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 3hdf_1_A DATA FIRST_RESID 32 DATA SEQUENCE DGLEGVSYIP YKDIVGVWTV cHGHTGKDIM LGKTYTKAEc KALLNKDLAT DATA SEQUENCE VARQINPYIK VDIPETMRGA LYSFVYNVGA GNFRTSTLLR KINQGDIKGA DATA SEQUENCE cDQLRRWTYA GGKQWKGLMT RREIEREIcL WGQ 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.280 176.300 -0.033 0.000 2.045 32 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 32 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 33 G N 0.487 109.239 108.800 -0.080 0.000 2.491 33 G HA2 0.506 4.466 3.960 -0.000 0.000 0.238 33 G HA3 0.506 4.466 3.960 -0.000 0.000 0.238 33 G C 0.619 175.622 174.900 0.172 0.000 1.277 33 G CA -0.220 44.868 45.100 -0.019 0.000 0.851 33 G HN 0.846 nan 8.290 nan 0.000 0.573 34 L N 0.730 122.137 121.223 0.306 0.000 2.439 34 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 34 L C 1.263 178.236 176.870 0.171 0.000 1.179 34 L CA -0.545 54.422 54.840 0.213 0.000 0.828 34 L CB 0.143 42.337 42.059 0.225 0.000 1.106 34 L HN 0.757 nan 8.230 nan 0.000 0.467 35 E N 1.457 121.728 120.200 0.119 0.000 2.465 35 E HA 0.348 4.698 4.350 -0.000 0.000 0.260 35 E C 1.181 177.823 176.600 0.071 0.000 0.980 35 E CA 0.309 56.761 56.400 0.087 0.000 0.927 35 E CB 0.210 29.952 29.700 0.071 0.000 0.934 35 E HN 0.959 nan 8.360 nan 0.000 0.459 36 G N 0.686 109.511 108.800 0.043 0.000 2.162 36 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 36 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 36 G C 0.422 175.300 174.900 -0.037 0.000 0.976 36 G CA 0.294 45.401 45.100 0.010 0.000 0.655 36 G HN 1.387 nan 8.290 nan 0.000 0.533 37 V N 1.384 121.252 119.914 -0.077 0.000 2.394 37 V HA 0.599 4.719 4.120 -0.000 0.000 0.282 37 V C 0.589 176.475 176.094 -0.347 0.000 1.031 37 V CA -0.257 61.865 62.300 -0.296 0.000 0.881 37 V CB 1.745 33.252 31.823 -0.527 0.000 0.982 37 V HN 0.305 nan 8.190 nan 0.000 0.451 38 S N 3.994 119.523 115.700 -0.285 0.000 2.465 38 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 38 S C 0.150 174.597 174.600 -0.256 0.000 1.201 38 S CA -0.296 57.821 58.200 -0.139 0.000 1.053 38 S CB 0.375 63.597 63.200 0.037 0.000 0.953 38 S HN 0.654 nan 8.310 nan 0.000 0.488 39 Y N 1.467 121.812 120.300 0.075 0.000 2.466 39 Y HA 0.378 4.928 4.550 -0.000 0.000 0.272 39 Y C 0.431 176.449 175.900 0.196 0.000 1.169 39 Y CA -0.020 58.145 58.100 0.109 0.000 1.285 39 Y CB 0.083 38.604 38.460 0.102 0.000 1.078 39 Y HN 0.469 nan 8.280 nan 0.000 0.523 40 I N 1.310 122.049 120.570 0.282 0.000 2.433 40 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 40 I C -2.501 173.788 176.117 0.287 0.000 1.001 40 I CA -2.555 58.913 61.300 0.279 0.000 1.119 40 I CB 1.848 39.983 38.000 0.225 0.000 1.289 40 I HN -0.252 nan 8.210 nan 0.000 0.438 41 P HA 0.061 nan 4.420 nan 0.000 0.267 41 P C -1.531 176.073 177.300 0.506 0.000 1.200 41 P CA 0.344 63.601 63.100 0.262 0.000 0.772 41 P CB 0.209 31.986 31.700 0.128 0.000 0.855 42 Y N -1.198 119.334 120.300 0.387 0.000 2.581 42 Y HA 0.609 5.159 4.550 0.000 0.000 0.345 42 Y C -0.587 175.298 175.900 -0.025 0.000 1.036 42 Y CA -1.578 56.661 58.100 0.231 0.000 1.042 42 Y CB 1.419 39.927 38.460 0.080 0.000 1.289 42 Y HN 0.045 nan 8.280 nan 0.000 0.471 43 K N 2.822 123.033 120.400 -0.315 0.000 2.227 43 K HA 0.156 4.476 4.320 -0.000 0.000 0.280 43 K C -0.676 175.847 176.600 -0.128 0.000 1.041 43 K CA -0.677 55.287 56.287 -0.539 0.000 0.905 43 K CB 0.732 32.784 32.500 -0.747 0.000 1.068 43 K HN 0.847 nan 8.250 nan 0.000 0.470 44 D N 2.022 122.325 120.400 -0.162 0.000 2.398 44 D HA -0.061 4.579 4.640 -0.000 0.000 0.264 44 D C 1.056 177.326 176.300 -0.051 0.000 1.263 44 D CA -0.445 53.557 54.000 0.002 0.000 1.037 44 D CB 0.458 41.244 40.800 -0.024 0.000 1.101 44 D HN 0.283 nan 8.370 nan 0.000 0.551 45 I N -0.078 120.476 120.570 -0.025 0.000 2.286 45 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 45 I C 1.831 177.911 176.117 -0.062 0.000 1.115 45 I CA 1.313 62.589 61.300 -0.039 0.000 1.392 45 I CB -0.269 37.716 38.000 -0.024 0.000 1.065 45 I HN 0.459 nan 8.210 nan 0.000 0.418 46 V N -1.200 118.672 119.914 -0.070 0.000 3.620 46 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 46 V C 1.434 177.465 176.094 -0.104 0.000 1.288 46 V CA 0.454 62.709 62.300 -0.075 0.000 1.178 46 V CB -0.903 30.880 31.823 -0.066 0.000 0.986 46 V HN 0.616 nan 8.190 nan 0.000 0.431 47 G N -0.324 108.389 108.800 -0.144 0.000 2.157 47 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.239 47 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.239 47 G C 0.027 174.753 174.900 -0.289 0.000 0.982 47 G CA -0.031 44.943 45.100 -0.211 0.000 0.650 47 G HN 0.840 nan 8.290 nan 0.000 0.527 48 V N 0.646 120.418 119.914 -0.237 0.000 2.498 48 V HA 0.504 4.624 4.120 -0.000 0.000 0.279 48 V C 0.748 176.684 176.094 -0.265 0.000 1.048 48 V CA -0.687 61.492 62.300 -0.201 0.000 0.967 48 V CB 0.747 32.490 31.823 -0.132 0.000 0.988 48 V HN 0.288 nan 8.190 nan 0.000 0.473 49 W N 3.332 124.538 121.300 -0.156 0.000 2.251 49 W HA 0.421 5.082 4.660 0.001 0.000 0.327 49 W C 0.564 176.900 176.519 -0.305 0.000 1.361 49 W CA 0.260 57.479 57.345 -0.209 0.000 1.234 49 W CB 0.665 30.050 29.460 -0.125 0.000 1.212 49 W HN 0.510 nan 8.180 nan 0.000 0.557 50 T N 2.367 116.783 114.554 -0.231 0.000 2.900 50 T HA 0.631 4.981 4.350 -0.000 0.000 0.303 50 T C -1.385 173.074 174.700 -0.402 0.000 1.142 50 T CA -0.723 61.135 62.100 -0.403 0.000 1.007 50 T CB 2.057 70.537 68.868 -0.646 0.000 1.156 50 T HN 0.277 nan 8.240 nan 0.000 0.490 51 V N 0.991 120.789 119.914 -0.193 0.000 3.204 51 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 51 V C -0.111 175.884 176.094 -0.166 0.000 1.328 51 V CA -0.274 61.935 62.300 -0.152 0.000 1.035 51 V CB 1.232 32.878 31.823 -0.295 0.000 1.095 51 V HN 1.344 nan 8.190 nan 0.000 0.442 52 c N 2.196 120.635 118.600 -0.269 0.000 0.168 52 c HA -0.240 4.330 4.570 -0.000 0.000 0.017 52 c C 0.914 174.805 174.090 -0.333 0.000 0.171 52 c CA 1.161 57.245 56.329 -0.408 0.000 0.499 52 c CB -1.728 40.590 42.510 -0.321 0.000 3.212 52 c HN 1.143 nan 8.230 nan 0.000 1.118 53 H N 1.707 120.755 119.070 -0.037 0.000 2.768 53 H HA 0.413 4.969 4.556 -0.000 0.000 0.219 53 H C 1.215 176.618 175.328 0.125 0.000 1.898 53 H CA 1.202 57.273 56.048 0.039 0.000 1.313 53 H CB -0.613 29.175 29.762 0.043 0.000 1.701 53 H HN 1.288 nan 8.280 nan 0.000 0.534 54 G N 1.079 109.957 108.800 0.130 0.000 2.179 54 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 54 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 54 G C 0.037 174.997 174.900 0.100 0.000 1.010 54 G CA 0.285 45.434 45.100 0.083 0.000 0.736 54 G HN 0.700 nan 8.290 nan 0.000 0.513 55 H N 1.237 120.319 119.070 0.020 0.000 2.886 55 H HA 0.527 5.083 4.556 -0.000 0.000 0.329 55 H C 0.885 176.180 175.328 -0.054 0.000 1.044 55 H CA 1.188 57.236 56.048 0.001 0.000 1.456 55 H CB 0.642 30.367 29.762 -0.061 0.000 1.464 55 H HN 0.441 nan 8.280 nan 0.000 0.573 56 T N 1.968 116.145 114.554 -0.628 0.000 2.907 56 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 56 T C 0.011 174.350 174.700 -0.602 0.000 1.043 56 T CA -0.267 61.558 62.100 -0.457 0.000 1.003 56 T CB 1.918 70.642 68.868 -0.240 0.000 1.084 56 T HN 1.019 nan 8.240 nan 0.000 0.483 57 G N -0.608 108.027 108.800 -0.276 0.000 2.350 57 G HA2 0.455 4.415 3.960 -0.000 0.000 0.305 57 G HA3 0.455 4.415 3.960 -0.000 0.000 0.305 57 G C 0.095 174.983 174.900 -0.020 0.000 1.479 57 G CA 0.084 45.099 45.100 -0.143 0.000 0.949 57 G HN 0.948 nan 8.290 nan 0.000 0.651 58 K N -0.595 119.809 120.400 0.007 0.000 2.504 58 K HA 0.079 4.398 4.320 -0.000 0.000 0.195 58 K C 1.722 178.342 176.600 0.032 0.000 1.036 58 K CA 2.068 58.365 56.287 0.017 0.000 0.984 58 K CB -0.455 32.053 32.500 0.013 0.000 0.788 58 K HN 0.802 nan 8.250 nan 0.000 0.488 59 D N -0.554 119.893 120.400 0.078 0.000 2.349 59 D HA 0.016 4.656 4.640 -0.000 0.000 0.215 59 D C 0.519 176.887 176.300 0.115 0.000 1.016 59 D CA -0.244 53.814 54.000 0.097 0.000 0.870 59 D CB -0.451 40.427 40.800 0.129 0.000 0.917 59 D HN 0.532 nan 8.370 nan 0.000 0.524 60 I N 0.859 121.496 120.570 0.111 0.000 2.618 60 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 60 I C 0.573 176.713 176.117 0.039 0.000 1.146 60 I CA 0.099 61.469 61.300 0.117 0.000 1.425 60 I CB 0.536 38.563 38.000 0.045 0.000 1.383 60 I HN -0.258 nan 8.210 nan 0.000 0.562 61 M N 7.420 127.091 119.600 0.120 0.000 2.069 61 M HA 0.342 4.822 4.480 -0.000 0.000 0.349 61 M C -0.509 175.750 176.300 -0.068 0.000 1.194 61 M CA -0.393 54.898 55.300 -0.015 0.000 1.081 61 M CB 0.595 33.164 32.600 -0.051 0.000 1.500 61 M HN 0.373 nan 8.290 nan 0.000 0.438 62 L N 2.936 124.019 121.223 -0.233 0.000 2.490 62 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 62 L C 1.346 178.111 176.870 -0.176 0.000 1.201 62 L CA 0.527 55.145 54.840 -0.370 0.000 0.869 62 L CB 0.125 41.827 42.059 -0.596 0.000 1.123 62 L HN 1.096 nan 8.230 nan 0.000 0.484 63 G N 2.126 110.866 108.800 -0.100 0.000 2.225 63 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 63 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 63 G C 0.435 175.341 174.900 0.009 0.000 0.988 63 G CA 0.357 45.447 45.100 -0.016 0.000 0.625 63 G HN 0.649 nan 8.290 nan 0.000 0.527 64 K N 1.468 121.866 120.400 -0.003 0.000 2.401 64 K HA 0.417 4.737 4.320 -0.000 0.000 0.278 64 K C -0.286 176.337 176.600 0.039 0.000 1.018 64 K CA 0.379 56.628 56.287 -0.063 0.000 0.981 64 K CB 0.224 32.573 32.500 -0.252 0.000 0.933 64 K HN 0.053 nan 8.250 nan 0.000 0.477 65 T N 4.852 119.409 114.554 0.005 0.000 2.747 65 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 65 T C -0.686 174.056 174.700 0.069 0.000 0.952 65 T CA -0.190 61.972 62.100 0.103 0.000 0.983 65 T CB -0.228 68.678 68.868 0.064 0.000 0.930 65 T HN 0.343 nan 8.240 nan 0.000 0.494 66 Y N 2.431 122.804 120.300 0.123 0.000 2.336 66 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 66 Y C 1.844 177.832 175.900 0.148 0.000 1.211 66 Y CA -0.551 57.627 58.100 0.130 0.000 1.346 66 Y CB 0.635 39.183 38.460 0.147 0.000 1.271 66 Y HN 0.580 nan 8.280 nan 0.000 0.538 67 T N -1.094 113.579 114.554 0.198 0.000 2.849 67 T HA 0.229 4.579 4.350 -0.000 0.000 0.284 67 T C 0.941 175.763 174.700 0.204 0.000 1.004 67 T CA -0.868 61.294 62.100 0.103 0.000 1.021 67 T CB 1.153 70.046 68.868 0.042 0.000 1.013 67 T HN 0.678 nan 8.240 nan 0.000 0.527 68 K N 0.678 121.144 120.400 0.111 0.000 2.063 68 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 68 K C 2.622 179.336 176.600 0.189 0.000 1.048 68 K CA 1.429 57.847 56.287 0.219 0.000 0.928 68 K CB -0.688 31.884 32.500 0.119 0.000 0.713 68 K HN 0.729 nan 8.250 nan 0.000 0.442 69 A N 1.594 124.485 122.820 0.119 0.000 1.933 69 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 69 A C 1.883 179.531 177.584 0.107 0.000 1.175 69 A CA 1.588 53.682 52.037 0.094 0.000 0.628 69 A CB -0.359 18.675 19.000 0.057 0.000 0.814 69 A HN 0.324 nan 8.150 nan 0.000 0.444 70 E N -1.016 119.268 120.200 0.140 0.000 2.107 70 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 70 E C 2.009 178.711 176.600 0.171 0.000 0.982 70 E CA 1.071 57.572 56.400 0.169 0.000 0.809 70 E CB -0.325 29.519 29.700 0.239 0.000 0.756 70 E HN 0.667 nan 8.360 nan 0.000 0.459 71 c N 1.130 119.847 118.600 0.195 0.000 2.425 71 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 71 c C 2.382 176.562 174.090 0.150 0.000 1.280 71 c CA 0.674 57.069 56.329 0.109 0.000 1.744 71 c CB -0.525 42.033 42.510 0.081 0.000 1.989 71 c HN 0.362 nan 8.230 nan 0.000 0.491 72 K N 0.906 121.401 120.400 0.158 0.000 2.155 72 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 72 K C 2.228 178.846 176.600 0.029 0.000 1.052 72 K CA 1.287 57.635 56.287 0.102 0.000 0.948 72 K CB -0.242 32.312 32.500 0.090 0.000 0.728 72 K HN 0.468 nan 8.250 nan 0.000 0.448 73 A N 1.477 124.313 122.820 0.027 0.000 1.933 73 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 73 A C 2.078 179.625 177.584 -0.062 0.000 1.175 73 A CA 1.176 53.207 52.037 -0.010 0.000 0.628 73 A CB -0.565 18.439 19.000 0.007 0.000 0.814 73 A HN 0.148 nan 8.150 nan 0.000 0.444 74 L N -1.121 120.041 121.223 -0.102 0.000 2.093 74 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 74 L C 2.541 179.310 176.870 -0.168 0.000 1.085 74 L CA 1.063 55.748 54.840 -0.259 0.000 0.755 74 L CB -0.443 41.332 42.059 -0.473 0.000 0.904 74 L HN 0.478 nan 8.230 nan 0.000 0.435 75 L N 0.071 121.239 121.223 -0.092 0.000 2.056 75 L HA -0.203 4.136 4.340 -0.000 0.000 0.207 75 L C 2.271 179.032 176.870 -0.181 0.000 1.078 75 L CA 1.677 56.428 54.840 -0.149 0.000 0.749 75 L CB -0.914 41.061 42.059 -0.140 0.000 0.901 75 L HN 0.276 nan 8.230 nan 0.000 0.433 76 N N 0.098 118.729 118.700 -0.115 0.000 2.104 76 N HA -0.307 4.433 4.740 -0.000 0.000 0.190 76 N C 2.024 177.469 175.510 -0.109 0.000 1.024 76 N CA 1.886 54.877 53.050 -0.098 0.000 0.853 76 N CB -0.079 38.373 38.487 -0.057 0.000 1.008 76 N HN 0.484 nan 8.380 nan 0.000 0.424 77 K N 0.379 120.721 120.400 -0.097 0.000 2.057 77 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 77 K C 1.201 177.755 176.600 -0.077 0.000 1.049 77 K CA 1.621 57.865 56.287 -0.072 0.000 0.931 77 K CB -0.005 32.461 32.500 -0.055 0.000 0.714 77 K HN 0.124 nan 8.250 nan 0.000 0.440 78 D N 0.823 121.160 120.400 -0.104 0.000 2.144 78 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 78 D C 1.995 178.158 176.300 -0.229 0.000 0.978 78 D CA 0.906 54.828 54.000 -0.129 0.000 0.833 78 D CB -0.054 40.631 40.800 -0.192 0.000 0.961 78 D HN 0.245 nan 8.370 nan 0.000 0.470 79 L N 0.611 121.653 121.223 -0.303 0.000 2.141 79 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 79 L C 2.477 179.166 176.870 -0.303 0.000 1.094 79 L CA 0.815 55.487 54.840 -0.280 0.000 0.763 79 L CB -0.365 41.565 42.059 -0.215 0.000 0.908 79 L HN -0.035 nan 8.230 nan 0.000 0.437 80 A N -0.333 122.351 122.820 -0.226 0.000 1.972 80 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 80 A C 2.356 179.832 177.584 -0.181 0.000 1.169 80 A CA 2.171 54.081 52.037 -0.213 0.000 0.635 80 A CB -0.739 18.185 19.000 -0.126 0.000 0.810 80 A HN 0.355 nan 8.150 nan 0.000 0.446 81 T N -0.394 114.084 114.554 -0.126 0.000 2.777 81 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 81 T C 1.892 176.547 174.700 -0.076 0.000 1.040 81 T CA 1.474 63.530 62.100 -0.074 0.000 1.141 81 T CB -0.382 68.469 68.868 -0.029 0.000 0.868 81 T HN 0.157 nan 8.240 nan 0.000 0.444 82 V N 1.856 121.712 119.914 -0.096 0.000 2.287 82 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 82 V C 2.900 178.914 176.094 -0.133 0.000 1.053 82 V CA 1.823 64.085 62.300 -0.063 0.000 1.027 82 V CB -1.211 30.607 31.823 -0.010 0.000 0.646 82 V HN 0.533 nan 8.190 nan 0.000 0.447 83 A N 0.318 122.899 122.820 -0.399 0.000 1.933 83 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 83 A C 2.302 179.805 177.584 -0.135 0.000 1.175 83 A CA 2.134 53.871 52.037 -0.501 0.000 0.628 83 A CB -0.542 17.918 19.000 -0.900 0.000 0.814 83 A HN 0.509 nan 8.150 nan 0.000 0.444 84 R N -0.022 120.411 120.500 -0.111 0.000 2.096 84 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 84 R C 2.239 178.549 176.300 0.017 0.000 1.127 84 R CA 2.155 58.232 56.100 -0.038 0.000 0.968 84 R CB -0.514 29.763 30.300 -0.038 0.000 0.861 84 R HN 0.678 nan 8.270 nan 0.000 0.440 85 Q N 0.117 119.937 119.800 0.034 0.000 2.096 85 Q HA -0.054 4.286 4.340 -0.000 0.000 0.197 85 Q C 1.930 178.049 176.000 0.197 0.000 0.964 85 Q CA 1.811 57.672 55.803 0.097 0.000 0.838 85 Q CB -0.068 28.712 28.738 0.071 0.000 0.906 85 Q HN 0.667 nan 8.270 nan 0.000 0.444 86 I N -2.595 118.088 120.570 0.187 0.000 3.427 86 I HA 0.106 4.276 4.170 -0.000 0.000 0.288 86 I C 1.189 177.473 176.117 0.278 0.000 1.249 86 I CA 0.141 61.614 61.300 0.290 0.000 1.421 86 I CB -0.148 37.998 38.000 0.243 0.000 1.086 86 I HN -0.004 nan 8.210 nan 0.000 0.448 87 N N 2.579 121.390 118.700 0.185 0.000 2.094 87 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 87 N C -0.733 174.806 175.510 0.048 0.000 1.023 87 N CA 1.676 54.807 53.050 0.135 0.000 0.857 87 N CB -1.629 36.916 38.487 0.096 0.000 1.013 87 N HN 0.361 nan 8.380 nan 0.000 0.426 88 P HA -0.080 nan 4.420 nan 0.000 0.221 88 P C 0.487 177.573 177.300 -0.356 0.000 1.145 88 P CA 1.081 64.037 63.100 -0.239 0.000 0.795 88 P CB -0.114 31.345 31.700 -0.401 0.000 0.775 89 Y N -1.829 118.490 120.300 0.032 0.000 2.457 89 Y HA 0.237 4.787 4.550 0.000 0.000 0.263 89 Y C 1.067 176.979 175.900 0.019 0.000 1.164 89 Y CA -0.248 57.868 58.100 0.026 0.000 1.274 89 Y CB -0.213 38.267 38.460 0.033 0.000 1.097 89 Y HN -0.134 nan 8.280 nan 0.000 0.523 90 I N 1.293 121.931 120.570 0.114 0.000 2.306 90 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 90 I C 0.439 176.566 176.117 0.017 0.000 1.036 90 I CA -0.001 61.336 61.300 0.062 0.000 1.221 90 I CB 1.111 39.144 38.000 0.055 0.000 1.385 90 I HN 0.071 nan 8.210 nan 0.000 0.472 91 K N 4.975 125.380 120.400 0.007 0.000 2.358 91 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 91 K C -0.105 176.483 176.600 -0.020 0.000 1.030 91 K CA 0.068 56.349 56.287 -0.010 0.000 1.097 91 K CB 0.674 33.171 32.500 -0.004 0.000 0.862 91 K HN 0.547 nan 8.250 nan 0.000 0.534 92 V N -2.087 117.810 119.914 -0.029 0.000 3.001 92 V HA 0.424 4.544 4.120 -0.000 0.000 0.314 92 V C -0.884 175.175 176.094 -0.058 0.000 1.099 92 V CA -1.373 60.901 62.300 -0.044 0.000 0.989 92 V CB 1.939 33.730 31.823 -0.053 0.000 1.040 92 V HN -0.137 nan 8.190 nan 0.000 0.434 93 D N 2.732 123.092 120.400 -0.067 0.000 2.390 93 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 93 D C 0.014 176.238 176.300 -0.126 0.000 1.144 93 D CA 0.533 54.484 54.000 -0.081 0.000 0.880 93 D CB 1.056 41.811 40.800 -0.074 0.000 1.182 93 D HN 0.832 nan 8.370 nan 0.000 0.451 94 I N -1.143 119.340 120.570 -0.144 0.000 2.892 94 I HA 0.606 4.776 4.170 -0.000 0.000 0.306 94 I C -2.608 173.370 176.117 -0.232 0.000 1.078 94 I CA -2.637 58.532 61.300 -0.218 0.000 1.032 94 I CB 1.789 39.667 38.000 -0.204 0.000 1.229 94 I HN -0.024 nan 8.210 nan 0.000 0.435 95 P HA 0.049 nan 4.420 nan 0.000 0.266 95 P C 0.504 177.732 177.300 -0.120 0.000 1.195 95 P CA -0.143 62.802 63.100 -0.257 0.000 0.768 95 P CB 0.526 31.971 31.700 -0.426 0.000 0.838 96 E N 1.504 121.677 120.200 -0.045 0.000 2.204 96 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 96 E C 0.957 177.552 176.600 -0.007 0.000 0.990 96 E CA 2.047 58.431 56.400 -0.026 0.000 0.821 96 E CB -1.204 28.499 29.700 0.005 0.000 0.750 96 E HN 0.556 nan 8.360 nan 0.000 0.477 97 T N -0.871 113.714 114.554 0.051 0.000 2.904 97 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 97 T C 2.048 176.784 174.700 0.060 0.000 1.059 97 T CA 1.179 63.329 62.100 0.083 0.000 1.137 97 T CB -0.313 68.653 68.868 0.163 0.000 0.879 97 T HN 0.163 nan 8.240 nan 0.000 0.467 98 M N 0.637 120.258 119.600 0.035 0.000 2.156 98 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 98 M C 2.683 178.908 176.300 -0.125 0.000 1.067 98 M CA 1.265 56.551 55.300 -0.022 0.000 1.131 98 M CB -0.142 32.386 32.600 -0.120 0.000 1.368 98 M HN 0.161 nan 8.290 nan 0.000 0.416 99 R N -0.097 120.288 120.500 -0.192 0.000 2.083 99 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 99 R C 2.116 178.096 176.300 -0.532 0.000 1.137 99 R CA 2.021 57.889 56.100 -0.386 0.000 0.951 99 R CB -0.818 29.288 30.300 -0.323 0.000 0.851 99 R HN 0.565 nan 8.270 nan 0.000 0.434 100 G N -0.290 108.368 108.800 -0.237 0.000 2.422 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 100 G C 1.504 176.398 174.900 -0.010 0.000 1.146 100 G CA 0.766 45.816 45.100 -0.082 0.000 0.769 100 G HN 0.502 nan 8.290 nan 0.000 0.547 101 A N 0.636 123.453 122.820 -0.004 0.000 1.902 101 A HA 0.070 4.389 4.320 -0.000 0.000 0.217 101 A C 2.435 180.087 177.584 0.113 0.000 1.181 101 A CA 1.296 53.380 52.037 0.078 0.000 0.623 101 A CB -0.414 18.621 19.000 0.060 0.000 0.818 101 A HN 0.359 nan 8.150 nan 0.000 0.443 102 L N -1.794 119.417 121.223 -0.020 0.000 2.083 102 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 102 L C 2.597 179.588 176.870 0.202 0.000 1.083 102 L CA 1.246 56.105 54.840 0.031 0.000 0.752 102 L CB -0.678 41.314 42.059 -0.112 0.000 0.899 102 L HN 0.434 nan 8.230 nan 0.000 0.433 103 Y N -0.651 119.729 120.300 0.133 0.000 2.200 103 Y HA -0.217 4.332 4.550 -0.000 0.000 0.290 103 Y C 3.066 179.056 175.900 0.149 0.000 1.137 103 Y CA 1.055 59.223 58.100 0.113 0.000 1.163 103 Y CB -1.131 37.360 38.460 0.053 0.000 0.988 103 Y HN 0.133 nan 8.280 nan 0.000 0.518 104 S N -0.225 115.673 115.700 0.330 0.000 2.368 104 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 104 S C 2.076 176.875 174.600 0.332 0.000 1.030 104 S CA 1.171 59.560 58.200 0.315 0.000 0.999 104 S CB -0.743 62.676 63.200 0.366 0.000 0.844 104 S HN 0.392 nan 8.310 nan 0.000 0.459 105 F N 2.025 122.147 119.950 0.286 0.000 2.069 105 F HA -0.096 4.431 4.527 0.000 0.000 0.298 105 F C 2.116 177.962 175.800 0.077 0.000 1.113 105 F CA 1.918 60.090 58.000 0.287 0.000 1.214 105 F CB -0.580 38.536 39.000 0.193 0.000 0.978 105 F HN 0.080 nan 8.300 nan 0.000 0.474 106 V N -0.469 119.599 119.914 0.257 0.000 2.515 106 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 106 V C 2.011 178.080 176.094 -0.041 0.000 1.058 106 V CA 1.846 64.203 62.300 0.096 0.000 1.064 106 V CB -1.201 30.750 31.823 0.214 0.000 0.675 106 V HN 0.547 nan 8.190 nan 0.000 0.461 107 Y N 1.757 121.984 120.300 -0.120 0.000 2.207 107 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 107 Y C 2.386 178.077 175.900 -0.347 0.000 1.156 107 Y CA 1.836 59.823 58.100 -0.188 0.000 1.182 107 Y CB -0.319 38.052 38.460 -0.148 0.000 0.979 107 Y HN 0.302 nan 8.280 nan 0.000 0.521 108 N N -0.909 117.398 118.700 -0.655 0.000 2.336 108 N HA -0.061 4.679 4.740 -0.000 0.000 0.177 108 N C 1.704 176.770 175.510 -0.741 0.000 1.018 108 N CA 1.410 53.874 53.050 -0.978 0.000 0.878 108 N CB 0.165 37.551 38.487 -1.835 0.000 0.997 108 N HN 0.275 nan 8.380 nan 0.000 0.433 109 V N 0.006 119.501 119.914 -0.697 0.000 2.992 109 V HA 0.231 4.351 4.120 -0.000 0.000 0.250 109 V C 0.782 176.645 176.094 -0.386 0.000 1.090 109 V CA 0.615 62.550 62.300 -0.608 0.000 1.101 109 V CB -0.083 31.171 31.823 -0.947 0.000 0.743 109 V HN 0.446 nan 8.190 nan 0.000 0.468 110 G N -0.312 108.305 108.800 -0.306 0.000 2.911 110 G HA2 0.167 4.127 3.960 -0.000 0.000 0.686 110 G HA3 0.167 4.127 3.960 -0.000 0.000 0.686 110 G C 0.355 175.191 174.900 -0.106 0.000 1.136 110 G CA -0.156 44.834 45.100 -0.183 0.000 0.764 110 G HN 0.574 nan 8.290 nan 0.000 0.626 111 A N 0.868 123.652 122.820 -0.060 0.000 2.067 111 A HA 0.386 4.706 4.320 -0.000 0.000 0.219 111 A C 2.534 180.085 177.584 -0.055 0.000 1.158 111 A CA 2.320 54.338 52.037 -0.033 0.000 0.661 111 A CB -0.248 18.745 19.000 -0.012 0.000 0.801 111 A HN 2.258 nan 8.150 nan 0.000 0.452 112 G N -0.807 107.962 108.800 -0.052 0.000 2.985 112 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.209 112 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.209 112 G C 0.581 175.473 174.900 -0.014 0.000 1.165 112 G CA -0.201 44.876 45.100 -0.039 0.000 0.776 112 G HN 0.426 nan 8.290 nan 0.000 0.541 113 N N 0.715 119.395 118.700 -0.033 0.000 2.513 113 N HA 0.035 4.775 4.740 -0.000 0.000 0.268 113 N C 1.445 176.962 175.510 0.013 0.000 1.180 113 N CA -0.544 52.494 53.050 -0.019 0.000 0.948 113 N CB 0.688 39.101 38.487 -0.124 0.000 1.083 113 N HN 0.145 nan 8.380 nan 0.000 0.455 114 F N 3.889 123.835 119.950 -0.006 0.000 2.269 114 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 114 F C 1.857 177.677 175.800 0.033 0.000 1.082 114 F CA 0.735 58.741 58.000 0.010 0.000 1.360 114 F CB -0.069 38.945 39.000 0.023 0.000 1.041 114 F HN 0.423 nan 8.300 nan 0.000 0.512 115 R N 0.366 120.404 120.500 -0.771 0.000 2.096 115 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 115 R C 2.141 178.369 176.300 -0.119 0.000 1.127 115 R CA 1.861 57.626 56.100 -0.558 0.000 0.968 115 R CB -0.846 29.162 30.300 -0.487 0.000 0.861 115 R HN 0.344 nan 8.270 nan 0.000 0.440 116 T N 0.279 114.829 114.554 -0.006 0.000 2.777 116 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 116 T C 1.963 176.659 174.700 -0.006 0.000 1.040 116 T CA 1.538 63.695 62.100 0.094 0.000 1.141 116 T CB -0.067 68.856 68.868 0.091 0.000 0.868 116 T HN 0.208 nan 8.240 nan 0.000 0.444 117 S N 1.484 117.171 115.700 -0.021 0.000 2.368 117 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 117 S C 2.557 177.160 174.600 0.005 0.000 1.030 117 S CA 1.730 59.918 58.200 -0.020 0.000 0.999 117 S CB -0.692 62.512 63.200 0.007 0.000 0.844 117 S HN 0.833 nan 8.310 nan 0.000 0.459 118 T N 0.761 115.325 114.554 0.017 0.000 2.857 118 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 118 T C 1.754 176.441 174.700 -0.023 0.000 1.048 118 T CA 0.798 62.915 62.100 0.029 0.000 1.139 118 T CB -0.510 68.404 68.868 0.077 0.000 0.874 118 T HN 0.180 nan 8.240 nan 0.000 0.455 119 L N 0.967 122.142 121.223 -0.081 0.000 2.017 119 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 119 L C 2.428 179.238 176.870 -0.099 0.000 1.073 119 L CA 1.514 56.266 54.840 -0.146 0.000 0.745 119 L CB -0.755 41.108 42.059 -0.326 0.000 0.894 119 L HN 0.293 nan 8.230 nan 0.000 0.432 120 L N -1.067 120.120 121.223 -0.061 0.000 2.046 120 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 120 L C 2.768 179.638 176.870 -0.000 0.000 1.077 120 L CA 1.197 56.025 54.840 -0.019 0.000 0.747 120 L CB -0.579 41.495 42.059 0.026 0.000 0.896 120 L HN 0.236 nan 8.230 nan 0.000 0.432 121 R N 0.397 120.902 120.500 0.009 0.000 2.091 121 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 121 R C 2.340 178.643 176.300 0.006 0.000 1.136 121 R CA 1.441 57.553 56.100 0.020 0.000 0.959 121 R CB -0.224 30.094 30.300 0.031 0.000 0.856 121 R HN 0.375 nan 8.270 nan 0.000 0.437 122 K N 0.351 120.747 120.400 -0.007 0.000 2.057 122 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 122 K C 2.093 178.679 176.600 -0.023 0.000 1.049 122 K CA 1.262 57.541 56.287 -0.012 0.000 0.931 122 K CB -0.141 32.349 32.500 -0.018 0.000 0.714 122 K HN 0.155 nan 8.250 nan 0.000 0.440 123 I N 1.445 121.992 120.570 -0.038 0.000 2.226 123 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 123 I C 1.668 177.761 176.117 -0.040 0.000 1.100 123 I CA 1.378 62.648 61.300 -0.050 0.000 1.374 123 I CB -0.393 37.564 38.000 -0.070 0.000 1.057 123 I HN 0.240 nan 8.210 nan 0.000 0.413 124 N N 0.236 118.923 118.700 -0.021 0.000 2.205 124 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 124 N C 1.653 177.155 175.510 -0.013 0.000 1.015 124 N CA 0.914 53.956 53.050 -0.012 0.000 0.862 124 N CB -0.046 38.447 38.487 0.010 0.000 0.986 124 N HN 0.437 nan 8.380 nan 0.000 0.429 125 Q N -0.673 119.122 119.800 -0.009 0.000 2.451 125 Q HA 0.099 4.438 4.340 -0.000 0.000 0.206 125 Q C 0.888 176.882 176.000 -0.011 0.000 0.947 125 Q CA 0.397 56.197 55.803 -0.005 0.000 0.937 125 Q CB 0.651 29.391 28.738 0.002 0.000 1.025 125 Q HN 0.478 nan 8.270 nan 0.000 0.511 126 G N 1.771 110.559 108.800 -0.021 0.000 2.143 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.249 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.249 126 G C -0.119 174.775 174.900 -0.011 0.000 0.981 126 G CA 0.276 45.362 45.100 -0.023 0.000 0.665 126 G HN 0.363 nan 8.290 nan 0.000 0.528 127 D N 1.103 121.499 120.400 -0.008 0.000 2.713 127 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 127 D C 1.963 178.263 176.300 -0.001 0.000 1.136 127 D CA -0.741 53.259 54.000 0.000 0.000 1.010 127 D CB -0.406 40.396 40.800 0.003 0.000 1.084 127 D HN 0.180 nan 8.370 nan 0.000 0.495 128 I N 1.122 121.695 120.570 0.006 0.000 2.394 128 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 128 I C 2.026 178.157 176.117 0.024 0.000 1.136 128 I CA 0.773 62.083 61.300 0.017 0.000 1.425 128 I CB -0.537 37.493 38.000 0.050 0.000 1.079 128 I HN 0.250 nan 8.210 nan 0.000 0.425 129 K N 1.034 121.450 120.400 0.026 0.000 2.057 129 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 129 K C 2.228 178.838 176.600 0.015 0.000 1.049 129 K CA 1.497 57.797 56.287 0.023 0.000 0.931 129 K CB -0.537 31.976 32.500 0.022 0.000 0.714 129 K HN 0.424 nan 8.250 nan 0.000 0.440 130 G N 0.987 109.795 108.800 0.013 0.000 2.422 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 130 G C 1.604 176.506 174.900 0.003 0.000 1.146 130 G CA 0.912 46.019 45.100 0.012 0.000 0.769 130 G HN 0.354 nan 8.290 nan 0.000 0.547 131 A N -0.023 122.790 122.820 -0.013 0.000 1.898 131 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 131 A C 2.593 180.154 177.584 -0.038 0.000 1.181 131 A CA 1.795 53.805 52.037 -0.044 0.000 0.620 131 A CB -1.231 17.731 19.000 -0.065 0.000 0.819 131 A HN 0.542 nan 8.150 nan 0.000 0.442 132 c N -0.132 118.459 118.600 -0.014 0.000 2.413 132 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 132 c C 2.283 176.376 174.090 0.005 0.000 1.236 132 c CA 1.638 57.963 56.329 -0.006 0.000 1.735 132 c CB -1.363 41.151 42.510 0.007 0.000 2.031 132 c HN 0.644 nan 8.230 nan 0.000 0.474 133 D N -0.140 120.269 120.400 0.014 0.000 2.116 133 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 133 D C 2.151 178.481 176.300 0.049 0.000 0.998 133 D CA 1.722 55.739 54.000 0.028 0.000 0.836 133 D CB -0.743 40.074 40.800 0.029 0.000 0.951 133 D HN 0.759 nan 8.370 nan 0.000 0.449 134 Q N 0.233 120.064 119.800 0.050 0.000 2.030 134 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 134 Q C 2.429 178.524 176.000 0.158 0.000 0.986 134 Q CA 1.102 56.962 55.803 0.096 0.000 0.843 134 Q CB -0.197 28.567 28.738 0.044 0.000 0.904 134 Q HN 0.285 nan 8.270 nan 0.000 0.420 135 L N 0.078 121.345 121.223 0.074 0.000 2.083 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 135 L C 2.588 179.535 176.870 0.128 0.000 1.083 135 L CA 1.228 56.127 54.840 0.098 0.000 0.752 135 L CB -0.351 41.704 42.059 -0.007 0.000 0.899 135 L HN 0.182 nan 8.230 nan 0.000 0.433 136 R N -0.439 120.098 120.500 0.061 0.000 2.280 136 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 136 R C 2.162 178.469 176.300 0.011 0.000 1.043 136 R CA 0.222 56.327 56.100 0.009 0.000 1.006 136 R CB -0.069 30.228 30.300 -0.006 0.000 0.885 136 R HN 0.296 nan 8.270 nan 0.000 0.467 137 R N -0.569 119.969 120.500 0.064 0.000 2.148 137 R HA -0.122 4.218 4.340 -0.000 0.000 0.227 137 R C 0.909 177.092 176.300 -0.195 0.000 1.103 137 R CA 0.991 57.052 56.100 -0.064 0.000 0.983 137 R CB -0.166 30.076 30.300 -0.096 0.000 0.874 137 R HN 0.344 nan 8.270 nan 0.000 0.451 138 W N 0.303 121.583 121.300 -0.034 0.000 3.220 138 W HA 0.158 4.818 4.660 -0.001 0.000 0.328 138 W C 1.610 178.048 176.519 -0.134 0.000 1.205 138 W CA -0.008 57.315 57.345 -0.037 0.000 1.773 138 W CB -0.069 29.397 29.460 0.010 0.000 1.086 138 W HN -0.051 nan 8.180 nan 0.000 0.622 139 T N -0.157 114.322 114.554 -0.124 0.000 2.685 139 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 139 T C 0.811 175.184 174.700 -0.544 0.000 1.034 139 T CA 1.636 63.460 62.100 -0.459 0.000 1.149 139 T CB -0.422 67.931 68.868 -0.859 0.000 0.860 139 T HN 0.142 nan 8.240 nan 0.000 0.449 140 Y N -0.051 120.264 120.300 0.024 0.000 2.584 140 Y HA 0.672 5.222 4.550 -0.000 0.000 0.254 140 Y C 1.949 177.864 175.900 0.024 0.000 1.177 140 Y CA -0.887 57.221 58.100 0.013 0.000 1.216 140 Y CB -0.675 37.778 38.460 -0.011 0.000 1.172 140 Y HN 0.150 nan 8.280 nan 0.000 0.529 141 A N 0.854 123.755 122.820 0.134 0.000 1.859 141 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 141 A C 2.143 179.823 177.584 0.160 0.000 1.198 141 A CA 1.592 53.723 52.037 0.156 0.000 0.629 141 A CB -1.349 17.860 19.000 0.348 0.000 0.830 141 A HN 0.810 nan 8.150 nan 0.000 0.446 142 G N -1.842 107.054 108.800 0.160 0.000 2.351 142 G HA2 0.091 4.051 3.960 -0.000 0.000 0.297 142 G HA3 0.091 4.051 3.960 -0.000 0.000 0.297 142 G C 0.731 175.709 174.900 0.129 0.000 1.054 142 G CA 0.852 46.031 45.100 0.131 0.000 1.123 142 G HN 1.275 nan 8.290 nan 0.000 0.512 143 G N 0.406 109.298 108.800 0.154 0.000 2.756 143 G HA2 0.531 4.491 3.960 -0.000 0.000 0.203 143 G HA3 0.531 4.491 3.960 -0.000 0.000 0.203 143 G C 0.831 175.793 174.900 0.104 0.000 2.015 143 G CA 0.290 45.467 45.100 0.128 0.000 0.835 143 G HN 1.073 nan 8.290 nan 0.000 0.648 144 K N 0.859 121.315 120.400 0.094 0.000 2.286 144 K HA 0.101 4.420 4.320 -0.000 0.000 0.256 144 K C 0.058 176.723 176.600 0.108 0.000 0.999 144 K CA -0.262 56.062 56.287 0.060 0.000 0.908 144 K CB 0.657 33.151 32.500 -0.009 0.000 0.981 144 K HN 0.370 nan 8.250 nan 0.000 0.500 145 Q N 2.858 122.706 119.800 0.079 0.000 2.271 145 Q HA -0.068 4.272 4.340 -0.000 0.000 0.273 145 Q C -0.909 175.180 176.000 0.148 0.000 1.051 145 Q CA -0.418 55.455 55.803 0.117 0.000 0.901 145 Q CB 0.461 29.246 28.738 0.079 0.000 1.174 145 Q HN 0.636 nan 8.270 nan 0.000 0.385 146 W N 5.756 127.063 121.300 0.011 0.000 2.322 146 W HA 0.029 4.689 4.660 -0.001 0.000 0.328 146 W C -0.556 175.996 176.519 0.054 0.000 1.395 146 W CA 0.002 57.353 57.345 0.010 0.000 1.267 146 W CB 0.694 30.166 29.460 0.021 0.000 1.259 146 W HN 0.514 nan 8.180 nan 0.000 0.560 147 K N 4.166 124.453 120.400 -0.188 0.000 2.130 147 K HA 0.642 4.961 4.320 -0.000 0.000 0.268 147 K C 0.380 177.047 176.600 0.111 0.000 0.983 147 K CA -0.168 56.139 56.287 0.032 0.000 0.893 147 K CB 1.314 33.818 32.500 0.006 0.000 1.066 147 K HN 0.780 nan 8.250 nan 0.000 0.450 148 G N 0.612 109.516 108.800 0.172 0.000 2.373 148 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.634 148 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.634 148 G C 0.085 174.915 174.900 -0.118 0.000 1.267 148 G CA -0.784 44.261 45.100 -0.090 0.000 1.008 148 G HN 0.417 nan 8.290 nan 0.000 0.497 149 L N 0.142 121.265 121.223 -0.167 0.000 2.529 149 L HA 0.377 4.717 4.340 -0.000 0.000 0.223 149 L C 1.615 178.524 176.870 0.065 0.000 1.113 149 L CA 0.409 55.216 54.840 -0.055 0.000 0.861 149 L CB -0.090 41.917 42.059 -0.086 0.000 1.012 149 L HN 0.392 nan 8.230 nan 0.000 0.461 150 M N -0.050 119.626 119.600 0.127 0.000 2.409 150 M HA 0.240 4.719 4.480 -0.000 0.000 0.329 150 M C 0.439 176.881 176.300 0.236 0.000 1.180 150 M CA -0.294 55.105 55.300 0.164 0.000 1.053 150 M CB 1.805 34.521 32.600 0.193 0.000 1.586 150 M HN 0.034 nan 8.290 nan 0.000 0.461 151 T N -1.736 112.871 114.554 0.089 0.000 2.927 151 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 151 T C 0.861 175.335 174.700 -0.376 0.000 0.998 151 T CA -0.828 61.240 62.100 -0.054 0.000 1.019 151 T CB 1.575 70.410 68.868 -0.056 0.000 1.061 151 T HN 0.768 nan 8.240 nan 0.000 0.518 152 R N -0.204 119.788 120.500 -0.848 0.000 2.096 152 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 152 R C 2.451 178.476 176.300 -0.457 0.000 1.127 152 R CA 1.066 56.526 56.100 -1.066 0.000 0.968 152 R CB -0.192 29.326 30.300 -1.304 0.000 0.861 152 R HN 0.640 nan 8.270 nan 0.000 0.440 153 R N 1.192 121.514 120.500 -0.297 0.000 2.092 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 153 R C 1.561 177.789 176.300 -0.119 0.000 1.119 153 R CA 1.851 57.845 56.100 -0.176 0.000 0.970 153 R CB -0.141 30.087 30.300 -0.120 0.000 0.864 153 R HN 0.348 nan 8.270 nan 0.000 0.440 154 E N -0.270 119.870 120.200 -0.100 0.000 2.106 154 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 154 E C 1.936 178.521 176.600 -0.025 0.000 0.984 154 E CA 1.485 57.859 56.400 -0.044 0.000 0.806 154 E CB -0.145 29.549 29.700 -0.009 0.000 0.750 154 E HN 0.373 nan 8.360 nan 0.000 0.458 155 I N 1.255 121.804 120.570 -0.036 0.000 2.179 155 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 155 I C 2.343 178.451 176.117 -0.015 0.000 1.088 155 I CA 1.229 62.536 61.300 0.013 0.000 1.357 155 I CB -0.275 37.764 38.000 0.066 0.000 1.051 155 I HN 0.104 nan 8.210 nan 0.000 0.409 156 E N 0.522 120.686 120.200 -0.061 0.000 2.070 156 E HA -0.301 4.049 4.350 -0.000 0.000 0.197 156 E C 2.308 178.885 176.600 -0.038 0.000 1.004 156 E CA 1.368 57.735 56.400 -0.056 0.000 0.805 156 E CB -0.182 29.467 29.700 -0.085 0.000 0.744 156 E HN 0.350 nan 8.360 nan 0.000 0.451 157 R N 0.907 121.380 120.500 -0.045 0.000 2.081 157 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 157 R C 2.274 178.552 176.300 -0.036 0.000 1.131 157 R CA 1.769 57.841 56.100 -0.047 0.000 0.960 157 R CB -0.051 30.218 30.300 -0.051 0.000 0.856 157 R HN -0.020 nan 8.270 nan 0.000 0.436 158 E N 0.563 120.765 120.200 0.002 0.000 2.031 158 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 158 E C 1.708 178.407 176.600 0.164 0.000 0.994 158 E CA 1.644 58.083 56.400 0.066 0.000 0.800 158 E CB -0.207 29.551 29.700 0.096 0.000 0.752 158 E HN 0.365 nan 8.360 nan 0.000 0.447 159 I N -0.220 120.417 120.570 0.112 0.000 2.286 159 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 159 I C 2.393 178.583 176.117 0.121 0.000 1.104 159 I CA 0.777 62.156 61.300 0.133 0.000 1.397 159 I CB -0.382 37.630 38.000 0.020 0.000 1.072 159 I HN 0.244 nan 8.210 nan 0.000 0.417 160 c N -0.292 118.332 118.600 0.041 0.000 2.450 160 c HA -0.041 4.529 4.570 -0.000 0.000 0.279 160 c C 2.537 176.623 174.090 -0.007 0.000 1.335 160 c CA 0.179 56.517 56.329 0.016 0.000 1.749 160 c CB -0.923 41.579 42.510 -0.013 0.000 1.963 160 c HN 0.391 nan 8.230 nan 0.000 0.501 161 L N -1.081 120.098 121.223 -0.074 0.000 2.376 161 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 161 L C 1.820 178.541 176.870 -0.248 0.000 1.133 161 L CA 1.418 56.141 54.840 -0.194 0.000 0.816 161 L CB -0.719 41.162 42.059 -0.298 0.000 0.933 161 L HN 0.510 nan 8.230 nan 0.000 0.449 162 W N -1.285 119.999 121.300 -0.026 0.000 2.658 162 W HA 0.107 4.767 4.660 -0.000 0.000 0.263 162 W C 2.300 178.806 176.519 -0.022 0.000 1.274 162 W CA 0.531 57.861 57.345 -0.024 0.000 1.343 162 W CB -0.282 29.160 29.460 -0.030 0.000 1.106 162 W HN 0.128 nan 8.180 nan 0.000 0.615 163 G N 0.163 109.065 108.800 0.170 0.000 2.464 163 G HA2 0.017 3.977 3.960 -0.000 0.000 0.217 163 G HA3 0.017 3.977 3.960 -0.000 0.000 0.217 163 G C 1.075 176.011 174.900 0.060 0.000 1.138 163 G CA 0.781 45.940 45.100 0.099 0.000 0.793 163 G HN 0.279 nan 8.290 nan 0.000 0.539 164 Q N 0.000 119.818 119.800 0.031 0.000 2.315 164 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 164 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 164 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481