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 1hay_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILRNNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP 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 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.834 31.823 0.017 0.000 1.184 17 V N 3.202 123.146 119.914 0.050 0.000 2.509 17 V HA 0.710 4.829 4.120 -0.001 0.000 0.284 17 V C 1.310 177.435 176.094 0.051 0.000 1.047 17 V CA 0.873 63.201 62.300 0.048 0.000 0.952 17 V CB 1.182 33.032 31.823 0.045 0.000 0.988 17 V HN 1.647 nan 8.190 nan 0.000 0.469 18 G N 3.446 112.275 108.800 0.049 0.000 2.221 18 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.265 18 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.265 18 G C 0.416 175.358 174.900 0.070 0.000 1.041 18 G CA 0.149 45.282 45.100 0.056 0.000 0.807 18 G HN 1.324 nan 8.290 nan 0.000 0.502 19 G N -1.293 107.546 108.800 0.065 0.000 2.642 19 G HA2 0.948 4.908 3.960 -0.001 0.000 0.291 19 G HA3 0.948 4.908 3.960 -0.001 0.000 0.291 19 G C 0.113 175.057 174.900 0.073 0.000 1.345 19 G CA 0.488 45.635 45.100 0.079 0.000 1.043 19 G HN 1.352 nan 8.290 nan 0.000 0.528 20 T N -2.700 111.903 114.554 0.081 0.000 2.906 20 T HA 0.551 4.901 4.350 -0.001 0.000 0.295 20 T C -0.555 174.179 174.700 0.056 0.000 1.075 20 T CA -0.721 61.420 62.100 0.069 0.000 1.005 20 T CB 2.276 71.194 68.868 0.084 0.000 1.136 20 T HN 0.540 nan 8.240 nan 0.000 0.498 21 E N 0.696 120.927 120.200 0.052 0.000 2.366 21 E HA 0.448 4.798 4.350 -0.001 0.000 0.266 21 E C 0.198 176.853 176.600 0.092 0.000 1.015 21 E CA -0.627 55.808 56.400 0.058 0.000 0.906 21 E CB 0.434 30.181 29.700 0.078 0.000 0.979 21 E HN 0.846 nan 8.360 nan 0.000 0.443 22 A N 4.520 127.412 122.820 0.120 0.000 2.407 22 A HA 0.061 4.381 4.320 -0.001 0.000 0.248 22 A C 0.120 177.793 177.584 0.148 0.000 1.082 22 A CA -0.311 51.825 52.037 0.165 0.000 0.785 22 A CB 0.637 19.804 19.000 0.279 0.000 1.020 22 A HN 0.811 nan 8.150 nan 0.000 0.489 23 Q N 0.849 120.643 119.800 -0.011 0.000 2.352 23 Q HA 0.117 4.457 4.340 -0.001 0.000 0.260 23 Q C 1.244 177.161 176.000 -0.138 0.000 0.976 23 Q CA -0.179 55.566 55.803 -0.096 0.000 0.881 23 Q CB 0.524 29.162 28.738 -0.168 0.000 1.235 23 Q HN 0.805 nan 8.270 nan 0.000 0.419 24 R N 2.815 123.154 120.500 -0.267 0.000 2.153 24 R HA -0.252 4.088 4.340 -0.001 0.000 0.252 24 R C 0.748 177.039 176.300 -0.014 0.000 1.158 24 R CA 2.465 58.390 56.100 -0.292 0.000 0.975 24 R CB -0.194 29.962 30.300 -0.240 0.000 0.871 24 R HN 0.887 nan 8.270 nan 0.000 0.450 25 N N -1.594 117.030 118.700 -0.126 0.000 2.234 25 N HA 0.096 4.835 4.740 -0.001 0.000 0.227 25 N C 0.457 175.760 175.510 -0.345 0.000 1.151 25 N CA -0.207 52.701 53.050 -0.236 0.000 0.865 25 N CB 0.930 39.195 38.487 -0.369 0.000 1.066 25 N HN -0.068 nan 8.380 nan 0.000 0.515 26 S N 0.217 115.643 115.700 -0.456 0.000 2.377 26 S HA -0.001 4.469 4.470 -0.001 0.000 0.223 26 S C -0.307 173.610 174.600 -1.138 0.000 1.030 26 S CA 0.686 58.318 58.200 -0.946 0.000 0.970 26 S CB -0.151 62.273 63.200 -1.294 0.000 0.830 26 S HN 0.554 nan 8.310 nan 0.000 0.473 27 W N 2.090 123.259 121.300 -0.218 0.000 2.148 27 W HA 0.394 5.053 4.660 -0.001 0.000 0.288 27 W C -2.206 174.279 176.519 -0.057 0.000 0.920 27 W CA -1.740 55.470 57.345 -0.226 0.000 1.904 27 W CB 0.282 29.562 29.460 -0.300 0.000 2.083 27 W HN 0.073 nan 8.180 nan 0.000 0.398 28 P HA -0.184 nan 4.420 nan 0.000 0.228 28 P C 1.376 178.768 177.300 0.152 0.000 1.151 28 P CA 1.609 64.770 63.100 0.102 0.000 0.770 28 P CB 0.224 31.928 31.700 0.007 0.000 0.786 29 S N -1.977 113.841 115.700 0.196 0.000 2.558 29 S HA 0.003 4.472 4.470 -0.001 0.000 0.217 29 S C 1.085 175.817 174.600 0.220 0.000 0.975 29 S CA -0.342 57.977 58.200 0.197 0.000 0.912 29 S CB -0.687 62.640 63.200 0.211 0.000 0.776 29 S HN 0.084 nan 8.310 nan 0.000 0.526 30 Q N 1.872 121.830 119.800 0.264 0.000 2.313 30 Q HA 0.501 4.840 4.340 -0.001 0.000 0.266 30 Q C -0.427 175.751 176.000 0.296 0.000 0.989 30 Q CA -0.297 55.662 55.803 0.260 0.000 0.890 30 Q CB 0.396 29.266 28.738 0.221 0.000 1.200 30 Q HN 0.614 nan 8.270 nan 0.000 0.396 31 I N -0.225 120.526 120.570 0.300 0.000 3.002 31 I HA 0.677 4.847 4.170 -0.001 0.000 0.310 31 I C -0.797 175.538 176.117 0.363 0.000 1.087 31 I CA -0.811 60.653 61.300 0.274 0.000 1.017 31 I CB 2.414 40.498 38.000 0.140 0.000 1.226 31 I HN 0.454 nan 8.210 nan 0.000 0.443 32 S N 3.536 119.336 115.700 0.168 0.000 2.433 32 S HA 0.673 5.143 4.470 -0.001 0.000 0.310 32 S C -0.904 173.703 174.600 0.012 0.000 1.097 32 S CA -0.551 57.700 58.200 0.086 0.000 1.103 32 S CB 0.586 63.584 63.200 -0.336 0.000 0.992 32 S HN 0.727 nan 8.310 nan 0.000 0.469 33 L N 6.112 127.324 121.223 -0.018 0.000 2.264 33 L HA 0.539 4.879 4.340 -0.001 0.000 0.289 33 L C -0.475 176.344 176.870 -0.085 0.000 1.044 33 L CA 0.424 55.237 54.840 -0.045 0.000 0.807 33 L CB 0.953 42.994 42.059 -0.031 0.000 1.192 33 L HN 0.758 nan 8.230 nan 0.000 0.425 34 Q N 4.295 124.100 119.800 0.009 0.000 2.399 34 Q HA 0.504 4.843 4.340 -0.001 0.000 0.276 34 Q C -1.451 174.735 176.000 0.310 0.000 1.098 34 Q CA -0.765 55.087 55.803 0.083 0.000 0.827 34 Q CB 2.307 31.094 28.738 0.082 0.000 1.386 34 Q HN 0.667 nan 8.270 nan 0.000 0.443 35 Y N -2.371 118.089 120.300 0.267 0.000 2.805 35 Y HA 0.473 5.022 4.550 -0.001 0.000 0.321 35 Y C 0.813 176.763 175.900 0.082 0.000 1.203 35 Y CA -1.323 56.915 58.100 0.231 0.000 1.165 35 Y CB 0.233 38.739 38.460 0.077 0.000 1.371 35 Y HN 0.533 nan 8.280 nan 0.000 0.564 36 S N 0.398 116.012 115.700 -0.144 0.000 2.650 36 S HA -0.048 4.422 4.470 -0.001 0.000 0.256 36 S C 0.187 174.694 174.600 -0.156 0.000 0.975 36 S CA 0.922 59.041 58.200 -0.136 0.000 0.972 36 S CB -1.648 61.507 63.200 -0.074 0.000 0.758 36 S HN 0.706 nan 8.310 nan 0.000 0.542 37 S N -0.869 114.694 115.700 -0.227 0.000 2.704 37 S HA 0.778 5.248 4.470 -0.001 0.000 0.296 37 S C -1.319 173.051 174.600 -0.383 0.000 1.138 37 S CA -1.207 56.883 58.200 -0.184 0.000 0.875 37 S CB 0.823 63.977 63.200 -0.077 0.000 1.151 37 S HN 0.358 nan 8.310 nan 0.000 0.500 38 W N -0.037 121.190 121.300 -0.121 0.000 2.689 38 W HA 0.769 5.430 4.660 0.001 0.000 0.340 38 W C -0.198 176.173 176.519 -0.247 0.000 1.060 38 W CA -0.542 56.697 57.345 -0.176 0.000 1.218 38 W CB 2.092 31.484 29.460 -0.113 0.000 1.410 38 W HN 0.989 nan 8.180 nan 0.000 0.528 39 A N 1.551 124.235 122.820 -0.227 0.000 2.356 39 A HA 0.463 4.782 4.320 -0.001 0.000 0.310 39 A C -1.516 175.922 177.584 -0.243 0.000 1.075 39 A CA -0.809 51.035 52.037 -0.322 0.000 0.746 39 A CB 0.556 19.197 19.000 -0.598 0.000 1.221 39 A HN 0.760 nan 8.150 nan 0.000 0.443 40 H N 1.184 120.173 119.070 -0.135 0.000 2.803 40 H HA 0.404 4.960 4.556 -0.001 0.000 0.330 40 H C 0.899 176.258 175.328 0.051 0.000 1.057 40 H CA 1.670 57.678 56.048 -0.067 0.000 1.458 40 H CB 1.200 30.890 29.762 -0.121 0.000 1.470 40 H HN 0.580 nan 8.280 nan 0.000 0.560 41 T N 2.798 117.103 114.554 -0.415 0.000 2.980 41 T HA 0.249 4.599 4.350 -0.001 0.000 0.252 41 T C -0.364 174.198 174.700 -0.231 0.000 0.962 41 T CA 0.477 62.521 62.100 -0.093 0.000 0.932 41 T CB 0.146 69.152 68.868 0.230 0.000 1.188 41 T HN 0.610 nan 8.240 nan 0.000 0.500 42 c N 0.017 118.333 118.600 -0.473 0.000 3.318 42 c HA 0.824 5.393 4.570 -0.001 0.000 0.322 42 c C 0.719 174.787 174.090 -0.038 0.000 1.398 42 c CA -0.911 55.316 56.329 -0.170 0.000 1.339 42 c CB 1.266 43.717 42.510 -0.098 0.000 1.668 42 c HN 0.567 nan 8.230 nan 0.000 0.462 43 G N -0.411 108.481 108.800 0.155 0.000 2.613 43 G HA2 0.824 4.783 3.960 -0.001 0.000 0.303 43 G HA3 0.824 4.783 3.960 -0.001 0.000 0.303 43 G C -0.378 174.603 174.900 0.135 0.000 1.312 43 G CA 0.138 45.396 45.100 0.264 0.000 1.036 43 G HN 1.424 nan 8.290 nan 0.000 0.513 44 G N -2.226 106.665 108.800 0.152 0.000 2.506 44 G HA2 0.539 4.499 3.960 -0.001 0.000 0.292 44 G HA3 0.539 4.499 3.960 -0.001 0.000 0.292 44 G C -1.425 173.544 174.900 0.116 0.000 1.425 44 G CA -0.375 44.785 45.100 0.100 0.000 0.788 44 G HN 0.708 nan 8.290 nan 0.000 0.490 45 T N 0.667 115.281 114.554 0.099 0.000 2.841 45 T HA 0.461 4.811 4.350 -0.001 0.000 0.285 45 T C -0.638 174.132 174.700 0.117 0.000 0.991 45 T CA -0.369 61.797 62.100 0.110 0.000 0.966 45 T CB 1.676 70.593 68.868 0.081 0.000 0.962 45 T HN 0.571 nan 8.240 nan 0.000 0.438 46 L N 5.492 126.791 121.223 0.126 0.000 2.418 46 L HA 0.418 4.758 4.340 -0.001 0.000 0.274 46 L C 0.849 177.791 176.870 0.119 0.000 1.135 46 L CA 0.241 55.153 54.840 0.120 0.000 0.870 46 L CB -0.066 42.057 42.059 0.107 0.000 1.154 46 L HN 0.784 nan 8.230 nan 0.000 0.462 47 I N 0.742 121.391 120.570 0.131 0.000 4.323 47 I HA 0.422 4.592 4.170 -0.001 0.000 0.328 47 I C 0.390 176.574 176.117 0.112 0.000 1.310 47 I CA -0.208 61.156 61.300 0.107 0.000 1.186 47 I CB 0.042 38.091 38.000 0.083 0.000 1.130 47 I HN 0.396 nan 8.210 nan 0.000 0.411 48 R N 1.103 121.703 120.500 0.165 0.000 2.799 48 R HA 0.372 4.712 4.340 -0.001 0.000 0.270 48 R C 0.069 176.458 176.300 0.148 0.000 1.010 48 R CA -0.583 55.624 56.100 0.178 0.000 0.916 48 R CB 1.244 31.732 30.300 0.314 0.000 1.228 48 R HN 0.063 nan 8.270 nan 0.000 0.469 49 Q N 0.775 120.640 119.800 0.107 0.000 2.297 49 Q HA -0.144 4.196 4.340 -0.001 0.000 0.208 49 Q C 0.692 176.710 176.000 0.030 0.000 0.981 49 Q CA 1.661 57.500 55.803 0.061 0.000 0.876 49 Q CB 0.157 28.920 28.738 0.043 0.000 0.921 49 Q HN 0.426 nan 8.270 nan 0.000 0.446 50 N N -1.910 116.809 118.700 0.031 0.000 2.238 50 N HA 0.026 4.766 4.740 -0.001 0.000 0.235 50 N C -1.316 174.013 175.510 -0.302 0.000 1.209 50 N CA -0.136 52.834 53.050 -0.133 0.000 0.879 50 N CB 0.071 38.439 38.487 -0.199 0.000 1.136 50 N HN 0.051 nan 8.380 nan 0.000 0.517 51 W N 0.261 121.559 121.300 -0.003 0.000 2.957 51 W HA 0.615 5.275 4.660 -0.001 0.000 0.336 51 W C -0.941 175.583 176.519 0.008 0.000 1.087 51 W CA -0.746 56.596 57.345 -0.005 0.000 1.235 51 W CB 2.030 31.479 29.460 -0.018 0.000 1.399 51 W HN -0.324 nan 8.180 nan 0.000 0.480 52 V N 4.636 124.715 119.914 0.276 0.000 2.604 52 V HA 0.457 4.576 4.120 -0.001 0.000 0.305 52 V C -0.242 175.966 176.094 0.190 0.000 1.043 52 V CA -1.143 61.266 62.300 0.181 0.000 0.888 52 V CB 1.852 33.738 31.823 0.105 0.000 0.995 52 V HN 0.605 nan 8.190 nan 0.000 0.429 53 M N 4.330 124.016 119.600 0.142 0.000 2.238 53 M HA 0.651 5.131 4.480 -0.001 0.000 0.350 53 M C -0.396 175.948 176.300 0.072 0.000 1.138 53 M CA 0.436 55.807 55.300 0.119 0.000 1.040 53 M CB 1.484 34.144 32.600 0.099 0.000 1.639 53 M HN 0.829 nan 8.290 nan 0.000 0.451 54 T N 2.689 117.268 114.554 0.041 0.000 2.647 54 T HA 0.800 5.149 4.350 -0.001 0.000 0.295 54 T C -1.542 173.096 174.700 -0.104 0.000 1.126 54 T CA -0.416 61.670 62.100 -0.022 0.000 1.040 54 T CB 1.379 70.232 68.868 -0.025 0.000 1.472 54 T HN 0.832 nan 8.240 nan 0.000 0.500 55 A N 0.513 123.213 122.820 -0.200 0.000 2.327 55 A HA 0.726 5.045 4.320 -0.001 0.000 0.283 55 A C 1.473 178.786 177.584 -0.451 0.000 1.127 55 A CA 0.247 52.080 52.037 -0.340 0.000 0.810 55 A CB 0.304 19.043 19.000 -0.435 0.000 1.066 55 A HN 1.191 nan 8.150 nan 0.000 0.492 56 A N 1.190 123.637 122.820 -0.622 0.000 1.933 56 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 56 A C 1.796 178.959 177.584 -0.702 0.000 1.175 56 A CA 1.797 53.364 52.037 -0.783 0.000 0.628 56 A CB -1.009 17.164 19.000 -1.379 0.000 0.814 56 A HN 1.094 nan 8.150 nan 0.000 0.444 57 H N -1.856 116.788 119.070 -0.710 0.000 2.521 57 H HA -0.063 4.493 4.556 -0.001 0.000 0.286 57 H C 1.772 177.071 175.328 -0.049 0.000 1.034 57 H CA 1.337 57.296 56.048 -0.148 0.000 1.278 57 H CB -0.733 29.073 29.762 0.073 0.000 1.386 57 H HN 0.417 nan 8.280 nan 0.000 0.567 58 c N 1.467 119.778 118.600 -0.482 0.000 2.448 58 c HA 0.003 4.572 4.570 -0.001 0.000 0.280 58 c C 2.274 176.302 174.090 -0.103 0.000 1.398 58 c CA 0.790 56.949 56.329 -0.283 0.000 1.774 58 c CB -0.546 41.783 42.510 -0.302 0.000 1.888 58 c HN 0.666 nan 8.230 nan 0.000 0.519 59 V N -3.193 116.669 119.914 -0.086 0.000 3.006 59 V HA 0.308 4.427 4.120 -0.001 0.000 0.357 59 V C 0.716 176.834 176.094 0.040 0.000 1.377 59 V CA 0.341 62.633 62.300 -0.013 0.000 1.198 59 V CB -0.522 31.298 31.823 -0.005 0.000 1.216 59 V HN 0.173 nan 8.190 nan 0.000 0.520 60 D N 2.119 122.567 120.400 0.079 0.000 2.149 60 D HA 0.076 4.716 4.640 -0.001 0.000 0.201 60 D C 1.622 177.975 176.300 0.087 0.000 0.972 60 D CA 1.559 55.648 54.000 0.149 0.000 0.835 60 D CB 0.171 41.113 40.800 0.237 0.000 0.966 60 D HN 0.713 nan 8.370 nan 0.000 0.476 61 R N 1.616 122.140 120.500 0.041 0.000 2.641 61 R HA 0.106 4.445 4.340 -0.001 0.000 0.269 61 R C 0.484 176.785 176.300 0.001 0.000 1.074 61 R CA -0.065 56.035 56.100 -0.000 0.000 1.133 61 R CB -0.412 29.849 30.300 -0.065 0.000 1.029 61 R HN 0.007 nan 8.270 nan 0.000 0.488 62 E N 2.366 122.563 120.200 -0.005 0.000 2.148 62 E HA 0.179 4.528 4.350 -0.001 0.000 0.308 62 E C -0.457 176.139 176.600 -0.006 0.000 1.278 62 E CA 0.086 56.489 56.400 0.005 0.000 1.368 62 E CB -0.580 29.124 29.700 0.007 0.000 1.229 62 E HN 0.471 nan 8.360 nan 0.000 0.494 63 L N -0.124 121.098 121.223 -0.003 0.000 2.304 63 L HA 0.467 4.807 4.340 -0.001 0.000 0.268 63 L C 0.766 177.677 176.870 0.068 0.000 1.010 63 L CA -0.893 53.952 54.840 0.009 0.000 0.813 63 L CB 1.537 43.575 42.059 -0.036 0.000 1.315 63 L HN -0.041 nan 8.230 nan 0.000 0.445 64 T N 0.481 115.094 114.554 0.099 0.000 2.912 64 T HA 0.724 5.073 4.350 -0.001 0.000 0.280 64 T C -0.517 174.355 174.700 0.286 0.000 0.989 64 T CA -0.565 61.623 62.100 0.148 0.000 0.995 64 T CB 1.362 70.290 68.868 0.100 0.000 1.077 64 T HN 0.743 nan 8.240 nan 0.000 0.531 65 R N -1.299 119.266 120.500 0.109 0.000 2.825 65 R HA 0.567 4.906 4.340 -0.001 0.000 0.274 65 R C -2.522 173.709 176.300 -0.116 0.000 1.026 65 R CA -0.886 55.129 56.100 -0.141 0.000 0.867 65 R CB 0.398 30.313 30.300 -0.642 0.000 1.268 65 R HN 0.389 nan 8.270 nan 0.000 0.491 66 V N 1.956 121.797 119.914 -0.122 0.000 2.555 66 V HA 0.559 4.679 4.120 -0.001 0.000 0.302 66 V C -0.635 175.369 176.094 -0.149 0.000 1.038 66 V CA -0.707 61.536 62.300 -0.094 0.000 0.887 66 V CB 1.952 33.743 31.823 -0.053 0.000 0.991 66 V HN 0.545 nan 8.190 nan 0.000 0.434 67 V N 5.728 125.542 119.914 -0.167 0.000 2.409 67 V HA 0.560 4.680 4.120 -0.001 0.000 0.291 67 V C -0.106 175.884 176.094 -0.174 0.000 1.020 67 V CA -0.588 61.535 62.300 -0.295 0.000 0.848 67 V CB 1.734 33.325 31.823 -0.385 0.000 0.990 67 V HN 0.733 nan 8.190 nan 0.000 0.430 68 V N 1.556 121.366 119.914 -0.173 0.000 2.975 68 V HA 1.000 5.119 4.120 -0.001 0.000 0.318 68 V C 1.004 177.067 176.094 -0.050 0.000 1.077 68 V CA 0.026 62.301 62.300 -0.042 0.000 1.000 68 V CB 1.178 32.994 31.823 -0.012 0.000 1.066 68 V HN 1.518 nan 8.190 nan 0.000 0.452 69 G N 0.908 109.748 108.800 0.066 0.000 2.179 69 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 69 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 69 G C -0.017 174.917 174.900 0.056 0.000 1.010 69 G CA 0.716 45.867 45.100 0.085 0.000 0.736 69 G HN 1.391 nan 8.290 nan 0.000 0.513 70 E N -0.977 119.299 120.200 0.126 0.000 2.277 70 E HA 0.663 5.013 4.350 -0.001 0.000 0.274 70 E C 0.752 177.635 176.600 0.471 0.000 1.022 70 E CA -0.597 55.897 56.400 0.157 0.000 0.853 70 E CB 0.874 30.556 29.700 -0.030 0.000 1.086 70 E HN 0.409 nan 8.360 nan 0.000 0.397 71 H N 2.351 121.598 119.070 0.295 0.000 2.006 71 H HA 0.325 4.881 4.556 -0.001 0.000 0.189 71 H C -0.624 174.963 175.328 0.431 0.000 0.887 71 H CA 0.001 56.271 56.048 0.370 0.000 0.958 71 H CB 0.455 30.320 29.762 0.172 0.000 1.163 71 H HN 0.397 nan 8.280 nan 0.000 0.364 72 N N 1.465 120.270 118.700 0.177 0.000 2.476 72 N HA 0.113 4.853 4.740 -0.001 0.000 0.257 72 N C 0.507 176.017 175.510 -0.000 0.000 0.970 72 N CA -0.098 52.998 53.050 0.076 0.000 0.938 72 N CB 1.172 39.712 38.487 0.087 0.000 1.144 72 N HN 0.404 nan 8.380 nan 0.000 0.500 73 L N 2.911 124.073 121.223 -0.102 0.000 2.353 73 L HA -0.064 4.275 4.340 -0.001 0.000 0.220 73 L C 0.892 177.713 176.870 -0.081 0.000 1.133 73 L CA 1.066 55.780 54.840 -0.210 0.000 0.798 73 L CB -0.135 41.721 42.059 -0.339 0.000 0.922 73 L HN 0.549 nan 8.230 nan 0.000 0.445 74 N N -1.643 117.040 118.700 -0.029 0.000 2.205 74 N HA 0.103 4.843 4.740 -0.001 0.000 0.201 74 N C -0.259 175.258 175.510 0.011 0.000 1.128 74 N CA -0.128 52.920 53.050 -0.004 0.000 0.867 74 N CB 0.641 39.130 38.487 0.004 0.000 0.996 74 N HN 0.319 nan 8.380 nan 0.000 0.503 75 Q N 0.345 120.157 119.800 0.020 0.000 2.389 75 Q HA 0.257 4.597 4.340 -0.001 0.000 0.277 75 Q C -1.385 174.636 176.000 0.035 0.000 1.082 75 Q CA -0.987 54.833 55.803 0.029 0.000 0.810 75 Q CB 1.816 30.576 28.738 0.037 0.000 1.374 75 Q HN 0.010 nan 8.270 nan 0.000 0.422 76 N N 0.705 119.424 118.700 0.031 0.000 2.475 76 N HA 0.017 4.757 4.740 -0.001 0.000 0.267 76 N C -0.378 175.144 175.510 0.020 0.000 1.169 76 N CA 0.587 53.656 53.050 0.032 0.000 0.947 76 N CB 0.531 39.033 38.487 0.025 0.000 1.061 76 N HN 0.547 nan 8.380 nan 0.000 0.466 77 N N 2.119 120.824 118.700 0.008 0.000 2.325 77 N HA 0.180 4.919 4.740 -0.001 0.000 0.182 77 N C 0.669 176.127 175.510 -0.088 0.000 1.088 77 N CA 0.400 53.435 53.050 -0.026 0.000 0.879 77 N CB 0.425 38.903 38.487 -0.015 0.000 0.983 77 N HN 0.744 nan 8.380 nan 0.000 0.471 78 G N 0.548 109.309 108.800 -0.065 0.000 2.153 78 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.252 78 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.252 78 G C 0.768 175.585 174.900 -0.138 0.000 0.994 78 G CA 1.128 46.182 45.100 -0.077 0.000 0.698 78 G HN 0.474 nan 8.290 nan 0.000 0.521 79 T N -3.100 111.344 114.554 -0.182 0.000 3.087 79 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 79 T C 0.387 174.997 174.700 -0.150 0.000 0.956 79 T CA 0.550 62.502 62.100 -0.247 0.000 0.894 79 T CB 0.820 69.336 68.868 -0.587 0.000 1.160 79 T HN 0.327 nan 8.240 nan 0.000 0.532 80 E N 1.996 122.112 120.200 -0.140 0.000 2.383 80 E HA 0.491 4.841 4.350 -0.001 0.000 0.264 80 E C -0.315 176.133 176.600 -0.254 0.000 1.050 80 E CA 0.048 56.295 56.400 -0.255 0.000 0.896 80 E CB 0.525 29.989 29.700 -0.394 0.000 0.982 80 E HN 0.438 nan 8.360 nan 0.000 0.424 81 Q N 1.592 121.166 119.800 -0.377 0.000 2.304 81 Q HA 0.353 4.692 4.340 -0.001 0.000 0.270 81 Q C -1.393 174.372 176.000 -0.391 0.000 1.035 81 Q CA -0.674 54.996 55.803 -0.222 0.000 0.781 81 Q CB 1.482 30.159 28.738 -0.102 0.000 1.261 81 Q HN 0.503 nan 8.270 nan 0.000 0.444 82 Y N 0.707 120.939 120.300 -0.113 0.000 2.331 82 Y HA 0.608 5.158 4.550 -0.001 0.000 0.338 82 Y C -0.215 175.591 175.900 -0.157 0.000 0.992 82 Y CA -0.890 57.105 58.100 -0.175 0.000 1.121 82 Y CB 1.702 40.020 38.460 -0.236 0.000 1.184 82 Y HN 0.341 nan 8.280 nan 0.000 0.469 83 V N 2.733 122.617 119.914 -0.050 0.000 2.841 83 V HA 0.859 4.978 4.120 -0.001 0.000 0.310 83 V C -0.005 176.038 176.094 -0.085 0.000 1.090 83 V CA -0.554 61.710 62.300 -0.060 0.000 0.930 83 V CB 1.895 33.681 31.823 -0.062 0.000 1.014 83 V HN 0.902 nan 8.190 nan 0.000 0.425 84 G N 3.636 112.398 108.800 -0.063 0.000 2.599 84 G HA2 0.498 4.458 3.960 -0.001 0.000 0.264 84 G HA3 0.498 4.458 3.960 -0.001 0.000 0.264 84 G C -0.707 174.166 174.900 -0.044 0.000 1.200 84 G CA -0.395 44.681 45.100 -0.042 0.000 0.896 84 G HN 0.893 nan 8.290 nan 0.000 0.536 85 V N 0.780 120.684 119.914 -0.016 0.000 2.350 85 V HA 0.187 4.307 4.120 -0.001 0.000 0.276 85 V C 1.079 177.151 176.094 -0.036 0.000 1.028 85 V CA -0.198 62.083 62.300 -0.033 0.000 0.860 85 V CB 1.130 32.955 31.823 0.003 0.000 0.990 85 V HN 0.997 nan 8.190 nan 0.000 0.453 86 Q N 4.176 123.924 119.800 -0.086 0.000 2.165 86 Q HA 0.126 4.465 4.340 -0.001 0.000 0.197 86 Q C 0.800 176.760 176.000 -0.066 0.000 0.952 86 Q CA 1.022 56.776 55.803 -0.082 0.000 0.848 86 Q CB 0.471 29.133 28.738 -0.128 0.000 0.931 86 Q HN 0.661 nan 8.270 nan 0.000 0.470 87 K N 0.160 120.505 120.400 -0.092 0.000 2.523 87 K HA 0.431 4.751 4.320 -0.001 0.000 0.257 87 K C -1.718 174.888 176.600 0.010 0.000 0.932 87 K CA -0.492 55.774 56.287 -0.034 0.000 0.812 87 K CB 1.571 34.050 32.500 -0.036 0.000 1.326 87 K HN 0.054 nan 8.250 nan 0.000 0.433 88 I N 4.114 124.722 120.570 0.064 0.000 2.382 88 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 88 I C -0.814 175.392 176.117 0.148 0.000 1.002 88 I CA -1.129 60.233 61.300 0.104 0.000 1.135 88 I CB 1.909 39.959 38.000 0.082 0.000 1.288 88 I HN 0.217 nan 8.210 nan 0.000 0.448 89 V N 7.521 127.562 119.914 0.211 0.000 2.293 89 V HA 0.288 4.407 4.120 -0.001 0.000 0.275 89 V C 0.263 176.553 176.094 0.327 0.000 1.021 89 V CA -0.611 61.834 62.300 0.241 0.000 0.815 89 V CB 1.472 33.423 31.823 0.213 0.000 1.025 89 V HN 0.393 nan 8.190 nan 0.000 0.448 90 V N 3.827 123.905 119.914 0.273 0.000 2.785 90 V HA 0.258 4.377 4.120 -0.001 0.000 0.300 90 V C 0.609 176.897 176.094 0.323 0.000 1.062 90 V CA -0.695 61.752 62.300 0.246 0.000 1.029 90 V CB 1.312 33.248 31.823 0.190 0.000 1.024 90 V HN 0.809 nan 8.190 nan 0.000 0.477 91 H N 5.746 124.845 119.070 0.048 0.000 2.964 91 H HA 0.061 4.616 4.556 -0.001 0.000 0.328 91 H C -1.800 173.584 175.328 0.094 0.000 1.030 91 H CA -1.270 54.689 56.048 -0.149 0.000 1.445 91 H CB 1.618 31.069 29.762 -0.518 0.000 1.449 91 H HN 0.368 nan 8.280 nan 0.000 0.581 92 P HA -0.154 nan 4.420 nan 0.000 0.218 92 P C 0.672 178.140 177.300 0.280 0.000 1.146 92 P CA 1.464 64.619 63.100 0.093 0.000 0.813 92 P CB -0.087 31.564 31.700 -0.082 0.000 0.778 93 Y N -3.420 116.991 120.300 0.184 0.000 2.466 93 Y HA 0.030 4.580 4.550 -0.001 0.000 0.272 93 Y C 1.163 176.987 175.900 -0.127 0.000 1.169 93 Y CA -1.112 56.861 58.100 -0.212 0.000 1.285 93 Y CB 0.112 37.997 38.460 -0.958 0.000 1.078 93 Y HN 0.048 nan 8.280 nan 0.000 0.523 94 W N 3.049 124.421 121.300 0.120 0.000 2.264 94 W HA -0.000 4.659 4.660 -0.001 0.000 0.331 94 W C -0.854 175.702 176.519 0.061 0.000 1.364 94 W CA 0.305 57.714 57.345 0.108 0.000 1.253 94 W CB 0.611 30.140 29.460 0.114 0.000 1.215 94 W HN 0.039 nan 8.180 nan 0.000 0.561 95 N N 4.073 122.195 118.700 -0.963 0.000 2.491 95 N HA 0.114 4.853 4.740 -0.001 0.000 0.274 95 N C 0.650 175.311 175.510 -1.415 0.000 1.023 95 N CA -0.195 52.315 53.050 -0.901 0.000 0.902 95 N CB 1.459 39.659 38.487 -0.478 0.000 1.267 95 N HN 0.382 nan 8.380 nan 0.000 0.503 96 T N 0.802 114.713 114.554 -1.071 0.000 2.721 96 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 96 T C 0.334 174.814 174.700 -0.368 0.000 1.038 96 T CA 1.311 63.079 62.100 -0.552 0.000 1.145 96 T CB 0.015 68.837 68.868 -0.077 0.000 0.858 96 T HN 0.521 nan 8.240 nan 0.000 0.459 97 D N 0.825 121.024 120.400 -0.335 0.000 2.336 97 D HA 0.210 4.850 4.640 -0.001 0.000 0.228 97 D C 0.330 176.485 176.300 -0.242 0.000 1.120 97 D CA 0.181 54.048 54.000 -0.221 0.000 0.839 97 D CB 0.289 40.995 40.800 -0.157 0.000 0.932 97 D HN 0.361 nan 8.370 nan 0.000 0.509 98 D N -1.499 118.693 120.400 -0.347 0.000 2.895 98 D HA 0.528 5.167 4.640 -0.001 0.000 0.320 98 D C 0.163 176.290 176.300 -0.289 0.000 1.249 98 D CA 0.272 54.105 54.000 -0.277 0.000 0.997 98 D CB 1.174 41.833 40.800 -0.235 0.000 1.430 98 D HN -0.130 nan 8.370 nan 0.000 0.558 99 A N -1.311 121.488 122.820 -0.034 0.000 3.624 99 A HA 0.296 4.615 4.320 -0.001 0.000 0.225 99 A C 1.491 179.112 177.584 0.062 0.000 0.899 99 A CA 1.335 53.394 52.037 0.035 0.000 1.848 99 A CB -2.245 16.783 19.000 0.046 0.000 0.804 99 A HN 2.025 nan 8.150 nan 0.000 0.720 100 G N -2.504 106.360 108.800 0.106 0.000 2.472 100 G HA2 0.242 4.201 3.960 -0.001 0.000 0.205 100 G HA3 0.242 4.201 3.960 -0.001 0.000 0.205 100 G C 0.392 175.424 174.900 0.220 0.000 1.270 100 G CA 0.582 45.701 45.100 0.032 0.000 0.974 100 G HN 1.919 nan 8.290 nan 0.000 0.542 101 Y N -1.308 119.056 120.300 0.107 0.000 4.177 101 Y HA -0.173 4.376 4.550 -0.001 0.000 0.227 101 Y C 0.855 176.704 175.900 -0.085 0.000 1.154 101 Y CA 1.056 59.096 58.100 -0.099 0.000 1.887 101 Y CB -1.502 36.920 38.460 -0.063 0.000 1.594 101 Y HN 0.707 nan 8.280 nan 0.000 0.668 102 D N 1.807 122.185 120.400 -0.038 0.000 2.551 102 D HA 0.457 5.097 4.640 -0.001 0.000 0.223 102 D C -0.129 175.910 176.300 -0.434 0.000 1.144 102 D CA 0.394 54.178 54.000 -0.359 0.000 1.025 102 D CB -0.267 40.455 40.800 -0.129 0.000 1.085 102 D HN 0.466 nan 8.370 nan 0.000 0.506 103 I N 0.739 121.017 120.570 -0.487 0.000 2.842 103 I HA 0.646 4.815 4.170 -0.001 0.000 0.297 103 I C -1.933 174.044 176.117 -0.233 0.000 1.380 103 I CA -0.585 60.480 61.300 -0.391 0.000 1.018 103 I CB 1.764 39.418 38.000 -0.577 0.000 1.311 103 I HN 0.233 nan 8.210 nan 0.000 0.439 104 A N 7.023 129.832 122.820 -0.019 0.000 2.594 104 A HA 0.804 5.124 4.320 -0.001 0.000 0.295 104 A C -2.142 175.602 177.584 0.266 0.000 1.071 104 A CA -0.553 51.593 52.037 0.181 0.000 0.685 104 A CB 1.811 20.830 19.000 0.031 0.000 1.285 104 A HN 0.608 nan 8.150 nan 0.000 0.405 105 L N 1.469 122.895 121.223 0.338 0.000 2.346 105 L HA 0.583 4.923 4.340 -0.001 0.000 0.276 105 L C -1.064 176.027 176.870 0.368 0.000 1.006 105 L CA -0.563 54.468 54.840 0.319 0.000 0.817 105 L CB 1.699 43.860 42.059 0.171 0.000 1.272 105 L HN 0.608 nan 8.230 nan 0.000 0.421 106 L N 3.577 124.995 121.223 0.324 0.000 2.305 106 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 106 L C -0.089 176.725 176.870 -0.093 0.000 1.013 106 L CA -0.506 54.411 54.840 0.129 0.000 0.819 106 L CB 1.734 43.830 42.059 0.062 0.000 1.227 106 L HN 0.566 nan 8.230 nan 0.000 0.417 107 R N 3.634 123.852 120.500 -0.469 0.000 2.265 107 R HA 0.522 4.862 4.340 -0.001 0.000 0.314 107 R C -0.729 175.270 176.300 -0.502 0.000 1.053 107 R CA -0.505 54.958 56.100 -1.061 0.000 0.931 107 R CB 0.705 30.252 30.300 -1.253 0.000 1.024 107 R HN 0.593 nan 8.270 nan 0.000 0.457 108 L N 3.794 124.756 121.223 -0.434 0.000 2.395 108 L HA 0.243 4.583 4.340 -0.001 0.000 0.269 108 L C 1.550 178.297 176.870 -0.204 0.000 1.133 108 L CA -0.323 54.377 54.840 -0.234 0.000 0.812 108 L CB 1.242 43.202 42.059 -0.166 0.000 1.125 108 L HN 0.830 nan 8.230 nan 0.000 0.452 109 A N 2.052 124.794 122.820 -0.129 0.000 1.972 109 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 109 A C 0.749 178.281 177.584 -0.087 0.000 1.169 109 A CA 1.195 53.174 52.037 -0.096 0.000 0.635 109 A CB -0.194 18.771 19.000 -0.058 0.000 0.810 109 A HN 0.786 nan 8.150 nan 0.000 0.446 110 Q N -1.464 118.285 119.800 -0.085 0.000 2.462 110 Q HA 0.504 4.844 4.340 -0.001 0.000 0.285 110 Q C -1.355 174.605 176.000 -0.067 0.000 1.035 110 Q CA -0.654 55.110 55.803 -0.065 0.000 0.799 110 Q CB 0.828 29.541 28.738 -0.041 0.000 1.452 110 Q HN 0.030 nan 8.270 nan 0.000 0.404 111 S N 1.072 116.742 115.700 -0.049 0.000 2.528 111 S HA 0.342 4.811 4.470 -0.001 0.000 0.277 111 S C 0.694 175.282 174.600 -0.019 0.000 1.297 111 S CA -0.636 57.544 58.200 -0.034 0.000 1.052 111 S CB 0.595 63.785 63.200 -0.016 0.000 0.917 111 S HN 0.476 nan 8.310 nan 0.000 0.492 112 V N 2.194 122.099 119.914 -0.013 0.000 3.003 112 V HA 0.498 4.617 4.120 -0.001 0.000 0.305 112 V C 0.364 176.462 176.094 0.007 0.000 1.078 112 V CA -0.590 61.706 62.300 -0.006 0.000 1.083 112 V CB 0.601 32.420 31.823 -0.006 0.000 1.039 112 V HN 0.693 nan 8.190 nan 0.000 0.481 113 T N 5.110 119.670 114.554 0.009 0.000 2.817 113 T HA 0.530 4.880 4.350 -0.001 0.000 0.293 113 T C -0.035 174.681 174.700 0.027 0.000 0.964 113 T CA -0.223 61.887 62.100 0.017 0.000 1.085 113 T CB 0.555 69.433 68.868 0.017 0.000 0.921 113 T HN 0.588 nan 8.240 nan 0.000 0.502 114 L N 4.661 125.900 121.223 0.027 0.000 2.350 114 L HA 0.515 4.854 4.340 -0.001 0.000 0.275 114 L C 0.489 177.375 176.870 0.027 0.000 1.099 114 L CA -0.570 54.288 54.840 0.030 0.000 0.808 114 L CB 0.472 42.546 42.059 0.025 0.000 1.149 114 L HN 0.819 nan 8.230 nan 0.000 0.442 115 N N -1.016 117.702 118.700 0.029 0.000 3.517 115 N HA 0.153 4.892 4.740 -0.001 0.000 0.329 115 N C 0.152 175.636 175.510 -0.044 0.000 1.569 115 N CA -0.380 52.680 53.050 0.017 0.000 0.852 115 N CB 0.234 38.765 38.487 0.073 0.000 1.955 115 N HN 0.240 nan 8.380 nan 0.000 0.555 116 S N -1.317 114.302 115.700 -0.136 0.000 2.400 116 S HA -0.139 4.330 4.470 -0.001 0.000 0.232 116 S C 0.801 175.093 174.600 -0.514 0.000 1.025 116 S CA 1.374 59.339 58.200 -0.391 0.000 0.993 116 S CB -0.753 62.066 63.200 -0.635 0.000 0.808 116 S HN 0.568 nan 8.310 nan 0.000 0.478 117 Y N 0.380 120.667 120.300 -0.022 0.000 2.449 117 Y HA 0.454 5.003 4.550 -0.001 0.000 0.254 117 Y C 0.196 176.106 175.900 0.016 0.000 1.140 117 Y CA -0.429 57.666 58.100 -0.008 0.000 1.272 117 Y CB 0.565 39.022 38.460 -0.005 0.000 1.114 117 Y HN -0.008 nan 8.280 nan 0.000 0.525 118 V N 2.006 121.991 119.914 0.118 0.000 2.398 118 V HA 0.393 4.512 4.120 -0.001 0.000 0.282 118 V C -0.723 175.405 176.094 0.057 0.000 1.014 118 V CA -0.740 61.615 62.300 0.092 0.000 0.838 118 V CB 1.204 33.075 31.823 0.080 0.000 1.018 118 V HN 0.008 nan 8.190 nan 0.000 0.432 119 Q N 3.193 123.030 119.800 0.061 0.000 2.456 119 Q HA 0.622 4.962 4.340 -0.001 0.000 0.283 119 Q C -0.892 175.153 176.000 0.075 0.000 1.084 119 Q CA -0.783 55.051 55.803 0.050 0.000 0.801 119 Q CB 3.353 32.108 28.738 0.028 0.000 1.434 119 Q HN 0.588 nan 8.270 nan 0.000 0.419 120 L N 0.818 122.082 121.223 0.069 0.000 2.380 120 L HA 0.380 4.720 4.340 -0.001 0.000 0.273 120 L C 1.010 177.936 176.870 0.095 0.000 1.138 120 L CA -0.384 54.505 54.840 0.081 0.000 0.832 120 L CB 0.397 42.497 42.059 0.068 0.000 1.124 120 L HN 0.645 nan 8.230 nan 0.000 0.454 121 G N 2.311 111.177 108.800 0.112 0.000 2.432 121 G HA2 0.383 4.342 3.960 -0.001 0.000 0.257 121 G HA3 0.383 4.342 3.960 -0.001 0.000 0.257 121 G C -0.258 174.706 174.900 0.106 0.000 1.238 121 G CA -0.458 44.723 45.100 0.134 0.000 0.838 121 G HN 0.348 nan 8.290 nan 0.000 0.547 122 V N 3.536 123.524 119.914 0.123 0.000 2.455 122 V HA 0.196 4.315 4.120 -0.001 0.000 0.273 122 V C 0.591 176.723 176.094 0.064 0.000 1.045 122 V CA -0.143 62.212 62.300 0.091 0.000 0.976 122 V CB 0.580 32.471 31.823 0.112 0.000 0.993 122 V HN 0.451 nan 8.190 nan 0.000 0.475 123 L N 7.590 128.826 121.223 0.021 0.000 2.334 123 L HA 0.547 4.887 4.340 -0.001 0.000 0.275 123 L C -1.832 174.991 176.870 -0.078 0.000 1.036 123 L CA -1.721 53.099 54.840 -0.032 0.000 0.807 123 L CB 1.868 43.916 42.059 -0.018 0.000 1.231 123 L HN 0.457 nan 8.230 nan 0.000 0.438 124 P HA 0.213 nan 4.420 nan 0.000 0.274 124 P C -0.456 176.782 177.300 -0.104 0.000 1.246 124 P CA -0.501 62.468 63.100 -0.219 0.000 0.795 124 P CB 0.505 31.845 31.700 -0.601 0.000 1.006 125 R N 0.942 121.410 120.500 -0.053 0.000 2.643 125 R HA 0.463 4.802 4.340 -0.001 0.000 0.270 125 R C 0.881 177.165 176.300 -0.026 0.000 1.061 125 R CA 0.149 56.233 56.100 -0.026 0.000 1.107 125 R CB -1.128 29.168 30.300 -0.007 0.000 0.999 125 R HN 0.773 nan 8.270 nan 0.000 0.460 126 A N 0.516 123.325 122.820 -0.017 0.000 2.565 126 A HA 0.446 4.765 4.320 -0.001 0.000 0.237 126 A C 1.907 179.481 177.584 -0.017 0.000 1.053 126 A CA 1.104 53.132 52.037 -0.015 0.000 0.755 126 A CB -0.558 18.436 19.000 -0.011 0.000 0.980 126 A HN 2.599 nan 8.150 nan 0.000 0.506 127 G N 1.839 110.625 108.800 -0.024 0.000 2.234 127 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 127 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 127 G C 0.532 175.428 174.900 -0.008 0.000 0.987 127 G CA 0.611 45.697 45.100 -0.024 0.000 0.625 127 G HN 1.356 nan 8.290 nan 0.000 0.532 128 T N 2.578 117.137 114.554 0.008 0.000 2.871 128 T HA 0.446 4.795 4.350 -0.001 0.000 0.296 128 T C 0.411 175.154 174.700 0.072 0.000 0.998 128 T CA 0.465 62.592 62.100 0.046 0.000 1.162 128 T CB 0.975 69.891 68.868 0.079 0.000 0.947 128 T HN 0.276 nan 8.240 nan 0.000 0.536 129 I N 4.087 124.689 120.570 0.053 0.000 2.465 129 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 129 I C 0.177 176.305 176.117 0.019 0.000 1.014 129 I CA -0.870 60.453 61.300 0.038 0.000 1.093 129 I CB 1.585 39.590 38.000 0.008 0.000 1.267 129 I HN 0.496 nan 8.210 nan 0.000 0.431 130 L N 4.920 126.135 121.223 -0.013 0.000 2.371 130 L HA 0.473 4.812 4.340 -0.001 0.000 0.272 130 L C 1.193 178.032 176.870 -0.053 0.000 1.124 130 L CA -0.451 54.343 54.840 -0.076 0.000 0.816 130 L CB 0.309 42.262 42.059 -0.176 0.000 1.129 130 L HN 0.817 nan 8.230 nan 0.000 0.448 131 R N 1.903 122.371 120.500 -0.054 0.000 2.738 131 R HA 0.057 4.397 4.340 -0.001 0.000 0.268 131 R C 0.040 176.311 176.300 -0.048 0.000 1.062 131 R CA -0.352 55.725 56.100 -0.039 0.000 1.158 131 R CB -0.325 29.954 30.300 -0.034 0.000 1.046 131 R HN 0.762 nan 8.270 nan 0.000 0.493 132 N N 0.639 119.317 118.700 -0.038 0.000 2.407 132 N HA -0.066 4.674 4.740 -0.001 0.000 0.250 132 N C 0.022 175.503 175.510 -0.049 0.000 1.236 132 N CA 1.229 54.252 53.050 -0.045 0.000 0.879 132 N CB 0.353 38.815 38.487 -0.041 0.000 1.088 132 N HN 0.869 nan 8.380 nan 0.000 0.450 133 N N 0.213 118.878 118.700 -0.059 0.000 2.747 133 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 133 N C -1.374 174.090 175.510 -0.076 0.000 1.107 133 N CA 0.884 53.896 53.050 -0.063 0.000 0.707 133 N CB -1.222 37.246 38.487 -0.031 0.000 1.054 133 N HN 0.434 nan 8.380 nan 0.000 0.555 134 S N 1.065 116.704 115.700 -0.102 0.000 2.565 134 S HA 0.308 4.778 4.470 -0.001 0.000 0.276 134 S C -2.228 172.283 174.600 -0.148 0.000 1.326 134 S CA -0.733 57.400 58.200 -0.112 0.000 1.045 134 S CB 1.103 64.217 63.200 -0.144 0.000 0.918 134 S HN 0.188 nan 8.310 nan 0.000 0.505 135 P HA 0.274 nan 4.420 nan 0.000 0.271 135 P C -0.960 176.309 177.300 -0.051 0.000 1.233 135 P CA -0.149 62.931 63.100 -0.034 0.000 0.764 135 P CB -0.057 31.763 31.700 0.201 0.000 0.825 136 c N 3.810 122.273 118.600 -0.228 0.000 3.090 136 c HA 0.556 5.125 4.570 -0.001 0.000 0.305 136 c C -0.877 173.101 174.090 -0.187 0.000 1.292 136 c CA -0.483 55.799 56.329 -0.078 0.000 1.482 136 c CB 1.471 43.860 42.510 -0.203 0.000 1.897 136 c HN 0.508 nan 8.230 nan 0.000 0.469 137 Y N 0.948 121.287 120.300 0.064 0.000 2.391 137 Y HA 0.658 5.208 4.550 -0.001 0.000 0.341 137 Y C 0.029 175.826 175.900 -0.172 0.000 0.965 137 Y CA -0.498 57.585 58.100 -0.030 0.000 1.067 137 Y CB 1.386 39.784 38.460 -0.104 0.000 1.199 137 Y HN 0.662 nan 8.280 nan 0.000 0.450 138 I N 3.727 124.306 120.570 0.014 0.000 2.428 138 I HA 0.573 4.743 4.170 -0.001 0.000 0.296 138 I C -0.483 175.576 176.117 -0.096 0.000 0.985 138 I CA -0.142 61.141 61.300 -0.028 0.000 1.260 138 I CB 1.053 39.121 38.000 0.114 0.000 1.389 138 I HN 0.779 nan 8.210 nan 0.000 0.484 139 T N 2.675 117.128 114.554 -0.168 0.000 2.906 139 T HA 0.945 5.294 4.350 -0.001 0.000 0.295 139 T C -0.368 174.223 174.700 -0.183 0.000 1.061 139 T CA -0.499 61.446 62.100 -0.259 0.000 1.000 139 T CB 1.879 70.459 68.868 -0.480 0.000 1.103 139 T HN 1.103 nan 8.240 nan 0.000 0.486 140 G N -0.246 108.381 108.800 -0.289 0.000 2.321 140 G HA2 0.329 4.289 3.960 -0.001 0.000 0.298 140 G HA3 0.329 4.289 3.960 -0.001 0.000 0.298 140 G C -1.115 173.599 174.900 -0.310 0.000 1.385 140 G CA -0.859 44.104 45.100 -0.229 0.000 0.856 140 G HN 0.687 nan 8.290 nan 0.000 0.584 141 W N 1.137 122.391 121.300 -0.078 0.000 3.223 141 W HA 0.371 5.031 4.660 -0.000 0.000 0.389 141 W C 1.244 177.704 176.519 -0.099 0.000 1.118 141 W CA -0.113 57.113 57.345 -0.199 0.000 1.902 141 W CB 0.760 29.895 29.460 -0.543 0.000 1.094 141 W HN 0.851 nan 8.180 nan 0.000 0.666 142 G N 1.153 110.067 108.800 0.190 0.000 2.716 142 G HA2 0.210 4.170 3.960 -0.001 0.000 0.251 142 G HA3 0.210 4.170 3.960 -0.001 0.000 0.251 142 G C 0.197 175.174 174.900 0.128 0.000 1.224 142 G CA -0.615 44.597 45.100 0.187 0.000 0.891 142 G HN -0.021 nan 8.290 nan 0.000 0.561 143 L N -0.158 121.139 121.223 0.122 0.000 2.543 143 L HA 0.012 4.352 4.340 -0.001 0.000 0.285 143 L C 2.010 178.924 176.870 0.073 0.000 1.236 143 L CA 0.504 55.400 54.840 0.094 0.000 0.871 143 L CB 0.291 42.403 42.059 0.088 0.000 1.121 143 L HN 0.785 nan 8.230 nan 0.000 0.501 144 T N -0.664 113.927 114.554 0.062 0.000 3.107 144 T HA 0.204 4.554 4.350 -0.001 0.000 0.249 144 T C 0.764 175.492 174.700 0.047 0.000 1.096 144 T CA 0.027 62.157 62.100 0.050 0.000 1.012 144 T CB 0.221 69.115 68.868 0.044 0.000 0.977 144 T HN 0.621 nan 8.240 nan 0.000 0.527 148 N N 0.401 119.130 118.700 0.048 0.000 2.714 148 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 148 N C 0.608 176.146 175.510 0.047 0.000 1.117 148 N CA 1.509 54.587 53.050 0.047 0.000 0.719 148 N CB -0.900 37.610 38.487 0.038 0.000 1.081 148 N HN 0.911 nan 8.380 nan 0.000 0.557 149 G N -0.214 108.617 108.800 0.051 0.000 2.882 149 G HA2 0.505 4.464 3.960 -0.001 0.000 0.164 149 G HA3 0.505 4.464 3.960 -0.001 0.000 0.164 149 G C 0.062 174.997 174.900 0.058 0.000 1.429 149 G CA 0.116 45.246 45.100 0.050 0.000 1.059 149 G HN 0.343 nan 8.290 nan 0.000 0.581 150 Q N -1.157 118.678 119.800 0.060 0.000 2.484 150 Q HA 0.612 4.952 4.340 -0.001 0.000 0.285 150 Q C -0.855 175.191 176.000 0.077 0.000 1.097 150 Q CA -0.922 54.921 55.803 0.068 0.000 0.802 150 Q CB 1.779 30.551 28.738 0.057 0.000 1.444 150 Q HN 0.358 nan 8.270 nan 0.000 0.429 151 L N 1.321 122.598 121.223 0.090 0.000 2.499 151 L HA 0.257 4.596 4.340 -0.001 0.000 0.281 151 L C 0.354 177.275 176.870 0.086 0.000 1.234 151 L CA -0.098 54.804 54.840 0.102 0.000 0.839 151 L CB 0.206 42.328 42.059 0.106 0.000 1.104 151 L HN 0.830 nan 8.230 nan 0.000 0.500 152 A N 2.419 125.300 122.820 0.103 0.000 2.354 152 A HA 0.228 4.547 4.320 -0.001 0.000 0.269 152 A C 0.742 178.411 177.584 0.143 0.000 1.109 152 A CA -0.337 51.757 52.037 0.095 0.000 0.800 152 A CB 0.748 19.784 19.000 0.059 0.000 1.045 152 A HN 0.907 nan 8.150 nan 0.000 0.489 153 Q N 0.166 120.025 119.800 0.098 0.000 2.137 153 Q HA -0.020 4.319 4.340 -0.001 0.000 0.198 153 Q C 0.608 176.699 176.000 0.152 0.000 0.960 153 Q CA 1.497 57.353 55.803 0.089 0.000 0.847 153 Q CB -0.080 28.685 28.738 0.046 0.000 0.915 153 Q HN 0.927 nan 8.270 nan 0.000 0.448 154 T N -1.412 113.188 114.554 0.076 0.000 2.895 154 T HA 0.438 4.787 4.350 -0.001 0.000 0.283 154 T C -0.225 174.331 174.700 -0.239 0.000 1.014 154 T CA -0.962 61.080 62.100 -0.097 0.000 1.037 154 T CB 1.533 70.283 68.868 -0.197 0.000 1.006 154 T HN 0.010 nan 8.240 nan 0.000 0.468 155 L N 2.735 123.625 121.223 -0.554 0.000 2.578 155 L HA 0.187 4.526 4.340 -0.001 0.000 0.279 155 L C 0.074 176.700 176.870 -0.408 0.000 1.227 155 L CA 0.892 55.191 54.840 -0.902 0.000 0.900 155 L CB -0.091 41.522 42.059 -0.744 0.000 1.144 155 L HN 0.647 nan 8.230 nan 0.000 0.496 156 Q N 4.542 124.117 119.800 -0.374 0.000 2.297 156 Q HA 0.469 4.808 4.340 -0.001 0.000 0.268 156 Q C -1.101 174.824 176.000 -0.125 0.000 1.045 156 Q CA -0.603 55.107 55.803 -0.154 0.000 0.861 156 Q CB 2.079 30.760 28.738 -0.095 0.000 1.344 156 Q HN 0.757 nan 8.270 nan 0.000 0.452 157 Q N -0.820 118.972 119.800 -0.013 0.000 2.389 157 Q HA 0.872 5.212 4.340 -0.001 0.000 0.277 157 Q C -1.736 174.362 176.000 0.164 0.000 1.082 157 Q CA -1.102 54.719 55.803 0.030 0.000 0.810 157 Q CB 2.259 31.041 28.738 0.073 0.000 1.374 157 Q HN 0.533 nan 8.270 nan 0.000 0.422 158 A N 1.953 124.906 122.820 0.220 0.000 2.422 158 A HA 0.480 4.799 4.320 -0.001 0.000 0.302 158 A C -2.054 175.657 177.584 0.212 0.000 1.041 158 A CA -0.639 51.531 52.037 0.222 0.000 0.708 158 A CB 1.261 20.331 19.000 0.117 0.000 1.257 158 A HN 0.707 nan 8.150 nan 0.000 0.414 159 Y N 3.023 123.301 120.300 -0.037 0.000 2.531 159 Y HA 0.514 5.064 4.550 -0.001 0.000 0.347 159 Y C -0.649 175.135 175.900 -0.193 0.000 1.024 159 Y CA -0.363 57.497 58.100 -0.401 0.000 1.306 159 Y CB 0.312 38.557 38.460 -0.359 0.000 1.149 159 Y HN 0.476 nan 8.280 nan 0.000 0.527 160 L N 10.059 130.967 121.223 -0.525 0.000 2.417 160 L HA 0.379 4.719 4.340 -0.001 0.000 0.259 160 L C -2.519 174.068 176.870 -0.472 0.000 1.023 160 L CA -2.073 52.552 54.840 -0.359 0.000 0.901 160 L CB 1.351 43.340 42.059 -0.115 0.000 1.227 160 L HN 0.511 nan 8.230 nan 0.000 0.454 161 P HA 0.050 nan 4.420 nan 0.000 0.269 161 P C 0.197 177.371 177.300 -0.209 0.000 1.209 161 P CA -0.048 62.806 63.100 -0.410 0.000 0.776 161 P CB 0.614 32.127 31.700 -0.313 0.000 0.876 162 T N -0.756 113.693 114.554 -0.174 0.000 2.860 162 T HA 0.296 4.646 4.350 -0.001 0.000 0.299 162 T C -0.060 174.603 174.700 -0.061 0.000 1.045 162 T CA -0.458 61.579 62.100 -0.106 0.000 1.071 162 T CB 0.165 68.965 68.868 -0.114 0.000 0.985 162 T HN 0.072 nan 8.240 nan 0.000 0.537 163 V N 3.366 123.265 119.914 -0.026 0.000 2.409 163 V HA 0.289 4.409 4.120 -0.001 0.000 0.290 163 V C -0.084 175.984 176.094 -0.043 0.000 1.017 163 V CA -1.149 61.125 62.300 -0.043 0.000 0.841 163 V CB 0.883 32.697 31.823 -0.015 0.000 1.003 163 V HN 1.157 nan 8.190 nan 0.000 0.426 164 D N 2.766 123.134 120.400 -0.054 0.000 2.390 164 D HA -0.134 4.506 4.640 -0.001 0.000 0.236 164 D C 1.041 177.344 176.300 0.005 0.000 1.189 164 D CA -0.009 53.985 54.000 -0.010 0.000 0.887 164 D CB 0.675 41.468 40.800 -0.011 0.000 1.198 164 D HN 0.476 nan 8.370 nan 0.000 0.444 165 Y N 1.438 121.710 120.300 -0.046 0.000 2.151 165 Y HA -0.247 4.302 4.550 -0.001 0.000 0.284 165 Y C 2.467 178.343 175.900 -0.039 0.000 1.166 165 Y CA 2.608 60.689 58.100 -0.031 0.000 1.163 165 Y CB -0.744 37.705 38.460 -0.019 0.000 0.974 165 Y HN 0.519 nan 8.280 nan 0.000 0.511 166 A N 0.332 123.079 122.820 -0.121 0.000 1.908 166 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 166 A C 2.348 179.778 177.584 -0.257 0.000 1.181 166 A CA 2.251 54.169 52.037 -0.198 0.000 0.627 166 A CB -1.093 17.869 19.000 -0.062 0.000 0.818 166 A HN 0.587 nan 8.150 nan 0.000 0.445 167 I N -1.554 118.863 120.570 -0.256 0.000 2.277 167 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 167 I C 2.624 178.422 176.117 -0.533 0.000 1.094 167 I CA 0.906 61.971 61.300 -0.393 0.000 1.393 167 I CB -0.467 37.266 38.000 -0.446 0.000 1.078 167 I HN 0.497 nan 8.210 nan 0.000 0.417 168 c N 1.204 119.577 118.600 -0.377 0.000 2.422 168 c HA -0.092 4.478 4.570 -0.001 0.000 0.279 168 c C 2.463 176.545 174.090 -0.013 0.000 1.305 168 c CA 1.284 57.524 56.329 -0.149 0.000 1.757 168 c CB -1.096 41.430 42.510 0.027 0.000 1.962 168 c HN 0.576 nan 8.230 nan 0.000 0.499 169 S N -0.003 115.552 115.700 -0.242 0.000 3.697 169 S HA 0.185 4.654 4.470 -0.001 0.000 0.207 169 S C 0.960 175.494 174.600 -0.111 0.000 1.459 169 S CA 0.816 58.882 58.200 -0.223 0.000 1.122 169 S CB -0.078 62.709 63.200 -0.689 0.000 1.311 169 S HN 0.706 nan 8.310 nan 0.000 0.487 170 S N 0.214 115.962 115.700 0.081 0.000 2.510 170 S HA -0.317 4.152 4.470 -0.001 0.000 0.327 170 S C 0.589 175.118 174.600 -0.119 0.000 1.444 170 S CA 2.279 60.478 58.200 -0.000 0.000 1.271 170 S CB -0.861 62.360 63.200 0.035 0.000 1.172 170 S HN 0.856 nan 8.310 nan 0.000 0.651 171 Y N -1.997 118.254 120.300 -0.082 0.000 2.854 171 Y HA 0.406 4.956 4.550 -0.001 0.000 0.174 171 Y C 1.714 177.505 175.900 -0.181 0.000 0.895 171 Y CA 0.406 58.431 58.100 -0.126 0.000 1.392 171 Y CB -0.762 37.692 38.460 -0.010 0.000 1.071 171 Y HN 0.213 nan 8.280 nan 0.000 0.446 172 W N 0.324 121.749 121.300 0.208 0.000 3.114 172 W HA 0.358 5.017 4.660 -0.001 0.000 0.279 172 W C 1.275 177.847 176.519 0.088 0.000 1.277 172 W CA 0.791 58.216 57.345 0.134 0.000 1.630 172 W CB -0.073 29.481 29.460 0.156 0.000 1.087 172 W HN 0.631 nan 8.180 nan 0.000 0.637 173 G N 1.311 110.264 108.800 0.254 0.000 2.582 173 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.288 173 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.288 173 G C 1.157 176.145 174.900 0.146 0.000 1.247 173 G CA 1.202 46.390 45.100 0.146 0.000 0.972 173 G HN 0.415 nan 8.290 nan 0.000 0.557 174 S N -1.196 114.577 115.700 0.121 0.000 2.507 174 S HA 0.000 4.470 4.470 -0.001 0.000 0.235 174 S C 2.099 176.782 174.600 0.139 0.000 0.988 174 S CA 2.131 60.399 58.200 0.114 0.000 0.944 174 S CB -0.404 62.844 63.200 0.081 0.000 0.762 174 S HN 0.986 nan 8.310 nan 0.000 0.526 175 T N 1.957 116.626 114.554 0.191 0.000 2.759 175 T HA 0.033 4.383 4.350 -0.001 0.000 0.269 175 T C 0.767 175.559 174.700 0.152 0.000 1.042 175 T CA 0.915 63.123 62.100 0.180 0.000 1.140 175 T CB -0.306 68.776 68.868 0.356 0.000 0.864 175 T HN 0.280 nan 8.240 nan 0.000 0.455 176 V N 2.573 122.603 119.914 0.195 0.000 2.546 176 V HA 0.284 4.404 4.120 -0.001 0.000 0.284 176 V C 0.173 176.409 176.094 0.238 0.000 1.050 176 V CA -0.478 61.918 62.300 0.160 0.000 0.981 176 V CB 1.382 33.283 31.823 0.130 0.000 0.990 176 V HN 0.183 nan 8.190 nan 0.000 0.474 177 K N 2.864 123.372 120.400 0.181 0.000 2.258 177 K HA 0.350 4.670 4.320 -0.001 0.000 0.236 177 K C 0.718 177.317 176.600 -0.001 0.000 1.008 177 K CA -0.903 55.459 56.287 0.125 0.000 0.869 177 K CB 0.847 33.353 32.500 0.009 0.000 1.171 177 K HN 0.472 nan 8.250 nan 0.000 0.447 178 N N 0.378 118.908 118.700 -0.282 0.000 2.453 178 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 178 N C 0.747 176.108 175.510 -0.248 0.000 1.041 178 N CA 1.077 53.809 53.050 -0.530 0.000 0.900 178 N CB 0.124 38.259 38.487 -0.587 0.000 0.961 178 N HN 0.508 nan 8.380 nan 0.000 0.443 179 S N -1.256 114.345 115.700 -0.165 0.000 2.671 179 S HA 0.235 4.705 4.470 -0.001 0.000 0.220 179 S C 0.405 175.001 174.600 -0.007 0.000 0.951 179 S CA -0.288 57.844 58.200 -0.113 0.000 0.932 179 S CB -0.283 62.809 63.200 -0.181 0.000 0.777 179 S HN 0.156 nan 8.310 nan 0.000 0.508 180 M N 0.748 120.343 119.600 -0.008 0.000 2.690 180 M HA 0.573 5.052 4.480 -0.001 0.000 0.302 180 M C -1.362 174.968 176.300 0.049 0.000 1.234 180 M CA -0.814 54.503 55.300 0.028 0.000 0.853 180 M CB 2.542 35.143 32.600 0.002 0.000 1.748 180 M HN -0.122 nan 8.290 nan 0.000 0.469 181 V N 0.653 120.615 119.914 0.080 0.000 2.540 181 V HA 0.457 4.577 4.120 -0.001 0.000 0.302 181 V C -0.995 175.196 176.094 0.163 0.000 1.035 181 V CA -0.754 61.602 62.300 0.094 0.000 0.873 181 V CB 1.836 33.687 31.823 0.047 0.000 0.992 181 V HN 0.955 nan 8.190 nan 0.000 0.428 182 c N 3.866 122.537 118.600 0.118 0.000 2.376 182 c HA 0.965 5.534 4.570 -0.001 0.000 0.335 182 c C 0.437 174.617 174.090 0.151 0.000 1.229 182 c CA -0.519 55.898 56.329 0.148 0.000 1.867 182 c CB 0.618 43.207 42.510 0.131 0.000 2.319 182 c HN 1.050 nan 8.230 nan 0.000 0.515 183 A N 2.403 125.365 122.820 0.237 0.000 2.520 183 A HA 0.902 5.222 4.320 -0.001 0.000 0.298 183 A C 0.062 177.731 177.584 0.141 0.000 1.051 183 A CA 0.506 52.621 52.037 0.131 0.000 0.690 183 A CB 0.884 19.906 19.000 0.036 0.000 1.281 183 A HN 2.421 nan 8.150 nan 0.000 0.402 184 G N 1.049 109.877 108.800 0.047 0.000 2.545 184 G HA2 0.423 4.383 3.960 -0.001 0.000 0.240 184 G HA3 0.423 4.383 3.960 -0.001 0.000 0.240 184 G C 1.426 176.377 174.900 0.085 0.000 1.172 184 G CA 1.456 46.583 45.100 0.045 0.000 0.949 184 G HN 2.874 nan 8.290 nan 0.000 0.574 185 G N -0.350 108.501 108.800 0.085 0.000 2.136 185 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.242 185 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.242 185 G C 0.744 175.658 174.900 0.022 0.000 0.989 185 G CA 1.437 46.577 45.100 0.068 0.000 0.682 185 G HN 2.279 nan 8.290 nan 0.000 0.522 186 D N 0.021 120.437 120.400 0.025 0.000 2.336 186 D HA 0.361 5.001 4.640 -0.001 0.000 0.229 186 D C 1.741 178.042 176.300 0.001 0.000 1.061 186 D CA 0.519 54.528 54.000 0.014 0.000 0.875 186 D CB -0.651 40.164 40.800 0.026 0.000 0.904 186 D HN 1.602 nan 8.370 nan 0.000 0.525 187 G N 0.981 109.778 108.800 -0.006 0.000 2.147 187 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.244 187 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.244 187 G C 0.147 175.050 174.900 0.005 0.000 1.005 187 G CA -0.078 45.015 45.100 -0.012 0.000 0.713 187 G HN 0.486 nan 8.290 nan 0.000 0.515 188 R N 0.093 120.619 120.500 0.042 0.000 2.465 188 R HA 0.211 4.551 4.340 -0.001 0.000 0.273 188 R C 0.889 177.220 176.300 0.051 0.000 0.952 188 R CA 1.634 57.765 56.100 0.051 0.000 1.103 188 R CB 0.034 30.370 30.300 0.061 0.000 0.861 188 R HN 1.296 nan 8.270 nan 0.000 0.425 189 S N -0.119 115.616 115.700 0.057 0.000 2.656 189 S HA 0.467 4.937 4.470 -0.001 0.000 0.265 189 S C -0.372 174.263 174.600 0.058 0.000 1.110 189 S CA -0.755 57.481 58.200 0.060 0.000 0.821 189 S CB 1.021 64.252 63.200 0.052 0.000 1.099 189 S HN 0.728 nan 8.310 nan 0.000 0.471 190 G N -0.795 108.030 108.800 0.042 0.000 2.528 190 G HA2 0.644 4.603 3.960 -0.001 0.000 0.289 190 G HA3 0.644 4.603 3.960 -0.001 0.000 0.289 190 G C -0.402 174.519 174.900 0.034 0.000 1.192 190 G CA -0.335 44.784 45.100 0.032 0.000 0.921 190 G HN 1.226 nan 8.290 nan 0.000 0.512 191 c N -1.568 117.064 118.600 0.055 0.000 3.320 191 c HA 0.511 5.080 4.570 -0.001 0.000 0.335 191 c C -0.724 173.426 174.090 0.099 0.000 1.430 191 c CA -0.735 55.637 56.329 0.071 0.000 1.271 191 c CB 1.186 43.740 42.510 0.073 0.000 1.609 191 c HN 0.812 nan 8.230 nan 0.000 0.457 192 Q N 0.883 120.748 119.800 0.109 0.000 2.304 192 Q HA 0.389 4.729 4.340 -0.001 0.000 0.315 192 Q C 1.040 177.144 176.000 0.173 0.000 1.075 192 Q CA 2.252 58.137 55.803 0.136 0.000 0.988 192 Q CB 0.025 28.838 28.738 0.124 0.000 1.146 192 Q HN 1.528 nan 8.270 nan 0.000 0.383 193 G N 2.426 111.348 108.800 0.205 0.000 2.238 193 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 193 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 193 G C 0.521 175.632 174.900 0.352 0.000 0.996 193 G CA 0.140 45.420 45.100 0.301 0.000 0.632 193 G HN 0.617 nan 8.290 nan 0.000 0.503 194 D N 0.998 121.534 120.400 0.226 0.000 2.327 194 D HA 0.193 4.832 4.640 -0.001 0.000 0.205 194 D C 1.402 177.786 176.300 0.140 0.000 0.989 194 D CA 0.733 54.844 54.000 0.186 0.000 0.873 194 D CB 0.071 40.940 40.800 0.114 0.000 0.955 194 D HN 0.350 nan 8.370 nan 0.000 0.515 195 S N -0.362 115.414 115.700 0.126 0.000 2.599 195 S HA 0.234 4.703 4.470 -0.001 0.000 0.303 195 S C 1.590 176.188 174.600 -0.002 0.000 1.267 195 S CA 0.938 59.188 58.200 0.083 0.000 1.055 195 S CB 0.743 64.045 63.200 0.170 0.000 0.790 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.173 110.947 108.800 -0.042 0.000 2.284 196 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.247 196 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.247 196 G C 0.484 175.395 174.900 0.019 0.000 1.012 196 G CA 0.127 45.191 45.100 -0.059 0.000 0.618 196 G HN 1.157 nan 8.290 nan 0.000 0.521 197 G N 1.068 109.906 108.800 0.064 0.000 2.651 197 G HA2 0.576 4.535 3.960 -0.001 0.000 0.260 197 G HA3 0.576 4.535 3.960 -0.001 0.000 0.260 197 G C -1.782 173.133 174.900 0.025 0.000 1.216 197 G CA -0.083 45.060 45.100 0.072 0.000 0.913 197 G HN 0.430 nan 8.290 nan 0.000 0.535 198 P HA 0.324 nan 4.420 nan 0.000 0.282 198 P C -1.131 175.927 177.300 -0.403 0.000 1.259 198 P CA -0.580 62.352 63.100 -0.280 0.000 0.826 198 P CB 1.964 33.364 31.700 -0.501 0.000 1.064 199 L N 3.208 124.155 121.223 -0.460 0.000 2.342 199 L HA 0.380 4.719 4.340 -0.001 0.000 0.276 199 L C -0.498 176.138 176.870 -0.390 0.000 0.997 199 L CA -0.451 54.073 54.840 -0.528 0.000 0.838 199 L CB 0.247 41.728 42.059 -0.963 0.000 1.224 199 L HN 0.340 nan 8.230 nan 0.000 0.416 200 H N 4.447 123.454 119.070 -0.106 0.000 2.604 200 H HA 0.389 4.944 4.556 -0.001 0.000 0.306 200 H C -0.747 174.756 175.328 0.292 0.000 1.075 200 H CA -0.447 55.679 56.048 0.130 0.000 1.357 200 H CB 1.018 30.820 29.762 0.066 0.000 1.426 200 H HN 0.594 nan 8.280 nan 0.000 0.470 201 c N 4.091 122.911 118.600 0.366 0.000 2.507 201 c HA 0.215 4.785 4.570 -0.001 0.000 0.319 201 c C 0.374 174.460 174.090 -0.006 0.000 1.208 201 c CA -0.954 55.448 56.329 0.121 0.000 1.619 201 c CB 1.344 43.705 42.510 -0.248 0.000 2.230 201 c HN 0.645 nan 8.230 nan 0.000 0.492 202 L N 3.996 125.069 121.223 -0.251 0.000 2.315 202 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 202 L C -0.555 176.180 176.870 -0.225 0.000 1.089 202 L CA 0.657 55.207 54.840 -0.483 0.000 0.833 202 L CB 0.397 42.109 42.059 -0.579 0.000 1.170 202 L HN 0.560 nan 8.230 nan 0.000 0.442 203 V N 5.538 125.367 119.914 -0.142 0.000 2.569 203 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 203 V C -0.234 175.839 176.094 -0.036 0.000 1.044 203 V CA -0.983 61.279 62.300 -0.063 0.000 0.874 203 V CB 1.564 33.393 31.823 0.010 0.000 1.002 203 V HN 0.808 nan 8.190 nan 0.000 0.424 204 N N 3.835 122.514 118.700 -0.036 0.000 2.725 204 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 204 N C 1.233 176.728 175.510 -0.025 0.000 1.031 204 N CA 1.489 54.526 53.050 -0.021 0.000 0.720 204 N CB -0.938 37.547 38.487 -0.003 0.000 0.930 204 N HN 1.632 nan 8.380 nan 0.000 0.543 205 G N -0.752 108.018 108.800 -0.050 0.000 2.189 205 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.267 205 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.267 205 G C -0.137 174.737 174.900 -0.043 0.000 0.975 205 G CA 0.957 46.029 45.100 -0.046 0.000 0.644 205 G HN 0.708 nan 8.290 nan 0.000 0.537 206 Q N -0.489 119.286 119.800 -0.042 0.000 2.333 206 Q HA 0.609 4.949 4.340 -0.001 0.000 0.267 206 Q C -0.939 175.072 176.000 0.018 0.000 1.012 206 Q CA -1.023 54.793 55.803 0.022 0.000 0.824 206 Q CB 1.111 29.881 28.738 0.054 0.000 1.290 206 Q HN 0.266 nan 8.270 nan 0.000 0.449 207 Y N 1.149 121.534 120.300 0.141 0.000 2.335 207 Y HA 0.483 5.033 4.550 -0.001 0.000 0.331 207 Y C 0.274 176.315 175.900 0.235 0.000 1.094 207 Y CA 0.203 58.438 58.100 0.226 0.000 1.253 207 Y CB 1.541 40.185 38.460 0.307 0.000 1.203 207 Y HN 0.661 nan 8.280 nan 0.000 0.508 208 A N 2.325 125.391 122.820 0.411 0.000 2.454 208 A HA 0.686 5.005 4.320 -0.001 0.000 0.302 208 A C -1.409 176.375 177.584 0.333 0.000 1.079 208 A CA -0.812 51.412 52.037 0.312 0.000 0.731 208 A CB 1.042 20.166 19.000 0.207 0.000 1.299 208 A HN 0.464 nan 8.150 nan 0.000 0.413 209 V N 3.641 123.652 119.914 0.161 0.000 2.352 209 V HA 0.119 4.238 4.120 -0.001 0.000 0.253 209 V C 0.890 176.968 176.094 -0.027 0.000 1.083 209 V CA 0.151 62.478 62.300 0.045 0.000 0.993 209 V CB -0.674 31.148 31.823 -0.002 0.000 1.111 209 V HN 0.994 nan 8.190 nan 0.000 0.490 210 H N 3.073 122.099 119.070 -0.073 0.000 2.562 210 H HA 0.249 4.805 4.556 -0.001 0.000 0.267 210 H C 1.092 176.356 175.328 -0.107 0.000 0.959 210 H CA 0.728 56.730 56.048 -0.075 0.000 1.204 210 H CB 1.286 30.994 29.762 -0.089 0.000 1.430 210 H HN 0.686 nan 8.280 nan 0.000 0.545 211 G N 0.277 109.028 108.800 -0.082 0.000 2.660 211 G HA2 0.444 4.404 3.960 -0.001 0.000 0.294 211 G HA3 0.444 4.404 3.960 -0.001 0.000 0.294 211 G C -1.434 173.480 174.900 0.024 0.000 1.369 211 G CA -0.367 44.693 45.100 -0.066 0.000 0.912 211 G HN -0.017 nan 8.290 nan 0.000 0.479 212 V N 1.189 121.187 119.914 0.140 0.000 2.378 212 V HA 0.334 4.453 4.120 -0.001 0.000 0.288 212 V C 0.400 176.614 176.094 0.200 0.000 1.016 212 V CA -0.675 61.690 62.300 0.109 0.000 0.840 212 V CB 1.339 33.159 31.823 -0.005 0.000 0.994 212 V HN 0.825 nan 8.190 nan 0.000 0.431 213 T N 3.534 118.229 114.554 0.234 0.000 2.822 213 T HA 0.024 4.374 4.350 -0.001 0.000 0.288 213 T C 1.048 175.707 174.700 -0.068 0.000 0.991 213 T CA 0.911 62.997 62.100 -0.022 0.000 1.176 213 T CB 0.844 69.716 68.868 0.007 0.000 0.951 213 T HN 0.813 nan 8.240 nan 0.000 0.526 214 S N 2.537 118.113 115.700 -0.207 0.000 2.811 214 S HA 0.479 4.948 4.470 -0.001 0.000 0.237 214 S C -0.068 174.586 174.600 0.090 0.000 1.038 214 S CA -0.334 57.883 58.200 0.029 0.000 0.881 214 S CB 0.193 63.414 63.200 0.035 0.000 0.815 214 S HN 0.689 nan 8.310 nan 0.000 0.582 215 F N 0.037 119.848 119.950 -0.231 0.000 2.711 215 F HA 0.727 5.253 4.527 -0.001 0.000 0.313 215 F C -0.155 175.549 175.800 -0.159 0.000 1.141 215 F CA -0.620 57.264 58.000 -0.195 0.000 0.941 215 F CB 1.197 40.074 39.000 -0.205 0.000 1.349 215 F HN 0.056 nan 8.300 nan 0.000 0.464 216 V N -0.588 119.475 119.914 0.247 0.000 5.598 216 V HA 0.591 4.710 4.120 -0.001 0.000 0.109 216 V C 0.802 177.227 176.094 0.552 0.000 0.868 216 V CA -0.354 62.134 62.300 0.313 0.000 1.370 216 V CB 0.512 32.430 31.823 0.159 0.000 2.450 216 V HN 0.847 nan 8.190 nan 0.000 0.366 217 R N -0.617 119.973 120.500 0.150 0.000 2.373 217 R HA 0.506 4.846 4.340 -0.001 0.000 0.221 217 R C 1.978 178.305 176.300 0.045 0.000 0.893 217 R CA 0.142 56.293 56.100 0.084 0.000 1.049 217 R CB 0.349 30.685 30.300 0.059 0.000 1.119 217 R HN 0.512 nan 8.270 nan 0.000 0.535 218 L N -0.048 121.189 121.223 0.023 0.000 2.291 218 L HA 0.090 4.430 4.340 -0.001 0.000 0.214 218 L C 0.975 177.849 176.870 0.008 0.000 1.120 218 L CA 0.687 55.524 54.840 -0.004 0.000 0.799 218 L CB 0.023 42.056 42.059 -0.043 0.000 0.925 218 L HN 0.266 nan 8.230 nan 0.000 0.446 219 G N -2.791 106.027 108.800 0.029 0.000 2.337 219 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.298 219 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.298 219 G C -0.733 174.199 174.900 0.054 0.000 1.335 219 G CA -0.551 44.571 45.100 0.036 0.000 0.875 219 G HN -0.209 nan 8.290 nan 0.000 0.579 220 c N 0.311 118.943 118.600 0.052 0.000 2.460 220 c HA 0.531 5.101 4.570 -0.001 0.000 0.322 220 c C 0.597 174.717 174.090 0.050 0.000 1.333 220 c CA 0.518 56.883 56.329 0.060 0.000 1.631 220 c CB -2.491 40.052 42.510 0.056 0.000 1.672 220 c HN 1.014 nan 8.230 nan 0.000 0.596 221 V N -0.721 119.185 119.914 -0.013 0.000 2.369 221 V HA -0.014 4.105 4.120 -0.001 0.000 0.271 221 V C -0.041 175.999 176.094 -0.091 0.000 1.791 221 V CA -0.641 61.623 62.300 -0.059 0.000 0.742 221 V CB -0.282 31.488 31.823 -0.088 0.000 1.293 221 V HN 0.279 nan 8.190 nan 0.000 0.445 222 T N 6.177 120.669 114.554 -0.104 0.000 2.908 222 T HA 0.290 4.640 4.350 -0.001 0.000 0.301 222 T C 0.993 175.549 174.700 -0.241 0.000 1.019 222 T CA 0.870 62.889 62.100 -0.134 0.000 1.152 222 T CB 0.044 68.840 68.868 -0.119 0.000 0.966 222 T HN 0.838 nan 8.240 nan 0.000 0.540 223 R N 0.547 120.872 120.500 -0.292 0.000 3.878 223 R HA -0.127 4.212 4.340 -0.001 0.000 0.330 223 R C -0.390 175.621 176.300 -0.481 0.000 1.186 223 R CA 0.626 56.367 56.100 -0.599 0.000 0.885 223 R CB -0.812 28.967 30.300 -0.869 0.000 1.377 223 R HN 0.405 nan 8.270 nan 0.000 0.523 224 K N 0.315 120.545 120.400 -0.283 0.000 3.084 224 K HA 0.245 4.564 4.320 -0.001 0.000 0.172 224 K C -2.391 174.285 176.600 0.127 0.000 1.078 224 K CA -1.642 54.428 56.287 -0.362 0.000 0.875 224 K CB 1.410 33.632 32.500 -0.462 0.000 1.064 224 K HN 0.089 nan 8.250 nan 0.000 0.597 225 P HA -0.035 nan 4.420 nan 0.000 0.269 225 P C -0.147 177.342 177.300 0.315 0.000 1.217 225 P CA 0.082 63.364 63.100 0.303 0.000 0.783 225 P CB 0.462 32.347 31.700 0.307 0.000 0.898 226 T N 1.074 115.697 114.554 0.115 0.000 2.928 226 T HA 0.179 4.529 4.350 -0.001 0.000 0.305 226 T C 0.322 174.776 174.700 -0.410 0.000 1.035 226 T CA -0.053 61.947 62.100 -0.166 0.000 1.145 226 T CB 0.052 68.779 68.868 -0.233 0.000 0.963 226 T HN 0.118 nan 8.240 nan 0.000 0.545 227 V N 4.267 123.667 119.914 -0.856 0.000 2.483 227 V HA 0.599 4.719 4.120 -0.001 0.000 0.295 227 V C -0.532 174.965 176.094 -0.995 0.000 1.035 227 V CA -0.750 60.968 62.300 -0.970 0.000 0.896 227 V CB 0.897 31.644 31.823 -1.794 0.000 0.986 227 V HN 0.749 nan 8.190 nan 0.000 0.447 228 F N 0.465 120.221 119.950 -0.324 0.000 2.577 228 F HA 0.513 5.040 4.527 -0.001 0.000 0.318 228 F C 0.700 176.421 175.800 -0.133 0.000 1.065 228 F CA -0.869 57.019 58.000 -0.187 0.000 0.929 228 F CB 1.795 40.722 39.000 -0.121 0.000 1.237 228 F HN 0.290 nan 8.300 nan 0.000 0.468 229 T N 1.492 116.097 114.554 0.085 0.000 2.870 229 T HA 0.136 4.486 4.350 -0.001 0.000 0.300 229 T C 0.120 174.873 174.700 0.088 0.000 0.989 229 T CA -0.359 61.757 62.100 0.026 0.000 1.139 229 T CB 0.313 69.109 68.868 -0.120 0.000 0.920 229 T HN 0.454 nan 8.240 nan 0.000 0.537 230 R N 3.670 124.249 120.500 0.132 0.000 2.291 230 R HA 0.201 4.540 4.340 -0.001 0.000 0.333 230 R C 1.049 177.465 176.300 0.194 0.000 1.082 230 R CA -0.269 55.908 56.100 0.128 0.000 0.948 230 R CB -0.115 30.235 30.300 0.083 0.000 1.009 230 R HN 0.519 nan 8.270 nan 0.000 0.460 231 V N 3.069 123.053 119.914 0.117 0.000 2.324 231 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 231 V C 2.168 178.341 176.094 0.133 0.000 1.060 231 V CA 2.362 64.736 62.300 0.124 0.000 1.042 231 V CB -0.508 31.327 31.823 0.019 0.000 0.650 231 V HN 0.949 nan 8.190 nan 0.000 0.450 232 S N 0.750 116.473 115.700 0.039 0.000 2.500 232 S HA -0.029 4.440 4.470 -0.001 0.000 0.239 232 S C 1.791 176.393 174.600 0.005 0.000 0.989 232 S CA 1.073 59.275 58.200 0.003 0.000 0.951 232 S CB -0.340 62.843 63.200 -0.028 0.000 0.759 232 S HN 0.603 nan 8.310 nan 0.000 0.523 233 A N -0.228 122.596 122.820 0.007 0.000 2.178 233 A HA 0.367 4.686 4.320 -0.001 0.000 0.211 233 A C 0.959 178.314 177.584 -0.382 0.000 1.157 233 A CA 0.113 52.028 52.037 -0.203 0.000 0.780 233 A CB -0.369 18.441 19.000 -0.317 0.000 0.828 233 A HN 0.628 nan 8.150 nan 0.000 0.476 234 Y N -0.984 119.353 120.300 0.062 0.000 2.660 234 Y HA 0.264 4.813 4.550 -0.001 0.000 0.254 234 Y C 1.495 177.516 175.900 0.201 0.000 1.176 234 Y CA -0.958 57.245 58.100 0.172 0.000 1.195 234 Y CB 0.241 38.820 38.460 0.198 0.000 1.190 234 Y HN 0.121 nan 8.280 nan 0.000 0.535 235 I N -0.543 120.137 120.570 0.185 0.000 2.163 235 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 235 I C 2.123 178.295 176.117 0.092 0.000 1.085 235 I CA 1.424 62.791 61.300 0.111 0.000 1.347 235 I CB -1.193 36.831 38.000 0.041 0.000 1.044 235 I HN 0.144 nan 8.210 nan 0.000 0.408 236 S N -0.271 115.484 115.700 0.092 0.000 2.368 236 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 236 S C 1.695 176.350 174.600 0.091 0.000 1.030 236 S CA 1.383 59.621 58.200 0.063 0.000 0.999 236 S CB -0.500 62.734 63.200 0.056 0.000 0.844 236 S HN 0.603 nan 8.310 nan 0.000 0.459 237 W N 2.363 123.684 121.300 0.036 0.000 2.355 237 W HA -0.092 4.567 4.660 -0.001 0.000 0.309 237 W C 1.704 178.219 176.519 -0.008 0.000 1.206 237 W CA 1.115 58.490 57.345 0.050 0.000 1.284 237 W CB -0.554 29.038 29.460 0.220 0.000 1.145 237 W HN 0.192 nan 8.180 nan 0.000 0.502 238 I N 1.039 121.615 120.570 0.009 0.000 2.163 238 I HA -0.412 3.758 4.170 -0.001 0.000 0.243 238 I C 2.191 178.069 176.117 -0.399 0.000 1.085 238 I CA 1.734 62.865 61.300 -0.282 0.000 1.347 238 I CB -0.870 37.117 38.000 -0.022 0.000 1.044 238 I HN 0.062 nan 8.210 nan 0.000 0.408 239 N N 1.079 119.640 118.700 -0.232 0.000 2.120 239 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 239 N C 1.510 176.852 175.510 -0.280 0.000 1.024 239 N CA 1.418 54.330 53.050 -0.230 0.000 0.852 239 N CB -0.726 37.684 38.487 -0.127 0.000 1.003 239 N HN 0.487 nan 8.380 nan 0.000 0.424 240 N N 0.170 118.703 118.700 -0.279 0.000 2.069 240 N HA -0.103 4.636 4.740 -0.001 0.000 0.191 240 N C 1.714 177.001 175.510 -0.373 0.000 1.031 240 N CA 0.930 53.818 53.050 -0.271 0.000 0.852 240 N CB 0.075 38.426 38.487 -0.226 0.000 1.018 240 N HN -0.034 nan 8.380 nan 0.000 0.423 241 V N 1.683 121.236 119.914 -0.603 0.000 2.295 241 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 241 V C 2.115 177.843 176.094 -0.610 0.000 1.049 241 V CA 1.451 63.362 62.300 -0.649 0.000 1.024 241 V CB -0.440 30.796 31.823 -0.979 0.000 0.648 241 V HN 0.305 nan 8.190 nan 0.000 0.447 242 I N 0.504 120.609 120.570 -0.776 0.000 2.286 242 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 242 I C 2.570 178.506 176.117 -0.302 0.000 1.115 242 I CA 1.510 62.341 61.300 -0.781 0.000 1.392 242 I CB -0.517 37.022 38.000 -0.769 0.000 1.065 242 I HN 0.300 nan 8.210 nan 0.000 0.418 243 A N 0.237 122.910 122.820 -0.245 0.000 2.066 243 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 243 A C 2.206 179.742 177.584 -0.079 0.000 1.157 243 A CA 1.702 53.663 52.037 -0.127 0.000 0.670 243 A CB -0.399 18.529 19.000 -0.121 0.000 0.804 243 A HN 0.511 nan 8.150 nan 0.000 0.453 244 S N -1.260 114.380 115.700 -0.099 0.000 2.554 244 S HA 0.266 4.735 4.470 -0.001 0.000 0.226 244 S C 0.298 174.901 174.600 0.005 0.000 0.980 244 S CA -0.683 57.487 58.200 -0.049 0.000 0.939 244 S CB 0.000 63.159 63.200 -0.069 0.000 0.832 244 S HN 0.436 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.735 118.700 0.058 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.701 38.487 0.357 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667