 0.000 0.633 33 A CB -1.434 17.246 19.000 -0.532 0.000 0.819 33 A HN 0.896 nan 8.150 nan 0.000 0.448 34 G N -1.443 107.189 108.800 -0.280 0.000 2.598 34 G HA2 0.189 4.149 3.960 -0.000 0.000 0.215 34 G HA3 0.189 4.149 3.960 -0.000 0.000 0.215 34 G C 1.261 176.251 174.900 0.151 0.000 1.131 34 G CA 0.978 46.095 45.100 0.029 0.000 0.785 34 G HN 0.848 nan 8.290 nan 0.000 0.539 35 A N -0.066 122.756 122.820 0.003 0.000 2.251 35 A HA 0.728 5.048 4.320 -0.000 0.000 0.209 35 A C 1.564 179.179 177.584 0.051 0.000 1.187 35 A CA 0.699 52.764 52.037 0.047 0.000 0.823 35 A CB -0.156 18.844 19.000 0.001 0.000 0.846 35 A HN 0.613 nan 8.150 nan 0.000 0.486 36 A N 1.422 124.228 122.820 -0.023 0.000 2.448 36 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 36 A C -1.971 175.738 177.584 0.209 0.000 1.080 36 A CA -0.846 51.194 52.037 0.004 0.000 0.779 36 A CB -0.262 18.617 19.000 -0.201 0.000 1.026 36 A HN 0.326 nan 8.150 nan 0.000 0.499 37 P HA 0.400 nan 4.420 nan 0.000 0.276 37 P C -0.621 176.824 177.300 0.241 0.000 1.244 37 P CA -0.141 63.061 63.100 0.170 0.000 0.801 37 P CB 1.242 33.000 31.700 0.097 0.000 1.006 38 S N -1.159 114.621 115.700 0.133 0.000 2.537 38 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 38 S C -0.109 174.400 174.600 -0.152 0.000 1.148 38 S CA -0.795 57.415 58.200 0.018 0.000 0.868 38 S CB 0.763 63.928 63.200 -0.058 0.000 1.115 38 S HN 0.584 nan 8.310 nan 0.000 0.461 39 G N 1.038 109.635 108.800 -0.338 0.000 2.202 39 G HA2 0.309 4.269 3.960 -0.000 0.000 0.251 39 G HA3 0.309 4.269 3.960 -0.000 0.000 0.251 39 G C 0.257 174.854 174.900 -0.505 0.000 1.219 39 G CA -0.138 44.652 45.100 -0.516 0.000 0.943 39 G HN 1.080 nan 8.290 nan 0.000 0.465 40 K N 1.063 121.371 120.400 -0.153 0.000 2.975 40 K HA -0.314 4.006 4.320 -0.000 0.000 0.257 40 K C 0.987 177.537 176.600 -0.083 0.000 1.005 40 K CA 0.765 57.029 56.287 -0.039 0.000 0.738 40 K CB -0.875 31.689 32.500 0.107 0.000 1.236 40 K HN 0.843 nan 8.250 nan 0.000 0.483 41 N N -0.249 118.383 118.700 -0.114 0.000 2.725 41 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 41 N C 0.520 175.924 175.510 -0.176 0.000 1.103 41 N CA 1.044 54.031 53.050 -0.104 0.000 0.707 41 N CB -0.948 37.515 38.487 -0.040 0.000 1.043 41 N HN 0.603 nan 8.380 nan 0.000 0.553 42 I N 0.278 120.687 120.570 -0.269 0.000 2.454 42 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 42 I C 0.434 176.291 176.117 -0.434 0.000 1.156 42 I CA 1.497 62.627 61.300 -0.282 0.000 1.433 42 I CB -0.144 37.681 38.000 -0.292 0.000 1.082 42 I HN 0.459 nan 8.210 nan 0.000 0.432 43 Q N 1.986 121.352 119.800 -0.723 0.000 2.443 43 Q HA -0.210 4.130 4.340 -0.000 0.000 0.337 43 Q C -0.223 174.891 176.000 -1.476 0.000 1.401 43 Q CA 0.552 55.413 55.803 -1.570 0.000 0.943 43 Q CB -1.917 26.304 28.738 -0.860 0.000 1.177 43 Q HN 0.676 nan 8.270 nan 0.000 0.394 44 N N 0.490 118.619 118.700 -0.952 0.000 3.178 44 N HA 0.218 4.958 4.740 -0.000 0.000 0.300 44 N C -0.958 174.558 175.510 0.010 0.000 1.242 44 N CA 0.063 52.911 53.050 -0.336 0.000 1.192 44 N CB -0.452 37.897 38.487 -0.229 0.000 1.463 44 N HN 0.434 nan 8.380 nan 0.000 0.539 45 W N -0.769 120.661 121.300 0.216 0.000 3.372 45 W HA 0.554 5.214 4.660 -0.000 0.000 0.315 45 W C -1.608 174.954 176.519 0.073 0.000 1.223 45 W CA -1.130 56.251 57.345 0.059 0.000 1.202 45 W CB 0.358 29.798 29.460 -0.033 0.000 1.367 45 W HN 0.207 nan 8.180 nan 0.000 0.531 46 H N 1.574 120.669 119.070 0.042 0.000 3.083 46 H HA 0.541 5.097 4.556 -0.000 0.000 0.339 46 H C -1.946 173.287 175.328 -0.158 0.000 1.020 46 H CA -0.930 55.118 56.048 0.000 0.000 1.360 46 H CB 0.950 30.633 29.762 -0.133 0.000 1.811 46 H HN 0.369 nan 8.280 nan 0.000 0.493 47 F N 4.851 124.685 119.950 -0.193 0.000 2.391 47 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 47 F C -0.219 175.499 175.800 -0.137 0.000 1.122 47 F CA -0.735 57.189 58.000 -0.127 0.000 1.120 47 F CB 1.210 40.126 39.000 -0.140 0.000 1.142 47 F HN 0.237 nan 8.300 nan 0.000 0.483 48 V N 5.266 125.202 119.914 0.035 0.000 2.318 48 V HA 0.265 4.384 4.120 -0.000 0.000 0.271 48 V C -0.157 175.910 176.094 -0.046 0.000 1.030 48 V CA -0.782 61.472 62.300 -0.075 0.000 0.844 48 V CB 1.021 32.673 31.823 -0.285 0.000 1.015 48 V HN 0.448 nan 8.190 nan 0.000 0.460 49 V N 7.140 127.039 119.914 -0.025 0.000 2.406 49 V HA 0.445 4.565 4.120 -0.000 0.000 0.272 49 V C 0.032 176.099 176.094 -0.045 0.000 1.043 49 V CA -0.156 62.130 62.300 -0.024 0.000 0.915 49 V CB 1.141 32.960 31.823 -0.006 0.000 0.988 49 V HN 0.658 nan 8.190 nan 0.000 0.466 50 I N 5.126 125.662 120.570 -0.056 0.000 2.436 50 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 50 I C 0.628 176.716 176.117 -0.048 0.000 1.010 50 I CA -0.396 60.873 61.300 -0.053 0.000 1.098 50 I CB 1.992 39.955 38.000 -0.062 0.000 1.266 50 I HN 0.574 nan 8.210 nan 0.000 0.434 51 K N 3.833 124.210 120.400 -0.038 0.000 2.380 51 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 51 K C 0.798 177.383 176.600 -0.025 0.000 1.070 51 K CA -0.316 55.949 56.287 -0.036 0.000 1.040 51 K CB 0.707 33.185 32.500 -0.036 0.000 0.903 51 K HN 0.414 nan 8.250 nan 0.000 0.549 52 R N 2.258 122.746 120.500 -0.019 0.000 2.404 52 R HA 0.053 4.393 4.340 -0.000 0.000 0.315 52 R C 0.680 176.977 176.300 -0.006 0.000 1.032 52 R CA -0.118 55.976 56.100 -0.011 0.000 0.992 52 R CB 0.423 30.718 30.300 -0.009 0.000 0.959 52 R HN -0.019 nan 8.270 nan 0.000 0.428 53 R N 2.529 123.025 120.500 -0.007 0.000 2.096 53 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 53 R C 1.522 177.822 176.300 0.000 0.000 1.127 53 R CA 1.712 57.808 56.100 -0.006 0.000 0.968 53 R CB -0.506 29.786 30.300 -0.013 0.000 0.861 53 R HN 0.787 nan 8.270 nan 0.000 0.440 54 D N 0.619 121.019 120.400 0.000 0.000 2.178 54 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 54 D C 1.101 177.407 176.300 0.010 0.000 0.974 54 D CA 0.344 54.346 54.000 0.003 0.000 0.841 54 D CB -0.176 40.626 40.800 0.003 0.000 0.953 54 D HN 0.015 nan 8.370 nan 0.000 0.478 58 K N 1.206 121.625 120.400 0.032 0.000 2.148 58 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 58 K C 2.206 178.831 176.600 0.042 0.000 1.050 58 K CA 1.040 57.346 56.287 0.031 0.000 0.942 58 K CB 0.132 32.647 32.500 0.025 0.000 0.724 58 K HN 0.056 nan 8.250 nan 0.000 0.446 59 I N 1.164 121.768 120.570 0.055 0.000 2.226 59 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 59 I C 2.501 178.677 176.117 0.098 0.000 1.100 59 I CA 1.168 62.503 61.300 0.058 0.000 1.374 59 I CB -0.372 37.645 38.000 0.029 0.000 1.057 59 I HN 0.146 nan 8.210 nan 0.000 0.413 60 A N 0.427 123.336 122.820 0.147 0.000 1.908 60 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 60 A C 1.947 179.561 177.584 0.050 0.000 1.181 60 A CA 2.149 54.249 52.037 0.105 0.000 0.627 60 A CB -0.608 18.387 19.000 -0.007 0.000 0.818 60 A HN 0.354 nan 8.150 nan 0.000 0.445 61 D N -0.289 120.134 120.400 0.038 0.000 2.144 61 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 61 D C 2.223 178.548 176.300 0.042 0.000 0.984 61 D CA 1.893 55.911 54.000 0.031 0.000 0.834 61 D CB -0.491 40.324 40.800 0.025 0.000 0.955 61 D HN 0.473 nan 8.370 nan 0.000 0.465 62 V N -0.895 119.046 119.914 0.044 0.000 2.548 62 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 62 V C 2.305 178.434 176.094 0.060 0.000 1.055 62 V CA 0.845 63.174 62.300 0.047 0.000 1.065 62 V CB -0.724 31.122 31.823 0.037 0.000 0.681 62 V HN 0.061 nan 8.190 nan 0.000 0.462 63 I N 2.374 122.976 120.570 0.053 0.000 2.179 63 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 63 I C 2.943 179.141 176.117 0.135 0.000 1.088 63 I CA 2.224 63.562 61.300 0.064 0.000 1.357 63 I CB -0.655 37.370 38.000 0.041 0.000 1.051 63 I HN 0.558 nan 8.210 nan 0.000 0.409 64 T N -1.430 113.177 114.554 0.088 0.000 2.904 64 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 64 T C 1.864 176.613 174.700 0.082 0.000 1.059 64 T CA 1.005 63.148 62.100 0.072 0.000 1.137 64 T CB -0.236 68.650 68.868 0.029 0.000 0.879 64 T HN 0.260 nan 8.240 nan 0.000 0.467 65 K N 1.165 121.613 120.400 0.080 0.000 2.026 65 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 65 K C 2.461 179.126 176.600 0.108 0.000 1.048 65 K CA 1.470 57.804 56.287 0.077 0.000 0.929 65 K CB -0.151 32.388 32.500 0.063 0.000 0.713 65 K HN 0.218 nan 8.250 nan 0.000 0.439 66 K N 1.277 121.768 120.400 0.152 0.000 2.026 66 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 66 K C 2.145 178.892 176.600 0.245 0.000 1.048 66 K CA 1.755 58.168 56.287 0.210 0.000 0.929 66 K CB -0.279 32.391 32.500 0.284 0.000 0.713 66 K HN 0.285 nan 8.250 nan 0.000 0.439 67 Q N -0.082 119.892 119.800 0.290 0.000 2.112 67 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 67 Q C 2.077 178.154 176.000 0.128 0.000 0.987 67 Q CA 2.107 58.020 55.803 0.184 0.000 0.858 67 Q CB -0.156 28.616 28.738 0.056 0.000 0.905 67 Q HN 0.371 nan 8.270 nan 0.000 0.420 68 Q N 0.528 120.385 119.800 0.096 0.000 2.167 68 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 68 Q C 1.430 177.475 176.000 0.074 0.000 0.970 68 Q CA 1.871 57.718 55.803 0.072 0.000 0.855 68 Q CB 0.095 28.864 28.738 0.053 0.000 0.911 68 Q HN 0.476 nan 8.270 nan 0.000 0.438 69 E N -0.337 119.911 120.200 0.080 0.000 2.110 69 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 69 E C 1.876 178.511 176.600 0.059 0.000 0.988 69 E CA 1.339 57.778 56.400 0.065 0.000 0.804 69 E CB -0.115 29.627 29.700 0.070 0.000 0.745 69 E HN 0.427 nan 8.360 nan 0.000 0.458 70 I N 0.738 121.353 120.570 0.075 0.000 2.252 70 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 70 I C 2.223 178.373 176.117 0.055 0.000 1.102 70 I CA 0.903 62.229 61.300 0.043 0.000 1.385 70 I CB -0.162 37.852 38.000 0.024 0.000 1.064 70 I HN 0.113 nan 8.210 nan 0.000 0.414 71 L N -0.079 121.212 121.223 0.115 0.000 2.079 71 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 71 L C 2.560 179.466 176.870 0.060 0.000 1.081 71 L CA 1.011 55.918 54.840 0.112 0.000 0.752 71 L CB -0.585 41.545 42.059 0.117 0.000 0.896 71 L HN 0.098 nan 8.230 nan 0.000 0.433 72 V N -1.111 118.832 119.914 0.047 0.000 2.407 72 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 72 V C 1.500 177.606 176.094 0.020 0.000 1.055 72 V CA 1.202 63.521 62.300 0.031 0.000 1.049 72 V CB -0.420 31.421 31.823 0.029 0.000 0.662 72 V HN 0.342 nan 8.190 nan 0.000 0.455 76 K N 0.721 121.122 120.400 0.002 0.000 2.365 76 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 76 K C 1.562 178.158 176.600 -0.006 0.000 1.045 76 K CA 0.854 57.140 56.287 -0.002 0.000 0.962 76 K CB 0.946 33.444 32.500 -0.003 0.000 0.759 76 K HN 0.013 nan 8.250 nan 0.000 0.469 77 V N -1.131 118.777 119.914 -0.010 0.000 2.911 77 V HA 0.056 4.176 4.120 -0.000 0.000 0.237 77 V C 0.351 176.438 176.094 -0.012 0.000 1.156 77 V CA 0.273 62.564 62.300 -0.015 0.000 1.180 77 V CB 1.312 33.120 31.823 -0.025 0.000 0.932 77 V HN 0.062 nan 8.190 nan 0.000 0.483 78 S N -0.738 114.956 115.700 -0.010 0.000 2.609 78 S HA 0.311 4.780 4.470 -0.000 0.000 0.250 78 S C 0.333 174.937 174.600 0.005 0.000 1.112 78 S CA -0.317 57.880 58.200 -0.005 0.000 1.102 78 S CB 1.479 64.672 63.200 -0.012 0.000 1.124 78 S HN -0.022 nan 8.310 nan 0.000 0.460 79 V N 3.833 123.753 119.914 0.011 0.000 2.392 79 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 79 V C 2.102 178.213 176.094 0.028 0.000 1.059 79 V CA 2.206 64.518 62.300 0.021 0.000 1.051 79 V CB -0.389 31.445 31.823 0.019 0.000 0.658 79 V HN 0.777 nan 8.190 nan 0.000 0.455 80 D N 0.006 120.420 120.400 0.022 0.000 2.097 80 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 80 D C 2.232 178.553 176.300 0.035 0.000 0.989 80 D CA 1.268 55.285 54.000 0.027 0.000 0.827 80 D CB -0.138 40.673 40.800 0.019 0.000 0.966 80 D HN 0.435 nan 8.370 nan 0.000 0.456 81 K N 0.892 121.305 120.400 0.021 0.000 2.057 81 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 81 K C 2.216 178.851 176.600 0.057 0.000 1.049 81 K CA 1.058 57.356 56.287 0.018 0.000 0.931 81 K CB -0.094 32.393 32.500 -0.021 0.000 0.714 81 K HN 0.005 nan 8.250 nan 0.000 0.440 82 A N 2.159 125.015 122.820 0.060 0.000 1.892 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 82 A C 1.810 179.480 177.584 0.143 0.000 1.188 82 A CA 1.972 54.076 52.037 0.112 0.000 0.631 82 A CB -0.637 18.409 19.000 0.076 0.000 0.822 82 A HN 0.260 nan 8.150 nan 0.000 0.447 83 N N -0.758 118.000 118.700 0.097 0.000 2.166 83 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 83 N C 1.938 177.519 175.510 0.119 0.000 1.019 83 N CA 1.419 54.524 53.050 0.091 0.000 0.856 83 N CB -0.517 38.008 38.487 0.064 0.000 0.993 83 N HN 0.472 nan 8.380 nan 0.000 0.426 84 R N 0.033 120.614 120.500 0.134 0.000 2.092 84 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 84 R C 1.997 178.459 176.300 0.270 0.000 1.119 84 R CA 0.614 56.813 56.100 0.165 0.000 0.970 84 R CB -1.260 29.112 30.300 0.120 0.000 0.864 84 R HN 0.332 nan 8.270 nan 0.000 0.440 85 F N 1.568 121.570 119.950 0.087 0.000 2.186 85 F HA 0.169 4.696 4.527 0.000 0.000 0.299 85 F C 2.461 178.371 175.800 0.184 0.000 1.090 85 F CA 1.673 59.751 58.000 0.129 0.000 1.307 85 F CB -0.614 38.402 39.000 0.027 0.000 1.019 85 F HN 0.110 nan 8.300 nan 0.000 0.489 86 R N 0.204 120.754 120.500 0.083 0.000 2.091 86 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 86 R C 2.507 178.809 176.300 0.004 0.000 1.136 86 R CA 1.788 57.870 56.100 -0.030 0.000 0.959 86 R CB -0.276 30.038 30.300 0.023 0.000 0.856 86 R HN 0.112 nan 8.270 nan 0.000 0.437 87 K N -0.245 120.210 120.400 0.092 0.000 2.062 87 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 87 K C 1.730 178.418 176.600 0.147 0.000 1.051 87 K CA 1.299 57.646 56.287 0.100 0.000 0.941 87 K CB -0.671 31.904 32.500 0.126 0.000 0.719 87 K HN 0.404 nan 8.250 nan 0.000 0.440 88 F N 0.838 120.864 119.950 0.128 0.000 2.095 88 F HA -0.183 4.344 4.527 0.000 0.000 0.298 88 F C 1.958 177.893 175.800 0.225 0.000 1.104 88 F CA 1.802 59.958 58.000 0.260 0.000 1.232 88 F CB -0.531 38.638 39.000 0.282 0.000 0.987 88 F HN -0.074 nan 8.300 nan 0.000 0.475 89 V N 0.938 120.800 119.914 -0.086 0.000 2.427 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 89 V C 2.549 178.562 176.094 -0.134 0.000 1.051 89 V CA 2.167 64.365 62.300 -0.170 0.000 1.048 89 V CB -0.774 30.947 31.823 -0.170 0.000 0.666 89 V HN 0.347 nan 8.190 nan 0.000 0.456 90 K N 0.241 120.580 120.400 -0.102 0.000 2.026 90 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 90 K C 1.946 178.479 176.600 -0.111 0.000 1.048 90 K CA 1.822 58.057 56.287 -0.086 0.000 0.929 90 K CB -0.132 32.328 32.500 -0.066 0.000 0.713 90 K HN 0.436 nan 8.250 nan 0.000 0.439 91 N N -0.471 118.106 118.700 -0.205 0.000 2.333 91 N HA -0.052 4.688 4.740 -0.000 0.000 0.178 91 N C 0.905 176.025 175.510 -0.650 0.000 1.018 91 N CA 0.939 53.718 53.050 -0.453 0.000 0.882 91 N CB 0.115 38.232 38.487 -0.618 0.000 0.984 91 N HN 0.142 nan 8.380 nan 0.000 0.434 92 F N -0.438 119.432 119.950 -0.134 0.000 2.661 92 F HA 0.304 4.831 4.527 0.000 0.000 0.306 92 F C 1.386 177.251 175.800 0.108 0.000 1.094 92 F CA 0.048 58.010 58.000 -0.063 0.000 1.254 92 F CB 0.652 39.381 39.000 -0.451 0.000 1.040 92 F HN -0.122 nan 8.300 nan 0.000 0.562 93 T N -1.563 113.074 114.554 0.138 0.000 3.358 93 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 93 T C 1.621 176.272 174.700 -0.081 0.000 0.998 93 T CA 0.050 62.178 62.100 0.047 0.000 1.130 93 T CB -0.064 68.831 68.868 0.045 0.000 1.165 93 T HN -0.024 nan 8.240 nan 0.000 0.426 94 L N 2.506 123.682 121.223 -0.079 0.000 2.551 94 L HA 0.146 4.486 4.340 -0.000 0.000 0.228 94 L C 2.132 178.798 176.870 -0.340 0.000 1.153 94 L CA 0.763 55.456 54.840 -0.244 0.000 0.851 94 L CB -0.707 41.249 42.059 -0.172 0.000 0.959 94 L HN 0.355 nan 8.230 nan 0.000 0.451 95 F N -0.368 119.507 119.950 -0.125 0.000 2.408 95 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 95 F C 2.387 178.185 175.800 -0.005 0.000 1.090 95 F CA 0.568 58.525 58.000 -0.073 0.000 1.427 95 F CB -1.427 37.552 39.000 -0.035 0.000 1.070 95 F HN 0.160 nan 8.300 nan 0.000 0.549 96 Y N 0.861 120.689 120.300 -0.787 0.000 2.241 96 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 96 Y C 1.729 177.493 175.900 -0.227 0.000 1.166 96 Y CA 1.172 58.974 58.100 -0.497 0.000 1.203 96 Y CB -1.483 36.680 38.460 -0.495 0.000 0.977 96 Y HN 0.221 nan 8.280 nan 0.000 0.529 97 L N 0.574 121.398 121.223 -0.665 0.000 2.353 97 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 97 L C 2.101 178.874 176.870 -0.162 0.000 1.133 97 L CA 1.420 56.011 54.840 -0.415 0.000 0.798 97 L CB -0.495 41.281 42.059 -0.472 0.000 0.922 97 L HN 0.281 nan 8.230 nan 0.000 0.445 98 K N 0.067 120.433 120.400 -0.056 0.000 2.432 98 K HA 0.115 4.435 4.320 -0.000 0.000 0.196 98 K C 0.849 177.430 176.600 -0.032 0.000 1.038 98 K CA 0.213 56.539 56.287 0.065 0.000 0.986 98 K CB 0.068 32.725 32.500 0.262 0.000 0.782 98 K HN 0.224 nan 8.250 nan 0.000 0.485 99 A N 2.031 124.658 122.820 -0.322 0.000 2.293 99 A HA 0.269 4.589 4.320 -0.000 0.000 0.302 99 A C -1.727 175.665 177.584 -0.319 0.000 1.119 99 A CA -1.428 50.163 52.037 -0.744 0.000 0.823 99 A CB 0.345 18.650 19.000 -1.158 0.000 1.097 99 A HN -0.066 nan 8.150 nan 0.000 0.491 100 P HA 0.058 nan 4.420 nan 0.000 0.231 100 P C -0.145 177.081 177.300 -0.122 0.000 1.168 100 P CA 0.787 63.808 63.100 -0.131 0.000 0.779 100 P CB 0.142 31.794 31.700 -0.081 0.000 0.844 101 V N 1.023 120.839 119.914 -0.163 0.000 2.686 101 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 101 V C -0.584 175.439 176.094 -0.119 0.000 1.065 101 V CA -0.915 61.314 62.300 -0.120 0.000 0.894 101 V CB 2.480 34.233 31.823 -0.118 0.000 1.004 101 V HN -0.145 nan 8.190 nan 0.000 0.424 102 L N 5.900 127.065 121.223 -0.096 0.000 2.313 102 L HA 0.764 5.104 4.340 -0.000 0.000 0.283 102 L C -0.653 176.138 176.870 -0.132 0.000 1.013 102 L CA -0.075 54.682 54.840 -0.138 0.000 0.816 102 L CB 1.828 43.786 42.059 -0.168 0.000 1.236 102 L HN 0.460 nan 8.230 nan 0.000 0.419 103 V N 6.503 126.327 119.914 -0.151 0.000 2.357 103 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 103 V C 0.046 176.035 176.094 -0.174 0.000 1.018 103 V CA -0.618 61.605 62.300 -0.129 0.000 0.841 103 V CB 1.334 33.070 31.823 -0.145 0.000 0.991 103 V HN 0.586 nan 8.190 nan 0.000 0.437 104 L N 5.472 126.617 121.223 -0.130 0.000 2.281 104 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 104 L C -0.328 176.476 176.870 -0.111 0.000 1.074 104 L CA -0.496 54.263 54.840 -0.135 0.000 0.817 104 L CB 1.383 43.424 42.059 -0.031 0.000 1.168 104 L HN 0.386 nan 8.230 nan 0.000 0.434 105 V N 4.144 123.909 119.914 -0.249 0.000 2.318 105 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 105 V C 0.059 175.998 176.094 -0.259 0.000 1.030 105 V CA -0.402 61.678 62.300 -0.368 0.000 0.844 105 V CB 0.492 31.995 31.823 -0.533 0.000 1.015 105 V HN 0.355 nan 8.190 nan 0.000 0.460 106 F N 2.953 122.774 119.950 -0.215 0.000 2.382 106 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 106 F C 0.829 176.608 175.800 -0.034 0.000 1.121 106 F CA 0.357 58.317 58.000 -0.066 0.000 1.183 106 F CB 1.756 40.803 39.000 0.078 0.000 1.207 106 F HN 0.494 nan 8.300 nan 0.000 0.555 107 T N 1.140 115.674 114.554 -0.033 0.000 2.681 107 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 107 T C -1.508 172.700 174.700 -0.819 0.000 1.157 107 T CA -0.829 61.139 62.100 -0.219 0.000 1.025 107 T CB 1.450 70.172 68.868 -0.244 0.000 1.441 107 T HN 0.697 nan 8.240 nan 0.000 0.504 108 K N 0.098 120.023 120.400 -0.792 0.000 2.495 108 K HA 0.780 5.100 4.320 -0.000 0.000 0.268 108 K C -1.355 175.132 176.600 -0.189 0.000 1.008 108 K CA -1.012 54.824 56.287 -0.752 0.000 0.882 108 K CB 1.307 33.227 32.500 -0.967 0.000 1.443 108 K HN 0.318 nan 8.250 nan 0.000 0.447 109 V N 1.705 121.678 119.914 0.098 0.000 2.637 109 V HA 0.067 4.187 4.120 -0.000 0.000 0.296 109 V C -0.926 175.251 176.094 0.139 0.000 1.046 109 V CA -0.041 62.365 62.300 0.177 0.000 1.066 109 V CB 0.067 31.969 31.823 0.132 0.000 0.968 109 V HN 0.672 nan 8.190 nan 0.000 0.483 110 Y N 5.132 125.456 120.300 0.040 0.000 2.328 110 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 110 Y C 0.089 175.988 175.900 -0.002 0.000 0.960 110 Y CA -1.425 56.676 58.100 0.002 0.000 1.134 110 Y CB 1.031 39.485 38.460 -0.010 0.000 1.166 110 Y HN 0.629 nan 8.280 nan 0.000 0.464 111 N N 9.306 127.678 118.700 -0.546 0.000 2.406 111 N HA 0.250 4.990 4.740 -0.000 0.000 0.251 111 N C -2.700 172.196 175.510 -1.023 0.000 1.069 111 N CA -1.391 51.209 53.050 -0.750 0.000 0.947 111 N CB 1.108 39.083 38.487 -0.853 0.000 1.111 111 N HN 0.476 nan 8.380 nan 0.000 0.497 112 P HA 0.073 nan 4.420 nan 0.000 0.279 112 P C -0.028 177.095 177.300 -0.295 0.000 1.276 112 P CA -0.478 62.190 63.100 -0.720 0.000 0.801 112 P CB 0.646 32.056 31.700 -0.483 0.000 1.127 113 S N -0.605 115.031 115.700 -0.107 0.000 2.593 113 S HA 0.243 4.713 4.470 -0.000 0.000 0.300 113 S C 1.365 175.942 174.600 -0.038 0.000 1.267 113 S CA 1.249 59.441 58.200 -0.013 0.000 1.065 113 S CB -1.585 61.629 63.200 0.024 0.000 0.807 113 S HN 0.923 nan 8.310 nan 0.000 0.499 114 G N 4.149 112.949 108.800 -0.000 0.000 2.284 114 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 114 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 114 G C 0.628 175.510 174.900 -0.030 0.000 1.009 114 G CA 0.513 45.601 45.100 -0.019 0.000 0.625 114 G HN 0.903 nan 8.290 nan 0.000 0.501 115 Y N 0.892 121.076 120.300 -0.192 0.000 2.133 115 Y HA 0.056 4.606 4.550 -0.000 0.000 0.287 115 Y C 2.700 178.449 175.900 -0.250 0.000 1.134 115 Y CA 2.616 60.550 58.100 -0.277 0.000 1.133 115 Y CB -0.223 37.955 38.460 -0.470 0.000 0.987 115 Y HN 0.289 nan 8.280 nan 0.000 0.502 116 Y N 0.573 120.911 120.300 0.064 0.000 2.314 116 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 116 Y C 2.195 178.053 175.900 -0.071 0.000 1.129 116 Y CA 1.454 59.543 58.100 -0.019 0.000 1.201 116 Y CB -0.472 38.038 38.460 0.082 0.000 0.999 116 Y HN 0.212 nan 8.280 nan 0.000 0.541 117 E N 0.137 120.386 120.200 0.081 0.000 2.047 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 117 E C 2.105 178.686 176.600 -0.032 0.000 0.987 117 E CA 1.192 57.609 56.400 0.028 0.000 0.799 117 E CB -0.501 29.215 29.700 0.026 0.000 0.752 117 E HN 0.376 nan 8.360 nan 0.000 0.449 118 L N 0.863 122.035 121.223 -0.084 0.000 2.156 118 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 118 L C 2.222 179.005 176.870 -0.145 0.000 1.095 118 L CA 0.800 55.575 54.840 -0.107 0.000 0.770 118 L CB -0.300 41.690 42.059 -0.115 0.000 0.914 118 L HN 0.098 nan 8.230 nan 0.000 0.439 119 E N 0.191 120.249 120.200 -0.236 0.000 2.110 119 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 119 E C 2.165 178.711 176.600 -0.090 0.000 0.988 119 E CA 1.088 57.359 56.400 -0.215 0.000 0.804 119 E CB -0.301 29.207 29.700 -0.318 0.000 0.745 119 E HN 0.303 nan 8.360 nan 0.000 0.458 120 L N 1.416 122.612 121.223 -0.046 0.000 2.079 120 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 120 L C 2.148 179.006 176.870 -0.020 0.000 1.081 120 L CA 1.412 56.245 54.840 -0.012 0.000 0.752 120 L CB -0.276 41.789 42.059 0.009 0.000 0.896 120 L HN 0.166 nan 8.230 nan 0.000 0.433 121 I N -4.982 115.569 120.570 -0.030 0.000 3.891 121 I HA 0.195 4.365 4.170 -0.000 0.000 0.331 121 I C -0.244 175.854 176.117 -0.032 0.000 1.406 121 I CA -0.105 61.179 61.300 -0.026 0.000 1.139 121 I CB -0.503 37.483 38.000 -0.022 0.000 1.056 121 I HN 0.062 nan 8.210 nan 0.000 0.399 122 D N 2.411 122.785 120.400 -0.042 0.000 2.708 122 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 122 D C 0.711 176.986 176.300 -0.043 0.000 1.146 122 D CA 0.925 54.899 54.000 -0.043 0.000 0.662 122 D CB -0.493 40.289 40.800 -0.029 0.000 1.059 122 D HN 0.696 nan 8.370 nan 0.000 0.428 123 A N 0.532 123.320 122.820 -0.053 0.000 2.466 123 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 123 A C -1.798 175.760 177.584 -0.042 0.000 1.074 123 A CA -0.641 51.369 52.037 -0.045 0.000 0.774 123 A CB 0.208 19.177 19.000 -0.052 0.000 1.015 123 A HN -0.021 nan 8.150 nan 0.000 0.498 124 P HA 0.279 nan 4.420 nan 0.000 0.266 124 P C 1.090 178.377 177.300 -0.021 0.000 1.195 124 P CA 0.585 63.671 63.100 -0.023 0.000 0.768 124 P CB 0.435 32.125 31.700 -0.016 0.000 0.838 125 K N 2.144 122.533 120.400 -0.019 0.000 2.074 125 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 125 K C 2.155 178.760 176.600 0.008 0.000 1.048 125 K CA 2.577 58.858 56.287 -0.010 0.000 0.926 125 K CB -1.993 30.500 32.500 -0.013 0.000 0.713 125 K HN 0.625 nan 8.250 nan 0.000 0.444 126 E N 0.640 120.842 120.200 0.003 0.000 2.118 126 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 126 E C 2.340 178.951 176.600 0.018 0.000 0.992 126 E CA 2.036 58.442 56.400 0.010 0.000 0.804 126 E CB -1.470 28.232 29.700 0.002 0.000 0.741 126 E HN 0.710 nan 8.360 nan 0.000 0.458 127 T N 0.189 114.748 114.554 0.009 0.000 2.812 127 T HA 0.038 4.388 4.350 -0.000 0.000 0.264 127 T C 2.154 176.867 174.700 0.021 0.000 1.042 127 T CA 1.192 63.296 62.100 0.007 0.000 1.140 127 T CB -0.242 68.621 68.868 -0.009 0.000 0.870 127 T HN 0.462 nan 8.240 nan 0.000 0.445 128 I N 1.437 122.023 120.570 0.028 0.000 2.315 128 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 128 I C 2.193 178.430 176.117 0.200 0.000 1.117 128 I CA 0.971 62.315 61.300 0.074 0.000 1.404 128 I CB -0.415 37.604 38.000 0.032 0.000 1.071 128 I HN 0.079 nan 8.210 nan 0.000 0.419 129 D N 1.441 121.943 120.400 0.169 0.000 2.190 129 D HA -0.198 4.442 4.640 -0.000 0.000 0.200 129 D C 2.090 178.508 176.300 0.197 0.000 0.992 129 D CA 1.238 55.364 54.000 0.209 0.000 0.854 129 D CB -0.213 40.643 40.800 0.093 0.000 0.936 129 D HN 0.360 nan 8.370 nan 0.000 0.462 130 K N 0.109 120.571 120.400 0.103 0.000 2.209 130 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 130 K C 2.218 178.834 176.600 0.027 0.000 1.048 130 K CA 0.425 56.746 56.287 0.057 0.000 0.940 130 K CB -0.097 32.419 32.500 0.025 0.000 0.729 130 K HN 0.204 nan 8.250 nan 0.000 0.451 131 L N -0.367 120.849 121.223 -0.012 0.000 2.127 131 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 131 L C 1.737 178.443 176.870 -0.274 0.000 1.089 131 L CA 1.241 55.967 54.840 -0.190 0.000 0.757 131 L CB -0.349 41.503 42.059 -0.346 0.000 0.899 131 L HN 0.106 nan 8.230 nan 0.000 0.434 132 F N -0.364 119.589 119.950 0.005 0.000 2.754 132 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 132 F C 2.149 177.954 175.800 0.009 0.000 1.122 132 F CA 0.149 58.149 58.000 0.001 0.000 1.400 132 F CB -0.299 38.695 39.000 -0.010 0.000 1.117 132 F HN 0.014 nan 8.300 nan 0.000 0.587 133 I N -0.071 120.584 120.570 0.140 0.000 2.614 133 I HA -0.132 4.038 4.170 -0.000 0.000 0.258 133 I C 1.860 178.013 176.117 0.061 0.000 1.189 133 I CA 1.179 62.531 61.300 0.086 0.000 1.462 133 I CB -0.261 37.772 38.000 0.056 0.000 1.092 133 I HN 0.035 nan 8.210 nan 0.000 0.442 134 R N 1.273 121.798 120.500 0.042 0.000 2.586 134 R HA 0.157 4.497 4.340 -0.000 0.000 0.336 134 R C -0.082 176.244 176.300 0.044 0.000 1.060 134 R CA -0.462 55.658 56.100 0.033 0.000 1.079 134 R CB -1.452 28.856 30.300 0.013 0.000 1.317 134 R HN 0.255 nan 8.270 nan 0.000 0.568 135 N N 3.355 122.100 118.700 0.075 0.000 2.998 135 N HA -0.139 4.601 4.740 -0.000 0.000 0.310 135 N C -1.561 174.020 175.510 0.119 0.000 1.111 135 N CA 0.120 53.242 53.050 0.120 0.000 0.815 135 N CB 0.365 38.962 38.487 0.183 0.000 0.986 135 N HN 0.206 nan 8.380 nan 0.000 0.616 136 P HA -0.063 nan 4.420 nan 0.000 0.218 136 P C 0.913 178.339 177.300 0.210 0.000 1.148 136 P CA 0.994 64.193 63.100 0.165 0.000 0.822 136 P CB -0.025 31.810 31.700 0.225 0.000 0.784 140 S N 1.855 117.654 115.700 0.165 0.000 2.359 140 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 140 S C 1.773 176.581 174.600 0.346 0.000 1.035 140 S CA 1.652 59.990 58.200 0.229 0.000 1.018 140 S CB -0.229 63.059 63.200 0.147 0.000 0.876 140 S HN 0.248 nan 8.310 nan 0.000 0.448 141 L N 2.202 123.610 121.223 0.309 0.000 2.042 141 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 141 L C 2.282 179.296 176.870 0.240 0.000 1.076 141 L CA 2.062 57.085 54.840 0.305 0.000 0.749 141 L CB -1.360 40.836 42.059 0.228 0.000 0.893 141 L HN 0.312 nan 8.230 nan 0.000 0.432 142 G N -1.183 107.798 108.800 0.302 0.000 2.440 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 142 G C 1.610 176.693 174.900 0.304 0.000 1.154 142 G CA 0.861 46.221 45.100 0.434 0.000 0.767 142 G HN 0.651 nan 8.290 nan 0.000 0.552 143 A N 1.151 124.081 122.820 0.184 0.000 1.902 143 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 143 A C 2.823 180.396 177.584 -0.019 0.000 1.181 143 A CA 2.324 54.420 52.037 0.098 0.000 0.623 143 A CB -0.794 18.266 19.000 0.099 0.000 0.818 143 A HN 0.779 nan 8.150 nan 0.000 0.443 144 A N -0.023 122.713 122.820 -0.140 0.000 1.877 144 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 144 A C 2.111 179.585 177.584 -0.183 0.000 1.186 144 A CA 1.528 53.328 52.037 -0.396 0.000 0.620 144 A CB -0.622 17.840 19.000 -0.897 0.000 0.822 144 A HN 0.491 nan 8.150 nan 0.000 0.443 145 I N -0.658 119.812 120.570 -0.165 0.000 2.361 145 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 145 I C 2.498 178.446 176.117 -0.282 0.000 1.133 145 I CA 1.661 62.727 61.300 -0.391 0.000 1.413 145 I CB -0.253 37.126 38.000 -1.035 0.000 1.073 145 I HN 0.390 nan 8.210 nan 0.000 0.424 146 E N 1.540 121.713 120.200 -0.046 0.000 2.072 146 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 146 E C 1.846 178.469 176.600 0.038 0.000 0.985 146 E CA 1.454 57.920 56.400 0.109 0.000 0.801 146 E CB -0.097 29.726 29.700 0.205 0.000 0.750 146 E HN 0.306 nan 8.360 nan 0.000 0.452 147 N N -0.302 118.388 118.700 -0.017 0.000 2.104 147 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 147 N C 1.463 176.940 175.510 -0.054 0.000 1.024 147 N CA 1.134 54.152 53.050 -0.052 0.000 0.853 147 N CB -0.548 37.874 38.487 -0.109 0.000 1.008 147 N HN 0.219 nan 8.380 nan 0.000 0.424 148 F N 1.643 121.453 119.950 -0.234 0.000 2.102 148 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 148 F C 2.242 177.943 175.800 -0.164 0.000 1.105 148 F CA 1.355 59.193 58.000 -0.269 0.000 1.239 148 F CB -0.786 37.993 39.000 -0.369 0.000 0.991 148 F HN -0.039 nan 8.300 nan 0.000 0.474 149 T N 1.585 116.271 114.554 0.221 0.000 2.652 149 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 149 T C 2.152 176.902 174.700 0.083 0.000 1.039 149 T CA 2.006 64.213 62.100 0.178 0.000 1.153 149 T CB -0.608 68.357 68.868 0.162 0.000 0.863 149 T HN 0.236 nan 8.240 nan 0.000 0.428 150 L N 0.757 122.002 121.223 0.037 0.000 2.056 150 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 150 L C 2.883 179.734 176.870 -0.032 0.000 1.078 150 L CA 0.956 55.798 54.840 0.004 0.000 0.749 150 L CB -0.649 41.403 42.059 -0.012 0.000 0.901 150 L HN 0.222 nan 8.230 nan 0.000 0.433 151 S N 0.213 115.860 115.700 -0.087 0.000 2.368 151 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 151 S C 2.271 176.803 174.600 -0.114 0.000 1.030 151 S CA 1.185 59.303 58.200 -0.136 0.000 0.999 151 S CB -0.382 62.674 63.200 -0.241 0.000 0.844 151 S HN 0.497 nan 8.310 nan 0.000 0.459 152 A N 1.565 124.310 122.820 -0.124 0.000 1.892 152 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 152 A C 2.088 179.739 177.584 0.111 0.000 1.188 152 A CA 1.609 53.652 52.037 0.011 0.000 0.631 152 A CB -0.804 18.235 19.000 0.064 0.000 0.822 152 A HN 0.501 nan 8.150 nan 0.000 0.447 153 I N -0.930 119.676 120.570 0.061 0.000 2.252 153 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 153 I C 2.534 178.654 176.117 0.006 0.000 1.102 153 I CA 1.673 63.001 61.300 0.047 0.000 1.385 153 I CB -0.337 37.687 38.000 0.040 0.000 1.064 153 I HN 0.534 nan 8.210 nan 0.000 0.414 154 E N 1.345 121.540 120.200 -0.009 0.000 2.118 154 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 154 E C 2.028 178.602 176.600 -0.043 0.000 0.992 154 E CA 1.212 57.596 56.400 -0.027 0.000 0.804 154 E CB -0.040 29.639 29.700 -0.034 0.000 0.741 154 E HN 0.477 nan 8.360 nan 0.000 0.458 155 L N -0.677 120.530 121.223 -0.026 0.000 2.599 155 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 155 L C 1.297 178.000 176.870 -0.279 0.000 1.141 155 L CA 0.429 55.238 54.840 -0.051 0.000 0.877 155 L CB 0.318 42.442 42.059 0.109 0.000 1.009 155 L HN 0.438 nan 8.230 nan 0.000 0.447 156 G N -1.631 107.021 108.800 -0.247 0.000 2.144 156 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 156 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 156 G C -0.126 174.517 174.900 -0.429 0.000 0.988 156 G CA -0.354 44.524 45.100 -0.369 0.000 0.659 156 G HN 0.247 nan 8.290 nan 0.000 0.522 157 Y N -0.382 119.929 120.300 0.019 0.000 2.772 157 Y HA 0.798 5.348 4.550 -0.000 0.000 0.324 157 Y C 1.019 176.965 175.900 0.076 0.000 1.169 157 Y CA -0.256 57.880 58.100 0.059 0.000 1.198 157 Y CB 1.194 39.686 38.460 0.053 0.000 1.402 157 Y HN 0.505 nan 8.280 nan 0.000 0.577 158 G N -0.671 108.330 108.800 0.335 0.000 2.645 158 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 158 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 158 G C -1.587 173.516 174.900 0.339 0.000 1.415 158 G CA -0.549 44.700 45.100 0.249 0.000 0.785 158 G HN 0.908 nan 8.290 nan 0.000 0.483 159 S N -2.487 113.393 115.700 0.300 0.000 2.588 159 S HA 0.664 5.134 4.470 -0.000 0.000 0.269 159 S C -1.461 173.343 174.600 0.342 0.000 1.157 159 S CA -0.762 57.660 58.200 0.369 0.000 0.824 159 S CB 1.487 64.866 63.200 0.298 0.000 1.126 159 S HN 1.520 nan 8.310 nan 0.000 0.464 160 C N 2.455 122.009 119.300 0.423 0.000 2.417 160 C HA 0.768 5.228 4.460 -0.000 0.000 0.324 160 C C -0.819 174.419 174.990 0.414 0.000 1.240 160 C CA -0.355 58.923 59.018 0.433 0.000 1.632 160 C CB 0.487 28.587 27.740 0.599 0.000 2.241 160 C HN 0.854 nan 8.230 nan 0.000 0.499 161 W N 6.582 127.990 121.300 0.181 0.000 2.316 161 W HA 0.649 5.309 4.660 -0.000 0.000 0.311 161 W C -1.579 175.021 176.519 0.134 0.000 1.217 161 W CA -0.718 56.694 57.345 0.112 0.000 1.199 161 W CB 0.843 30.356 29.460 0.088 0.000 1.202 161 W HN 0.533 nan 8.180 nan 0.000 0.528 162 L N 5.150 126.661 121.223 0.480 0.000 2.385 162 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 162 L C 0.993 178.020 176.870 0.261 0.000 0.990 162 L CA -0.276 54.746 54.840 0.303 0.000 0.821 162 L CB 2.476 44.622 42.059 0.145 0.000 1.279 162 L HN 0.470 nan 8.230 nan 0.000 0.412 163 T N -4.704 109.973 114.554 0.205 0.000 3.058 163 T HA 0.007 4.357 4.350 -0.000 0.000 0.278 163 T C 1.351 176.138 174.700 0.145 0.000 0.974 163 T CA 0.378 62.566 62.100 0.146 0.000 0.893 163 T CB 0.208 69.155 68.868 0.132 0.000 1.138 163 T HN 0.474 nan 8.240 nan 0.000 0.529 164 S N 2.527 118.352 115.700 0.209 0.000 2.442 164 S HA -0.198 4.272 4.470 -0.000 0.000 0.236 164 S C 2.024 176.748 174.600 0.206 0.000 1.007 164 S CA 0.827 59.221 58.200 0.324 0.000 0.965 164 S CB -0.540 62.925 63.200 0.443 0.000 0.773 164 S HN 0.642 nan 8.310 nan 0.000 0.504 165 Q N 1.500 121.303 119.800 0.004 0.000 2.488 165 Q HA 0.056 4.396 4.340 -0.000 0.000 0.211 165 Q C 0.649 176.395 176.000 -0.423 0.000 0.967 165 Q CA 0.761 56.413 55.803 -0.251 0.000 0.926 165 Q CB -0.873 27.755 28.738 -0.183 0.000 0.992 165 Q HN 0.453 nan 8.270 nan 0.000 0.506 166 N N 1.195 119.785 118.700 -0.183 0.000 2.512 166 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 166 N C 1.194 176.647 175.510 -0.095 0.000 1.073 166 N CA 0.896 53.877 53.050 -0.115 0.000 0.911 166 N CB -0.412 38.074 38.487 -0.001 0.000 0.964 166 N HN 0.601 nan 8.380 nan 0.000 0.447 167 Y N -1.231 119.127 120.300 0.098 0.000 2.574 167 Y HA 0.275 4.825 4.550 -0.000 0.000 0.294 167 Y C 1.425 177.370 175.900 0.076 0.000 1.142 167 Y CA 0.289 58.441 58.100 0.085 0.000 1.314 167 Y CB -0.425 38.111 38.460 0.127 0.000 0.991 167 Y HN -0.026 nan 8.280 nan 0.000 0.555 168 A N 0.057 122.703 122.820 -0.291 0.000 2.564 168 A HA 0.715 5.035 4.320 -0.000 0.000 0.279 168 A C 1.988 179.517 177.584 -0.093 0.000 1.232 168 A CA 0.245 52.212 52.037 -0.116 0.000 0.950 168 A CB -0.704 18.197 19.000 -0.164 0.000 1.138 168 A HN 0.465 nan 8.150 nan 0.000 0.526 169 A N 0.639 123.403 122.820 -0.092 0.000 1.892 169 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 169 A C 1.742 179.312 177.584 -0.025 0.000 1.188 169 A CA 1.970 53.962 52.037 -0.074 0.000 0.631 169 A CB -0.429 18.538 19.000 -0.055 0.000 0.822 169 A HN 0.480 nan 8.150 nan 0.000 0.447 170 D N -0.697 119.704 120.400 0.001 0.000 2.144 170 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 170 D C 1.864 178.190 176.300 0.043 0.000 0.984 170 D CA 1.622 55.641 54.000 0.031 0.000 0.834 170 D CB -0.163 40.652 40.800 0.025 0.000 0.955 170 D HN 0.545 nan 8.370 nan 0.000 0.465 171 E N 0.363 120.582 120.200 0.031 0.000 2.152 171 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 171 E C 2.201 178.821 176.600 0.033 0.000 0.983 171 E CA 0.162 56.585 56.400 0.038 0.000 0.818 171 E CB -0.038 29.688 29.700 0.042 0.000 0.758 171 E HN 0.331 nan 8.360 nan 0.000 0.467 172 I N 0.857 121.432 120.570 0.008 0.000 2.252 172 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 172 I C 1.938 178.089 176.117 0.057 0.000 1.102 172 I CA 1.195 62.494 61.300 -0.001 0.000 1.385 172 I CB -0.183 37.776 38.000 -0.069 0.000 1.064 172 I HN 0.101 nan 8.210 nan 0.000 0.414 173 E N 1.039 121.295 120.200 0.092 0.000 2.085 173 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 173 E C 2.336 179.051 176.600 0.191 0.000 0.994 173 E CA 1.428 57.967 56.400 0.231 0.000 0.801 173 E CB -0.255 29.603 29.700 0.262 0.000 0.743 173 E HN 0.521 nan 8.360 nan 0.000 0.453 174 A N 0.886 123.780 122.820 0.123 0.000 1.902 174 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 174 A C 2.434 180.067 177.584 0.083 0.000 1.181 174 A CA 1.295 53.390 52.037 0.096 0.000 0.623 174 A CB -0.729 18.313 19.000 0.071 0.000 0.818 174 A HN 0.219 nan 8.150 nan 0.000 0.443 175 V N -0.448 119.508 119.914 0.071 0.000 2.453 175 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 175 V C 2.324 178.455 176.094 0.062 0.000 1.048 175 V CA 2.051 64.385 62.300 0.056 0.000 1.049 175 V CB -0.339 31.509 31.823 0.041 0.000 0.672 175 V HN 0.540 nan 8.190 nan 0.000 0.457 176 L N 0.599 121.871 121.223 0.081 0.000 2.012 176 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 176 L C 2.538 179.470 176.870 0.103 0.000 1.073 176 L CA 2.661 57.549 54.840 0.081 0.000 0.748 176 L CB -0.987 41.135 42.059 0.106 0.000 0.891 176 L HN 0.443 nan 8.230 nan 0.000 0.431 177 E N -0.123 120.157 120.200 0.133 0.000 2.077 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 177 E C 2.050 178.693 176.600 0.071 0.000 0.989 177 E CA 1.343 57.812 56.400 0.116 0.000 0.800 177 E CB -0.158 29.605 29.700 0.104 0.000 0.746 177 E HN 0.591 nan 8.360 nan 0.000 0.452 178 A N 1.349 124.206 122.820 0.061 0.000 1.908 178 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 178 A C 1.975 179.581 177.584 0.037 0.000 1.181 178 A CA 1.607 53.669 52.037 0.043 0.000 0.627 178 A CB -0.303 18.721 19.000 0.040 0.000 0.818 178 A HN 0.184 nan 8.150 nan 0.000 0.445 179 E N -1.204 119.020 120.200 0.040 0.000 2.385 179 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 179 E C 1.588 178.206 176.600 0.031 0.000 1.013 179 E CA 1.435 57.853 56.400 0.030 0.000 0.866 179 E CB 0.091 29.807 29.700 0.025 0.000 0.832 179 E HN 0.823 nan 8.360 nan 0.000 0.500 180 T N -4.996 109.585 114.554 0.045 0.000 3.046 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.270 180 T C 1.476 176.213 174.700 0.062 0.000 0.920 180 T CA 0.643 62.773 62.100 0.050 0.000 0.874 180 T CB 0.738 69.639 68.868 0.056 0.000 1.214 180 T HN 0.128 nan 8.240 nan 0.000 0.536 181 G N 1.596 110.432 108.800 0.060 0.000 2.189 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 181 G C -0.052 174.870 174.900 0.036 0.000 0.975 181 G CA 0.086 45.208 45.100 0.037 0.000 0.644 181 G HN 0.774 nan 8.290 nan 0.000 0.537 182 F N 2.286 122.189 119.950 -0.078 0.000 2.623 182 F HA 0.372 4.899 4.527 -0.000 0.000 0.383 182 F C 0.759 176.466 175.800 -0.155 0.000 1.077 182 F CA 0.336 58.250 58.000 -0.143 0.000 1.268 182 F CB 0.470 39.358 39.000 -0.187 0.000 1.053 182 F HN 0.300 nan 8.300 nan 0.000 0.571 183 E N 6.956 126.654 120.200 -0.837 0.000 2.073 183 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 183 E C 0.493 176.553 176.600 -0.899 0.000 0.917 183 E CA -0.516 55.519 56.400 -0.608 0.000 0.757 183 E CB 0.995 30.460 29.700 -0.391 0.000 1.111 183 E HN 0.686 nan 8.360 nan 0.000 0.410 184 K N 2.874 122.948 120.400 -0.543 0.000 2.217 184 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 184 K C 1.124 177.659 176.600 -0.109 0.000 1.051 184 K CA 0.871 56.957 56.287 -0.336 0.000 0.952 184 K CB -0.085 32.508 32.500 0.155 0.000 0.736 184 K HN 0.577 nan 8.250 nan 0.000 0.453 185 G N 1.289 110.041 108.800 -0.081 0.000 2.591 185 G HA2 -0.504 3.456 3.960 -0.000 0.000 0.298 185 G HA3 -0.504 3.456 3.960 -0.000 0.000 0.298 185 G C 0.946 175.923 174.900 0.127 0.000 1.195 185 G CA 1.118 46.227 45.100 0.015 0.000 0.989 185 G HN 0.510 nan 8.290 nan 0.000 0.551 186 E N -0.585 119.723 120.200 0.180 0.000 2.489 186 E HA 0.449 4.798 4.350 -0.000 0.000 0.193 186 E C 0.882 177.578 176.600 0.161 0.000 1.057 186 E CA 0.965 57.452 56.400 0.144 0.000 0.866 186 E CB -0.126 29.606 29.700 0.053 0.000 0.916 186 E HN 0.612 nan 8.360 nan 0.000 0.500 187 Y N -0.086 120.273 120.300 0.098 0.000 2.298 187 Y HA 0.517 5.067 4.550 -0.000 0.000 0.329 187 Y C 0.254 176.346 175.900 0.321 0.000 1.293 187 Y CA -1.019 57.127 58.100 0.077 0.000 1.388 187 Y CB 0.770 39.286 38.460 0.093 0.000 1.309 187 Y HN 0.309 nan 8.280 nan 0.000 0.544 188 F N -1.005 119.200 119.950 0.424 0.000 2.711 188 F HA 0.534 5.061 4.527 -0.000 0.000 0.313 188 F C -1.732 173.937 175.800 -0.218 0.000 1.141 188 F CA -1.771 56.342 58.000 0.188 0.000 0.941 188 F CB 0.385 39.419 39.000 0.056 0.000 1.349 188 F HN 0.211 nan 8.300 nan 0.000 0.464 189 L N 2.353 123.367 121.223 -0.349 0.000 2.462 189 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 189 L C 0.767 177.534 176.870 -0.171 0.000 1.166 189 L CA 0.882 55.330 54.840 -0.654 0.000 0.880 189 L CB 0.876 42.611 42.059 -0.540 0.000 1.142 189 L HN 0.948 nan 8.230 nan 0.000 0.473 190 G N 3.445 112.115 108.800 -0.217 0.000 2.641 190 G HA2 0.549 4.509 3.960 -0.000 0.000 0.207 190 G HA3 0.549 4.509 3.960 -0.000 0.000 0.207 190 G C 0.146 175.047 174.900 0.002 0.000 1.137 190 G CA 0.644 45.726 45.100 -0.031 0.000 0.824 190 G HN 0.979 nan 8.290 nan 0.000 0.547 194 A N 2.958 125.814 122.820 0.060 0.000 2.260 194 A HA 0.819 5.139 4.320 -0.000 0.000 0.308 194 A C -1.099 176.563 177.584 0.129 0.000 1.254 194 A CA -0.278 51.795 52.037 0.060 0.000 0.874 194 A CB 0.980 20.113 19.000 0.220 0.000 1.153 194 A HN 0.529 nan 8.150 nan 0.000 0.527 195 L N 2.954 124.134 121.223 -0.073 0.000 2.385 195 L HA 0.916 5.256 4.340 -0.000 0.000 0.273 195 L C 0.106 176.911 176.870 -0.108 0.000 0.990 195 L CA 0.637 55.495 54.840 0.031 0.000 0.821 195 L CB 1.883 43.960 42.059 0.030 0.000 1.279 195 L HN 1.080 nan 8.230 nan 0.000 0.412 196 G N 2.685 111.599 108.800 0.189 0.000 2.428 196 G HA2 0.425 4.385 3.960 -0.000 0.000 0.304 196 G HA3 0.425 4.385 3.960 -0.000 0.000 0.304 196 G C -1.869 173.354 174.900 0.538 0.000 1.303 196 G CA -0.518 44.731 45.100 0.249 0.000 0.825 196 G HN 0.417 nan 8.290 nan 0.000 0.484 197 V N 2.937 123.141 119.914 0.483 0.000 2.455 197 V HA 0.372 4.492 4.120 -0.000 0.000 0.273 197 V C -1.680 174.586 176.094 0.287 0.000 1.045 197 V CA -0.984 61.527 62.300 0.352 0.000 0.976 197 V CB 1.083 33.034 31.823 0.213 0.000 0.993 197 V HN 0.562 nan 8.190 nan 0.000 0.475 198 P HA 0.171 nan 4.420 nan 0.000 0.271 198 P C -0.093 177.198 177.300 -0.015 0.000 1.218 198 P CA -0.308 62.782 63.100 -0.016 0.000 0.780 198 P CB 0.801 32.476 31.700 -0.041 0.000 0.901 199 E N 1.330 121.486 120.200 -0.073 0.000 2.410 199 E HA 0.085 4.435 4.350 -0.000 0.000 0.255 199 E C -0.017 176.556 176.600 -0.044 0.000 1.194 199 E CA 0.106 56.481 56.400 -0.041 0.000 0.955 199 E CB 0.393 30.063 29.700 -0.050 0.000 0.988 199 E HN 0.442 nan 8.360 nan 0.000 0.461 200 D N 1.050 121.434 120.400 -0.027 0.000 2.348 200 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 200 D C 0.127 176.411 176.300 -0.027 0.000 1.110 200 D CA -0.223 53.764 54.000 -0.022 0.000 0.967 200 D CB 0.440 41.232 40.800 -0.013 0.000 1.139 200 D HN 0.297 nan 8.370 nan 0.000 0.466 201 N N 0.334 119.022 118.700 -0.021 0.000 2.738 201 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 201 N C -0.524 174.970 175.510 -0.027 0.000 1.047 201 N CA 0.397 53.435 53.050 -0.019 0.000 0.707 201 N CB -1.232 37.246 38.487 -0.015 0.000 0.937 201 N HN 0.389 nan 8.380 nan 0.000 0.545 202 L N 0.121 121.324 121.223 -0.034 0.000 2.421 202 L HA 0.347 4.687 4.340 -0.000 0.000 0.263 202 L C 0.990 177.845 176.870 -0.026 0.000 1.122 202 L CA -0.242 54.571 54.840 -0.045 0.000 0.804 202 L CB 0.726 42.744 42.059 -0.069 0.000 1.150 202 L HN -0.073 nan 8.230 nan 0.000 0.457 203 K N 0.725 121.109 120.400 -0.027 0.000 2.207 203 K HA 0.602 4.922 4.320 -0.000 0.000 0.255 203 K C -1.059 175.543 176.600 0.003 0.000 0.941 203 K CA -0.559 55.723 56.287 -0.008 0.000 0.825 203 K CB 2.108 34.604 32.500 -0.006 0.000 1.119 203 K HN 0.498 nan 8.250 nan 0.000 0.430 204 S N 2.069 117.779 115.700 0.016 0.000 2.548 204 S HA 0.501 4.971 4.470 -0.000 0.000 0.286 204 S C -2.362 172.256 174.600 0.028 0.000 1.098 204 S CA -1.157 57.059 58.200 0.027 0.000 0.930 204 S CB 1.554 64.775 63.200 0.036 0.000 1.070 204 S HN 0.561 nan 8.310 nan 0.000 0.480 205 P HA 0.298 nan 4.420 nan 0.000 0.272 205 P C -0.568 176.748 177.300 0.027 0.000 1.240 205 P CA -0.405 62.711 63.100 0.026 0.000 0.791 205 P CB 0.325 32.039 31.700 0.023 0.000 0.978 206 S N 0.955 116.669 115.700 0.023 0.000 2.573 206 S HA 0.157 4.627 4.470 -0.000 0.000 0.277 206 S C 0.419 175.035 174.600 0.026 0.000 1.346 206 S CA -0.247 57.967 58.200 0.024 0.000 1.034 206 S CB 0.147 63.358 63.200 0.019 0.000 0.879 206 S HN 0.333 nan 8.310 nan 0.000 0.528 207 K N 1.552 121.972 120.400 0.033 0.000 2.238 207 K HA 0.405 4.725 4.320 -0.000 0.000 0.239 207 K C -0.268 176.351 176.600 0.032 0.000 0.987 207 K CA -0.886 55.422 56.287 0.036 0.000 0.857 207 K CB 0.950 33.483 32.500 0.055 0.000 1.154 207 K HN 0.461 nan 8.250 nan 0.000 0.439 208 K N 2.209 122.627 120.400 0.030 0.000 2.469 208 K HA 0.063 4.383 4.320 -0.000 0.000 0.274 208 K C -1.960 174.661 176.600 0.036 0.000 0.983 208 K CA -0.932 55.372 56.287 0.028 0.000 0.974 208 K CB -0.170 32.345 32.500 0.026 0.000 0.913 208 K HN 0.381 nan 8.250 nan 0.000 0.493 209 P HA -0.015 nan 4.420 nan 0.000 0.274 209 P C 0.733 178.059 177.300 0.044 0.000 1.231 209 P CA -0.279 62.840 63.100 0.033 0.000 0.790 209 P CB 0.784 32.499 31.700 0.025 0.000 0.951 210 V N 1.796 121.741 119.914 0.052 0.000 2.380 210 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 210 V C 2.483 178.622 176.094 0.076 0.000 1.063 210 V CA 2.382 64.724 62.300 0.071 0.000 1.055 210 V CB -1.194 30.676 31.823 0.078 0.000 0.657 210 V HN 0.705 nan 8.190 nan 0.000 0.455 211 E N 0.775 121.013 120.200 0.063 0.000 2.268 211 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 211 E C 1.960 178.597 176.600 0.062 0.000 0.995 211 E CA 1.472 57.914 56.400 0.070 0.000 0.836 211 E CB -0.298 29.431 29.700 0.048 0.000 0.763 211 E HN 0.801 nan 8.360 nan 0.000 0.491 212 E N 1.563 121.792 120.200 0.047 0.000 2.208 212 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 212 E C 2.104 178.726 176.600 0.037 0.000 0.988 212 E CA 1.002 57.424 56.400 0.037 0.000 0.828 212 E CB -0.128 29.589 29.700 0.028 0.000 0.763 212 E HN 0.542 nan 8.360 nan 0.000 0.478 213 I N -1.497 119.100 120.570 0.044 0.000 3.976 213 I HA 0.288 4.458 4.170 -0.000 0.000 0.337 213 I C -0.009 176.128 176.117 0.033 0.000 1.359 213 I CA -0.746 60.575 61.300 0.035 0.000 1.098 213 I CB 0.088 38.109 38.000 0.034 0.000 1.027 213 I HN 0.059 nan 8.210 nan 0.000 0.394 214 C N -1.215 118.117 119.300 0.054 0.000 3.241 214 C HA 0.862 5.322 4.460 -0.000 0.000 0.312 214 C C -0.300 174.737 174.990 0.078 0.000 1.350 214 C CA -0.281 58.758 59.018 0.035 0.000 1.415 214 C CB 1.479 29.245 27.740 0.043 0.000 1.770 214 C HN 0.295 nan 8.230 nan 0.000 0.466 215 T N 1.449 116.010 114.554 0.012 0.000 2.971 215 T HA 0.610 4.960 4.350 -0.000 0.000 0.304 215 T C -1.472 173.231 174.700 0.005 0.000 1.038 215 T CA 0.013 62.161 62.100 0.080 0.000 1.007 215 T CB 0.935 69.822 68.868 0.032 0.000 1.055 215 T HN 0.512 nan 8.240 nan 0.000 0.451 216 F N 3.092 123.049 119.950 0.011 0.000 2.411 216 F HA 0.523 5.050 4.527 -0.000 0.000 0.352 216 F C 0.072 175.877 175.800 0.009 0.000 1.123 216 F CA -1.318 56.688 58.000 0.011 0.000 1.044 216 F CB 0.968 39.975 39.000 0.011 0.000 1.135 216 F HN 0.294 nan 8.300 nan 0.000 0.461 217 I N 3.965 124.606 120.570 0.117 0.000 2.325 217 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 217 I C 0.513 176.685 176.117 0.092 0.000 1.019 217 I CA -0.539 60.810 61.300 0.080 0.000 1.302 217 I CB 0.256 38.275 38.000 0.032 0.000 1.401 217 I HN 0.650 nan 8.210 nan 0.000 0.485 218 K N 0.000 120.448 120.400 0.080 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.325 56.287 0.064 0.000 0.838 218 K CB 0.000 32.531 32.500 0.052 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543