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 3l74_1_D 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 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 E N 0.948 121.145 120.200 -0.005 0.000 2.437 2 E HA 0.361 4.711 4.350 0.000 0.000 0.195 2 E C -0.008 176.581 176.600 -0.018 0.000 1.029 2 E CA -0.253 56.141 56.400 -0.010 0.000 0.948 2 E CB 0.578 30.272 29.700 -0.010 0.000 1.082 2 E HN 0.339 nan 8.360 nan 0.000 0.456 3 L N 2.642 123.854 121.223 -0.018 0.000 2.326 3 L HA 0.289 4.629 4.340 0.000 0.000 0.278 3 L C 0.356 177.202 176.870 -0.040 0.000 1.092 3 L CA -0.070 54.749 54.840 -0.034 0.000 0.810 3 L CB 0.526 42.572 42.059 -0.022 0.000 1.153 3 L HN 0.149 nan 8.230 nan 0.000 0.439 4 E N 3.253 123.404 120.200 -0.083 0.000 2.366 4 E HA 0.522 4.872 4.350 0.000 0.000 0.278 4 E C -1.543 174.943 176.600 -0.190 0.000 0.923 4 E CA -1.051 55.300 56.400 -0.082 0.000 0.761 4 E CB 2.582 32.282 29.700 0.000 0.000 1.231 4 E HN 0.290 nan 8.360 nan 0.000 0.443 5 L N 1.939 123.096 121.223 -0.110 0.000 2.287 5 L HA 0.408 4.748 4.340 0.000 0.000 0.287 5 L C -1.291 175.664 176.870 0.142 0.000 1.022 5 L CA -0.187 54.578 54.840 -0.125 0.000 0.814 5 L CB 0.839 42.742 42.059 -0.260 0.000 1.217 5 L HN 0.620 nan 8.230 nan 0.000 0.420 6 H N 5.347 124.516 119.070 0.164 0.000 2.473 6 H HA 0.418 4.974 4.556 0.000 0.000 0.327 6 H C -2.058 173.504 175.328 0.390 0.000 1.105 6 H CA -2.092 54.109 56.048 0.256 0.000 1.280 6 H CB 0.864 30.710 29.762 0.140 0.000 1.450 6 H HN 0.569 nan 8.280 nan 0.000 0.492 7 P HA 0.012 nan 4.420 nan 0.000 0.269 7 P C -2.428 175.048 177.300 0.294 0.000 1.209 7 P CA -1.024 62.320 63.100 0.406 0.000 0.776 7 P CB 0.595 32.469 31.700 0.290 0.000 0.876 8 P HA 0.222 nan 4.420 nan 0.000 0.277 8 P C -0.897 176.400 177.300 -0.004 0.000 1.271 8 P CA -0.501 62.603 63.100 0.007 0.000 0.795 8 P CB 0.568 32.146 31.700 -0.204 0.000 1.101 9 A N 0.949 123.720 122.820 -0.081 0.000 2.280 9 A HA 0.495 4.815 4.320 0.000 0.000 0.320 9 A C -0.395 177.107 177.584 -0.138 0.000 1.366 9 A CA -0.545 51.508 52.037 0.027 0.000 0.938 9 A CB -0.942 18.090 19.000 0.055 0.000 1.157 9 A HN 0.311 nan 8.150 nan 0.000 0.536 10 F N 3.569 123.469 119.950 -0.084 0.000 2.399 10 F HA 0.349 4.876 4.527 0.000 0.000 0.342 10 F C -1.282 174.222 175.800 -0.493 0.000 1.106 10 F CA -1.843 55.894 58.000 -0.439 0.000 1.196 10 F CB 0.821 39.253 39.000 -0.947 0.000 1.163 10 F HN 0.432 nan 8.300 nan 0.000 0.547 11 P HA -0.034 nan 4.420 nan 0.000 0.231 11 P C -1.021 176.140 177.300 -0.233 0.000 1.756 11 P CA -0.238 62.756 63.100 -0.178 0.000 0.990 11 P CB -0.615 31.006 31.700 -0.130 0.000 1.973 12 W N 1.321 122.532 121.300 -0.148 0.000 2.314 12 W HA -0.018 4.642 4.660 0.000 0.000 0.339 12 W C 1.887 178.226 176.519 -0.301 0.000 1.293 12 W CA 0.261 57.408 57.345 -0.331 0.000 1.288 12 W CB -0.350 28.683 29.460 -0.711 0.000 1.186 12 W HN 0.261 nan 8.180 nan 0.000 0.566 13 S N 0.941 116.643 115.700 0.004 0.000 2.595 13 S HA -0.186 4.284 4.470 0.000 0.000 0.235 13 S C 1.002 175.669 174.600 0.112 0.000 0.974 13 S CA 1.183 59.416 58.200 0.055 0.000 0.942 13 S CB -0.793 62.463 63.200 0.093 0.000 0.766 13 S HN 0.708 nan 8.310 nan 0.000 0.536 14 H N -2.044 117.146 119.070 0.200 0.000 2.674 14 H HA 0.432 4.988 4.556 0.000 0.000 0.274 14 H C 1.470 176.928 175.328 0.216 0.000 1.121 14 H CA 0.158 56.309 56.048 0.172 0.000 1.132 14 H CB -0.348 29.420 29.762 0.010 0.000 1.606 14 H HN 0.404 nan 8.280 nan 0.000 0.558 15 G N 1.202 110.037 108.800 0.058 0.000 2.430 15 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 15 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 15 G C 1.022 176.003 174.900 0.135 0.000 1.146 15 G CA 0.300 45.475 45.100 0.125 0.000 0.793 15 G HN 0.493 nan 8.290 nan 0.000 0.537 16 G N 0.806 109.675 108.800 0.115 0.000 2.491 16 G HA2 0.351 4.311 3.960 0.000 0.000 0.238 16 G HA3 0.351 4.311 3.960 0.000 0.000 0.238 16 G C -0.595 174.359 174.900 0.089 0.000 1.277 16 G CA -0.368 44.785 45.100 0.089 0.000 0.851 16 G HN 0.063 nan 8.290 nan 0.000 0.573 17 P HA -0.077 nan 4.420 nan 0.000 0.221 17 P C 1.058 178.374 177.300 0.026 0.000 1.145 17 P CA 1.020 64.140 63.100 0.034 0.000 0.795 17 P CB 0.263 31.976 31.700 0.021 0.000 0.775 18 L N -1.250 119.999 121.223 0.043 0.000 2.959 18 L HA 0.200 4.541 4.340 0.000 0.000 0.259 18 L C 0.221 177.136 176.870 0.076 0.000 1.185 18 L CA -0.050 54.815 54.840 0.042 0.000 0.998 18 L CB 0.272 42.350 42.059 0.032 0.000 1.337 18 L HN -0.210 nan 8.230 nan 0.000 0.555 19 S N 1.295 117.065 115.700 0.116 0.000 2.430 19 S HA 0.601 5.071 4.470 0.000 0.000 0.289 19 S C 0.553 175.319 174.600 0.278 0.000 1.143 19 S CA -0.566 57.735 58.200 0.167 0.000 1.067 19 S CB 1.637 64.936 63.200 0.165 0.000 0.964 19 S HN 0.276 nan 8.310 nan 0.000 0.485 20 A N 3.685 126.651 122.820 0.245 0.000 2.292 20 A HA 0.596 4.916 4.320 0.000 0.000 0.265 20 A C 0.209 177.986 177.584 0.320 0.000 1.133 20 A CA -0.552 51.677 52.037 0.319 0.000 0.807 20 A CB 0.075 19.210 19.000 0.224 0.000 1.102 20 A HN 0.808 nan 8.150 nan 0.000 0.502 21 L N 0.343 121.726 121.223 0.266 0.000 2.418 21 L HA 0.183 4.523 4.340 0.000 0.000 0.265 21 L C 0.390 177.405 176.870 0.242 0.000 1.143 21 L CA -0.359 54.548 54.840 0.111 0.000 0.809 21 L CB 0.581 42.553 42.059 -0.144 0.000 1.124 21 L HN 0.692 nan 8.230 nan 0.000 0.456 22 D N 1.138 121.648 120.400 0.184 0.000 2.365 22 D HA 0.026 4.666 4.640 0.000 0.000 0.237 22 D C 1.038 177.417 176.300 0.131 0.000 1.190 22 D CA -0.015 54.088 54.000 0.172 0.000 0.867 22 D CB 0.545 41.425 40.800 0.132 0.000 1.050 22 D HN 0.500 nan 8.370 nan 0.000 0.491 23 H N 1.743 120.797 119.070 -0.026 0.000 2.457 23 H HA -0.073 4.483 4.556 0.000 0.000 0.294 23 H C 1.673 176.949 175.328 -0.086 0.000 1.064 23 H CA 0.586 56.587 56.048 -0.078 0.000 1.330 23 H CB 0.619 30.324 29.762 -0.095 0.000 1.395 23 H HN 0.334 nan 8.280 nan 0.000 0.541 24 S N 0.066 115.792 115.700 0.045 0.000 2.368 24 S HA -0.162 4.308 4.470 0.000 0.000 0.225 24 S C 2.374 176.936 174.600 -0.063 0.000 1.030 24 S CA 1.120 59.301 58.200 -0.032 0.000 0.999 24 S CB -0.163 63.015 63.200 -0.036 0.000 0.844 24 S HN 0.340 nan 8.310 nan 0.000 0.459 25 S N 0.767 116.452 115.700 -0.025 0.000 2.382 25 S HA -0.073 4.397 4.470 0.000 0.000 0.228 25 S C 1.867 176.473 174.600 0.010 0.000 1.027 25 S CA 1.098 59.289 58.200 -0.014 0.000 0.991 25 S CB -0.302 62.933 63.200 0.058 0.000 0.823 25 S HN 0.310 nan 8.310 nan 0.000 0.469 26 V N 1.940 121.847 119.914 -0.011 0.000 2.427 26 V HA -0.083 4.037 4.120 0.000 0.000 0.248 26 V C 2.584 178.702 176.094 0.040 0.000 1.051 26 V CA 1.996 64.307 62.300 0.019 0.000 1.048 26 V CB -0.744 30.942 31.823 -0.228 0.000 0.666 26 V HN 0.459 nan 8.190 nan 0.000 0.456 27 R N 0.134 120.607 120.500 -0.046 0.000 2.070 27 R HA -0.144 4.196 4.340 0.000 0.000 0.233 27 R C 2.598 178.918 176.300 0.034 0.000 1.137 27 R CA 1.600 57.686 56.100 -0.023 0.000 0.945 27 R CB -0.219 29.995 30.300 -0.143 0.000 0.845 27 R HN 0.372 nan 8.270 nan 0.000 0.430 28 R N -0.497 119.961 120.500 -0.069 0.000 2.083 28 R HA -0.116 4.224 4.340 0.000 0.000 0.237 28 R C 2.382 178.699 176.300 0.028 0.000 1.137 28 R CA 1.558 57.585 56.100 -0.121 0.000 0.951 28 R CB -0.760 29.223 30.300 -0.529 0.000 0.851 28 R HN 0.462 nan 8.270 nan 0.000 0.434 29 G N 0.790 109.611 108.800 0.035 0.000 2.503 29 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 29 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 29 G C 1.235 175.965 174.900 -0.283 0.000 1.131 29 G CA 0.812 45.956 45.100 0.074 0.000 0.756 29 G HN 0.346 nan 8.290 nan 0.000 0.572 30 F N 1.123 120.657 119.950 -0.693 0.000 2.134 30 F HA -0.084 4.443 4.527 0.000 0.000 0.299 30 F C 2.685 178.221 175.800 -0.440 0.000 1.097 30 F CA 2.102 59.429 58.000 -1.121 0.000 1.264 30 F CB -0.402 38.235 39.000 -0.605 0.000 1.001 30 F HN 0.277 nan 8.300 nan 0.000 0.479 31 Q N 0.034 119.610 119.800 -0.374 0.000 2.124 31 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 31 Q C 2.177 177.977 176.000 -0.334 0.000 0.977 31 Q CA 2.107 57.703 55.803 -0.345 0.000 0.850 31 Q CB -0.194 28.542 28.738 -0.003 0.000 0.901 31 Q HN 0.407 nan 8.270 nan 0.000 0.429 32 V N 0.295 120.098 119.914 -0.185 0.000 2.343 32 V HA -0.259 3.861 4.120 0.000 0.000 0.247 32 V C 1.976 177.950 176.094 -0.200 0.000 1.051 32 V CA 1.965 64.181 62.300 -0.139 0.000 1.036 32 V CB -0.829 30.995 31.823 0.001 0.000 0.654 32 V HN 0.488 nan 8.190 nan 0.000 0.451 33 Y N 1.521 121.624 120.300 -0.328 0.000 2.163 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 33 Y C 2.629 178.326 175.900 -0.339 0.000 1.136 33 Y CA 2.293 60.247 58.100 -0.243 0.000 1.147 33 Y CB -0.338 38.018 38.460 -0.174 0.000 0.987 33 Y HN 0.189 nan 8.280 nan 0.000 0.509 34 K N -0.017 119.893 120.400 -0.818 0.000 2.026 34 K HA -0.233 4.087 4.320 0.000 0.000 0.208 34 K C 1.991 178.264 176.600 -0.545 0.000 1.048 34 K CA 2.174 57.978 56.287 -0.805 0.000 0.929 34 K CB -0.244 31.697 32.500 -0.931 0.000 0.713 34 K HN 0.500 nan 8.250 nan 0.000 0.439 35 Q N -0.474 119.069 119.800 -0.429 0.000 2.389 35 Q HA -0.006 4.334 4.340 0.000 0.000 0.204 35 Q C 1.573 177.413 176.000 -0.267 0.000 0.944 35 Q CA 0.622 56.246 55.803 -0.298 0.000 0.908 35 Q CB 0.777 29.370 28.738 -0.242 0.000 1.002 35 Q HN 0.182 nan 8.270 nan 0.000 0.493 36 V N -1.599 118.142 119.914 -0.288 0.000 3.134 36 V HA -0.109 4.011 4.120 0.000 0.000 0.222 36 V C 1.932 177.912 176.094 -0.190 0.000 1.247 36 V CA 0.512 62.683 62.300 -0.216 0.000 1.281 36 V CB -0.188 31.523 31.823 -0.186 0.000 1.169 36 V HN 0.327 nan 8.190 nan 0.000 0.512 37 C N 1.762 120.951 119.300 -0.185 0.000 2.435 37 C HA -0.078 4.382 4.460 0.000 0.000 0.279 37 C C 3.093 177.997 174.990 -0.143 0.000 1.321 37 C CA 1.110 60.104 59.018 -0.041 0.000 1.752 37 C CB -1.235 26.594 27.740 0.149 0.000 1.959 37 C HN 0.723 nan 8.230 nan 0.000 0.500 38 S N 2.056 117.403 115.700 -0.588 0.000 2.500 38 S HA 0.000 4.470 4.470 0.000 0.000 0.239 38 S C 1.805 176.253 174.600 -0.254 0.000 0.989 38 S CA 1.082 58.967 58.200 -0.524 0.000 0.951 38 S CB -0.462 62.252 63.200 -0.810 0.000 0.759 38 S HN 0.656 nan 8.310 nan 0.000 0.523 39 A N 0.272 122.959 122.820 -0.221 0.000 2.019 39 A HA 0.007 4.327 4.320 0.000 0.000 0.219 39 A C 2.070 179.541 177.584 -0.188 0.000 1.164 39 A CA 1.369 53.295 52.037 -0.185 0.000 0.644 39 A CB -0.870 18.050 19.000 -0.134 0.000 0.805 39 A HN 0.750 nan 8.150 nan 0.000 0.449 40 C N -2.493 116.737 119.300 -0.117 0.000 3.730 40 C HA 0.338 4.798 4.460 0.000 0.000 0.397 40 C C 0.411 175.372 174.990 -0.048 0.000 1.468 40 C CA -0.782 58.207 59.018 -0.048 0.000 1.931 40 C CB -0.646 27.043 27.740 -0.085 0.000 2.773 40 C HN 0.527 nan 8.230 nan 0.000 0.692 41 H N 1.960 121.100 119.070 0.115 0.000 2.459 41 H HA 0.454 5.010 4.556 0.000 0.000 0.332 41 H C 0.074 175.552 175.328 0.250 0.000 1.094 41 H CA 0.393 56.565 56.048 0.207 0.000 1.224 41 H CB 1.870 31.788 29.762 0.260 0.000 1.449 41 H HN 0.376 nan 8.280 nan 0.000 0.484 42 S N 2.138 118.056 115.700 0.364 0.000 2.693 42 S HA 0.446 4.916 4.470 0.000 0.000 0.276 42 S C 0.424 175.208 174.600 0.306 0.000 1.192 42 S CA -0.918 57.464 58.200 0.303 0.000 0.994 42 S CB 1.697 65.020 63.200 0.205 0.000 1.012 42 S HN 0.699 nan 8.310 nan 0.000 0.550 43 M N 1.458 121.213 119.600 0.258 0.000 3.951 43 M HA 0.286 4.766 4.480 0.000 0.000 0.444 43 M C -0.595 175.746 176.300 0.068 0.000 1.957 43 M CA -0.258 55.119 55.300 0.127 0.000 0.521 43 M CB 0.255 32.900 32.600 0.075 0.000 1.436 43 M HN 0.689 nan 8.290 nan 0.000 0.525 44 D N 0.823 121.234 120.400 0.019 0.000 2.220 44 D HA -0.216 4.424 4.640 0.000 0.000 0.198 44 D C 0.550 176.607 176.300 -0.405 0.000 1.001 44 D CA 1.992 55.866 54.000 -0.210 0.000 0.875 44 D CB -0.135 40.438 40.800 -0.379 0.000 0.921 44 D HN 0.624 nan 8.370 nan 0.000 0.454 45 Y N -0.218 119.993 120.300 -0.149 0.000 2.461 45 Y HA 0.201 4.751 4.550 0.000 0.000 0.277 45 Y C 0.447 176.272 175.900 -0.125 0.000 1.182 45 Y CA -0.193 57.811 58.100 -0.159 0.000 1.276 45 Y CB 0.552 38.863 38.460 -0.248 0.000 1.087 45 Y HN -0.279 nan 8.280 nan 0.000 0.519 46 V N 0.345 120.153 119.914 -0.176 0.000 2.540 46 V HA 0.794 4.914 4.120 0.000 0.000 0.302 46 V C -0.007 175.468 176.094 -1.032 0.000 1.035 46 V CA -1.299 60.668 62.300 -0.554 0.000 0.873 46 V CB 1.285 32.694 31.823 -0.691 0.000 0.992 46 V HN 0.136 nan 8.190 nan 0.000 0.428 47 A N 2.793 125.047 122.820 -0.944 0.000 2.311 47 A HA 0.805 5.125 4.320 0.000 0.000 0.334 47 A C 0.315 177.554 177.584 -0.574 0.000 1.139 47 A CA -0.495 50.948 52.037 -0.991 0.000 0.830 47 A CB 0.612 18.920 19.000 -1.153 0.000 1.234 47 A HN 0.688 nan 8.150 nan 0.000 0.483 48 F N 0.394 120.265 119.950 -0.131 0.000 2.250 48 F HA -0.215 4.312 4.527 0.000 0.000 0.301 48 F C 2.618 178.393 175.800 -0.041 0.000 1.077 48 F CA 2.052 60.100 58.000 0.081 0.000 1.348 48 F CB -0.141 38.926 39.000 0.112 0.000 1.040 48 F HN 0.761 nan 8.300 nan 0.000 0.509 49 R N 0.452 120.989 120.500 0.061 0.000 2.115 49 R HA -0.118 4.222 4.340 0.000 0.000 0.230 49 R C 1.537 177.853 176.300 0.026 0.000 1.111 49 R CA 1.569 57.683 56.100 0.024 0.000 0.976 49 R CB -0.895 29.393 30.300 -0.020 0.000 0.870 49 R HN 0.230 nan 8.270 nan 0.000 0.445 50 N N 1.234 119.936 118.700 0.005 0.000 2.348 50 N HA -0.103 4.637 4.740 0.000 0.000 0.185 50 N C 1.768 177.417 175.510 0.231 0.000 1.019 50 N CA 1.059 54.184 53.050 0.123 0.000 0.880 50 N CB -0.061 38.480 38.487 0.091 0.000 0.965 50 N HN 0.349 nan 8.380 nan 0.000 0.437 51 L N 0.921 122.206 121.223 0.104 0.000 2.109 51 L HA 0.049 4.389 4.340 0.000 0.000 0.207 51 L C 0.873 177.751 176.870 0.012 0.000 1.086 51 L CA 0.298 55.118 54.840 -0.034 0.000 0.760 51 L CB -0.286 41.632 42.059 -0.235 0.000 0.910 51 L HN 0.021 nan 8.230 nan 0.000 0.437 52 I N 1.156 121.752 120.570 0.044 0.000 2.826 52 I HA -0.112 4.058 4.170 0.000 0.000 0.295 52 I C 1.507 177.656 176.117 0.053 0.000 1.213 52 I CA 0.965 62.297 61.300 0.053 0.000 1.436 52 I CB -0.170 37.858 38.000 0.047 0.000 1.348 52 I HN 0.429 nan 8.210 nan 0.000 0.570 53 G N 3.934 112.760 108.800 0.044 0.000 2.175 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 53 G C 0.513 175.445 174.900 0.053 0.000 0.979 53 G CA 0.470 45.593 45.100 0.038 0.000 0.663 53 G HN 0.508 nan 8.290 nan 0.000 0.533 54 V N -0.573 119.367 119.914 0.045 0.000 3.134 54 V HA 0.218 4.338 4.120 0.000 0.000 0.222 54 V C 2.295 178.404 176.094 0.025 0.000 1.247 54 V CA 2.523 64.852 62.300 0.049 0.000 1.281 54 V CB 0.416 32.174 31.823 -0.109 0.000 1.169 54 V HN 0.752 nan 8.190 nan 0.000 0.512 55 T N -2.963 111.541 114.554 -0.083 0.000 2.954 55 T HA 0.319 4.669 4.350 0.000 0.000 0.252 55 T C 0.348 174.949 174.700 -0.165 0.000 0.983 55 T CA 0.134 62.174 62.100 -0.099 0.000 0.941 55 T CB 0.237 69.029 68.868 -0.127 0.000 1.141 55 T HN 0.448 nan 8.240 nan 0.000 0.500 56 H N 1.482 120.484 119.070 -0.115 0.000 2.894 56 H HA 0.659 5.215 4.556 0.000 0.000 0.368 56 H C -0.076 175.227 175.328 -0.040 0.000 1.181 56 H CA -0.503 55.502 56.048 -0.072 0.000 1.146 56 H CB 1.551 31.260 29.762 -0.088 0.000 1.839 56 H HN 0.236 nan 8.280 nan 0.000 0.557 57 T N -2.449 112.162 114.554 0.094 0.000 2.874 57 T HA 0.123 4.473 4.350 0.000 0.000 0.281 57 T C 1.252 175.989 174.700 0.062 0.000 0.994 57 T CA -0.619 61.512 62.100 0.052 0.000 1.015 57 T CB 1.386 70.270 68.868 0.028 0.000 1.028 57 T HN 0.812 nan 8.240 nan 0.000 0.523 58 E N 0.940 121.164 120.200 0.039 0.000 2.085 58 E HA -0.184 4.166 4.350 0.000 0.000 0.194 58 E C 2.268 178.884 176.600 0.027 0.000 0.994 58 E CA 1.396 57.816 56.400 0.032 0.000 0.801 58 E CB -0.652 29.061 29.700 0.022 0.000 0.743 58 E HN 0.813 nan 8.360 nan 0.000 0.453 59 A N 0.878 123.713 122.820 0.025 0.000 1.883 59 A HA -0.260 4.060 4.320 0.000 0.000 0.217 59 A C 1.979 179.578 177.584 0.026 0.000 1.186 59 A CA 1.846 53.894 52.037 0.018 0.000 0.624 59 A CB -0.605 18.404 19.000 0.016 0.000 0.822 59 A HN 0.381 nan 8.150 nan 0.000 0.444 60 E N -0.348 119.884 120.200 0.053 0.000 2.031 60 E HA -0.127 4.223 4.350 0.000 0.000 0.193 60 E C 2.376 179.010 176.600 0.057 0.000 0.994 60 E CA 1.023 57.475 56.400 0.087 0.000 0.800 60 E CB -0.345 29.462 29.700 0.177 0.000 0.752 60 E HN 0.605 nan 8.360 nan 0.000 0.447 61 A N 1.710 124.557 122.820 0.044 0.000 1.917 61 A HA -0.300 4.020 4.320 0.000 0.000 0.219 61 A C 2.072 179.631 177.584 -0.041 0.000 1.182 61 A CA 1.983 54.021 52.037 0.001 0.000 0.633 61 A CB -0.504 18.514 19.000 0.030 0.000 0.819 61 A HN 0.116 nan 8.150 nan 0.000 0.448 62 K N -0.443 119.936 120.400 -0.034 0.000 2.057 62 K HA -0.079 4.241 4.320 0.000 0.000 0.207 62 K C 2.196 178.729 176.600 -0.111 0.000 1.049 62 K CA 1.230 57.475 56.287 -0.070 0.000 0.931 62 K CB -0.373 32.107 32.500 -0.034 0.000 0.714 62 K HN 0.367 nan 8.250 nan 0.000 0.440 63 A N 1.659 124.439 122.820 -0.067 0.000 1.851 63 A HA -0.182 4.138 4.320 0.000 0.000 0.216 63 A C 2.161 179.676 177.584 -0.116 0.000 1.195 63 A CA 1.718 53.718 52.037 -0.063 0.000 0.622 63 A CB -0.948 18.044 19.000 -0.014 0.000 0.831 63 A HN 0.346 nan 8.150 nan 0.000 0.444 64 L N -0.743 120.419 121.223 -0.102 0.000 2.034 64 L HA -0.325 4.015 4.340 0.000 0.000 0.217 64 L C 3.074 179.627 176.870 -0.529 0.000 1.077 64 L CA 1.551 56.311 54.840 -0.133 0.000 0.769 64 L CB -0.575 41.514 42.059 0.050 0.000 0.890 64 L HN 0.484 nan 8.230 nan 0.000 0.435 65 A N -0.502 121.795 122.820 -0.871 0.000 1.930 65 A HA -0.195 4.125 4.320 0.000 0.000 0.217 65 A C 2.110 179.385 177.584 -0.515 0.000 1.175 65 A CA 1.570 52.857 52.037 -1.250 0.000 0.627 65 A CB -0.402 18.096 19.000 -0.836 0.000 0.815 65 A HN 0.512 nan 8.150 nan 0.000 0.443 66 E N -0.239 119.786 120.200 -0.292 0.000 2.347 66 E HA -0.125 4.225 4.350 0.000 0.000 0.196 66 E C 1.581 178.115 176.600 -0.109 0.000 1.008 66 E CA 0.692 57.003 56.400 -0.149 0.000 0.852 66 E CB -0.098 29.545 29.700 -0.096 0.000 0.783 66 E HN 0.710 nan 8.360 nan 0.000 0.505 67 E N 0.508 120.631 120.200 -0.128 0.000 2.338 67 E HA -0.069 4.281 4.350 0.000 0.000 0.197 67 E C 0.144 176.718 176.600 -0.042 0.000 1.007 67 E CA 0.342 56.700 56.400 -0.069 0.000 0.849 67 E CB 0.371 30.039 29.700 -0.054 0.000 0.774 67 E HN -0.002 nan 8.360 nan 0.000 0.506 68 V N 1.793 121.676 119.914 -0.051 0.000 2.612 68 V HA 0.150 4.270 4.120 0.000 0.000 0.301 68 V C 0.127 176.231 176.094 0.017 0.000 1.046 68 V CA -0.650 61.659 62.300 0.015 0.000 0.946 68 V CB 1.809 33.693 31.823 0.101 0.000 1.003 68 V HN -0.014 nan 8.190 nan 0.000 0.459 69 E N 2.638 122.858 120.200 0.033 0.000 2.175 69 E HA 0.535 4.885 4.350 0.000 0.000 0.278 69 E C -0.723 175.905 176.600 0.047 0.000 0.969 69 E CA -0.265 56.157 56.400 0.036 0.000 0.796 69 E CB 2.039 31.757 29.700 0.031 0.000 1.104 69 E HN 0.588 nan 8.360 nan 0.000 0.395 70 V N 0.228 120.169 119.914 0.046 0.000 2.864 70 V HA 0.483 4.603 4.120 0.000 0.000 0.314 70 V C -0.066 176.021 176.094 -0.011 0.000 1.073 70 V CA -1.164 61.158 62.300 0.037 0.000 0.956 70 V CB 1.869 33.728 31.823 0.060 0.000 1.023 70 V HN 0.570 nan 8.190 nan 0.000 0.435 71 Q N 1.437 121.210 119.800 -0.045 0.000 2.259 71 Q HA 0.444 4.784 4.340 0.000 0.000 0.249 71 Q C -1.010 174.854 176.000 -0.226 0.000 0.914 71 Q CA -0.195 55.531 55.803 -0.129 0.000 0.904 71 Q CB 1.315 29.997 28.738 -0.092 0.000 1.213 71 Q HN 0.985 nan 8.270 nan 0.000 0.428 72 D N 0.874 120.976 120.400 -0.496 0.000 2.752 72 D HA 0.679 5.319 4.640 0.000 0.000 0.313 72 D C -0.613 175.158 176.300 -0.881 0.000 1.225 72 D CA 0.580 54.210 54.000 -0.616 0.000 0.976 72 D CB 1.951 42.381 40.800 -0.616 0.000 1.443 72 D HN 0.797 nan 8.370 nan 0.000 0.515 73 G N 0.488 108.942 108.800 -0.576 0.000 2.362 73 G HA2 0.026 3.986 3.960 0.000 0.000 0.517 73 G HA3 0.026 3.986 3.960 0.000 0.000 0.517 73 G C -2.630 172.236 174.900 -0.057 0.000 1.256 73 G CA -0.465 44.501 45.100 -0.223 0.000 1.027 73 G HN 0.484 nan 8.290 nan 0.000 0.491 74 P HA 0.402 nan 4.420 nan 0.000 0.274 74 P C -0.418 176.990 177.300 0.181 0.000 1.237 74 P CA 0.335 63.482 63.100 0.078 0.000 0.793 74 P CB 0.952 32.684 31.700 0.052 0.000 0.977 75 D N 0.869 121.421 120.400 0.252 0.000 2.430 75 D HA 0.013 4.653 4.640 0.000 0.000 0.285 75 D C 1.023 177.384 176.300 0.101 0.000 1.210 75 D CA -0.043 54.086 54.000 0.214 0.000 1.080 75 D CB -0.372 40.529 40.800 0.169 0.000 1.134 75 D HN 0.183 nan 8.370 nan 0.000 0.562 76 E N -1.017 119.216 120.200 0.054 0.000 2.153 76 E HA -0.084 4.266 4.350 0.000 0.000 0.194 76 E C 1.138 177.758 176.600 0.033 0.000 0.988 76 E CA 1.057 57.476 56.400 0.032 0.000 0.811 76 E CB -0.252 29.453 29.700 0.009 0.000 0.746 76 E HN 0.328 nan 8.360 nan 0.000 0.466 77 N N -0.597 118.127 118.700 0.040 0.000 2.336 77 N HA 0.084 4.824 4.740 0.000 0.000 0.189 77 N C 0.605 176.141 175.510 0.042 0.000 1.113 77 N CA 0.852 53.923 53.050 0.036 0.000 0.858 77 N CB 1.197 39.704 38.487 0.033 0.000 0.970 77 N HN 0.237 nan 8.380 nan 0.000 0.471 78 G N 0.928 109.761 108.800 0.055 0.000 2.149 78 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 78 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 78 G C -0.344 174.590 174.900 0.058 0.000 1.018 78 G CA -0.169 44.962 45.100 0.051 0.000 0.728 78 G HN 0.190 nan 8.290 nan 0.000 0.508 79 E N -0.341 119.911 120.200 0.087 0.000 2.214 79 E HA 0.575 4.925 4.350 0.000 0.000 0.274 79 E C 0.696 177.375 176.600 0.132 0.000 0.977 79 E CA -0.684 55.773 56.400 0.096 0.000 0.827 79 E CB 1.545 31.307 29.700 0.102 0.000 1.130 79 E HN 0.327 nan 8.360 nan 0.000 0.394 80 L N 3.439 124.704 121.223 0.069 0.000 2.350 80 L HA 0.409 4.749 4.340 0.000 0.000 0.275 80 L C -0.009 176.895 176.870 0.056 0.000 1.099 80 L CA -0.561 54.267 54.840 -0.020 0.000 0.808 80 L CB 0.105 42.127 42.059 -0.062 0.000 1.149 80 L HN 0.446 nan 8.230 nan 0.000 0.442 81 F N 0.646 120.604 119.950 0.014 0.000 2.664 81 F HA 0.742 5.269 4.527 0.000 0.000 0.329 81 F C -0.752 175.057 175.800 0.016 0.000 1.090 81 F CA -1.374 56.634 58.000 0.013 0.000 0.978 81 F CB 1.155 40.161 39.000 0.011 0.000 1.378 81 F HN 0.092 nan 8.300 nan 0.000 0.495 82 M N 1.923 121.687 119.600 0.273 0.000 2.537 82 M HA 0.607 5.087 4.480 0.000 0.000 0.324 82 M C -0.509 175.963 176.300 0.285 0.000 1.187 82 M CA -0.441 54.955 55.300 0.159 0.000 0.993 82 M CB 2.077 34.738 32.600 0.102 0.000 1.666 82 M HN 0.988 nan 8.290 nan 0.000 0.461 83 R N 1.108 121.713 120.500 0.175 0.000 2.752 83 R HA 0.765 5.105 4.340 0.000 0.000 0.271 83 R C -3.161 173.191 176.300 0.088 0.000 1.026 83 R CA -1.557 54.646 56.100 0.173 0.000 0.901 83 R CB 1.309 31.760 30.300 0.251 0.000 1.243 83 R HN 0.298 nan 8.270 nan 0.000 0.463 84 P HA 0.137 nan 4.420 nan 0.000 0.278 84 P C -0.085 177.223 177.300 0.013 0.000 1.238 84 P CA -0.057 63.056 63.100 0.022 0.000 0.794 84 P CB 1.118 32.822 31.700 0.006 0.000 0.955 85 G N 2.558 111.346 108.800 -0.020 0.000 2.614 85 G HA2 0.216 4.176 3.960 0.000 0.000 0.239 85 G HA3 0.216 4.176 3.960 0.000 0.000 0.239 85 G C -0.439 174.427 174.900 -0.056 0.000 1.240 85 G CA -0.395 44.687 45.100 -0.031 0.000 0.842 85 G HN 0.441 nan 8.290 nan 0.000 0.584 86 K N 0.326 120.719 120.400 -0.013 0.000 2.328 86 K HA 0.284 4.604 4.320 0.000 0.000 0.246 86 K C 1.516 178.127 176.600 0.018 0.000 0.955 86 K CA -0.814 55.470 56.287 -0.006 0.000 0.817 86 K CB 2.585 35.102 32.500 0.028 0.000 1.208 86 K HN 0.479 nan 8.250 nan 0.000 0.432 87 I N -1.297 119.280 120.570 0.012 0.000 2.530 87 I HA -0.258 3.912 4.170 0.000 0.000 0.257 87 I C 1.597 177.756 176.117 0.070 0.000 1.179 87 I CA 1.637 62.980 61.300 0.072 0.000 1.440 87 I CB -0.378 37.647 38.000 0.043 0.000 1.087 87 I HN 0.468 nan 8.210 nan 0.000 0.440 88 S N -0.578 115.140 115.700 0.029 0.000 2.562 88 S HA 0.057 4.527 4.470 0.000 0.000 0.221 88 S C 0.537 175.106 174.600 -0.052 0.000 0.975 88 S CA -0.242 57.942 58.200 -0.027 0.000 0.918 88 S CB -0.624 62.584 63.200 0.012 0.000 0.772 88 S HN 0.414 nan 8.310 nan 0.000 0.531 89 D N 1.250 121.694 120.400 0.072 0.000 2.304 89 D HA 0.312 4.952 4.640 0.000 0.000 0.247 89 D C -0.571 175.750 176.300 0.034 0.000 1.089 89 D CA -0.048 54.045 54.000 0.155 0.000 0.910 89 D CB 0.503 41.469 40.800 0.277 0.000 1.199 89 D HN 0.244 nan 8.370 nan 0.000 0.426 90 Y N 0.390 120.720 120.300 0.050 0.000 2.316 90 Y HA 0.182 4.732 4.550 0.000 0.000 0.324 90 Y C 0.824 176.728 175.900 0.006 0.000 1.267 90 Y CA -0.772 57.251 58.100 -0.129 0.000 1.311 90 Y CB 0.423 38.780 38.460 -0.171 0.000 1.267 90 Y HN 0.179 nan 8.280 nan 0.000 0.516 91 F N 2.164 122.057 119.950 -0.095 0.000 2.629 91 F HA 0.077 4.604 4.527 0.000 0.000 0.377 91 F C -1.778 174.078 175.800 0.093 0.000 1.101 91 F CA -2.816 55.134 58.000 -0.084 0.000 1.301 91 F CB -0.883 38.111 39.000 -0.010 0.000 1.062 91 F HN 0.231 nan 8.300 nan 0.000 0.583 92 P HA 0.057 nan 4.420 nan 0.000 0.267 92 P C -0.629 176.757 177.300 0.143 0.000 1.205 92 P CA -0.108 63.113 63.100 0.202 0.000 0.765 92 P CB 0.387 32.188 31.700 0.168 0.000 0.828 93 K N 4.809 125.264 120.400 0.092 0.000 2.249 93 K HA 0.170 4.490 4.320 0.000 0.000 0.280 93 K C -1.645 174.928 176.600 -0.045 0.000 1.033 93 K CA -1.291 55.031 56.287 0.058 0.000 0.946 93 K CB 0.179 32.717 32.500 0.063 0.000 1.005 93 K HN 0.302 nan 8.250 nan 0.000 0.469 94 P HA -0.060 nan 4.420 nan 0.000 0.222 94 P C -0.836 176.048 177.300 -0.694 0.000 1.153 94 P CA 1.050 63.837 63.100 -0.522 0.000 0.798 94 P CB 0.246 31.470 31.700 -0.793 0.000 0.796 95 Y N -3.231 117.085 120.300 0.027 0.000 2.581 95 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 95 Y C -1.724 174.189 175.900 0.021 0.000 1.036 95 Y CA -2.498 55.612 58.100 0.018 0.000 1.042 95 Y CB 0.288 38.755 38.460 0.012 0.000 1.289 95 Y HN -0.312 nan 8.280 nan 0.000 0.471 96 P HA -0.002 nan 4.420 nan 0.000 0.225 96 P C -1.081 176.270 177.300 0.085 0.000 1.156 96 P CA 1.061 64.220 63.100 0.098 0.000 0.787 96 P CB 0.262 32.006 31.700 0.074 0.000 0.802 97 N N -4.773 113.988 118.700 0.101 0.000 3.127 97 N HA 0.144 4.884 4.740 0.000 0.000 0.239 97 N C -2.713 172.824 175.510 0.046 0.000 1.407 97 N CA -1.616 51.472 53.050 0.063 0.000 0.891 97 N CB -0.023 38.485 38.487 0.036 0.000 1.447 97 N HN -0.346 nan 8.380 nan 0.000 0.507 98 P HA -0.166 nan 4.420 nan 0.000 0.218 98 P C 0.407 177.674 177.300 -0.055 0.000 1.148 98 P CA 1.444 64.541 63.100 -0.006 0.000 0.822 98 P CB 0.329 32.039 31.700 0.016 0.000 0.784 99 E N 0.721 120.901 120.200 -0.033 0.000 2.058 99 E HA -0.143 4.207 4.350 0.000 0.000 0.194 99 E C 2.376 178.926 176.600 -0.083 0.000 0.997 99 E CA 1.853 58.227 56.400 -0.044 0.000 0.801 99 E CB -1.336 28.352 29.700 -0.019 0.000 0.746 99 E HN 0.227 nan 8.360 nan 0.000 0.450 100 A N 0.868 123.643 122.820 -0.074 0.000 1.902 100 A HA -0.100 4.220 4.320 0.000 0.000 0.217 100 A C 2.360 179.734 177.584 -0.350 0.000 1.181 100 A CA 1.977 53.953 52.037 -0.103 0.000 0.623 100 A CB -0.911 18.099 19.000 0.018 0.000 0.818 100 A HN 0.284 nan 8.150 nan 0.000 0.443 101 A N -0.032 122.474 122.820 -0.524 0.000 1.865 101 A HA -0.213 4.108 4.320 0.000 0.000 0.217 101 A C 2.262 179.492 177.584 -0.589 0.000 1.191 101 A CA 1.734 53.137 52.037 -1.057 0.000 0.623 101 A CB -0.541 18.136 19.000 -0.538 0.000 0.826 101 A HN 0.552 nan 8.150 nan 0.000 0.444 102 R N -0.691 119.636 120.500 -0.290 0.000 2.081 102 R HA -0.094 4.246 4.340 0.000 0.000 0.235 102 R C 2.461 178.671 176.300 -0.150 0.000 1.131 102 R CA 1.211 57.212 56.100 -0.165 0.000 0.960 102 R CB -0.542 29.705 30.300 -0.089 0.000 0.856 102 R HN 0.522 nan 8.270 nan 0.000 0.436 103 A N 1.000 123.730 122.820 -0.150 0.000 2.032 103 A HA -0.131 4.189 4.320 0.000 0.000 0.221 103 A C 2.023 179.547 177.584 -0.100 0.000 1.165 103 A CA 1.851 53.828 52.037 -0.100 0.000 0.645 103 A CB -0.362 18.590 19.000 -0.080 0.000 0.807 103 A HN 0.412 nan 8.150 nan 0.000 0.453 104 A N -1.521 121.195 122.820 -0.174 0.000 2.423 104 A HA 0.289 4.609 4.320 0.000 0.000 0.246 104 A C 0.663 178.198 177.584 -0.082 0.000 1.278 104 A CA -0.087 51.889 52.037 -0.102 0.000 0.903 104 A CB -0.002 18.959 19.000 -0.065 0.000 0.997 104 A HN 0.424 nan 8.150 nan 0.000 0.510 105 N N 1.212 119.851 118.700 -0.102 0.000 2.545 105 N HA 0.038 4.778 4.740 0.000 0.000 0.283 105 N C -0.939 174.551 175.510 -0.034 0.000 1.596 105 N CA -0.262 52.751 53.050 -0.061 0.000 0.862 105 N CB 0.366 38.800 38.487 -0.088 0.000 1.422 105 N HN 0.291 nan 8.380 nan 0.000 0.489 106 N N 0.837 119.522 118.700 -0.025 0.000 2.738 106 N HA -0.204 4.536 4.740 0.000 0.000 0.249 106 N C 1.016 176.522 175.510 -0.007 0.000 1.047 106 N CA 1.255 54.301 53.050 -0.007 0.000 0.707 106 N CB -1.368 37.128 38.487 0.014 0.000 0.937 106 N HN 0.658 nan 8.380 nan 0.000 0.545 107 G N -2.044 106.742 108.800 -0.024 0.000 2.205 107 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 107 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 107 G C 0.250 175.144 174.900 -0.010 0.000 0.980 107 G CA 0.983 46.073 45.100 -0.016 0.000 0.632 107 G HN 1.212 nan 8.290 nan 0.000 0.533 108 A N -0.315 122.497 122.820 -0.012 0.000 2.304 108 A HA 0.793 5.113 4.320 0.000 0.000 0.301 108 A C -0.170 177.400 177.584 -0.023 0.000 1.132 108 A CA -0.220 51.819 52.037 0.004 0.000 0.819 108 A CB 1.265 20.273 19.000 0.013 0.000 1.094 108 A HN 1.379 nan 8.150 nan 0.000 0.492 109 L N 4.489 125.718 121.223 0.010 0.000 2.277 109 L HA 0.485 4.825 4.340 0.000 0.000 0.284 109 L C -2.194 174.709 176.870 0.055 0.000 1.028 109 L CA -2.013 52.832 54.840 0.008 0.000 0.835 109 L CB 1.133 43.209 42.059 0.029 0.000 1.215 109 L HN 0.457 nan 8.230 nan 0.000 0.425 110 P HA 0.249 nan 4.420 nan 0.000 0.276 110 P C -2.680 174.761 177.300 0.235 0.000 1.264 110 P CA -1.069 62.059 63.100 0.047 0.000 0.769 110 P CB 0.143 31.630 31.700 -0.354 0.000 0.840 111 P HA 0.012 nan 4.420 nan 0.000 0.269 111 P C -0.036 177.472 177.300 0.348 0.000 1.215 111 P CA 0.038 63.311 63.100 0.288 0.000 0.780 111 P CB 0.952 32.787 31.700 0.225 0.000 0.898 112 D N 1.474 122.020 120.400 0.245 0.000 2.443 112 D HA 0.005 4.645 4.640 0.000 0.000 0.239 112 D C 0.721 177.106 176.300 0.142 0.000 1.136 112 D CA 0.012 54.144 54.000 0.221 0.000 0.879 112 D CB 0.700 41.620 40.800 0.200 0.000 1.195 112 D HN 0.291 nan 8.370 nan 0.000 0.443 113 L N 2.645 123.916 121.223 0.080 0.000 2.640 113 L HA 0.001 4.341 4.340 0.000 0.000 0.230 113 L C 2.386 179.174 176.870 -0.136 0.000 1.123 113 L CA -0.258 54.559 54.840 -0.038 0.000 0.900 113 L CB 0.054 42.065 42.059 -0.079 0.000 1.146 113 L HN 0.299 nan 8.230 nan 0.000 0.484 114 S N -0.007 115.601 115.700 -0.154 0.000 2.380 114 S HA -0.201 4.269 4.470 0.000 0.000 0.229 114 S C 1.155 175.386 174.600 -0.616 0.000 1.043 114 S CA 1.763 59.717 58.200 -0.410 0.000 1.038 114 S CB -0.244 62.732 63.200 -0.372 0.000 0.872 114 S HN 0.496 nan 8.310 nan 0.000 0.456 115 Y N -0.760 119.446 120.300 -0.157 0.000 2.682 115 Y HA 0.407 4.957 4.550 0.000 0.000 0.251 115 Y C 1.354 177.177 175.900 -0.128 0.000 1.172 115 Y CA -0.700 57.292 58.100 -0.180 0.000 1.186 115 Y CB 0.083 38.418 38.460 -0.208 0.000 1.216 115 Y HN 0.100 nan 8.280 nan 0.000 0.540 116 I N 0.607 121.176 120.570 -0.003 0.000 2.264 116 I HA -0.251 3.919 4.170 0.000 0.000 0.248 116 I C 2.303 178.428 176.117 0.013 0.000 1.111 116 I CA 1.677 62.987 61.300 0.017 0.000 1.382 116 I CB -0.251 37.752 38.000 0.005 0.000 1.060 116 I HN 0.190 nan 8.210 nan 0.000 0.418 117 V N -1.383 118.513 119.914 -0.031 0.000 3.078 117 V HA -0.067 4.053 4.120 0.000 0.000 0.265 117 V C 1.766 177.839 176.094 -0.036 0.000 1.122 117 V CA 1.852 64.132 62.300 -0.032 0.000 1.141 117 V CB -1.106 30.657 31.823 -0.100 0.000 0.735 117 V HN 0.402 nan 8.190 nan 0.000 0.498 118 N N 0.728 119.408 118.700 -0.033 0.000 2.322 118 N HA 0.340 5.080 4.740 0.000 0.000 0.181 118 N C 1.515 176.969 175.510 -0.094 0.000 1.088 118 N CA 1.058 54.073 53.050 -0.059 0.000 0.885 118 N CB 0.542 39.004 38.487 -0.043 0.000 1.013 118 N HN 0.598 nan 8.380 nan 0.000 0.472 119 A N 0.123 122.906 122.820 -0.061 0.000 2.275 119 A HA 0.216 4.536 4.320 0.000 0.000 0.212 119 A C 0.365 177.880 177.584 -0.114 0.000 1.201 119 A CA 0.311 52.297 52.037 -0.085 0.000 0.843 119 A CB 0.258 19.244 19.000 -0.023 0.000 0.873 119 A HN -0.094 nan 8.150 nan 0.000 0.492 120 R N -0.066 120.363 120.500 -0.118 0.000 2.574 120 R HA 0.328 4.668 4.340 0.000 0.000 0.288 120 R C -1.497 174.692 176.300 -0.185 0.000 1.004 120 R CA -0.625 55.378 56.100 -0.161 0.000 0.895 120 R CB 0.656 30.926 30.300 -0.051 0.000 1.191 120 R HN 0.468 nan 8.270 nan 0.000 0.444 121 H N -0.135 118.816 119.070 -0.198 0.000 2.928 121 H HA 0.205 4.761 4.556 0.000 0.000 0.338 121 H C 1.424 176.684 175.328 -0.114 0.000 1.047 121 H CA 2.171 58.126 56.048 -0.156 0.000 1.435 121 H CB 0.664 30.307 29.762 -0.199 0.000 1.428 121 H HN 0.943 nan 8.280 nan 0.000 0.590 122 G N 1.675 110.541 108.800 0.110 0.000 2.213 122 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 122 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 122 G C 1.026 176.037 174.900 0.184 0.000 0.991 122 G CA 0.257 45.459 45.100 0.170 0.000 0.629 122 G HN 1.287 nan 8.290 nan 0.000 0.517 123 G N 1.308 110.179 108.800 0.118 0.000 2.661 123 G HA2 -0.266 3.694 3.960 0.000 0.000 0.327 123 G HA3 -0.266 3.694 3.960 0.000 0.000 0.327 123 G C 1.247 176.196 174.900 0.080 0.000 1.320 123 G CA 1.911 47.049 45.100 0.063 0.000 0.997 123 G HN 1.645 nan 8.290 nan 0.000 0.543 124 E N 0.643 120.782 120.200 -0.102 0.000 2.204 124 E HA -0.116 4.234 4.350 0.000 0.000 0.195 124 E C 1.709 178.414 176.600 0.176 0.000 0.990 124 E CA 1.799 58.081 56.400 -0.196 0.000 0.821 124 E CB -0.395 28.748 29.700 -0.929 0.000 0.750 124 E HN 0.547 nan 8.360 nan 0.000 0.477 125 D N 0.407 121.004 120.400 0.328 0.000 2.144 125 D HA -0.151 4.489 4.640 0.000 0.000 0.199 125 D C 1.697 178.241 176.300 0.408 0.000 0.984 125 D CA 1.001 55.347 54.000 0.577 0.000 0.834 125 D CB -0.364 40.754 40.800 0.530 0.000 0.955 125 D HN 0.335 nan 8.370 nan 0.000 0.465 126 Y N 0.926 121.343 120.300 0.195 0.000 2.243 126 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 126 Y C 2.045 178.002 175.900 0.096 0.000 1.124 126 Y CA 0.825 59.000 58.100 0.125 0.000 1.159 126 Y CB -0.279 38.253 38.460 0.120 0.000 1.008 126 Y HN -0.219 nan 8.280 nan 0.000 0.527 127 V N 0.194 120.067 119.914 -0.068 0.000 2.427 127 V HA -0.257 3.863 4.120 0.000 0.000 0.248 127 V C 2.171 178.202 176.094 -0.105 0.000 1.051 127 V CA 2.040 64.241 62.300 -0.166 0.000 1.048 127 V CB -1.039 30.791 31.823 0.012 0.000 0.666 127 V HN 0.476 nan 8.190 nan 0.000 0.456 128 F N 1.210 121.106 119.950 -0.090 0.000 2.113 128 F HA -0.159 4.368 4.527 0.000 0.000 0.297 128 F C 2.617 178.278 175.800 -0.231 0.000 1.103 128 F CA 1.896 59.825 58.000 -0.119 0.000 1.248 128 F CB -0.289 38.626 39.000 -0.141 0.000 0.999 128 F HN 0.049 nan 8.300 nan 0.000 0.475 129 S N 0.488 116.077 115.700 -0.185 0.000 2.399 129 S HA -0.182 4.288 4.470 0.000 0.000 0.231 129 S C 1.900 176.178 174.600 -0.537 0.000 1.022 129 S CA 1.336 59.235 58.200 -0.502 0.000 0.983 129 S CB -0.583 62.040 63.200 -0.962 0.000 0.803 129 S HN 0.399 nan 8.310 nan 0.000 0.480 130 L N 1.434 122.370 121.223 -0.479 0.000 2.072 130 L HA 0.076 4.416 4.340 0.000 0.000 0.205 130 L C 1.929 178.647 176.870 -0.253 0.000 1.079 130 L CA 1.460 56.087 54.840 -0.354 0.000 0.752 130 L CB -0.361 41.408 42.059 -0.484 0.000 0.906 130 L HN 0.258 nan 8.230 nan 0.000 0.436 131 L N -0.875 120.220 121.223 -0.213 0.000 2.083 131 L HA -0.153 4.187 4.340 0.000 0.000 0.209 131 L C 2.173 179.012 176.870 -0.051 0.000 1.083 131 L CA 1.725 56.522 54.840 -0.072 0.000 0.752 131 L CB -0.928 41.047 42.059 -0.139 0.000 0.899 131 L HN 0.515 nan 8.230 nan 0.000 0.433 132 T N -4.809 109.596 114.554 -0.249 0.000 3.069 132 T HA 0.117 4.467 4.350 0.000 0.000 0.252 132 T C 1.345 176.050 174.700 0.008 0.000 1.053 132 T CA 0.406 62.402 62.100 -0.174 0.000 0.964 132 T CB 0.331 68.945 68.868 -0.424 0.000 1.005 132 T HN 0.262 nan 8.240 nan 0.000 0.532 133 G N 0.126 108.949 108.800 0.038 0.000 3.523 133 G HA2 0.332 4.292 3.960 0.000 0.000 0.270 133 G HA3 0.332 4.292 3.960 0.000 0.000 0.270 133 G C -0.406 174.584 174.900 0.150 0.000 1.134 133 G CA -0.608 44.596 45.100 0.173 0.000 0.825 133 G HN 0.468 nan 8.290 nan 0.000 0.534 134 Y N 0.318 120.680 120.300 0.104 0.000 2.397 134 Y HA 0.396 4.946 4.550 0.000 0.000 0.335 134 Y C 1.174 177.167 175.900 0.155 0.000 1.213 134 Y CA -0.424 57.749 58.100 0.121 0.000 1.391 134 Y CB 0.784 39.296 38.460 0.086 0.000 1.293 134 Y HN 0.365 nan 8.280 nan 0.000 0.557 135 C N -0.266 119.263 119.300 0.382 0.000 3.259 135 C HA 0.400 4.860 4.460 0.000 0.000 0.344 135 C C -1.405 173.765 174.990 0.301 0.000 1.401 135 C CA -1.389 57.803 59.018 0.290 0.000 1.219 135 C CB 1.112 28.992 27.740 0.233 0.000 1.521 135 C HN 0.706 nan 8.230 nan 0.000 0.455 136 D N 3.065 123.539 120.400 0.123 0.000 2.372 136 D HA 0.407 5.047 4.640 0.000 0.000 0.243 136 D C -2.046 174.080 176.300 -0.289 0.000 1.121 136 D CA -0.138 53.862 54.000 -0.000 0.000 0.898 136 D CB 0.890 41.677 40.800 -0.021 0.000 1.202 136 D HN 0.593 nan 8.370 nan 0.000 0.428 137 P HA 0.122 nan 4.420 nan 0.000 0.269 137 P C -2.371 174.619 177.300 -0.517 0.000 1.215 137 P CA -0.907 61.614 63.100 -0.965 0.000 0.780 137 P CB -0.136 31.271 31.700 -0.490 0.000 0.898 138 P HA 0.138 nan 4.420 nan 0.000 0.274 138 P C -0.401 176.813 177.300 -0.143 0.000 1.237 138 P CA -0.344 62.624 63.100 -0.220 0.000 0.793 138 P CB 0.447 32.055 31.700 -0.154 0.000 0.977 139 A N 0.838 123.605 122.820 -0.088 0.000 2.567 139 A HA 0.361 4.681 4.320 0.000 0.000 0.240 139 A C 1.461 179.017 177.584 -0.046 0.000 1.053 139 A CA 0.915 52.916 52.037 -0.059 0.000 0.755 139 A CB -1.597 17.379 19.000 -0.040 0.000 0.978 139 A HN 0.971 nan 8.150 nan 0.000 0.507 140 G N 0.764 109.542 108.800 -0.037 0.000 2.175 140 G HA2 -0.113 3.847 3.960 0.000 0.000 0.244 140 G HA3 -0.113 3.847 3.960 0.000 0.000 0.244 140 G C 0.076 174.967 174.900 -0.015 0.000 0.982 140 G CA 0.118 45.206 45.100 -0.021 0.000 0.641 140 G HN 1.554 nan 8.290 nan 0.000 0.527 141 V N 1.406 121.301 119.914 -0.030 0.000 2.448 141 V HA 0.696 4.816 4.120 0.000 0.000 0.295 141 V C 0.381 176.470 176.094 -0.008 0.000 1.025 141 V CA -0.293 62.002 62.300 -0.008 0.000 0.859 141 V CB 1.797 33.611 31.823 -0.015 0.000 0.988 141 V HN 1.137 nan 8.190 nan 0.000 0.431 142 V N 3.776 123.705 119.914 0.025 0.000 2.540 142 V HA 0.746 4.866 4.120 0.000 0.000 0.302 142 V C -0.443 175.689 176.094 0.063 0.000 1.035 142 V CA -0.692 61.625 62.300 0.027 0.000 0.873 142 V CB 1.708 33.541 31.823 0.016 0.000 0.992 142 V HN 0.445 nan 8.190 nan 0.000 0.428 143 V N 6.222 126.180 119.914 0.073 0.000 2.465 143 V HA 0.458 4.578 4.120 0.000 0.000 0.279 143 V C 0.863 176.986 176.094 0.049 0.000 1.045 143 V CA -0.527 61.831 62.300 0.095 0.000 0.938 143 V CB 1.223 33.124 31.823 0.130 0.000 0.986 143 V HN 1.188 nan 8.190 nan 0.000 0.467 144 R N 3.330 123.861 120.500 0.051 0.000 2.738 144 R HA 0.235 4.575 4.340 0.000 0.000 0.268 144 R C 0.225 176.532 176.300 0.011 0.000 1.062 144 R CA -0.493 55.625 56.100 0.030 0.000 1.158 144 R CB 0.785 31.107 30.300 0.038 0.000 1.046 144 R HN 0.771 nan 8.270 nan 0.000 0.493 145 E N 0.554 120.754 120.200 0.000 0.000 2.480 145 E HA 0.060 4.410 4.350 0.000 0.000 0.258 145 E C 0.487 177.081 176.600 -0.010 0.000 0.984 145 E CA 1.306 57.696 56.400 -0.017 0.000 0.930 145 E CB 0.095 29.788 29.700 -0.011 0.000 0.936 145 E HN 0.835 nan 8.360 nan 0.000 0.466 146 G N 3.703 112.482 108.800 -0.035 0.000 2.284 146 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 146 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 146 G C 0.085 175.021 174.900 0.060 0.000 1.009 146 G CA 0.054 45.162 45.100 0.013 0.000 0.625 146 G HN 0.470 nan 8.290 nan 0.000 0.501 147 L N 1.160 122.399 121.223 0.028 0.000 2.387 147 L HA 0.684 5.024 4.340 0.000 0.000 0.266 147 L C 0.388 177.275 176.870 0.027 0.000 1.059 147 L CA -1.126 53.789 54.840 0.125 0.000 0.801 147 L CB 1.247 43.368 42.059 0.103 0.000 1.223 147 L HN 0.186 nan 8.230 nan 0.000 0.456 148 H N -0.198 118.926 119.070 0.090 0.000 2.717 148 H HA 0.191 4.747 4.556 0.000 0.000 0.366 148 H C -1.434 174.005 175.328 0.185 0.000 1.132 148 H CA -0.675 55.471 56.048 0.163 0.000 1.180 148 H CB 2.345 32.230 29.762 0.206 0.000 1.678 148 H HN 0.426 nan 8.280 nan 0.000 0.537 149 Y N 2.971 123.412 120.300 0.234 0.000 2.442 149 Y HA 0.040 4.590 4.550 0.000 0.000 0.330 149 Y C -0.064 175.929 175.900 0.154 0.000 1.129 149 Y CA 0.316 58.514 58.100 0.164 0.000 1.365 149 Y CB 0.369 38.897 38.460 0.114 0.000 1.233 149 Y HN 0.558 nan 8.280 nan 0.000 0.529 150 N N 8.138 126.420 118.700 -0.697 0.000 2.572 150 N HA 0.185 4.925 4.740 0.000 0.000 0.287 150 N C -2.519 172.634 175.510 -0.594 0.000 1.136 150 N CA -1.570 51.162 53.050 -0.530 0.000 0.900 150 N CB 2.323 40.476 38.487 -0.555 0.000 1.484 150 N HN 0.335 nan 8.380 nan 0.000 0.526 151 P HA -0.088 nan 4.420 nan 0.000 0.222 151 P C 0.741 177.869 177.300 -0.286 0.000 1.147 151 P CA 1.022 63.919 63.100 -0.338 0.000 0.790 151 P CB 0.245 31.835 31.700 -0.183 0.000 0.780 152 Y N -1.393 118.904 120.300 -0.005 0.000 2.475 152 Y HA 0.131 4.681 4.550 0.000 0.000 0.289 152 Y C 1.440 177.512 175.900 0.287 0.000 1.121 152 Y CA -0.003 58.179 58.100 0.138 0.000 1.257 152 Y CB -0.730 37.782 38.460 0.086 0.000 1.026 152 Y HN -0.150 nan 8.280 nan 0.000 0.555 153 F N 4.222 124.248 119.950 0.127 0.000 2.443 153 F HA 0.314 4.841 4.527 0.000 0.000 0.353 153 F C -2.171 173.678 175.800 0.080 0.000 1.101 153 F CA -3.729 54.361 58.000 0.150 0.000 1.226 153 F CB 0.477 39.495 39.000 0.031 0.000 1.140 153 F HN -0.193 nan 8.300 nan 0.000 0.557 154 P HA 0.158 nan 4.420 nan 0.000 0.267 154 P C 0.430 177.575 177.300 -0.259 0.000 1.205 154 P CA 1.118 64.016 63.100 -0.337 0.000 0.765 154 P CB 0.894 32.360 31.700 -0.390 0.000 0.828 155 G N 3.220 111.981 108.800 -0.065 0.000 2.284 155 G HA2 -0.339 3.621 3.960 0.000 0.000 0.247 155 G HA3 -0.339 3.621 3.960 0.000 0.000 0.247 155 G C 0.642 175.595 174.900 0.088 0.000 1.012 155 G CA 0.579 45.695 45.100 0.028 0.000 0.618 155 G HN 0.452 nan 8.290 nan 0.000 0.521 156 Q N -2.294 117.564 119.800 0.096 0.000 2.324 156 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 156 Q C 0.822 176.793 176.000 -0.048 0.000 0.645 156 Q CA 2.382 58.150 55.803 -0.058 0.000 1.377 156 Q CB -2.087 26.514 28.738 -0.228 0.000 1.486 156 Q HN 2.270 nan 8.270 nan 0.000 0.796 157 A N 0.421 123.352 122.820 0.185 0.000 2.316 157 A HA 0.686 5.006 4.320 0.000 0.000 0.324 157 A C -0.398 177.254 177.584 0.112 0.000 1.375 157 A CA -0.459 51.667 52.037 0.148 0.000 0.882 157 A CB 0.466 19.565 19.000 0.164 0.000 1.152 157 A HN 0.331 nan 8.150 nan 0.000 0.512 158 I N 1.973 122.470 120.570 -0.121 0.000 2.566 158 I HA 0.514 4.684 4.170 0.000 0.000 0.303 158 I C 1.254 177.293 176.117 -0.129 0.000 0.983 158 I CA -0.330 60.666 61.300 -0.506 0.000 1.235 158 I CB 1.994 39.500 38.000 -0.823 0.000 1.386 158 I HN 0.583 nan 8.210 nan 0.000 0.494 159 G N 6.140 114.851 108.800 -0.149 0.000 3.042 159 G HA2 0.088 4.048 3.960 0.000 0.000 0.212 159 G HA3 0.088 4.048 3.960 0.000 0.000 0.212 159 G C 0.342 175.218 174.900 -0.039 0.000 1.166 159 G CA -0.235 44.862 45.100 -0.005 0.000 0.767 159 G HN 0.512 nan 8.290 nan 0.000 0.546 160 M N 1.945 121.483 119.600 -0.103 0.000 2.101 160 M HA 0.706 5.186 4.480 0.000 0.000 0.340 160 M C 0.098 176.217 176.300 -0.301 0.000 1.057 160 M CA -0.705 54.526 55.300 -0.116 0.000 0.984 160 M CB 1.436 34.031 32.600 -0.009 0.000 1.560 160 M HN 0.028 nan 8.290 nan 0.000 0.435 161 A N 6.465 128.960 122.820 -0.541 0.000 2.425 161 A HA 0.495 4.815 4.320 0.000 0.000 0.242 161 A C -2.483 174.732 177.584 -0.615 0.000 1.077 161 A CA -1.186 50.306 52.037 -0.910 0.000 0.781 161 A CB -0.682 17.993 19.000 -0.542 0.000 1.020 161 A HN 0.634 nan 8.150 nan 0.000 0.494 162 P HA 0.007 nan 4.420 nan 0.000 0.255 162 P C -1.671 175.466 177.300 -0.271 0.000 1.173 162 P CA -0.410 62.208 63.100 -0.804 0.000 0.780 162 P CB 0.220 31.471 31.700 -0.748 0.000 0.758 163 P HA -0.025 nan 4.420 nan 0.000 0.222 163 P C 0.342 177.586 177.300 -0.093 0.000 1.153 163 P CA 1.160 64.219 63.100 -0.069 0.000 0.798 163 P CB 0.306 31.995 31.700 -0.017 0.000 0.796 164 I N -2.661 117.855 120.570 -0.089 0.000 2.608 164 I HA 0.632 4.802 4.170 0.000 0.000 0.295 164 I C -1.001 175.074 176.117 -0.069 0.000 1.049 164 I CA -1.694 59.491 61.300 -0.191 0.000 1.063 164 I CB 2.131 40.036 38.000 -0.159 0.000 1.248 164 I HN -0.183 nan 8.210 nan 0.000 0.424 165 Y N 1.620 121.875 120.300 -0.075 0.000 2.644 165 Y HA 0.551 5.101 4.550 0.000 0.000 0.338 165 Y C -0.513 175.352 175.900 -0.058 0.000 1.119 165 Y CA -1.542 56.521 58.100 -0.062 0.000 1.060 165 Y CB 0.264 38.685 38.460 -0.063 0.000 1.294 165 Y HN 0.466 nan 8.280 nan 0.000 0.472 166 N N 1.781 120.579 118.700 0.164 0.000 2.293 166 N HA -0.055 4.685 4.740 0.000 0.000 0.253 166 N C -0.117 175.429 175.510 0.060 0.000 1.248 166 N CA 1.347 54.441 53.050 0.073 0.000 0.845 166 N CB 0.003 38.535 38.487 0.076 0.000 1.073 166 N HN 0.916 nan 8.380 nan 0.000 0.464 167 E N -0.361 119.814 120.200 -0.042 0.000 2.660 167 E HA -0.276 4.074 4.350 0.000 0.000 0.260 167 E C 0.764 177.298 176.600 -0.110 0.000 1.122 167 E CA 0.163 56.520 56.400 -0.072 0.000 0.755 167 E CB -1.332 28.363 29.700 -0.009 0.000 1.345 167 E HN 0.616 nan 8.360 nan 0.000 0.421 168 I N 0.421 120.826 120.570 -0.275 0.000 3.083 168 I HA -0.028 4.142 4.170 0.000 0.000 0.273 168 I C 0.823 176.759 176.117 -0.302 0.000 1.297 168 I CA 0.773 61.799 61.300 -0.457 0.000 1.452 168 I CB 0.161 37.523 38.000 -1.064 0.000 1.078 168 I HN 0.288 nan 8.210 nan 0.000 0.484 169 L N -1.949 119.107 121.223 -0.278 0.000 2.838 169 L HA 0.555 4.895 4.340 0.000 0.000 0.266 169 L C -1.837 174.869 176.870 -0.274 0.000 1.040 169 L CA -0.932 53.752 54.840 -0.259 0.000 0.906 169 L CB 1.729 43.605 42.059 -0.305 0.000 1.501 169 L HN -0.187 nan 8.230 nan 0.000 0.407 170 E N 1.125 121.195 120.200 -0.217 0.000 2.185 170 E HA 0.360 4.710 4.350 0.000 0.000 0.261 170 E C -1.790 174.745 176.600 -0.109 0.000 0.879 170 E CA -0.542 55.759 56.400 -0.164 0.000 0.756 170 E CB 1.923 31.579 29.700 -0.073 0.000 1.152 170 E HN 0.475 nan 8.360 nan 0.000 0.416 171 Y N 1.925 122.206 120.300 -0.032 0.000 2.465 171 Y HA -0.051 4.499 4.550 0.000 0.000 0.331 171 Y C 1.183 177.071 175.900 -0.020 0.000 1.102 171 Y CA -0.413 57.670 58.100 -0.027 0.000 1.358 171 Y CB 0.425 38.873 38.460 -0.019 0.000 1.213 171 Y HN 0.621 nan 8.280 nan 0.000 0.525 172 D N -0.735 119.756 120.400 0.152 0.000 2.371 172 D HA -0.167 4.474 4.640 0.000 0.000 0.234 172 D C 0.635 176.968 176.300 0.056 0.000 1.049 172 D CA 0.633 54.679 54.000 0.077 0.000 0.907 172 D CB -0.055 40.776 40.800 0.051 0.000 0.891 172 D HN 0.586 nan 8.370 nan 0.000 0.531 173 D N -0.727 119.713 120.400 0.066 0.000 2.395 173 D HA 0.115 4.755 4.640 0.000 0.000 0.213 173 D C 1.645 177.965 176.300 0.033 0.000 1.110 173 D CA 0.173 54.184 54.000 0.017 0.000 0.835 173 D CB -0.205 40.574 40.800 -0.036 0.000 0.965 173 D HN 0.230 nan 8.370 nan 0.000 0.505 174 G N 0.395 109.240 108.800 0.075 0.000 2.162 174 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 174 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 174 G C 0.447 175.403 174.900 0.093 0.000 0.976 174 G CA 0.542 45.685 45.100 0.072 0.000 0.655 174 G HN 0.448 nan 8.290 nan 0.000 0.533 175 T N 2.545 117.175 114.554 0.126 0.000 2.928 175 T HA 0.407 4.757 4.350 0.000 0.000 0.305 175 T C -1.972 172.865 174.700 0.229 0.000 1.035 175 T CA -0.109 62.073 62.100 0.137 0.000 1.145 175 T CB 1.122 70.009 68.868 0.032 0.000 0.963 175 T HN 0.071 nan 8.240 nan 0.000 0.545 176 P HA 0.184 nan 4.420 nan 0.000 0.264 176 P C -0.529 176.852 177.300 0.136 0.000 1.236 176 P CA -0.174 62.992 63.100 0.110 0.000 0.811 176 P CB 0.054 31.798 31.700 0.075 0.000 0.840 177 A N 3.660 126.515 122.820 0.059 0.000 3.051 177 A HA 0.209 4.529 4.320 0.000 0.000 0.275 177 A C 0.856 178.421 177.584 -0.032 0.000 1.900 177 A CA 0.038 52.033 52.037 -0.069 0.000 1.496 177 A CB -1.187 17.627 19.000 -0.310 0.000 1.013 177 A HN 0.496 nan 8.150 nan 0.000 0.611 178 T N -1.293 113.287 114.554 0.043 0.000 2.922 178 T HA 0.384 4.734 4.350 0.000 0.000 0.285 178 T C 1.276 175.997 174.700 0.036 0.000 1.005 178 T CA -0.497 61.627 62.100 0.040 0.000 1.061 178 T CB 1.081 69.987 68.868 0.062 0.000 1.007 178 T HN 0.441 nan 8.240 nan 0.000 0.502 179 M N 1.875 121.489 119.600 0.023 0.000 2.110 179 M HA -0.225 4.255 4.480 0.000 0.000 0.257 179 M C 2.426 178.736 176.300 0.017 0.000 1.071 179 M CA 2.805 58.108 55.300 0.004 0.000 1.096 179 M CB -0.645 31.963 32.600 0.014 0.000 1.300 179 M HN 0.943 nan 8.290 nan 0.000 0.411 180 S N -0.536 115.194 115.700 0.050 0.000 2.382 180 S HA -0.250 4.220 4.470 0.000 0.000 0.228 180 S C 1.701 176.442 174.600 0.234 0.000 1.027 180 S CA 1.522 59.793 58.200 0.120 0.000 0.991 180 S CB -0.653 62.661 63.200 0.190 0.000 0.823 180 S HN 0.653 nan 8.310 nan 0.000 0.469 181 Q N 1.604 121.508 119.800 0.174 0.000 2.084 181 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 181 Q C 1.897 178.047 176.000 0.249 0.000 0.978 181 Q CA 1.920 57.840 55.803 0.195 0.000 0.844 181 Q CB -0.703 28.150 28.738 0.191 0.000 0.898 181 Q HN 0.738 nan 8.270 nan 0.000 0.426 182 I N 0.031 120.727 120.570 0.210 0.000 2.252 182 I HA -0.239 3.931 4.170 0.000 0.000 0.245 182 I C 2.224 178.461 176.117 0.200 0.000 1.102 182 I CA 0.902 62.325 61.300 0.205 0.000 1.385 182 I CB -0.542 37.474 38.000 0.026 0.000 1.064 182 I HN 0.329 nan 8.210 nan 0.000 0.414 183 A N 0.819 123.740 122.820 0.169 0.000 1.877 183 A HA -0.252 4.068 4.320 0.000 0.000 0.216 183 A C 2.412 180.274 177.584 0.464 0.000 1.186 183 A CA 1.716 53.868 52.037 0.193 0.000 0.620 183 A CB -0.551 18.368 19.000 -0.134 0.000 0.822 183 A HN 0.249 nan 8.150 nan 0.000 0.443 184 K N -0.076 120.679 120.400 0.592 0.000 2.063 184 K HA -0.219 4.101 4.320 0.000 0.000 0.208 184 K C 1.317 178.140 176.600 0.373 0.000 1.048 184 K CA 2.071 58.603 56.287 0.408 0.000 0.928 184 K CB -0.489 32.072 32.500 0.102 0.000 0.713 184 K HN 0.459 nan 8.250 nan 0.000 0.442 185 D N 0.486 121.055 120.400 0.282 0.000 2.077 185 D HA -0.142 4.498 4.640 0.000 0.000 0.196 185 D C 1.931 178.391 176.300 0.267 0.000 0.986 185 D CA 1.028 55.164 54.000 0.226 0.000 0.829 185 D CB -0.517 40.376 40.800 0.155 0.000 0.983 185 D HN 0.045 nan 8.370 nan 0.000 0.453 186 V N 0.764 120.839 119.914 0.268 0.000 2.453 186 V HA -0.268 3.852 4.120 0.000 0.000 0.252 186 V C 2.374 178.646 176.094 0.297 0.000 1.068 186 V CA 1.595 64.073 62.300 0.296 0.000 1.070 186 V CB -0.387 31.573 31.823 0.228 0.000 0.664 186 V HN 0.271 nan 8.190 nan 0.000 0.461 187 C N -0.522 118.933 119.300 0.259 0.000 2.440 187 C HA -0.103 4.357 4.460 0.000 0.000 0.278 187 C C 2.768 177.767 174.990 0.015 0.000 1.295 187 C CA 1.609 60.707 59.018 0.133 0.000 1.738 187 C CB -1.291 26.573 27.740 0.206 0.000 1.987 187 C HN 0.678 nan 8.230 nan 0.000 0.492 188 T N 0.974 115.613 114.554 0.142 0.000 2.746 188 T HA -0.178 4.172 4.350 0.000 0.000 0.267 188 T C 1.499 176.224 174.700 0.042 0.000 1.039 188 T CA 1.614 63.752 62.100 0.063 0.000 1.142 188 T CB -0.451 68.535 68.868 0.197 0.000 0.866 188 T HN 0.529 nan 8.240 nan 0.000 0.444 189 F N 1.898 121.873 119.950 0.042 0.000 2.126 189 F HA -0.036 4.491 4.527 0.000 0.000 0.299 189 F C 1.879 177.747 175.800 0.112 0.000 1.096 189 F CA 1.005 59.076 58.000 0.119 0.000 1.255 189 F CB -0.619 38.485 39.000 0.173 0.000 0.997 189 F HN 0.062 nan 8.300 nan 0.000 0.479 190 L N -0.133 121.022 121.223 -0.112 0.000 2.046 190 L HA -0.219 4.121 4.340 0.000 0.000 0.208 190 L C 2.652 179.330 176.870 -0.320 0.000 1.077 190 L CA 1.487 56.161 54.840 -0.277 0.000 0.747 190 L CB -0.716 41.274 42.059 -0.115 0.000 0.896 190 L HN 0.106 nan 8.230 nan 0.000 0.432 191 R N 0.067 120.397 120.500 -0.284 0.000 2.080 191 R HA -0.263 4.077 4.340 0.000 0.000 0.236 191 R C 2.047 178.150 176.300 -0.328 0.000 1.137 191 R CA 1.989 57.884 56.100 -0.341 0.000 0.943 191 R CB -1.215 28.763 30.300 -0.536 0.000 0.846 191 R HN 0.435 nan 8.270 nan 0.000 0.431 192 W N 0.846 121.876 121.300 -0.450 0.000 2.335 192 W HA -0.116 4.544 4.660 0.000 0.000 0.311 192 W C 2.051 178.331 176.519 -0.399 0.000 1.213 192 W CA 2.604 59.715 57.345 -0.390 0.000 1.274 192 W CB -0.852 28.398 29.460 -0.351 0.000 1.148 192 W HN 0.237 nan 8.180 nan 0.000 0.498 193 A N 0.646 122.999 122.820 -0.777 0.000 1.948 193 A HA -0.101 4.219 4.320 0.000 0.000 0.220 193 A C 2.105 179.198 177.584 -0.818 0.000 1.177 193 A CA 2.820 54.259 52.037 -0.996 0.000 0.636 193 A CB -1.482 17.004 19.000 -0.856 0.000 0.815 193 A HN 0.473 nan 8.150 nan 0.000 0.449 194 A N -0.103 122.363 122.820 -0.591 0.000 1.898 194 A HA 0.045 4.365 4.320 0.000 0.000 0.214 194 A C 1.192 178.588 177.584 -0.314 0.000 1.183 194 A CA 1.231 53.009 52.037 -0.432 0.000 0.622 194 A CB -0.173 18.693 19.000 -0.224 0.000 0.824 194 A HN 0.708 nan 8.150 nan 0.000 0.444 195 E N -0.875 119.126 120.200 -0.331 0.000 3.132 195 E HA 0.321 4.671 4.350 0.000 0.000 0.241 195 E C -2.562 173.878 176.600 -0.267 0.000 1.196 195 E CA -1.733 54.536 56.400 -0.218 0.000 0.869 195 E CB 1.045 30.701 29.700 -0.073 0.000 1.387 195 E HN 0.092 nan 8.360 nan 0.000 0.393 196 P HA -0.251 nan 4.420 nan 0.000 0.218 196 P C 1.141 178.410 177.300 -0.051 0.000 1.146 196 P CA 1.276 64.090 63.100 -0.476 0.000 0.813 196 P CB 0.165 31.568 31.700 -0.494 0.000 0.778 197 E N -1.243 118.932 120.200 -0.041 0.000 2.502 197 E HA -0.173 4.177 4.350 0.000 0.000 0.194 197 E C 1.616 178.253 176.600 0.062 0.000 1.062 197 E CA 0.300 56.715 56.400 0.025 0.000 0.867 197 E CB -1.262 28.431 29.700 -0.011 0.000 0.888 197 E HN 0.400 nan 8.360 nan 0.000 0.510 198 H N 2.474 121.538 119.070 -0.009 0.000 2.268 198 H HA -0.225 4.331 4.556 0.000 0.000 0.288 198 H C 0.768 176.128 175.328 0.054 0.000 1.088 198 H CA 2.800 58.855 56.048 0.012 0.000 1.182 198 H CB -0.031 29.734 29.762 0.004 0.000 1.348 198 H HN 0.153 nan 8.280 nan 0.000 0.499 199 D N 0.190 120.754 120.400 0.274 0.000 2.106 199 D HA -0.187 4.453 4.640 0.000 0.000 0.191 199 D C 2.451 178.792 176.300 0.069 0.000 0.997 199 D CA 1.553 55.674 54.000 0.201 0.000 0.834 199 D CB -0.638 40.334 40.800 0.286 0.000 0.956 199 D HN 0.575 nan 8.370 nan 0.000 0.448 200 Q N 0.341 120.183 119.800 0.070 0.000 2.096 200 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 200 Q C 2.260 178.257 176.000 -0.005 0.000 0.982 200 Q CA 1.159 56.983 55.803 0.034 0.000 0.850 200 Q CB 0.067 28.828 28.738 0.039 0.000 0.901 200 Q HN 0.112 nan 8.270 nan 0.000 0.422 201 R N 0.470 120.950 120.500 -0.033 0.000 2.096 201 R HA -0.179 4.161 4.340 0.000 0.000 0.240 201 R C 2.070 178.327 176.300 -0.072 0.000 1.139 201 R CA 2.035 58.098 56.100 -0.061 0.000 0.952 201 R CB -0.057 30.183 30.300 -0.099 0.000 0.854 201 R HN 0.250 nan 8.270 nan 0.000 0.436 202 K N -0.341 119.996 120.400 -0.105 0.000 2.148 202 K HA -0.142 4.178 4.320 0.000 0.000 0.204 202 K C 2.262 178.844 176.600 -0.029 0.000 1.050 202 K CA 1.003 57.242 56.287 -0.080 0.000 0.942 202 K CB -0.152 32.285 32.500 -0.106 0.000 0.724 202 K HN 0.154 nan 8.250 nan 0.000 0.446 203 R N 0.939 121.432 120.500 -0.013 0.000 2.075 203 R HA -0.046 4.294 4.340 0.000 0.000 0.232 203 R C 2.258 178.555 176.300 -0.004 0.000 1.126 203 R CA 1.267 57.367 56.100 0.001 0.000 0.963 203 R CB -0.043 30.263 30.300 0.011 0.000 0.858 203 R HN 0.147 nan 8.270 nan 0.000 0.435 204 M N -0.595 119.000 119.600 -0.009 0.000 2.080 204 M HA -0.104 4.376 4.480 0.000 0.000 0.260 204 M C 2.337 178.630 176.300 -0.012 0.000 1.068 204 M CA 1.892 57.186 55.300 -0.010 0.000 1.109 204 M CB -0.590 32.002 32.600 -0.012 0.000 1.342 204 M HN 0.398 nan 8.290 nan 0.000 0.405 205 G N 0.569 109.357 108.800 -0.019 0.000 2.469 205 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 205 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 205 G C 1.424 176.318 174.900 -0.011 0.000 1.136 205 G CA 0.947 46.036 45.100 -0.018 0.000 0.759 205 G HN 0.354 nan 8.290 nan 0.000 0.562 206 L N 0.583 121.801 121.223 -0.007 0.000 1.976 206 L HA 0.040 4.380 4.340 0.000 0.000 0.209 206 L C 2.802 179.672 176.870 -0.002 0.000 1.071 206 L CA 2.216 57.054 54.840 -0.002 0.000 0.746 206 L CB -0.536 41.524 42.059 0.002 0.000 0.890 206 L HN 0.166 nan 8.230 nan 0.000 0.432 207 K N -0.910 119.489 120.400 -0.001 0.000 2.063 207 K HA -0.217 4.103 4.320 0.000 0.000 0.208 207 K C 2.140 178.740 176.600 -0.001 0.000 1.048 207 K CA 1.726 58.013 56.287 -0.000 0.000 0.928 207 K CB -0.506 31.994 32.500 -0.000 0.000 0.713 207 K HN 0.382 nan 8.250 nan 0.000 0.442 208 M N 1.479 121.077 119.600 -0.003 0.000 2.108 208 M HA -0.178 4.302 4.480 0.000 0.000 0.261 208 M C 1.896 178.194 176.300 -0.003 0.000 1.066 208 M CA 1.700 56.998 55.300 -0.003 0.000 1.107 208 M CB -0.451 32.145 32.600 -0.007 0.000 1.356 208 M HN 0.192 nan 8.290 nan 0.000 0.406 209 L N -0.183 121.038 121.223 -0.003 0.000 2.046 209 L HA -0.237 4.103 4.340 0.000 0.000 0.208 209 L C 2.489 179.358 176.870 -0.001 0.000 1.077 209 L CA 0.924 55.762 54.840 -0.003 0.000 0.747 209 L CB -0.546 41.511 42.059 -0.003 0.000 0.896 209 L HN 0.344 nan 8.230 nan 0.000 0.432 210 L N -0.850 120.373 121.223 -0.000 0.000 1.988 210 L HA -0.217 4.123 4.340 0.000 0.000 0.207 210 L C 2.548 179.420 176.870 0.003 0.000 1.071 210 L CA 0.882 55.723 54.840 0.001 0.000 0.744 210 L CB -0.461 41.599 42.059 0.001 0.000 0.893 210 L HN 0.179 nan 8.230 nan 0.000 0.433 211 I N -0.207 120.365 120.570 0.003 0.000 2.194 211 I HA -0.338 3.832 4.170 0.000 0.000 0.246 211 I C 2.851 178.973 176.117 0.008 0.000 1.093 211 I CA 1.633 62.936 61.300 0.006 0.000 1.355 211 I CB -1.197 36.806 38.000 0.005 0.000 1.046 211 I HN 0.286 nan 8.210 nan 0.000 0.413 212 S N 0.467 116.171 115.700 0.006 0.000 2.368 212 S HA -0.139 4.331 4.470 0.000 0.000 0.225 212 S C 2.258 176.863 174.600 0.007 0.000 1.030 212 S CA 1.473 59.677 58.200 0.006 0.000 0.999 212 S CB -0.153 63.048 63.200 0.001 0.000 0.844 212 S HN 0.479 nan 8.310 nan 0.000 0.459 213 A N 1.482 124.304 122.820 0.004 0.000 1.883 213 A HA -0.029 4.291 4.320 0.000 0.000 0.217 213 A C 2.182 179.773 177.584 0.012 0.000 1.186 213 A CA 1.786 53.825 52.037 0.003 0.000 0.624 213 A CB -1.057 17.943 19.000 -0.000 0.000 0.822 213 A HN 0.570 nan 8.150 nan 0.000 0.444 214 L N -0.924 120.306 121.223 0.013 0.000 1.961 214 L HA -0.127 4.213 4.340 0.000 0.000 0.210 214 L C 2.294 179.182 176.870 0.030 0.000 1.072 214 L CA 2.162 57.012 54.840 0.017 0.000 0.749 214 L CB -0.707 41.358 42.059 0.011 0.000 0.889 214 L HN 0.329 nan 8.230 nan 0.000 0.432 215 L N -0.711 120.529 121.223 0.029 0.000 2.012 215 L HA -0.220 4.120 4.340 0.000 0.000 0.210 215 L C 2.423 179.327 176.870 0.057 0.000 1.073 215 L CA 2.512 57.376 54.840 0.039 0.000 0.748 215 L CB -1.197 40.880 42.059 0.030 0.000 0.891 215 L HN 0.413 nan 8.230 nan 0.000 0.431 216 T N -1.098 113.485 114.554 0.047 0.000 2.720 216 T HA -0.173 4.177 4.350 0.000 0.000 0.268 216 T C 1.992 176.755 174.700 0.106 0.000 1.037 216 T CA 1.651 63.787 62.100 0.060 0.000 1.144 216 T CB -0.324 68.558 68.868 0.022 0.000 0.864 216 T HN 0.405 nan 8.240 nan 0.000 0.444 217 S N 1.478 117.232 115.700 0.091 0.000 2.348 217 S HA -0.010 4.460 4.470 0.000 0.000 0.221 217 S C 2.084 176.800 174.600 0.193 0.000 1.033 217 S CA 1.017 59.301 58.200 0.139 0.000 1.010 217 S CB -0.571 62.679 63.200 0.084 0.000 0.891 217 S HN 0.367 nan 8.310 nan 0.000 0.442 218 L N 1.086 122.388 121.223 0.131 0.000 2.042 218 L HA -0.121 4.219 4.340 0.000 0.000 0.210 218 L C 2.269 179.250 176.870 0.184 0.000 1.076 218 L CA 1.139 56.061 54.840 0.137 0.000 0.749 218 L CB -0.662 41.444 42.059 0.078 0.000 0.893 218 L HN 0.280 nan 8.230 nan 0.000 0.432 219 L N -1.775 119.540 121.223 0.154 0.000 2.217 219 L HA -0.224 4.116 4.340 0.000 0.000 0.211 219 L C 2.548 179.516 176.870 0.164 0.000 1.107 219 L CA 1.089 56.012 54.840 0.139 0.000 0.783 219 L CB -0.522 41.604 42.059 0.111 0.000 0.919 219 L HN 0.238 nan 8.230 nan 0.000 0.442 220 Y N -0.518 119.829 120.300 0.080 0.000 2.200 220 Y HA -0.367 4.183 4.550 0.000 0.000 0.290 220 Y C 2.736 178.688 175.900 0.087 0.000 1.137 220 Y CA 1.669 59.806 58.100 0.062 0.000 1.163 220 Y CB -0.185 38.309 38.460 0.057 0.000 0.988 220 Y HN 0.113 nan 8.280 nan 0.000 0.518 221 Y N 0.520 120.798 120.300 -0.036 0.000 2.114 221 Y HA -0.337 4.213 4.550 0.000 0.000 0.284 221 Y C 2.238 178.109 175.900 -0.048 0.000 1.143 221 Y CA 2.150 60.200 58.100 -0.084 0.000 1.135 221 Y CB -0.547 37.913 38.460 -0.001 0.000 0.980 221 Y HN 0.141 nan 8.280 nan 0.000 0.499 222 M N 0.136 119.718 119.600 -0.030 0.000 2.108 222 M HA -0.249 4.231 4.480 0.000 0.000 0.261 222 M C 2.355 178.635 176.300 -0.034 0.000 1.066 222 M CA 1.909 57.185 55.300 -0.039 0.000 1.107 222 M CB -0.416 32.231 32.600 0.077 0.000 1.356 222 M HN 0.101 nan 8.290 nan 0.000 0.406 223 K N 0.619 120.997 120.400 -0.038 0.000 2.026 223 K HA -0.136 4.184 4.320 0.000 0.000 0.208 223 K C 2.008 178.606 176.600 -0.004 0.000 1.048 223 K CA 1.437 57.744 56.287 0.033 0.000 0.929 223 K CB -0.128 32.352 32.500 -0.034 0.000 0.713 223 K HN 0.241 nan 8.250 nan 0.000 0.439 224 R N -0.112 120.233 120.500 -0.259 0.000 2.081 224 R HA -0.151 4.189 4.340 0.000 0.000 0.235 224 R C 2.343 178.545 176.300 -0.164 0.000 1.131 224 R CA 1.587 57.531 56.100 -0.261 0.000 0.960 224 R CB -1.188 28.840 30.300 -0.452 0.000 0.856 224 R HN 0.491 nan 8.270 nan 0.000 0.436 225 H N 1.545 120.374 119.070 -0.403 0.000 2.265 225 H HA -0.085 4.471 4.556 0.000 0.000 0.295 225 H C 1.860 177.099 175.328 -0.148 0.000 1.084 225 H CA 1.979 57.811 56.048 -0.360 0.000 1.261 225 H CB 0.187 29.643 29.762 -0.510 0.000 1.360 225 H HN -0.117 nan 8.280 nan 0.000 0.487 226 K N -0.316 120.024 120.400 -0.101 0.000 2.057 226 K HA -0.156 4.164 4.320 0.000 0.000 0.207 226 K C 2.181 178.685 176.600 -0.159 0.000 1.049 226 K CA 1.282 57.480 56.287 -0.148 0.000 0.931 226 K CB -0.663 31.811 32.500 -0.043 0.000 0.714 226 K HN 0.465 nan 8.250 nan 0.000 0.440 227 W N 1.839 123.045 121.300 -0.157 0.000 2.595 227 W HA -0.097 4.563 4.660 0.000 0.000 0.257 227 W C 2.351 178.792 176.519 -0.130 0.000 1.267 227 W CA 1.239 58.510 57.345 -0.124 0.000 1.300 227 W CB -0.406 28.991 29.460 -0.105 0.000 1.120 227 W HN 0.149 nan 8.180 nan 0.000 0.618 228 S N -0.468 115.240 115.700 0.014 0.000 2.402 228 S HA -0.241 4.229 4.470 0.000 0.000 0.233 228 S C 1.786 176.356 174.600 -0.049 0.000 1.030 228 S CA 1.609 59.789 58.200 -0.034 0.000 1.003 228 S CB -1.148 61.990 63.200 -0.104 0.000 0.813 228 S HN 0.089 nan 8.310 nan 0.000 0.477 229 V N 2.255 122.107 119.914 -0.104 0.000 2.252 229 V HA -0.197 3.923 4.120 0.000 0.000 0.249 229 V C 2.582 178.635 176.094 -0.069 0.000 1.056 229 V CA 2.250 64.484 62.300 -0.108 0.000 1.022 229 V CB -0.862 30.864 31.823 -0.161 0.000 0.641 229 V HN 0.503 nan 8.190 nan 0.000 0.445 230 L N -1.096 120.091 121.223 -0.059 0.000 2.131 230 L HA -0.029 4.311 4.340 0.000 0.000 0.206 230 L C 2.629 179.535 176.870 0.060 0.000 1.087 230 L CA 0.936 55.771 54.840 -0.008 0.000 0.767 230 L CB -0.596 41.451 42.059 -0.020 0.000 0.917 230 L HN 0.182 nan 8.230 nan 0.000 0.441 231 K N 0.446 120.904 120.400 0.098 0.000 2.057 231 K HA -0.110 4.210 4.320 0.000 0.000 0.207 231 K C 2.144 178.768 176.600 0.040 0.000 1.049 231 K CA 1.838 58.175 56.287 0.084 0.000 0.931 231 K CB -0.344 32.206 32.500 0.082 0.000 0.714 231 K HN 0.410 nan 8.250 nan 0.000 0.440 232 S N 0.246 115.957 115.700 0.019 0.000 2.556 232 S HA 0.053 4.523 4.470 0.000 0.000 0.216 232 S C 0.845 175.447 174.600 0.004 0.000 0.970 232 S CA -0.457 57.749 58.200 0.009 0.000 0.912 232 S CB 0.077 63.277 63.200 0.000 0.000 0.790 232 S HN 0.152 nan 8.310 nan 0.000 0.504 233 R N 2.216 122.718 120.500 0.003 0.000 2.585 233 R HA 0.133 4.473 4.340 0.000 0.000 0.275 233 R C -0.637 175.666 176.300 0.005 0.000 1.018 233 R CA 0.477 56.575 56.100 -0.003 0.000 1.072 233 R CB 0.353 30.648 30.300 -0.009 0.000 0.953 233 R HN 0.301 nan 8.270 nan 0.000 0.419 234 K N 5.060 125.461 120.400 0.003 0.000 2.281 234 K HA 0.498 4.818 4.320 0.000 0.000 0.242 234 K C -0.457 176.150 176.600 0.010 0.000 0.971 234 K CA -0.891 55.401 56.287 0.008 0.000 0.834 234 K CB 2.063 34.568 32.500 0.008 0.000 1.181 234 K HN 0.624 nan 8.250 nan 0.000 0.435 235 M N -1.122 118.489 119.600 0.017 0.000 2.644 235 M HA 0.799 5.279 4.480 0.000 0.000 0.273 235 M C -1.922 174.402 176.300 0.038 0.000 1.253 235 M CA -0.943 54.372 55.300 0.025 0.000 0.852 235 M CB 2.388 35.003 32.600 0.024 0.000 1.708 235 M HN 0.648 nan 8.290 nan 0.000 0.471 236 A N 1.012 123.865 122.820 0.055 0.000 2.594 236 A HA 0.766 5.086 4.320 0.000 0.000 0.291 236 A C -2.516 175.154 177.584 0.144 0.000 1.105 236 A CA -0.540 51.545 52.037 0.079 0.000 0.694 236 A CB 1.730 20.758 19.000 0.047 0.000 1.291 236 A HN 0.946 nan 8.150 nan 0.000 0.410 237 Y N 1.469 121.768 120.300 -0.002 0.000 2.478 237 Y HA 0.560 5.110 4.550 0.000 0.000 0.329 237 Y C 0.006 175.905 175.900 -0.002 0.000 0.967 237 Y CA -0.918 57.181 58.100 -0.002 0.000 1.255 237 Y CB 0.888 39.347 38.460 -0.001 0.000 1.103 237 Y HN 0.567 nan 8.280 nan 0.000 0.497 238 R N 7.312 127.655 120.500 -0.262 0.000 2.790 238 R HA 0.301 4.641 4.340 0.000 0.000 0.274 238 R C -2.472 173.582 176.300 -0.411 0.000 1.334 238 R CA -1.622 54.301 56.100 -0.295 0.000 1.543 238 R CB 0.112 30.335 30.300 -0.129 0.000 1.154 238 R HN 0.514 nan 8.270 nan 0.000 0.601 239 P HA 0.243 nan 4.420 nan 0.000 0.274 239 P C -2.306 174.856 177.300 -0.231 0.000 1.237 239 P CA -1.132 61.685 63.100 -0.473 0.000 0.793 239 P CB 0.223 31.590 31.700 -0.555 0.000 0.977 240 P HA 0.075 nan 4.420 nan 0.000 0.271 240 P C -0.668 176.592 177.300 -0.067 0.000 1.233 240 P CA -0.245 62.806 63.100 -0.082 0.000 0.789 240 P CB 0.322 31.991 31.700 -0.053 0.000 0.951 241 K N 0.000 120.371 120.400 -0.049 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 241 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543