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 3c0g_1_B DATA FIRST_RESID 5 DATA SEQUENCE DVLFEDVYEL CEVIGKGPFS VVRRCINRET GQQFAVKIVD VAKFTSSPGL DATA SEQUENCE STEDLKREAS ICHMLKHPHI VELLETYSSD GMLYMVFEFM DGADLCFEIV DATA SEQUENCE KRADAGFVYS EAVASHYMRQ ILEALRYCHD NNIIHRDVKP HCVLLASKEN DATA SEQUENCE SAPVKLGGFG VAIQLGESGL VAGGRVGTPH FMAPEVVKRE PYGKPVDVWG DATA SEQUENCE CGVILFILLS GCLPFYGTKE RLFEGIIKGK YKMNPRQWSH ISESAKDLVR DATA SEQUENCE RMLMLDPAER ITVYEALNHP WLKERDRYAY KIHLPETVEQ LRKFNARRKL DATA SEQUENCE KGAVLAAVSS HKFNSFYGDP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.328 176.300 0.047 0.000 2.045 5 D CA 0.000 54.026 54.000 0.043 0.000 0.868 5 D CB 0.000 40.834 40.800 0.057 0.000 0.688 6 V N 0.132 120.091 119.914 0.075 0.000 2.403 6 V HA 0.273 4.397 4.120 0.007 0.000 0.239 6 V C 0.528 176.679 176.094 0.096 0.000 1.041 6 V CA 0.631 62.987 62.300 0.092 0.000 1.051 6 V CB -0.419 31.488 31.823 0.140 0.000 0.704 6 V HN 0.701 nan 8.190 nan 0.000 0.472 7 L N -1.233 120.086 121.223 0.159 0.000 0.762 7 L HA -0.236 4.109 4.340 0.007 0.000 0.363 7 L C 0.269 177.079 176.870 -0.100 0.000 1.004 7 L CA 0.394 55.279 54.840 0.075 0.000 1.223 7 L CB -1.219 40.865 42.059 0.043 0.000 0.295 7 L HN 0.223 nan 8.230 nan 0.000 0.182 8 F N 2.740 122.413 119.950 -0.462 0.000 2.126 8 F HA -0.084 4.446 4.527 0.004 0.000 0.299 8 F C 1.961 177.484 175.800 -0.461 0.000 1.096 8 F CA 2.272 59.768 58.000 -0.839 0.000 1.255 8 F CB 0.113 38.292 39.000 -1.368 0.000 0.997 8 F HN 0.831 nan 8.300 nan 0.000 0.479 9 E N -0.375 119.652 120.200 -0.287 0.000 2.435 9 E HA -0.136 4.218 4.350 0.007 0.000 0.195 9 E C 1.467 177.936 176.600 -0.218 0.000 1.029 9 E CA 0.569 56.830 56.400 -0.233 0.000 0.865 9 E CB -0.095 29.580 29.700 -0.042 0.000 0.833 9 E HN 0.466 nan 8.360 nan 0.000 0.510 10 D N -0.006 120.273 120.400 -0.202 0.000 2.218 10 D HA -0.113 4.531 4.640 0.007 0.000 0.204 10 D C 1.707 177.864 176.300 -0.238 0.000 0.976 10 D CA 0.879 54.778 54.000 -0.168 0.000 0.853 10 D CB 0.322 41.055 40.800 -0.112 0.000 0.939 10 D HN 0.115 nan 8.370 nan 0.000 0.481 11 V N -1.144 118.549 119.914 -0.370 0.000 3.212 11 V HA 0.061 4.185 4.120 0.007 0.000 0.244 11 V C 0.043 175.671 176.094 -0.777 0.000 1.151 11 V CA 0.382 62.379 62.300 -0.505 0.000 1.119 11 V CB 0.053 31.600 31.823 -0.460 0.000 0.838 11 V HN 0.004 nan 8.190 nan 0.000 0.470 12 Y N -0.094 119.819 120.300 -0.646 0.000 2.499 12 Y HA 0.569 5.122 4.550 0.005 0.000 0.347 12 Y C 0.004 175.682 175.900 -0.371 0.000 0.987 12 Y CA -1.102 56.639 58.100 -0.599 0.000 1.044 12 Y CB 1.706 39.491 38.460 -1.125 0.000 1.245 12 Y HN 0.010 nan 8.280 nan 0.000 0.461 13 E N 3.107 123.292 120.200 -0.026 0.000 2.175 13 E HA 0.447 4.801 4.350 0.007 0.000 0.278 13 E C -1.521 175.130 176.600 0.085 0.000 0.969 13 E CA -0.525 55.880 56.400 0.007 0.000 0.796 13 E CB 0.904 30.600 29.700 -0.007 0.000 1.104 13 E HN 0.643 nan 8.360 nan 0.000 0.395 14 L N 4.467 125.750 121.223 0.100 0.000 2.305 14 L HA 0.307 4.652 4.340 0.007 0.000 0.281 14 L C -0.196 176.723 176.870 0.082 0.000 1.085 14 L CA -0.675 54.248 54.840 0.138 0.000 0.813 14 L CB 0.884 43.039 42.059 0.160 0.000 1.157 14 L HN 0.752 nan 8.230 nan 0.000 0.436 15 C N 0.819 120.163 119.300 0.073 0.000 3.018 15 C HA 0.405 4.869 4.460 0.007 0.000 0.393 15 C C -0.175 174.840 174.990 0.041 0.000 2.195 15 C CA -0.854 58.185 59.018 0.034 0.000 1.696 15 C CB 1.319 29.055 27.740 -0.007 0.000 2.455 15 C HN 0.754 nan 8.230 nan 0.000 0.478 16 E N 0.818 121.035 120.200 0.027 0.000 2.415 16 E HA 0.309 4.663 4.350 0.007 0.000 0.262 16 E C -0.715 175.916 176.600 0.052 0.000 1.038 16 E CA -0.237 56.184 56.400 0.035 0.000 0.921 16 E CB -0.149 29.567 29.700 0.028 0.000 0.950 16 E HN 0.299 nan 8.360 nan 0.000 0.438 17 V N 3.555 123.497 119.914 0.046 0.000 2.540 17 V HA -0.023 4.101 4.120 0.007 0.000 0.297 17 V C 1.197 177.324 176.094 0.055 0.000 1.024 17 V CA 0.480 62.810 62.300 0.050 0.000 1.105 17 V CB -0.418 31.425 31.823 0.033 0.000 0.938 17 V HN 0.777 nan 8.190 nan 0.000 0.482 18 I N 1.648 122.263 120.570 0.075 0.000 4.154 18 I HA 0.693 4.867 4.170 0.007 0.000 0.334 18 I C 0.685 176.843 176.117 0.068 0.000 1.371 18 I CA 0.103 61.450 61.300 0.079 0.000 1.110 18 I CB 0.712 38.793 38.000 0.136 0.000 1.085 18 I HN 0.625 nan 8.210 nan 0.000 0.398 19 G N 1.270 110.110 108.800 0.066 0.000 2.691 19 G HA2 0.425 4.389 3.960 0.007 0.000 0.298 19 G HA3 0.425 4.389 3.960 0.007 0.000 0.298 19 G C -1.873 173.055 174.900 0.045 0.000 1.471 19 G CA -0.699 44.446 45.100 0.074 0.000 0.912 19 G HN 0.033 nan 8.290 nan 0.000 0.553 20 K N -0.070 120.347 120.400 0.028 0.000 2.375 20 K HA 0.795 5.119 4.320 0.007 0.000 0.249 20 K C 0.009 176.584 176.600 -0.041 0.000 0.942 20 K CA -0.676 55.604 56.287 -0.012 0.000 0.806 20 K CB 2.746 35.229 32.500 -0.028 0.000 1.227 20 K HN 0.764 nan 8.250 nan 0.000 0.430 21 G N 0.820 109.572 108.800 -0.080 0.000 2.949 21 G HA2 0.376 4.341 3.960 0.007 0.000 0.285 21 G HA3 0.376 4.341 3.960 0.007 0.000 0.285 21 G C -2.404 172.328 174.900 -0.280 0.000 1.395 21 G CA -1.131 43.879 45.100 -0.151 0.000 0.901 21 G HN 0.258 nan 8.290 nan 0.000 0.519 22 P HA 0.060 nan 4.420 nan 0.000 0.216 22 P C 0.538 177.335 177.300 -0.838 0.000 1.153 22 P CA 1.271 63.839 63.100 -0.888 0.000 0.848 22 P CB 0.041 30.790 31.700 -1.586 0.000 0.787 23 F N -1.740 118.140 119.950 -0.118 0.000 2.724 23 F HA 0.299 4.829 4.527 0.006 0.000 0.310 23 F C 0.696 176.474 175.800 -0.037 0.000 1.107 23 F CA -0.424 57.564 58.000 -0.020 0.000 1.218 23 F CB 0.080 39.166 39.000 0.143 0.000 1.042 23 F HN -0.175 nan 8.300 nan 0.000 0.540 24 S N -0.604 115.113 115.700 0.030 0.000 2.618 24 S HA 0.801 5.275 4.470 0.007 0.000 0.277 24 S C -1.433 173.154 174.600 -0.022 0.000 1.138 24 S CA -0.893 57.309 58.200 0.004 0.000 0.844 24 S CB 2.351 65.563 63.200 0.019 0.000 1.127 24 S HN -0.109 nan 8.310 nan 0.000 0.474 25 V N 1.304 121.205 119.914 -0.021 0.000 2.709 25 V HA 0.670 4.794 4.120 0.007 0.000 0.308 25 V C -1.280 174.823 176.094 0.016 0.000 1.062 25 V CA -0.578 61.718 62.300 -0.005 0.000 0.901 25 V CB 2.007 33.825 31.823 -0.008 0.000 1.003 25 V HN 0.937 nan 8.190 nan 0.000 0.425 26 V N 7.467 127.406 119.914 0.043 0.000 2.398 26 V HA 0.676 4.801 4.120 0.007 0.000 0.286 26 V C -0.006 176.143 176.094 0.092 0.000 1.026 26 V CA -0.623 61.722 62.300 0.075 0.000 0.868 26 V CB 1.552 33.423 31.823 0.080 0.000 0.982 26 V HN 0.961 nan 8.190 nan 0.000 0.443 27 R N 3.439 124.007 120.500 0.113 0.000 2.795 27 R HA 0.696 5.041 4.340 0.007 0.000 0.275 27 R C -0.523 175.868 176.300 0.153 0.000 0.981 27 R CA -1.077 55.095 56.100 0.121 0.000 0.917 27 R CB 2.162 32.519 30.300 0.095 0.000 1.202 27 R HN 0.583 nan 8.270 nan 0.000 0.469 28 R N 0.925 121.493 120.500 0.113 0.000 2.590 28 R HA 0.230 4.574 4.340 0.007 0.000 0.274 28 R C -0.508 175.815 176.300 0.037 0.000 1.061 28 R CA 0.042 56.140 56.100 -0.003 0.000 1.081 28 R CB 0.387 30.575 30.300 -0.187 0.000 0.984 28 R HN 0.886 nan 8.270 nan 0.000 0.448 29 C N 2.514 121.853 119.300 0.065 0.000 3.236 29 C HA 0.729 5.194 4.460 0.007 0.000 0.312 29 C C -0.658 174.447 174.990 0.192 0.000 1.374 29 C CA -1.143 57.972 59.018 0.163 0.000 1.455 29 C CB 0.821 28.731 27.740 0.284 0.000 1.834 29 C HN 0.777 nan 8.230 nan 0.000 0.460 30 I N 2.385 123.085 120.570 0.217 0.000 2.478 30 I HA 0.285 4.460 4.170 0.007 0.000 0.287 30 I C -0.331 175.885 176.117 0.164 0.000 1.042 30 I CA -0.225 61.186 61.300 0.186 0.000 1.067 30 I CB 1.456 39.481 38.000 0.041 0.000 1.233 30 I HN 0.793 nan 8.210 nan 0.000 0.431 31 N N 6.371 125.183 118.700 0.187 0.000 2.417 31 N HA 0.017 4.762 4.740 0.007 0.000 0.272 31 N C 1.089 176.502 175.510 -0.161 0.000 1.304 31 N CA 0.419 53.351 53.050 -0.196 0.000 0.906 31 N CB 0.777 39.253 38.487 -0.018 0.000 1.135 31 N HN 0.588 nan 8.380 nan 0.000 0.483 32 R N 2.799 123.148 120.500 -0.252 0.000 2.105 32 R HA -0.196 4.148 4.340 0.007 0.000 0.239 32 R C 1.620 177.845 176.300 -0.125 0.000 1.135 32 R CA 1.484 57.486 56.100 -0.164 0.000 0.967 32 R CB 0.008 30.197 30.300 -0.185 0.000 0.861 32 R HN 0.690 nan 8.270 nan 0.000 0.442 33 E N -0.082 120.029 120.200 -0.148 0.000 2.107 33 E HA -0.128 4.227 4.350 0.007 0.000 0.191 33 E C 1.609 178.174 176.600 -0.059 0.000 0.982 33 E CA 1.639 57.980 56.400 -0.099 0.000 0.809 33 E CB 0.263 29.898 29.700 -0.108 0.000 0.756 33 E HN 0.423 nan 8.360 nan 0.000 0.459 34 T N -4.559 109.969 114.554 -0.043 0.000 3.000 34 T HA 0.289 4.643 4.350 0.007 0.000 0.248 34 T C 1.504 176.205 174.700 0.003 0.000 1.034 34 T CA 0.629 62.727 62.100 -0.003 0.000 1.060 34 T CB 0.798 69.691 68.868 0.041 0.000 0.983 34 T HN 0.282 nan 8.240 nan 0.000 0.482 35 G N 1.116 109.917 108.800 0.001 0.000 2.176 35 G HA2 -0.268 3.696 3.960 0.007 0.000 0.253 35 G HA3 -0.268 3.696 3.960 0.007 0.000 0.253 35 G C -0.116 174.785 174.900 0.002 0.000 0.979 35 G CA 0.248 45.346 45.100 -0.004 0.000 0.641 35 G HN 0.862 nan 8.290 nan 0.000 0.530 36 Q N 0.371 120.198 119.800 0.045 0.000 2.352 36 Q HA 0.478 4.823 4.340 0.007 0.000 0.260 36 Q C 0.442 176.375 176.000 -0.111 0.000 0.976 36 Q CA -0.053 55.727 55.803 -0.038 0.000 0.881 36 Q CB 0.341 29.093 28.738 0.023 0.000 1.235 36 Q HN 0.555 nan 8.270 nan 0.000 0.419 37 Q N 2.261 121.858 119.800 -0.339 0.000 2.259 37 Q HA 0.413 4.757 4.340 0.007 0.000 0.249 37 Q C -1.247 174.389 176.000 -0.608 0.000 0.914 37 Q CA 0.015 55.606 55.803 -0.354 0.000 0.904 37 Q CB 0.881 29.371 28.738 -0.413 0.000 1.213 37 Q HN 0.453 nan 8.270 nan 0.000 0.428 38 F N -0.239 119.742 119.950 0.051 0.000 2.643 38 F HA 0.637 5.168 4.527 0.006 0.000 0.314 38 F C -0.496 175.440 175.800 0.227 0.000 1.096 38 F CA -1.174 56.951 58.000 0.209 0.000 0.953 38 F CB 1.481 40.607 39.000 0.209 0.000 1.345 38 F HN 0.464 nan 8.300 nan 0.000 0.468 39 A N 1.345 124.507 122.820 0.571 0.000 2.271 39 A HA 0.653 4.978 4.320 0.007 0.000 0.317 39 A C -1.359 176.465 177.584 0.401 0.000 1.245 39 A CA -0.715 51.603 52.037 0.469 0.000 0.857 39 A CB 1.059 20.328 19.000 0.448 0.000 1.175 39 A HN 0.633 nan 8.150 nan 0.000 0.512 40 V N 3.806 123.889 119.914 0.282 0.000 2.370 40 V HA 0.390 4.514 4.120 0.007 0.000 0.279 40 V C 0.139 176.332 176.094 0.165 0.000 1.029 40 V CA -0.644 61.775 62.300 0.198 0.000 0.870 40 V CB 1.192 33.061 31.823 0.077 0.000 0.984 40 V HN 0.867 nan 8.190 nan 0.000 0.451 41 K N 6.975 127.509 120.400 0.224 0.000 2.276 41 K HA 0.507 4.831 4.320 0.007 0.000 0.285 41 K C -0.911 175.683 176.600 -0.009 0.000 1.062 41 K CA -0.417 55.952 56.287 0.136 0.000 0.918 41 K CB 0.655 33.298 32.500 0.238 0.000 1.055 41 K HN 0.726 nan 8.250 nan 0.000 0.477 42 I N 4.976 125.488 120.570 -0.097 0.000 2.355 42 I HA 0.206 4.380 4.170 0.007 0.000 0.288 42 I C -0.753 175.239 176.117 -0.207 0.000 0.999 42 I CA -1.111 60.020 61.300 -0.281 0.000 1.163 42 I CB 1.840 39.645 38.000 -0.325 0.000 1.316 42 I HN 0.224 nan 8.210 nan 0.000 0.454 43 V N 4.894 124.661 119.914 -0.245 0.000 2.384 43 V HA 0.189 4.314 4.120 0.007 0.000 0.287 43 V C 0.040 176.047 176.094 -0.144 0.000 1.020 43 V CA -0.683 61.525 62.300 -0.153 0.000 0.850 43 V CB 1.674 33.379 31.823 -0.197 0.000 0.987 43 V HN 0.644 nan 8.190 nan 0.000 0.436 44 D N 3.914 124.291 120.400 -0.038 0.000 2.348 44 D HA 0.086 4.731 4.640 0.007 0.000 0.259 44 D C 1.008 177.324 176.300 0.027 0.000 1.296 44 D CA 0.265 54.264 54.000 -0.001 0.000 0.931 44 D CB 1.686 42.525 40.800 0.065 0.000 1.067 44 D HN 0.312 nan 8.370 nan 0.000 0.503 45 V N 4.552 124.452 119.914 -0.023 0.000 2.358 45 V HA -0.237 3.888 4.120 0.007 0.000 0.246 45 V C 2.449 178.566 176.094 0.038 0.000 1.047 45 V CA 1.953 64.246 62.300 -0.012 0.000 1.035 45 V CB -0.579 31.222 31.823 -0.036 0.000 0.658 45 V HN 0.664 nan 8.190 nan 0.000 0.452 46 A N 0.016 122.854 122.820 0.030 0.000 1.865 46 A HA -0.302 4.022 4.320 0.007 0.000 0.217 46 A C 2.345 179.951 177.584 0.038 0.000 1.191 46 A CA 2.410 54.465 52.037 0.032 0.000 0.623 46 A CB -0.564 18.453 19.000 0.028 0.000 0.826 46 A HN 0.511 nan 8.150 nan 0.000 0.444 47 K N -1.692 118.750 120.400 0.070 0.000 2.063 47 K HA -0.177 4.147 4.320 0.007 0.000 0.208 47 K C 1.841 178.425 176.600 -0.028 0.000 1.048 47 K CA 1.756 58.107 56.287 0.107 0.000 0.928 47 K CB -0.337 32.299 32.500 0.227 0.000 0.713 47 K HN 0.417 nan 8.250 nan 0.000 0.442 48 F N 1.370 121.128 119.950 -0.319 0.000 2.102 48 F HA -0.191 4.340 4.527 0.007 0.000 0.298 48 F C 2.041 177.554 175.800 -0.477 0.000 1.105 48 F CA 1.966 59.484 58.000 -0.804 0.000 1.239 48 F CB -0.357 38.321 39.000 -0.536 0.000 0.991 48 F HN -0.005 nan 8.300 nan 0.000 0.474 49 T N -0.867 113.669 114.554 -0.029 0.000 2.995 49 T HA -0.102 4.252 4.350 0.007 0.000 0.269 49 T C 2.113 176.759 174.700 -0.091 0.000 1.091 49 T CA 1.275 63.358 62.100 -0.028 0.000 1.128 49 T CB -0.236 68.661 68.868 0.048 0.000 0.891 49 T HN 0.203 nan 8.240 nan 0.000 0.492 50 S N 1.258 116.903 115.700 -0.091 0.000 2.357 50 S HA 0.040 4.514 4.470 0.007 0.000 0.221 50 S C 1.275 175.825 174.600 -0.085 0.000 1.031 50 S CA 0.081 58.245 58.200 -0.060 0.000 0.982 50 S CB -0.209 62.981 63.200 -0.017 0.000 0.853 50 S HN 0.478 nan 8.310 nan 0.000 0.458 51 S N 3.297 118.910 115.700 -0.144 0.000 2.626 51 S HA 0.048 4.522 4.470 0.007 0.000 0.303 51 S C -2.671 171.874 174.600 -0.092 0.000 1.256 51 S CA -1.218 56.930 58.200 -0.087 0.000 1.069 51 S CB 0.035 63.152 63.200 -0.139 0.000 0.807 51 S HN -0.001 nan 8.310 nan 0.000 0.500 52 P HA 0.203 nan 4.420 nan 0.000 0.264 52 P C 0.895 178.187 177.300 -0.014 0.000 1.193 52 P CA 1.039 64.132 63.100 -0.012 0.000 0.763 52 P CB 0.209 31.916 31.700 0.013 0.000 0.810 53 G N 1.874 110.658 108.800 -0.027 0.000 2.195 53 G HA2 -0.215 3.750 3.960 0.007 0.000 0.246 53 G HA3 -0.215 3.750 3.960 0.007 0.000 0.246 53 G C -0.193 174.680 174.900 -0.045 0.000 0.984 53 G CA -0.328 44.760 45.100 -0.020 0.000 0.633 53 G HN 0.461 nan 8.290 nan 0.000 0.525 54 L N 1.104 122.256 121.223 -0.119 0.000 2.330 54 L HA 0.812 5.157 4.340 0.007 0.000 0.271 54 L C 0.543 177.342 176.870 -0.119 0.000 1.013 54 L CA -0.276 54.442 54.840 -0.204 0.000 0.816 54 L CB 2.242 43.921 42.059 -0.633 0.000 1.287 54 L HN 0.447 nan 8.230 nan 0.000 0.435 55 S N -1.298 114.407 115.700 0.009 0.000 2.671 55 S HA 0.366 4.840 4.470 0.007 0.000 0.277 55 S C 0.406 175.109 174.600 0.172 0.000 1.165 55 S CA -0.473 57.769 58.200 0.071 0.000 0.822 55 S CB 1.505 64.732 63.200 0.045 0.000 1.150 55 S HN 0.527 nan 8.310 nan 0.000 0.479 56 T N 1.201 115.820 114.554 0.109 0.000 2.720 56 T HA -0.081 4.273 4.350 0.007 0.000 0.268 56 T C 1.418 176.160 174.700 0.070 0.000 1.037 56 T CA 2.042 64.191 62.100 0.081 0.000 1.144 56 T CB -0.605 68.287 68.868 0.041 0.000 0.864 56 T HN 0.690 nan 8.240 nan 0.000 0.444 57 E N 1.186 121.427 120.200 0.067 0.000 2.187 57 E HA -0.152 4.202 4.350 0.007 0.000 0.199 57 E C 1.957 178.606 176.600 0.081 0.000 1.004 57 E CA 1.109 57.545 56.400 0.060 0.000 0.813 57 E CB -0.315 29.416 29.700 0.052 0.000 0.736 57 E HN 0.473 nan 8.360 nan 0.000 0.468 58 D N -0.742 119.740 120.400 0.136 0.000 2.149 58 D HA -0.064 4.580 4.640 0.007 0.000 0.201 58 D C 1.985 178.353 176.300 0.114 0.000 0.972 58 D CA 0.527 54.635 54.000 0.180 0.000 0.835 58 D CB -0.058 40.938 40.800 0.326 0.000 0.966 58 D HN 0.233 nan 8.370 nan 0.000 0.476 59 L N 0.825 122.071 121.223 0.039 0.000 2.109 59 L HA -0.107 4.237 4.340 0.007 0.000 0.207 59 L C 2.408 179.254 176.870 -0.039 0.000 1.086 59 L CA 0.844 55.624 54.840 -0.101 0.000 0.760 59 L CB -0.203 41.732 42.059 -0.206 0.000 0.910 59 L HN -0.080 nan 8.230 nan 0.000 0.437 60 K N -0.067 120.329 120.400 -0.007 0.000 2.063 60 K HA -0.199 4.126 4.320 0.007 0.000 0.208 60 K C 2.173 178.780 176.600 0.012 0.000 1.048 60 K CA 1.069 57.353 56.287 -0.005 0.000 0.928 60 K CB -0.361 32.140 32.500 0.002 0.000 0.713 60 K HN 0.221 nan 8.250 nan 0.000 0.442 61 R N 1.704 122.226 120.500 0.037 0.000 2.066 61 R HA -0.142 4.202 4.340 0.007 0.000 0.232 61 R C 2.111 178.454 176.300 0.071 0.000 1.131 61 R CA 1.556 57.689 56.100 0.056 0.000 0.955 61 R CB -0.165 30.179 30.300 0.075 0.000 0.851 61 R HN 0.353 nan 8.270 nan 0.000 0.432 62 E N -0.188 120.059 120.200 0.078 0.000 2.051 62 E HA -0.180 4.174 4.350 0.007 0.000 0.192 62 E C 1.774 178.430 176.600 0.093 0.000 0.991 62 E CA 1.358 57.821 56.400 0.104 0.000 0.799 62 E CB -0.122 29.635 29.700 0.096 0.000 0.748 62 E HN 0.404 nan 8.360 nan 0.000 0.449 63 A N 0.519 123.367 122.820 0.046 0.000 1.933 63 A HA -0.173 4.151 4.320 0.007 0.000 0.218 63 A C 2.338 179.946 177.584 0.040 0.000 1.175 63 A CA 1.851 53.905 52.037 0.027 0.000 0.628 63 A CB -0.790 18.197 19.000 -0.021 0.000 0.814 63 A HN 0.354 nan 8.150 nan 0.000 0.444 64 S N -0.589 115.128 115.700 0.028 0.000 2.368 64 S HA -0.092 4.383 4.470 0.007 0.000 0.224 64 S C 1.924 176.579 174.600 0.092 0.000 1.029 64 S CA 1.362 59.581 58.200 0.032 0.000 0.988 64 S CB -0.445 62.764 63.200 0.016 0.000 0.838 64 S HN 0.486 nan 8.310 nan 0.000 0.462 65 I N 0.835 121.456 120.570 0.085 0.000 2.163 65 I HA -0.192 3.982 4.170 0.007 0.000 0.240 65 I C 2.503 178.655 176.117 0.059 0.000 1.081 65 I CA 1.024 62.371 61.300 0.078 0.000 1.353 65 I CB -0.494 37.563 38.000 0.095 0.000 1.054 65 I HN 0.406 nan 8.210 nan 0.000 0.407 66 C N -0.160 119.189 119.300 0.083 0.000 2.411 66 C HA -0.239 4.226 4.460 0.007 0.000 0.279 66 C C 2.789 177.815 174.990 0.061 0.000 1.288 66 C CA 1.405 60.468 59.018 0.076 0.000 1.764 66 C CB -1.588 26.266 27.740 0.191 0.000 1.974 66 C HN 0.571 nan 8.230 nan 0.000 0.498 67 H N -0.194 118.866 119.070 -0.016 0.000 2.423 67 H HA -0.071 4.489 4.556 0.007 0.000 0.297 67 H C 2.190 177.518 175.328 0.001 0.000 1.075 67 H CA 1.662 57.694 56.048 -0.026 0.000 1.342 67 H CB -0.188 29.555 29.762 -0.031 0.000 1.395 67 H HN 0.401 nan 8.280 nan 0.000 0.530 68 M N -0.001 119.632 119.600 0.056 0.000 2.334 68 M HA 0.058 4.542 4.480 0.007 0.000 0.266 68 M C -0.065 176.269 176.300 0.057 0.000 1.082 68 M CA 0.586 55.907 55.300 0.036 0.000 1.141 68 M CB 0.334 32.981 32.600 0.080 0.000 1.380 68 M HN 0.166 nan 8.290 nan 0.000 0.440 69 L N 3.847 125.101 121.223 0.051 0.000 2.536 69 L HA 0.079 4.423 4.340 0.007 0.000 0.282 69 L C -0.452 176.485 176.870 0.112 0.000 1.147 69 L CA -0.018 54.916 54.840 0.158 0.000 0.936 69 L CB -0.243 41.781 42.059 -0.060 0.000 1.279 69 L HN 0.034 nan 8.230 nan 0.000 0.461 70 K N 4.085 124.571 120.400 0.143 0.000 2.464 70 K HA 0.439 4.763 4.320 0.007 0.000 0.252 70 K C -0.896 175.518 176.600 -0.310 0.000 1.000 70 K CA -0.389 55.868 56.287 -0.050 0.000 0.951 70 K CB 1.592 34.077 32.500 -0.025 0.000 1.183 70 K HN 0.446 nan 8.250 nan 0.000 0.445 71 H N 2.409 121.241 119.070 -0.396 0.000 2.974 71 H HA 0.196 4.756 4.556 0.007 0.000 0.366 71 H C -2.107 173.074 175.328 -0.246 0.000 1.155 71 H CA -1.480 54.282 56.048 -0.477 0.000 1.186 71 H CB 2.673 32.039 29.762 -0.659 0.000 1.799 71 H HN 0.054 nan 8.280 nan 0.000 0.541 72 P HA -0.129 nan 4.420 nan 0.000 0.218 72 P C 0.475 177.516 177.300 -0.431 0.000 1.146 72 P CA 1.389 64.189 63.100 -0.500 0.000 0.813 72 P CB 0.177 31.484 31.700 -0.654 0.000 0.778 73 H N -1.900 117.269 119.070 0.166 0.000 2.487 73 H HA 0.356 4.916 4.556 0.007 0.000 0.290 73 H C 0.383 175.822 175.328 0.185 0.000 1.081 73 H CA -0.183 55.977 56.048 0.187 0.000 1.116 73 H CB 0.252 30.136 29.762 0.203 0.000 1.560 73 H HN 0.207 nan 8.280 nan 0.000 0.548 74 I N 1.353 122.062 120.570 0.231 0.000 2.447 74 I HA 0.112 4.286 4.170 0.007 0.000 0.287 74 I C 0.104 176.318 176.117 0.161 0.000 1.023 74 I CA -0.961 60.473 61.300 0.223 0.000 1.083 74 I CB 2.881 40.987 38.000 0.178 0.000 1.245 74 I HN -0.236 nan 8.210 nan 0.000 0.434 75 V N 5.653 125.681 119.914 0.191 0.000 2.506 75 V HA -0.101 4.023 4.120 0.007 0.000 0.296 75 V C 0.681 176.941 176.094 0.276 0.000 1.004 75 V CA 0.366 62.781 62.300 0.191 0.000 1.150 75 V CB -0.011 31.899 31.823 0.144 0.000 0.911 75 V HN 0.764 nan 8.190 nan 0.000 0.476 76 E N 4.356 124.701 120.200 0.242 0.000 2.313 76 E HA 0.324 4.678 4.350 0.007 0.000 0.276 76 E C -0.601 176.154 176.600 0.257 0.000 1.031 76 E CA -0.933 55.588 56.400 0.201 0.000 0.857 76 E CB 1.271 31.034 29.700 0.105 0.000 1.040 76 E HN 0.574 nan 8.360 nan 0.000 0.408 77 L N 6.400 127.659 121.223 0.061 0.000 2.278 77 L HA 0.075 4.419 4.340 0.007 0.000 0.287 77 L C 0.097 176.866 176.870 -0.168 0.000 1.072 77 L CA -0.058 54.576 54.840 -0.344 0.000 0.819 77 L CB 0.811 42.598 42.059 -0.452 0.000 1.176 77 L HN 0.759 nan 8.230 nan 0.000 0.435 78 L N 3.171 124.316 121.223 -0.129 0.000 2.202 78 L HA 0.321 4.665 4.340 0.007 0.000 0.205 78 L C 0.741 177.570 176.870 -0.068 0.000 1.083 78 L CA 0.795 55.606 54.840 -0.049 0.000 0.790 78 L CB -0.758 41.306 42.059 0.008 0.000 0.942 78 L HN 0.736 nan 8.230 nan 0.000 0.452 79 E N -1.349 118.790 120.200 -0.103 0.000 2.401 79 E HA 0.346 4.700 4.350 0.007 0.000 0.280 79 E C -1.188 175.356 176.600 -0.093 0.000 1.039 79 E CA -0.282 56.067 56.400 -0.084 0.000 0.814 79 E CB 2.272 31.966 29.700 -0.010 0.000 1.275 79 E HN 0.075 nan 8.360 nan 0.000 0.448 80 T N -0.860 113.599 114.554 -0.158 0.000 2.909 80 T HA 0.680 5.034 4.350 0.007 0.000 0.299 80 T C -1.289 173.286 174.700 -0.207 0.000 1.073 80 T CA -0.604 61.451 62.100 -0.075 0.000 0.999 80 T CB 0.761 69.591 68.868 -0.063 0.000 1.098 80 T HN 0.314 nan 8.240 nan 0.000 0.477 81 Y N 0.353 120.714 120.300 0.101 0.000 2.576 81 Y HA 0.716 5.272 4.550 0.009 0.000 0.346 81 Y C 0.123 176.136 175.900 0.188 0.000 1.018 81 Y CA -0.899 57.287 58.100 0.145 0.000 1.050 81 Y CB 2.692 41.261 38.460 0.182 0.000 1.280 81 Y HN 1.001 nan 8.280 nan 0.000 0.474 82 S N 0.525 116.413 115.700 0.313 0.000 2.668 82 S HA 0.858 5.332 4.470 0.007 0.000 0.277 82 S C -1.076 173.662 174.600 0.230 0.000 1.170 82 S CA -0.742 57.605 58.200 0.245 0.000 0.994 82 S CB 1.326 64.591 63.200 0.108 0.000 1.051 82 S HN 0.875 nan 8.310 nan 0.000 0.484 83 S N 0.303 116.168 115.700 0.275 0.000 2.587 83 S HA 0.585 5.059 4.470 0.007 0.000 0.269 83 S C -0.779 173.939 174.600 0.196 0.000 1.154 83 S CA -0.459 57.868 58.200 0.211 0.000 0.824 83 S CB 1.076 64.396 63.200 0.200 0.000 1.118 83 S HN 1.510 nan 8.310 nan 0.000 0.462 84 D N 0.094 120.571 120.400 0.129 0.000 2.730 84 D HA -0.155 4.489 4.640 0.007 0.000 0.227 84 D C 1.095 177.435 176.300 0.067 0.000 1.196 84 D CA 1.812 55.869 54.000 0.095 0.000 0.620 84 D CB -1.942 38.918 40.800 0.100 0.000 1.012 84 D HN 2.278 nan 8.370 nan 0.000 0.411 85 G N -1.250 107.578 108.800 0.047 0.000 2.148 85 G HA2 -0.310 3.655 3.960 0.007 0.000 0.254 85 G HA3 -0.310 3.655 3.960 0.007 0.000 0.254 85 G C 0.264 175.143 174.900 -0.035 0.000 0.981 85 G CA 0.683 45.790 45.100 0.012 0.000 0.670 85 G HN 0.604 nan 8.290 nan 0.000 0.528 86 M N -0.680 118.877 119.600 -0.072 0.000 2.602 86 M HA 0.717 5.201 4.480 0.007 0.000 0.312 86 M C -0.634 175.488 176.300 -0.296 0.000 1.181 86 M CA -1.107 54.037 55.300 -0.260 0.000 0.910 86 M CB 2.349 34.654 32.600 -0.492 0.000 1.723 86 M HN 0.154 nan 8.290 nan 0.000 0.459 87 L N 2.583 123.592 121.223 -0.356 0.000 2.298 87 L HA 0.537 4.881 4.340 0.007 0.000 0.284 87 L C -1.893 174.769 176.870 -0.347 0.000 1.013 87 L CA -0.116 54.586 54.840 -0.230 0.000 0.824 87 L CB 0.638 42.609 42.059 -0.148 0.000 1.221 87 L HN 0.454 nan 8.230 nan 0.000 0.418 88 Y N 5.578 125.805 120.300 -0.122 0.000 2.328 88 Y HA 0.632 5.185 4.550 0.005 0.000 0.337 88 Y C 0.035 175.875 175.900 -0.100 0.000 1.008 88 Y CA -0.641 57.312 58.100 -0.245 0.000 1.129 88 Y CB 1.439 39.528 38.460 -0.619 0.000 1.185 88 Y HN 0.454 nan 8.280 nan 0.000 0.476 89 M N 4.321 123.941 119.600 0.033 0.000 2.085 89 M HA 0.386 4.870 4.480 0.007 0.000 0.309 89 M C -1.365 174.904 176.300 -0.052 0.000 0.947 89 M CA -0.743 54.539 55.300 -0.030 0.000 0.918 89 M CB 1.543 34.156 32.600 0.021 0.000 1.504 89 M HN 0.297 nan 8.290 nan 0.000 0.420 90 V N 4.481 124.321 119.914 -0.124 0.000 2.368 90 V HA 0.410 4.534 4.120 0.007 0.000 0.266 90 V C -0.477 175.544 176.094 -0.121 0.000 1.045 90 V CA -0.087 62.180 62.300 -0.055 0.000 0.899 90 V CB 0.040 31.794 31.823 -0.116 0.000 1.006 90 V HN 0.588 nan 8.190 nan 0.000 0.470 91 F N 2.335 122.400 119.950 0.192 0.000 2.541 91 F HA 0.459 4.990 4.527 0.006 0.000 0.331 91 F C 0.855 176.871 175.800 0.360 0.000 1.057 91 F CA -1.005 57.131 58.000 0.226 0.000 0.975 91 F CB 1.259 40.369 39.000 0.184 0.000 1.246 91 F HN 0.597 nan 8.300 nan 0.000 0.484 92 E N 1.002 121.510 120.200 0.513 0.000 2.392 92 E HA 0.048 4.402 4.350 0.007 0.000 0.264 92 E C -1.156 175.642 176.600 0.329 0.000 1.024 92 E CA -0.361 56.273 56.400 0.391 0.000 0.903 92 E CB 0.613 30.456 29.700 0.239 0.000 0.963 92 E HN 0.424 nan 8.360 nan 0.000 0.432 93 F N 4.161 124.156 119.950 0.074 0.000 2.438 93 F HA 0.189 4.721 4.527 0.008 0.000 0.356 93 F C -0.199 175.605 175.800 0.007 0.000 1.099 93 F CA -0.843 57.177 58.000 0.033 0.000 1.185 93 F CB 0.794 39.772 39.000 -0.037 0.000 1.115 93 F HN 0.432 nan 8.300 nan 0.000 0.526 94 M N 5.815 125.026 119.600 -0.648 0.000 2.069 94 M HA 0.086 4.571 4.480 0.007 0.000 0.349 94 M C 0.511 176.265 176.300 -0.910 0.000 1.194 94 M CA -0.114 54.857 55.300 -0.549 0.000 1.081 94 M CB 0.700 33.099 32.600 -0.335 0.000 1.500 94 M HN 0.588 nan 8.290 nan 0.000 0.438 95 D N 2.203 122.279 120.400 -0.541 0.000 2.378 95 D HA 0.086 4.730 4.640 0.007 0.000 0.227 95 D C 0.907 177.095 176.300 -0.188 0.000 1.012 95 D CA 0.552 54.367 54.000 -0.308 0.000 0.905 95 D CB 0.594 41.391 40.800 -0.004 0.000 0.895 95 D HN 0.765 nan 8.370 nan 0.000 0.532 96 G N -1.057 107.615 108.800 -0.214 0.000 2.537 96 G HA2 0.638 4.602 3.960 0.007 0.000 0.323 96 G HA3 0.638 4.602 3.960 0.007 0.000 0.323 96 G C -0.374 174.441 174.900 -0.142 0.000 1.207 96 G CA -0.221 44.802 45.100 -0.129 0.000 0.976 96 G HN 0.206 nan 8.290 nan 0.000 0.487 97 A N -0.305 122.470 122.820 -0.076 0.000 2.275 97 A HA 0.581 4.906 4.320 0.007 0.000 0.282 97 A C 0.575 178.146 177.584 -0.021 0.000 1.275 97 A CA 0.232 52.243 52.037 -0.042 0.000 0.842 97 A CB -0.001 19.002 19.000 0.005 0.000 1.280 97 A HN 0.878 nan 8.150 nan 0.000 0.508 98 D N -1.617 118.825 120.400 0.069 0.000 2.363 98 D HA 0.098 4.742 4.640 0.007 0.000 0.240 98 D C 0.860 177.152 176.300 -0.014 0.000 1.236 98 D CA -0.401 53.600 54.000 0.001 0.000 0.927 98 D CB 0.261 41.054 40.800 -0.012 0.000 1.150 98 D HN 0.216 nan 8.370 nan 0.000 0.458 99 L N 1.159 122.315 121.223 -0.110 0.000 2.013 99 L HA -0.160 4.184 4.340 0.007 0.000 0.212 99 L C 2.012 178.812 176.870 -0.117 0.000 1.073 99 L CA 1.671 56.405 54.840 -0.176 0.000 0.753 99 L CB -0.541 41.388 42.059 -0.217 0.000 0.890 99 L HN 0.759 nan 8.230 nan 0.000 0.432 100 C N -1.512 117.721 119.300 -0.111 0.000 2.450 100 C HA -0.061 4.403 4.460 0.007 0.000 0.279 100 C C 2.470 177.384 174.990 -0.127 0.000 1.335 100 C CA -0.079 58.858 59.018 -0.135 0.000 1.749 100 C CB -1.240 26.451 27.740 -0.081 0.000 1.963 100 C HN 0.488 nan 8.230 nan 0.000 0.501 101 F N 1.573 121.524 119.950 0.003 0.000 2.084 101 F HA -0.094 4.438 4.527 0.008 0.000 0.296 101 F C 2.546 178.333 175.800 -0.020 0.000 1.111 101 F CA 1.413 59.410 58.000 -0.005 0.000 1.224 101 F CB -0.846 38.146 39.000 -0.012 0.000 0.991 101 F HN 0.193 nan 8.300 nan 0.000 0.471 102 E N 0.361 120.654 120.200 0.155 0.000 2.077 102 E HA -0.197 4.157 4.350 0.007 0.000 0.193 102 E C 2.493 179.130 176.600 0.061 0.000 0.989 102 E CA 1.236 57.684 56.400 0.079 0.000 0.800 102 E CB -0.653 29.058 29.700 0.019 0.000 0.746 102 E HN 0.409 nan 8.360 nan 0.000 0.452 103 I N 0.583 121.155 120.570 0.004 0.000 2.151 103 I HA -0.285 3.889 4.170 0.007 0.000 0.243 103 I C 2.462 178.547 176.117 -0.054 0.000 1.080 103 I CA 0.944 62.205 61.300 -0.065 0.000 1.339 103 I CB -0.267 37.551 38.000 -0.303 0.000 1.039 103 I HN -0.053 nan 8.210 nan 0.000 0.409 104 V N 0.587 120.481 119.914 -0.033 0.000 2.307 104 V HA -0.263 3.862 4.120 0.007 0.000 0.245 104 V C 2.382 178.513 176.094 0.062 0.000 1.045 104 V CA 1.752 64.058 62.300 0.010 0.000 1.024 104 V CB -0.645 31.194 31.823 0.027 0.000 0.651 104 V HN 0.371 nan 8.190 nan 0.000 0.449 105 K N -0.099 120.353 120.400 0.087 0.000 2.103 105 K HA -0.193 4.131 4.320 0.007 0.000 0.207 105 K C 2.335 179.007 176.600 0.119 0.000 1.048 105 K CA 1.582 57.925 56.287 0.093 0.000 0.930 105 K CB -0.238 32.319 32.500 0.095 0.000 0.716 105 K HN 0.402 nan 8.250 nan 0.000 0.444 106 R N -0.022 120.574 120.500 0.161 0.000 2.153 106 R HA 0.021 4.365 4.340 0.007 0.000 0.218 106 R C 2.272 178.717 176.300 0.242 0.000 1.072 106 R CA 0.850 57.129 56.100 0.297 0.000 0.990 106 R CB -0.095 30.385 30.300 0.299 0.000 0.889 106 R HN 0.158 nan 8.270 nan 0.000 0.452 107 A N 1.324 124.230 122.820 0.143 0.000 1.929 107 A HA -0.133 4.191 4.320 0.007 0.000 0.216 107 A C 1.308 178.901 177.584 0.015 0.000 1.176 107 A CA 1.397 53.492 52.037 0.097 0.000 0.628 107 A CB -0.140 18.953 19.000 0.155 0.000 0.816 107 A HN 0.116 nan 8.150 nan 0.000 0.444 108 D N 0.324 120.736 120.400 0.021 0.000 2.219 108 D HA 0.005 4.649 4.640 0.007 0.000 0.205 108 D C 1.849 178.106 176.300 -0.071 0.000 0.970 108 D CA 1.308 55.300 54.000 -0.012 0.000 0.851 108 D CB -0.272 40.535 40.800 0.011 0.000 0.943 108 D HN 0.442 nan 8.370 nan 0.000 0.488 109 A N -0.159 122.603 122.820 -0.097 0.000 2.238 109 A HA 0.403 4.727 4.320 0.007 0.000 0.208 109 A C 1.688 178.936 177.584 -0.559 0.000 1.177 109 A CA 0.941 52.825 52.037 -0.256 0.000 0.804 109 A CB -0.217 18.694 19.000 -0.148 0.000 0.823 109 A HN 0.233 nan 8.150 nan 0.000 0.482 110 G N -1.617 106.948 108.800 -0.393 0.000 2.137 110 G HA2 -0.241 3.724 3.960 0.007 0.000 0.237 110 G HA3 -0.241 3.724 3.960 0.007 0.000 0.237 110 G C -0.098 174.543 174.900 -0.432 0.000 1.002 110 G CA 0.028 44.894 45.100 -0.391 0.000 0.702 110 G HN 0.364 nan 8.290 nan 0.000 0.515 111 F N -0.639 119.265 119.950 -0.077 0.000 2.385 111 F HA 0.553 5.084 4.527 0.007 0.000 0.336 111 F C 1.067 176.807 175.800 -0.101 0.000 1.100 111 F CA -0.861 57.103 58.000 -0.060 0.000 1.116 111 F CB 1.739 40.741 39.000 0.003 0.000 1.166 111 F HN 0.027 nan 8.300 nan 0.000 0.511 112 V N 5.030 125.013 119.914 0.115 0.000 2.529 112 V HA -0.030 4.094 4.120 0.007 0.000 0.292 112 V C -1.154 175.090 176.094 0.249 0.000 1.028 112 V CA -0.044 62.292 62.300 0.059 0.000 1.074 112 V CB -0.021 31.831 31.823 0.048 0.000 0.958 112 V HN 0.643 nan 8.190 nan 0.000 0.481 113 Y N 7.203 127.705 120.300 0.338 0.000 2.356 113 Y HA 0.636 5.191 4.550 0.007 0.000 0.334 113 Y C 0.305 176.306 175.900 0.169 0.000 0.958 113 Y CA -0.034 58.212 58.100 0.243 0.000 1.196 113 Y CB 1.186 39.786 38.460 0.234 0.000 1.137 113 Y HN 0.881 nan 8.280 nan 0.000 0.485 114 S N 2.336 117.761 115.700 -0.459 0.000 2.745 114 S HA 0.376 4.850 4.470 0.007 0.000 0.306 114 S C 0.478 174.800 174.600 -0.462 0.000 1.137 114 S CA -0.953 57.036 58.200 -0.352 0.000 0.900 114 S CB 1.783 64.907 63.200 -0.127 0.000 1.176 114 S HN 0.781 nan 8.310 nan 0.000 0.520 115 E N 0.477 120.576 120.200 -0.169 0.000 2.110 115 E HA -0.133 4.221 4.350 0.007 0.000 0.193 115 E C 2.160 178.639 176.600 -0.202 0.000 0.988 115 E CA 1.206 57.613 56.400 0.013 0.000 0.804 115 E CB -0.412 29.471 29.700 0.306 0.000 0.745 115 E HN 0.734 nan 8.360 nan 0.000 0.458 116 A N 0.556 123.240 122.820 -0.228 0.000 2.024 116 A HA -0.141 4.183 4.320 0.007 0.000 0.220 116 A C 2.330 179.719 177.584 -0.325 0.000 1.164 116 A CA 1.082 52.937 52.037 -0.304 0.000 0.643 116 A CB -0.258 18.619 19.000 -0.205 0.000 0.806 116 A HN 0.117 nan 8.150 nan 0.000 0.451 117 V N -0.740 118.968 119.914 -0.343 0.000 2.379 117 V HA -0.079 4.045 4.120 0.007 0.000 0.243 117 V C 2.999 178.837 176.094 -0.428 0.000 1.035 117 V CA 1.478 63.528 62.300 -0.416 0.000 1.035 117 V CB -1.134 30.478 31.823 -0.351 0.000 0.673 117 V HN 0.558 nan 8.190 nan 0.000 0.457 118 A N -0.322 122.337 122.820 -0.267 0.000 1.940 118 A HA -0.261 4.063 4.320 0.007 0.000 0.219 118 A C 2.555 180.134 177.584 -0.009 0.000 1.176 118 A CA 2.424 54.484 52.037 0.040 0.000 0.631 118 A CB -0.782 18.311 19.000 0.155 0.000 0.814 118 A HN 0.478 nan 8.150 nan 0.000 0.446 119 S N -1.492 113.988 115.700 -0.367 0.000 2.355 119 S HA -0.232 4.242 4.470 0.007 0.000 0.222 119 S C 2.001 176.443 174.600 -0.263 0.000 1.031 119 S CA 1.517 59.310 58.200 -0.678 0.000 0.993 119 S CB -0.648 61.708 63.200 -1.407 0.000 0.859 119 S HN 0.777 nan 8.310 nan 0.000 0.453 120 H N -1.142 117.717 119.070 -0.352 0.000 2.319 120 H HA -0.140 4.420 4.556 0.007 0.000 0.299 120 H C 1.921 177.195 175.328 -0.090 0.000 1.092 120 H CA 2.080 57.981 56.048 -0.245 0.000 1.302 120 H CB -0.319 29.261 29.762 -0.303 0.000 1.373 120 H HN 0.628 nan 8.280 nan 0.000 0.497 121 Y N -0.672 119.542 120.300 -0.145 0.000 2.224 121 Y HA -0.251 4.304 4.550 0.008 0.000 0.289 121 Y C 2.886 178.709 175.900 -0.128 0.000 1.146 121 Y CA 0.494 58.494 58.100 -0.166 0.000 1.182 121 Y CB -0.016 38.414 38.460 -0.050 0.000 0.983 121 Y HN 0.290 nan 8.280 nan 0.000 0.524 122 M N 1.055 120.716 119.600 0.102 0.000 2.099 122 M HA -0.165 4.320 4.480 0.007 0.000 0.262 122 M C 2.178 178.477 176.300 -0.002 0.000 1.067 122 M CA 1.623 56.963 55.300 0.067 0.000 1.124 122 M CB -0.553 32.139 32.600 0.153 0.000 1.353 122 M HN 0.087 nan 8.290 nan 0.000 0.410 123 R N -0.245 120.241 120.500 -0.024 0.000 2.096 123 R HA -0.226 4.118 4.340 0.007 0.000 0.240 123 R C 2.082 178.308 176.300 -0.123 0.000 1.139 123 R CA 2.414 58.485 56.100 -0.048 0.000 0.952 123 R CB -0.514 29.772 30.300 -0.024 0.000 0.854 123 R HN 0.614 nan 8.270 nan 0.000 0.436 124 Q N 0.058 119.727 119.800 -0.219 0.000 2.084 124 Q HA -0.147 4.197 4.340 0.007 0.000 0.202 124 Q C 2.270 178.085 176.000 -0.308 0.000 0.978 124 Q CA 1.971 57.489 55.803 -0.474 0.000 0.844 124 Q CB -0.155 28.225 28.738 -0.596 0.000 0.898 124 Q HN 0.456 nan 8.270 nan 0.000 0.426 125 I N 0.451 120.925 120.570 -0.161 0.000 2.226 125 I HA -0.292 3.882 4.170 0.007 0.000 0.245 125 I C 2.072 178.128 176.117 -0.101 0.000 1.100 125 I CA 1.116 62.355 61.300 -0.100 0.000 1.374 125 I CB -0.180 37.772 38.000 -0.081 0.000 1.057 125 I HN 0.178 nan 8.210 nan 0.000 0.413 126 L N 0.077 121.240 121.223 -0.102 0.000 2.141 126 L HA -0.164 4.180 4.340 0.007 0.000 0.209 126 L C 2.449 179.234 176.870 -0.142 0.000 1.094 126 L CA 1.170 55.937 54.840 -0.121 0.000 0.763 126 L CB -0.508 41.500 42.059 -0.084 0.000 0.908 126 L HN 0.243 nan 8.230 nan 0.000 0.437 127 E N 0.238 120.374 120.200 -0.105 0.000 2.051 127 E HA -0.243 4.111 4.350 0.007 0.000 0.192 127 E C 2.348 178.853 176.600 -0.158 0.000 0.991 127 E CA 1.182 57.548 56.400 -0.057 0.000 0.799 127 E CB -0.183 29.542 29.700 0.042 0.000 0.748 127 E HN 0.508 nan 8.360 nan 0.000 0.449 128 A N 1.260 124.004 122.820 -0.127 0.000 1.873 128 A HA -0.213 4.111 4.320 0.007 0.000 0.218 128 A C 2.114 179.646 177.584 -0.087 0.000 1.193 128 A CA 1.299 53.250 52.037 -0.143 0.000 0.629 128 A CB -0.579 18.471 19.000 0.084 0.000 0.826 128 A HN 0.133 nan 8.150 nan 0.000 0.447 129 L N -0.510 120.642 121.223 -0.118 0.000 2.056 129 L HA -0.075 4.270 4.340 0.007 0.000 0.207 129 L C 2.523 179.143 176.870 -0.417 0.000 1.078 129 L CA 1.648 56.340 54.840 -0.246 0.000 0.749 129 L CB -1.215 40.634 42.059 -0.349 0.000 0.901 129 L HN 0.438 nan 8.230 nan 0.000 0.433 130 R N -1.262 119.027 120.500 -0.352 0.000 2.096 130 R HA -0.277 4.067 4.340 0.007 0.000 0.240 130 R C 2.375 178.632 176.300 -0.072 0.000 1.139 130 R CA 2.186 58.085 56.100 -0.335 0.000 0.952 130 R CB -0.653 29.504 30.300 -0.238 0.000 0.854 130 R HN 0.369 nan 8.270 nan 0.000 0.436 131 Y N 0.643 120.842 120.300 -0.168 0.000 2.128 131 Y HA -0.310 4.245 4.550 0.007 0.000 0.284 131 Y C 2.463 178.376 175.900 0.022 0.000 1.154 131 Y CA 1.658 59.712 58.100 -0.076 0.000 1.149 131 Y CB -0.673 37.627 38.460 -0.267 0.000 0.976 131 Y HN 0.123 nan 8.280 nan 0.000 0.505 132 C N 0.415 119.692 119.300 -0.038 0.000 2.413 132 C HA -0.225 4.239 4.460 0.007 0.000 0.277 132 C C 2.591 177.659 174.990 0.130 0.000 1.228 132 C CA 1.719 60.748 59.018 0.019 0.000 1.731 132 C CB -1.600 26.300 27.740 0.267 0.000 2.042 132 C HN 0.673 nan 8.230 nan 0.000 0.468 133 H N 0.119 119.204 119.070 0.026 0.000 2.387 133 H HA -0.147 4.414 4.556 0.007 0.000 0.299 133 H C 1.755 177.150 175.328 0.112 0.000 1.090 133 H CA 1.168 57.267 56.048 0.084 0.000 1.332 133 H CB -0.174 29.649 29.762 0.102 0.000 1.386 133 H HN 0.499 nan 8.280 nan 0.000 0.516 134 D N 0.628 121.165 120.400 0.229 0.000 2.158 134 D HA -0.128 4.516 4.640 0.007 0.000 0.197 134 D C 1.210 177.533 176.300 0.038 0.000 0.995 134 D CA 1.021 55.112 54.000 0.153 0.000 0.846 134 D CB -0.278 40.593 40.800 0.119 0.000 0.941 134 D HN 0.404 nan 8.370 nan 0.000 0.456 135 N N 0.772 119.439 118.700 -0.055 0.000 2.276 135 N HA -0.020 4.724 4.740 0.007 0.000 0.212 135 N C -0.334 175.167 175.510 -0.016 0.000 1.127 135 N CA -0.044 52.958 53.050 -0.081 0.000 0.834 135 N CB 0.371 38.725 38.487 -0.222 0.000 1.014 135 N HN -0.011 nan 8.380 nan 0.000 0.491 136 N N 0.671 119.390 118.700 0.031 0.000 2.708 136 N HA -0.180 4.564 4.740 0.007 0.000 0.249 136 N C -0.936 174.598 175.510 0.040 0.000 1.097 136 N CA 0.750 53.818 53.050 0.030 0.000 0.710 136 N CB -1.386 37.109 38.487 0.014 0.000 1.032 136 N HN 0.436 nan 8.380 nan 0.000 0.551 137 I N 1.059 121.677 120.570 0.080 0.000 2.378 137 I HA 0.404 4.578 4.170 0.007 0.000 0.291 137 I C 0.792 177.038 176.117 0.214 0.000 0.992 137 I CA -1.016 60.361 61.300 0.128 0.000 1.154 137 I CB 1.173 39.249 38.000 0.127 0.000 1.315 137 I HN 0.048 nan 8.210 nan 0.000 0.448 138 I N 2.328 123.014 120.570 0.193 0.000 2.460 138 I HA 0.375 4.549 4.170 0.007 0.000 0.298 138 I C 0.915 177.209 176.117 0.295 0.000 0.989 138 I CA -0.505 60.944 61.300 0.248 0.000 1.173 138 I CB 1.637 39.730 38.000 0.156 0.000 1.338 138 I HN 0.633 nan 8.210 nan 0.000 0.456 139 H N 5.576 124.776 119.070 0.217 0.000 2.317 139 H HA 0.065 4.625 4.556 0.007 0.000 0.304 139 H C 1.157 176.515 175.328 0.049 0.000 1.067 139 H CA 1.999 58.088 56.048 0.067 0.000 1.352 139 H CB 0.360 30.053 29.762 -0.115 0.000 1.398 139 H HN 0.880 nan 8.280 nan 0.000 0.510 140 R N -0.795 119.888 120.500 0.306 0.000 3.785 140 R HA -0.176 4.168 4.340 0.007 0.000 0.476 140 R C -0.365 176.056 176.300 0.202 0.000 0.905 140 R CA 1.337 57.560 56.100 0.204 0.000 1.412 140 R CB -1.297 29.099 30.300 0.160 0.000 2.077 140 R HN 0.360 nan 8.270 nan 0.000 0.504 141 D N 0.141 120.766 120.400 0.375 0.000 2.819 141 D HA 0.172 4.816 4.640 0.007 0.000 0.326 141 D C -0.792 175.597 176.300 0.149 0.000 1.408 141 D CA -0.074 54.078 54.000 0.254 0.000 0.811 141 D CB 0.752 41.662 40.800 0.184 0.000 1.148 141 D HN -0.010 nan 8.370 nan 0.000 0.457 142 V N 2.655 122.556 119.914 -0.023 0.000 2.450 142 V HA 0.192 4.316 4.120 0.007 0.000 0.281 142 V C 0.444 176.360 176.094 -0.296 0.000 1.019 142 V CA 0.570 62.677 62.300 -0.321 0.000 1.062 142 V CB 0.120 31.783 31.823 -0.268 0.000 0.979 142 V HN 0.265 nan 8.190 nan 0.000 0.477 143 K N 4.303 124.438 120.400 -0.442 0.000 2.575 143 K HA 0.511 4.835 4.320 0.007 0.000 0.279 143 K C -2.883 173.473 176.600 -0.407 0.000 0.969 143 K CA -1.739 54.057 56.287 -0.817 0.000 0.868 143 K CB 1.590 33.287 32.500 -1.337 0.000 1.457 143 K HN 0.063 nan 8.250 nan 0.000 0.426 144 P HA -0.209 nan 4.420 nan 0.000 0.221 144 P C 0.805 178.073 177.300 -0.052 0.000 1.145 144 P CA 1.074 64.120 63.100 -0.091 0.000 0.795 144 P CB -0.104 31.627 31.700 0.053 0.000 0.775 145 H N -1.022 117.976 119.070 -0.119 0.000 2.457 145 H HA -0.049 4.511 4.556 0.007 0.000 0.294 145 H C 0.821 176.114 175.328 -0.059 0.000 1.064 145 H CA 1.068 57.083 56.048 -0.054 0.000 1.330 145 H CB -0.155 29.588 29.762 -0.032 0.000 1.395 145 H HN 0.109 nan 8.280 nan 0.000 0.541 146 C N 1.205 120.457 119.300 -0.080 0.000 2.626 146 C HA 0.201 4.666 4.460 0.007 0.000 0.266 146 C C 0.818 175.731 174.990 -0.129 0.000 1.317 146 C CA -0.304 58.654 59.018 -0.099 0.000 1.716 146 C CB -0.494 27.191 27.740 -0.092 0.000 1.819 146 C HN 0.115 nan 8.230 nan 0.000 0.578 147 V N 2.915 122.741 119.914 -0.148 0.000 2.294 147 V HA 0.366 4.490 4.120 0.007 0.000 0.272 147 V C -0.197 175.804 176.094 -0.154 0.000 1.027 147 V CA 0.178 62.394 62.300 -0.140 0.000 0.823 147 V CB 0.567 32.301 31.823 -0.148 0.000 1.030 147 V HN 0.312 nan 8.190 nan 0.000 0.457 148 L N 5.370 126.511 121.223 -0.136 0.000 2.325 148 L HA 0.603 4.947 4.340 0.007 0.000 0.278 148 L C -0.432 176.349 176.870 -0.148 0.000 1.023 148 L CA -0.731 54.021 54.840 -0.147 0.000 0.811 148 L CB 1.991 43.962 42.059 -0.146 0.000 1.249 148 L HN 0.388 nan 8.230 nan 0.000 0.431 149 L N 1.813 122.941 121.223 -0.159 0.000 2.305 149 L HA 0.296 4.641 4.340 0.007 0.000 0.281 149 L C 1.254 178.048 176.870 -0.127 0.000 1.085 149 L CA 0.147 54.902 54.840 -0.142 0.000 0.813 149 L CB 1.636 43.614 42.059 -0.134 0.000 1.157 149 L HN 0.837 nan 8.230 nan 0.000 0.436 150 A N 2.282 125.047 122.820 -0.092 0.000 2.015 150 A HA 0.018 4.343 4.320 0.007 0.000 0.219 150 A C 0.944 178.470 177.584 -0.097 0.000 1.163 150 A CA 1.442 53.423 52.037 -0.093 0.000 0.646 150 A CB -0.289 18.679 19.000 -0.054 0.000 0.806 150 A HN 0.756 nan 8.150 nan 0.000 0.448 151 S N -3.099 112.558 115.700 -0.073 0.000 2.727 151 S HA 0.495 4.969 4.470 0.007 0.000 0.278 151 S C -0.146 174.431 174.600 -0.039 0.000 1.186 151 S CA -0.496 57.672 58.200 -0.053 0.000 0.836 151 S CB 0.943 64.128 63.200 -0.025 0.000 1.186 151 S HN 0.075 nan 8.310 nan 0.000 0.499 152 K N -0.020 120.369 120.400 -0.019 0.000 2.444 152 K HA 0.263 4.588 4.320 0.007 0.000 0.193 152 K C -0.209 176.384 176.600 -0.013 0.000 1.024 152 K CA 0.256 56.539 56.287 -0.007 0.000 1.077 152 K CB 0.002 32.510 32.500 0.012 0.000 0.833 152 K HN 0.428 nan 8.250 nan 0.000 0.517 153 E N 0.521 120.706 120.200 -0.025 0.000 2.349 153 E HA 0.056 4.410 4.350 0.007 0.000 0.262 153 E C 0.479 177.041 176.600 -0.064 0.000 1.088 153 E CA -0.019 56.348 56.400 -0.055 0.000 0.899 153 E CB 0.647 30.323 29.700 -0.041 0.000 1.044 153 E HN -0.025 nan 8.360 nan 0.000 0.420 154 N N -0.039 118.578 118.700 -0.138 0.000 2.512 154 N HA -0.102 4.643 4.740 0.007 0.000 0.183 154 N C 1.049 176.551 175.510 -0.014 0.000 1.073 154 N CA 0.807 53.788 53.050 -0.115 0.000 0.911 154 N CB -0.041 38.277 38.487 -0.283 0.000 0.964 154 N HN 0.380 nan 8.380 nan 0.000 0.447 155 S N -0.655 115.037 115.700 -0.013 0.000 2.501 155 S HA 0.265 4.740 4.470 0.007 0.000 0.220 155 S C 1.012 175.649 174.600 0.061 0.000 0.997 155 S CA -0.272 57.946 58.200 0.029 0.000 0.919 155 S CB -0.146 63.057 63.200 0.006 0.000 0.778 155 S HN 0.264 nan 8.310 nan 0.000 0.523 156 A N 4.413 127.258 122.820 0.042 0.000 2.567 156 A HA 0.405 4.729 4.320 0.007 0.000 0.240 156 A C -1.807 175.816 177.584 0.065 0.000 1.053 156 A CA -0.876 51.181 52.037 0.032 0.000 0.755 156 A CB -0.427 18.573 19.000 0.001 0.000 0.978 156 A HN 0.436 nan 8.150 nan 0.000 0.507 157 P HA 0.279 nan 4.420 nan 0.000 0.274 157 P C -0.432 176.901 177.300 0.055 0.000 1.237 157 P CA -0.289 62.870 63.100 0.098 0.000 0.793 157 P CB 0.796 32.553 31.700 0.096 0.000 0.977 158 V N 2.668 122.623 119.914 0.068 0.000 2.567 158 V HA 0.267 4.392 4.120 0.007 0.000 0.289 158 V C 0.584 176.752 176.094 0.124 0.000 1.049 158 V CA -0.072 62.214 62.300 -0.025 0.000 0.969 158 V CB 0.767 32.497 31.823 -0.154 0.000 0.995 158 V HN 0.505 nan 8.190 nan 0.000 0.471 159 K N 3.901 124.330 120.400 0.049 0.000 2.427 159 K HA 0.540 4.864 4.320 0.007 0.000 0.252 159 K C -1.372 175.268 176.600 0.066 0.000 0.931 159 K CA -0.907 55.444 56.287 0.107 0.000 0.793 159 K CB 2.492 35.039 32.500 0.078 0.000 1.211 159 K HN 0.429 nan 8.250 nan 0.000 0.426 160 L N 1.869 123.170 121.223 0.129 0.000 2.305 160 L HA 0.512 4.856 4.340 0.007 0.000 0.281 160 L C 0.050 177.077 176.870 0.262 0.000 1.085 160 L CA 0.642 55.551 54.840 0.114 0.000 0.813 160 L CB 1.022 43.143 42.059 0.104 0.000 1.157 160 L HN 0.793 nan 8.230 nan 0.000 0.436 161 G N 1.873 110.769 108.800 0.160 0.000 3.262 161 G HA2 0.520 4.484 3.960 0.007 0.000 0.229 161 G HA3 0.520 4.484 3.960 0.007 0.000 0.229 161 G C 0.209 175.203 174.900 0.157 0.000 1.280 161 G CA -0.491 44.749 45.100 0.234 0.000 0.951 161 G HN 1.392 nan 8.290 nan 0.000 0.589 162 G N -1.467 107.396 108.800 0.105 0.000 2.289 162 G HA2 -0.202 3.762 3.960 0.007 0.000 0.280 162 G HA3 -0.202 3.762 3.960 0.007 0.000 0.280 162 G C 0.137 174.950 174.900 -0.145 0.000 1.089 162 G CA 0.363 45.493 45.100 0.051 0.000 0.939 162 G HN 0.560 nan 8.290 nan 0.000 0.499 163 F N 0.817 120.739 119.950 -0.046 0.000 2.701 163 F HA 0.359 4.890 4.527 0.007 0.000 0.295 163 F C 2.201 177.988 175.800 -0.022 0.000 1.165 163 F CA 0.325 58.243 58.000 -0.137 0.000 1.399 163 F CB 0.419 39.423 39.000 0.007 0.000 0.996 163 F HN 0.260 nan 8.300 nan 0.000 0.513 164 G N 0.094 108.974 108.800 0.132 0.000 2.470 164 G HA2 -0.144 3.820 3.960 0.007 0.000 0.220 164 G HA3 -0.144 3.820 3.960 0.007 0.000 0.220 164 G C 1.321 176.338 174.900 0.195 0.000 1.121 164 G CA 1.399 46.608 45.100 0.181 0.000 0.766 164 G HN 0.375 nan 8.290 nan 0.000 0.553 165 V N -3.268 116.723 119.914 0.128 0.000 3.253 165 V HA 0.762 4.886 4.120 0.007 0.000 0.320 165 V C 0.879 177.034 176.094 0.100 0.000 1.442 165 V CA -0.409 61.974 62.300 0.139 0.000 1.097 165 V CB -0.246 31.662 31.823 0.141 0.000 1.008 165 V HN 0.352 nan 8.190 nan 0.000 0.463 166 A N 2.034 124.906 122.820 0.086 0.000 2.462 166 A HA 0.741 5.065 4.320 0.007 0.000 0.243 166 A C -0.189 177.487 177.584 0.153 0.000 1.076 166 A CA 0.098 52.215 52.037 0.133 0.000 0.773 166 A CB 0.001 19.166 19.000 0.275 0.000 1.010 166 A HN 1.073 nan 8.150 nan 0.000 0.493 167 I N -1.457 119.200 120.570 0.146 0.000 2.828 167 I HA 0.428 4.602 4.170 0.007 0.000 0.302 167 I C -0.397 175.776 176.117 0.093 0.000 1.101 167 I CA -0.852 60.515 61.300 0.111 0.000 1.031 167 I CB 1.708 39.762 38.000 0.089 0.000 1.231 167 I HN 0.488 nan 8.210 nan 0.000 0.427 168 Q N 3.410 123.249 119.800 0.066 0.000 2.295 168 Q HA 0.467 4.811 4.340 0.007 0.000 0.259 168 Q C -0.818 175.195 176.000 0.020 0.000 0.976 168 Q CA -0.368 55.461 55.803 0.044 0.000 0.923 168 Q CB 1.377 30.136 28.738 0.035 0.000 1.185 168 Q HN 0.651 nan 8.270 nan 0.000 0.410 169 L N 1.464 122.692 121.223 0.009 0.000 2.439 169 L HA 0.230 4.574 4.340 0.007 0.000 0.269 169 L C 1.228 178.088 176.870 -0.017 0.000 1.179 169 L CA -0.221 54.608 54.840 -0.018 0.000 0.828 169 L CB 0.391 42.433 42.059 -0.029 0.000 1.106 169 L HN 0.627 nan 8.230 nan 0.000 0.467 170 G N 0.653 109.434 108.800 -0.030 0.000 2.611 170 G HA2 0.057 4.022 3.960 0.007 0.000 0.273 170 G HA3 0.057 4.022 3.960 0.007 0.000 0.273 170 G C 0.866 175.753 174.900 -0.021 0.000 1.305 170 G CA -0.276 44.810 45.100 -0.024 0.000 1.010 170 G HN 0.815 nan 8.290 nan 0.000 0.509 171 E N -0.548 119.642 120.200 -0.017 0.000 2.265 171 E HA -0.184 4.171 4.350 0.007 0.000 0.196 171 E C 2.255 178.845 176.600 -0.017 0.000 0.996 171 E CA 1.580 57.972 56.400 -0.013 0.000 0.832 171 E CB -0.550 29.144 29.700 -0.010 0.000 0.756 171 E HN 0.424 nan 8.360 nan 0.000 0.491 172 S N 0.258 115.943 115.700 -0.024 0.000 2.428 172 S HA 0.147 4.621 4.470 0.007 0.000 0.230 172 S C 1.822 176.404 174.600 -0.031 0.000 1.014 172 S CA 0.884 59.067 58.200 -0.027 0.000 0.957 172 S CB -0.285 62.894 63.200 -0.035 0.000 0.784 172 S HN 0.572 nan 8.310 nan 0.000 0.499 173 G N 0.464 109.243 108.800 -0.036 0.000 2.157 173 G HA2 -0.185 3.779 3.960 0.007 0.000 0.248 173 G HA3 -0.185 3.779 3.960 0.007 0.000 0.248 173 G C -0.191 174.672 174.900 -0.062 0.000 0.979 173 G CA 0.330 45.406 45.100 -0.040 0.000 0.650 173 G HN 0.558 nan 8.290 nan 0.000 0.529 174 L N -0.118 121.055 121.223 -0.084 0.000 2.333 174 L HA 0.844 5.188 4.340 0.007 0.000 0.263 174 L C 0.201 176.953 176.870 -0.198 0.000 1.014 174 L CA -1.541 53.216 54.840 -0.138 0.000 0.820 174 L CB 2.455 44.449 42.059 -0.109 0.000 1.352 174 L HN 0.316 nan 8.230 nan 0.000 0.421 175 V N -0.836 118.859 119.914 -0.365 0.000 2.588 175 V HA 0.908 5.032 4.120 0.007 0.000 0.304 175 V C 0.040 175.870 176.094 -0.439 0.000 1.042 175 V CA -0.696 61.371 62.300 -0.388 0.000 0.877 175 V CB 1.247 32.815 31.823 -0.426 0.000 0.996 175 V HN 0.832 nan 8.190 nan 0.000 0.425 176 A N 3.326 126.013 122.820 -0.223 0.000 2.296 176 A HA 0.984 5.308 4.320 0.007 0.000 0.264 176 A C 0.929 178.466 177.584 -0.079 0.000 1.097 176 A CA 0.389 52.347 52.037 -0.131 0.000 0.811 176 A CB 0.267 19.224 19.000 -0.071 0.000 1.072 176 A HN 2.922 nan 8.150 nan 0.000 0.495 177 G N -1.574 107.228 108.800 0.004 0.000 2.434 177 G HA2 0.455 4.419 3.960 0.007 0.000 0.671 177 G HA3 0.455 4.419 3.960 0.007 0.000 0.671 177 G C 0.283 175.263 174.900 0.133 0.000 1.280 177 G CA -0.070 45.063 45.100 0.056 0.000 0.975 177 G HN 1.784 nan 8.290 nan 0.000 0.510 178 G N -0.710 108.153 108.800 0.106 0.000 2.975 178 G HA2 0.589 4.553 3.960 0.007 0.000 0.159 178 G HA3 0.589 4.553 3.960 0.007 0.000 0.159 178 G C 0.125 175.065 174.900 0.066 0.000 1.525 178 G CA -0.381 44.764 45.100 0.075 0.000 1.075 178 G HN 0.767 nan 8.290 nan 0.000 0.574 179 R N -0.548 119.963 120.500 0.019 0.000 2.254 179 R HA 0.551 4.895 4.340 0.007 0.000 0.318 179 R C -1.208 175.083 176.300 -0.015 0.000 1.031 179 R CA -0.339 55.750 56.100 -0.018 0.000 0.905 179 R CB 1.746 32.054 30.300 0.014 0.000 1.050 179 R HN 0.256 nan 8.270 nan 0.000 0.456 180 V N 1.888 121.773 119.914 -0.048 0.000 2.962 180 V HA 0.809 4.933 4.120 0.007 0.000 0.313 180 V C 0.164 176.240 176.094 -0.029 0.000 1.099 180 V CA 0.582 62.862 62.300 -0.034 0.000 0.971 180 V CB 1.701 33.539 31.823 0.025 0.000 1.028 180 V HN 1.038 nan 8.190 nan 0.000 0.430 181 G N 4.220 113.015 108.800 -0.007 0.000 2.482 181 G HA2 -0.044 3.920 3.960 0.007 0.000 0.214 181 G HA3 -0.044 3.920 3.960 0.007 0.000 0.214 181 G C -0.238 174.707 174.900 0.075 0.000 1.271 181 G CA -0.135 44.998 45.100 0.055 0.000 0.944 181 G HN 1.428 nan 8.290 nan 0.000 0.568 182 T N 2.606 117.249 114.554 0.147 0.000 2.809 182 T HA 0.591 4.945 4.350 0.007 0.000 0.284 182 T C -1.463 173.315 174.700 0.130 0.000 0.992 182 T CA -0.514 61.690 62.100 0.174 0.000 0.957 182 T CB 2.365 71.448 68.868 0.359 0.000 0.942 182 T HN 0.315 nan 8.240 nan 0.000 0.439 183 P HA -0.212 nan 4.420 nan 0.000 0.216 183 P C 1.484 178.683 177.300 -0.168 0.000 1.154 183 P CA 1.348 64.267 63.100 -0.302 0.000 0.865 183 P CB 0.078 31.190 31.700 -0.980 0.000 0.789 184 H N -2.538 116.435 119.070 -0.161 0.000 2.421 184 H HA -0.007 4.553 4.556 0.007 0.000 0.298 184 H C 1.338 176.417 175.328 -0.414 0.000 1.087 184 H CA 1.163 56.978 56.048 -0.387 0.000 1.330 184 H CB -0.487 28.786 29.762 -0.814 0.000 1.388 184 H HN 0.285 nan 8.280 nan 0.000 0.526 185 F N -0.615 119.517 119.950 0.304 0.000 2.678 185 F HA 0.246 4.777 4.527 0.007 0.000 0.305 185 F C 0.900 176.891 175.800 0.318 0.000 1.090 185 F CA -0.289 57.899 58.000 0.313 0.000 1.272 185 F CB 0.173 39.303 39.000 0.216 0.000 1.060 185 F HN -0.142 nan 8.300 nan 0.000 0.576 186 M N 1.441 121.218 119.600 0.294 0.000 2.219 186 M HA 0.335 4.819 4.480 0.007 0.000 0.353 186 M C 0.515 176.684 176.300 -0.219 0.000 1.304 186 M CA -0.297 55.042 55.300 0.064 0.000 1.115 186 M CB 0.710 33.325 32.600 0.025 0.000 1.664 186 M HN 0.164 nan 8.290 nan 0.000 0.459 187 A N 5.810 128.326 122.820 -0.506 0.000 2.386 187 A HA 0.343 4.667 4.320 0.007 0.000 0.248 187 A C -1.818 175.205 177.584 -0.934 0.000 1.082 187 A CA -1.399 49.910 52.037 -1.213 0.000 0.789 187 A CB -0.233 18.329 19.000 -0.729 0.000 1.025 187 A HN 0.618 nan 8.150 nan 0.000 0.490 188 P HA -0.263 nan 4.420 nan 0.000 0.216 188 P C 1.333 178.326 177.300 -0.513 0.000 1.157 188 P CA 1.966 64.619 63.100 -0.744 0.000 0.880 188 P CB 0.048 31.342 31.700 -0.676 0.000 0.791 189 E N -0.382 119.568 120.200 -0.417 0.000 2.204 189 E HA -0.103 4.251 4.350 0.007 0.000 0.195 189 E C 1.804 178.263 176.600 -0.234 0.000 0.990 189 E CA 1.330 57.582 56.400 -0.247 0.000 0.821 189 E CB -1.279 28.344 29.700 -0.129 0.000 0.750 189 E HN 0.131 nan 8.360 nan 0.000 0.477 190 V N 1.542 121.234 119.914 -0.369 0.000 2.407 190 V HA -0.162 3.962 4.120 0.007 0.000 0.245 190 V C 2.699 178.607 176.094 -0.311 0.000 1.041 190 V CA 1.224 63.275 62.300 -0.415 0.000 1.040 190 V CB -0.250 31.238 31.823 -0.558 0.000 0.671 190 V HN 0.091 nan 8.190 nan 0.000 0.455 191 V N 0.015 119.697 119.914 -0.387 0.000 2.407 191 V HA -0.234 3.890 4.120 0.007 0.000 0.248 191 V C 2.132 178.013 176.094 -0.354 0.000 1.055 191 V CA 1.835 63.855 62.300 -0.466 0.000 1.049 191 V CB -0.739 30.686 31.823 -0.664 0.000 0.662 191 V HN 0.512 nan 8.190 nan 0.000 0.455 192 K N -0.509 119.700 120.400 -0.318 0.000 2.505 192 K HA 0.168 4.493 4.320 0.007 0.000 0.192 192 K C 0.589 177.123 176.600 -0.110 0.000 1.025 192 K CA -0.102 56.059 56.287 -0.209 0.000 1.086 192 K CB 0.015 32.381 32.500 -0.224 0.000 0.840 192 K HN 0.288 nan 8.250 nan 0.000 0.514 193 R N 0.825 121.267 120.500 -0.098 0.000 3.641 193 R HA -0.196 4.148 4.340 0.007 0.000 0.286 193 R C -0.873 175.433 176.300 0.009 0.000 1.153 193 R CA 0.786 56.870 56.100 -0.027 0.000 0.775 193 R CB -2.013 28.278 30.300 -0.015 0.000 1.215 193 R HN 0.437 nan 8.270 nan 0.000 0.474 194 E N 0.529 120.732 120.200 0.006 0.000 2.312 194 E HA 0.255 4.609 4.350 0.007 0.000 0.259 194 E C -2.289 174.374 176.600 0.104 0.000 1.122 194 E CA -2.085 54.329 56.400 0.023 0.000 0.922 194 E CB 0.574 30.263 29.700 -0.019 0.000 1.109 194 E HN -0.078 nan 8.360 nan 0.000 0.442 195 P HA 0.005 nan 4.420 nan 0.000 0.268 195 P C -1.395 175.930 177.300 0.042 0.000 1.204 195 P CA 0.516 63.604 63.100 -0.021 0.000 0.768 195 P CB 0.071 31.738 31.700 -0.054 0.000 0.842 196 Y N 0.717 120.992 120.300 -0.040 0.000 2.644 196 Y HA 0.884 5.438 4.550 0.007 0.000 0.338 196 Y C 0.179 176.063 175.900 -0.027 0.000 1.119 196 Y CA -0.971 57.104 58.100 -0.041 0.000 1.060 196 Y CB 0.863 39.291 38.460 -0.053 0.000 1.294 196 Y HN 0.556 nan 8.280 nan 0.000 0.472 197 G N 0.792 109.685 108.800 0.156 0.000 3.111 197 G HA2 0.189 4.154 3.960 0.007 0.000 0.158 197 G HA3 0.189 4.154 3.960 0.007 0.000 0.158 197 G C -0.278 174.676 174.900 0.090 0.000 1.161 197 G CA -0.833 44.304 45.100 0.061 0.000 1.025 197 G HN 0.529 nan 8.290 nan 0.000 0.619 198 K N 0.812 121.192 120.400 -0.034 0.000 2.152 198 K HA -0.057 4.267 4.320 0.007 0.000 0.206 198 K C -0.749 175.882 176.600 0.051 0.000 1.048 198 K CA 1.867 58.054 56.287 -0.166 0.000 0.933 198 K CB -0.544 31.738 32.500 -0.363 0.000 0.721 198 K HN 0.130 nan 8.250 nan 0.000 0.447 199 P HA -0.179 nan 4.420 nan 0.000 0.220 199 P C 1.385 178.801 177.300 0.192 0.000 1.144 199 P CA 1.038 64.233 63.100 0.159 0.000 0.800 199 P CB -0.159 31.617 31.700 0.126 0.000 0.772 200 V N -2.672 117.341 119.914 0.165 0.000 2.407 200 V HA -0.215 3.909 4.120 0.007 0.000 0.248 200 V C 1.706 177.934 176.094 0.224 0.000 1.055 200 V CA 2.171 64.559 62.300 0.146 0.000 1.049 200 V CB -1.342 30.519 31.823 0.064 0.000 0.662 200 V HN -0.005 nan 8.190 nan 0.000 0.455 201 D N 0.632 121.178 120.400 0.243 0.000 2.149 201 D HA -0.052 4.593 4.640 0.007 0.000 0.201 201 D C 2.303 178.720 176.300 0.195 0.000 0.972 201 D CA 1.539 55.679 54.000 0.234 0.000 0.835 201 D CB -0.181 40.819 40.800 0.333 0.000 0.966 201 D HN 0.463 nan 8.370 nan 0.000 0.476 202 V N 0.887 120.938 119.914 0.227 0.000 2.343 202 V HA -0.196 3.928 4.120 0.007 0.000 0.247 202 V C 2.187 178.394 176.094 0.187 0.000 1.051 202 V CA 1.218 63.623 62.300 0.175 0.000 1.036 202 V CB -0.436 31.497 31.823 0.183 0.000 0.654 202 V HN 0.391 nan 8.190 nan 0.000 0.451 203 W N 1.362 122.708 121.300 0.077 0.000 2.335 203 W HA -0.155 4.509 4.660 0.007 0.000 0.311 203 W C 2.246 178.827 176.519 0.104 0.000 1.213 203 W CA 2.093 59.486 57.345 0.079 0.000 1.274 203 W CB -0.777 28.719 29.460 0.061 0.000 1.148 203 W HN 0.353 nan 8.180 nan 0.000 0.498 204 G N 0.532 109.539 108.800 0.346 0.000 2.476 204 G HA2 -0.348 3.616 3.960 0.007 0.000 0.218 204 G HA3 -0.348 3.616 3.960 0.007 0.000 0.218 204 G C 1.616 176.581 174.900 0.109 0.000 1.164 204 G CA 1.619 46.872 45.100 0.255 0.000 0.768 204 G HN 0.354 nan 8.290 nan 0.000 0.560 205 C N 0.741 120.070 119.300 0.048 0.000 2.411 205 C HA 0.043 4.508 4.460 0.007 0.000 0.279 205 C C 3.190 178.166 174.990 -0.023 0.000 1.288 205 C CA 0.833 59.851 59.018 0.000 0.000 1.764 205 C CB -1.153 26.584 27.740 -0.004 0.000 1.974 205 C HN 0.541 nan 8.230 nan 0.000 0.498 206 G N -0.261 108.490 108.800 -0.081 0.000 2.403 206 G HA2 -0.063 3.902 3.960 0.007 0.000 0.216 206 G HA3 -0.063 3.902 3.960 0.007 0.000 0.216 206 G C 1.634 176.423 174.900 -0.184 0.000 1.154 206 G CA 1.069 46.066 45.100 -0.173 0.000 0.784 206 G HN 0.402 nan 8.290 nan 0.000 0.538 207 V N 1.296 121.098 119.914 -0.186 0.000 2.307 207 V HA -0.126 3.998 4.120 0.007 0.000 0.245 207 V C 2.760 178.898 176.094 0.073 0.000 1.045 207 V CA 1.332 63.580 62.300 -0.087 0.000 1.024 207 V CB -0.423 31.442 31.823 0.070 0.000 0.651 207 V HN 0.366 nan 8.190 nan 0.000 0.449 208 I N -0.360 120.273 120.570 0.105 0.000 2.163 208 I HA -0.285 3.889 4.170 0.007 0.000 0.243 208 I C 2.450 178.583 176.117 0.025 0.000 1.085 208 I CA 1.618 62.953 61.300 0.059 0.000 1.347 208 I CB -0.410 37.594 38.000 0.007 0.000 1.044 208 I HN 0.319 nan 8.210 nan 0.000 0.408 209 L N 0.339 121.577 121.223 0.025 0.000 2.083 209 L HA -0.230 4.114 4.340 0.007 0.000 0.209 209 L C 2.274 179.153 176.870 0.015 0.000 1.083 209 L CA 1.715 56.569 54.840 0.023 0.000 0.752 209 L CB -0.811 41.246 42.059 -0.003 0.000 0.899 209 L HN 0.108 nan 8.230 nan 0.000 0.433 210 F N 0.040 119.924 119.950 -0.110 0.000 2.095 210 F HA -0.258 4.273 4.527 0.007 0.000 0.298 210 F C 2.225 177.953 175.800 -0.121 0.000 1.104 210 F CA 2.100 60.070 58.000 -0.049 0.000 1.232 210 F CB -0.201 38.684 39.000 -0.191 0.000 0.987 210 F HN 0.071 nan 8.300 nan 0.000 0.475 211 I N -0.693 119.907 120.570 0.049 0.000 2.286 211 I HA -0.287 3.887 4.170 0.007 0.000 0.248 211 I C 2.134 178.107 176.117 -0.240 0.000 1.115 211 I CA 0.687 61.868 61.300 -0.198 0.000 1.392 211 I CB -0.490 37.279 38.000 -0.386 0.000 1.065 211 I HN 0.142 nan 8.210 nan 0.000 0.418 212 L N -0.007 121.141 121.223 -0.124 0.000 2.083 212 L HA -0.157 4.187 4.340 0.007 0.000 0.209 212 L C 2.211 179.067 176.870 -0.023 0.000 1.083 212 L CA 1.859 56.694 54.840 -0.009 0.000 0.752 212 L CB -0.402 41.721 42.059 0.107 0.000 0.899 212 L HN 0.192 nan 8.230 nan 0.000 0.433 213 L N -2.173 118.905 121.223 -0.241 0.000 2.298 213 L HA 0.018 4.363 4.340 0.007 0.000 0.209 213 L C 2.114 178.525 176.870 -0.765 0.000 1.084 213 L CA 0.981 55.542 54.840 -0.465 0.000 0.816 213 L CB -0.262 41.408 42.059 -0.648 0.000 0.967 213 L HN 0.339 nan 8.230 nan 0.000 0.460 214 S N -1.973 113.225 115.700 -0.837 0.000 2.554 214 S HA 0.255 4.729 4.470 0.007 0.000 0.227 214 S C 1.580 175.937 174.600 -0.405 0.000 1.050 214 S CA 0.442 58.146 58.200 -0.826 0.000 0.927 214 S CB 0.996 63.545 63.200 -1.086 0.000 0.859 214 S HN 0.377 nan 8.310 nan 0.000 0.494 215 G N 0.806 109.408 108.800 -0.330 0.000 2.184 215 G HA2 -0.278 3.686 3.960 0.007 0.000 0.264 215 G HA3 -0.278 3.686 3.960 0.007 0.000 0.264 215 G C 0.185 174.947 174.900 -0.229 0.000 0.975 215 G CA 0.217 45.150 45.100 -0.278 0.000 0.642 215 G HN 0.761 nan 8.290 nan 0.000 0.536 216 C N 0.715 119.931 119.300 -0.141 0.000 2.391 216 C HA 0.752 5.216 4.460 0.007 0.000 0.339 216 C C 0.970 176.002 174.990 0.069 0.000 1.205 216 C CA -1.139 57.868 59.018 -0.019 0.000 1.937 216 C CB 1.025 28.818 27.740 0.089 0.000 2.341 216 C HN 0.435 nan 8.230 nan 0.000 0.516 217 L N 4.172 125.366 121.223 -0.049 0.000 2.380 217 L HA 0.221 4.565 4.340 0.007 0.000 0.273 217 L C -0.894 175.863 176.870 -0.189 0.000 1.138 217 L CA -0.875 53.899 54.840 -0.109 0.000 0.832 217 L CB 1.038 43.023 42.059 -0.124 0.000 1.124 217 L HN 0.579 nan 8.230 nan 0.000 0.454 218 P HA -0.069 nan 4.420 nan 0.000 0.220 218 P C -0.280 176.473 177.300 -0.912 0.000 1.152 218 P CA 1.123 63.356 63.100 -1.445 0.000 0.812 218 P CB 0.258 30.439 31.700 -2.531 0.000 0.792 219 F N 0.456 120.413 119.950 0.011 0.000 2.539 219 F HA 0.485 5.016 4.527 0.007 0.000 0.318 219 F C 0.066 176.041 175.800 0.292 0.000 1.135 219 F CA -1.287 56.785 58.000 0.120 0.000 0.915 219 F CB 1.245 40.289 39.000 0.073 0.000 1.176 219 F HN -0.067 nan 8.300 nan 0.000 0.440 220 Y N -0.142 120.301 120.300 0.239 0.000 2.689 220 Y HA 0.907 5.461 4.550 0.007 0.000 0.333 220 Y C -0.088 175.904 175.900 0.154 0.000 1.208 220 Y CA -1.373 56.858 58.100 0.219 0.000 1.055 220 Y CB 1.543 40.097 38.460 0.157 0.000 1.304 220 Y HN 1.070 nan 8.280 nan 0.000 0.455 221 G N 0.121 109.048 108.800 0.212 0.000 2.352 221 G HA2 0.187 4.151 3.960 0.007 0.000 0.324 221 G HA3 0.187 4.151 3.960 0.007 0.000 0.324 221 G C -0.469 174.465 174.900 0.057 0.000 1.249 221 G CA -0.470 44.681 45.100 0.084 0.000 1.053 221 G HN 1.151 nan 8.290 nan 0.000 0.492 222 T N -0.347 114.227 114.554 0.034 0.000 2.663 222 T HA 0.205 4.559 4.350 0.007 0.000 0.325 222 T C 1.894 176.601 174.700 0.012 0.000 1.059 222 T CA 1.257 63.371 62.100 0.023 0.000 1.039 222 T CB 0.454 69.336 68.868 0.023 0.000 0.996 222 T HN 0.812 nan 8.240 nan 0.000 0.539 223 K N 0.326 120.727 120.400 0.002 0.000 2.074 223 K HA -0.175 4.149 4.320 0.007 0.000 0.209 223 K C 1.988 178.681 176.600 0.154 0.000 1.048 223 K CA 2.254 58.544 56.287 0.006 0.000 0.926 223 K CB -0.110 32.395 32.500 0.009 0.000 0.713 223 K HN 0.722 nan 8.250 nan 0.000 0.444 224 E N -0.587 119.677 120.200 0.106 0.000 2.452 224 E HA 0.025 4.379 4.350 0.007 0.000 0.197 224 E C 1.862 178.572 176.600 0.183 0.000 1.022 224 E CA -0.117 56.375 56.400 0.154 0.000 0.890 224 E CB 0.353 30.066 29.700 0.021 0.000 0.918 224 E HN 0.166 nan 8.360 nan 0.000 0.496 225 R N 0.174 120.735 120.500 0.102 0.000 2.075 225 R HA -0.053 4.291 4.340 0.007 0.000 0.232 225 R C 2.324 178.670 176.300 0.077 0.000 1.126 225 R CA 0.853 56.986 56.100 0.055 0.000 0.963 225 R CB -0.211 30.081 30.300 -0.013 0.000 0.858 225 R HN 0.279 nan 8.270 nan 0.000 0.435 226 L N 0.013 121.305 121.223 0.115 0.000 1.994 226 L HA -0.206 4.138 4.340 0.007 0.000 0.208 226 L C 2.281 179.288 176.870 0.228 0.000 1.071 226 L CA 1.337 56.271 54.840 0.157 0.000 0.745 226 L CB -0.386 41.724 42.059 0.084 0.000 0.892 226 L HN 0.120 nan 8.230 nan 0.000 0.431 227 F N 1.167 121.249 119.950 0.220 0.000 2.043 227 F HA -0.355 4.177 4.527 0.007 0.000 0.297 227 F C 2.380 178.117 175.800 -0.106 0.000 1.118 227 F CA 2.380 60.395 58.000 0.026 0.000 1.202 227 F CB -0.199 38.823 39.000 0.037 0.000 0.965 227 F HN 0.117 nan 8.300 nan 0.000 0.482 228 E N -0.243 120.016 120.200 0.097 0.000 2.077 228 E HA -0.129 4.225 4.350 0.007 0.000 0.193 228 E C 2.497 179.023 176.600 -0.123 0.000 0.989 228 E CA 0.957 57.331 56.400 -0.043 0.000 0.800 228 E CB -0.790 28.953 29.700 0.072 0.000 0.746 228 E HN 0.607 nan 8.360 nan 0.000 0.452 229 G N 1.298 110.064 108.800 -0.056 0.000 2.476 229 G HA2 -0.273 3.692 3.960 0.007 0.000 0.218 229 G HA3 -0.273 3.692 3.960 0.007 0.000 0.218 229 G C 1.595 176.300 174.900 -0.326 0.000 1.164 229 G CA 0.940 46.031 45.100 -0.015 0.000 0.768 229 G HN 0.129 nan 8.290 nan 0.000 0.560 230 I N 0.284 120.499 120.570 -0.593 0.000 2.202 230 I HA -0.076 4.098 4.170 0.007 0.000 0.242 230 I C 2.657 178.432 176.117 -0.571 0.000 1.091 230 I CA 0.738 61.505 61.300 -0.889 0.000 1.368 230 I CB -0.199 37.423 38.000 -0.631 0.000 1.058 230 I HN 0.111 nan 8.210 nan 0.000 0.410 231 I N 0.521 120.773 120.570 -0.530 0.000 2.361 231 I HA -0.269 3.905 4.170 0.007 0.000 0.251 231 I C 2.269 178.208 176.117 -0.296 0.000 1.133 231 I CA 1.355 62.364 61.300 -0.484 0.000 1.413 231 I CB -0.082 37.524 38.000 -0.657 0.000 1.073 231 I HN 0.114 nan 8.210 nan 0.000 0.424 232 K N 0.571 120.839 120.400 -0.219 0.000 2.379 232 K HA 0.137 4.461 4.320 0.007 0.000 0.194 232 K C 1.023 177.590 176.600 -0.055 0.000 1.031 232 K CA 0.667 56.883 56.287 -0.117 0.000 1.037 232 K CB 0.204 32.656 32.500 -0.081 0.000 0.824 232 K HN 0.267 nan 8.250 nan 0.000 0.516 233 G N 1.635 110.412 108.800 -0.039 0.000 2.249 233 G HA2 -0.265 3.699 3.960 0.007 0.000 0.273 233 G HA3 -0.265 3.699 3.960 0.007 0.000 0.273 233 G C -0.608 174.409 174.900 0.195 0.000 1.036 233 G CA 0.199 45.394 45.100 0.158 0.000 0.824 233 G HN 0.116 nan 8.290 nan 0.000 0.504 234 K N 0.290 120.802 120.400 0.186 0.000 2.273 234 K HA 0.426 4.750 4.320 0.007 0.000 0.287 234 K C 0.065 176.838 176.600 0.287 0.000 1.089 234 K CA -0.295 56.056 56.287 0.107 0.000 0.909 234 K CB 0.438 32.967 32.500 0.048 0.000 1.123 234 K HN 0.666 nan 8.250 nan 0.000 0.473 235 Y N -0.243 120.120 120.300 0.105 0.000 2.570 235 Y HA 0.589 5.144 4.550 0.007 0.000 0.345 235 Y C -0.510 175.355 175.900 -0.058 0.000 1.014 235 Y CA -1.400 56.635 58.100 -0.109 0.000 1.063 235 Y CB 1.379 39.517 38.460 -0.535 0.000 1.272 235 Y HN 0.011 nan 8.280 nan 0.000 0.477 236 K N 3.655 124.172 120.400 0.194 0.000 2.323 236 K HA 0.390 4.714 4.320 0.007 0.000 0.259 236 K C -1.202 175.496 176.600 0.163 0.000 0.947 236 K CA -0.761 55.599 56.287 0.122 0.000 0.819 236 K CB 2.151 34.717 32.500 0.110 0.000 1.109 236 K HN 0.919 nan 8.250 nan 0.000 0.429 237 M N 2.733 122.284 119.600 -0.081 0.000 2.664 237 M HA 0.111 4.596 4.480 0.007 0.000 0.332 237 M C 0.267 176.509 176.300 -0.097 0.000 1.354 237 M CA -0.427 54.553 55.300 -0.534 0.000 1.399 237 M CB 0.014 32.028 32.600 -0.976 0.000 1.224 237 M HN 0.351 nan 8.290 nan 0.000 0.479 238 N N 3.998 122.833 118.700 0.226 0.000 2.414 238 N HA 0.011 4.755 4.740 0.007 0.000 0.268 238 N C -1.825 173.847 175.510 0.270 0.000 1.286 238 N CA -0.858 52.336 53.050 0.240 0.000 0.896 238 N CB 1.088 39.714 38.487 0.232 0.000 1.093 238 N HN 0.260 nan 8.380 nan 0.000 0.480 239 P HA -0.153 nan 4.420 nan 0.000 0.216 239 P C 1.369 178.713 177.300 0.074 0.000 1.150 239 P CA 0.925 64.086 63.100 0.102 0.000 0.843 239 P CB 0.279 32.005 31.700 0.045 0.000 0.787 240 R N -0.047 120.495 120.500 0.071 0.000 2.119 240 R HA -0.195 4.149 4.340 0.007 0.000 0.246 240 R C 2.101 178.429 176.300 0.047 0.000 1.146 240 R CA 1.855 57.984 56.100 0.048 0.000 0.962 240 R CB -0.656 29.672 30.300 0.046 0.000 0.863 240 R HN 0.420 nan 8.270 nan 0.000 0.442 241 Q N -2.359 117.449 119.800 0.014 0.000 2.387 241 Q HA -0.062 4.282 4.340 0.007 0.000 0.212 241 Q C 2.054 177.974 176.000 -0.132 0.000 0.925 241 Q CA 0.570 56.317 55.803 -0.094 0.000 0.901 241 Q CB -0.707 27.866 28.738 -0.275 0.000 1.020 241 Q HN 0.315 nan 8.270 nan 0.000 0.545 242 W N 3.295 124.551 121.300 -0.072 0.000 2.595 242 W HA -0.041 4.623 4.660 0.007 0.000 0.257 242 W C 2.287 178.756 176.519 -0.083 0.000 1.267 242 W CA 1.440 58.724 57.345 -0.103 0.000 1.300 242 W CB 0.171 29.552 29.460 -0.133 0.000 1.120 242 W HN 0.292 nan 8.180 nan 0.000 0.618 243 S N -1.550 114.189 115.700 0.064 0.000 2.515 243 S HA -0.117 4.357 4.470 0.007 0.000 0.231 243 S C 1.219 175.723 174.600 -0.160 0.000 0.987 243 S CA 0.819 58.977 58.200 -0.069 0.000 0.936 243 S CB -0.557 62.544 63.200 -0.165 0.000 0.766 243 S HN 0.363 nan 8.310 nan 0.000 0.528 244 H N 0.119 119.221 119.070 0.053 0.000 2.551 244 H HA 0.456 5.016 4.556 0.007 0.000 0.271 244 H C -0.131 175.283 175.328 0.144 0.000 0.984 244 H CA -0.193 55.889 56.048 0.057 0.000 1.164 244 H CB 0.220 29.975 29.762 -0.012 0.000 1.437 244 H HN 0.424 nan 8.280 nan 0.000 0.550 245 I N 1.974 122.663 120.570 0.198 0.000 2.359 245 I HA 0.037 4.212 4.170 0.007 0.000 0.294 245 I C 0.704 176.892 176.117 0.119 0.000 0.987 245 I CA -0.528 60.856 61.300 0.142 0.000 1.225 245 I CB 1.466 39.477 38.000 0.017 0.000 1.366 245 I HN 0.036 nan 8.210 nan 0.000 0.466 246 S N 3.317 118.960 115.700 -0.095 0.000 2.576 246 S HA 0.045 4.519 4.470 0.007 0.000 0.272 246 S C 0.888 175.407 174.600 -0.135 0.000 1.352 246 S CA -0.372 57.669 58.200 -0.266 0.000 1.021 246 S CB 1.049 63.774 63.200 -0.791 0.000 0.887 246 S HN 0.675 nan 8.310 nan 0.000 0.542 247 E N 0.996 121.156 120.200 -0.066 0.000 2.152 247 E HA -0.041 4.313 4.350 0.007 0.000 0.192 247 E C 2.106 178.660 176.600 -0.075 0.000 0.983 247 E CA 1.171 57.544 56.400 -0.045 0.000 0.818 247 E CB -0.447 29.255 29.700 0.003 0.000 0.758 247 E HN 0.670 nan 8.360 nan 0.000 0.467 248 S N -0.688 114.972 115.700 -0.067 0.000 2.359 248 S HA -0.210 4.264 4.470 0.007 0.000 0.224 248 S C 1.982 176.441 174.600 -0.235 0.000 1.035 248 S CA 1.406 59.605 58.200 -0.002 0.000 1.018 248 S CB -0.370 62.924 63.200 0.157 0.000 0.876 248 S HN 0.427 nan 8.310 nan 0.000 0.448 249 A N 0.931 123.352 122.820 -0.665 0.000 1.898 249 A HA -0.046 4.278 4.320 0.007 0.000 0.216 249 A C 2.094 179.307 177.584 -0.618 0.000 1.181 249 A CA 1.484 52.780 52.037 -1.235 0.000 0.620 249 A CB -0.481 17.634 19.000 -1.475 0.000 0.819 249 A HN 0.568 nan 8.150 nan 0.000 0.442 250 K N -0.575 119.634 120.400 -0.319 0.000 2.097 250 K HA -0.192 4.132 4.320 0.007 0.000 0.206 250 K C 1.810 178.304 176.600 -0.176 0.000 1.049 250 K CA 1.545 57.719 56.287 -0.188 0.000 0.933 250 K CB -0.227 32.205 32.500 -0.114 0.000 0.717 250 K HN 0.564 nan 8.250 nan 0.000 0.442 251 D N 1.072 121.389 120.400 -0.138 0.000 2.123 251 D HA -0.173 4.472 4.640 0.007 0.000 0.196 251 D C 1.793 178.018 176.300 -0.126 0.000 0.992 251 D CA 0.874 54.841 54.000 -0.054 0.000 0.833 251 D CB 0.022 40.869 40.800 0.077 0.000 0.954 251 D HN 0.044 nan 8.370 nan 0.000 0.455 252 L N -0.161 120.839 121.223 -0.372 0.000 2.046 252 L HA -0.141 4.204 4.340 0.007 0.000 0.208 252 L C 2.356 179.051 176.870 -0.291 0.000 1.077 252 L CA 0.929 55.439 54.840 -0.550 0.000 0.747 252 L CB -0.298 41.267 42.059 -0.822 0.000 0.896 252 L HN 0.075 nan 8.230 nan 0.000 0.432 253 V N 0.146 119.897 119.914 -0.272 0.000 2.287 253 V HA -0.324 3.800 4.120 0.007 0.000 0.248 253 V C 2.638 178.646 176.094 -0.144 0.000 1.053 253 V CA 1.900 64.082 62.300 -0.196 0.000 1.027 253 V CB -0.627 31.090 31.823 -0.176 0.000 0.646 253 V HN 0.479 nan 8.190 nan 0.000 0.447 254 R N -0.365 120.087 120.500 -0.080 0.000 2.091 254 R HA -0.140 4.204 4.340 0.007 0.000 0.238 254 R C 2.495 178.810 176.300 0.025 0.000 1.136 254 R CA 1.519 57.638 56.100 0.031 0.000 0.959 254 R CB -0.367 29.954 30.300 0.036 0.000 0.856 254 R HN 0.483 nan 8.270 nan 0.000 0.437 255 R N 0.059 120.555 120.500 -0.008 0.000 2.115 255 R HA 0.006 4.350 4.340 0.007 0.000 0.230 255 R C 2.170 178.486 176.300 0.027 0.000 1.111 255 R CA 1.218 57.332 56.100 0.023 0.000 0.976 255 R CB -0.064 30.254 30.300 0.030 0.000 0.870 255 R HN 0.231 nan 8.270 nan 0.000 0.445 256 M N 0.072 119.654 119.600 -0.030 0.000 2.447 256 M HA -0.004 4.480 4.480 0.007 0.000 0.264 256 M C 1.038 177.290 176.300 -0.080 0.000 1.095 256 M CA 1.042 56.322 55.300 -0.032 0.000 1.125 256 M CB 0.364 32.914 32.600 -0.083 0.000 1.389 256 M HN 0.057 nan 8.290 nan 0.000 0.459 257 L N 0.373 121.510 121.223 -0.144 0.000 2.984 257 L HA 0.274 4.618 4.340 0.007 0.000 0.246 257 L C -0.032 176.929 176.870 0.152 0.000 1.268 257 L CA -0.553 54.103 54.840 -0.307 0.000 1.054 257 L CB -0.074 41.725 42.059 -0.434 0.000 1.393 257 L HN 0.254 nan 8.230 nan 0.000 0.532 258 M N 0.534 120.273 119.600 0.231 0.000 2.239 258 M HA -0.001 4.483 4.480 0.007 0.000 0.348 258 M C 1.294 177.818 176.300 0.373 0.000 1.239 258 M CA 0.389 55.842 55.300 0.254 0.000 1.114 258 M CB 1.542 34.241 32.600 0.164 0.000 1.641 258 M HN 0.293 nan 8.290 nan 0.000 0.453 259 L N 1.607 122.987 121.223 0.262 0.000 2.027 259 L HA -0.106 4.238 4.340 0.007 0.000 0.206 259 L C 0.935 177.826 176.870 0.034 0.000 1.074 259 L CA 1.171 56.101 54.840 0.149 0.000 0.745 259 L CB -0.002 42.093 42.059 0.061 0.000 0.898 259 L HN 0.666 nan 8.230 nan 0.000 0.433 260 D N 0.064 120.491 120.400 0.046 0.000 2.339 260 D HA 0.032 4.676 4.640 0.007 0.000 0.256 260 D C -1.606 174.722 176.300 0.046 0.000 1.214 260 D CA -2.076 51.935 54.000 0.019 0.000 0.877 260 D CB 1.298 42.110 40.800 0.020 0.000 1.111 260 D HN 0.084 nan 8.370 nan 0.000 0.478 261 P HA -0.090 nan 4.420 nan 0.000 0.225 261 P C 0.825 178.160 177.300 0.059 0.000 1.148 261 P CA 0.553 63.684 63.100 0.052 0.000 0.779 261 P CB 0.250 31.963 31.700 0.023 0.000 0.780 262 A N 0.219 123.064 122.820 0.041 0.000 2.067 262 A HA -0.095 4.230 4.320 0.007 0.000 0.217 262 A C 2.138 179.753 177.584 0.051 0.000 1.156 262 A CA 1.052 53.113 52.037 0.040 0.000 0.683 262 A CB -0.708 18.306 19.000 0.024 0.000 0.808 262 A HN 0.161 nan 8.150 nan 0.000 0.455 263 E N -0.737 119.498 120.200 0.057 0.000 2.166 263 E HA 0.040 4.394 4.350 0.007 0.000 0.192 263 E C 0.888 177.538 176.600 0.083 0.000 0.967 263 E CA -0.421 56.017 56.400 0.063 0.000 0.840 263 E CB 0.055 29.790 29.700 0.057 0.000 0.795 263 E HN 0.431 nan 8.360 nan 0.000 0.470 264 R N 1.948 122.511 120.500 0.104 0.000 2.566 264 R HA -0.033 4.311 4.340 0.007 0.000 0.273 264 R C 0.183 176.555 176.300 0.120 0.000 0.981 264 R CA -0.020 56.158 56.100 0.129 0.000 1.091 264 R CB 0.171 30.574 30.300 0.172 0.000 0.924 264 R HN 0.113 nan 8.270 nan 0.000 0.411 265 I N 3.565 124.202 120.570 0.113 0.000 2.880 265 I HA -0.118 4.057 4.170 0.007 0.000 0.296 265 I C 0.787 176.984 176.117 0.133 0.000 1.220 265 I CA 0.765 62.133 61.300 0.114 0.000 1.435 265 I CB 0.687 38.745 38.000 0.097 0.000 1.339 265 I HN 0.776 nan 8.210 nan 0.000 0.583 266 T N 3.375 118.022 114.554 0.156 0.000 2.847 266 T HA 0.212 4.566 4.350 0.007 0.000 0.279 266 T C 1.265 176.051 174.700 0.143 0.000 0.984 266 T CA -0.802 61.418 62.100 0.199 0.000 0.988 266 T CB 1.589 70.637 68.868 0.300 0.000 1.040 266 T HN 0.399 nan 8.240 nan 0.000 0.528 267 V N 1.150 121.107 119.914 0.072 0.000 2.324 267 V HA -0.197 3.927 4.120 0.007 0.000 0.250 267 V C 2.258 178.264 176.094 -0.148 0.000 1.060 267 V CA 1.862 64.081 62.300 -0.135 0.000 1.042 267 V CB -1.319 30.271 31.823 -0.390 0.000 0.650 267 V HN 0.923 nan 8.190 nan 0.000 0.450 268 Y N 0.622 120.974 120.300 0.086 0.000 2.181 268 Y HA -0.184 4.371 4.550 0.007 0.000 0.288 268 Y C 2.561 178.505 175.900 0.074 0.000 1.146 268 Y CA 1.669 59.815 58.100 0.076 0.000 1.164 268 Y CB -0.449 38.058 38.460 0.078 0.000 0.982 268 Y HN 0.288 nan 8.280 nan 0.000 0.515 269 E N -0.074 120.266 120.200 0.233 0.000 2.152 269 E HA -0.115 4.239 4.350 0.007 0.000 0.192 269 E C 2.381 179.068 176.600 0.145 0.000 0.983 269 E CA 0.707 57.206 56.400 0.164 0.000 0.818 269 E CB -0.209 29.580 29.700 0.148 0.000 0.758 269 E HN 0.461 nan 8.360 nan 0.000 0.467 270 A N 1.190 124.083 122.820 0.121 0.000 1.898 270 A HA -0.141 4.183 4.320 0.007 0.000 0.216 270 A C 2.136 179.791 177.584 0.119 0.000 1.181 270 A CA 0.933 53.035 52.037 0.108 0.000 0.620 270 A CB -0.637 18.397 19.000 0.055 0.000 0.819 270 A HN 0.155 nan 8.150 nan 0.000 0.442 271 L N -0.665 120.605 121.223 0.078 0.000 2.261 271 L HA -0.180 4.165 4.340 0.007 0.000 0.216 271 L C 2.036 178.964 176.870 0.097 0.000 1.114 271 L CA 1.343 56.226 54.840 0.072 0.000 0.777 271 L CB -0.403 41.683 42.059 0.044 0.000 0.910 271 L HN 0.438 nan 8.230 nan 0.000 0.440 272 N N -2.076 116.692 118.700 0.114 0.000 2.373 272 N HA -0.071 4.674 4.740 0.007 0.000 0.181 272 N C 0.675 176.233 175.510 0.080 0.000 1.082 272 N CA -0.040 53.065 53.050 0.091 0.000 0.885 272 N CB 0.173 38.712 38.487 0.087 0.000 0.977 272 N HN 0.190 nan 8.380 nan 0.000 0.462 273 H N 0.855 119.946 119.070 0.035 0.000 3.001 273 H HA -0.007 4.554 4.556 0.007 0.000 0.334 273 H C -1.625 173.702 175.328 -0.002 0.000 1.034 273 H CA -0.816 55.244 56.048 0.020 0.000 1.420 273 H CB 1.245 31.043 29.762 0.059 0.000 1.405 273 H HN 0.093 nan 8.280 nan 0.000 0.593 274 P HA -0.200 nan 4.420 nan 0.000 0.217 274 P C 1.335 178.647 177.300 0.020 0.000 1.151 274 P CA 1.462 64.355 63.100 -0.345 0.000 0.849 274 P CB -0.189 30.942 31.700 -0.947 0.000 0.787 275 W N -0.182 121.198 121.300 0.135 0.000 2.374 275 W HA -0.104 4.560 4.660 0.007 0.000 0.288 275 W C 1.849 178.430 176.519 0.103 0.000 1.218 275 W CA 1.471 58.911 57.345 0.158 0.000 1.245 275 W CB -0.605 28.946 29.460 0.152 0.000 1.126 275 W HN -0.145 nan 8.180 nan 0.000 0.545 276 L N -0.485 120.848 121.223 0.184 0.000 2.286 276 L HA 0.036 4.380 4.340 0.007 0.000 0.203 276 L C 2.277 179.150 176.870 0.004 0.000 1.068 276 L CA 0.933 55.779 54.840 0.010 0.000 0.811 276 L CB -0.897 41.217 42.059 0.092 0.000 0.989 276 L HN -0.260 nan 8.230 nan 0.000 0.467 277 K N 1.881 122.313 120.400 0.053 0.000 2.057 277 K HA -0.130 4.194 4.320 0.007 0.000 0.206 277 K C 0.594 177.216 176.600 0.037 0.000 1.050 277 K CA 1.310 57.622 56.287 0.041 0.000 0.935 277 K CB 0.158 32.683 32.500 0.043 0.000 0.715 277 K HN 0.408 nan 8.250 nan 0.000 0.439 278 E N -0.043 120.198 120.200 0.067 0.000 3.898 278 E HA 0.124 4.478 4.350 0.007 0.000 0.219 278 E C 0.271 176.942 176.600 0.118 0.000 1.207 278 E CA -0.424 56.044 56.400 0.113 0.000 1.240 278 E CB 0.741 30.571 29.700 0.216 0.000 1.239 278 E HN 0.136 nan 8.360 nan 0.000 0.422 279 R N 1.647 122.125 120.500 -0.037 0.000 2.103 279 R HA -0.246 4.099 4.340 0.007 0.000 0.242 279 R C 1.164 177.403 176.300 -0.102 0.000 1.142 279 R CA 2.449 58.453 56.100 -0.160 0.000 0.960 279 R CB -0.084 30.065 30.300 -0.252 0.000 0.858 279 R HN 0.323 nan 8.270 nan 0.000 0.439 280 D N -0.594 119.760 120.400 -0.077 0.000 2.149 280 D HA -0.201 4.443 4.640 0.007 0.000 0.194 280 D C 2.099 178.353 176.300 -0.077 0.000 1.001 280 D CA 1.300 55.255 54.000 -0.074 0.000 0.849 280 D CB 0.136 40.898 40.800 -0.062 0.000 0.939 280 D HN 0.070 nan 8.370 nan 0.000 0.449 281 R N -1.319 119.127 120.500 -0.090 0.000 2.128 281 R HA 0.034 4.378 4.340 0.007 0.000 0.211 281 R C 1.314 177.415 176.300 -0.332 0.000 1.067 281 R CA 0.751 56.692 56.100 -0.264 0.000 1.010 281 R CB -0.017 30.019 30.300 -0.441 0.000 0.922 281 R HN 0.369 nan 8.270 nan 0.000 0.457 282 Y N -0.733 119.577 120.300 0.016 0.000 2.462 282 Y HA 0.402 4.956 4.550 0.007 0.000 0.253 282 Y C 0.703 176.648 175.900 0.076 0.000 1.095 282 Y CA -0.012 58.127 58.100 0.065 0.000 1.283 282 Y CB 0.472 39.001 38.460 0.116 0.000 1.138 282 Y HN -0.087 nan 8.280 nan 0.000 0.522 283 A N 0.149 123.013 122.820 0.074 0.000 2.289 283 A HA 0.336 4.660 4.320 0.007 0.000 0.298 283 A C -0.901 176.761 177.584 0.130 0.000 1.208 283 A CA -0.431 51.602 52.037 -0.008 0.000 0.845 283 A CB -0.344 18.383 19.000 -0.456 0.000 1.125 283 A HN 0.382 nan 8.150 nan 0.000 0.517 284 Y N 1.338 121.724 120.300 0.143 0.000 2.497 284 Y HA 0.037 4.592 4.550 0.007 0.000 0.334 284 Y C 1.160 177.052 175.900 -0.014 0.000 1.199 284 Y CA 0.017 58.153 58.100 0.060 0.000 1.425 284 Y CB 0.950 39.458 38.460 0.080 0.000 1.291 284 Y HN 0.705 nan 8.280 nan 0.000 0.562 285 K N 3.736 124.216 120.400 0.133 0.000 2.399 285 K HA 0.217 4.541 4.320 0.007 0.000 0.204 285 K C -0.444 176.159 176.600 0.006 0.000 1.023 285 K CA -0.121 56.180 56.287 0.024 0.000 1.127 285 K CB 0.185 32.684 32.500 -0.002 0.000 0.856 285 K HN 0.487 nan 8.250 nan 0.000 0.514 286 I N -1.656 118.920 120.570 0.011 0.000 2.440 286 I HA 0.287 4.461 4.170 0.007 0.000 0.294 286 I C 0.267 176.395 176.117 0.019 0.000 0.995 286 I CA -1.086 60.212 61.300 -0.004 0.000 1.306 286 I CB 0.568 38.534 38.000 -0.057 0.000 1.407 286 I HN -0.048 nan 8.210 nan 0.000 0.501 287 H N 5.660 124.699 119.070 -0.052 0.000 2.897 287 H HA 0.314 4.875 4.556 0.007 0.000 0.347 287 H C -0.948 174.346 175.328 -0.058 0.000 1.068 287 H CA 0.117 56.147 56.048 -0.029 0.000 1.426 287 H CB 0.712 30.471 29.762 -0.004 0.000 1.410 287 H HN 0.615 nan 8.280 nan 0.000 0.597 288 L N 8.655 129.542 121.223 -0.559 0.000 2.371 288 L HA 0.233 4.578 4.340 0.007 0.000 0.262 288 L C -1.558 174.986 176.870 -0.543 0.000 1.054 288 L CA -1.592 52.989 54.840 -0.431 0.000 0.924 288 L CB 1.594 43.546 42.059 -0.178 0.000 1.295 288 L HN 0.671 nan 8.230 nan 0.000 0.441 289 P HA -0.113 nan 4.420 nan 0.000 0.219 289 P C 0.898 178.104 177.300 -0.156 0.000 1.150 289 P CA 1.053 63.979 63.100 -0.290 0.000 0.814 289 P CB 0.511 32.126 31.700 -0.141 0.000 0.787 290 E N -0.147 119.963 120.200 -0.151 0.000 2.072 290 E HA -0.089 4.265 4.350 0.007 0.000 0.191 290 E C 2.039 178.574 176.600 -0.109 0.000 0.985 290 E CA 1.355 57.701 56.400 -0.090 0.000 0.801 290 E CB -1.315 28.361 29.700 -0.040 0.000 0.750 290 E HN 0.261 nan 8.360 nan 0.000 0.452 291 T N 1.601 116.071 114.554 -0.140 0.000 2.708 291 T HA -0.100 4.255 4.350 0.007 0.000 0.266 291 T C 2.218 176.846 174.700 -0.121 0.000 1.037 291 T CA 1.268 63.282 62.100 -0.144 0.000 1.146 291 T CB -0.292 68.521 68.868 -0.091 0.000 0.865 291 T HN -0.037 nan 8.240 nan 0.000 0.435 292 V N 1.786 121.637 119.914 -0.104 0.000 2.332 292 V HA -0.150 3.975 4.120 0.007 0.000 0.248 292 V C 2.668 178.724 176.094 -0.062 0.000 1.055 292 V CA 1.597 63.841 62.300 -0.095 0.000 1.038 292 V CB -0.524 31.281 31.823 -0.030 0.000 0.651 292 V HN 0.410 nan 8.190 nan 0.000 0.450 293 E N -0.409 119.762 120.200 -0.049 0.000 2.106 293 E HA -0.173 4.182 4.350 0.007 0.000 0.192 293 E C 2.315 178.900 176.600 -0.026 0.000 0.984 293 E CA 0.832 57.216 56.400 -0.026 0.000 0.806 293 E CB -0.319 29.369 29.700 -0.020 0.000 0.750 293 E HN 0.556 nan 8.360 nan 0.000 0.458 294 Q N 0.244 120.015 119.800 -0.048 0.000 2.172 294 Q HA 0.013 4.358 4.340 0.007 0.000 0.200 294 Q C 2.486 178.477 176.000 -0.015 0.000 0.964 294 Q CA 0.499 56.278 55.803 -0.041 0.000 0.855 294 Q CB -0.222 28.469 28.738 -0.078 0.000 0.918 294 Q HN 0.332 nan 8.270 nan 0.000 0.444 295 L N 0.120 121.313 121.223 -0.050 0.000 2.046 295 L HA -0.167 4.177 4.340 0.007 0.000 0.208 295 L C 2.712 179.612 176.870 0.050 0.000 1.077 295 L CA 1.032 55.859 54.840 -0.022 0.000 0.747 295 L CB -0.330 41.656 42.059 -0.121 0.000 0.896 295 L HN 0.193 nan 8.230 nan 0.000 0.432 296 R N 0.447 120.956 120.500 0.016 0.000 2.096 296 R HA -0.221 4.123 4.340 0.007 0.000 0.240 296 R C 2.306 178.630 176.300 0.040 0.000 1.139 296 R CA 1.750 57.869 56.100 0.033 0.000 0.952 296 R CB -0.028 30.286 30.300 0.024 0.000 0.854 296 R HN 0.306 nan 8.270 nan 0.000 0.436 297 K N -0.602 119.820 120.400 0.038 0.000 2.057 297 K HA -0.172 4.152 4.320 0.007 0.000 0.206 297 K C 1.949 178.570 176.600 0.035 0.000 1.050 297 K CA 1.518 57.823 56.287 0.030 0.000 0.935 297 K CB -0.327 32.186 32.500 0.021 0.000 0.715 297 K HN 0.151 nan 8.250 nan 0.000 0.439 298 F N 2.914 122.810 119.950 -0.090 0.000 2.126 298 F HA -0.229 4.303 4.527 0.008 0.000 0.299 298 F C 1.734 177.459 175.800 -0.125 0.000 1.096 298 F CA 1.495 59.427 58.000 -0.113 0.000 1.255 298 F CB -0.165 38.757 39.000 -0.130 0.000 0.997 298 F HN 0.032 nan 8.300 nan 0.000 0.479 299 N N 0.728 119.360 118.700 -0.114 0.000 2.188 299 N HA -0.101 4.643 4.740 0.007 0.000 0.184 299 N C 2.027 177.500 175.510 -0.063 0.000 1.018 299 N CA 1.281 54.185 53.050 -0.242 0.000 0.858 299 N CB -0.695 37.712 38.487 -0.135 0.000 0.989 299 N HN 0.440 nan 8.380 nan 0.000 0.426 300 A N 1.582 124.391 122.820 -0.017 0.000 1.898 300 A HA -0.075 4.249 4.320 0.007 0.000 0.216 300 A C 2.257 179.826 177.584 -0.026 0.000 1.181 300 A CA 0.977 53.022 52.037 0.014 0.000 0.620 300 A CB -0.324 18.686 19.000 0.016 0.000 0.819 300 A HN 0.186 nan 8.150 nan 0.000 0.442 301 R N -0.807 119.639 120.500 -0.090 0.000 2.115 301 R HA -0.036 4.308 4.340 0.007 0.000 0.230 301 R C 2.407 178.637 176.300 -0.117 0.000 1.111 301 R CA 1.256 57.296 56.100 -0.100 0.000 0.976 301 R CB -0.218 30.008 30.300 -0.123 0.000 0.870 301 R HN 0.496 nan 8.270 nan 0.000 0.445 302 R N 0.968 121.352 120.500 -0.194 0.000 2.073 302 R HA -0.024 4.320 4.340 0.007 0.000 0.229 302 R C 0.970 177.282 176.300 0.020 0.000 1.120 302 R CA 0.427 56.449 56.100 -0.129 0.000 0.967 302 R CB -0.197 29.958 30.300 -0.240 0.000 0.862 302 R HN 0.016 nan 8.270 nan 0.000 0.436 303 K N 2.630 123.081 120.400 0.086 0.000 2.437 303 K HA -0.112 4.212 4.320 0.007 0.000 0.277 303 K C 0.425 177.050 176.600 0.042 0.000 1.073 303 K CA 0.210 56.562 56.287 0.109 0.000 1.105 303 K CB 0.176 32.752 32.500 0.127 0.000 0.881 303 K HN 0.095 nan 8.250 nan 0.000 0.475 304 L N 2.651 123.893 121.223 0.031 0.000 4.830 304 L HA -0.462 3.882 4.340 0.007 0.000 0.053 304 L C -0.017 176.857 176.870 0.005 0.000 3.209 304 L CA 1.731 56.578 54.840 0.011 0.000 1.500 304 L CB -1.374 40.688 42.059 0.006 0.000 2.957 304 L HN 0.955 nan 8.230 nan 0.000 0.877 305 K N -0.354 120.048 120.400 0.004 0.000 6.739 305 K HA -0.194 4.131 4.320 0.007 0.000 0.734 305 K C 0.845 177.444 176.600 -0.001 0.000 2.222 305 K CA 0.352 56.640 56.287 0.002 0.000 1.670 305 K CB -1.000 31.501 32.500 0.001 0.000 1.867 305 K HN 0.794 nan 8.250 nan 0.000 0.308 306 G N 2.180 110.979 108.800 -0.002 0.000 2.503 306 G HA2 -0.306 3.658 3.960 0.007 0.000 0.221 306 G HA3 -0.306 3.658 3.960 0.007 0.000 0.221 306 G C 1.363 176.258 174.900 -0.009 0.000 1.131 306 G CA 1.288 46.384 45.100 -0.006 0.000 0.756 306 G HN 0.796 nan 8.290 nan 0.000 0.572 307 A N -0.132 122.687 122.820 -0.002 0.000 2.016 307 A HA 0.277 4.601 4.320 0.007 0.000 0.217 307 A C 2.456 180.041 177.584 0.002 0.000 1.162 307 A CA 1.993 54.030 52.037 0.000 0.000 0.662 307 A CB -0.185 18.823 19.000 0.013 0.000 0.812 307 A HN 0.958 nan 8.150 nan 0.000 0.450 308 V N -2.611 117.308 119.914 0.007 0.000 3.621 308 V HA 0.159 4.284 4.120 0.007 0.000 0.263 308 V C 1.755 177.848 176.094 -0.002 0.000 1.272 308 V CA 0.606 62.917 62.300 0.019 0.000 1.080 308 V CB -0.189 31.654 31.823 0.034 0.000 0.816 308 V HN 0.425 nan 8.190 nan 0.000 0.451 309 L N 1.111 122.325 121.223 -0.015 0.000 2.249 309 L HA 0.423 4.767 4.340 0.007 0.000 0.207 309 L C 2.208 179.047 176.870 -0.052 0.000 1.090 309 L CA 2.323 57.147 54.840 -0.027 0.000 0.802 309 L CB -1.464 40.584 42.059 -0.018 0.000 0.947 309 L HN 0.265 nan 8.230 nan 0.000 0.453 310 A N 0.014 122.801 122.820 -0.056 0.000 2.167 310 A HA 0.377 4.701 4.320 0.007 0.000 0.214 310 A C 2.327 179.837 177.584 -0.123 0.000 1.151 310 A CA 1.064 53.050 52.037 -0.085 0.000 0.735 310 A CB -0.427 18.533 19.000 -0.067 0.000 0.802 310 A HN 0.584 nan 8.150 nan 0.000 0.467 311 A N -1.075 121.684 122.820 -0.101 0.000 1.924 311 A HA 0.188 4.513 4.320 0.007 0.000 0.211 311 A C 2.075 179.592 177.584 -0.111 0.000 1.198 311 A CA 1.148 53.102 52.037 -0.138 0.000 0.657 311 A CB -0.717 18.226 19.000 -0.094 0.000 0.852 311 A HN 0.529 nan 8.150 nan 0.000 0.454 312 V N 1.128 121.010 119.914 -0.054 0.000 2.667 312 V HA -0.061 4.063 4.120 0.007 0.000 0.252 312 V C 1.389 177.425 176.094 -0.097 0.000 1.065 312 V CA 2.065 64.348 62.300 -0.029 0.000 1.083 312 V CB -0.121 31.679 31.823 -0.038 0.000 0.692 312 V HN 0.669 nan 8.190 nan 0.000 0.468 313 S N -0.317 115.292 115.700 -0.152 0.000 2.257 313 S HA 0.587 5.061 4.470 0.007 0.000 0.191 313 S C -0.235 174.173 174.600 -0.319 0.000 1.386 313 S CA -0.390 57.675 58.200 -0.224 0.000 1.233 313 S CB 0.704 63.806 63.200 -0.164 0.000 1.138 313 S HN 0.274 nan 8.310 nan 0.000 0.483 314 S N 0.976 116.432 115.700 -0.407 0.000 2.536 314 S HA 0.428 4.903 4.470 0.007 0.000 0.271 314 S C 0.446 174.680 174.600 -0.610 0.000 1.134 314 S CA -0.877 56.953 58.200 -0.617 0.000 0.897 314 S CB 0.937 63.766 63.200 -0.619 0.000 1.094 314 S HN 0.831 nan 8.310 nan 0.000 0.473 315 H N 1.760 120.693 119.070 -0.227 0.000 2.352 315 H HA -0.209 4.351 4.556 0.007 0.000 0.251 315 H C 0.850 176.246 175.328 0.114 0.000 1.093 315 H CA 1.747 57.745 56.048 -0.085 0.000 1.340 315 H CB -0.376 29.407 29.762 0.035 0.000 1.675 315 H HN 0.464 nan 8.280 nan 0.000 0.754 316 K N 1.661 122.278 120.400 0.361 0.000 2.237 316 K HA 0.037 4.361 4.320 0.007 0.000 0.283 316 K C -0.589 176.148 176.600 0.227 0.000 1.080 316 K CA -0.093 56.367 56.287 0.288 0.000 0.965 316 K CB -0.218 32.398 32.500 0.193 0.000 1.098 316 K HN 0.498 nan 8.250 nan 0.000 0.434 317 F N 4.219 124.190 119.950 0.036 0.000 2.708 317 F HA 0.299 4.831 4.527 0.009 0.000 0.300 317 F C -0.069 175.832 175.800 0.167 0.000 1.118 317 F CA -0.996 57.017 58.000 0.023 0.000 1.307 317 F CB -0.298 38.689 39.000 -0.022 0.000 0.986 317 F HN 0.342 nan 8.300 nan 0.000 0.522 318 N N -1.595 117.086 118.700 -0.032 0.000 3.674 318 N HA 0.140 4.884 4.740 0.007 0.000 0.310 318 N C 0.334 175.947 175.510 0.171 0.000 1.281 318 N CA 0.084 53.190 53.050 0.094 0.000 0.629 318 N CB 0.182 38.599 38.487 -0.116 0.000 3.596 318 N HN -0.158 nan 8.380 nan 0.000 0.461 319 S N -1.006 114.760 115.700 0.110 0.000 3.261 319 S HA -0.187 4.287 4.470 0.007 0.000 0.287 319 S C -0.459 174.300 174.600 0.265 0.000 1.281 319 S CA 0.991 59.276 58.200 0.143 0.000 1.053 319 S CB -1.812 61.452 63.200 0.106 0.000 1.251 319 S HN 0.828 nan 8.310 nan 0.000 0.659 320 F N -0.660 119.331 119.950 0.069 0.000 2.144 320 F HA 0.019 4.550 4.527 0.007 0.000 0.512 320 F C -0.646 175.214 175.800 0.099 0.000 1.279 320 F CA 0.731 58.720 58.000 -0.019 0.000 1.642 320 F CB -0.784 38.204 39.000 -0.019 0.000 2.631 320 F HN 0.458 nan 8.300 nan 0.000 0.723 321 Y N 3.375 123.300 120.300 -0.624 0.000 2.581 321 Y HA 0.804 5.359 4.550 0.008 0.000 0.337 321 Y C 0.021 175.590 175.900 -0.552 0.000 1.108 321 Y CA -1.125 56.718 58.100 -0.427 0.000 1.033 321 Y CB 0.746 39.085 38.460 -0.202 0.000 1.318 321 Y HN 0.799 nan 8.280 nan 0.000 0.459 322 G N 0.454 109.153 108.800 -0.167 0.000 2.510 322 G HA2 0.353 4.317 3.960 0.007 0.000 0.280 322 G HA3 0.353 4.317 3.960 0.007 0.000 0.280 322 G C -0.478 174.412 174.900 -0.018 0.000 1.386 322 G CA -0.280 44.727 45.100 -0.156 0.000 1.047 322 G HN 0.704 nan 8.290 nan 0.000 0.527 323 D N -0.334 120.075 120.400 0.015 0.000 2.634 323 D HA 0.163 4.808 4.640 0.007 0.000 0.262 323 D C -1.101 175.243 176.300 0.073 0.000 1.354 323 D CA 0.636 54.685 54.000 0.082 0.000 1.028 323 D CB -1.290 39.594 40.800 0.140 0.000 1.061 323 D HN 0.331 nan 8.370 nan 0.000 0.387 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.132 63.100 0.054 0.000 0.800 324 P CB 0.000 31.737 31.700 0.062 0.000 0.726