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 2fod_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNNGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.116 176.094 0.037 0.000 1.182 16 V CA 0.000 62.318 62.300 0.030 0.000 1.235 16 V CB 0.000 31.823 31.823 0.000 0.000 1.184 17 V N 3.252 123.191 119.914 0.043 0.000 2.439 17 V HA 0.733 4.852 4.120 -0.000 0.000 0.282 17 V C 1.267 177.387 176.094 0.044 0.000 1.039 17 V CA 0.872 63.198 62.300 0.043 0.000 0.913 17 V CB 1.170 33.018 31.823 0.043 0.000 0.983 17 V HN 1.643 nan 8.190 nan 0.000 0.460 18 G N 3.485 112.311 108.800 0.043 0.000 2.176 18 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.252 18 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.252 18 G C 0.410 175.344 174.900 0.058 0.000 1.024 18 G CA 0.142 45.271 45.100 0.048 0.000 0.755 18 G HN 1.313 nan 8.290 nan 0.000 0.507 19 G N -1.949 106.882 108.800 0.051 0.000 2.753 19 G HA2 0.827 4.787 3.960 -0.000 0.000 0.285 19 G HA3 0.827 4.787 3.960 -0.000 0.000 0.285 19 G C -0.309 174.622 174.900 0.052 0.000 1.344 19 G CA 0.382 45.517 45.100 0.059 0.000 1.050 19 G HN 0.921 nan 8.290 nan 0.000 0.532 20 T N -1.282 113.305 114.554 0.056 0.000 2.896 20 T HA 0.410 4.760 4.350 -0.000 0.000 0.297 20 T C -0.737 173.988 174.700 0.042 0.000 1.108 20 T CA -0.502 61.628 62.100 0.050 0.000 1.004 20 T CB 1.675 70.580 68.868 0.061 0.000 1.159 20 T HN 0.581 nan 8.240 nan 0.000 0.499 21 E N 1.733 121.959 120.200 0.043 0.000 2.414 21 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 21 E C -0.125 176.529 176.600 0.091 0.000 1.000 21 E CA -0.416 56.017 56.400 0.055 0.000 0.914 21 E CB 0.554 30.301 29.700 0.077 0.000 0.948 21 E HN 0.697 nan 8.360 nan 0.000 0.444 22 A N 4.418 127.316 122.820 0.129 0.000 2.322 22 A HA 0.101 4.421 4.320 -0.000 0.000 0.269 22 A C 0.006 177.672 177.584 0.138 0.000 1.094 22 A CA -0.446 51.691 52.037 0.168 0.000 0.807 22 A CB 0.771 19.932 19.000 0.269 0.000 1.047 22 A HN 0.816 nan 8.150 nan 0.000 0.487 23 Q N 1.156 120.960 119.800 0.007 0.000 2.330 23 Q HA 0.114 4.454 4.340 -0.000 0.000 0.279 23 Q C 0.490 176.392 176.000 -0.164 0.000 1.024 23 Q CA -0.258 55.493 55.803 -0.086 0.000 0.900 23 Q CB 0.426 29.085 28.738 -0.131 0.000 1.221 23 Q HN 0.736 nan 8.270 nan 0.000 0.396 24 R N 3.713 123.986 120.500 -0.379 0.000 2.504 24 R HA -0.120 4.220 4.340 -0.000 0.000 0.291 24 R C -0.449 175.726 176.300 -0.208 0.000 0.974 24 R CA 1.161 56.892 56.100 -0.615 0.000 1.077 24 R CB -0.280 29.590 30.300 -0.716 0.000 0.926 24 R HN 0.981 nan 8.270 nan 0.000 0.407 25 N N 0.621 119.287 118.700 -0.057 0.000 2.800 25 N HA -0.262 4.478 4.740 -0.000 0.000 0.250 25 N C 0.161 175.640 175.510 -0.051 0.000 1.078 25 N CA 1.043 54.118 53.050 0.041 0.000 0.804 25 N CB -0.898 37.665 38.487 0.128 0.000 1.135 25 N HN 0.866 nan 8.380 nan 0.000 0.565 26 S N -1.809 113.793 115.700 -0.164 0.000 2.561 26 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 26 S C 0.137 174.319 174.600 -0.697 0.000 0.977 26 S CA 0.141 58.077 58.200 -0.440 0.000 0.926 26 S CB -0.193 62.666 63.200 -0.568 0.000 0.769 26 S HN 0.476 nan 8.310 nan 0.000 0.533 27 W N 2.135 123.361 121.300 -0.125 0.000 2.104 27 W HA 0.427 5.087 4.660 -0.000 0.000 0.291 27 W C -2.211 174.291 176.519 -0.029 0.000 0.936 27 W CA -1.919 55.328 57.345 -0.164 0.000 1.856 27 W CB 1.015 30.340 29.460 -0.225 0.000 2.036 27 W HN 0.049 nan 8.180 nan 0.000 0.393 28 P HA -0.181 nan 4.420 nan 0.000 0.229 28 P C 1.252 178.649 177.300 0.160 0.000 1.150 28 P CA 1.587 64.768 63.100 0.135 0.000 0.765 28 P CB 0.244 31.986 31.700 0.070 0.000 0.783 29 S N -2.295 113.526 115.700 0.201 0.000 2.517 29 S HA 0.042 4.512 4.470 -0.000 0.000 0.214 29 S C 1.060 175.788 174.600 0.212 0.000 0.991 29 S CA -0.364 57.953 58.200 0.195 0.000 0.906 29 S CB -0.588 62.739 63.200 0.211 0.000 0.789 29 S HN 0.051 nan 8.310 nan 0.000 0.513 30 Q N 2.073 122.025 119.800 0.254 0.000 2.289 30 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 30 Q C -0.401 175.768 176.000 0.282 0.000 1.029 30 Q CA -0.214 55.739 55.803 0.250 0.000 0.896 30 Q CB 0.265 29.132 28.738 0.215 0.000 1.182 30 Q HN 0.628 nan 8.270 nan 0.000 0.385 31 I N -0.157 120.576 120.570 0.272 0.000 2.957 31 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 31 I C -0.708 175.588 176.117 0.298 0.000 1.063 31 I CA -0.825 60.615 61.300 0.233 0.000 1.033 31 I CB 2.396 40.465 38.000 0.115 0.000 1.230 31 I HN 0.440 nan 8.210 nan 0.000 0.447 32 S N 3.074 118.844 115.700 0.117 0.000 2.449 32 S HA 0.706 5.176 4.470 -0.000 0.000 0.310 32 S C -1.021 173.608 174.600 0.048 0.000 1.096 32 S CA -0.554 57.693 58.200 0.079 0.000 1.095 32 S CB 0.810 63.825 63.200 -0.309 0.000 1.007 32 S HN 0.724 nan 8.310 nan 0.000 0.474 33 L N 5.829 127.079 121.223 0.046 0.000 2.265 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.289 33 L C -0.576 176.336 176.870 0.070 0.000 1.033 33 L CA 0.336 55.188 54.840 0.020 0.000 0.814 33 L CB 1.029 43.057 42.059 -0.052 0.000 1.203 33 L HN 0.762 nan 8.230 nan 0.000 0.423 34 Q N 4.383 124.301 119.800 0.197 0.000 2.387 34 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 34 Q C -1.647 174.684 176.000 0.552 0.000 1.089 34 Q CA -0.804 55.172 55.803 0.288 0.000 0.824 34 Q CB 2.466 31.319 28.738 0.192 0.000 1.367 34 Q HN 0.624 nan 8.270 nan 0.000 0.443 35 Y N -2.030 118.496 120.300 0.377 0.000 2.524 35 Y HA 0.619 5.168 4.550 -0.000 0.000 0.344 35 Y C -0.718 175.186 175.900 0.006 0.000 1.012 35 Y CA -1.508 56.688 58.100 0.161 0.000 1.068 35 Y CB 1.175 39.540 38.460 -0.158 0.000 1.249 35 Y HN 0.554 nan 8.280 nan 0.000 0.468 36 R N 1.856 122.118 120.500 -0.396 0.000 2.347 36 R HA 0.424 4.764 4.340 -0.000 0.000 0.304 36 R C -0.845 175.177 176.300 -0.464 0.000 1.072 36 R CA -0.044 55.486 56.100 -0.950 0.000 0.980 36 R CB 0.599 30.170 30.300 -1.215 0.000 0.986 36 R HN 0.814 nan 8.270 nan 0.000 0.448 37 S N 3.383 118.792 115.700 -0.486 0.000 2.601 37 S HA 0.473 4.943 4.470 -0.000 0.000 0.312 37 S C 0.504 174.964 174.600 -0.234 0.000 1.107 37 S CA 0.369 58.431 58.200 -0.229 0.000 1.129 37 S CB 0.850 63.939 63.200 -0.185 0.000 0.982 37 S HN 1.022 nan 8.310 nan 0.000 0.469 38 G N 4.140 112.829 108.800 -0.185 0.000 2.675 38 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.312 38 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.312 38 G C 0.704 175.475 174.900 -0.215 0.000 1.186 38 G CA 0.768 45.773 45.100 -0.159 0.000 0.965 38 G HN 1.779 nan 8.290 nan 0.000 0.548 39 S N 0.005 115.587 115.700 -0.198 0.000 2.754 39 S HA 0.665 5.135 4.470 -0.000 0.000 0.247 39 S C 0.211 174.675 174.600 -0.228 0.000 1.031 39 S CA 0.936 59.017 58.200 -0.198 0.000 1.014 39 S CB 0.258 63.390 63.200 -0.113 0.000 0.918 39 S HN 2.086 nan 8.310 nan 0.000 0.519 40 S N -0.550 114.952 115.700 -0.330 0.000 2.671 40 S HA 0.821 5.290 4.470 -0.000 0.000 0.277 40 S C -1.565 172.734 174.600 -0.503 0.000 1.165 40 S CA -1.060 56.972 58.200 -0.279 0.000 0.822 40 S CB 0.353 63.480 63.200 -0.120 0.000 1.150 40 S HN 0.442 nan 8.310 nan 0.000 0.479 41 W N 0.096 121.307 121.300 -0.148 0.000 2.639 41 W HA 0.796 5.456 4.660 -0.000 0.000 0.347 41 W C -0.117 176.248 176.519 -0.255 0.000 1.067 41 W CA -0.556 56.663 57.345 -0.210 0.000 1.218 41 W CB 1.948 31.337 29.460 -0.118 0.000 1.393 41 W HN 1.008 nan 8.180 nan 0.000 0.557 42 A N 1.268 123.976 122.820 -0.186 0.000 2.398 42 A HA 0.438 4.758 4.320 -0.000 0.000 0.301 42 A C -1.578 175.976 177.584 -0.050 0.000 1.041 42 A CA -0.836 51.083 52.037 -0.196 0.000 0.711 42 A CB 0.546 19.306 19.000 -0.399 0.000 1.240 42 A HN 0.745 nan 8.150 nan 0.000 0.420 43 H N 1.240 120.304 119.070 -0.010 0.000 2.964 43 H HA 0.367 4.922 4.556 -0.000 0.000 0.328 43 H C 0.940 176.367 175.328 0.165 0.000 1.030 43 H CA 1.975 58.043 56.048 0.033 0.000 1.445 43 H CB 1.127 30.854 29.762 -0.057 0.000 1.449 43 H HN 0.591 nan 8.280 nan 0.000 0.581 44 T N 2.774 117.116 114.554 -0.353 0.000 3.010 44 T HA 0.255 4.605 4.350 -0.000 0.000 0.252 44 T C -0.357 174.188 174.700 -0.258 0.000 0.963 44 T CA 0.565 62.615 62.100 -0.083 0.000 0.952 44 T CB 0.151 69.180 68.868 0.267 0.000 1.182 44 T HN 0.613 nan 8.240 nan 0.000 0.495 45 c N 0.022 118.348 118.600 -0.456 0.000 3.318 45 c HA 0.815 5.384 4.570 -0.000 0.000 0.322 45 c C 0.708 174.776 174.090 -0.037 0.000 1.398 45 c CA -0.945 55.264 56.329 -0.199 0.000 1.339 45 c CB 1.241 43.665 42.510 -0.144 0.000 1.668 45 c HN 0.566 nan 8.230 nan 0.000 0.462 46 G N -0.419 108.456 108.800 0.124 0.000 2.552 46 G HA2 0.815 4.774 3.960 -0.000 0.000 0.318 46 G HA3 0.815 4.774 3.960 -0.000 0.000 0.318 46 G C -0.343 174.617 174.900 0.099 0.000 1.240 46 G CA 0.168 45.409 45.100 0.236 0.000 1.002 46 G HN 1.440 nan 8.290 nan 0.000 0.493 47 G N -2.234 106.636 108.800 0.118 0.000 2.495 47 G HA2 0.541 4.501 3.960 -0.000 0.000 0.294 47 G HA3 0.541 4.501 3.960 -0.000 0.000 0.294 47 G C -1.431 173.518 174.900 0.083 0.000 1.397 47 G CA -0.373 44.763 45.100 0.059 0.000 0.790 47 G HN 0.733 nan 8.290 nan 0.000 0.486 48 T N 0.674 115.268 114.554 0.066 0.000 2.881 48 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 48 T C -0.667 174.090 174.700 0.094 0.000 0.990 48 T CA -0.368 61.784 62.100 0.087 0.000 0.976 48 T CB 1.666 70.572 68.868 0.063 0.000 0.970 48 T HN 0.600 nan 8.240 nan 0.000 0.438 49 L N 5.713 127.001 121.223 0.109 0.000 2.433 49 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 49 L C 0.937 177.872 176.870 0.107 0.000 1.128 49 L CA 0.249 55.152 54.840 0.105 0.000 0.875 49 L CB -0.168 41.950 42.059 0.098 0.000 1.171 49 L HN 0.782 nan 8.230 nan 0.000 0.463 50 I N 0.851 121.492 120.570 0.117 0.000 4.070 50 I HA 0.406 4.575 4.170 -0.000 0.000 0.328 50 I C 0.433 176.612 176.117 0.103 0.000 1.298 50 I CA -0.161 61.197 61.300 0.096 0.000 1.173 50 I CB -0.011 38.031 38.000 0.069 0.000 1.051 50 I HN 0.411 nan 8.210 nan 0.000 0.409 51 R N 1.015 121.609 120.500 0.156 0.000 2.764 51 R HA 0.355 4.695 4.340 -0.000 0.000 0.270 51 R C 0.066 176.451 176.300 0.142 0.000 1.014 51 R CA -0.577 55.625 56.100 0.169 0.000 0.904 51 R CB 1.173 31.654 30.300 0.301 0.000 1.236 51 R HN 0.060 nan 8.270 nan 0.000 0.466 52 Q N 0.487 120.352 119.800 0.108 0.000 2.364 52 Q HA -0.145 4.195 4.340 -0.000 0.000 0.209 52 Q C 0.482 176.505 176.000 0.039 0.000 0.977 52 Q CA 1.831 57.673 55.803 0.065 0.000 0.885 52 Q CB 0.047 28.814 28.738 0.048 0.000 0.941 52 Q HN 0.572 nan 8.270 nan 0.000 0.464 53 N N -2.776 115.954 118.700 0.050 0.000 2.240 53 N HA 0.122 4.862 4.740 -0.000 0.000 0.240 53 N C -1.112 174.239 175.510 -0.265 0.000 1.277 53 N CA -0.448 52.541 53.050 -0.102 0.000 0.873 53 N CB 0.509 38.900 38.487 -0.160 0.000 1.222 53 N HN -0.016 nan 8.380 nan 0.000 0.507 54 W N 1.076 122.369 121.300 -0.012 0.000 2.883 54 W HA 0.615 5.274 4.660 -0.000 0.000 0.335 54 W C -0.980 175.532 176.519 -0.013 0.000 1.083 54 W CA -0.704 56.629 57.345 -0.020 0.000 1.233 54 W CB 1.957 31.398 29.460 -0.032 0.000 1.412 54 W HN -0.298 nan 8.180 nan 0.000 0.490 55 V N 4.693 124.740 119.914 0.222 0.000 2.656 55 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 55 V C -0.304 175.869 176.094 0.133 0.000 1.051 55 V CA -1.151 61.227 62.300 0.131 0.000 0.893 55 V CB 1.857 33.709 31.823 0.049 0.000 0.999 55 V HN 0.602 nan 8.190 nan 0.000 0.426 56 M N 4.337 123.993 119.600 0.093 0.000 2.238 56 M HA 0.680 5.159 4.480 -0.000 0.000 0.350 56 M C -0.405 175.901 176.300 0.010 0.000 1.138 56 M CA 0.441 55.779 55.300 0.063 0.000 1.040 56 M CB 1.601 34.234 32.600 0.054 0.000 1.639 56 M HN 0.830 nan 8.290 nan 0.000 0.451 57 T N 2.545 117.079 114.554 -0.032 0.000 2.626 57 T HA 0.777 5.127 4.350 -0.000 0.000 0.299 57 T C -1.613 172.983 174.700 -0.174 0.000 1.181 57 T CA -0.336 61.705 62.100 -0.099 0.000 1.053 57 T CB 1.239 70.028 68.868 -0.131 0.000 1.566 57 T HN 0.836 nan 8.240 nan 0.000 0.486 58 A N 0.475 123.133 122.820 -0.271 0.000 2.327 58 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 58 A C 1.464 178.747 177.584 -0.502 0.000 1.127 58 A CA 0.288 52.086 52.037 -0.398 0.000 0.810 58 A CB 0.317 18.997 19.000 -0.533 0.000 1.066 58 A HN 1.186 nan 8.150 nan 0.000 0.492 59 A N 1.229 123.671 122.820 -0.630 0.000 1.933 59 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 59 A C 1.744 178.917 177.584 -0.686 0.000 1.175 59 A CA 1.749 53.322 52.037 -0.774 0.000 0.628 59 A CB -0.961 17.239 19.000 -1.333 0.000 0.814 59 A HN 1.084 nan 8.150 nan 0.000 0.444 60 H N -2.084 116.589 119.070 -0.662 0.000 2.563 60 H HA 0.004 4.559 4.556 -0.000 0.000 0.272 60 H C 1.605 176.888 175.328 -0.075 0.000 1.005 60 H CA 1.148 57.096 56.048 -0.168 0.000 1.171 60 H CB -0.614 29.176 29.762 0.046 0.000 1.351 60 H HN 0.425 nan 8.280 nan 0.000 0.602 61 c N 1.147 119.463 118.600 -0.473 0.000 2.485 61 c HA 0.039 4.609 4.570 -0.000 0.000 0.278 61 c C 2.316 176.265 174.090 -0.235 0.000 1.356 61 c CA 0.577 56.707 56.329 -0.332 0.000 1.747 61 c CB -0.271 41.993 42.510 -0.409 0.000 2.001 61 c HN 0.644 nan 8.230 nan 0.000 0.501 62 V N -2.614 117.141 119.914 -0.266 0.000 3.043 62 V HA 0.288 4.408 4.120 -0.000 0.000 0.357 62 V C 0.909 177.030 176.094 0.045 0.000 1.372 62 V CA 0.498 62.662 62.300 -0.228 0.000 1.214 62 V CB -0.587 31.014 31.823 -0.369 0.000 1.224 62 V HN 0.165 nan 8.190 nan 0.000 0.507 63 D N 1.695 122.153 120.400 0.097 0.000 2.144 63 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 63 D C 1.336 177.744 176.300 0.181 0.000 0.978 63 D CA 1.023 55.138 54.000 0.192 0.000 0.833 63 D CB 0.217 41.178 40.800 0.268 0.000 0.961 63 D HN 0.566 nan 8.370 nan 0.000 0.470 64 R N 0.828 121.438 120.500 0.183 0.000 2.457 64 R HA 0.158 4.497 4.340 -0.000 0.000 0.284 64 R C -0.345 176.043 176.300 0.146 0.000 1.024 64 R CA -0.308 55.870 56.100 0.130 0.000 1.025 64 R CB 0.700 31.034 30.300 0.057 0.000 1.063 64 R HN -0.094 nan 8.270 nan 0.000 0.493 65 E N 5.031 125.271 120.200 0.067 0.000 1.856 65 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 65 E C -0.587 175.977 176.600 -0.061 0.000 1.137 65 E CA 0.042 56.468 56.400 0.044 0.000 1.007 65 E CB 0.238 29.960 29.700 0.037 0.000 1.117 65 E HN 0.322 nan 8.360 nan 0.000 0.438 66 L N 0.368 121.475 121.223 -0.194 0.000 2.256 66 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 66 L C 0.336 176.902 176.870 -0.506 0.000 1.022 66 L CA -1.100 53.498 54.840 -0.403 0.000 0.828 66 L CB 1.809 43.488 42.059 -0.633 0.000 1.374 66 L HN 0.058 nan 8.230 nan 0.000 0.436 67 T N 0.852 115.176 114.554 -0.384 0.000 2.743 67 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 67 T C -0.709 173.908 174.700 -0.138 0.000 0.945 67 T CA -0.061 61.936 62.100 -0.172 0.000 1.030 67 T CB 0.056 68.885 68.868 -0.065 0.000 0.912 67 T HN 0.077 nan 8.240 nan 0.000 0.483 68 F N 2.442 122.555 119.950 0.272 0.000 2.523 68 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 68 F C 0.693 176.630 175.800 0.228 0.000 1.061 68 F CA -1.238 56.936 58.000 0.290 0.000 0.967 68 F CB 1.598 40.691 39.000 0.153 0.000 1.218 68 F HN 0.457 nan 8.300 nan 0.000 0.480 69 R N 0.045 120.740 120.500 0.325 0.000 2.707 69 R HA 0.858 5.198 4.340 -0.000 0.000 0.272 69 R C -2.579 173.709 176.300 -0.020 0.000 1.011 69 R CA -0.847 55.241 56.100 -0.019 0.000 0.893 69 R CB 1.741 31.719 30.300 -0.536 0.000 1.233 69 R HN 0.449 nan 8.270 nan 0.000 0.464 70 V N 2.431 122.306 119.914 -0.066 0.000 2.555 70 V HA 0.483 4.602 4.120 -0.000 0.000 0.302 70 V C -0.669 175.340 176.094 -0.142 0.000 1.038 70 V CA -0.726 61.533 62.300 -0.068 0.000 0.887 70 V CB 1.978 33.775 31.823 -0.043 0.000 0.991 70 V HN 0.588 nan 8.190 nan 0.000 0.434 71 V N 5.654 125.462 119.914 -0.177 0.000 2.409 71 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 71 V C -0.092 175.878 176.094 -0.208 0.000 1.020 71 V CA -0.579 61.519 62.300 -0.337 0.000 0.848 71 V CB 1.734 33.282 31.823 -0.458 0.000 0.990 71 V HN 0.735 nan 8.190 nan 0.000 0.430 72 V N 1.509 121.304 119.914 -0.198 0.000 2.975 72 V HA 0.990 5.109 4.120 -0.000 0.000 0.318 72 V C 1.041 177.104 176.094 -0.051 0.000 1.077 72 V CA -0.014 62.252 62.300 -0.057 0.000 1.000 72 V CB 1.146 32.961 31.823 -0.013 0.000 1.066 72 V HN 1.485 nan 8.190 nan 0.000 0.452 73 G N 0.833 109.669 108.800 0.060 0.000 2.203 73 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 73 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 73 G C 0.012 174.941 174.900 0.048 0.000 1.012 73 G CA 0.808 45.957 45.100 0.082 0.000 0.749 73 G HN 1.370 nan 8.290 nan 0.000 0.512 74 E N -1.114 119.147 120.200 0.102 0.000 2.313 74 E HA 0.650 4.999 4.350 -0.000 0.000 0.272 74 E C 0.804 177.650 176.600 0.410 0.000 1.038 74 E CA -0.477 56.000 56.400 0.128 0.000 0.863 74 E CB 0.795 30.463 29.700 -0.054 0.000 1.060 74 E HN 0.412 nan 8.360 nan 0.000 0.402 75 H N 2.148 121.366 119.070 0.247 0.000 1.837 75 H HA 0.314 4.870 4.556 -0.000 0.000 0.168 75 H C -0.574 174.969 175.328 0.359 0.000 0.966 75 H CA -0.006 56.229 56.048 0.312 0.000 1.037 75 H CB 0.345 30.189 29.762 0.137 0.000 1.008 75 H HN 0.409 nan 8.280 nan 0.000 0.340 76 N N 1.782 120.565 118.700 0.137 0.000 2.457 76 N HA 0.093 4.833 4.740 -0.000 0.000 0.250 76 N C 0.754 176.264 175.510 0.000 0.000 0.982 76 N CA -0.014 53.066 53.050 0.049 0.000 0.941 76 N CB 0.916 39.449 38.487 0.076 0.000 1.120 76 N HN 0.433 nan 8.380 nan 0.000 0.505 77 L N 2.491 123.664 121.223 -0.083 0.000 2.187 77 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 77 L C 1.246 178.070 176.870 -0.078 0.000 1.100 77 L CA 0.901 55.623 54.840 -0.198 0.000 0.765 77 L CB -0.126 41.738 42.059 -0.325 0.000 0.904 77 L HN 0.503 nan 8.230 nan 0.000 0.437 78 N N -0.622 118.061 118.700 -0.029 0.000 2.280 78 N HA 0.084 4.823 4.740 -0.000 0.000 0.192 78 N C 0.037 175.553 175.510 0.011 0.000 1.109 78 N CA 0.264 53.311 53.050 -0.004 0.000 0.855 78 N CB 0.713 39.203 38.487 0.005 0.000 0.974 78 N HN 0.503 nan 8.380 nan 0.000 0.482 79 Q N -0.076 119.735 119.800 0.018 0.000 2.544 79 Q HA 0.289 4.629 4.340 -0.000 0.000 0.291 79 Q C -1.118 174.903 176.000 0.035 0.000 1.068 79 Q CA -0.899 54.920 55.803 0.027 0.000 0.785 79 Q CB 1.481 30.239 28.738 0.034 0.000 1.481 79 Q HN -0.080 nan 8.270 nan 0.000 0.430 80 N N 0.206 118.924 118.700 0.031 0.000 2.408 80 N HA 0.118 4.857 4.740 -0.000 0.000 0.257 80 N C -0.619 174.902 175.510 0.019 0.000 1.064 80 N CA 0.157 53.227 53.050 0.033 0.000 0.952 80 N CB 0.528 39.029 38.487 0.023 0.000 1.093 80 N HN 0.492 nan 8.380 nan 0.000 0.490 81 N N 2.381 121.086 118.700 0.009 0.000 2.353 81 N HA 0.177 4.917 4.740 -0.000 0.000 0.185 81 N C 0.772 176.233 175.510 -0.082 0.000 1.098 81 N CA 0.467 53.506 53.050 -0.018 0.000 0.872 81 N CB 0.478 38.966 38.487 0.002 0.000 0.970 81 N HN 0.745 nan 8.380 nan 0.000 0.467 82 G N 0.351 109.111 108.800 -0.067 0.000 2.153 82 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 82 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 82 G C 0.800 175.580 174.900 -0.201 0.000 0.994 82 G CA 1.134 46.181 45.100 -0.089 0.000 0.698 82 G HN 0.487 nan 8.290 nan 0.000 0.521 83 T N -3.180 111.213 114.554 -0.269 0.000 3.087 83 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 83 T C 0.474 175.055 174.700 -0.198 0.000 0.956 83 T CA 0.617 62.430 62.100 -0.478 0.000 0.894 83 T CB 0.864 69.180 68.868 -0.921 0.000 1.160 83 T HN 0.342 nan 8.240 nan 0.000 0.532 84 E N 1.770 121.895 120.200 -0.125 0.000 2.374 84 E HA 0.561 4.911 4.350 -0.000 0.000 0.260 84 E C -0.300 176.222 176.600 -0.130 0.000 1.101 84 E CA -0.130 56.166 56.400 -0.173 0.000 0.907 84 E CB 0.502 30.041 29.700 -0.268 0.000 1.014 84 E HN 0.407 nan 8.360 nan 0.000 0.427 85 Q N 1.022 120.659 119.800 -0.271 0.000 2.271 85 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 85 Q C -1.546 174.279 176.000 -0.292 0.000 1.021 85 Q CA -0.611 55.118 55.803 -0.124 0.000 0.802 85 Q CB 1.443 30.155 28.738 -0.044 0.000 1.282 85 Q HN 0.475 nan 8.270 nan 0.000 0.431 86 Y N 0.675 120.921 120.300 -0.091 0.000 2.335 86 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 86 Y C -0.207 175.615 175.900 -0.130 0.000 0.977 86 Y CA -0.908 57.104 58.100 -0.147 0.000 1.114 86 Y CB 1.748 40.083 38.460 -0.209 0.000 1.182 86 Y HN 0.353 nan 8.280 nan 0.000 0.463 87 V N 2.285 122.187 119.914 -0.019 0.000 2.971 87 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 87 V C -0.057 176.006 176.094 -0.051 0.000 1.130 87 V CA -0.573 61.707 62.300 -0.032 0.000 0.964 87 V CB 2.089 33.891 31.823 -0.035 0.000 1.029 87 V HN 0.905 nan 8.190 nan 0.000 0.427 88 G N 3.077 111.858 108.800 -0.031 0.000 2.562 88 G HA2 0.537 4.497 3.960 -0.000 0.000 0.275 88 G HA3 0.537 4.497 3.960 -0.000 0.000 0.275 88 G C -0.862 174.036 174.900 -0.003 0.000 1.196 88 G CA -0.405 44.694 45.100 -0.001 0.000 0.908 88 G HN 0.918 nan 8.290 nan 0.000 0.524 89 V N 0.468 120.407 119.914 0.041 0.000 2.417 89 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 89 V C 0.748 176.851 176.094 0.014 0.000 1.024 89 V CA -0.346 61.963 62.300 0.016 0.000 0.861 89 V CB 1.285 33.154 31.823 0.078 0.000 0.985 89 V HN 0.994 nan 8.190 nan 0.000 0.436 90 Q N 2.962 122.732 119.800 -0.049 0.000 2.317 90 Q HA 0.340 4.680 4.340 -0.000 0.000 0.220 90 Q C 0.315 176.291 176.000 -0.040 0.000 0.873 90 Q CA -0.092 55.688 55.803 -0.037 0.000 0.936 90 Q CB 0.824 29.525 28.738 -0.063 0.000 1.105 90 Q HN 0.448 nan 8.270 nan 0.000 0.520 91 K N 0.935 121.292 120.400 -0.071 0.000 2.565 91 K HA 0.463 4.783 4.320 -0.000 0.000 0.251 91 K C -2.087 174.501 176.600 -0.020 0.000 0.956 91 K CA -0.388 55.873 56.287 -0.044 0.000 0.809 91 K CB 1.631 34.080 32.500 -0.085 0.000 1.267 91 K HN 0.231 nan 8.250 nan 0.000 0.438 92 I N 4.482 125.077 120.570 0.042 0.000 2.382 92 I HA 0.378 4.547 4.170 -0.000 0.000 0.286 92 I C -0.755 175.427 176.117 0.108 0.000 1.002 92 I CA -1.229 60.108 61.300 0.062 0.000 1.135 92 I CB 1.952 39.986 38.000 0.057 0.000 1.288 92 I HN 0.199 nan 8.210 nan 0.000 0.448 93 V N 7.494 127.504 119.914 0.160 0.000 2.313 93 V HA 0.317 4.437 4.120 -0.000 0.000 0.278 93 V C 0.196 176.462 176.094 0.286 0.000 1.017 93 V CA -0.636 61.790 62.300 0.211 0.000 0.823 93 V CB 1.477 33.427 31.823 0.211 0.000 1.010 93 V HN 0.386 nan 8.190 nan 0.000 0.443 94 V N 3.509 123.563 119.914 0.232 0.000 2.644 94 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 94 V C 0.304 176.534 176.094 0.227 0.000 1.053 94 V CA -0.780 61.636 62.300 0.193 0.000 0.987 94 V CB 1.349 33.253 31.823 0.135 0.000 1.006 94 V HN 0.934 nan 8.190 nan 0.000 0.472 95 H N 7.041 126.072 119.070 -0.065 0.000 3.034 95 H HA 0.079 4.634 4.556 -0.000 0.000 0.324 95 H C -1.363 173.887 175.328 -0.130 0.000 1.015 95 H CA -0.780 55.032 56.048 -0.393 0.000 1.429 95 H CB 1.078 30.493 29.762 -0.578 0.000 1.429 95 H HN 0.390 nan 8.280 nan 0.000 0.585 96 P HA -0.207 nan 4.420 nan 0.000 0.221 96 P C 0.157 177.337 177.300 -0.201 0.000 1.145 96 P CA 1.376 64.250 63.100 -0.376 0.000 0.795 96 P CB 0.199 31.575 31.700 -0.539 0.000 0.775 97 Y N -2.508 117.720 120.300 -0.120 0.000 2.457 97 Y HA 0.157 4.706 4.550 -0.000 0.000 0.263 97 Y C 1.356 177.222 175.900 -0.056 0.000 1.164 97 Y CA -1.773 56.186 58.100 -0.235 0.000 1.274 97 Y CB -0.992 36.956 38.460 -0.854 0.000 1.097 97 Y HN 0.062 nan 8.280 nan 0.000 0.523 98 W N 3.290 124.672 121.300 0.138 0.000 2.295 98 W HA -0.008 4.652 4.660 -0.000 0.000 0.335 98 W C -0.586 175.997 176.519 0.107 0.000 1.351 98 W CA 0.583 58.022 57.345 0.157 0.000 1.273 98 W CB 0.313 29.847 29.460 0.124 0.000 1.214 98 W HN 0.154 nan 8.180 nan 0.000 0.563 99 N N 4.221 122.430 118.700 -0.819 0.000 2.531 99 N HA 0.067 4.807 4.740 -0.000 0.000 0.268 99 N C 0.617 175.340 175.510 -1.311 0.000 1.023 99 N CA -0.311 52.249 53.050 -0.816 0.000 0.896 99 N CB 1.213 39.472 38.487 -0.380 0.000 1.233 99 N HN 0.310 nan 8.380 nan 0.000 0.512 100 T N 1.171 115.064 114.554 -1.102 0.000 2.778 100 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 100 T C 0.574 175.052 174.700 -0.370 0.000 1.050 100 T CA 1.122 62.851 62.100 -0.618 0.000 1.137 100 T CB -0.043 68.751 68.868 -0.123 0.000 0.860 100 T HN 0.573 nan 8.240 nan 0.000 0.468 101 D N 0.741 120.949 120.400 -0.320 0.000 2.340 101 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 101 D C 0.316 176.487 176.300 -0.215 0.000 1.039 101 D CA 0.453 54.330 54.000 -0.205 0.000 0.866 101 D CB 0.212 40.924 40.800 -0.147 0.000 0.913 101 D HN 0.293 nan 8.370 nan 0.000 0.523 102 D N 0.740 120.960 120.400 -0.301 0.000 2.714 102 D HA -0.006 4.634 4.640 -0.000 0.000 0.264 102 D C 0.930 177.077 176.300 -0.255 0.000 1.231 102 D CA -0.337 53.522 54.000 -0.234 0.000 0.802 102 D CB 0.640 41.336 40.800 -0.173 0.000 1.319 102 D HN -0.242 nan 8.370 nan 0.000 0.528 103 V N 2.125 121.898 119.914 -0.236 0.000 2.490 103 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 103 V C 2.103 178.147 176.094 -0.084 0.000 1.061 103 V CA 2.450 64.707 62.300 -0.071 0.000 1.064 103 V CB -0.165 31.610 31.823 -0.080 0.000 0.670 103 V HN 0.501 nan 8.190 nan 0.000 0.461 104 A N -0.542 122.127 122.820 -0.251 0.000 2.172 104 A HA 0.154 4.473 4.320 -0.000 0.000 0.216 104 A C 2.230 179.794 177.584 -0.035 0.000 1.154 104 A CA 1.438 53.361 52.037 -0.191 0.000 0.701 104 A CB -0.579 18.288 19.000 -0.220 0.000 0.789 104 A HN 0.789 nan 8.150 nan 0.000 0.465 105 A N -1.353 121.455 122.820 -0.020 0.000 2.119 105 A HA 0.449 4.768 4.320 -0.000 0.000 0.216 105 A C 1.602 179.191 177.584 0.008 0.000 1.152 105 A CA 1.419 53.469 52.037 0.022 0.000 0.708 105 A CB -0.820 18.210 19.000 0.050 0.000 0.805 105 A HN 2.022 nan 8.150 nan 0.000 0.460 106 G N -2.234 106.607 108.800 0.068 0.000 2.545 106 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.216 106 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.216 106 G C 0.157 175.163 174.900 0.176 0.000 1.314 106 G CA -0.033 45.059 45.100 -0.014 0.000 0.906 106 G HN 1.107 nan 8.290 nan 0.000 0.563 107 Y N -1.482 118.905 120.300 0.146 0.000 4.490 107 Y HA -0.159 4.390 4.550 -0.000 0.000 0.233 107 Y C 0.905 176.788 175.900 -0.028 0.000 1.101 107 Y CA 1.055 59.139 58.100 -0.026 0.000 2.010 107 Y CB -1.825 36.708 38.460 0.122 0.000 1.622 107 Y HN 0.779 nan 8.280 nan 0.000 0.675 108 D N 1.681 122.088 120.400 0.012 0.000 2.508 108 D HA 0.480 5.119 4.640 -0.000 0.000 0.224 108 D C -0.028 176.023 176.300 -0.416 0.000 1.171 108 D CA 0.430 54.219 54.000 -0.352 0.000 1.006 108 D CB -0.337 40.385 40.800 -0.130 0.000 1.073 108 D HN 0.459 nan 8.370 nan 0.000 0.513 109 I N 0.899 121.197 120.570 -0.454 0.000 2.842 109 I HA 0.627 4.797 4.170 -0.000 0.000 0.297 109 I C -1.943 174.059 176.117 -0.192 0.000 1.380 109 I CA -0.548 60.543 61.300 -0.349 0.000 1.018 109 I CB 1.716 39.430 38.000 -0.477 0.000 1.311 109 I HN 0.264 nan 8.210 nan 0.000 0.439 110 A N 6.890 129.679 122.820 -0.052 0.000 2.606 110 A HA 0.852 5.171 4.320 -0.000 0.000 0.293 110 A C -2.169 175.509 177.584 0.155 0.000 1.082 110 A CA -0.559 51.538 52.037 0.099 0.000 0.685 110 A CB 1.870 20.841 19.000 -0.048 0.000 1.284 110 A HN 0.596 nan 8.150 nan 0.000 0.408 111 L N 1.090 122.451 121.223 0.229 0.000 2.365 111 L HA 0.598 4.938 4.340 -0.000 0.000 0.273 111 L C -1.093 175.935 176.870 0.265 0.000 1.000 111 L CA -0.462 54.530 54.840 0.254 0.000 0.819 111 L CB 1.780 43.971 42.059 0.219 0.000 1.284 111 L HN 0.586 nan 8.230 nan 0.000 0.418 112 L N 3.391 124.732 121.223 0.196 0.000 2.319 112 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 112 L C -0.103 176.618 176.870 -0.249 0.000 1.005 112 L CA -0.510 54.328 54.840 -0.002 0.000 0.828 112 L CB 1.767 43.796 42.059 -0.050 0.000 1.227 112 L HN 0.577 nan 8.230 nan 0.000 0.415 113 R N 3.895 124.035 120.500 -0.600 0.000 2.234 113 R HA 0.473 4.813 4.340 -0.000 0.000 0.324 113 R C -0.598 175.388 176.300 -0.525 0.000 1.054 113 R CA -0.482 54.950 56.100 -1.114 0.000 0.912 113 R CB 0.564 30.132 30.300 -1.219 0.000 1.030 113 R HN 0.592 nan 8.270 nan 0.000 0.455 114 L N 3.879 124.840 121.223 -0.436 0.000 2.452 114 L HA 0.170 4.509 4.340 -0.000 0.000 0.267 114 L C 1.584 178.339 176.870 -0.192 0.000 1.188 114 L CA -0.180 54.523 54.840 -0.227 0.000 0.821 114 L CB 0.941 42.904 42.059 -0.159 0.000 1.102 114 L HN 0.832 nan 8.230 nan 0.000 0.470 115 A N 2.155 124.908 122.820 -0.113 0.000 2.070 115 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 115 A C 0.753 178.293 177.584 -0.073 0.000 1.159 115 A CA 1.247 53.236 52.037 -0.080 0.000 0.656 115 A CB -0.094 18.882 19.000 -0.039 0.000 0.800 115 A HN 0.851 nan 8.150 nan 0.000 0.453 116 Q N -2.087 117.669 119.800 -0.073 0.000 2.511 116 Q HA 0.483 4.823 4.340 -0.000 0.000 0.289 116 Q C -1.144 174.824 176.000 -0.054 0.000 1.021 116 Q CA -0.640 55.131 55.803 -0.053 0.000 0.785 116 Q CB 1.864 30.584 28.738 -0.029 0.000 1.472 116 Q HN 0.134 nan 8.270 nan 0.000 0.411 117 S N 0.911 116.591 115.700 -0.034 0.000 2.523 117 S HA 0.386 4.856 4.470 -0.000 0.000 0.275 117 S C 0.022 174.618 174.600 -0.006 0.000 1.281 117 S CA -0.748 57.441 58.200 -0.019 0.000 1.050 117 S CB 0.539 63.737 63.200 -0.003 0.000 0.937 117 S HN 0.405 nan 8.310 nan 0.000 0.492 118 V N 2.012 121.926 119.914 -0.000 0.000 2.953 118 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 118 V C 0.311 176.415 176.094 0.018 0.000 1.073 118 V CA -0.627 61.678 62.300 0.008 0.000 1.064 118 V CB 0.589 32.419 31.823 0.011 0.000 1.047 118 V HN 0.715 nan 8.190 nan 0.000 0.478 119 T N 4.913 119.480 114.554 0.023 0.000 2.771 119 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 119 T C -0.061 174.655 174.700 0.027 0.000 0.954 119 T CA -0.268 61.846 62.100 0.024 0.000 1.045 119 T CB 0.607 69.491 68.868 0.027 0.000 0.917 119 T HN 0.576 nan 8.240 nan 0.000 0.484 120 L N 4.961 126.196 121.223 0.019 0.000 2.331 120 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 120 L C 0.563 177.426 176.870 -0.011 0.000 1.106 120 L CA -0.419 54.429 54.840 0.013 0.000 0.824 120 L CB 0.206 42.271 42.059 0.011 0.000 1.142 120 L HN 0.803 nan 8.230 nan 0.000 0.443 121 N N -0.353 118.327 118.700 -0.033 0.000 3.587 121 N HA 0.205 4.945 4.740 -0.000 0.000 0.339 121 N C 0.201 175.591 175.510 -0.199 0.000 1.636 121 N CA -0.599 52.384 53.050 -0.112 0.000 0.788 121 N CB 0.289 38.703 38.487 -0.121 0.000 2.205 121 N HN 0.169 nan 8.380 nan 0.000 0.600 122 S N -1.175 114.276 115.700 -0.415 0.000 2.400 122 S HA -0.112 4.358 4.470 -0.000 0.000 0.232 122 S C 1.001 175.376 174.600 -0.376 0.000 1.025 122 S CA 1.488 59.400 58.200 -0.481 0.000 0.993 122 S CB -0.734 62.038 63.200 -0.712 0.000 0.808 122 S HN 0.579 nan 8.310 nan 0.000 0.478 123 Y N -0.049 120.246 120.300 -0.008 0.000 2.478 123 Y HA 0.428 4.978 4.550 -0.000 0.000 0.261 123 Y C 0.350 176.261 175.900 0.018 0.000 1.127 123 Y CA -0.384 57.716 58.100 0.000 0.000 1.288 123 Y CB 0.284 38.747 38.460 0.005 0.000 1.084 123 Y HN -0.052 nan 8.280 nan 0.000 0.530 124 V N 2.658 122.643 119.914 0.120 0.000 2.409 124 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 124 V C -0.673 175.453 176.094 0.053 0.000 1.017 124 V CA -0.740 61.617 62.300 0.095 0.000 0.841 124 V CB 1.198 33.076 31.823 0.091 0.000 1.003 124 V HN 0.091 nan 8.190 nan 0.000 0.426 125 Q N 3.386 123.224 119.800 0.064 0.000 2.456 125 Q HA 0.619 4.959 4.340 -0.000 0.000 0.283 125 Q C -0.890 175.155 176.000 0.076 0.000 1.084 125 Q CA -0.778 55.057 55.803 0.053 0.000 0.801 125 Q CB 3.273 32.032 28.738 0.036 0.000 1.434 125 Q HN 0.567 nan 8.270 nan 0.000 0.419 126 L N 0.553 121.817 121.223 0.069 0.000 2.417 126 L HA 0.467 4.806 4.340 -0.000 0.000 0.268 126 L C 0.982 177.911 176.870 0.099 0.000 1.158 126 L CA -0.432 54.457 54.840 0.081 0.000 0.819 126 L CB 0.417 42.516 42.059 0.066 0.000 1.112 126 L HN 0.649 nan 8.230 nan 0.000 0.458 127 G N 1.349 110.217 108.800 0.114 0.000 2.448 127 G HA2 0.465 4.424 3.960 -0.000 0.000 0.285 127 G HA3 0.465 4.424 3.960 -0.000 0.000 0.285 127 G C -0.584 174.382 174.900 0.110 0.000 1.176 127 G CA -0.418 44.766 45.100 0.140 0.000 0.852 127 G HN 0.320 nan 8.290 nan 0.000 0.530 128 V N 2.384 122.375 119.914 0.129 0.000 2.407 128 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 128 V C 0.380 176.516 176.094 0.071 0.000 1.037 128 V CA -0.422 61.935 62.300 0.096 0.000 0.900 128 V CB 0.951 32.842 31.823 0.112 0.000 0.983 128 V HN 0.478 nan 8.190 nan 0.000 0.459 129 L N 7.449 128.688 121.223 0.027 0.000 2.343 129 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 129 L C -1.789 175.046 176.870 -0.059 0.000 1.056 129 L CA -1.616 53.211 54.840 -0.022 0.000 0.804 129 L CB 1.729 43.776 42.059 -0.020 0.000 1.203 129 L HN 0.464 nan 8.230 nan 0.000 0.440 130 P HA 0.235 nan 4.420 nan 0.000 0.276 130 P C -0.902 176.341 177.300 -0.096 0.000 1.261 130 P CA -0.633 62.355 63.100 -0.186 0.000 0.800 130 P CB 0.754 32.121 31.700 -0.556 0.000 1.066 131 R N -0.193 120.277 120.500 -0.050 0.000 2.615 131 R HA 0.447 4.787 4.340 -0.000 0.000 0.270 131 R C 0.420 176.703 176.300 -0.028 0.000 1.081 131 R CA -0.505 55.580 56.100 -0.025 0.000 1.154 131 R CB 0.172 30.468 30.300 -0.006 0.000 1.063 131 R HN 0.565 nan 8.270 nan 0.000 0.519 132 A N 0.849 123.659 122.820 -0.016 0.000 2.531 132 A HA 0.327 4.647 4.320 -0.000 0.000 0.236 132 A C 1.314 178.889 177.584 -0.015 0.000 1.062 132 A CA 0.745 52.774 52.037 -0.013 0.000 0.760 132 A CB -0.448 18.548 19.000 -0.006 0.000 0.995 132 A HN 0.931 nan 8.150 nan 0.000 0.501 133 G N 1.820 110.607 108.800 -0.021 0.000 2.189 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 133 G C 0.493 175.391 174.900 -0.004 0.000 0.975 133 G CA 0.734 45.821 45.100 -0.021 0.000 0.644 133 G HN 1.331 nan 8.290 nan 0.000 0.537 134 T N 2.230 116.788 114.554 0.008 0.000 2.829 134 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 134 T C 0.490 175.235 174.700 0.075 0.000 0.970 134 T CA 0.334 62.463 62.100 0.047 0.000 1.168 134 T CB 1.062 69.975 68.868 0.075 0.000 0.911 134 T HN 0.240 nan 8.240 nan 0.000 0.535 135 I N 4.103 124.709 120.570 0.059 0.000 2.433 135 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 135 I C 0.237 176.377 176.117 0.038 0.000 1.001 135 I CA -0.917 60.411 61.300 0.047 0.000 1.119 135 I CB 1.472 39.482 38.000 0.018 0.000 1.289 135 I HN 0.503 nan 8.210 nan 0.000 0.438 136 L N 4.390 125.621 121.223 0.014 0.000 2.375 136 L HA 0.535 4.875 4.340 -0.000 0.000 0.271 136 L C 0.860 177.710 176.870 -0.034 0.000 1.107 136 L CA -0.503 54.310 54.840 -0.045 0.000 0.806 136 L CB 1.356 43.331 42.059 -0.141 0.000 1.146 136 L HN 0.715 nan 8.230 nan 0.000 0.447 137 A N 2.417 125.215 122.820 -0.036 0.000 2.406 137 A HA 0.091 4.411 4.320 -0.000 0.000 0.243 137 A C 0.069 177.631 177.584 -0.036 0.000 1.082 137 A CA -0.284 51.737 52.037 -0.026 0.000 0.786 137 A CB -0.020 18.968 19.000 -0.021 0.000 1.029 137 A HN 0.808 nan 8.150 nan 0.000 0.495 138 N N 0.464 119.146 118.700 -0.029 0.000 2.407 138 N HA -0.033 4.707 4.740 -0.000 0.000 0.250 138 N C 0.443 175.928 175.510 -0.041 0.000 1.236 138 N CA 1.300 54.327 53.050 -0.038 0.000 0.879 138 N CB -0.026 38.439 38.487 -0.036 0.000 1.088 138 N HN 0.772 nan 8.380 nan 0.000 0.450 139 N N 0.355 119.023 118.700 -0.054 0.000 2.735 139 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 139 N C -1.371 174.106 175.510 -0.055 0.000 1.083 139 N CA 0.933 53.950 53.050 -0.054 0.000 0.703 139 N CB -1.144 37.330 38.487 -0.022 0.000 1.005 139 N HN 0.453 nan 8.380 nan 0.000 0.550 140 S N 0.893 116.546 115.700 -0.079 0.000 2.580 140 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 140 S C -2.259 172.286 174.600 -0.093 0.000 1.329 140 S CA -0.764 57.392 58.200 -0.073 0.000 1.036 140 S CB 1.161 64.299 63.200 -0.104 0.000 0.919 140 S HN 0.208 nan 8.310 nan 0.000 0.515 141 P HA 0.298 nan 4.420 nan 0.000 0.276 141 P C -1.006 176.298 177.300 0.007 0.000 1.264 141 P CA -0.150 62.989 63.100 0.065 0.000 0.769 141 P CB -0.134 31.718 31.700 0.252 0.000 0.840 142 c N 4.047 122.516 118.600 -0.218 0.000 2.994 142 c HA 0.594 5.163 4.570 -0.000 0.000 0.304 142 c C -0.785 173.084 174.090 -0.369 0.000 1.273 142 c CA -0.462 55.773 56.329 -0.157 0.000 1.537 142 c CB 1.452 43.822 42.510 -0.232 0.000 2.001 142 c HN 0.497 nan 8.230 nan 0.000 0.471 143 Y N 0.847 121.132 120.300 -0.026 0.000 2.425 143 Y HA 0.695 5.245 4.550 -0.000 0.000 0.344 143 Y C -0.011 175.757 175.900 -0.220 0.000 0.969 143 Y CA -0.615 57.427 58.100 -0.097 0.000 1.052 143 Y CB 1.392 39.764 38.460 -0.148 0.000 1.215 143 Y HN 0.654 nan 8.280 nan 0.000 0.451 144 I N 3.239 123.784 120.570 -0.042 0.000 2.460 144 I HA 0.649 4.818 4.170 -0.000 0.000 0.298 144 I C -0.693 175.329 176.117 -0.157 0.000 0.989 144 I CA -0.256 60.992 61.300 -0.087 0.000 1.173 144 I CB 1.253 39.280 38.000 0.045 0.000 1.338 144 I HN 0.788 nan 8.210 nan 0.000 0.456 145 T N 2.633 117.053 114.554 -0.223 0.000 2.900 145 T HA 0.939 5.289 4.350 -0.000 0.000 0.295 145 T C -0.396 174.171 174.700 -0.223 0.000 1.044 145 T CA -0.606 61.309 62.100 -0.308 0.000 0.995 145 T CB 1.852 70.407 68.868 -0.522 0.000 1.072 145 T HN 1.093 nan 8.240 nan 0.000 0.473 146 G N -0.060 108.554 108.800 -0.312 0.000 2.325 146 G HA2 0.367 4.327 3.960 -0.000 0.000 0.297 146 G HA3 0.367 4.327 3.960 -0.000 0.000 0.297 146 G C -1.122 173.609 174.900 -0.283 0.000 1.448 146 G CA -0.874 44.089 45.100 -0.227 0.000 0.838 146 G HN 0.680 nan 8.290 nan 0.000 0.579 147 W N 1.125 122.391 121.300 -0.056 0.000 3.223 147 W HA 0.367 5.026 4.660 -0.001 0.000 0.389 147 W C 1.159 177.658 176.519 -0.032 0.000 1.118 147 W CA -0.071 57.181 57.345 -0.153 0.000 1.902 147 W CB 0.864 30.029 29.460 -0.492 0.000 1.094 147 W HN 0.821 nan 8.180 nan 0.000 0.666 148 G N 0.891 109.830 108.800 0.231 0.000 2.683 148 G HA2 0.244 4.204 3.960 -0.000 0.000 0.260 148 G HA3 0.244 4.204 3.960 -0.000 0.000 0.260 148 G C -0.333 174.652 174.900 0.141 0.000 1.238 148 G CA -0.624 44.602 45.100 0.210 0.000 0.934 148 G HN -0.146 nan 8.290 nan 0.000 0.534 149 L N -0.005 121.295 121.223 0.128 0.000 2.593 149 L HA 0.028 4.368 4.340 -0.000 0.000 0.287 149 L C 2.268 179.183 176.870 0.075 0.000 1.243 149 L CA 1.220 56.118 54.840 0.097 0.000 0.890 149 L CB 0.681 42.793 42.059 0.089 0.000 1.134 149 L HN 0.750 nan 8.230 nan 0.000 0.502 150 T N 0.188 114.781 114.554 0.064 0.000 3.081 150 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 150 T C 0.818 175.545 174.700 0.046 0.000 1.113 150 T CA 0.100 62.230 62.100 0.050 0.000 1.082 150 T CB 0.124 69.019 68.868 0.045 0.000 0.939 150 T HN 0.485 nan 8.240 nan 0.000 0.506 151 R N 0.038 120.567 120.500 0.049 0.000 2.710 151 R HA 0.456 4.795 4.340 -0.000 0.000 0.270 151 R C -1.159 175.168 176.300 0.046 0.000 1.021 151 R CA -0.717 55.409 56.100 0.043 0.000 0.889 151 R CB 1.405 31.727 30.300 0.038 0.000 1.243 151 R HN -0.002 nan 8.270 nan 0.000 0.464 152 T N 3.088 117.667 114.554 0.041 0.000 2.867 152 T HA 0.005 4.354 4.350 -0.000 0.000 0.297 152 T C 0.389 175.114 174.700 0.042 0.000 0.989 152 T CA 0.420 62.546 62.100 0.043 0.000 1.159 152 T CB -0.090 68.799 68.868 0.036 0.000 0.928 152 T HN 0.626 nan 8.240 nan 0.000 0.538 153 N N 0.981 119.709 118.700 0.048 0.000 2.741 153 N HA -0.146 4.594 4.740 -0.000 0.000 0.250 153 N C 0.675 176.213 175.510 0.046 0.000 1.115 153 N CA 1.040 54.118 53.050 0.046 0.000 0.724 153 N CB -1.242 37.267 38.487 0.037 0.000 1.090 153 N HN 0.810 nan 8.380 nan 0.000 0.558 154 G N -0.118 108.713 108.800 0.051 0.000 3.022 154 G HA2 0.482 4.442 3.960 -0.000 0.000 0.157 154 G HA3 0.482 4.442 3.960 -0.000 0.000 0.157 154 G C 0.111 175.046 174.900 0.059 0.000 1.468 154 G CA 0.178 45.308 45.100 0.050 0.000 1.058 154 G HN 0.347 nan 8.290 nan 0.000 0.581 155 Q N -1.219 118.619 119.800 0.063 0.000 2.495 155 Q HA 0.610 4.949 4.340 -0.000 0.000 0.287 155 Q C -0.972 175.079 176.000 0.085 0.000 1.078 155 Q CA -0.947 54.900 55.803 0.072 0.000 0.793 155 Q CB 1.795 30.569 28.738 0.061 0.000 1.459 155 Q HN 0.349 nan 8.270 nan 0.000 0.422 156 L N 1.274 122.559 121.223 0.103 0.000 2.483 156 L HA 0.357 4.697 4.340 -0.000 0.000 0.276 156 L C 0.300 177.231 176.870 0.103 0.000 1.213 156 L CA -0.244 54.670 54.840 0.124 0.000 0.843 156 L CB 0.345 42.492 42.059 0.146 0.000 1.107 156 L HN 0.820 nan 8.230 nan 0.000 0.487 157 A N 2.106 124.996 122.820 0.117 0.000 2.316 157 A HA 0.266 4.585 4.320 -0.000 0.000 0.284 157 A C 0.675 178.347 177.584 0.148 0.000 1.115 157 A CA -0.439 51.658 52.037 0.100 0.000 0.812 157 A CB 0.837 19.875 19.000 0.064 0.000 1.064 157 A HN 0.893 nan 8.150 nan 0.000 0.489 158 Q N 1.019 120.882 119.800 0.106 0.000 2.376 158 Q HA 0.042 4.382 4.340 -0.000 0.000 0.206 158 Q C 0.363 176.452 176.000 0.148 0.000 0.921 158 Q CA 1.164 57.027 55.803 0.099 0.000 0.911 158 Q CB -0.062 28.703 28.738 0.045 0.000 1.032 158 Q HN 0.717 nan 8.270 nan 0.000 0.510 159 T N -1.088 113.516 114.554 0.084 0.000 2.885 159 T HA 0.469 4.818 4.350 -0.000 0.000 0.285 159 T C -0.323 174.236 174.700 -0.235 0.000 1.019 159 T CA -1.068 60.971 62.100 -0.103 0.000 1.010 159 T CB 1.688 70.433 68.868 -0.205 0.000 1.022 159 T HN 0.190 nan 8.240 nan 0.000 0.466 160 L N 2.782 123.691 121.223 -0.523 0.000 2.601 160 L HA 0.196 4.536 4.340 -0.000 0.000 0.277 160 L C -0.000 176.637 176.870 -0.387 0.000 1.219 160 L CA 0.865 55.216 54.840 -0.815 0.000 0.915 160 L CB -0.177 41.499 42.059 -0.637 0.000 1.160 160 L HN 0.635 nan 8.230 nan 0.000 0.494 161 Q N 4.804 124.374 119.800 -0.382 0.000 2.257 161 Q HA 0.480 4.819 4.340 -0.000 0.000 0.262 161 Q C -1.001 174.907 176.000 -0.153 0.000 0.997 161 Q CA -0.533 55.166 55.803 -0.172 0.000 0.873 161 Q CB 2.051 30.721 28.738 -0.113 0.000 1.312 161 Q HN 0.770 nan 8.270 nan 0.000 0.450 162 Q N -0.742 119.029 119.800 -0.048 0.000 2.416 162 Q HA 0.891 5.230 4.340 -0.000 0.000 0.281 162 Q C -1.777 174.278 176.000 0.090 0.000 1.067 162 Q CA -1.136 54.653 55.803 -0.024 0.000 0.809 162 Q CB 2.287 31.036 28.738 0.019 0.000 1.418 162 Q HN 0.541 nan 8.270 nan 0.000 0.411 163 A N 1.578 124.489 122.820 0.152 0.000 2.517 163 A HA 0.460 4.779 4.320 -0.000 0.000 0.297 163 A C -2.082 175.656 177.584 0.257 0.000 1.050 163 A CA -0.652 51.507 52.037 0.204 0.000 0.694 163 A CB 1.225 20.288 19.000 0.105 0.000 1.277 163 A HN 0.698 nan 8.150 nan 0.000 0.400 164 Y N 2.072 122.431 120.300 0.099 0.000 2.569 164 Y HA 0.455 5.005 4.550 -0.000 0.000 0.332 164 Y C -0.625 175.177 175.900 -0.162 0.000 1.120 164 Y CA -0.141 57.818 58.100 -0.236 0.000 1.416 164 Y CB 0.651 39.023 38.460 -0.147 0.000 1.210 164 Y HN 0.512 nan 8.280 nan 0.000 0.528 165 L N 10.577 131.435 121.223 -0.609 0.000 2.481 165 L HA 0.448 4.788 4.340 -0.000 0.000 0.255 165 L C -2.464 174.079 176.870 -0.545 0.000 1.192 165 L CA -2.021 52.558 54.840 -0.436 0.000 0.924 165 L CB 1.081 43.036 42.059 -0.173 0.000 1.179 165 L HN 0.483 nan 8.230 nan 0.000 0.491 166 P HA 0.143 nan 4.420 nan 0.000 0.269 166 P C -0.246 176.906 177.300 -0.246 0.000 1.209 166 P CA -0.130 62.682 63.100 -0.480 0.000 0.776 166 P CB 0.567 32.010 31.700 -0.429 0.000 0.876 167 T N -0.936 113.505 114.554 -0.189 0.000 2.860 167 T HA 0.302 4.652 4.350 -0.000 0.000 0.299 167 T C 0.126 174.780 174.700 -0.076 0.000 1.045 167 T CA -0.517 61.511 62.100 -0.120 0.000 1.071 167 T CB 0.270 69.067 68.868 -0.119 0.000 0.985 167 T HN 0.185 nan 8.240 nan 0.000 0.537 168 V N 3.805 123.690 119.914 -0.047 0.000 2.380 168 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 168 V C 0.288 176.348 176.094 -0.056 0.000 1.015 168 V CA -1.116 61.141 62.300 -0.071 0.000 0.834 168 V CB 0.988 32.767 31.823 -0.074 0.000 1.009 168 V HN 1.152 nan 8.190 nan 0.000 0.428 169 D N 3.353 123.719 120.400 -0.057 0.000 2.364 169 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 169 D C 1.090 177.403 176.300 0.022 0.000 1.221 169 D CA -0.004 53.993 54.000 -0.006 0.000 0.891 169 D CB 1.019 41.814 40.800 -0.008 0.000 1.190 169 D HN 0.433 nan 8.370 nan 0.000 0.449 170 Y N 1.535 121.806 120.300 -0.049 0.000 2.128 170 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 170 Y C 2.513 178.391 175.900 -0.038 0.000 1.154 170 Y CA 2.489 60.568 58.100 -0.034 0.000 1.149 170 Y CB -0.860 37.588 38.460 -0.021 0.000 0.976 170 Y HN 0.549 nan 8.280 nan 0.000 0.505 171 A N 0.526 123.255 122.820 -0.152 0.000 1.884 171 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 171 A C 2.395 179.828 177.584 -0.251 0.000 1.197 171 A CA 2.487 54.383 52.037 -0.234 0.000 0.637 171 A CB -1.259 17.685 19.000 -0.094 0.000 0.827 171 A HN 0.571 nan 8.150 nan 0.000 0.450 172 I N -1.386 119.051 120.570 -0.222 0.000 2.286 172 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 172 I C 2.649 178.505 176.117 -0.436 0.000 1.104 172 I CA 1.064 62.174 61.300 -0.318 0.000 1.397 172 I CB -0.401 37.372 38.000 -0.380 0.000 1.072 172 I HN 0.541 nan 8.210 nan 0.000 0.417 173 c N 0.918 119.328 118.600 -0.316 0.000 2.435 173 c HA -0.088 4.481 4.570 -0.000 0.000 0.279 173 c C 3.059 177.168 174.090 0.032 0.000 1.321 173 c CA 1.450 57.705 56.329 -0.124 0.000 1.752 173 c CB -0.995 41.543 42.510 0.046 0.000 1.959 173 c HN 0.619 nan 8.230 nan 0.000 0.500 174 S N 0.554 116.151 115.700 -0.172 0.000 2.631 174 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 174 S C 0.672 175.219 174.600 -0.088 0.000 0.958 174 S CA 0.463 58.564 58.200 -0.165 0.000 0.920 174 S CB -0.586 62.243 63.200 -0.619 0.000 0.776 174 S HN 0.772 nan 8.310 nan 0.000 0.517 175 S N 1.873 117.544 115.700 -0.049 0.000 2.634 175 S HA 0.311 4.781 4.470 -0.000 0.000 0.261 175 S C 1.317 175.964 174.600 0.078 0.000 1.271 175 S CA -0.033 58.169 58.200 0.004 0.000 0.985 175 S CB 0.875 64.086 63.200 0.019 0.000 0.968 175 S HN 0.488 nan 8.310 nan 0.000 0.568 176 S N 0.194 115.928 115.700 0.057 0.000 2.481 176 S HA -0.042 4.427 4.470 -0.000 0.000 0.231 176 S C 1.537 176.164 174.600 0.044 0.000 0.996 176 S CA 0.735 58.964 58.200 0.048 0.000 0.942 176 S CB -0.838 62.375 63.200 0.023 0.000 0.768 176 S HN 0.625 nan 8.310 nan 0.000 0.520 177 S N 0.193 115.949 115.700 0.094 0.000 2.489 177 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 177 S C 0.474 175.024 174.600 -0.084 0.000 0.995 177 S CA 0.429 58.653 58.200 0.039 0.000 0.934 177 S CB -0.194 63.081 63.200 0.126 0.000 0.771 177 S HN 0.673 nan 8.310 nan 0.000 0.522 178 Y N -1.873 118.391 120.300 -0.059 0.000 2.941 178 Y HA 0.320 4.870 4.550 -0.000 0.000 0.133 178 Y C 1.216 177.025 175.900 -0.150 0.000 0.874 178 Y CA -0.844 57.194 58.100 -0.103 0.000 1.843 178 Y CB -0.316 38.145 38.460 0.002 0.000 1.233 178 Y HN 0.103 nan 8.280 nan 0.000 0.325 179 W N 0.368 121.802 121.300 0.222 0.000 3.013 179 W HA 0.384 5.043 4.660 -0.000 0.000 0.280 179 W C 1.345 177.925 176.519 0.101 0.000 1.249 179 W CA 0.930 58.362 57.345 0.145 0.000 1.577 179 W CB 0.170 29.729 29.460 0.165 0.000 1.057 179 W HN 0.576 nan 8.180 nan 0.000 0.613 180 G N 0.855 109.825 108.800 0.284 0.000 2.574 180 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.286 180 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.286 180 G C 0.964 175.966 174.900 0.169 0.000 1.212 180 G CA 0.524 45.725 45.100 0.169 0.000 0.979 180 G HN 0.049 nan 8.290 nan 0.000 0.557 181 S N 0.415 116.197 115.700 0.137 0.000 2.555 181 S HA 0.056 4.526 4.470 -0.000 0.000 0.230 181 S C 2.304 176.986 174.600 0.137 0.000 0.978 181 S CA 1.754 60.027 58.200 0.121 0.000 0.934 181 S CB -0.280 62.970 63.200 0.082 0.000 0.766 181 S HN 0.744 nan 8.310 nan 0.000 0.533 182 T N 1.448 116.119 114.554 0.195 0.000 2.867 182 T HA 0.035 4.384 4.350 -0.000 0.000 0.268 182 T C 0.763 175.539 174.700 0.127 0.000 1.057 182 T CA 0.682 62.880 62.100 0.164 0.000 1.136 182 T CB 0.045 69.104 68.868 0.318 0.000 0.874 182 T HN 0.123 nan 8.240 nan 0.000 0.466 183 V N 2.355 122.371 119.914 0.168 0.000 2.439 183 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 183 V C 0.143 176.374 176.094 0.228 0.000 1.039 183 V CA -0.572 61.813 62.300 0.142 0.000 0.913 183 V CB 1.514 33.418 31.823 0.135 0.000 0.983 183 V HN 0.240 nan 8.190 nan 0.000 0.460 184 K N 2.889 123.363 120.400 0.123 0.000 2.245 184 K HA 0.353 4.673 4.320 -0.000 0.000 0.234 184 K C 0.947 177.424 176.600 -0.206 0.000 1.021 184 K CA -0.755 55.553 56.287 0.035 0.000 0.898 184 K CB 1.085 33.554 32.500 -0.052 0.000 1.163 184 K HN 0.570 nan 8.250 nan 0.000 0.459 185 N N 0.570 118.958 118.700 -0.520 0.000 2.512 185 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 185 N C 0.607 175.900 175.510 -0.363 0.000 1.073 185 N CA 0.534 53.122 53.050 -0.770 0.000 0.911 185 N CB 0.242 38.290 38.487 -0.732 0.000 0.964 185 N HN 0.488 nan 8.380 nan 0.000 0.447 186 S N -0.465 115.088 115.700 -0.245 0.000 2.671 186 S HA 0.229 4.699 4.470 -0.000 0.000 0.220 186 S C 0.468 175.029 174.600 -0.065 0.000 0.951 186 S CA -0.316 57.786 58.200 -0.162 0.000 0.932 186 S CB -0.045 63.029 63.200 -0.209 0.000 0.777 186 S HN 0.156 nan 8.310 nan 0.000 0.508 187 M N 0.755 120.304 119.600 -0.084 0.000 2.690 187 M HA 0.593 5.073 4.480 -0.000 0.000 0.302 187 M C -1.386 174.911 176.300 -0.004 0.000 1.234 187 M CA -0.851 54.428 55.300 -0.034 0.000 0.853 187 M CB 2.517 35.080 32.600 -0.062 0.000 1.748 187 M HN -0.133 nan 8.290 nan 0.000 0.469 188 V N 0.636 120.577 119.914 0.043 0.000 2.588 188 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 188 V C -0.985 175.198 176.094 0.149 0.000 1.042 188 V CA -0.755 61.587 62.300 0.071 0.000 0.877 188 V CB 1.923 33.767 31.823 0.036 0.000 0.996 188 V HN 0.982 nan 8.190 nan 0.000 0.425 189 c N 3.695 122.364 118.600 0.114 0.000 2.376 189 c HA 0.971 5.541 4.570 -0.000 0.000 0.335 189 c C 0.445 174.619 174.090 0.139 0.000 1.229 189 c CA -0.564 55.860 56.329 0.158 0.000 1.867 189 c CB 0.646 43.240 42.510 0.141 0.000 2.319 189 c HN 1.055 nan 8.230 nan 0.000 0.515 190 A N 2.313 125.269 122.820 0.225 0.000 2.520 190 A HA 0.928 5.248 4.320 -0.000 0.000 0.298 190 A C 0.045 177.704 177.584 0.126 0.000 1.051 190 A CA 0.505 52.603 52.037 0.102 0.000 0.690 190 A CB 0.922 19.910 19.000 -0.021 0.000 1.281 190 A HN 2.479 nan 8.150 nan 0.000 0.402 191 G N 0.854 109.673 108.800 0.032 0.000 2.488 191 G HA2 0.442 4.402 3.960 -0.000 0.000 0.237 191 G HA3 0.442 4.402 3.960 -0.000 0.000 0.237 191 G C 1.335 176.291 174.900 0.094 0.000 1.209 191 G CA 1.327 46.450 45.100 0.040 0.000 0.929 191 G HN 2.890 nan 8.290 nan 0.000 0.578 192 G N -0.797 108.058 108.800 0.091 0.000 2.131 192 G HA2 0.043 4.003 3.960 -0.000 0.000 0.223 192 G HA3 0.043 4.003 3.960 -0.000 0.000 0.223 192 G C 0.649 175.573 174.900 0.041 0.000 0.990 192 G CA 1.290 46.441 45.100 0.085 0.000 0.671 192 G HN 2.277 nan 8.290 nan 0.000 0.521 193 D N -0.011 120.411 120.400 0.036 0.000 2.324 193 D HA 0.365 5.005 4.640 -0.000 0.000 0.235 193 D C 1.915 178.221 176.300 0.010 0.000 1.095 193 D CA 0.638 54.653 54.000 0.024 0.000 0.871 193 D CB -0.614 40.205 40.800 0.033 0.000 0.906 193 D HN 1.537 nan 8.370 nan 0.000 0.522 194 G N -0.638 108.164 108.800 0.002 0.000 2.220 194 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.269 194 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.269 194 G C 0.987 175.893 174.900 0.010 0.000 0.977 194 G CA 0.724 45.821 45.100 -0.005 0.000 0.634 194 G HN 0.415 nan 8.290 nan 0.000 0.539 195 V N -0.432 119.495 119.914 0.021 0.000 2.911 195 V HA 0.359 4.478 4.120 -0.000 0.000 0.237 195 V C 1.414 177.530 176.094 0.037 0.000 1.156 195 V CA 1.358 63.675 62.300 0.029 0.000 1.180 195 V CB 0.084 31.927 31.823 0.034 0.000 0.932 195 V HN 0.326 nan 8.190 nan 0.000 0.483 196 R N 0.704 121.229 120.500 0.042 0.000 2.604 196 R HA 0.716 5.055 4.340 -0.000 0.000 0.287 196 R C -0.516 175.812 176.300 0.047 0.000 0.970 196 R CA 0.412 56.540 56.100 0.047 0.000 0.946 196 R CB 1.944 32.277 30.300 0.055 0.000 1.127 196 R HN 0.559 nan 8.270 nan 0.000 0.473 197 S N -0.333 115.398 115.700 0.051 0.000 2.645 197 S HA 0.417 4.886 4.470 -0.000 0.000 0.268 197 S C -0.533 174.099 174.600 0.053 0.000 1.110 197 S CA -0.877 57.357 58.200 0.057 0.000 0.823 197 S CB 0.676 63.909 63.200 0.055 0.000 1.091 197 S HN 0.698 nan 8.310 nan 0.000 0.466 198 G N -0.658 108.167 108.800 0.041 0.000 2.562 198 G HA2 0.623 4.583 3.960 -0.000 0.000 0.275 198 G HA3 0.623 4.583 3.960 -0.000 0.000 0.275 198 G C -0.346 174.571 174.900 0.029 0.000 1.196 198 G CA -0.264 44.851 45.100 0.026 0.000 0.908 198 G HN 1.247 nan 8.290 nan 0.000 0.524 199 c N -1.375 117.253 118.600 0.046 0.000 3.321 199 c HA 0.510 5.080 4.570 -0.000 0.000 0.329 199 c C -0.631 173.511 174.090 0.087 0.000 1.394 199 c CA -0.757 55.610 56.329 0.065 0.000 1.291 199 c CB 1.272 43.824 42.510 0.069 0.000 1.606 199 c HN 0.832 nan 8.230 nan 0.000 0.463 200 Q N 0.926 120.785 119.800 0.098 0.000 2.304 200 Q HA 0.391 4.731 4.340 -0.000 0.000 0.315 200 Q C 1.048 177.138 176.000 0.150 0.000 1.075 200 Q CA 2.204 58.078 55.803 0.120 0.000 0.988 200 Q CB 0.073 28.878 28.738 0.112 0.000 1.146 200 Q HN 1.505 nan 8.270 nan 0.000 0.383 201 G N 2.279 111.180 108.800 0.169 0.000 2.213 201 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.226 201 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.226 201 G C 0.417 175.491 174.900 0.290 0.000 0.992 201 G CA 0.129 45.371 45.100 0.237 0.000 0.632 201 G HN 0.624 nan 8.290 nan 0.000 0.511 202 D N 0.871 121.385 120.400 0.191 0.000 2.366 202 D HA 0.204 4.843 4.640 -0.000 0.000 0.205 202 D C 1.327 177.690 176.300 0.105 0.000 1.022 202 D CA 0.644 54.740 54.000 0.159 0.000 0.868 202 D CB 0.205 41.062 40.800 0.094 0.000 0.953 202 D HN 0.351 nan 8.370 nan 0.000 0.514 203 S N -0.253 115.501 115.700 0.090 0.000 2.561 203 S HA 0.250 4.720 4.470 -0.000 0.000 0.294 203 S C 1.614 176.188 174.600 -0.044 0.000 1.294 203 S CA 0.879 59.105 58.200 0.043 0.000 1.055 203 S CB 0.800 64.076 63.200 0.126 0.000 0.819 203 S HN 0.479 nan 8.310 nan 0.000 0.503 204 G N 1.934 110.679 108.800 -0.091 0.000 2.267 204 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 204 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 204 G C 0.489 175.375 174.900 -0.024 0.000 0.998 204 G CA 0.148 45.183 45.100 -0.110 0.000 0.620 204 G HN 1.166 nan 8.290 nan 0.000 0.529 205 G N 0.900 109.716 108.800 0.026 0.000 2.651 205 G HA2 0.562 4.522 3.960 -0.000 0.000 0.260 205 G HA3 0.562 4.522 3.960 -0.000 0.000 0.260 205 G C -1.808 173.093 174.900 0.000 0.000 1.216 205 G CA -0.048 45.076 45.100 0.041 0.000 0.913 205 G HN 0.432 nan 8.290 nan 0.000 0.535 206 P HA 0.357 nan 4.420 nan 0.000 0.285 206 P C -1.189 175.865 177.300 -0.410 0.000 1.269 206 P CA -0.673 62.261 63.100 -0.278 0.000 0.844 206 P CB 2.112 33.541 31.700 -0.452 0.000 1.094 207 L N 3.082 124.034 121.223 -0.452 0.000 2.353 207 L HA 0.369 4.709 4.340 -0.000 0.000 0.270 207 L C -0.444 176.203 176.870 -0.371 0.000 1.003 207 L CA -0.464 54.074 54.840 -0.502 0.000 0.862 207 L CB 0.061 41.629 42.059 -0.819 0.000 1.221 207 L HN 0.332 nan 8.230 nan 0.000 0.430 208 H N 4.100 123.096 119.070 -0.124 0.000 2.668 208 H HA 0.364 4.919 4.556 -0.000 0.000 0.303 208 H C -0.684 174.757 175.328 0.187 0.000 1.074 208 H CA -0.428 55.660 56.048 0.068 0.000 1.406 208 H CB 0.982 30.756 29.762 0.020 0.000 1.442 208 H HN 0.573 nan 8.280 nan 0.000 0.482 209 c N 4.118 122.933 118.600 0.359 0.000 2.455 209 c HA 0.189 4.758 4.570 -0.000 0.000 0.320 209 c C 0.397 174.662 174.090 0.290 0.000 1.226 209 c CA -0.958 55.506 56.329 0.225 0.000 1.569 209 c CB 1.306 43.712 42.510 -0.173 0.000 2.200 209 c HN 0.648 nan 8.230 nan 0.000 0.491 210 L N 4.232 125.571 121.223 0.193 0.000 2.325 210 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 210 L C -0.536 176.286 176.870 -0.079 0.000 1.089 210 L CA 0.699 55.469 54.840 -0.117 0.000 0.836 210 L CB 0.223 42.180 42.059 -0.171 0.000 1.184 210 L HN 0.553 nan 8.230 nan 0.000 0.444 211 V N 5.388 125.263 119.914 -0.065 0.000 2.524 211 V HA 0.363 4.483 4.120 -0.000 0.000 0.297 211 V C 0.195 176.273 176.094 -0.026 0.000 1.035 211 V CA -0.927 61.360 62.300 -0.022 0.000 0.867 211 V CB 1.343 33.197 31.823 0.053 0.000 1.004 211 V HN 0.862 nan 8.190 nan 0.000 0.426 212 N N 3.721 122.402 118.700 -0.031 0.000 2.738 212 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 212 N C 1.118 176.600 175.510 -0.047 0.000 1.047 212 N CA 0.580 53.614 53.050 -0.028 0.000 0.707 212 N CB -0.713 37.770 38.487 -0.007 0.000 0.937 212 N HN 1.470 nan 8.380 nan 0.000 0.545 213 G N -0.478 108.273 108.800 -0.081 0.000 2.205 213 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.261 213 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.261 213 G C -0.140 174.673 174.900 -0.145 0.000 0.980 213 G CA 1.020 46.058 45.100 -0.103 0.000 0.632 213 G HN 0.781 nan 8.290 nan 0.000 0.533 214 Q N -1.065 118.650 119.800 -0.142 0.000 2.423 214 Q HA 0.704 5.044 4.340 -0.000 0.000 0.278 214 Q C -1.254 174.670 176.000 -0.128 0.000 1.097 214 Q CA -1.321 54.408 55.803 -0.122 0.000 0.809 214 Q CB 1.400 30.134 28.738 -0.008 0.000 1.391 214 Q HN 0.212 nan 8.270 nan 0.000 0.428 215 Y N 0.509 120.887 120.300 0.129 0.000 2.336 215 Y HA 0.621 5.171 4.550 -0.000 0.000 0.335 215 Y C 0.068 176.105 175.900 0.229 0.000 1.046 215 Y CA 0.003 58.231 58.100 0.213 0.000 1.198 215 Y CB 1.775 40.405 38.460 0.283 0.000 1.182 215 Y HN 0.767 nan 8.280 nan 0.000 0.502 216 A N 2.467 125.534 122.820 0.413 0.000 2.413 216 A HA 0.738 5.057 4.320 -0.000 0.000 0.307 216 A C -1.296 176.498 177.584 0.350 0.000 1.087 216 A CA -0.834 51.397 52.037 0.324 0.000 0.750 216 A CB 1.005 20.154 19.000 0.249 0.000 1.296 216 A HN 0.472 nan 8.150 nan 0.000 0.423 217 V N 3.458 123.487 119.914 0.192 0.000 2.356 217 V HA 0.140 4.259 4.120 -0.000 0.000 0.258 217 V C 0.839 176.938 176.094 0.007 0.000 1.065 217 V CA 0.114 62.460 62.300 0.077 0.000 0.935 217 V CB -0.447 31.385 31.823 0.015 0.000 1.061 217 V HN 1.008 nan 8.190 nan 0.000 0.484 218 H N 3.126 122.158 119.070 -0.063 0.000 2.562 218 H HA 0.283 4.839 4.556 -0.000 0.000 0.267 218 H C 1.049 176.318 175.328 -0.098 0.000 0.959 218 H CA 0.699 56.707 56.048 -0.067 0.000 1.204 218 H CB 1.432 31.146 29.762 -0.079 0.000 1.430 218 H HN 0.705 nan 8.280 nan 0.000 0.545 219 G N 0.271 109.034 108.800 -0.061 0.000 2.660 219 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 219 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 219 G C -1.521 173.396 174.900 0.028 0.000 1.369 219 G CA -0.350 44.723 45.100 -0.045 0.000 0.912 219 G HN -0.016 nan 8.290 nan 0.000 0.479 220 V N 1.054 121.046 119.914 0.130 0.000 2.407 220 V HA 0.360 4.479 4.120 -0.000 0.000 0.291 220 V C 0.314 176.506 176.094 0.164 0.000 1.018 220 V CA -0.712 61.643 62.300 0.091 0.000 0.842 220 V CB 1.487 33.292 31.823 -0.029 0.000 0.996 220 V HN 0.856 nan 8.190 nan 0.000 0.426 221 T N 3.312 117.973 114.554 0.179 0.000 2.822 221 T HA 0.046 4.396 4.350 -0.000 0.000 0.288 221 T C 1.020 175.645 174.700 -0.124 0.000 0.991 221 T CA 0.834 62.862 62.100 -0.119 0.000 1.176 221 T CB 0.955 69.775 68.868 -0.078 0.000 0.951 221 T HN 0.794 nan 8.240 nan 0.000 0.526 222 S N 2.341 117.884 115.700 -0.261 0.000 2.877 222 S HA 0.497 4.967 4.470 -0.000 0.000 0.230 222 S C -0.093 174.529 174.600 0.037 0.000 0.999 222 S CA -0.360 57.823 58.200 -0.029 0.000 0.866 222 S CB 0.174 63.331 63.200 -0.071 0.000 0.819 222 S HN 0.703 nan 8.310 nan 0.000 0.607 223 F N 0.810 120.625 119.950 -0.226 0.000 2.711 223 F HA 0.793 5.319 4.527 -0.000 0.000 0.313 223 F C -0.857 174.849 175.800 -0.158 0.000 1.141 223 F CA -1.192 56.695 58.000 -0.189 0.000 0.941 223 F CB 1.328 40.208 39.000 -0.199 0.000 1.349 223 F HN 0.098 nan 8.300 nan 0.000 0.464 224 V N -1.559 118.515 119.914 0.267 0.000 3.156 224 V HA 0.768 4.887 4.120 -0.000 0.000 0.311 224 V C -0.063 176.353 176.094 0.537 0.000 1.208 224 V CA -0.671 61.818 62.300 0.315 0.000 1.063 224 V CB 0.860 32.781 31.823 0.164 0.000 1.098 224 V HN 1.191 nan 8.190 nan 0.000 0.452 225 S N -0.505 115.509 115.700 0.524 0.000 2.579 225 S HA 0.270 4.740 4.470 -0.000 0.000 0.275 225 S C 1.001 175.729 174.600 0.215 0.000 1.345 225 S CA 0.150 58.589 58.200 0.398 0.000 1.031 225 S CB 0.596 63.841 63.200 0.075 0.000 0.892 225 S HN 0.754 nan 8.310 nan 0.000 0.529 226 R N 2.082 122.677 120.500 0.158 0.000 2.189 226 R HA 0.144 4.484 4.340 -0.000 0.000 0.218 226 R C 1.812 178.143 176.300 0.052 0.000 1.074 226 R CA 0.879 57.032 56.100 0.087 0.000 0.991 226 R CB -0.287 30.049 30.300 0.061 0.000 0.883 226 R HN 0.643 nan 8.270 nan 0.000 0.457 227 L N -0.644 120.599 121.223 0.034 0.000 2.291 227 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 227 L C 1.060 177.939 176.870 0.016 0.000 1.120 227 L CA 0.581 55.426 54.840 0.007 0.000 0.799 227 L CB -0.119 41.923 42.059 -0.028 0.000 0.925 227 L HN 0.317 nan 8.230 nan 0.000 0.446 228 G N -3.097 105.725 108.800 0.037 0.000 2.337 228 G HA2 0.042 4.001 3.960 -0.000 0.000 0.298 228 G HA3 0.042 4.001 3.960 -0.000 0.000 0.298 228 G C -0.285 174.650 174.900 0.059 0.000 1.335 228 G CA -0.354 44.770 45.100 0.041 0.000 0.875 228 G HN -0.202 nan 8.290 nan 0.000 0.579 229 c N 0.202 118.836 118.600 0.056 0.000 2.543 229 c HA 0.149 4.718 4.570 -0.000 0.000 0.281 229 c C 1.297 175.420 174.090 0.055 0.000 1.276 229 c CA 0.996 57.363 56.329 0.063 0.000 1.700 229 c CB -0.831 41.713 42.510 0.057 0.000 2.093 229 c HN 0.755 nan 8.230 nan 0.000 0.488 230 N N 1.221 119.944 118.700 0.038 0.000 2.589 230 N HA 0.354 5.094 4.740 -0.000 0.000 0.232 230 N C -1.339 174.175 175.510 0.006 0.000 1.015 230 N CA 0.239 53.306 53.050 0.028 0.000 0.931 230 N CB 0.814 39.317 38.487 0.027 0.000 1.150 230 N HN 0.220 nan 8.380 nan 0.000 0.512 231 V N 1.405 121.313 119.914 -0.009 0.000 2.588 231 V HA 0.294 4.413 4.120 -0.000 0.000 0.304 231 V C 0.392 176.437 176.094 -0.081 0.000 1.042 231 V CA -0.781 61.488 62.300 -0.051 0.000 0.877 231 V CB 1.820 33.596 31.823 -0.079 0.000 0.996 231 V HN 0.551 nan 8.190 nan 0.000 0.425 232 T N 5.487 119.985 114.554 -0.094 0.000 2.908 232 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 232 T C 0.989 175.556 174.700 -0.221 0.000 1.019 232 T CA 0.364 62.391 62.100 -0.121 0.000 1.152 232 T CB -0.140 68.661 68.868 -0.111 0.000 0.966 232 T HN 0.764 nan 8.240 nan 0.000 0.540 233 R N 0.429 120.773 120.500 -0.260 0.000 3.951 233 R HA -0.126 4.213 4.340 -0.000 0.000 0.352 233 R C -0.439 175.601 176.300 -0.433 0.000 1.178 233 R CA 0.675 56.448 56.100 -0.545 0.000 0.949 233 R CB -0.778 29.046 30.300 -0.793 0.000 1.452 233 R HN 0.408 nan 8.270 nan 0.000 0.540 234 K N 0.212 120.453 120.400 -0.265 0.000 2.762 234 K HA 0.313 4.632 4.320 -0.000 0.000 0.180 234 K C -2.574 174.083 176.600 0.094 0.000 1.067 234 K CA -1.870 54.185 56.287 -0.387 0.000 0.973 234 K CB 1.630 33.842 32.500 -0.480 0.000 1.290 234 K HN -0.020 nan 8.250 nan 0.000 0.604 235 P HA 0.021 nan 4.420 nan 0.000 0.270 235 P C -0.166 177.362 177.300 0.379 0.000 1.227 235 P CA 0.103 63.411 63.100 0.348 0.000 0.788 235 P CB 0.500 32.411 31.700 0.353 0.000 0.926 236 T N 0.793 115.443 114.554 0.159 0.000 2.901 236 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 236 T C 0.017 174.514 174.700 -0.338 0.000 1.012 236 T CA -0.184 61.846 62.100 -0.117 0.000 1.135 236 T CB 0.079 68.820 68.868 -0.211 0.000 0.936 236 T HN 0.028 nan 8.240 nan 0.000 0.539 237 V N 4.368 123.829 119.914 -0.756 0.000 2.435 237 V HA 0.552 4.671 4.120 -0.000 0.000 0.290 237 V C -0.539 174.994 176.094 -0.934 0.000 1.030 237 V CA -0.739 61.037 62.300 -0.873 0.000 0.881 237 V CB 0.587 31.438 31.823 -1.621 0.000 0.983 237 V HN 0.736 nan 8.190 nan 0.000 0.445 238 F N 0.736 120.492 119.950 -0.323 0.000 2.561 238 F HA 0.518 5.045 4.527 -0.000 0.000 0.321 238 F C 0.793 176.494 175.800 -0.166 0.000 1.065 238 F CA -0.835 57.041 58.000 -0.208 0.000 0.934 238 F CB 1.740 40.658 39.000 -0.137 0.000 1.215 238 F HN 0.285 nan 8.300 nan 0.000 0.471 239 T N 1.510 116.100 114.554 0.059 0.000 2.851 239 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 239 T C 0.094 174.831 174.700 0.060 0.000 0.977 239 T CA -0.393 61.707 62.100 -0.000 0.000 1.126 239 T CB 0.300 69.093 68.868 -0.125 0.000 0.916 239 T HN 0.440 nan 8.240 nan 0.000 0.529 240 R N 3.830 124.390 120.500 0.099 0.000 2.291 240 R HA 0.208 4.548 4.340 -0.000 0.000 0.333 240 R C 1.045 177.449 176.300 0.174 0.000 1.082 240 R CA -0.258 55.904 56.100 0.104 0.000 0.948 240 R CB -0.158 30.177 30.300 0.059 0.000 1.009 240 R HN 0.515 nan 8.270 nan 0.000 0.460 241 V N 3.012 122.983 119.914 0.095 0.000 2.332 241 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 241 V C 2.197 178.362 176.094 0.118 0.000 1.055 241 V CA 2.332 64.694 62.300 0.102 0.000 1.038 241 V CB -0.545 31.278 31.823 -0.000 0.000 0.651 241 V HN 0.947 nan 8.190 nan 0.000 0.450 242 S N 0.874 116.583 115.700 0.015 0.000 2.493 242 S HA -0.067 4.403 4.470 -0.000 0.000 0.243 242 S C 1.761 176.364 174.600 0.005 0.000 0.991 242 S CA 1.176 59.367 58.200 -0.015 0.000 0.957 242 S CB -0.383 62.785 63.200 -0.052 0.000 0.756 242 S HN 0.618 nan 8.310 nan 0.000 0.521 243 A N -0.375 122.455 122.820 0.017 0.000 2.238 243 A HA 0.395 4.715 4.320 -0.000 0.000 0.210 243 A C 1.049 178.455 177.584 -0.297 0.000 1.179 243 A CA 0.054 51.993 52.037 -0.163 0.000 0.827 243 A CB -0.327 18.505 19.000 -0.280 0.000 0.856 243 A HN 0.626 nan 8.150 nan 0.000 0.488 244 Y N -0.967 119.362 120.300 0.050 0.000 2.557 244 Y HA 0.243 4.793 4.550 -0.000 0.000 0.247 244 Y C 1.589 177.598 175.900 0.181 0.000 1.164 244 Y CA -0.948 57.242 58.100 0.149 0.000 1.218 244 Y CB 0.231 38.792 38.460 0.169 0.000 1.210 244 Y HN 0.118 nan 8.280 nan 0.000 0.529 245 I N -0.368 120.317 120.570 0.190 0.000 2.145 245 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 245 I C 2.127 178.301 176.117 0.094 0.000 1.075 245 I CA 1.536 62.901 61.300 0.108 0.000 1.332 245 I CB -1.288 36.736 38.000 0.041 0.000 1.033 245 I HN 0.146 nan 8.210 nan 0.000 0.410 246 S N -0.350 115.412 115.700 0.103 0.000 2.356 246 S HA -0.235 4.235 4.470 -0.000 0.000 0.223 246 S C 1.676 176.343 174.600 0.111 0.000 1.032 246 S CA 1.409 59.657 58.200 0.080 0.000 1.005 246 S CB -0.528 62.721 63.200 0.081 0.000 0.867 246 S HN 0.602 nan 8.310 nan 0.000 0.449 247 W N 2.434 123.764 121.300 0.051 0.000 2.335 247 W HA -0.098 4.562 4.660 -0.000 0.000 0.311 247 W C 1.721 178.245 176.519 0.008 0.000 1.213 247 W CA 1.112 58.496 57.345 0.067 0.000 1.274 247 W CB -0.602 28.989 29.460 0.217 0.000 1.148 247 W HN 0.200 nan 8.180 nan 0.000 0.498 248 I N 1.005 121.560 120.570 -0.024 0.000 2.208 248 I HA -0.402 3.768 4.170 -0.000 0.000 0.245 248 I C 2.182 178.058 176.117 -0.402 0.000 1.097 248 I CA 1.664 62.781 61.300 -0.305 0.000 1.363 248 I CB -0.830 37.137 38.000 -0.055 0.000 1.051 248 I HN 0.082 nan 8.210 nan 0.000 0.413 249 N N 0.979 119.535 118.700 -0.240 0.000 2.188 249 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 249 N C 1.517 176.862 175.510 -0.274 0.000 1.018 249 N CA 1.080 53.987 53.050 -0.238 0.000 0.858 249 N CB -0.555 37.852 38.487 -0.133 0.000 0.989 249 N HN 0.390 nan 8.380 nan 0.000 0.426 250 N N 0.800 119.346 118.700 -0.257 0.000 2.289 250 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 250 N C 1.747 177.055 175.510 -0.336 0.000 1.016 250 N CA 0.454 53.362 53.050 -0.238 0.000 0.872 250 N CB -0.077 38.307 38.487 -0.172 0.000 0.973 250 N HN 0.092 nan 8.380 nan 0.000 0.433 251 V N 1.066 120.658 119.914 -0.537 0.000 2.446 251 V HA -0.004 4.116 4.120 -0.000 0.000 0.244 251 V C 2.179 177.907 176.094 -0.610 0.000 1.039 251 V CA 0.808 62.748 62.300 -0.599 0.000 1.045 251 V CB -0.121 31.159 31.823 -0.905 0.000 0.681 251 V HN 0.166 nan 8.190 nan 0.000 0.459 252 I N 0.617 120.730 120.570 -0.762 0.000 2.546 252 I HA -0.125 4.045 4.170 -0.000 0.000 0.255 252 I C 2.577 178.474 176.117 -0.365 0.000 1.163 252 I CA 1.164 61.951 61.300 -0.855 0.000 1.457 252 I CB -0.431 37.026 38.000 -0.905 0.000 1.092 252 I HN 0.274 nan 8.210 nan 0.000 0.434 253 A N 0.475 123.131 122.820 -0.273 0.000 1.969 253 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 253 A C 1.975 179.506 177.584 -0.089 0.000 1.169 253 A CA 1.673 53.622 52.037 -0.146 0.000 0.635 253 A CB -0.421 18.501 19.000 -0.130 0.000 0.810 253 A HN 0.472 nan 8.150 nan 0.000 0.445 254 S N -0.596 115.042 115.700 -0.103 0.000 2.481 254 S HA 0.453 4.923 4.470 -0.000 0.000 0.243 254 S C -0.110 174.497 174.600 0.010 0.000 1.152 254 S CA -0.764 57.409 58.200 -0.044 0.000 1.168 254 S CB -0.309 62.858 63.200 -0.055 0.000 0.835 254 S HN 0.425 nan 8.310 nan 0.000 0.474 255 N N 0.000 118.745 118.700 0.075 0.000 1.763 255 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 255 N CA 0.000 53.188 53.050 0.230 0.000 0.885 255 N CB 0.000 38.726 38.487 0.398 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667