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 1hbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 3.324 124.568 121.223 0.035 0.000 2.360 2 L HA 0.492 4.823 4.340 -0.015 0.000 0.276 2 L C 1.209 178.095 176.870 0.028 0.000 1.121 2 L CA -0.302 54.566 54.840 0.046 0.000 0.845 2 L CB 1.115 43.219 42.059 0.076 0.000 1.143 2 L HN 0.974 nan 8.230 nan 0.000 0.452 3 S N 0.947 116.660 115.700 0.022 0.000 2.686 3 S HA 0.161 4.622 4.470 -0.015 0.000 0.270 3 S C 0.694 175.299 174.600 0.009 0.000 1.194 3 S CA -0.748 57.460 58.200 0.013 0.000 0.990 3 S CB 1.203 64.409 63.200 0.010 0.000 1.029 3 S HN 0.592 nan 8.310 nan 0.000 0.560 4 D N 0.486 120.889 120.400 0.004 0.000 2.117 4 D HA -0.106 4.525 4.640 -0.015 0.000 0.197 4 D C 1.772 178.070 176.300 -0.004 0.000 0.987 4 D CA 1.306 55.306 54.000 -0.001 0.000 0.829 4 D CB -0.274 40.525 40.800 -0.001 0.000 0.961 4 D HN 0.682 nan 8.370 nan 0.000 0.460 5 K N 0.677 121.077 120.400 -0.001 0.000 2.032 5 K HA -0.162 4.149 4.320 -0.015 0.000 0.209 5 K C 1.436 178.034 176.600 -0.003 0.000 1.048 5 K CA 1.443 57.729 56.287 -0.002 0.000 0.927 5 K CB 0.151 32.651 32.500 0.000 0.000 0.712 5 K HN -0.024 nan 8.250 nan 0.000 0.441 6 D N 0.872 121.274 120.400 0.003 0.000 2.087 6 D HA -0.164 4.467 4.640 -0.015 0.000 0.192 6 D C 1.859 178.147 176.300 -0.020 0.000 0.993 6 D CA 1.421 55.426 54.000 0.008 0.000 0.828 6 D CB -0.124 40.696 40.800 0.033 0.000 0.968 6 D HN 0.289 nan 8.370 nan 0.000 0.448 7 K N 0.858 121.245 120.400 -0.021 0.000 2.063 7 K HA -0.087 4.223 4.320 -0.015 0.000 0.208 7 K C 2.193 178.756 176.600 -0.061 0.000 1.048 7 K CA 1.255 57.510 56.287 -0.053 0.000 0.928 7 K CB -0.134 32.348 32.500 -0.030 0.000 0.713 7 K HN 0.038 nan 8.250 nan 0.000 0.442 8 A N 1.468 124.268 122.820 -0.035 0.000 1.930 8 A HA -0.074 4.237 4.320 -0.015 0.000 0.217 8 A C 2.367 179.932 177.584 -0.032 0.000 1.175 8 A CA 1.698 53.717 52.037 -0.030 0.000 0.627 8 A CB -0.603 18.387 19.000 -0.017 0.000 0.815 8 A HN 0.334 nan 8.150 nan 0.000 0.443 9 A N -0.611 122.191 122.820 -0.030 0.000 1.930 9 A HA 0.049 4.360 4.320 -0.015 0.000 0.217 9 A C 2.194 179.755 177.584 -0.038 0.000 1.175 9 A CA 1.681 53.706 52.037 -0.020 0.000 0.627 9 A CB -0.740 18.258 19.000 -0.003 0.000 0.815 9 A HN 0.352 nan 8.150 nan 0.000 0.443 10 V N -0.227 119.628 119.914 -0.099 0.000 2.379 10 V HA -0.215 3.896 4.120 -0.015 0.000 0.245 10 V C 2.600 178.623 176.094 -0.118 0.000 1.044 10 V CA 2.069 64.252 62.300 -0.195 0.000 1.036 10 V CB -0.769 30.756 31.823 -0.496 0.000 0.664 10 V HN 0.506 nan 8.190 nan 0.000 0.453 11 R N 0.040 120.477 120.500 -0.104 0.000 2.081 11 R HA -0.142 4.188 4.340 -0.015 0.000 0.235 11 R C 2.441 178.754 176.300 0.022 0.000 1.131 11 R CA 1.557 57.641 56.100 -0.027 0.000 0.960 11 R CB -0.579 29.698 30.300 -0.039 0.000 0.856 11 R HN 0.538 nan 8.270 nan 0.000 0.436 12 A N 0.976 123.792 122.820 -0.006 0.000 1.902 12 A HA -0.167 4.144 4.320 -0.015 0.000 0.217 12 A C 2.070 179.644 177.584 -0.018 0.000 1.181 12 A CA 1.135 53.166 52.037 -0.010 0.000 0.623 12 A CB -0.477 18.516 19.000 -0.011 0.000 0.818 12 A HN 0.268 nan 8.150 nan 0.000 0.443 13 L N -1.268 119.953 121.223 -0.003 0.000 2.027 13 L HA -0.105 4.226 4.340 -0.015 0.000 0.206 13 L C 2.317 179.149 176.870 -0.063 0.000 1.074 13 L CA 1.888 56.712 54.840 -0.026 0.000 0.745 13 L CB -0.526 41.549 42.059 0.026 0.000 0.898 13 L HN 0.681 nan 8.230 nan 0.000 0.433 14 W N -0.395 120.801 121.300 -0.172 0.000 2.363 14 W HA -0.236 4.417 4.660 -0.010 0.000 0.296 14 W C 2.596 179.029 176.519 -0.143 0.000 1.212 14 W CA 1.493 58.736 57.345 -0.170 0.000 1.260 14 W CB -0.222 29.138 29.460 -0.168 0.000 1.131 14 W HN 0.424 nan 8.180 nan 0.000 0.530 15 S N 0.781 116.425 115.700 -0.095 0.000 2.370 15 S HA -0.221 4.239 4.470 -0.015 0.000 0.226 15 S C 1.771 176.237 174.600 -0.223 0.000 1.033 15 S CA 1.900 60.018 58.200 -0.136 0.000 1.011 15 S CB -0.211 62.958 63.200 -0.051 0.000 0.852 15 S HN 0.326 nan 8.310 nan 0.000 0.457 16 K N 0.604 120.864 120.400 -0.233 0.000 2.116 16 K HA 0.115 4.426 4.320 -0.015 0.000 0.203 16 K C 2.148 178.510 176.600 -0.396 0.000 1.052 16 K CA 1.569 57.707 56.287 -0.249 0.000 0.952 16 K CB -0.243 32.133 32.500 -0.207 0.000 0.729 16 K HN 0.698 nan 8.250 nan 0.000 0.446 17 I N -3.425 116.769 120.570 -0.627 0.000 3.526 17 I HA 0.233 4.393 4.170 -0.015 0.000 0.294 17 I C 2.072 177.745 176.117 -0.740 0.000 1.229 17 I CA 0.436 61.232 61.300 -0.840 0.000 1.408 17 I CB -0.486 36.766 38.000 -1.245 0.000 1.127 17 I HN -0.024 nan 8.210 nan 0.000 0.439 18 G N 2.348 110.494 108.800 -1.090 0.000 2.661 18 G HA2 -0.346 3.604 3.960 -0.015 0.000 0.224 18 G HA3 -0.346 3.604 3.960 -0.015 0.000 0.224 18 G C 1.651 176.210 174.900 -0.569 0.000 1.114 18 G CA 1.408 45.740 45.100 -1.280 0.000 0.751 18 G HN 0.462 nan 8.290 nan 0.000 0.609 19 K N 0.270 120.460 120.400 -0.350 0.000 2.209 19 K HA -0.030 4.281 4.320 -0.015 0.000 0.204 19 K C 1.985 178.521 176.600 -0.108 0.000 1.048 19 K CA 1.243 57.427 56.287 -0.171 0.000 0.940 19 K CB 0.025 32.460 32.500 -0.109 0.000 0.729 19 K HN 0.398 nan 8.250 nan 0.000 0.451 20 S N -0.015 115.624 115.700 -0.102 0.000 2.582 20 S HA 0.216 4.677 4.470 -0.015 0.000 0.234 20 S C 1.410 176.002 174.600 -0.014 0.000 0.961 20 S CA 0.089 58.286 58.200 -0.006 0.000 0.953 20 S CB 0.839 64.115 63.200 0.128 0.000 0.800 20 S HN 0.266 nan 8.310 nan 0.000 0.471 21 A N 2.858 125.635 122.820 -0.073 0.000 1.927 21 A HA -0.243 4.068 4.320 -0.015 0.000 0.220 21 A C 1.816 179.434 177.584 0.057 0.000 1.185 21 A CA 2.052 54.101 52.037 0.019 0.000 0.639 21 A CB -0.623 18.434 19.000 0.096 0.000 0.820 21 A HN 0.393 nan 8.150 nan 0.000 0.451 22 D N -0.223 120.196 120.400 0.031 0.000 2.144 22 D HA -0.012 4.619 4.640 -0.015 0.000 0.199 22 D C 2.171 178.484 176.300 0.021 0.000 0.984 22 D CA 1.474 55.490 54.000 0.026 0.000 0.834 22 D CB -0.424 40.383 40.800 0.011 0.000 0.955 22 D HN 0.476 nan 8.370 nan 0.000 0.465 23 A N 0.434 123.265 122.820 0.018 0.000 1.929 23 A HA -0.054 4.257 4.320 -0.015 0.000 0.216 23 A C 2.334 179.932 177.584 0.024 0.000 1.176 23 A CA 0.556 52.600 52.037 0.012 0.000 0.628 23 A CB -0.550 18.451 19.000 0.003 0.000 0.816 23 A HN 0.150 nan 8.150 nan 0.000 0.444 24 I N -0.236 120.363 120.570 0.048 0.000 2.179 24 I HA -0.209 3.952 4.170 -0.015 0.000 0.242 24 I C 2.718 178.868 176.117 0.055 0.000 1.088 24 I CA 1.261 62.599 61.300 0.063 0.000 1.357 24 I CB -0.579 37.481 38.000 0.101 0.000 1.051 24 I HN 0.393 nan 8.210 nan 0.000 0.409 25 G N 0.493 109.328 108.800 0.059 0.000 2.418 25 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.217 25 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.217 25 G C 1.448 176.375 174.900 0.045 0.000 1.158 25 G CA 0.947 46.079 45.100 0.053 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 N N 0.523 119.244 118.700 0.033 0.000 2.106 26 N HA -0.144 4.586 4.740 -0.015 0.000 0.188 26 N C 1.826 177.354 175.510 0.030 0.000 1.029 26 N CA 1.502 54.568 53.050 0.027 0.000 0.848 26 N CB -0.233 38.260 38.487 0.011 0.000 1.007 26 N HN 0.113 nan 8.380 nan 0.000 0.423 27 D N 0.549 120.963 120.400 0.024 0.000 2.106 27 D HA -0.111 4.520 4.640 -0.015 0.000 0.191 27 D C 1.856 178.177 176.300 0.035 0.000 0.997 27 D CA 1.612 55.624 54.000 0.020 0.000 0.834 27 D CB -0.361 40.442 40.800 0.006 0.000 0.956 27 D HN 0.437 nan 8.370 nan 0.000 0.448 28 A N 0.188 123.033 122.820 0.042 0.000 1.898 28 A HA -0.082 4.229 4.320 -0.015 0.000 0.216 28 A C 2.501 180.136 177.584 0.084 0.000 1.181 28 A CA 0.864 52.934 52.037 0.054 0.000 0.620 28 A CB -0.690 18.338 19.000 0.046 0.000 0.819 28 A HN 0.325 nan 8.150 nan 0.000 0.442 29 L N -0.249 121.026 121.223 0.088 0.000 2.056 29 L HA -0.141 4.190 4.340 -0.015 0.000 0.207 29 L C 2.796 179.719 176.870 0.087 0.000 1.078 29 L CA 1.736 56.639 54.840 0.105 0.000 0.749 29 L CB -0.646 41.481 42.059 0.114 0.000 0.901 29 L HN 0.379 nan 8.230 nan 0.000 0.433 30 S N -0.215 115.526 115.700 0.068 0.000 2.368 30 S HA -0.161 4.300 4.470 -0.015 0.000 0.225 30 S C 1.969 176.618 174.600 0.081 0.000 1.030 30 S CA 1.153 59.390 58.200 0.061 0.000 0.999 30 S CB -0.174 63.050 63.200 0.041 0.000 0.844 30 S HN 0.416 nan 8.310 nan 0.000 0.459 31 R N 0.774 121.329 120.500 0.092 0.000 2.075 31 R HA 0.076 4.407 4.340 -0.015 0.000 0.232 31 R C 2.501 178.920 176.300 0.198 0.000 1.126 31 R CA 1.246 57.417 56.100 0.119 0.000 0.963 31 R CB -0.409 29.956 30.300 0.107 0.000 0.858 31 R HN 0.355 nan 8.270 nan 0.000 0.435 32 M N 0.641 120.377 119.600 0.226 0.000 2.073 32 M HA -0.243 4.228 4.480 -0.015 0.000 0.258 32 M C 1.878 178.359 176.300 0.301 0.000 1.070 32 M CA 1.817 57.302 55.300 0.309 0.000 1.103 32 M CB -0.111 32.622 32.600 0.221 0.000 1.321 32 M HN 0.075 nan 8.290 nan 0.000 0.405 33 I N -0.309 120.384 120.570 0.205 0.000 2.208 33 I HA -0.250 3.911 4.170 -0.015 0.000 0.245 33 I C 2.169 178.368 176.117 0.138 0.000 1.097 33 I CA 1.205 62.606 61.300 0.169 0.000 1.363 33 I CB -0.661 37.403 38.000 0.108 0.000 1.051 33 I HN 0.169 nan 8.210 nan 0.000 0.413 34 V N -0.879 119.101 119.914 0.111 0.000 2.446 34 V HA -0.114 3.997 4.120 -0.015 0.000 0.244 34 V C 2.242 178.351 176.094 0.025 0.000 1.039 34 V CA 1.110 63.448 62.300 0.063 0.000 1.045 34 V CB -0.184 31.668 31.823 0.048 0.000 0.681 34 V HN 0.194 nan 8.190 nan 0.000 0.459 35 V N -1.487 118.438 119.914 0.019 0.000 2.788 35 V HA -0.033 4.078 4.120 -0.015 0.000 0.251 35 V C 0.573 176.405 176.094 -0.436 0.000 1.068 35 V CA 1.080 63.256 62.300 -0.207 0.000 1.090 35 V CB -0.564 31.127 31.823 -0.220 0.000 0.710 35 V HN 0.622 nan 8.190 nan 0.000 0.467 36 Y N 0.101 120.453 120.300 0.087 0.000 2.662 36 Y HA 0.395 4.938 4.550 -0.012 0.000 0.358 36 Y C -1.825 174.131 175.900 0.093 0.000 1.041 36 Y CA -2.622 55.529 58.100 0.086 0.000 1.184 36 Y CB 0.601 39.121 38.460 0.100 0.000 1.114 36 Y HN 0.089 nan 8.280 nan 0.000 0.650 37 P HA -0.220 nan 4.420 nan 0.000 0.226 37 P C 1.042 178.416 177.300 0.123 0.000 1.146 37 P CA 1.315 64.488 63.100 0.122 0.000 0.773 37 P CB 0.428 32.168 31.700 0.067 0.000 0.772 38 Q N 0.127 120.008 119.800 0.134 0.000 2.378 38 Q HA -0.051 4.279 4.340 -0.015 0.000 0.205 38 Q C 1.507 177.569 176.000 0.103 0.000 0.954 38 Q CA 1.771 57.627 55.803 0.089 0.000 0.901 38 Q CB -1.818 26.965 28.738 0.076 0.000 0.981 38 Q HN 0.304 nan 8.270 nan 0.000 0.483 39 T N -1.403 113.268 114.554 0.196 0.000 3.035 39 T HA 0.022 4.363 4.350 -0.015 0.000 0.268 39 T C 1.602 176.490 174.700 0.313 0.000 1.109 39 T CA 0.803 63.077 62.100 0.289 0.000 1.119 39 T CB -0.050 69.010 68.868 0.321 0.000 0.900 39 T HN 0.262 nan 8.240 nan 0.000 0.503 40 K N 1.361 121.908 120.400 0.244 0.000 2.281 40 K HA -0.087 4.223 4.320 -0.015 0.000 0.203 40 K C 2.549 179.195 176.600 0.077 0.000 1.046 40 K CA 1.589 58.026 56.287 0.250 0.000 0.938 40 K CB -0.494 32.100 32.500 0.157 0.000 0.737 40 K HN 0.705 nan 8.250 nan 0.000 0.458 41 T N -1.635 112.868 114.554 -0.085 0.000 2.822 41 T HA -0.213 4.128 4.350 -0.015 0.000 0.270 41 T C 1.452 175.881 174.700 -0.451 0.000 1.064 41 T CA 1.184 63.110 62.100 -0.291 0.000 1.131 41 T CB -0.410 68.198 68.868 -0.433 0.000 0.858 41 T HN 0.218 nan 8.240 nan 0.000 0.483 42 Y N -0.112 119.977 120.300 -0.352 0.000 2.490 42 Y HA 0.392 4.934 4.550 -0.015 0.000 0.281 42 Y C 0.876 176.257 175.900 -0.865 0.000 1.174 42 Y CA -0.652 57.048 58.100 -0.667 0.000 1.295 42 Y CB -0.088 37.827 38.460 -0.909 0.000 1.062 42 Y HN 0.246 nan 8.280 nan 0.000 0.522 43 F N -1.729 118.137 119.950 -0.140 0.000 2.698 43 F HA 0.157 4.675 4.527 -0.016 0.000 0.304 43 F C 1.814 177.375 175.800 -0.398 0.000 1.108 43 F CA -0.503 57.191 58.000 -0.510 0.000 1.263 43 F CB -0.347 38.279 39.000 -0.624 0.000 1.013 43 F HN -0.088 nan 8.300 nan 0.000 0.532 44 S N -0.665 115.010 115.700 -0.042 0.000 2.500 44 S HA -0.231 4.230 4.470 -0.015 0.000 0.239 44 S C 1.788 176.395 174.600 0.011 0.000 0.989 44 S CA 1.452 59.641 58.200 -0.018 0.000 0.951 44 S CB -0.937 62.243 63.200 -0.034 0.000 0.759 44 S HN 0.606 nan 8.310 nan 0.000 0.523 45 H N -1.201 117.769 119.070 -0.165 0.000 2.551 45 H HA 0.159 4.705 4.556 -0.016 0.000 0.266 45 H C -0.179 175.176 175.328 0.045 0.000 0.977 45 H CA -0.280 55.720 56.048 -0.081 0.000 1.163 45 H CB -0.525 29.179 29.762 -0.097 0.000 1.381 45 H HN 0.449 nan 8.280 nan 0.000 0.581 46 W N 2.179 123.221 121.300 -0.430 0.000 2.516 46 W HA 0.339 4.990 4.660 -0.014 0.000 0.343 46 W C -1.670 174.705 176.519 -0.240 0.000 1.094 46 W CA -2.813 54.238 57.345 -0.490 0.000 1.250 46 W CB 0.817 29.844 29.460 -0.722 0.000 1.308 46 W HN 0.004 nan 8.180 nan 0.000 0.588 47 P HA -0.015 nan 4.420 nan 0.000 0.252 47 P C -0.021 177.314 177.300 0.057 0.000 1.218 47 P CA 0.808 63.937 63.100 0.047 0.000 0.807 47 P CB 0.490 32.215 31.700 0.043 0.000 1.072 48 D N 0.308 120.747 120.400 0.064 0.000 2.517 48 D HA 0.133 4.764 4.640 -0.015 0.000 0.301 48 D C -0.328 176.047 176.300 0.125 0.000 1.202 48 D CA -0.915 53.130 54.000 0.075 0.000 0.910 48 D CB 0.235 41.077 40.800 0.070 0.000 1.021 48 D HN -0.164 nan 8.370 nan 0.000 0.499 49 V N 1.164 121.160 119.914 0.137 0.000 2.154 49 V HA 0.336 4.446 4.120 -0.015 0.000 0.265 49 V C 0.338 176.490 176.094 0.097 0.000 1.293 49 V CA -0.234 62.163 62.300 0.162 0.000 1.205 49 V CB -0.393 31.532 31.823 0.170 0.000 1.306 49 V HN 0.564 nan 8.190 nan 0.000 0.479 50 T N 1.035 115.635 114.554 0.076 0.000 2.907 50 T HA 0.623 4.964 4.350 -0.015 0.000 0.292 50 T C -3.121 171.603 174.700 0.040 0.000 1.043 50 T CA -2.584 59.547 62.100 0.051 0.000 1.003 50 T CB 2.174 71.065 68.868 0.038 0.000 1.084 50 T HN 0.167 nan 8.240 nan 0.000 0.483 51 P HA 0.237 nan 4.420 nan 0.000 0.262 51 P C 1.151 178.460 177.300 0.015 0.000 1.182 51 P CA 0.947 64.064 63.100 0.028 0.000 0.761 51 P CB -0.083 31.634 31.700 0.027 0.000 0.795 52 G N 2.200 111.006 108.800 0.009 0.000 2.258 52 G HA2 -0.260 3.690 3.960 -0.015 0.000 0.274 52 G HA3 -0.260 3.690 3.960 -0.015 0.000 0.274 52 G C 0.402 175.291 174.900 -0.018 0.000 1.021 52 G CA 0.429 45.526 45.100 -0.005 0.000 0.798 52 G HN 0.828 nan 8.290 nan 0.000 0.507 53 S N -0.620 115.070 115.700 -0.017 0.000 2.600 53 S HA 0.550 5.011 4.470 -0.015 0.000 0.265 53 S C -0.446 174.106 174.600 -0.079 0.000 1.325 53 S CA -0.491 57.691 58.200 -0.031 0.000 1.002 53 S CB 1.753 64.950 63.200 -0.005 0.000 0.921 53 S HN -0.006 nan 8.310 nan 0.000 0.554 54 P HA -0.158 nan 4.420 nan 0.000 0.216 54 P C 0.986 178.102 177.300 -0.307 0.000 1.157 54 P CA 1.755 64.739 63.100 -0.194 0.000 0.880 54 P CB -0.164 31.400 31.700 -0.227 0.000 0.791 55 H N -1.818 117.001 119.070 -0.418 0.000 2.387 55 H HA -0.086 4.461 4.556 -0.016 0.000 0.299 55 H C 1.826 176.733 175.328 -0.702 0.000 1.090 55 H CA 0.946 56.501 56.048 -0.822 0.000 1.332 55 H CB -0.383 28.536 29.762 -1.404 0.000 1.386 55 H HN 0.021 nan 8.280 nan 0.000 0.516 56 I N 0.899 121.323 120.570 -0.243 0.000 2.286 56 I HA -0.197 3.964 4.170 -0.015 0.000 0.245 56 I C 2.019 178.127 176.117 -0.016 0.000 1.104 56 I CA 1.338 62.609 61.300 -0.048 0.000 1.397 56 I CB -0.734 37.267 38.000 0.002 0.000 1.072 56 I HN 0.244 nan 8.210 nan 0.000 0.417 57 K N 0.698 121.061 120.400 -0.061 0.000 2.057 57 K HA -0.134 4.177 4.320 -0.015 0.000 0.207 57 K C 2.173 178.756 176.600 -0.028 0.000 1.049 57 K CA 1.570 57.834 56.287 -0.038 0.000 0.931 57 K CB -0.147 32.319 32.500 -0.055 0.000 0.714 57 K HN 0.274 nan 8.250 nan 0.000 0.440 58 A N 1.012 123.792 122.820 -0.067 0.000 1.858 58 A HA -0.233 4.078 4.320 -0.015 0.000 0.216 58 A C 1.998 179.618 177.584 0.060 0.000 1.190 58 A CA 1.903 53.916 52.037 -0.040 0.000 0.617 58 A CB -0.860 18.061 19.000 -0.132 0.000 0.827 58 A HN 0.366 nan 8.150 nan 0.000 0.443 59 H N -0.288 118.795 119.070 0.022 0.000 2.387 59 H HA -0.013 4.533 4.556 -0.016 0.000 0.299 59 H C 2.166 177.573 175.328 0.131 0.000 1.090 59 H CA 1.619 57.765 56.048 0.163 0.000 1.332 59 H CB -0.646 29.325 29.762 0.349 0.000 1.386 59 H HN 0.359 nan 8.280 nan 0.000 0.516 60 G N 0.815 109.659 108.800 0.073 0.000 2.529 60 G HA2 -0.407 3.544 3.960 -0.015 0.000 0.219 60 G HA3 -0.407 3.544 3.960 -0.015 0.000 0.219 60 G C 1.667 176.562 174.900 -0.008 0.000 1.177 60 G CA 1.261 46.375 45.100 0.024 0.000 0.773 60 G HN 0.590 nan 8.290 nan 0.000 0.573 61 K N 0.455 120.857 120.400 0.004 0.000 2.217 61 K HA 0.057 4.367 4.320 -0.015 0.000 0.202 61 K C 2.279 178.882 176.600 0.005 0.000 1.051 61 K CA 1.258 57.553 56.287 0.014 0.000 0.952 61 K CB -0.176 32.334 32.500 0.016 0.000 0.736 61 K HN 0.254 nan 8.250 nan 0.000 0.453 62 K N 0.546 120.931 120.400 -0.025 0.000 2.116 62 K HA -0.010 4.301 4.320 -0.015 0.000 0.203 62 K C 1.964 178.524 176.600 -0.068 0.000 1.052 62 K CA 0.864 57.136 56.287 -0.025 0.000 0.952 62 K CB 0.193 32.701 32.500 0.013 0.000 0.729 62 K HN -0.028 nan 8.250 nan 0.000 0.446 63 V N 1.294 121.108 119.914 -0.166 0.000 2.323 63 V HA -0.223 3.887 4.120 -0.015 0.000 0.244 63 V C 2.218 178.292 176.094 -0.035 0.000 1.041 63 V CA 1.387 63.614 62.300 -0.121 0.000 1.025 63 V CB -0.244 31.490 31.823 -0.149 0.000 0.656 63 V HN 0.354 nan 8.190 nan 0.000 0.451 64 M N 0.391 119.996 119.600 0.008 0.000 2.358 64 M HA -0.057 4.413 4.480 -0.015 0.000 0.264 64 M C 2.236 178.595 176.300 0.100 0.000 1.064 64 M CA 1.708 57.061 55.300 0.088 0.000 1.093 64 M CB -1.530 31.159 32.600 0.150 0.000 1.401 64 M HN 0.473 nan 8.290 nan 0.000 0.440 65 G N 0.038 108.874 108.800 0.061 0.000 2.422 65 G HA2 -0.090 3.861 3.960 -0.015 0.000 0.218 65 G HA3 -0.090 3.861 3.960 -0.015 0.000 0.218 65 G C 1.555 176.465 174.900 0.017 0.000 1.140 65 G CA 0.919 46.056 45.100 0.062 0.000 0.775 65 G HN 0.550 nan 8.290 nan 0.000 0.545 66 G N 0.810 109.600 108.800 -0.016 0.000 2.448 66 G HA2 -0.062 3.889 3.960 -0.015 0.000 0.218 66 G HA3 -0.062 3.889 3.960 -0.015 0.000 0.218 66 G C 1.599 176.436 174.900 -0.106 0.000 1.135 66 G CA 0.544 45.612 45.100 -0.054 0.000 0.784 66 G HN 0.333 nan 8.290 nan 0.000 0.543 67 I N 1.642 122.141 120.570 -0.117 0.000 2.353 67 I HA -0.043 4.118 4.170 -0.015 0.000 0.248 67 I C 3.189 179.078 176.117 -0.380 0.000 1.119 67 I CA 1.129 62.300 61.300 -0.215 0.000 1.417 67 I CB -1.182 36.701 38.000 -0.194 0.000 1.078 67 I HN 0.239 nan 8.210 nan 0.000 0.421 68 A N 1.174 123.834 122.820 -0.267 0.000 1.902 68 A HA -0.223 4.087 4.320 -0.015 0.000 0.217 68 A C 2.337 179.821 177.584 -0.167 0.000 1.181 68 A CA 1.499 53.407 52.037 -0.215 0.000 0.623 68 A CB -0.926 18.208 19.000 0.224 0.000 0.818 68 A HN 0.370 nan 8.150 nan 0.000 0.443 69 L N -0.169 121.001 121.223 -0.088 0.000 2.012 69 L HA -0.118 4.213 4.340 -0.015 0.000 0.210 69 L C 2.697 179.524 176.870 -0.072 0.000 1.073 69 L CA 2.306 57.110 54.840 -0.060 0.000 0.748 69 L CB -0.793 41.242 42.059 -0.041 0.000 0.891 69 L HN 0.357 nan 8.230 nan 0.000 0.431 70 A N -1.074 121.693 122.820 -0.087 0.000 1.883 70 A HA -0.176 4.135 4.320 -0.015 0.000 0.217 70 A C 2.249 179.874 177.584 0.069 0.000 1.186 70 A CA 2.196 54.222 52.037 -0.019 0.000 0.624 70 A CB -1.222 17.731 19.000 -0.079 0.000 0.822 70 A HN 0.328 nan 8.150 nan 0.000 0.444 71 V N 1.024 120.884 119.914 -0.090 0.000 2.282 71 V HA -0.288 3.822 4.120 -0.015 0.000 0.249 71 V C 3.005 179.005 176.094 -0.157 0.000 1.057 71 V CA 2.563 64.681 62.300 -0.304 0.000 1.032 71 V CB -1.210 30.183 31.823 -0.718 0.000 0.645 71 V HN 0.835 nan 8.190 nan 0.000 0.447 72 S N -0.388 115.245 115.700 -0.111 0.000 2.423 72 S HA -0.134 4.327 4.470 -0.015 0.000 0.231 72 S C 1.582 176.166 174.600 -0.026 0.000 1.014 72 S CA 0.909 59.082 58.200 -0.044 0.000 0.965 72 S CB -0.244 62.946 63.200 -0.017 0.000 0.785 72 S HN 0.547 nan 8.310 nan 0.000 0.495 73 K N 0.851 121.239 120.400 -0.020 0.000 2.437 73 K HA 0.376 4.687 4.320 -0.015 0.000 0.205 73 K C 1.156 177.764 176.600 0.014 0.000 1.026 73 K CA -0.160 56.123 56.287 -0.006 0.000 1.153 73 K CB -0.282 32.210 32.500 -0.013 0.000 0.863 73 K HN 0.475 nan 8.250 nan 0.000 0.502 74 I N 1.429 122.017 120.570 0.031 0.000 2.953 74 I HA -0.247 3.914 4.170 -0.015 0.000 0.271 74 I C 0.664 176.805 176.117 0.041 0.000 1.286 74 I CA 1.300 62.645 61.300 0.075 0.000 1.449 74 I CB 0.221 38.241 38.000 0.033 0.000 1.086 74 I HN 0.113 nan 8.210 nan 0.000 0.483 75 D N 0.158 120.568 120.400 0.016 0.000 2.346 75 D HA -0.021 4.610 4.640 -0.015 0.000 0.206 75 D C 0.183 176.488 176.300 0.008 0.000 1.001 75 D CA 0.607 54.613 54.000 0.011 0.000 0.871 75 D CB 0.291 41.094 40.800 0.004 0.000 0.943 75 D HN 0.320 nan 8.370 nan 0.000 0.518 76 D N 0.320 120.723 120.400 0.005 0.000 2.752 76 D HA 0.085 4.716 4.640 -0.015 0.000 0.242 76 D C 1.064 177.357 176.300 -0.011 0.000 1.295 76 D CA -0.219 53.780 54.000 -0.002 0.000 0.846 76 D CB 0.051 40.850 40.800 -0.002 0.000 1.454 76 D HN -0.116 nan 8.370 nan 0.000 0.535 77 L N 1.340 122.552 121.223 -0.018 0.000 2.079 77 L HA -0.121 4.210 4.340 -0.015 0.000 0.210 77 L C 2.451 179.288 176.870 -0.055 0.000 1.081 77 L CA 1.100 55.913 54.840 -0.046 0.000 0.752 77 L CB -0.094 41.923 42.059 -0.071 0.000 0.896 77 L HN 0.278 nan 8.230 nan 0.000 0.433 78 K N -0.171 120.204 120.400 -0.041 0.000 1.985 78 K HA -0.184 4.127 4.320 -0.015 0.000 0.210 78 K C 1.991 178.576 176.600 -0.024 0.000 1.047 78 K CA 2.128 58.395 56.287 -0.035 0.000 0.932 78 K CB -0.143 32.344 32.500 -0.022 0.000 0.716 78 K HN 0.141 nan 8.250 nan 0.000 0.439 79 T N -0.025 114.520 114.554 -0.016 0.000 2.777 79 T HA -0.073 4.268 4.350 -0.015 0.000 0.266 79 T C 1.798 176.490 174.700 -0.012 0.000 1.040 79 T CA 1.275 63.370 62.100 -0.008 0.000 1.141 79 T CB -0.600 68.267 68.868 -0.003 0.000 0.868 79 T HN 0.559 nan 8.240 nan 0.000 0.444 80 G N 1.486 110.274 108.800 -0.019 0.000 2.440 80 G HA2 -0.112 3.839 3.960 -0.015 0.000 0.218 80 G HA3 -0.112 3.839 3.960 -0.015 0.000 0.218 80 G C 1.125 176.007 174.900 -0.030 0.000 1.154 80 G CA 0.487 45.573 45.100 -0.022 0.000 0.767 80 G HN 0.500 nan 8.290 nan 0.000 0.552 81 L N 0.474 121.669 121.223 -0.047 0.000 2.685 81 L HA 0.362 4.693 4.340 -0.015 0.000 0.233 81 L C 2.256 179.102 176.870 -0.039 0.000 1.173 81 L CA -0.326 54.477 54.840 -0.061 0.000 0.961 81 L CB 0.022 42.012 42.059 -0.115 0.000 1.217 81 L HN 0.238 nan 8.230 nan 0.000 0.478 82 M N 0.427 120.016 119.600 -0.018 0.000 2.073 82 M HA -0.249 4.222 4.480 -0.015 0.000 0.258 82 M C 1.950 178.256 176.300 0.009 0.000 1.070 82 M CA 2.045 57.345 55.300 -0.001 0.000 1.103 82 M CB 0.067 32.673 32.600 0.010 0.000 1.321 82 M HN 0.301 nan 8.290 nan 0.000 0.405 83 E N -0.002 120.208 120.200 0.015 0.000 2.153 83 E HA -0.219 4.122 4.350 -0.015 0.000 0.194 83 E C 1.894 178.515 176.600 0.035 0.000 0.988 83 E CA 1.201 57.618 56.400 0.028 0.000 0.811 83 E CB -0.209 29.508 29.700 0.029 0.000 0.746 83 E HN 0.431 nan 8.360 nan 0.000 0.466 84 L N 0.492 121.736 121.223 0.034 0.000 2.217 84 L HA -0.098 4.232 4.340 -0.015 0.000 0.211 84 L C 2.332 179.288 176.870 0.143 0.000 1.107 84 L CA 1.370 56.266 54.840 0.092 0.000 0.783 84 L CB -0.321 41.754 42.059 0.027 0.000 0.919 84 L HN -0.053 nan 8.230 nan 0.000 0.442 85 S N -0.864 114.855 115.700 0.031 0.000 2.371 85 S HA -0.163 4.298 4.470 -0.015 0.000 0.224 85 S C 1.846 176.389 174.600 -0.095 0.000 1.029 85 S CA 1.273 59.486 58.200 0.022 0.000 0.978 85 S CB -0.224 62.983 63.200 0.011 0.000 0.833 85 S HN 0.600 nan 8.310 nan 0.000 0.466 86 E N 0.348 120.469 120.200 -0.132 0.000 2.150 86 E HA -0.126 4.215 4.350 -0.015 0.000 0.193 86 E C 2.314 178.764 176.600 -0.250 0.000 0.985 86 E CA 0.724 56.935 56.400 -0.314 0.000 0.814 86 E CB -0.140 29.580 29.700 0.033 0.000 0.752 86 E HN 0.539 nan 8.360 nan 0.000 0.466 87 Q N 0.044 119.794 119.800 -0.083 0.000 2.119 87 Q HA -0.165 4.166 4.340 -0.015 0.000 0.201 87 Q C 1.601 177.475 176.000 -0.209 0.000 0.972 87 Q CA 1.394 57.141 55.803 -0.093 0.000 0.847 87 Q CB 0.058 28.767 28.738 -0.047 0.000 0.903 87 Q HN 0.453 nan 8.270 nan 0.000 0.433 88 H N -0.590 118.391 119.070 -0.149 0.000 2.403 88 H HA 0.044 4.593 4.556 -0.012 0.000 0.298 88 H C 1.816 176.875 175.328 -0.449 0.000 1.059 88 H CA 1.316 57.289 56.048 -0.124 0.000 1.363 88 H CB 0.019 29.863 29.762 0.137 0.000 1.410 88 H HN 0.328 nan 8.280 nan 0.000 0.528 89 A N 0.416 122.788 122.820 -0.747 0.000 1.832 89 A HA -0.162 4.149 4.320 -0.015 0.000 0.214 89 A C 1.617 178.793 177.584 -0.680 0.000 1.200 89 A CA 1.643 52.896 52.037 -1.307 0.000 0.610 89 A CB -0.817 17.319 19.000 -1.439 0.000 0.842 89 A HN 0.437 nan 8.150 nan 0.000 0.444 90 Y N -0.787 119.364 120.300 -0.248 0.000 2.448 90 Y HA 0.194 4.735 4.550 -0.014 0.000 0.289 90 Y C 2.186 178.008 175.900 -0.129 0.000 1.114 90 Y CA 0.845 58.852 58.100 -0.156 0.000 1.235 90 Y CB -0.169 38.228 38.460 -0.105 0.000 1.045 90 Y HN 0.258 nan 8.280 nan 0.000 0.554 91 K N 0.519 120.898 120.400 -0.034 0.000 2.172 91 K HA 0.112 4.423 4.320 -0.015 0.000 0.203 91 K C 1.553 178.090 176.600 -0.105 0.000 1.040 91 K CA 0.638 56.892 56.287 -0.055 0.000 0.974 91 K CB -0.127 32.337 32.500 -0.059 0.000 0.857 91 K HN 0.293 nan 8.250 nan 0.000 0.464 92 L N 0.769 121.896 121.223 -0.159 0.000 2.307 92 L HA 0.128 4.459 4.340 -0.015 0.000 0.211 92 L C 0.301 177.123 176.870 -0.080 0.000 1.099 92 L CA 0.052 54.798 54.840 -0.156 0.000 0.816 92 L CB -0.051 41.859 42.059 -0.249 0.000 0.952 92 L HN 0.114 nan 8.230 nan 0.000 0.455 93 R N 0.225 120.661 120.500 -0.105 0.000 3.333 93 R HA -0.130 4.201 4.340 -0.015 0.000 0.256 93 R C -0.692 175.668 176.300 0.101 0.000 1.010 93 R CA 0.182 56.266 56.100 -0.027 0.000 0.680 93 R CB -2.702 27.609 30.300 0.018 0.000 1.102 93 R HN 0.149 nan 8.270 nan 0.000 0.440 94 V N 1.141 121.079 119.914 0.039 0.000 2.498 94 V HA 0.075 4.186 4.120 -0.015 0.000 0.279 94 V C 1.033 177.106 176.094 -0.036 0.000 1.048 94 V CA -0.577 61.610 62.300 -0.189 0.000 0.967 94 V CB 1.664 33.282 31.823 -0.341 0.000 0.988 94 V HN 0.130 nan 8.190 nan 0.000 0.473 95 D N 7.134 127.471 120.400 -0.106 0.000 2.358 95 D HA 0.139 4.770 4.640 -0.015 0.000 0.258 95 D C -1.476 174.508 176.300 -0.526 0.000 1.223 95 D CA -1.906 52.003 54.000 -0.153 0.000 0.886 95 D CB 1.872 42.669 40.800 -0.005 0.000 1.120 95 D HN 0.223 nan 8.370 nan 0.000 0.482 96 P HA -0.157 nan 4.420 nan 0.000 0.220 96 P C 0.986 177.892 177.300 -0.657 0.000 1.144 96 P CA 1.233 63.725 63.100 -1.013 0.000 0.800 96 P CB 0.097 31.427 31.700 -0.618 0.000 0.772 97 A N -0.059 122.531 122.820 -0.384 0.000 1.940 97 A HA -0.274 4.037 4.320 -0.015 0.000 0.219 97 A C 2.039 179.487 177.584 -0.226 0.000 1.176 97 A CA 2.201 54.104 52.037 -0.223 0.000 0.631 97 A CB -1.774 17.146 19.000 -0.134 0.000 0.814 97 A HN 0.247 nan 8.150 nan 0.000 0.446 98 N N -0.940 117.573 118.700 -0.312 0.000 2.223 98 N HA -0.098 4.633 4.740 -0.015 0.000 0.185 98 N C 1.180 176.631 175.510 -0.099 0.000 1.016 98 N CA 1.386 54.314 53.050 -0.204 0.000 0.863 98 N CB -0.327 38.027 38.487 -0.222 0.000 0.983 98 N HN 0.451 nan 8.380 nan 0.000 0.429 99 F N 1.615 121.501 119.950 -0.106 0.000 2.161 99 F HA -0.148 4.361 4.527 -0.029 0.000 0.300 99 F C 1.926 177.672 175.800 -0.091 0.000 1.089 99 F CA 0.948 58.882 58.000 -0.110 0.000 1.282 99 F CB -0.637 38.273 39.000 -0.150 0.000 1.010 99 F HN 0.055 nan 8.300 nan 0.000 0.485 100 K N 0.201 120.650 120.400 0.082 0.000 2.097 100 K HA -0.089 4.222 4.320 -0.015 0.000 0.205 100 K C 2.106 178.696 176.600 -0.015 0.000 1.050 100 K CA 1.535 57.838 56.287 0.026 0.000 0.938 100 K CB -0.463 32.031 32.500 -0.010 0.000 0.718 100 K HN 0.231 nan 8.250 nan 0.000 0.442 101 I N 1.257 121.764 120.570 -0.103 0.000 2.127 101 I HA -0.290 3.871 4.170 -0.015 0.000 0.241 101 I C 2.439 178.482 176.117 -0.125 0.000 1.075 101 I CA 0.906 62.039 61.300 -0.279 0.000 1.334 101 I CB -0.274 37.450 38.000 -0.460 0.000 1.040 101 I HN 0.082 nan 8.210 nan 0.000 0.405 102 L N 1.079 122.292 121.223 -0.017 0.000 2.017 102 L HA -0.244 4.087 4.340 -0.015 0.000 0.208 102 L C 2.068 178.967 176.870 0.049 0.000 1.073 102 L CA 2.031 56.902 54.840 0.052 0.000 0.745 102 L CB -0.955 41.172 42.059 0.114 0.000 0.894 102 L HN 0.240 nan 8.230 nan 0.000 0.432 103 N N -1.647 117.084 118.700 0.052 0.000 2.091 103 N HA -0.329 4.402 4.740 -0.015 0.000 0.193 103 N C 1.891 177.443 175.510 0.070 0.000 1.021 103 N CA 1.453 54.532 53.050 0.048 0.000 0.862 103 N CB -0.381 38.135 38.487 0.048 0.000 1.018 103 N HN 0.551 nan 8.380 nan 0.000 0.429 104 H N 0.521 119.604 119.070 0.023 0.000 2.387 104 H HA 0.008 4.554 4.556 -0.016 0.000 0.299 104 H C 1.982 177.349 175.328 0.065 0.000 1.090 104 H CA 1.402 57.483 56.048 0.055 0.000 1.332 104 H CB -0.336 29.457 29.762 0.051 0.000 1.386 104 H HN 0.217 nan 8.280 nan 0.000 0.516 105 C N -0.193 119.053 119.300 -0.091 0.000 2.457 105 C HA 0.007 4.458 4.460 -0.015 0.000 0.278 105 C C 2.880 177.821 174.990 -0.083 0.000 1.309 105 C CA 0.701 59.678 59.018 -0.069 0.000 1.735 105 C CB -0.917 26.865 27.740 0.071 0.000 1.992 105 C HN 0.611 nan 8.230 nan 0.000 0.493 106 I N 0.658 121.198 120.570 -0.050 0.000 2.226 106 I HA -0.212 3.949 4.170 -0.015 0.000 0.245 106 I C 2.328 178.369 176.117 -0.127 0.000 1.100 106 I CA 1.581 62.855 61.300 -0.044 0.000 1.374 106 I CB -0.375 37.627 38.000 0.002 0.000 1.057 106 I HN 0.326 nan 8.210 nan 0.000 0.413 107 L N -0.258 120.868 121.223 -0.160 0.000 2.093 107 L HA -0.173 4.158 4.340 -0.015 0.000 0.208 107 L C 2.553 179.223 176.870 -0.332 0.000 1.085 107 L CA 0.853 55.525 54.840 -0.279 0.000 0.755 107 L CB -0.586 41.413 42.059 -0.100 0.000 0.904 107 L HN 0.075 nan 8.230 nan 0.000 0.435 108 V N -0.685 119.076 119.914 -0.255 0.000 2.407 108 V HA -0.223 3.888 4.120 -0.015 0.000 0.248 108 V C 2.378 178.389 176.094 -0.138 0.000 1.055 108 V CA 1.335 63.527 62.300 -0.180 0.000 1.049 108 V CB -0.038 31.665 31.823 -0.201 0.000 0.662 108 V HN 0.186 nan 8.190 nan 0.000 0.455 109 V N -0.211 119.624 119.914 -0.131 0.000 2.244 109 V HA -0.230 3.881 4.120 -0.015 0.000 0.244 109 V C 2.187 178.227 176.094 -0.089 0.000 1.042 109 V CA 2.168 64.419 62.300 -0.082 0.000 1.006 109 V CB -0.455 31.346 31.823 -0.037 0.000 0.641 109 V HN 0.406 nan 8.190 nan 0.000 0.446 110 I N 0.160 120.649 120.570 -0.135 0.000 2.194 110 I HA -0.313 3.848 4.170 -0.015 0.000 0.246 110 I C 2.746 178.754 176.117 -0.182 0.000 1.093 110 I CA 2.020 63.254 61.300 -0.110 0.000 1.355 110 I CB -0.450 37.306 38.000 -0.406 0.000 1.046 110 I HN 0.329 nan 8.210 nan 0.000 0.413 111 S N 0.098 115.575 115.700 -0.372 0.000 2.368 111 S HA -0.204 4.257 4.470 -0.015 0.000 0.225 111 S C 2.134 176.723 174.600 -0.017 0.000 1.030 111 S CA 2.221 60.348 58.200 -0.122 0.000 0.999 111 S CB -0.444 62.760 63.200 0.007 0.000 0.844 111 S HN 0.659 nan 8.310 nan 0.000 0.459 112 T N -0.782 113.736 114.554 -0.060 0.000 2.951 112 T HA 0.120 4.460 4.350 -0.015 0.000 0.268 112 T C 1.788 176.408 174.700 -0.134 0.000 1.073 112 T CA 0.869 62.931 62.100 -0.063 0.000 1.134 112 T CB -0.240 68.592 68.868 -0.060 0.000 0.884 112 T HN 0.360 nan 8.240 nan 0.000 0.479 113 M N -0.278 119.195 119.600 -0.211 0.000 2.357 113 M HA 0.305 4.776 4.480 -0.015 0.000 0.266 113 M C -0.020 175.781 176.300 -0.832 0.000 1.095 113 M CA 0.932 55.898 55.300 -0.557 0.000 1.156 113 M CB 0.358 32.530 32.600 -0.712 0.000 1.365 113 M HN 0.199 nan 8.290 nan 0.000 0.447 114 F N -0.331 119.594 119.950 -0.041 0.000 2.577 114 F HA 0.314 4.832 4.527 -0.015 0.000 0.342 114 F C -1.801 174.029 175.800 0.051 0.000 1.479 114 F CA -2.082 55.914 58.000 -0.006 0.000 1.110 114 F CB -0.277 38.709 39.000 -0.024 0.000 1.306 114 F HN -0.088 nan 8.300 nan 0.000 0.554 115 P HA -0.207 nan 4.420 nan 0.000 0.216 115 P C 1.247 178.646 177.300 0.165 0.000 1.150 115 P CA 1.673 64.861 63.100 0.147 0.000 0.843 115 P CB 0.374 32.118 31.700 0.072 0.000 0.787 116 K N -0.598 119.886 120.400 0.141 0.000 2.228 116 K HA -0.066 4.245 4.320 -0.015 0.000 0.202 116 K C 1.965 178.643 176.600 0.130 0.000 1.051 116 K CA 0.986 57.342 56.287 0.114 0.000 0.960 116 K CB -0.055 32.494 32.500 0.082 0.000 0.743 116 K HN 0.090 nan 8.250 nan 0.000 0.458 117 E N 0.012 120.320 120.200 0.180 0.000 2.170 117 E HA -0.063 4.278 4.350 -0.015 0.000 0.191 117 E C 0.187 176.918 176.600 0.217 0.000 0.981 117 E CA 0.403 56.900 56.400 0.162 0.000 0.830 117 E CB 0.013 29.792 29.700 0.131 0.000 0.775 117 E HN 0.067 nan 8.360 nan 0.000 0.470 118 F N 3.001 122.998 119.950 0.078 0.000 2.666 118 F HA 0.100 4.617 4.527 -0.018 0.000 0.362 118 F C 0.313 176.158 175.800 0.075 0.000 1.190 118 F CA -0.634 57.404 58.000 0.064 0.000 1.328 118 F CB -0.960 38.075 39.000 0.059 0.000 1.682 118 F HN -0.195 nan 8.300 nan 0.000 0.623 119 T N 0.903 115.432 114.554 -0.042 0.000 2.813 119 T HA 0.195 4.536 4.350 -0.015 0.000 0.297 119 T C -1.526 173.054 174.700 -0.200 0.000 1.036 119 T CA -1.491 60.556 62.100 -0.088 0.000 1.044 119 T CB 1.143 69.997 68.868 -0.024 0.000 0.993 119 T HN 0.128 nan 8.240 nan 0.000 0.535 120 P HA -0.081 nan 4.420 nan 0.000 0.217 120 P C 1.077 178.312 177.300 -0.108 0.000 1.148 120 P CA 1.068 64.090 63.100 -0.129 0.000 0.828 120 P CB 0.021 31.668 31.700 -0.087 0.000 0.783 121 E N -0.514 119.643 120.200 -0.073 0.000 2.152 121 E HA -0.032 4.309 4.350 -0.015 0.000 0.192 121 E C 2.119 178.705 176.600 -0.023 0.000 0.983 121 E CA 1.225 57.600 56.400 -0.041 0.000 0.818 121 E CB -1.105 28.581 29.700 -0.023 0.000 0.758 121 E HN 0.171 nan 8.360 nan 0.000 0.467 122 A N 0.166 122.961 122.820 -0.040 0.000 1.929 122 A HA -0.180 4.131 4.320 -0.015 0.000 0.216 122 A C 2.009 179.623 177.584 0.050 0.000 1.176 122 A CA 1.628 53.675 52.037 0.018 0.000 0.628 122 A CB -0.738 18.299 19.000 0.061 0.000 0.816 122 A HN 0.433 nan 8.150 nan 0.000 0.444 123 H N 0.071 118.966 119.070 -0.291 0.000 2.267 123 H HA -0.152 4.394 4.556 -0.017 0.000 0.297 123 H C 2.009 177.316 175.328 -0.036 0.000 1.080 123 H CA 1.988 57.858 56.048 -0.295 0.000 1.278 123 H CB 0.048 29.431 29.762 -0.632 0.000 1.365 123 H HN 0.229 nan 8.280 nan 0.000 0.489 124 V N -0.022 119.926 119.914 0.058 0.000 2.324 124 V HA -0.288 3.823 4.120 -0.015 0.000 0.250 124 V C 2.461 178.613 176.094 0.097 0.000 1.060 124 V CA 2.068 64.390 62.300 0.037 0.000 1.042 124 V CB -0.891 30.923 31.823 -0.016 0.000 0.650 124 V HN 0.387 nan 8.190 nan 0.000 0.450 125 S N 0.147 115.904 115.700 0.095 0.000 2.387 125 S HA -0.041 4.420 4.470 -0.015 0.000 0.226 125 S C 1.825 176.527 174.600 0.169 0.000 1.026 125 S CA 1.448 59.709 58.200 0.102 0.000 0.972 125 S CB -0.334 62.901 63.200 0.058 0.000 0.814 125 S HN 0.463 nan 8.310 nan 0.000 0.477 126 L N 2.107 123.458 121.223 0.214 0.000 2.109 126 L HA -0.039 4.292 4.340 -0.015 0.000 0.207 126 L C 1.846 178.900 176.870 0.306 0.000 1.086 126 L CA 1.705 56.721 54.840 0.293 0.000 0.760 126 L CB -0.691 41.562 42.059 0.322 0.000 0.910 126 L HN 0.138 nan 8.230 nan 0.000 0.437 127 D N -0.509 120.062 120.400 0.286 0.000 2.092 127 D HA -0.233 4.398 4.640 -0.015 0.000 0.193 127 D C 2.108 178.500 176.300 0.153 0.000 0.994 127 D CA 1.647 55.787 54.000 0.233 0.000 0.828 127 D CB 0.060 41.017 40.800 0.262 0.000 0.963 127 D HN 0.293 nan 8.370 nan 0.000 0.450 128 K N -0.766 119.718 120.400 0.141 0.000 2.063 128 K HA -0.161 4.150 4.320 -0.015 0.000 0.208 128 K C 2.173 178.839 176.600 0.110 0.000 1.048 128 K CA 1.115 57.462 56.287 0.101 0.000 0.928 128 K CB -0.432 32.123 32.500 0.090 0.000 0.713 128 K HN 0.219 nan 8.250 nan 0.000 0.442 129 F N 1.998 121.953 119.950 0.008 0.000 2.075 129 F HA -0.163 4.358 4.527 -0.009 0.000 0.297 129 F C 1.808 177.583 175.800 -0.041 0.000 1.113 129 F CA 1.379 59.365 58.000 -0.024 0.000 1.218 129 F CB -0.346 38.638 39.000 -0.026 0.000 0.984 129 F HN -0.128 nan 8.300 nan 0.000 0.472 130 L N -0.468 120.661 121.223 -0.156 0.000 2.131 130 L HA -0.202 4.129 4.340 -0.015 0.000 0.210 130 L C 2.497 179.230 176.870 -0.228 0.000 1.092 130 L CA 1.274 55.939 54.840 -0.292 0.000 0.759 130 L CB -0.883 41.138 42.059 -0.063 0.000 0.903 130 L HN 0.112 nan 8.230 nan 0.000 0.435 131 S N 0.064 115.698 115.700 -0.110 0.000 2.382 131 S HA -0.125 4.336 4.470 -0.015 0.000 0.228 131 S C 2.041 176.559 174.600 -0.137 0.000 1.027 131 S CA 1.205 59.355 58.200 -0.083 0.000 0.991 131 S CB -0.496 62.689 63.200 -0.025 0.000 0.823 131 S HN 0.622 nan 8.310 nan 0.000 0.469 132 G N 1.011 109.702 108.800 -0.182 0.000 2.408 132 G HA2 -0.121 3.829 3.960 -0.015 0.000 0.217 132 G HA3 -0.121 3.829 3.960 -0.015 0.000 0.217 132 G C 1.409 176.137 174.900 -0.287 0.000 1.150 132 G CA 0.813 45.796 45.100 -0.195 0.000 0.776 132 G HN 0.429 nan 8.290 nan 0.000 0.542 133 V N 1.394 121.039 119.914 -0.449 0.000 2.323 133 V HA -0.052 4.059 4.120 -0.015 0.000 0.244 133 V C 3.309 179.155 176.094 -0.412 0.000 1.041 133 V CA 1.820 63.829 62.300 -0.485 0.000 1.025 133 V CB -0.730 30.701 31.823 -0.655 0.000 0.656 133 V HN 0.449 nan 8.190 nan 0.000 0.451 134 A N -0.188 122.422 122.820 -0.351 0.000 1.917 134 A HA -0.248 4.062 4.320 -0.015 0.000 0.219 134 A C 2.182 179.662 177.584 -0.173 0.000 1.182 134 A CA 2.313 54.182 52.037 -0.279 0.000 0.633 134 A CB -0.603 18.363 19.000 -0.057 0.000 0.819 134 A HN 0.460 nan 8.150 nan 0.000 0.448 135 L N -0.700 120.437 121.223 -0.143 0.000 2.093 135 L HA 0.008 4.339 4.340 -0.015 0.000 0.208 135 L C 2.717 179.523 176.870 -0.105 0.000 1.085 135 L CA 1.887 56.669 54.840 -0.097 0.000 0.755 135 L CB -0.542 41.469 42.059 -0.079 0.000 0.904 135 L HN 0.346 nan 8.230 nan 0.000 0.435 136 A N -0.592 122.138 122.820 -0.150 0.000 1.873 136 A HA -0.163 4.148 4.320 -0.015 0.000 0.215 136 A C 2.248 179.749 177.584 -0.138 0.000 1.186 136 A CA 1.823 53.779 52.037 -0.134 0.000 0.616 136 A CB -0.909 17.993 19.000 -0.164 0.000 0.823 136 A HN 0.442 nan 8.150 nan 0.000 0.442 137 L N -0.888 120.184 121.223 -0.252 0.000 2.127 137 L HA -0.194 4.137 4.340 -0.015 0.000 0.211 137 L C 2.762 179.633 176.870 0.002 0.000 1.089 137 L CA 1.021 55.692 54.840 -0.282 0.000 0.757 137 L CB -0.332 41.244 42.059 -0.806 0.000 0.899 137 L HN 0.469 nan 8.230 nan 0.000 0.434 138 A N -1.133 121.685 122.820 -0.003 0.000 2.251 138 A HA -0.097 4.213 4.320 -0.015 0.000 0.209 138 A C 1.940 179.570 177.584 0.076 0.000 1.187 138 A CA 0.521 52.538 52.037 -0.032 0.000 0.823 138 A CB -0.135 18.774 19.000 -0.151 0.000 0.846 138 A HN 0.296 nan 8.150 nan 0.000 0.486 139 E N 1.080 121.317 120.200 0.062 0.000 2.086 139 E HA -0.192 4.149 4.350 -0.015 0.000 0.200 139 E C 1.718 178.380 176.600 0.104 0.000 1.012 139 E CA 1.511 57.947 56.400 0.060 0.000 0.812 139 E CB -0.066 29.650 29.700 0.026 0.000 0.743 139 E HN 0.455 nan 8.360 nan 0.000 0.453 140 R N -0.500 120.072 120.500 0.121 0.000 2.317 140 R HA 0.020 4.351 4.340 -0.015 0.000 0.208 140 R C 1.403 177.745 176.300 0.070 0.000 0.914 140 R CA 0.139 56.281 56.100 0.070 0.000 1.060 140 R CB -0.178 30.087 30.300 -0.057 0.000 1.015 140 R HN 0.327 nan 8.270 nan 0.000 0.498 141 Y N 1.577 121.845 120.300 -0.053 0.000 2.163 141 Y HA -0.117 4.432 4.550 -0.001 0.000 0.288 141 Y C 1.567 177.497 175.900 0.051 0.000 1.136 141 Y CA 1.163 59.245 58.100 -0.032 0.000 1.147 141 Y CB 0.146 38.596 38.460 -0.017 0.000 0.987 141 Y HN 0.070 nan 8.280 nan 0.000 0.509 142 R N 0.000 120.629 120.500 0.215 0.000 2.786 142 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 142 R CA 0.000 56.188 56.100 0.146 0.000 0.921 142 R CB 0.000 30.374 30.300 0.124 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535