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 3l73_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 E N -1.001 119.203 120.200 0.006 0.000 9.117 2 E HA -0.072 4.278 4.350 -0.000 0.000 0.474 2 E C 0.291 176.888 176.600 -0.005 0.000 1.367 2 E CA 0.313 56.714 56.400 0.001 0.000 2.381 2 E CB -0.467 29.235 29.700 0.004 0.000 1.023 2 E HN 1.560 nan 8.360 nan 0.000 0.272 3 L N -1.196 120.017 121.223 -0.016 0.000 2.827 3 L HA -0.232 4.108 4.340 -0.000 0.000 0.474 3 L C 0.297 177.138 176.870 -0.049 0.000 1.003 3 L CA 2.165 56.984 54.840 -0.035 0.000 1.187 3 L CB -0.865 41.179 42.059 -0.025 0.000 0.837 3 L HN 0.577 nan 8.230 nan 0.000 0.580 4 E N 2.214 122.355 120.200 -0.099 0.000 2.331 4 E HA 0.735 5.085 4.350 -0.000 0.000 0.275 4 E C -1.190 175.269 176.600 -0.235 0.000 0.895 4 E CA -1.303 55.034 56.400 -0.105 0.000 0.753 4 E CB 2.413 32.096 29.700 -0.029 0.000 1.216 4 E HN 0.300 nan 8.360 nan 0.000 0.434 5 L N 2.447 123.592 121.223 -0.129 0.000 2.276 5 L HA 0.318 4.658 4.340 -0.000 0.000 0.286 5 L C -1.030 175.908 176.870 0.113 0.000 1.061 5 L CA -0.107 54.660 54.840 -0.122 0.000 0.807 5 L CB 0.438 42.385 42.059 -0.186 0.000 1.177 5 L HN 0.596 nan 8.230 nan 0.000 0.429 6 H N 5.567 124.753 119.070 0.192 0.000 2.517 6 H HA 0.378 4.934 4.556 -0.000 0.000 0.317 6 H C -1.935 173.601 175.328 0.346 0.000 1.080 6 H CA -1.955 54.238 56.048 0.242 0.000 1.301 6 H CB 0.639 30.483 29.762 0.138 0.000 1.425 6 H HN 0.581 nan 8.280 nan 0.000 0.471 7 P HA 0.014 nan 4.420 nan 0.000 0.270 7 P C -2.464 175.017 177.300 0.302 0.000 1.227 7 P CA -1.003 62.319 63.100 0.371 0.000 0.788 7 P CB 0.506 32.349 31.700 0.239 0.000 0.926 8 P HA 0.336 nan 4.420 nan 0.000 0.284 8 P C -1.231 176.112 177.300 0.071 0.000 1.287 8 P CA -0.711 62.425 63.100 0.060 0.000 0.824 8 P CB 0.887 32.504 31.700 -0.138 0.000 1.180 9 A N 0.966 123.763 122.820 -0.038 0.000 2.322 9 A HA 0.523 4.843 4.320 -0.000 0.000 0.327 9 A C -0.399 177.143 177.584 -0.069 0.000 1.394 9 A CA -0.550 51.533 52.037 0.077 0.000 0.921 9 A CB -0.955 18.093 19.000 0.082 0.000 1.153 9 A HN 0.290 nan 8.150 nan 0.000 0.523 10 F N 3.295 123.195 119.950 -0.083 0.000 2.418 10 F HA 0.356 4.883 4.527 -0.000 0.000 0.341 10 F C -1.465 174.079 175.800 -0.427 0.000 1.120 10 F CA -1.874 55.876 58.000 -0.415 0.000 1.232 10 F CB 0.592 39.036 39.000 -0.927 0.000 1.175 10 F HN 0.393 nan 8.300 nan 0.000 0.569 11 P HA 0.062 nan 4.420 nan 0.000 0.247 11 P C -1.247 175.928 177.300 -0.209 0.000 1.756 11 P CA -0.346 62.669 63.100 -0.142 0.000 1.117 11 P CB -0.301 31.331 31.700 -0.114 0.000 1.869 12 W N 1.521 122.726 121.300 -0.157 0.000 2.150 12 W HA 0.100 4.760 4.660 -0.000 0.000 0.341 12 W C 1.900 178.241 176.519 -0.296 0.000 1.276 12 W CA -0.071 57.077 57.345 -0.327 0.000 1.238 12 W CB -0.148 28.887 29.460 -0.708 0.000 1.128 12 W HN 0.302 nan 8.180 nan 0.000 0.581 13 S N -0.020 115.683 115.700 0.005 0.000 2.547 13 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 13 S C 0.920 175.584 174.600 0.105 0.000 0.980 13 S CA 1.311 59.544 58.200 0.054 0.000 0.941 13 S CB -0.849 62.411 63.200 0.101 0.000 0.763 13 S HN 0.696 nan 8.310 nan 0.000 0.532 14 H N -1.757 117.432 119.070 0.199 0.000 2.512 14 H HA 0.481 5.037 4.556 -0.000 0.000 0.276 14 H C 1.271 176.727 175.328 0.214 0.000 1.126 14 H CA 0.071 56.229 56.048 0.183 0.000 1.060 14 H CB -0.244 29.545 29.762 0.045 0.000 1.646 14 H HN 0.378 nan 8.280 nan 0.000 0.571 15 G N 0.988 109.839 108.800 0.086 0.000 2.426 15 G HA2 0.025 3.985 3.960 -0.000 0.000 0.214 15 G HA3 0.025 3.985 3.960 -0.000 0.000 0.214 15 G C 1.027 176.004 174.900 0.128 0.000 1.156 15 G CA 0.273 45.452 45.100 0.130 0.000 0.802 15 G HN 0.483 nan 8.290 nan 0.000 0.534 16 G N 1.156 110.020 108.800 0.106 0.000 2.414 16 G HA2 0.333 4.293 3.960 -0.000 0.000 0.236 16 G HA3 0.333 4.293 3.960 -0.000 0.000 0.236 16 G C -0.502 174.443 174.900 0.076 0.000 1.293 16 G CA -0.217 44.930 45.100 0.079 0.000 0.869 16 G HN 0.106 nan 8.290 nan 0.000 0.556 17 P HA -0.089 nan 4.420 nan 0.000 0.220 17 P C 1.293 178.600 177.300 0.012 0.000 1.148 17 P CA 0.997 64.109 63.100 0.021 0.000 0.803 17 P CB 0.279 31.985 31.700 0.011 0.000 0.782 18 L N -0.490 120.749 121.223 0.027 0.000 2.640 18 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 18 L C 0.887 177.787 176.870 0.049 0.000 1.123 18 L CA -0.046 54.808 54.840 0.024 0.000 0.900 18 L CB -0.025 42.044 42.059 0.018 0.000 1.146 18 L HN -0.040 nan 8.230 nan 0.000 0.484 19 S N 0.207 115.957 115.700 0.083 0.000 2.430 19 S HA 0.678 5.148 4.470 -0.000 0.000 0.289 19 S C 0.287 175.021 174.600 0.224 0.000 1.143 19 S CA -0.715 57.560 58.200 0.125 0.000 1.067 19 S CB 1.900 65.172 63.200 0.121 0.000 0.964 19 S HN 0.148 nan 8.310 nan 0.000 0.485 20 A N 4.306 127.248 122.820 0.202 0.000 2.256 20 A HA 0.617 4.937 4.320 -0.000 0.000 0.276 20 A C 0.328 178.096 177.584 0.307 0.000 1.259 20 A CA -0.720 51.491 52.037 0.290 0.000 0.813 20 A CB -0.080 19.014 19.000 0.156 0.000 1.200 20 A HN 0.901 nan 8.150 nan 0.000 0.506 21 L N -0.357 121.022 121.223 0.259 0.000 2.379 21 L HA 0.264 4.604 4.340 -0.000 0.000 0.269 21 L C -0.298 176.724 176.870 0.253 0.000 1.084 21 L CA -0.491 54.465 54.840 0.192 0.000 0.802 21 L CB 1.017 43.115 42.059 0.064 0.000 1.175 21 L HN 0.753 nan 8.230 nan 0.000 0.448 22 D N 0.251 120.784 120.400 0.222 0.000 2.422 22 D HA 0.066 4.706 4.640 -0.000 0.000 0.227 22 D C 1.140 177.555 176.300 0.191 0.000 1.190 22 D CA 0.137 54.234 54.000 0.161 0.000 0.905 22 D CB 0.396 41.273 40.800 0.128 0.000 1.034 22 D HN 0.413 nan 8.370 nan 0.000 0.507 23 H N 1.539 120.593 119.070 -0.027 0.000 2.489 23 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 23 H C 1.461 176.730 175.328 -0.097 0.000 1.082 23 H CA 0.682 56.681 56.048 -0.081 0.000 1.295 23 H CB 0.577 30.290 29.762 -0.082 0.000 1.380 23 H HN 0.335 nan 8.280 nan 0.000 0.548 24 S N -0.171 115.559 115.700 0.049 0.000 2.387 24 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 24 S C 2.274 176.837 174.600 -0.062 0.000 1.026 24 S CA 0.937 59.118 58.200 -0.032 0.000 0.972 24 S CB -0.045 63.136 63.200 -0.031 0.000 0.814 24 S HN 0.341 nan 8.310 nan 0.000 0.477 25 S N 0.829 116.521 115.700 -0.014 0.000 2.428 25 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 25 S C 1.769 176.373 174.600 0.007 0.000 1.014 25 S CA 0.666 58.860 58.200 -0.010 0.000 0.957 25 S CB -0.210 63.032 63.200 0.070 0.000 0.784 25 S HN 0.286 nan 8.310 nan 0.000 0.499 26 V N 1.866 121.779 119.914 -0.002 0.000 2.407 26 V HA -0.014 4.106 4.120 -0.000 0.000 0.245 26 V C 2.639 178.732 176.094 -0.001 0.000 1.041 26 V CA 1.803 64.110 62.300 0.011 0.000 1.040 26 V CB -0.678 31.032 31.823 -0.187 0.000 0.671 26 V HN 0.468 nan 8.190 nan 0.000 0.455 27 R N 0.119 120.566 120.500 -0.088 0.000 2.091 27 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 27 R C 2.537 178.820 176.300 -0.028 0.000 1.136 27 R CA 1.708 57.759 56.100 -0.081 0.000 0.959 27 R CB -0.166 30.016 30.300 -0.198 0.000 0.856 27 R HN 0.424 nan 8.270 nan 0.000 0.437 28 R N -0.732 119.688 120.500 -0.133 0.000 2.073 28 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 28 R C 2.410 178.656 176.300 -0.089 0.000 1.134 28 R CA 1.364 57.324 56.100 -0.234 0.000 0.952 28 R CB -0.662 29.262 30.300 -0.627 0.000 0.850 28 R HN 0.399 nan 8.270 nan 0.000 0.433 29 G N 0.917 109.689 108.800 -0.047 0.000 2.475 29 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 29 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 29 G C 1.220 175.884 174.900 -0.394 0.000 1.125 29 G CA 0.648 45.739 45.100 -0.015 0.000 0.755 29 G HN 0.310 nan 8.290 nan 0.000 0.565 30 F N 1.348 120.873 119.950 -0.709 0.000 2.102 30 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 30 F C 2.834 178.364 175.800 -0.449 0.000 1.105 30 F CA 1.968 59.357 58.000 -1.018 0.000 1.239 30 F CB -0.466 38.255 39.000 -0.465 0.000 0.991 30 F HN 0.239 nan 8.300 nan 0.000 0.474 31 Q N 0.037 119.563 119.800 -0.456 0.000 2.030 31 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 31 Q C 2.351 178.139 176.000 -0.352 0.000 0.986 31 Q CA 2.189 57.743 55.803 -0.415 0.000 0.843 31 Q CB -0.677 28.028 28.738 -0.056 0.000 0.904 31 Q HN 0.371 nan 8.270 nan 0.000 0.420 32 V N 0.544 120.358 119.914 -0.168 0.000 2.231 32 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 32 V C 2.023 177.996 176.094 -0.202 0.000 1.058 32 V CA 2.325 64.556 62.300 -0.116 0.000 1.022 32 V CB -0.886 30.944 31.823 0.012 0.000 0.640 32 V HN 0.403 nan 8.190 nan 0.000 0.445 33 Y N 1.372 121.470 120.300 -0.336 0.000 2.053 33 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 33 Y C 2.714 178.406 175.900 -0.348 0.000 1.159 33 Y CA 2.481 60.416 58.100 -0.276 0.000 1.125 33 Y CB -0.543 37.752 38.460 -0.275 0.000 0.969 33 Y HN 0.180 nan 8.280 nan 0.000 0.492 34 K N -0.080 119.797 120.400 -0.872 0.000 2.063 34 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 34 K C 1.956 178.206 176.600 -0.583 0.000 1.048 34 K CA 2.224 57.978 56.287 -0.888 0.000 0.928 34 K CB -0.243 31.631 32.500 -1.042 0.000 0.713 34 K HN 0.554 nan 8.250 nan 0.000 0.442 35 Q N -0.649 118.882 119.800 -0.448 0.000 2.408 35 Q HA 0.028 4.368 4.340 -0.000 0.000 0.205 35 Q C 1.376 177.220 176.000 -0.259 0.000 0.919 35 Q CA 0.246 55.868 55.803 -0.301 0.000 0.932 35 Q CB 0.930 29.528 28.738 -0.234 0.000 1.058 35 Q HN 0.148 nan 8.270 nan 0.000 0.517 36 V N -1.991 117.758 119.914 -0.275 0.000 3.278 36 V HA -0.103 4.017 4.120 -0.000 0.000 0.215 36 V C 1.798 177.800 176.094 -0.153 0.000 1.287 36 V CA 0.454 62.636 62.300 -0.196 0.000 1.302 36 V CB -0.106 31.617 31.823 -0.166 0.000 1.228 36 V HN 0.325 nan 8.190 nan 0.000 0.523 37 C N 1.570 120.799 119.300 -0.118 0.000 2.457 37 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 37 C C 2.942 177.910 174.990 -0.036 0.000 1.309 37 C CA 0.916 59.977 59.018 0.072 0.000 1.735 37 C CB -1.179 26.742 27.740 0.302 0.000 1.992 37 C HN 0.694 nan 8.230 nan 0.000 0.493 38 S N 1.448 116.810 115.700 -0.562 0.000 2.711 38 S HA 0.122 4.591 4.470 -0.000 0.000 0.237 38 S C 1.299 175.740 174.600 -0.266 0.000 0.971 38 S CA 0.943 58.755 58.200 -0.646 0.000 0.964 38 S CB -0.401 62.117 63.200 -1.136 0.000 0.775 38 S HN 0.670 nan 8.310 nan 0.000 0.540 39 A N -0.791 121.924 122.820 -0.175 0.000 2.197 39 A HA 0.386 4.706 4.320 -0.000 0.000 0.210 39 A C 1.705 179.221 177.584 -0.114 0.000 1.180 39 A CA 0.464 52.411 52.037 -0.149 0.000 0.846 39 A CB -0.298 18.627 19.000 -0.125 0.000 0.884 39 A HN 0.719 nan 8.150 nan 0.000 0.487 40 C N -1.519 117.755 119.300 -0.044 0.000 4.049 40 C HA 0.338 4.798 4.460 -0.000 0.000 0.493 40 C C 0.226 175.207 174.990 -0.016 0.000 1.535 40 C CA -0.613 58.422 59.018 0.028 0.000 2.218 40 C CB -0.609 27.071 27.740 -0.099 0.000 3.323 40 C HN 0.508 nan 8.230 nan 0.000 0.654 41 H N 2.236 121.426 119.070 0.200 0.000 2.476 41 H HA 0.450 5.006 4.556 -0.000 0.000 0.328 41 H C 0.087 175.617 175.328 0.338 0.000 1.073 41 H CA 0.412 56.624 56.048 0.274 0.000 1.229 41 H CB 1.737 31.689 29.762 0.317 0.000 1.432 41 H HN 0.400 nan 8.280 nan 0.000 0.477 42 S N 2.390 118.340 115.700 0.417 0.000 2.646 42 S HA 0.441 4.911 4.470 -0.000 0.000 0.276 42 S C 0.391 175.191 174.600 0.334 0.000 1.222 42 S CA -0.934 57.477 58.200 0.352 0.000 1.014 42 S CB 1.707 65.055 63.200 0.248 0.000 0.991 42 S HN 0.673 nan 8.310 nan 0.000 0.533 43 M N 1.977 121.769 119.600 0.319 0.000 2.850 43 M HA 0.324 4.804 4.480 -0.000 0.000 0.288 43 M C -0.579 175.816 176.300 0.158 0.000 1.450 43 M CA -0.253 55.176 55.300 0.215 0.000 0.555 43 M CB 0.359 33.093 32.600 0.224 0.000 1.507 43 M HN 0.694 nan 8.290 nan 0.000 0.415 44 D N 0.867 121.315 120.400 0.079 0.000 2.190 44 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 44 D C 0.629 176.730 176.300 -0.331 0.000 0.992 44 D CA 1.882 55.794 54.000 -0.147 0.000 0.854 44 D CB -0.068 40.552 40.800 -0.299 0.000 0.936 44 D HN 0.631 nan 8.370 nan 0.000 0.462 45 Y N -0.078 120.214 120.300 -0.012 0.000 2.466 45 Y HA 0.142 4.692 4.550 -0.000 0.000 0.272 45 Y C 0.640 176.518 175.900 -0.036 0.000 1.169 45 Y CA -0.169 57.923 58.100 -0.013 0.000 1.285 45 Y CB 0.492 38.904 38.460 -0.081 0.000 1.078 45 Y HN -0.272 nan 8.280 nan 0.000 0.523 46 V N 0.081 119.917 119.914 -0.130 0.000 2.581 46 V HA 0.826 4.946 4.120 -0.000 0.000 0.303 46 V C 0.068 175.542 176.094 -1.033 0.000 1.041 46 V CA -1.277 60.697 62.300 -0.544 0.000 0.907 46 V CB 1.280 32.716 31.823 -0.645 0.000 0.994 46 V HN 0.094 nan 8.190 nan 0.000 0.442 47 A N 2.161 124.361 122.820 -1.034 0.000 2.350 47 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 47 A C 0.192 177.389 177.584 -0.644 0.000 1.132 47 A CA -0.540 50.861 52.037 -1.061 0.000 0.811 47 A CB 0.791 19.093 19.000 -1.162 0.000 1.313 47 A HN 0.635 nan 8.150 nan 0.000 0.454 48 F N 0.473 120.310 119.950 -0.188 0.000 2.161 48 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 48 F C 2.669 178.434 175.800 -0.059 0.000 1.089 48 F CA 2.182 60.203 58.000 0.035 0.000 1.282 48 F CB -0.149 38.895 39.000 0.073 0.000 1.010 48 F HN 0.768 nan 8.300 nan 0.000 0.485 49 R N 0.554 121.089 120.500 0.058 0.000 2.159 49 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 49 R C 1.564 177.870 176.300 0.010 0.000 1.131 49 R CA 1.690 57.801 56.100 0.017 0.000 0.982 49 R CB -0.916 29.370 30.300 -0.022 0.000 0.868 49 R HN 0.237 nan 8.270 nan 0.000 0.453 50 N N 1.205 119.890 118.700 -0.025 0.000 2.289 50 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 50 N C 1.814 177.455 175.510 0.218 0.000 1.016 50 N CA 1.133 54.226 53.050 0.071 0.000 0.872 50 N CB -0.096 38.397 38.487 0.010 0.000 0.973 50 N HN 0.341 nan 8.380 nan 0.000 0.433 51 L N 0.894 122.183 121.223 0.111 0.000 2.109 51 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 51 L C 0.770 177.648 176.870 0.013 0.000 1.086 51 L CA 0.275 55.106 54.840 -0.015 0.000 0.760 51 L CB -0.298 41.627 42.059 -0.224 0.000 0.910 51 L HN 0.023 nan 8.230 nan 0.000 0.437 52 I N 1.089 121.683 120.570 0.040 0.000 2.821 52 I HA -0.098 4.072 4.170 -0.000 0.000 0.294 52 I C 1.471 177.622 176.117 0.055 0.000 1.210 52 I CA 0.997 62.327 61.300 0.049 0.000 1.430 52 I CB -0.106 37.921 38.000 0.044 0.000 1.356 52 I HN 0.410 nan 8.210 nan 0.000 0.563 53 G N 3.899 112.729 108.800 0.050 0.000 2.184 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 53 G C 0.485 175.428 174.900 0.072 0.000 0.975 53 G CA 0.408 45.544 45.100 0.059 0.000 0.642 53 G HN 0.504 nan 8.290 nan 0.000 0.536 54 V N -0.642 119.284 119.914 0.019 0.000 2.950 54 V HA 0.271 4.391 4.120 -0.000 0.000 0.231 54 V C 2.287 178.260 176.094 -0.202 0.000 1.205 54 V CA 2.442 64.690 62.300 -0.088 0.000 1.239 54 V CB 0.066 31.788 31.823 -0.169 0.000 1.050 54 V HN 0.792 nan 8.190 nan 0.000 0.498 55 T N -2.863 111.566 114.554 -0.207 0.000 2.964 55 T HA 0.312 4.662 4.350 -0.000 0.000 0.250 55 T C 0.483 175.058 174.700 -0.208 0.000 0.982 55 T CA 0.161 62.133 62.100 -0.212 0.000 0.959 55 T CB 0.168 68.882 68.868 -0.256 0.000 1.141 55 T HN 0.466 nan 8.240 nan 0.000 0.494 56 H N 0.636 119.617 119.070 -0.148 0.000 2.864 56 H HA 0.731 5.287 4.556 -0.000 0.000 0.354 56 H C -0.226 175.075 175.328 -0.045 0.000 1.208 56 H CA -0.504 55.490 56.048 -0.089 0.000 1.191 56 H CB 1.291 30.990 29.762 -0.106 0.000 1.889 56 H HN -0.009 nan 8.280 nan 0.000 0.574 57 T N -0.103 114.524 114.554 0.122 0.000 2.816 57 T HA 0.024 4.374 4.350 -0.000 0.000 0.282 57 T C 1.395 176.137 174.700 0.070 0.000 0.993 57 T CA -0.395 61.745 62.100 0.067 0.000 0.994 57 T CB 0.849 69.746 68.868 0.049 0.000 1.025 57 T HN 0.738 nan 8.240 nan 0.000 0.529 58 E N 0.480 120.707 120.200 0.045 0.000 2.106 58 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 58 E C 2.175 178.793 176.600 0.031 0.000 0.984 58 E CA 1.012 57.434 56.400 0.036 0.000 0.806 58 E CB -0.209 29.508 29.700 0.027 0.000 0.750 58 E HN 0.673 nan 8.360 nan 0.000 0.458 59 A N 1.192 124.030 122.820 0.031 0.000 1.898 59 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 59 A C 1.959 179.563 177.584 0.032 0.000 1.181 59 A CA 1.618 53.670 52.037 0.024 0.000 0.620 59 A CB -0.516 18.497 19.000 0.023 0.000 0.819 59 A HN 0.344 nan 8.150 nan 0.000 0.442 60 E N -0.142 120.093 120.200 0.059 0.000 2.077 60 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 60 E C 2.340 178.973 176.600 0.055 0.000 0.989 60 E CA 0.936 57.392 56.400 0.093 0.000 0.800 60 E CB -0.307 29.506 29.700 0.189 0.000 0.746 60 E HN 0.619 nan 8.360 nan 0.000 0.452 61 A N 1.990 124.831 122.820 0.034 0.000 1.858 61 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 61 A C 2.102 179.676 177.584 -0.016 0.000 1.190 61 A CA 1.660 53.699 52.037 0.003 0.000 0.617 61 A CB -0.442 18.574 19.000 0.027 0.000 0.827 61 A HN 0.061 nan 8.150 nan 0.000 0.443 62 K N -0.377 120.012 120.400 -0.019 0.000 2.074 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 62 K C 2.185 178.730 176.600 -0.092 0.000 1.048 62 K CA 1.352 57.606 56.287 -0.055 0.000 0.926 62 K CB -0.344 32.140 32.500 -0.027 0.000 0.713 62 K HN 0.395 nan 8.250 nan 0.000 0.444 63 A N 1.406 124.195 122.820 -0.052 0.000 1.883 63 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 63 A C 2.154 179.686 177.584 -0.087 0.000 1.186 63 A CA 1.398 53.405 52.037 -0.049 0.000 0.624 63 A CB -0.717 18.280 19.000 -0.005 0.000 0.822 63 A HN 0.340 nan 8.150 nan 0.000 0.444 64 L N -0.826 120.356 121.223 -0.068 0.000 2.043 64 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 64 L C 3.050 179.688 176.870 -0.388 0.000 1.075 64 L CA 1.221 56.029 54.840 -0.054 0.000 0.752 64 L CB -0.419 41.717 42.059 0.129 0.000 0.891 64 L HN 0.478 nan 8.230 nan 0.000 0.432 65 A N -0.515 121.848 122.820 -0.762 0.000 2.015 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 65 A C 2.051 179.295 177.584 -0.567 0.000 1.163 65 A CA 1.282 52.523 52.037 -1.328 0.000 0.646 65 A CB -0.316 18.094 19.000 -0.984 0.000 0.806 65 A HN 0.495 nan 8.150 nan 0.000 0.448 66 E N -0.031 119.984 120.200 -0.309 0.000 2.358 66 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 66 E C 1.358 177.891 176.600 -0.112 0.000 1.010 66 E CA 0.702 57.006 56.400 -0.161 0.000 0.856 66 E CB -0.121 29.517 29.700 -0.104 0.000 0.795 66 E HN 0.713 nan 8.360 nan 0.000 0.504 67 E N 0.673 120.804 120.200 -0.114 0.000 2.472 67 E HA -0.051 4.299 4.350 -0.000 0.000 0.200 67 E C -0.066 176.509 176.600 -0.043 0.000 1.046 67 E CA 0.274 56.639 56.400 -0.059 0.000 0.871 67 E CB 0.361 30.039 29.700 -0.037 0.000 0.806 67 E HN -0.012 nan 8.360 nan 0.000 0.533 68 V N 1.743 121.621 119.914 -0.061 0.000 2.555 68 V HA 0.176 4.295 4.120 -0.000 0.000 0.302 68 V C 0.006 176.094 176.094 -0.010 0.000 1.038 68 V CA -0.848 61.445 62.300 -0.011 0.000 0.887 68 V CB 2.018 33.871 31.823 0.050 0.000 0.991 68 V HN -0.027 nan 8.190 nan 0.000 0.434 69 E N 2.848 123.053 120.200 0.007 0.000 2.174 69 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 69 E C -0.479 176.131 176.600 0.016 0.000 0.992 69 E CA -0.173 56.234 56.400 0.011 0.000 0.803 69 E CB 2.221 31.929 29.700 0.013 0.000 1.090 69 E HN 0.623 nan 8.360 nan 0.000 0.396 70 V N 1.056 120.976 119.914 0.009 0.000 2.994 70 V HA 0.414 4.534 4.120 -0.000 0.000 0.318 70 V C -0.330 175.730 176.094 -0.058 0.000 1.085 70 V CA -0.897 61.403 62.300 -0.000 0.000 0.998 70 V CB 1.955 33.790 31.823 0.020 0.000 1.063 70 V HN 0.646 nan 8.190 nan 0.000 0.447 71 Q N 2.279 122.030 119.800 -0.082 0.000 2.390 71 Q HA 0.348 4.687 4.340 -0.000 0.000 0.249 71 Q C -1.001 174.840 176.000 -0.266 0.000 0.996 71 Q CA -0.428 55.276 55.803 -0.165 0.000 0.899 71 Q CB 0.986 29.663 28.738 -0.103 0.000 1.216 71 Q HN 0.961 nan 8.270 nan 0.000 0.465 72 D N 1.945 122.019 120.400 -0.544 0.000 2.569 72 D HA 0.851 5.491 4.640 -0.000 0.000 0.266 72 D C -0.301 175.508 176.300 -0.819 0.000 1.164 72 D CA 0.434 54.059 54.000 -0.624 0.000 1.071 72 D CB 1.694 42.103 40.800 -0.652 0.000 1.183 72 D HN 0.769 nan 8.370 nan 0.000 0.613 73 G N -0.114 108.415 108.800 -0.452 0.000 2.361 73 G HA2 0.198 4.158 3.960 -0.000 0.000 0.331 73 G HA3 0.198 4.158 3.960 -0.000 0.000 0.331 73 G C -2.671 172.233 174.900 0.007 0.000 1.324 73 G CA -0.671 44.362 45.100 -0.112 0.000 0.984 73 G HN 0.509 nan 8.290 nan 0.000 0.586 74 P HA 0.524 nan 4.420 nan 0.000 0.276 74 P C -0.674 176.761 177.300 0.226 0.000 1.261 74 P CA -0.026 63.154 63.100 0.133 0.000 0.800 74 P CB 1.169 32.916 31.700 0.080 0.000 1.066 75 D N -0.726 119.817 120.400 0.238 0.000 2.560 75 D HA 0.091 4.731 4.640 -0.000 0.000 0.277 75 D C 1.042 177.380 176.300 0.064 0.000 1.194 75 D CA -0.340 53.748 54.000 0.148 0.000 1.092 75 D CB -0.201 40.615 40.800 0.026 0.000 1.169 75 D HN 0.160 nan 8.370 nan 0.000 0.607 76 E N -0.481 119.726 120.200 0.012 0.000 2.065 76 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 76 E C 0.920 177.530 176.600 0.016 0.000 1.016 76 E CA 1.566 57.970 56.400 0.007 0.000 0.818 76 E CB -0.445 29.247 29.700 -0.014 0.000 0.749 76 E HN 0.380 nan 8.360 nan 0.000 0.453 77 N N 0.185 118.895 118.700 0.017 0.000 2.322 77 N HA 0.114 4.854 4.740 -0.000 0.000 0.216 77 N C 0.139 175.669 175.510 0.035 0.000 1.144 77 N CA 0.773 53.836 53.050 0.021 0.000 0.830 77 N CB 0.822 39.318 38.487 0.015 0.000 1.034 77 N HN 0.253 nan 8.380 nan 0.000 0.484 78 G N 1.308 110.136 108.800 0.048 0.000 2.350 78 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.298 78 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.298 78 G C -0.437 174.503 174.900 0.067 0.000 1.037 78 G CA 0.100 45.234 45.100 0.056 0.000 1.074 78 G HN 0.225 nan 8.290 nan 0.000 0.511 79 E N -0.560 119.702 120.200 0.103 0.000 2.238 79 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 79 E C 0.912 177.629 176.600 0.196 0.000 0.887 79 E CA -0.812 55.660 56.400 0.120 0.000 0.769 79 E CB 1.691 31.455 29.700 0.107 0.000 1.187 79 E HN 0.334 nan 8.360 nan 0.000 0.416 80 L N 2.713 124.010 121.223 0.124 0.000 2.466 80 L HA 0.427 4.767 4.340 -0.000 0.000 0.257 80 L C 0.183 177.158 176.870 0.175 0.000 1.189 80 L CA -0.256 54.618 54.840 0.057 0.000 0.813 80 L CB 0.070 42.123 42.059 -0.010 0.000 1.118 80 L HN 0.497 nan 8.230 nan 0.000 0.471 81 F N -1.233 118.723 119.950 0.011 0.000 2.773 81 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 81 F C -1.114 174.693 175.800 0.011 0.000 1.160 81 F CA -1.458 56.548 58.000 0.010 0.000 0.920 81 F CB 0.912 39.917 39.000 0.008 0.000 1.323 81 F HN 0.061 nan 8.300 nan 0.000 0.457 82 M N 2.015 121.759 119.600 0.239 0.000 2.368 82 M HA 0.665 5.145 4.480 -0.000 0.000 0.311 82 M C -0.444 175.995 176.300 0.231 0.000 1.168 82 M CA -0.376 54.994 55.300 0.117 0.000 1.044 82 M CB 1.638 34.292 32.600 0.089 0.000 1.506 82 M HN 0.925 nan 8.290 nan 0.000 0.475 83 R N 0.400 120.965 120.500 0.108 0.000 2.664 83 R HA 0.633 4.973 4.340 -0.000 0.000 0.266 83 R C -3.237 173.094 176.300 0.053 0.000 1.046 83 R CA -1.410 54.765 56.100 0.125 0.000 0.885 83 R CB 1.274 31.675 30.300 0.170 0.000 1.254 83 R HN 0.324 nan 8.270 nan 0.000 0.465 84 P HA 0.113 nan 4.420 nan 0.000 0.275 84 P C 0.024 177.315 177.300 -0.015 0.000 1.227 84 P CA 0.123 63.224 63.100 0.001 0.000 0.781 84 P CB 1.134 32.831 31.700 -0.004 0.000 0.906 85 G N 3.341 112.111 108.800 -0.051 0.000 2.554 85 G HA2 0.209 4.169 3.960 -0.000 0.000 0.238 85 G HA3 0.209 4.169 3.960 -0.000 0.000 0.238 85 G C -0.301 174.538 174.900 -0.101 0.000 1.259 85 G CA -0.396 44.660 45.100 -0.074 0.000 0.843 85 G HN 0.452 nan 8.290 nan 0.000 0.582 86 K N 0.382 120.747 120.400 -0.059 0.000 2.306 86 K HA 0.361 4.681 4.320 -0.000 0.000 0.236 86 K C 1.479 178.061 176.600 -0.031 0.000 1.013 86 K CA -0.851 55.410 56.287 -0.044 0.000 0.857 86 K CB 2.317 34.818 32.500 0.003 0.000 1.214 86 K HN 0.445 nan 8.250 nan 0.000 0.449 87 I N -1.730 118.835 120.570 -0.007 0.000 2.916 87 I HA -0.174 3.996 4.170 -0.000 0.000 0.267 87 I C 1.454 177.609 176.117 0.064 0.000 1.263 87 I CA 1.203 62.541 61.300 0.064 0.000 1.471 87 I CB -0.286 37.740 38.000 0.044 0.000 1.089 87 I HN 0.482 nan 8.210 nan 0.000 0.468 88 S N -0.543 115.177 115.700 0.034 0.000 2.603 88 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 88 S C 0.455 175.063 174.600 0.012 0.000 0.967 88 S CA -0.293 57.910 58.200 0.004 0.000 0.920 88 S CB -0.594 62.627 63.200 0.035 0.000 0.773 88 S HN 0.409 nan 8.310 nan 0.000 0.529 89 D N 0.939 121.398 120.400 0.098 0.000 2.312 89 D HA 0.376 5.016 4.640 -0.000 0.000 0.248 89 D C -0.666 175.695 176.300 0.101 0.000 1.086 89 D CA -0.187 53.934 54.000 0.203 0.000 0.948 89 D CB 0.595 41.557 40.800 0.270 0.000 1.162 89 D HN 0.206 nan 8.370 nan 0.000 0.446 90 Y N 0.059 120.416 120.300 0.095 0.000 2.403 90 Y HA 0.237 4.786 4.550 -0.000 0.000 0.323 90 Y C 0.711 176.663 175.900 0.086 0.000 1.226 90 Y CA -0.900 57.155 58.100 -0.075 0.000 1.235 90 Y CB 0.427 38.807 38.460 -0.134 0.000 1.248 90 Y HN 0.159 nan 8.280 nan 0.000 0.489 91 F N 2.314 122.256 119.950 -0.013 0.000 2.623 91 F HA 0.088 4.615 4.527 -0.000 0.000 0.383 91 F C -1.798 174.095 175.800 0.156 0.000 1.077 91 F CA -2.751 55.254 58.000 0.008 0.000 1.268 91 F CB -0.861 38.187 39.000 0.080 0.000 1.053 91 F HN 0.213 nan 8.300 nan 0.000 0.571 92 P HA 0.064 nan 4.420 nan 0.000 0.268 92 P C -0.621 176.780 177.300 0.169 0.000 1.204 92 P CA -0.151 63.086 63.100 0.228 0.000 0.768 92 P CB 0.436 32.245 31.700 0.182 0.000 0.842 93 K N 4.590 125.060 120.400 0.116 0.000 2.249 93 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 93 K C -1.569 175.025 176.600 -0.011 0.000 1.033 93 K CA -1.200 55.140 56.287 0.089 0.000 0.946 93 K CB 0.172 32.723 32.500 0.085 0.000 1.005 93 K HN 0.326 nan 8.250 nan 0.000 0.469 94 P HA -0.034 nan 4.420 nan 0.000 0.227 94 P C -0.930 175.922 177.300 -0.746 0.000 1.161 94 P CA 0.918 63.747 63.100 -0.453 0.000 0.788 94 P CB 0.296 31.658 31.700 -0.563 0.000 0.822 95 Y N -3.222 117.095 120.300 0.027 0.000 2.581 95 Y HA 0.353 4.903 4.550 -0.000 0.000 0.345 95 Y C -1.744 174.169 175.900 0.022 0.000 1.036 95 Y CA -2.334 55.777 58.100 0.018 0.000 1.042 95 Y CB 0.148 38.616 38.460 0.012 0.000 1.289 95 Y HN -0.323 nan 8.280 nan 0.000 0.471 96 P HA -0.003 nan 4.420 nan 0.000 0.220 96 P C -0.998 176.355 177.300 0.088 0.000 1.152 96 P CA 1.205 64.364 63.100 0.098 0.000 0.812 96 P CB 0.302 32.047 31.700 0.074 0.000 0.792 97 N N -4.807 113.954 118.700 0.101 0.000 2.859 97 N HA 0.131 4.871 4.740 -0.000 0.000 0.250 97 N C -2.660 172.874 175.510 0.039 0.000 1.341 97 N CA -1.929 51.159 53.050 0.062 0.000 0.881 97 N CB -0.107 38.403 38.487 0.038 0.000 1.516 97 N HN -0.303 nan 8.380 nan 0.000 0.503 98 P HA -0.240 nan 4.420 nan 0.000 0.216 98 P C 0.481 177.747 177.300 -0.058 0.000 1.157 98 P CA 1.730 64.817 63.100 -0.021 0.000 0.880 98 P CB 0.304 32.004 31.700 0.000 0.000 0.791 99 E N 0.408 120.591 120.200 -0.028 0.000 2.086 99 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 99 E C 2.336 178.902 176.600 -0.056 0.000 1.012 99 E CA 2.006 58.387 56.400 -0.032 0.000 0.812 99 E CB -1.329 28.366 29.700 -0.009 0.000 0.743 99 E HN 0.309 nan 8.360 nan 0.000 0.453 100 A N 0.823 123.618 122.820 -0.042 0.000 1.873 100 A HA -0.016 4.303 4.320 -0.000 0.000 0.215 100 A C 2.391 179.840 177.584 -0.225 0.000 1.186 100 A CA 1.900 53.915 52.037 -0.037 0.000 0.616 100 A CB -0.971 18.076 19.000 0.077 0.000 0.823 100 A HN 0.289 nan 8.150 nan 0.000 0.442 101 A N -0.112 122.440 122.820 -0.446 0.000 1.883 101 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 101 A C 2.263 179.486 177.584 -0.602 0.000 1.186 101 A CA 1.746 53.109 52.037 -1.124 0.000 0.624 101 A CB -0.547 17.986 19.000 -0.778 0.000 0.822 101 A HN 0.546 nan 8.150 nan 0.000 0.444 102 R N -0.747 119.575 120.500 -0.297 0.000 2.091 102 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 102 R C 2.510 178.728 176.300 -0.136 0.000 1.136 102 R CA 1.251 57.250 56.100 -0.169 0.000 0.959 102 R CB -0.537 29.708 30.300 -0.092 0.000 0.856 102 R HN 0.533 nan 8.270 nan 0.000 0.437 103 A N 1.125 123.873 122.820 -0.121 0.000 1.948 103 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 103 A C 2.148 179.695 177.584 -0.062 0.000 1.177 103 A CA 1.866 53.862 52.037 -0.068 0.000 0.636 103 A CB -0.470 18.505 19.000 -0.041 0.000 0.815 103 A HN 0.419 nan 8.150 nan 0.000 0.449 104 A N -1.486 121.269 122.820 -0.108 0.000 2.278 104 A HA 0.172 4.492 4.320 -0.000 0.000 0.212 104 A C 0.973 178.527 177.584 -0.050 0.000 1.213 104 A CA 0.345 52.358 52.037 -0.040 0.000 0.840 104 A CB -0.158 18.887 19.000 0.075 0.000 0.866 104 A HN 0.487 nan 8.150 nan 0.000 0.489 105 N N 0.725 119.370 118.700 -0.092 0.000 2.387 105 N HA 0.046 4.786 4.740 -0.000 0.000 0.259 105 N C -0.888 174.598 175.510 -0.039 0.000 1.369 105 N CA -0.204 52.806 53.050 -0.065 0.000 0.867 105 N CB 0.417 38.841 38.487 -0.106 0.000 1.341 105 N HN 0.281 nan 8.380 nan 0.000 0.495 106 N N 0.652 119.337 118.700 -0.026 0.000 2.816 106 N HA -0.153 4.587 4.740 -0.000 0.000 0.247 106 N C 0.863 176.366 175.510 -0.011 0.000 1.100 106 N CA 1.005 54.051 53.050 -0.006 0.000 0.687 106 N CB -1.429 37.067 38.487 0.015 0.000 1.003 106 N HN 0.588 nan 8.380 nan 0.000 0.554 107 G N -1.709 107.073 108.800 -0.029 0.000 2.186 107 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.266 107 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.266 107 G C 0.362 175.249 174.900 -0.021 0.000 0.982 107 G CA 1.311 46.396 45.100 -0.025 0.000 0.670 107 G HN 1.169 nan 8.290 nan 0.000 0.533 108 A N -0.842 121.960 122.820 -0.030 0.000 2.279 108 A HA 0.833 5.153 4.320 -0.000 0.000 0.303 108 A C -0.234 177.323 177.584 -0.045 0.000 1.108 108 A CA -0.270 51.756 52.037 -0.017 0.000 0.830 108 A CB 1.329 20.319 19.000 -0.016 0.000 1.106 108 A HN 1.338 nan 8.150 nan 0.000 0.493 109 L N 2.847 124.064 121.223 -0.009 0.000 2.377 109 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 109 L C -2.352 174.539 176.870 0.036 0.000 0.991 109 L CA -1.980 52.850 54.840 -0.017 0.000 0.851 109 L CB 1.646 43.709 42.059 0.006 0.000 1.218 109 L HN 0.480 nan 8.230 nan 0.000 0.420 110 P HA 0.263 nan 4.420 nan 0.000 0.274 110 P C -2.645 174.792 177.300 0.228 0.000 1.291 110 P CA -1.089 62.046 63.100 0.057 0.000 0.815 110 P CB 0.151 31.642 31.700 -0.348 0.000 0.897 111 P HA -0.036 nan 4.420 nan 0.000 0.269 111 P C -0.020 177.473 177.300 0.320 0.000 1.217 111 P CA 0.149 63.404 63.100 0.259 0.000 0.783 111 P CB 0.968 32.790 31.700 0.204 0.000 0.898 112 D N 1.468 122.010 120.400 0.238 0.000 2.424 112 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 112 D C 0.802 177.204 176.300 0.171 0.000 1.134 112 D CA -0.109 54.032 54.000 0.235 0.000 0.881 112 D CB 0.655 41.589 40.800 0.223 0.000 1.191 112 D HN 0.287 nan 8.370 nan 0.000 0.445 113 L N 3.044 124.341 121.223 0.123 0.000 2.611 113 L HA -0.016 4.324 4.340 -0.000 0.000 0.229 113 L C 2.321 179.153 176.870 -0.063 0.000 1.137 113 L CA -0.219 54.623 54.840 0.003 0.000 0.901 113 L CB -0.045 41.978 42.059 -0.061 0.000 1.098 113 L HN 0.321 nan 8.230 nan 0.000 0.456 114 S N -0.237 115.454 115.700 -0.015 0.000 2.370 114 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 114 S C 0.997 175.326 174.600 -0.451 0.000 1.033 114 S CA 1.581 59.673 58.200 -0.181 0.000 1.011 114 S CB -0.170 63.068 63.200 0.064 0.000 0.852 114 S HN 0.465 nan 8.310 nan 0.000 0.457 115 Y N -0.600 119.628 120.300 -0.120 0.000 2.716 115 Y HA 0.402 4.952 4.550 -0.000 0.000 0.260 115 Y C 1.173 177.003 175.900 -0.118 0.000 1.141 115 Y CA -0.776 57.228 58.100 -0.161 0.000 1.168 115 Y CB 0.036 38.376 38.460 -0.200 0.000 1.189 115 Y HN 0.094 nan 8.280 nan 0.000 0.549 116 I N 0.601 121.171 120.570 -0.001 0.000 2.163 116 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 116 I C 2.312 178.426 176.117 -0.005 0.000 1.085 116 I CA 1.823 63.129 61.300 0.009 0.000 1.347 116 I CB -0.408 37.595 38.000 0.004 0.000 1.044 116 I HN 0.171 nan 8.210 nan 0.000 0.408 117 V N -0.819 119.071 119.914 -0.041 0.000 3.186 117 V HA -0.096 4.024 4.120 -0.000 0.000 0.270 117 V C 1.458 177.518 176.094 -0.056 0.000 1.149 117 V CA 1.924 64.196 62.300 -0.047 0.000 1.160 117 V CB -1.251 30.508 31.823 -0.106 0.000 0.758 117 V HN 0.481 nan 8.190 nan 0.000 0.516 118 N N 0.148 118.819 118.700 -0.048 0.000 2.181 118 N HA 0.393 5.133 4.740 -0.000 0.000 0.207 118 N C 1.424 176.876 175.510 -0.096 0.000 1.182 118 N CA 0.881 53.892 53.050 -0.064 0.000 0.893 118 N CB 1.120 39.590 38.487 -0.028 0.000 1.032 118 N HN 0.587 nan 8.380 nan 0.000 0.513 119 A N 0.223 122.999 122.820 -0.073 0.000 2.267 119 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 119 A C 0.575 178.076 177.584 -0.138 0.000 1.192 119 A CA 0.409 52.391 52.037 -0.092 0.000 0.851 119 A CB 0.398 19.380 19.000 -0.030 0.000 0.881 119 A HN -0.096 nan 8.150 nan 0.000 0.494 120 R N -0.013 120.393 120.500 -0.157 0.000 2.686 120 R HA 0.368 4.708 4.340 -0.000 0.000 0.286 120 R C -1.502 174.651 176.300 -0.246 0.000 0.969 120 R CA -0.646 55.312 56.100 -0.236 0.000 0.898 120 R CB 0.657 30.808 30.300 -0.247 0.000 1.183 120 R HN 0.432 nan 8.270 nan 0.000 0.456 121 H N -0.143 118.782 119.070 -0.241 0.000 2.886 121 H HA 0.248 4.804 4.556 -0.000 0.000 0.329 121 H C 1.431 176.679 175.328 -0.134 0.000 1.044 121 H CA 2.151 58.100 56.048 -0.164 0.000 1.456 121 H CB 0.744 30.408 29.762 -0.163 0.000 1.464 121 H HN 0.938 nan 8.280 nan 0.000 0.573 122 G N 1.511 110.367 108.800 0.093 0.000 2.397 122 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.211 122 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.211 122 G C 0.954 175.943 174.900 0.149 0.000 1.077 122 G CA 0.226 45.422 45.100 0.160 0.000 0.649 122 G HN 1.396 nan 8.290 nan 0.000 0.511 123 G N 1.113 109.970 108.800 0.095 0.000 2.550 123 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.277 123 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.277 123 G C 1.143 176.090 174.900 0.078 0.000 1.190 123 G CA 1.784 46.911 45.100 0.044 0.000 0.971 123 G HN 1.680 nan 8.290 nan 0.000 0.559 124 E N 0.636 120.778 120.200 -0.096 0.000 2.085 124 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 124 E C 1.752 178.449 176.600 0.162 0.000 0.994 124 E CA 1.993 58.278 56.400 -0.192 0.000 0.801 124 E CB -0.553 28.574 29.700 -0.955 0.000 0.743 124 E HN 0.543 nan 8.360 nan 0.000 0.453 125 D N 0.312 120.895 120.400 0.304 0.000 2.158 125 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 125 D C 1.741 178.251 176.300 0.349 0.000 0.995 125 D CA 1.141 55.449 54.000 0.513 0.000 0.846 125 D CB -0.434 40.693 40.800 0.544 0.000 0.941 125 D HN 0.343 nan 8.370 nan 0.000 0.456 126 Y N 1.252 121.645 120.300 0.155 0.000 2.114 126 Y HA -0.168 4.381 4.550 -0.000 0.000 0.284 126 Y C 2.293 178.226 175.900 0.056 0.000 1.119 126 Y CA 1.095 59.243 58.100 0.082 0.000 1.108 126 Y CB -0.622 37.891 38.460 0.090 0.000 0.995 126 Y HN -0.221 nan 8.280 nan 0.000 0.491 127 V N 0.810 120.786 119.914 0.103 0.000 2.277 127 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 127 V C 2.268 178.324 176.094 -0.062 0.000 1.067 127 V CA 2.423 64.709 62.300 -0.023 0.000 1.047 127 V CB -1.158 30.735 31.823 0.115 0.000 0.649 127 V HN 0.577 nan 8.190 nan 0.000 0.447 128 F N 1.088 120.983 119.950 -0.093 0.000 2.075 128 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 128 F C 2.663 178.308 175.800 -0.258 0.000 1.113 128 F CA 2.147 60.061 58.000 -0.143 0.000 1.218 128 F CB -0.392 38.493 39.000 -0.190 0.000 0.984 128 F HN 0.079 nan 8.300 nan 0.000 0.472 129 S N 0.686 116.305 115.700 -0.135 0.000 2.383 129 S HA -0.228 4.241 4.470 -0.000 0.000 0.229 129 S C 1.930 176.224 174.600 -0.510 0.000 1.030 129 S CA 1.496 59.449 58.200 -0.412 0.000 1.002 129 S CB -0.693 61.995 63.200 -0.854 0.000 0.829 129 S HN 0.477 nan 8.310 nan 0.000 0.467 130 L N 1.242 122.156 121.223 -0.514 0.000 2.072 130 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 130 L C 1.984 178.688 176.870 -0.277 0.000 1.079 130 L CA 1.335 55.943 54.840 -0.387 0.000 0.752 130 L CB -0.270 41.459 42.059 -0.548 0.000 0.906 130 L HN 0.255 nan 8.230 nan 0.000 0.436 131 L N -0.595 120.496 121.223 -0.220 0.000 2.017 131 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 131 L C 2.249 179.096 176.870 -0.038 0.000 1.073 131 L CA 1.845 56.639 54.840 -0.077 0.000 0.745 131 L CB -0.987 40.992 42.059 -0.133 0.000 0.894 131 L HN 0.504 nan 8.230 nan 0.000 0.432 132 T N -3.981 110.437 114.554 -0.226 0.000 3.188 132 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 132 T C 1.246 175.960 174.700 0.024 0.000 1.077 132 T CA 0.398 62.409 62.100 -0.147 0.000 0.967 132 T CB 0.167 68.809 68.868 -0.377 0.000 1.006 132 T HN 0.309 nan 8.240 nan 0.000 0.552 133 G N -0.201 108.631 108.800 0.053 0.000 3.393 133 G HA2 0.306 4.266 3.960 -0.000 0.000 0.255 133 G HA3 0.306 4.266 3.960 -0.000 0.000 0.255 133 G C -0.300 174.664 174.900 0.108 0.000 1.097 133 G CA -0.619 44.582 45.100 0.169 0.000 0.780 133 G HN 0.502 nan 8.290 nan 0.000 0.540 134 Y N 0.543 120.905 120.300 0.103 0.000 2.480 134 Y HA 0.376 4.926 4.550 -0.000 0.000 0.338 134 Y C 1.221 177.203 175.900 0.136 0.000 1.220 134 Y CA -0.297 57.872 58.100 0.115 0.000 1.430 134 Y CB 0.653 39.171 38.460 0.097 0.000 1.311 134 Y HN 0.359 nan 8.280 nan 0.000 0.575 135 C N -0.687 118.828 119.300 0.359 0.000 3.211 135 C HA 0.349 4.809 4.460 -0.000 0.000 0.350 135 C C -1.470 173.676 174.990 0.261 0.000 1.413 135 C CA -1.453 57.718 59.018 0.256 0.000 1.203 135 C CB 1.028 28.886 27.740 0.196 0.000 1.506 135 C HN 0.699 nan 8.230 nan 0.000 0.448 136 D N 3.030 123.493 120.400 0.104 0.000 2.345 136 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 136 D C -2.078 174.060 176.300 -0.270 0.000 1.108 136 D CA -0.011 53.977 54.000 -0.020 0.000 0.894 136 D CB 1.025 41.804 40.800 -0.036 0.000 1.203 136 D HN 0.583 nan 8.370 nan 0.000 0.430 137 P HA 0.115 nan 4.420 nan 0.000 0.268 137 P C -2.315 174.683 177.300 -0.504 0.000 1.205 137 P CA -0.860 61.619 63.100 -1.036 0.000 0.771 137 P CB 0.052 31.349 31.700 -0.672 0.000 0.858 138 P HA 0.145 nan 4.420 nan 0.000 0.275 138 P C -0.356 176.861 177.300 -0.139 0.000 1.266 138 P CA -0.385 62.599 63.100 -0.194 0.000 0.793 138 P CB 0.379 32.008 31.700 -0.118 0.000 1.074 139 A N -0.385 122.385 122.820 -0.083 0.000 2.531 139 A HA 0.392 4.712 4.320 -0.000 0.000 0.236 139 A C 1.456 179.013 177.584 -0.045 0.000 1.062 139 A CA 0.847 52.850 52.037 -0.057 0.000 0.760 139 A CB -1.489 17.488 19.000 -0.038 0.000 0.995 139 A HN 0.939 nan 8.150 nan 0.000 0.501 140 G N 0.539 109.318 108.800 -0.035 0.000 2.225 140 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.254 140 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.254 140 G C 0.215 175.106 174.900 -0.014 0.000 0.988 140 G CA 0.249 45.337 45.100 -0.019 0.000 0.625 140 G HN 1.572 nan 8.290 nan 0.000 0.527 141 V N 1.682 121.576 119.914 -0.033 0.000 2.427 141 V HA 0.662 4.782 4.120 -0.000 0.000 0.286 141 V C 0.603 176.685 176.094 -0.019 0.000 1.034 141 V CA -0.270 62.021 62.300 -0.015 0.000 0.893 141 V CB 1.636 33.438 31.823 -0.034 0.000 0.982 141 V HN 1.148 nan 8.190 nan 0.000 0.452 142 V N 3.073 123.001 119.914 0.023 0.000 2.444 142 V HA 0.632 4.752 4.120 -0.000 0.000 0.294 142 V C -0.404 175.732 176.094 0.069 0.000 1.022 142 V CA -0.702 61.614 62.300 0.027 0.000 0.850 142 V CB 1.549 33.384 31.823 0.020 0.000 0.992 142 V HN 0.468 nan 8.190 nan 0.000 0.426 143 V N 6.869 126.832 119.914 0.081 0.000 2.372 143 V HA 0.338 4.458 4.120 -0.000 0.000 0.261 143 V C 1.077 177.215 176.094 0.073 0.000 1.055 143 V CA -0.373 61.999 62.300 0.120 0.000 0.930 143 V CB 0.553 32.471 31.823 0.159 0.000 1.031 143 V HN 1.159 nan 8.190 nan 0.000 0.479 144 R N 3.961 124.505 120.500 0.073 0.000 2.756 144 R HA 0.088 4.428 4.340 -0.000 0.000 0.264 144 R C 0.386 176.711 176.300 0.043 0.000 1.026 144 R CA -0.273 55.858 56.100 0.051 0.000 1.121 144 R CB 0.717 31.049 30.300 0.053 0.000 0.999 144 R HN 0.761 nan 8.270 nan 0.000 0.449 145 E N 0.997 121.213 120.200 0.025 0.000 2.534 145 E HA -0.064 4.286 4.350 -0.000 0.000 0.264 145 E C 0.648 177.266 176.600 0.030 0.000 0.981 145 E CA 1.440 57.847 56.400 0.013 0.000 0.948 145 E CB 0.138 29.843 29.700 0.008 0.000 0.934 145 E HN 0.851 nan 8.360 nan 0.000 0.459 146 G N 3.322 112.136 108.800 0.024 0.000 2.253 146 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 146 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 146 G C 0.142 175.137 174.900 0.157 0.000 0.998 146 G CA 0.358 45.501 45.100 0.072 0.000 0.621 146 G HN 0.441 nan 8.290 nan 0.000 0.524 147 L N 0.780 122.087 121.223 0.139 0.000 2.334 147 L HA 0.659 4.999 4.340 -0.000 0.000 0.270 147 L C 0.400 177.433 176.870 0.271 0.000 1.018 147 L CA -1.148 53.836 54.840 0.239 0.000 0.811 147 L CB 1.429 43.576 42.059 0.147 0.000 1.271 147 L HN 0.204 nan 8.230 nan 0.000 0.443 148 H N 0.082 119.204 119.070 0.087 0.000 2.622 148 H HA 0.236 4.792 4.556 -0.000 0.000 0.363 148 H C -1.466 173.991 175.328 0.215 0.000 1.151 148 H CA -0.715 55.428 56.048 0.159 0.000 1.184 148 H CB 2.557 32.416 29.762 0.162 0.000 1.643 148 H HN 0.422 nan 8.280 nan 0.000 0.531 149 Y N 2.521 122.977 120.300 0.260 0.000 2.335 149 Y HA 0.092 4.642 4.550 -0.000 0.000 0.331 149 Y C -0.156 175.856 175.900 0.188 0.000 1.094 149 Y CA 0.039 58.251 58.100 0.185 0.000 1.253 149 Y CB 0.462 38.994 38.460 0.119 0.000 1.203 149 Y HN 0.563 nan 8.280 nan 0.000 0.508 150 N N 7.675 126.080 118.700 -0.493 0.000 2.478 150 N HA 0.229 4.969 4.740 -0.000 0.000 0.291 150 N C -2.571 172.606 175.510 -0.555 0.000 1.090 150 N CA -1.713 51.079 53.050 -0.428 0.000 0.911 150 N CB 2.684 40.868 38.487 -0.504 0.000 1.546 150 N HN 0.316 nan 8.380 nan 0.000 0.500 151 P HA -0.030 nan 4.420 nan 0.000 0.222 151 P C 0.790 177.951 177.300 -0.232 0.000 1.153 151 P CA 0.885 63.785 63.100 -0.334 0.000 0.798 151 P CB 0.286 31.859 31.700 -0.212 0.000 0.796 152 Y N -1.183 119.085 120.300 -0.054 0.000 2.516 152 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 152 Y C 1.353 177.346 175.900 0.155 0.000 1.131 152 Y CA 0.038 58.160 58.100 0.036 0.000 1.281 152 Y CB -0.789 37.642 38.460 -0.048 0.000 1.013 152 Y HN -0.130 nan 8.280 nan 0.000 0.554 153 F N 3.780 123.767 119.950 0.061 0.000 2.384 153 F HA 0.385 4.911 4.527 -0.000 0.000 0.338 153 F C -2.272 173.570 175.800 0.070 0.000 1.103 153 F CA -3.614 54.448 58.000 0.103 0.000 1.157 153 F CB 0.720 39.715 39.000 -0.008 0.000 1.167 153 F HN -0.223 nan 8.300 nan 0.000 0.529 154 P HA 0.206 nan 4.420 nan 0.000 0.271 154 P C 0.289 177.435 177.300 -0.258 0.000 1.233 154 P CA 0.836 63.721 63.100 -0.358 0.000 0.764 154 P CB 0.946 32.413 31.700 -0.389 0.000 0.825 155 G N 3.591 112.362 108.800 -0.048 0.000 2.234 155 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.235 155 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.235 155 G C 0.657 175.623 174.900 0.109 0.000 0.997 155 G CA 0.413 45.546 45.100 0.056 0.000 0.623 155 G HN 0.420 nan 8.290 nan 0.000 0.514 156 Q N -2.122 117.735 119.800 0.095 0.000 2.224 156 Q HA -0.214 4.126 4.340 -0.000 0.000 0.189 156 Q C 0.951 176.893 176.000 -0.096 0.000 0.639 156 Q CA 2.467 58.197 55.803 -0.122 0.000 1.436 156 Q CB -2.036 26.493 28.738 -0.349 0.000 1.626 156 Q HN 2.231 nan 8.270 nan 0.000 0.768 157 A N 0.434 123.353 122.820 0.165 0.000 2.412 157 A HA 0.652 4.972 4.320 -0.000 0.000 0.334 157 A C -0.325 177.303 177.584 0.073 0.000 1.419 157 A CA -0.466 51.659 52.037 0.146 0.000 0.930 157 A CB 0.308 19.413 19.000 0.175 0.000 1.149 157 A HN 0.356 nan 8.150 nan 0.000 0.515 158 I N 1.957 122.433 120.570 -0.156 0.000 2.577 158 I HA 0.525 4.695 4.170 -0.000 0.000 0.300 158 I C 1.192 177.186 176.117 -0.204 0.000 0.990 158 I CA -0.290 60.662 61.300 -0.580 0.000 1.283 158 I CB 1.863 39.372 38.000 -0.818 0.000 1.411 158 I HN 0.535 nan 8.210 nan 0.000 0.515 159 G N 6.552 115.219 108.800 -0.222 0.000 3.141 159 G HA2 0.115 4.075 3.960 -0.000 0.000 0.218 159 G HA3 0.115 4.075 3.960 -0.000 0.000 0.218 159 G C 0.259 175.072 174.900 -0.146 0.000 1.170 159 G CA -0.269 44.781 45.100 -0.084 0.000 0.769 159 G HN 0.523 nan 8.290 nan 0.000 0.546 160 M N 1.809 121.286 119.600 -0.206 0.000 2.205 160 M HA 0.708 5.188 4.480 -0.000 0.000 0.344 160 M C -0.044 176.001 176.300 -0.424 0.000 1.085 160 M CA -0.713 54.466 55.300 -0.201 0.000 1.001 160 M CB 1.635 34.213 32.600 -0.036 0.000 1.626 160 M HN 0.023 nan 8.290 nan 0.000 0.442 161 A N 6.321 128.786 122.820 -0.591 0.000 2.425 161 A HA 0.522 4.842 4.320 -0.000 0.000 0.249 161 A C -2.482 174.799 177.584 -0.505 0.000 1.084 161 A CA -1.293 50.290 52.037 -0.756 0.000 0.781 161 A CB -0.645 18.159 19.000 -0.328 0.000 1.019 161 A HN 0.630 nan 8.150 nan 0.000 0.490 162 P HA -0.026 nan 4.420 nan 0.000 0.251 162 P C -1.641 175.526 177.300 -0.222 0.000 1.154 162 P CA -0.391 62.273 63.100 -0.727 0.000 0.805 162 P CB 0.160 31.477 31.700 -0.638 0.000 0.759 163 P HA -0.075 nan 4.420 nan 0.000 0.219 163 P C 0.443 177.676 177.300 -0.112 0.000 1.150 163 P CA 1.329 64.394 63.100 -0.059 0.000 0.814 163 P CB 0.210 31.915 31.700 0.007 0.000 0.787 164 I N -2.808 117.703 120.570 -0.098 0.000 2.785 164 I HA 0.672 4.842 4.170 -0.000 0.000 0.302 164 I C -1.109 174.960 176.117 -0.081 0.000 1.069 164 I CA -1.759 59.420 61.300 -0.202 0.000 1.045 164 I CB 2.212 40.123 38.000 -0.149 0.000 1.236 164 I HN -0.136 nan 8.210 nan 0.000 0.429 165 Y N 0.752 121.019 120.300 -0.055 0.000 2.592 165 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 165 Y C -0.746 175.122 175.900 -0.054 0.000 1.136 165 Y CA -1.384 56.687 58.100 -0.048 0.000 1.042 165 Y CB 0.506 38.937 38.460 -0.049 0.000 1.325 165 Y HN 0.565 nan 8.280 nan 0.000 0.457 166 N N 2.590 121.401 118.700 0.186 0.000 2.181 166 N HA -0.129 4.611 4.740 -0.000 0.000 0.251 166 N C 0.012 175.589 175.510 0.111 0.000 1.234 166 N CA 1.854 54.961 53.050 0.096 0.000 0.835 166 N CB 0.205 38.738 38.487 0.077 0.000 1.082 166 N HN 1.000 nan 8.380 nan 0.000 0.460 167 E N -0.460 119.738 120.200 -0.003 0.000 2.885 167 E HA -0.284 4.066 4.350 -0.000 0.000 0.267 167 E C 0.940 177.519 176.600 -0.035 0.000 1.100 167 E CA 0.270 56.652 56.400 -0.030 0.000 0.779 167 E CB -1.178 28.530 29.700 0.013 0.000 1.383 167 E HN 0.632 nan 8.360 nan 0.000 0.443 168 I N 0.516 121.013 120.570 -0.122 0.000 2.800 168 I HA -0.119 4.051 4.170 -0.000 0.000 0.266 168 I C 0.961 176.939 176.117 -0.232 0.000 1.249 168 I CA 1.099 62.215 61.300 -0.307 0.000 1.458 168 I CB 0.103 37.558 38.000 -0.909 0.000 1.093 168 I HN 0.268 nan 8.210 nan 0.000 0.466 169 L N -2.310 118.775 121.223 -0.229 0.000 2.892 169 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 169 L C -1.777 174.943 176.870 -0.251 0.000 1.058 169 L CA -1.012 53.696 54.840 -0.219 0.000 0.923 169 L CB 1.713 43.620 42.059 -0.255 0.000 1.518 169 L HN -0.193 nan 8.230 nan 0.000 0.402 170 E N 0.517 120.597 120.200 -0.200 0.000 2.210 170 E HA 0.396 4.746 4.350 -0.000 0.000 0.266 170 E C -1.891 174.651 176.600 -0.096 0.000 0.883 170 E CA -0.560 55.740 56.400 -0.167 0.000 0.761 170 E CB 2.504 32.163 29.700 -0.069 0.000 1.156 170 E HN 0.491 nan 8.360 nan 0.000 0.412 171 Y N 1.922 122.207 120.300 -0.025 0.000 2.436 171 Y HA -0.002 4.548 4.550 -0.000 0.000 0.343 171 Y C 1.019 176.910 175.900 -0.016 0.000 1.008 171 Y CA -0.754 57.332 58.100 -0.023 0.000 1.241 171 Y CB 0.481 38.932 38.460 -0.015 0.000 1.153 171 Y HN 0.614 nan 8.280 nan 0.000 0.521 172 D N -0.501 119.987 120.400 0.147 0.000 2.358 172 D HA -0.168 4.472 4.640 -0.000 0.000 0.241 172 D C 0.662 176.995 176.300 0.055 0.000 1.094 172 D CA 0.519 54.565 54.000 0.075 0.000 0.907 172 D CB -0.097 40.734 40.800 0.052 0.000 0.893 172 D HN 0.594 nan 8.370 nan 0.000 0.528 173 D N -0.770 119.669 120.400 0.064 0.000 2.395 173 D HA 0.119 4.759 4.640 -0.000 0.000 0.213 173 D C 1.376 177.699 176.300 0.038 0.000 1.110 173 D CA 0.077 54.090 54.000 0.021 0.000 0.835 173 D CB -0.327 40.457 40.800 -0.027 0.000 0.965 173 D HN 0.202 nan 8.370 nan 0.000 0.505 174 G N 0.570 109.414 108.800 0.072 0.000 2.212 174 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 174 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 174 G C 0.038 174.991 174.900 0.089 0.000 1.062 174 G CA 0.374 45.516 45.100 0.069 0.000 0.815 174 G HN 0.412 nan 8.290 nan 0.000 0.497 175 T N 0.982 115.632 114.554 0.160 0.000 2.875 175 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 175 T C -2.236 172.598 174.700 0.223 0.000 0.995 175 T CA -0.990 61.222 62.100 0.187 0.000 1.060 175 T CB 1.895 70.876 68.868 0.188 0.000 0.967 175 T HN 0.028 nan 8.240 nan 0.000 0.476 176 P HA 0.238 nan 4.420 nan 0.000 0.267 176 P C -0.391 176.966 177.300 0.095 0.000 1.328 176 P CA -0.222 62.934 63.100 0.094 0.000 0.990 176 P CB -0.068 31.675 31.700 0.072 0.000 1.168 177 A N 3.413 126.229 122.820 -0.007 0.000 3.110 177 A HA 0.130 4.450 4.320 -0.000 0.000 0.265 177 A C 1.058 178.600 177.584 -0.070 0.000 1.962 177 A CA 0.036 51.977 52.037 -0.159 0.000 1.493 177 A CB -1.348 17.419 19.000 -0.388 0.000 0.941 177 A HN 0.497 nan 8.150 nan 0.000 0.610 178 T N -2.306 112.259 114.554 0.018 0.000 2.828 178 T HA 0.306 4.656 4.350 -0.000 0.000 0.290 178 T C 1.250 175.965 174.700 0.025 0.000 1.019 178 T CA -0.076 62.042 62.100 0.031 0.000 1.031 178 T CB 0.690 69.593 68.868 0.059 0.000 1.001 178 T HN 0.437 nan 8.240 nan 0.000 0.531 179 M N 1.447 121.063 119.600 0.026 0.000 2.086 179 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 179 M C 2.393 178.700 176.300 0.011 0.000 1.067 179 M CA 2.524 57.829 55.300 0.008 0.000 1.116 179 M CB -0.607 32.005 32.600 0.019 0.000 1.348 179 M HN 0.919 nan 8.290 nan 0.000 0.407 180 S N -0.311 115.414 115.700 0.041 0.000 2.399 180 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 180 S C 1.750 176.472 174.600 0.203 0.000 1.022 180 S CA 1.465 59.719 58.200 0.089 0.000 0.983 180 S CB -0.629 62.670 63.200 0.165 0.000 0.803 180 S HN 0.656 nan 8.310 nan 0.000 0.480 181 Q N 1.662 121.562 119.800 0.168 0.000 2.050 181 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 181 Q C 1.893 178.046 176.000 0.256 0.000 0.980 181 Q CA 1.875 57.801 55.803 0.206 0.000 0.840 181 Q CB -0.707 28.155 28.738 0.207 0.000 0.898 181 Q HN 0.705 nan 8.270 nan 0.000 0.424 182 I N 0.262 120.957 120.570 0.208 0.000 2.076 182 I HA -0.334 3.836 4.170 -0.000 0.000 0.237 182 I C 2.290 178.529 176.117 0.202 0.000 1.059 182 I CA 1.170 62.596 61.300 0.210 0.000 1.317 182 I CB -0.747 37.279 38.000 0.044 0.000 1.037 182 I HN 0.383 nan 8.210 nan 0.000 0.398 183 A N 0.671 123.568 122.820 0.128 0.000 1.903 183 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 183 A C 2.400 180.252 177.584 0.447 0.000 1.191 183 A CA 2.241 54.360 52.037 0.136 0.000 0.638 183 A CB -0.727 18.102 19.000 -0.285 0.000 0.823 183 A HN 0.354 nan 8.150 nan 0.000 0.451 184 K N -0.424 120.329 120.400 0.588 0.000 2.009 184 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 184 K C 1.535 178.365 176.600 0.383 0.000 1.049 184 K CA 2.128 58.694 56.287 0.465 0.000 0.929 184 K CB -0.556 32.078 32.500 0.224 0.000 0.714 184 K HN 0.463 nan 8.250 nan 0.000 0.440 185 D N 0.556 121.122 120.400 0.277 0.000 2.104 185 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 185 D C 1.927 178.369 176.300 0.237 0.000 0.994 185 D CA 0.924 55.046 54.000 0.203 0.000 0.830 185 D CB -0.379 40.481 40.800 0.100 0.000 0.959 185 D HN 0.065 nan 8.370 nan 0.000 0.452 186 V N 0.378 120.442 119.914 0.249 0.000 2.358 186 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 186 V C 2.440 178.713 176.094 0.299 0.000 1.047 186 V CA 1.487 63.947 62.300 0.266 0.000 1.035 186 V CB -0.321 31.628 31.823 0.209 0.000 0.658 186 V HN 0.273 nan 8.190 nan 0.000 0.452 187 C N -0.393 119.076 119.300 0.282 0.000 2.425 187 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 187 C C 2.806 177.836 174.990 0.065 0.000 1.280 187 C CA 1.790 60.915 59.018 0.179 0.000 1.744 187 C CB -1.382 26.527 27.740 0.281 0.000 1.989 187 C HN 0.663 nan 8.230 nan 0.000 0.491 188 T N 0.640 115.311 114.554 0.195 0.000 2.788 188 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 188 T C 1.437 176.185 174.700 0.080 0.000 1.044 188 T CA 1.567 63.746 62.100 0.131 0.000 1.139 188 T CB -0.373 68.644 68.868 0.247 0.000 0.867 188 T HN 0.581 nan 8.240 nan 0.000 0.454 189 F N 1.845 121.814 119.950 0.032 0.000 2.113 189 F HA 0.028 4.555 4.527 -0.000 0.000 0.297 189 F C 1.900 177.752 175.800 0.087 0.000 1.103 189 F CA 1.027 59.066 58.000 0.065 0.000 1.248 189 F CB -0.592 38.473 39.000 0.108 0.000 0.999 189 F HN 0.030 nan 8.300 nan 0.000 0.475 190 L N 0.187 121.388 121.223 -0.036 0.000 2.081 190 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 190 L C 2.632 179.336 176.870 -0.277 0.000 1.080 190 L CA 1.636 56.347 54.840 -0.216 0.000 0.754 190 L CB -0.803 41.218 42.059 -0.063 0.000 0.893 190 L HN 0.178 nan 8.230 nan 0.000 0.433 191 R N 0.038 120.387 120.500 -0.251 0.000 2.070 191 R HA -0.248 4.092 4.340 -0.000 0.000 0.233 191 R C 2.062 178.187 176.300 -0.292 0.000 1.137 191 R CA 1.948 57.859 56.100 -0.315 0.000 0.945 191 R CB -1.193 28.808 30.300 -0.498 0.000 0.845 191 R HN 0.428 nan 8.270 nan 0.000 0.430 192 W N 0.852 121.876 121.300 -0.460 0.000 2.333 192 W HA -0.114 4.546 4.660 -0.000 0.000 0.316 192 W C 2.047 178.303 176.519 -0.438 0.000 1.215 192 W CA 2.657 59.756 57.345 -0.410 0.000 1.278 192 W CB -0.761 28.479 29.460 -0.366 0.000 1.154 192 W HN 0.230 nan 8.180 nan 0.000 0.486 193 A N 0.627 123.165 122.820 -0.470 0.000 2.032 193 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 193 A C 2.042 179.190 177.584 -0.728 0.000 1.165 193 A CA 2.501 54.098 52.037 -0.734 0.000 0.645 193 A CB -1.432 17.160 19.000 -0.680 0.000 0.807 193 A HN 0.491 nan 8.150 nan 0.000 0.453 194 A N -0.225 122.251 122.820 -0.574 0.000 1.970 194 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 194 A C 0.858 178.162 177.584 -0.467 0.000 1.170 194 A CA 1.208 52.922 52.037 -0.538 0.000 0.645 194 A CB -0.144 18.670 19.000 -0.310 0.000 0.816 194 A HN 0.728 nan 8.150 nan 0.000 0.447 195 E N -2.198 117.746 120.200 -0.426 0.000 2.934 195 E HA 0.272 4.622 4.350 -0.000 0.000 0.343 195 E C -2.640 173.759 176.600 -0.335 0.000 1.148 195 E CA -1.600 54.615 56.400 -0.308 0.000 0.803 195 E CB 0.654 30.270 29.700 -0.140 0.000 1.541 195 E HN 0.009 nan 8.360 nan 0.000 0.380 196 P HA -0.299 nan 4.420 nan 0.000 0.217 196 P C 1.328 178.531 177.300 -0.162 0.000 1.148 196 P CA 1.473 64.204 63.100 -0.615 0.000 0.834 196 P CB 0.172 31.451 31.700 -0.703 0.000 0.783 197 E N -0.756 119.370 120.200 -0.123 0.000 2.265 197 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 197 E C 1.758 178.372 176.600 0.024 0.000 0.996 197 E CA 0.959 57.338 56.400 -0.036 0.000 0.832 197 E CB -1.419 28.248 29.700 -0.056 0.000 0.756 197 E HN 0.406 nan 8.360 nan 0.000 0.491 198 H N 2.173 121.208 119.070 -0.059 0.000 2.277 198 H HA -0.248 4.308 4.556 -0.000 0.000 0.281 198 H C 0.987 176.333 175.328 0.031 0.000 1.125 198 H CA 2.896 58.933 56.048 -0.019 0.000 1.165 198 H CB -0.156 29.593 29.762 -0.023 0.000 1.364 198 H HN 0.223 nan 8.280 nan 0.000 0.489 199 D N -0.018 120.531 120.400 0.248 0.000 2.084 199 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 199 D C 2.508 178.840 176.300 0.054 0.000 0.990 199 D CA 1.449 55.559 54.000 0.183 0.000 0.826 199 D CB -0.601 40.359 40.800 0.265 0.000 0.971 199 D HN 0.566 nan 8.370 nan 0.000 0.453 200 Q N 0.436 120.269 119.800 0.056 0.000 2.135 200 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 200 Q C 2.209 178.201 176.000 -0.014 0.000 0.981 200 Q CA 1.134 56.950 55.803 0.022 0.000 0.856 200 Q CB 0.084 28.837 28.738 0.025 0.000 0.902 200 Q HN 0.099 nan 8.270 nan 0.000 0.425 201 R N 0.504 120.979 120.500 -0.041 0.000 2.083 201 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 201 R C 2.022 178.274 176.300 -0.080 0.000 1.137 201 R CA 1.849 57.907 56.100 -0.069 0.000 0.951 201 R CB -0.024 30.215 30.300 -0.102 0.000 0.851 201 R HN 0.253 nan 8.270 nan 0.000 0.434 202 K N -0.128 120.203 120.400 -0.114 0.000 2.057 202 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 202 K C 2.253 178.828 176.600 -0.041 0.000 1.050 202 K CA 1.114 57.345 56.287 -0.093 0.000 0.935 202 K CB -0.251 32.174 32.500 -0.125 0.000 0.715 202 K HN 0.149 nan 8.250 nan 0.000 0.439 203 R N 1.050 121.537 120.500 -0.022 0.000 2.127 203 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 203 R C 2.143 178.437 176.300 -0.010 0.000 1.134 203 R CA 1.312 57.408 56.100 -0.007 0.000 0.975 203 R CB -0.056 30.247 30.300 0.005 0.000 0.865 203 R HN 0.182 nan 8.270 nan 0.000 0.447 204 M N -0.623 118.967 119.600 -0.017 0.000 2.200 204 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 204 M C 2.245 178.534 176.300 -0.018 0.000 1.066 204 M CA 1.626 56.916 55.300 -0.016 0.000 1.127 204 M CB -0.259 32.330 32.600 -0.019 0.000 1.379 204 M HN 0.400 nan 8.290 nan 0.000 0.420 205 G N 0.556 109.340 108.800 -0.025 0.000 2.442 205 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 205 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 205 G C 1.380 176.271 174.900 -0.016 0.000 1.141 205 G CA 0.721 45.807 45.100 -0.024 0.000 0.763 205 G HN 0.339 nan 8.290 nan 0.000 0.554 206 L N 0.630 121.845 121.223 -0.013 0.000 1.976 206 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 206 L C 2.762 179.628 176.870 -0.006 0.000 1.071 206 L CA 2.103 56.938 54.840 -0.008 0.000 0.746 206 L CB -0.613 41.443 42.059 -0.005 0.000 0.890 206 L HN 0.130 nan 8.230 nan 0.000 0.432 207 K N -0.941 119.455 120.400 -0.006 0.000 2.074 207 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 207 K C 2.129 178.726 176.600 -0.005 0.000 1.048 207 K CA 1.832 58.116 56.287 -0.005 0.000 0.926 207 K CB -0.456 32.042 32.500 -0.004 0.000 0.713 207 K HN 0.399 nan 8.250 nan 0.000 0.444 208 M N 1.397 120.993 119.600 -0.007 0.000 2.086 208 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 208 M C 1.959 178.255 176.300 -0.006 0.000 1.067 208 M CA 1.652 56.947 55.300 -0.007 0.000 1.116 208 M CB -0.478 32.115 32.600 -0.011 0.000 1.348 208 M HN 0.162 nan 8.290 nan 0.000 0.407 209 L N 0.139 121.357 121.223 -0.007 0.000 1.989 209 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 209 L C 2.571 179.438 176.870 -0.005 0.000 1.071 209 L CA 1.260 56.096 54.840 -0.007 0.000 0.749 209 L CB -0.842 41.212 42.059 -0.007 0.000 0.890 209 L HN 0.334 nan 8.230 nan 0.000 0.431 210 L N -0.653 120.567 121.223 -0.004 0.000 1.971 210 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 210 L C 2.591 179.461 176.870 -0.001 0.000 1.072 210 L CA 1.310 56.149 54.840 -0.002 0.000 0.758 210 L CB -0.602 41.456 42.059 -0.002 0.000 0.889 210 L HN 0.247 nan 8.230 nan 0.000 0.433 211 I N -0.522 120.048 120.570 -0.000 0.000 2.208 211 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 211 I C 2.850 178.970 176.117 0.005 0.000 1.097 211 I CA 1.658 62.960 61.300 0.002 0.000 1.363 211 I CB -1.067 36.934 38.000 0.002 0.000 1.051 211 I HN 0.303 nan 8.210 nan 0.000 0.413 212 S N 0.479 116.180 115.700 0.002 0.000 2.370 212 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 212 S C 2.217 176.820 174.600 0.004 0.000 1.033 212 S CA 1.595 59.797 58.200 0.003 0.000 1.011 212 S CB -0.132 63.067 63.200 -0.002 0.000 0.852 212 S HN 0.493 nan 8.310 nan 0.000 0.457 213 A N 1.539 124.360 122.820 0.001 0.000 1.858 213 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 213 A C 2.182 179.771 177.584 0.009 0.000 1.190 213 A CA 1.744 53.782 52.037 0.001 0.000 0.617 213 A CB -1.123 17.875 19.000 -0.003 0.000 0.827 213 A HN 0.589 nan 8.150 nan 0.000 0.443 214 L N -0.897 120.331 121.223 0.009 0.000 1.989 214 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 214 L C 2.252 179.137 176.870 0.024 0.000 1.071 214 L CA 2.166 57.014 54.840 0.013 0.000 0.749 214 L CB -0.661 41.402 42.059 0.007 0.000 0.890 214 L HN 0.303 nan 8.230 nan 0.000 0.431 215 L N -0.812 120.426 121.223 0.024 0.000 2.056 215 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 215 L C 2.434 179.334 176.870 0.051 0.000 1.078 215 L CA 2.316 57.177 54.840 0.035 0.000 0.749 215 L CB -1.048 41.027 42.059 0.027 0.000 0.901 215 L HN 0.361 nan 8.230 nan 0.000 0.433 216 T N -1.155 113.425 114.554 0.044 0.000 2.746 216 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 216 T C 1.984 176.742 174.700 0.097 0.000 1.039 216 T CA 1.524 63.658 62.100 0.056 0.000 1.142 216 T CB -0.196 68.686 68.868 0.023 0.000 0.866 216 T HN 0.387 nan 8.240 nan 0.000 0.444 217 S N 1.644 117.392 115.700 0.081 0.000 2.344 217 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 217 S C 2.077 176.782 174.600 0.175 0.000 1.033 217 S CA 1.011 59.282 58.200 0.118 0.000 1.017 217 S CB -0.707 62.533 63.200 0.066 0.000 0.941 217 S HN 0.343 nan 8.310 nan 0.000 0.430 218 L N 1.115 122.410 121.223 0.119 0.000 2.021 218 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 218 L C 2.404 179.381 176.870 0.179 0.000 1.074 218 L CA 1.368 56.286 54.840 0.130 0.000 0.760 218 L CB -0.704 41.400 42.059 0.075 0.000 0.889 218 L HN 0.285 nan 8.230 nan 0.000 0.433 219 L N -1.944 119.367 121.223 0.146 0.000 2.201 219 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 219 L C 2.513 179.477 176.870 0.157 0.000 1.105 219 L CA 1.079 55.998 54.840 0.133 0.000 0.775 219 L CB -0.492 41.629 42.059 0.103 0.000 0.913 219 L HN 0.242 nan 8.230 nan 0.000 0.440 220 Y N -0.655 119.691 120.300 0.077 0.000 2.163 220 Y HA -0.380 4.170 4.550 -0.000 0.000 0.288 220 Y C 2.716 178.669 175.900 0.089 0.000 1.136 220 Y CA 1.762 59.898 58.100 0.061 0.000 1.147 220 Y CB -0.277 38.215 38.460 0.054 0.000 0.987 220 Y HN 0.128 nan 8.280 nan 0.000 0.509 221 Y N 0.642 120.943 120.300 0.002 0.000 2.114 221 Y HA -0.380 4.170 4.550 -0.000 0.000 0.282 221 Y C 2.228 178.101 175.900 -0.044 0.000 1.165 221 Y CA 2.282 60.352 58.100 -0.050 0.000 1.148 221 Y CB -0.589 37.886 38.460 0.024 0.000 0.972 221 Y HN 0.177 nan 8.280 nan 0.000 0.504 222 M N -0.060 119.503 119.600 -0.063 0.000 2.159 222 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 222 M C 2.340 178.605 176.300 -0.058 0.000 1.063 222 M CA 1.730 56.977 55.300 -0.088 0.000 1.110 222 M CB -0.389 32.240 32.600 0.049 0.000 1.374 222 M HN 0.104 nan 8.290 nan 0.000 0.411 223 K N 0.876 121.239 120.400 -0.061 0.000 2.026 223 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 223 K C 1.978 178.575 176.600 -0.005 0.000 1.048 223 K CA 1.527 57.815 56.287 0.001 0.000 0.929 223 K CB -0.181 32.265 32.500 -0.091 0.000 0.713 223 K HN 0.232 nan 8.250 nan 0.000 0.439 224 R N -0.125 120.217 120.500 -0.263 0.000 2.073 224 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 224 R C 2.394 178.604 176.300 -0.151 0.000 1.134 224 R CA 1.797 57.741 56.100 -0.259 0.000 0.952 224 R CB -1.251 28.778 30.300 -0.452 0.000 0.850 224 R HN 0.531 nan 8.270 nan 0.000 0.433 225 H N 1.342 120.184 119.070 -0.381 0.000 2.352 225 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 225 H C 1.817 177.053 175.328 -0.154 0.000 1.097 225 H CA 1.859 57.700 56.048 -0.346 0.000 1.311 225 H CB 0.266 29.719 29.762 -0.515 0.000 1.377 225 H HN -0.098 nan 8.280 nan 0.000 0.504 226 K N -0.282 120.079 120.400 -0.064 0.000 2.031 226 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 226 K C 2.097 178.601 176.600 -0.161 0.000 1.049 226 K CA 1.184 57.402 56.287 -0.116 0.000 0.939 226 K CB -0.713 31.772 32.500 -0.025 0.000 0.717 226 K HN 0.431 nan 8.250 nan 0.000 0.438 227 W N 2.264 123.475 121.300 -0.149 0.000 2.465 227 W HA -0.140 4.520 4.660 -0.000 0.000 0.268 227 W C 2.384 178.824 176.519 -0.132 0.000 1.242 227 W CA 1.485 58.756 57.345 -0.123 0.000 1.248 227 W CB -0.722 28.673 29.460 -0.108 0.000 1.118 227 W HN 0.190 nan 8.180 nan 0.000 0.587 228 S N -0.129 115.573 115.700 0.003 0.000 2.400 228 S HA -0.292 4.178 4.470 -0.000 0.000 0.234 228 S C 1.792 176.355 174.600 -0.061 0.000 1.049 228 S CA 1.898 60.068 58.200 -0.050 0.000 1.039 228 S CB -1.218 61.899 63.200 -0.138 0.000 0.856 228 S HN 0.111 nan 8.310 nan 0.000 0.465 229 V N 1.739 121.583 119.914 -0.117 0.000 2.392 229 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 229 V C 2.464 178.506 176.094 -0.086 0.000 1.059 229 V CA 2.006 64.234 62.300 -0.118 0.000 1.051 229 V CB -0.736 30.988 31.823 -0.165 0.000 0.658 229 V HN 0.530 nan 8.190 nan 0.000 0.455 230 L N -1.453 119.724 121.223 -0.075 0.000 2.298 230 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 230 L C 2.526 179.420 176.870 0.041 0.000 1.084 230 L CA 0.548 55.369 54.840 -0.033 0.000 0.816 230 L CB -0.510 41.513 42.059 -0.059 0.000 0.967 230 L HN 0.126 nan 8.230 nan 0.000 0.460 231 K N 0.582 121.029 120.400 0.078 0.000 2.097 231 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 231 K C 2.200 178.821 176.600 0.034 0.000 1.049 231 K CA 1.782 58.114 56.287 0.076 0.000 0.933 231 K CB -0.193 32.355 32.500 0.080 0.000 0.717 231 K HN 0.394 nan 8.250 nan 0.000 0.442 232 S N -0.067 115.641 115.700 0.013 0.000 2.517 232 S HA 0.036 4.506 4.470 -0.000 0.000 0.214 232 S C 0.949 175.548 174.600 -0.001 0.000 0.991 232 S CA -0.415 57.787 58.200 0.004 0.000 0.906 232 S CB 0.092 63.288 63.200 -0.007 0.000 0.789 232 S HN 0.161 nan 8.310 nan 0.000 0.513 233 R N 2.353 122.850 120.500 -0.006 0.000 2.538 233 R HA -0.014 4.326 4.340 -0.000 0.000 0.273 233 R C -0.889 175.410 176.300 -0.001 0.000 0.967 233 R CA 0.803 56.897 56.100 -0.010 0.000 1.101 233 R CB 0.242 30.532 30.300 -0.017 0.000 0.908 233 R HN 0.342 nan 8.270 nan 0.000 0.411 234 K N 6.036 126.435 120.400 -0.002 0.000 2.345 234 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 234 K C -0.443 176.161 176.600 0.007 0.000 0.934 234 K CA -0.703 55.587 56.287 0.004 0.000 0.801 234 K CB 2.027 34.529 32.500 0.005 0.000 1.137 234 K HN 0.576 nan 8.250 nan 0.000 0.424 235 M N -0.187 119.421 119.600 0.013 0.000 2.644 235 M HA 0.864 5.344 4.480 -0.000 0.000 0.304 235 M C -1.404 174.917 176.300 0.035 0.000 1.215 235 M CA -0.921 54.391 55.300 0.020 0.000 0.871 235 M CB 2.434 35.043 32.600 0.016 0.000 1.740 235 M HN 0.597 nan 8.290 nan 0.000 0.464 236 A N 1.352 124.204 122.820 0.052 0.000 2.549 236 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 236 A C -2.390 175.281 177.584 0.145 0.000 1.061 236 A CA -0.518 51.566 52.037 0.078 0.000 0.690 236 A CB 1.582 20.611 19.000 0.048 0.000 1.287 236 A HN 0.864 nan 8.150 nan 0.000 0.402 237 Y N 2.192 122.490 120.300 -0.003 0.000 2.369 237 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 237 Y C 0.099 175.997 175.900 -0.003 0.000 0.961 237 Y CA -1.096 57.002 58.100 -0.003 0.000 1.186 237 Y CB 0.892 39.351 38.460 -0.002 0.000 1.139 237 Y HN 0.598 nan 8.280 nan 0.000 0.494 238 R N 7.622 128.060 120.500 -0.103 0.000 3.057 238 R HA 0.267 4.607 4.340 -0.000 0.000 0.291 238 R C -2.389 173.742 176.300 -0.282 0.000 1.394 238 R CA -1.528 54.444 56.100 -0.214 0.000 1.630 238 R CB 0.260 30.514 30.300 -0.075 0.000 1.268 238 R HN 0.580 nan 8.270 nan 0.000 0.621 239 P HA 0.139 nan 4.420 nan 0.000 0.270 239 P C -2.096 175.096 177.300 -0.179 0.000 1.223 239 P CA -0.926 61.971 63.100 -0.338 0.000 0.785 239 P CB 0.698 32.114 31.700 -0.473 0.000 0.923 240 P HA -0.124 nan 4.420 nan 0.000 0.215 240 P C 0.171 177.430 177.300 -0.068 0.000 1.153 240 P CA 0.913 63.976 63.100 -0.061 0.000 0.853 240 P CB -0.092 31.588 31.700 -0.033 0.000 0.788 241 K N 0.000 120.356 120.400 -0.073 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 241 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543