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 3h1l_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 0.002 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 E N 1.135 121.332 120.200 -0.005 0.000 2.542 2 E HA 0.528 4.878 4.350 0.000 0.000 0.224 2 E C -0.232 176.356 176.600 -0.020 0.000 1.110 2 E CA -0.211 56.182 56.400 -0.012 0.000 1.350 2 E CB 1.174 30.867 29.700 -0.012 0.000 1.302 2 E HN 0.241 nan 8.360 nan 0.000 0.435 3 L N 2.551 123.762 121.223 -0.020 0.000 2.325 3 L HA 0.405 4.745 4.340 0.000 0.000 0.279 3 L C -0.010 176.831 176.870 -0.048 0.000 1.054 3 L CA -0.347 54.472 54.840 -0.035 0.000 0.804 3 L CB 1.009 43.055 42.059 -0.021 0.000 1.200 3 L HN 0.306 nan 8.230 nan 0.000 0.436 4 E N 3.520 123.662 120.200 -0.097 0.000 2.372 4 E HA 0.356 4.706 4.350 0.000 0.000 0.279 4 E C -1.711 174.771 176.600 -0.198 0.000 0.946 4 E CA -0.997 55.340 56.400 -0.104 0.000 0.769 4 E CB 2.379 32.046 29.700 -0.056 0.000 1.230 4 E HN 0.284 nan 8.360 nan 0.000 0.442 5 L N 2.229 123.404 121.223 -0.079 0.000 2.275 5 L HA 0.387 4.727 4.340 0.000 0.000 0.288 5 L C -1.086 175.912 176.870 0.212 0.000 1.046 5 L CA -0.127 54.695 54.840 -0.030 0.000 0.805 5 L CB 0.640 42.650 42.059 -0.082 0.000 1.193 5 L HN 0.621 nan 8.230 nan 0.000 0.426 6 H N 5.310 124.516 119.070 0.227 0.000 2.473 6 H HA 0.417 4.973 4.556 -0.000 0.000 0.327 6 H C -2.032 173.482 175.328 0.310 0.000 1.105 6 H CA -1.963 54.230 56.048 0.242 0.000 1.280 6 H CB 0.905 30.749 29.762 0.137 0.000 1.450 6 H HN 0.575 nan 8.280 nan 0.000 0.492 7 P HA 0.060 nan 4.420 nan 0.000 0.272 7 P C -2.458 174.948 177.300 0.176 0.000 1.223 7 P CA -1.164 62.024 63.100 0.147 0.000 0.784 7 P CB 0.863 32.610 31.700 0.079 0.000 0.923 8 P HA 0.311 nan 4.420 nan 0.000 0.302 8 P C -1.073 176.204 177.300 -0.039 0.000 1.307 8 P CA -0.573 62.504 63.100 -0.038 0.000 0.754 8 P CB 0.599 32.156 31.700 -0.239 0.000 1.298 9 A N 0.170 122.885 122.820 -0.174 0.000 2.399 9 A HA 0.549 4.869 4.320 0.000 0.000 0.327 9 A C -0.494 176.956 177.584 -0.223 0.000 1.367 9 A CA -0.580 51.427 52.037 -0.050 0.000 0.842 9 A CB -0.801 18.200 19.000 0.002 0.000 1.142 9 A HN 0.269 nan 8.150 nan 0.000 0.495 10 F N 2.885 122.711 119.950 -0.207 0.000 2.410 10 F HA 0.396 4.923 4.527 0.000 0.000 0.334 10 F C -1.421 174.047 175.800 -0.553 0.000 1.134 10 F CA -1.876 55.811 58.000 -0.523 0.000 1.227 10 F CB 0.606 39.002 39.000 -1.006 0.000 1.194 10 F HN 0.383 nan 8.300 nan 0.000 0.571 11 P HA 0.067 nan 4.420 nan 0.000 0.232 11 P C -1.323 175.830 177.300 -0.245 0.000 1.814 11 P CA -0.358 62.621 63.100 -0.201 0.000 1.085 11 P CB -0.435 31.183 31.700 -0.137 0.000 1.901 12 W N 1.437 122.651 121.300 -0.143 0.000 2.193 12 W HA 0.049 4.709 4.660 -0.000 0.000 0.338 12 W C 1.994 178.355 176.519 -0.263 0.000 1.310 12 W CA 0.078 57.247 57.345 -0.294 0.000 1.243 12 W CB -0.206 28.849 29.460 -0.674 0.000 1.165 12 W HN 0.288 nan 8.180 nan 0.000 0.566 13 S N 0.551 116.279 115.700 0.047 0.000 2.440 13 S HA -0.270 4.200 4.470 0.000 0.000 0.238 13 S C 1.193 175.862 174.600 0.116 0.000 1.010 13 S CA 1.596 59.843 58.200 0.079 0.000 0.972 13 S CB -0.762 62.513 63.200 0.125 0.000 0.774 13 S HN 0.703 nan 8.310 nan 0.000 0.501 14 H N -0.988 118.208 119.070 0.210 0.000 2.507 14 H HA 0.471 5.027 4.556 0.000 0.000 0.294 14 H C 1.475 176.938 175.328 0.226 0.000 1.064 14 H CA 0.186 56.352 56.048 0.197 0.000 1.138 14 H CB -0.454 29.358 29.762 0.083 0.000 1.515 14 H HN 0.437 nan 8.280 nan 0.000 0.547 15 G N 0.928 109.755 108.800 0.045 0.000 2.464 15 G HA2 -0.013 3.947 3.960 0.000 0.000 0.217 15 G HA3 -0.013 3.947 3.960 0.000 0.000 0.217 15 G C 1.000 175.971 174.900 0.119 0.000 1.138 15 G CA 0.260 45.423 45.100 0.105 0.000 0.793 15 G HN 0.520 nan 8.290 nan 0.000 0.539 16 G N 0.725 109.587 108.800 0.104 0.000 2.544 16 G HA2 0.372 4.332 3.960 0.000 0.000 0.242 16 G HA3 0.372 4.332 3.960 0.000 0.000 0.242 16 G C -0.590 174.351 174.900 0.068 0.000 1.247 16 G CA -0.375 44.770 45.100 0.076 0.000 0.840 16 G HN 0.064 nan 8.290 nan 0.000 0.578 17 P HA -0.057 nan 4.420 nan 0.000 0.222 17 P C 1.163 178.466 177.300 0.004 0.000 1.147 17 P CA 0.943 64.050 63.100 0.012 0.000 0.790 17 P CB 0.318 32.022 31.700 0.006 0.000 0.780 18 L N -0.991 120.245 121.223 0.021 0.000 2.808 18 L HA 0.199 4.539 4.340 0.000 0.000 0.246 18 L C 0.275 177.172 176.870 0.044 0.000 1.153 18 L CA 0.014 54.866 54.840 0.020 0.000 0.956 18 L CB 0.206 42.274 42.059 0.014 0.000 1.270 18 L HN -0.175 nan 8.230 nan 0.000 0.528 19 S N 1.192 116.940 115.700 0.079 0.000 2.430 19 S HA 0.599 5.069 4.470 0.000 0.000 0.289 19 S C 0.506 175.235 174.600 0.215 0.000 1.143 19 S CA -0.591 57.684 58.200 0.125 0.000 1.067 19 S CB 1.751 65.032 63.200 0.134 0.000 0.964 19 S HN 0.256 nan 8.310 nan 0.000 0.485 20 A N 3.681 126.608 122.820 0.179 0.000 2.280 20 A HA 0.579 4.899 4.320 0.000 0.000 0.268 20 A C 0.213 177.961 177.584 0.274 0.000 1.111 20 A CA -0.573 51.608 52.037 0.240 0.000 0.814 20 A CB 0.100 19.161 19.000 0.101 0.000 1.093 20 A HN 0.827 nan 8.150 nan 0.000 0.498 21 L N 0.290 121.662 121.223 0.249 0.000 2.395 21 L HA 0.156 4.496 4.340 0.000 0.000 0.269 21 L C 0.003 177.003 176.870 0.216 0.000 1.133 21 L CA -0.386 54.557 54.840 0.172 0.000 0.812 21 L CB 0.695 42.794 42.059 0.067 0.000 1.125 21 L HN 0.723 nan 8.230 nan 0.000 0.452 22 D N 1.342 121.863 120.400 0.202 0.000 2.435 22 D HA 0.017 4.657 4.640 0.000 0.000 0.230 22 D C 1.296 177.701 176.300 0.174 0.000 1.215 22 D CA 0.214 54.303 54.000 0.148 0.000 0.947 22 D CB 0.237 41.113 40.800 0.128 0.000 1.048 22 D HN 0.406 nan 8.370 nan 0.000 0.512 23 H N 1.215 120.274 119.070 -0.017 0.000 2.518 23 H HA -0.110 4.446 4.556 0.000 0.000 0.294 23 H C 1.475 176.745 175.328 -0.096 0.000 1.083 23 H CA 0.782 56.784 56.048 -0.075 0.000 1.264 23 H CB 0.576 30.294 29.762 -0.074 0.000 1.370 23 H HN 0.323 nan 8.280 nan 0.000 0.560 24 S N -0.250 115.480 115.700 0.049 0.000 2.377 24 S HA -0.133 4.337 4.470 0.000 0.000 0.223 24 S C 2.226 176.786 174.600 -0.067 0.000 1.030 24 S CA 0.858 59.039 58.200 -0.031 0.000 0.970 24 S CB -0.039 63.145 63.200 -0.026 0.000 0.830 24 S HN 0.316 nan 8.310 nan 0.000 0.473 25 S N 0.906 116.595 115.700 -0.018 0.000 2.447 25 S HA -0.004 4.466 4.470 0.000 0.000 0.233 25 S C 1.704 176.301 174.600 -0.005 0.000 1.006 25 S CA 0.586 58.778 58.200 -0.014 0.000 0.957 25 S CB -0.252 62.992 63.200 0.073 0.000 0.773 25 S HN 0.296 nan 8.310 nan 0.000 0.507 26 V N 1.467 121.374 119.914 -0.012 0.000 2.649 26 V HA 0.066 4.186 4.120 0.000 0.000 0.248 26 V C 2.548 178.602 176.094 -0.066 0.000 1.054 26 V CA 1.467 63.762 62.300 -0.007 0.000 1.073 26 V CB -0.601 31.128 31.823 -0.156 0.000 0.699 26 V HN 0.438 nan 8.190 nan 0.000 0.463 27 R N 0.166 120.590 120.500 -0.125 0.000 2.081 27 R HA -0.136 4.204 4.340 0.000 0.000 0.235 27 R C 2.531 178.791 176.300 -0.065 0.000 1.131 27 R CA 1.515 57.547 56.100 -0.113 0.000 0.960 27 R CB -0.109 30.058 30.300 -0.223 0.000 0.856 27 R HN 0.411 nan 8.270 nan 0.000 0.436 28 R N -0.684 119.710 120.500 -0.177 0.000 2.066 28 R HA -0.059 4.281 4.340 0.000 0.000 0.232 28 R C 2.392 178.601 176.300 -0.150 0.000 1.131 28 R CA 1.303 57.228 56.100 -0.292 0.000 0.955 28 R CB -0.642 29.250 30.300 -0.678 0.000 0.851 28 R HN 0.379 nan 8.270 nan 0.000 0.432 29 G N 1.278 110.021 108.800 -0.097 0.000 2.513 29 G HA2 -0.353 3.607 3.960 0.000 0.000 0.219 29 G HA3 -0.353 3.607 3.960 0.000 0.000 0.219 29 G C 1.233 175.854 174.900 -0.465 0.000 1.160 29 G CA 1.008 46.073 45.100 -0.058 0.000 0.767 29 G HN 0.319 nan 8.290 nan 0.000 0.571 30 F N 1.328 120.722 119.950 -0.927 0.000 2.091 30 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 30 F C 2.751 178.261 175.800 -0.483 0.000 1.103 30 F CA 2.355 59.665 58.000 -1.149 0.000 1.228 30 F CB -0.634 37.984 39.000 -0.636 0.000 0.984 30 F HN 0.293 nan 8.300 nan 0.000 0.477 31 Q N 0.023 119.511 119.800 -0.521 0.000 2.061 31 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 31 Q C 2.232 178.014 176.000 -0.364 0.000 0.984 31 Q CA 2.532 58.073 55.803 -0.436 0.000 0.846 31 Q CB -0.313 28.379 28.738 -0.076 0.000 0.902 31 Q HN 0.403 nan 8.270 nan 0.000 0.421 32 V N 0.313 120.113 119.914 -0.190 0.000 2.255 32 V HA -0.297 3.823 4.120 0.000 0.000 0.247 32 V C 2.053 178.036 176.094 -0.184 0.000 1.051 32 V CA 2.225 64.456 62.300 -0.114 0.000 1.018 32 V CB -0.977 30.855 31.823 0.015 0.000 0.641 32 V HN 0.505 nan 8.190 nan 0.000 0.445 33 Y N 1.410 121.522 120.300 -0.314 0.000 2.114 33 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 33 Y C 2.673 178.368 175.900 -0.342 0.000 1.143 33 Y CA 2.308 60.270 58.100 -0.230 0.000 1.135 33 Y CB -0.445 37.941 38.460 -0.123 0.000 0.980 33 Y HN 0.161 nan 8.280 nan 0.000 0.499 34 K N -0.048 119.821 120.400 -0.884 0.000 2.103 34 K HA -0.240 4.080 4.320 0.000 0.000 0.207 34 K C 1.747 177.993 176.600 -0.590 0.000 1.048 34 K CA 2.186 57.927 56.287 -0.911 0.000 0.930 34 K CB -0.172 31.683 32.500 -1.075 0.000 0.716 34 K HN 0.549 nan 8.250 nan 0.000 0.444 35 Q N -0.740 118.792 119.800 -0.448 0.000 2.319 35 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 35 Q C 1.296 177.145 176.000 -0.252 0.000 0.884 35 Q CA 0.016 55.640 55.803 -0.299 0.000 0.938 35 Q CB 1.150 29.751 28.738 -0.229 0.000 1.098 35 Q HN 0.122 nan 8.270 nan 0.000 0.517 36 V N -1.716 118.040 119.914 -0.264 0.000 3.161 36 V HA -0.093 4.027 4.120 0.000 0.000 0.221 36 V C 1.802 177.808 176.094 -0.148 0.000 1.296 36 V CA 0.483 62.667 62.300 -0.192 0.000 1.306 36 V CB -0.037 31.685 31.823 -0.168 0.000 1.171 36 V HN 0.325 nan 8.190 nan 0.000 0.513 37 C N 1.585 120.820 119.300 -0.107 0.000 2.457 37 C HA -0.053 4.407 4.460 0.000 0.000 0.278 37 C C 3.025 178.011 174.990 -0.007 0.000 1.309 37 C CA 0.943 60.008 59.018 0.078 0.000 1.735 37 C CB -1.110 26.832 27.740 0.336 0.000 1.992 37 C HN 0.697 nan 8.230 nan 0.000 0.493 38 S N 1.923 117.359 115.700 -0.440 0.000 2.571 38 S HA 0.007 4.477 4.470 0.000 0.000 0.245 38 S C 1.558 176.034 174.600 -0.206 0.000 0.976 38 S CA 1.063 58.978 58.200 -0.476 0.000 0.954 38 S CB -0.444 62.175 63.200 -0.969 0.000 0.756 38 S HN 0.664 nan 8.310 nan 0.000 0.535 39 A N -0.221 122.501 122.820 -0.163 0.000 2.072 39 A HA 0.205 4.525 4.320 0.000 0.000 0.216 39 A C 1.932 179.455 177.584 -0.103 0.000 1.156 39 A CA 0.895 52.847 52.037 -0.142 0.000 0.701 39 A CB -0.574 18.353 19.000 -0.121 0.000 0.816 39 A HN 0.738 nan 8.150 nan 0.000 0.458 40 C N -2.267 117.016 119.300 -0.029 0.000 4.049 40 C HA 0.316 4.776 4.460 0.000 0.000 0.493 40 C C 0.250 175.270 174.990 0.050 0.000 1.535 40 C CA -0.739 58.330 59.018 0.084 0.000 2.218 40 C CB -0.599 27.093 27.740 -0.080 0.000 3.323 40 C HN 0.514 nan 8.230 nan 0.000 0.654 41 H N 2.523 121.725 119.070 0.220 0.000 2.519 41 H HA 0.410 4.966 4.556 0.000 0.000 0.316 41 H C 0.257 175.785 175.328 0.333 0.000 1.065 41 H CA 0.378 56.587 56.048 0.270 0.000 1.264 41 H CB 1.531 31.464 29.762 0.285 0.000 1.413 41 H HN 0.425 nan 8.280 nan 0.000 0.465 42 S N 2.489 118.433 115.700 0.408 0.000 2.617 42 S HA 0.331 4.801 4.470 0.000 0.000 0.269 42 S C 0.531 175.323 174.600 0.321 0.000 1.292 42 S CA -0.851 57.557 58.200 0.346 0.000 1.010 42 S CB 1.437 64.789 63.200 0.254 0.000 0.944 42 S HN 0.692 nan 8.310 nan 0.000 0.536 43 M N 1.680 121.467 119.600 0.312 0.000 3.269 43 M HA 0.308 4.788 4.480 0.000 0.000 0.340 43 M C -0.470 175.942 176.300 0.188 0.000 1.662 43 M CA -0.224 55.204 55.300 0.212 0.000 0.547 43 M CB 0.321 33.032 32.600 0.186 0.000 1.449 43 M HN 0.695 nan 8.290 nan 0.000 0.459 44 D N 0.809 121.273 120.400 0.107 0.000 2.239 44 D HA -0.192 4.448 4.640 0.000 0.000 0.202 44 D C 0.404 176.558 176.300 -0.244 0.000 0.993 44 D CA 1.835 55.768 54.000 -0.112 0.000 0.874 44 D CB -0.060 40.537 40.800 -0.338 0.000 0.922 44 D HN 0.616 nan 8.370 nan 0.000 0.464 45 Y N -0.176 120.150 120.300 0.043 0.000 2.524 45 Y HA 0.220 4.770 4.550 0.000 0.000 0.266 45 Y C 0.503 176.372 175.900 -0.051 0.000 1.180 45 Y CA -0.297 57.839 58.100 0.059 0.000 1.244 45 Y CB 0.524 38.964 38.460 -0.033 0.000 1.125 45 Y HN -0.289 nan 8.280 nan 0.000 0.524 46 V N 0.047 119.876 119.914 -0.142 0.000 2.815 46 V HA 0.905 5.025 4.120 0.000 0.000 0.314 46 V C -0.117 175.353 176.094 -1.041 0.000 1.064 46 V CA -1.174 60.787 62.300 -0.565 0.000 0.952 46 V CB 1.593 33.047 31.823 -0.615 0.000 1.020 46 V HN 0.109 nan 8.190 nan 0.000 0.439 47 A N 1.284 123.491 122.820 -1.021 0.000 2.556 47 A HA 0.779 5.099 4.320 0.000 0.000 0.294 47 A C -0.017 177.243 177.584 -0.539 0.000 1.091 47 A CA -0.531 50.944 52.037 -0.937 0.000 0.704 47 A CB 0.844 19.289 19.000 -0.924 0.000 1.300 47 A HN 0.593 nan 8.150 nan 0.000 0.406 48 F N 0.820 120.663 119.950 -0.180 0.000 2.184 48 F HA -0.295 4.232 4.527 0.000 0.000 0.301 48 F C 2.729 178.478 175.800 -0.084 0.000 1.076 48 F CA 2.397 60.398 58.000 0.001 0.000 1.295 48 F CB -0.192 38.842 39.000 0.057 0.000 1.026 48 F HN 0.789 nan 8.300 nan 0.000 0.494 49 R N 0.443 120.971 120.500 0.046 0.000 2.120 49 R HA -0.133 4.207 4.340 0.000 0.000 0.234 49 R C 1.604 177.901 176.300 -0.005 0.000 1.123 49 R CA 1.642 57.746 56.100 0.006 0.000 0.975 49 R CB -0.958 29.326 30.300 -0.028 0.000 0.866 49 R HN 0.248 nan 8.270 nan 0.000 0.446 50 N N 1.302 119.979 118.700 -0.038 0.000 2.272 50 N HA -0.109 4.631 4.740 0.000 0.000 0.185 50 N C 1.840 177.467 175.510 0.195 0.000 1.014 50 N CA 1.121 54.212 53.050 0.068 0.000 0.870 50 N CB -0.109 38.388 38.487 0.017 0.000 0.975 50 N HN 0.335 nan 8.380 nan 0.000 0.433 51 L N 0.792 122.036 121.223 0.035 0.000 2.217 51 L HA 0.079 4.419 4.340 0.000 0.000 0.211 51 L C 0.862 177.707 176.870 -0.042 0.000 1.107 51 L CA 0.210 54.975 54.840 -0.126 0.000 0.783 51 L CB -0.179 41.637 42.059 -0.406 0.000 0.919 51 L HN 0.022 nan 8.230 nan 0.000 0.442 52 I N 1.099 121.673 120.570 0.006 0.000 2.741 52 I HA -0.077 4.093 4.170 0.000 0.000 0.288 52 I C 1.530 177.670 176.117 0.039 0.000 1.192 52 I CA 0.927 62.246 61.300 0.032 0.000 1.426 52 I CB 0.060 38.080 38.000 0.034 0.000 1.367 52 I HN 0.410 nan 8.210 nan 0.000 0.563 53 G N 4.093 112.915 108.800 0.037 0.000 2.189 53 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 53 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 53 G C 0.625 175.559 174.900 0.056 0.000 0.975 53 G CA 0.543 45.672 45.100 0.048 0.000 0.644 53 G HN 0.486 nan 8.290 nan 0.000 0.537 54 V N 0.036 119.943 119.914 -0.011 0.000 2.721 54 V HA 0.204 4.324 4.120 0.000 0.000 0.236 54 V C 2.436 178.357 176.094 -0.287 0.000 1.116 54 V CA 2.878 65.083 62.300 -0.157 0.000 1.148 54 V CB 0.554 32.251 31.823 -0.210 0.000 0.886 54 V HN 0.858 nan 8.190 nan 0.000 0.490 55 T N -3.444 110.964 114.554 -0.244 0.000 2.969 55 T HA 0.291 4.641 4.350 0.000 0.000 0.258 55 T C 0.344 174.889 174.700 -0.258 0.000 0.962 55 T CA 0.017 61.974 62.100 -0.238 0.000 0.903 55 T CB 0.208 68.908 68.868 -0.281 0.000 1.177 55 T HN 0.441 nan 8.240 nan 0.000 0.511 56 H N 1.628 120.596 119.070 -0.170 0.000 2.894 56 H HA 0.669 5.225 4.556 0.000 0.000 0.368 56 H C 0.053 175.348 175.328 -0.054 0.000 1.181 56 H CA -0.446 55.539 56.048 -0.104 0.000 1.146 56 H CB 1.552 31.240 29.762 -0.123 0.000 1.839 56 H HN 0.240 nan 8.280 nan 0.000 0.557 57 T N -2.338 112.269 114.554 0.088 0.000 2.874 57 T HA 0.099 4.449 4.350 0.000 0.000 0.281 57 T C 1.267 176.006 174.700 0.065 0.000 0.994 57 T CA -0.550 61.582 62.100 0.053 0.000 1.015 57 T CB 1.252 70.140 68.868 0.034 0.000 1.028 57 T HN 0.813 nan 8.240 nan 0.000 0.523 58 E N 1.016 121.242 120.200 0.044 0.000 2.118 58 E HA -0.136 4.214 4.350 0.000 0.000 0.195 58 E C 2.206 178.828 176.600 0.037 0.000 0.992 58 E CA 1.405 57.828 56.400 0.038 0.000 0.804 58 E CB -0.667 29.050 29.700 0.027 0.000 0.741 58 E HN 0.803 nan 8.360 nan 0.000 0.458 59 A N 1.064 123.905 122.820 0.036 0.000 1.841 59 A HA -0.279 4.041 4.320 0.000 0.000 0.216 59 A C 2.020 179.632 177.584 0.046 0.000 1.199 59 A CA 1.893 53.950 52.037 0.032 0.000 0.621 59 A CB -0.837 18.180 19.000 0.029 0.000 0.835 59 A HN 0.386 nan 8.150 nan 0.000 0.445 60 E N -0.449 119.793 120.200 0.070 0.000 2.068 60 E HA -0.266 4.084 4.350 0.000 0.000 0.207 60 E C 2.355 179.014 176.600 0.098 0.000 1.032 60 E CA 1.348 57.815 56.400 0.111 0.000 0.839 60 E CB -0.409 29.401 29.700 0.184 0.000 0.758 60 E HN 0.613 nan 8.360 nan 0.000 0.457 61 A N 1.555 124.422 122.820 0.079 0.000 1.873 61 A HA -0.311 4.009 4.320 0.000 0.000 0.218 61 A C 2.092 179.709 177.584 0.056 0.000 1.193 61 A CA 2.102 54.173 52.037 0.057 0.000 0.629 61 A CB -0.589 18.440 19.000 0.048 0.000 0.826 61 A HN 0.147 nan 8.150 nan 0.000 0.447 62 K N -0.516 119.897 120.400 0.021 0.000 2.063 62 K HA -0.121 4.199 4.320 0.000 0.000 0.208 62 K C 2.143 178.709 176.600 -0.056 0.000 1.048 62 K CA 1.361 57.632 56.287 -0.026 0.000 0.928 62 K CB -0.339 32.153 32.500 -0.013 0.000 0.713 62 K HN 0.389 nan 8.250 nan 0.000 0.442 63 A N 1.193 124.006 122.820 -0.013 0.000 1.930 63 A HA -0.088 4.232 4.320 0.000 0.000 0.217 63 A C 2.098 179.672 177.584 -0.017 0.000 1.175 63 A CA 0.963 52.993 52.037 -0.013 0.000 0.627 63 A CB -0.487 18.524 19.000 0.018 0.000 0.815 63 A HN 0.350 nan 8.150 nan 0.000 0.443 64 L N -0.902 120.341 121.223 0.032 0.000 2.127 64 L HA -0.209 4.131 4.340 0.000 0.000 0.211 64 L C 2.859 179.687 176.870 -0.070 0.000 1.089 64 L CA 1.164 56.077 54.840 0.122 0.000 0.757 64 L CB -0.209 42.019 42.059 0.281 0.000 0.899 64 L HN 0.451 nan 8.230 nan 0.000 0.434 65 A N -1.208 121.328 122.820 -0.473 0.000 2.081 65 A HA -0.071 4.249 4.320 0.000 0.000 0.214 65 A C 1.945 179.227 177.584 -0.502 0.000 1.158 65 A CA 0.545 51.894 52.037 -1.147 0.000 0.724 65 A CB -0.152 18.126 19.000 -1.203 0.000 0.826 65 A HN 0.417 nan 8.150 nan 0.000 0.463 66 E N 0.008 120.054 120.200 -0.256 0.000 2.481 66 E HA -0.048 4.302 4.350 0.000 0.000 0.195 66 E C 0.996 177.540 176.600 -0.093 0.000 1.047 66 E CA 0.196 56.512 56.400 -0.141 0.000 0.867 66 E CB 0.039 29.687 29.700 -0.085 0.000 0.858 66 E HN 0.669 nan 8.360 nan 0.000 0.513 67 E N 0.526 120.673 120.200 -0.088 0.000 2.511 67 E HA -0.014 4.336 4.350 0.000 0.000 0.196 67 E C 0.012 176.595 176.600 -0.029 0.000 1.066 67 E CA 0.172 56.551 56.400 -0.035 0.000 0.871 67 E CB 0.555 30.255 29.700 -0.000 0.000 0.863 67 E HN -0.015 nan 8.360 nan 0.000 0.520 68 V N 1.127 121.009 119.914 -0.054 0.000 2.815 68 V HA 0.215 4.335 4.120 0.000 0.000 0.314 68 V C 0.079 176.160 176.094 -0.022 0.000 1.064 68 V CA -0.954 61.336 62.300 -0.017 0.000 0.952 68 V CB 2.203 34.042 31.823 0.027 0.000 1.020 68 V HN -0.047 nan 8.190 nan 0.000 0.439 69 E N 1.690 121.888 120.200 -0.002 0.000 2.197 69 E HA 0.534 4.884 4.350 0.000 0.000 0.281 69 E C -1.324 175.277 176.600 0.001 0.000 0.995 69 E CA -0.238 56.160 56.400 -0.002 0.000 0.808 69 E CB 2.114 31.815 29.700 0.002 0.000 1.093 69 E HN 0.468 nan 8.360 nan 0.000 0.394 70 V N 2.827 122.734 119.914 -0.011 0.000 2.540 70 V HA 0.233 4.353 4.120 0.000 0.000 0.302 70 V C 0.160 176.211 176.094 -0.072 0.000 1.035 70 V CA -0.975 61.313 62.300 -0.020 0.000 0.873 70 V CB 1.736 33.551 31.823 -0.014 0.000 0.992 70 V HN 0.583 nan 8.190 nan 0.000 0.428 71 Q N 2.369 122.120 119.800 -0.082 0.000 2.314 71 Q HA 0.323 4.663 4.340 0.000 0.000 0.258 71 Q C -1.054 174.798 176.000 -0.247 0.000 0.954 71 Q CA 0.172 55.883 55.803 -0.154 0.000 0.890 71 Q CB 1.228 29.907 28.738 -0.100 0.000 1.210 71 Q HN 0.874 nan 8.270 nan 0.000 0.410 72 D N 1.027 121.130 120.400 -0.494 0.000 2.837 72 D HA 0.800 5.440 4.640 0.000 0.000 0.294 72 D C -0.688 175.203 176.300 -0.681 0.000 1.158 72 D CA 0.673 54.320 54.000 -0.588 0.000 1.073 72 D CB 1.632 41.989 40.800 -0.738 0.000 1.419 72 D HN 0.789 nan 8.370 nan 0.000 0.584 73 G N -0.079 108.438 108.800 -0.472 0.000 2.422 73 G HA2 0.118 4.078 3.960 0.000 0.000 0.607 73 G HA3 0.118 4.078 3.960 0.000 0.000 0.607 73 G C -2.489 172.419 174.900 0.013 0.000 1.270 73 G CA -0.380 44.671 45.100 -0.082 0.000 0.992 73 G HN 0.561 nan 8.290 nan 0.000 0.499 74 P HA 0.452 nan 4.420 nan 0.000 0.276 74 P C -0.325 177.113 177.300 0.229 0.000 1.261 74 P CA 0.289 63.471 63.100 0.136 0.000 0.800 74 P CB 0.888 32.637 31.700 0.082 0.000 1.066 75 D N 0.389 120.938 120.400 0.248 0.000 2.312 75 D HA 0.026 4.666 4.640 0.000 0.000 0.290 75 D C 0.945 177.283 176.300 0.064 0.000 1.170 75 D CA 0.152 54.239 54.000 0.145 0.000 1.085 75 D CB -0.536 40.264 40.800 -0.000 0.000 1.154 75 D HN 0.189 nan 8.370 nan 0.000 0.535 76 E N -1.153 119.055 120.200 0.012 0.000 2.216 76 E HA 0.056 4.406 4.350 0.000 0.000 0.192 76 E C 0.556 177.164 176.600 0.014 0.000 0.988 76 E CA 0.574 56.978 56.400 0.008 0.000 0.834 76 E CB -0.231 29.462 29.700 -0.012 0.000 0.772 76 E HN 0.322 nan 8.360 nan 0.000 0.479 77 N N 0.221 118.931 118.700 0.017 0.000 2.279 77 N HA 0.131 4.871 4.740 0.000 0.000 0.226 77 N C 0.320 175.850 175.510 0.034 0.000 1.126 77 N CA 0.629 53.691 53.050 0.019 0.000 0.846 77 N CB 1.037 39.532 38.487 0.013 0.000 1.050 77 N HN 0.155 nan 8.380 nan 0.000 0.502 78 G N 1.261 110.089 108.800 0.046 0.000 2.338 78 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 78 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 78 G C -0.455 174.484 174.900 0.066 0.000 1.040 78 G CA 0.167 45.300 45.100 0.054 0.000 1.004 78 G HN 0.237 nan 8.290 nan 0.000 0.509 79 E N -0.462 119.796 120.200 0.096 0.000 2.187 79 E HA 0.502 4.852 4.350 0.000 0.000 0.268 79 E C 1.071 177.788 176.600 0.195 0.000 0.896 79 E CA -0.759 55.709 56.400 0.112 0.000 0.766 79 E CB 1.568 31.324 29.700 0.093 0.000 1.142 79 E HN 0.347 nan 8.360 nan 0.000 0.408 80 L N 2.822 124.122 121.223 0.129 0.000 2.476 80 L HA 0.307 4.647 4.340 0.000 0.000 0.264 80 L C 0.140 177.136 176.870 0.209 0.000 1.224 80 L CA 0.003 54.892 54.840 0.081 0.000 0.821 80 L CB 0.056 42.114 42.059 -0.001 0.000 1.101 80 L HN 0.488 nan 8.230 nan 0.000 0.488 81 F N -1.081 118.873 119.950 0.007 0.000 2.690 81 F HA 0.487 5.014 4.527 0.000 0.000 0.311 81 F C -0.880 174.923 175.800 0.006 0.000 1.111 81 F CA -1.488 56.516 58.000 0.005 0.000 1.003 81 F CB 0.562 39.564 39.000 0.004 0.000 1.283 81 F HN 0.087 nan 8.300 nan 0.000 0.442 82 M N 3.037 122.737 119.600 0.166 0.000 2.157 82 M HA 0.542 5.022 4.480 0.000 0.000 0.304 82 M C 0.016 176.418 176.300 0.171 0.000 1.171 82 M CA 0.145 55.489 55.300 0.073 0.000 1.157 82 M CB 0.791 33.431 32.600 0.067 0.000 1.403 82 M HN 0.978 nan 8.290 nan 0.000 0.473 83 R N 0.013 120.559 120.500 0.075 0.000 2.753 83 R HA 0.561 4.901 4.340 0.000 0.000 0.272 83 R C -3.261 173.059 176.300 0.032 0.000 1.034 83 R CA -1.306 54.854 56.100 0.099 0.000 0.869 83 R CB 1.045 31.424 30.300 0.133 0.000 1.264 83 R HN 0.354 nan 8.270 nan 0.000 0.481 84 P HA 0.162 nan 4.420 nan 0.000 0.277 84 P C -0.097 177.180 177.300 -0.039 0.000 1.240 84 P CA -0.034 63.058 63.100 -0.014 0.000 0.798 84 P CB 1.118 32.810 31.700 -0.012 0.000 0.979 85 G N 2.289 111.036 108.800 -0.088 0.000 2.527 85 G HA2 0.266 4.226 3.960 0.000 0.000 0.248 85 G HA3 0.266 4.226 3.960 0.000 0.000 0.248 85 G C -0.411 174.395 174.900 -0.156 0.000 1.231 85 G CA -0.438 44.578 45.100 -0.139 0.000 0.838 85 G HN 0.417 nan 8.290 nan 0.000 0.570 86 K N 0.530 120.856 120.400 -0.124 0.000 2.281 86 K HA 0.298 4.618 4.320 0.000 0.000 0.242 86 K C 1.567 178.110 176.600 -0.095 0.000 0.971 86 K CA -0.820 55.414 56.287 -0.088 0.000 0.834 86 K CB 2.509 34.992 32.500 -0.028 0.000 1.181 86 K HN 0.487 nan 8.250 nan 0.000 0.435 87 I N -1.460 119.078 120.570 -0.053 0.000 2.657 87 I HA -0.222 3.948 4.170 0.000 0.000 0.261 87 I C 1.443 177.586 176.117 0.044 0.000 1.212 87 I CA 1.490 62.799 61.300 0.015 0.000 1.453 87 I CB -0.304 37.710 38.000 0.023 0.000 1.092 87 I HN 0.426 nan 8.210 nan 0.000 0.452 88 S N -0.818 114.891 115.700 0.015 0.000 2.593 88 S HA 0.120 4.590 4.470 0.000 0.000 0.217 88 S C 0.462 175.074 174.600 0.021 0.000 0.966 88 S CA -0.467 57.734 58.200 0.002 0.000 0.914 88 S CB -0.512 62.700 63.200 0.020 0.000 0.776 88 S HN 0.388 nan 8.310 nan 0.000 0.523 89 D N 1.173 121.624 120.400 0.086 0.000 2.313 89 D HA 0.317 4.957 4.640 0.000 0.000 0.247 89 D C -0.651 175.766 176.300 0.196 0.000 1.094 89 D CA -0.075 54.037 54.000 0.186 0.000 0.925 89 D CB 0.526 41.436 40.800 0.183 0.000 1.188 89 D HN 0.220 nan 8.370 nan 0.000 0.430 90 Y N 0.310 120.700 120.300 0.150 0.000 2.307 90 Y HA 0.171 4.721 4.550 -0.000 0.000 0.324 90 Y C 0.787 176.835 175.900 0.246 0.000 1.238 90 Y CA -0.690 57.442 58.100 0.052 0.000 1.280 90 Y CB 0.429 38.864 38.460 -0.042 0.000 1.248 90 Y HN 0.174 nan 8.280 nan 0.000 0.508 91 F N 2.501 122.544 119.950 0.156 0.000 2.635 91 F HA 0.053 4.580 4.527 -0.000 0.000 0.379 91 F C -1.748 174.192 175.800 0.235 0.000 1.094 91 F CA -2.571 55.517 58.000 0.145 0.000 1.300 91 F CB -0.777 38.306 39.000 0.140 0.000 1.035 91 F HN 0.248 nan 8.300 nan 0.000 0.581 92 P HA 0.064 nan 4.420 nan 0.000 0.267 92 P C -0.724 176.698 177.300 0.205 0.000 1.205 92 P CA -0.122 63.136 63.100 0.263 0.000 0.765 92 P CB 0.384 32.205 31.700 0.200 0.000 0.828 93 K N 5.170 125.661 120.400 0.151 0.000 2.297 93 K HA 0.143 4.463 4.320 0.000 0.000 0.286 93 K C -1.216 175.412 176.600 0.048 0.000 1.053 93 K CA -1.194 55.171 56.287 0.129 0.000 0.940 93 K CB 0.524 33.091 32.500 0.111 0.000 1.019 93 K HN 0.427 nan 8.250 nan 0.000 0.475 94 P HA -0.068 nan 4.420 nan 0.000 0.241 94 P C -0.856 176.103 177.300 -0.568 0.000 1.191 94 P CA 0.754 63.685 63.100 -0.282 0.000 0.771 94 P CB 0.320 31.824 31.700 -0.328 0.000 0.929 95 Y N -0.583 119.736 120.300 0.033 0.000 2.534 95 Y HA 0.315 4.865 4.550 -0.000 0.000 0.345 95 Y C -1.448 174.468 175.900 0.026 0.000 1.031 95 Y CA -2.023 56.091 58.100 0.022 0.000 1.022 95 Y CB 1.048 39.518 38.460 0.018 0.000 1.292 95 Y HN -0.338 nan 8.280 nan 0.000 0.459 96 P HA -0.073 nan 4.420 nan 0.000 0.221 96 P C -0.871 176.484 177.300 0.090 0.000 1.150 96 P CA 1.340 64.498 63.100 0.097 0.000 0.800 96 P CB 0.580 32.323 31.700 0.072 0.000 0.787 97 N N -3.409 115.355 118.700 0.108 0.000 2.935 97 N HA 0.176 4.916 4.740 0.000 0.000 0.248 97 N C -2.615 172.923 175.510 0.046 0.000 1.276 97 N CA -1.631 51.460 53.050 0.068 0.000 0.906 97 N CB 0.082 38.596 38.487 0.044 0.000 1.564 97 N HN -0.347 nan 8.380 nan 0.000 0.500 98 P HA -0.272 nan 4.420 nan 0.000 0.217 98 P C 0.527 177.796 177.300 -0.051 0.000 1.158 98 P CA 1.705 64.792 63.100 -0.022 0.000 0.887 98 P CB 0.258 31.958 31.700 0.001 0.000 0.792 99 E N 0.348 120.536 120.200 -0.019 0.000 2.086 99 E HA -0.191 4.159 4.350 0.000 0.000 0.200 99 E C 2.306 178.883 176.600 -0.037 0.000 1.012 99 E CA 2.132 58.520 56.400 -0.020 0.000 0.812 99 E CB -1.369 28.331 29.700 0.000 0.000 0.743 99 E HN 0.329 nan 8.360 nan 0.000 0.453 100 A N 0.309 123.118 122.820 -0.020 0.000 2.016 100 A HA 0.126 4.446 4.320 0.000 0.000 0.217 100 A C 2.283 179.782 177.584 -0.142 0.000 1.162 100 A CA 1.438 53.474 52.037 -0.002 0.000 0.662 100 A CB -0.540 18.517 19.000 0.095 0.000 0.812 100 A HN 0.267 nan 8.150 nan 0.000 0.450 101 A N 0.233 122.842 122.820 -0.351 0.000 1.877 101 A HA -0.148 4.172 4.320 0.000 0.000 0.216 101 A C 2.250 179.488 177.584 -0.578 0.000 1.186 101 A CA 1.476 52.906 52.037 -1.011 0.000 0.620 101 A CB -0.447 18.112 19.000 -0.735 0.000 0.822 101 A HN 0.525 nan 8.150 nan 0.000 0.443 102 R N -0.584 119.750 120.500 -0.278 0.000 2.073 102 R HA -0.074 4.266 4.340 0.000 0.000 0.234 102 R C 2.405 178.633 176.300 -0.119 0.000 1.134 102 R CA 1.151 57.156 56.100 -0.159 0.000 0.952 102 R CB -0.547 29.703 30.300 -0.082 0.000 0.850 102 R HN 0.491 nan 8.270 nan 0.000 0.433 103 A N 0.844 123.608 122.820 -0.094 0.000 2.148 103 A HA -0.121 4.199 4.320 0.000 0.000 0.222 103 A C 1.591 179.162 177.584 -0.023 0.000 1.161 103 A CA 1.822 53.836 52.037 -0.040 0.000 0.662 103 A CB -0.230 18.763 19.000 -0.013 0.000 0.799 103 A HN 0.393 nan 8.150 nan 0.000 0.466 104 A N -1.320 121.470 122.820 -0.050 0.000 2.705 104 A HA 0.505 4.825 4.320 0.000 0.000 0.294 104 A C 0.280 177.860 177.584 -0.007 0.000 1.039 104 A CA -0.345 51.704 52.037 0.020 0.000 1.005 104 A CB 0.111 19.204 19.000 0.154 0.000 1.192 104 A HN 0.311 nan 8.150 nan 0.000 0.513 105 N N 0.776 119.448 118.700 -0.045 0.000 2.194 105 N HA 0.011 4.750 4.740 0.000 0.000 0.233 105 N C -0.553 174.942 175.510 -0.025 0.000 1.392 105 N CA -0.146 52.879 53.050 -0.043 0.000 0.790 105 N CB 0.422 38.852 38.487 -0.094 0.000 1.291 105 N HN 0.355 nan 8.380 nan 0.000 0.518 106 N N 0.603 119.296 118.700 -0.012 0.000 2.815 106 N HA -0.167 4.573 4.740 0.000 0.000 0.249 106 N C 0.808 176.318 175.510 -0.001 0.000 1.114 106 N CA 1.202 54.254 53.050 0.003 0.000 0.717 106 N CB -1.321 37.179 38.487 0.022 0.000 1.074 106 N HN 0.611 nan 8.380 nan 0.000 0.555 107 G N -1.732 107.057 108.800 -0.019 0.000 2.179 107 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 107 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 107 G C 0.227 175.118 174.900 -0.016 0.000 0.977 107 G CA 0.928 46.019 45.100 -0.017 0.000 0.641 107 G HN 1.135 nan 8.290 nan 0.000 0.533 108 A N -0.321 122.484 122.820 -0.025 0.000 2.327 108 A HA 0.769 5.089 4.320 0.000 0.000 0.283 108 A C -0.071 177.484 177.584 -0.048 0.000 1.127 108 A CA -0.259 51.768 52.037 -0.017 0.000 0.810 108 A CB 1.162 20.152 19.000 -0.017 0.000 1.066 108 A HN 1.310 nan 8.150 nan 0.000 0.492 109 L N 4.921 126.137 121.223 -0.013 0.000 2.313 109 L HA 0.434 4.774 4.340 0.000 0.000 0.273 109 L C -2.138 174.749 176.870 0.029 0.000 1.028 109 L CA -2.160 52.666 54.840 -0.023 0.000 0.871 109 L CB 1.095 43.158 42.059 0.006 0.000 1.242 109 L HN 0.463 nan 8.230 nan 0.000 0.434 110 P HA 0.190 nan 4.420 nan 0.000 0.269 110 P C -2.584 174.870 177.300 0.258 0.000 1.263 110 P CA -0.978 62.176 63.100 0.090 0.000 0.813 110 P CB -0.065 31.473 31.700 -0.270 0.000 0.868 111 P HA -0.028 nan 4.420 nan 0.000 0.268 111 P C -0.165 177.311 177.300 0.294 0.000 1.208 111 P CA 0.173 63.420 63.100 0.245 0.000 0.777 111 P CB 0.644 32.455 31.700 0.186 0.000 0.875 112 D N 0.994 121.526 120.400 0.220 0.000 2.390 112 D HA 0.031 4.671 4.640 0.000 0.000 0.249 112 D C 0.891 177.273 176.300 0.137 0.000 1.144 112 D CA -0.155 53.975 54.000 0.216 0.000 0.880 112 D CB 0.109 41.039 40.800 0.215 0.000 1.182 112 D HN 0.233 nan 8.370 nan 0.000 0.451 113 L N 2.927 124.199 121.223 0.081 0.000 2.612 113 L HA 0.041 4.381 4.340 0.000 0.000 0.230 113 L C 2.000 178.811 176.870 -0.098 0.000 1.140 113 L CA -0.201 54.616 54.840 -0.039 0.000 0.896 113 L CB -0.302 41.695 42.059 -0.103 0.000 1.065 113 L HN 0.415 nan 8.230 nan 0.000 0.447 114 S N 0.017 115.683 115.700 -0.056 0.000 2.365 114 S HA -0.219 4.251 4.470 0.000 0.000 0.221 114 S C 1.283 175.622 174.600 -0.435 0.000 1.037 114 S CA 1.713 59.778 58.200 -0.225 0.000 1.060 114 S CB -0.323 62.852 63.200 -0.040 0.000 0.974 114 S HN 0.443 nan 8.310 nan 0.000 0.427 115 Y N 0.192 120.418 120.300 -0.123 0.000 2.625 115 Y HA 0.347 4.897 4.550 -0.000 0.000 0.285 115 Y C 1.466 177.295 175.900 -0.118 0.000 1.168 115 Y CA -0.709 57.296 58.100 -0.158 0.000 1.250 115 Y CB -0.162 38.184 38.460 -0.190 0.000 1.130 115 Y HN 0.137 nan 8.280 nan 0.000 0.526 116 I N 0.549 121.111 120.570 -0.013 0.000 2.091 116 I HA -0.292 3.878 4.170 0.000 0.000 0.239 116 I C 2.386 178.501 176.117 -0.003 0.000 1.061 116 I CA 1.819 63.120 61.300 0.002 0.000 1.317 116 I CB -0.589 37.402 38.000 -0.014 0.000 1.031 116 I HN 0.180 nan 8.210 nan 0.000 0.401 117 V N -0.764 119.125 119.914 -0.042 0.000 2.982 117 V HA -0.151 3.969 4.120 0.000 0.000 0.265 117 V C 1.621 177.687 176.094 -0.047 0.000 1.122 117 V CA 2.090 64.365 62.300 -0.041 0.000 1.143 117 V CB -1.267 30.496 31.823 -0.101 0.000 0.726 117 V HN 0.493 nan 8.190 nan 0.000 0.507 118 N N 0.298 118.974 118.700 -0.040 0.000 2.197 118 N HA 0.374 5.114 4.740 0.000 0.000 0.201 118 N C 1.404 176.864 175.510 -0.083 0.000 1.148 118 N CA 0.931 53.947 53.050 -0.058 0.000 0.883 118 N CB 1.033 39.503 38.487 -0.029 0.000 1.012 118 N HN 0.614 nan 8.380 nan 0.000 0.507 119 A N 0.204 122.992 122.820 -0.053 0.000 2.348 119 A HA 0.252 4.572 4.320 0.000 0.000 0.224 119 A C 0.419 177.954 177.584 -0.082 0.000 1.227 119 A CA 0.230 52.228 52.037 -0.065 0.000 0.885 119 A CB 0.408 19.400 19.000 -0.014 0.000 0.933 119 A HN -0.103 nan 8.150 nan 0.000 0.506 120 R N 0.494 120.934 120.500 -0.101 0.000 2.575 120 R HA 0.332 4.672 4.340 0.000 0.000 0.293 120 R C -1.581 174.618 176.300 -0.168 0.000 0.983 120 R CA -0.652 55.361 56.100 -0.145 0.000 0.887 120 R CB 0.691 30.894 30.300 -0.161 0.000 1.184 120 R HN 0.394 nan 8.270 nan 0.000 0.445 121 H N 0.319 119.243 119.070 -0.243 0.000 3.004 121 H HA 0.241 4.797 4.556 -0.000 0.000 0.316 121 H C 1.513 176.751 175.328 -0.151 0.000 1.014 121 H CA 1.957 57.899 56.048 -0.175 0.000 1.454 121 H CB 0.495 30.149 29.762 -0.180 0.000 1.472 121 H HN 0.975 nan 8.280 nan 0.000 0.571 122 G N 1.405 110.243 108.800 0.063 0.000 2.278 122 G HA2 -0.102 3.858 3.960 0.000 0.000 0.210 122 G HA3 -0.102 3.858 3.960 0.000 0.000 0.210 122 G C 0.976 175.972 174.900 0.160 0.000 1.000 122 G CA 0.216 45.404 45.100 0.147 0.000 0.635 122 G HN 1.255 nan 8.290 nan 0.000 0.495 123 G N 1.354 110.208 108.800 0.091 0.000 2.614 123 G HA2 -0.217 3.743 3.960 0.000 0.000 0.303 123 G HA3 -0.217 3.743 3.960 0.000 0.000 0.303 123 G C 1.193 176.145 174.900 0.086 0.000 1.270 123 G CA 1.717 46.846 45.100 0.047 0.000 0.988 123 G HN 1.613 nan 8.290 nan 0.000 0.551 124 E N 0.617 120.768 120.200 -0.081 0.000 2.204 124 E HA -0.111 4.239 4.350 0.000 0.000 0.195 124 E C 1.684 178.408 176.600 0.208 0.000 0.990 124 E CA 1.812 58.118 56.400 -0.156 0.000 0.821 124 E CB -0.393 28.800 29.700 -0.845 0.000 0.750 124 E HN 0.553 nan 8.360 nan 0.000 0.477 125 D N 0.328 120.939 120.400 0.353 0.000 2.144 125 D HA -0.138 4.502 4.640 0.000 0.000 0.199 125 D C 1.685 178.209 176.300 0.374 0.000 0.984 125 D CA 0.945 55.275 54.000 0.550 0.000 0.834 125 D CB -0.334 40.779 40.800 0.521 0.000 0.955 125 D HN 0.305 nan 8.370 nan 0.000 0.465 126 Y N 1.545 121.948 120.300 0.170 0.000 2.109 126 Y HA -0.182 4.368 4.550 -0.000 0.000 0.281 126 Y C 2.296 178.251 175.900 0.093 0.000 1.113 126 Y CA 1.103 59.259 58.100 0.094 0.000 1.098 126 Y CB -0.709 37.806 38.460 0.091 0.000 0.996 126 Y HN -0.239 nan 8.280 nan 0.000 0.485 127 V N 0.890 120.819 119.914 0.026 0.000 2.311 127 V HA -0.390 3.730 4.120 0.000 0.000 0.256 127 V C 2.246 178.292 176.094 -0.080 0.000 1.077 127 V CA 2.397 64.647 62.300 -0.083 0.000 1.067 127 V CB -1.184 30.694 31.823 0.090 0.000 0.659 127 V HN 0.570 nan 8.190 nan 0.000 0.451 128 F N 1.124 121.024 119.950 -0.084 0.000 2.014 128 F HA -0.202 4.325 4.527 0.000 0.000 0.295 128 F C 2.716 178.398 175.800 -0.197 0.000 1.145 128 F CA 2.162 60.095 58.000 -0.111 0.000 1.178 128 F CB -0.549 38.353 39.000 -0.164 0.000 0.972 128 F HN 0.066 nan 8.300 nan 0.000 0.476 129 S N 0.738 116.450 115.700 0.021 0.000 2.400 129 S HA -0.277 4.193 4.470 0.000 0.000 0.234 129 S C 1.843 176.292 174.600 -0.252 0.000 1.049 129 S CA 1.714 59.783 58.200 -0.218 0.000 1.039 129 S CB -0.834 61.918 63.200 -0.747 0.000 0.856 129 S HN 0.450 nan 8.310 nan 0.000 0.465 130 L N 1.246 122.258 121.223 -0.351 0.000 2.109 130 L HA 0.077 4.417 4.340 0.000 0.000 0.207 130 L C 1.920 178.625 176.870 -0.275 0.000 1.086 130 L CA 1.451 56.110 54.840 -0.302 0.000 0.760 130 L CB -0.407 41.362 42.059 -0.484 0.000 0.910 130 L HN 0.270 nan 8.230 nan 0.000 0.437 131 L N -0.756 120.331 121.223 -0.227 0.000 2.027 131 L HA -0.159 4.181 4.340 0.000 0.000 0.206 131 L C 2.414 179.245 176.870 -0.065 0.000 1.074 131 L CA 1.856 56.630 54.840 -0.110 0.000 0.745 131 L CB -1.113 40.843 42.059 -0.172 0.000 0.898 131 L HN 0.483 nan 8.230 nan 0.000 0.433 132 T N -3.995 110.413 114.554 -0.243 0.000 3.088 132 T HA 0.015 4.365 4.350 0.000 0.000 0.259 132 T C 1.579 176.303 174.700 0.041 0.000 1.122 132 T CA 0.619 62.633 62.100 -0.144 0.000 1.095 132 T CB -0.192 68.471 68.868 -0.342 0.000 0.930 132 T HN 0.339 nan 8.240 nan 0.000 0.508 133 G N -0.203 108.634 108.800 0.061 0.000 3.181 133 G HA2 0.217 4.177 3.960 0.000 0.000 0.219 133 G HA3 0.217 4.177 3.960 0.000 0.000 0.219 133 G C -0.189 174.752 174.900 0.068 0.000 1.182 133 G CA -0.639 44.560 45.100 0.164 0.000 0.791 133 G HN 0.518 nan 8.290 nan 0.000 0.537 134 Y N 0.209 120.559 120.300 0.083 0.000 2.597 134 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 134 Y C 1.291 177.260 175.900 0.115 0.000 1.216 134 Y CA -0.122 58.031 58.100 0.088 0.000 1.463 134 Y CB 0.518 39.023 38.460 0.076 0.000 1.303 134 Y HN 0.365 nan 8.280 nan 0.000 0.576 135 C N -0.346 119.158 119.300 0.340 0.000 3.260 135 C HA 0.402 4.862 4.460 0.000 0.000 0.366 135 C C -1.336 173.823 174.990 0.283 0.000 1.537 135 C CA -1.308 57.867 59.018 0.260 0.000 1.160 135 C CB 1.135 28.993 27.740 0.197 0.000 1.760 135 C HN 0.638 nan 8.230 nan 0.000 0.432 136 D N 3.038 123.525 120.400 0.144 0.000 2.302 136 D HA 0.480 5.120 4.640 0.000 0.000 0.248 136 D C -2.114 174.073 176.300 -0.189 0.000 1.094 136 D CA -0.243 53.774 54.000 0.027 0.000 0.897 136 D CB 1.359 42.153 40.800 -0.009 0.000 1.200 136 D HN 0.554 nan 8.370 nan 0.000 0.429 137 P HA 0.160 nan 4.420 nan 0.000 0.271 137 P C -2.349 174.658 177.300 -0.489 0.000 1.216 137 P CA -0.966 61.537 63.100 -0.996 0.000 0.776 137 P CB 0.226 31.511 31.700 -0.692 0.000 0.881 138 P HA 0.106 nan 4.420 nan 0.000 0.274 138 P C -0.365 176.849 177.300 -0.144 0.000 1.260 138 P CA -0.348 62.633 63.100 -0.199 0.000 0.793 138 P CB 0.363 31.982 31.700 -0.134 0.000 1.048 139 A N -0.177 122.591 122.820 -0.087 0.000 2.548 139 A HA 0.392 4.712 4.320 0.000 0.000 0.247 139 A C 1.429 178.981 177.584 -0.053 0.000 1.067 139 A CA 0.806 52.806 52.037 -0.061 0.000 0.757 139 A CB -1.576 17.399 19.000 -0.041 0.000 0.996 139 A HN 0.942 nan 8.150 nan 0.000 0.504 140 G N 1.016 109.788 108.800 -0.046 0.000 2.195 140 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 140 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 140 G C 0.164 175.047 174.900 -0.028 0.000 0.984 140 G CA 0.122 45.204 45.100 -0.030 0.000 0.633 140 G HN 1.491 nan 8.290 nan 0.000 0.525 141 V N 2.299 122.181 119.914 -0.053 0.000 2.350 141 V HA 0.570 4.690 4.120 0.000 0.000 0.276 141 V C 0.688 176.758 176.094 -0.040 0.000 1.028 141 V CA -0.266 62.010 62.300 -0.040 0.000 0.860 141 V CB 1.492 33.271 31.823 -0.075 0.000 0.990 141 V HN 0.972 nan 8.190 nan 0.000 0.453 142 V N 4.250 124.165 119.914 0.001 0.000 2.370 142 V HA 0.642 4.762 4.120 0.000 0.000 0.279 142 V C -0.173 175.947 176.094 0.043 0.000 1.029 142 V CA -0.653 61.651 62.300 0.008 0.000 0.870 142 V CB 1.335 33.163 31.823 0.008 0.000 0.984 142 V HN 0.425 nan 8.190 nan 0.000 0.451 143 V N 5.529 125.472 119.914 0.050 0.000 2.432 143 V HA 0.407 4.527 4.120 0.000 0.000 0.275 143 V C 0.842 176.969 176.094 0.055 0.000 1.043 143 V CA -0.536 61.818 62.300 0.090 0.000 0.925 143 V CB 1.075 32.978 31.823 0.133 0.000 0.985 143 V HN 1.072 nan 8.190 nan 0.000 0.466 144 R N 3.429 123.968 120.500 0.064 0.000 2.697 144 R HA 0.002 4.342 4.340 0.000 0.000 0.265 144 R C 0.575 176.893 176.300 0.029 0.000 1.009 144 R CA -0.028 56.100 56.100 0.045 0.000 1.099 144 R CB 0.464 30.798 30.300 0.056 0.000 0.965 144 R HN 0.897 nan 8.270 nan 0.000 0.428 145 E N 1.800 122.009 120.200 0.015 0.000 2.418 145 E HA -0.002 4.348 4.350 0.000 0.000 0.261 145 E C 0.621 177.227 176.600 0.010 0.000 1.070 145 E CA 0.935 57.334 56.400 -0.002 0.000 0.931 145 E CB 0.340 30.039 29.700 -0.000 0.000 0.954 145 E HN 0.807 nan 8.360 nan 0.000 0.439 146 G N 2.776 111.572 108.800 -0.006 0.000 2.245 146 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 146 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 146 G C 0.190 175.150 174.900 0.100 0.000 0.985 146 G CA 0.589 45.712 45.100 0.038 0.000 0.625 146 G HN 0.408 nan 8.290 nan 0.000 0.536 147 L N -0.248 121.019 121.223 0.072 0.000 2.331 147 L HA 0.803 5.143 4.340 0.000 0.000 0.268 147 L C 0.318 177.264 176.870 0.127 0.000 1.015 147 L CA -1.227 53.725 54.840 0.187 0.000 0.807 147 L CB 1.529 43.670 42.059 0.136 0.000 1.293 147 L HN 0.194 nan 8.230 nan 0.000 0.451 148 H N -1.202 117.923 119.070 0.093 0.000 2.747 148 H HA 0.327 4.883 4.556 -0.000 0.000 0.371 148 H C -1.380 174.076 175.328 0.213 0.000 1.161 148 H CA -0.540 55.601 56.048 0.155 0.000 1.167 148 H CB 1.469 31.326 29.762 0.158 0.000 1.732 148 H HN 0.293 nan 8.280 nan 0.000 0.544 149 Y N 2.121 122.571 120.300 0.251 0.000 2.336 149 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 149 Y C -0.414 175.607 175.900 0.202 0.000 1.046 149 Y CA -0.120 58.091 58.100 0.186 0.000 1.198 149 Y CB 0.544 39.073 38.460 0.114 0.000 1.182 149 Y HN 0.591 nan 8.280 nan 0.000 0.502 150 N N 8.139 126.521 118.700 -0.529 0.000 2.454 150 N HA 0.239 4.979 4.740 0.000 0.000 0.291 150 N C -2.554 172.581 175.510 -0.626 0.000 1.079 150 N CA -1.791 50.983 53.050 -0.460 0.000 0.893 150 N CB 2.772 40.979 38.487 -0.466 0.000 1.512 150 N HN 0.340 nan 8.380 nan 0.000 0.497 151 P HA -0.067 nan 4.420 nan 0.000 0.220 151 P C 0.863 178.000 177.300 -0.272 0.000 1.152 151 P CA 0.947 63.796 63.100 -0.419 0.000 0.812 151 P CB 0.249 31.775 31.700 -0.290 0.000 0.792 152 Y N -0.897 119.373 120.300 -0.051 0.000 2.439 152 Y HA 0.064 4.614 4.550 -0.000 0.000 0.292 152 Y C 1.377 177.383 175.900 0.175 0.000 1.130 152 Y CA 0.023 58.155 58.100 0.053 0.000 1.254 152 Y CB -1.061 37.392 38.460 -0.012 0.000 1.000 152 Y HN -0.123 nan 8.280 nan 0.000 0.554 153 F N 4.283 124.279 119.950 0.077 0.000 2.410 153 F HA 0.349 4.876 4.527 0.000 0.000 0.348 153 F C -2.171 173.672 175.800 0.071 0.000 1.106 153 F CA -3.786 54.285 58.000 0.118 0.000 1.163 153 F CB 0.596 39.607 39.000 0.019 0.000 1.129 153 F HN -0.199 nan 8.300 nan 0.000 0.516 154 P HA 0.148 nan 4.420 nan 0.000 0.261 154 P C 0.409 177.535 177.300 -0.291 0.000 1.203 154 P CA 1.167 64.055 63.100 -0.353 0.000 0.767 154 P CB 0.572 32.035 31.700 -0.395 0.000 0.785 155 G N 3.559 112.319 108.800 -0.067 0.000 2.253 155 G HA2 -0.248 3.712 3.960 0.000 0.000 0.209 155 G HA3 -0.248 3.712 3.960 0.000 0.000 0.209 155 G C 0.609 175.571 174.900 0.103 0.000 0.997 155 G CA 0.315 45.438 45.100 0.038 0.000 0.640 155 G HN 0.391 nan 8.290 nan 0.000 0.496 156 Q N -2.010 117.838 119.800 0.080 0.000 2.217 156 Q HA -0.194 4.146 4.340 0.000 0.000 0.170 156 Q C 0.941 176.904 176.000 -0.060 0.000 0.597 156 Q CA 2.573 58.309 55.803 -0.111 0.000 1.426 156 Q CB -2.115 26.537 28.738 -0.143 0.000 1.504 156 Q HN 2.222 nan 8.270 nan 0.000 0.860 157 A N 0.436 123.369 122.820 0.189 0.000 2.341 157 A HA 0.668 4.988 4.320 0.000 0.000 0.326 157 A C -0.380 177.303 177.584 0.165 0.000 1.402 157 A CA -0.403 51.748 52.037 0.191 0.000 0.957 157 A CB 0.312 19.429 19.000 0.194 0.000 1.151 157 A HN 0.336 nan 8.150 nan 0.000 0.533 158 I N 2.101 122.651 120.570 -0.033 0.000 2.498 158 I HA 0.532 4.702 4.170 0.000 0.000 0.301 158 I C 1.212 177.238 176.117 -0.151 0.000 0.984 158 I CA -0.401 60.631 61.300 -0.446 0.000 1.204 158 I CB 2.036 39.653 38.000 -0.639 0.000 1.362 158 I HN 0.569 nan 8.210 nan 0.000 0.471 159 G N 6.383 115.065 108.800 -0.198 0.000 2.985 159 G HA2 0.046 4.006 3.960 0.000 0.000 0.209 159 G HA3 0.046 4.006 3.960 0.000 0.000 0.209 159 G C 0.456 175.291 174.900 -0.108 0.000 1.165 159 G CA -0.211 44.853 45.100 -0.060 0.000 0.776 159 G HN 0.527 nan 8.290 nan 0.000 0.541 160 M N 2.044 121.546 119.600 -0.165 0.000 2.061 160 M HA 0.689 5.169 4.480 0.000 0.000 0.346 160 M C 0.081 176.157 176.300 -0.373 0.000 1.112 160 M CA -0.688 54.510 55.300 -0.170 0.000 1.021 160 M CB 1.238 33.819 32.600 -0.033 0.000 1.530 160 M HN 0.027 nan 8.290 nan 0.000 0.437 161 A N 6.666 129.111 122.820 -0.626 0.000 2.462 161 A HA 0.479 4.799 4.320 0.000 0.000 0.243 161 A C -2.416 174.819 177.584 -0.582 0.000 1.076 161 A CA -1.210 50.271 52.037 -0.927 0.000 0.773 161 A CB -0.716 17.963 19.000 -0.535 0.000 1.010 161 A HN 0.654 nan 8.150 nan 0.000 0.493 162 P HA -0.041 nan 4.420 nan 0.000 0.251 162 P C -1.689 175.471 177.300 -0.234 0.000 1.154 162 P CA -0.363 62.316 63.100 -0.701 0.000 0.805 162 P CB 0.054 31.348 31.700 -0.677 0.000 0.759 163 P HA -0.054 nan 4.420 nan 0.000 0.219 163 P C 0.479 177.664 177.300 -0.193 0.000 1.150 163 P CA 1.218 64.254 63.100 -0.107 0.000 0.814 163 P CB 0.217 31.895 31.700 -0.036 0.000 0.787 164 I N -2.090 118.388 120.570 -0.152 0.000 2.474 164 I HA 0.596 4.766 4.170 0.000 0.000 0.294 164 I C -1.031 175.014 176.117 -0.120 0.000 1.005 164 I CA -1.709 59.444 61.300 -0.245 0.000 1.113 164 I CB 1.893 39.795 38.000 -0.163 0.000 1.289 164 I HN -0.160 nan 8.210 nan 0.000 0.436 165 Y N 1.998 122.263 120.300 -0.059 0.000 2.504 165 Y HA 0.497 5.047 4.550 -0.000 0.000 0.344 165 Y C -0.433 175.433 175.900 -0.057 0.000 1.023 165 Y CA -1.448 56.621 58.100 -0.051 0.000 1.020 165 Y CB 0.545 38.974 38.460 -0.051 0.000 1.282 165 Y HN 0.519 nan 8.280 nan 0.000 0.454 166 N N 3.102 121.901 118.700 0.167 0.000 2.073 166 N HA -0.157 4.583 4.740 0.000 0.000 0.276 166 N C 0.114 175.681 175.510 0.094 0.000 1.253 166 N CA 1.886 54.985 53.050 0.082 0.000 0.815 166 N CB 0.161 38.684 38.487 0.060 0.000 1.051 166 N HN 1.029 nan 8.380 nan 0.000 0.477 167 E N -0.531 119.664 120.200 -0.008 0.000 3.426 167 E HA -0.289 4.061 4.350 0.000 0.000 0.291 167 E C 0.981 177.567 176.600 -0.023 0.000 0.898 167 E CA 0.527 56.907 56.400 -0.033 0.000 0.970 167 E CB -1.286 28.416 29.700 0.002 0.000 1.489 167 E HN 0.671 nan 8.360 nan 0.000 0.461 168 I N 0.632 121.179 120.570 -0.039 0.000 2.597 168 I HA -0.173 3.997 4.170 0.000 0.000 0.262 168 I C 1.032 177.054 176.117 -0.158 0.000 1.194 168 I CA 1.440 62.653 61.300 -0.145 0.000 1.437 168 I CB 0.111 37.711 38.000 -0.668 0.000 1.096 168 I HN 0.288 nan 8.210 nan 0.000 0.451 169 L N -2.204 118.909 121.223 -0.183 0.000 2.669 169 L HA 0.610 4.950 4.340 0.000 0.000 0.255 169 L C -1.610 175.136 176.870 -0.207 0.000 1.123 169 L CA -0.937 53.794 54.840 -0.182 0.000 0.941 169 L CB 1.779 43.709 42.059 -0.215 0.000 1.552 169 L HN -0.222 nan 8.230 nan 0.000 0.394 170 E N 0.513 120.613 120.200 -0.167 0.000 2.265 170 E HA 0.346 4.696 4.350 0.000 0.000 0.262 170 E C -1.889 174.685 176.600 -0.043 0.000 0.889 170 E CA -0.430 55.889 56.400 -0.134 0.000 0.789 170 E CB 1.944 31.610 29.700 -0.057 0.000 1.221 170 E HN 0.473 nan 8.360 nan 0.000 0.414 171 Y N 2.232 122.516 120.300 -0.027 0.000 2.605 171 Y HA -0.053 4.497 4.550 0.000 0.000 0.336 171 Y C 1.219 177.108 175.900 -0.019 0.000 1.111 171 Y CA -0.568 57.517 58.100 -0.026 0.000 1.422 171 Y CB 0.358 38.808 38.460 -0.017 0.000 1.193 171 Y HN 0.639 nan 8.280 nan 0.000 0.526 172 D N -0.326 120.161 120.400 0.145 0.000 2.371 172 D HA -0.177 4.463 4.640 0.000 0.000 0.234 172 D C 0.795 177.127 176.300 0.052 0.000 1.049 172 D CA 0.639 54.682 54.000 0.072 0.000 0.907 172 D CB -0.078 40.752 40.800 0.049 0.000 0.891 172 D HN 0.618 nan 8.370 nan 0.000 0.531 173 D N -0.518 119.919 120.400 0.063 0.000 2.369 173 D HA 0.101 4.741 4.640 0.000 0.000 0.211 173 D C 1.465 177.789 176.300 0.040 0.000 1.077 173 D CA 0.321 54.334 54.000 0.021 0.000 0.842 173 D CB -0.212 40.570 40.800 -0.031 0.000 0.947 173 D HN 0.236 nan 8.370 nan 0.000 0.509 174 G N 0.338 109.183 108.800 0.076 0.000 2.171 174 G HA2 -0.211 3.749 3.960 0.000 0.000 0.238 174 G HA3 -0.211 3.749 3.960 0.000 0.000 0.238 174 G C 0.001 174.954 174.900 0.089 0.000 1.039 174 G CA 0.257 45.399 45.100 0.069 0.000 0.759 174 G HN 0.396 nan 8.290 nan 0.000 0.501 175 T N 1.667 116.316 114.554 0.158 0.000 2.767 175 T HA 0.510 4.860 4.350 0.000 0.000 0.284 175 T C -2.168 172.653 174.700 0.201 0.000 0.973 175 T CA -0.963 61.246 62.100 0.183 0.000 0.996 175 T CB 1.823 70.816 68.868 0.208 0.000 0.927 175 T HN 0.038 nan 8.240 nan 0.000 0.456 176 P HA 0.110 nan 4.420 nan 0.000 0.254 176 P C -0.313 177.020 177.300 0.055 0.000 1.186 176 P CA -0.082 63.058 63.100 0.067 0.000 0.868 176 P CB -0.102 31.632 31.700 0.057 0.000 0.856 177 A N 3.478 126.268 122.820 -0.050 0.000 3.046 177 A HA 0.176 4.496 4.320 0.000 0.000 0.259 177 A C 1.144 178.673 177.584 -0.091 0.000 1.843 177 A CA -0.040 51.881 52.037 -0.193 0.000 1.451 177 A CB -1.254 17.497 19.000 -0.416 0.000 1.025 177 A HN 0.515 nan 8.150 nan 0.000 0.625 178 T N -2.139 112.411 114.554 -0.007 0.000 2.698 178 T HA 0.264 4.614 4.350 0.000 0.000 0.295 178 T C 1.283 175.989 174.700 0.010 0.000 1.007 178 T CA 0.013 62.122 62.100 0.015 0.000 0.980 178 T CB 0.493 69.388 68.868 0.045 0.000 1.036 178 T HN 0.398 nan 8.240 nan 0.000 0.526 179 M N 0.881 120.494 119.600 0.021 0.000 2.123 179 M HA -0.096 4.384 4.480 0.000 0.000 0.263 179 M C 2.387 178.690 176.300 0.006 0.000 1.069 179 M CA 2.260 57.562 55.300 0.004 0.000 1.133 179 M CB -0.555 32.053 32.600 0.014 0.000 1.356 179 M HN 0.903 nan 8.290 nan 0.000 0.415 180 S N -0.405 115.323 115.700 0.045 0.000 2.428 180 S HA -0.191 4.279 4.470 0.000 0.000 0.230 180 S C 1.690 176.407 174.600 0.195 0.000 1.014 180 S CA 1.184 59.446 58.200 0.103 0.000 0.957 180 S CB -0.513 62.814 63.200 0.212 0.000 0.784 180 S HN 0.562 nan 8.310 nan 0.000 0.499 181 Q N 1.820 121.711 119.800 0.152 0.000 2.096 181 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 181 Q C 1.805 177.948 176.000 0.239 0.000 0.982 181 Q CA 1.815 57.731 55.803 0.188 0.000 0.850 181 Q CB -0.718 28.123 28.738 0.172 0.000 0.901 181 Q HN 0.702 nan 8.270 nan 0.000 0.422 182 I N 0.019 120.692 120.570 0.172 0.000 2.090 182 I HA -0.293 3.877 4.170 0.000 0.000 0.236 182 I C 2.254 178.483 176.117 0.185 0.000 1.064 182 I CA 1.034 62.443 61.300 0.183 0.000 1.324 182 I CB -0.737 37.275 38.000 0.019 0.000 1.044 182 I HN 0.352 nan 8.210 nan 0.000 0.399 183 A N 0.818 123.695 122.820 0.095 0.000 1.915 183 A HA -0.336 3.984 4.320 0.000 0.000 0.220 183 A C 2.383 180.202 177.584 0.391 0.000 1.198 183 A CA 2.323 54.402 52.037 0.070 0.000 0.647 183 A CB -0.757 18.008 19.000 -0.392 0.000 0.825 183 A HN 0.354 nan 8.150 nan 0.000 0.456 184 K N -0.301 120.444 120.400 0.575 0.000 2.032 184 K HA -0.225 4.095 4.320 0.000 0.000 0.209 184 K C 1.468 178.310 176.600 0.402 0.000 1.048 184 K CA 2.179 58.775 56.287 0.515 0.000 0.927 184 K CB -0.576 32.085 32.500 0.268 0.000 0.712 184 K HN 0.501 nan 8.250 nan 0.000 0.441 185 D N 0.542 121.120 120.400 0.296 0.000 2.084 185 D HA -0.148 4.492 4.640 0.000 0.000 0.194 185 D C 1.933 178.379 176.300 0.243 0.000 0.990 185 D CA 1.065 55.199 54.000 0.222 0.000 0.826 185 D CB -0.531 40.353 40.800 0.141 0.000 0.971 185 D HN 0.065 nan 8.370 nan 0.000 0.453 186 V N 0.576 120.636 119.914 0.243 0.000 2.568 186 V HA -0.251 3.869 4.120 0.000 0.000 0.253 186 V C 2.345 178.608 176.094 0.283 0.000 1.072 186 V CA 1.517 63.974 62.300 0.260 0.000 1.084 186 V CB -0.354 31.591 31.823 0.202 0.000 0.676 186 V HN 0.265 nan 8.190 nan 0.000 0.469 187 C N -0.656 118.804 119.300 0.267 0.000 2.466 187 C HA -0.097 4.363 4.460 0.000 0.000 0.278 187 C C 2.770 177.800 174.990 0.066 0.000 1.288 187 C CA 1.589 60.708 59.018 0.167 0.000 1.722 187 C CB -1.215 26.686 27.740 0.268 0.000 2.017 187 C HN 0.637 nan 8.230 nan 0.000 0.488 188 T N 0.882 115.546 114.554 0.183 0.000 2.849 188 T HA -0.185 4.165 4.350 0.000 0.000 0.270 188 T C 1.403 176.160 174.700 0.094 0.000 1.066 188 T CA 1.587 63.760 62.100 0.122 0.000 1.130 188 T CB -0.370 68.645 68.868 0.245 0.000 0.864 188 T HN 0.569 nan 8.240 nan 0.000 0.481 189 F N 1.696 121.667 119.950 0.035 0.000 2.098 189 F HA 0.133 4.660 4.527 0.000 0.000 0.294 189 F C 1.790 177.640 175.800 0.083 0.000 1.107 189 F CA 0.828 58.876 58.000 0.080 0.000 1.234 189 F CB -0.561 38.506 39.000 0.113 0.000 1.002 189 F HN 0.017 nan 8.300 nan 0.000 0.472 190 L N 0.328 121.497 121.223 -0.090 0.000 2.447 190 L HA -0.189 4.151 4.340 0.000 0.000 0.225 190 L C 2.355 179.054 176.870 -0.286 0.000 1.148 190 L CA 1.033 55.719 54.840 -0.257 0.000 0.808 190 L CB -0.683 41.317 42.059 -0.099 0.000 0.928 190 L HN 0.194 nan 8.230 nan 0.000 0.448 191 R N -0.119 120.223 120.500 -0.263 0.000 2.055 191 R HA -0.159 4.181 4.340 0.000 0.000 0.221 191 R C 2.047 178.164 176.300 -0.305 0.000 1.154 191 R CA 1.150 57.060 56.100 -0.317 0.000 0.975 191 R CB -1.101 28.916 30.300 -0.473 0.000 0.869 191 R HN 0.282 nan 8.270 nan 0.000 0.437 192 W N 1.385 122.428 121.300 -0.429 0.000 2.305 192 W HA -0.224 4.436 4.660 -0.000 0.000 0.308 192 W C 1.788 178.075 176.519 -0.387 0.000 1.226 192 W CA 2.911 60.040 57.345 -0.360 0.000 1.253 192 W CB -0.550 28.745 29.460 -0.275 0.000 1.146 192 W HN 0.266 nan 8.180 nan 0.000 0.507 193 A N 0.498 123.013 122.820 -0.508 0.000 1.898 193 A HA 0.020 4.340 4.320 0.000 0.000 0.216 193 A C 2.043 179.184 177.584 -0.738 0.000 1.181 193 A CA 2.132 53.703 52.037 -0.776 0.000 0.620 193 A CB -1.483 17.075 19.000 -0.738 0.000 0.819 193 A HN 0.481 nan 8.150 nan 0.000 0.442 194 A N -0.418 122.061 122.820 -0.568 0.000 2.235 194 A HA 0.242 4.562 4.320 0.000 0.000 0.208 194 A C 0.537 177.885 177.584 -0.392 0.000 1.172 194 A CA 1.028 52.753 52.037 -0.520 0.000 0.786 194 A CB -0.454 18.367 19.000 -0.298 0.000 0.804 194 A HN 0.779 nan 8.150 nan 0.000 0.479 195 E N -2.866 117.073 120.200 -0.434 0.000 2.595 195 E HA 0.130 4.480 4.350 0.000 0.000 0.377 195 E C -2.700 173.698 176.600 -0.337 0.000 1.055 195 E CA -1.161 55.060 56.400 -0.298 0.000 0.722 195 E CB -0.413 29.209 29.700 -0.130 0.000 1.481 195 E HN 0.038 nan 8.360 nan 0.000 0.392 196 P HA -0.286 nan 4.420 nan 0.000 0.217 196 P C 1.384 178.600 177.300 -0.140 0.000 1.148 196 P CA 1.636 64.400 63.100 -0.559 0.000 0.828 196 P CB 0.171 31.485 31.700 -0.644 0.000 0.783 197 E N -0.395 119.743 120.200 -0.103 0.000 2.070 197 E HA -0.346 4.004 4.350 0.000 0.000 0.197 197 E C 1.729 178.356 176.600 0.045 0.000 1.004 197 E CA 1.339 57.725 56.400 -0.022 0.000 0.805 197 E CB -1.689 27.985 29.700 -0.043 0.000 0.744 197 E HN 0.358 nan 8.360 nan 0.000 0.451 198 H N 2.204 121.242 119.070 -0.053 0.000 1.583 198 H HA -0.292 4.264 4.556 0.000 0.000 0.120 198 H C 1.410 176.756 175.328 0.031 0.000 1.191 198 H CA 3.122 59.161 56.048 -0.016 0.000 1.833 198 H CB -0.730 29.020 29.762 -0.021 0.000 2.184 198 H HN 0.266 nan 8.280 nan 0.000 0.929 199 D N 0.144 120.698 120.400 0.257 0.000 2.092 199 D HA -0.147 4.493 4.640 0.000 0.000 0.193 199 D C 2.538 178.873 176.300 0.058 0.000 0.994 199 D CA 1.673 55.787 54.000 0.190 0.000 0.828 199 D CB -0.553 40.408 40.800 0.267 0.000 0.963 199 D HN 0.588 nan 8.370 nan 0.000 0.450 200 Q N 0.252 120.087 119.800 0.059 0.000 2.119 200 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 200 Q C 2.174 178.166 176.000 -0.012 0.000 0.972 200 Q CA 1.017 56.835 55.803 0.025 0.000 0.847 200 Q CB 0.074 28.830 28.738 0.030 0.000 0.903 200 Q HN 0.131 nan 8.270 nan 0.000 0.433 201 R N 0.220 120.697 120.500 -0.038 0.000 2.120 201 R HA -0.136 4.205 4.340 0.000 0.000 0.234 201 R C 1.690 177.943 176.300 -0.079 0.000 1.123 201 R CA 1.628 57.689 56.100 -0.065 0.000 0.975 201 R CB 0.127 30.372 30.300 -0.091 0.000 0.866 201 R HN 0.145 nan 8.270 nan 0.000 0.446 202 K N -0.483 119.856 120.400 -0.101 0.000 2.211 202 K HA -0.024 4.296 4.320 0.000 0.000 0.201 202 K C 2.150 178.726 176.600 -0.040 0.000 1.052 202 K CA 0.485 56.720 56.287 -0.087 0.000 0.973 202 K CB -0.001 32.426 32.500 -0.121 0.000 0.766 202 K HN 0.105 nan 8.250 nan 0.000 0.466 203 R N 1.087 121.573 120.500 -0.023 0.000 2.096 203 R HA -0.045 4.295 4.340 0.000 0.000 0.235 203 R C 2.155 178.448 176.300 -0.011 0.000 1.127 203 R CA 1.229 57.324 56.100 -0.009 0.000 0.968 203 R CB -0.015 30.287 30.300 0.002 0.000 0.861 203 R HN 0.140 nan 8.270 nan 0.000 0.440 204 M N -0.524 119.067 119.600 -0.016 0.000 2.067 204 M HA -0.086 4.394 4.480 0.000 0.000 0.260 204 M C 2.348 178.638 176.300 -0.017 0.000 1.069 204 M CA 1.885 57.176 55.300 -0.015 0.000 1.117 204 M CB -0.647 31.942 32.600 -0.018 0.000 1.334 204 M HN 0.416 nan 8.290 nan 0.000 0.407 205 G N 0.574 109.359 108.800 -0.026 0.000 2.550 205 G HA2 -0.269 3.691 3.960 0.000 0.000 0.222 205 G HA3 -0.269 3.691 3.960 0.000 0.000 0.222 205 G C 1.399 176.289 174.900 -0.017 0.000 1.113 205 G CA 1.092 46.177 45.100 -0.025 0.000 0.748 205 G HN 0.333 nan 8.290 nan 0.000 0.585 206 L N 0.413 121.627 121.223 -0.015 0.000 1.973 206 L HA 0.099 4.439 4.340 0.000 0.000 0.208 206 L C 2.824 179.690 176.870 -0.007 0.000 1.073 206 L CA 2.166 57.001 54.840 -0.009 0.000 0.746 206 L CB -0.595 41.460 42.059 -0.006 0.000 0.891 206 L HN 0.130 nan 8.230 nan 0.000 0.433 207 K N -0.918 119.478 120.400 -0.006 0.000 2.089 207 K HA -0.266 4.054 4.320 0.000 0.000 0.210 207 K C 2.132 178.729 176.600 -0.005 0.000 1.048 207 K CA 1.973 58.257 56.287 -0.004 0.000 0.926 207 K CB -0.453 32.045 32.500 -0.004 0.000 0.714 207 K HN 0.394 nan 8.250 nan 0.000 0.448 208 M N 1.317 120.913 119.600 -0.007 0.000 2.080 208 M HA -0.180 4.300 4.480 0.000 0.000 0.260 208 M C 1.931 178.228 176.300 -0.005 0.000 1.068 208 M CA 1.666 56.962 55.300 -0.006 0.000 1.109 208 M CB -0.461 32.133 32.600 -0.010 0.000 1.342 208 M HN 0.178 nan 8.290 nan 0.000 0.405 209 L N -0.033 121.186 121.223 -0.007 0.000 2.017 209 L HA -0.274 4.066 4.340 0.000 0.000 0.208 209 L C 2.551 179.419 176.870 -0.004 0.000 1.073 209 L CA 1.176 56.013 54.840 -0.006 0.000 0.745 209 L CB -0.839 41.215 42.059 -0.007 0.000 0.894 209 L HN 0.349 nan 8.230 nan 0.000 0.432 210 L N -0.601 120.620 121.223 -0.003 0.000 1.970 210 L HA -0.275 4.065 4.340 0.000 0.000 0.212 210 L C 2.632 179.502 176.870 0.000 0.000 1.071 210 L CA 1.225 56.064 54.840 -0.002 0.000 0.751 210 L CB -0.570 41.487 42.059 -0.002 0.000 0.889 210 L HN 0.237 nan 8.230 nan 0.000 0.432 211 I N -0.413 120.157 120.570 0.001 0.000 2.163 211 I HA -0.308 3.862 4.170 0.000 0.000 0.243 211 I C 2.856 178.977 176.117 0.007 0.000 1.085 211 I CA 1.515 62.817 61.300 0.004 0.000 1.347 211 I CB -1.189 36.813 38.000 0.004 0.000 1.044 211 I HN 0.267 nan 8.210 nan 0.000 0.408 212 S N 0.379 116.082 115.700 0.004 0.000 2.370 212 S HA -0.189 4.281 4.470 0.000 0.000 0.226 212 S C 2.214 176.818 174.600 0.008 0.000 1.033 212 S CA 1.620 59.824 58.200 0.006 0.000 1.011 212 S CB -0.168 63.033 63.200 0.001 0.000 0.852 212 S HN 0.503 nan 8.310 nan 0.000 0.457 213 A N 1.614 124.436 122.820 0.003 0.000 1.841 213 A HA -0.053 4.266 4.320 0.000 0.000 0.216 213 A C 2.191 179.781 177.584 0.009 0.000 1.199 213 A CA 1.822 53.861 52.037 0.002 0.000 0.621 213 A CB -1.234 17.764 19.000 -0.002 0.000 0.835 213 A HN 0.596 nan 8.150 nan 0.000 0.445 214 L N -0.950 120.278 121.223 0.009 0.000 1.990 214 L HA -0.189 4.151 4.340 0.000 0.000 0.213 214 L C 2.286 179.172 176.870 0.026 0.000 1.072 214 L CA 2.360 57.208 54.840 0.013 0.000 0.755 214 L CB -0.555 41.509 42.059 0.008 0.000 0.889 214 L HN 0.334 nan 8.230 nan 0.000 0.432 215 L N -0.810 120.428 121.223 0.026 0.000 2.027 215 L HA -0.157 4.183 4.340 0.000 0.000 0.206 215 L C 2.458 179.361 176.870 0.056 0.000 1.074 215 L CA 2.408 57.270 54.840 0.038 0.000 0.745 215 L CB -1.120 40.956 42.059 0.030 0.000 0.898 215 L HN 0.370 nan 8.230 nan 0.000 0.433 216 T N -0.829 113.755 114.554 0.050 0.000 2.699 216 T HA -0.186 4.164 4.350 0.000 0.000 0.268 216 T C 1.959 176.725 174.700 0.109 0.000 1.036 216 T CA 1.631 63.771 62.100 0.067 0.000 1.147 216 T CB -0.256 68.634 68.868 0.036 0.000 0.862 216 T HN 0.431 nan 8.240 nan 0.000 0.446 217 S N 1.524 117.277 115.700 0.088 0.000 2.344 217 S HA -0.024 4.446 4.470 0.000 0.000 0.217 217 S C 2.062 176.767 174.600 0.176 0.000 1.033 217 S CA 1.044 59.318 58.200 0.123 0.000 1.017 217 S CB -0.728 62.513 63.200 0.068 0.000 0.941 217 S HN 0.360 nan 8.310 nan 0.000 0.430 218 L N 1.158 122.452 121.223 0.118 0.000 1.991 218 L HA -0.227 4.113 4.340 0.000 0.000 0.221 218 L C 2.403 179.380 176.870 0.178 0.000 1.079 218 L CA 1.495 56.411 54.840 0.125 0.000 0.778 218 L CB -0.856 41.247 42.059 0.074 0.000 0.893 218 L HN 0.286 nan 8.230 nan 0.000 0.437 219 L N -1.957 119.352 121.223 0.144 0.000 2.191 219 L HA -0.244 4.096 4.340 0.000 0.000 0.212 219 L C 2.503 179.456 176.870 0.138 0.000 1.103 219 L CA 1.031 55.948 54.840 0.128 0.000 0.769 219 L CB -0.573 41.546 42.059 0.100 0.000 0.908 219 L HN 0.223 nan 8.230 nan 0.000 0.438 220 Y N -0.832 119.522 120.300 0.090 0.000 2.293 220 Y HA -0.334 4.216 4.550 -0.000 0.000 0.291 220 Y C 2.593 178.556 175.900 0.106 0.000 1.137 220 Y CA 1.483 59.628 58.100 0.075 0.000 1.202 220 Y CB -0.106 38.392 38.460 0.063 0.000 0.990 220 Y HN 0.152 nan 8.280 nan 0.000 0.537 221 Y N 0.304 120.617 120.300 0.022 0.000 2.109 221 Y HA -0.282 4.268 4.550 -0.000 0.000 0.285 221 Y C 2.240 178.133 175.900 -0.012 0.000 1.131 221 Y CA 2.097 60.194 58.100 -0.004 0.000 1.121 221 Y CB -0.642 37.848 38.460 0.050 0.000 0.987 221 Y HN 0.097 nan 8.280 nan 0.000 0.495 222 M N 0.403 119.993 119.600 -0.017 0.000 2.144 222 M HA -0.259 4.221 4.480 0.000 0.000 0.260 222 M C 2.286 178.553 176.300 -0.056 0.000 1.067 222 M CA 1.967 57.232 55.300 -0.059 0.000 1.095 222 M CB -0.433 32.203 32.600 0.060 0.000 1.365 222 M HN 0.134 nan 8.290 nan 0.000 0.406 223 K N 0.688 121.042 120.400 -0.076 0.000 2.057 223 K HA -0.112 4.208 4.320 0.000 0.000 0.206 223 K C 1.980 178.560 176.600 -0.034 0.000 1.050 223 K CA 1.375 57.648 56.287 -0.023 0.000 0.935 223 K CB -0.098 32.334 32.500 -0.114 0.000 0.715 223 K HN 0.243 nan 8.250 nan 0.000 0.439 224 R N -0.098 120.239 120.500 -0.272 0.000 2.075 224 R HA -0.120 4.220 4.340 0.000 0.000 0.232 224 R C 2.327 178.536 176.300 -0.151 0.000 1.126 224 R CA 1.413 57.370 56.100 -0.238 0.000 0.963 224 R CB -1.140 28.949 30.300 -0.350 0.000 0.858 224 R HN 0.467 nan 8.270 nan 0.000 0.435 225 H N 1.733 120.573 119.070 -0.384 0.000 2.252 225 H HA -0.125 4.431 4.556 0.000 0.000 0.292 225 H C 1.880 177.110 175.328 -0.163 0.000 1.082 225 H CA 2.148 57.975 56.048 -0.368 0.000 1.229 225 H CB 0.181 29.630 29.762 -0.522 0.000 1.353 225 H HN -0.121 nan 8.280 nan 0.000 0.488 226 K N -0.032 120.299 120.400 -0.115 0.000 1.991 226 K HA -0.207 4.113 4.320 0.000 0.000 0.212 226 K C 2.357 178.842 176.600 -0.192 0.000 1.049 226 K CA 1.671 57.861 56.287 -0.162 0.000 0.932 226 K CB -1.214 31.234 32.500 -0.086 0.000 0.717 226 K HN 0.464 nan 8.250 nan 0.000 0.441 227 W N 2.239 123.442 121.300 -0.163 0.000 2.341 227 W HA -0.235 4.425 4.660 -0.000 0.000 0.283 227 W C 2.613 179.048 176.519 -0.139 0.000 1.215 227 W CA 2.076 59.340 57.345 -0.135 0.000 1.211 227 W CB -0.784 28.602 29.460 -0.123 0.000 1.131 227 W HN 0.284 nan 8.180 nan 0.000 0.552 228 S N 0.008 115.714 115.700 0.010 0.000 2.381 228 S HA -0.339 4.131 4.470 0.000 0.000 0.230 228 S C 1.814 176.383 174.600 -0.053 0.000 1.052 228 S CA 2.042 60.218 58.200 -0.040 0.000 1.068 228 S CB -1.396 61.728 63.200 -0.126 0.000 0.918 228 S HN 0.121 nan 8.310 nan 0.000 0.448 229 V N 2.201 122.044 119.914 -0.118 0.000 2.277 229 V HA -0.240 3.880 4.120 0.000 0.000 0.255 229 V C 2.539 178.589 176.094 -0.074 0.000 1.074 229 V CA 2.398 64.629 62.300 -0.114 0.000 1.058 229 V CB -0.805 30.921 31.823 -0.161 0.000 0.656 229 V HN 0.532 nan 8.190 nan 0.000 0.449 230 L N -1.409 119.778 121.223 -0.060 0.000 2.307 230 L HA 0.006 4.346 4.340 0.000 0.000 0.211 230 L C 2.576 179.488 176.870 0.070 0.000 1.099 230 L CA 0.660 55.497 54.840 -0.004 0.000 0.816 230 L CB -0.389 41.660 42.059 -0.016 0.000 0.952 230 L HN 0.226 nan 8.230 nan 0.000 0.455 231 K N 0.272 120.728 120.400 0.094 0.000 2.025 231 K HA -0.087 4.233 4.320 0.000 0.000 0.207 231 K C 2.304 178.928 176.600 0.040 0.000 1.049 231 K CA 1.758 58.094 56.287 0.082 0.000 0.933 231 K CB -0.438 32.108 32.500 0.076 0.000 0.714 231 K HN 0.339 nan 8.250 nan 0.000 0.438 232 S N 0.764 116.474 115.700 0.018 0.000 2.461 232 S HA -0.071 4.399 4.470 0.000 0.000 0.228 232 S C 1.117 175.721 174.600 0.006 0.000 1.005 232 S CA -0.134 58.072 58.200 0.009 0.000 0.942 232 S CB -0.221 62.977 63.200 -0.003 0.000 0.776 232 S HN 0.196 nan 8.310 nan 0.000 0.514 233 R N 2.125 122.627 120.500 0.003 0.000 2.474 233 R HA -0.062 4.278 4.340 0.000 0.000 0.275 233 R C -0.859 175.445 176.300 0.006 0.000 0.945 233 R CA 0.943 57.042 56.100 -0.000 0.000 1.115 233 R CB 0.166 30.465 30.300 -0.002 0.000 0.874 233 R HN 0.387 nan 8.270 nan 0.000 0.421 234 K N 5.375 125.777 120.400 0.004 0.000 2.378 234 K HA 0.364 4.684 4.320 0.000 0.000 0.252 234 K C -0.610 175.997 176.600 0.012 0.000 0.931 234 K CA -0.700 55.593 56.287 0.009 0.000 0.794 234 K CB 1.989 34.494 32.500 0.009 0.000 1.181 234 K HN 0.570 nan 8.250 nan 0.000 0.425 235 M N 0.093 119.704 119.600 0.018 0.000 2.572 235 M HA 0.853 5.333 4.480 0.000 0.000 0.299 235 M C -1.635 174.688 176.300 0.039 0.000 1.205 235 M CA -0.816 54.499 55.300 0.025 0.000 0.876 235 M CB 2.447 35.061 32.600 0.022 0.000 1.728 235 M HN 0.592 nan 8.290 nan 0.000 0.458 236 A N 1.788 124.641 122.820 0.055 0.000 2.515 236 A HA 0.688 5.008 4.320 0.000 0.000 0.298 236 A C -2.334 175.333 177.584 0.138 0.000 1.059 236 A CA -0.524 51.559 52.037 0.077 0.000 0.698 236 A CB 1.564 20.591 19.000 0.045 0.000 1.289 236 A HN 0.882 nan 8.150 nan 0.000 0.404 237 Y N 1.977 122.276 120.300 -0.002 0.000 2.434 237 Y HA 0.554 5.104 4.550 0.000 0.000 0.341 237 Y C 0.111 176.010 175.900 -0.002 0.000 0.965 237 Y CA -0.845 57.254 58.100 -0.002 0.000 1.205 237 Y CB 0.684 39.143 38.460 -0.001 0.000 1.121 237 Y HN 0.594 nan 8.280 nan 0.000 0.507 238 R N 7.617 128.024 120.500 -0.155 0.000 2.790 238 R HA 0.280 4.620 4.340 0.000 0.000 0.274 238 R C -2.329 173.779 176.300 -0.321 0.000 1.334 238 R CA -1.683 54.270 56.100 -0.245 0.000 1.543 238 R CB 0.282 30.524 30.300 -0.096 0.000 1.154 238 R HN 0.569 nan 8.270 nan 0.000 0.601 239 P HA 0.095 nan 4.420 nan 0.000 0.269 239 P C -2.311 174.866 177.300 -0.205 0.000 1.215 239 P CA -0.784 62.065 63.100 -0.418 0.000 0.780 239 P CB 0.284 31.635 31.700 -0.581 0.000 0.898 240 P HA 0.354 nan 4.420 nan 0.000 0.276 240 P C -1.495 175.765 177.300 -0.066 0.000 1.244 240 P CA -0.390 62.667 63.100 -0.070 0.000 0.801 240 P CB 1.672 33.350 31.700 -0.037 0.000 1.006 241 K N 0.000 120.368 120.400 -0.053 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 241 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543