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 1ngj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILSG DK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.502 32.500 0.002 0.000 1.064 4 G N 0.143 108.944 108.800 0.001 0.000 2.568 4 G HA2 0.775 4.735 3.960 0.000 0.000 0.313 4 G HA3 0.775 4.735 3.960 0.000 0.000 0.313 4 G C -2.680 172.221 174.900 0.002 0.000 1.227 4 G CA -1.876 43.224 45.100 0.001 0.000 0.979 4 G HN 0.459 nan 8.290 nan 0.000 0.486 5 P HA 0.494 nan 4.420 nan 0.000 0.279 5 P C -0.303 177.002 177.300 0.007 0.000 1.252 5 P CA -0.240 62.863 63.100 0.006 0.000 0.811 5 P CB 1.301 33.002 31.700 0.001 0.000 1.035 6 A N 1.251 124.076 122.820 0.010 0.000 2.322 6 A HA 0.584 4.904 4.320 0.000 0.000 0.269 6 A C 0.062 177.646 177.584 0.001 0.000 1.094 6 A CA -0.298 51.740 52.037 0.002 0.000 0.807 6 A CB 0.101 19.099 19.000 -0.003 0.000 1.047 6 A HN 0.453 nan 8.150 nan 0.000 0.487 7 V N -1.028 118.881 119.914 -0.008 0.000 3.046 7 V HA 0.966 5.086 4.120 0.000 0.000 0.316 7 V C 0.213 176.293 176.094 -0.024 0.000 1.104 7 V CA -0.235 62.055 62.300 -0.017 0.000 1.006 7 V CB 1.564 33.375 31.823 -0.021 0.000 1.058 7 V HN 1.379 nan 8.190 nan 0.000 0.440 8 G N 1.418 110.198 108.800 -0.032 0.000 2.416 8 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 8 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 8 G C -1.074 173.808 174.900 -0.031 0.000 1.194 8 G CA -0.711 44.369 45.100 -0.033 0.000 0.922 8 G HN 0.807 nan 8.290 nan 0.000 0.467 9 I N 1.727 122.281 120.570 -0.027 0.000 2.447 9 I HA 0.208 4.378 4.170 0.000 0.000 0.287 9 I C -1.232 174.872 176.117 -0.021 0.000 1.023 9 I CA -0.846 60.441 61.300 -0.022 0.000 1.083 9 I CB 2.466 40.455 38.000 -0.018 0.000 1.245 9 I HN 0.371 nan 8.210 nan 0.000 0.434 10 D N 7.584 127.977 120.400 -0.012 0.000 2.380 10 D HA 0.212 4.852 4.640 0.000 0.000 0.230 10 D C -0.725 175.575 176.300 0.000 0.000 1.154 10 D CA -0.087 53.907 54.000 -0.011 0.000 0.859 10 D CB 1.066 41.870 40.800 0.006 0.000 1.045 10 D HN 0.411 nan 8.370 nan 0.000 0.495 11 L N 4.679 125.895 121.223 -0.013 0.000 2.328 11 L HA 0.477 4.817 4.340 0.000 0.000 0.280 11 L C 0.650 177.525 176.870 0.007 0.000 1.111 11 L CA -0.511 54.330 54.840 0.001 0.000 0.909 11 L CB 0.245 42.303 42.059 -0.003 0.000 1.277 11 L HN 0.457 nan 8.230 nan 0.000 0.433 12 G N 1.405 110.228 108.800 0.038 0.000 2.528 12 G HA2 0.234 4.194 3.960 0.000 0.000 0.289 12 G HA3 0.234 4.194 3.960 0.000 0.000 0.289 12 G C 0.753 175.701 174.900 0.079 0.000 1.192 12 G CA -0.237 44.899 45.100 0.060 0.000 0.921 12 G HN 0.545 nan 8.290 nan 0.000 0.512 13 T N -0.338 114.276 114.554 0.101 0.000 2.821 13 T HA -0.115 4.236 4.350 0.000 0.000 0.267 13 T C 2.524 177.308 174.700 0.140 0.000 1.046 13 T CA 2.212 64.390 62.100 0.131 0.000 1.139 13 T CB -0.173 68.785 68.868 0.150 0.000 0.871 13 T HN 0.722 nan 8.240 nan 0.000 0.454 14 T N -2.230 112.409 114.554 0.141 0.000 3.019 14 T HA 0.271 4.621 4.350 0.000 0.000 0.247 14 T C 0.050 174.666 174.700 -0.139 0.000 0.992 14 T CA -0.293 61.858 62.100 0.084 0.000 1.036 14 T CB 0.052 69.019 68.868 0.166 0.000 1.063 14 T HN 0.254 nan 8.240 nan 0.000 0.476 15 Y N 0.966 121.319 120.300 0.087 0.000 2.512 15 Y HA 0.728 5.278 4.550 0.000 0.000 0.348 15 Y C -0.158 175.766 175.900 0.040 0.000 0.990 15 Y CA -0.996 57.138 58.100 0.056 0.000 1.033 15 Y CB 2.656 41.136 38.460 0.034 0.000 1.259 15 Y HN 0.061 nan 8.280 nan 0.000 0.461 16 S N 0.883 116.687 115.700 0.174 0.000 2.600 16 S HA 0.740 5.210 4.470 0.000 0.000 0.300 16 S C -1.425 173.227 174.600 0.088 0.000 1.087 16 S CA -0.665 57.593 58.200 0.096 0.000 0.965 16 S CB 1.979 65.208 63.200 0.049 0.000 1.089 16 S HN 0.743 nan 8.310 nan 0.000 0.496 17 C N 2.067 121.395 119.300 0.047 0.000 2.985 17 C HA 0.793 5.253 4.460 0.000 0.000 0.314 17 C C -1.636 173.353 174.990 -0.002 0.000 1.215 17 C CA -0.274 58.759 59.018 0.025 0.000 1.414 17 C CB 0.386 28.143 27.740 0.028 0.000 1.842 17 C HN 0.707 nan 8.230 nan 0.000 0.477 18 V N 3.942 123.841 119.914 -0.024 0.000 2.604 18 V HA 0.950 5.070 4.120 0.000 0.000 0.305 18 V C 0.557 176.604 176.094 -0.079 0.000 1.043 18 V CA 0.040 62.312 62.300 -0.045 0.000 0.888 18 V CB 1.375 33.168 31.823 -0.050 0.000 0.995 18 V HN 1.258 nan 8.190 nan 0.000 0.429 19 G N 1.244 109.996 108.800 -0.081 0.000 2.619 19 G HA2 0.702 4.662 3.960 0.000 0.000 0.296 19 G HA3 0.702 4.662 3.960 0.000 0.000 0.296 19 G C -1.817 173.018 174.900 -0.108 0.000 1.334 19 G CA -0.880 44.147 45.100 -0.120 0.000 0.934 19 G HN 0.891 nan 8.290 nan 0.000 0.476 20 V N 1.352 121.188 119.914 -0.129 0.000 2.733 20 V HA 0.695 4.815 4.120 0.000 0.000 0.306 20 V C -1.651 174.411 176.094 -0.053 0.000 1.084 20 V CA -1.044 61.215 62.300 -0.069 0.000 0.905 20 V CB 1.626 33.411 31.823 -0.063 0.000 1.010 20 V HN 0.757 nan 8.190 nan 0.000 0.424 21 F N 6.104 125.965 119.950 -0.148 0.000 2.424 21 F HA 0.685 5.212 4.527 0.000 0.000 0.356 21 F C -0.051 175.676 175.800 -0.122 0.000 1.110 21 F CA 0.389 58.302 58.000 -0.145 0.000 1.161 21 F CB 0.878 39.806 39.000 -0.120 0.000 1.115 21 F HN 0.636 nan 8.300 nan 0.000 0.507 22 Q N 5.035 124.431 119.800 -0.673 0.000 2.280 22 Q HA 0.226 4.566 4.340 0.000 0.000 0.259 22 Q C -1.042 174.587 176.000 -0.619 0.000 0.964 22 Q CA -0.767 54.681 55.803 -0.592 0.000 0.844 22 Q CB 1.073 29.570 28.738 -0.401 0.000 1.334 22 Q HN 0.950 nan 8.270 nan 0.000 0.423 23 H N 1.729 120.550 119.070 -0.416 0.000 2.882 23 H HA -0.217 4.339 4.556 0.001 0.000 0.314 23 H C 0.819 175.924 175.328 -0.371 0.000 1.270 23 H CA 0.687 56.564 56.048 -0.285 0.000 1.165 23 H CB -1.204 28.453 29.762 -0.175 0.000 1.436 23 H HN 1.117 nan 8.280 nan 0.000 0.431 24 G N -0.060 108.427 108.800 -0.521 0.000 2.186 24 G HA2 -0.374 3.587 3.960 0.000 0.000 0.266 24 G HA3 -0.374 3.587 3.960 0.000 0.000 0.266 24 G C 0.166 174.891 174.900 -0.292 0.000 0.982 24 G CA 1.128 46.061 45.100 -0.278 0.000 0.670 24 G HN 0.577 nan 8.290 nan 0.000 0.533 25 K N -0.833 119.225 120.400 -0.570 0.000 2.426 25 K HA 0.660 4.980 4.320 0.000 0.000 0.251 25 K C -0.538 175.849 176.600 -0.355 0.000 0.941 25 K CA -1.009 55.120 56.287 -0.263 0.000 0.808 25 K CB 3.044 35.463 32.500 -0.136 0.000 1.265 25 K HN 0.006 nan 8.250 nan 0.000 0.432 26 V N 1.966 121.735 119.914 -0.242 0.000 2.394 26 V HA 0.225 4.345 4.120 0.000 0.000 0.282 26 V C -0.435 175.474 176.094 -0.307 0.000 1.031 26 V CA -0.493 61.587 62.300 -0.366 0.000 0.881 26 V CB 1.266 32.536 31.823 -0.921 0.000 0.982 26 V HN 0.705 nan 8.190 nan 0.000 0.451 27 E N 5.055 125.106 120.200 -0.248 0.000 2.145 27 E HA 0.420 4.770 4.350 0.000 0.000 0.270 27 E C -1.037 175.413 176.600 -0.249 0.000 0.906 27 E CA -0.493 55.779 56.400 -0.214 0.000 0.761 27 E CB 1.056 30.636 29.700 -0.199 0.000 1.116 27 E HN 0.428 nan 8.360 nan 0.000 0.408 28 I N 6.399 126.853 120.570 -0.194 0.000 2.312 28 I HA 0.237 4.408 4.170 0.000 0.000 0.291 28 I C 0.120 176.103 176.117 -0.224 0.000 1.031 28 I CA -0.593 60.611 61.300 -0.161 0.000 1.293 28 I CB 0.458 38.420 38.000 -0.063 0.000 1.403 28 I HN 0.638 nan 8.210 nan 0.000 0.484 29 I N 5.781 126.185 120.570 -0.276 0.000 2.452 29 I HA 0.245 4.415 4.170 0.000 0.000 0.287 29 I C 0.925 176.951 176.117 -0.153 0.000 1.079 29 I CA -0.116 60.983 61.300 -0.335 0.000 1.387 29 I CB 0.823 38.609 38.000 -0.356 0.000 1.404 29 I HN 0.605 nan 8.210 nan 0.000 0.522 30 A N 5.757 128.514 122.820 -0.104 0.000 2.322 30 A HA 0.442 4.762 4.320 0.000 0.000 0.269 30 A C 0.096 177.677 177.584 -0.004 0.000 1.094 30 A CA -0.628 51.390 52.037 -0.032 0.000 0.807 30 A CB 0.367 19.363 19.000 -0.006 0.000 1.047 30 A HN 0.842 nan 8.150 nan 0.000 0.487 31 N N 0.168 118.871 118.700 0.005 0.000 2.431 31 N HA 0.171 4.911 4.740 0.000 0.000 0.289 31 N C -0.006 175.515 175.510 0.019 0.000 1.277 31 N CA 0.208 53.265 53.050 0.013 0.000 0.972 31 N CB -0.265 38.228 38.487 0.010 0.000 1.143 31 N HN 0.552 nan 8.380 nan 0.000 0.578 32 D N -0.953 119.455 120.400 0.014 0.000 2.123 32 D HA -0.194 4.446 4.640 0.000 0.000 0.196 32 D C 1.207 177.513 176.300 0.010 0.000 0.992 32 D CA 1.495 55.503 54.000 0.013 0.000 0.833 32 D CB -0.171 40.633 40.800 0.006 0.000 0.954 32 D HN 0.572 nan 8.370 nan 0.000 0.455 33 Q N -0.545 119.259 119.800 0.007 0.000 2.444 33 Q HA 0.125 4.465 4.340 0.000 0.000 0.206 33 Q C 1.047 177.051 176.000 0.006 0.000 0.948 33 Q CA 0.496 56.302 55.803 0.005 0.000 0.946 33 Q CB 0.542 29.281 28.738 0.001 0.000 1.027 33 Q HN 0.470 nan 8.270 nan 0.000 0.513 34 G N 1.363 110.169 108.800 0.010 0.000 2.157 34 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 34 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 34 G C -0.156 174.747 174.900 0.005 0.000 0.979 34 G CA -0.154 44.952 45.100 0.010 0.000 0.650 34 G HN 0.247 nan 8.290 nan 0.000 0.529 35 N N -0.177 118.527 118.700 0.006 0.000 2.518 35 N HA 0.449 5.189 4.740 0.000 0.000 0.283 35 N C 1.261 176.771 175.510 0.001 0.000 1.119 35 N CA -0.365 52.688 53.050 0.004 0.000 0.983 35 N CB 0.862 39.361 38.487 0.021 0.000 1.139 35 N HN 0.307 nan 8.380 nan 0.000 0.465 36 R N -0.499 119.994 120.500 -0.011 0.000 2.299 36 R HA 0.040 4.380 4.340 0.000 0.000 0.197 36 R C 0.267 176.565 176.300 -0.004 0.000 0.971 36 R CA 0.552 56.641 56.100 -0.018 0.000 1.030 36 R CB 0.142 30.427 30.300 -0.025 0.000 0.932 36 R HN 0.692 nan 8.270 nan 0.000 0.477 37 T N -2.577 111.988 114.554 0.018 0.000 2.909 37 T HA 0.389 4.740 4.350 0.000 0.000 0.299 37 T C -0.379 174.422 174.700 0.167 0.000 1.073 37 T CA -0.837 61.309 62.100 0.078 0.000 0.999 37 T CB 2.405 71.298 68.868 0.042 0.000 1.098 37 T HN -0.030 nan 8.240 nan 0.000 0.477 38 T N 0.801 115.471 114.554 0.193 0.000 2.861 38 T HA 0.666 5.016 4.350 0.000 0.000 0.287 38 T C -3.091 171.657 174.700 0.081 0.000 1.003 38 T CA -2.245 59.943 62.100 0.146 0.000 0.977 38 T CB 1.259 70.156 68.868 0.049 0.000 0.996 38 T HN 0.420 nan 8.240 nan 0.000 0.448 39 P HA 0.143 nan 4.420 nan 0.000 0.264 39 P C -0.122 177.131 177.300 -0.078 0.000 1.183 39 P CA -0.052 62.810 63.100 -0.397 0.000 0.763 39 P CB 0.350 31.749 31.700 -0.500 0.000 0.807 40 S N 1.950 117.654 115.700 0.006 0.000 3.456 40 S HA 0.156 4.626 4.470 0.000 0.000 0.229 40 S C -0.352 174.318 174.600 0.116 0.000 1.416 40 S CA 0.105 58.339 58.200 0.056 0.000 1.197 40 S CB -1.180 62.041 63.200 0.034 0.000 1.201 40 S HN 0.314 nan 8.310 nan 0.000 0.479 41 Y N 0.363 120.583 120.300 -0.133 0.000 2.409 41 Y HA 0.587 5.137 4.550 0.000 0.000 0.339 41 Y C 0.080 175.872 175.900 -0.180 0.000 1.033 41 Y CA -1.280 56.749 58.100 -0.118 0.000 1.094 41 Y CB 1.333 39.726 38.460 -0.112 0.000 1.210 41 Y HN -0.031 nan 8.280 nan 0.000 0.456 42 V N 2.404 122.221 119.914 -0.162 0.000 2.638 42 V HA 0.887 5.008 4.120 0.000 0.000 0.306 42 V C -0.669 175.166 176.094 -0.431 0.000 1.052 42 V CA -1.018 61.068 62.300 -0.357 0.000 0.885 42 V CB 1.555 33.096 31.823 -0.471 0.000 0.999 42 V HN 0.853 nan 8.190 nan 0.000 0.424 43 A N 3.970 126.468 122.820 -0.536 0.000 2.414 43 A HA 0.966 5.286 4.320 0.000 0.000 0.306 43 A C -1.456 175.750 177.584 -0.630 0.000 1.054 43 A CA -0.401 51.398 52.037 -0.397 0.000 0.724 43 A CB 1.282 20.209 19.000 -0.121 0.000 1.267 43 A HN 0.616 nan 8.150 nan 0.000 0.418 44 F N 1.139 121.072 119.950 -0.029 0.000 2.467 44 F HA 0.643 5.169 4.527 -0.001 0.000 0.336 44 F C 0.966 176.859 175.800 0.155 0.000 1.123 44 F CA -0.065 57.948 58.000 0.021 0.000 0.964 44 F CB 2.644 41.651 39.000 0.011 0.000 1.136 44 F HN 0.735 nan 8.300 nan 0.000 0.447 45 T N -2.521 112.270 114.554 0.396 0.000 2.724 45 T HA 0.322 4.672 4.350 0.000 0.000 0.274 45 T C 0.522 175.376 174.700 0.256 0.000 0.984 45 T CA -0.714 61.548 62.100 0.270 0.000 1.024 45 T CB 1.413 70.379 68.868 0.162 0.000 1.320 45 T HN 0.338 nan 8.240 nan 0.000 0.555 46 D N 0.988 121.464 120.400 0.128 0.000 2.144 46 D HA -0.041 4.600 4.640 0.000 0.000 0.199 46 D C 2.102 178.404 176.300 0.004 0.000 0.984 46 D CA 2.216 56.242 54.000 0.043 0.000 0.834 46 D CB -0.393 40.425 40.800 0.030 0.000 0.955 46 D HN 0.829 nan 8.370 nan 0.000 0.465 47 T N -2.525 112.067 114.554 0.064 0.000 2.990 47 T HA 0.138 4.489 4.350 0.000 0.000 0.250 47 T C 0.712 175.498 174.700 0.144 0.000 1.041 47 T CA -0.217 61.918 62.100 0.059 0.000 1.010 47 T CB 0.744 69.641 68.868 0.048 0.000 1.003 47 T HN 0.363 nan 8.240 nan 0.000 0.499 48 E N 0.195 120.557 120.200 0.270 0.000 2.442 48 E HA 0.445 4.795 4.350 0.000 0.000 0.278 48 E C -1.479 175.300 176.600 0.298 0.000 1.082 48 E CA -1.336 55.257 56.400 0.322 0.000 0.861 48 E CB 1.298 31.080 29.700 0.136 0.000 1.462 48 E HN 0.108 nan 8.360 nan 0.000 0.458 49 R N 1.302 121.831 120.500 0.049 0.000 2.360 49 R HA 0.404 4.744 4.340 0.000 0.000 0.318 49 R C -1.413 174.748 176.300 -0.231 0.000 0.950 49 R CA -0.668 55.270 56.100 -0.271 0.000 0.837 49 R CB 0.788 30.859 30.300 -0.382 0.000 1.165 49 R HN 0.348 nan 8.270 nan 0.000 0.458 50 L N 5.997 127.054 121.223 -0.278 0.000 2.322 50 L HA 0.563 4.903 4.340 0.000 0.000 0.279 50 L C -0.112 176.617 176.870 -0.234 0.000 1.036 50 L CA -0.729 53.999 54.840 -0.187 0.000 0.807 50 L CB 1.526 43.515 42.059 -0.117 0.000 1.226 50 L HN 0.639 nan 8.230 nan 0.000 0.433 51 I N 1.263 121.739 120.570 -0.158 0.000 2.582 51 I HA 0.678 4.848 4.170 0.000 0.000 0.292 51 I C 0.669 176.737 176.117 -0.080 0.000 1.066 51 I CA -0.414 60.802 61.300 -0.141 0.000 1.053 51 I CB 1.913 39.826 38.000 -0.144 0.000 1.241 51 I HN 0.724 nan 8.210 nan 0.000 0.421 52 G N 4.653 113.420 108.800 -0.054 0.000 2.509 52 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 52 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 52 G C 0.426 175.286 174.900 -0.066 0.000 1.152 52 G CA 0.360 45.434 45.100 -0.044 0.000 0.951 52 G HN 0.576 nan 8.290 nan 0.000 0.559 53 D N 0.806 121.171 120.400 -0.058 0.000 2.104 53 D HA -0.047 4.593 4.640 0.000 0.000 0.194 53 D C 2.878 179.137 176.300 -0.068 0.000 0.994 53 D CA 2.461 56.421 54.000 -0.067 0.000 0.830 53 D CB -0.784 39.997 40.800 -0.032 0.000 0.959 53 D HN 0.869 nan 8.370 nan 0.000 0.452 54 A N 1.156 123.947 122.820 -0.049 0.000 1.948 54 A HA -0.147 4.174 4.320 0.000 0.000 0.220 54 A C 2.313 179.870 177.584 -0.044 0.000 1.177 54 A CA 2.482 54.494 52.037 -0.042 0.000 0.636 54 A CB -0.590 18.387 19.000 -0.038 0.000 0.815 54 A HN 0.278 nan 8.150 nan 0.000 0.449 55 A N -0.464 122.325 122.820 -0.051 0.000 1.854 55 A HA -0.099 4.221 4.320 0.000 0.000 0.214 55 A C 2.130 179.716 177.584 0.002 0.000 1.192 55 A CA 1.840 53.864 52.037 -0.021 0.000 0.611 55 A CB -0.451 18.547 19.000 -0.004 0.000 0.832 55 A HN 0.512 nan 8.150 nan 0.000 0.442 56 K N -0.185 120.145 120.400 -0.116 0.000 2.147 56 K HA -0.122 4.198 4.320 0.000 0.000 0.205 56 K C 0.702 177.207 176.600 -0.158 0.000 1.049 56 K CA 1.312 57.412 56.287 -0.311 0.000 0.936 56 K CB -0.155 31.954 32.500 -0.652 0.000 0.722 56 K HN 0.360 nan 8.250 nan 0.000 0.446 57 N N 1.365 120.006 118.700 -0.100 0.000 2.567 57 N HA -0.104 4.636 4.740 0.000 0.000 0.195 57 N C 0.108 175.606 175.510 -0.020 0.000 1.242 57 N CA 0.702 53.719 53.050 -0.055 0.000 0.884 57 N CB 0.500 38.962 38.487 -0.042 0.000 1.007 57 N HN 0.464 nan 8.380 nan 0.000 0.450 58 Q N -2.907 116.892 119.800 -0.002 0.000 1.985 58 Q HA 0.197 4.538 4.340 0.000 0.000 0.199 58 Q C 0.831 176.867 176.000 0.060 0.000 0.776 58 Q CA -0.177 55.642 55.803 0.027 0.000 0.988 58 Q CB -0.533 28.221 28.738 0.027 0.000 1.224 58 Q HN -0.075 nan 8.270 nan 0.000 0.432 59 V N 0.714 120.671 119.914 0.073 0.000 2.392 59 V HA -0.170 3.950 4.120 0.000 0.000 0.249 59 V C 2.011 178.178 176.094 0.122 0.000 1.059 59 V CA 2.437 64.817 62.300 0.134 0.000 1.051 59 V CB -0.415 31.513 31.823 0.176 0.000 0.658 59 V HN 0.586 nan 8.190 nan 0.000 0.455 60 A N -1.074 121.797 122.820 0.084 0.000 2.121 60 A HA -0.101 4.219 4.320 0.000 0.000 0.218 60 A C 2.174 179.804 177.584 0.076 0.000 1.154 60 A CA 1.960 54.044 52.037 0.078 0.000 0.679 60 A CB -0.428 18.605 19.000 0.055 0.000 0.795 60 A HN 0.627 nan 8.150 nan 0.000 0.458 61 M N -1.769 117.875 119.600 0.073 0.000 2.466 61 M HA 0.122 4.602 4.480 0.000 0.000 0.265 61 M C 0.350 176.700 176.300 0.082 0.000 1.122 61 M CA 0.765 56.105 55.300 0.067 0.000 1.157 61 M CB 0.517 33.150 32.600 0.054 0.000 1.352 61 M HN 0.337 nan 8.290 nan 0.000 0.464 62 N N 0.300 119.061 118.700 0.101 0.000 2.723 62 N HA 0.234 4.974 4.740 0.000 0.000 0.290 62 N C -2.201 173.403 175.510 0.157 0.000 1.882 62 N CA -1.792 51.330 53.050 0.120 0.000 0.851 62 N CB 0.636 39.192 38.487 0.114 0.000 1.234 62 N HN 0.081 nan 8.380 nan 0.000 0.491 63 P HA -0.124 nan 4.420 nan 0.000 0.218 63 P C 0.930 178.378 177.300 0.248 0.000 1.148 63 P CA 1.405 64.634 63.100 0.215 0.000 0.822 63 P CB 0.085 31.894 31.700 0.183 0.000 0.784 64 T N -4.824 109.851 114.554 0.201 0.000 3.067 64 T HA 0.107 4.457 4.350 0.000 0.000 0.257 64 T C 1.349 176.185 174.700 0.227 0.000 1.105 64 T CA 0.395 62.622 62.100 0.211 0.000 1.104 64 T CB -0.613 68.346 68.868 0.153 0.000 0.925 64 T HN 0.006 nan 8.240 nan 0.000 0.498 65 N N 1.007 119.835 118.700 0.213 0.000 2.204 65 N HA 0.133 4.873 4.740 0.000 0.000 0.219 65 N C -0.591 175.051 175.510 0.221 0.000 1.151 65 N CA 0.050 53.241 53.050 0.236 0.000 0.867 65 N CB 1.126 39.758 38.487 0.242 0.000 1.043 65 N HN 0.323 nan 8.380 nan 0.000 0.516 66 T N 1.323 115.985 114.554 0.179 0.000 2.788 66 T HA 0.377 4.727 4.350 0.000 0.000 0.296 66 T C 0.220 174.920 174.700 -0.001 0.000 1.009 66 T CA -0.341 61.827 62.100 0.114 0.000 0.949 66 T CB 2.001 70.996 68.868 0.211 0.000 0.946 66 T HN -0.264 nan 8.240 nan 0.000 0.453 67 V N 5.725 125.474 119.914 -0.275 0.000 2.539 67 V HA 0.795 4.915 4.120 0.000 0.000 0.292 67 V C -0.280 175.414 176.094 -0.667 0.000 1.045 67 V CA -0.665 61.161 62.300 -0.791 0.000 0.945 67 V CB 0.585 31.954 31.823 -0.757 0.000 0.993 67 V HN 0.874 nan 8.190 nan 0.000 0.464 68 F N 0.020 119.432 119.950 -0.896 0.000 2.789 68 F HA 0.695 5.223 4.527 0.000 0.000 0.319 68 F C -0.050 175.493 175.800 -0.428 0.000 1.168 68 F CA -1.303 56.246 58.000 -0.751 0.000 0.934 68 F CB 0.911 39.211 39.000 -1.167 0.000 1.375 68 F HN 0.407 nan 8.300 nan 0.000 0.480 69 D N -0.217 120.220 120.400 0.062 0.000 2.911 69 D HA -0.195 4.445 4.640 0.000 0.000 0.227 69 D C 1.284 177.550 176.300 -0.056 0.000 1.164 69 D CA 1.099 55.181 54.000 0.136 0.000 0.782 69 D CB -1.194 39.865 40.800 0.432 0.000 1.094 69 D HN 0.947 nan 8.370 nan 0.000 0.425 70 A N -0.037 122.688 122.820 -0.159 0.000 2.070 70 A HA -0.206 4.114 4.320 0.000 0.000 0.220 70 A C 2.051 179.638 177.584 0.005 0.000 1.159 70 A CA 1.912 53.860 52.037 -0.148 0.000 0.656 70 A CB -0.222 18.680 19.000 -0.163 0.000 0.800 70 A HN 0.326 nan 8.150 nan 0.000 0.453 71 K N -0.275 120.174 120.400 0.082 0.000 2.211 71 K HA -0.074 4.246 4.320 0.000 0.000 0.203 71 K C 1.994 178.733 176.600 0.232 0.000 1.050 71 K CA 0.938 57.333 56.287 0.180 0.000 0.945 71 K CB -0.102 32.514 32.500 0.193 0.000 0.732 71 K HN 0.470 nan 8.250 nan 0.000 0.451 72 R N -0.181 120.462 120.500 0.238 0.000 2.236 72 R HA -0.026 4.315 4.340 0.000 0.000 0.208 72 R C 1.610 178.058 176.300 0.247 0.000 1.036 72 R CA 0.373 56.650 56.100 0.295 0.000 1.001 72 R CB 0.097 30.675 30.300 0.464 0.000 0.896 72 R HN 0.129 nan 8.270 nan 0.000 0.464 73 L N 0.686 122.011 121.223 0.171 0.000 2.200 73 L HA 0.170 4.510 4.340 0.000 0.000 0.200 73 L C 1.221 178.124 176.870 0.054 0.000 1.072 73 L CA 0.300 55.213 54.840 0.121 0.000 0.787 73 L CB -0.573 41.517 42.059 0.052 0.000 0.957 73 L HN 0.085 nan 8.230 nan 0.000 0.459 74 I N 0.971 121.561 120.570 0.033 0.000 3.163 74 I HA -0.171 4.000 4.170 0.000 0.000 0.332 74 I C 1.434 177.502 176.117 -0.082 0.000 1.205 74 I CA 1.380 62.679 61.300 -0.001 0.000 1.473 74 I CB 0.233 38.255 38.000 0.035 0.000 1.300 74 I HN 0.654 nan 8.210 nan 0.000 0.532 75 G N 5.546 114.309 108.800 -0.061 0.000 2.180 75 G HA2 -0.338 3.622 3.960 0.000 0.000 0.263 75 G HA3 -0.338 3.622 3.960 0.000 0.000 0.263 75 G C 0.446 175.297 174.900 -0.082 0.000 0.989 75 G CA 0.702 45.747 45.100 -0.092 0.000 0.692 75 G HN 0.728 nan 8.290 nan 0.000 0.526 76 R N -0.558 119.918 120.500 -0.040 0.000 2.782 76 R HA 0.718 5.058 4.340 0.000 0.000 0.258 76 R C 0.550 176.873 176.300 0.038 0.000 1.055 76 R CA -0.978 55.115 56.100 -0.012 0.000 1.065 76 R CB 0.804 31.104 30.300 -0.001 0.000 1.172 76 R HN 0.259 nan 8.270 nan 0.000 0.510 77 R N 0.953 121.481 120.500 0.046 0.000 2.643 77 R HA 0.174 4.515 4.340 0.000 0.000 0.272 77 R C 0.620 176.996 176.300 0.126 0.000 0.995 77 R CA -0.447 55.709 56.100 0.093 0.000 1.032 77 R CB 0.643 30.988 30.300 0.075 0.000 1.126 77 R HN 0.548 nan 8.270 nan 0.000 0.505 78 F N 2.101 122.080 119.950 0.049 0.000 2.146 78 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 78 F C 1.829 177.652 175.800 0.038 0.000 1.096 78 F CA 1.918 59.951 58.000 0.055 0.000 1.275 78 F CB 0.107 39.138 39.000 0.051 0.000 1.008 78 F HN 0.625 nan 8.300 nan 0.000 0.480 79 D N -0.845 119.674 120.400 0.199 0.000 2.351 79 D HA -0.187 4.453 4.640 0.000 0.000 0.216 79 D C 0.213 176.517 176.300 0.006 0.000 0.968 79 D CA 0.453 54.515 54.000 0.103 0.000 0.899 79 D CB -1.043 39.822 40.800 0.108 0.000 0.907 79 D HN 0.329 nan 8.370 nan 0.000 0.514 80 D N 0.661 121.053 120.400 -0.014 0.000 2.487 80 D HA 0.099 4.740 4.640 0.000 0.000 0.243 80 D C 1.154 177.416 176.300 -0.064 0.000 1.154 80 D CA 0.104 54.088 54.000 -0.027 0.000 0.876 80 D CB 1.455 42.246 40.800 -0.015 0.000 1.161 80 D HN 0.087 nan 8.370 nan 0.000 0.478 81 A N 3.842 126.634 122.820 -0.046 0.000 1.978 81 A HA -0.159 4.161 4.320 0.000 0.000 0.220 81 A C 2.244 179.785 177.584 -0.071 0.000 1.170 81 A CA 1.054 53.055 52.037 -0.060 0.000 0.636 81 A CB -0.319 18.659 19.000 -0.038 0.000 0.810 81 A HN 0.554 nan 8.150 nan 0.000 0.448 82 V N -0.411 119.479 119.914 -0.040 0.000 2.233 82 V HA -0.270 3.850 4.120 0.000 0.000 0.247 82 V C 2.565 178.623 176.094 -0.060 0.000 1.050 82 V CA 2.143 64.433 62.300 -0.017 0.000 1.010 82 V CB -1.055 30.788 31.823 0.032 0.000 0.637 82 V HN 0.379 nan 8.190 nan 0.000 0.444 83 V N -0.321 119.556 119.914 -0.060 0.000 2.282 83 V HA -0.316 3.804 4.120 0.000 0.000 0.249 83 V C 2.655 178.612 176.094 -0.228 0.000 1.057 83 V CA 2.050 64.297 62.300 -0.087 0.000 1.032 83 V CB -0.817 30.935 31.823 -0.120 0.000 0.645 83 V HN 0.538 nan 8.190 nan 0.000 0.447 84 Q N -0.013 119.632 119.800 -0.259 0.000 2.112 84 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 84 Q C 2.516 178.350 176.000 -0.276 0.000 0.987 84 Q CA 2.235 57.873 55.803 -0.275 0.000 0.858 84 Q CB -0.693 27.923 28.738 -0.202 0.000 0.905 84 Q HN 0.689 nan 8.270 nan 0.000 0.420 85 S N 1.232 116.783 115.700 -0.248 0.000 2.345 85 S HA -0.114 4.357 4.470 0.000 0.000 0.220 85 S C 1.512 175.840 174.600 -0.453 0.000 1.031 85 S CA 1.136 59.167 58.200 -0.281 0.000 0.996 85 S CB -0.232 62.858 63.200 -0.184 0.000 0.882 85 S HN 0.327 nan 8.310 nan 0.000 0.445 86 D N 2.389 122.508 120.400 -0.468 0.000 2.116 86 D HA -0.145 4.495 4.640 0.000 0.000 0.193 86 D C 2.036 177.537 176.300 -1.331 0.000 0.998 86 D CA 1.396 54.905 54.000 -0.818 0.000 0.836 86 D CB -0.500 39.786 40.800 -0.856 0.000 0.951 86 D HN 0.540 nan 8.370 nan 0.000 0.449 87 M N -0.473 118.545 119.600 -0.970 0.000 2.346 87 M HA -0.074 4.406 4.480 0.000 0.000 0.263 87 M C 1.373 177.378 176.300 -0.491 0.000 1.064 87 M CA 1.347 56.330 55.300 -0.528 0.000 1.083 87 M CB -0.259 32.298 32.600 -0.071 0.000 1.399 87 M HN -0.250 nan 8.290 nan 0.000 0.435 88 K N 0.426 120.424 120.400 -0.670 0.000 2.442 88 K HA -0.068 4.252 4.320 0.000 0.000 0.198 88 K C 1.008 177.205 176.600 -0.672 0.000 1.042 88 K CA 0.990 56.889 56.287 -0.646 0.000 0.958 88 K CB -0.314 31.743 32.500 -0.738 0.000 0.766 88 K HN 0.674 nan 8.250 nan 0.000 0.474 89 H N -2.531 116.333 119.070 -0.344 0.000 2.893 89 H HA 0.090 4.646 4.556 0.000 0.000 0.270 89 H C -0.028 175.213 175.328 -0.146 0.000 1.095 89 H CA -0.368 55.541 56.048 -0.233 0.000 1.186 89 H CB 0.194 29.815 29.762 -0.235 0.000 1.562 89 H HN 0.010 nan 8.280 nan 0.000 0.536 90 W N 4.143 125.293 121.300 -0.249 0.000 2.338 90 W HA 0.246 4.906 4.660 0.001 0.000 0.307 90 W C -1.487 174.714 176.519 -0.530 0.000 1.167 90 W CA -2.584 54.388 57.345 -0.621 0.000 1.208 90 W CB 0.813 29.489 29.460 -1.306 0.000 1.228 90 W HN 0.030 nan 8.180 nan 0.000 0.499 91 P HA -0.069 nan 4.420 nan 0.000 0.236 91 P C 0.009 177.340 177.300 0.051 0.000 1.177 91 P CA 0.656 63.786 63.100 0.050 0.000 0.773 91 P CB 0.084 31.919 31.700 0.226 0.000 0.878 92 F N -1.507 118.488 119.950 0.074 0.000 2.440 92 F HA 0.611 5.138 4.527 0.001 0.000 0.328 92 F C 0.493 176.314 175.800 0.034 0.000 1.070 92 F CA -2.024 55.986 58.000 0.017 0.000 1.011 92 F CB 0.066 39.013 39.000 -0.088 0.000 1.226 92 F HN -0.382 nan 8.300 nan 0.000 0.491 93 M N 2.581 122.333 119.600 0.253 0.000 2.211 93 M HA 0.353 4.834 4.480 0.000 0.000 0.356 93 M C -0.809 175.625 176.300 0.223 0.000 1.216 93 M CA -0.456 54.946 55.300 0.170 0.000 1.134 93 M CB 1.416 34.084 32.600 0.114 0.000 1.564 93 M HN 0.654 nan 8.290 nan 0.000 0.463 94 V N 6.275 126.312 119.914 0.206 0.000 2.482 94 V HA 0.611 4.732 4.120 0.000 0.000 0.295 94 V C -0.792 175.491 176.094 0.316 0.000 1.026 94 V CA -0.595 61.860 62.300 0.258 0.000 0.856 94 V CB 1.713 33.721 31.823 0.308 0.000 1.001 94 V HN 0.692 nan 8.190 nan 0.000 0.424 95 V N 4.010 124.050 119.914 0.210 0.000 2.975 95 V HA 0.723 4.843 4.120 0.000 0.000 0.318 95 V C -0.176 175.836 176.094 -0.137 0.000 1.077 95 V CA -0.833 61.499 62.300 0.054 0.000 1.000 95 V CB 1.989 33.779 31.823 -0.054 0.000 1.066 95 V HN 0.852 nan 8.190 nan 0.000 0.452 96 N N 1.916 120.201 118.700 -0.692 0.000 2.455 96 N HA 0.294 5.034 4.740 0.000 0.000 0.280 96 N C -1.232 174.073 175.510 -0.341 0.000 1.055 96 N CA -0.124 52.390 53.050 -0.893 0.000 0.961 96 N CB 1.382 38.998 38.487 -1.452 0.000 1.121 96 N HN 0.996 nan 8.380 nan 0.000 0.476 97 D N 3.011 123.324 120.400 -0.145 0.000 2.378 97 D HA 0.302 4.942 4.640 0.000 0.000 0.265 97 D C -0.439 175.870 176.300 0.015 0.000 1.229 97 D CA -0.292 53.676 54.000 -0.053 0.000 0.914 97 D CB 0.208 41.001 40.800 -0.012 0.000 1.140 97 D HN 0.707 nan 8.370 nan 0.000 0.516 98 A N 2.412 125.216 122.820 -0.028 0.000 2.872 98 A HA -0.084 4.236 4.320 0.000 0.000 0.273 98 A C 1.463 179.057 177.584 0.017 0.000 1.442 98 A CA 1.760 53.795 52.037 -0.004 0.000 0.801 98 A CB -1.920 17.090 19.000 0.017 0.000 1.031 98 A HN 1.431 nan 8.150 nan 0.000 0.582 99 G N -2.237 106.570 108.800 0.012 0.000 2.279 99 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 99 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 99 G C 0.216 175.200 174.900 0.140 0.000 1.015 99 G CA 0.397 45.539 45.100 0.071 0.000 0.621 99 G HN 1.181 nan 8.290 nan 0.000 0.506 100 R N 1.969 122.552 120.500 0.139 0.000 2.357 100 R HA 0.418 4.758 4.340 0.000 0.000 0.296 100 R C -2.461 174.007 176.300 0.280 0.000 1.052 100 R CA -1.408 54.817 56.100 0.208 0.000 0.988 100 R CB 1.356 31.789 30.300 0.221 0.000 1.025 100 R HN 0.267 nan 8.270 nan 0.000 0.469 101 P HA 0.216 nan 4.420 nan 0.000 0.278 101 P C -1.041 176.413 177.300 0.256 0.000 1.238 101 P CA -0.304 63.038 63.100 0.403 0.000 0.794 101 P CB 1.187 33.099 31.700 0.354 0.000 0.955 102 K N 1.032 121.529 120.400 0.162 0.000 2.498 102 K HA 0.440 4.760 4.320 0.000 0.000 0.254 102 K C -1.037 175.584 176.600 0.035 0.000 0.933 102 K CA -1.066 55.224 56.287 0.006 0.000 0.806 102 K CB 2.496 34.872 32.500 -0.206 0.000 1.301 102 K HN 0.132 nan 8.250 nan 0.000 0.432 103 V N 2.548 122.469 119.914 0.012 0.000 2.432 103 V HA 0.168 4.288 4.120 0.000 0.000 0.275 103 V C -0.086 176.013 176.094 0.009 0.000 1.043 103 V CA -0.408 61.911 62.300 0.033 0.000 0.925 103 V CB 1.199 32.977 31.823 -0.076 0.000 0.985 103 V HN 0.687 nan 8.190 nan 0.000 0.466 104 Q N 4.005 123.824 119.800 0.033 0.000 2.325 104 Q HA 0.666 5.006 4.340 0.000 0.000 0.262 104 Q C -0.915 175.092 176.000 0.013 0.000 0.968 104 Q CA -0.459 55.331 55.803 -0.021 0.000 0.877 104 Q CB 1.837 30.563 28.738 -0.021 0.000 1.253 104 Q HN 0.780 nan 8.270 nan 0.000 0.448 105 V N 0.235 120.123 119.914 -0.045 0.000 3.126 105 V HA 0.628 4.748 4.120 0.000 0.000 0.314 105 V C -0.995 175.086 176.094 -0.022 0.000 1.138 105 V CA -1.027 61.266 62.300 -0.011 0.000 1.034 105 V CB 1.984 33.766 31.823 -0.068 0.000 1.075 105 V HN 0.849 nan 8.190 nan 0.000 0.442 106 E N 0.927 121.163 120.200 0.061 0.000 2.114 106 E HA 0.401 4.751 4.350 0.000 0.000 0.266 106 E C -2.227 174.485 176.600 0.188 0.000 0.896 106 E CA -0.641 55.807 56.400 0.080 0.000 0.750 106 E CB 1.408 31.154 29.700 0.078 0.000 1.121 106 E HN 0.761 nan 8.360 nan 0.000 0.413 107 Y N 4.317 124.617 120.300 0.001 0.000 2.331 107 Y HA 0.248 4.798 4.550 0.000 0.000 0.334 107 Y C -0.412 175.521 175.900 0.056 0.000 0.960 107 Y CA -1.337 56.808 58.100 0.074 0.000 1.130 107 Y CB 0.836 39.331 38.460 0.058 0.000 1.164 107 Y HN 0.632 nan 8.280 nan 0.000 0.458 108 K N 4.875 125.123 120.400 -0.253 0.000 3.148 108 K HA -0.246 4.074 4.320 0.000 0.000 0.267 108 K C 0.983 177.495 176.600 -0.147 0.000 0.996 108 K CA 0.933 57.036 56.287 -0.306 0.000 0.737 108 K CB -1.577 30.574 32.500 -0.581 0.000 1.308 108 K HN 1.320 nan 8.250 nan 0.000 0.470 109 G N -0.638 108.129 108.800 -0.056 0.000 2.377 109 G HA2 -0.326 3.634 3.960 0.000 0.000 0.250 109 G HA3 -0.326 3.634 3.960 0.000 0.000 0.250 109 G C -0.048 174.833 174.900 -0.031 0.000 1.039 109 G CA 0.702 45.782 45.100 -0.033 0.000 0.625 109 G HN 0.373 nan 8.290 nan 0.000 0.526 110 E N 1.234 121.405 120.200 -0.048 0.000 2.266 110 E HA 0.508 4.858 4.350 0.000 0.000 0.277 110 E C -0.084 176.498 176.600 -0.030 0.000 1.018 110 E CA -0.166 56.208 56.400 -0.043 0.000 0.840 110 E CB 1.079 30.745 29.700 -0.057 0.000 1.082 110 E HN 0.157 nan 8.360 nan 0.000 0.395 111 T N 3.406 117.932 114.554 -0.046 0.000 2.761 111 T HA 0.310 4.660 4.350 0.000 0.000 0.296 111 T C 0.093 174.721 174.700 -0.121 0.000 0.934 111 T CA -0.241 61.821 62.100 -0.063 0.000 1.091 111 T CB 0.400 69.234 68.868 -0.058 0.000 0.896 111 T HN 0.132 nan 8.240 nan 0.000 0.515 112 K N 1.772 122.066 120.400 -0.176 0.000 2.435 112 K HA 0.666 4.986 4.320 0.000 0.000 0.251 112 K C -0.504 175.813 176.600 -0.471 0.000 0.954 112 K CA -0.890 55.188 56.287 -0.349 0.000 0.820 112 K CB 1.996 34.261 32.500 -0.391 0.000 1.292 112 K HN 0.640 nan 8.250 nan 0.000 0.436 113 S N 0.953 116.270 115.700 -0.637 0.000 2.566 113 S HA 0.768 5.238 4.470 0.000 0.000 0.298 113 S C -0.997 173.085 174.600 -0.864 0.000 1.083 113 S CA -0.766 57.105 58.200 -0.549 0.000 0.978 113 S CB 0.693 63.674 63.200 -0.365 0.000 1.073 113 S HN 0.386 nan 8.310 nan 0.000 0.491 114 F N 0.152 119.932 119.950 -0.283 0.000 2.588 114 F HA 0.500 5.026 4.527 -0.001 0.000 0.310 114 F C -0.845 174.816 175.800 -0.231 0.000 1.082 114 F CA -1.001 56.852 58.000 -0.246 0.000 0.929 114 F CB 1.252 40.158 39.000 -0.157 0.000 1.254 114 F HN 0.562 nan 8.300 nan 0.000 0.455 115 Y N 3.419 123.804 120.300 0.141 0.000 2.336 115 Y HA 0.192 4.743 4.550 0.002 0.000 0.331 115 Y C -1.254 174.680 175.900 0.058 0.000 1.211 115 Y CA -1.827 56.316 58.100 0.072 0.000 1.346 115 Y CB 0.304 38.793 38.460 0.048 0.000 1.271 115 Y HN 0.325 nan 8.280 nan 0.000 0.538 116 P HA -0.265 nan 4.420 nan 0.000 0.217 116 P C 0.771 178.105 177.300 0.056 0.000 1.151 116 P CA 2.086 65.226 63.100 0.067 0.000 0.849 116 P CB 0.256 31.989 31.700 0.055 0.000 0.787 117 E N 0.750 121.005 120.200 0.092 0.000 2.268 117 E HA -0.174 4.176 4.350 0.000 0.000 0.195 117 E C 1.656 178.293 176.600 0.061 0.000 0.995 117 E CA 0.980 57.416 56.400 0.060 0.000 0.836 117 E CB -0.739 28.987 29.700 0.044 0.000 0.763 117 E HN 0.419 nan 8.360 nan 0.000 0.491 118 E N 0.996 121.260 120.200 0.107 0.000 2.112 118 E HA -0.057 4.293 4.350 0.000 0.000 0.190 118 E C 2.341 178.924 176.600 -0.028 0.000 0.979 118 E CA 0.950 57.404 56.400 0.090 0.000 0.814 118 E CB 0.089 29.925 29.700 0.227 0.000 0.762 118 E HN 0.078 nan 8.360 nan 0.000 0.460 119 V N 1.201 121.076 119.914 -0.065 0.000 2.295 119 V HA -0.239 3.882 4.120 0.000 0.000 0.246 119 V C 2.260 178.281 176.094 -0.121 0.000 1.049 119 V CA 1.882 64.085 62.300 -0.161 0.000 1.024 119 V CB -0.447 31.263 31.823 -0.187 0.000 0.648 119 V HN 0.184 nan 8.190 nan 0.000 0.447 120 S N 0.774 116.433 115.700 -0.068 0.000 2.419 120 S HA -0.176 4.294 4.470 0.000 0.000 0.233 120 S C 2.203 176.781 174.600 -0.037 0.000 1.016 120 S CA 1.556 59.730 58.200 -0.044 0.000 0.974 120 S CB -0.356 62.840 63.200 -0.007 0.000 0.786 120 S HN 0.836 nan 8.310 nan 0.000 0.492 121 S N 1.465 117.147 115.700 -0.030 0.000 2.423 121 S HA -0.007 4.463 4.470 0.000 0.000 0.231 121 S C 1.799 176.373 174.600 -0.044 0.000 1.014 121 S CA 0.801 58.988 58.200 -0.022 0.000 0.965 121 S CB -0.458 62.741 63.200 -0.002 0.000 0.785 121 S HN 0.394 nan 8.310 nan 0.000 0.495 122 M N 1.035 120.587 119.600 -0.079 0.000 2.099 122 M HA -0.033 4.447 4.480 0.000 0.000 0.262 122 M C 2.262 178.507 176.300 -0.092 0.000 1.067 122 M CA 1.380 56.616 55.300 -0.107 0.000 1.124 122 M CB -0.569 31.921 32.600 -0.183 0.000 1.353 122 M HN 0.232 nan 8.290 nan 0.000 0.410 123 V N 0.232 120.095 119.914 -0.086 0.000 2.343 123 V HA -0.247 3.873 4.120 0.000 0.000 0.247 123 V C 2.289 178.359 176.094 -0.038 0.000 1.051 123 V CA 1.293 63.556 62.300 -0.061 0.000 1.036 123 V CB -0.629 31.164 31.823 -0.049 0.000 0.654 123 V HN 0.344 nan 8.190 nan 0.000 0.451 124 L N 0.066 121.270 121.223 -0.032 0.000 2.046 124 L HA -0.153 4.187 4.340 0.000 0.000 0.208 124 L C 2.600 179.457 176.870 -0.020 0.000 1.077 124 L CA 2.241 57.069 54.840 -0.020 0.000 0.747 124 L CB -1.532 40.519 42.059 -0.014 0.000 0.896 124 L HN 0.348 nan 8.230 nan 0.000 0.432 125 T N -1.188 113.350 114.554 -0.026 0.000 2.788 125 T HA -0.215 4.135 4.350 0.000 0.000 0.268 125 T C 1.955 176.641 174.700 -0.022 0.000 1.044 125 T CA 1.456 63.542 62.100 -0.022 0.000 1.139 125 T CB -0.048 68.804 68.868 -0.027 0.000 0.867 125 T HN 0.075 nan 8.240 nan 0.000 0.454 126 K N 1.073 121.455 120.400 -0.031 0.000 2.057 126 K HA 0.015 4.335 4.320 0.000 0.000 0.207 126 K C 2.104 178.694 176.600 -0.016 0.000 1.049 126 K CA 1.282 57.552 56.287 -0.028 0.000 0.931 126 K CB -0.380 32.098 32.500 -0.038 0.000 0.714 126 K HN 0.126 nan 8.250 nan 0.000 0.440 127 M N 0.922 120.513 119.600 -0.015 0.000 2.117 127 M HA -0.093 4.387 4.480 0.000 0.000 0.262 127 M C 2.091 178.386 176.300 -0.009 0.000 1.065 127 M CA 1.632 56.926 55.300 -0.011 0.000 1.114 127 M CB -0.993 31.601 32.600 -0.011 0.000 1.361 127 M HN 0.213 nan 8.290 nan 0.000 0.408 128 K N 1.052 121.448 120.400 -0.008 0.000 2.032 128 K HA -0.213 4.107 4.320 0.000 0.000 0.209 128 K C 1.812 178.415 176.600 0.004 0.000 1.048 128 K CA 1.969 58.254 56.287 -0.003 0.000 0.927 128 K CB -0.078 32.420 32.500 -0.004 0.000 0.712 128 K HN 0.564 nan 8.250 nan 0.000 0.441 129 E N 0.256 120.457 120.200 0.002 0.000 2.204 129 E HA -0.163 4.188 4.350 0.000 0.000 0.194 129 E C 2.034 178.645 176.600 0.018 0.000 0.989 129 E CA 0.924 57.329 56.400 0.008 0.000 0.824 129 E CB -0.293 29.409 29.700 0.002 0.000 0.756 129 E HN 0.368 nan 8.360 nan 0.000 0.477 130 I N 1.733 122.311 120.570 0.013 0.000 2.202 130 I HA -0.234 3.936 4.170 0.000 0.000 0.242 130 I C 2.703 178.845 176.117 0.042 0.000 1.091 130 I CA 1.098 62.411 61.300 0.022 0.000 1.368 130 I CB -0.310 37.692 38.000 0.004 0.000 1.058 130 I HN 0.224 nan 8.210 nan 0.000 0.410 131 A N 0.528 123.362 122.820 0.025 0.000 1.877 131 A HA -0.233 4.088 4.320 0.000 0.000 0.216 131 A C 2.192 179.827 177.584 0.086 0.000 1.186 131 A CA 1.724 53.785 52.037 0.039 0.000 0.620 131 A CB -0.663 18.342 19.000 0.009 0.000 0.822 131 A HN 0.435 nan 8.150 nan 0.000 0.443 132 E N -0.233 119.998 120.200 0.052 0.000 2.118 132 E HA -0.162 4.189 4.350 0.000 0.000 0.195 132 E C 2.291 178.921 176.600 0.050 0.000 0.992 132 E CA 0.992 57.418 56.400 0.044 0.000 0.804 132 E CB -0.315 29.399 29.700 0.024 0.000 0.741 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 A N 0.756 123.611 122.820 0.059 0.000 1.902 133 A HA -0.212 4.108 4.320 0.000 0.000 0.217 133 A C 2.015 179.639 177.584 0.067 0.000 1.181 133 A CA 1.383 53.450 52.037 0.051 0.000 0.623 133 A CB -0.681 18.350 19.000 0.052 0.000 0.818 133 A HN 0.392 nan 8.150 nan 0.000 0.443 134 Y N 0.358 120.648 120.300 -0.016 0.000 2.130 134 Y HA -0.065 4.485 4.550 -0.000 0.000 0.287 134 Y C 1.977 177.864 175.900 -0.022 0.000 1.124 134 Y CA 1.818 59.906 58.100 -0.018 0.000 1.118 134 Y CB -0.281 38.166 38.460 -0.022 0.000 0.994 134 Y HN 0.171 nan 8.280 nan 0.000 0.497 135 L N -0.133 121.192 121.223 0.171 0.000 2.265 135 L HA -0.059 4.281 4.340 0.000 0.000 0.215 135 L C 1.787 178.640 176.870 -0.028 0.000 1.117 135 L CA 1.114 55.992 54.840 0.062 0.000 0.782 135 L CB -1.124 40.993 42.059 0.097 0.000 0.914 135 L HN 0.633 nan 8.230 nan 0.000 0.441 136 G N 0.791 109.577 108.800 -0.024 0.000 2.198 136 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 136 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 136 G C -0.028 174.862 174.900 -0.016 0.000 1.025 136 G CA 0.835 45.916 45.100 -0.032 0.000 0.769 136 G HN 0.384 nan 8.290 nan 0.000 0.507 137 K N -0.294 120.106 120.400 -0.001 0.000 2.575 137 K HA 0.667 4.987 4.320 0.000 0.000 0.279 137 K C 0.321 176.926 176.600 0.008 0.000 0.969 137 K CA 0.007 56.294 56.287 0.001 0.000 0.868 137 K CB 0.526 33.025 32.500 -0.002 0.000 1.457 137 K HN 0.491 nan 8.250 nan 0.000 0.426 138 T N -0.201 114.357 114.554 0.006 0.000 2.901 138 T HA 0.425 4.776 4.350 0.000 0.000 0.301 138 T C -0.011 174.694 174.700 0.008 0.000 1.012 138 T CA -0.677 61.428 62.100 0.007 0.000 1.135 138 T CB 0.594 69.465 68.868 0.005 0.000 0.936 138 T HN 0.192 nan 8.240 nan 0.000 0.539 139 V N 4.152 124.071 119.914 0.008 0.000 2.370 139 V HA 0.331 4.452 4.120 0.000 0.000 0.279 139 V C 0.843 176.940 176.094 0.004 0.000 1.029 139 V CA -0.364 61.940 62.300 0.007 0.000 0.870 139 V CB 1.134 32.961 31.823 0.007 0.000 0.984 139 V HN 1.200 nan 8.190 nan 0.000 0.451 140 T N 3.184 117.740 114.554 0.002 0.000 3.182 140 T HA 0.135 4.485 4.350 0.000 0.000 0.244 140 T C 0.638 175.338 174.700 -0.001 0.000 0.981 140 T CA 0.062 62.162 62.100 0.001 0.000 1.182 140 T CB 0.106 68.975 68.868 0.002 0.000 1.043 140 T HN 0.624 nan 8.240 nan 0.000 0.424 141 N N 1.215 119.914 118.700 -0.002 0.000 2.530 141 N HA 0.613 5.354 4.740 0.000 0.000 0.277 141 N C -0.810 174.695 175.510 -0.007 0.000 1.168 141 N CA -0.238 52.809 53.050 -0.004 0.000 0.979 141 N CB 1.012 39.497 38.487 -0.004 0.000 1.141 141 N HN 0.484 nan 8.380 nan 0.000 0.459 142 A N 0.877 123.690 122.820 -0.010 0.000 2.604 142 A HA 0.586 4.906 4.320 0.000 0.000 0.295 142 A C -1.515 176.057 177.584 -0.020 0.000 1.067 142 A CA -0.596 51.433 52.037 -0.015 0.000 0.683 142 A CB 1.139 20.131 19.000 -0.013 0.000 1.281 142 A HN 0.389 nan 8.150 nan 0.000 0.407 143 V N 1.500 121.398 119.914 -0.026 0.000 2.384 143 V HA 0.553 4.673 4.120 0.000 0.000 0.287 143 V C -0.415 175.658 176.094 -0.034 0.000 1.020 143 V CA -0.442 61.838 62.300 -0.033 0.000 0.850 143 V CB 1.450 33.248 31.823 -0.042 0.000 0.987 143 V HN 0.729 nan 8.190 nan 0.000 0.436 144 V N 4.067 123.960 119.914 -0.034 0.000 2.581 144 V HA 0.600 4.720 4.120 0.000 0.000 0.303 144 V C 0.402 176.463 176.094 -0.055 0.000 1.041 144 V CA -0.533 61.745 62.300 -0.036 0.000 0.907 144 V CB 2.318 34.127 31.823 -0.023 0.000 0.994 144 V HN 0.982 nan 8.190 nan 0.000 0.442 145 T N 1.312 115.824 114.554 -0.070 0.000 2.934 145 T HA 0.821 5.171 4.350 0.000 0.000 0.283 145 T C -0.598 174.005 174.700 -0.161 0.000 1.005 145 T CA -0.749 61.287 62.100 -0.108 0.000 1.041 145 T CB 1.985 70.791 68.868 -0.103 0.000 1.042 145 T HN 0.478 nan 8.240 nan 0.000 0.505 146 V N 2.018 121.786 119.914 -0.242 0.000 3.120 146 V HA 0.492 4.613 4.120 0.000 0.000 0.303 146 V C -2.653 173.091 176.094 -0.584 0.000 1.238 146 V CA -2.383 59.645 62.300 -0.452 0.000 1.008 146 V CB 2.794 34.433 31.823 -0.306 0.000 1.064 146 V HN 0.793 nan 8.190 nan 0.000 0.434 147 P HA 0.144 nan 4.420 nan 0.000 0.268 147 P C 0.294 177.191 177.300 -0.671 0.000 1.208 147 P CA 0.457 63.024 63.100 -0.889 0.000 0.777 147 P CB 0.707 31.524 31.700 -1.472 0.000 0.875 148 A N 2.723 125.302 122.820 -0.401 0.000 1.972 148 A HA -0.209 4.111 4.320 0.000 0.000 0.219 148 A C 1.600 179.143 177.584 -0.068 0.000 1.169 148 A CA 1.694 53.635 52.037 -0.159 0.000 0.635 148 A CB -1.702 17.285 19.000 -0.023 0.000 0.810 148 A HN 0.760 nan 8.150 nan 0.000 0.446 149 Y N -3.854 116.481 120.300 0.059 0.000 2.546 149 Y HA 0.427 4.977 4.550 0.001 0.000 0.287 149 Y C 0.245 176.289 175.900 0.240 0.000 1.158 149 Y CA -1.532 56.640 58.100 0.120 0.000 1.307 149 Y CB -0.715 37.804 38.460 0.098 0.000 1.036 149 Y HN 0.067 nan 8.280 nan 0.000 0.532 150 F N 4.283 124.088 119.950 -0.242 0.000 2.578 150 F HA 0.062 4.589 4.527 -0.001 0.000 0.376 150 F C 0.766 176.551 175.800 -0.025 0.000 1.085 150 F CA -1.065 56.869 58.000 -0.111 0.000 1.260 150 F CB -0.136 38.765 39.000 -0.164 0.000 1.095 150 F HN 0.319 nan 8.300 nan 0.000 0.573 151 N N 1.547 120.294 118.700 0.077 0.000 2.366 151 N HA 0.078 4.819 4.740 0.000 0.000 0.277 151 N C 0.564 176.085 175.510 0.018 0.000 1.275 151 N CA -0.338 52.736 53.050 0.040 0.000 0.964 151 N CB 0.236 38.729 38.487 0.011 0.000 1.167 151 N HN 0.381 nan 8.380 nan 0.000 0.568 152 D N -0.738 119.668 120.400 0.010 0.000 2.144 152 D HA -0.106 4.534 4.640 0.000 0.000 0.199 152 D C 1.554 177.844 176.300 -0.015 0.000 0.984 152 D CA 1.290 55.292 54.000 0.005 0.000 0.834 152 D CB -0.359 40.443 40.800 0.004 0.000 0.955 152 D HN 0.534 nan 8.370 nan 0.000 0.465 153 S N 0.828 116.505 115.700 -0.039 0.000 2.348 153 S HA -0.167 4.304 4.470 0.000 0.000 0.221 153 S C 1.984 176.533 174.600 -0.085 0.000 1.033 153 S CA 0.909 59.075 58.200 -0.057 0.000 1.010 153 S CB -0.245 62.917 63.200 -0.064 0.000 0.891 153 S HN 0.364 nan 8.310 nan 0.000 0.442 154 Q N 0.683 120.384 119.800 -0.164 0.000 2.084 154 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 154 Q C 2.425 178.406 176.000 -0.032 0.000 0.978 154 Q CA 1.110 56.739 55.803 -0.290 0.000 0.844 154 Q CB -0.191 28.015 28.738 -0.888 0.000 0.898 154 Q HN 0.443 nan 8.270 nan 0.000 0.426 155 R N 0.210 120.744 120.500 0.056 0.000 2.075 155 R HA -0.103 4.237 4.340 0.000 0.000 0.232 155 R C 2.396 178.727 176.300 0.051 0.000 1.126 155 R CA 0.921 57.088 56.100 0.112 0.000 0.963 155 R CB -0.095 30.256 30.300 0.085 0.000 0.858 155 R HN 0.283 nan 8.270 nan 0.000 0.435 156 Q N 0.336 120.145 119.800 0.015 0.000 2.030 156 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 156 Q C 2.193 178.192 176.000 -0.001 0.000 0.986 156 Q CA 1.913 57.717 55.803 0.001 0.000 0.843 156 Q CB -0.205 28.523 28.738 -0.015 0.000 0.904 156 Q HN 0.343 nan 8.270 nan 0.000 0.420 157 A N -0.004 122.811 122.820 -0.009 0.000 1.978 157 A HA -0.160 4.160 4.320 0.000 0.000 0.220 157 A C 2.235 179.832 177.584 0.022 0.000 1.170 157 A CA 1.980 54.013 52.037 -0.007 0.000 0.636 157 A CB -0.656 18.330 19.000 -0.023 0.000 0.810 157 A HN 0.400 nan 8.150 nan 0.000 0.448 158 T N -0.715 113.870 114.554 0.051 0.000 2.857 158 T HA -0.080 4.270 4.350 0.000 0.000 0.266 158 T C 1.969 176.690 174.700 0.036 0.000 1.048 158 T CA 1.463 63.603 62.100 0.068 0.000 1.139 158 T CB -0.105 68.834 68.868 0.119 0.000 0.874 158 T HN 0.584 nan 8.240 nan 0.000 0.455 159 K N 0.813 121.229 120.400 0.027 0.000 2.057 159 K HA -0.158 4.163 4.320 0.000 0.000 0.207 159 K C 1.753 178.358 176.600 0.008 0.000 1.049 159 K CA 1.518 57.812 56.287 0.013 0.000 0.931 159 K CB -0.077 32.429 32.500 0.009 0.000 0.714 159 K HN 0.162 nan 8.250 nan 0.000 0.440 160 D N 0.496 120.900 120.400 0.006 0.000 2.097 160 D HA -0.153 4.487 4.640 0.000 0.000 0.195 160 D C 1.782 178.087 176.300 0.010 0.000 0.989 160 D CA 1.389 55.390 54.000 0.002 0.000 0.827 160 D CB -0.297 40.498 40.800 -0.008 0.000 0.966 160 D HN 0.333 nan 8.370 nan 0.000 0.456 161 A N 0.781 123.610 122.820 0.015 0.000 1.986 161 A HA -0.094 4.226 4.320 0.000 0.000 0.220 161 A C 2.353 179.943 177.584 0.010 0.000 1.171 161 A CA 2.234 54.281 52.037 0.016 0.000 0.640 161 A CB -1.044 17.967 19.000 0.019 0.000 0.811 161 A HN 0.324 nan 8.150 nan 0.000 0.451 162 G N -0.543 108.262 108.800 0.008 0.000 2.404 162 G HA2 -0.155 3.805 3.960 0.000 0.000 0.215 162 G HA3 -0.155 3.805 3.960 0.000 0.000 0.215 162 G C 1.756 176.658 174.900 0.004 0.000 1.174 162 G CA 1.979 47.081 45.100 0.004 0.000 0.780 162 G HN 0.640 nan 8.290 nan 0.000 0.537 163 T N 0.852 115.409 114.554 0.005 0.000 2.708 163 T HA -0.176 4.174 4.350 0.000 0.000 0.266 163 T C 2.493 177.199 174.700 0.010 0.000 1.037 163 T CA 1.370 63.474 62.100 0.006 0.000 1.146 163 T CB -0.442 68.429 68.868 0.004 0.000 0.865 163 T HN 0.538 nan 8.240 nan 0.000 0.435 164 I N 0.037 120.615 120.570 0.014 0.000 2.916 164 I HA 0.260 4.430 4.170 0.000 0.000 0.267 164 I C 2.293 178.420 176.117 0.017 0.000 1.263 164 I CA 1.020 62.332 61.300 0.020 0.000 1.471 164 I CB -0.481 37.539 38.000 0.033 0.000 1.089 164 I HN 0.264 nan 8.210 nan 0.000 0.468 165 A N 1.185 124.011 122.820 0.009 0.000 2.275 165 A HA 0.431 4.751 4.320 0.000 0.000 0.212 165 A C 1.813 179.400 177.584 0.004 0.000 1.201 165 A CA 0.542 52.581 52.037 0.003 0.000 0.843 165 A CB -0.614 18.385 19.000 -0.003 0.000 0.873 165 A HN 0.872 nan 8.150 nan 0.000 0.492 166 G N -1.581 107.222 108.800 0.006 0.000 2.137 166 G HA2 -0.143 3.817 3.960 0.000 0.000 0.237 166 G HA3 -0.143 3.817 3.960 0.000 0.000 0.237 166 G C -0.314 174.588 174.900 0.003 0.000 1.002 166 G CA 0.199 45.302 45.100 0.005 0.000 0.702 166 G HN 0.350 nan 8.290 nan 0.000 0.515 167 L N 0.826 122.050 121.223 0.002 0.000 2.307 167 L HA 0.580 4.920 4.340 0.000 0.000 0.284 167 L C 0.137 177.007 176.870 -0.001 0.000 1.023 167 L CA -1.628 53.212 54.840 -0.001 0.000 0.810 167 L CB 1.562 43.619 42.059 -0.003 0.000 1.231 167 L HN 0.237 nan 8.230 nan 0.000 0.423 168 N N 3.036 121.735 118.700 -0.002 0.000 2.469 168 N HA 0.127 4.868 4.740 0.000 0.000 0.239 168 N C -0.943 174.564 175.510 -0.005 0.000 1.053 168 N CA -0.293 52.756 53.050 -0.002 0.000 0.937 168 N CB 0.598 39.084 38.487 -0.002 0.000 1.163 168 N HN 0.281 nan 8.380 nan 0.000 0.509 169 V N 5.488 125.399 119.914 -0.005 0.000 2.390 169 V HA -0.008 4.112 4.120 0.000 0.000 0.260 169 V C 1.659 177.747 176.094 -0.010 0.000 1.043 169 V CA -0.362 61.933 62.300 -0.008 0.000 1.047 169 V CB 0.194 32.013 31.823 -0.006 0.000 1.066 169 V HN 0.598 nan 8.190 nan 0.000 0.481 170 L N 3.853 125.068 121.223 -0.013 0.000 2.046 170 L HA 0.032 4.372 4.340 0.000 0.000 0.208 170 L C 1.202 178.062 176.870 -0.017 0.000 1.077 170 L CA 1.621 56.452 54.840 -0.015 0.000 0.747 170 L CB -0.628 41.420 42.059 -0.018 0.000 0.896 170 L HN 0.783 nan 8.230 nan 0.000 0.432 171 R N -1.689 118.798 120.500 -0.022 0.000 2.687 171 R HA 0.394 4.734 4.340 0.000 0.000 0.265 171 R C -1.832 174.449 176.300 -0.031 0.000 1.048 171 R CA -0.453 55.632 56.100 -0.025 0.000 0.884 171 R CB 0.905 31.186 30.300 -0.031 0.000 1.258 171 R HN -0.189 nan 8.270 nan 0.000 0.469 172 I N 6.160 126.712 120.570 -0.030 0.000 2.328 172 I HA 0.373 4.543 4.170 0.000 0.000 0.287 172 I C 0.170 176.254 176.117 -0.055 0.000 1.012 172 I CA -0.503 60.775 61.300 -0.036 0.000 1.195 172 I CB 0.784 38.775 38.000 -0.016 0.000 1.350 172 I HN 0.591 nan 8.210 nan 0.000 0.464 173 I N 3.673 124.195 120.570 -0.080 0.000 2.750 173 I HA 0.588 4.758 4.170 0.000 0.000 0.308 173 I C -0.023 176.013 176.117 -0.135 0.000 1.016 173 I CA -0.917 60.318 61.300 -0.108 0.000 1.098 173 I CB 1.681 39.605 38.000 -0.127 0.000 1.279 173 I HN 0.256 nan 8.210 nan 0.000 0.454 174 N N 3.229 121.836 118.700 -0.155 0.000 2.518 174 N HA 0.066 4.807 4.740 0.000 0.000 0.266 174 N C 0.570 175.977 175.510 -0.171 0.000 1.196 174 N CA -0.043 52.903 53.050 -0.173 0.000 0.947 174 N CB 1.052 39.449 38.487 -0.150 0.000 1.098 174 N HN 0.695 nan 8.380 nan 0.000 0.450 175 E N 1.843 121.937 120.200 -0.175 0.000 2.058 175 E HA -0.158 4.192 4.350 0.000 0.000 0.194 175 E C -0.786 175.762 176.600 -0.087 0.000 0.997 175 E CA 1.177 57.500 56.400 -0.129 0.000 0.801 175 E CB -0.556 29.061 29.700 -0.138 0.000 0.746 175 E HN 0.593 nan 8.360 nan 0.000 0.450 176 P HA -0.144 nan 4.420 nan 0.000 0.216 176 P C 1.262 178.532 177.300 -0.050 0.000 1.153 176 P CA 1.477 64.563 63.100 -0.024 0.000 0.848 176 P CB -0.072 31.628 31.700 -0.000 0.000 0.787 177 T N 0.358 114.807 114.554 -0.174 0.000 2.746 177 T HA -0.090 4.260 4.350 0.000 0.000 0.267 177 T C 2.088 176.592 174.700 -0.326 0.000 1.039 177 T CA 1.758 63.587 62.100 -0.451 0.000 1.142 177 T CB -0.816 67.651 68.868 -0.669 0.000 0.866 177 T HN 0.104 nan 8.240 nan 0.000 0.444 178 A N 1.293 123.999 122.820 -0.190 0.000 1.933 178 A HA 0.180 4.500 4.320 0.000 0.000 0.218 178 A C 2.608 180.178 177.584 -0.024 0.000 1.175 178 A CA 1.734 53.709 52.037 -0.102 0.000 0.628 178 A CB -0.955 17.999 19.000 -0.077 0.000 0.814 178 A HN 0.507 nan 8.150 nan 0.000 0.444 179 A N -0.217 122.605 122.820 0.004 0.000 1.930 179 A HA 0.224 4.544 4.320 0.000 0.000 0.217 179 A C 2.464 180.138 177.584 0.150 0.000 1.175 179 A CA 1.839 53.918 52.037 0.070 0.000 0.627 179 A CB -0.868 18.190 19.000 0.095 0.000 0.815 179 A HN 0.971 nan 8.150 nan 0.000 0.443 180 A N 0.016 122.933 122.820 0.162 0.000 1.898 180 A HA -0.045 4.275 4.320 0.000 0.000 0.216 180 A C 2.072 179.810 177.584 0.258 0.000 1.181 180 A CA 1.448 53.649 52.037 0.274 0.000 0.620 180 A CB -0.579 18.707 19.000 0.477 0.000 0.819 180 A HN 0.476 nan 8.150 nan 0.000 0.442 181 I N -0.145 120.532 120.570 0.179 0.000 2.361 181 I HA -0.260 3.910 4.170 0.000 0.000 0.251 181 I C 2.884 179.061 176.117 0.100 0.000 1.133 181 I CA 0.841 62.228 61.300 0.144 0.000 1.413 181 I CB -0.253 37.781 38.000 0.056 0.000 1.073 181 I HN 0.361 nan 8.210 nan 0.000 0.424 182 A N 0.161 123.006 122.820 0.041 0.000 1.933 182 A HA -0.225 4.095 4.320 0.000 0.000 0.218 182 A C 1.912 179.309 177.584 -0.312 0.000 1.175 182 A CA 1.612 53.577 52.037 -0.120 0.000 0.628 182 A CB -0.797 17.998 19.000 -0.341 0.000 0.814 182 A HN 0.457 nan 8.150 nan 0.000 0.444 183 Y N -0.840 119.432 120.300 -0.046 0.000 2.490 183 Y HA 0.335 4.885 4.550 0.000 0.000 0.281 183 Y C 1.800 177.707 175.900 0.012 0.000 1.174 183 Y CA 0.147 58.222 58.100 -0.042 0.000 1.295 183 Y CB -0.068 38.370 38.460 -0.037 0.000 1.062 183 Y HN 0.457 nan 8.280 nan 0.000 0.522 184 G N 0.430 109.322 108.800 0.154 0.000 2.147 184 G HA2 -0.288 3.673 3.960 0.000 0.000 0.244 184 G HA3 -0.288 3.673 3.960 0.000 0.000 0.244 184 G C 0.718 175.687 174.900 0.114 0.000 1.005 184 G CA 0.446 45.621 45.100 0.124 0.000 0.713 184 G HN 0.437 nan 8.290 nan 0.000 0.515 185 L N 0.615 121.924 121.223 0.143 0.000 2.610 185 L HA 0.132 4.472 4.340 0.000 0.000 0.232 185 L C 2.145 179.030 176.870 0.024 0.000 1.149 185 L CA 0.950 55.840 54.840 0.084 0.000 0.872 185 L CB -0.188 41.932 42.059 0.100 0.000 0.992 185 L HN 0.475 nan 8.230 nan 0.000 0.447 186 D N -0.399 120.054 120.400 0.088 0.000 2.354 186 D HA -0.061 4.579 4.640 0.000 0.000 0.209 186 D C 0.529 176.830 176.300 0.001 0.000 1.015 186 D CA -0.078 53.947 54.000 0.043 0.000 0.867 186 D CB 0.134 41.103 40.800 0.281 0.000 0.933 186 D HN 0.193 nan 8.370 nan 0.000 0.520 187 K N 1.340 121.748 120.400 0.014 0.000 2.448 187 K HA 0.094 4.414 4.320 0.000 0.000 0.278 187 K C 0.117 176.702 176.600 -0.025 0.000 1.009 187 K CA 0.092 56.381 56.287 0.004 0.000 0.995 187 K CB 0.824 33.332 32.500 0.013 0.000 0.917 187 K HN 0.000 nan 8.250 nan 0.000 0.481 188 K N 1.939 122.326 120.400 -0.021 0.000 2.349 188 K HA 0.032 4.353 4.320 0.000 0.000 0.289 188 K C 0.665 177.247 176.600 -0.031 0.000 1.064 188 K CA -0.212 56.056 56.287 -0.032 0.000 0.947 188 K CB 0.548 33.035 32.500 -0.022 0.000 1.007 188 K HN 0.420 nan 8.250 nan 0.000 0.478 189 V N -0.246 119.642 119.914 -0.043 0.000 3.346 189 V HA 0.361 4.481 4.120 0.000 0.000 0.309 189 V C 0.469 176.535 176.094 -0.047 0.000 1.457 189 V CA -0.087 62.187 62.300 -0.044 0.000 1.069 189 V CB -0.293 31.497 31.823 -0.054 0.000 0.944 189 V HN 0.889 nan 8.190 nan 0.000 0.449 190 G N 0.473 109.246 108.800 -0.044 0.000 3.285 190 G HA2 0.391 4.351 3.960 0.000 0.000 0.685 190 G HA3 0.391 4.351 3.960 0.000 0.000 0.685 190 G C 0.159 175.028 174.900 -0.052 0.000 0.938 190 G CA -0.187 44.889 45.100 -0.041 0.000 0.778 190 G HN 2.586 nan 8.290 nan 0.000 0.515 191 A N 0.905 123.698 122.820 -0.045 0.000 2.449 191 A HA 0.221 4.541 4.320 0.000 0.000 0.686 191 A C 0.287 177.839 177.584 -0.054 0.000 0.150 191 A CA 1.229 53.239 52.037 -0.046 0.000 0.035 191 A CB -0.946 18.021 19.000 -0.054 0.000 3.971 191 A HN 2.011 nan 8.150 nan 0.000 0.548 192 E N -0.088 120.094 120.200 -0.030 0.000 2.390 192 E HA 0.448 4.798 4.350 0.000 0.000 0.261 192 E C 0.416 177.022 176.600 0.009 0.000 1.076 192 E CA 0.178 56.574 56.400 -0.007 0.000 0.905 192 E CB 0.631 30.351 29.700 0.033 0.000 0.984 192 E HN 0.679 nan 8.360 nan 0.000 0.427 193 R N 1.804 122.332 120.500 0.046 0.000 2.538 193 R HA 0.257 4.597 4.340 0.000 0.000 0.292 193 R C -1.528 174.889 176.300 0.195 0.000 1.008 193 R CA -0.427 55.784 56.100 0.185 0.000 0.896 193 R CB 0.865 31.169 30.300 0.007 0.000 1.187 193 R HN 0.447 nan 8.270 nan 0.000 0.440 194 N N 2.488 121.351 118.700 0.273 0.000 2.419 194 N HA 0.393 5.133 4.740 0.000 0.000 0.277 194 N C -1.358 174.150 175.510 -0.003 0.000 1.006 194 N CA -0.678 52.379 53.050 0.012 0.000 0.923 194 N CB 2.347 40.751 38.487 -0.139 0.000 1.140 194 N HN 0.168 nan 8.380 nan 0.000 0.488 195 V N 2.671 122.594 119.914 0.014 0.000 2.604 195 V HA 0.404 4.524 4.120 0.000 0.000 0.305 195 V C -0.389 175.713 176.094 0.013 0.000 1.043 195 V CA -0.876 61.430 62.300 0.010 0.000 0.888 195 V CB 1.880 33.735 31.823 0.053 0.000 0.995 195 V HN 0.522 nan 8.190 nan 0.000 0.429 196 L N 5.434 126.642 121.223 -0.026 0.000 2.287 196 L HA 0.607 4.948 4.340 0.000 0.000 0.287 196 L C -0.944 175.953 176.870 0.044 0.000 1.022 196 L CA -0.400 54.446 54.840 0.011 0.000 0.814 196 L CB 0.968 43.012 42.059 -0.026 0.000 1.217 196 L HN 0.463 nan 8.230 nan 0.000 0.420 197 I N 5.531 126.153 120.570 0.086 0.000 2.312 197 I HA 0.197 4.367 4.170 0.000 0.000 0.290 197 I C -0.622 175.595 176.117 0.166 0.000 1.008 197 I CA -0.155 61.213 61.300 0.113 0.000 1.226 197 I CB 0.967 39.018 38.000 0.086 0.000 1.371 197 I HN 0.530 nan 8.210 nan 0.000 0.468 198 F N 6.391 126.379 119.950 0.063 0.000 2.332 198 F HA 0.364 4.891 4.527 0.001 0.000 0.368 198 F C -0.159 175.749 175.800 0.180 0.000 1.110 198 F CA -0.441 57.642 58.000 0.138 0.000 1.087 198 F CB 0.595 39.691 39.000 0.159 0.000 1.235 198 F HN 0.371 nan 8.300 nan 0.000 0.470 199 D N 6.637 127.045 120.400 0.013 0.000 2.453 199 D HA 0.249 4.889 4.640 0.000 0.000 0.238 199 D C -1.653 174.738 176.300 0.151 0.000 1.088 199 D CA -0.297 53.755 54.000 0.088 0.000 0.854 199 D CB 1.304 42.135 40.800 0.051 0.000 1.076 199 D HN 0.494 nan 8.370 nan 0.000 0.533 200 L N 4.695 126.014 121.223 0.160 0.000 2.366 200 L HA 0.673 5.013 4.340 0.000 0.000 0.266 200 L C 0.379 177.327 176.870 0.130 0.000 1.010 200 L CA -0.294 54.627 54.840 0.135 0.000 0.879 200 L CB 1.132 43.200 42.059 0.015 0.000 1.228 200 L HN 0.401 nan 8.230 nan 0.000 0.439 201 G N 2.042 110.912 108.800 0.117 0.000 2.773 201 G HA2 0.399 4.359 3.960 0.000 0.000 0.186 201 G HA3 0.399 4.359 3.960 0.000 0.000 0.186 201 G C 0.740 175.698 174.900 0.097 0.000 1.411 201 G CA 0.028 45.194 45.100 0.110 0.000 1.054 201 G HN 0.636 nan 8.290 nan 0.000 0.579 202 G N -1.089 107.792 108.800 0.134 0.000 2.403 202 G HA2 0.295 4.255 3.960 0.000 0.000 0.216 202 G HA3 0.295 4.255 3.960 0.000 0.000 0.216 202 G C 1.152 176.096 174.900 0.073 0.000 1.154 202 G CA 1.501 46.686 45.100 0.141 0.000 0.784 202 G HN 1.183 nan 8.290 nan 0.000 0.538 203 G N -0.972 107.877 108.800 0.081 0.000 3.581 203 G HA2 0.403 4.363 3.960 0.000 0.000 0.248 203 G HA3 0.403 4.363 3.960 0.000 0.000 0.248 203 G C 0.224 175.143 174.900 0.030 0.000 1.037 203 G CA 0.841 45.974 45.100 0.054 0.000 0.902 203 G HN 0.697 nan 8.290 nan 0.000 0.512 204 T N -2.180 112.408 114.554 0.058 0.000 2.896 204 T HA 0.700 5.050 4.350 0.000 0.000 0.297 204 T C -1.751 173.042 174.700 0.154 0.000 1.108 204 T CA -0.956 61.188 62.100 0.073 0.000 1.004 204 T CB 2.772 71.690 68.868 0.083 0.000 1.159 204 T HN 0.118 nan 8.240 nan 0.000 0.499 205 F N 1.703 121.619 119.950 -0.056 0.000 2.499 205 F HA 0.596 5.123 4.527 0.000 0.000 0.333 205 F C -1.631 174.110 175.800 -0.099 0.000 1.138 205 F CA -1.603 56.335 58.000 -0.104 0.000 0.945 205 F CB 1.289 40.221 39.000 -0.113 0.000 1.181 205 F HN 0.606 nan 8.300 nan 0.000 0.435 206 D N 5.432 125.665 120.400 -0.279 0.000 2.629 206 D HA 0.467 5.107 4.640 0.000 0.000 0.250 206 D C -1.066 174.960 176.300 -0.456 0.000 1.126 206 D CA -0.154 53.647 54.000 -0.330 0.000 0.852 206 D CB 2.962 43.744 40.800 -0.030 0.000 1.335 206 D HN 0.212 nan 8.370 nan 0.000 0.518 207 V N 1.743 121.382 119.914 -0.457 0.000 2.409 207 V HA 0.483 4.603 4.120 0.000 0.000 0.291 207 V C -0.178 175.856 176.094 -0.101 0.000 1.020 207 V CA -0.411 61.719 62.300 -0.283 0.000 0.848 207 V CB 1.682 33.320 31.823 -0.309 0.000 0.990 207 V HN 0.481 nan 8.190 nan 0.000 0.430 208 S N 5.629 121.319 115.700 -0.016 0.000 2.557 208 S HA 0.670 5.141 4.470 0.000 0.000 0.291 208 S C -0.580 174.053 174.600 0.054 0.000 1.116 208 S CA -0.453 57.762 58.200 0.025 0.000 0.992 208 S CB 1.630 64.852 63.200 0.036 0.000 1.028 208 S HN 0.543 nan 8.310 nan 0.000 0.484 209 I N 3.790 124.395 120.570 0.058 0.000 2.328 209 I HA 0.365 4.535 4.170 0.000 0.000 0.287 209 I C -0.857 175.304 176.117 0.073 0.000 1.012 209 I CA -0.442 60.896 61.300 0.063 0.000 1.195 209 I CB 0.797 38.833 38.000 0.060 0.000 1.350 209 I HN 0.335 nan 8.210 nan 0.000 0.464 210 L N 5.856 127.132 121.223 0.089 0.000 2.325 210 L HA 0.558 4.899 4.340 0.000 0.000 0.278 210 L C -0.092 176.819 176.870 0.067 0.000 1.023 210 L CA -0.502 54.411 54.840 0.122 0.000 0.811 210 L CB 1.942 44.141 42.059 0.234 0.000 1.249 210 L HN 0.458 nan 8.230 nan 0.000 0.431 211 T N 3.660 118.243 114.554 0.047 0.000 2.779 211 T HA 0.627 4.977 4.350 0.000 0.000 0.280 211 T C -0.268 174.384 174.700 -0.080 0.000 0.987 211 T CA -0.235 61.865 62.100 0.000 0.000 0.966 211 T CB 1.047 69.925 68.868 0.017 0.000 0.933 211 T HN 0.277 nan 8.240 nan 0.000 0.442 212 I N 3.057 123.532 120.570 -0.159 0.000 2.411 212 I HA 0.453 4.623 4.170 0.000 0.000 0.284 212 I C -0.056 175.950 176.117 -0.186 0.000 1.012 212 I CA -0.623 60.486 61.300 -0.319 0.000 1.119 212 I CB 1.639 39.286 38.000 -0.589 0.000 1.261 212 I HN 0.539 nan 8.210 nan 0.000 0.448 213 E N 4.959 125.076 120.200 -0.138 0.000 2.256 213 E HA 0.260 4.610 4.350 0.000 0.000 0.268 213 E C -0.433 176.124 176.600 -0.071 0.000 0.877 213 E CA -0.403 55.947 56.400 -0.083 0.000 0.757 213 E CB 1.355 31.029 29.700 -0.043 0.000 1.183 213 E HN 0.626 nan 8.360 nan 0.000 0.418 214 D N 2.971 123.335 120.400 -0.060 0.000 3.039 214 D HA -0.236 4.404 4.640 0.000 0.000 0.222 214 D C 0.680 176.958 176.300 -0.036 0.000 1.179 214 D CA 2.273 56.249 54.000 -0.039 0.000 0.880 214 D CB -0.922 39.865 40.800 -0.021 0.000 1.115 214 D HN 0.911 nan 8.370 nan 0.000 0.416 215 G N -1.836 106.921 108.800 -0.072 0.000 2.176 215 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 215 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 215 G C 0.161 175.056 174.900 -0.009 0.000 0.986 215 G CA 0.050 45.121 45.100 -0.049 0.000 0.643 215 G HN 0.450 nan 8.290 nan 0.000 0.522 216 I N 1.580 122.132 120.570 -0.031 0.000 2.315 216 I HA 0.598 4.769 4.170 0.000 0.000 0.291 216 I C 0.222 176.343 176.117 0.007 0.000 1.006 216 I CA -1.070 60.261 61.300 0.051 0.000 1.265 216 I CB 0.701 38.724 38.000 0.040 0.000 1.387 216 I HN 0.013 nan 8.210 nan 0.000 0.475 217 F N 4.529 124.487 119.950 0.013 0.000 2.375 217 F HA 0.426 4.954 4.527 0.001 0.000 0.333 217 F C 0.678 176.488 175.800 0.017 0.000 1.104 217 F CA -0.316 57.694 58.000 0.016 0.000 1.149 217 F CB 0.767 39.775 39.000 0.013 0.000 1.190 217 F HN 0.407 nan 8.300 nan 0.000 0.533 218 E N 1.938 122.253 120.200 0.192 0.000 2.302 218 E HA 0.347 4.697 4.350 0.000 0.000 0.263 218 E C -1.802 174.869 176.600 0.117 0.000 0.897 218 E CA -0.523 55.950 56.400 0.121 0.000 0.809 218 E CB 1.460 31.201 29.700 0.068 0.000 1.270 218 E HN 0.387 nan 8.360 nan 0.000 0.410 219 V N 6.434 126.413 119.914 0.108 0.000 2.390 219 V HA 0.027 4.147 4.120 0.000 0.000 0.260 219 V C 1.364 177.500 176.094 0.070 0.000 1.043 219 V CA -0.084 62.271 62.300 0.091 0.000 1.047 219 V CB 0.512 32.381 31.823 0.076 0.000 1.066 219 V HN 0.636 nan 8.190 nan 0.000 0.481 220 K N 2.059 122.498 120.400 0.064 0.000 2.103 220 K HA 0.084 4.404 4.320 0.000 0.000 0.204 220 K C 0.885 177.513 176.600 0.046 0.000 1.052 220 K CA 0.730 57.047 56.287 0.050 0.000 0.945 220 K CB 0.290 32.816 32.500 0.045 0.000 0.722 220 K HN 0.640 nan 8.250 nan 0.000 0.443 221 S N -0.671 115.058 115.700 0.048 0.000 2.587 221 S HA 0.409 4.879 4.470 0.000 0.000 0.269 221 S C -1.524 173.097 174.600 0.036 0.000 1.154 221 S CA -0.600 57.623 58.200 0.039 0.000 0.824 221 S CB 1.697 64.919 63.200 0.036 0.000 1.118 221 S HN 0.260 nan 8.310 nan 0.000 0.462 222 T N -0.030 114.537 114.554 0.021 0.000 2.894 222 T HA 0.945 5.296 4.350 0.000 0.000 0.309 222 T C -0.496 174.177 174.700 -0.045 0.000 1.208 222 T CA -0.155 61.946 62.100 0.003 0.000 1.016 222 T CB 1.133 70.031 68.868 0.050 0.000 1.192 222 T HN 1.599 nan 8.240 nan 0.000 0.491 223 A N 0.085 122.839 122.820 -0.109 0.000 2.493 223 A HA 1.064 5.384 4.320 0.000 0.000 0.300 223 A C 0.092 177.505 177.584 -0.286 0.000 1.152 223 A CA -0.116 51.828 52.037 -0.156 0.000 0.643 223 A CB 0.834 19.764 19.000 -0.118 0.000 1.316 223 A HN 2.529 nan 8.150 nan 0.000 0.469 224 G N -0.854 107.765 108.800 -0.302 0.000 2.302 224 G HA2 0.488 4.448 3.960 0.000 0.000 0.264 224 G HA3 0.488 4.448 3.960 0.000 0.000 0.264 224 G C -2.235 172.579 174.900 -0.144 0.000 1.335 224 G CA 0.303 45.138 45.100 -0.442 0.000 0.982 224 G HN 1.410 nan 8.290 nan 0.000 0.473 225 D N -0.752 119.632 120.400 -0.026 0.000 2.890 225 D HA 0.524 5.164 4.640 0.000 0.000 0.233 225 D C 1.454 177.773 176.300 0.032 0.000 1.306 225 D CA 0.473 54.508 54.000 0.057 0.000 0.929 225 D CB 1.529 42.430 40.800 0.167 0.000 1.512 225 D HN 0.736 nan 8.370 nan 0.000 0.568 226 T N -0.055 114.482 114.554 -0.029 0.000 3.072 226 T HA -0.054 4.296 4.350 0.000 0.000 0.266 226 T C 0.706 175.192 174.700 -0.357 0.000 1.127 226 T CA 0.931 62.945 62.100 -0.142 0.000 1.107 226 T CB -0.149 68.627 68.868 -0.152 0.000 0.910 226 T HN 0.448 nan 8.240 nan 0.000 0.513 227 H N 0.301 119.396 119.070 0.041 0.000 2.674 227 H HA 0.456 5.012 4.556 0.000 0.000 0.235 227 H C -0.754 174.575 175.328 0.001 0.000 1.330 227 H CA -0.469 55.593 56.048 0.022 0.000 1.052 227 H CB 0.395 30.154 29.762 -0.005 0.000 1.954 227 H HN 0.253 nan 8.280 nan 0.000 0.566 228 L N 0.813 122.068 121.223 0.055 0.000 2.476 228 L HA 0.659 4.999 4.340 0.000 0.000 0.269 228 L C -0.804 176.013 176.870 -0.088 0.000 0.965 228 L CA -0.151 54.682 54.840 -0.011 0.000 0.845 228 L CB 1.711 43.803 42.059 0.055 0.000 1.259 228 L HN 0.522 nan 8.230 nan 0.000 0.403 229 G N 1.926 110.564 108.800 -0.270 0.000 2.489 229 G HA2 0.363 4.323 3.960 0.000 0.000 0.305 229 G HA3 0.363 4.323 3.960 0.000 0.000 0.305 229 G C 0.411 174.918 174.900 -0.654 0.000 1.311 229 G CA 0.029 44.941 45.100 -0.313 0.000 0.813 229 G HN 0.687 nan 8.290 nan 0.000 0.480 230 G N -0.465 108.133 108.800 -0.337 0.000 2.475 230 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 230 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 230 G C 1.235 176.056 174.900 -0.131 0.000 1.125 230 G CA 1.716 46.704 45.100 -0.187 0.000 0.755 230 G HN 0.677 nan 8.290 nan 0.000 0.565 231 E N 0.522 120.665 120.200 -0.094 0.000 2.118 231 E HA -0.122 4.228 4.350 0.000 0.000 0.195 231 E C 2.074 178.648 176.600 -0.043 0.000 0.992 231 E CA 1.293 57.683 56.400 -0.016 0.000 0.804 231 E CB -0.126 29.583 29.700 0.015 0.000 0.741 231 E HN 0.510 nan 8.360 nan 0.000 0.458 232 D N -0.126 120.164 120.400 -0.183 0.000 2.178 232 D HA -0.130 4.510 4.640 0.000 0.000 0.202 232 D C 1.400 177.707 176.300 0.011 0.000 0.974 232 D CA 0.787 54.708 54.000 -0.130 0.000 0.841 232 D CB -0.061 40.616 40.800 -0.205 0.000 0.953 232 D HN 0.115 nan 8.370 nan 0.000 0.478 233 F N 1.378 121.379 119.950 0.084 0.000 2.186 233 F HA -0.056 4.471 4.527 0.001 0.000 0.299 233 F C 1.998 177.901 175.800 0.173 0.000 1.090 233 F CA 0.569 58.628 58.000 0.099 0.000 1.307 233 F CB -0.860 38.296 39.000 0.260 0.000 1.019 233 F HN -0.097 nan 8.300 nan 0.000 0.489 234 D N 0.196 120.793 120.400 0.328 0.000 2.097 234 D HA -0.162 4.478 4.640 0.000 0.000 0.195 234 D C 1.908 178.335 176.300 0.212 0.000 0.989 234 D CA 1.148 55.307 54.000 0.266 0.000 0.827 234 D CB -0.619 40.290 40.800 0.182 0.000 0.966 234 D HN 0.169 nan 8.370 nan 0.000 0.456 235 N N 0.856 119.643 118.700 0.146 0.000 2.137 235 N HA -0.132 4.609 4.740 0.000 0.000 0.190 235 N C 1.757 177.336 175.510 0.115 0.000 1.017 235 N CA 0.661 53.777 53.050 0.110 0.000 0.859 235 N CB -0.143 38.380 38.487 0.060 0.000 1.002 235 N HN 0.175 nan 8.380 nan 0.000 0.428 236 R N 0.528 121.095 120.500 0.112 0.000 2.096 236 R HA 0.047 4.387 4.340 0.000 0.000 0.235 236 R C 2.176 178.546 176.300 0.117 0.000 1.127 236 R CA 0.749 56.890 56.100 0.069 0.000 0.968 236 R CB -0.455 29.843 30.300 -0.005 0.000 0.861 236 R HN 0.401 nan 8.270 nan 0.000 0.440 237 M N -0.125 119.601 119.600 0.209 0.000 2.132 237 M HA -0.124 4.356 4.480 0.000 0.000 0.263 237 M C 2.346 178.885 176.300 0.398 0.000 1.065 237 M CA 1.222 56.712 55.300 0.315 0.000 1.122 237 M CB -0.279 32.598 32.600 0.461 0.000 1.365 237 M HN -0.133 nan 8.290 nan 0.000 0.411 238 V N 1.230 121.337 119.914 0.322 0.000 2.233 238 V HA -0.322 3.798 4.120 0.000 0.000 0.247 238 V C 1.671 177.893 176.094 0.213 0.000 1.050 238 V CA 2.433 64.903 62.300 0.285 0.000 1.010 238 V CB -1.043 30.886 31.823 0.176 0.000 0.637 238 V HN 0.517 nan 8.190 nan 0.000 0.444 239 N N -0.696 118.088 118.700 0.140 0.000 2.149 239 N HA -0.245 4.495 4.740 0.000 0.000 0.188 239 N C 1.819 177.374 175.510 0.075 0.000 1.019 239 N CA 1.506 54.607 53.050 0.084 0.000 0.857 239 N CB -0.327 38.193 38.487 0.055 0.000 0.997 239 N HN 0.726 nan 8.380 nan 0.000 0.426 240 H N -0.340 118.715 119.070 -0.024 0.000 2.357 240 H HA -0.030 4.526 4.556 0.000 0.000 0.301 240 H C 1.306 176.545 175.328 -0.148 0.000 1.082 240 H CA 1.548 57.506 56.048 -0.150 0.000 1.342 240 H CB -0.220 29.358 29.762 -0.306 0.000 1.389 240 H HN 0.160 nan 8.280 nan 0.000 0.511 241 F N -0.184 119.764 119.950 -0.002 0.000 2.367 241 F HA 0.060 4.587 4.527 0.000 0.000 0.298 241 F C 2.340 178.155 175.800 0.025 0.000 1.094 241 F CA 0.534 58.572 58.000 0.062 0.000 1.409 241 F CB -0.266 38.929 39.000 0.324 0.000 1.064 241 F HN 0.197 nan 8.300 nan 0.000 0.528 242 I N -0.294 120.358 120.570 0.136 0.000 2.226 242 I HA -0.310 3.860 4.170 0.000 0.000 0.245 242 I C 2.601 178.730 176.117 0.020 0.000 1.100 242 I CA 1.249 62.564 61.300 0.025 0.000 1.374 242 I CB -0.617 37.383 38.000 -0.000 0.000 1.057 242 I HN 0.091 nan 8.210 nan 0.000 0.413 243 A N 0.172 122.987 122.820 -0.008 0.000 1.933 243 A HA -0.266 4.054 4.320 0.000 0.000 0.218 243 A C 2.278 179.849 177.584 -0.022 0.000 1.175 243 A CA 1.946 53.968 52.037 -0.025 0.000 0.628 243 A CB -0.574 18.398 19.000 -0.046 0.000 0.814 243 A HN 0.524 nan 8.150 nan 0.000 0.444 244 E N -1.472 118.714 120.200 -0.024 0.000 2.072 244 E HA -0.165 4.185 4.350 0.000 0.000 0.190 244 E C 1.739 178.394 176.600 0.091 0.000 0.982 244 E CA 1.024 57.452 56.400 0.047 0.000 0.803 244 E CB -0.269 29.514 29.700 0.139 0.000 0.755 244 E HN 0.567 nan 8.360 nan 0.000 0.453 245 F N 1.783 121.678 119.950 -0.091 0.000 2.102 245 F HA -0.138 4.389 4.527 0.001 0.000 0.298 245 F C 2.299 178.042 175.800 -0.094 0.000 1.105 245 F CA 1.684 59.557 58.000 -0.211 0.000 1.239 245 F CB -0.034 38.657 39.000 -0.514 0.000 0.991 245 F HN -0.112 nan 8.300 nan 0.000 0.474 246 K N 0.043 120.498 120.400 0.093 0.000 2.103 246 K HA -0.223 4.098 4.320 0.000 0.000 0.207 246 K C 2.437 179.008 176.600 -0.050 0.000 1.048 246 K CA 1.198 57.504 56.287 0.031 0.000 0.930 246 K CB -0.165 32.348 32.500 0.021 0.000 0.716 246 K HN 0.232 nan 8.250 nan 0.000 0.444 247 R N 0.774 121.233 120.500 -0.069 0.000 2.061 247 R HA -0.102 4.239 4.340 0.000 0.000 0.230 247 R C 2.089 178.292 176.300 -0.162 0.000 1.140 247 R CA 1.768 57.816 56.100 -0.086 0.000 0.940 247 R CB 0.012 30.275 30.300 -0.061 0.000 0.839 247 R HN 0.088 nan 8.270 nan 0.000 0.429 248 K N -1.246 118.982 120.400 -0.287 0.000 2.217 248 K HA -0.113 4.207 4.320 0.000 0.000 0.202 248 K C 0.934 177.122 176.600 -0.688 0.000 1.051 248 K CA 1.348 57.329 56.287 -0.509 0.000 0.952 248 K CB 0.064 32.148 32.500 -0.694 0.000 0.736 248 K HN 0.461 nan 8.250 nan 0.000 0.453 249 H N 0.097 118.977 119.070 -0.317 0.000 2.916 249 H HA 0.140 4.697 4.556 0.000 0.000 0.262 249 H C -0.501 174.739 175.328 -0.147 0.000 1.178 249 H CA -0.505 55.359 56.048 -0.307 0.000 1.090 249 H CB 0.701 30.081 29.762 -0.637 0.000 1.657 249 H HN 0.005 nan 8.280 nan 0.000 0.601 250 K N 0.475 120.854 120.400 -0.035 0.000 3.010 250 K HA -0.276 4.045 4.320 0.000 0.000 0.255 250 K C -0.910 175.726 176.600 0.060 0.000 0.929 250 K CA 0.874 57.167 56.287 0.010 0.000 0.687 250 K CB -1.931 30.574 32.500 0.008 0.000 1.304 250 K HN 0.252 nan 8.250 nan 0.000 0.479 251 K N 1.015 121.478 120.400 0.104 0.000 2.397 251 K HA 0.273 4.594 4.320 0.000 0.000 0.253 251 K C -1.207 175.419 176.600 0.043 0.000 0.932 251 K CA -0.648 55.720 56.287 0.137 0.000 0.795 251 K CB 1.686 34.374 32.500 0.313 0.000 1.159 251 K HN 0.172 nan 8.250 nan 0.000 0.424 252 D N 3.366 123.718 120.400 -0.081 0.000 2.359 252 D HA 0.125 4.766 4.640 0.000 0.000 0.230 252 D C 0.617 176.675 176.300 -0.404 0.000 1.118 252 D CA -0.437 53.471 54.000 -0.152 0.000 0.844 252 D CB 0.785 41.542 40.800 -0.072 0.000 1.059 252 D HN 0.626 nan 8.370 nan 0.000 0.493 253 I N 0.807 121.058 120.570 -0.530 0.000 3.812 253 I HA 0.053 4.224 4.170 0.000 0.000 0.320 253 I C 1.175 177.115 176.117 -0.295 0.000 1.276 253 I CA -0.274 60.600 61.300 -0.711 0.000 1.164 253 I CB 0.195 37.700 38.000 -0.826 0.000 1.009 253 I HN 0.014 nan 8.210 nan 0.000 0.431 254 S N 2.636 118.227 115.700 -0.181 0.000 2.359 254 S HA -0.243 4.227 4.470 0.000 0.000 0.223 254 S C 1.761 176.340 174.600 -0.036 0.000 1.039 254 S CA 2.467 60.618 58.200 -0.081 0.000 1.042 254 S CB -0.340 62.830 63.200 -0.050 0.000 0.915 254 S HN 0.773 nan 8.310 nan 0.000 0.439 255 E N 2.320 122.509 120.200 -0.018 0.000 2.130 255 E HA -0.140 4.210 4.350 0.000 0.000 0.196 255 E C 0.791 177.423 176.600 0.053 0.000 0.998 255 E CA 0.910 57.327 56.400 0.028 0.000 0.806 255 E CB -0.723 29.007 29.700 0.050 0.000 0.738 255 E HN 0.373 nan 8.360 nan 0.000 0.459 256 N N 1.240 119.986 118.700 0.076 0.000 2.406 256 N HA 0.003 4.743 4.740 0.000 0.000 0.269 256 N C -0.204 175.340 175.510 0.057 0.000 1.210 256 N CA -0.022 53.091 53.050 0.105 0.000 0.966 256 N CB 0.538 39.158 38.487 0.222 0.000 1.293 256 N HN -0.021 nan 8.380 nan 0.000 0.491 257 K N 2.470 122.904 120.400 0.056 0.000 2.152 257 K HA -0.136 4.184 4.320 0.000 0.000 0.206 257 K C 1.777 178.407 176.600 0.051 0.000 1.048 257 K CA 1.086 57.405 56.287 0.053 0.000 0.933 257 K CB 0.011 32.549 32.500 0.063 0.000 0.721 257 K HN 0.490 nan 8.250 nan 0.000 0.447 258 R N 0.445 120.976 120.500 0.051 0.000 2.073 258 R HA -0.021 4.319 4.340 0.000 0.000 0.229 258 R C 2.142 178.462 176.300 0.034 0.000 1.120 258 R CA 1.270 57.397 56.100 0.045 0.000 0.967 258 R CB -0.238 30.087 30.300 0.041 0.000 0.862 258 R HN 0.209 nan 8.270 nan 0.000 0.436 259 A N 0.503 123.342 122.820 0.032 0.000 1.902 259 A HA -0.111 4.209 4.320 0.000 0.000 0.217 259 A C 2.251 179.820 177.584 -0.025 0.000 1.181 259 A CA 1.678 53.714 52.037 -0.002 0.000 0.623 259 A CB -0.614 18.380 19.000 -0.010 0.000 0.818 259 A HN 0.228 nan 8.150 nan 0.000 0.443 260 V N -0.055 119.850 119.914 -0.015 0.000 2.343 260 V HA -0.260 3.861 4.120 0.000 0.000 0.247 260 V C 2.628 178.738 176.094 0.027 0.000 1.051 260 V CA 2.256 64.555 62.300 -0.001 0.000 1.036 260 V CB -0.810 31.018 31.823 0.007 0.000 0.654 260 V HN 0.529 nan 8.190 nan 0.000 0.451 261 R N -0.417 120.103 120.500 0.034 0.000 2.115 261 R HA -0.058 4.282 4.340 0.000 0.000 0.230 261 R C 2.499 178.818 176.300 0.032 0.000 1.111 261 R CA 1.041 57.165 56.100 0.040 0.000 0.976 261 R CB -0.272 30.057 30.300 0.050 0.000 0.870 261 R HN 0.461 nan 8.270 nan 0.000 0.445 262 R N 0.219 120.736 120.500 0.028 0.000 2.115 262 R HA -0.063 4.277 4.340 0.000 0.000 0.226 262 R C 2.152 178.470 176.300 0.030 0.000 1.100 262 R CA 0.723 56.838 56.100 0.026 0.000 0.980 262 R CB -0.269 30.047 30.300 0.027 0.000 0.875 262 R HN 0.122 nan 8.270 nan 0.000 0.445 263 L N 1.148 122.391 121.223 0.035 0.000 2.072 263 L HA -0.086 4.254 4.340 0.000 0.000 0.205 263 L C 2.417 179.327 176.870 0.067 0.000 1.079 263 L CA 1.616 56.489 54.840 0.054 0.000 0.752 263 L CB -0.385 41.710 42.059 0.060 0.000 0.906 263 L HN -0.041 nan 8.230 nan 0.000 0.436 264 R N -1.269 119.272 120.500 0.068 0.000 2.081 264 R HA -0.151 4.189 4.340 0.000 0.000 0.235 264 R C 2.021 178.356 176.300 0.059 0.000 1.131 264 R CA 1.952 58.100 56.100 0.079 0.000 0.960 264 R CB -0.362 29.978 30.300 0.067 0.000 0.856 264 R HN 0.391 nan 8.270 nan 0.000 0.436 265 T N 0.466 115.040 114.554 0.033 0.000 2.788 265 T HA -0.133 4.217 4.350 0.000 0.000 0.268 265 T C 1.737 176.445 174.700 0.013 0.000 1.044 265 T CA 1.370 63.479 62.100 0.015 0.000 1.139 265 T CB -0.212 68.656 68.868 0.001 0.000 0.867 265 T HN 0.438 nan 8.240 nan 0.000 0.454 266 A N 0.384 123.209 122.820 0.009 0.000 1.930 266 A HA -0.082 4.238 4.320 0.000 0.000 0.217 266 A C 2.687 180.266 177.584 -0.009 0.000 1.175 266 A CA 1.287 53.313 52.037 -0.018 0.000 0.627 266 A CB -1.196 17.780 19.000 -0.040 0.000 0.815 266 A HN 0.622 nan 8.150 nan 0.000 0.443 267 C N -0.864 118.461 119.300 0.041 0.000 2.446 267 C HA -0.066 4.394 4.460 0.000 0.000 0.277 267 C C 2.677 177.723 174.990 0.094 0.000 1.275 267 C CA 1.120 60.202 59.018 0.108 0.000 1.727 267 C CB -0.905 26.964 27.740 0.214 0.000 2.010 267 C HN 0.684 nan 8.230 nan 0.000 0.486 268 E N 1.054 121.305 120.200 0.084 0.000 2.118 268 E HA -0.221 4.129 4.350 0.000 0.000 0.195 268 E C 2.343 178.959 176.600 0.027 0.000 0.992 268 E CA 1.203 57.649 56.400 0.076 0.000 0.804 268 E CB -0.369 29.373 29.700 0.071 0.000 0.741 268 E HN 0.582 nan 8.360 nan 0.000 0.458 269 R N -0.371 120.132 120.500 0.005 0.000 2.090 269 R HA -0.006 4.334 4.340 0.000 0.000 0.228 269 R C 2.218 178.490 176.300 -0.046 0.000 1.110 269 R CA 0.992 57.079 56.100 -0.023 0.000 0.973 269 R CB -0.107 30.176 30.300 -0.028 0.000 0.869 269 R HN 0.126 nan 8.270 nan 0.000 0.440 270 A N 1.238 124.031 122.820 -0.045 0.000 1.968 270 A HA -0.155 4.165 4.320 0.000 0.000 0.217 270 A C 2.021 179.525 177.584 -0.133 0.000 1.169 270 A CA 1.263 53.260 52.037 -0.067 0.000 0.638 270 A CB -0.356 18.625 19.000 -0.033 0.000 0.812 270 A HN 0.309 nan 8.150 nan 0.000 0.446 271 K N -0.093 120.217 120.400 -0.149 0.000 2.063 271 K HA -0.175 4.145 4.320 0.000 0.000 0.208 271 K C 2.204 178.652 176.600 -0.253 0.000 1.048 271 K CA 1.469 57.558 56.287 -0.330 0.000 0.928 271 K CB -0.208 32.214 32.500 -0.130 0.000 0.713 271 K HN 0.453 nan 8.250 nan 0.000 0.442 272 R N -0.201 120.226 120.500 -0.122 0.000 2.081 272 R HA -0.075 4.266 4.340 0.000 0.000 0.235 272 R C 2.335 178.576 176.300 -0.099 0.000 1.131 272 R CA 1.854 57.901 56.100 -0.089 0.000 0.960 272 R CB -0.467 29.797 30.300 -0.061 0.000 0.856 272 R HN 0.264 nan 8.270 nan 0.000 0.436 273 T N 1.550 116.043 114.554 -0.102 0.000 2.788 273 T HA -0.082 4.268 4.350 0.000 0.000 0.268 273 T C 1.645 176.284 174.700 -0.102 0.000 1.044 273 T CA 0.823 62.871 62.100 -0.087 0.000 1.139 273 T CB -0.111 68.710 68.868 -0.078 0.000 0.867 273 T HN -0.007 nan 8.240 nan 0.000 0.454 274 L N 1.398 122.524 121.223 -0.161 0.000 2.265 274 L HA 0.034 4.375 4.340 0.000 0.000 0.215 274 L C 2.445 179.240 176.870 -0.124 0.000 1.117 274 L CA 1.301 56.035 54.840 -0.176 0.000 0.782 274 L CB -1.041 40.796 42.059 -0.369 0.000 0.914 274 L HN 0.162 nan 8.230 nan 0.000 0.441 275 S N -2.321 113.308 115.700 -0.117 0.000 2.555 275 S HA -0.034 4.436 4.470 0.000 0.000 0.230 275 S C 1.891 176.463 174.600 -0.047 0.000 0.978 275 S CA 0.967 59.126 58.200 -0.068 0.000 0.934 275 S CB 0.014 63.180 63.200 -0.057 0.000 0.766 275 S HN 0.436 nan 8.310 nan 0.000 0.533 276 S N -0.254 115.417 115.700 -0.049 0.000 2.744 276 S HA 0.365 4.835 4.470 0.000 0.000 0.265 276 S C 0.007 174.588 174.600 -0.031 0.000 1.065 276 S CA -0.379 57.800 58.200 -0.035 0.000 1.191 276 S CB 0.371 63.550 63.200 -0.034 0.000 1.150 276 S HN 0.274 nan 8.310 nan 0.000 0.646 277 S N 0.223 115.901 115.700 -0.037 0.000 2.627 277 S HA 0.368 4.839 4.470 0.000 0.000 0.283 277 S C 0.701 175.287 174.600 -0.023 0.000 1.127 277 S CA -0.299 57.884 58.200 -0.028 0.000 0.863 277 S CB 1.720 64.900 63.200 -0.032 0.000 1.121 277 S HN 0.372 nan 8.310 nan 0.000 0.479 278 T N -1.471 113.077 114.554 -0.010 0.000 3.081 278 T HA 0.169 4.519 4.350 0.000 0.000 0.255 278 T C 0.301 175.006 174.700 0.009 0.000 1.113 278 T CA 0.322 62.424 62.100 0.003 0.000 1.082 278 T CB -0.443 68.429 68.868 0.007 0.000 0.939 278 T HN 0.732 nan 8.240 nan 0.000 0.506 279 Q N -0.373 119.426 119.800 -0.002 0.000 2.527 279 Q HA 0.692 5.033 4.340 0.000 0.000 0.280 279 Q C -2.138 173.856 176.000 -0.011 0.000 0.977 279 Q CA -1.335 54.472 55.803 0.007 0.000 0.837 279 Q CB 1.428 30.177 28.738 0.019 0.000 1.454 279 Q HN 0.197 nan 8.270 nan 0.000 0.387 280 A N 1.176 123.992 122.820 -0.007 0.000 2.475 280 A HA 0.839 5.159 4.320 0.000 0.000 0.301 280 A C -0.819 176.746 177.584 -0.031 0.000 1.059 280 A CA -0.318 51.700 52.037 -0.031 0.000 0.710 280 A CB 2.031 21.001 19.000 -0.050 0.000 1.288 280 A HN 1.002 nan 8.150 nan 0.000 0.408 281 S N 1.305 116.964 115.700 -0.067 0.000 2.578 281 S HA 0.738 5.208 4.470 0.000 0.000 0.283 281 S C -0.343 174.159 174.600 -0.165 0.000 1.195 281 S CA -0.592 57.544 58.200 -0.107 0.000 1.050 281 S CB 0.919 64.047 63.200 -0.120 0.000 1.012 281 S HN 0.499 nan 8.310 nan 0.000 0.511 282 I N 2.337 122.763 120.570 -0.240 0.000 2.328 282 I HA 0.378 4.548 4.170 0.000 0.000 0.287 282 I C 0.196 176.111 176.117 -0.337 0.000 1.012 282 I CA -0.018 61.096 61.300 -0.310 0.000 1.195 282 I CB 0.932 38.617 38.000 -0.526 0.000 1.350 282 I HN 0.872 nan 8.210 nan 0.000 0.464 283 E N 8.488 128.498 120.200 -0.317 0.000 2.149 283 E HA 0.450 4.801 4.350 0.000 0.000 0.255 283 E C -1.330 175.167 176.600 -0.171 0.000 0.888 283 E CA -0.414 55.691 56.400 -0.491 0.000 0.742 283 E CB 1.129 30.436 29.700 -0.656 0.000 1.164 283 E HN 0.525 nan 8.360 nan 0.000 0.422 284 I N 3.634 124.266 120.570 0.102 0.000 2.410 284 I HA 0.233 4.404 4.170 0.000 0.000 0.286 284 I C -0.191 176.138 176.117 0.352 0.000 1.009 284 I CA -0.885 60.534 61.300 0.199 0.000 1.111 284 I CB 1.565 39.679 38.000 0.191 0.000 1.262 284 I HN 0.240 nan 8.210 nan 0.000 0.443 285 D N 4.450 125.013 120.400 0.271 0.000 2.351 285 D HA 0.025 4.665 4.640 0.000 0.000 0.251 285 D C 0.584 176.963 176.300 0.132 0.000 1.137 285 D CA 0.489 54.621 54.000 0.220 0.000 0.879 285 D CB 1.463 42.362 40.800 0.166 0.000 1.181 285 D HN 0.591 nan 8.370 nan 0.000 0.448 286 S N 1.612 117.371 115.700 0.098 0.000 3.356 286 S HA -0.216 4.255 4.470 0.000 0.000 0.376 286 S C 0.973 175.614 174.600 0.068 0.000 0.924 286 S CA -0.195 58.044 58.200 0.065 0.000 1.316 286 S CB -0.861 62.359 63.200 0.034 0.000 0.922 286 S HN 0.477 nan 8.310 nan 0.000 0.553 287 L N 2.720 124.000 121.223 0.094 0.000 2.023 287 L HA 0.327 4.667 4.340 0.000 0.000 0.205 287 L C 0.482 177.365 176.870 0.022 0.000 1.073 287 L CA 1.920 56.779 54.840 0.032 0.000 0.745 287 L CB -0.051 41.989 42.059 -0.031 0.000 0.900 287 L HN 0.751 nan 8.230 nan 0.000 0.435 288 Y N 0.156 120.365 120.300 -0.151 0.000 2.406 288 Y HA 0.387 4.938 4.550 0.000 0.000 0.340 288 Y C 0.616 176.507 175.900 -0.016 0.000 0.975 288 Y CA -1.088 56.935 58.100 -0.129 0.000 1.056 288 Y CB 1.100 39.405 38.460 -0.258 0.000 1.210 288 Y HN 0.497 nan 8.280 nan 0.000 0.448 289 E N 2.450 122.437 120.200 -0.356 0.000 3.213 289 E HA -0.301 4.049 4.350 0.000 0.000 0.374 289 E C 0.354 176.904 176.600 -0.083 0.000 1.500 289 E CA 1.427 57.684 56.400 -0.238 0.000 1.497 289 E CB -1.353 28.241 29.700 -0.177 0.000 1.692 289 E HN 0.907 nan 8.360 nan 0.000 0.494 290 G N 0.648 109.426 108.800 -0.037 0.000 3.774 290 G HA2 0.450 4.410 3.960 0.000 0.000 0.287 290 G HA3 0.450 4.410 3.960 0.000 0.000 0.287 290 G C 0.055 174.954 174.900 -0.001 0.000 1.030 290 G CA -0.279 44.810 45.100 -0.017 0.000 0.824 290 G HN 0.185 nan 8.290 nan 0.000 0.518 291 I N 1.917 122.508 120.570 0.034 0.000 2.352 291 I HA 0.192 4.362 4.170 0.000 0.000 0.290 291 I C -0.629 175.548 176.117 0.099 0.000 1.036 291 I CA -0.725 60.585 61.300 0.017 0.000 1.336 291 I CB 1.092 39.076 38.000 -0.026 0.000 1.407 291 I HN -0.059 nan 8.210 nan 0.000 0.497 292 D N 6.008 126.423 120.400 0.024 0.000 2.302 292 D HA 0.160 4.801 4.640 0.000 0.000 0.248 292 D C -0.668 175.791 176.300 0.265 0.000 1.094 292 D CA 0.050 54.080 54.000 0.050 0.000 0.897 292 D CB 1.672 42.280 40.800 -0.320 0.000 1.200 292 D HN 0.206 nan 8.370 nan 0.000 0.429 293 F N 3.397 123.510 119.950 0.272 0.000 2.325 293 F HA 0.225 4.752 4.527 0.000 0.000 0.369 293 F C -1.403 174.699 175.800 0.503 0.000 1.095 293 F CA -1.029 57.202 58.000 0.385 0.000 1.082 293 F CB 0.086 39.309 39.000 0.372 0.000 1.289 293 F HN 0.105 nan 8.300 nan 0.000 0.462 294 Y N 3.970 124.227 120.300 -0.071 0.000 2.334 294 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 294 Y C 0.508 176.234 175.900 -0.289 0.000 0.960 294 Y CA -1.073 56.921 58.100 -0.176 0.000 1.164 294 Y CB 1.201 39.637 38.460 -0.040 0.000 1.155 294 Y HN 0.625 nan 8.280 nan 0.000 0.478 295 T N -1.562 112.823 114.554 -0.281 0.000 2.612 295 T HA 0.861 5.211 4.350 0.000 0.000 0.296 295 T C -0.522 174.094 174.700 -0.139 0.000 1.148 295 T CA -0.804 61.167 62.100 -0.215 0.000 1.077 295 T CB 1.823 70.497 68.868 -0.323 0.000 1.591 295 T HN 0.494 nan 8.240 nan 0.000 0.479 296 S N -0.602 115.101 115.700 0.004 0.000 2.595 296 S HA 0.704 5.174 4.470 0.000 0.000 0.270 296 S C -2.018 172.717 174.600 0.226 0.000 1.145 296 S CA -1.080 57.156 58.200 0.061 0.000 0.825 296 S CB 0.625 63.838 63.200 0.023 0.000 1.107 296 S HN 1.032 nan 8.310 nan 0.000 0.461 297 I N 0.565 121.264 120.570 0.214 0.000 2.892 297 I HA 0.796 4.966 4.170 0.000 0.000 0.306 297 I C 0.229 176.418 176.117 0.120 0.000 1.078 297 I CA -0.773 60.665 61.300 0.230 0.000 1.032 297 I CB 1.927 40.114 38.000 0.312 0.000 1.229 297 I HN 0.916 nan 8.210 nan 0.000 0.435 298 T N -1.102 113.510 114.554 0.097 0.000 2.945 298 T HA 0.473 4.823 4.350 0.000 0.000 0.286 298 T C 0.788 175.547 174.700 0.098 0.000 1.025 298 T CA -0.740 61.402 62.100 0.070 0.000 1.039 298 T CB 1.896 70.795 68.868 0.052 0.000 1.068 298 T HN 0.788 nan 8.240 nan 0.000 0.497 299 R N 0.606 121.157 120.500 0.085 0.000 2.120 299 R HA -0.076 4.264 4.340 0.000 0.000 0.234 299 R C 2.335 178.735 176.300 0.168 0.000 1.123 299 R CA 1.521 57.704 56.100 0.139 0.000 0.975 299 R CB -0.912 29.438 30.300 0.083 0.000 0.866 299 R HN 0.831 nan 8.270 nan 0.000 0.446 300 A N 1.051 123.925 122.820 0.090 0.000 1.877 300 A HA -0.129 4.191 4.320 0.000 0.000 0.216 300 A C 2.181 179.781 177.584 0.028 0.000 1.186 300 A CA 1.051 53.120 52.037 0.054 0.000 0.620 300 A CB -0.473 18.544 19.000 0.028 0.000 0.822 300 A HN 0.228 nan 8.150 nan 0.000 0.443 301 R N -1.810 118.704 120.500 0.022 0.000 2.092 301 R HA -0.105 4.235 4.340 0.000 0.000 0.231 301 R C 1.961 178.223 176.300 -0.064 0.000 1.119 301 R CA 1.484 57.552 56.100 -0.054 0.000 0.970 301 R CB -0.666 29.588 30.300 -0.078 0.000 0.864 301 R HN 0.616 nan 8.270 nan 0.000 0.440 302 F N 2.170 122.068 119.950 -0.088 0.000 2.075 302 F HA -0.183 4.344 4.527 0.000 0.000 0.297 302 F C 1.981 177.740 175.800 -0.068 0.000 1.113 302 F CA 1.688 59.649 58.000 -0.064 0.000 1.218 302 F CB -0.237 38.773 39.000 0.016 0.000 0.984 302 F HN 0.007 nan 8.300 nan 0.000 0.472 303 E N -0.248 119.918 120.200 -0.058 0.000 2.118 303 E HA -0.295 4.055 4.350 0.000 0.000 0.195 303 E C 2.024 178.477 176.600 -0.244 0.000 0.992 303 E CA 1.457 57.809 56.400 -0.081 0.000 0.804 303 E CB -0.286 29.476 29.700 0.103 0.000 0.741 303 E HN 0.606 nan 8.360 nan 0.000 0.458 304 E N 1.306 121.397 120.200 -0.181 0.000 2.110 304 E HA -0.177 4.173 4.350 0.000 0.000 0.193 304 E C 1.859 178.298 176.600 -0.268 0.000 0.988 304 E CA 1.096 57.385 56.400 -0.184 0.000 0.804 304 E CB -0.352 29.273 29.700 -0.125 0.000 0.745 304 E HN 0.248 nan 8.360 nan 0.000 0.458 305 L N -0.126 120.891 121.223 -0.344 0.000 2.217 305 L HA -0.009 4.331 4.340 0.000 0.000 0.211 305 L C 1.089 177.695 176.870 -0.440 0.000 1.107 305 L CA 1.321 55.952 54.840 -0.348 0.000 0.783 305 L CB -0.264 41.594 42.059 -0.334 0.000 0.919 305 L HN 0.188 nan 8.230 nan 0.000 0.442 306 N N -1.038 117.228 118.700 -0.723 0.000 2.204 306 N HA 0.191 4.931 4.740 0.000 0.000 0.219 306 N C 1.581 176.502 175.510 -0.982 0.000 1.151 306 N CA 0.423 52.876 53.050 -0.996 0.000 0.867 306 N CB 0.534 37.946 38.487 -1.791 0.000 1.043 306 N HN 0.108 nan 8.380 nan 0.000 0.516 307 A N 2.041 124.523 122.820 -0.564 0.000 1.896 307 A HA -0.315 4.005 4.320 0.000 0.000 0.220 307 A C 1.912 179.388 177.584 -0.180 0.000 1.206 307 A CA 2.287 54.154 52.037 -0.283 0.000 0.647 307 A CB -0.636 18.267 19.000 -0.162 0.000 0.828 307 A HN 0.534 nan 8.150 nan 0.000 0.455 308 D N -0.533 119.766 120.400 -0.168 0.000 2.144 308 D HA -0.139 4.501 4.640 0.000 0.000 0.199 308 D C 1.746 178.011 176.300 -0.058 0.000 0.984 308 D CA 1.331 55.279 54.000 -0.087 0.000 0.834 308 D CB -0.512 40.243 40.800 -0.075 0.000 0.955 308 D HN 0.308 nan 8.370 nan 0.000 0.465 309 L N -0.031 121.122 121.223 -0.116 0.000 2.027 309 L HA -0.049 4.291 4.340 0.000 0.000 0.206 309 L C 2.514 179.457 176.870 0.123 0.000 1.074 309 L CA 1.048 55.890 54.840 0.003 0.000 0.745 309 L CB -1.162 40.924 42.059 0.045 0.000 0.898 309 L HN -0.067 nan 8.230 nan 0.000 0.433 310 F N 0.102 119.993 119.950 -0.098 0.000 2.069 310 F HA -0.196 4.331 4.527 0.000 0.000 0.298 310 F C 2.792 178.558 175.800 -0.056 0.000 1.113 310 F CA 1.359 59.281 58.000 -0.129 0.000 1.214 310 F CB -1.132 37.742 39.000 -0.210 0.000 0.978 310 F HN 0.117 nan 8.300 nan 0.000 0.474 311 R N 0.365 120.957 120.500 0.154 0.000 2.081 311 R HA -0.120 4.220 4.340 0.000 0.000 0.235 311 R C 2.414 178.756 176.300 0.070 0.000 1.131 311 R CA 1.465 57.615 56.100 0.084 0.000 0.960 311 R CB -0.915 29.413 30.300 0.047 0.000 0.856 311 R HN 0.353 nan 8.270 nan 0.000 0.436 312 G N -0.965 107.878 108.800 0.071 0.000 2.498 312 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 312 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 312 G C 1.248 176.215 174.900 0.113 0.000 1.119 312 G CA 1.016 46.161 45.100 0.074 0.000 0.766 312 G HN 0.331 nan 8.290 nan 0.000 0.552 313 T N 0.821 115.445 114.554 0.116 0.000 2.849 313 T HA -0.028 4.322 4.350 0.000 0.000 0.270 313 T C 2.307 177.188 174.700 0.303 0.000 1.066 313 T CA 0.698 62.893 62.100 0.158 0.000 1.130 313 T CB -0.165 68.752 68.868 0.081 0.000 0.864 313 T HN 0.263 nan 8.240 nan 0.000 0.481 314 L N 0.187 121.475 121.223 0.109 0.000 2.313 314 L HA 0.008 4.348 4.340 0.000 0.000 0.214 314 L C 2.352 179.165 176.870 -0.095 0.000 1.119 314 L CA 0.584 55.368 54.840 -0.093 0.000 0.809 314 L CB -0.414 41.488 42.059 -0.262 0.000 0.933 314 L HN 0.101 nan 8.230 nan 0.000 0.449 315 D N 0.679 121.090 120.400 0.018 0.000 2.092 315 D HA -0.130 4.510 4.640 0.000 0.000 0.193 315 D C -0.373 175.944 176.300 0.029 0.000 0.994 315 D CA 1.477 55.491 54.000 0.024 0.000 0.828 315 D CB -1.266 39.564 40.800 0.049 0.000 0.963 315 D HN 0.208 nan 8.370 nan 0.000 0.450 316 P HA -0.058 nan 4.420 nan 0.000 0.220 316 P C 1.614 178.906 177.300 -0.015 0.000 1.148 316 P CA 0.532 63.633 63.100 0.002 0.000 0.803 316 P CB 0.224 31.889 31.700 -0.058 0.000 0.782 317 V N 0.079 120.008 119.914 0.024 0.000 2.307 317 V HA -0.228 3.893 4.120 0.000 0.000 0.245 317 V C 2.309 178.419 176.094 0.026 0.000 1.045 317 V CA 1.738 64.061 62.300 0.039 0.000 1.024 317 V CB -1.019 30.794 31.823 -0.017 0.000 0.651 317 V HN 0.174 nan 8.190 nan 0.000 0.449 318 E N 0.157 120.336 120.200 -0.035 0.000 2.058 318 E HA -0.313 4.037 4.350 0.000 0.000 0.194 318 E C 2.276 178.914 176.600 0.063 0.000 0.997 318 E CA 1.731 58.168 56.400 0.062 0.000 0.801 318 E CB -0.156 29.577 29.700 0.055 0.000 0.746 318 E HN 0.538 nan 8.360 nan 0.000 0.450 319 K N 0.782 121.202 120.400 0.033 0.000 2.057 319 K HA -0.151 4.169 4.320 0.000 0.000 0.207 319 K C 2.083 178.701 176.600 0.030 0.000 1.049 319 K CA 1.286 57.588 56.287 0.026 0.000 0.931 319 K CB -0.144 32.361 32.500 0.008 0.000 0.714 319 K HN 0.078 nan 8.250 nan 0.000 0.440 320 A N 1.053 123.891 122.820 0.030 0.000 1.908 320 A HA -0.164 4.156 4.320 0.000 0.000 0.218 320 A C 1.998 179.621 177.584 0.065 0.000 1.181 320 A CA 1.346 53.406 52.037 0.038 0.000 0.627 320 A CB -0.650 18.374 19.000 0.040 0.000 0.818 320 A HN 0.291 nan 8.150 nan 0.000 0.445 321 L N 0.385 121.666 121.223 0.096 0.000 1.970 321 L HA -0.210 4.131 4.340 0.000 0.000 0.212 321 L C 2.791 179.702 176.870 0.069 0.000 1.071 321 L CA 2.558 57.462 54.840 0.106 0.000 0.751 321 L CB -1.317 40.828 42.059 0.144 0.000 0.889 321 L HN 0.712 nan 8.230 nan 0.000 0.432 322 R N -0.787 119.748 120.500 0.059 0.000 2.096 322 R HA -0.151 4.189 4.340 0.000 0.000 0.235 322 R C 1.657 177.977 176.300 0.034 0.000 1.127 322 R CA 1.733 57.858 56.100 0.042 0.000 0.968 322 R CB -0.672 29.651 30.300 0.037 0.000 0.861 322 R HN 0.268 nan 8.270 nan 0.000 0.440 323 D N 1.326 121.745 120.400 0.033 0.000 2.117 323 D HA -0.060 4.580 4.640 0.000 0.000 0.198 323 D C 1.845 178.163 176.300 0.030 0.000 0.982 323 D CA 1.772 55.788 54.000 0.027 0.000 0.828 323 D CB -0.222 40.591 40.800 0.022 0.000 0.967 323 D HN 0.468 nan 8.370 nan 0.000 0.464 324 A N 0.369 123.211 122.820 0.036 0.000 2.206 324 A HA -0.066 4.255 4.320 0.000 0.000 0.211 324 A C 0.584 178.187 177.584 0.032 0.000 1.158 324 A CA 0.396 52.455 52.037 0.036 0.000 0.761 324 A CB -0.098 18.928 19.000 0.044 0.000 0.801 324 A HN 0.010 nan 8.150 nan 0.000 0.473 325 K N -1.514 118.905 120.400 0.032 0.000 3.125 325 K HA -0.152 4.169 4.320 0.000 0.000 0.268 325 K C -0.633 175.982 176.600 0.025 0.000 1.078 325 K CA 0.776 57.079 56.287 0.026 0.000 0.775 325 K CB -2.387 30.127 32.500 0.022 0.000 1.253 325 K HN 0.564 nan 8.250 nan 0.000 0.486 326 L N -0.627 120.615 121.223 0.033 0.000 2.309 326 L HA 0.490 4.830 4.340 0.000 0.000 0.261 326 L C 0.191 177.083 176.870 0.037 0.000 1.021 326 L CA -1.138 53.720 54.840 0.029 0.000 0.823 326 L CB 1.841 43.917 42.059 0.028 0.000 1.366 326 L HN 0.020 nan 8.230 nan 0.000 0.423 327 D N -0.818 119.598 120.400 0.026 0.000 2.272 327 D HA 0.270 4.910 4.640 0.000 0.000 0.247 327 D C 0.614 176.941 176.300 0.044 0.000 0.990 327 D CA -0.507 53.504 54.000 0.019 0.000 0.931 327 D CB 1.629 42.427 40.800 -0.003 0.000 1.195 327 D HN 0.352 nan 8.370 nan 0.000 0.477 328 K N 0.007 120.415 120.400 0.014 0.000 2.089 328 K HA -0.182 4.138 4.320 0.000 0.000 0.210 328 K C 1.893 178.576 176.600 0.139 0.000 1.048 328 K CA 1.774 58.108 56.287 0.080 0.000 0.926 328 K CB -0.284 32.097 32.500 -0.198 0.000 0.714 328 K HN 0.511 nan 8.250 nan 0.000 0.448 329 S N 0.997 116.720 115.700 0.039 0.000 2.442 329 S HA -0.176 4.295 4.470 0.000 0.000 0.236 329 S C 1.796 176.399 174.600 0.004 0.000 1.007 329 S CA 0.952 59.170 58.200 0.030 0.000 0.965 329 S CB -0.167 63.038 63.200 0.008 0.000 0.773 329 S HN 0.336 nan 8.310 nan 0.000 0.504 330 Q N 0.553 120.338 119.800 -0.024 0.000 2.432 330 Q HA 0.260 4.601 4.340 0.000 0.000 0.205 330 Q C 0.424 176.211 176.000 -0.355 0.000 0.945 330 Q CA 0.146 55.874 55.803 -0.125 0.000 0.924 330 Q CB -0.253 28.442 28.738 -0.071 0.000 1.016 330 Q HN 0.866 nan 8.270 nan 0.000 0.503 331 I N -1.806 118.646 120.570 -0.197 0.000 2.396 331 I HA 0.073 4.244 4.170 0.000 0.000 0.289 331 I C 0.428 176.376 176.117 -0.281 0.000 1.056 331 I CA 0.035 61.178 61.300 -0.261 0.000 1.365 331 I CB 0.897 38.846 38.000 -0.085 0.000 1.407 331 I HN -0.004 nan 8.210 nan 0.000 0.509 332 H N 3.356 122.402 119.070 -0.040 0.000 2.384 332 H HA 0.260 4.816 4.556 0.000 0.000 0.300 332 H C -0.275 175.000 175.328 -0.089 0.000 1.057 332 H CA 0.864 56.879 56.048 -0.054 0.000 1.370 332 H CB 0.245 29.981 29.762 -0.044 0.000 1.417 332 H HN 0.636 nan 8.280 nan 0.000 0.527 333 D N 0.314 120.707 120.400 -0.013 0.000 2.819 333 D HA 0.342 4.982 4.640 0.000 0.000 0.232 333 D C -0.739 175.466 176.300 -0.159 0.000 1.160 333 D CA -0.388 53.559 54.000 -0.088 0.000 0.858 333 D CB 3.088 43.851 40.800 -0.061 0.000 1.610 333 D HN 0.049 nan 8.370 nan 0.000 0.481 334 I N 1.633 122.074 120.570 -0.216 0.000 2.410 334 I HA 0.238 4.408 4.170 0.000 0.000 0.286 334 I C -0.157 175.845 176.117 -0.191 0.000 1.009 334 I CA -1.078 60.080 61.300 -0.236 0.000 1.111 334 I CB 2.090 39.872 38.000 -0.363 0.000 1.262 334 I HN 0.032 nan 8.210 nan 0.000 0.443 335 V N 7.219 127.067 119.914 -0.111 0.000 2.495 335 V HA 0.575 4.696 4.120 0.000 0.000 0.298 335 V C -0.604 175.518 176.094 0.047 0.000 1.031 335 V CA -0.511 61.725 62.300 -0.107 0.000 0.871 335 V CB 1.782 33.545 31.823 -0.100 0.000 0.988 335 V HN 0.580 nan 8.190 nan 0.000 0.432 336 L N 6.332 127.590 121.223 0.059 0.000 2.305 336 L HA 0.662 5.002 4.340 0.000 0.000 0.281 336 L C -0.418 176.560 176.870 0.181 0.000 1.085 336 L CA -0.416 54.517 54.840 0.154 0.000 0.813 336 L CB 1.495 43.613 42.059 0.099 0.000 1.157 336 L HN 0.542 nan 8.230 nan 0.000 0.436 337 V N 1.364 121.403 119.914 0.207 0.000 2.962 337 V HA 0.906 5.026 4.120 0.000 0.000 0.313 337 V C 0.161 176.348 176.094 0.154 0.000 1.099 337 V CA -0.530 61.863 62.300 0.155 0.000 0.971 337 V CB 1.784 33.684 31.823 0.127 0.000 1.028 337 V HN 0.990 nan 8.190 nan 0.000 0.430 338 G N 2.102 110.970 108.800 0.112 0.000 2.788 338 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 338 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 338 G C 0.650 175.606 174.900 0.093 0.000 1.147 338 G CA -0.083 45.081 45.100 0.107 0.000 0.755 338 G HN 1.468 nan 8.290 nan 0.000 0.634 339 G N 0.115 108.950 108.800 0.059 0.000 2.448 339 G HA2 0.040 4.000 3.960 0.000 0.000 0.219 339 G HA3 0.040 4.000 3.960 0.000 0.000 0.219 339 G C 1.947 176.893 174.900 0.077 0.000 1.127 339 G CA 1.952 47.068 45.100 0.027 0.000 0.766 339 G HN 1.326 nan 8.290 nan 0.000 0.552 340 S N 0.367 116.149 115.700 0.137 0.000 2.481 340 S HA -0.078 4.392 4.470 0.000 0.000 0.231 340 S C 2.521 177.221 174.600 0.167 0.000 0.996 340 S CA 1.420 59.748 58.200 0.214 0.000 0.942 340 S CB -0.226 63.176 63.200 0.336 0.000 0.768 340 S HN 0.699 nan 8.310 nan 0.000 0.520 341 T N 0.158 114.806 114.554 0.157 0.000 3.113 341 T HA 0.082 4.432 4.350 0.000 0.000 0.263 341 T C 1.446 176.176 174.700 0.050 0.000 1.143 341 T CA 0.395 62.580 62.100 0.141 0.000 1.090 341 T CB -0.231 68.761 68.868 0.205 0.000 0.922 341 T HN 0.269 nan 8.240 nan 0.000 0.521 342 R N 0.296 120.821 120.500 0.040 0.000 2.280 342 R HA 0.261 4.601 4.340 0.000 0.000 0.207 342 R C 0.388 176.676 176.300 -0.020 0.000 1.043 342 R CA 0.181 56.285 56.100 0.007 0.000 1.006 342 R CB -0.314 29.988 30.300 0.005 0.000 0.885 342 R HN 0.477 nan 8.270 nan 0.000 0.467 343 I N 2.443 122.994 120.570 -0.032 0.000 2.587 343 I HA -0.006 4.164 4.170 0.000 0.000 0.284 343 I C -1.511 174.529 176.117 -0.129 0.000 1.134 343 I CA -1.574 59.676 61.300 -0.083 0.000 1.410 343 I CB 0.978 38.877 38.000 -0.168 0.000 1.392 343 I HN -0.193 nan 8.210 nan 0.000 0.545 344 P HA -0.231 nan 4.420 nan 0.000 0.216 344 P C 1.530 178.757 177.300 -0.123 0.000 1.157 344 P CA 1.244 64.296 63.100 -0.081 0.000 0.880 344 P CB 0.196 31.871 31.700 -0.042 0.000 0.791 345 K N -0.472 119.827 120.400 -0.169 0.000 2.147 345 K HA -0.109 4.211 4.320 0.000 0.000 0.205 345 K C 1.877 178.298 176.600 -0.299 0.000 1.049 345 K CA 1.283 57.444 56.287 -0.210 0.000 0.936 345 K CB -0.956 31.418 32.500 -0.211 0.000 0.722 345 K HN -0.015 nan 8.250 nan 0.000 0.446 346 I N 1.029 121.345 120.570 -0.424 0.000 2.315 346 I HA -0.211 3.959 4.170 0.000 0.000 0.248 346 I C 2.078 178.057 176.117 -0.230 0.000 1.117 346 I CA 1.384 62.476 61.300 -0.347 0.000 1.404 346 I CB -1.020 36.801 38.000 -0.298 0.000 1.071 346 I HN 0.361 nan 8.210 nan 0.000 0.419 347 Q N 0.489 120.179 119.800 -0.183 0.000 2.079 347 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 347 Q C 2.257 178.194 176.000 -0.105 0.000 0.974 347 Q CA 1.436 57.154 55.803 -0.142 0.000 0.840 347 Q CB -0.127 28.552 28.738 -0.099 0.000 0.898 347 Q HN 0.437 nan 8.270 nan 0.000 0.430 348 K N 0.704 121.050 120.400 -0.089 0.000 2.002 348 K HA -0.197 4.123 4.320 0.000 0.000 0.209 348 K C 2.057 178.637 176.600 -0.033 0.000 1.048 348 K CA 0.951 57.208 56.287 -0.050 0.000 0.930 348 K CB -0.116 32.358 32.500 -0.043 0.000 0.714 348 K HN 0.053 nan 8.250 nan 0.000 0.438 349 L N 1.687 122.879 121.223 -0.052 0.000 2.043 349 L HA -0.185 4.155 4.340 0.000 0.000 0.212 349 L C 2.181 179.061 176.870 0.016 0.000 1.075 349 L CA 1.518 56.346 54.840 -0.019 0.000 0.752 349 L CB -0.545 41.488 42.059 -0.045 0.000 0.891 349 L HN 0.330 nan 8.230 nan 0.000 0.432 350 L N -1.570 119.624 121.223 -0.048 0.000 2.109 350 L HA -0.213 4.127 4.340 0.000 0.000 0.207 350 L C 2.501 179.487 176.870 0.193 0.000 1.086 350 L CA 1.225 56.071 54.840 0.009 0.000 0.760 350 L CB -0.101 41.800 42.059 -0.264 0.000 0.910 350 L HN 0.438 nan 8.230 nan 0.000 0.437 351 Q N -0.189 119.660 119.800 0.082 0.000 2.079 351 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 351 Q C 1.653 177.722 176.000 0.115 0.000 0.974 351 Q CA 1.989 57.851 55.803 0.099 0.000 0.840 351 Q CB 0.182 28.933 28.738 0.022 0.000 0.898 351 Q HN 0.417 nan 8.270 nan 0.000 0.430 352 D N -0.220 120.229 120.400 0.081 0.000 2.123 352 D HA -0.177 4.463 4.640 0.000 0.000 0.196 352 D C 1.429 177.763 176.300 0.056 0.000 0.992 352 D CA 0.907 54.941 54.000 0.056 0.000 0.833 352 D CB -0.338 40.490 40.800 0.046 0.000 0.954 352 D HN 0.254 nan 8.370 nan 0.000 0.455 353 F N 0.029 119.950 119.950 -0.049 0.000 2.171 353 F HA -0.120 4.407 4.527 0.000 0.000 0.300 353 F C 1.359 176.991 175.800 -0.279 0.000 1.090 353 F CA 1.051 58.952 58.000 -0.165 0.000 1.293 353 F CB -0.153 38.724 39.000 -0.204 0.000 1.013 353 F HN -0.159 nan 8.300 nan 0.000 0.486 354 F N 1.500 121.465 119.950 0.025 0.000 2.701 354 F HA 0.212 4.740 4.527 0.000 0.000 0.295 354 F C 0.468 176.220 175.800 -0.081 0.000 1.165 354 F CA -0.187 57.778 58.000 -0.058 0.000 1.399 354 F CB -1.483 37.540 39.000 0.038 0.000 0.996 354 F HN -0.013 nan 8.300 nan 0.000 0.513 355 N N 0.490 119.180 118.700 -0.016 0.000 2.705 355 N HA -0.232 4.508 4.740 0.000 0.000 0.255 355 N C 1.175 176.696 175.510 0.019 0.000 1.008 355 N CA 0.325 53.363 53.050 -0.021 0.000 0.742 355 N CB -1.142 37.311 38.487 -0.056 0.000 0.906 355 N HN 0.632 nan 8.380 nan 0.000 0.541 356 G N -0.762 108.061 108.800 0.038 0.000 2.179 356 G HA2 -0.415 3.545 3.960 0.000 0.000 0.260 356 G HA3 -0.415 3.545 3.960 0.000 0.000 0.260 356 G C 0.181 175.098 174.900 0.028 0.000 0.977 356 G CA 0.548 45.664 45.100 0.026 0.000 0.641 356 G HN 0.615 nan 8.290 nan 0.000 0.533 357 K N 1.137 121.569 120.400 0.053 0.000 2.518 357 K HA 0.242 4.562 4.320 0.000 0.000 0.276 357 K C 0.477 177.067 176.600 -0.017 0.000 0.974 357 K CA 0.329 56.628 56.287 0.020 0.000 0.986 357 K CB 0.152 32.667 32.500 0.025 0.000 0.901 357 K HN 0.443 nan 8.250 nan 0.000 0.497 358 E N 2.644 122.820 120.200 -0.040 0.000 2.360 358 E HA 0.113 4.463 4.350 0.000 0.000 0.269 358 E C -0.826 175.716 176.600 -0.096 0.000 1.022 358 E CA -0.398 55.967 56.400 -0.057 0.000 0.887 358 E CB 0.396 30.064 29.700 -0.054 0.000 0.990 358 E HN 0.194 nan 8.360 nan 0.000 0.426 359 L N 3.070 124.233 121.223 -0.100 0.000 2.307 359 L HA 0.234 4.574 4.340 0.000 0.000 0.282 359 L C -0.007 176.765 176.870 -0.163 0.000 1.051 359 L CA -0.399 54.360 54.840 -0.136 0.000 0.804 359 L CB 0.910 42.901 42.059 -0.114 0.000 1.197 359 L HN 0.482 nan 8.230 nan 0.000 0.431 360 N N 4.474 123.022 118.700 -0.253 0.000 2.401 360 N HA 0.178 4.918 4.740 0.000 0.000 0.255 360 N C 0.138 175.481 175.510 -0.278 0.000 1.110 360 N CA 0.029 52.823 53.050 -0.427 0.000 0.949 360 N CB 0.831 38.815 38.487 -0.839 0.000 1.110 360 N HN 0.576 nan 8.380 nan 0.000 0.490 361 K N -0.869 119.480 120.400 -0.085 0.000 2.850 361 K HA 0.089 4.409 4.320 0.000 0.000 0.175 361 K C 0.440 177.111 176.600 0.117 0.000 1.137 361 K CA -0.305 56.021 56.287 0.066 0.000 1.125 361 K CB -0.337 32.169 32.500 0.010 0.000 0.766 361 K HN 0.234 nan 8.250 nan 0.000 0.438 362 S N 0.415 116.227 115.700 0.186 0.000 2.453 362 S HA 0.109 4.580 4.470 0.000 0.000 0.231 362 S C 0.936 175.575 174.600 0.065 0.000 1.005 362 S CA 0.041 58.313 58.200 0.120 0.000 0.949 362 S CB -0.486 62.792 63.200 0.130 0.000 0.774 362 S HN 0.344 nan 8.310 nan 0.000 0.510 363 I N 2.876 123.475 120.570 0.048 0.000 2.353 363 I HA 0.205 4.375 4.170 0.000 0.000 0.293 363 I C -0.277 175.829 176.117 -0.019 0.000 0.992 363 I CA -0.771 60.456 61.300 -0.122 0.000 1.268 363 I CB 0.636 38.328 38.000 -0.514 0.000 1.387 363 I HN 0.025 nan 8.210 nan 0.000 0.478 364 N N 8.152 126.847 118.700 -0.008 0.000 2.301 364 N HA -0.047 4.693 4.740 0.000 0.000 0.267 364 N C -1.672 173.849 175.510 0.019 0.000 1.304 364 N CA -0.686 52.371 53.050 0.011 0.000 0.851 364 N CB 0.679 39.170 38.487 0.007 0.000 1.070 364 N HN 0.347 nan 8.380 nan 0.000 0.483 365 P HA -0.149 nan 4.420 nan 0.000 0.217 365 P C 0.496 177.827 177.300 0.052 0.000 1.148 365 P CA 1.216 64.356 63.100 0.067 0.000 0.828 365 P CB 0.197 31.947 31.700 0.083 0.000 0.783 366 D N -1.070 119.346 120.400 0.026 0.000 2.349 366 D HA -0.084 4.556 4.640 0.000 0.000 0.224 366 D C 1.105 177.416 176.300 0.019 0.000 1.029 366 D CA 0.633 54.642 54.000 0.014 0.000 0.879 366 D CB -0.676 40.102 40.800 -0.036 0.000 0.906 366 D HN 0.282 nan 8.370 nan 0.000 0.528 367 E N -0.309 119.906 120.200 0.026 0.000 2.539 367 E HA 0.321 4.671 4.350 0.000 0.000 0.215 367 E C 1.783 178.422 176.600 0.066 0.000 0.965 367 E CA 0.203 56.629 56.400 0.044 0.000 1.019 367 E CB 0.576 30.307 29.700 0.052 0.000 1.059 367 E HN 0.230 nan 8.360 nan 0.000 0.496 368 A N 1.207 124.043 122.820 0.026 0.000 1.892 368 A HA -0.182 4.138 4.320 0.000 0.000 0.218 368 A C 2.387 179.989 177.584 0.031 0.000 1.188 368 A CA 1.463 53.489 52.037 -0.017 0.000 0.631 368 A CB -0.714 18.288 19.000 0.003 0.000 0.822 368 A HN 0.117 nan 8.150 nan 0.000 0.447 369 V N -0.246 119.689 119.914 0.035 0.000 2.295 369 V HA -0.227 3.893 4.120 0.000 0.000 0.246 369 V C 3.046 179.157 176.094 0.029 0.000 1.049 369 V CA 1.955 64.266 62.300 0.019 0.000 1.024 369 V CB -1.372 30.451 31.823 0.000 0.000 0.648 369 V HN 0.626 nan 8.190 nan 0.000 0.447 370 A N -0.978 121.865 122.820 0.039 0.000 1.902 370 A HA -0.264 4.056 4.320 0.000 0.000 0.217 370 A C 2.168 179.782 177.584 0.049 0.000 1.181 370 A CA 2.018 54.071 52.037 0.026 0.000 0.623 370 A CB -0.787 18.223 19.000 0.017 0.000 0.818 370 A HN 0.597 nan 8.150 nan 0.000 0.443 371 Y N 0.768 121.037 120.300 -0.052 0.000 2.097 371 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 371 Y C 2.559 178.428 175.900 -0.052 0.000 1.152 371 Y CA 1.643 59.710 58.100 -0.055 0.000 1.136 371 Y CB -0.858 37.547 38.460 -0.091 0.000 0.975 371 Y HN 0.239 nan 8.280 nan 0.000 0.498 372 G N -0.710 108.220 108.800 0.216 0.000 2.422 372 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 372 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 372 G C 1.821 176.730 174.900 0.016 0.000 1.146 372 G CA 0.969 46.133 45.100 0.106 0.000 0.769 372 G HN 0.605 nan 8.290 nan 0.000 0.547 373 A N 1.143 123.960 122.820 -0.005 0.000 1.933 373 A HA 0.291 4.612 4.320 0.000 0.000 0.218 373 A C 2.806 180.364 177.584 -0.044 0.000 1.175 373 A CA 2.149 54.164 52.037 -0.037 0.000 0.628 373 A CB -0.726 18.252 19.000 -0.036 0.000 0.814 373 A HN 0.741 nan 8.150 nan 0.000 0.444 374 A N -0.424 122.372 122.820 -0.041 0.000 1.877 374 A HA -0.016 4.304 4.320 0.000 0.000 0.216 374 A C 2.231 179.776 177.584 -0.064 0.000 1.186 374 A CA 1.852 53.861 52.037 -0.046 0.000 0.620 374 A CB -0.987 17.970 19.000 -0.073 0.000 0.822 374 A HN 0.407 nan 8.150 nan 0.000 0.443 375 V N -0.200 119.656 119.914 -0.098 0.000 2.295 375 V HA -0.291 3.829 4.120 0.000 0.000 0.246 375 V C 2.734 178.689 176.094 -0.232 0.000 1.049 375 V CA 2.356 64.511 62.300 -0.241 0.000 1.024 375 V CB -0.855 30.883 31.823 -0.141 0.000 0.648 375 V HN 0.669 nan 8.190 nan 0.000 0.447 376 Q N 0.389 120.113 119.800 -0.127 0.000 2.170 376 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 376 Q C 2.104 178.046 176.000 -0.096 0.000 0.976 376 Q CA 2.013 57.753 55.803 -0.104 0.000 0.858 376 Q CB -0.598 28.091 28.738 -0.081 0.000 0.907 376 Q HN 0.624 nan 8.270 nan 0.000 0.433 377 A N 0.089 122.859 122.820 -0.083 0.000 1.873 377 A HA -0.034 4.286 4.320 0.000 0.000 0.215 377 A C 2.287 179.835 177.584 -0.061 0.000 1.186 377 A CA 1.808 53.811 52.037 -0.057 0.000 0.616 377 A CB -1.201 17.777 19.000 -0.036 0.000 0.823 377 A HN 0.492 nan 8.150 nan 0.000 0.442 378 A N 0.734 123.498 122.820 -0.093 0.000 1.883 378 A HA -0.144 4.176 4.320 0.000 0.000 0.217 378 A C 2.189 179.703 177.584 -0.117 0.000 1.186 378 A CA 1.755 53.736 52.037 -0.094 0.000 0.624 378 A CB -0.910 17.959 19.000 -0.219 0.000 0.822 378 A HN 1.058 nan 8.150 nan 0.000 0.444 379 I N -2.947 117.522 120.570 -0.167 0.000 2.226 379 I HA -0.157 4.013 4.170 0.000 0.000 0.245 379 I C 1.876 177.956 176.117 -0.062 0.000 1.100 379 I CA 1.438 62.669 61.300 -0.116 0.000 1.374 379 I CB -0.374 37.556 38.000 -0.117 0.000 1.057 379 I HN 0.119 nan 8.210 nan 0.000 0.413 380 L N 1.133 122.322 121.223 -0.056 0.000 2.362 380 L HA -0.025 4.315 4.340 0.000 0.000 0.219 380 L C 2.163 179.019 176.870 -0.023 0.000 1.134 380 L CA 1.378 56.197 54.840 -0.035 0.000 0.807 380 L CB -0.787 41.251 42.059 -0.034 0.000 0.927 380 L HN 0.313 nan 8.230 nan 0.000 0.447 381 S N -1.300 114.386 115.700 -0.022 0.000 2.540 381 S HA 0.347 4.817 4.470 0.000 0.000 0.218 381 S C 1.510 176.110 174.600 -0.000 0.000 0.977 381 S CA 0.434 58.629 58.200 -0.008 0.000 0.918 381 S CB 0.499 63.698 63.200 -0.001 0.000 0.806 381 S HN 0.505 nan 8.310 nan 0.000 0.496 382 G N 2.324 111.120 108.800 -0.005 0.000 2.162 382 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 382 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 382 G C 0.376 175.289 174.900 0.023 0.000 0.976 382 G CA 0.497 45.600 45.100 0.005 0.000 0.655 382 G HN 0.497 nan 8.290 nan 0.000 0.533 383 D N -0.142 120.278 120.400 0.032 0.000 2.317 383 D HA 0.113 4.753 4.640 0.000 0.000 0.211 383 D C 1.181 177.556 176.300 0.124 0.000 0.966 383 D CA 1.462 55.512 54.000 0.084 0.000 0.876 383 D CB 0.454 41.325 40.800 0.118 0.000 0.927 383 D HN 0.644 nan 8.370 nan 0.000 0.519 384 K N 0.000 120.419 120.400 0.031 0.000 2.780 384 K HA 0.000 4.320 4.320 0.000 0.000 0.191 384 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 384 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543