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 2bt2_1_E DATA FIRST_RESID 45 DATA SEQUENCE ENLYFQSMRN FSEDVLGWRE SFDLLLSSKN GVAAFHAFLK TEFSEENLEF DATA SEQUENCE WLACEEFKKI RSATKLASRA HQIFEEFICS EAPKEVNIDH ETRELTRMNL DATA SEQUENCE QTATATCFDA AQGKTRTLME KDSYPRFLKS PAYRDLAAQA SAA 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 45 E HA 0.000 nan 4.350 nan 0.000 0.291 45 E C 0.000 176.619 176.600 0.032 0.000 1.382 45 E CA 0.000 56.417 56.400 0.028 0.000 0.976 45 E CB 0.000 29.722 29.700 0.037 0.000 0.812 46 N N 0.160 118.888 118.700 0.046 0.000 2.448 46 N HA 0.565 5.306 4.740 0.001 0.000 0.274 46 N C 1.710 177.257 175.510 0.063 0.000 1.239 46 N CA 0.392 53.473 53.050 0.052 0.000 0.982 46 N CB 1.001 39.524 38.487 0.059 0.000 1.199 46 N HN 1.288 nan 8.380 nan 0.000 0.576 47 L N -0.849 120.412 121.223 0.064 0.000 2.083 47 L HA -0.176 4.165 4.340 0.001 0.000 0.209 47 L C 2.470 179.376 176.870 0.060 0.000 1.083 47 L CA 1.643 56.514 54.840 0.053 0.000 0.752 47 L CB -2.243 39.844 42.059 0.047 0.000 0.899 47 L HN 0.761 nan 8.230 nan 0.000 0.433 48 Y N -0.035 120.263 120.300 -0.003 0.000 2.128 48 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 48 Y C 2.789 178.688 175.900 -0.002 0.000 1.154 48 Y CA 3.348 61.443 58.100 -0.008 0.000 1.149 48 Y CB -0.645 37.807 38.460 -0.013 0.000 0.976 48 Y HN 0.411 nan 8.280 nan 0.000 0.505 49 F N -0.169 119.845 119.950 0.107 0.000 2.146 49 F HA -0.183 4.345 4.527 0.001 0.000 0.298 49 F C 2.252 178.033 175.800 -0.033 0.000 1.096 49 F CA 2.035 60.062 58.000 0.045 0.000 1.275 49 F CB -1.214 37.839 39.000 0.088 0.000 1.008 49 F HN 0.303 nan 8.300 nan 0.000 0.480 50 Q N 0.415 120.205 119.800 -0.018 0.000 2.016 50 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 50 Q C 2.576 178.551 176.000 -0.042 0.000 0.978 50 Q CA 2.012 57.804 55.803 -0.019 0.000 0.833 50 Q CB -0.463 28.274 28.738 -0.001 0.000 0.895 50 Q HN 0.767 nan 8.270 nan 0.000 0.427 51 S N 0.059 115.716 115.700 -0.072 0.000 2.419 51 S HA -0.129 4.342 4.470 0.001 0.000 0.233 51 S C 1.899 176.440 174.600 -0.099 0.000 1.016 51 S CA 0.897 59.050 58.200 -0.078 0.000 0.974 51 S CB -0.089 63.052 63.200 -0.098 0.000 0.786 51 S HN 0.159 nan 8.310 nan 0.000 0.492 52 M N 1.936 121.412 119.600 -0.208 0.000 2.156 52 M HA 0.083 4.564 4.480 0.001 0.000 0.264 52 M C 3.000 179.304 176.300 0.007 0.000 1.067 52 M CA 1.636 56.840 55.300 -0.160 0.000 1.131 52 M CB -1.930 30.472 32.600 -0.329 0.000 1.368 52 M HN 0.650 nan 8.290 nan 0.000 0.416 53 R N 0.964 121.447 120.500 -0.029 0.000 2.080 53 R HA -0.168 4.173 4.340 0.001 0.000 0.236 53 R C 1.816 178.108 176.300 -0.013 0.000 1.137 53 R CA 2.158 58.248 56.100 -0.016 0.000 0.943 53 R CB -2.145 28.144 30.300 -0.017 0.000 0.846 53 R HN 0.505 nan 8.270 nan 0.000 0.431 54 N N -0.127 118.575 118.700 0.003 0.000 2.061 54 N HA -0.143 4.597 4.740 0.001 0.000 0.193 54 N C 1.532 177.051 175.510 0.015 0.000 1.030 54 N CA 1.774 54.831 53.050 0.012 0.000 0.856 54 N CB -0.616 37.891 38.487 0.033 0.000 1.023 54 N HN 0.558 nan 8.380 nan 0.000 0.424 55 F N 1.417 121.310 119.950 -0.096 0.000 2.051 55 F HA -0.167 4.360 4.527 0.001 0.000 0.296 55 F C 2.679 178.374 175.800 -0.175 0.000 1.122 55 F CA 1.780 59.709 58.000 -0.118 0.000 1.201 55 F CB -0.940 37.986 39.000 -0.123 0.000 0.978 55 F HN -0.013 nan 8.300 nan 0.000 0.472 56 S N -0.129 115.386 115.700 -0.307 0.000 2.372 56 S HA -0.300 4.170 4.470 0.001 0.000 0.227 56 S C 2.327 176.703 174.600 -0.374 0.000 1.044 56 S CA 2.205 60.171 58.200 -0.391 0.000 1.050 56 S CB -0.836 62.294 63.200 -0.116 0.000 0.901 56 S HN 0.685 nan 8.310 nan 0.000 0.447 57 E N -0.054 120.005 120.200 -0.235 0.000 2.152 57 E HA -0.087 4.264 4.350 0.001 0.000 0.192 57 E C 1.706 178.173 176.600 -0.222 0.000 0.983 57 E CA 1.359 57.654 56.400 -0.176 0.000 0.818 57 E CB -1.280 28.365 29.700 -0.092 0.000 0.758 57 E HN 0.765 nan 8.360 nan 0.000 0.467 58 D N 0.581 120.814 120.400 -0.277 0.000 2.077 58 D HA -0.099 4.541 4.640 0.001 0.000 0.196 58 D C 1.984 177.819 176.300 -0.774 0.000 0.986 58 D CA 1.880 55.705 54.000 -0.291 0.000 0.829 58 D CB -0.445 40.263 40.800 -0.153 0.000 0.983 58 D HN 0.284 nan 8.370 nan 0.000 0.453 59 V N 0.541 119.796 119.914 -1.097 0.000 2.343 59 V HA -0.204 3.917 4.120 0.001 0.000 0.247 59 V C 2.651 178.270 176.094 -0.791 0.000 1.051 59 V CA 1.308 62.674 62.300 -1.557 0.000 1.036 59 V CB -0.442 30.569 31.823 -1.354 0.000 0.654 59 V HN 0.276 nan 8.190 nan 0.000 0.451 60 L N 0.178 121.110 121.223 -0.486 0.000 2.156 60 L HA -0.005 4.336 4.340 0.001 0.000 0.208 60 L C 2.630 179.456 176.870 -0.074 0.000 1.095 60 L CA 1.344 56.066 54.840 -0.197 0.000 0.770 60 L CB -1.119 40.828 42.059 -0.186 0.000 0.914 60 L HN 0.450 nan 8.230 nan 0.000 0.439 61 G N -0.090 108.636 108.800 -0.123 0.000 2.469 61 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 61 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 61 G C 1.056 176.075 174.900 0.198 0.000 1.150 61 G CA 0.461 45.575 45.100 0.024 0.000 0.763 61 G HN 0.330 nan 8.290 nan 0.000 0.561 62 W N 0.891 122.235 121.300 0.073 0.000 2.364 62 W HA -0.018 4.642 4.660 0.001 0.000 0.281 62 W C 2.718 179.285 176.519 0.080 0.000 1.219 62 W CA 1.417 58.812 57.345 0.084 0.000 1.220 62 W CB -1.073 28.460 29.460 0.121 0.000 1.127 62 W HN 0.385 nan 8.180 nan 0.000 0.556 63 R N 0.540 121.182 120.500 0.236 0.000 2.297 63 R HA 0.248 4.588 4.340 0.001 0.000 0.197 63 R C 1.779 178.154 176.300 0.125 0.000 0.943 63 R CA 1.626 57.787 56.100 0.101 0.000 1.038 63 R CB -1.409 28.971 30.300 0.133 0.000 0.957 63 R HN 0.383 nan 8.270 nan 0.000 0.484 64 E N -0.131 120.160 120.200 0.152 0.000 2.251 64 E HA 0.238 4.588 4.350 0.001 0.000 0.194 64 E C 0.975 177.656 176.600 0.135 0.000 0.964 64 E CA 0.818 57.284 56.400 0.110 0.000 0.868 64 E CB 0.338 30.082 29.700 0.074 0.000 0.828 64 E HN 0.932 nan 8.360 nan 0.000 0.481 65 S N -2.433 113.371 115.700 0.173 0.000 2.543 65 S HA 0.432 4.902 4.470 0.001 0.000 0.274 65 S C 0.058 174.672 174.600 0.024 0.000 1.149 65 S CA -0.221 58.051 58.200 0.120 0.000 0.866 65 S CB 0.590 63.819 63.200 0.048 0.000 1.111 65 S HN 0.260 nan 8.310 nan 0.000 0.457 66 F N 2.268 121.928 119.950 -0.484 0.000 2.216 66 F HA 0.014 4.541 4.527 0.001 0.000 0.300 66 F C 1.793 177.284 175.800 -0.515 0.000 1.085 66 F CA 1.630 59.077 58.000 -0.922 0.000 1.326 66 F CB -0.495 37.862 39.000 -1.071 0.000 1.027 66 F HN 0.798 nan 8.300 nan 0.000 0.497 67 D N 0.159 120.396 120.400 -0.272 0.000 2.117 67 D HA -0.194 4.446 4.640 0.001 0.000 0.197 67 D C 2.494 178.670 176.300 -0.208 0.000 0.987 67 D CA 1.438 55.285 54.000 -0.254 0.000 0.829 67 D CB -0.247 40.492 40.800 -0.101 0.000 0.961 67 D HN 0.322 nan 8.370 nan 0.000 0.460 68 L N 0.461 121.623 121.223 -0.102 0.000 2.056 68 L HA -0.163 4.177 4.340 0.001 0.000 0.207 68 L C 2.544 179.410 176.870 -0.007 0.000 1.078 68 L CA 0.355 55.194 54.840 -0.000 0.000 0.749 68 L CB -0.335 41.778 42.059 0.089 0.000 0.901 68 L HN 0.071 nan 8.230 nan 0.000 0.433 69 L N 0.198 121.355 121.223 -0.109 0.000 1.970 69 L HA -0.237 4.103 4.340 0.001 0.000 0.212 69 L C 2.297 178.853 176.870 -0.524 0.000 1.071 69 L CA 1.890 56.503 54.840 -0.378 0.000 0.751 69 L CB -0.546 41.256 42.059 -0.429 0.000 0.889 69 L HN 0.103 nan 8.230 nan 0.000 0.432 70 L N -0.498 120.311 121.223 -0.689 0.000 2.265 70 L HA -0.123 4.218 4.340 0.001 0.000 0.215 70 L C 2.675 179.364 176.870 -0.302 0.000 1.117 70 L CA 1.032 55.449 54.840 -0.705 0.000 0.782 70 L CB -0.980 40.389 42.059 -1.151 0.000 0.914 70 L HN 0.558 nan 8.230 nan 0.000 0.441 71 S N -0.915 114.671 115.700 -0.190 0.000 2.461 71 S HA -0.039 4.432 4.470 0.001 0.000 0.228 71 S C 1.298 175.890 174.600 -0.015 0.000 1.005 71 S CA 0.657 58.825 58.200 -0.053 0.000 0.942 71 S CB -0.024 63.160 63.200 -0.026 0.000 0.776 71 S HN 0.257 nan 8.310 nan 0.000 0.514 72 S N 0.296 115.980 115.700 -0.027 0.000 2.499 72 S HA 0.540 5.010 4.470 0.001 0.000 0.279 72 S C 1.327 175.934 174.600 0.013 0.000 1.219 72 S CA 0.366 58.602 58.200 0.060 0.000 1.062 72 S CB 1.418 64.760 63.200 0.235 0.000 0.978 72 S HN 0.535 nan 8.310 nan 0.000 0.489 73 K N 4.244 124.677 120.400 0.056 0.000 2.097 73 K HA -0.106 4.214 4.320 0.001 0.000 0.206 73 K C 1.577 178.207 176.600 0.050 0.000 1.049 73 K CA 2.243 58.555 56.287 0.041 0.000 0.933 73 K CB -1.327 31.206 32.500 0.055 0.000 0.717 73 K HN 0.784 nan 8.250 nan 0.000 0.442 74 N N -0.143 118.638 118.700 0.135 0.000 2.354 74 N HA 0.035 4.775 4.740 0.001 0.000 0.179 74 N C 2.070 177.592 175.510 0.020 0.000 1.021 74 N CA 1.063 54.236 53.050 0.204 0.000 0.887 74 N CB -0.229 38.506 38.487 0.414 0.000 0.974 74 N HN 0.502 nan 8.380 nan 0.000 0.437 75 G N 0.493 109.158 108.800 -0.224 0.000 2.402 75 G HA2 -0.178 3.783 3.960 0.001 0.000 0.216 75 G HA3 -0.178 3.783 3.960 0.001 0.000 0.216 75 G C 1.632 176.146 174.900 -0.642 0.000 1.162 75 G CA 1.203 45.650 45.100 -1.088 0.000 0.777 75 G HN 0.288 nan 8.290 nan 0.000 0.539 76 V N -0.696 119.019 119.914 -0.331 0.000 2.358 76 V HA 0.129 4.250 4.120 0.001 0.000 0.246 76 V C 2.939 178.996 176.094 -0.063 0.000 1.047 76 V CA 1.839 64.034 62.300 -0.175 0.000 1.035 76 V CB -1.028 30.731 31.823 -0.106 0.000 0.658 76 V HN 0.393 nan 8.190 nan 0.000 0.452 77 A N 1.013 123.802 122.820 -0.052 0.000 1.883 77 A HA -0.054 4.267 4.320 0.001 0.000 0.217 77 A C 2.545 180.170 177.584 0.068 0.000 1.186 77 A CA 2.934 54.980 52.037 0.015 0.000 0.624 77 A CB -1.267 17.756 19.000 0.039 0.000 0.822 77 A HN 1.045 nan 8.150 nan 0.000 0.444 78 A N -1.494 121.336 122.820 0.017 0.000 1.877 78 A HA -0.032 4.288 4.320 0.001 0.000 0.216 78 A C 2.062 179.723 177.584 0.128 0.000 1.186 78 A CA 1.718 53.838 52.037 0.139 0.000 0.620 78 A CB -0.691 18.402 19.000 0.155 0.000 0.822 78 A HN 0.635 nan 8.150 nan 0.000 0.443 79 F N 0.090 119.795 119.950 -0.409 0.000 2.186 79 F HA -0.109 4.419 4.527 0.001 0.000 0.299 79 F C 2.259 177.967 175.800 -0.153 0.000 1.090 79 F CA 1.651 59.276 58.000 -0.626 0.000 1.307 79 F CB -0.658 37.891 39.000 -0.751 0.000 1.019 79 F HN 0.521 nan 8.300 nan 0.000 0.489 80 H N 0.052 119.034 119.070 -0.146 0.000 2.319 80 H HA -0.183 4.374 4.556 0.001 0.000 0.297 80 H C 2.086 177.341 175.328 -0.123 0.000 1.097 80 H CA 1.790 57.740 56.048 -0.164 0.000 1.285 80 H CB -0.239 29.480 29.762 -0.071 0.000 1.368 80 H HN 0.321 nan 8.280 nan 0.000 0.495 81 A N 0.371 123.242 122.820 0.085 0.000 1.930 81 A HA -0.143 4.178 4.320 0.001 0.000 0.217 81 A C 2.348 179.944 177.584 0.020 0.000 1.175 81 A CA 1.131 53.216 52.037 0.079 0.000 0.627 81 A CB -1.052 18.050 19.000 0.171 0.000 0.815 81 A HN 0.520 nan 8.150 nan 0.000 0.443 82 F N 0.569 120.493 119.950 -0.043 0.000 2.146 82 F HA -0.059 4.469 4.527 0.001 0.000 0.298 82 F C 1.801 177.476 175.800 -0.208 0.000 1.096 82 F CA 1.444 59.433 58.000 -0.018 0.000 1.275 82 F CB -0.183 38.967 39.000 0.250 0.000 1.008 82 F HN 0.119 nan 8.300 nan 0.000 0.480 83 L N 0.140 121.099 121.223 -0.441 0.000 2.141 83 L HA -0.200 4.140 4.340 0.001 0.000 0.209 83 L C 2.439 178.974 176.870 -0.559 0.000 1.094 83 L CA 1.248 55.737 54.840 -0.585 0.000 0.763 83 L CB -0.703 40.984 42.059 -0.619 0.000 0.908 83 L HN 0.102 nan 8.230 nan 0.000 0.437 84 K N -0.117 119.965 120.400 -0.531 0.000 2.074 84 K HA -0.208 4.113 4.320 0.001 0.000 0.209 84 K C 2.112 178.311 176.600 -0.668 0.000 1.048 84 K CA 2.086 58.074 56.287 -0.498 0.000 0.926 84 K CB -0.283 32.003 32.500 -0.357 0.000 0.713 84 K HN 0.466 nan 8.250 nan 0.000 0.444 85 T N -1.282 112.902 114.554 -0.617 0.000 2.962 85 T HA -0.081 4.269 4.350 0.001 0.000 0.270 85 T C 1.214 175.448 174.700 -0.776 0.000 1.088 85 T CA 0.968 62.672 62.100 -0.661 0.000 1.127 85 T CB -0.033 68.579 68.868 -0.427 0.000 0.883 85 T HN 0.256 nan 8.240 nan 0.000 0.493 86 E N 0.230 120.002 120.200 -0.712 0.000 2.465 86 E HA 0.285 4.636 4.350 0.001 0.000 0.195 86 E C -0.569 175.927 176.600 -0.173 0.000 1.028 86 E CA -0.561 55.600 56.400 -0.397 0.000 0.899 86 E CB -0.161 29.316 29.700 -0.373 0.000 1.032 86 E HN 0.542 nan 8.360 nan 0.000 0.468 87 F N 0.761 120.597 119.950 -0.190 0.000 3.067 87 F HA -0.263 4.265 4.527 0.001 0.000 0.279 87 F C 1.138 176.861 175.800 -0.128 0.000 0.945 87 F CA 0.941 58.858 58.000 -0.138 0.000 0.948 87 F CB -2.315 36.626 39.000 -0.098 0.000 0.898 87 F HN 0.095 nan 8.300 nan 0.000 0.746 88 S N -0.504 115.135 115.700 -0.102 0.000 2.847 88 S HA 0.081 4.552 4.470 0.001 0.000 0.254 88 S C 1.630 176.146 174.600 -0.140 0.000 1.039 88 S CA 0.190 58.334 58.200 -0.093 0.000 1.113 88 S CB 0.096 63.228 63.200 -0.113 0.000 1.092 88 S HN 0.457 nan 8.310 nan 0.000 0.620 89 E N 2.318 122.401 120.200 -0.195 0.000 2.347 89 E HA -0.169 4.181 4.350 0.001 0.000 0.196 89 E C 1.550 178.121 176.600 -0.048 0.000 1.008 89 E CA 1.093 57.337 56.400 -0.260 0.000 0.852 89 E CB -0.524 28.860 29.700 -0.526 0.000 0.783 89 E HN 0.843 nan 8.360 nan 0.000 0.505 90 E N 1.764 121.990 120.200 0.044 0.000 2.160 90 E HA -0.232 4.118 4.350 0.001 0.000 0.195 90 E C 1.227 177.918 176.600 0.152 0.000 0.991 90 E CA 1.100 57.610 56.400 0.183 0.000 0.810 90 E CB -0.533 29.282 29.700 0.192 0.000 0.742 90 E HN 0.175 nan 8.360 nan 0.000 0.466 91 N N 0.916 119.666 118.700 0.084 0.000 2.120 91 N HA -0.126 4.614 4.740 0.001 0.000 0.188 91 N C 1.866 177.465 175.510 0.149 0.000 1.024 91 N CA 1.107 54.227 53.050 0.117 0.000 0.852 91 N CB -0.467 38.069 38.487 0.081 0.000 1.003 91 N HN 0.204 nan 8.380 nan 0.000 0.424 92 L N 1.761 123.035 121.223 0.085 0.000 2.156 92 L HA 0.014 4.354 4.340 0.001 0.000 0.208 92 L C 1.766 178.728 176.870 0.153 0.000 1.095 92 L CA 1.502 56.413 54.840 0.119 0.000 0.770 92 L CB -0.583 41.505 42.059 0.049 0.000 0.914 92 L HN 0.127 nan 8.230 nan 0.000 0.439 93 E N -1.330 118.951 120.200 0.136 0.000 2.106 93 E HA -0.253 4.098 4.350 0.001 0.000 0.192 93 E C 1.973 178.439 176.600 -0.222 0.000 0.984 93 E CA 1.326 57.787 56.400 0.101 0.000 0.806 93 E CB -0.272 29.605 29.700 0.295 0.000 0.750 93 E HN 0.499 nan 8.360 nan 0.000 0.458 94 F N 0.155 119.721 119.950 -0.640 0.000 2.113 94 F HA -0.179 4.349 4.527 0.001 0.000 0.297 94 F C 1.971 177.478 175.800 -0.487 0.000 1.103 94 F CA 1.387 58.716 58.000 -1.119 0.000 1.248 94 F CB -0.608 37.874 39.000 -0.864 0.000 0.999 94 F HN 0.061 nan 8.300 nan 0.000 0.475 95 W N 1.133 122.119 121.300 -0.522 0.000 2.318 95 W HA -0.247 4.414 4.660 0.001 0.000 0.313 95 W C 2.171 178.458 176.519 -0.388 0.000 1.221 95 W CA 2.601 59.671 57.345 -0.459 0.000 1.266 95 W CB -0.495 28.851 29.460 -0.191 0.000 1.150 95 W HN 0.083 nan 8.180 nan 0.000 0.496 96 L N -0.153 121.081 121.223 0.018 0.000 2.056 96 L HA -0.185 4.156 4.340 0.001 0.000 0.207 96 L C 2.716 179.467 176.870 -0.199 0.000 1.078 96 L CA 1.279 56.108 54.840 -0.019 0.000 0.749 96 L CB -1.374 40.730 42.059 0.076 0.000 0.901 96 L HN 0.071 nan 8.230 nan 0.000 0.433 97 A N -0.510 122.157 122.820 -0.256 0.000 1.883 97 A HA -0.271 4.050 4.320 0.001 0.000 0.217 97 A C 2.426 179.807 177.584 -0.339 0.000 1.186 97 A CA 2.078 53.966 52.037 -0.248 0.000 0.624 97 A CB -1.289 17.578 19.000 -0.222 0.000 0.822 97 A HN 0.555 nan 8.150 nan 0.000 0.444 98 C N -0.581 118.341 119.300 -0.630 0.000 2.413 98 C HA -0.098 4.363 4.460 0.001 0.000 0.276 98 C C 2.685 177.476 174.990 -0.332 0.000 1.248 98 C CA 1.139 59.836 59.018 -0.536 0.000 1.742 98 C CB -1.194 26.059 27.740 -0.811 0.000 2.017 98 C HN 0.593 nan 8.230 nan 0.000 0.481 99 E N 0.832 120.729 120.200 -0.505 0.000 2.110 99 E HA -0.144 4.206 4.350 0.001 0.000 0.193 99 E C 2.133 178.614 176.600 -0.199 0.000 0.988 99 E CA 1.117 57.270 56.400 -0.412 0.000 0.804 99 E CB -0.402 28.991 29.700 -0.511 0.000 0.745 99 E HN 0.635 nan 8.360 nan 0.000 0.458 100 E N 0.270 120.388 120.200 -0.138 0.000 2.072 100 E HA -0.125 4.225 4.350 0.001 0.000 0.191 100 E C 1.914 178.502 176.600 -0.021 0.000 0.985 100 E CA 0.315 56.677 56.400 -0.062 0.000 0.801 100 E CB -0.627 29.054 29.700 -0.032 0.000 0.750 100 E HN 0.246 nan 8.360 nan 0.000 0.452 101 F N 2.378 122.260 119.950 -0.113 0.000 2.120 101 F HA -0.225 4.302 4.527 0.001 0.000 0.300 101 F C 1.877 177.652 175.800 -0.042 0.000 1.095 101 F CA 1.661 59.630 58.000 -0.052 0.000 1.249 101 F CB 0.030 39.011 39.000 -0.033 0.000 0.995 101 F HN -0.093 nan 8.300 nan 0.000 0.480 102 K N 0.069 120.417 120.400 -0.087 0.000 2.442 102 K HA -0.113 4.207 4.320 0.001 0.000 0.198 102 K C 1.573 178.053 176.600 -0.200 0.000 1.042 102 K CA 1.019 57.214 56.287 -0.153 0.000 0.958 102 K CB -0.105 32.350 32.500 -0.074 0.000 0.766 102 K HN 0.374 nan 8.250 nan 0.000 0.474 103 K N 0.426 120.717 120.400 -0.182 0.000 2.393 103 K HA 0.130 4.450 4.320 0.001 0.000 0.193 103 K C 0.363 176.865 176.600 -0.162 0.000 1.026 103 K CA 0.138 56.341 56.287 -0.141 0.000 1.064 103 K CB 0.297 32.737 32.500 -0.100 0.000 0.833 103 K HN 0.075 nan 8.250 nan 0.000 0.521 104 I N 1.989 122.410 120.570 -0.248 0.000 2.496 104 I HA 0.024 4.195 4.170 0.001 0.000 0.285 104 I C 1.381 177.374 176.117 -0.206 0.000 1.080 104 I CA 0.003 61.168 61.300 -0.226 0.000 1.404 104 I CB 0.815 38.643 38.000 -0.287 0.000 1.403 104 I HN 0.047 nan 8.210 nan 0.000 0.539 105 R N 2.785 123.207 120.500 -0.129 0.000 2.225 105 R HA 0.088 4.429 4.340 0.001 0.000 0.194 105 R C 0.880 177.133 176.300 -0.078 0.000 0.957 105 R CA 0.121 56.161 56.100 -0.100 0.000 1.042 105 R CB 0.233 30.490 30.300 -0.073 0.000 1.004 105 R HN 0.651 nan 8.270 nan 0.000 0.509 106 S N 0.917 116.577 115.700 -0.066 0.000 2.516 106 S HA 0.212 4.683 4.470 0.001 0.000 0.282 106 S C 1.334 175.910 174.600 -0.040 0.000 1.286 106 S CA 0.061 58.237 58.200 -0.041 0.000 1.066 106 S CB 1.434 64.619 63.200 -0.026 0.000 0.884 106 S HN 0.318 nan 8.310 nan 0.000 0.491 107 A N 4.573 127.378 122.820 -0.025 0.000 1.883 107 A HA -0.104 4.217 4.320 0.001 0.000 0.217 107 A C 2.401 179.994 177.584 0.014 0.000 1.186 107 A CA 2.392 54.423 52.037 -0.011 0.000 0.624 107 A CB -1.870 17.127 19.000 -0.005 0.000 0.822 107 A HN 1.109 nan 8.150 nan 0.000 0.444 108 T N -1.671 112.894 114.554 0.018 0.000 2.777 108 T HA -0.122 4.229 4.350 0.001 0.000 0.266 108 T C 1.788 176.521 174.700 0.055 0.000 1.040 108 T CA 1.560 63.683 62.100 0.039 0.000 1.141 108 T CB -0.326 68.560 68.868 0.030 0.000 0.868 108 T HN 0.541 nan 8.240 nan 0.000 0.444 109 K N 0.867 121.287 120.400 0.033 0.000 2.148 109 K HA 0.171 4.491 4.320 0.001 0.000 0.204 109 K C 2.263 178.905 176.600 0.069 0.000 1.050 109 K CA 0.783 57.096 56.287 0.044 0.000 0.942 109 K CB -0.394 32.113 32.500 0.011 0.000 0.724 109 K HN 0.311 nan 8.250 nan 0.000 0.446 110 L N 0.482 121.721 121.223 0.027 0.000 2.027 110 L HA -0.194 4.147 4.340 0.001 0.000 0.206 110 L C 2.583 179.611 176.870 0.263 0.000 1.074 110 L CA 1.265 56.142 54.840 0.061 0.000 0.745 110 L CB -0.539 41.487 42.059 -0.055 0.000 0.898 110 L HN 0.199 nan 8.230 nan 0.000 0.433 111 A N -0.637 122.282 122.820 0.166 0.000 1.858 111 A HA -0.279 4.042 4.320 0.001 0.000 0.216 111 A C 2.531 180.282 177.584 0.277 0.000 1.190 111 A CA 2.197 54.337 52.037 0.172 0.000 0.617 111 A CB -1.013 18.080 19.000 0.155 0.000 0.827 111 A HN 0.439 nan 8.150 nan 0.000 0.443 112 S N -0.451 115.400 115.700 0.250 0.000 2.359 112 S HA -0.299 4.172 4.470 0.001 0.000 0.223 112 S C 2.214 176.968 174.600 0.256 0.000 1.039 112 S CA 2.129 60.472 58.200 0.238 0.000 1.042 112 S CB -0.398 62.889 63.200 0.145 0.000 0.915 112 S HN 0.521 nan 8.310 nan 0.000 0.439 113 R N 1.208 121.871 120.500 0.272 0.000 2.096 113 R HA 0.149 4.490 4.340 0.001 0.000 0.235 113 R C 2.398 178.891 176.300 0.323 0.000 1.127 113 R CA 1.616 57.907 56.100 0.319 0.000 0.968 113 R CB -1.133 29.412 30.300 0.408 0.000 0.861 113 R HN 0.508 nan 8.270 nan 0.000 0.440 114 A N -0.240 122.788 122.820 0.346 0.000 1.933 114 A HA -0.167 4.153 4.320 0.001 0.000 0.218 114 A C 1.841 179.541 177.584 0.194 0.000 1.175 114 A CA 1.571 53.729 52.037 0.201 0.000 0.628 114 A CB -0.767 18.249 19.000 0.027 0.000 0.814 114 A HN 0.456 nan 8.150 nan 0.000 0.444 115 H N -0.435 118.752 119.070 0.195 0.000 2.389 115 H HA -0.083 4.474 4.556 0.001 0.000 0.299 115 H C 2.195 177.646 175.328 0.205 0.000 1.081 115 H CA 1.764 57.914 56.048 0.169 0.000 1.345 115 H CB -0.104 29.716 29.762 0.096 0.000 1.393 115 H HN 0.684 nan 8.280 nan 0.000 0.520 116 Q N 0.127 120.097 119.800 0.282 0.000 2.079 116 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 116 Q C 2.515 178.610 176.000 0.158 0.000 0.974 116 Q CA 0.967 56.879 55.803 0.182 0.000 0.840 116 Q CB 0.147 28.970 28.738 0.143 0.000 0.898 116 Q HN 0.416 nan 8.270 nan 0.000 0.430 117 I N -0.029 120.650 120.570 0.181 0.000 2.179 117 I HA -0.262 3.909 4.170 0.001 0.000 0.242 117 I C 2.118 178.383 176.117 0.246 0.000 1.088 117 I CA 0.931 62.337 61.300 0.176 0.000 1.357 117 I CB -0.253 37.662 38.000 -0.142 0.000 1.051 117 I HN 0.161 nan 8.210 nan 0.000 0.409 118 F N 2.104 122.167 119.950 0.188 0.000 2.043 118 F HA -0.309 4.219 4.527 0.001 0.000 0.297 118 F C 2.463 178.317 175.800 0.091 0.000 1.118 118 F CA 2.104 60.218 58.000 0.190 0.000 1.202 118 F CB -0.320 38.784 39.000 0.173 0.000 0.965 118 F HN 0.046 nan 8.300 nan 0.000 0.482 119 E N -0.610 119.728 120.200 0.231 0.000 2.204 119 E HA -0.249 4.102 4.350 0.001 0.000 0.195 119 E C 2.053 178.589 176.600 -0.107 0.000 0.990 119 E CA 1.246 57.682 56.400 0.061 0.000 0.821 119 E CB -0.209 29.570 29.700 0.131 0.000 0.750 119 E HN 0.617 nan 8.360 nan 0.000 0.477 120 E N -0.702 119.391 120.200 -0.180 0.000 2.190 120 E HA -0.074 4.277 4.350 0.001 0.000 0.191 120 E C 0.884 177.125 176.600 -0.597 0.000 0.978 120 E CA 0.684 56.805 56.400 -0.464 0.000 0.839 120 E CB 0.267 29.544 29.700 -0.705 0.000 0.787 120 E HN 0.178 nan 8.360 nan 0.000 0.473 121 F N -0.999 118.857 119.950 -0.157 0.000 2.778 121 F HA 0.251 4.779 4.527 0.001 0.000 0.314 121 F C 1.578 177.125 175.800 -0.420 0.000 1.073 121 F CA -0.263 57.583 58.000 -0.257 0.000 1.218 121 F CB 0.681 39.532 39.000 -0.247 0.000 1.037 121 F HN 0.027 nan 8.300 nan 0.000 0.594 122 I N -0.602 119.764 120.570 -0.340 0.000 3.883 122 I HA 0.099 4.270 4.170 0.001 0.000 0.305 122 I C 1.010 176.727 176.117 -0.666 0.000 1.247 122 I CA 0.223 61.210 61.300 -0.523 0.000 1.350 122 I CB -0.691 37.019 38.000 -0.483 0.000 1.194 122 I HN 0.116 nan 8.210 nan 0.000 0.441 123 C N 0.852 119.652 119.300 -0.833 0.000 2.520 123 C HA 0.508 4.969 4.460 0.001 0.000 0.376 123 C C 1.376 176.205 174.990 -0.269 0.000 1.268 123 C CA -0.833 57.797 59.018 -0.646 0.000 2.414 123 C CB 0.821 28.278 27.740 -0.472 0.000 2.521 123 C HN 0.408 nan 8.230 nan 0.000 0.618 124 S N 1.966 117.588 115.700 -0.130 0.000 2.563 124 S HA 0.388 4.859 4.470 0.001 0.000 0.294 124 S C 1.089 175.651 174.600 -0.063 0.000 1.279 124 S CA 1.577 59.737 58.200 -0.066 0.000 1.069 124 S CB -0.601 62.595 63.200 -0.008 0.000 0.828 124 S HN 2.505 nan 8.310 nan 0.000 0.497 125 E N 0.001 120.164 120.200 -0.062 0.000 2.868 125 E HA -0.165 4.186 4.350 0.001 0.000 0.278 125 E C 0.268 176.822 176.600 -0.076 0.000 1.009 125 E CA 1.139 57.506 56.400 -0.056 0.000 0.856 125 E CB -2.479 27.200 29.700 -0.035 0.000 1.428 125 E HN 1.808 nan 8.360 nan 0.000 0.423 126 A N 0.299 123.051 122.820 -0.113 0.000 2.498 126 A HA 0.520 4.840 4.320 0.001 0.000 0.239 126 A C 0.117 177.628 177.584 -0.122 0.000 1.068 126 A CA -0.208 51.745 52.037 -0.140 0.000 0.766 126 A CB 0.285 19.166 19.000 -0.199 0.000 1.003 126 A HN 0.278 nan 8.150 nan 0.000 0.497 127 P HA -0.136 nan 4.420 nan 0.000 0.218 127 P C 0.346 177.581 177.300 -0.109 0.000 1.146 127 P CA 1.532 64.565 63.100 -0.113 0.000 0.813 127 P CB 0.147 31.769 31.700 -0.129 0.000 0.778 128 K N -0.282 120.024 120.400 -0.157 0.000 2.934 128 K HA 0.144 4.465 4.320 0.001 0.000 0.210 128 K C 0.078 176.687 176.600 0.015 0.000 1.122 128 K CA -0.301 55.943 56.287 -0.072 0.000 1.033 128 K CB 0.519 32.928 32.500 -0.151 0.000 0.779 128 K HN 0.091 nan 8.250 nan 0.000 0.459 129 E N 2.168 122.337 120.200 -0.052 0.000 2.480 129 E HA -0.018 4.332 4.350 0.001 0.000 0.258 129 E C 0.074 176.644 176.600 -0.050 0.000 0.984 129 E CA -0.206 56.149 56.400 -0.075 0.000 0.930 129 E CB 0.623 30.268 29.700 -0.092 0.000 0.936 129 E HN 0.087 nan 8.360 nan 0.000 0.466 130 V N 2.317 122.165 119.914 -0.110 0.000 3.036 130 V HA 0.240 4.360 4.120 0.001 0.000 0.308 130 V C 0.289 176.327 176.094 -0.094 0.000 1.070 130 V CA -1.011 61.223 62.300 -0.111 0.000 1.056 130 V CB 1.433 33.106 31.823 -0.249 0.000 1.084 130 V HN 0.628 nan 8.190 nan 0.000 0.471 131 N N 2.401 121.071 118.700 -0.050 0.000 2.719 131 N HA 0.392 5.133 4.740 0.001 0.000 0.243 131 N C -0.634 174.863 175.510 -0.021 0.000 1.104 131 N CA -0.400 52.634 53.050 -0.027 0.000 0.981 131 N CB -0.642 37.842 38.487 -0.004 0.000 1.290 131 N HN 0.851 nan 8.380 nan 0.000 0.513 132 I N -1.400 119.149 120.570 -0.036 0.000 3.002 132 I HA 0.650 4.821 4.170 0.001 0.000 0.310 132 I C -0.352 175.767 176.117 0.004 0.000 1.087 132 I CA -1.258 60.033 61.300 -0.015 0.000 1.017 132 I CB 1.753 39.732 38.000 -0.034 0.000 1.226 132 I HN 0.081 nan 8.210 nan 0.000 0.443 133 D N 0.990 121.407 120.400 0.028 0.000 2.383 133 D HA 0.083 4.724 4.640 0.001 0.000 0.248 133 D C 0.864 177.208 176.300 0.074 0.000 1.170 133 D CA 0.057 54.091 54.000 0.057 0.000 0.977 133 D CB 0.524 41.362 40.800 0.064 0.000 1.120 133 D HN 0.834 nan 8.370 nan 0.000 0.481 134 H N -0.714 118.365 119.070 0.015 0.000 2.319 134 H HA -0.153 4.404 4.556 0.001 0.000 0.299 134 H C 1.729 177.078 175.328 0.034 0.000 1.092 134 H CA 2.439 58.501 56.048 0.023 0.000 1.302 134 H CB 0.223 29.997 29.762 0.020 0.000 1.373 134 H HN 0.630 nan 8.280 nan 0.000 0.497 135 E N -0.819 119.431 120.200 0.084 0.000 2.051 135 E HA -0.160 4.191 4.350 0.001 0.000 0.192 135 E C 1.916 178.507 176.600 -0.015 0.000 0.991 135 E CA 1.713 58.129 56.400 0.027 0.000 0.799 135 E CB 0.030 29.778 29.700 0.081 0.000 0.748 135 E HN 0.583 nan 8.360 nan 0.000 0.449 136 T N 0.707 115.269 114.554 0.013 0.000 2.746 136 T HA -0.179 4.171 4.350 0.001 0.000 0.267 136 T C 1.859 176.575 174.700 0.026 0.000 1.039 136 T CA 1.371 63.487 62.100 0.027 0.000 1.142 136 T CB -0.249 68.646 68.868 0.045 0.000 0.866 136 T HN 0.177 nan 8.240 nan 0.000 0.444 137 R N 0.852 121.350 120.500 -0.003 0.000 2.073 137 R HA -0.102 4.239 4.340 0.001 0.000 0.234 137 R C 2.294 178.641 176.300 0.078 0.000 1.134 137 R CA 1.254 57.379 56.100 0.040 0.000 0.952 137 R CB -0.044 30.240 30.300 -0.028 0.000 0.850 137 R HN 0.226 nan 8.270 nan 0.000 0.433 138 E N 0.837 120.987 120.200 -0.084 0.000 2.106 138 E HA -0.166 4.184 4.350 0.001 0.000 0.192 138 E C 2.119 178.688 176.600 -0.053 0.000 0.984 138 E CA 0.899 57.240 56.400 -0.097 0.000 0.806 138 E CB -0.210 29.352 29.700 -0.230 0.000 0.750 138 E HN 0.404 nan 8.360 nan 0.000 0.458 139 L N 0.695 121.894 121.223 -0.039 0.000 2.017 139 L HA -0.189 4.152 4.340 0.001 0.000 0.208 139 L C 2.492 179.328 176.870 -0.057 0.000 1.073 139 L CA 1.598 56.415 54.840 -0.038 0.000 0.745 139 L CB -0.764 41.284 42.059 -0.018 0.000 0.894 139 L HN 0.137 nan 8.230 nan 0.000 0.432 140 T N -0.977 113.568 114.554 -0.015 0.000 2.684 140 T HA -0.266 4.084 4.350 0.001 0.000 0.267 140 T C 1.981 176.597 174.700 -0.140 0.000 1.036 140 T CA 1.420 63.496 62.100 -0.040 0.000 1.148 140 T CB -0.303 68.660 68.868 0.158 0.000 0.863 140 T HN 0.257 nan 8.240 nan 0.000 0.436 141 R N 0.610 121.039 120.500 -0.118 0.000 2.117 141 R HA -0.041 4.299 4.340 0.001 0.000 0.243 141 R C 2.358 178.467 176.300 -0.318 0.000 1.143 141 R CA 1.470 57.296 56.100 -0.457 0.000 0.968 141 R CB -0.306 29.804 30.300 -0.316 0.000 0.863 141 R HN 0.418 nan 8.270 nan 0.000 0.444 142 M N 0.384 119.873 119.600 -0.183 0.000 2.476 142 M HA -0.068 4.413 4.480 0.001 0.000 0.262 142 M C 0.896 177.108 176.300 -0.146 0.000 1.079 142 M CA 0.943 56.160 55.300 -0.138 0.000 1.104 142 M CB 0.035 32.583 32.600 -0.087 0.000 1.409 142 M HN 0.117 nan 8.290 nan 0.000 0.467 143 N N 0.412 119.000 118.700 -0.187 0.000 2.422 143 N HA 0.080 4.821 4.740 0.001 0.000 0.181 143 N C 1.631 177.001 175.510 -0.233 0.000 1.080 143 N CA 0.617 53.554 53.050 -0.189 0.000 0.893 143 N CB -0.076 38.283 38.487 -0.212 0.000 0.973 143 N HN 0.381 nan 8.380 nan 0.000 0.456 144 L N 0.960 121.992 121.223 -0.319 0.000 2.012 144 L HA -0.197 4.143 4.340 0.001 0.000 0.210 144 L C 2.619 179.299 176.870 -0.317 0.000 1.073 144 L CA 1.415 55.987 54.840 -0.447 0.000 0.748 144 L CB -0.451 41.191 42.059 -0.696 0.000 0.891 144 L HN 0.197 nan 8.230 nan 0.000 0.431 145 Q N -0.194 119.516 119.800 -0.150 0.000 2.124 145 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 145 Q C 1.151 177.150 176.000 -0.001 0.000 0.977 145 Q CA 1.890 57.701 55.803 0.012 0.000 0.850 145 Q CB 0.116 28.870 28.738 0.027 0.000 0.901 145 Q HN 0.569 nan 8.270 nan 0.000 0.429 146 T N -2.252 112.278 114.554 -0.040 0.000 3.275 146 T HA 0.626 4.977 4.350 0.001 0.000 0.265 146 T C -0.080 174.604 174.700 -0.027 0.000 0.978 146 T CA -0.088 61.997 62.100 -0.024 0.000 0.923 146 T CB 0.707 69.558 68.868 -0.029 0.000 1.126 146 T HN 0.285 nan 8.240 nan 0.000 0.538 147 A N 2.268 125.076 122.820 -0.019 0.000 2.548 147 A HA 0.513 4.833 4.320 0.001 0.000 0.247 147 A C 1.012 178.631 177.584 0.058 0.000 1.067 147 A CA -0.099 51.950 52.037 0.020 0.000 0.757 147 A CB -0.184 18.884 19.000 0.113 0.000 0.996 147 A HN 0.767 nan 8.150 nan 0.000 0.504 148 T N -1.003 113.581 114.554 0.050 0.000 2.919 148 T HA 0.618 4.969 4.350 0.001 0.000 0.282 148 T C 1.184 175.935 174.700 0.084 0.000 1.020 148 T CA -0.048 62.066 62.100 0.022 0.000 0.994 148 T CB 1.328 70.192 68.868 -0.005 0.000 1.180 148 T HN 1.241 nan 8.240 nan 0.000 0.566 149 A N 0.362 123.169 122.820 -0.021 0.000 2.178 149 A HA 0.071 4.392 4.320 0.001 0.000 0.218 149 A C 2.141 179.807 177.584 0.137 0.000 1.157 149 A CA 1.653 53.673 52.037 -0.027 0.000 0.689 149 A CB -1.429 17.504 19.000 -0.113 0.000 0.787 149 A HN 1.097 nan 8.150 nan 0.000 0.465 150 T N -4.887 109.722 114.554 0.091 0.000 3.163 150 T HA 0.004 4.354 4.350 0.001 0.000 0.252 150 T C 1.464 176.179 174.700 0.024 0.000 1.056 150 T CA 0.553 62.691 62.100 0.063 0.000 0.947 150 T CB -0.994 67.883 68.868 0.016 0.000 1.016 150 T HN 0.376 nan 8.240 nan 0.000 0.554 151 C N 0.945 120.256 119.300 0.018 0.000 2.401 151 C HA -0.029 4.432 4.460 0.001 0.000 0.276 151 C C 1.504 176.176 174.990 -0.529 0.000 1.233 151 C CA 0.607 59.436 59.018 -0.315 0.000 1.753 151 C CB -1.558 25.865 27.740 -0.527 0.000 2.029 151 C HN 0.685 nan 8.230 nan 0.000 0.478 152 F N 0.623 120.552 119.950 -0.034 0.000 2.639 152 F HA 0.220 4.748 4.527 0.001 0.000 0.300 152 F C 1.585 177.388 175.800 0.006 0.000 1.109 152 F CA 0.035 58.024 58.000 -0.019 0.000 1.335 152 F CB -0.440 38.484 39.000 -0.127 0.000 1.014 152 F HN 0.157 nan 8.300 nan 0.000 0.537 153 D N 0.819 121.277 120.400 0.098 0.000 2.117 153 D HA -0.169 4.472 4.640 0.001 0.000 0.197 153 D C 2.395 178.756 176.300 0.102 0.000 0.987 153 D CA 1.433 55.477 54.000 0.074 0.000 0.829 153 D CB -0.266 40.559 40.800 0.040 0.000 0.961 153 D HN 0.256 nan 8.370 nan 0.000 0.460 154 A N 1.069 123.949 122.820 0.099 0.000 1.858 154 A HA -0.069 4.252 4.320 0.001 0.000 0.216 154 A C 2.323 180.002 177.584 0.158 0.000 1.190 154 A CA 2.466 54.566 52.037 0.104 0.000 0.617 154 A CB -0.847 18.197 19.000 0.075 0.000 0.827 154 A HN 0.242 nan 8.150 nan 0.000 0.443 155 A N -1.156 121.801 122.820 0.230 0.000 1.898 155 A HA -0.199 4.122 4.320 0.001 0.000 0.216 155 A C 2.209 180.078 177.584 0.474 0.000 1.181 155 A CA 1.743 53.976 52.037 0.326 0.000 0.620 155 A CB -0.593 18.660 19.000 0.423 0.000 0.819 155 A HN 0.650 nan 8.150 nan 0.000 0.442 156 Q N -0.646 119.380 119.800 0.376 0.000 2.084 156 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 156 Q C 2.065 178.220 176.000 0.258 0.000 0.978 156 Q CA 1.565 57.482 55.803 0.190 0.000 0.844 156 Q CB -0.450 28.206 28.738 -0.136 0.000 0.898 156 Q HN 0.620 nan 8.270 nan 0.000 0.426 157 G N 0.914 109.833 108.800 0.200 0.000 2.402 157 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 157 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 157 G C 1.450 176.460 174.900 0.184 0.000 1.162 157 G CA 0.500 45.710 45.100 0.184 0.000 0.777 157 G HN 0.154 nan 8.290 nan 0.000 0.539 158 K N 0.728 121.233 120.400 0.175 0.000 2.057 158 K HA -0.093 4.227 4.320 0.001 0.000 0.207 158 K C 2.884 179.586 176.600 0.169 0.000 1.049 158 K CA 1.782 58.155 56.287 0.144 0.000 0.931 158 K CB -1.088 31.484 32.500 0.119 0.000 0.714 158 K HN 0.537 nan 8.250 nan 0.000 0.440 159 T N -0.817 113.883 114.554 0.243 0.000 2.821 159 T HA -0.106 4.245 4.350 0.001 0.000 0.267 159 T C 2.073 176.925 174.700 0.253 0.000 1.046 159 T CA 0.878 63.136 62.100 0.263 0.000 1.139 159 T CB -0.086 69.031 68.868 0.414 0.000 0.871 159 T HN 0.186 nan 8.240 nan 0.000 0.454 160 R N 1.158 121.837 120.500 0.298 0.000 2.080 160 R HA -0.134 4.207 4.340 0.001 0.000 0.236 160 R C 2.449 178.855 176.300 0.177 0.000 1.137 160 R CA 2.113 58.364 56.100 0.251 0.000 0.943 160 R CB -1.014 29.467 30.300 0.302 0.000 0.846 160 R HN 0.418 nan 8.270 nan 0.000 0.431 161 T N 1.800 116.437 114.554 0.138 0.000 2.720 161 T HA -0.161 4.190 4.350 0.001 0.000 0.268 161 T C 1.845 176.574 174.700 0.047 0.000 1.037 161 T CA 1.476 63.621 62.100 0.076 0.000 1.144 161 T CB -0.181 68.732 68.868 0.076 0.000 0.864 161 T HN 0.187 nan 8.240 nan 0.000 0.444 162 L N 0.058 121.325 121.223 0.073 0.000 2.012 162 L HA -0.135 4.206 4.340 0.001 0.000 0.210 162 L C 2.748 179.647 176.870 0.049 0.000 1.073 162 L CA 1.515 56.391 54.840 0.059 0.000 0.748 162 L CB -0.444 41.660 42.059 0.074 0.000 0.891 162 L HN 0.329 nan 8.230 nan 0.000 0.431 163 M N -1.018 118.626 119.600 0.073 0.000 2.086 163 M HA -0.250 4.231 4.480 0.001 0.000 0.261 163 M C 2.250 178.475 176.300 -0.126 0.000 1.067 163 M CA 1.820 57.176 55.300 0.094 0.000 1.116 163 M CB -0.437 32.328 32.600 0.275 0.000 1.348 163 M HN 0.234 nan 8.290 nan 0.000 0.407 164 E N 0.954 120.945 120.200 -0.349 0.000 2.152 164 E HA -0.176 4.175 4.350 0.001 0.000 0.192 164 E C 2.153 178.627 176.600 -0.210 0.000 0.983 164 E CA 1.677 57.688 56.400 -0.649 0.000 0.818 164 E CB 0.129 29.492 29.700 -0.560 0.000 0.758 164 E HN 0.428 nan 8.360 nan 0.000 0.467 165 K N 0.274 120.621 120.400 -0.088 0.000 2.137 165 K HA -0.014 4.307 4.320 0.001 0.000 0.202 165 K C 1.638 178.238 176.600 0.000 0.000 1.052 165 K CA 1.713 57.985 56.287 -0.025 0.000 0.961 165 K CB -1.243 31.256 32.500 -0.003 0.000 0.741 165 K HN 0.440 nan 8.250 nan 0.000 0.452 166 D N 0.124 120.535 120.400 0.019 0.000 2.628 166 D HA -0.021 4.620 4.640 0.001 0.000 0.258 166 D C 2.354 178.712 176.300 0.097 0.000 1.165 166 D CA 1.752 55.783 54.000 0.051 0.000 0.991 166 D CB -0.543 40.290 40.800 0.054 0.000 1.104 166 D HN 0.544 nan 8.370 nan 0.000 0.438 167 S N -1.177 114.618 115.700 0.158 0.000 2.406 167 S HA -0.047 4.424 4.470 0.001 0.000 0.224 167 S C 2.043 176.879 174.600 0.393 0.000 1.030 167 S CA 1.353 59.745 58.200 0.321 0.000 0.958 167 S CB -0.674 62.718 63.200 0.320 0.000 0.811 167 S HN 0.575 nan 8.310 nan 0.000 0.489 168 Y N 4.495 124.840 120.300 0.074 0.000 2.114 168 Y HA -0.010 4.540 4.550 0.001 0.000 0.282 168 Y C -1.175 174.671 175.900 -0.090 0.000 1.165 168 Y CA 1.326 59.325 58.100 -0.168 0.000 1.148 168 Y CB -1.624 36.396 38.460 -0.734 0.000 0.972 168 Y HN 0.250 nan 8.280 nan 0.000 0.504 169 P HA -0.088 nan 4.420 nan 0.000 0.219 169 P C 1.198 178.369 177.300 -0.215 0.000 1.150 169 P CA 2.007 64.897 63.100 -0.350 0.000 0.814 169 P CB -0.017 31.579 31.700 -0.173 0.000 0.787 170 R N -1.860 118.607 120.500 -0.056 0.000 2.115 170 R HA -0.031 4.309 4.340 0.001 0.000 0.226 170 R C 2.101 178.283 176.300 -0.196 0.000 1.100 170 R CA 0.775 56.889 56.100 0.023 0.000 0.980 170 R CB -1.048 29.411 30.300 0.264 0.000 0.875 170 R HN 0.153 nan 8.270 nan 0.000 0.445 171 F N 1.328 120.895 119.950 -0.637 0.000 2.126 171 F HA -0.146 4.381 4.527 0.001 0.000 0.299 171 F C 1.510 176.954 175.800 -0.593 0.000 1.096 171 F CA 1.490 58.825 58.000 -1.110 0.000 1.255 171 F CB -0.119 38.491 39.000 -0.651 0.000 0.997 171 F HN -0.098 nan 8.300 nan 0.000 0.479 172 L N 0.246 121.088 121.223 -0.634 0.000 2.217 172 L HA -0.069 4.272 4.340 0.001 0.000 0.211 172 L C 2.616 179.326 176.870 -0.266 0.000 1.107 172 L CA 1.266 55.724 54.840 -0.636 0.000 0.783 172 L CB -1.164 40.538 42.059 -0.596 0.000 0.919 172 L HN 0.167 nan 8.230 nan 0.000 0.442 173 K N 0.484 120.753 120.400 -0.218 0.000 2.459 173 K HA 0.064 4.385 4.320 0.001 0.000 0.193 173 K C 1.181 177.744 176.600 -0.061 0.000 1.030 173 K CA 0.733 56.962 56.287 -0.096 0.000 1.026 173 K CB -0.745 31.721 32.500 -0.058 0.000 0.809 173 K HN 0.504 nan 8.250 nan 0.000 0.504 174 S N 0.320 115.948 115.700 -0.121 0.000 2.584 174 S HA 0.242 4.713 4.470 0.001 0.000 0.270 174 S C -1.774 172.825 174.600 -0.002 0.000 1.346 174 S CA -0.572 57.611 58.200 -0.028 0.000 1.018 174 S CB 1.416 64.584 63.200 -0.054 0.000 0.899 174 S HN 0.130 nan 8.310 nan 0.000 0.542 175 P HA 0.032 nan 4.420 nan 0.000 0.215 175 P C 1.689 179.002 177.300 0.021 0.000 1.157 175 P CA 1.738 64.853 63.100 0.026 0.000 0.859 175 P CB -0.303 31.424 31.700 0.046 0.000 0.786 176 A N -1.397 121.459 122.820 0.060 0.000 1.948 176 A HA -0.256 4.064 4.320 0.001 0.000 0.220 176 A C 2.318 179.928 177.584 0.043 0.000 1.177 176 A CA 1.702 53.787 52.037 0.081 0.000 0.636 176 A CB -1.886 17.208 19.000 0.156 0.000 0.815 176 A HN 0.170 nan 8.150 nan 0.000 0.449 177 Y N 0.187 120.400 120.300 -0.145 0.000 2.153 177 Y HA -0.094 4.457 4.550 0.001 0.000 0.289 177 Y C 2.511 178.323 175.900 -0.147 0.000 1.127 177 Y CA 1.724 59.689 58.100 -0.225 0.000 1.131 177 Y CB -0.360 37.769 38.460 -0.551 0.000 0.995 177 Y HN 0.235 nan 8.280 nan 0.000 0.505 178 R N 0.079 120.475 120.500 -0.173 0.000 2.117 178 R HA -0.230 4.111 4.340 0.001 0.000 0.243 178 R C 1.908 178.076 176.300 -0.221 0.000 1.143 178 R CA 1.833 57.814 56.100 -0.199 0.000 0.968 178 R CB -0.627 29.628 30.300 -0.074 0.000 0.863 178 R HN 0.454 nan 8.270 nan 0.000 0.444 179 D N 0.647 120.959 120.400 -0.146 0.000 2.078 179 D HA -0.139 4.502 4.640 0.001 0.000 0.193 179 D C 1.891 178.119 176.300 -0.119 0.000 0.990 179 D CA 1.175 55.119 54.000 -0.094 0.000 0.827 179 D CB -0.063 40.721 40.800 -0.027 0.000 0.975 179 D HN 0.098 nan 8.370 nan 0.000 0.451 180 L N 0.017 121.150 121.223 -0.151 0.000 2.083 180 L HA -0.121 4.220 4.340 0.001 0.000 0.209 180 L C 2.603 179.285 176.870 -0.313 0.000 1.083 180 L CA 1.153 55.926 54.840 -0.112 0.000 0.752 180 L CB -0.539 41.477 42.059 -0.070 0.000 0.899 180 L HN 0.136 nan 8.230 nan 0.000 0.433 181 A N -0.171 122.291 122.820 -0.596 0.000 1.930 181 A HA -0.113 4.208 4.320 0.001 0.000 0.217 181 A C 2.520 179.931 177.584 -0.290 0.000 1.175 181 A CA 1.535 53.230 52.037 -0.570 0.000 0.627 181 A CB -0.534 18.010 19.000 -0.759 0.000 0.815 181 A HN 0.403 nan 8.150 nan 0.000 0.443 182 A N -0.613 122.078 122.820 -0.214 0.000 1.858 182 A HA -0.215 4.105 4.320 0.001 0.000 0.216 182 A C 2.124 179.670 177.584 -0.062 0.000 1.190 182 A CA 1.686 53.655 52.037 -0.114 0.000 0.617 182 A CB -0.676 18.272 19.000 -0.086 0.000 0.827 182 A HN 0.604 nan 8.150 nan 0.000 0.443 183 Q N -0.668 119.117 119.800 -0.025 0.000 2.096 183 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 183 Q C 2.415 178.482 176.000 0.110 0.000 0.982 183 Q CA 1.564 57.404 55.803 0.062 0.000 0.850 183 Q CB -0.427 28.391 28.738 0.133 0.000 0.901 183 Q HN 0.700 nan 8.270 nan 0.000 0.422 184 A N 0.804 123.639 122.820 0.024 0.000 1.883 184 A HA -0.224 4.096 4.320 0.001 0.000 0.217 184 A C 2.242 179.783 177.584 -0.071 0.000 1.186 184 A CA 1.953 53.934 52.037 -0.093 0.000 0.624 184 A CB -0.663 18.084 19.000 -0.421 0.000 0.822 184 A HN 0.462 nan 8.150 nan 0.000 0.444 185 S N 0.420 116.068 115.700 -0.086 0.000 2.423 185 S HA 0.087 4.557 4.470 0.001 0.000 0.231 185 S C 2.064 176.647 174.600 -0.028 0.000 1.014 185 S CA 1.039 59.200 58.200 -0.064 0.000 0.965 185 S CB -0.612 62.545 63.200 -0.071 0.000 0.785 185 S HN 0.858 nan 8.310 nan 0.000 0.495 186 A N 2.416 125.230 122.820 -0.010 0.000 1.940 186 A HA 0.304 4.624 4.320 0.001 0.000 0.219 186 A C 1.599 179.196 177.584 0.021 0.000 1.176 186 A CA 1.222 53.264 52.037 0.009 0.000 0.631 186 A CB -1.282 17.729 19.000 0.020 0.000 0.814 186 A HN 0.760 nan 8.150 nan 0.000 0.446 187 A N 0.000 122.838 122.820 0.030 0.000 2.254 187 A HA 0.000 4.321 4.320 0.001 0.000 0.244 187 A CA 0.000 52.054 52.037 0.029 0.000 0.836 187 A CB 0.000 19.023 19.000 0.038 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486