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 1u2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 K N 3.816 124.271 120.400 0.091 0.000 2.172 2 K HA 0.711 5.033 4.320 0.003 0.000 0.276 2 K C -1.024 175.611 176.600 0.058 0.000 1.013 2 K CA -0.255 56.078 56.287 0.077 0.000 0.913 2 K CB 1.873 34.390 32.500 0.030 0.000 1.055 2 K HN 0.665 nan 8.250 nan 0.000 0.461 3 I N 1.894 122.447 120.570 -0.028 0.000 2.447 3 I HA 0.543 4.715 4.170 0.003 0.000 0.287 3 I C -1.332 174.656 176.117 -0.215 0.000 1.023 3 I CA -0.486 60.676 61.300 -0.230 0.000 1.083 3 I CB 1.265 38.895 38.000 -0.617 0.000 1.245 3 I HN 0.710 nan 8.210 nan 0.000 0.434 4 A N 7.490 130.212 122.820 -0.163 0.000 2.355 4 A HA 0.857 5.179 4.320 0.003 0.000 0.324 4 A C -1.175 176.372 177.584 -0.062 0.000 1.117 4 A CA -0.490 51.493 52.037 -0.090 0.000 0.785 4 A CB 1.129 20.108 19.000 -0.036 0.000 1.254 4 A HN 0.615 nan 8.150 nan 0.000 0.453 5 I N 3.573 124.130 120.570 -0.021 0.000 2.448 5 I HA 0.390 4.562 4.170 0.003 0.000 0.281 5 I C -2.235 173.904 176.117 0.037 0.000 1.027 5 I CA -1.512 59.815 61.300 0.045 0.000 1.111 5 I CB 2.151 40.197 38.000 0.078 0.000 1.236 5 I HN 0.466 nan 8.210 nan 0.000 0.452 6 P HA 0.238 nan 4.420 nan 0.000 0.297 6 P C -0.749 176.560 177.300 0.016 0.000 1.307 6 P CA -0.775 62.339 63.100 0.023 0.000 0.773 6 P CB 1.105 32.819 31.700 0.025 0.000 1.265 7 K N 0.564 120.967 120.400 0.005 0.000 2.185 7 K HA 0.114 4.436 4.320 0.003 0.000 0.271 7 K C -0.020 176.573 176.600 -0.012 0.000 1.013 7 K CA -0.289 55.994 56.287 -0.006 0.000 0.943 7 K CB 0.401 32.897 32.500 -0.007 0.000 0.998 7 K HN 0.341 nan 8.250 nan 0.000 0.468 8 E N 4.111 124.295 120.200 -0.027 0.000 2.166 8 E HA 0.031 4.383 4.350 0.003 0.000 0.279 8 E C 0.703 177.286 176.600 -0.027 0.000 1.095 8 E CA -0.013 56.366 56.400 -0.036 0.000 0.888 8 E CB 0.735 30.396 29.700 -0.065 0.000 1.041 8 E HN 0.406 nan 8.360 nan 0.000 0.414 9 R N 1.942 122.431 120.500 -0.018 0.000 2.193 9 R HA 0.040 4.382 4.340 0.003 0.000 0.213 9 R C 0.628 176.918 176.300 -0.016 0.000 1.055 9 R CA 0.222 56.314 56.100 -0.013 0.000 0.995 9 R CB 0.099 30.395 30.300 -0.006 0.000 0.893 9 R HN 0.301 nan 8.270 nan 0.000 0.459 10 R N 2.400 122.889 120.500 -0.019 0.000 2.623 10 R HA 0.057 4.398 4.340 0.003 0.000 0.271 10 R C -2.034 174.252 176.300 -0.023 0.000 1.043 10 R CA -1.156 54.933 56.100 -0.018 0.000 1.083 10 R CB -0.105 30.183 30.300 -0.020 0.000 0.974 10 R HN 0.024 nan 8.270 nan 0.000 0.436 11 P HA 0.008 nan 4.420 nan 0.000 0.271 11 P C 0.010 177.294 177.300 -0.025 0.000 1.216 11 P CA 0.153 63.241 63.100 -0.020 0.000 0.771 11 P CB 0.670 32.362 31.700 -0.014 0.000 0.864 12 G N 1.584 110.366 108.800 -0.031 0.000 2.385 12 G HA2 -0.171 3.791 3.960 0.003 0.000 0.294 12 G HA3 -0.171 3.791 3.960 0.003 0.000 0.294 12 G C -0.231 174.641 174.900 -0.047 0.000 1.070 12 G CA 0.102 45.179 45.100 -0.039 0.000 1.172 12 G HN 0.735 nan 8.290 nan 0.000 0.516 13 E N 0.274 120.443 120.200 -0.051 0.000 2.874 13 E HA 0.339 4.691 4.350 0.003 0.000 0.320 13 E C 0.328 176.888 176.600 -0.067 0.000 1.141 13 E CA -0.594 55.767 56.400 -0.066 0.000 0.774 13 E CB 0.181 29.841 29.700 -0.068 0.000 1.542 13 E HN 0.105 nan 8.360 nan 0.000 0.380 14 D N 2.071 122.431 120.400 -0.066 0.000 2.340 14 D HA 0.073 4.715 4.640 0.003 0.000 0.220 14 D C 0.203 176.463 176.300 -0.066 0.000 1.039 14 D CA 0.188 54.153 54.000 -0.058 0.000 0.866 14 D CB 0.344 41.113 40.800 -0.050 0.000 0.913 14 D HN 0.308 nan 8.370 nan 0.000 0.523 15 R N 0.096 120.539 120.500 -0.095 0.000 2.583 15 R HA 0.534 4.876 4.340 0.003 0.000 0.268 15 R C -0.300 175.927 176.300 -0.122 0.000 1.101 15 R CA -0.475 55.553 56.100 -0.119 0.000 1.180 15 R CB 1.859 32.046 30.300 -0.189 0.000 1.128 15 R HN -0.158 nan 8.270 nan 0.000 0.568 16 V N -0.267 119.578 119.914 -0.116 0.000 3.087 16 V HA 0.496 4.618 4.120 0.003 0.000 0.306 16 V C -1.014 175.044 176.094 -0.060 0.000 1.187 16 V CA -0.527 61.728 62.300 -0.075 0.000 0.999 16 V CB 2.165 33.977 31.823 -0.019 0.000 1.049 16 V HN 0.878 nan 8.190 nan 0.000 0.431 17 A N 5.471 128.297 122.820 0.009 0.000 3.197 17 A HA 0.706 5.028 4.320 0.003 0.000 0.263 17 A C -0.316 177.431 177.584 0.272 0.000 1.524 17 A CA 0.166 52.292 52.037 0.148 0.000 1.176 17 A CB -0.876 18.256 19.000 0.220 0.000 1.096 17 A HN 0.932 nan 8.150 nan 0.000 0.655 18 I N -0.952 119.730 120.570 0.187 0.000 2.961 18 I HA 0.488 4.660 4.170 0.003 0.000 0.303 18 I C -0.690 175.500 176.117 0.122 0.000 1.505 18 I CA 0.265 61.684 61.300 0.198 0.000 0.964 18 I CB 2.239 40.333 38.000 0.157 0.000 1.348 18 I HN 0.247 nan 8.210 nan 0.000 0.508 19 S N 3.683 119.451 115.700 0.115 0.000 2.596 19 S HA 0.666 5.137 4.470 0.003 0.000 0.270 19 S C -2.705 171.934 174.600 0.065 0.000 1.155 19 S CA -1.114 57.130 58.200 0.074 0.000 0.827 19 S CB 1.866 65.105 63.200 0.066 0.000 1.130 19 S HN 0.363 nan 8.310 nan 0.000 0.467 20 P HA -0.130 nan 4.420 nan 0.000 0.216 20 P C 1.386 178.712 177.300 0.044 0.000 1.153 20 P CA 1.429 64.552 63.100 0.038 0.000 0.858 20 P CB 0.076 31.792 31.700 0.028 0.000 0.789 21 E N -0.314 119.913 120.200 0.046 0.000 2.085 21 E HA -0.154 4.198 4.350 0.003 0.000 0.194 21 E C 1.686 178.324 176.600 0.064 0.000 0.994 21 E CA 1.282 57.710 56.400 0.048 0.000 0.801 21 E CB -0.245 29.481 29.700 0.042 0.000 0.743 21 E HN -0.005 nan 8.360 nan 0.000 0.453 22 V N 0.336 120.301 119.914 0.085 0.000 2.719 22 V HA -0.163 3.959 4.120 0.003 0.000 0.252 22 V C 2.306 178.458 176.094 0.097 0.000 1.065 22 V CA 0.916 63.289 62.300 0.122 0.000 1.086 22 V CB 0.175 32.115 31.823 0.195 0.000 0.700 22 V HN 0.179 nan 8.190 nan 0.000 0.467 23 V N -0.049 119.906 119.914 0.068 0.000 2.358 23 V HA -0.254 3.868 4.120 0.003 0.000 0.246 23 V C 2.427 178.544 176.094 0.040 0.000 1.047 23 V CA 1.932 64.252 62.300 0.034 0.000 1.035 23 V CB -0.640 31.198 31.823 0.026 0.000 0.658 23 V HN 0.514 nan 8.190 nan 0.000 0.452 24 K N 0.046 120.474 120.400 0.045 0.000 2.032 24 K HA -0.163 4.159 4.320 0.003 0.000 0.209 24 K C 2.261 178.895 176.600 0.057 0.000 1.048 24 K CA 1.355 57.669 56.287 0.045 0.000 0.927 24 K CB -0.205 32.319 32.500 0.039 0.000 0.712 24 K HN 0.320 nan 8.250 nan 0.000 0.441 25 K N 0.676 121.117 120.400 0.069 0.000 2.148 25 K HA -0.081 4.241 4.320 0.003 0.000 0.204 25 K C 2.174 178.843 176.600 0.115 0.000 1.050 25 K CA 0.952 57.290 56.287 0.085 0.000 0.942 25 K CB -0.132 32.423 32.500 0.092 0.000 0.724 25 K HN 0.168 nan 8.250 nan 0.000 0.446 26 L N 0.333 121.618 121.223 0.103 0.000 2.023 26 L HA -0.130 4.212 4.340 0.003 0.000 0.205 26 L C 2.476 179.490 176.870 0.239 0.000 1.073 26 L CA 0.673 55.594 54.840 0.135 0.000 0.745 26 L CB -0.472 41.538 42.059 -0.083 0.000 0.900 26 L HN -0.058 nan 8.230 nan 0.000 0.435 27 V N 0.140 120.133 119.914 0.132 0.000 2.490 27 V HA -0.200 3.922 4.120 0.003 0.000 0.250 27 V C 2.310 178.454 176.094 0.083 0.000 1.061 27 V CA 2.105 64.471 62.300 0.111 0.000 1.064 27 V CB -0.488 31.372 31.823 0.061 0.000 0.670 27 V HN 0.564 nan 8.190 nan 0.000 0.461 28 G N -0.623 108.224 108.800 0.078 0.000 2.443 28 G HA2 -0.177 3.785 3.960 0.003 0.000 0.219 28 G HA3 -0.177 3.785 3.960 0.003 0.000 0.219 28 G C 1.319 176.251 174.900 0.053 0.000 1.131 28 G CA 0.770 45.903 45.100 0.055 0.000 0.775 28 G HN 0.491 nan 8.290 nan 0.000 0.547 29 L N 0.170 121.452 121.223 0.099 0.000 2.554 29 L HA 0.335 4.677 4.340 0.003 0.000 0.226 29 L C 1.882 178.706 176.870 -0.076 0.000 1.137 29 L CA 1.026 55.908 54.840 0.071 0.000 0.863 29 L CB 0.114 42.297 42.059 0.207 0.000 0.985 29 L HN 0.381 nan 8.230 nan 0.000 0.451 30 G N -2.167 106.589 108.800 -0.074 0.000 2.151 30 G HA2 -0.223 3.738 3.960 0.003 0.000 0.156 30 G HA3 -0.223 3.738 3.960 0.003 0.000 0.156 30 G C 0.059 174.783 174.900 -0.293 0.000 1.017 30 G CA -0.612 44.376 45.100 -0.186 0.000 0.686 30 G HN 0.103 nan 8.290 nan 0.000 0.503 31 F N 0.191 120.118 119.950 -0.038 0.000 2.450 31 F HA 0.677 5.206 4.527 0.003 0.000 0.328 31 F C 0.755 176.522 175.800 -0.054 0.000 1.068 31 F CA -0.831 57.133 58.000 -0.059 0.000 1.007 31 F CB 1.429 40.371 39.000 -0.097 0.000 1.251 31 F HN -0.064 nan 8.300 nan 0.000 0.492 32 E N 1.862 122.163 120.200 0.168 0.000 2.121 32 E HA 0.263 4.615 4.350 0.003 0.000 0.255 32 E C -1.457 175.167 176.600 0.039 0.000 0.906 32 E CA -0.355 56.089 56.400 0.073 0.000 0.745 32 E CB 1.356 31.079 29.700 0.039 0.000 1.155 32 E HN 0.326 nan 8.360 nan 0.000 0.424 33 V N 6.866 126.784 119.914 0.006 0.000 2.387 33 V HA 0.190 4.312 4.120 0.003 0.000 0.260 33 V C 0.686 176.753 176.094 -0.044 0.000 1.054 33 V CA 0.028 62.290 62.300 -0.063 0.000 0.967 33 V CB 0.080 31.856 31.823 -0.079 0.000 1.036 33 V HN 0.533 nan 8.190 nan 0.000 0.481 34 I N 5.034 125.572 120.570 -0.053 0.000 2.566 34 I HA 0.647 4.818 4.170 0.003 0.000 0.303 34 I C -0.213 175.884 176.117 -0.034 0.000 0.983 34 I CA -0.548 60.733 61.300 -0.032 0.000 1.235 34 I CB 1.929 39.915 38.000 -0.024 0.000 1.386 34 I HN 0.415 nan 8.210 nan 0.000 0.494 35 V N 4.984 124.888 119.914 -0.015 0.000 2.789 35 V HA 0.245 4.366 4.120 0.003 0.000 0.300 35 V C -0.528 175.566 176.094 -0.000 0.000 1.184 35 V CA -0.507 61.789 62.300 -0.006 0.000 0.930 35 V CB 1.811 33.634 31.823 0.001 0.000 1.041 35 V HN 0.901 nan 8.190 nan 0.000 0.430 36 E N 4.817 125.019 120.200 0.003 0.000 2.437 36 E HA 0.137 4.489 4.350 0.003 0.000 0.263 36 E C 0.162 176.763 176.600 0.002 0.000 1.030 36 E CA -0.115 56.287 56.400 0.003 0.000 0.934 36 E CB 0.670 30.373 29.700 0.004 0.000 0.943 36 E HN 0.854 nan 8.360 nan 0.000 0.444 37 Q N 2.528 122.329 119.800 0.001 0.000 2.352 37 Q HA 0.275 4.617 4.340 0.003 0.000 0.260 37 Q C 0.680 176.680 176.000 -0.001 0.000 0.976 37 Q CA 0.022 55.825 55.803 0.000 0.000 0.881 37 Q CB 0.988 29.726 28.738 0.000 0.000 1.235 37 Q HN 0.836 nan 8.270 nan 0.000 0.419 38 G N 1.552 110.351 108.800 -0.001 0.000 2.148 38 G HA2 -0.365 3.597 3.960 0.003 0.000 0.254 38 G HA3 -0.365 3.597 3.960 0.003 0.000 0.254 38 G C 0.765 175.662 174.900 -0.005 0.000 0.981 38 G CA 0.439 45.537 45.100 -0.004 0.000 0.670 38 G HN 1.072 nan 8.290 nan 0.000 0.528 39 A N -0.104 122.715 122.820 -0.002 0.000 1.877 39 A HA 0.371 4.693 4.320 0.003 0.000 0.216 39 A C 2.331 179.911 177.584 -0.007 0.000 1.186 39 A CA 2.303 54.339 52.037 -0.002 0.000 0.620 39 A CB -0.381 18.623 19.000 0.006 0.000 0.822 39 A HN 1.739 nan 8.150 nan 0.000 0.443 40 G N -1.285 107.513 108.800 -0.003 0.000 4.044 40 G HA2 0.386 4.348 3.960 0.003 0.000 0.297 40 G HA3 0.386 4.348 3.960 0.003 0.000 0.297 40 G C 0.692 175.587 174.900 -0.008 0.000 1.101 40 G CA 0.470 45.566 45.100 -0.006 0.000 0.884 40 G HN 0.163 nan 8.290 nan 0.000 0.538 41 V N 0.817 120.725 119.914 -0.010 0.000 2.548 41 V HA -0.037 4.085 4.120 0.003 0.000 0.249 41 V C 2.825 178.910 176.094 -0.015 0.000 1.055 41 V CA 2.306 64.599 62.300 -0.011 0.000 1.065 41 V CB -0.202 31.615 31.823 -0.010 0.000 0.681 41 V HN 0.426 nan 8.190 nan 0.000 0.462 42 G N -0.807 107.980 108.800 -0.021 0.000 2.598 42 G HA2 0.080 4.042 3.960 0.003 0.000 0.215 42 G HA3 0.080 4.042 3.960 0.003 0.000 0.215 42 G C 1.165 176.049 174.900 -0.027 0.000 1.131 42 G CA 0.759 45.843 45.100 -0.027 0.000 0.785 42 G HN 0.606 nan 8.290 nan 0.000 0.539 43 A N -0.495 122.312 122.820 -0.022 0.000 2.503 43 A HA 0.551 4.873 4.320 0.003 0.000 0.263 43 A C 1.404 178.982 177.584 -0.011 0.000 1.258 43 A CA 0.892 52.918 52.037 -0.019 0.000 0.936 43 A CB 0.090 19.078 19.000 -0.019 0.000 1.070 43 A HN 0.576 nan 8.150 nan 0.000 0.522 44 S N -1.104 114.590 115.700 -0.010 0.000 3.561 44 S HA -0.166 4.306 4.470 0.003 0.000 0.318 44 S C 0.027 174.626 174.600 -0.001 0.000 1.181 44 S CA 1.153 59.349 58.200 -0.006 0.000 0.916 44 S CB -2.101 61.095 63.200 -0.006 0.000 0.966 44 S HN 0.608 nan 8.310 nan 0.000 0.550 45 I N 2.717 123.287 120.570 0.001 0.000 2.347 45 I HA 0.216 4.388 4.170 0.003 0.000 0.283 45 I C 1.004 177.124 176.117 0.005 0.000 1.058 45 I CA -0.275 61.028 61.300 0.006 0.000 1.202 45 I CB 0.979 38.987 38.000 0.012 0.000 1.386 45 I HN 0.274 nan 8.210 nan 0.000 0.475 46 T N -0.206 114.351 114.554 0.004 0.000 2.828 46 T HA 0.124 4.476 4.350 0.003 0.000 0.290 46 T C 0.888 175.591 174.700 0.005 0.000 1.019 46 T CA -0.606 61.496 62.100 0.003 0.000 1.031 46 T CB 1.275 70.144 68.868 0.002 0.000 1.001 46 T HN 0.382 nan 8.240 nan 0.000 0.531 47 D N 0.714 121.116 120.400 0.004 0.000 2.149 47 D HA -0.094 4.548 4.640 0.003 0.000 0.198 47 D C 1.675 177.978 176.300 0.005 0.000 0.990 47 D CA 1.243 55.246 54.000 0.004 0.000 0.839 47 D CB -0.264 40.538 40.800 0.002 0.000 0.948 47 D HN 0.622 nan 8.370 nan 0.000 0.460 48 D N 0.537 120.940 120.400 0.004 0.000 2.117 48 D HA -0.089 4.552 4.640 0.003 0.000 0.197 48 D C 2.048 178.352 176.300 0.007 0.000 0.987 48 D CA 1.282 55.285 54.000 0.005 0.000 0.829 48 D CB -0.417 40.386 40.800 0.004 0.000 0.961 48 D HN 0.162 nan 8.370 nan 0.000 0.460 49 A N 0.745 123.569 122.820 0.007 0.000 1.940 49 A HA -0.147 4.174 4.320 0.003 0.000 0.219 49 A C 2.066 179.658 177.584 0.012 0.000 1.176 49 A CA 0.945 52.988 52.037 0.010 0.000 0.631 49 A CB -0.453 18.553 19.000 0.010 0.000 0.814 49 A HN 0.118 nan 8.150 nan 0.000 0.446 50 L N -0.344 120.886 121.223 0.012 0.000 2.072 50 L HA -0.068 4.273 4.340 0.003 0.000 0.205 50 L C 2.601 179.478 176.870 0.011 0.000 1.079 50 L CA 2.326 57.174 54.840 0.013 0.000 0.752 50 L CB -1.679 40.388 42.059 0.012 0.000 0.906 50 L HN 0.370 nan 8.230 nan 0.000 0.436 51 T N -0.350 114.209 114.554 0.008 0.000 2.915 51 T HA -0.079 4.272 4.350 0.003 0.000 0.269 51 T C 1.973 176.678 174.700 0.009 0.000 1.071 51 T CA 1.003 63.107 62.100 0.007 0.000 1.132 51 T CB -0.172 68.699 68.868 0.006 0.000 0.878 51 T HN 0.368 nan 8.240 nan 0.000 0.479 52 A N 1.572 124.398 122.820 0.009 0.000 1.902 52 A HA 0.173 4.494 4.320 0.003 0.000 0.217 52 A C 2.587 180.179 177.584 0.013 0.000 1.181 52 A CA 1.662 53.705 52.037 0.010 0.000 0.623 52 A CB -0.958 18.048 19.000 0.010 0.000 0.818 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 A N -1.868 120.961 122.820 0.015 0.000 2.119 53 A HA 0.391 4.713 4.320 0.003 0.000 0.217 53 A C 1.562 179.157 177.584 0.019 0.000 1.153 53 A CA 1.441 53.489 52.037 0.019 0.000 0.692 53 A CB -0.643 18.370 19.000 0.023 0.000 0.799 53 A HN 1.938 nan 8.150 nan 0.000 0.458 54 G N -2.298 106.511 108.800 0.015 0.000 2.462 54 G HA2 0.411 4.372 3.960 0.003 0.000 0.124 54 G HA3 0.411 4.372 3.960 0.003 0.000 0.124 54 G C -0.173 174.734 174.900 0.011 0.000 1.062 54 G CA -0.072 45.037 45.100 0.015 0.000 0.764 54 G HN 1.408 nan 8.290 nan 0.000 0.485 55 A N -0.160 122.664 122.820 0.007 0.000 2.380 55 A HA 0.946 5.268 4.320 0.003 0.000 0.315 55 A C 0.195 177.780 177.584 0.001 0.000 1.101 55 A CA -0.212 51.825 52.037 0.001 0.000 0.771 55 A CB 1.434 20.433 19.000 -0.001 0.000 1.287 55 A HN 0.773 nan 8.150 nan 0.000 0.436 56 T N 2.831 117.384 114.554 -0.002 0.000 2.771 56 T HA 0.386 4.738 4.350 0.003 0.000 0.291 56 T C 0.037 174.736 174.700 -0.002 0.000 0.954 56 T CA -0.092 62.007 62.100 -0.001 0.000 1.045 56 T CB 0.275 69.143 68.868 -0.001 0.000 0.917 56 T HN 0.383 nan 8.240 nan 0.000 0.484 57 I N 3.634 124.204 120.570 -0.000 0.000 2.281 57 I HA 0.321 4.493 4.170 0.003 0.000 0.293 57 I C 0.971 177.088 176.117 -0.000 0.000 1.085 57 I CA -0.617 60.683 61.300 0.000 0.000 1.257 57 I CB -0.309 37.692 38.000 0.001 0.000 1.430 57 I HN 0.685 nan 8.210 nan 0.000 0.489 58 A N 5.010 127.829 122.820 -0.001 0.000 2.332 58 A HA 0.404 4.726 4.320 0.003 0.000 0.258 58 A C 1.239 178.824 177.584 0.000 0.000 1.087 58 A CA -0.202 51.835 52.037 -0.000 0.000 0.802 58 A CB 0.549 19.549 19.000 -0.001 0.000 1.042 58 A HN 0.721 nan 8.150 nan 0.000 0.489 59 S N -0.525 115.175 115.700 0.001 0.000 2.362 59 S HA 0.023 4.495 4.470 0.003 0.000 0.221 59 S C 1.164 175.765 174.600 0.001 0.000 1.032 59 S CA 1.346 59.546 58.200 0.001 0.000 0.973 59 S CB -0.274 62.927 63.200 0.001 0.000 0.849 59 S HN 1.105 nan 8.310 nan 0.000 0.465 60 T N -1.590 112.965 114.554 0.001 0.000 2.927 60 T HA 0.788 5.139 4.350 0.003 0.000 0.286 60 T C 1.042 175.744 174.700 0.003 0.000 1.040 60 T CA -0.296 61.805 62.100 0.002 0.000 1.010 60 T CB 1.605 70.474 68.868 0.002 0.000 1.177 60 T HN 0.019 nan 8.240 nan 0.000 0.546 61 A N 0.437 123.259 122.820 0.004 0.000 1.933 61 A HA 0.269 4.591 4.320 0.003 0.000 0.218 61 A C 2.519 180.107 177.584 0.007 0.000 1.175 61 A CA 1.780 53.820 52.037 0.006 0.000 0.628 61 A CB -1.498 17.506 19.000 0.006 0.000 0.814 61 A HN 1.227 nan 8.150 nan 0.000 0.444 62 A N -0.674 122.150 122.820 0.006 0.000 1.873 62 A HA -0.197 4.125 4.320 0.003 0.000 0.215 62 A C 2.122 179.709 177.584 0.006 0.000 1.186 62 A CA 1.591 53.632 52.037 0.006 0.000 0.616 62 A CB -0.618 18.385 19.000 0.005 0.000 0.823 62 A HN 0.614 nan 8.150 nan 0.000 0.442 63 Q N -0.654 119.148 119.800 0.004 0.000 2.096 63 Q HA -0.161 4.180 4.340 0.003 0.000 0.204 63 Q C 2.415 178.417 176.000 0.003 0.000 0.982 63 Q CA 1.469 57.274 55.803 0.003 0.000 0.850 63 Q CB -0.385 28.354 28.738 0.002 0.000 0.901 63 Q HN 0.699 nan 8.270 nan 0.000 0.422 64 A N 0.324 123.146 122.820 0.002 0.000 1.873 64 A HA -0.141 4.181 4.320 0.003 0.000 0.215 64 A C 1.855 179.439 177.584 0.001 0.000 1.186 64 A CA 1.161 53.198 52.037 -0.000 0.000 0.616 64 A CB -0.327 18.673 19.000 0.000 0.000 0.823 64 A HN 0.249 nan 8.150 nan 0.000 0.442 65 L N 0.805 122.032 121.223 0.006 0.000 2.492 65 L HA -0.028 4.314 4.340 0.003 0.000 0.223 65 L C 2.711 179.587 176.870 0.011 0.000 1.132 65 L CA 1.542 56.388 54.840 0.010 0.000 0.850 65 L CB -0.400 41.669 42.059 0.016 0.000 0.966 65 L HN 0.562 nan 8.230 nan 0.000 0.454 66 S N 0.427 116.133 115.700 0.008 0.000 2.359 66 S HA -0.247 4.224 4.470 0.003 0.000 0.224 66 S C 1.152 175.759 174.600 0.010 0.000 1.035 66 S CA 1.091 59.297 58.200 0.009 0.000 1.018 66 S CB -0.583 62.621 63.200 0.007 0.000 0.876 66 S HN 0.667 nan 8.310 nan 0.000 0.448 67 Q N 0.727 120.532 119.800 0.009 0.000 2.773 67 Q HA 0.770 5.112 4.340 0.003 0.000 0.373 67 Q C -0.755 175.253 176.000 0.012 0.000 0.940 67 Q CA -0.561 55.249 55.803 0.011 0.000 1.015 67 Q CB 0.850 29.593 28.738 0.009 0.000 1.349 67 Q HN 0.439 nan 8.270 nan 0.000 0.413 68 A N 0.984 123.813 122.820 0.015 0.000 2.335 68 A HA 0.381 4.702 4.320 0.003 0.000 0.304 68 A C -0.144 177.457 177.584 0.028 0.000 1.118 68 A CA -0.669 51.376 52.037 0.014 0.000 0.757 68 A CB 0.996 19.996 19.000 -0.000 0.000 1.188 68 A HN 0.423 nan 8.150 nan 0.000 0.460 69 D N 0.828 121.253 120.400 0.042 0.000 2.234 69 D HA 0.052 4.694 4.640 0.003 0.000 0.205 69 D C 0.248 176.593 176.300 0.076 0.000 0.962 69 D CA 1.446 55.484 54.000 0.064 0.000 0.855 69 D CB 0.459 41.308 40.800 0.082 0.000 0.951 69 D HN 0.287 nan 8.370 nan 0.000 0.500 70 V N 1.068 121.005 119.914 0.039 0.000 2.735 70 V HA 0.360 4.482 4.120 0.003 0.000 0.310 70 V C -0.136 175.937 176.094 -0.034 0.000 1.061 70 V CA -0.839 61.470 62.300 0.015 0.000 0.913 70 V CB 2.897 34.669 31.823 -0.086 0.000 1.005 70 V HN -0.280 nan 8.190 nan 0.000 0.428 71 V N 2.443 122.395 119.914 0.063 0.000 2.540 71 V HA 0.543 4.664 4.120 0.003 0.000 0.302 71 V C -1.383 174.892 176.094 0.302 0.000 1.035 71 V CA -0.570 61.785 62.300 0.093 0.000 0.873 71 V CB 2.179 34.063 31.823 0.102 0.000 0.992 71 V HN 0.836 nan 8.190 nan 0.000 0.428 72 W N 4.926 126.248 121.300 0.035 0.000 2.471 72 W HA 0.728 5.389 4.660 0.003 0.000 0.318 72 W C 0.018 176.572 176.519 0.058 0.000 1.034 72 W CA -1.334 56.048 57.345 0.062 0.000 1.224 72 W CB 1.651 31.143 29.460 0.053 0.000 1.335 72 W HN 0.581 nan 8.180 nan 0.000 0.452 73 K N 0.321 120.883 120.400 0.270 0.000 2.439 73 K HA 0.670 4.991 4.320 0.003 0.000 0.260 73 K C 0.325 176.979 176.600 0.091 0.000 1.032 73 K CA -0.746 55.624 56.287 0.138 0.000 0.882 73 K CB 1.888 34.438 32.500 0.083 0.000 1.420 73 K HN 0.119 nan 8.250 nan 0.000 0.455 74 V N -1.843 118.003 119.914 -0.114 0.000 2.326 74 V HA 0.019 4.141 4.120 0.003 0.000 0.238 74 V C 0.609 176.659 176.094 -0.073 0.000 1.038 74 V CA 0.766 62.823 62.300 -0.405 0.000 1.032 74 V CB -0.394 30.892 31.823 -0.896 0.000 0.675 74 V HN 0.700 nan 8.190 nan 0.000 0.467 75 Q N 0.982 120.745 119.800 -0.061 0.000 2.212 75 Q HA 0.390 4.732 4.340 0.003 0.000 0.238 75 Q C -0.064 175.973 176.000 0.061 0.000 0.955 75 Q CA -0.828 54.995 55.803 0.033 0.000 0.906 75 Q CB 1.548 30.279 28.738 -0.011 0.000 1.215 75 Q HN 0.735 nan 8.270 nan 0.000 0.478 76 R N 0.523 121.072 120.500 0.082 0.000 2.756 76 R HA 0.162 4.504 4.340 0.003 0.000 0.264 76 R C -2.417 173.905 176.300 0.036 0.000 1.026 76 R CA -1.111 55.023 56.100 0.056 0.000 1.121 76 R CB -0.679 29.645 30.300 0.041 0.000 0.999 76 R HN 0.180 nan 8.270 nan 0.000 0.449 77 P HA 0.011 nan 4.420 nan 0.000 0.272 77 P C -0.494 176.815 177.300 0.016 0.000 1.223 77 P CA 0.005 63.119 63.100 0.025 0.000 0.784 77 P CB 0.590 32.305 31.700 0.026 0.000 0.923 78 M N 1.250 120.857 119.600 0.012 0.000 2.241 78 M HA 0.230 4.711 4.480 0.003 0.000 0.335 78 M C 0.925 177.229 176.300 0.007 0.000 1.122 78 M CA 0.338 55.642 55.300 0.008 0.000 1.164 78 M CB 0.598 33.201 32.600 0.005 0.000 1.459 78 M HN 0.413 nan 8.290 nan 0.000 0.461 79 T N -0.991 113.566 114.554 0.005 0.000 2.937 79 T HA 0.630 4.981 4.350 0.003 0.000 0.283 79 T C 0.915 175.616 174.700 0.003 0.000 1.012 79 T CA -0.528 61.574 62.100 0.003 0.000 0.997 79 T CB 1.373 70.242 68.868 0.001 0.000 1.136 79 T HN 0.660 nan 8.240 nan 0.000 0.551 80 A N -0.134 122.688 122.820 0.002 0.000 2.019 80 A HA -0.022 4.300 4.320 0.003 0.000 0.219 80 A C 2.144 179.728 177.584 0.001 0.000 1.164 80 A CA 1.810 53.848 52.037 0.002 0.000 0.644 80 A CB -1.125 17.876 19.000 0.001 0.000 0.805 80 A HN 0.945 nan 8.150 nan 0.000 0.449 81 E N 0.361 120.561 120.200 0.000 0.000 2.204 81 E HA -0.124 4.227 4.350 0.003 0.000 0.194 81 E C 1.446 178.046 176.600 0.000 0.000 0.989 81 E CA 1.272 57.672 56.400 -0.000 0.000 0.824 81 E CB -0.107 29.593 29.700 -0.001 0.000 0.756 81 E HN 0.748 nan 8.360 nan 0.000 0.477 82 E N -1.674 118.526 120.200 0.001 0.000 2.463 82 E HA 0.193 4.545 4.350 0.003 0.000 0.193 82 E C 0.892 177.492 176.600 0.001 0.000 1.041 82 E CA 0.329 56.729 56.400 0.001 0.000 0.879 82 E CB 0.712 30.413 29.700 0.001 0.000 0.997 82 E HN 0.356 nan 8.360 nan 0.000 0.478 83 G N 1.258 110.058 108.800 0.001 0.000 2.234 83 G HA2 -0.220 3.742 3.960 0.003 0.000 0.235 83 G HA3 -0.220 3.742 3.960 0.003 0.000 0.235 83 G C 0.452 175.352 174.900 0.001 0.000 0.997 83 G CA 0.250 45.351 45.100 0.001 0.000 0.623 83 G HN 0.228 nan 8.290 nan 0.000 0.514 84 T N 0.942 115.497 114.554 0.002 0.000 3.031 84 T HA 0.465 4.816 4.350 0.003 0.000 0.305 84 T C -1.587 173.115 174.700 0.004 0.000 0.985 84 T CA -0.473 61.628 62.100 0.002 0.000 1.008 84 T CB 1.956 70.825 68.868 0.002 0.000 1.005 84 T HN 0.073 nan 8.240 nan 0.000 0.444 85 D N 2.551 122.954 120.400 0.004 0.000 2.558 85 D HA 0.164 4.806 4.640 0.003 0.000 0.221 85 D C 1.142 177.447 176.300 0.007 0.000 1.143 85 D CA -0.160 53.843 54.000 0.005 0.000 1.010 85 D CB 0.535 41.338 40.800 0.005 0.000 1.068 85 D HN 0.547 nan 8.370 nan 0.000 0.511 86 E N 0.789 120.994 120.200 0.009 0.000 2.107 86 E HA -0.118 4.234 4.350 0.003 0.000 0.191 86 E C 1.886 178.495 176.600 0.015 0.000 0.982 86 E CA 0.427 56.834 56.400 0.012 0.000 0.809 86 E CB 0.403 30.112 29.700 0.014 0.000 0.756 86 E HN 0.261 nan 8.360 nan 0.000 0.459 87 V N 1.046 120.968 119.914 0.014 0.000 2.594 87 V HA -0.218 3.904 4.120 0.003 0.000 0.253 87 V C 2.105 178.206 176.094 0.013 0.000 1.069 87 V CA 1.902 64.211 62.300 0.015 0.000 1.082 87 V CB -0.273 31.556 31.823 0.011 0.000 0.680 87 V HN 0.290 nan 8.190 nan 0.000 0.469 88 A N -0.183 122.643 122.820 0.010 0.000 1.933 88 A HA -0.122 4.200 4.320 0.003 0.000 0.218 88 A C 1.970 179.560 177.584 0.011 0.000 1.175 88 A CA 1.925 53.967 52.037 0.009 0.000 0.628 88 A CB -0.562 18.442 19.000 0.007 0.000 0.814 88 A HN 0.519 nan 8.150 nan 0.000 0.444 89 L N -0.219 121.011 121.223 0.012 0.000 2.275 89 L HA 0.088 4.430 4.340 0.003 0.000 0.215 89 L C 0.887 177.767 176.870 0.016 0.000 1.119 89 L CA 0.650 55.497 54.840 0.013 0.000 0.790 89 L CB -0.873 41.194 42.059 0.013 0.000 0.919 89 L HN 0.316 nan 8.230 nan 0.000 0.443 90 I N 0.321 120.902 120.570 0.019 0.000 2.556 90 I HA -0.030 4.142 4.170 0.003 0.000 0.284 90 I C 0.979 177.109 176.117 0.021 0.000 1.114 90 I CA -0.135 61.179 61.300 0.024 0.000 1.418 90 I CB 0.301 38.319 38.000 0.030 0.000 1.394 90 I HN 0.042 nan 8.210 nan 0.000 0.552 91 K N 5.660 126.074 120.400 0.023 0.000 2.436 91 K HA 0.025 4.347 4.320 0.003 0.000 0.275 91 K C -0.047 176.566 176.600 0.022 0.000 0.999 91 K CA -0.163 56.136 56.287 0.021 0.000 0.980 91 K CB 0.477 32.991 32.500 0.022 0.000 0.919 91 K HN 0.475 nan 8.250 nan 0.000 0.484 92 E N 1.662 121.872 120.200 0.018 0.000 2.415 92 E HA 0.027 4.379 4.350 0.003 0.000 0.263 92 E C 0.669 177.281 176.600 0.020 0.000 0.995 92 E CA 1.221 57.631 56.400 0.016 0.000 0.915 92 E CB 0.403 30.110 29.700 0.013 0.000 0.951 92 E HN 0.855 nan 8.360 nan 0.000 0.449 93 G N 2.136 110.948 108.800 0.020 0.000 2.162 93 G HA2 -0.320 3.641 3.960 0.003 0.000 0.260 93 G HA3 -0.320 3.641 3.960 0.003 0.000 0.260 93 G C 0.396 175.318 174.900 0.037 0.000 0.976 93 G CA 0.156 45.271 45.100 0.025 0.000 0.655 93 G HN 0.749 nan 8.290 nan 0.000 0.533 94 A N -1.103 121.741 122.820 0.040 0.000 2.251 94 A HA 0.789 5.110 4.320 0.003 0.000 0.278 94 A C 0.378 178.008 177.584 0.076 0.000 1.206 94 A CA 0.378 52.450 52.037 0.058 0.000 0.822 94 A CB 0.984 20.016 19.000 0.052 0.000 1.187 94 A HN 1.146 nan 8.150 nan 0.000 0.504 95 V N 0.691 120.673 119.914 0.113 0.000 2.350 95 V HA 0.352 4.474 4.120 0.003 0.000 0.285 95 V C -0.570 175.642 176.094 0.197 0.000 1.014 95 V CA -0.335 62.069 62.300 0.173 0.000 0.831 95 V CB 0.869 32.851 31.823 0.264 0.000 1.000 95 V HN 0.726 nan 8.190 nan 0.000 0.433 96 L N 5.876 127.200 121.223 0.168 0.000 2.357 96 L HA 0.702 5.044 4.340 0.003 0.000 0.273 96 L C -0.311 176.722 176.870 0.273 0.000 1.080 96 L CA 0.182 55.136 54.840 0.189 0.000 0.803 96 L CB 1.354 43.477 42.059 0.107 0.000 1.174 96 L HN 0.684 nan 8.230 nan 0.000 0.443 97 M N 6.074 125.854 119.600 0.300 0.000 2.122 97 M HA 0.461 4.942 4.480 0.003 0.000 0.269 97 M C -1.280 175.099 176.300 0.132 0.000 0.954 97 M CA -0.360 55.078 55.300 0.230 0.000 0.998 97 M CB 1.409 34.172 32.600 0.271 0.000 1.755 97 M HN 0.926 nan 8.290 nan 0.000 0.459 98 C N -0.556 118.797 119.300 0.088 0.000 3.272 98 C HA 0.489 4.950 4.460 0.003 0.000 0.363 98 C C -0.566 174.507 174.990 0.139 0.000 1.514 98 C CA -0.941 58.168 59.018 0.152 0.000 1.185 98 C CB 1.903 29.735 27.740 0.152 0.000 1.716 98 C HN 0.891 nan 8.230 nan 0.000 0.440 99 H N 1.505 120.668 119.070 0.155 0.000 3.008 99 H HA 0.340 4.898 4.556 0.003 0.000 0.268 99 H C 0.471 175.826 175.328 0.046 0.000 1.323 99 H CA 0.378 56.485 56.048 0.099 0.000 1.401 99 H CB 0.535 30.397 29.762 0.168 0.000 1.556 99 H HN 0.682 nan 8.280 nan 0.000 0.502 100 L N 3.359 124.497 121.223 -0.141 0.000 2.179 100 L HA 0.036 4.378 4.340 0.003 0.000 0.208 100 L C 1.586 178.379 176.870 -0.128 0.000 1.096 100 L CA 0.805 55.592 54.840 -0.089 0.000 0.779 100 L CB -0.049 41.959 42.059 -0.086 0.000 0.922 100 L HN 0.896 nan 8.230 nan 0.000 0.443 101 G N 0.241 108.849 108.800 -0.319 0.000 2.371 101 G HA2 -0.317 3.645 3.960 0.003 0.000 0.299 101 G HA3 -0.317 3.645 3.960 0.003 0.000 0.299 101 G C 0.973 175.792 174.900 -0.134 0.000 1.014 101 G CA 0.439 45.414 45.100 -0.207 0.000 1.097 101 G HN 0.478 nan 8.290 nan 0.000 0.512 102 A N -0.533 122.191 122.820 -0.161 0.000 1.969 102 A HA 0.182 4.504 4.320 0.003 0.000 0.218 102 A C 2.463 179.969 177.584 -0.130 0.000 1.169 102 A CA 1.652 53.611 52.037 -0.130 0.000 0.635 102 A CB -0.143 18.772 19.000 -0.141 0.000 0.810 102 A HN 0.802 nan 8.150 nan 0.000 0.445 103 L N -0.271 120.859 121.223 -0.155 0.000 2.141 103 L HA -0.113 4.229 4.340 0.003 0.000 0.209 103 L C 2.749 179.563 176.870 -0.093 0.000 1.094 103 L CA 1.725 56.479 54.840 -0.143 0.000 0.763 103 L CB -0.614 41.348 42.059 -0.161 0.000 0.908 103 L HN 0.640 nan 8.230 nan 0.000 0.437 104 T N -5.025 109.483 114.554 -0.076 0.000 3.037 104 T HA 0.085 4.436 4.350 0.003 0.000 0.251 104 T C 0.900 175.577 174.700 -0.039 0.000 1.079 104 T CA -0.084 61.986 62.100 -0.049 0.000 1.067 104 T CB 0.005 68.852 68.868 -0.035 0.000 0.948 104 T HN 0.105 nan 8.240 nan 0.000 0.496 105 N N 1.690 120.363 118.700 -0.045 0.000 2.898 105 N HA 0.341 5.083 4.740 0.003 0.000 0.245 105 N C 0.537 176.025 175.510 -0.036 0.000 1.185 105 N CA -0.208 52.822 53.050 -0.033 0.000 0.879 105 N CB 1.584 40.056 38.487 -0.025 0.000 1.157 105 N HN 0.273 nan 8.380 nan 0.000 0.503 106 R N 1.877 122.358 120.500 -0.033 0.000 2.090 106 R HA 0.029 4.370 4.340 0.003 0.000 0.228 106 R C -0.769 175.518 176.300 -0.022 0.000 1.110 106 R CA 1.222 57.303 56.100 -0.030 0.000 0.973 106 R CB -0.458 29.827 30.300 -0.026 0.000 0.869 106 R HN 0.237 nan 8.270 nan 0.000 0.440 107 P HA -0.202 nan 4.420 nan 0.000 0.215 107 P C 1.330 178.623 177.300 -0.011 0.000 1.157 107 P CA 1.053 64.146 63.100 -0.012 0.000 0.874 107 P CB -0.048 31.646 31.700 -0.009 0.000 0.790 108 V N -0.541 119.366 119.914 -0.012 0.000 2.594 108 V HA -0.166 3.956 4.120 0.003 0.000 0.253 108 V C 2.108 178.194 176.094 -0.014 0.000 1.069 108 V CA 1.625 63.919 62.300 -0.010 0.000 1.082 108 V CB -0.756 31.062 31.823 -0.008 0.000 0.680 108 V HN -0.096 nan 8.190 nan 0.000 0.469 109 V N -0.430 119.471 119.914 -0.021 0.000 2.453 109 V HA -0.186 3.936 4.120 0.003 0.000 0.247 109 V C 2.344 178.427 176.094 -0.019 0.000 1.048 109 V CA 2.112 64.397 62.300 -0.025 0.000 1.049 109 V CB -0.569 31.235 31.823 -0.033 0.000 0.672 109 V HN 0.575 nan 8.190 nan 0.000 0.457 110 E N 0.182 120.374 120.200 -0.015 0.000 2.150 110 E HA -0.106 4.246 4.350 0.003 0.000 0.193 110 E C 2.269 178.864 176.600 -0.008 0.000 0.985 110 E CA 1.189 57.583 56.400 -0.011 0.000 0.814 110 E CB -0.287 29.407 29.700 -0.009 0.000 0.752 110 E HN 0.591 nan 8.360 nan 0.000 0.466 111 A N 0.431 123.247 122.820 -0.007 0.000 1.929 111 A HA -0.101 4.220 4.320 0.003 0.000 0.216 111 A C 2.057 179.639 177.584 -0.003 0.000 1.176 111 A CA 0.813 52.848 52.037 -0.004 0.000 0.628 111 A CB -0.438 18.561 19.000 -0.002 0.000 0.816 111 A HN 0.175 nan 8.150 nan 0.000 0.444 112 L N -0.443 120.776 121.223 -0.006 0.000 2.201 112 L HA -0.115 4.226 4.340 0.003 0.000 0.212 112 L C 2.493 179.357 176.870 -0.011 0.000 1.105 112 L CA 1.505 56.341 54.840 -0.007 0.000 0.775 112 L CB -0.483 41.569 42.059 -0.012 0.000 0.913 112 L HN 0.357 nan 8.230 nan 0.000 0.440 113 T N -1.266 113.281 114.554 -0.012 0.000 2.978 113 T HA -0.099 4.253 4.350 0.003 0.000 0.262 113 T C 1.838 176.535 174.700 -0.006 0.000 1.063 113 T CA 0.708 62.801 62.100 -0.012 0.000 1.140 113 T CB 0.021 68.882 68.868 -0.012 0.000 0.886 113 T HN 0.221 nan 8.240 nan 0.000 0.470 114 K N 0.850 121.248 120.400 -0.004 0.000 2.280 114 K HA 0.064 4.386 4.320 0.003 0.000 0.202 114 K C 2.111 178.712 176.600 0.001 0.000 1.047 114 K CA 0.758 57.044 56.287 -0.001 0.000 0.942 114 K CB 0.046 32.545 32.500 -0.001 0.000 0.739 114 K HN 0.171 nan 8.250 nan 0.000 0.457 115 R N 0.333 120.834 120.500 0.001 0.000 2.334 115 R HA 0.110 4.452 4.340 0.003 0.000 0.216 115 R C -0.174 176.128 176.300 0.004 0.000 0.905 115 R CA 0.073 56.176 56.100 0.004 0.000 1.064 115 R CB 0.318 30.622 30.300 0.006 0.000 1.046 115 R HN 0.042 nan 8.270 nan 0.000 0.508 116 K N 0.448 120.848 120.400 0.001 0.000 3.160 116 K HA -0.185 4.137 4.320 0.003 0.000 0.280 116 K C -0.397 176.203 176.600 -0.000 0.000 1.154 116 K CA 0.627 56.914 56.287 0.000 0.000 0.822 116 K CB -1.640 30.863 32.500 0.005 0.000 1.239 116 K HN 0.254 nan 8.250 nan 0.000 0.489 117 I N 1.297 121.865 120.570 -0.003 0.000 2.575 117 I HA 0.001 4.172 4.170 0.003 0.000 0.285 117 I C 0.886 176.984 176.117 -0.033 0.000 1.085 117 I CA 0.126 61.424 61.300 -0.003 0.000 1.403 117 I CB 1.106 39.110 38.000 0.005 0.000 1.409 117 I HN -0.032 nan 8.210 nan 0.000 0.557 118 T N 6.314 120.842 114.554 -0.043 0.000 2.747 118 T HA 0.482 4.833 4.350 0.003 0.000 0.301 118 T C 0.062 174.626 174.700 -0.227 0.000 0.952 118 T CA -0.512 61.500 62.100 -0.147 0.000 0.983 118 T CB 0.611 69.406 68.868 -0.120 0.000 0.930 118 T HN 0.658 nan 8.240 nan 0.000 0.494 119 A N 3.710 126.370 122.820 -0.267 0.000 2.305 119 A HA 0.684 5.005 4.320 0.003 0.000 0.322 119 A C -1.125 176.250 177.584 -0.348 0.000 1.187 119 A CA -0.636 51.285 52.037 -0.193 0.000 0.825 119 A CB 0.428 19.375 19.000 -0.088 0.000 1.164 119 A HN 0.794 nan 8.150 nan 0.000 0.498 120 Y N 1.484 121.808 120.300 0.040 0.000 2.478 120 Y HA 0.477 5.028 4.550 0.003 0.000 0.329 120 Y C 0.740 176.579 175.900 -0.103 0.000 0.967 120 Y CA -0.537 57.557 58.100 -0.010 0.000 1.255 120 Y CB 1.496 39.967 38.460 0.018 0.000 1.103 120 Y HN 0.781 nan 8.280 nan 0.000 0.497 121 A N 4.055 126.885 122.820 0.016 0.000 2.475 121 A HA 0.145 4.466 4.320 0.003 0.000 0.293 121 A C 1.267 178.771 177.584 -0.132 0.000 1.252 121 A CA -0.322 51.669 52.037 -0.077 0.000 0.920 121 A CB -0.005 18.934 19.000 -0.102 0.000 1.125 121 A HN 0.918 nan 8.150 nan 0.000 0.528 122 M N 1.968 121.459 119.600 -0.181 0.000 2.460 122 M HA -0.088 4.394 4.480 0.003 0.000 0.263 122 M C 2.083 178.272 176.300 -0.184 0.000 1.071 122 M CA 1.507 56.645 55.300 -0.271 0.000 1.096 122 M CB -0.215 32.198 32.600 -0.312 0.000 1.408 122 M HN 0.846 nan 8.290 nan 0.000 0.463 123 E N -0.364 119.742 120.200 -0.157 0.000 2.358 123 E HA -0.113 4.239 4.350 0.003 0.000 0.195 123 E C 1.182 177.748 176.600 -0.056 0.000 1.010 123 E CA 0.843 57.191 56.400 -0.087 0.000 0.856 123 E CB -0.603 28.968 29.700 -0.214 0.000 0.795 123 E HN 0.540 nan 8.360 nan 0.000 0.504 124 L N 1.091 122.271 121.223 -0.072 0.000 2.645 124 L HA 0.228 4.570 4.340 0.003 0.000 0.234 124 L C 0.954 177.840 176.870 0.025 0.000 1.165 124 L CA -0.530 54.305 54.840 -0.007 0.000 0.944 124 L CB -0.436 41.633 42.059 0.018 0.000 1.149 124 L HN 0.059 nan 8.230 nan 0.000 0.446 125 M N 2.990 122.580 119.600 -0.016 0.000 2.303 125 M HA 0.150 4.631 4.480 0.003 0.000 0.350 125 M C -1.984 174.342 176.300 0.043 0.000 1.518 125 M CA -1.754 53.539 55.300 -0.011 0.000 1.070 125 M CB -0.018 32.544 32.600 -0.064 0.000 1.910 125 M HN -0.176 nan 8.290 nan 0.000 0.458 126 P HA 0.031 nan 4.420 nan 0.000 0.268 126 P C -0.961 176.368 177.300 0.049 0.000 1.205 126 P CA 0.074 63.215 63.100 0.069 0.000 0.771 126 P CB 0.327 32.065 31.700 0.064 0.000 0.858 127 R N 3.749 124.279 120.500 0.049 0.000 2.429 127 R HA 0.324 4.666 4.340 0.003 0.000 0.302 127 R C 0.378 176.678 176.300 0.001 0.000 1.268 127 R CA -0.099 56.004 56.100 0.004 0.000 1.090 127 R CB -1.162 29.115 30.300 -0.038 0.000 1.102 127 R HN 0.587 nan 8.270 nan 0.000 0.522 128 I N -2.373 118.198 120.570 0.002 0.000 2.894 128 I HA 0.339 4.511 4.170 0.003 0.000 0.302 128 I C 0.754 176.868 176.117 -0.004 0.000 1.188 128 I CA -0.891 60.409 61.300 0.001 0.000 1.014 128 I CB 2.315 40.322 38.000 0.012 0.000 1.242 128 I HN -0.048 nan 8.210 nan 0.000 0.430 129 S N 1.534 117.229 115.700 -0.007 0.000 2.399 129 S HA -0.105 4.367 4.470 0.003 0.000 0.231 129 S C 1.767 176.365 174.600 -0.003 0.000 1.022 129 S CA 0.987 59.181 58.200 -0.009 0.000 0.983 129 S CB -0.442 62.752 63.200 -0.010 0.000 0.803 129 S HN 0.676 nan 8.310 nan 0.000 0.480 130 R N 1.521 122.023 120.500 0.002 0.000 2.127 130 R HA -0.031 4.311 4.340 0.003 0.000 0.238 130 R C 1.291 177.600 176.300 0.016 0.000 1.134 130 R CA 1.484 57.588 56.100 0.008 0.000 0.975 130 R CB -0.355 29.951 30.300 0.010 0.000 0.865 130 R HN 0.384 nan 8.270 nan 0.000 0.447 131 A N 0.018 122.849 122.820 0.018 0.000 2.594 131 A HA 0.091 4.413 4.320 0.003 0.000 0.287 131 A C 1.274 178.860 177.584 0.003 0.000 1.227 131 A CA -0.329 51.724 52.037 0.027 0.000 0.952 131 A CB 0.462 19.491 19.000 0.047 0.000 1.161 131 A HN 0.214 nan 8.150 nan 0.000 0.524 132 Q N 0.891 120.687 119.800 -0.008 0.000 2.311 132 Q HA -0.091 4.251 4.340 0.003 0.000 0.203 132 Q C 1.896 177.878 176.000 -0.030 0.000 0.954 132 Q CA 2.061 57.851 55.803 -0.022 0.000 0.885 132 Q CB -0.438 28.286 28.738 -0.023 0.000 0.963 132 Q HN 0.637 nan 8.270 nan 0.000 0.471 133 S N -1.057 114.631 115.700 -0.020 0.000 2.481 133 S HA -0.034 4.437 4.470 0.003 0.000 0.231 133 S C 1.475 176.050 174.600 -0.043 0.000 0.996 133 S CA 0.702 58.887 58.200 -0.025 0.000 0.942 133 S CB -0.187 63.008 63.200 -0.009 0.000 0.768 133 S HN 0.454 nan 8.310 nan 0.000 0.520 134 M N 1.374 120.953 119.600 -0.036 0.000 2.419 134 M HA 0.332 4.814 4.480 0.003 0.000 0.252 134 M C -0.333 175.882 176.300 -0.142 0.000 1.143 134 M CA -0.085 55.180 55.300 -0.059 0.000 0.985 134 M CB 0.077 32.703 32.600 0.044 0.000 1.489 134 M HN 0.092 nan 8.290 nan 0.000 0.484 135 D N 1.475 121.800 120.400 -0.125 0.000 2.427 135 D HA 0.230 4.871 4.640 0.003 0.000 0.226 135 D C 0.960 177.166 176.300 -0.156 0.000 1.076 135 D CA -0.336 53.589 54.000 -0.124 0.000 0.849 135 D CB 0.815 41.575 40.800 -0.067 0.000 1.052 135 D HN 0.378 nan 8.370 nan 0.000 0.515 136 I N 0.771 121.208 120.570 -0.222 0.000 2.617 136 I HA -0.073 4.098 4.170 0.003 0.000 0.256 136 I C 1.153 177.237 176.117 -0.055 0.000 1.167 136 I CA 0.093 61.245 61.300 -0.247 0.000 1.469 136 I CB -0.122 37.582 38.000 -0.494 0.000 1.098 136 I HN 0.259 nan 8.210 nan 0.000 0.436 137 L N 1.333 122.553 121.223 -0.005 0.000 1.990 137 L HA -0.180 4.162 4.340 0.003 0.000 0.213 137 L C 2.805 179.686 176.870 0.019 0.000 1.072 137 L CA 1.794 56.661 54.840 0.044 0.000 0.755 137 L CB -1.525 40.578 42.059 0.074 0.000 0.889 137 L HN 0.303 nan 8.230 nan 0.000 0.432 138 S N -0.499 115.197 115.700 -0.008 0.000 2.345 138 S HA -0.162 4.310 4.470 0.003 0.000 0.220 138 S C 2.103 176.699 174.600 -0.006 0.000 1.031 138 S CA 1.471 59.664 58.200 -0.011 0.000 0.996 138 S CB -0.378 62.805 63.200 -0.028 0.000 0.882 138 S HN 0.667 nan 8.310 nan 0.000 0.445 139 S N 1.631 117.320 115.700 -0.018 0.000 2.383 139 S HA -0.163 4.309 4.470 0.003 0.000 0.229 139 S C 1.740 176.353 174.600 0.022 0.000 1.030 139 S CA 0.930 59.126 58.200 -0.007 0.000 1.002 139 S CB -0.444 62.741 63.200 -0.025 0.000 0.829 139 S HN 0.375 nan 8.310 nan 0.000 0.467 140 Q N 1.149 120.972 119.800 0.039 0.000 2.204 140 Q HA 0.246 4.588 4.340 0.003 0.000 0.198 140 Q C 2.496 178.521 176.000 0.042 0.000 0.946 140 Q CA 1.088 56.925 55.803 0.055 0.000 0.859 140 Q CB -0.887 27.899 28.738 0.081 0.000 0.946 140 Q HN 0.590 nan 8.270 nan 0.000 0.474 141 S N 1.863 117.586 115.700 0.037 0.000 2.368 141 S HA -0.146 4.326 4.470 0.003 0.000 0.225 141 S C 1.737 176.365 174.600 0.047 0.000 1.030 141 S CA 1.193 59.417 58.200 0.041 0.000 0.999 141 S CB -0.321 62.902 63.200 0.038 0.000 0.844 141 S HN 0.460 nan 8.310 nan 0.000 0.459 142 N N 1.278 120.001 118.700 0.038 0.000 2.069 142 N HA -0.119 4.622 4.740 0.003 0.000 0.191 142 N C 1.730 177.283 175.510 0.070 0.000 1.031 142 N CA 1.277 54.353 53.050 0.043 0.000 0.852 142 N CB -0.221 38.278 38.487 0.019 0.000 1.018 142 N HN 0.350 nan 8.380 nan 0.000 0.423 143 L N 0.645 121.905 121.223 0.062 0.000 2.141 143 L HA -0.087 4.255 4.340 0.003 0.000 0.209 143 L C 2.660 179.622 176.870 0.154 0.000 1.094 143 L CA 0.977 55.875 54.840 0.097 0.000 0.763 143 L CB -0.458 41.633 42.059 0.053 0.000 0.908 143 L HN 0.210 nan 8.230 nan 0.000 0.437 144 A N 0.297 123.177 122.820 0.099 0.000 1.969 144 A HA -0.091 4.231 4.320 0.003 0.000 0.218 144 A C 2.381 180.016 177.584 0.086 0.000 1.169 144 A CA 1.603 53.691 52.037 0.084 0.000 0.635 144 A CB -0.992 18.042 19.000 0.057 0.000 0.810 144 A HN 0.436 nan 8.150 nan 0.000 0.445 145 G N -1.592 107.265 108.800 0.095 0.000 2.403 145 G HA2 -0.202 3.759 3.960 0.003 0.000 0.216 145 G HA3 -0.202 3.759 3.960 0.003 0.000 0.216 145 G C 1.512 176.472 174.900 0.101 0.000 1.154 145 G CA 1.142 46.294 45.100 0.087 0.000 0.784 145 G HN 0.627 nan 8.290 nan 0.000 0.538 146 Y N 1.309 121.618 120.300 0.016 0.000 2.128 146 Y HA -0.076 4.475 4.550 0.002 0.000 0.284 146 Y C 2.890 178.792 175.900 0.005 0.000 1.154 146 Y CA 1.925 60.030 58.100 0.008 0.000 1.149 146 Y CB -0.157 38.303 38.460 0.000 0.000 0.976 146 Y HN -0.006 nan 8.280 nan 0.000 0.505 147 R N 0.984 121.453 120.500 -0.052 0.000 2.103 147 R HA -0.187 4.155 4.340 0.003 0.000 0.242 147 R C 2.450 178.667 176.300 -0.139 0.000 1.142 147 R CA 1.393 57.407 56.100 -0.143 0.000 0.960 147 R CB -1.299 29.021 30.300 0.033 0.000 0.858 147 R HN 0.577 nan 8.270 nan 0.000 0.439 148 A N 0.031 122.819 122.820 -0.053 0.000 1.917 148 A HA -0.147 4.175 4.320 0.003 0.000 0.219 148 A C 2.475 180.037 177.584 -0.036 0.000 1.182 148 A CA 1.903 53.929 52.037 -0.017 0.000 0.633 148 A CB -0.606 18.404 19.000 0.018 0.000 0.819 148 A HN 0.167 nan 8.150 nan 0.000 0.448 149 V N 0.492 120.352 119.914 -0.090 0.000 2.358 149 V HA -0.217 3.905 4.120 0.003 0.000 0.246 149 V C 2.427 178.380 176.094 -0.235 0.000 1.047 149 V CA 1.615 63.853 62.300 -0.103 0.000 1.035 149 V CB -0.648 31.105 31.823 -0.116 0.000 0.658 149 V HN 0.514 nan 8.190 nan 0.000 0.452 150 I N 0.399 120.754 120.570 -0.358 0.000 2.208 150 I HA -0.208 3.964 4.170 0.003 0.000 0.245 150 I C 2.260 178.308 176.117 -0.115 0.000 1.097 150 I CA 1.714 62.821 61.300 -0.322 0.000 1.363 150 I CB -1.250 36.487 38.000 -0.438 0.000 1.051 150 I HN 0.350 nan 8.210 nan 0.000 0.413 151 D N 0.767 121.131 120.400 -0.059 0.000 2.123 151 D HA -0.081 4.560 4.640 0.003 0.000 0.200 151 D C 2.285 178.670 176.300 0.143 0.000 0.976 151 D CA 1.445 55.485 54.000 0.067 0.000 0.831 151 D CB -0.408 40.444 40.800 0.087 0.000 0.974 151 D HN 0.350 nan 8.370 nan 0.000 0.469 152 G N 0.838 109.699 108.800 0.103 0.000 2.418 152 G HA2 -0.185 3.776 3.960 0.003 0.000 0.217 152 G HA3 -0.185 3.776 3.960 0.003 0.000 0.217 152 G C 1.707 176.780 174.900 0.290 0.000 1.158 152 G CA 1.145 46.346 45.100 0.169 0.000 0.771 152 G HN 0.379 nan 8.290 nan 0.000 0.545 153 A N -0.298 122.643 122.820 0.203 0.000 1.972 153 A HA -0.006 4.316 4.320 0.003 0.000 0.219 153 A C 2.177 179.902 177.584 0.236 0.000 1.169 153 A CA 1.622 53.782 52.037 0.205 0.000 0.635 153 A CB -0.569 18.232 19.000 -0.332 0.000 0.810 153 A HN 0.453 nan 8.150 nan 0.000 0.446 154 Y N 0.756 121.097 120.300 0.069 0.000 2.133 154 Y HA -0.141 4.411 4.550 0.003 0.000 0.287 154 Y C 2.244 178.208 175.900 0.106 0.000 1.134 154 Y CA 2.092 60.230 58.100 0.065 0.000 1.133 154 Y CB 0.034 38.518 38.460 0.040 0.000 0.987 154 Y HN 0.327 nan 8.280 nan 0.000 0.502 155 E N -0.464 119.873 120.200 0.228 0.000 2.358 155 E HA -0.101 4.251 4.350 0.003 0.000 0.195 155 E C 0.001 176.705 176.600 0.172 0.000 1.010 155 E CA 0.165 56.653 56.400 0.146 0.000 0.856 155 E CB -0.422 29.391 29.700 0.187 0.000 0.795 155 E HN 0.225 nan 8.360 nan 0.000 0.504 156 F N 1.267 121.249 119.950 0.053 0.000 2.429 156 F HA 0.299 4.827 4.527 0.002 0.000 0.348 156 F C 1.023 176.836 175.800 0.022 0.000 1.109 156 F CA -0.897 57.137 58.000 0.056 0.000 1.232 156 F CB 1.082 40.160 39.000 0.129 0.000 1.157 156 F HN -0.174 nan 8.300 nan 0.000 0.564 157 A N 6.695 129.193 122.820 -0.537 0.000 2.379 157 A HA 0.321 4.643 4.320 0.003 0.000 0.236 157 A C 0.635 177.842 177.584 -0.627 0.000 1.272 157 A CA -0.164 51.596 52.037 -0.461 0.000 0.886 157 A CB -0.313 18.519 19.000 -0.280 0.000 0.962 157 A HN 0.667 nan 8.150 nan 0.000 0.504 158 R N -1.222 118.621 120.500 -1.095 0.000 2.888 158 R HA 0.695 5.037 4.340 0.003 0.000 0.266 158 R C -0.584 175.624 176.300 -0.153 0.000 1.020 158 R CA -0.468 55.290 56.100 -0.571 0.000 0.963 158 R CB 1.646 31.638 30.300 -0.513 0.000 1.197 158 R HN 0.171 nan 8.270 nan 0.000 0.481 159 A N 0.910 123.744 122.820 0.023 0.000 2.331 159 A HA 0.318 4.640 4.320 0.003 0.000 0.283 159 A C 0.411 178.178 177.584 0.305 0.000 1.142 159 A CA -0.406 51.737 52.037 0.176 0.000 0.812 159 A CB 0.060 19.119 19.000 0.099 0.000 1.074 159 A HN 0.673 nan 8.150 nan 0.000 0.497 160 F N 2.029 122.056 119.950 0.130 0.000 2.091 160 F HA -0.038 4.490 4.527 0.002 0.000 0.299 160 F C -0.953 174.896 175.800 0.081 0.000 1.103 160 F CA 1.469 59.541 58.000 0.121 0.000 1.228 160 F CB -0.892 38.159 39.000 0.085 0.000 0.984 160 F HN 0.343 nan 8.300 nan 0.000 0.477 161 P HA 0.100 nan 4.420 nan 0.000 0.279 161 P C -0.325 177.028 177.300 0.087 0.000 1.252 161 P CA -0.526 62.656 63.100 0.137 0.000 0.811 161 P CB 0.820 32.591 31.700 0.118 0.000 1.035 162 M N 2.299 121.934 119.600 0.059 0.000 2.238 162 M HA 0.267 4.749 4.480 0.003 0.000 0.347 162 M C -0.704 175.619 176.300 0.038 0.000 1.173 162 M CA 0.833 56.157 55.300 0.040 0.000 1.147 162 M CB -0.112 32.505 32.600 0.029 0.000 1.547 162 M HN 0.231 nan 8.290 nan 0.000 0.455 163 M N 6.289 125.907 119.600 0.029 0.000 2.204 163 M HA 0.403 4.885 4.480 0.003 0.000 0.293 163 M C -1.532 174.778 176.300 0.016 0.000 0.994 163 M CA -0.299 55.016 55.300 0.024 0.000 0.925 163 M CB 2.211 34.826 32.600 0.024 0.000 1.577 163 M HN 0.688 nan 8.290 nan 0.000 0.439 164 M N 3.190 122.799 119.600 0.015 0.000 2.088 164 M HA 0.469 4.951 4.480 0.003 0.000 0.346 164 M C 0.024 176.330 176.300 0.009 0.000 1.111 164 M CA -0.429 54.877 55.300 0.011 0.000 1.017 164 M CB 1.441 34.048 32.600 0.011 0.000 1.568 164 M HN 0.744 nan 8.290 nan 0.000 0.445 165 T N -0.598 113.960 114.554 0.007 0.000 2.864 165 T HA 0.716 5.068 4.350 0.003 0.000 0.289 165 T C 0.811 175.513 174.700 0.004 0.000 1.082 165 T CA -0.415 61.688 62.100 0.005 0.000 1.009 165 T CB 1.668 70.538 68.868 0.004 0.000 1.234 165 T HN 0.567 nan 8.240 nan 0.000 0.526 166 A N 0.337 123.158 122.820 0.003 0.000 1.969 166 A HA 0.359 4.680 4.320 0.003 0.000 0.218 166 A C 2.374 179.958 177.584 0.001 0.000 1.169 166 A CA 1.593 53.631 52.037 0.002 0.000 0.635 166 A CB -1.345 17.656 19.000 0.002 0.000 0.810 166 A HN 1.330 nan 8.150 nan 0.000 0.445 167 A N -1.703 121.116 122.820 -0.000 0.000 2.208 167 A HA 0.486 4.808 4.320 0.003 0.000 0.209 167 A C 1.250 178.833 177.584 -0.002 0.000 1.161 167 A CA 1.329 53.365 52.037 -0.002 0.000 0.782 167 A CB -0.689 18.309 19.000 -0.003 0.000 0.816 167 A HN 1.934 nan 8.150 nan 0.000 0.477 168 G N -2.492 106.308 108.800 -0.000 0.000 2.334 168 G HA2 0.267 4.228 3.960 0.003 0.000 0.315 168 G HA3 0.267 4.228 3.960 0.003 0.000 0.315 168 G C -0.631 174.270 174.900 0.001 0.000 1.284 168 G CA -0.304 44.796 45.100 -0.000 0.000 0.985 168 G HN 0.386 nan 8.290 nan 0.000 0.504 169 T N 0.276 114.831 114.554 0.002 0.000 2.855 169 T HA 0.679 5.031 4.350 0.003 0.000 0.281 169 T C 0.233 174.935 174.700 0.003 0.000 1.007 169 T CA 0.173 62.276 62.100 0.004 0.000 1.009 169 T CB 1.425 70.296 68.868 0.005 0.000 0.983 169 T HN 1.684 nan 8.240 nan 0.000 0.455 170 V N 1.885 121.802 119.914 0.006 0.000 2.555 170 V HA 0.742 4.864 4.120 0.003 0.000 0.302 170 V C -2.604 173.498 176.094 0.014 0.000 1.038 170 V CA -2.785 59.518 62.300 0.006 0.000 0.887 170 V CB 1.226 33.050 31.823 0.001 0.000 0.991 170 V HN 0.615 nan 8.190 nan 0.000 0.434 171 P HA 0.392 nan 4.420 nan 0.000 0.274 171 P C -2.701 174.614 177.300 0.025 0.000 1.246 171 P CA -1.510 61.600 63.100 0.016 0.000 0.795 171 P CB 0.158 31.866 31.700 0.012 0.000 1.006 172 P HA 0.155 nan 4.420 nan 0.000 0.274 172 P C -0.442 176.848 177.300 -0.017 0.000 1.246 172 P CA -0.205 62.903 63.100 0.012 0.000 0.795 172 P CB 0.381 32.082 31.700 0.001 0.000 1.006 173 A N 2.384 125.155 122.820 -0.083 0.000 2.332 173 A HA 0.354 4.676 4.320 0.003 0.000 0.258 173 A C 0.241 177.665 177.584 -0.267 0.000 1.087 173 A CA -0.426 51.489 52.037 -0.203 0.000 0.802 173 A CB 0.022 18.714 19.000 -0.513 0.000 1.042 173 A HN 0.478 nan 8.150 nan 0.000 0.489 174 R N 0.778 121.116 120.500 -0.270 0.000 2.337 174 R HA 0.489 4.831 4.340 0.003 0.000 0.319 174 R C -1.473 174.671 176.300 -0.260 0.000 0.954 174 R CA -0.507 55.465 56.100 -0.214 0.000 0.840 174 R CB 1.696 31.915 30.300 -0.134 0.000 1.164 174 R HN 0.430 nan 8.270 nan 0.000 0.472 175 V N 4.861 124.638 119.914 -0.228 0.000 2.472 175 V HA 0.379 4.501 4.120 0.003 0.000 0.290 175 V C -0.079 175.930 176.094 -0.140 0.000 1.037 175 V CA -0.728 61.460 62.300 -0.187 0.000 0.908 175 V CB 1.860 33.604 31.823 -0.131 0.000 0.985 175 V HN 0.608 nan 8.190 nan 0.000 0.454 176 L N 5.299 126.442 121.223 -0.132 0.000 2.342 176 L HA 0.563 4.905 4.340 0.003 0.000 0.276 176 L C -0.979 175.772 176.870 -0.198 0.000 0.997 176 L CA -0.531 54.185 54.840 -0.207 0.000 0.838 176 L CB 1.822 43.743 42.059 -0.230 0.000 1.224 176 L HN 0.437 nan 8.230 nan 0.000 0.416 177 V N 4.975 124.755 119.914 -0.223 0.000 2.333 177 V HA 0.310 4.432 4.120 0.003 0.000 0.274 177 V C -0.267 175.703 176.094 -0.207 0.000 1.028 177 V CA -0.322 61.914 62.300 -0.106 0.000 0.851 177 V CB 0.967 32.774 31.823 -0.027 0.000 1.000 177 V HN 0.409 nan 8.190 nan 0.000 0.456 178 F N 2.850 122.804 119.950 0.005 0.000 2.411 178 F HA 0.678 5.207 4.527 0.004 0.000 0.350 178 F C 0.975 176.796 175.800 0.035 0.000 1.114 178 F CA 0.085 58.093 58.000 0.015 0.000 1.135 178 F CB 1.399 40.403 39.000 0.005 0.000 1.120 178 F HN 0.756 nan 8.300 nan 0.000 0.495 179 G N 2.254 111.173 108.800 0.198 0.000 3.439 179 G HA2 -0.003 3.958 3.960 0.003 0.000 0.684 179 G HA3 -0.003 3.958 3.960 0.003 0.000 0.684 179 G C -1.185 173.781 174.900 0.110 0.000 1.005 179 G CA -1.037 44.152 45.100 0.148 0.000 0.837 179 G HN 0.666 nan 8.290 nan 0.000 0.470 180 V N 3.868 123.844 119.914 0.103 0.000 2.294 180 V HA 0.651 4.772 4.120 0.003 0.000 0.258 180 V C 1.347 177.472 176.094 0.050 0.000 1.080 180 V CA 0.446 62.794 62.300 0.080 0.000 1.128 180 V CB 0.258 32.141 31.823 0.101 0.000 1.323 180 V HN 1.247 nan 8.190 nan 0.000 0.498 181 G N 0.742 109.569 108.800 0.045 0.000 2.630 181 G HA2 0.376 4.338 3.960 0.003 0.000 0.223 181 G HA3 0.376 4.338 3.960 0.003 0.000 0.223 181 G C 1.111 176.019 174.900 0.014 0.000 1.434 181 G CA 0.075 45.186 45.100 0.018 0.000 1.057 181 G HN 0.114 nan 8.290 nan 0.000 0.570 182 V N 1.067 120.984 119.914 0.005 0.000 2.295 182 V HA -0.160 3.961 4.120 0.003 0.000 0.246 182 V C 3.314 179.426 176.094 0.029 0.000 1.049 182 V CA 2.622 64.927 62.300 0.009 0.000 1.024 182 V CB -1.081 30.742 31.823 0.001 0.000 0.648 182 V HN 0.735 nan 8.190 nan 0.000 0.447 183 A N 0.538 123.382 122.820 0.040 0.000 1.858 183 A HA -0.091 4.231 4.320 0.003 0.000 0.216 183 A C 2.439 180.057 177.584 0.057 0.000 1.190 183 A CA 1.979 54.048 52.037 0.053 0.000 0.617 183 A CB -1.360 17.673 19.000 0.056 0.000 0.827 183 A HN 0.531 nan 8.150 nan 0.000 0.443 184 G N -0.510 108.324 108.800 0.057 0.000 2.432 184 G HA2 -0.115 3.846 3.960 0.003 0.000 0.219 184 G HA3 -0.115 3.846 3.960 0.003 0.000 0.219 184 G C 1.535 176.466 174.900 0.053 0.000 1.135 184 G CA 0.986 46.121 45.100 0.059 0.000 0.767 184 G HN 0.421 nan 8.290 nan 0.000 0.550 185 L N -0.529 120.721 121.223 0.045 0.000 2.109 185 L HA -0.033 4.308 4.340 0.003 0.000 0.207 185 L C 2.868 179.766 176.870 0.047 0.000 1.086 185 L CA 1.097 55.960 54.840 0.039 0.000 0.760 185 L CB -0.168 41.905 42.059 0.024 0.000 0.910 185 L HN 0.223 nan 8.230 nan 0.000 0.437 186 Q N -0.119 119.714 119.800 0.055 0.000 2.311 186 Q HA -0.045 4.296 4.340 0.003 0.000 0.203 186 Q C 2.052 178.108 176.000 0.092 0.000 0.954 186 Q CA 1.358 57.206 55.803 0.075 0.000 0.885 186 Q CB 0.011 28.799 28.738 0.084 0.000 0.963 186 Q HN 0.423 nan 8.270 nan 0.000 0.471 187 A N 0.022 122.888 122.820 0.077 0.000 1.897 187 A HA -0.083 4.239 4.320 0.003 0.000 0.215 187 A C 2.009 179.637 177.584 0.072 0.000 1.181 187 A CA 1.164 53.243 52.037 0.071 0.000 0.620 187 A CB -0.587 18.450 19.000 0.061 0.000 0.821 187 A HN 0.430 nan 8.150 nan 0.000 0.443 188 I N -0.043 120.563 120.570 0.061 0.000 2.264 188 I HA -0.307 3.865 4.170 0.003 0.000 0.248 188 I C 2.910 179.065 176.117 0.065 0.000 1.111 188 I CA 1.072 62.406 61.300 0.056 0.000 1.382 188 I CB -0.238 37.789 38.000 0.044 0.000 1.060 188 I HN 0.368 nan 8.210 nan 0.000 0.418 189 A N 0.175 123.035 122.820 0.066 0.000 1.873 189 A HA -0.169 4.153 4.320 0.003 0.000 0.215 189 A C 2.388 180.024 177.584 0.085 0.000 1.186 189 A CA 2.288 54.366 52.037 0.068 0.000 0.616 189 A CB -1.009 18.029 19.000 0.063 0.000 0.823 189 A HN 0.363 nan 8.150 nan 0.000 0.442 190 T N 0.207 114.821 114.554 0.100 0.000 2.857 190 T HA 0.079 4.431 4.350 0.003 0.000 0.266 190 T C 2.189 176.940 174.700 0.085 0.000 1.048 190 T CA 1.315 63.475 62.100 0.100 0.000 1.139 190 T CB -0.344 68.585 68.868 0.101 0.000 0.874 190 T HN 0.554 nan 8.240 nan 0.000 0.455 191 A N 1.561 124.462 122.820 0.135 0.000 1.898 191 A HA -0.041 4.281 4.320 0.003 0.000 0.216 191 A C 2.297 180.020 177.584 0.232 0.000 1.181 191 A CA 1.191 53.397 52.037 0.282 0.000 0.620 191 A CB -0.343 18.823 19.000 0.277 0.000 0.819 191 A HN 0.230 nan 8.150 nan 0.000 0.442 192 K N -0.033 120.447 120.400 0.134 0.000 2.155 192 K HA -0.118 4.204 4.320 0.003 0.000 0.203 192 K C 2.232 178.890 176.600 0.097 0.000 1.052 192 K CA 1.288 57.635 56.287 0.099 0.000 0.948 192 K CB -0.136 32.404 32.500 0.065 0.000 0.728 192 K HN 0.711 nan 8.250 nan 0.000 0.448 193 R N 0.134 120.690 120.500 0.093 0.000 2.193 193 R HA 0.001 4.343 4.340 0.003 0.000 0.213 193 R C 1.803 178.156 176.300 0.087 0.000 1.055 193 R CA 0.649 56.795 56.100 0.077 0.000 0.995 193 R CB -0.338 30.001 30.300 0.066 0.000 0.893 193 R HN 0.075 nan 8.270 nan 0.000 0.459 194 L N 0.750 122.044 121.223 0.119 0.000 2.599 194 L HA 0.209 4.550 4.340 0.003 0.000 0.230 194 L C 0.788 177.790 176.870 0.221 0.000 1.141 194 L CA 0.796 55.720 54.840 0.140 0.000 0.877 194 L CB 0.321 42.413 42.059 0.055 0.000 1.009 194 L HN 0.688 nan 8.230 nan 0.000 0.447 195 G N -0.587 108.321 108.800 0.179 0.000 2.144 195 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 195 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 195 G C 0.290 175.254 174.900 0.107 0.000 0.988 195 G CA -0.063 45.115 45.100 0.129 0.000 0.659 195 G HN 0.470 nan 8.290 nan 0.000 0.522 196 A N -0.275 122.618 122.820 0.122 0.000 2.322 196 A HA 0.750 5.071 4.320 0.003 0.000 0.269 196 A C 0.668 178.237 177.584 -0.025 0.000 1.094 196 A CA 0.066 52.086 52.037 -0.028 0.000 0.807 196 A CB 1.070 19.953 19.000 -0.196 0.000 1.047 196 A HN 1.175 nan 8.150 nan 0.000 0.487 197 V N 2.232 122.108 119.914 -0.063 0.000 2.470 197 V HA 0.254 4.376 4.120 0.003 0.000 0.276 197 V C -0.133 175.921 176.094 -0.067 0.000 1.040 197 V CA -0.061 62.210 62.300 -0.049 0.000 1.008 197 V CB 0.778 32.571 31.823 -0.051 0.000 0.990 197 V HN 0.519 nan 8.190 nan 0.000 0.477 198 V N 6.776 126.666 119.914 -0.040 0.000 2.326 198 V HA 0.422 4.544 4.120 0.003 0.000 0.281 198 V C 0.088 176.154 176.094 -0.047 0.000 1.015 198 V CA -0.503 61.771 62.300 -0.043 0.000 0.823 198 V CB 1.216 33.035 31.823 -0.006 0.000 1.009 198 V HN 0.785 nan 8.190 nan 0.000 0.436 199 M N 3.723 123.272 119.600 -0.085 0.000 2.291 199 M HA 0.836 5.318 4.480 0.003 0.000 0.324 199 M C 0.093 176.306 176.300 -0.145 0.000 1.148 199 M CA 0.202 55.436 55.300 -0.110 0.000 1.104 199 M CB 1.644 34.155 32.600 -0.149 0.000 1.483 199 M HN 0.840 nan 8.290 nan 0.000 0.467 200 A N 0.500 123.224 122.820 -0.160 0.000 2.612 200 A HA 0.804 5.126 4.320 0.003 0.000 0.293 200 A C -1.068 176.334 177.584 -0.304 0.000 1.075 200 A CA -0.588 51.337 52.037 -0.187 0.000 0.680 200 A CB 1.655 20.649 19.000 -0.010 0.000 1.279 200 A HN 0.646 nan 8.150 nan 0.000 0.411 201 T N -0.256 114.109 114.554 -0.315 0.000 2.894 201 T HA 0.657 5.009 4.350 0.003 0.000 0.309 201 T C -2.063 172.637 174.700 0.001 0.000 1.208 201 T CA -0.218 61.633 62.100 -0.415 0.000 1.016 201 T CB 1.826 70.424 68.868 -0.450 0.000 1.192 201 T HN 0.894 nan 8.240 nan 0.000 0.491 202 D N -0.121 120.378 120.400 0.164 0.000 2.692 202 D HA 0.348 4.990 4.640 0.003 0.000 0.303 202 D C 0.640 177.124 176.300 0.308 0.000 1.278 202 D CA -0.080 54.087 54.000 0.279 0.000 0.852 202 D CB 1.714 42.698 40.800 0.307 0.000 1.375 202 D HN 0.448 nan 8.370 nan 0.000 0.453 203 V N -1.217 118.819 119.914 0.202 0.000 3.578 203 V HA 0.491 4.612 4.120 0.003 0.000 0.290 203 V C 0.511 176.643 176.094 0.064 0.000 1.376 203 V CA 0.068 62.432 62.300 0.107 0.000 1.083 203 V CB -0.210 31.543 31.823 -0.118 0.000 0.911 203 V HN 0.236 nan 8.190 nan 0.000 0.433 204 R N 0.473 121.026 120.500 0.090 0.000 2.407 204 R HA 0.746 5.087 4.340 0.003 0.000 0.303 204 R C 1.231 177.548 176.300 0.028 0.000 0.981 204 R CA 0.164 56.287 56.100 0.038 0.000 0.905 204 R CB 1.857 32.167 30.300 0.017 0.000 1.099 204 R HN 0.227 nan 8.270 nan 0.000 0.459 205 A N 2.704 125.527 122.820 0.006 0.000 1.877 205 A HA -0.160 4.162 4.320 0.003 0.000 0.216 205 A C 1.926 179.454 177.584 -0.094 0.000 1.186 205 A CA 1.914 53.938 52.037 -0.022 0.000 0.620 205 A CB -0.494 18.501 19.000 -0.009 0.000 0.822 205 A HN 0.801 nan 8.150 nan 0.000 0.443 206 A N -1.263 121.511 122.820 -0.077 0.000 2.248 206 A HA 0.119 4.441 4.320 0.003 0.000 0.210 206 A C 1.927 179.428 177.584 -0.137 0.000 1.174 206 A CA 1.620 53.599 52.037 -0.097 0.000 0.750 206 A CB -0.840 18.122 19.000 -0.064 0.000 0.780 206 A HN 0.422 nan 8.150 nan 0.000 0.478 207 T N -0.543 113.905 114.554 -0.178 0.000 2.894 207 T HA -0.052 4.300 4.350 0.003 0.000 0.258 207 T C 1.948 176.376 174.700 -0.452 0.000 1.043 207 T CA 1.321 63.295 62.100 -0.210 0.000 1.141 207 T CB -0.080 68.739 68.868 -0.082 0.000 0.873 207 T HN 0.656 nan 8.240 nan 0.000 0.449 208 K N 1.329 121.206 120.400 -0.870 0.000 2.059 208 K HA -0.232 4.090 4.320 0.003 0.000 0.212 208 K C 2.246 178.554 176.600 -0.487 0.000 1.050 208 K CA 1.859 57.401 56.287 -1.243 0.000 0.927 208 K CB -0.104 31.772 32.500 -1.040 0.000 0.714 208 K HN 0.377 nan 8.250 nan 0.000 0.447 209 E N 0.209 120.227 120.200 -0.302 0.000 2.051 209 E HA -0.245 4.107 4.350 0.003 0.000 0.192 209 E C 2.133 178.660 176.600 -0.120 0.000 0.991 209 E CA 1.503 57.807 56.400 -0.161 0.000 0.799 209 E CB 0.053 29.681 29.700 -0.119 0.000 0.748 209 E HN 0.438 nan 8.360 nan 0.000 0.449 210 Q N -0.195 119.530 119.800 -0.126 0.000 2.124 210 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 210 Q C 2.308 178.280 176.000 -0.046 0.000 0.977 210 Q CA 1.550 57.309 55.803 -0.074 0.000 0.850 210 Q CB 0.084 28.782 28.738 -0.065 0.000 0.901 210 Q HN 0.214 nan 8.270 nan 0.000 0.429 211 V N 1.178 121.060 119.914 -0.053 0.000 2.358 211 V HA -0.250 3.871 4.120 0.003 0.000 0.246 211 V C 1.818 177.920 176.094 0.014 0.000 1.047 211 V CA 1.951 64.260 62.300 0.016 0.000 1.035 211 V CB -0.439 31.451 31.823 0.111 0.000 0.658 211 V HN 0.358 nan 8.190 nan 0.000 0.452 212 E N 0.680 120.873 120.200 -0.012 0.000 2.150 212 E HA -0.170 4.182 4.350 0.003 0.000 0.193 212 E C 2.286 178.883 176.600 -0.005 0.000 0.985 212 E CA 1.434 57.833 56.400 -0.002 0.000 0.814 212 E CB -0.225 29.464 29.700 -0.017 0.000 0.752 212 E HN 0.750 nan 8.360 nan 0.000 0.466 213 S N 0.426 116.117 115.700 -0.016 0.000 2.447 213 S HA -0.061 4.411 4.470 0.003 0.000 0.233 213 S C 1.844 176.444 174.600 -0.000 0.000 1.006 213 S CA 0.604 58.797 58.200 -0.011 0.000 0.957 213 S CB -0.124 63.065 63.200 -0.019 0.000 0.773 213 S HN 0.174 nan 8.310 nan 0.000 0.507 214 L N 0.416 121.643 121.223 0.007 0.000 2.477 214 L HA 0.375 4.717 4.340 0.003 0.000 0.220 214 L C 1.764 178.646 176.870 0.021 0.000 1.106 214 L CA 0.489 55.339 54.840 0.016 0.000 0.851 214 L CB -0.069 42.004 42.059 0.023 0.000 0.994 214 L HN 0.593 nan 8.230 nan 0.000 0.462 215 G N -0.251 108.560 108.800 0.019 0.000 2.143 215 G HA2 -0.146 3.816 3.960 0.003 0.000 0.175 215 G HA3 -0.146 3.816 3.960 0.003 0.000 0.175 215 G C 0.286 175.200 174.900 0.023 0.000 1.004 215 G CA -0.366 44.746 45.100 0.020 0.000 0.671 215 G HN 0.457 nan 8.290 nan 0.000 0.512 216 G N -0.460 108.357 108.800 0.028 0.000 2.471 216 G HA2 0.648 4.610 3.960 0.003 0.000 0.332 216 G HA3 0.648 4.610 3.960 0.003 0.000 0.332 216 G C -0.269 174.657 174.900 0.044 0.000 1.176 216 G CA -0.764 44.353 45.100 0.029 0.000 0.949 216 G HN 0.293 nan 8.290 nan 0.000 0.488 217 K N -0.254 120.168 120.400 0.037 0.000 2.110 217 K HA 0.393 4.715 4.320 0.003 0.000 0.263 217 K C -1.359 175.302 176.600 0.102 0.000 0.975 217 K CA -0.458 55.864 56.287 0.059 0.000 0.895 217 K CB 2.061 34.573 32.500 0.020 0.000 1.060 217 K HN 0.335 nan 8.250 nan 0.000 0.448 218 F N 2.588 122.516 119.950 -0.037 0.000 2.425 218 F HA 0.411 4.939 4.527 0.002 0.000 0.331 218 F C -0.327 175.448 175.800 -0.041 0.000 1.085 218 F CA -0.960 57.016 58.000 -0.040 0.000 1.028 218 F CB 0.765 39.751 39.000 -0.023 0.000 1.177 218 F HN 0.320 nan 8.300 nan 0.000 0.487 219 I N 5.239 125.356 120.570 -0.756 0.000 2.337 219 I HA 0.176 4.348 4.170 0.003 0.000 0.285 219 I C -0.046 175.671 176.117 -0.665 0.000 1.041 219 I CA -0.515 60.467 61.300 -0.530 0.000 1.199 219 I CB 0.873 38.628 38.000 -0.409 0.000 1.370 219 I HN 0.620 nan 8.210 nan 0.000 0.470 220 T N 2.553 116.954 114.554 -0.255 0.000 2.813 220 T HA 0.382 4.734 4.350 0.003 0.000 0.297 220 T C 0.940 175.603 174.700 -0.062 0.000 1.036 220 T CA -0.409 61.672 62.100 -0.032 0.000 1.044 220 T CB 1.914 70.862 68.868 0.132 0.000 0.993 220 T HN 0.403 nan 8.240 nan 0.000 0.535 221 V N -2.832 117.089 119.914 0.011 0.000 3.359 221 V HA 0.455 4.577 4.120 0.003 0.000 0.204 221 V C -0.077 176.003 176.094 -0.024 0.000 1.410 221 V CA 0.125 62.384 62.300 -0.068 0.000 1.303 221 V CB 0.018 31.732 31.823 -0.181 0.000 1.198 221 V HN 0.842 nan 8.190 nan 0.000 0.531 222 D N 1.559 122.031 120.400 0.120 0.000 2.668 222 D HA 0.212 4.854 4.640 0.003 0.000 0.247 222 D C 0.027 176.441 176.300 0.190 0.000 1.268 222 D CA 0.445 54.540 54.000 0.159 0.000 0.842 222 D CB 1.058 42.003 40.800 0.241 0.000 1.399 222 D HN 0.590 nan 8.370 nan 0.000 0.530 223 D N 0.466 120.949 120.400 0.138 0.000 2.354 223 D HA -0.181 4.461 4.640 0.003 0.000 0.216 223 D C 0.615 176.970 176.300 0.091 0.000 0.970 223 D CA 0.701 54.772 54.000 0.119 0.000 0.905 223 D CB 0.258 41.114 40.800 0.094 0.000 0.903 223 D HN 0.140 nan 8.370 nan 0.000 0.508 224 E N -0.590 119.664 120.200 0.090 0.000 2.373 224 E HA 0.568 4.920 4.350 0.003 0.000 0.233 224 E C -0.035 176.621 176.600 0.093 0.000 1.035 224 E CA -0.145 56.300 56.400 0.074 0.000 0.930 224 E CB 0.133 29.867 29.700 0.057 0.000 1.278 224 E HN 0.213 nan 8.360 nan 0.000 0.452 225 A N 3.594 126.469 122.820 0.092 0.000 2.836 225 A HA -0.075 4.247 4.320 0.003 0.000 0.206 225 A C 1.283 178.888 177.584 0.035 0.000 2.193 225 A CA 0.344 52.432 52.037 0.085 0.000 1.435 225 A CB -0.879 18.232 19.000 0.185 0.000 0.911 225 A HN 0.392 nan 8.150 nan 0.000 0.430 226 M N 0.955 120.602 119.600 0.078 0.000 2.460 226 M HA -0.041 4.440 4.480 0.003 0.000 0.263 226 M C 1.695 178.010 176.300 0.025 0.000 1.071 226 M CA 1.212 56.542 55.300 0.049 0.000 1.096 226 M CB -0.384 32.287 32.600 0.117 0.000 1.408 226 M HN 0.422 nan 8.290 nan 0.000 0.463 227 K N 0.251 120.668 120.400 0.029 0.000 2.057 227 K HA -0.111 4.210 4.320 0.003 0.000 0.207 227 K C 1.532 178.135 176.600 0.005 0.000 1.049 227 K CA 1.849 58.145 56.287 0.016 0.000 0.931 227 K CB -0.432 32.080 32.500 0.021 0.000 0.714 227 K HN 0.410 nan 8.250 nan 0.000 0.440 228 T N -2.515 112.040 114.554 0.001 0.000 3.258 228 T HA 0.476 4.827 4.350 0.003 0.000 0.263 228 T C 0.957 175.645 174.700 -0.020 0.000 0.983 228 T CA -0.104 61.993 62.100 -0.006 0.000 0.907 228 T CB 0.862 69.729 68.868 -0.002 0.000 1.096 228 T HN 0.089 nan 8.240 nan 0.000 0.556 229 A N 0.725 123.529 122.820 -0.026 0.000 2.115 229 A HA 0.324 4.645 4.320 0.003 0.000 0.211 229 A C 1.017 178.590 177.584 -0.018 0.000 1.169 229 A CA -0.034 51.975 52.037 -0.046 0.000 0.787 229 A CB 0.043 19.001 19.000 -0.069 0.000 0.858 229 A HN 0.594 nan 8.150 nan 0.000 0.474 230 E N 0.182 120.379 120.200 -0.005 0.000 2.374 230 E HA 0.378 4.730 4.350 0.003 0.000 0.260 230 E C 0.518 177.131 176.600 0.021 0.000 1.101 230 E CA 0.431 56.836 56.400 0.009 0.000 0.907 230 E CB 0.826 30.525 29.700 -0.001 0.000 1.014 230 E HN 0.531 nan 8.360 nan 0.000 0.427 231 T N -2.266 112.315 114.554 0.045 0.000 2.555 231 T HA 0.541 4.893 4.350 0.003 0.000 0.234 231 T C 1.140 175.878 174.700 0.063 0.000 0.837 231 T CA 0.010 62.145 62.100 0.057 0.000 1.163 231 T CB 0.264 69.182 68.868 0.083 0.000 1.556 231 T HN 0.360 nan 8.240 nan 0.000 0.520 232 A N 0.703 123.574 122.820 0.084 0.000 1.834 232 A HA 0.269 4.591 4.320 0.003 0.000 0.216 232 A C 2.102 179.730 177.584 0.073 0.000 1.203 232 A CA 1.845 53.928 52.037 0.076 0.000 0.621 232 A CB -1.655 17.397 19.000 0.086 0.000 0.841 232 A HN 1.292 nan 8.150 nan 0.000 0.446 233 G N -2.572 106.304 108.800 0.127 0.000 3.702 233 G HA2 0.446 4.407 3.960 0.003 0.000 0.288 233 G HA3 0.446 4.407 3.960 0.003 0.000 0.288 233 G C 0.981 175.802 174.900 -0.132 0.000 1.193 233 G CA 0.531 45.652 45.100 0.035 0.000 0.952 233 G HN 1.755 nan 8.290 nan 0.000 0.544 234 G N -0.826 107.932 108.800 -0.069 0.000 2.179 234 G HA2 -0.324 3.638 3.960 0.003 0.000 0.260 234 G HA3 -0.324 3.638 3.960 0.003 0.000 0.260 234 G C 0.397 175.219 174.900 -0.129 0.000 0.977 234 G CA 0.139 45.168 45.100 -0.119 0.000 0.641 234 G HN 0.482 nan 8.290 nan 0.000 0.533 235 Y N 0.974 121.274 120.300 0.000 0.000 2.385 235 Y HA 0.448 4.999 4.550 0.003 0.000 0.346 235 Y C 1.129 177.026 175.900 -0.006 0.000 1.270 235 Y CA 0.371 58.471 58.100 0.001 0.000 1.472 235 Y CB 0.627 39.087 38.460 0.001 0.000 1.354 235 Y HN 0.436 nan 8.280 nan 0.000 0.611 236 A N 2.319 125.247 122.820 0.180 0.000 2.282 236 A HA 0.506 4.828 4.320 0.003 0.000 0.319 236 A C -0.352 177.261 177.584 0.049 0.000 1.121 236 A CA -0.941 51.142 52.037 0.077 0.000 0.836 236 A CB 0.641 19.672 19.000 0.052 0.000 1.146 236 A HN 0.770 nan 8.150 nan 0.000 0.494 237 K N 0.359 120.758 120.400 -0.001 0.000 2.209 237 K HA 0.338 4.660 4.320 0.003 0.000 0.238 237 K C -0.329 176.247 176.600 -0.039 0.000 1.028 237 K CA -0.454 55.820 56.287 -0.021 0.000 0.935 237 K CB 0.651 33.128 32.500 -0.037 0.000 1.162 237 K HN 0.776 nan 8.250 nan 0.000 0.485 238 E N 0.439 120.617 120.200 -0.036 0.000 2.373 238 E HA 0.056 4.407 4.350 0.003 0.000 0.263 238 E C -0.063 176.499 176.600 -0.064 0.000 1.073 238 E CA 0.065 56.443 56.400 -0.038 0.000 0.894 238 E CB 0.708 30.396 29.700 -0.020 0.000 1.008 238 E HN 0.273 nan 8.360 nan 0.000 0.420 239 M N 1.404 120.966 119.600 -0.064 0.000 2.414 239 M HA 0.228 4.710 4.480 0.003 0.000 0.357 239 M C 0.144 176.459 176.300 0.025 0.000 1.059 239 M CA 0.433 55.678 55.300 -0.091 0.000 0.959 239 M CB 1.041 33.465 32.600 -0.292 0.000 1.522 239 M HN 0.733 nan 8.290 nan 0.000 0.551 240 G N 0.447 109.265 108.800 0.030 0.000 2.562 240 G HA2 -0.248 3.713 3.960 0.003 0.000 0.250 240 G HA3 -0.248 3.713 3.960 0.003 0.000 0.250 240 G C 0.288 175.231 174.900 0.072 0.000 1.269 240 G CA 0.111 45.239 45.100 0.048 0.000 0.919 240 G HN 0.363 nan 8.290 nan 0.000 0.574 241 E N -0.431 119.809 120.200 0.067 0.000 2.562 241 E HA 0.085 4.437 4.350 0.003 0.000 0.214 241 E C 1.759 178.399 176.600 0.067 0.000 0.979 241 E CA -0.013 56.425 56.400 0.062 0.000 1.002 241 E CB 0.270 29.991 29.700 0.035 0.000 1.048 241 E HN 0.435 nan 8.360 nan 0.000 0.488 242 E N -0.377 119.875 120.200 0.086 0.000 2.371 242 E HA -0.041 4.311 4.350 0.003 0.000 0.194 242 E C 1.220 177.881 176.600 0.102 0.000 1.012 242 E CA 0.232 56.677 56.400 0.074 0.000 0.860 242 E CB 0.095 29.838 29.700 0.071 0.000 0.811 242 E HN 0.206 nan 8.360 nan 0.000 0.502 243 F N 0.629 120.585 119.950 0.010 0.000 2.374 243 F HA 0.125 4.654 4.527 0.003 0.000 0.291 243 F C 2.368 178.175 175.800 0.012 0.000 1.084 243 F CA 0.441 58.449 58.000 0.014 0.000 1.413 243 F CB 0.126 39.138 39.000 0.020 0.000 1.099 243 F HN -0.150 nan 8.300 nan 0.000 0.534 244 R N 0.549 121.174 120.500 0.208 0.000 2.127 244 R HA -0.147 4.194 4.340 0.003 0.000 0.238 244 R C 2.010 178.312 176.300 0.002 0.000 1.134 244 R CA 1.190 57.355 56.100 0.109 0.000 0.975 244 R CB -0.057 30.292 30.300 0.083 0.000 0.865 244 R HN 0.133 nan 8.270 nan 0.000 0.447 245 K N 0.430 120.820 120.400 -0.017 0.000 2.062 245 K HA -0.117 4.205 4.320 0.003 0.000 0.205 245 K C 1.947 178.485 176.600 -0.104 0.000 1.051 245 K CA 1.069 57.328 56.287 -0.047 0.000 0.941 245 K CB -0.158 32.325 32.500 -0.029 0.000 0.719 245 K HN 0.124 nan 8.250 nan 0.000 0.440 246 K N 1.171 121.463 120.400 -0.180 0.000 2.217 246 K HA -0.130 4.192 4.320 0.003 0.000 0.202 246 K C 2.174 178.579 176.600 -0.325 0.000 1.051 246 K CA 0.879 57.011 56.287 -0.260 0.000 0.952 246 K CB 0.185 32.483 32.500 -0.337 0.000 0.736 246 K HN 0.127 nan 8.250 nan 0.000 0.453 247 Q N -0.161 119.414 119.800 -0.375 0.000 2.020 247 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 247 Q C 1.882 177.826 176.000 -0.092 0.000 0.974 247 Q CA 1.408 57.062 55.803 -0.249 0.000 0.829 247 Q CB -0.123 28.546 28.738 -0.116 0.000 0.894 247 Q HN 0.342 nan 8.270 nan 0.000 0.433 248 A N 1.423 124.204 122.820 -0.064 0.000 2.024 248 A HA -0.260 4.061 4.320 0.003 0.000 0.220 248 A C 1.850 179.415 177.584 -0.032 0.000 1.164 248 A CA 1.817 53.837 52.037 -0.030 0.000 0.643 248 A CB -0.724 18.253 19.000 -0.038 0.000 0.806 248 A HN 0.736 nan 8.150 nan 0.000 0.451 249 E N -0.286 119.880 120.200 -0.056 0.000 2.076 249 E HA 0.048 4.400 4.350 0.003 0.000 0.190 249 E C 2.021 178.592 176.600 -0.049 0.000 0.979 249 E CA 0.922 57.293 56.400 -0.049 0.000 0.807 249 E CB -0.423 29.243 29.700 -0.056 0.000 0.761 249 E HN 0.419 nan 8.360 nan 0.000 0.454 250 A N 1.607 124.387 122.820 -0.067 0.000 1.897 250 A HA -0.010 4.312 4.320 0.003 0.000 0.215 250 A C 2.502 180.051 177.584 -0.058 0.000 1.181 250 A CA 1.071 53.067 52.037 -0.069 0.000 0.620 250 A CB -0.693 18.251 19.000 -0.093 0.000 0.821 250 A HN 0.171 nan 8.150 nan 0.000 0.443 251 V N 0.494 120.384 119.914 -0.040 0.000 2.392 251 V HA -0.249 3.873 4.120 0.003 0.000 0.249 251 V C 2.466 178.568 176.094 0.013 0.000 1.059 251 V CA 1.774 64.074 62.300 -0.000 0.000 1.051 251 V CB -0.688 31.211 31.823 0.126 0.000 0.658 251 V HN 0.625 nan 8.190 nan 0.000 0.455 252 L N 0.502 121.729 121.223 0.007 0.000 2.079 252 L HA -0.253 4.089 4.340 0.003 0.000 0.210 252 L C 2.489 179.356 176.870 -0.005 0.000 1.081 252 L CA 2.563 57.407 54.840 0.006 0.000 0.752 252 L CB -0.774 41.282 42.059 -0.005 0.000 0.896 252 L HN 0.431 nan 8.230 nan 0.000 0.433 253 K N -0.486 119.903 120.400 -0.018 0.000 2.063 253 K HA -0.213 4.109 4.320 0.003 0.000 0.208 253 K C 1.832 178.417 176.600 -0.026 0.000 1.048 253 K CA 1.596 57.869 56.287 -0.023 0.000 0.928 253 K CB 0.089 32.571 32.500 -0.030 0.000 0.713 253 K HN 0.301 nan 8.250 nan 0.000 0.442 254 E N 0.305 120.484 120.200 -0.035 0.000 2.190 254 E HA -0.080 4.272 4.350 0.003 0.000 0.191 254 E C 1.850 178.430 176.600 -0.033 0.000 0.978 254 E CA 0.307 56.678 56.400 -0.048 0.000 0.839 254 E CB 0.007 29.657 29.700 -0.083 0.000 0.787 254 E HN 0.228 nan 8.360 nan 0.000 0.473 255 L N 0.775 121.998 121.223 0.000 0.000 2.201 255 L HA -0.081 4.261 4.340 0.003 0.000 0.212 255 L C 2.044 178.921 176.870 0.011 0.000 1.105 255 L CA 1.033 55.893 54.840 0.033 0.000 0.775 255 L CB -0.278 41.835 42.059 0.089 0.000 0.913 255 L HN -0.133 nan 8.230 nan 0.000 0.440 256 V N -0.334 119.581 119.914 0.002 0.000 2.626 256 V HA -0.226 3.895 4.120 0.003 0.000 0.252 256 V C 2.181 178.271 176.094 -0.006 0.000 1.067 256 V CA 1.738 64.038 62.300 0.000 0.000 1.081 256 V CB -0.664 31.158 31.823 -0.001 0.000 0.686 256 V HN 0.492 nan 8.190 nan 0.000 0.468 257 K N -0.696 119.694 120.400 -0.017 0.000 2.374 257 K HA 0.123 4.445 4.320 0.003 0.000 0.196 257 K C 0.588 177.162 176.600 -0.043 0.000 1.023 257 K CA 0.041 56.313 56.287 -0.024 0.000 1.103 257 K CB 0.152 32.635 32.500 -0.029 0.000 0.848 257 K HN 0.357 nan 8.250 nan 0.000 0.528 258 T N 2.355 116.880 114.554 -0.048 0.000 2.870 258 T HA 0.021 4.372 4.350 0.003 0.000 0.300 258 T C 0.480 175.114 174.700 -0.109 0.000 0.989 258 T CA -0.031 62.019 62.100 -0.083 0.000 1.139 258 T CB 1.026 69.862 68.868 -0.053 0.000 0.920 258 T HN 0.063 nan 8.240 nan 0.000 0.537 259 D N 1.878 122.151 120.400 -0.210 0.000 2.290 259 D HA 0.159 4.800 4.640 0.003 0.000 0.224 259 D C 0.541 176.579 176.300 -0.437 0.000 0.967 259 D CA 0.809 54.597 54.000 -0.353 0.000 0.893 259 D CB 0.361 40.788 40.800 -0.622 0.000 1.037 259 D HN 0.439 nan 8.370 nan 0.000 0.477 260 I N 0.864 121.174 120.570 -0.434 0.000 2.418 260 I HA 0.421 4.593 4.170 0.003 0.000 0.287 260 I C -0.711 175.326 176.117 -0.133 0.000 1.008 260 I CA -0.772 60.352 61.300 -0.294 0.000 1.104 260 I CB 2.124 39.933 38.000 -0.319 0.000 1.264 260 I HN -0.166 nan 8.210 nan 0.000 0.438 261 A N 7.769 130.563 122.820 -0.043 0.000 2.287 261 A HA 0.818 5.140 4.320 0.003 0.000 0.317 261 A C -0.700 176.931 177.584 0.079 0.000 1.220 261 A CA -0.385 51.687 52.037 0.059 0.000 0.835 261 A CB 0.479 19.563 19.000 0.140 0.000 1.180 261 A HN 0.661 nan 8.150 nan 0.000 0.500 262 I N 2.591 123.223 120.570 0.105 0.000 2.362 262 I HA 0.366 4.538 4.170 0.003 0.000 0.289 262 I C 0.367 176.584 176.117 0.168 0.000 0.994 262 I CA -0.090 61.268 61.300 0.098 0.000 1.158 262 I CB 2.265 40.306 38.000 0.068 0.000 1.315 262 I HN 0.685 nan 8.210 nan 0.000 0.451 263 T N 0.439 115.071 114.554 0.129 0.000 2.772 263 T HA 0.374 4.726 4.350 0.003 0.000 0.288 263 T C 0.474 175.229 174.700 0.091 0.000 0.994 263 T CA -0.432 61.752 62.100 0.140 0.000 0.951 263 T CB 1.310 70.198 68.868 0.033 0.000 0.933 263 T HN 0.705 nan 8.240 nan 0.000 0.447 264 T N -0.282 114.338 114.554 0.111 0.000 3.043 264 T HA 0.512 4.864 4.350 0.003 0.000 0.272 264 T C 0.863 175.612 174.700 0.083 0.000 0.990 264 T CA 0.018 62.169 62.100 0.084 0.000 0.897 264 T CB -0.043 68.875 68.868 0.083 0.000 1.111 264 T HN 0.963 nan 8.240 nan 0.000 0.529 265 A N 1.960 124.836 122.820 0.092 0.000 2.488 265 A HA 0.665 4.987 4.320 0.003 0.000 0.249 265 A C -0.306 177.315 177.584 0.063 0.000 1.083 265 A CA -0.388 51.702 52.037 0.087 0.000 0.768 265 A CB -0.076 18.983 19.000 0.097 0.000 1.017 265 A HN 1.013 nan 8.150 nan 0.000 0.496 266 L N 2.833 124.098 121.223 0.069 0.000 2.611 266 L HA 0.660 5.002 4.340 0.003 0.000 0.260 266 L C -1.470 175.441 176.870 0.067 0.000 0.924 266 L CA -0.212 54.664 54.840 0.059 0.000 0.901 266 L CB 1.182 43.279 42.059 0.064 0.000 1.369 266 L HN 0.581 nan 8.230 nan 0.000 0.415 267 I N 5.355 125.946 120.570 0.035 0.000 2.412 267 I HA 0.557 4.729 4.170 0.003 0.000 0.296 267 I C -2.066 174.032 176.117 -0.033 0.000 0.987 267 I CA -1.764 59.545 61.300 0.015 0.000 1.180 267 I CB 1.950 39.951 38.000 0.000 0.000 1.340 267 I HN 0.528 nan 8.210 nan 0.000 0.455 268 P HA 0.213 nan 4.420 nan 0.000 0.282 268 P C 0.635 177.844 177.300 -0.152 0.000 1.274 268 P CA 0.361 63.340 63.100 -0.202 0.000 0.770 268 P CB 1.352 32.735 31.700 -0.529 0.000 0.867 269 G N 3.568 112.303 108.800 -0.109 0.000 3.079 269 G HA2 -0.206 3.755 3.960 0.003 0.000 0.214 269 G HA3 -0.206 3.755 3.960 0.003 0.000 0.214 269 G C 0.262 175.129 174.900 -0.055 0.000 1.335 269 G CA -0.248 44.802 45.100 -0.084 0.000 0.822 269 G HN 0.564 nan 8.290 nan 0.000 0.545 270 K N 2.326 122.697 120.400 -0.049 0.000 2.138 270 K HA 0.428 4.750 4.320 0.003 0.000 0.251 270 K C -1.807 174.780 176.600 -0.021 0.000 1.015 270 K CA -0.891 55.377 56.287 -0.031 0.000 0.917 270 K CB 0.946 33.429 32.500 -0.027 0.000 1.021 270 K HN 0.341 nan 8.250 nan 0.000 0.485 271 P HA 0.120 nan 4.420 nan 0.000 0.279 271 P C -0.970 176.327 177.300 -0.005 0.000 1.282 271 P CA -0.453 62.642 63.100 -0.009 0.000 0.788 271 P CB 0.387 32.082 31.700 -0.009 0.000 1.139 272 A N 1.085 123.904 122.820 -0.002 0.000 2.425 272 A HA 0.455 4.777 4.320 0.003 0.000 0.249 272 A C -1.941 175.641 177.584 -0.004 0.000 1.084 272 A CA -1.145 50.893 52.037 0.001 0.000 0.781 272 A CB -1.207 17.793 19.000 -0.001 0.000 1.019 272 A HN 0.429 nan 8.150 nan 0.000 0.490 273 P HA 0.223 nan 4.420 nan 0.000 0.280 273 P C -0.608 176.681 177.300 -0.019 0.000 1.244 273 P CA -0.173 62.928 63.100 0.002 0.000 0.784 273 P CB 0.971 32.684 31.700 0.021 0.000 0.913 274 V N 5.374 125.271 119.914 -0.027 0.000 2.397 274 V HA 0.018 4.139 4.120 0.003 0.000 0.262 274 V C 1.667 177.710 176.094 -0.085 0.000 1.047 274 V CA 0.406 62.670 62.300 -0.060 0.000 1.003 274 V CB -0.125 31.667 31.823 -0.051 0.000 1.037 274 V HN 0.491 nan 8.190 nan 0.000 0.480 275 L N 5.296 126.421 121.223 -0.163 0.000 2.470 275 L HA 0.407 4.749 4.340 0.003 0.000 0.219 275 L C 0.423 177.049 176.870 -0.405 0.000 1.071 275 L CA 0.608 55.286 54.840 -0.271 0.000 0.850 275 L CB 0.314 42.143 42.059 -0.384 0.000 1.040 275 L HN 0.430 nan 8.230 nan 0.000 0.475 276 I N 0.861 121.217 120.570 -0.357 0.000 2.448 276 I HA 0.159 4.331 4.170 0.003 0.000 0.281 276 I C 0.279 176.291 176.117 -0.175 0.000 1.027 276 I CA -0.351 60.773 61.300 -0.295 0.000 1.111 276 I CB 1.807 39.610 38.000 -0.329 0.000 1.236 276 I HN 0.035 nan 8.210 nan 0.000 0.452 277 T N 0.172 114.649 114.554 -0.129 0.000 2.816 277 T HA 0.181 4.532 4.350 0.003 0.000 0.282 277 T C 1.038 175.679 174.700 -0.097 0.000 0.993 277 T CA -0.508 61.535 62.100 -0.094 0.000 0.994 277 T CB 1.805 70.635 68.868 -0.064 0.000 1.025 277 T HN 0.695 nan 8.240 nan 0.000 0.529 278 E N 0.054 120.200 120.200 -0.091 0.000 2.118 278 E HA -0.230 4.122 4.350 0.003 0.000 0.195 278 E C 1.964 178.527 176.600 -0.062 0.000 0.992 278 E CA 1.279 57.606 56.400 -0.122 0.000 0.804 278 E CB -0.084 29.559 29.700 -0.095 0.000 0.741 278 E HN 0.806 nan 8.360 nan 0.000 0.458 279 E N -0.180 120.010 120.200 -0.018 0.000 2.160 279 E HA -0.209 4.143 4.350 0.003 0.000 0.195 279 E C 1.989 178.593 176.600 0.006 0.000 0.991 279 E CA 1.309 57.717 56.400 0.014 0.000 0.810 279 E CB -0.020 29.683 29.700 0.004 0.000 0.742 279 E HN 0.428 nan 8.360 nan 0.000 0.466 280 M N -0.080 119.504 119.600 -0.026 0.000 2.254 280 M HA -0.113 4.369 4.480 0.003 0.000 0.265 280 M C 2.383 178.670 176.300 -0.022 0.000 1.066 280 M CA 0.780 56.064 55.300 -0.026 0.000 1.123 280 M CB 0.049 32.618 32.600 -0.051 0.000 1.388 280 M HN 0.086 nan 8.290 nan 0.000 0.425 281 V N -1.469 118.414 119.914 -0.051 0.000 2.970 281 V HA -0.120 4.002 4.120 0.003 0.000 0.260 281 V C 2.189 178.304 176.094 0.035 0.000 1.100 281 V CA 1.920 64.187 62.300 -0.055 0.000 1.122 281 V CB -1.509 30.220 31.823 -0.157 0.000 0.721 281 V HN 0.598 nan 8.190 nan 0.000 0.483 282 T N -0.831 113.793 114.554 0.117 0.000 2.746 282 T HA -0.192 4.160 4.350 0.003 0.000 0.267 282 T C 1.823 176.577 174.700 0.090 0.000 1.039 282 T CA 1.828 64.052 62.100 0.206 0.000 1.142 282 T CB -0.584 68.390 68.868 0.176 0.000 0.866 282 T HN 0.581 nan 8.240 nan 0.000 0.444 283 K N 0.462 120.894 120.400 0.052 0.000 2.432 283 K HA 0.260 4.581 4.320 0.003 0.000 0.196 283 K C 0.669 177.285 176.600 0.026 0.000 1.038 283 K CA 0.104 56.409 56.287 0.030 0.000 0.986 283 K CB -0.139 32.372 32.500 0.018 0.000 0.782 283 K HN 0.451 nan 8.250 nan 0.000 0.485 284 M N 2.590 122.207 119.600 0.029 0.000 2.228 284 M HA 0.030 4.512 4.480 0.003 0.000 0.351 284 M C 0.237 176.557 176.300 0.033 0.000 1.233 284 M CA 0.054 55.368 55.300 0.023 0.000 1.129 284 M CB 0.615 33.224 32.600 0.015 0.000 1.604 284 M HN 0.014 nan 8.290 nan 0.000 0.457 285 K N 3.201 123.619 120.400 0.029 0.000 2.326 285 K HA 0.387 4.709 4.320 0.003 0.000 0.275 285 K C -2.737 173.893 176.600 0.050 0.000 1.018 285 K CA -1.545 54.764 56.287 0.036 0.000 0.962 285 K CB -0.100 32.421 32.500 0.034 0.000 0.953 285 K HN 0.203 nan 8.250 nan 0.000 0.475 286 P HA -0.050 nan 4.420 nan 0.000 0.265 286 P C 0.549 177.895 177.300 0.076 0.000 1.187 286 P CA 1.160 64.293 63.100 0.056 0.000 0.766 286 P CB 0.522 32.246 31.700 0.041 0.000 0.820 287 G N 0.982 109.837 108.800 0.091 0.000 2.176 287 G HA2 -0.214 3.748 3.960 0.003 0.000 0.232 287 G HA3 -0.214 3.748 3.960 0.003 0.000 0.232 287 G C 0.416 175.457 174.900 0.235 0.000 0.986 287 G CA -0.002 45.183 45.100 0.141 0.000 0.643 287 G HN 0.582 nan 8.290 nan 0.000 0.522 288 S N -0.673 115.111 115.700 0.139 0.000 2.614 288 S HA 0.695 5.167 4.470 0.003 0.000 0.265 288 S C 0.415 175.046 174.600 0.052 0.000 1.303 288 S CA 0.201 58.442 58.200 0.068 0.000 1.000 288 S CB 2.111 65.320 63.200 0.014 0.000 0.935 288 S HN 1.685 nan 8.310 nan 0.000 0.551 289 V N -0.178 119.725 119.914 -0.018 0.000 2.962 289 V HA 0.728 4.850 4.120 0.003 0.000 0.313 289 V C -1.322 174.754 176.094 -0.030 0.000 1.099 289 V CA -0.899 61.399 62.300 -0.004 0.000 0.971 289 V CB 1.548 33.390 31.823 0.031 0.000 1.028 289 V HN 0.785 nan 8.190 nan 0.000 0.430 290 I N 5.254 125.809 120.570 -0.025 0.000 2.410 290 I HA 0.464 4.636 4.170 0.003 0.000 0.286 290 I C -0.721 175.376 176.117 -0.033 0.000 1.009 290 I CA -0.611 60.674 61.300 -0.025 0.000 1.111 290 I CB 1.780 39.756 38.000 -0.041 0.000 1.262 290 I HN 0.445 nan 8.210 nan 0.000 0.443 291 I N 4.970 125.529 120.570 -0.017 0.000 2.325 291 I HA 0.190 4.362 4.170 0.003 0.000 0.291 291 I C -0.078 176.028 176.117 -0.018 0.000 1.019 291 I CA 0.090 61.372 61.300 -0.030 0.000 1.302 291 I CB 0.853 38.851 38.000 -0.004 0.000 1.401 291 I HN 0.535 nan 8.210 nan 0.000 0.485 292 D N 7.136 127.512 120.400 -0.040 0.000 2.472 292 D HA 0.272 4.914 4.640 0.003 0.000 0.234 292 D C 0.933 177.227 176.300 -0.010 0.000 1.088 292 D CA -0.335 53.650 54.000 -0.024 0.000 0.882 292 D CB 0.992 41.767 40.800 -0.041 0.000 1.037 292 D HN 0.395 nan 8.370 nan 0.000 0.520 293 L N 1.798 123.029 121.223 0.012 0.000 2.465 293 L HA 0.058 4.400 4.340 0.003 0.000 0.224 293 L C 1.861 178.745 176.870 0.024 0.000 1.145 293 L CA 0.447 55.301 54.840 0.024 0.000 0.834 293 L CB 0.002 42.084 42.059 0.038 0.000 0.944 293 L HN 0.329 nan 8.230 nan 0.000 0.451 294 A N -0.870 121.961 122.820 0.018 0.000 2.379 294 A HA 0.099 4.421 4.320 0.003 0.000 0.236 294 A C 1.992 179.579 177.584 0.005 0.000 1.272 294 A CA 0.072 52.118 52.037 0.016 0.000 0.886 294 A CB -0.127 18.883 19.000 0.017 0.000 0.962 294 A HN 0.129 nan 8.150 nan 0.000 0.504 295 V N 0.244 120.159 119.914 0.001 0.000 2.407 295 V HA -0.214 3.908 4.120 0.003 0.000 0.248 295 V C 1.911 178.005 176.094 0.001 0.000 1.055 295 V CA 2.431 64.728 62.300 -0.005 0.000 1.049 295 V CB -0.363 31.454 31.823 -0.009 0.000 0.662 295 V HN 0.722 nan 8.190 nan 0.000 0.455 296 E N -0.068 120.137 120.200 0.009 0.000 2.516 296 E HA 0.127 4.479 4.350 0.003 0.000 0.199 296 E C 0.759 177.365 176.600 0.010 0.000 1.069 296 E CA 0.546 56.952 56.400 0.010 0.000 0.876 296 E CB -0.000 29.708 29.700 0.014 0.000 0.843 296 E HN 0.597 nan 8.360 nan 0.000 0.530 297 A N -0.371 122.454 122.820 0.008 0.000 3.415 297 A HA 0.536 4.858 4.320 0.003 0.000 0.244 297 A C 0.727 178.311 177.584 -0.000 0.000 0.988 297 A CA 0.066 52.106 52.037 0.006 0.000 0.991 297 A CB 0.060 19.067 19.000 0.012 0.000 1.240 297 A HN 0.184 nan 8.150 nan 0.000 0.541 298 G N -0.150 108.647 108.800 -0.004 0.000 2.490 298 G HA2 0.364 4.326 3.960 0.003 0.000 0.214 298 G HA3 0.364 4.326 3.960 0.003 0.000 0.214 298 G C 1.538 176.429 174.900 -0.016 0.000 1.151 298 G CA 0.826 45.920 45.100 -0.010 0.000 0.684 298 G HN 2.786 nan 8.290 nan 0.000 0.518 299 G N -0.423 108.368 108.800 -0.015 0.000 2.895 299 G HA2 0.072 4.034 3.960 0.003 0.000 0.686 299 G HA3 0.072 4.034 3.960 0.003 0.000 0.686 299 G C 0.110 174.988 174.900 -0.037 0.000 1.108 299 G CA 0.554 45.639 45.100 -0.025 0.000 0.761 299 G HN 1.167 nan 8.290 nan 0.000 0.611 300 N N -0.699 117.973 118.700 -0.047 0.000 2.457 300 N HA 0.139 4.881 4.740 0.003 0.000 0.180 300 N C 0.789 176.231 175.510 -0.114 0.000 1.050 300 N CA 1.166 54.171 53.050 -0.076 0.000 0.906 300 N CB 0.390 38.828 38.487 -0.083 0.000 0.968 300 N HN 0.733 nan 8.380 nan 0.000 0.445 301 C N 1.095 120.336 119.300 -0.099 0.000 2.346 301 C HA 0.382 4.844 4.460 0.003 0.000 0.326 301 C C -1.517 173.425 174.990 -0.080 0.000 1.224 301 C CA -2.095 56.859 59.018 -0.108 0.000 1.408 301 C CB 1.161 28.830 27.740 -0.119 0.000 2.089 301 C HN 0.218 nan 8.230 nan 0.000 0.456 302 P HA -0.108 nan 4.420 nan 0.000 0.220 302 P C 1.469 178.736 177.300 -0.055 0.000 1.148 302 P CA 1.392 64.459 63.100 -0.056 0.000 0.803 302 P CB 0.145 31.815 31.700 -0.051 0.000 0.782 303 L N 0.050 121.229 121.223 -0.073 0.000 2.131 303 L HA -0.070 4.272 4.340 0.003 0.000 0.210 303 L C 1.624 178.461 176.870 -0.056 0.000 1.092 303 L CA 0.749 55.545 54.840 -0.072 0.000 0.759 303 L CB -1.100 40.894 42.059 -0.109 0.000 0.903 303 L HN 0.050 nan 8.230 nan 0.000 0.435 304 S N 0.423 116.089 115.700 -0.058 0.000 2.560 304 S HA 0.144 4.616 4.470 0.003 0.000 0.284 304 S C -0.174 174.406 174.600 -0.033 0.000 1.327 304 S CA -0.438 57.733 58.200 -0.048 0.000 1.055 304 S CB 0.821 63.989 63.200 -0.054 0.000 0.868 304 S HN 0.225 nan 8.310 nan 0.000 0.506 305 E N 2.298 122.483 120.200 -0.025 0.000 2.256 305 E HA 0.384 4.736 4.350 0.003 0.000 0.268 305 E C -2.839 173.760 176.600 -0.002 0.000 0.877 305 E CA -2.602 53.791 56.400 -0.011 0.000 0.757 305 E CB 1.701 31.398 29.700 -0.005 0.000 1.183 305 E HN 0.419 nan 8.360 nan 0.000 0.418 306 P HA -0.086 nan 4.420 nan 0.000 0.260 306 P C 0.723 178.043 177.300 0.033 0.000 1.172 306 P CA 1.254 64.364 63.100 0.017 0.000 0.760 306 P CB 0.304 32.011 31.700 0.013 0.000 0.773 307 G N 2.176 111.014 108.800 0.062 0.000 2.189 307 G HA2 -0.279 3.683 3.960 0.003 0.000 0.267 307 G HA3 -0.279 3.683 3.960 0.003 0.000 0.267 307 G C 0.037 175.004 174.900 0.111 0.000 0.975 307 G CA 0.154 45.311 45.100 0.095 0.000 0.644 307 G HN 0.556 nan 8.290 nan 0.000 0.537 308 K N -0.506 119.939 120.400 0.074 0.000 2.328 308 K HA 0.705 5.027 4.320 0.003 0.000 0.246 308 K C -0.264 176.353 176.600 0.028 0.000 0.955 308 K CA -1.040 55.282 56.287 0.058 0.000 0.817 308 K CB 1.991 34.510 32.500 0.031 0.000 1.208 308 K HN 0.099 nan 8.250 nan 0.000 0.432 309 I N 2.475 123.069 120.570 0.039 0.000 2.377 309 I HA 0.106 4.278 4.170 0.003 0.000 0.282 309 I C -0.149 175.977 176.117 0.014 0.000 1.091 309 I CA -0.721 60.585 61.300 0.009 0.000 1.207 309 I CB 1.155 39.183 38.000 0.047 0.000 1.429 309 I HN 0.231 nan 8.210 nan 0.000 0.491 310 V N 7.381 127.294 119.914 -0.002 0.000 2.775 310 V HA 0.318 4.440 4.120 0.003 0.000 0.299 310 V C -0.019 176.077 176.094 0.004 0.000 1.062 310 V CA 0.022 62.324 62.300 0.002 0.000 1.063 310 V CB 1.813 33.632 31.823 -0.007 0.000 0.994 310 V HN 0.365 nan 8.190 nan 0.000 0.483 311 V N 7.128 127.052 119.914 0.016 0.000 2.380 311 V HA 0.530 4.652 4.120 0.003 0.000 0.286 311 V C -0.150 175.970 176.094 0.042 0.000 1.015 311 V CA -0.674 61.642 62.300 0.026 0.000 0.834 311 V CB 1.238 33.081 31.823 0.034 0.000 1.009 311 V HN 0.889 nan 8.190 nan 0.000 0.428 312 K N 2.363 122.789 120.400 0.043 0.000 2.427 312 K HA 0.570 4.892 4.320 0.003 0.000 0.252 312 K C 0.099 176.821 176.600 0.203 0.000 0.931 312 K CA -0.794 55.567 56.287 0.123 0.000 0.793 312 K CB 1.029 33.553 32.500 0.041 0.000 1.211 312 K HN 0.892 nan 8.250 nan 0.000 0.426 313 H N 1.109 120.179 119.070 0.001 0.000 2.992 313 H HA -0.213 4.345 4.556 0.003 0.000 0.266 313 H C 0.682 176.014 175.328 0.005 0.000 1.200 313 H CA 0.456 56.505 56.048 0.001 0.000 1.135 313 H CB -1.001 28.760 29.762 -0.003 0.000 1.282 313 H HN 1.125 nan 8.280 nan 0.000 0.351 314 G N -0.786 108.085 108.800 0.119 0.000 2.175 314 G HA2 -0.304 3.658 3.960 0.003 0.000 0.244 314 G HA3 -0.304 3.658 3.960 0.003 0.000 0.244 314 G C 0.174 175.114 174.900 0.067 0.000 0.982 314 G CA 0.186 45.331 45.100 0.075 0.000 0.641 314 G HN 0.407 nan 8.290 nan 0.000 0.527 315 V N 1.137 121.088 119.914 0.062 0.000 2.370 315 V HA 0.406 4.528 4.120 0.003 0.000 0.283 315 V C 0.602 176.711 176.094 0.025 0.000 1.023 315 V CA -0.734 61.588 62.300 0.037 0.000 0.857 315 V CB 1.615 33.443 31.823 0.008 0.000 0.985 315 V HN 0.273 nan 8.190 nan 0.000 0.443 316 K N 5.150 125.571 120.400 0.035 0.000 2.167 316 K HA 0.330 4.652 4.320 0.003 0.000 0.275 316 K C -0.421 176.180 176.600 0.001 0.000 1.103 316 K CA 0.049 56.353 56.287 0.028 0.000 0.963 316 K CB -0.012 32.520 32.500 0.053 0.000 1.243 316 K HN 0.548 nan 8.250 nan 0.000 0.407 317 I N 3.776 124.334 120.570 -0.020 0.000 2.389 317 I HA -0.025 4.147 4.170 0.003 0.000 0.295 317 I C -0.015 176.065 176.117 -0.061 0.000 1.117 317 I CA -0.274 60.999 61.300 -0.044 0.000 1.317 317 I CB 0.395 38.361 38.000 -0.057 0.000 1.431 317 I HN 0.148 nan 8.210 nan 0.000 0.521 318 V N 5.511 125.372 119.914 -0.089 0.000 2.607 318 V HA 0.582 4.703 4.120 0.003 0.000 0.289 318 V C 0.926 176.895 176.094 -0.208 0.000 1.053 318 V CA -0.270 61.917 62.300 -0.188 0.000 0.996 318 V CB 1.352 33.033 31.823 -0.237 0.000 0.995 318 V HN 0.905 nan 8.190 nan 0.000 0.476 319 G N 2.396 111.038 108.800 -0.263 0.000 4.613 319 G HA2 0.232 4.194 3.960 0.003 0.000 0.232 319 G HA3 0.232 4.194 3.960 0.003 0.000 0.232 319 G C -0.270 174.586 174.900 -0.072 0.000 0.947 319 G CA -0.515 44.500 45.100 -0.141 0.000 0.715 319 G HN 0.660 nan 8.290 nan 0.000 0.518 320 H N 1.171 120.243 119.070 0.002 0.000 2.852 320 H HA 0.299 4.856 4.556 0.003 0.000 0.362 320 H C 1.103 176.426 175.328 -0.007 0.000 1.122 320 H CA 0.756 56.802 56.048 -0.004 0.000 1.419 320 H CB 0.996 30.753 29.762 -0.010 0.000 1.401 320 H HN 0.412 nan 8.280 nan 0.000 0.609 321 T N -0.932 113.698 114.554 0.127 0.000 2.934 321 T HA 0.154 4.506 4.350 0.003 0.000 0.283 321 T C 0.615 175.336 174.700 0.034 0.000 1.005 321 T CA -0.998 61.136 62.100 0.056 0.000 1.041 321 T CB 0.927 69.813 68.868 0.030 0.000 1.042 321 T HN 0.624 nan 8.240 nan 0.000 0.505 322 N N 0.490 119.195 118.700 0.009 0.000 2.696 322 N HA -0.149 4.592 4.740 0.003 0.000 0.256 322 N C 0.683 176.187 175.510 -0.009 0.000 1.031 322 N CA 0.675 53.715 53.050 -0.016 0.000 0.730 322 N CB -1.436 37.031 38.487 -0.033 0.000 0.894 322 N HN 0.568 nan 8.380 nan 0.000 0.544 323 V N 0.648 120.570 119.914 0.014 0.000 2.427 323 V HA -0.115 4.007 4.120 0.003 0.000 0.248 323 V C -0.585 175.519 176.094 0.017 0.000 1.051 323 V CA 2.042 64.359 62.300 0.029 0.000 1.048 323 V CB -0.760 31.093 31.823 0.051 0.000 0.666 323 V HN 0.378 nan 8.190 nan 0.000 0.456 324 P HA -0.143 nan 4.420 nan 0.000 0.219 324 P C 1.996 179.288 177.300 -0.012 0.000 1.146 324 P CA 1.839 64.944 63.100 0.009 0.000 0.808 324 P CB -0.083 31.617 31.700 0.002 0.000 0.779 325 S N -0.260 115.419 115.700 -0.035 0.000 2.423 325 S HA -0.108 4.364 4.470 0.003 0.000 0.231 325 S C 1.781 176.357 174.600 -0.041 0.000 1.014 325 S CA 0.631 58.801 58.200 -0.050 0.000 0.965 325 S CB -0.683 62.479 63.200 -0.065 0.000 0.785 325 S HN 0.048 nan 8.310 nan 0.000 0.495 326 R N 0.223 120.704 120.500 -0.033 0.000 2.357 326 R HA 0.081 4.422 4.340 0.003 0.000 0.202 326 R C 0.202 176.498 176.300 -0.006 0.000 1.047 326 R CA 0.715 56.792 56.100 -0.039 0.000 1.034 326 R CB -0.020 30.253 30.300 -0.046 0.000 0.875 326 R HN 0.358 nan 8.270 nan 0.000 0.473 327 V N -0.882 119.038 119.914 0.010 0.000 2.841 327 V HA 0.229 4.351 4.120 0.003 0.000 0.363 327 V C 1.126 177.220 176.094 -0.000 0.000 1.330 327 V CA 0.040 62.357 62.300 0.027 0.000 1.207 327 V CB 0.714 32.576 31.823 0.065 0.000 1.318 327 V HN 0.172 nan 8.190 nan 0.000 0.603 328 A N 1.137 123.947 122.820 -0.017 0.000 1.986 328 A HA -0.118 4.204 4.320 0.003 0.000 0.220 328 A C 2.288 179.860 177.584 -0.021 0.000 1.171 328 A CA 2.370 54.390 52.037 -0.029 0.000 0.640 328 A CB -0.167 18.809 19.000 -0.041 0.000 0.811 328 A HN 0.827 nan 8.150 nan 0.000 0.451 329 A N -1.097 121.713 122.820 -0.016 0.000 2.016 329 A HA -0.043 4.279 4.320 0.003 0.000 0.217 329 A C 1.758 179.336 177.584 -0.010 0.000 1.162 329 A CA 1.596 53.626 52.037 -0.012 0.000 0.662 329 A CB -0.235 18.758 19.000 -0.012 0.000 0.812 329 A HN 0.435 nan 8.150 nan 0.000 0.450 330 D N -0.436 119.955 120.400 -0.015 0.000 2.262 330 D HA 0.151 4.793 4.640 0.003 0.000 0.212 330 D C 2.241 178.539 176.300 -0.002 0.000 0.964 330 D CA 1.143 55.131 54.000 -0.020 0.000 0.875 330 D CB -0.183 40.587 40.800 -0.049 0.000 0.996 330 D HN 0.327 nan 8.370 nan 0.000 0.497 331 A N 0.487 123.309 122.820 0.004 0.000 1.972 331 A HA -0.132 4.190 4.320 0.003 0.000 0.219 331 A C 2.385 180.004 177.584 0.058 0.000 1.169 331 A CA 1.649 53.703 52.037 0.029 0.000 0.635 331 A CB -0.366 18.643 19.000 0.015 0.000 0.810 331 A HN 0.121 nan 8.150 nan 0.000 0.446 332 S N -0.016 115.701 115.700 0.028 0.000 2.345 332 S HA -0.055 4.417 4.470 0.003 0.000 0.219 332 S C -0.331 174.320 174.600 0.084 0.000 1.031 332 S CA 1.357 59.581 58.200 0.040 0.000 0.984 332 S CB -0.995 62.205 63.200 -0.000 0.000 0.874 332 S HN 0.547 nan 8.310 nan 0.000 0.451 333 P HA -0.072 nan 4.420 nan 0.000 0.219 333 P C 1.224 178.556 177.300 0.053 0.000 1.146 333 P CA 0.971 64.103 63.100 0.055 0.000 0.808 333 P CB -0.192 31.527 31.700 0.032 0.000 0.779 334 L N -2.132 119.122 121.223 0.052 0.000 2.023 334 L HA -0.096 4.246 4.340 0.003 0.000 0.205 334 L C 2.661 179.550 176.870 0.031 0.000 1.073 334 L CA 1.201 56.059 54.840 0.031 0.000 0.745 334 L CB -1.188 40.885 42.059 0.025 0.000 0.900 334 L HN -0.148 nan 8.230 nan 0.000 0.435 335 F N 0.941 120.853 119.950 -0.064 0.000 2.120 335 F HA -0.320 4.209 4.527 0.003 0.000 0.300 335 F C 2.429 178.142 175.800 -0.145 0.000 1.095 335 F CA 1.480 59.422 58.000 -0.096 0.000 1.249 335 F CB -0.210 38.742 39.000 -0.079 0.000 0.995 335 F HN 0.030 nan 8.300 nan 0.000 0.480 336 A N -0.440 122.464 122.820 0.140 0.000 1.930 336 A HA -0.152 4.170 4.320 0.003 0.000 0.217 336 A C 2.271 179.807 177.584 -0.079 0.000 1.175 336 A CA 1.287 53.346 52.037 0.037 0.000 0.627 336 A CB -0.544 18.544 19.000 0.148 0.000 0.815 336 A HN 0.207 nan 8.150 nan 0.000 0.443 337 K N 0.251 120.628 120.400 -0.038 0.000 2.147 337 K HA -0.107 4.215 4.320 0.003 0.000 0.205 337 K C 1.631 178.162 176.600 -0.115 0.000 1.049 337 K CA 1.563 57.824 56.287 -0.044 0.000 0.936 337 K CB -0.522 31.968 32.500 -0.018 0.000 0.722 337 K HN 0.682 nan 8.250 nan 0.000 0.446 338 N N 0.298 118.875 118.700 -0.205 0.000 2.039 338 N HA -0.160 4.582 4.740 0.003 0.000 0.193 338 N C 1.657 176.972 175.510 -0.325 0.000 1.044 338 N CA 0.828 53.715 53.050 -0.272 0.000 0.847 338 N CB -0.106 38.130 38.487 -0.418 0.000 1.030 338 N HN -0.075 nan 8.380 nan 0.000 0.422 339 L N 0.763 121.657 121.223 -0.549 0.000 2.043 339 L HA -0.147 4.195 4.340 0.003 0.000 0.212 339 L C 2.091 178.650 176.870 -0.518 0.000 1.075 339 L CA 1.262 55.612 54.840 -0.817 0.000 0.752 339 L CB -1.031 40.030 42.059 -1.665 0.000 0.891 339 L HN 0.294 nan 8.230 nan 0.000 0.432 340 L N -0.415 120.629 121.223 -0.298 0.000 2.027 340 L HA -0.153 4.189 4.340 0.003 0.000 0.206 340 L C 2.195 179.120 176.870 0.092 0.000 1.074 340 L CA 1.634 56.534 54.840 0.100 0.000 0.745 340 L CB -0.787 41.366 42.059 0.155 0.000 0.898 340 L HN 0.308 nan 8.230 nan 0.000 0.433 341 N N -0.820 117.899 118.700 0.032 0.000 2.289 341 N HA -0.215 4.527 4.740 0.003 0.000 0.184 341 N C 1.744 177.308 175.510 0.091 0.000 1.016 341 N CA 1.485 54.567 53.050 0.054 0.000 0.872 341 N CB -0.492 38.010 38.487 0.024 0.000 0.973 341 N HN 0.481 nan 8.380 nan 0.000 0.433 342 F N 0.893 120.793 119.950 -0.083 0.000 2.293 342 F HA 0.041 4.570 4.527 0.003 0.000 0.297 342 F C 1.867 177.582 175.800 -0.142 0.000 1.089 342 F CA 0.498 58.431 58.000 -0.111 0.000 1.377 342 F CB -0.043 38.825 39.000 -0.220 0.000 1.051 342 F HN -0.061 nan 8.300 nan 0.000 0.511 343 L N -0.363 120.789 121.223 -0.118 0.000 2.249 343 L HA 0.072 4.414 4.340 0.003 0.000 0.207 343 L C 2.109 179.023 176.870 0.072 0.000 1.090 343 L CA 1.673 56.429 54.840 -0.139 0.000 0.802 343 L CB -1.112 41.083 42.059 0.227 0.000 0.947 343 L HN 0.064 nan 8.230 nan 0.000 0.453 344 T N 1.205 115.840 114.554 0.136 0.000 2.684 344 T HA -0.085 4.267 4.350 0.003 0.000 0.267 344 T C -0.592 174.191 174.700 0.138 0.000 1.036 344 T CA 2.068 64.261 62.100 0.155 0.000 1.148 344 T CB -1.041 67.899 68.868 0.120 0.000 0.863 344 T HN 0.297 nan 8.240 nan 0.000 0.436 345 P HA -0.036 nan 4.420 nan 0.000 0.228 345 P C 0.693 177.930 177.300 -0.105 0.000 1.151 345 P CA 1.020 64.109 63.100 -0.017 0.000 0.770 345 P CB -0.146 31.468 31.700 -0.143 0.000 0.786 346 H N -2.527 116.491 119.070 -0.086 0.000 2.652 346 H HA 0.204 4.762 4.556 0.003 0.000 0.274 346 H C 0.089 175.401 175.328 -0.026 0.000 1.021 346 H CA -0.315 55.682 56.048 -0.085 0.000 1.187 346 H CB 0.692 30.355 29.762 -0.165 0.000 1.505 346 H HN -0.086 nan 8.280 nan 0.000 0.530 347 V N 3.218 123.208 119.914 0.126 0.000 2.415 347 V HA -0.075 4.047 4.120 0.003 0.000 0.267 347 V C 0.555 176.655 176.094 0.011 0.000 1.042 347 V CA -0.279 62.064 62.300 0.072 0.000 1.000 347 V CB 0.820 32.696 31.823 0.088 0.000 1.015 347 V HN 0.264 nan 8.190 nan 0.000 0.478 348 D N 4.701 125.094 120.400 -0.011 0.000 2.412 348 D HA -0.012 4.630 4.640 0.003 0.000 0.257 348 D C 1.020 177.295 176.300 -0.041 0.000 1.217 348 D CA 0.308 54.293 54.000 -0.025 0.000 0.897 348 D CB 0.783 41.568 40.800 -0.024 0.000 1.132 348 D HN 0.639 nan 8.370 nan 0.000 0.493 349 K N 3.243 123.623 120.400 -0.032 0.000 1.971 349 K HA -0.154 4.168 4.320 0.003 0.000 0.221 349 K C 0.004 176.579 176.600 -0.041 0.000 1.050 349 K CA 1.091 57.358 56.287 -0.033 0.000 0.967 349 K CB 0.094 32.580 32.500 -0.024 0.000 0.733 349 K HN 0.434 nan 8.250 nan 0.000 0.445 350 D N 0.413 120.792 120.400 -0.034 0.000 2.741 350 D HA 0.025 4.666 4.640 0.003 0.000 0.233 350 D C 0.156 176.433 176.300 -0.037 0.000 1.160 350 D CA 0.377 54.357 54.000 -0.034 0.000 1.003 350 D CB 1.020 41.805 40.800 -0.025 0.000 1.064 350 D HN 0.445 nan 8.370 nan 0.000 0.503 351 T N -0.690 113.834 114.554 -0.050 0.000 3.492 351 T HA -0.113 4.239 4.350 0.003 0.000 0.274 351 T C -0.272 174.381 174.700 -0.078 0.000 0.885 351 T CA -0.143 61.925 62.100 -0.053 0.000 0.776 351 T CB -0.248 68.595 68.868 -0.042 0.000 1.197 351 T HN 0.146 nan 8.240 nan 0.000 0.832 352 K N 2.526 122.862 120.400 -0.107 0.000 3.239 352 K HA -0.106 4.215 4.320 0.003 0.000 0.270 352 K C -0.069 176.420 176.600 -0.185 0.000 1.049 352 K CA 1.205 57.384 56.287 -0.180 0.000 0.769 352 K CB -2.157 30.234 32.500 -0.182 0.000 1.305 352 K HN 0.759 nan 8.250 nan 0.000 0.469 353 T N -1.624 112.850 114.554 -0.133 0.000 2.718 353 T HA 0.844 5.195 4.350 0.003 0.000 0.267 353 T C -0.084 174.581 174.700 -0.059 0.000 0.957 353 T CA -0.902 61.144 62.100 -0.089 0.000 1.025 353 T CB 1.440 70.284 68.868 -0.039 0.000 1.355 353 T HN 0.441 nan 8.240 nan 0.000 0.572 354 L N -1.369 119.861 121.223 0.012 0.000 2.445 354 L HA 0.936 5.278 4.340 0.003 0.000 0.262 354 L C -1.967 174.946 176.870 0.071 0.000 0.974 354 L CA -1.206 53.671 54.840 0.062 0.000 0.822 354 L CB 2.147 44.283 42.059 0.129 0.000 1.339 354 L HN 0.479 nan 8.230 nan 0.000 0.409 355 V N 3.696 123.655 119.914 0.076 0.000 2.524 355 V HA 0.452 4.574 4.120 0.003 0.000 0.297 355 V C -0.113 176.045 176.094 0.106 0.000 1.035 355 V CA -0.447 61.899 62.300 0.076 0.000 0.867 355 V CB 1.812 33.661 31.823 0.043 0.000 1.004 355 V HN 0.765 nan 8.190 nan 0.000 0.426 356 M N 4.364 124.044 119.600 0.134 0.000 2.108 356 M HA 0.391 4.873 4.480 0.003 0.000 0.347 356 M C 0.116 176.497 176.300 0.135 0.000 1.326 356 M CA -0.638 54.773 55.300 0.186 0.000 1.126 356 M CB 0.478 33.178 32.600 0.167 0.000 1.606 356 M HN 0.435 nan 8.290 nan 0.000 0.462 357 K N 3.436 123.885 120.400 0.081 0.000 2.472 357 K HA 0.051 4.373 4.320 0.003 0.000 0.280 357 K C 1.070 177.708 176.600 0.062 0.000 1.028 357 K CA -0.062 56.242 56.287 0.028 0.000 1.045 357 K CB 0.913 33.385 32.500 -0.047 0.000 0.902 357 K HN 0.613 nan 8.250 nan 0.000 0.478 358 L N 2.611 123.868 121.223 0.057 0.000 2.056 358 L HA -0.145 4.197 4.340 0.003 0.000 0.207 358 L C 1.597 178.496 176.870 0.049 0.000 1.078 358 L CA 1.637 56.516 54.840 0.066 0.000 0.749 358 L CB -0.473 41.616 42.059 0.051 0.000 0.901 358 L HN 0.566 nan 8.230 nan 0.000 0.433 359 E N -0.274 119.943 120.200 0.028 0.000 2.418 359 E HA -0.092 4.259 4.350 0.003 0.000 0.197 359 E C 0.577 177.188 176.600 0.018 0.000 1.026 359 E CA -0.037 56.374 56.400 0.018 0.000 0.862 359 E CB -0.260 29.444 29.700 0.006 0.000 0.799 359 E HN 0.248 nan 8.360 nan 0.000 0.518 360 D N 0.932 121.344 120.400 0.019 0.000 2.451 360 D HA -0.111 4.531 4.640 0.003 0.000 0.254 360 D C 0.798 177.131 176.300 0.055 0.000 1.204 360 D CA 0.305 54.316 54.000 0.020 0.000 0.896 360 D CB 0.657 41.461 40.800 0.006 0.000 1.136 360 D HN 0.193 nan 8.370 nan 0.000 0.499 361 E N 2.180 122.407 120.200 0.045 0.000 2.209 361 E HA -0.184 4.168 4.350 0.003 0.000 0.196 361 E C 1.267 177.920 176.600 0.088 0.000 0.993 361 E CA 1.004 57.436 56.400 0.054 0.000 0.819 361 E CB 0.352 30.075 29.700 0.039 0.000 0.745 361 E HN 0.431 nan 8.360 nan 0.000 0.477 362 T N -0.745 113.879 114.554 0.118 0.000 2.942 362 T HA -0.040 4.312 4.350 0.003 0.000 0.265 362 T C 1.607 176.473 174.700 0.276 0.000 1.062 362 T CA 0.806 63.019 62.100 0.189 0.000 1.139 362 T CB 0.208 69.209 68.868 0.221 0.000 0.883 362 T HN 0.009 nan 8.240 nan 0.000 0.468 363 V N 1.683 121.742 119.914 0.241 0.000 2.379 363 V HA -0.090 4.032 4.120 0.003 0.000 0.243 363 V C 2.751 179.000 176.094 0.259 0.000 1.035 363 V CA 1.711 64.174 62.300 0.273 0.000 1.035 363 V CB -0.742 31.204 31.823 0.205 0.000 0.673 363 V HN 0.598 nan 8.190 nan 0.000 0.457 364 S N 1.671 117.467 115.700 0.159 0.000 2.359 364 S HA -0.167 4.305 4.470 0.003 0.000 0.223 364 S C 2.060 176.694 174.600 0.057 0.000 1.039 364 S CA 1.766 60.023 58.200 0.094 0.000 1.042 364 S CB -1.204 62.022 63.200 0.044 0.000 0.915 364 S HN 0.554 nan 8.310 nan 0.000 0.439 365 G N -0.325 108.517 108.800 0.070 0.000 2.534 365 G HA2 0.019 3.981 3.960 0.003 0.000 0.217 365 G HA3 0.019 3.981 3.960 0.003 0.000 0.217 365 G C 1.362 176.353 174.900 0.151 0.000 1.128 365 G CA 1.070 46.204 45.100 0.057 0.000 0.784 365 G HN 0.572 nan 8.290 nan 0.000 0.542 366 T N -1.045 113.622 114.554 0.187 0.000 3.014 366 T HA 0.108 4.460 4.350 0.003 0.000 0.250 366 T C 1.054 175.922 174.700 0.279 0.000 1.060 366 T CA -0.216 61.999 62.100 0.193 0.000 1.040 366 T CB -0.331 68.587 68.868 0.084 0.000 0.971 366 T HN 0.167 nan 8.240 nan 0.000 0.497 367 C N 1.773 121.265 119.300 0.320 0.000 2.632 367 C HA 0.487 4.949 4.460 0.003 0.000 0.415 367 C C 1.852 176.905 174.990 0.106 0.000 1.332 367 C CA -0.403 58.716 59.018 0.168 0.000 1.874 367 C CB -0.181 27.658 27.740 0.165 0.000 2.596 367 C HN 0.355 nan 8.230 nan 0.000 0.590 368 V N 3.997 123.911 119.914 0.000 0.000 3.013 368 V HA 0.245 4.367 4.120 0.003 0.000 0.238 368 V C 1.025 177.116 176.094 -0.006 0.000 1.161 368 V CA 1.235 63.556 62.300 0.034 0.000 1.170 368 V CB 0.524 32.334 31.823 -0.021 0.000 0.917 368 V HN 0.918 nan 8.190 nan 0.000 0.478 369 T N 0.043 114.554 114.554 -0.072 0.000 2.900 369 T HA 0.657 5.008 4.350 0.003 0.000 0.303 369 T C -1.329 173.309 174.700 -0.103 0.000 1.142 369 T CA -0.627 61.435 62.100 -0.062 0.000 1.007 369 T CB 2.016 70.856 68.868 -0.048 0.000 1.156 369 T HN 0.297 nan 8.240 nan 0.000 0.490 370 R N 2.459 122.923 120.500 -0.061 0.000 2.535 370 R HA 0.395 4.737 4.340 0.003 0.000 0.274 370 R C -0.980 175.308 176.300 -0.021 0.000 1.090 370 R CA -0.287 55.780 56.100 -0.055 0.000 0.930 370 R CB 0.863 31.139 30.300 -0.039 0.000 1.223 370 R HN 0.806 nan 8.270 nan 0.000 0.441 371 D N 3.134 123.527 120.400 -0.012 0.000 2.811 371 D HA -0.185 4.456 4.640 0.003 0.000 0.231 371 D C 0.267 176.566 176.300 -0.002 0.000 1.157 371 D CA 2.173 56.173 54.000 0.001 0.000 0.716 371 D CB -0.812 39.993 40.800 0.009 0.000 1.077 371 D HN 1.104 nan 8.370 nan 0.000 0.428 372 G N -1.090 107.705 108.800 -0.007 0.000 2.248 372 G HA2 0.155 4.117 3.960 0.003 0.000 0.252 372 G HA3 0.155 4.117 3.960 0.003 0.000 0.252 372 G C 0.086 174.983 174.900 -0.005 0.000 1.085 372 G CA 0.349 45.446 45.100 -0.006 0.000 0.845 372 G HN 1.331 nan 8.290 nan 0.000 0.494 373 A N -0.599 122.217 122.820 -0.008 0.000 2.513 373 A HA 0.719 5.041 4.320 0.003 0.000 0.296 373 A C -0.260 177.320 177.584 -0.006 0.000 1.052 373 A CA -0.680 51.354 52.037 -0.004 0.000 0.714 373 A CB 0.952 19.952 19.000 -0.001 0.000 1.279 373 A HN 0.965 nan 8.150 nan 0.000 0.397 374 I N 2.434 123.003 120.570 -0.001 0.000 2.668 374 I HA 0.073 4.245 4.170 0.003 0.000 0.285 374 I C 1.244 177.370 176.117 0.016 0.000 1.168 374 I CA 0.794 62.097 61.300 0.006 0.000 1.424 374 I CB 1.000 39.005 38.000 0.009 0.000 1.377 374 I HN 0.457 nan 8.210 nan 0.000 0.560 375 V N 4.918 124.847 119.914 0.025 0.000 2.922 375 V HA 0.009 4.131 4.120 0.003 0.000 0.242 375 V C 1.035 177.153 176.094 0.040 0.000 1.094 375 V CA 0.306 62.619 62.300 0.023 0.000 1.106 375 V CB -0.531 31.298 31.823 0.010 0.000 0.799 375 V HN 0.666 nan 8.190 nan 0.000 0.474 376 H N 2.256 121.320 119.070 -0.010 0.000 2.929 376 H HA 0.064 4.622 4.556 0.003 0.000 0.317 376 H C -1.505 173.820 175.328 -0.005 0.000 1.031 376 H CA -1.386 54.660 56.048 -0.005 0.000 1.466 376 H CB 1.776 31.530 29.762 -0.013 0.000 1.482 376 H HN 0.058 nan 8.280 nan 0.000 0.561 377 P HA -0.170 nan 4.420 nan 0.000 0.218 377 P C 0.571 177.959 177.300 0.146 0.000 1.154 377 P CA 2.007 65.147 63.100 0.067 0.000 0.872 377 P CB 0.058 31.757 31.700 -0.003 0.000 0.790 378 A N -1.824 121.173 122.820 0.295 0.000 2.412 378 A HA 0.274 4.595 4.320 0.003 0.000 0.253 378 A C 0.627 178.235 177.584 0.040 0.000 1.334 378 A CA 0.267 52.379 52.037 0.125 0.000 0.929 378 A CB -1.103 17.946 19.000 0.080 0.000 0.983 378 A HN 0.123 nan 8.150 nan 0.000 0.508 379 L N 0.000 121.258 121.223 0.059 0.000 2.949 379 L HA 0.000 4.342 4.340 0.003 0.000 0.249 379 L CA 0.000 54.849 54.840 0.015 0.000 0.813 379 L CB 0.000 42.063 42.059 0.007 0.000 0.961 379 L HN 0.000 nan 8.230 nan 0.000 0.502