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 3fb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVLMGLPG AGKGTQAEQI IEKYEIPHIS TGDMFRAAIK NGTELGLKAK DATA SEQUENCE SFMDQGNLVP DEVTIGIVHE RLSKDDCQKG FLLDGFPRTV AQADALDSLL DATA SEQUENCE TDLGKKLDYV LNIKVEQEEL MKRLTGRWIC KTCGATYHTI FNPPAVEGIC DATA SEQUENCE DKDGGELYQR IDDKPETVKN RLDVNMKQTQ PLLDFYSQKG VLKDIDGQQD DATA SEQUENCE IKKVFVDIND LLGGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.084 176.300 -0.360 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 2 N N 4.566 122.995 118.700 -0.452 0.000 2.511 2 N HA 0.702 5.447 4.740 0.008 0.000 0.249 2 N C -1.553 173.674 175.510 -0.472 0.000 0.971 2 N CA -0.171 52.380 53.050 -0.833 0.000 0.938 2 N CB 1.670 39.666 38.487 -0.818 0.000 1.131 2 N HN 0.745 nan 8.380 nan 0.000 0.505 3 I N 1.027 121.381 120.570 -0.360 0.000 2.569 3 I HA 0.420 4.595 4.170 0.008 0.000 0.296 3 I C -0.284 175.875 176.117 0.071 0.000 1.028 3 I CA -1.089 60.163 61.300 -0.080 0.000 1.082 3 I CB 2.358 40.337 38.000 -0.035 0.000 1.264 3 I HN -0.058 nan 8.210 nan 0.000 0.429 4 V N 6.494 126.447 119.914 0.065 0.000 2.459 4 V HA 0.412 4.537 4.120 0.008 0.000 0.295 4 V C -0.115 176.013 176.094 0.057 0.000 1.029 4 V CA -0.609 61.748 62.300 0.093 0.000 0.874 4 V CB 1.857 33.698 31.823 0.030 0.000 0.985 4 V HN 0.443 nan 8.190 nan 0.000 0.438 5 L N 6.579 127.858 121.223 0.093 0.000 2.257 5 L HA 0.625 4.970 4.340 0.008 0.000 0.290 5 L C -0.047 176.863 176.870 0.067 0.000 1.044 5 L CA -0.163 54.721 54.840 0.073 0.000 0.810 5 L CB 1.075 43.190 42.059 0.095 0.000 1.193 5 L HN 0.719 nan 8.230 nan 0.000 0.425 6 M N 2.215 121.839 119.600 0.040 0.000 2.535 6 M HA 0.988 5.472 4.480 0.008 0.000 0.314 6 M C -0.376 175.948 176.300 0.040 0.000 1.153 6 M CA -0.386 54.940 55.300 0.043 0.000 0.924 6 M CB 2.534 35.156 32.600 0.037 0.000 1.710 6 M HN 0.478 nan 8.290 nan 0.000 0.451 7 G N 2.062 110.888 108.800 0.043 0.000 2.404 7 G HA2 0.400 4.364 3.960 0.008 0.000 0.298 7 G HA3 0.400 4.364 3.960 0.008 0.000 0.298 7 G C -1.669 173.255 174.900 0.040 0.000 1.577 7 G CA -1.169 43.954 45.100 0.038 0.000 0.847 7 G HN 0.898 nan 8.290 nan 0.000 0.598 8 L N 1.223 122.467 121.223 0.035 0.000 2.473 8 L HA 0.266 4.611 4.340 0.008 0.000 0.268 8 L C -1.592 175.302 176.870 0.041 0.000 1.215 8 L CA -1.390 53.471 54.840 0.035 0.000 0.823 8 L CB 0.539 42.616 42.059 0.030 0.000 1.099 8 L HN 0.247 nan 8.230 nan 0.000 0.483 9 P HA -0.050 nan 4.420 nan 0.000 0.260 9 P C 0.675 178.003 177.300 0.046 0.000 1.172 9 P CA 1.097 64.224 63.100 0.045 0.000 0.760 9 P CB 0.406 32.130 31.700 0.040 0.000 0.773 10 G N 3.051 111.882 108.800 0.052 0.000 2.175 10 G HA2 -0.314 3.650 3.960 0.008 0.000 0.244 10 G HA3 -0.314 3.650 3.960 0.008 0.000 0.244 10 G C 1.089 176.023 174.900 0.056 0.000 0.982 10 G CA 0.331 45.468 45.100 0.061 0.000 0.641 10 G HN 0.692 nan 8.290 nan 0.000 0.527 11 A N -0.057 122.791 122.820 0.046 0.000 2.121 11 A HA 0.493 4.818 4.320 0.008 0.000 0.218 11 A C 2.592 180.196 177.584 0.034 0.000 1.154 11 A CA 2.299 54.358 52.037 0.036 0.000 0.679 11 A CB -0.441 18.578 19.000 0.032 0.000 0.795 11 A HN 2.524 nan 8.150 nan 0.000 0.458 12 G N -1.181 107.644 108.800 0.042 0.000 2.143 12 G HA2 -0.193 3.772 3.960 0.008 0.000 0.175 12 G HA3 -0.193 3.772 3.960 0.008 0.000 0.175 12 G C 0.775 175.696 174.900 0.035 0.000 1.004 12 G CA 0.472 45.594 45.100 0.036 0.000 0.671 12 G HN 0.436 nan 8.290 nan 0.000 0.512 13 K N 0.114 120.542 120.400 0.048 0.000 2.020 13 K HA -0.089 4.236 4.320 0.008 0.000 0.212 13 K C 2.744 179.372 176.600 0.048 0.000 1.050 13 K CA 1.689 58.011 56.287 0.059 0.000 0.929 13 K CB -0.376 32.175 32.500 0.085 0.000 0.714 13 K HN 0.408 nan 8.250 nan 0.000 0.443 14 G N 0.668 109.502 108.800 0.056 0.000 2.402 14 G HA2 -0.227 3.738 3.960 0.008 0.000 0.216 14 G HA3 -0.227 3.738 3.960 0.008 0.000 0.216 14 G C 1.509 176.389 174.900 -0.033 0.000 1.162 14 G CA 1.260 46.385 45.100 0.042 0.000 0.777 14 G HN 0.224 nan 8.290 nan 0.000 0.539 15 T N 0.881 115.418 114.554 -0.027 0.000 2.720 15 T HA -0.122 4.233 4.350 0.008 0.000 0.268 15 T C 2.467 177.120 174.700 -0.078 0.000 1.037 15 T CA 1.422 63.486 62.100 -0.059 0.000 1.144 15 T CB -0.131 68.718 68.868 -0.032 0.000 0.864 15 T HN 0.144 nan 8.240 nan 0.000 0.444 16 Q N 0.445 120.223 119.800 -0.037 0.000 2.187 16 Q HA 0.197 4.542 4.340 0.008 0.000 0.199 16 Q C 2.704 178.668 176.000 -0.060 0.000 0.957 16 Q CA 1.141 56.934 55.803 -0.016 0.000 0.857 16 Q CB -0.679 28.100 28.738 0.069 0.000 0.929 16 Q HN 0.572 nan 8.270 nan 0.000 0.453 17 A N 1.400 124.155 122.820 -0.108 0.000 1.908 17 A HA -0.237 4.088 4.320 0.008 0.000 0.218 17 A C 1.995 179.422 177.584 -0.262 0.000 1.181 17 A CA 1.702 53.594 52.037 -0.241 0.000 0.627 17 A CB -0.469 18.199 19.000 -0.553 0.000 0.818 17 A HN 0.426 nan 8.150 nan 0.000 0.445 18 E N -0.132 119.933 120.200 -0.226 0.000 2.070 18 E HA -0.245 4.110 4.350 0.008 0.000 0.197 18 E C 2.299 178.767 176.600 -0.220 0.000 1.004 18 E CA 1.537 57.826 56.400 -0.186 0.000 0.805 18 E CB -0.218 29.392 29.700 -0.150 0.000 0.744 18 E HN 0.675 nan 8.360 nan 0.000 0.451 19 Q N 0.260 119.867 119.800 -0.320 0.000 2.079 19 Q HA -0.118 4.227 4.340 0.008 0.000 0.200 19 Q C 2.427 178.143 176.000 -0.474 0.000 0.974 19 Q CA 1.015 56.441 55.803 -0.629 0.000 0.840 19 Q CB -0.162 27.870 28.738 -1.177 0.000 0.898 19 Q HN 0.409 nan 8.270 nan 0.000 0.430 20 I N 1.397 121.896 120.570 -0.119 0.000 2.202 20 I HA -0.255 3.919 4.170 0.008 0.000 0.242 20 I C 2.533 178.760 176.117 0.183 0.000 1.091 20 I CA 1.150 62.598 61.300 0.247 0.000 1.368 20 I CB -0.375 37.764 38.000 0.233 0.000 1.058 20 I HN 0.200 nan 8.210 nan 0.000 0.410 21 I N -1.871 118.722 120.570 0.039 0.000 2.546 21 I HA -0.114 4.060 4.170 0.008 0.000 0.255 21 I C 2.240 178.367 176.117 0.015 0.000 1.163 21 I CA 1.245 62.577 61.300 0.052 0.000 1.457 21 I CB -0.504 37.508 38.000 0.021 0.000 1.092 21 I HN 0.167 nan 8.210 nan 0.000 0.434 22 E N 2.105 122.276 120.200 -0.048 0.000 2.110 22 E HA -0.188 4.166 4.350 0.008 0.000 0.193 22 E C 2.018 178.566 176.600 -0.086 0.000 0.988 22 E CA 1.311 57.667 56.400 -0.073 0.000 0.804 22 E CB -0.000 29.628 29.700 -0.120 0.000 0.745 22 E HN 0.619 nan 8.360 nan 0.000 0.458 23 K N -0.900 119.433 120.400 -0.112 0.000 2.137 23 K HA -0.048 4.277 4.320 0.008 0.000 0.202 23 K C 1.669 178.010 176.600 -0.430 0.000 1.052 23 K CA 0.775 56.879 56.287 -0.305 0.000 0.961 23 K CB 0.164 32.399 32.500 -0.442 0.000 0.741 23 K HN 0.191 nan 8.250 nan 0.000 0.452 24 Y N 0.387 120.725 120.300 0.063 0.000 2.444 24 Y HA 0.091 4.641 4.550 0.000 0.000 0.252 24 Y C -0.355 175.568 175.900 0.038 0.000 1.091 24 Y CA -0.370 57.761 58.100 0.052 0.000 1.276 24 Y CB 0.711 39.207 38.460 0.059 0.000 1.170 24 Y HN 0.005 nan 8.280 nan 0.000 0.517 25 E N 0.752 121.042 120.200 0.151 0.000 2.271 25 E HA -0.206 4.149 4.350 0.008 0.000 0.223 25 E C -1.075 175.594 176.600 0.115 0.000 1.223 25 E CA 0.421 56.882 56.400 0.102 0.000 0.704 25 E CB -2.043 27.696 29.700 0.065 0.000 1.194 25 E HN 0.392 nan 8.360 nan 0.000 0.375 26 I N -2.973 117.676 120.570 0.132 0.000 2.750 26 I HA 0.663 4.837 4.170 0.008 0.000 0.308 26 I C -2.256 173.944 176.117 0.138 0.000 1.016 26 I CA -3.141 58.233 61.300 0.122 0.000 1.098 26 I CB 0.125 38.186 38.000 0.102 0.000 1.279 26 I HN -0.235 nan 8.210 nan 0.000 0.454 27 P HA 0.094 nan 4.420 nan 0.000 0.275 27 P C -0.972 176.459 177.300 0.217 0.000 1.228 27 P CA 0.128 63.320 63.100 0.153 0.000 0.786 27 P CB 0.412 32.182 31.700 0.116 0.000 0.927 28 H N 3.705 122.820 119.070 0.074 0.000 2.705 28 H HA 0.247 4.810 4.556 0.011 0.000 0.291 28 H C -0.612 174.742 175.328 0.044 0.000 1.085 28 H CA -0.706 55.384 56.048 0.071 0.000 1.357 28 H CB 0.367 30.161 29.762 0.053 0.000 1.419 28 H HN 0.158 nan 8.280 nan 0.000 0.462 29 I N 4.972 125.546 120.570 0.007 0.000 2.330 29 I HA 0.057 4.231 4.170 0.008 0.000 0.286 29 I C 0.288 176.277 176.117 -0.213 0.000 1.025 29 I CA -0.197 61.017 61.300 -0.144 0.000 1.197 29 I CB 0.691 38.623 38.000 -0.113 0.000 1.358 29 I HN 0.425 nan 8.210 nan 0.000 0.467 30 S N 3.982 119.476 115.700 -0.343 0.000 2.498 30 S HA 0.367 4.841 4.470 0.008 0.000 0.317 30 S C 1.277 175.768 174.600 -0.181 0.000 1.090 30 S CA -0.306 57.756 58.200 -0.230 0.000 1.089 30 S CB 1.055 64.076 63.200 -0.298 0.000 0.997 30 S HN 0.736 nan 8.310 nan 0.000 0.470 31 T N 3.110 117.591 114.554 -0.122 0.000 2.746 31 T HA -0.015 4.340 4.350 0.008 0.000 0.267 31 T C 2.067 176.669 174.700 -0.163 0.000 1.039 31 T CA 1.350 63.308 62.100 -0.237 0.000 1.142 31 T CB -1.140 67.673 68.868 -0.093 0.000 0.866 31 T HN 0.756 nan 8.240 nan 0.000 0.444 32 G N 1.879 110.721 108.800 0.069 0.000 2.476 32 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 32 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 32 G C 1.344 176.306 174.900 0.103 0.000 1.164 32 G CA 1.114 46.321 45.100 0.177 0.000 0.768 32 G HN 0.441 nan 8.290 nan 0.000 0.560 33 D N 0.142 120.542 120.400 0.001 0.000 2.144 33 D HA -0.032 4.612 4.640 0.008 0.000 0.200 33 D C 2.619 178.891 176.300 -0.047 0.000 0.978 33 D CA 0.649 54.638 54.000 -0.018 0.000 0.833 33 D CB -0.227 40.526 40.800 -0.079 0.000 0.961 33 D HN 0.312 nan 8.370 nan 0.000 0.470 34 M N -0.754 118.757 119.600 -0.147 0.000 2.132 34 M HA -0.087 4.398 4.480 0.008 0.000 0.263 34 M C 2.009 178.233 176.300 -0.126 0.000 1.065 34 M CA 1.174 56.350 55.300 -0.206 0.000 1.122 34 M CB -0.288 32.090 32.600 -0.370 0.000 1.365 34 M HN -0.012 nan 8.290 nan 0.000 0.411 35 F N -0.006 119.939 119.950 -0.008 0.000 2.134 35 F HA -0.184 4.348 4.527 0.007 0.000 0.299 35 F C 2.592 178.401 175.800 0.015 0.000 1.097 35 F CA 0.975 58.980 58.000 0.009 0.000 1.264 35 F CB -0.311 38.705 39.000 0.026 0.000 1.001 35 F HN 0.048 nan 8.300 nan 0.000 0.479 36 R N 0.189 120.814 120.500 0.208 0.000 2.096 36 R HA -0.151 4.193 4.340 0.008 0.000 0.235 36 R C 2.373 178.719 176.300 0.077 0.000 1.127 36 R CA 1.137 57.312 56.100 0.125 0.000 0.968 36 R CB -0.621 29.744 30.300 0.109 0.000 0.861 36 R HN 0.282 nan 8.270 nan 0.000 0.440 37 A N 1.026 123.876 122.820 0.051 0.000 1.929 37 A HA -0.022 4.303 4.320 0.008 0.000 0.216 37 A C 2.340 179.943 177.584 0.032 0.000 1.176 37 A CA 1.368 53.420 52.037 0.025 0.000 0.628 37 A CB -0.467 18.531 19.000 -0.003 0.000 0.816 37 A HN 0.369 nan 8.150 nan 0.000 0.444 38 A N 0.110 122.962 122.820 0.053 0.000 1.933 38 A HA -0.094 4.231 4.320 0.008 0.000 0.218 38 A C 2.092 179.716 177.584 0.066 0.000 1.175 38 A CA 1.543 53.619 52.037 0.065 0.000 0.628 38 A CB -0.597 18.470 19.000 0.111 0.000 0.814 38 A HN 0.506 nan 8.150 nan 0.000 0.444 39 I N -0.421 120.196 120.570 0.078 0.000 2.113 39 I HA -0.291 3.884 4.170 0.008 0.000 0.238 39 I C 2.443 178.578 176.117 0.030 0.000 1.070 39 I CA 1.725 63.057 61.300 0.054 0.000 1.332 39 I CB -0.377 37.656 38.000 0.056 0.000 1.044 39 I HN 0.266 nan 8.210 nan 0.000 0.402 40 K N 0.709 121.123 120.400 0.024 0.000 2.077 40 K HA -0.223 4.102 4.320 0.008 0.000 0.213 40 K C 1.622 178.227 176.600 0.009 0.000 1.051 40 K CA 1.747 58.040 56.287 0.010 0.000 0.929 40 K CB -0.443 32.061 32.500 0.008 0.000 0.715 40 K HN 0.328 nan 8.250 nan 0.000 0.451 41 N N -0.087 118.622 118.700 0.014 0.000 2.521 41 N HA -0.035 4.710 4.740 0.008 0.000 0.188 41 N C 0.832 176.350 175.510 0.012 0.000 1.146 41 N CA 1.076 54.132 53.050 0.011 0.000 0.893 41 N CB 0.393 38.886 38.487 0.010 0.000 0.975 41 N HN 0.431 nan 8.380 nan 0.000 0.451 42 G N 1.301 110.111 108.800 0.016 0.000 2.225 42 G HA2 -0.322 3.643 3.960 0.008 0.000 0.267 42 G HA3 -0.322 3.643 3.960 0.008 0.000 0.267 42 G C 0.476 175.387 174.900 0.019 0.000 1.024 42 G CA 1.082 46.192 45.100 0.015 0.000 0.784 42 G HN 0.530 nan 8.290 nan 0.000 0.507 43 T N -3.260 111.310 114.554 0.026 0.000 2.788 43 T HA 0.498 4.853 4.350 0.008 0.000 0.287 43 T C 1.287 176.008 174.700 0.034 0.000 1.007 43 T CA 0.576 62.693 62.100 0.028 0.000 1.005 43 T CB 1.692 70.579 68.868 0.030 0.000 1.012 43 T HN 0.397 nan 8.240 nan 0.000 0.530 44 E N 0.125 120.344 120.200 0.032 0.000 2.047 44 E HA -0.127 4.227 4.350 0.008 0.000 0.191 44 E C 2.052 178.682 176.600 0.050 0.000 0.987 44 E CA 0.878 57.298 56.400 0.034 0.000 0.799 44 E CB -0.204 29.513 29.700 0.028 0.000 0.752 44 E HN 0.714 nan 8.360 nan 0.000 0.449 45 L N 0.407 121.667 121.223 0.062 0.000 2.012 45 L HA -0.122 4.223 4.340 0.008 0.000 0.210 45 L C 2.394 179.332 176.870 0.113 0.000 1.073 45 L CA 2.070 56.965 54.840 0.092 0.000 0.748 45 L CB -0.722 41.397 42.059 0.101 0.000 0.891 45 L HN 0.298 nan 8.230 nan 0.000 0.431 46 G N 0.044 108.909 108.800 0.109 0.000 2.459 46 G HA2 -0.256 3.708 3.960 0.008 0.000 0.217 46 G HA3 -0.256 3.708 3.960 0.008 0.000 0.217 46 G C 1.532 176.472 174.900 0.067 0.000 1.183 46 G CA 1.048 46.216 45.100 0.114 0.000 0.776 46 G HN 0.398 nan 8.290 nan 0.000 0.552 47 L N -0.040 121.211 121.223 0.048 0.000 2.083 47 L HA -0.085 4.260 4.340 0.008 0.000 0.209 47 L C 2.964 179.849 176.870 0.025 0.000 1.083 47 L CA 1.374 56.230 54.840 0.027 0.000 0.752 47 L CB -0.367 41.703 42.059 0.018 0.000 0.899 47 L HN 0.228 nan 8.230 nan 0.000 0.433 48 K N 0.025 120.453 120.400 0.047 0.000 2.148 48 K HA -0.082 4.243 4.320 0.008 0.000 0.204 48 K C 2.197 178.872 176.600 0.125 0.000 1.050 48 K CA 1.190 57.521 56.287 0.075 0.000 0.942 48 K CB -0.140 32.418 32.500 0.096 0.000 0.724 48 K HN 0.266 nan 8.250 nan 0.000 0.446 49 A N 1.751 124.604 122.820 0.055 0.000 1.968 49 A HA -0.151 4.173 4.320 0.008 0.000 0.217 49 A C 2.007 179.587 177.584 -0.007 0.000 1.169 49 A CA 1.222 53.227 52.037 -0.054 0.000 0.638 49 A CB -0.262 18.482 19.000 -0.427 0.000 0.812 49 A HN 0.189 nan 8.150 nan 0.000 0.446 50 K N 0.728 121.123 120.400 -0.008 0.000 2.074 50 K HA -0.205 4.120 4.320 0.008 0.000 0.209 50 K C 2.280 178.860 176.600 -0.033 0.000 1.048 50 K CA 2.003 58.282 56.287 -0.013 0.000 0.926 50 K CB -0.202 32.293 32.500 -0.008 0.000 0.713 50 K HN 0.626 nan 8.250 nan 0.000 0.444 51 S N -0.132 115.517 115.700 -0.085 0.000 2.368 51 S HA -0.146 4.328 4.470 0.008 0.000 0.225 51 S C 1.881 176.357 174.600 -0.207 0.000 1.030 51 S CA 1.038 59.126 58.200 -0.186 0.000 0.999 51 S CB -0.753 62.262 63.200 -0.307 0.000 0.844 51 S HN 0.308 nan 8.310 nan 0.000 0.459 52 F N 1.965 121.859 119.950 -0.094 0.000 2.075 52 F HA 0.006 4.537 4.527 0.007 0.000 0.297 52 F C 2.781 178.528 175.800 -0.088 0.000 1.113 52 F CA 1.591 59.532 58.000 -0.097 0.000 1.218 52 F CB -0.647 38.270 39.000 -0.138 0.000 0.984 52 F HN 0.128 nan 8.300 nan 0.000 0.472 53 M N -0.117 119.537 119.600 0.089 0.000 2.080 53 M HA -0.237 4.248 4.480 0.008 0.000 0.260 53 M C 1.633 177.950 176.300 0.029 0.000 1.068 53 M CA 1.672 56.994 55.300 0.037 0.000 1.109 53 M CB -0.632 31.973 32.600 0.008 0.000 1.342 53 M HN 0.006 nan 8.290 nan 0.000 0.405 54 D N 0.271 120.676 120.400 0.008 0.000 2.221 54 D HA -0.156 4.489 4.640 0.008 0.000 0.204 54 D C 1.804 178.100 176.300 -0.006 0.000 0.982 54 D CA 1.216 55.215 54.000 -0.002 0.000 0.857 54 D CB -0.234 40.554 40.800 -0.019 0.000 0.934 54 D HN 0.516 nan 8.370 nan 0.000 0.475 55 Q N -1.085 118.710 119.800 -0.009 0.000 2.392 55 Q HA 0.242 4.587 4.340 0.008 0.000 0.203 55 Q C 1.159 177.168 176.000 0.016 0.000 0.917 55 Q CA 0.486 56.283 55.803 -0.009 0.000 0.939 55 Q CB 0.807 29.525 28.738 -0.032 0.000 1.063 55 Q HN 0.275 nan 8.270 nan 0.000 0.516 56 G N 1.306 110.125 108.800 0.032 0.000 2.143 56 G HA2 -0.221 3.743 3.960 0.008 0.000 0.249 56 G HA3 -0.221 3.743 3.960 0.008 0.000 0.249 56 G C -0.165 174.768 174.900 0.056 0.000 0.981 56 G CA -0.080 45.043 45.100 0.039 0.000 0.665 56 G HN 0.212 nan 8.290 nan 0.000 0.528 57 N N -0.053 118.701 118.700 0.089 0.000 2.515 57 N HA 0.488 5.232 4.740 0.008 0.000 0.279 57 N C 0.837 176.409 175.510 0.103 0.000 1.164 57 N CA -0.402 52.725 53.050 0.129 0.000 0.982 57 N CB 0.850 39.483 38.487 0.242 0.000 1.170 57 N HN 0.261 nan 8.380 nan 0.000 0.474 58 L N 1.377 122.622 121.223 0.036 0.000 2.410 58 L HA 0.113 4.458 4.340 0.008 0.000 0.273 58 L C 0.300 177.019 176.870 -0.251 0.000 1.152 58 L CA -0.560 54.248 54.840 -0.054 0.000 0.855 58 L CB 0.396 42.424 42.059 -0.052 0.000 1.129 58 L HN 0.129 nan 8.230 nan 0.000 0.463 59 V N 4.917 124.623 119.914 -0.347 0.000 2.694 59 V HA -0.005 4.120 4.120 0.008 0.000 0.306 59 V C -1.715 174.091 176.094 -0.480 0.000 1.054 59 V CA -0.982 60.915 62.300 -0.672 0.000 1.161 59 V CB 0.098 31.545 31.823 -0.626 0.000 0.916 59 V HN 0.671 nan 8.190 nan 0.000 0.490 60 P HA 0.039 nan 4.420 nan 0.000 0.266 60 P C 0.460 177.689 177.300 -0.119 0.000 1.193 60 P CA -0.029 62.889 63.100 -0.302 0.000 0.770 60 P CB 0.452 31.988 31.700 -0.274 0.000 0.836 61 D N 1.229 121.591 120.400 -0.064 0.000 2.144 61 D HA -0.161 4.483 4.640 0.008 0.000 0.199 61 D C 1.576 177.898 176.300 0.038 0.000 0.984 61 D CA 1.258 55.259 54.000 0.002 0.000 0.834 61 D CB -0.066 40.722 40.800 -0.020 0.000 0.955 61 D HN 0.536 nan 8.370 nan 0.000 0.465 62 E N 0.415 120.621 120.200 0.010 0.000 2.031 62 E HA -0.125 4.230 4.350 0.008 0.000 0.193 62 E C 2.342 178.969 176.600 0.046 0.000 0.994 62 E CA 0.767 57.182 56.400 0.024 0.000 0.800 62 E CB 0.127 29.834 29.700 0.011 0.000 0.752 62 E HN 0.059 nan 8.360 nan 0.000 0.447 63 V N 1.022 120.965 119.914 0.048 0.000 2.282 63 V HA -0.300 3.824 4.120 0.008 0.000 0.249 63 V C 2.416 178.584 176.094 0.124 0.000 1.057 63 V CA 2.343 64.695 62.300 0.086 0.000 1.032 63 V CB -1.097 30.790 31.823 0.107 0.000 0.645 63 V HN 0.295 nan 8.190 nan 0.000 0.447 64 T N 0.117 114.775 114.554 0.173 0.000 2.770 64 T HA -0.023 4.332 4.350 0.008 0.000 0.263 64 T C 1.876 176.629 174.700 0.087 0.000 1.039 64 T CA 1.626 63.854 62.100 0.214 0.000 1.142 64 T CB -0.293 68.788 68.868 0.355 0.000 0.868 64 T HN 0.341 nan 8.240 nan 0.000 0.435 65 I N 1.406 122.069 120.570 0.155 0.000 2.208 65 I HA -0.144 4.030 4.170 0.008 0.000 0.245 65 I C 2.858 178.977 176.117 0.004 0.000 1.097 65 I CA 1.357 62.725 61.300 0.113 0.000 1.363 65 I CB -0.652 37.426 38.000 0.131 0.000 1.051 65 I HN 0.324 nan 8.210 nan 0.000 0.413 66 G N 1.539 110.354 108.800 0.025 0.000 2.422 66 G HA2 -0.228 3.736 3.960 0.008 0.000 0.218 66 G HA3 -0.228 3.736 3.960 0.008 0.000 0.218 66 G C 1.666 176.549 174.900 -0.029 0.000 1.146 66 G CA 1.034 46.153 45.100 0.032 0.000 0.769 66 G HN 0.605 nan 8.290 nan 0.000 0.547 67 I N -1.311 119.205 120.570 -0.090 0.000 2.353 67 I HA 0.004 4.178 4.170 0.008 0.000 0.248 67 I C 2.356 178.322 176.117 -0.252 0.000 1.119 67 I CA 0.647 61.847 61.300 -0.168 0.000 1.417 67 I CB -0.372 37.504 38.000 -0.208 0.000 1.078 67 I HN -0.017 nan 8.210 nan 0.000 0.421 68 V N 1.512 121.215 119.914 -0.352 0.000 2.358 68 V HA -0.269 3.856 4.120 0.008 0.000 0.246 68 V C 2.730 178.648 176.094 -0.293 0.000 1.047 68 V CA 2.336 64.336 62.300 -0.500 0.000 1.035 68 V CB -1.279 29.899 31.823 -1.074 0.000 0.658 68 V HN 0.560 nan 8.190 nan 0.000 0.452 69 H N 1.216 120.118 119.070 -0.281 0.000 2.289 69 H HA -0.226 4.334 4.556 0.007 0.000 0.296 69 H C 2.402 177.636 175.328 -0.158 0.000 1.091 69 H CA 2.404 58.345 56.048 -0.178 0.000 1.274 69 H CB -0.327 29.371 29.762 -0.106 0.000 1.364 69 H HN 0.594 nan 8.280 nan 0.000 0.490 70 E N 0.253 120.311 120.200 -0.237 0.000 2.058 70 E HA -0.280 4.075 4.350 0.008 0.000 0.194 70 E C 2.492 178.963 176.600 -0.215 0.000 0.997 70 E CA 1.598 57.842 56.400 -0.260 0.000 0.801 70 E CB -0.274 29.319 29.700 -0.178 0.000 0.746 70 E HN 0.333 nan 8.360 nan 0.000 0.450 71 R N 0.801 121.174 120.500 -0.211 0.000 2.073 71 R HA -0.012 4.333 4.340 0.008 0.000 0.234 71 R C 2.575 178.755 176.300 -0.202 0.000 1.134 71 R CA 1.492 57.471 56.100 -0.200 0.000 0.952 71 R CB -0.678 29.484 30.300 -0.231 0.000 0.850 71 R HN 0.331 nan 8.270 nan 0.000 0.433 72 L N 0.116 121.193 121.223 -0.243 0.000 2.376 72 L HA 0.021 4.366 4.340 0.008 0.000 0.219 72 L C 1.664 178.441 176.870 -0.155 0.000 1.133 72 L CA 0.797 55.480 54.840 -0.262 0.000 0.816 72 L CB -0.088 41.749 42.059 -0.371 0.000 0.933 72 L HN 0.169 nan 8.230 nan 0.000 0.449 73 S N -0.906 114.706 115.700 -0.148 0.000 2.561 73 S HA 0.014 4.488 4.470 0.008 0.000 0.225 73 S C 0.768 175.318 174.600 -0.084 0.000 0.977 73 S CA 0.335 58.467 58.200 -0.114 0.000 0.926 73 S CB -0.080 63.007 63.200 -0.190 0.000 0.769 73 S HN 0.317 nan 8.310 nan 0.000 0.533 74 K N 1.557 121.905 120.400 -0.087 0.000 2.319 74 K HA 0.067 4.391 4.320 0.008 0.000 0.265 74 K C 0.304 176.889 176.600 -0.026 0.000 1.000 74 K CA -0.224 56.028 56.287 -0.058 0.000 0.943 74 K CB 0.280 32.742 32.500 -0.062 0.000 0.950 74 K HN -0.088 nan 8.250 nan 0.000 0.485 75 D N 1.677 122.068 120.400 -0.015 0.000 2.182 75 D HA -0.178 4.467 4.640 0.008 0.000 0.201 75 D C 1.280 177.591 176.300 0.018 0.000 0.986 75 D CA 1.393 55.394 54.000 0.003 0.000 0.847 75 D CB -0.076 40.724 40.800 0.001 0.000 0.942 75 D HN 0.604 nan 8.370 nan 0.000 0.467 76 D N -0.685 119.724 120.400 0.015 0.000 2.348 76 D HA -0.084 4.560 4.640 0.008 0.000 0.216 76 D C 1.125 177.462 176.300 0.062 0.000 0.970 76 D CA 0.216 54.236 54.000 0.033 0.000 0.889 76 D CB -0.721 40.094 40.800 0.024 0.000 0.912 76 D HN 0.206 nan 8.370 nan 0.000 0.524 77 C N 0.257 119.595 119.300 0.062 0.000 2.791 77 C HA 0.224 4.689 4.460 0.008 0.000 0.270 77 C C 1.827 176.930 174.990 0.189 0.000 1.257 77 C CA -0.336 58.762 59.018 0.134 0.000 1.699 77 C CB -0.381 27.383 27.740 0.039 0.000 1.904 77 C HN 0.217 nan 8.230 nan 0.000 0.603 78 Q N 0.911 120.778 119.800 0.111 0.000 2.424 78 Q HA 0.078 4.422 4.340 0.008 0.000 0.204 78 Q C 1.038 177.086 176.000 0.081 0.000 0.933 78 Q CA 0.792 56.654 55.803 0.098 0.000 0.929 78 Q CB -0.070 28.703 28.738 0.058 0.000 1.037 78 Q HN 0.615 nan 8.270 nan 0.000 0.511 79 K N 0.223 120.669 120.400 0.076 0.000 2.832 79 K HA 0.433 4.758 4.320 0.008 0.000 0.211 79 K C -0.267 176.353 176.600 0.034 0.000 1.112 79 K CA 0.074 56.389 56.287 0.046 0.000 1.108 79 K CB 0.954 33.478 32.500 0.040 0.000 0.899 79 K HN 0.162 nan 8.250 nan 0.000 0.464 80 G N 1.689 110.512 108.800 0.038 0.000 2.539 80 G HA2 0.029 3.993 3.960 0.008 0.000 0.686 80 G HA3 0.029 3.993 3.960 0.008 0.000 0.686 80 G C -1.121 173.828 174.900 0.081 0.000 1.258 80 G CA -1.110 43.955 45.100 -0.058 0.000 0.846 80 G HN 0.203 nan 8.290 nan 0.000 0.647 81 F N -1.263 118.707 119.950 0.032 0.000 2.719 81 F HA 0.799 5.330 4.527 0.008 0.000 0.309 81 F C -1.411 174.424 175.800 0.060 0.000 1.138 81 F CA -1.750 56.278 58.000 0.046 0.000 0.943 81 F CB 1.560 40.580 39.000 0.035 0.000 1.304 81 F HN 0.803 nan 8.300 nan 0.000 0.445 82 L N 3.420 124.857 121.223 0.358 0.000 2.324 82 L HA 0.597 4.941 4.340 0.008 0.000 0.274 82 L C -1.452 175.648 176.870 0.383 0.000 1.012 82 L CA -0.494 54.527 54.840 0.301 0.000 0.859 82 L CB 1.059 43.246 42.059 0.213 0.000 1.224 82 L HN 0.763 nan 8.230 nan 0.000 0.429 83 L N 4.260 125.726 121.223 0.406 0.000 2.305 83 L HA 0.415 4.759 4.340 0.008 0.000 0.281 83 L C -0.621 176.397 176.870 0.248 0.000 1.085 83 L CA -0.210 54.806 54.840 0.294 0.000 0.813 83 L CB 1.205 43.459 42.059 0.325 0.000 1.157 83 L HN 0.587 nan 8.230 nan 0.000 0.436 84 D N 2.732 123.260 120.400 0.214 0.000 2.473 84 D HA 0.412 5.057 4.640 0.008 0.000 0.253 84 D C 0.540 176.940 176.300 0.167 0.000 1.233 84 D CA 0.217 54.345 54.000 0.214 0.000 0.908 84 D CB 1.450 42.465 40.800 0.357 0.000 1.170 84 D HN 0.674 nan 8.370 nan 0.000 0.558 85 G N 2.992 111.887 108.800 0.158 0.000 2.157 85 G HA2 -0.219 3.746 3.960 0.008 0.000 0.248 85 G HA3 -0.219 3.746 3.960 0.008 0.000 0.248 85 G C -0.125 174.888 174.900 0.188 0.000 0.979 85 G CA 0.150 45.337 45.100 0.144 0.000 0.650 85 G HN 0.500 nan 8.290 nan 0.000 0.529 86 F N 2.053 122.029 119.950 0.043 0.000 2.561 86 F HA 0.665 5.196 4.527 0.006 0.000 0.313 86 F C -2.360 173.474 175.800 0.057 0.000 1.126 86 F CA -2.217 55.801 58.000 0.030 0.000 0.918 86 F CB 2.493 41.487 39.000 -0.011 0.000 1.199 86 F HN -0.045 nan 8.300 nan 0.000 0.444 87 P HA 0.346 nan 4.420 nan 0.000 0.276 87 P C -0.697 176.389 177.300 -0.357 0.000 1.244 87 P CA -0.306 62.251 63.100 -0.906 0.000 0.801 87 P CB 1.619 32.893 31.700 -0.710 0.000 1.006 88 R N -0.853 119.444 120.500 -0.339 0.000 2.509 88 R HA 0.274 4.619 4.340 0.008 0.000 0.297 88 R C -0.002 176.210 176.300 -0.147 0.000 0.951 88 R CA 0.223 56.236 56.100 -0.145 0.000 1.103 88 R CB 0.816 31.076 30.300 -0.067 0.000 1.283 88 R HN 0.469 nan 8.270 nan 0.000 0.534 89 T N -0.830 113.585 114.554 -0.232 0.000 2.923 89 T HA 0.135 4.489 4.350 0.008 0.000 0.311 89 T C 0.976 175.505 174.700 -0.285 0.000 1.183 89 T CA -0.575 61.406 62.100 -0.199 0.000 1.020 89 T CB 2.341 71.110 68.868 -0.165 0.000 1.165 89 T HN -0.271 nan 8.240 nan 0.000 0.482 90 V N 2.209 121.970 119.914 -0.255 0.000 2.332 90 V HA -0.162 3.963 4.120 0.008 0.000 0.248 90 V C 2.765 178.636 176.094 -0.372 0.000 1.055 90 V CA 2.472 64.549 62.300 -0.371 0.000 1.038 90 V CB -1.011 30.692 31.823 -0.200 0.000 0.651 90 V HN 1.023 nan 8.190 nan 0.000 0.450 91 A N -0.642 122.042 122.820 -0.226 0.000 1.908 91 A HA -0.327 3.998 4.320 0.008 0.000 0.218 91 A C 2.198 179.667 177.584 -0.193 0.000 1.181 91 A CA 2.201 54.138 52.037 -0.167 0.000 0.627 91 A CB -0.500 18.439 19.000 -0.102 0.000 0.818 91 A HN 0.647 nan 8.150 nan 0.000 0.445 92 Q N -0.867 118.777 119.800 -0.261 0.000 2.079 92 Q HA -0.060 4.285 4.340 0.008 0.000 0.200 92 Q C 2.439 178.203 176.000 -0.394 0.000 0.974 92 Q CA 1.294 56.895 55.803 -0.337 0.000 0.840 92 Q CB -0.367 27.971 28.738 -0.667 0.000 0.898 92 Q HN 0.693 nan 8.270 nan 0.000 0.430 93 A N 1.241 123.735 122.820 -0.543 0.000 1.930 93 A HA -0.227 4.098 4.320 0.008 0.000 0.217 93 A C 1.823 179.069 177.584 -0.564 0.000 1.175 93 A CA 1.539 53.174 52.037 -0.670 0.000 0.627 93 A CB -0.479 17.717 19.000 -1.339 0.000 0.815 93 A HN 0.270 nan 8.150 nan 0.000 0.443 94 D N 0.084 120.177 120.400 -0.512 0.000 2.092 94 D HA -0.135 4.510 4.640 0.008 0.000 0.193 94 D C 2.237 178.530 176.300 -0.012 0.000 0.994 94 D CA 1.664 55.596 54.000 -0.115 0.000 0.828 94 D CB -0.170 40.581 40.800 -0.081 0.000 0.963 94 D HN 0.355 nan 8.370 nan 0.000 0.450 95 A N 0.631 123.430 122.820 -0.035 0.000 1.933 95 A HA -0.149 4.176 4.320 0.008 0.000 0.218 95 A C 2.223 179.840 177.584 0.055 0.000 1.175 95 A CA 1.079 53.121 52.037 0.008 0.000 0.628 95 A CB -0.674 18.344 19.000 0.030 0.000 0.814 95 A HN 0.325 nan 8.150 nan 0.000 0.444 96 L N -0.012 121.290 121.223 0.131 0.000 2.093 96 L HA -0.119 4.225 4.340 0.008 0.000 0.208 96 L C 1.708 178.680 176.870 0.170 0.000 1.085 96 L CA 2.584 57.548 54.840 0.206 0.000 0.755 96 L CB -0.634 41.635 42.059 0.349 0.000 0.904 96 L HN 0.395 nan 8.230 nan 0.000 0.435 97 D N -1.168 119.336 120.400 0.173 0.000 2.097 97 D HA -0.164 4.480 4.640 0.008 0.000 0.195 97 D C 2.207 178.580 176.300 0.121 0.000 0.989 97 D CA 1.489 55.606 54.000 0.194 0.000 0.827 97 D CB 0.104 41.072 40.800 0.281 0.000 0.966 97 D HN 0.377 nan 8.370 nan 0.000 0.456 98 S N 0.026 115.773 115.700 0.078 0.000 2.353 98 S HA -0.183 4.292 4.470 0.008 0.000 0.222 98 S C 2.002 176.613 174.600 0.019 0.000 1.035 98 S CA 0.667 58.887 58.200 0.033 0.000 1.025 98 S CB -0.510 62.688 63.200 -0.004 0.000 0.902 98 S HN 0.318 nan 8.310 nan 0.000 0.440 99 L N 1.379 122.601 121.223 -0.003 0.000 2.012 99 L HA -0.132 4.212 4.340 0.008 0.000 0.210 99 L C 2.176 179.089 176.870 0.072 0.000 1.073 99 L CA 1.490 56.326 54.840 -0.006 0.000 0.748 99 L CB -0.319 41.730 42.059 -0.018 0.000 0.891 99 L HN 0.303 nan 8.230 nan 0.000 0.431 100 L N -0.863 120.420 121.223 0.100 0.000 2.046 100 L HA -0.225 4.120 4.340 0.008 0.000 0.208 100 L C 2.535 179.466 176.870 0.101 0.000 1.077 100 L CA 1.819 56.737 54.840 0.130 0.000 0.747 100 L CB -0.940 41.227 42.059 0.181 0.000 0.896 100 L HN 0.312 nan 8.230 nan 0.000 0.432 101 T N -0.765 113.839 114.554 0.083 0.000 2.684 101 T HA -0.206 4.148 4.350 0.008 0.000 0.267 101 T C 1.421 176.153 174.700 0.054 0.000 1.036 101 T CA 1.672 63.809 62.100 0.062 0.000 1.148 101 T CB -0.279 68.620 68.868 0.051 0.000 0.863 101 T HN 0.318 nan 8.240 nan 0.000 0.436 102 D N 0.927 121.360 120.400 0.054 0.000 2.263 102 D HA -0.004 4.640 4.640 0.008 0.000 0.208 102 D C 1.694 178.031 176.300 0.061 0.000 0.971 102 D CA 0.669 54.702 54.000 0.055 0.000 0.867 102 D CB -0.208 40.629 40.800 0.062 0.000 0.929 102 D HN 0.357 nan 8.370 nan 0.000 0.492 103 L N -0.743 120.523 121.223 0.072 0.000 2.592 103 L HA 0.205 4.549 4.340 0.008 0.000 0.227 103 L C 1.256 178.163 176.870 0.062 0.000 1.127 103 L CA 0.159 55.040 54.840 0.069 0.000 0.884 103 L CB 0.061 42.170 42.059 0.084 0.000 1.065 103 L HN 0.039 nan 8.230 nan 0.000 0.457 104 G N 0.701 109.534 108.800 0.056 0.000 2.198 104 G HA2 -0.277 3.688 3.960 0.008 0.000 0.257 104 G HA3 -0.277 3.688 3.960 0.008 0.000 0.257 104 G C -0.038 174.892 174.900 0.050 0.000 1.042 104 G CA 0.224 45.351 45.100 0.045 0.000 0.791 104 G HN 0.293 nan 8.290 nan 0.000 0.502 105 K N -0.252 120.191 120.400 0.071 0.000 2.400 105 K HA 0.821 5.146 4.320 0.008 0.000 0.246 105 K C 0.167 176.816 176.600 0.081 0.000 0.995 105 K CA -0.614 55.722 56.287 0.082 0.000 0.840 105 K CB 1.668 34.254 32.500 0.143 0.000 1.293 105 K HN 0.473 nan 8.250 nan 0.000 0.445 106 K N 0.594 121.027 120.400 0.056 0.000 2.512 106 K HA 0.462 4.787 4.320 0.008 0.000 0.263 106 K C -0.982 175.630 176.600 0.019 0.000 0.966 106 K CA -0.911 55.412 56.287 0.060 0.000 0.851 106 K CB 1.070 33.589 32.500 0.031 0.000 1.395 106 K HN 0.282 nan 8.250 nan 0.000 0.440 107 L N 2.131 123.384 121.223 0.050 0.000 2.456 107 L HA 0.006 4.350 4.340 0.008 0.000 0.272 107 L C 0.625 177.418 176.870 -0.127 0.000 1.189 107 L CA -0.069 54.757 54.840 -0.023 0.000 0.846 107 L CB 0.325 42.414 42.059 0.050 0.000 1.111 107 L HN 0.758 nan 8.230 nan 0.000 0.475 108 D N 1.390 121.653 120.400 -0.229 0.000 2.214 108 D HA 0.016 4.661 4.640 0.008 0.000 0.217 108 D C -0.263 175.705 176.300 -0.554 0.000 0.973 108 D CA 1.518 55.266 54.000 -0.420 0.000 0.880 108 D CB 0.266 40.808 40.800 -0.430 0.000 1.031 108 D HN 0.355 nan 8.370 nan 0.000 0.468 109 Y N -0.633 119.598 120.300 -0.114 0.000 2.534 109 Y HA 0.377 4.936 4.550 0.016 0.000 0.345 109 Y C -0.654 175.160 175.900 -0.144 0.000 1.031 109 Y CA -1.061 56.971 58.100 -0.114 0.000 1.022 109 Y CB 2.540 40.937 38.460 -0.106 0.000 1.292 109 Y HN -0.404 nan 8.280 nan 0.000 0.459 110 V N 4.785 124.699 119.914 0.001 0.000 2.334 110 V HA 0.308 4.432 4.120 0.008 0.000 0.281 110 V C -0.437 175.621 176.094 -0.059 0.000 1.016 110 V CA -0.658 61.556 62.300 -0.144 0.000 0.832 110 V CB 0.964 32.492 31.823 -0.492 0.000 0.999 110 V HN 0.521 nan 8.190 nan 0.000 0.439 111 L N 4.601 125.803 121.223 -0.035 0.000 2.268 111 L HA 0.432 4.776 4.340 0.008 0.000 0.289 111 L C 0.330 177.189 176.870 -0.019 0.000 1.064 111 L CA -0.257 54.560 54.840 -0.038 0.000 0.824 111 L CB 0.586 42.624 42.059 -0.036 0.000 1.202 111 L HN 0.548 nan 8.230 nan 0.000 0.433 112 N N 4.884 123.573 118.700 -0.018 0.000 2.469 112 N HA 0.273 5.017 4.740 0.008 0.000 0.239 112 N C -0.522 174.988 175.510 -0.000 0.000 1.053 112 N CA -0.236 52.815 53.050 0.003 0.000 0.937 112 N CB 0.422 38.918 38.487 0.015 0.000 1.163 112 N HN 0.446 nan 8.380 nan 0.000 0.509 113 I N 3.043 123.618 120.570 0.008 0.000 2.347 113 I HA 0.091 4.266 4.170 0.008 0.000 0.294 113 I C 0.475 176.597 176.117 0.008 0.000 1.090 113 I CA -0.244 61.060 61.300 0.007 0.000 1.314 113 I CB 0.334 38.344 38.000 0.017 0.000 1.423 113 I HN 0.239 nan 8.210 nan 0.000 0.503 114 K N 5.651 126.051 120.400 0.000 0.000 2.211 114 K HA 0.668 4.992 4.320 0.008 0.000 0.275 114 K C -1.027 175.571 176.600 -0.003 0.000 1.024 114 K CA -0.449 55.838 56.287 0.001 0.000 0.887 114 K CB 1.868 34.367 32.500 -0.002 0.000 1.084 114 K HN 0.311 nan 8.250 nan 0.000 0.463 115 V N 2.437 122.351 119.914 0.001 0.000 2.808 115 V HA 0.157 4.282 4.120 0.008 0.000 0.308 115 V C -0.480 175.615 176.094 0.001 0.000 1.099 115 V CA -1.124 61.173 62.300 -0.005 0.000 0.920 115 V CB 2.022 33.844 31.823 -0.002 0.000 1.014 115 V HN 0.749 nan 8.190 nan 0.000 0.425 116 E N 2.456 122.652 120.200 -0.005 0.000 2.413 116 E HA 0.062 4.417 4.350 0.008 0.000 0.263 116 E C 0.595 177.201 176.600 0.010 0.000 1.015 116 E CA -0.219 56.182 56.400 0.001 0.000 0.916 116 E CB 0.685 30.382 29.700 -0.006 0.000 0.947 116 E HN 0.553 nan 8.360 nan 0.000 0.440 117 Q N 2.107 121.916 119.800 0.015 0.000 2.133 117 Q HA -0.285 4.059 4.340 0.008 0.000 0.208 117 Q C 1.845 177.863 176.000 0.030 0.000 0.991 117 Q CA 1.686 57.503 55.803 0.022 0.000 0.867 117 Q CB -0.136 28.614 28.738 0.020 0.000 0.911 117 Q HN 0.653 nan 8.270 nan 0.000 0.417 118 E N 0.621 120.838 120.200 0.027 0.000 2.077 118 E HA -0.227 4.127 4.350 0.008 0.000 0.193 118 E C 1.887 178.518 176.600 0.053 0.000 0.989 118 E CA 1.209 57.632 56.400 0.038 0.000 0.800 118 E CB 0.121 29.839 29.700 0.031 0.000 0.746 118 E HN 0.236 nan 8.360 nan 0.000 0.452 119 E N 0.216 120.437 120.200 0.035 0.000 2.077 119 E HA -0.179 4.176 4.350 0.008 0.000 0.193 119 E C 1.974 178.618 176.600 0.073 0.000 0.989 119 E CA 0.767 57.189 56.400 0.036 0.000 0.800 119 E CB -0.210 29.476 29.700 -0.024 0.000 0.746 119 E HN 0.186 nan 8.360 nan 0.000 0.452 120 L N 0.221 121.477 121.223 0.056 0.000 2.013 120 L HA -0.169 4.175 4.340 0.008 0.000 0.212 120 L C 2.402 179.324 176.870 0.087 0.000 1.073 120 L CA 1.904 56.784 54.840 0.066 0.000 0.753 120 L CB -0.973 41.114 42.059 0.046 0.000 0.890 120 L HN 0.370 nan 8.230 nan 0.000 0.432 121 M N -1.404 118.243 119.600 0.079 0.000 2.132 121 M HA -0.207 4.278 4.480 0.008 0.000 0.263 121 M C 2.178 178.548 176.300 0.116 0.000 1.065 121 M CA 1.425 56.771 55.300 0.078 0.000 1.122 121 M CB -0.417 32.218 32.600 0.059 0.000 1.365 121 M HN 0.113 nan 8.290 nan 0.000 0.411 122 K N 0.262 120.758 120.400 0.160 0.000 2.032 122 K HA -0.146 4.179 4.320 0.008 0.000 0.209 122 K C 2.113 178.932 176.600 0.366 0.000 1.048 122 K CA 1.429 57.866 56.287 0.250 0.000 0.927 122 K CB -0.196 32.501 32.500 0.329 0.000 0.712 122 K HN 0.302 nan 8.250 nan 0.000 0.441 123 R N 0.691 121.399 120.500 0.347 0.000 2.073 123 R HA -0.081 4.264 4.340 0.008 0.000 0.234 123 R C 2.361 178.840 176.300 0.299 0.000 1.134 123 R CA 1.317 57.641 56.100 0.373 0.000 0.952 123 R CB -0.396 30.050 30.300 0.243 0.000 0.850 123 R HN 0.155 nan 8.270 nan 0.000 0.433 124 L N -0.101 121.214 121.223 0.154 0.000 2.201 124 L HA -0.110 4.235 4.340 0.008 0.000 0.212 124 L C 2.183 179.048 176.870 -0.009 0.000 1.105 124 L CA 1.066 55.940 54.840 0.057 0.000 0.775 124 L CB -0.457 41.623 42.059 0.035 0.000 0.913 124 L HN 0.243 nan 8.230 nan 0.000 0.440 125 T N -0.607 113.959 114.554 0.020 0.000 2.867 125 T HA -0.089 4.265 4.350 0.008 0.000 0.268 125 T C 1.591 176.211 174.700 -0.133 0.000 1.057 125 T CA 1.379 63.456 62.100 -0.038 0.000 1.136 125 T CB -0.223 68.652 68.868 0.012 0.000 0.874 125 T HN 0.531 nan 8.240 nan 0.000 0.466 126 G N 0.677 109.342 108.800 -0.226 0.000 3.233 126 G HA2 0.146 4.111 3.960 0.008 0.000 0.234 126 G HA3 0.146 4.111 3.960 0.008 0.000 0.234 126 G C 0.437 174.990 174.900 -0.579 0.000 1.137 126 G CA -0.547 44.172 45.100 -0.635 0.000 0.763 126 G HN 0.298 nan 8.290 nan 0.000 0.549 127 R N -0.136 120.185 120.500 -0.299 0.000 2.438 127 R HA 0.320 4.664 4.340 0.008 0.000 0.287 127 R C -1.298 174.817 176.300 -0.308 0.000 1.077 127 R CA -0.403 55.608 56.100 -0.149 0.000 1.034 127 R CB 0.483 30.735 30.300 -0.081 0.000 0.993 127 R HN 0.112 nan 8.270 nan 0.000 0.459 128 W N 4.551 125.804 121.300 -0.078 0.000 2.915 128 W HA 0.508 5.171 4.660 0.005 0.000 0.337 128 W C -0.665 175.848 176.519 -0.010 0.000 1.102 128 W CA -0.408 56.893 57.345 -0.073 0.000 1.224 128 W CB 1.455 30.895 29.460 -0.034 0.000 1.416 128 W HN 0.354 nan 8.180 nan 0.000 0.503 129 I N 2.565 123.157 120.570 0.036 0.000 2.608 129 I HA 0.255 4.429 4.170 0.008 0.000 0.295 129 I C -0.453 175.786 176.117 0.205 0.000 1.049 129 I CA -0.994 60.313 61.300 0.012 0.000 1.063 129 I CB 1.788 39.582 38.000 -0.344 0.000 1.248 129 I HN 0.297 nan 8.210 nan 0.000 0.424 130 C N 5.619 125.101 119.300 0.302 0.000 2.627 130 C HA 0.098 4.562 4.460 0.008 0.000 0.404 130 C C 1.767 176.972 174.990 0.358 0.000 1.340 130 C CA -0.193 59.017 59.018 0.319 0.000 1.758 130 C CB -0.547 27.360 27.740 0.280 0.000 2.501 130 C HN 0.870 nan 8.230 nan 0.000 0.588 131 K N 2.585 123.206 120.400 0.369 0.000 2.209 131 K HA -0.090 4.234 4.320 0.008 0.000 0.204 131 K C 1.897 178.574 176.600 0.127 0.000 1.048 131 K CA 1.892 58.312 56.287 0.221 0.000 0.940 131 K CB 0.025 32.570 32.500 0.075 0.000 0.729 131 K HN 0.791 nan 8.250 nan 0.000 0.451 132 T N 0.008 114.639 114.554 0.129 0.000 2.814 132 T HA -0.089 4.266 4.350 0.008 0.000 0.254 132 T C 2.134 176.893 174.700 0.098 0.000 1.037 132 T CA 1.352 63.507 62.100 0.091 0.000 1.143 132 T CB -0.099 68.815 68.868 0.076 0.000 0.866 132 T HN 0.515 nan 8.240 nan 0.000 0.431 133 C N 0.461 119.833 119.300 0.119 0.000 3.065 133 C HA 0.716 5.180 4.460 0.008 0.000 0.285 133 C C 2.109 177.167 174.990 0.113 0.000 1.257 133 C CA -0.084 58.996 59.018 0.103 0.000 1.691 133 C CB -0.513 27.283 27.740 0.093 0.000 2.089 133 C HN 0.718 nan 8.230 nan 0.000 0.630 134 G N 1.179 110.068 108.800 0.148 0.000 2.179 134 G HA2 0.045 4.010 3.960 0.008 0.000 0.260 134 G HA3 0.045 4.010 3.960 0.008 0.000 0.260 134 G C 0.368 175.323 174.900 0.092 0.000 0.977 134 G CA 0.369 45.554 45.100 0.142 0.000 0.641 134 G HN 1.644 nan 8.290 nan 0.000 0.533 135 A N 0.481 123.347 122.820 0.076 0.000 2.531 135 A HA 0.585 4.909 4.320 0.008 0.000 0.236 135 A C 0.970 178.492 177.584 -0.102 0.000 1.062 135 A CA 1.558 53.566 52.037 -0.048 0.000 0.760 135 A CB 0.143 19.103 19.000 -0.068 0.000 0.995 135 A HN 1.911 nan 8.150 nan 0.000 0.501 136 T N 0.070 114.472 114.554 -0.254 0.000 2.888 136 T HA 0.730 5.084 4.350 0.008 0.000 0.284 136 T C -0.657 173.795 174.700 -0.413 0.000 1.017 136 T CA -0.423 61.570 62.100 -0.177 0.000 1.022 136 T CB 0.808 69.646 68.868 -0.050 0.000 1.013 136 T HN 0.474 nan 8.240 nan 0.000 0.465 137 Y N -0.234 120.129 120.300 0.106 0.000 2.665 137 Y HA 0.655 5.210 4.550 0.009 0.000 0.336 137 Y C 0.150 176.159 175.900 0.181 0.000 1.085 137 Y CA -1.161 57.018 58.100 0.132 0.000 1.096 137 Y CB 1.920 40.445 38.460 0.108 0.000 1.301 137 Y HN 0.828 nan 8.280 nan 0.000 0.493 138 H N -0.407 118.814 119.070 0.252 0.000 2.877 138 H HA 0.207 4.770 4.556 0.012 0.000 0.347 138 H C -0.041 175.323 175.328 0.060 0.000 1.042 138 H CA -0.219 55.904 56.048 0.125 0.000 1.276 138 H CB 2.417 32.212 29.762 0.054 0.000 1.681 138 H HN 0.751 nan 8.280 nan 0.000 0.521 139 T N 4.685 119.145 114.554 -0.155 0.000 2.737 139 T HA -0.122 4.232 4.350 0.008 0.000 0.269 139 T C 1.860 176.564 174.700 0.007 0.000 1.040 139 T CA 1.686 63.737 62.100 -0.082 0.000 1.142 139 T CB 0.157 68.951 68.868 -0.124 0.000 0.861 139 T HN 0.456 nan 8.240 nan 0.000 0.456 140 I N -0.620 120.008 120.570 0.097 0.000 2.900 140 I HA 0.194 4.368 4.170 0.008 0.000 0.251 140 I C 1.763 177.993 176.117 0.189 0.000 1.102 140 I CA 0.565 61.890 61.300 0.041 0.000 1.457 140 I CB -1.437 36.454 38.000 -0.181 0.000 1.285 140 I HN 0.148 nan 8.210 nan 0.000 0.459 141 F N 0.929 121.009 119.950 0.216 0.000 2.512 141 F HA 0.110 4.646 4.527 0.015 0.000 0.296 141 F C 0.882 176.724 175.800 0.070 0.000 1.110 141 F CA 0.199 58.197 58.000 -0.003 0.000 1.446 141 F CB -0.775 38.061 39.000 -0.274 0.000 1.092 141 F HN 0.193 nan 8.300 nan 0.000 0.554 142 N N -0.194 118.688 118.700 0.303 0.000 2.725 142 N HA 0.140 4.885 4.740 0.008 0.000 0.225 142 N C -3.189 172.492 175.510 0.284 0.000 1.465 142 N CA -1.393 51.804 53.050 0.246 0.000 0.830 142 N CB 0.829 39.440 38.487 0.207 0.000 1.460 142 N HN -0.177 nan 8.380 nan 0.000 0.538 143 P HA 0.389 nan 4.420 nan 0.000 0.276 143 P C -2.636 174.737 177.300 0.122 0.000 1.244 143 P CA -0.967 62.215 63.100 0.138 0.000 0.801 143 P CB 0.396 32.123 31.700 0.045 0.000 1.006 144 P HA 0.068 nan 4.420 nan 0.000 0.272 144 P C 0.563 177.777 177.300 -0.143 0.000 1.240 144 P CA -0.137 62.774 63.100 -0.315 0.000 0.791 144 P CB 0.439 31.716 31.700 -0.704 0.000 0.978 145 A N 1.495 124.250 122.820 -0.108 0.000 1.902 145 A HA 0.022 4.346 4.320 0.008 0.000 0.217 145 A C 0.985 178.515 177.584 -0.090 0.000 1.181 145 A CA 1.463 53.463 52.037 -0.063 0.000 0.623 145 A CB -0.648 18.330 19.000 -0.036 0.000 0.818 145 A HN 0.419 nan 8.150 nan 0.000 0.443 146 V N 0.282 120.118 119.914 -0.130 0.000 2.540 146 V HA 0.242 4.367 4.120 0.008 0.000 0.302 146 V C -0.107 175.871 176.094 -0.194 0.000 1.035 146 V CA -0.948 61.273 62.300 -0.133 0.000 0.873 146 V CB 1.672 33.431 31.823 -0.108 0.000 0.992 146 V HN 0.567 nan 8.190 nan 0.000 0.428 147 E N 3.023 123.104 120.200 -0.199 0.000 2.465 147 E HA 0.296 4.650 4.350 0.008 0.000 0.260 147 E C 1.225 177.641 176.600 -0.306 0.000 0.980 147 E CA 1.060 57.292 56.400 -0.280 0.000 0.927 147 E CB 0.460 30.007 29.700 -0.255 0.000 0.934 147 E HN 1.120 nan 8.360 nan 0.000 0.459 148 G N 4.234 112.787 108.800 -0.411 0.000 2.205 148 G HA2 -0.204 3.761 3.960 0.008 0.000 0.261 148 G HA3 -0.204 3.761 3.960 0.008 0.000 0.261 148 G C 0.043 174.826 174.900 -0.196 0.000 0.980 148 G CA 0.277 45.179 45.100 -0.330 0.000 0.632 148 G HN 0.482 nan 8.290 nan 0.000 0.533 149 I N 0.880 121.317 120.570 -0.221 0.000 2.436 149 I HA 0.394 4.568 4.170 0.008 0.000 0.289 149 I C 1.017 177.001 176.117 -0.222 0.000 1.010 149 I CA -1.553 59.654 61.300 -0.156 0.000 1.098 149 I CB 0.914 38.841 38.000 -0.123 0.000 1.266 149 I HN 0.220 nan 8.210 nan 0.000 0.434 150 C N 6.294 125.528 119.300 -0.110 0.000 2.633 150 C HA 0.059 4.523 4.460 0.008 0.000 0.415 150 C C 1.791 176.775 174.990 -0.010 0.000 1.393 150 C CA -0.019 58.970 59.018 -0.048 0.000 1.700 150 C CB -0.492 27.337 27.740 0.150 0.000 2.541 150 C HN 0.791 nan 8.230 nan 0.000 0.603 151 D N 2.776 123.197 120.400 0.034 0.000 2.221 151 D HA -0.111 4.534 4.640 0.008 0.000 0.204 151 D C 1.869 178.220 176.300 0.085 0.000 0.982 151 D CA 1.556 55.597 54.000 0.069 0.000 0.857 151 D CB 0.053 40.943 40.800 0.149 0.000 0.934 151 D HN 0.728 nan 8.370 nan 0.000 0.475 152 K N -0.170 120.304 120.400 0.124 0.000 2.167 152 K HA -0.051 4.273 4.320 0.008 0.000 0.203 152 K C 0.629 177.265 176.600 0.060 0.000 1.052 152 K CA 1.377 57.716 56.287 0.087 0.000 0.956 152 K CB 0.303 32.861 32.500 0.096 0.000 0.735 152 K HN 0.188 nan 8.250 nan 0.000 0.451 153 D N -3.033 117.404 120.400 0.061 0.000 2.480 153 D HA 0.113 4.757 4.640 0.008 0.000 0.276 153 D C 0.718 177.039 176.300 0.035 0.000 1.294 153 D CA 0.209 54.237 54.000 0.046 0.000 0.829 153 D CB 0.381 41.214 40.800 0.055 0.000 1.242 153 D HN 0.086 nan 8.370 nan 0.000 0.513 154 G N -0.008 108.809 108.800 0.027 0.000 2.148 154 G HA2 -0.131 3.834 3.960 0.008 0.000 0.254 154 G HA3 -0.131 3.834 3.960 0.008 0.000 0.254 154 G C 0.737 175.648 174.900 0.018 0.000 0.981 154 G CA 0.099 45.205 45.100 0.011 0.000 0.670 154 G HN 0.810 nan 8.290 nan 0.000 0.528 155 G N -0.696 108.129 108.800 0.042 0.000 2.606 155 G HA2 0.467 4.431 3.960 0.008 0.000 0.252 155 G HA3 0.467 4.431 3.960 0.008 0.000 0.252 155 G C 0.020 174.956 174.900 0.061 0.000 1.206 155 G CA 0.279 45.415 45.100 0.060 0.000 0.861 155 G HN 0.567 nan 8.290 nan 0.000 0.561 156 E N -0.378 119.871 120.200 0.082 0.000 2.313 156 E HA 0.272 4.627 4.350 0.008 0.000 0.276 156 E C -0.092 176.623 176.600 0.191 0.000 1.031 156 E CA -0.405 56.056 56.400 0.101 0.000 0.857 156 E CB 0.553 30.311 29.700 0.097 0.000 1.040 156 E HN 0.243 nan 8.360 nan 0.000 0.408 157 L N 5.213 126.558 121.223 0.204 0.000 2.334 157 L HA 0.372 4.717 4.340 0.008 0.000 0.277 157 L C -0.314 176.900 176.870 0.573 0.000 1.075 157 L CA -0.742 54.312 54.840 0.357 0.000 0.804 157 L CB 0.431 42.647 42.059 0.261 0.000 1.174 157 L HN 0.613 nan 8.230 nan 0.000 0.438 158 Y N 0.553 121.063 120.300 0.351 0.000 2.634 158 Y HA 0.578 5.134 4.550 0.009 0.000 0.340 158 Y C -1.033 174.769 175.900 -0.163 0.000 1.058 158 Y CA -1.257 56.944 58.100 0.169 0.000 1.081 158 Y CB 1.416 39.925 38.460 0.082 0.000 1.295 158 Y HN 0.444 nan 8.280 nan 0.000 0.487 159 Q N 2.264 121.806 119.800 -0.429 0.000 2.307 159 Q HA 0.418 4.762 4.340 0.008 0.000 0.262 159 Q C -0.922 174.895 176.000 -0.305 0.000 0.961 159 Q CA -0.957 54.443 55.803 -0.672 0.000 0.882 159 Q CB 2.022 30.296 28.738 -0.774 0.000 1.264 159 Q HN 0.596 nan 8.270 nan 0.000 0.446 160 R N 1.741 122.028 120.500 -0.355 0.000 2.537 160 R HA 0.050 4.394 4.340 0.008 0.000 0.280 160 R C 1.189 177.468 176.300 -0.035 0.000 1.058 160 R CA 0.135 56.190 56.100 -0.076 0.000 1.057 160 R CB 0.477 30.725 30.300 -0.087 0.000 0.973 160 R HN 0.727 nan 8.270 nan 0.000 0.438 161 I N 2.407 123.001 120.570 0.040 0.000 2.361 161 I HA -0.269 3.906 4.170 0.008 0.000 0.251 161 I C 1.357 177.469 176.117 -0.009 0.000 1.133 161 I CA 1.646 62.950 61.300 0.008 0.000 1.413 161 I CB 0.014 38.026 38.000 0.021 0.000 1.073 161 I HN 0.732 nan 8.210 nan 0.000 0.424 162 D N -0.867 119.534 120.400 0.001 0.000 2.363 162 D HA -0.161 4.483 4.640 0.008 0.000 0.226 162 D C 1.200 177.490 176.300 -0.017 0.000 1.020 162 D CA 0.466 54.465 54.000 -0.001 0.000 0.892 162 D CB -0.536 40.275 40.800 0.018 0.000 0.900 162 D HN 0.300 nan 8.370 nan 0.000 0.531 163 D N 0.467 120.840 120.400 -0.045 0.000 2.349 163 D HA 0.021 4.665 4.640 0.008 0.000 0.224 163 D C 0.174 176.439 176.300 -0.058 0.000 1.029 163 D CA 0.195 54.158 54.000 -0.062 0.000 0.879 163 D CB 0.043 40.772 40.800 -0.119 0.000 0.906 163 D HN 0.281 nan 8.370 nan 0.000 0.528 164 K N 0.970 121.342 120.400 -0.048 0.000 2.436 164 K HA 0.034 4.359 4.320 0.008 0.000 0.275 164 K C -1.544 175.044 176.600 -0.020 0.000 0.999 164 K CA -0.963 55.302 56.287 -0.037 0.000 0.980 164 K CB 0.818 33.300 32.500 -0.030 0.000 0.919 164 K HN -0.147 nan 8.250 nan 0.000 0.484 165 P HA -0.217 nan 4.420 nan 0.000 0.216 165 P C 0.816 178.116 177.300 0.000 0.000 1.150 165 P CA 1.190 64.288 63.100 -0.003 0.000 0.837 165 P CB 0.298 31.998 31.700 -0.000 0.000 0.786 166 E N -0.930 119.269 120.200 -0.003 0.000 2.106 166 E HA -0.120 4.235 4.350 0.008 0.000 0.192 166 E C 1.734 178.334 176.600 0.001 0.000 0.984 166 E CA 1.671 58.071 56.400 -0.000 0.000 0.806 166 E CB -1.110 28.588 29.700 -0.003 0.000 0.750 166 E HN 0.106 nan 8.360 nan 0.000 0.458 167 T N -0.308 114.245 114.554 -0.002 0.000 2.821 167 T HA -0.084 4.271 4.350 0.008 0.000 0.267 167 T C 1.883 176.588 174.700 0.007 0.000 1.046 167 T CA 1.122 63.223 62.100 0.002 0.000 1.139 167 T CB -0.265 68.602 68.868 -0.002 0.000 0.871 167 T HN -0.003 nan 8.240 nan 0.000 0.454 168 V N 1.738 121.656 119.914 0.006 0.000 2.332 168 V HA -0.217 3.907 4.120 0.008 0.000 0.248 168 V C 2.530 178.633 176.094 0.016 0.000 1.055 168 V CA 1.578 63.885 62.300 0.012 0.000 1.038 168 V CB -0.493 31.337 31.823 0.012 0.000 0.651 168 V HN 0.483 nan 8.190 nan 0.000 0.450 169 K N 0.074 120.482 120.400 0.014 0.000 2.020 169 K HA -0.278 4.047 4.320 0.008 0.000 0.212 169 K C 2.089 178.698 176.600 0.015 0.000 1.050 169 K CA 2.072 58.368 56.287 0.014 0.000 0.929 169 K CB -0.455 32.052 32.500 0.011 0.000 0.714 169 K HN 0.424 nan 8.250 nan 0.000 0.443 170 N N 0.999 119.707 118.700 0.014 0.000 2.104 170 N HA -0.146 4.598 4.740 0.008 0.000 0.190 170 N C 1.695 177.218 175.510 0.022 0.000 1.024 170 N CA 1.258 54.318 53.050 0.017 0.000 0.853 170 N CB 0.089 38.585 38.487 0.016 0.000 1.008 170 N HN 0.112 nan 8.380 nan 0.000 0.424 171 R N -0.140 120.374 120.500 0.023 0.000 2.081 171 R HA -0.068 4.276 4.340 0.008 0.000 0.235 171 R C 2.174 178.489 176.300 0.026 0.000 1.131 171 R CA 1.170 57.286 56.100 0.027 0.000 0.960 171 R CB -0.509 29.808 30.300 0.029 0.000 0.856 171 R HN 0.331 nan 8.270 nan 0.000 0.436 172 L N 0.534 121.771 121.223 0.023 0.000 2.056 172 L HA -0.187 4.157 4.340 0.008 0.000 0.207 172 L C 2.429 179.311 176.870 0.019 0.000 1.078 172 L CA 1.135 55.988 54.840 0.023 0.000 0.749 172 L CB -0.600 41.472 42.059 0.022 0.000 0.901 172 L HN 0.196 nan 8.230 nan 0.000 0.433 173 D N 0.391 120.801 120.400 0.018 0.000 2.103 173 D HA -0.191 4.453 4.640 0.008 0.000 0.190 173 D C 2.173 178.483 176.300 0.015 0.000 0.997 173 D CA 1.674 55.683 54.000 0.016 0.000 0.833 173 D CB -0.110 40.699 40.800 0.015 0.000 0.961 173 D HN 0.043 nan 8.370 nan 0.000 0.447 174 V N 1.008 120.932 119.914 0.018 0.000 2.427 174 V HA -0.167 3.957 4.120 0.008 0.000 0.248 174 V C 2.301 178.402 176.094 0.012 0.000 1.051 174 V CA 1.625 63.934 62.300 0.016 0.000 1.048 174 V CB -0.433 31.404 31.823 0.024 0.000 0.666 174 V HN 0.287 nan 8.190 nan 0.000 0.456 175 N N -0.625 118.085 118.700 0.015 0.000 2.290 175 N HA -0.010 4.734 4.740 0.008 0.000 0.179 175 N C 1.830 177.348 175.510 0.013 0.000 1.016 175 N CA 1.164 54.222 53.050 0.014 0.000 0.871 175 N CB -0.114 38.386 38.487 0.022 0.000 0.987 175 N HN 0.405 nan 8.380 nan 0.000 0.431 176 M N 1.107 120.716 119.600 0.015 0.000 2.202 176 M HA -0.123 4.362 4.480 0.008 0.000 0.262 176 M C 1.824 178.130 176.300 0.011 0.000 1.063 176 M CA 1.414 56.722 55.300 0.014 0.000 1.097 176 M CB -0.155 32.453 32.600 0.015 0.000 1.382 176 M HN -0.021 nan 8.290 nan 0.000 0.413 177 K N -0.174 120.230 120.400 0.007 0.000 2.280 177 K HA -0.135 4.190 4.320 0.008 0.000 0.202 177 K C 1.828 178.427 176.600 -0.001 0.000 1.047 177 K CA 0.806 57.095 56.287 0.004 0.000 0.942 177 K CB 0.082 32.584 32.500 0.003 0.000 0.739 177 K HN 0.382 nan 8.250 nan 0.000 0.457 178 Q N -0.737 119.061 119.800 -0.003 0.000 2.384 178 Q HA 0.031 4.376 4.340 0.008 0.000 0.207 178 Q C 1.691 177.690 176.000 -0.001 0.000 0.904 178 Q CA 0.674 56.470 55.803 -0.013 0.000 0.933 178 Q CB 0.444 29.166 28.738 -0.027 0.000 1.077 178 Q HN 0.240 nan 8.270 nan 0.000 0.522 179 T N 1.543 116.104 114.554 0.012 0.000 2.674 179 T HA -0.198 4.157 4.350 0.008 0.000 0.265 179 T C 1.836 176.557 174.700 0.035 0.000 1.039 179 T CA 1.711 63.827 62.100 0.026 0.000 1.150 179 T CB -0.047 68.837 68.868 0.026 0.000 0.864 179 T HN 0.132 nan 8.240 nan 0.000 0.427 180 Q N 1.187 121.003 119.800 0.027 0.000 2.079 180 Q HA -0.008 4.337 4.340 0.008 0.000 0.200 180 Q C -0.776 175.245 176.000 0.036 0.000 0.974 180 Q CA 1.546 57.368 55.803 0.032 0.000 0.840 180 Q CB -1.189 27.562 28.738 0.023 0.000 0.898 180 Q HN 0.347 nan 8.270 nan 0.000 0.430 181 P HA -0.155 nan 4.420 nan 0.000 0.215 181 P C 0.964 178.285 177.300 0.035 0.000 1.153 181 P CA 0.863 63.975 63.100 0.020 0.000 0.853 181 P CB 0.018 31.714 31.700 -0.007 0.000 0.788 182 L N -1.488 119.752 121.223 0.028 0.000 2.027 182 L HA -0.112 4.233 4.340 0.008 0.000 0.206 182 L C 2.143 179.120 176.870 0.179 0.000 1.074 182 L CA 1.738 56.613 54.840 0.057 0.000 0.745 182 L CB -1.673 40.423 42.059 0.062 0.000 0.898 182 L HN -0.093 nan 8.230 nan 0.000 0.433 183 L N -0.462 120.851 121.223 0.149 0.000 2.012 183 L HA -0.239 4.106 4.340 0.008 0.000 0.210 183 L C 2.266 179.221 176.870 0.141 0.000 1.073 183 L CA 1.606 56.541 54.840 0.160 0.000 0.748 183 L CB -1.268 40.850 42.059 0.098 0.000 0.891 183 L HN 0.288 nan 8.230 nan 0.000 0.431 184 D N -1.312 119.146 120.400 0.096 0.000 2.117 184 D HA -0.246 4.398 4.640 0.008 0.000 0.197 184 D C 2.131 178.462 176.300 0.052 0.000 0.987 184 D CA 1.076 55.114 54.000 0.063 0.000 0.829 184 D CB -0.362 40.463 40.800 0.042 0.000 0.961 184 D HN 0.268 nan 8.370 nan 0.000 0.460 185 F N 0.151 120.039 119.950 -0.104 0.000 2.091 185 F HA -0.286 4.244 4.527 0.006 0.000 0.299 185 F C 2.010 177.674 175.800 -0.225 0.000 1.103 185 F CA 1.632 59.493 58.000 -0.232 0.000 1.228 185 F CB -0.284 38.469 39.000 -0.412 0.000 0.984 185 F HN 0.014 nan 8.300 nan 0.000 0.477 186 Y N -1.792 118.627 120.300 0.197 0.000 2.490 186 Y HA -0.032 4.524 4.550 0.010 0.000 0.285 186 Y C 2.727 178.642 175.900 0.025 0.000 1.117 186 Y CA 0.650 58.817 58.100 0.112 0.000 1.262 186 Y CB -0.442 38.126 38.460 0.179 0.000 1.043 186 Y HN 0.026 nan 8.280 nan 0.000 0.553 187 S N 0.116 115.914 115.700 0.162 0.000 2.383 187 S HA -0.240 4.235 4.470 0.008 0.000 0.229 187 S C 1.929 176.547 174.600 0.029 0.000 1.030 187 S CA 1.482 59.733 58.200 0.084 0.000 1.002 187 S CB -0.178 63.058 63.200 0.059 0.000 0.829 187 S HN 0.505 nan 8.310 nan 0.000 0.467 188 Q N -0.247 119.539 119.800 -0.024 0.000 2.124 188 Q HA -0.092 4.253 4.340 0.008 0.000 0.202 188 Q C 1.665 177.622 176.000 -0.072 0.000 0.977 188 Q CA 1.189 56.947 55.803 -0.075 0.000 0.850 188 Q CB -0.121 28.521 28.738 -0.160 0.000 0.901 188 Q HN 0.228 nan 8.270 nan 0.000 0.429 189 K N -0.529 119.836 120.400 -0.059 0.000 2.487 189 K HA 0.056 4.380 4.320 0.008 0.000 0.192 189 K C 0.796 177.413 176.600 0.029 0.000 1.027 189 K CA 0.631 56.904 56.287 -0.023 0.000 1.054 189 K CB -0.129 32.399 32.500 0.047 0.000 0.824 189 K HN 0.373 nan 8.250 nan 0.000 0.510 190 G N 0.699 109.523 108.800 0.040 0.000 2.225 190 G HA2 -0.259 3.705 3.960 0.008 0.000 0.267 190 G HA3 -0.259 3.705 3.960 0.008 0.000 0.267 190 G C 0.630 175.567 174.900 0.061 0.000 1.024 190 G CA 0.615 45.740 45.100 0.043 0.000 0.784 190 G HN 0.348 nan 8.290 nan 0.000 0.507 191 V N -3.572 116.398 119.914 0.093 0.000 3.556 191 V HA 0.639 4.763 4.120 0.008 0.000 0.287 191 V C 0.998 177.170 176.094 0.131 0.000 1.422 191 V CA 0.384 62.739 62.300 0.091 0.000 1.038 191 V CB 0.396 32.241 31.823 0.036 0.000 0.850 191 V HN 0.494 nan 8.190 nan 0.000 0.437 192 L N 2.619 123.906 121.223 0.108 0.000 2.367 192 L HA 0.576 4.920 4.340 0.008 0.000 0.275 192 L C -0.267 176.634 176.870 0.053 0.000 1.129 192 L CA 0.580 55.463 54.840 0.072 0.000 0.839 192 L CB 0.416 42.541 42.059 0.109 0.000 1.133 192 L HN 0.110 nan 8.230 nan 0.000 0.453 193 K N 3.720 124.120 120.400 0.000 0.000 2.471 193 K HA 0.369 4.694 4.320 0.008 0.000 0.252 193 K C -1.424 175.142 176.600 -0.057 0.000 0.938 193 K CA -0.711 55.539 56.287 -0.061 0.000 0.796 193 K CB 1.692 34.074 32.500 -0.197 0.000 1.161 193 K HN 0.503 nan 8.250 nan 0.000 0.425 194 D N 2.268 122.642 120.400 -0.043 0.000 2.256 194 D HA 0.330 4.975 4.640 0.008 0.000 0.250 194 D C -0.088 176.181 176.300 -0.050 0.000 1.093 194 D CA -0.238 53.742 54.000 -0.032 0.000 0.882 194 D CB 1.075 41.864 40.800 -0.018 0.000 1.185 194 D HN 0.239 nan 8.370 nan 0.000 0.437 195 I N 1.606 122.150 120.570 -0.042 0.000 2.433 195 I HA 0.057 4.232 4.170 0.008 0.000 0.292 195 I C 0.032 176.132 176.117 -0.029 0.000 1.001 195 I CA -0.772 60.500 61.300 -0.046 0.000 1.119 195 I CB 1.663 39.636 38.000 -0.046 0.000 1.289 195 I HN 0.098 nan 8.210 nan 0.000 0.438 196 D N 4.818 125.199 120.400 -0.032 0.000 2.348 196 D HA 0.129 4.773 4.640 0.008 0.000 0.259 196 D C 1.202 177.489 176.300 -0.022 0.000 1.296 196 D CA 0.206 54.190 54.000 -0.026 0.000 0.931 196 D CB 1.058 41.841 40.800 -0.029 0.000 1.067 196 D HN 0.726 nan 8.370 nan 0.000 0.503 197 G N 3.129 111.919 108.800 -0.017 0.000 2.813 197 G HA2 -0.143 3.821 3.960 0.008 0.000 0.209 197 G HA3 -0.143 3.821 3.960 0.008 0.000 0.209 197 G C 0.851 175.734 174.900 -0.028 0.000 1.150 197 G CA -0.138 44.954 45.100 -0.013 0.000 0.785 197 G HN 0.525 nan 8.290 nan 0.000 0.535 198 Q N 0.737 120.514 119.800 -0.039 0.000 3.207 198 Q HA 0.302 4.647 4.340 0.008 0.000 0.335 198 Q C -0.043 175.916 176.000 -0.069 0.000 1.374 198 Q CA -0.100 55.665 55.803 -0.063 0.000 1.023 198 Q CB -0.163 28.540 28.738 -0.059 0.000 1.576 198 Q HN 0.507 nan 8.270 nan 0.000 0.515 199 Q N -0.542 119.220 119.800 -0.063 0.000 2.687 199 Q HA 0.322 4.667 4.340 0.008 0.000 0.305 199 Q C -1.180 174.784 176.000 -0.059 0.000 1.006 199 Q CA -1.243 54.526 55.803 -0.057 0.000 0.763 199 Q CB 0.995 29.714 28.738 -0.032 0.000 1.506 199 Q HN 0.245 nan 8.270 nan 0.000 0.459 200 D N 0.752 121.126 120.400 -0.044 0.000 2.449 200 D HA -0.001 4.643 4.640 0.008 0.000 0.236 200 D C 1.085 177.383 176.300 -0.002 0.000 1.149 200 D CA 0.478 54.462 54.000 -0.027 0.000 0.878 200 D CB 0.669 41.463 40.800 -0.010 0.000 1.198 200 D HN 0.460 nan 8.370 nan 0.000 0.446 201 I N 1.438 122.011 120.570 0.005 0.000 2.145 201 I HA -0.355 3.819 4.170 0.008 0.000 0.244 201 I C 2.133 178.283 176.117 0.054 0.000 1.075 201 I CA 1.548 62.860 61.300 0.020 0.000 1.332 201 I CB -0.162 37.843 38.000 0.008 0.000 1.033 201 I HN 0.324 nan 8.210 nan 0.000 0.410 202 K N 0.350 120.783 120.400 0.054 0.000 2.362 202 K HA -0.118 4.207 4.320 0.008 0.000 0.200 202 K C 1.951 178.625 176.600 0.123 0.000 1.046 202 K CA 0.889 57.236 56.287 0.101 0.000 0.952 202 K CB 0.031 32.573 32.500 0.070 0.000 0.753 202 K HN 0.340 nan 8.250 nan 0.000 0.466 203 K N 0.127 120.568 120.400 0.068 0.000 2.211 203 K HA 0.018 4.342 4.320 0.008 0.000 0.201 203 K C 1.915 178.535 176.600 0.034 0.000 1.052 203 K CA 0.385 56.696 56.287 0.039 0.000 0.973 203 K CB 0.263 32.770 32.500 0.011 0.000 0.766 203 K HN -0.114 nan 8.250 nan 0.000 0.466 204 V N 1.387 121.329 119.914 0.047 0.000 2.287 204 V HA -0.271 3.853 4.120 0.008 0.000 0.248 204 V C 1.942 178.087 176.094 0.086 0.000 1.053 204 V CA 1.832 64.160 62.300 0.047 0.000 1.027 204 V CB -0.501 31.352 31.823 0.050 0.000 0.646 204 V HN 0.245 nan 8.190 nan 0.000 0.447 205 F N 0.250 120.189 119.950 -0.018 0.000 2.234 205 F HA -0.159 4.357 4.527 -0.018 0.000 0.299 205 F C 2.259 178.056 175.800 -0.004 0.000 1.087 205 F CA 1.296 59.291 58.000 -0.008 0.000 1.340 205 F CB -0.028 38.970 39.000 -0.003 0.000 1.031 205 F HN -0.069 nan 8.300 nan 0.000 0.500 206 V N 0.554 120.433 119.914 -0.057 0.000 2.278 206 V HA -0.381 3.743 4.120 0.008 0.000 0.251 206 V C 1.921 177.894 176.094 -0.202 0.000 1.062 206 V CA 2.373 64.586 62.300 -0.145 0.000 1.038 206 V CB -0.628 31.166 31.823 -0.049 0.000 0.646 206 V HN 0.341 nan 8.190 nan 0.000 0.447 207 D N -0.508 119.806 120.400 -0.144 0.000 2.123 207 D HA -0.048 4.596 4.640 0.008 0.000 0.200 207 D C 2.084 178.268 176.300 -0.194 0.000 0.976 207 D CA 1.108 55.024 54.000 -0.140 0.000 0.831 207 D CB -0.148 40.596 40.800 -0.093 0.000 0.974 207 D HN 0.398 nan 8.370 nan 0.000 0.469 208 I N 0.795 121.236 120.570 -0.214 0.000 2.202 208 I HA -0.265 3.909 4.170 0.008 0.000 0.242 208 I C 2.129 178.052 176.117 -0.323 0.000 1.091 208 I CA 0.885 62.050 61.300 -0.225 0.000 1.368 208 I CB -0.203 37.739 38.000 -0.095 0.000 1.058 208 I HN -0.055 nan 8.210 nan 0.000 0.410 209 N N 1.045 119.408 118.700 -0.563 0.000 2.223 209 N HA -0.216 4.529 4.740 0.008 0.000 0.185 209 N C 1.445 176.816 175.510 -0.230 0.000 1.016 209 N CA 1.444 54.196 53.050 -0.497 0.000 0.863 209 N CB -0.096 37.898 38.487 -0.823 0.000 0.983 209 N HN 0.183 nan 8.380 nan 0.000 0.429 210 D N -0.001 120.268 120.400 -0.219 0.000 2.116 210 D HA -0.148 4.497 4.640 0.008 0.000 0.193 210 D C 1.951 178.173 176.300 -0.129 0.000 0.998 210 D CA 0.866 54.782 54.000 -0.141 0.000 0.836 210 D CB -0.262 40.459 40.800 -0.131 0.000 0.951 210 D HN 0.333 nan 8.370 nan 0.000 0.449 211 L N 0.079 121.186 121.223 -0.193 0.000 2.005 211 L HA -0.111 4.234 4.340 0.008 0.000 0.207 211 L C 2.636 179.452 176.870 -0.091 0.000 1.072 211 L CA 0.678 55.378 54.840 -0.233 0.000 0.744 211 L CB -0.395 41.350 42.059 -0.524 0.000 0.895 211 L HN 0.038 nan 8.230 nan 0.000 0.433 212 L N -0.437 120.702 121.223 -0.141 0.000 2.083 212 L HA -0.133 4.211 4.340 0.008 0.000 0.209 212 L C 2.605 179.366 176.870 -0.182 0.000 1.083 212 L CA 1.388 56.103 54.840 -0.207 0.000 0.752 212 L CB -1.246 40.562 42.059 -0.418 0.000 0.899 212 L HN 0.369 nan 8.230 nan 0.000 0.433 213 G N -0.380 108.408 108.800 -0.020 0.000 2.471 213 G HA2 -0.142 3.822 3.960 0.008 0.000 0.219 213 G HA3 -0.142 3.822 3.960 0.008 0.000 0.219 213 G C 1.437 176.365 174.900 0.047 0.000 1.125 213 G CA 0.640 45.802 45.100 0.104 0.000 0.775 213 G HN 0.503 nan 8.290 nan 0.000 0.548 214 G N -0.454 108.357 108.800 0.017 0.000 2.985 214 G HA2 0.349 4.314 3.960 0.008 0.000 0.209 214 G HA3 0.349 4.314 3.960 0.008 0.000 0.209 214 G C 0.431 175.344 174.900 0.021 0.000 1.165 214 G CA -0.167 44.947 45.100 0.024 0.000 0.776 214 G HN 0.220 nan 8.290 nan 0.000 0.541 215 L N 0.000 121.224 121.223 0.002 0.000 2.949 215 L HA 0.000 4.345 4.340 0.008 0.000 0.249 215 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 215 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502