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 1hax_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 62.324 62.300 0.041 0.000 1.235 16 V CB 0.000 31.833 31.823 0.017 0.000 1.184 17 V N 3.216 123.160 119.914 0.050 0.000 2.509 17 V HA 0.716 4.835 4.120 -0.001 0.000 0.284 17 V C 1.288 177.413 176.094 0.051 0.000 1.047 17 V CA 0.875 63.204 62.300 0.049 0.000 0.952 17 V CB 1.205 33.056 31.823 0.047 0.000 0.988 17 V HN 1.648 nan 8.190 nan 0.000 0.469 18 G N 3.526 112.356 108.800 0.050 0.000 2.221 18 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.265 18 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.265 18 G C 0.437 175.378 174.900 0.069 0.000 1.041 18 G CA 0.142 45.275 45.100 0.056 0.000 0.807 18 G HN 1.314 nan 8.290 nan 0.000 0.502 19 G N -1.215 107.624 108.800 0.065 0.000 2.557 19 G HA2 0.920 4.880 3.960 -0.001 0.000 0.302 19 G HA3 0.920 4.880 3.960 -0.001 0.000 0.302 19 G C 0.163 175.109 174.900 0.077 0.000 1.311 19 G CA 0.487 45.635 45.100 0.080 0.000 1.030 19 G HN 1.349 nan 8.290 nan 0.000 0.509 20 T N -2.630 111.977 114.554 0.089 0.000 2.906 20 T HA 0.546 4.895 4.350 -0.001 0.000 0.295 20 T C -0.531 174.210 174.700 0.068 0.000 1.075 20 T CA -0.732 61.416 62.100 0.079 0.000 1.005 20 T CB 2.311 71.237 68.868 0.096 0.000 1.136 20 T HN 0.529 nan 8.240 nan 0.000 0.498 21 E N 0.699 120.936 120.200 0.062 0.000 2.366 21 E HA 0.454 4.803 4.350 -0.001 0.000 0.266 21 E C 0.167 176.828 176.600 0.103 0.000 1.015 21 E CA -0.620 55.821 56.400 0.069 0.000 0.906 21 E CB 0.499 30.251 29.700 0.087 0.000 0.979 21 E HN 0.846 nan 8.360 nan 0.000 0.443 22 A N 4.437 127.336 122.820 0.133 0.000 2.351 22 A HA 0.080 4.399 4.320 -0.001 0.000 0.257 22 A C 0.103 177.782 177.584 0.159 0.000 1.087 22 A CA -0.346 51.794 52.037 0.172 0.000 0.798 22 A CB 0.696 19.868 19.000 0.286 0.000 1.033 22 A HN 0.805 nan 8.150 nan 0.000 0.488 23 Q N 0.412 120.211 119.800 -0.003 0.000 2.373 23 Q HA 0.112 4.451 4.340 -0.001 0.000 0.255 23 Q C 1.309 177.240 176.000 -0.115 0.000 0.980 23 Q CA -0.038 55.713 55.803 -0.087 0.000 0.882 23 Q CB 0.555 29.197 28.738 -0.160 0.000 1.249 23 Q HN 0.783 nan 8.270 nan 0.000 0.438 24 R N 2.098 122.445 120.500 -0.256 0.000 2.293 24 R HA -0.122 4.218 4.340 -0.001 0.000 0.219 24 R C 0.279 176.593 176.300 0.024 0.000 1.091 24 R CA 1.641 57.595 56.100 -0.244 0.000 1.004 24 R CB -0.219 29.830 30.300 -0.419 0.000 0.865 24 R HN 0.596 nan 8.270 nan 0.000 0.469 25 N N -0.334 118.310 118.700 -0.092 0.000 2.238 25 N HA 0.094 4.834 4.740 -0.001 0.000 0.235 25 N C 0.126 175.449 175.510 -0.312 0.000 1.209 25 N CA -0.296 52.647 53.050 -0.178 0.000 0.879 25 N CB 0.733 39.046 38.487 -0.289 0.000 1.136 25 N HN 0.003 nan 8.380 nan 0.000 0.517 26 S N -0.318 115.122 115.700 -0.434 0.000 2.377 26 S HA 0.078 4.548 4.470 -0.001 0.000 0.223 26 S C -0.271 173.663 174.600 -1.109 0.000 1.030 26 S CA 0.542 58.191 58.200 -0.918 0.000 0.970 26 S CB -0.136 62.298 63.200 -1.276 0.000 0.830 26 S HN 0.593 nan 8.310 nan 0.000 0.473 27 W N 2.217 123.389 121.300 -0.213 0.000 1.950 27 W HA 0.392 5.051 4.660 -0.001 0.000 0.289 27 W C -2.208 174.280 176.519 -0.051 0.000 0.883 27 W CA -1.725 55.488 57.345 -0.221 0.000 2.031 27 W CB 0.291 29.579 29.460 -0.286 0.000 2.266 27 W HN 0.083 nan 8.180 nan 0.000 0.400 28 P HA -0.172 nan 4.420 nan 0.000 0.228 28 P C 1.339 178.730 177.300 0.152 0.000 1.151 28 P CA 1.518 64.683 63.100 0.108 0.000 0.770 28 P CB 0.228 31.937 31.700 0.015 0.000 0.786 29 S N -2.120 113.698 115.700 0.196 0.000 2.548 29 S HA 0.024 4.494 4.470 -0.001 0.000 0.215 29 S C 1.056 175.786 174.600 0.215 0.000 0.976 29 S CA -0.357 57.960 58.200 0.194 0.000 0.908 29 S CB -0.629 62.695 63.200 0.207 0.000 0.781 29 S HN 0.067 nan 8.310 nan 0.000 0.519 30 Q N 1.921 121.875 119.800 0.257 0.000 2.313 30 Q HA 0.508 4.848 4.340 -0.001 0.000 0.266 30 Q C -0.445 175.728 176.000 0.288 0.000 0.989 30 Q CA -0.297 55.655 55.803 0.249 0.000 0.890 30 Q CB 0.404 29.267 28.738 0.207 0.000 1.200 30 Q HN 0.614 nan 8.270 nan 0.000 0.396 31 I N -0.223 120.524 120.570 0.295 0.000 3.002 31 I HA 0.676 4.846 4.170 -0.001 0.000 0.310 31 I C -0.808 175.536 176.117 0.378 0.000 1.087 31 I CA -0.809 60.659 61.300 0.279 0.000 1.017 31 I CB 2.423 40.511 38.000 0.147 0.000 1.226 31 I HN 0.453 nan 8.210 nan 0.000 0.443 32 S N 3.693 119.515 115.700 0.204 0.000 2.433 32 S HA 0.670 5.140 4.470 -0.001 0.000 0.310 32 S C -0.881 173.747 174.600 0.047 0.000 1.097 32 S CA -0.552 57.730 58.200 0.138 0.000 1.103 32 S CB 0.565 63.613 63.200 -0.253 0.000 0.992 32 S HN 0.731 nan 8.310 nan 0.000 0.469 33 L N 5.998 127.230 121.223 0.015 0.000 2.264 33 L HA 0.538 4.877 4.340 -0.001 0.000 0.289 33 L C -0.446 176.392 176.870 -0.053 0.000 1.044 33 L CA 0.456 55.286 54.840 -0.017 0.000 0.807 33 L CB 0.974 43.026 42.059 -0.012 0.000 1.192 33 L HN 0.758 nan 8.230 nan 0.000 0.425 34 Q N 4.158 123.981 119.800 0.040 0.000 2.433 34 Q HA 0.472 4.812 4.340 -0.001 0.000 0.279 34 Q C -1.345 174.854 176.000 0.331 0.000 1.105 34 Q CA -0.713 55.156 55.803 0.111 0.000 0.815 34 Q CB 2.298 31.102 28.738 0.110 0.000 1.403 34 Q HN 0.690 nan 8.270 nan 0.000 0.435 35 Y N -2.021 118.438 120.300 0.266 0.000 3.258 35 Y HA 0.434 4.983 4.550 -0.001 0.000 0.311 35 Y C 1.442 177.361 175.900 0.031 0.000 1.587 35 Y CA -0.718 57.506 58.100 0.207 0.000 0.925 35 Y CB -0.240 38.259 38.460 0.065 0.000 1.323 35 Y HN 0.556 nan 8.280 nan 0.000 0.719 36 S N 0.280 115.899 115.700 -0.136 0.000 2.574 36 S HA -0.047 4.423 4.470 -0.001 0.000 0.261 36 S C 0.277 174.784 174.600 -0.154 0.000 0.973 36 S CA 0.814 58.935 58.200 -0.131 0.000 0.964 36 S CB -1.570 61.587 63.200 -0.073 0.000 0.744 36 S HN 0.801 nan 8.310 nan 0.000 0.536 37 S N -1.396 114.175 115.700 -0.216 0.000 2.811 37 S HA 0.790 5.259 4.470 -0.001 0.000 0.311 37 S C -1.280 173.089 174.600 -0.385 0.000 1.152 37 S CA -1.117 56.977 58.200 -0.176 0.000 0.864 37 S CB 0.523 63.683 63.200 -0.067 0.000 1.226 37 S HN 0.409 nan 8.310 nan 0.000 0.541 38 W N -0.054 121.168 121.300 -0.131 0.000 2.736 38 W HA 0.772 5.433 4.660 0.001 0.000 0.335 38 W C -0.251 176.117 176.519 -0.251 0.000 1.059 38 W CA -0.539 56.696 57.345 -0.184 0.000 1.226 38 W CB 2.106 31.492 29.460 -0.124 0.000 1.416 38 W HN 0.969 nan 8.180 nan 0.000 0.505 39 A N 1.673 124.346 122.820 -0.245 0.000 2.343 39 A HA 0.472 4.791 4.320 -0.001 0.000 0.316 39 A C -1.419 176.023 177.584 -0.236 0.000 1.104 39 A CA -0.811 51.030 52.037 -0.326 0.000 0.768 39 A CB 0.497 19.136 19.000 -0.601 0.000 1.213 39 A HN 0.757 nan 8.150 nan 0.000 0.456 40 H N 1.251 120.245 119.070 -0.127 0.000 2.886 40 H HA 0.373 4.928 4.556 -0.001 0.000 0.329 40 H C 0.918 176.281 175.328 0.058 0.000 1.044 40 H CA 1.687 57.701 56.048 -0.056 0.000 1.456 40 H CB 1.163 30.861 29.762 -0.106 0.000 1.464 40 H HN 0.580 nan 8.280 nan 0.000 0.573 41 T N 2.780 117.081 114.554 -0.421 0.000 2.989 41 T HA 0.252 4.602 4.350 -0.001 0.000 0.250 41 T C -0.268 174.290 174.700 -0.237 0.000 0.981 41 T CA 0.548 62.587 62.100 -0.101 0.000 0.980 41 T CB 0.147 69.150 68.868 0.226 0.000 1.133 41 T HN 0.615 nan 8.240 nan 0.000 0.489 42 c N -0.254 118.066 118.600 -0.467 0.000 3.332 42 c HA 0.815 5.385 4.570 -0.001 0.000 0.329 42 c C 0.706 174.784 174.090 -0.020 0.000 1.434 42 c CA -0.885 55.349 56.329 -0.158 0.000 1.314 42 c CB 1.213 43.669 42.510 -0.090 0.000 1.664 42 c HN 0.558 nan 8.230 nan 0.000 0.457 43 G N -0.557 108.333 108.800 0.151 0.000 2.613 43 G HA2 0.818 4.778 3.960 -0.001 0.000 0.303 43 G HA3 0.818 4.778 3.960 -0.001 0.000 0.303 43 G C -0.427 174.551 174.900 0.130 0.000 1.312 43 G CA 0.127 45.379 45.100 0.252 0.000 1.036 43 G HN 1.454 nan 8.290 nan 0.000 0.513 44 G N -2.230 106.658 108.800 0.146 0.000 2.506 44 G HA2 0.532 4.491 3.960 -0.001 0.000 0.292 44 G HA3 0.532 4.491 3.960 -0.001 0.000 0.292 44 G C -1.412 173.554 174.900 0.111 0.000 1.425 44 G CA -0.383 44.775 45.100 0.097 0.000 0.788 44 G HN 0.690 nan 8.290 nan 0.000 0.490 45 T N 0.724 115.334 114.554 0.093 0.000 2.841 45 T HA 0.457 4.806 4.350 -0.001 0.000 0.285 45 T C -0.572 174.196 174.700 0.113 0.000 0.991 45 T CA -0.366 61.796 62.100 0.104 0.000 0.966 45 T CB 1.637 70.549 68.868 0.074 0.000 0.962 45 T HN 0.571 nan 8.240 nan 0.000 0.438 46 L N 5.647 126.943 121.223 0.122 0.000 2.369 46 L HA 0.410 4.750 4.340 -0.001 0.000 0.279 46 L C 0.873 177.812 176.870 0.115 0.000 1.108 46 L CA 0.237 55.147 54.840 0.117 0.000 0.852 46 L CB -0.104 42.019 42.059 0.106 0.000 1.169 46 L HN 0.780 nan 8.230 nan 0.000 0.452 47 I N 0.808 121.453 120.570 0.125 0.000 4.187 47 I HA 0.416 4.586 4.170 -0.001 0.000 0.326 47 I C 0.374 176.553 176.117 0.102 0.000 1.302 47 I CA -0.183 61.176 61.300 0.099 0.000 1.196 47 I CB 0.019 38.061 38.000 0.070 0.000 1.095 47 I HN 0.400 nan 8.210 nan 0.000 0.411 48 R N 1.083 121.678 120.500 0.157 0.000 2.764 48 R HA 0.361 4.701 4.340 -0.001 0.000 0.270 48 R C 0.059 176.448 176.300 0.147 0.000 1.014 48 R CA -0.585 55.616 56.100 0.169 0.000 0.904 48 R CB 1.207 31.683 30.300 0.294 0.000 1.236 48 R HN 0.062 nan 8.270 nan 0.000 0.466 49 Q N 0.811 120.675 119.800 0.108 0.000 2.297 49 Q HA -0.142 4.197 4.340 -0.001 0.000 0.208 49 Q C 0.657 176.680 176.000 0.038 0.000 0.981 49 Q CA 1.618 57.459 55.803 0.064 0.000 0.876 49 Q CB 0.157 28.922 28.738 0.045 0.000 0.921 49 Q HN 0.426 nan 8.270 nan 0.000 0.446 50 N N -1.975 116.754 118.700 0.048 0.000 2.299 50 N HA 0.031 4.770 4.740 -0.001 0.000 0.246 50 N C -1.362 174.000 175.510 -0.247 0.000 1.254 50 N CA -0.145 52.843 53.050 -0.104 0.000 0.879 50 N CB 0.066 38.451 38.487 -0.169 0.000 1.214 50 N HN 0.043 nan 8.380 nan 0.000 0.510 51 W N 0.274 121.571 121.300 -0.006 0.000 2.998 51 W HA 0.608 5.268 4.660 -0.001 0.000 0.335 51 W C -0.952 175.569 176.519 0.003 0.000 1.110 51 W CA -0.721 56.618 57.345 -0.009 0.000 1.230 51 W CB 2.031 31.477 29.460 -0.024 0.000 1.405 51 W HN -0.313 nan 8.180 nan 0.000 0.493 52 V N 4.529 124.607 119.914 0.273 0.000 2.604 52 V HA 0.462 4.581 4.120 -0.001 0.000 0.305 52 V C -0.291 175.913 176.094 0.183 0.000 1.043 52 V CA -1.149 61.257 62.300 0.177 0.000 0.888 52 V CB 1.896 33.782 31.823 0.105 0.000 0.995 52 V HN 0.601 nan 8.190 nan 0.000 0.429 53 M N 4.235 123.915 119.600 0.134 0.000 2.180 53 M HA 0.630 5.109 4.480 -0.001 0.000 0.350 53 M C -0.392 175.948 176.300 0.066 0.000 1.125 53 M CA 0.416 55.781 55.300 0.109 0.000 1.031 53 M CB 1.412 34.064 32.600 0.087 0.000 1.623 53 M HN 0.836 nan 8.290 nan 0.000 0.451 54 T N 2.738 117.315 114.554 0.038 0.000 2.654 54 T HA 0.822 5.172 4.350 -0.001 0.000 0.289 54 T C -1.485 173.152 174.700 -0.105 0.000 1.062 54 T CA -0.446 61.640 62.100 -0.025 0.000 1.041 54 T CB 1.431 70.283 68.868 -0.026 0.000 1.417 54 T HN 0.809 nan 8.240 nan 0.000 0.510 55 A N 0.439 123.137 122.820 -0.203 0.000 2.310 55 A HA 0.733 5.052 4.320 -0.001 0.000 0.299 55 A C 1.450 178.764 177.584 -0.450 0.000 1.147 55 A CA 0.223 52.054 52.037 -0.343 0.000 0.818 55 A CB 0.361 19.094 19.000 -0.445 0.000 1.096 55 A HN 1.156 nan 8.150 nan 0.000 0.495 56 A N 1.103 123.547 122.820 -0.626 0.000 1.933 56 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 56 A C 1.802 178.969 177.584 -0.695 0.000 1.175 56 A CA 1.828 53.387 52.037 -0.797 0.000 0.628 56 A CB -1.062 17.065 19.000 -1.455 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.875 116.775 119.070 -0.700 0.000 2.545 57 H HA -0.065 4.490 4.556 -0.001 0.000 0.282 57 H C 1.711 177.010 175.328 -0.049 0.000 1.020 57 H CA 1.327 57.289 56.048 -0.143 0.000 1.243 57 H CB -0.604 29.204 29.762 0.076 0.000 1.377 57 H HN 0.425 nan 8.280 nan 0.000 0.581 58 c N 1.296 119.632 118.600 -0.440 0.000 2.464 58 c HA 0.028 4.597 4.570 -0.001 0.000 0.278 58 c C 2.322 176.354 174.090 -0.097 0.000 1.375 58 c CA 0.703 56.876 56.329 -0.260 0.000 1.761 58 c CB -0.395 41.937 42.510 -0.297 0.000 1.944 58 c HN 0.690 nan 8.230 nan 0.000 0.509 59 V N -1.180 118.681 119.914 -0.087 0.000 3.159 59 V HA 0.266 4.385 4.120 -0.001 0.000 0.333 59 V C 0.360 176.471 176.094 0.028 0.000 1.424 59 V CA 0.400 62.688 62.300 -0.020 0.000 1.125 59 V CB -0.515 31.300 31.823 -0.013 0.000 1.075 59 V HN 0.445 nan 8.190 nan 0.000 0.482 60 D N 0.510 120.952 120.400 0.070 0.000 2.370 60 D HA 0.286 4.925 4.640 -0.001 0.000 0.230 60 D C 0.755 177.117 176.300 0.103 0.000 1.143 60 D CA 0.435 54.522 54.000 0.144 0.000 0.834 60 D CB -0.166 40.825 40.800 0.319 0.000 0.944 60 D HN 0.680 nan 8.370 nan 0.000 0.504 61 R N 0.489 121.019 120.500 0.049 0.000 2.664 61 R HA 0.436 4.775 4.340 -0.001 0.000 0.286 61 R C 0.165 176.465 176.300 0.000 0.000 0.967 61 R CA -0.752 55.354 56.100 0.010 0.000 0.933 61 R CB 0.169 30.444 30.300 -0.042 0.000 1.146 61 R HN 0.084 nan 8.270 nan 0.000 0.468 62 E N 2.697 122.893 120.200 -0.007 0.000 2.148 62 E HA 0.194 4.544 4.350 -0.001 0.000 0.308 62 E C -0.457 176.134 176.600 -0.016 0.000 1.278 62 E CA 0.105 56.504 56.400 -0.001 0.000 1.368 62 E CB -0.675 29.026 29.700 0.001 0.000 1.229 62 E HN 0.473 nan 8.360 nan 0.000 0.494 63 L N -0.324 120.891 121.223 -0.012 0.000 2.279 63 L HA 0.485 4.825 4.340 -0.001 0.000 0.262 63 L C 0.716 177.619 176.870 0.056 0.000 1.019 63 L CA -0.938 53.901 54.840 -0.002 0.000 0.823 63 L CB 1.681 43.707 42.059 -0.056 0.000 1.358 63 L HN -0.066 nan 8.230 nan 0.000 0.432 64 T N 0.334 114.940 114.554 0.086 0.000 2.912 64 T HA 0.751 5.100 4.350 -0.001 0.000 0.280 64 T C -0.608 174.251 174.700 0.264 0.000 0.989 64 T CA -0.574 61.605 62.100 0.132 0.000 0.995 64 T CB 1.412 70.329 68.868 0.082 0.000 1.077 64 T HN 0.744 nan 8.240 nan 0.000 0.531 65 R N -1.306 119.283 120.500 0.148 0.000 3.062 65 R HA 0.555 4.894 4.340 -0.001 0.000 0.279 65 R C -2.536 173.713 176.300 -0.085 0.000 1.003 65 R CA -0.870 55.168 56.100 -0.103 0.000 0.872 65 R CB 0.330 30.276 30.300 -0.589 0.000 1.280 65 R HN 0.392 nan 8.270 nan 0.000 0.516 66 V N 1.928 121.784 119.914 -0.098 0.000 2.555 66 V HA 0.585 4.704 4.120 -0.001 0.000 0.302 66 V C -0.639 175.383 176.094 -0.120 0.000 1.038 66 V CA -0.714 61.544 62.300 -0.071 0.000 0.887 66 V CB 1.982 33.782 31.823 -0.037 0.000 0.991 66 V HN 0.546 nan 8.190 nan 0.000 0.434 67 V N 5.503 125.339 119.914 -0.130 0.000 2.409 67 V HA 0.554 4.673 4.120 -0.001 0.000 0.291 67 V C -0.137 175.866 176.094 -0.152 0.000 1.020 67 V CA -0.613 61.536 62.300 -0.252 0.000 0.848 67 V CB 1.725 33.358 31.823 -0.318 0.000 0.990 67 V HN 0.733 nan 8.190 nan 0.000 0.430 68 V N 1.528 121.344 119.914 -0.163 0.000 2.850 68 V HA 1.001 5.120 4.120 -0.001 0.000 0.315 68 V C 0.968 177.029 176.094 -0.055 0.000 1.064 68 V CA 0.045 62.321 62.300 -0.040 0.000 0.979 68 V CB 1.186 33.002 31.823 -0.012 0.000 1.039 68 V HN 1.569 nan 8.190 nan 0.000 0.452 69 G N 1.080 109.916 108.800 0.060 0.000 2.198 69 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 69 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 69 G C -0.076 174.847 174.900 0.039 0.000 1.025 69 G CA 0.674 45.819 45.100 0.075 0.000 0.769 69 G HN 1.391 nan 8.290 nan 0.000 0.507 70 E N -1.049 119.223 120.200 0.120 0.000 2.231 70 E HA 0.682 5.032 4.350 -0.001 0.000 0.277 70 E C 0.710 177.581 176.600 0.452 0.000 0.999 70 E CA -0.733 55.755 56.400 0.146 0.000 0.827 70 E CB 0.957 30.639 29.700 -0.029 0.000 1.101 70 E HN 0.398 nan 8.360 nan 0.000 0.393 71 H N 2.517 121.754 119.070 0.277 0.000 2.089 71 H HA 0.336 4.892 4.556 -0.001 0.000 0.206 71 H C -0.558 175.025 175.328 0.426 0.000 0.872 71 H CA 0.018 56.283 56.048 0.361 0.000 0.979 71 H CB 0.493 30.355 29.762 0.166 0.000 1.266 71 H HN 0.389 nan 8.280 nan 0.000 0.389 72 N N 1.502 120.308 118.700 0.177 0.000 2.476 72 N HA 0.104 4.843 4.740 -0.001 0.000 0.257 72 N C 0.552 176.050 175.510 -0.020 0.000 0.970 72 N CA -0.081 53.014 53.050 0.074 0.000 0.938 72 N CB 1.052 39.595 38.487 0.093 0.000 1.144 72 N HN 0.410 nan 8.380 nan 0.000 0.500 73 L N 2.772 123.910 121.223 -0.143 0.000 2.265 73 L HA -0.115 4.225 4.340 -0.001 0.000 0.215 73 L C 0.508 177.318 176.870 -0.098 0.000 1.117 73 L CA 1.047 55.740 54.840 -0.244 0.000 0.782 73 L CB -0.128 41.699 42.059 -0.387 0.000 0.914 73 L HN 0.469 nan 8.230 nan 0.000 0.441 74 N N -1.209 117.466 118.700 -0.042 0.000 2.203 74 N HA 0.116 4.855 4.740 -0.001 0.000 0.207 74 N C -0.523 174.991 175.510 0.005 0.000 1.130 74 N CA 0.035 53.077 53.050 -0.013 0.000 0.861 74 N CB 0.666 39.151 38.487 -0.002 0.000 1.005 74 N HN 0.309 nan 8.380 nan 0.000 0.507 75 Q N -0.204 119.604 119.800 0.014 0.000 2.377 75 Q HA 0.272 4.611 4.340 -0.001 0.000 0.279 75 Q C -1.407 174.611 176.000 0.030 0.000 1.049 75 Q CA -0.962 54.856 55.803 0.024 0.000 0.825 75 Q CB 1.733 30.492 28.738 0.035 0.000 1.401 75 Q HN 0.028 nan 8.270 nan 0.000 0.404 76 N N 0.710 119.425 118.700 0.026 0.000 2.452 76 N HA 0.021 4.761 4.740 -0.001 0.000 0.266 76 N C -0.311 175.208 175.510 0.014 0.000 1.209 76 N CA 0.635 53.701 53.050 0.027 0.000 0.929 76 N CB 0.517 39.017 38.487 0.020 0.000 1.063 76 N HN 0.529 nan 8.380 nan 0.000 0.472 77 N N 2.195 120.896 118.700 0.002 0.000 2.325 77 N HA 0.175 4.914 4.740 -0.001 0.000 0.182 77 N C 0.697 176.152 175.510 -0.092 0.000 1.088 77 N CA 0.467 53.498 53.050 -0.032 0.000 0.879 77 N CB 0.403 38.875 38.487 -0.026 0.000 0.983 77 N HN 0.737 nan 8.380 nan 0.000 0.471 78 G N 0.472 109.231 108.800 -0.068 0.000 2.160 78 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.251 78 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.251 78 G C 0.739 175.556 174.900 -0.140 0.000 1.008 78 G CA 1.140 46.194 45.100 -0.078 0.000 0.724 78 G HN 0.477 nan 8.290 nan 0.000 0.514 79 T N -3.298 111.144 114.554 -0.187 0.000 3.130 79 T HA 0.428 4.777 4.350 -0.001 0.000 0.288 79 T C 0.360 174.960 174.700 -0.166 0.000 0.936 79 T CA 0.537 62.484 62.100 -0.255 0.000 0.897 79 T CB 0.810 69.309 68.868 -0.615 0.000 1.178 79 T HN 0.320 nan 8.240 nan 0.000 0.543 80 E N 2.011 122.112 120.200 -0.165 0.000 2.383 80 E HA 0.494 4.843 4.350 -0.001 0.000 0.264 80 E C -0.311 176.100 176.600 -0.315 0.000 1.050 80 E CA 0.059 56.280 56.400 -0.298 0.000 0.896 80 E CB 0.531 29.954 29.700 -0.462 0.000 0.982 80 E HN 0.443 nan 8.360 nan 0.000 0.424 81 Q N 1.589 121.133 119.800 -0.428 0.000 2.304 81 Q HA 0.366 4.705 4.340 -0.001 0.000 0.270 81 Q C -1.371 174.364 176.000 -0.441 0.000 1.035 81 Q CA -0.682 54.959 55.803 -0.271 0.000 0.781 81 Q CB 1.492 30.157 28.738 -0.122 0.000 1.261 81 Q HN 0.504 nan 8.270 nan 0.000 0.444 82 Y N 0.629 120.862 120.300 -0.113 0.000 2.352 82 Y HA 0.630 5.179 4.550 -0.001 0.000 0.339 82 Y C -0.234 175.571 175.900 -0.157 0.000 0.992 82 Y CA -0.918 57.077 58.100 -0.175 0.000 1.100 82 Y CB 1.761 40.076 38.460 -0.242 0.000 1.192 82 Y HN 0.342 nan 8.280 nan 0.000 0.458 83 V N 2.558 122.444 119.914 -0.046 0.000 2.888 83 V HA 0.848 4.967 4.120 -0.001 0.000 0.309 83 V C -0.076 175.968 176.094 -0.083 0.000 1.114 83 V CA -0.551 61.714 62.300 -0.059 0.000 0.940 83 V CB 1.898 33.686 31.823 -0.058 0.000 1.021 83 V HN 0.910 nan 8.190 nan 0.000 0.426 84 G N 3.724 112.487 108.800 -0.062 0.000 2.572 84 G HA2 0.501 4.460 3.960 -0.001 0.000 0.261 84 G HA3 0.501 4.460 3.960 -0.001 0.000 0.261 84 G C -0.654 174.223 174.900 -0.039 0.000 1.197 84 G CA -0.393 44.684 45.100 -0.038 0.000 0.870 84 G HN 0.898 nan 8.290 nan 0.000 0.548 85 V N 0.859 120.766 119.914 -0.011 0.000 2.383 85 V HA 0.179 4.299 4.120 -0.001 0.000 0.275 85 V C 1.089 177.161 176.094 -0.037 0.000 1.036 85 V CA -0.142 62.139 62.300 -0.032 0.000 0.889 85 V CB 1.222 33.048 31.823 0.004 0.000 0.985 85 V HN 0.996 nan 8.190 nan 0.000 0.459 86 Q N 4.034 123.781 119.800 -0.089 0.000 2.259 86 Q HA 0.165 4.504 4.340 -0.001 0.000 0.201 86 Q C 0.747 176.703 176.000 -0.073 0.000 0.938 86 Q CA 0.882 56.635 55.803 -0.084 0.000 0.872 86 Q CB 0.514 29.175 28.738 -0.127 0.000 0.971 86 Q HN 0.675 nan 8.270 nan 0.000 0.494 87 K N 0.131 120.470 120.400 -0.102 0.000 2.523 87 K HA 0.436 4.755 4.320 -0.001 0.000 0.257 87 K C -1.770 174.825 176.600 -0.009 0.000 0.932 87 K CA -0.508 55.750 56.287 -0.048 0.000 0.812 87 K CB 1.577 34.043 32.500 -0.057 0.000 1.326 87 K HN 0.043 nan 8.250 nan 0.000 0.433 88 I N 3.759 124.360 120.570 0.052 0.000 2.418 88 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 88 I C -0.883 175.319 176.117 0.142 0.000 1.008 88 I CA -1.149 60.208 61.300 0.095 0.000 1.104 88 I CB 2.024 40.070 38.000 0.076 0.000 1.264 88 I HN 0.212 nan 8.210 nan 0.000 0.438 89 V N 7.367 127.404 119.914 0.206 0.000 2.304 89 V HA 0.309 4.428 4.120 -0.001 0.000 0.278 89 V C 0.166 176.455 176.094 0.325 0.000 1.018 89 V CA -0.631 61.814 62.300 0.241 0.000 0.814 89 V CB 1.549 33.506 31.823 0.223 0.000 1.021 89 V HN 0.399 nan 8.190 nan 0.000 0.440 90 V N 3.686 123.759 119.914 0.264 0.000 2.785 90 V HA 0.284 4.404 4.120 -0.001 0.000 0.300 90 V C 0.607 176.867 176.094 0.278 0.000 1.062 90 V CA -0.706 61.730 62.300 0.227 0.000 1.029 90 V CB 1.332 33.252 31.823 0.163 0.000 1.024 90 V HN 0.811 nan 8.190 nan 0.000 0.477 91 H N 5.552 124.610 119.070 -0.019 0.000 3.034 91 H HA 0.048 4.604 4.556 -0.001 0.000 0.324 91 H C -1.783 173.553 175.328 0.014 0.000 1.015 91 H CA -1.175 54.707 56.048 -0.277 0.000 1.429 91 H CB 1.611 31.035 29.762 -0.563 0.000 1.429 91 H HN 0.368 nan 8.280 nan 0.000 0.585 92 P HA -0.144 nan 4.420 nan 0.000 0.218 92 P C 0.689 178.128 177.300 0.231 0.000 1.146 92 P CA 1.461 64.585 63.100 0.040 0.000 0.813 92 P CB -0.067 31.549 31.700 -0.140 0.000 0.778 93 Y N -3.510 116.874 120.300 0.140 0.000 2.466 93 Y HA 0.029 4.579 4.550 -0.001 0.000 0.272 93 Y C 1.228 177.011 175.900 -0.194 0.000 1.169 93 Y CA -1.100 56.825 58.100 -0.292 0.000 1.285 93 Y CB 0.110 37.877 38.460 -1.155 0.000 1.078 93 Y HN 0.042 nan 8.280 nan 0.000 0.523 94 W N 3.184 124.529 121.300 0.075 0.000 2.223 94 W HA -0.018 4.641 4.660 -0.001 0.000 0.334 94 W C -0.790 175.760 176.519 0.051 0.000 1.334 94 W CA 0.482 57.880 57.345 0.089 0.000 1.246 94 W CB 0.591 30.112 29.460 0.103 0.000 1.184 94 W HN 0.037 nan 8.180 nan 0.000 0.563 95 N N 3.985 122.067 118.700 -1.031 0.000 2.504 95 N HA 0.099 4.839 4.740 -0.001 0.000 0.280 95 N C 0.600 175.252 175.510 -1.429 0.000 1.052 95 N CA -0.178 52.318 53.050 -0.922 0.000 0.887 95 N CB 1.546 39.739 38.487 -0.490 0.000 1.323 95 N HN 0.380 nan 8.380 nan 0.000 0.509 96 T N 0.826 114.778 114.554 -1.002 0.000 2.737 96 T HA -0.112 4.237 4.350 -0.001 0.000 0.269 96 T C 0.312 174.810 174.700 -0.337 0.000 1.040 96 T CA 1.275 63.085 62.100 -0.484 0.000 1.142 96 T CB 0.023 68.866 68.868 -0.043 0.000 0.861 96 T HN 0.516 nan 8.240 nan 0.000 0.456 97 D N 0.966 121.176 120.400 -0.317 0.000 2.395 97 D HA 0.224 4.864 4.640 -0.001 0.000 0.226 97 D C 0.181 176.338 176.300 -0.238 0.000 1.146 97 D CA 0.117 53.990 54.000 -0.212 0.000 0.830 97 D CB 0.327 41.038 40.800 -0.147 0.000 0.958 97 D HN 0.338 nan 8.370 nan 0.000 0.501 98 D N -1.393 118.800 120.400 -0.345 0.000 2.812 98 D HA 0.536 5.175 4.640 -0.001 0.000 0.318 98 D C 0.248 176.376 176.300 -0.288 0.000 1.234 98 D CA 0.156 53.989 54.000 -0.278 0.000 0.989 98 D CB 1.404 42.056 40.800 -0.245 0.000 1.442 98 D HN -0.110 nan 8.370 nan 0.000 0.537 99 A N -1.242 121.562 122.820 -0.027 0.000 3.608 99 A HA 0.281 4.600 4.320 -0.001 0.000 0.223 99 A C 1.434 179.057 177.584 0.065 0.000 0.836 99 A CA 1.321 53.381 52.037 0.039 0.000 1.868 99 A CB -2.207 16.825 19.000 0.053 0.000 0.811 99 A HN 2.008 nan 8.150 nan 0.000 0.690 100 G N -2.579 106.293 108.800 0.120 0.000 2.472 100 G HA2 0.254 4.214 3.960 -0.001 0.000 0.205 100 G HA3 0.254 4.214 3.960 -0.001 0.000 0.205 100 G C 0.403 175.447 174.900 0.240 0.000 1.270 100 G CA 0.589 45.719 45.100 0.051 0.000 0.974 100 G HN 1.904 nan 8.290 nan 0.000 0.542 101 Y N -1.256 119.118 120.300 0.123 0.000 4.409 101 Y HA -0.179 4.371 4.550 -0.001 0.000 0.228 101 Y C 0.888 176.753 175.900 -0.058 0.000 1.108 101 Y CA 1.072 59.130 58.100 -0.071 0.000 1.955 101 Y CB -1.463 36.986 38.460 -0.019 0.000 1.615 101 Y HN 0.699 nan 8.280 nan 0.000 0.665 102 D N 1.802 122.202 120.400 0.001 0.000 2.551 102 D HA 0.439 5.078 4.640 -0.001 0.000 0.223 102 D C -0.129 175.926 176.300 -0.408 0.000 1.144 102 D CA 0.429 54.228 54.000 -0.335 0.000 1.025 102 D CB -0.310 40.431 40.800 -0.098 0.000 1.085 102 D HN 0.465 nan 8.370 nan 0.000 0.506 103 I N 0.696 120.993 120.570 -0.455 0.000 2.841 103 I HA 0.646 4.815 4.170 -0.001 0.000 0.298 103 I C -1.917 174.080 176.117 -0.200 0.000 1.304 103 I CA -0.571 60.517 61.300 -0.353 0.000 1.019 103 I CB 1.753 39.446 38.000 -0.512 0.000 1.282 103 I HN 0.222 nan 8.210 nan 0.000 0.432 104 A N 7.011 129.829 122.820 -0.004 0.000 2.594 104 A HA 0.809 5.129 4.320 -0.001 0.000 0.295 104 A C -2.153 175.582 177.584 0.252 0.000 1.071 104 A CA -0.556 51.589 52.037 0.180 0.000 0.685 104 A CB 1.797 20.813 19.000 0.027 0.000 1.285 104 A HN 0.611 nan 8.150 nan 0.000 0.405 105 L N 1.384 122.798 121.223 0.318 0.000 2.346 105 L HA 0.599 4.938 4.340 -0.001 0.000 0.276 105 L C -1.065 176.019 176.870 0.356 0.000 1.006 105 L CA -0.554 54.468 54.840 0.305 0.000 0.817 105 L CB 1.700 43.858 42.059 0.164 0.000 1.272 105 L HN 0.608 nan 8.230 nan 0.000 0.421 106 L N 3.458 124.868 121.223 0.312 0.000 2.325 106 L HA 0.563 4.903 4.340 -0.001 0.000 0.281 106 L C -0.165 176.631 176.870 -0.124 0.000 1.004 106 L CA -0.541 54.365 54.840 0.111 0.000 0.823 106 L CB 1.814 43.905 42.059 0.053 0.000 1.236 106 L HN 0.571 nan 8.230 nan 0.000 0.415 107 R N 3.660 123.850 120.500 -0.517 0.000 2.254 107 R HA 0.543 4.883 4.340 -0.001 0.000 0.318 107 R C -0.754 175.241 176.300 -0.509 0.000 1.031 107 R CA -0.543 54.913 56.100 -1.073 0.000 0.905 107 R CB 0.762 30.261 30.300 -1.334 0.000 1.050 107 R HN 0.605 nan 8.270 nan 0.000 0.456 108 L N 3.886 124.853 121.223 -0.427 0.000 2.417 108 L HA 0.230 4.569 4.340 -0.001 0.000 0.268 108 L C 1.548 178.296 176.870 -0.202 0.000 1.158 108 L CA -0.308 54.394 54.840 -0.231 0.000 0.819 108 L CB 1.199 43.162 42.059 -0.160 0.000 1.112 108 L HN 0.836 nan 8.230 nan 0.000 0.458 109 A N 2.054 124.797 122.820 -0.128 0.000 2.019 109 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 109 A C 0.740 178.273 177.584 -0.085 0.000 1.164 109 A CA 1.325 53.304 52.037 -0.096 0.000 0.644 109 A CB -0.130 18.835 19.000 -0.058 0.000 0.805 109 A HN 0.790 nan 8.150 nan 0.000 0.449 110 Q N -1.887 117.864 119.800 -0.082 0.000 2.456 110 Q HA 0.549 4.889 4.340 -0.001 0.000 0.284 110 Q C -0.978 174.984 176.000 -0.063 0.000 1.061 110 Q CA -0.341 55.425 55.803 -0.061 0.000 0.799 110 Q CB 1.961 30.676 28.738 -0.039 0.000 1.445 110 Q HN 0.116 nan 8.270 nan 0.000 0.411 111 S N 0.669 116.343 115.700 -0.043 0.000 2.465 111 S HA 0.418 4.887 4.470 -0.001 0.000 0.279 111 S C -0.000 174.590 174.600 -0.016 0.000 1.201 111 S CA -0.712 57.472 58.200 -0.028 0.000 1.053 111 S CB 0.213 63.406 63.200 -0.012 0.000 0.953 111 S HN 0.446 nan 8.310 nan 0.000 0.488 112 V N 2.649 122.556 119.914 -0.012 0.000 3.051 112 V HA 0.455 4.575 4.120 -0.001 0.000 0.306 112 V C 0.408 176.506 176.094 0.006 0.000 1.083 112 V CA -0.466 61.831 62.300 -0.006 0.000 1.104 112 V CB 0.407 32.226 31.823 -0.006 0.000 1.027 112 V HN 0.668 nan 8.190 nan 0.000 0.483 113 T N 4.960 119.519 114.554 0.008 0.000 2.771 113 T HA 0.551 4.901 4.350 -0.001 0.000 0.291 113 T C -0.053 174.662 174.700 0.024 0.000 0.954 113 T CA -0.246 61.863 62.100 0.015 0.000 1.045 113 T CB 0.592 69.469 68.868 0.015 0.000 0.917 113 T HN 0.590 nan 8.240 nan 0.000 0.484 114 L N 4.667 125.905 121.223 0.024 0.000 2.350 114 L HA 0.533 4.872 4.340 -0.001 0.000 0.275 114 L C 0.502 177.385 176.870 0.022 0.000 1.099 114 L CA -0.579 54.276 54.840 0.026 0.000 0.808 114 L CB 0.449 42.520 42.059 0.021 0.000 1.149 114 L HN 0.808 nan 8.230 nan 0.000 0.442 115 N N -1.314 117.398 118.700 0.020 0.000 3.449 115 N HA 0.085 4.824 4.740 -0.001 0.000 0.312 115 N C 0.233 175.701 175.510 -0.071 0.000 1.557 115 N CA -0.219 52.830 53.050 -0.001 0.000 0.864 115 N CB 0.323 38.843 38.487 0.055 0.000 1.799 115 N HN 0.317 nan 8.380 nan 0.000 0.554 116 S N -1.857 113.726 115.700 -0.194 0.000 2.469 116 S HA -0.123 4.346 4.470 -0.001 0.000 0.238 116 S C 0.558 174.843 174.600 -0.525 0.000 0.998 116 S CA 0.860 58.814 58.200 -0.410 0.000 0.957 116 S CB -0.846 61.992 63.200 -0.602 0.000 0.764 116 S HN 0.568 nan 8.310 nan 0.000 0.514 117 Y N 0.437 120.724 120.300 -0.021 0.000 2.444 117 Y HA 0.511 5.060 4.550 -0.001 0.000 0.249 117 Y C 0.207 176.117 175.900 0.016 0.000 1.134 117 Y CA -0.530 57.566 58.100 -0.007 0.000 1.261 117 Y CB 0.820 39.277 38.460 -0.005 0.000 1.143 117 Y HN 0.100 nan 8.280 nan 0.000 0.523 118 V N 1.997 121.979 119.914 0.114 0.000 2.419 118 V HA 0.393 4.513 4.120 -0.001 0.000 0.287 118 V C -0.731 175.395 176.094 0.053 0.000 1.017 118 V CA -0.726 61.627 62.300 0.089 0.000 0.844 118 V CB 1.208 33.078 31.823 0.078 0.000 1.011 118 V HN 0.011 nan 8.190 nan 0.000 0.429 119 Q N 3.138 122.974 119.800 0.059 0.000 2.456 119 Q HA 0.632 4.971 4.340 -0.001 0.000 0.283 119 Q C -0.949 175.095 176.000 0.073 0.000 1.084 119 Q CA -0.789 55.043 55.803 0.049 0.000 0.801 119 Q CB 3.335 32.090 28.738 0.027 0.000 1.434 119 Q HN 0.587 nan 8.270 nan 0.000 0.419 120 L N 0.659 121.922 121.223 0.067 0.000 2.397 120 L HA 0.445 4.785 4.340 -0.001 0.000 0.271 120 L C 0.976 177.903 176.870 0.095 0.000 1.148 120 L CA -0.498 54.390 54.840 0.080 0.000 0.825 120 L CB 0.506 42.605 42.059 0.066 0.000 1.117 120 L HN 0.638 nan 8.230 nan 0.000 0.456 121 G N 2.056 110.922 108.800 0.111 0.000 2.415 121 G HA2 0.415 4.375 3.960 -0.001 0.000 0.269 121 G HA3 0.415 4.375 3.960 -0.001 0.000 0.269 121 G C -0.349 174.614 174.900 0.105 0.000 1.209 121 G CA -0.416 44.765 45.100 0.135 0.000 0.835 121 G HN 0.333 nan 8.290 nan 0.000 0.534 122 V N 3.440 123.427 119.914 0.121 0.000 2.461 122 V HA 0.249 4.369 4.120 -0.001 0.000 0.275 122 V C 0.530 176.661 176.094 0.062 0.000 1.047 122 V CA -0.284 62.069 62.300 0.088 0.000 0.955 122 V CB 0.770 32.656 31.823 0.104 0.000 0.988 122 V HN 0.467 nan 8.190 nan 0.000 0.471 123 L N 7.375 128.609 121.223 0.018 0.000 2.343 123 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 123 L C -1.832 174.992 176.870 -0.078 0.000 1.056 123 L CA -1.713 53.106 54.840 -0.035 0.000 0.804 123 L CB 1.715 43.760 42.059 -0.023 0.000 1.203 123 L HN 0.455 nan 8.230 nan 0.000 0.440 124 P HA 0.215 nan 4.420 nan 0.000 0.274 124 P C -0.466 176.773 177.300 -0.101 0.000 1.256 124 P CA -0.499 62.475 63.100 -0.209 0.000 0.795 124 P CB 0.485 31.844 31.700 -0.569 0.000 1.038 125 R N 0.604 121.073 120.500 -0.051 0.000 2.594 125 R HA 0.487 4.826 4.340 -0.001 0.000 0.272 125 R C 0.855 177.138 176.300 -0.028 0.000 1.074 125 R CA 0.102 56.186 56.100 -0.026 0.000 1.105 125 R CB -1.091 29.204 30.300 -0.008 0.000 1.008 125 R HN 0.772 nan 8.270 nan 0.000 0.472 126 A N 0.396 123.205 122.820 -0.019 0.000 2.565 126 A HA 0.452 4.772 4.320 -0.001 0.000 0.237 126 A C 1.871 179.443 177.584 -0.019 0.000 1.053 126 A CA 1.063 53.089 52.037 -0.017 0.000 0.755 126 A CB -0.551 18.442 19.000 -0.012 0.000 0.980 126 A HN 2.590 nan 8.150 nan 0.000 0.506 127 G N 1.890 110.674 108.800 -0.026 0.000 2.205 127 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.261 127 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.261 127 G C 0.524 175.418 174.900 -0.009 0.000 0.980 127 G CA 0.580 45.664 45.100 -0.026 0.000 0.632 127 G HN 1.315 nan 8.290 nan 0.000 0.533 128 T N 2.494 117.052 114.554 0.005 0.000 2.867 128 T HA 0.451 4.800 4.350 -0.001 0.000 0.297 128 T C 0.398 175.138 174.700 0.067 0.000 0.989 128 T CA 0.461 62.586 62.100 0.043 0.000 1.159 128 T CB 0.981 69.894 68.868 0.074 0.000 0.928 128 T HN 0.266 nan 8.240 nan 0.000 0.538 129 I N 4.062 124.664 120.570 0.053 0.000 2.465 129 I HA 0.359 4.529 4.170 -0.001 0.000 0.291 129 I C 0.165 176.298 176.117 0.026 0.000 1.014 129 I CA -0.884 60.441 61.300 0.041 0.000 1.093 129 I CB 1.604 39.611 38.000 0.012 0.000 1.267 129 I HN 0.499 nan 8.210 nan 0.000 0.431 130 L N 4.925 126.148 121.223 0.000 0.000 2.371 130 L HA 0.464 4.803 4.340 -0.001 0.000 0.272 130 L C 1.197 178.041 176.870 -0.045 0.000 1.124 130 L CA -0.447 54.357 54.840 -0.061 0.000 0.816 130 L CB 0.312 42.280 42.059 -0.151 0.000 1.129 130 L HN 0.815 nan 8.230 nan 0.000 0.448 131 R N 1.947 122.419 120.500 -0.047 0.000 2.694 131 R HA 0.051 4.391 4.340 -0.001 0.000 0.268 131 R C 0.045 176.319 176.300 -0.043 0.000 1.061 131 R CA -0.359 55.720 56.100 -0.034 0.000 1.133 131 R CB -0.348 29.933 30.300 -0.030 0.000 1.020 131 R HN 0.763 nan 8.270 nan 0.000 0.475 132 N N 0.730 119.409 118.700 -0.034 0.000 2.407 132 N HA -0.082 4.657 4.740 -0.001 0.000 0.250 132 N C 0.118 175.601 175.510 -0.045 0.000 1.236 132 N CA 1.316 54.341 53.050 -0.042 0.000 0.879 132 N CB 0.339 38.803 38.487 -0.039 0.000 1.088 132 N HN 0.891 nan 8.380 nan 0.000 0.450 133 N N 0.261 118.928 118.700 -0.056 0.000 2.747 133 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 133 N C -1.373 174.096 175.510 -0.068 0.000 1.107 133 N CA 0.916 53.932 53.050 -0.057 0.000 0.707 133 N CB -1.253 37.219 38.487 -0.025 0.000 1.054 133 N HN 0.437 nan 8.380 nan 0.000 0.555 134 S N 1.064 116.707 115.700 -0.095 0.000 2.565 134 S HA 0.305 4.775 4.470 -0.001 0.000 0.276 134 S C -2.235 172.284 174.600 -0.136 0.000 1.326 134 S CA -0.698 57.441 58.200 -0.103 0.000 1.045 134 S CB 1.062 64.180 63.200 -0.135 0.000 0.918 134 S HN 0.207 nan 8.310 nan 0.000 0.505 135 P HA 0.288 nan 4.420 nan 0.000 0.276 135 P C -0.968 176.306 177.300 -0.043 0.000 1.253 135 P CA -0.157 62.931 63.100 -0.020 0.000 0.766 135 P CB -0.021 31.800 31.700 0.201 0.000 0.845 136 c N 3.671 122.145 118.600 -0.210 0.000 3.173 136 c HA 0.560 5.129 4.570 -0.001 0.000 0.310 136 c C -0.935 173.046 174.090 -0.182 0.000 1.306 136 c CA -0.477 55.809 56.329 -0.071 0.000 1.426 136 c CB 1.487 43.876 42.510 -0.203 0.000 1.800 136 c HN 0.511 nan 8.230 nan 0.000 0.470 137 Y N 0.847 121.165 120.300 0.029 0.000 2.391 137 Y HA 0.665 5.215 4.550 -0.001 0.000 0.341 137 Y C 0.003 175.793 175.900 -0.184 0.000 0.965 137 Y CA -0.510 57.559 58.100 -0.052 0.000 1.067 137 Y CB 1.405 39.803 38.460 -0.104 0.000 1.199 137 Y HN 0.669 nan 8.280 nan 0.000 0.450 138 I N 3.613 124.185 120.570 0.004 0.000 2.428 138 I HA 0.586 4.756 4.170 -0.001 0.000 0.296 138 I C -0.559 175.498 176.117 -0.100 0.000 0.985 138 I CA -0.177 61.103 61.300 -0.032 0.000 1.260 138 I CB 1.095 39.162 38.000 0.112 0.000 1.389 138 I HN 0.779 nan 8.210 nan 0.000 0.484 139 T N 2.673 117.124 114.554 -0.173 0.000 2.906 139 T HA 0.932 5.282 4.350 -0.001 0.000 0.295 139 T C -0.388 174.193 174.700 -0.198 0.000 1.061 139 T CA -0.530 61.411 62.100 -0.265 0.000 1.000 139 T CB 1.866 70.450 68.868 -0.474 0.000 1.103 139 T HN 1.093 nan 8.240 nan 0.000 0.486 140 G N -0.085 108.533 108.800 -0.303 0.000 2.321 140 G HA2 0.351 4.311 3.960 -0.001 0.000 0.298 140 G HA3 0.351 4.311 3.960 -0.001 0.000 0.298 140 G C -1.174 173.523 174.900 -0.339 0.000 1.385 140 G CA -0.854 44.090 45.100 -0.261 0.000 0.856 140 G HN 0.675 nan 8.290 nan 0.000 0.584 141 W N 1.110 122.368 121.300 -0.070 0.000 3.102 141 W HA 0.376 5.035 4.660 -0.000 0.000 0.401 141 W C 1.203 177.666 176.519 -0.092 0.000 1.070 141 W CA -0.123 57.112 57.345 -0.184 0.000 1.921 141 W CB 0.787 29.945 29.460 -0.503 0.000 1.118 141 W HN 0.842 nan 8.180 nan 0.000 0.647 142 G N 1.109 110.022 108.800 0.188 0.000 2.716 142 G HA2 0.238 4.197 3.960 -0.001 0.000 0.251 142 G HA3 0.238 4.197 3.960 -0.001 0.000 0.251 142 G C 0.190 175.166 174.900 0.127 0.000 1.224 142 G CA -0.633 44.577 45.100 0.184 0.000 0.891 142 G HN -0.029 nan 8.290 nan 0.000 0.561 143 L N -0.182 121.114 121.223 0.121 0.000 2.543 143 L HA 0.010 4.350 4.340 -0.001 0.000 0.285 143 L C 2.008 178.922 176.870 0.073 0.000 1.236 143 L CA 0.518 55.413 54.840 0.093 0.000 0.871 143 L CB 0.295 42.406 42.059 0.087 0.000 1.121 143 L HN 0.784 nan 8.230 nan 0.000 0.501 144 T N -0.675 113.917 114.554 0.062 0.000 3.107 144 T HA 0.212 4.562 4.350 -0.001 0.000 0.249 144 T C 0.757 175.485 174.700 0.048 0.000 1.096 144 T CA 0.003 62.134 62.100 0.052 0.000 1.012 144 T CB 0.233 69.129 68.868 0.047 0.000 0.977 144 T HN 0.629 nan 8.240 nan 0.000 0.527 148 N N 0.447 119.176 118.700 0.048 0.000 2.725 148 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 148 N C 0.576 176.113 175.510 0.045 0.000 1.103 148 N CA 1.480 54.557 53.050 0.046 0.000 0.707 148 N CB -0.877 37.632 38.487 0.037 0.000 1.043 148 N HN 0.922 nan 8.380 nan 0.000 0.553 149 G N -0.242 108.589 108.800 0.051 0.000 2.945 149 G HA2 0.525 4.485 3.960 -0.001 0.000 0.156 149 G HA3 0.525 4.485 3.960 -0.001 0.000 0.156 149 G C 0.014 174.948 174.900 0.057 0.000 1.375 149 G CA 0.070 45.199 45.100 0.049 0.000 1.039 149 G HN 0.332 nan 8.290 nan 0.000 0.586 150 Q N -1.102 118.734 119.800 0.059 0.000 2.451 150 Q HA 0.614 4.954 4.340 -0.001 0.000 0.281 150 Q C -0.887 175.158 176.000 0.076 0.000 1.099 150 Q CA -0.914 54.929 55.803 0.066 0.000 0.806 150 Q CB 1.833 30.604 28.738 0.055 0.000 1.419 150 Q HN 0.360 nan 8.270 nan 0.000 0.427 151 L N 1.320 122.596 121.223 0.089 0.000 2.499 151 L HA 0.297 4.637 4.340 -0.001 0.000 0.281 151 L C 0.408 177.329 176.870 0.085 0.000 1.234 151 L CA -0.131 54.770 54.840 0.101 0.000 0.839 151 L CB 0.249 42.371 42.059 0.106 0.000 1.104 151 L HN 0.846 nan 8.230 nan 0.000 0.500 152 A N 2.198 125.080 122.820 0.104 0.000 2.322 152 A HA 0.256 4.575 4.320 -0.001 0.000 0.269 152 A C 0.678 178.346 177.584 0.140 0.000 1.094 152 A CA -0.311 51.786 52.037 0.100 0.000 0.807 152 A CB 0.757 19.802 19.000 0.075 0.000 1.047 152 A HN 0.898 nan 8.150 nan 0.000 0.487 153 Q N -0.164 119.698 119.800 0.103 0.000 2.165 153 Q HA 0.019 4.358 4.340 -0.001 0.000 0.197 153 Q C 0.503 176.596 176.000 0.155 0.000 0.952 153 Q CA 1.370 57.226 55.803 0.088 0.000 0.848 153 Q CB -0.065 28.702 28.738 0.047 0.000 0.931 153 Q HN 0.916 nan 8.270 nan 0.000 0.470 154 T N -1.199 113.411 114.554 0.092 0.000 2.895 154 T HA 0.449 4.798 4.350 -0.001 0.000 0.283 154 T C -0.212 174.371 174.700 -0.195 0.000 1.014 154 T CA -0.946 61.112 62.100 -0.070 0.000 1.037 154 T CB 1.527 70.296 68.868 -0.165 0.000 1.006 154 T HN 0.006 nan 8.240 nan 0.000 0.468 155 L N 2.666 123.587 121.223 -0.504 0.000 2.578 155 L HA 0.190 4.529 4.340 -0.001 0.000 0.279 155 L C 0.074 176.710 176.870 -0.390 0.000 1.227 155 L CA 0.846 55.171 54.840 -0.858 0.000 0.900 155 L CB -0.060 41.567 42.059 -0.720 0.000 1.144 155 L HN 0.637 nan 8.230 nan 0.000 0.496 156 Q N 4.561 124.145 119.800 -0.361 0.000 2.297 156 Q HA 0.466 4.806 4.340 -0.001 0.000 0.268 156 Q C -1.084 174.848 176.000 -0.114 0.000 1.045 156 Q CA -0.578 55.139 55.803 -0.144 0.000 0.861 156 Q CB 2.058 30.744 28.738 -0.087 0.000 1.344 156 Q HN 0.757 nan 8.270 nan 0.000 0.452 157 Q N -0.796 119.005 119.800 0.002 0.000 2.389 157 Q HA 0.877 5.217 4.340 -0.001 0.000 0.277 157 Q C -1.746 174.363 176.000 0.182 0.000 1.082 157 Q CA -1.111 54.724 55.803 0.053 0.000 0.810 157 Q CB 2.268 31.073 28.738 0.111 0.000 1.374 157 Q HN 0.533 nan 8.270 nan 0.000 0.422 158 A N 1.871 124.830 122.820 0.232 0.000 2.455 158 A HA 0.478 4.797 4.320 -0.001 0.000 0.300 158 A C -2.087 175.587 177.584 0.150 0.000 1.040 158 A CA -0.643 51.521 52.037 0.213 0.000 0.697 158 A CB 1.280 20.347 19.000 0.110 0.000 1.265 158 A HN 0.712 nan 8.150 nan 0.000 0.407 159 Y N 2.965 123.192 120.300 -0.121 0.000 2.531 159 Y HA 0.524 5.073 4.550 -0.001 0.000 0.347 159 Y C -0.678 175.085 175.900 -0.227 0.000 1.024 159 Y CA -0.292 57.513 58.100 -0.492 0.000 1.306 159 Y CB 0.296 38.512 38.460 -0.407 0.000 1.149 159 Y HN 0.477 nan 8.280 nan 0.000 0.527 160 L N 10.064 130.938 121.223 -0.581 0.000 2.417 160 L HA 0.387 4.726 4.340 -0.001 0.000 0.259 160 L C -2.527 174.044 176.870 -0.498 0.000 1.023 160 L CA -2.084 52.522 54.840 -0.389 0.000 0.901 160 L CB 1.374 43.349 42.059 -0.141 0.000 1.227 160 L HN 0.517 nan 8.230 nan 0.000 0.454 161 P HA 0.059 nan 4.420 nan 0.000 0.268 161 P C 0.161 177.335 177.300 -0.210 0.000 1.205 161 P CA -0.092 62.763 63.100 -0.408 0.000 0.771 161 P CB 0.639 32.162 31.700 -0.296 0.000 0.858 162 T N -0.623 113.825 114.554 -0.177 0.000 2.856 162 T HA 0.275 4.625 4.350 -0.001 0.000 0.306 162 T C -0.036 174.625 174.700 -0.064 0.000 1.062 162 T CA -0.433 61.601 62.100 -0.111 0.000 1.083 162 T CB 0.127 68.926 68.868 -0.115 0.000 0.984 162 T HN 0.072 nan 8.240 nan 0.000 0.542 163 V N 3.528 123.423 119.914 -0.032 0.000 2.380 163 V HA 0.290 4.410 4.120 -0.001 0.000 0.286 163 V C -0.039 176.029 176.094 -0.043 0.000 1.015 163 V CA -1.145 61.126 62.300 -0.048 0.000 0.834 163 V CB 0.861 32.670 31.823 -0.024 0.000 1.009 163 V HN 1.159 nan 8.190 nan 0.000 0.428 164 D N 2.722 123.090 120.400 -0.052 0.000 2.364 164 D HA -0.114 4.526 4.640 -0.001 0.000 0.236 164 D C 1.082 177.390 176.300 0.013 0.000 1.221 164 D CA -0.050 53.946 54.000 -0.006 0.000 0.891 164 D CB 0.677 41.473 40.800 -0.006 0.000 1.190 164 D HN 0.454 nan 8.370 nan 0.000 0.449 165 Y N 1.411 121.686 120.300 -0.042 0.000 2.114 165 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 165 Y C 2.473 178.353 175.900 -0.034 0.000 1.165 165 Y CA 2.652 60.736 58.100 -0.027 0.000 1.148 165 Y CB -0.844 37.606 38.460 -0.017 0.000 0.972 165 Y HN 0.522 nan 8.280 nan 0.000 0.504 166 A N 0.333 123.068 122.820 -0.141 0.000 1.892 166 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 166 A C 2.370 179.800 177.584 -0.257 0.000 1.188 166 A CA 2.360 54.266 52.037 -0.219 0.000 0.631 166 A CB -1.156 17.800 19.000 -0.075 0.000 0.822 166 A HN 0.589 nan 8.150 nan 0.000 0.447 167 I N -1.496 118.925 120.570 -0.248 0.000 2.277 167 I HA -0.207 3.963 4.170 -0.001 0.000 0.243 167 I C 2.627 178.439 176.117 -0.508 0.000 1.094 167 I CA 0.943 62.016 61.300 -0.379 0.000 1.393 167 I CB -0.488 37.250 38.000 -0.436 0.000 1.078 167 I HN 0.506 nan 8.210 nan 0.000 0.417 168 c N 1.220 119.611 118.600 -0.349 0.000 2.422 168 c HA -0.090 4.480 4.570 -0.001 0.000 0.279 168 c C 2.426 176.529 174.090 0.021 0.000 1.305 168 c CA 1.267 57.522 56.329 -0.123 0.000 1.757 168 c CB -1.140 41.395 42.510 0.042 0.000 1.962 168 c HN 0.576 nan 8.230 nan 0.000 0.499 169 S N 0.535 116.123 115.700 -0.187 0.000 3.697 169 S HA 0.247 4.717 4.470 -0.001 0.000 0.207 169 S C 1.044 175.594 174.600 -0.085 0.000 1.459 169 S CA 0.738 58.836 58.200 -0.170 0.000 1.122 169 S CB -0.457 62.392 63.200 -0.585 0.000 1.311 169 S HN 1.086 nan 8.310 nan 0.000 0.487 170 S N -0.213 115.532 115.700 0.076 0.000 2.510 170 S HA -0.387 4.083 4.470 -0.001 0.000 0.327 170 S C 0.705 175.216 174.600 -0.149 0.000 1.444 170 S CA 2.183 60.369 58.200 -0.024 0.000 1.271 170 S CB -1.683 61.512 63.200 -0.009 0.000 1.172 170 S HN 0.772 nan 8.310 nan 0.000 0.651 171 Y N -0.872 119.383 120.300 -0.075 0.000 2.854 171 Y HA 0.511 5.060 4.550 -0.001 0.000 0.174 171 Y C 2.022 177.827 175.900 -0.158 0.000 0.895 171 Y CA -0.097 57.933 58.100 -0.117 0.000 1.392 171 Y CB -0.734 37.724 38.460 -0.004 0.000 1.071 171 Y HN 0.193 nan 8.280 nan 0.000 0.446 172 W N 0.455 121.886 121.300 0.219 0.000 3.197 172 W HA 0.348 5.007 4.660 -0.001 0.000 0.274 172 W C 1.234 177.810 176.519 0.095 0.000 1.297 172 W CA 0.837 58.267 57.345 0.142 0.000 1.662 172 W CB -0.162 29.398 29.460 0.166 0.000 1.106 172 W HN 0.645 nan 8.180 nan 0.000 0.663 173 G N 1.183 110.140 108.800 0.261 0.000 2.574 173 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.282 173 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.282 173 G C 1.071 176.063 174.900 0.154 0.000 1.257 173 G CA 0.947 46.140 45.100 0.155 0.000 0.956 173 G HN 0.428 nan 8.290 nan 0.000 0.560 174 S N -1.075 114.699 115.700 0.124 0.000 2.603 174 S HA 0.058 4.528 4.470 -0.001 0.000 0.229 174 S C 2.031 176.714 174.600 0.139 0.000 0.972 174 S CA 1.921 60.191 58.200 0.116 0.000 0.935 174 S CB -0.257 62.992 63.200 0.083 0.000 0.769 174 S HN 0.967 nan 8.310 nan 0.000 0.536 175 T N 1.961 116.630 114.554 0.191 0.000 2.788 175 T HA 0.044 4.394 4.350 -0.001 0.000 0.268 175 T C 0.754 175.542 174.700 0.146 0.000 1.044 175 T CA 0.841 63.046 62.100 0.175 0.000 1.139 175 T CB -0.267 68.806 68.868 0.342 0.000 0.867 175 T HN 0.292 nan 8.240 nan 0.000 0.454 176 V N 2.627 122.656 119.914 0.191 0.000 2.546 176 V HA 0.290 4.410 4.120 -0.001 0.000 0.284 176 V C 0.154 176.389 176.094 0.236 0.000 1.050 176 V CA -0.535 61.860 62.300 0.157 0.000 0.981 176 V CB 1.363 33.264 31.823 0.130 0.000 0.990 176 V HN 0.178 nan 8.190 nan 0.000 0.474 177 K N 2.837 123.341 120.400 0.174 0.000 2.238 177 K HA 0.353 4.672 4.320 -0.001 0.000 0.239 177 K C 0.695 177.284 176.600 -0.017 0.000 0.987 177 K CA -0.908 55.447 56.287 0.113 0.000 0.857 177 K CB 0.895 33.396 32.500 0.002 0.000 1.154 177 K HN 0.466 nan 8.250 nan 0.000 0.439 178 N N 0.415 118.916 118.700 -0.333 0.000 2.520 178 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 178 N C 0.754 176.109 175.510 -0.257 0.000 1.068 178 N CA 1.006 53.713 53.050 -0.572 0.000 0.911 178 N CB 0.119 38.176 38.487 -0.717 0.000 0.961 178 N HN 0.516 nan 8.380 nan 0.000 0.446 179 S N -1.270 114.324 115.700 -0.176 0.000 2.701 179 S HA 0.210 4.679 4.470 -0.001 0.000 0.220 179 S C 0.442 175.034 174.600 -0.013 0.000 0.954 179 S CA -0.224 57.902 58.200 -0.123 0.000 0.936 179 S CB -0.292 62.793 63.200 -0.192 0.000 0.777 179 S HN 0.156 nan 8.310 nan 0.000 0.518 180 M N 0.727 120.319 119.600 -0.014 0.000 2.690 180 M HA 0.579 5.059 4.480 -0.001 0.000 0.302 180 M C -1.353 174.972 176.300 0.043 0.000 1.234 180 M CA -0.832 54.482 55.300 0.023 0.000 0.853 180 M CB 2.513 35.111 32.600 -0.003 0.000 1.748 180 M HN -0.141 nan 8.290 nan 0.000 0.469 181 V N 0.674 120.631 119.914 0.072 0.000 2.540 181 V HA 0.458 4.577 4.120 -0.001 0.000 0.302 181 V C -0.962 175.220 176.094 0.146 0.000 1.035 181 V CA -0.742 61.606 62.300 0.080 0.000 0.873 181 V CB 1.871 33.714 31.823 0.034 0.000 0.992 181 V HN 0.969 nan 8.190 nan 0.000 0.428 182 c N 3.805 122.470 118.600 0.107 0.000 2.376 182 c HA 0.965 5.534 4.570 -0.001 0.000 0.335 182 c C 0.443 174.617 174.090 0.140 0.000 1.229 182 c CA -0.546 55.870 56.329 0.145 0.000 1.867 182 c CB 0.636 43.225 42.510 0.131 0.000 2.319 182 c HN 1.046 nan 8.230 nan 0.000 0.515 183 A N 2.318 125.276 122.820 0.230 0.000 2.488 183 A HA 0.904 5.223 4.320 -0.001 0.000 0.298 183 A C 0.072 177.738 177.584 0.137 0.000 1.044 183 A CA 0.508 52.613 52.037 0.113 0.000 0.693 183 A CB 0.885 19.876 19.000 -0.016 0.000 1.272 183 A HN 2.436 nan 8.150 nan 0.000 0.402 184 G N 1.061 109.885 108.800 0.041 0.000 2.545 184 G HA2 0.427 4.386 3.960 -0.001 0.000 0.240 184 G HA3 0.427 4.386 3.960 -0.001 0.000 0.240 184 G C 1.412 176.367 174.900 0.092 0.000 1.172 184 G CA 1.401 46.528 45.100 0.045 0.000 0.949 184 G HN 2.887 nan 8.290 nan 0.000 0.574 185 G N -0.450 108.406 108.800 0.094 0.000 2.137 185 G HA2 0.022 3.981 3.960 -0.001 0.000 0.237 185 G HA3 0.022 3.981 3.960 -0.001 0.000 0.237 185 G C 0.716 175.639 174.900 0.039 0.000 1.002 185 G CA 1.413 46.563 45.100 0.083 0.000 0.702 185 G HN 2.243 nan 8.290 nan 0.000 0.515 186 D N -0.220 120.201 120.400 0.036 0.000 2.340 186 D HA 0.353 4.993 4.640 -0.001 0.000 0.220 186 D C 1.761 178.065 176.300 0.008 0.000 1.039 186 D CA 0.654 54.668 54.000 0.023 0.000 0.866 186 D CB -0.548 40.272 40.800 0.034 0.000 0.913 186 D HN 1.620 nan 8.370 nan 0.000 0.523 187 G N 0.863 109.666 108.800 0.004 0.000 2.132 187 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.228 187 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.228 187 G C 0.092 174.998 174.900 0.010 0.000 1.000 187 G CA -0.159 44.938 45.100 -0.005 0.000 0.693 187 G HN 0.456 nan 8.290 nan 0.000 0.515 188 R N 0.197 120.724 120.500 0.045 0.000 2.465 188 R HA 0.226 4.565 4.340 -0.001 0.000 0.273 188 R C 0.895 177.227 176.300 0.054 0.000 0.952 188 R CA 1.663 57.795 56.100 0.053 0.000 1.103 188 R CB 0.060 30.397 30.300 0.061 0.000 0.861 188 R HN 1.295 nan 8.270 nan 0.000 0.425 189 S N -0.187 115.548 115.700 0.059 0.000 2.656 189 S HA 0.475 4.945 4.470 -0.001 0.000 0.265 189 S C -0.374 174.261 174.600 0.058 0.000 1.110 189 S CA -0.759 57.479 58.200 0.063 0.000 0.821 189 S CB 1.035 64.269 63.200 0.057 0.000 1.099 189 S HN 0.729 nan 8.310 nan 0.000 0.471 190 G N -0.810 108.015 108.800 0.041 0.000 2.547 190 G HA2 0.650 4.610 3.960 -0.001 0.000 0.291 190 G HA3 0.650 4.610 3.960 -0.001 0.000 0.291 190 G C -0.404 174.515 174.900 0.032 0.000 1.211 190 G CA -0.344 44.772 45.100 0.027 0.000 0.950 190 G HN 1.232 nan 8.290 nan 0.000 0.504 191 c N -1.679 116.951 118.600 0.051 0.000 3.320 191 c HA 0.500 5.069 4.570 -0.001 0.000 0.335 191 c C -0.678 173.469 174.090 0.096 0.000 1.430 191 c CA -0.732 55.639 56.329 0.069 0.000 1.271 191 c CB 1.104 43.657 42.510 0.071 0.000 1.609 191 c HN 0.828 nan 8.230 nan 0.000 0.457 192 Q N 0.837 120.700 119.800 0.106 0.000 2.304 192 Q HA 0.381 4.721 4.340 -0.001 0.000 0.315 192 Q C 1.050 177.152 176.000 0.170 0.000 1.075 192 Q CA 2.330 58.213 55.803 0.133 0.000 0.988 192 Q CB 0.051 28.861 28.738 0.121 0.000 1.146 192 Q HN 1.526 nan 8.270 nan 0.000 0.383 193 G N 2.467 111.388 108.800 0.201 0.000 2.232 193 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 193 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 193 G C 0.485 175.590 174.900 0.343 0.000 0.996 193 G CA 0.140 45.418 45.100 0.296 0.000 0.626 193 G HN 0.630 nan 8.290 nan 0.000 0.509 194 D N 0.937 121.467 120.400 0.217 0.000 2.346 194 D HA 0.204 4.843 4.640 -0.001 0.000 0.206 194 D C 1.384 177.758 176.300 0.123 0.000 1.001 194 D CA 0.673 54.777 54.000 0.174 0.000 0.871 194 D CB 0.149 41.010 40.800 0.102 0.000 0.943 194 D HN 0.351 nan 8.370 nan 0.000 0.518 195 S N -0.443 115.323 115.700 0.110 0.000 2.561 195 S HA 0.265 4.735 4.470 -0.001 0.000 0.294 195 S C 1.589 176.179 174.600 -0.017 0.000 1.294 195 S CA 0.897 59.132 58.200 0.059 0.000 1.055 195 S CB 0.874 64.154 63.200 0.134 0.000 0.819 195 S HN 0.479 nan 8.310 nan 0.000 0.503 196 G N 1.909 110.673 108.800 -0.061 0.000 2.267 196 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.257 196 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.257 196 G C 0.477 175.383 174.900 0.010 0.000 0.998 196 G CA 0.127 45.187 45.100 -0.068 0.000 0.620 196 G HN 1.141 nan 8.290 nan 0.000 0.529 197 G N 0.931 109.762 108.800 0.051 0.000 2.653 197 G HA2 0.596 4.556 3.960 -0.001 0.000 0.265 197 G HA3 0.596 4.556 3.960 -0.001 0.000 0.265 197 G C -1.857 173.051 174.900 0.013 0.000 1.237 197 G CA -0.145 44.990 45.100 0.057 0.000 0.946 197 G HN 0.415 nan 8.290 nan 0.000 0.522 198 P HA 0.339 nan 4.420 nan 0.000 0.282 198 P C -1.164 175.891 177.300 -0.408 0.000 1.259 198 P CA -0.588 62.336 63.100 -0.293 0.000 0.826 198 P CB 2.021 33.401 31.700 -0.533 0.000 1.064 199 L N 3.194 124.148 121.223 -0.447 0.000 2.342 199 L HA 0.383 4.723 4.340 -0.001 0.000 0.276 199 L C -0.487 176.160 176.870 -0.372 0.000 0.997 199 L CA -0.437 54.097 54.840 -0.510 0.000 0.838 199 L CB 0.309 41.828 42.059 -0.901 0.000 1.224 199 L HN 0.343 nan 8.230 nan 0.000 0.416 200 H N 4.368 123.372 119.070 -0.109 0.000 2.604 200 H HA 0.393 4.949 4.556 -0.001 0.000 0.306 200 H C -0.789 174.705 175.328 0.277 0.000 1.075 200 H CA -0.477 55.644 56.048 0.122 0.000 1.357 200 H CB 1.100 30.895 29.762 0.055 0.000 1.426 200 H HN 0.587 nan 8.280 nan 0.000 0.470 201 c N 4.223 123.041 118.600 0.363 0.000 2.455 201 c HA 0.196 4.765 4.570 -0.001 0.000 0.320 201 c C 0.384 174.481 174.090 0.011 0.000 1.226 201 c CA -0.949 55.455 56.329 0.124 0.000 1.569 201 c CB 1.174 43.538 42.510 -0.244 0.000 2.200 201 c HN 0.643 nan 8.230 nan 0.000 0.491 202 L N 4.423 125.511 121.223 -0.225 0.000 2.315 202 L HA 0.612 4.951 4.340 -0.001 0.000 0.283 202 L C -0.534 176.198 176.870 -0.230 0.000 1.089 202 L CA 0.695 55.233 54.840 -0.503 0.000 0.833 202 L CB 0.320 42.007 42.059 -0.620 0.000 1.170 202 L HN 0.563 nan 8.230 nan 0.000 0.442 203 V N 5.290 125.114 119.914 -0.150 0.000 2.569 203 V HA 0.368 4.487 4.120 -0.001 0.000 0.301 203 V C 0.197 176.266 176.094 -0.041 0.000 1.044 203 V CA -0.908 61.350 62.300 -0.070 0.000 0.874 203 V CB 1.419 33.240 31.823 -0.003 0.000 1.002 203 V HN 0.867 nan 8.190 nan 0.000 0.424 204 N N 3.452 122.129 118.700 -0.038 0.000 2.735 204 N HA -0.220 4.519 4.740 -0.001 0.000 0.248 204 N C 1.092 176.584 175.510 -0.029 0.000 1.083 204 N CA 0.607 53.644 53.050 -0.023 0.000 0.703 204 N CB -0.744 37.741 38.487 -0.003 0.000 1.005 204 N HN 1.514 nan 8.380 nan 0.000 0.550 205 G N -0.378 108.389 108.800 -0.056 0.000 2.184 205 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.264 205 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.264 205 G C -0.192 174.676 174.900 -0.052 0.000 0.975 205 G CA 0.869 45.936 45.100 -0.055 0.000 0.642 205 G HN 0.638 nan 8.290 nan 0.000 0.536 206 Q N -0.703 119.063 119.800 -0.056 0.000 2.356 206 Q HA 0.622 4.961 4.340 -0.001 0.000 0.270 206 Q C -1.036 174.964 176.000 0.000 0.000 1.058 206 Q CA -1.056 54.752 55.803 0.009 0.000 0.802 206 Q CB 1.319 30.086 28.738 0.047 0.000 1.303 206 Q HN 0.237 nan 8.270 nan 0.000 0.444 207 Y N 0.995 121.372 120.300 0.129 0.000 2.335 207 Y HA 0.538 5.088 4.550 -0.001 0.000 0.331 207 Y C 0.240 176.274 175.900 0.223 0.000 1.094 207 Y CA 0.169 58.395 58.100 0.210 0.000 1.253 207 Y CB 1.668 40.298 38.460 0.284 0.000 1.203 207 Y HN 0.663 nan 8.280 nan 0.000 0.508 208 A N 2.353 125.413 122.820 0.401 0.000 2.454 208 A HA 0.707 5.026 4.320 -0.001 0.000 0.302 208 A C -1.440 176.352 177.584 0.347 0.000 1.079 208 A CA -0.805 51.422 52.037 0.315 0.000 0.731 208 A CB 1.064 20.203 19.000 0.232 0.000 1.299 208 A HN 0.463 nan 8.150 nan 0.000 0.413 209 V N 3.486 123.506 119.914 0.177 0.000 2.356 209 V HA 0.144 4.263 4.120 -0.001 0.000 0.258 209 V C 0.852 176.941 176.094 -0.009 0.000 1.065 209 V CA 0.080 62.420 62.300 0.067 0.000 0.935 209 V CB -0.496 31.334 31.823 0.012 0.000 1.061 209 V HN 1.002 nan 8.190 nan 0.000 0.484 210 H N 3.111 122.144 119.070 -0.061 0.000 2.562 210 H HA 0.257 4.812 4.556 -0.001 0.000 0.267 210 H C 1.081 176.355 175.328 -0.091 0.000 0.959 210 H CA 0.718 56.727 56.048 -0.065 0.000 1.204 210 H CB 1.320 31.034 29.762 -0.080 0.000 1.430 210 H HN 0.691 nan 8.280 nan 0.000 0.545 211 G N 0.280 109.045 108.800 -0.058 0.000 2.660 211 G HA2 0.441 4.401 3.960 -0.001 0.000 0.294 211 G HA3 0.441 4.401 3.960 -0.001 0.000 0.294 211 G C -1.450 173.473 174.900 0.039 0.000 1.369 211 G CA -0.371 44.706 45.100 -0.038 0.000 0.912 211 G HN -0.018 nan 8.290 nan 0.000 0.479 212 V N 1.213 121.211 119.914 0.140 0.000 2.350 212 V HA 0.334 4.453 4.120 -0.001 0.000 0.285 212 V C 0.420 176.622 176.094 0.179 0.000 1.014 212 V CA -0.663 61.699 62.300 0.104 0.000 0.831 212 V CB 1.303 33.121 31.823 -0.007 0.000 1.000 212 V HN 0.827 nan 8.190 nan 0.000 0.433 213 T N 3.574 118.254 114.554 0.210 0.000 2.822 213 T HA 0.029 4.379 4.350 -0.001 0.000 0.288 213 T C 1.031 175.663 174.700 -0.113 0.000 0.991 213 T CA 0.974 63.029 62.100 -0.074 0.000 1.176 213 T CB 0.842 69.689 68.868 -0.035 0.000 0.951 213 T HN 0.826 nan 8.240 nan 0.000 0.526 214 S N 2.535 118.085 115.700 -0.251 0.000 3.066 214 S HA 0.490 4.959 4.470 -0.001 0.000 0.235 214 S C -0.074 174.575 174.600 0.082 0.000 0.995 214 S CA -0.374 57.828 58.200 0.004 0.000 0.835 214 S CB 0.210 63.422 63.200 0.019 0.000 0.814 214 S HN 0.685 nan 8.310 nan 0.000 0.594 215 F N 0.310 120.133 119.950 -0.212 0.000 2.711 215 F HA 0.762 5.289 4.527 -0.001 0.000 0.313 215 F C -0.173 175.541 175.800 -0.143 0.000 1.141 215 F CA -0.601 57.295 58.000 -0.174 0.000 0.941 215 F CB 1.262 40.153 39.000 -0.182 0.000 1.349 215 F HN 0.101 nan 8.300 nan 0.000 0.464 216 V N -0.211 119.882 119.914 0.299 0.000 6.588 216 V HA 0.546 4.665 4.120 -0.001 0.000 0.141 216 V C 0.970 177.434 176.094 0.616 0.000 1.365 216 V CA 0.114 62.633 62.300 0.365 0.000 1.050 216 V CB 0.623 32.559 31.823 0.190 0.000 2.186 216 V HN 0.996 nan 8.190 nan 0.000 0.316 217 R N 0.002 120.580 120.500 0.131 0.000 2.279 217 R HA 0.466 4.806 4.340 -0.001 0.000 0.195 217 R C 1.840 178.163 176.300 0.037 0.000 0.905 217 R CA 0.401 56.545 56.100 0.074 0.000 1.044 217 R CB -0.198 30.132 30.300 0.050 0.000 1.056 217 R HN 0.544 nan 8.270 nan 0.000 0.535 218 L N 0.979 122.210 121.223 0.013 0.000 2.313 218 L HA 0.239 4.579 4.340 -0.001 0.000 0.214 218 L C 0.773 177.646 176.870 0.006 0.000 1.119 218 L CA 0.790 55.625 54.840 -0.008 0.000 0.809 218 L CB -0.053 41.978 42.059 -0.046 0.000 0.933 218 L HN 0.540 nan 8.230 nan 0.000 0.449 219 G N -2.654 106.163 108.800 0.028 0.000 2.352 219 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.302 219 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.302 219 G C -0.666 174.268 174.900 0.057 0.000 1.370 219 G CA -0.587 44.535 45.100 0.037 0.000 0.918 219 G HN -0.211 nan 8.290 nan 0.000 0.610 220 c N 0.275 118.909 118.600 0.057 0.000 2.477 220 c HA 0.503 5.072 4.570 -0.001 0.000 0.321 220 c C 0.669 174.793 174.090 0.058 0.000 1.369 220 c CA 0.651 57.020 56.329 0.066 0.000 1.607 220 c CB -2.551 39.995 42.510 0.059 0.000 1.632 220 c HN 1.091 nan 8.230 nan 0.000 0.597 221 V N -0.735 119.175 119.914 -0.007 0.000 2.402 221 V HA -0.019 4.101 4.120 -0.001 0.000 0.262 221 V C -0.012 176.033 176.094 -0.082 0.000 1.828 221 V CA -0.645 61.623 62.300 -0.053 0.000 0.730 221 V CB -0.433 31.340 31.823 -0.083 0.000 1.288 221 V HN 0.283 nan 8.190 nan 0.000 0.484 222 T N 6.210 120.707 114.554 -0.095 0.000 2.908 222 T HA 0.292 4.642 4.350 -0.001 0.000 0.301 222 T C 1.015 175.581 174.700 -0.224 0.000 1.019 222 T CA 0.856 62.884 62.100 -0.121 0.000 1.152 222 T CB 0.087 68.889 68.868 -0.111 0.000 0.966 222 T HN 0.849 nan 8.240 nan 0.000 0.540 223 R N 0.428 120.769 120.500 -0.265 0.000 3.951 223 R HA -0.129 4.211 4.340 -0.001 0.000 0.352 223 R C -0.415 175.625 176.300 -0.434 0.000 1.178 223 R CA 0.680 56.447 56.100 -0.554 0.000 0.949 223 R CB -0.821 28.974 30.300 -0.842 0.000 1.452 223 R HN 0.429 nan 8.270 nan 0.000 0.540 224 K N 0.331 120.576 120.400 -0.259 0.000 2.954 224 K HA 0.249 4.568 4.320 -0.001 0.000 0.171 224 K C -2.387 174.295 176.600 0.136 0.000 1.079 224 K CA -1.597 54.471 56.287 -0.366 0.000 0.908 224 K CB 1.520 33.732 32.500 -0.480 0.000 1.142 224 K HN 0.081 nan 8.250 nan 0.000 0.613 225 P HA -0.033 nan 4.420 nan 0.000 0.269 225 P C -0.135 177.377 177.300 0.353 0.000 1.217 225 P CA 0.077 63.376 63.100 0.331 0.000 0.783 225 P CB 0.474 32.367 31.700 0.322 0.000 0.898 226 T N 0.976 115.622 114.554 0.153 0.000 2.930 226 T HA 0.188 4.537 4.350 -0.001 0.000 0.306 226 T C 0.293 174.795 174.700 -0.329 0.000 1.045 226 T CA -0.076 61.957 62.100 -0.111 0.000 1.134 226 T CB 0.084 68.840 68.868 -0.188 0.000 0.961 226 T HN 0.117 nan 8.240 nan 0.000 0.545 227 V N 4.231 123.669 119.914 -0.793 0.000 2.435 227 V HA 0.582 4.702 4.120 -0.001 0.000 0.290 227 V C -0.541 174.983 176.094 -0.950 0.000 1.030 227 V CA -0.742 61.006 62.300 -0.921 0.000 0.881 227 V CB 0.818 31.576 31.823 -1.775 0.000 0.983 227 V HN 0.746 nan 8.190 nan 0.000 0.445 228 F N 0.581 120.335 119.950 -0.328 0.000 2.561 228 F HA 0.516 5.043 4.527 -0.001 0.000 0.321 228 F C 0.728 176.447 175.800 -0.136 0.000 1.065 228 F CA -0.871 57.014 58.000 -0.192 0.000 0.934 228 F CB 1.800 40.725 39.000 -0.125 0.000 1.215 228 F HN 0.293 nan 8.300 nan 0.000 0.471 229 T N 1.484 116.088 114.554 0.084 0.000 2.870 229 T HA 0.141 4.490 4.350 -0.001 0.000 0.300 229 T C 0.119 174.874 174.700 0.092 0.000 0.989 229 T CA -0.390 61.729 62.100 0.033 0.000 1.139 229 T CB 0.328 69.134 68.868 -0.103 0.000 0.920 229 T HN 0.451 nan 8.240 nan 0.000 0.537 230 R N 3.673 124.254 120.500 0.135 0.000 2.291 230 R HA 0.194 4.533 4.340 -0.001 0.000 0.333 230 R C 1.040 177.460 176.300 0.200 0.000 1.082 230 R CA -0.254 55.924 56.100 0.130 0.000 0.948 230 R CB -0.146 30.203 30.300 0.081 0.000 1.009 230 R HN 0.522 nan 8.270 nan 0.000 0.460 231 V N 3.051 123.037 119.914 0.120 0.000 2.324 231 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 231 V C 2.153 178.326 176.094 0.132 0.000 1.060 231 V CA 2.361 64.737 62.300 0.127 0.000 1.042 231 V CB -0.484 31.349 31.823 0.017 0.000 0.650 231 V HN 0.945 nan 8.190 nan 0.000 0.450 232 S N 0.673 116.393 115.700 0.033 0.000 2.500 232 S HA -0.003 4.466 4.470 -0.001 0.000 0.239 232 S C 1.757 176.356 174.600 -0.002 0.000 0.989 232 S CA 1.022 59.220 58.200 -0.003 0.000 0.951 232 S CB -0.304 62.873 63.200 -0.038 0.000 0.759 232 S HN 0.597 nan 8.310 nan 0.000 0.523 233 A N -0.254 122.564 122.820 -0.002 0.000 2.218 233 A HA 0.389 4.709 4.320 -0.001 0.000 0.209 233 A C 0.922 178.266 177.584 -0.400 0.000 1.168 233 A CA 0.054 51.959 52.037 -0.219 0.000 0.804 233 A CB -0.341 18.454 19.000 -0.342 0.000 0.834 233 A HN 0.627 nan 8.150 nan 0.000 0.482 234 Y N -1.076 119.264 120.300 0.067 0.000 2.641 234 Y HA 0.260 4.809 4.550 -0.001 0.000 0.248 234 Y C 1.494 177.513 175.900 0.199 0.000 1.170 234 Y CA -0.930 57.277 58.100 0.179 0.000 1.201 234 Y CB 0.282 38.875 38.460 0.222 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N -0.532 120.148 120.570 0.183 0.000 2.208 235 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 235 I C 2.121 178.288 176.117 0.083 0.000 1.097 235 I CA 1.406 62.769 61.300 0.105 0.000 1.363 235 I CB -1.193 36.829 38.000 0.037 0.000 1.051 235 I HN 0.145 nan 8.210 nan 0.000 0.413 236 S N -0.255 115.499 115.700 0.089 0.000 2.356 236 S HA -0.231 4.239 4.470 -0.001 0.000 0.223 236 S C 1.693 176.343 174.600 0.083 0.000 1.032 236 S CA 1.369 59.605 58.200 0.060 0.000 1.005 236 S CB -0.489 62.745 63.200 0.057 0.000 0.867 236 S HN 0.604 nan 8.310 nan 0.000 0.449 237 W N 2.380 123.695 121.300 0.026 0.000 2.335 237 W HA -0.114 4.545 4.660 -0.001 0.000 0.311 237 W C 1.710 178.215 176.519 -0.023 0.000 1.213 237 W CA 1.170 58.532 57.345 0.028 0.000 1.274 237 W CB -0.623 28.942 29.460 0.174 0.000 1.148 237 W HN 0.201 nan 8.180 nan 0.000 0.498 238 I N 1.064 121.606 120.570 -0.046 0.000 2.163 238 I HA -0.422 3.747 4.170 -0.001 0.000 0.243 238 I C 2.219 178.079 176.117 -0.429 0.000 1.085 238 I CA 1.794 62.892 61.300 -0.337 0.000 1.347 238 I CB -0.869 37.099 38.000 -0.053 0.000 1.044 238 I HN 0.069 nan 8.210 nan 0.000 0.408 239 N N 0.988 119.537 118.700 -0.251 0.000 2.166 239 N HA -0.159 4.581 4.740 -0.001 0.000 0.186 239 N C 1.506 176.845 175.510 -0.285 0.000 1.019 239 N CA 1.380 54.284 53.050 -0.243 0.000 0.856 239 N CB -0.688 37.717 38.487 -0.136 0.000 0.993 239 N HN 0.506 nan 8.380 nan 0.000 0.426 240 N N 0.171 118.700 118.700 -0.285 0.000 2.120 240 N HA -0.089 4.651 4.740 -0.001 0.000 0.188 240 N C 1.719 177.011 175.510 -0.364 0.000 1.024 240 N CA 0.808 53.698 53.050 -0.267 0.000 0.852 240 N CB 0.127 38.486 38.487 -0.213 0.000 1.003 240 N HN -0.038 nan 8.380 nan 0.000 0.424 241 V N 1.668 121.225 119.914 -0.594 0.000 2.307 241 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 241 V C 2.107 177.846 176.094 -0.593 0.000 1.045 241 V CA 1.419 63.342 62.300 -0.628 0.000 1.024 241 V CB -0.424 30.823 31.823 -0.960 0.000 0.651 241 V HN 0.296 nan 8.190 nan 0.000 0.449 242 I N 0.573 120.671 120.570 -0.786 0.000 2.226 242 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 242 I C 2.604 178.529 176.117 -0.321 0.000 1.100 242 I CA 1.526 62.325 61.300 -0.834 0.000 1.374 242 I CB -0.559 36.919 38.000 -0.870 0.000 1.057 242 I HN 0.295 nan 8.210 nan 0.000 0.413 243 A N 0.399 123.066 122.820 -0.255 0.000 2.015 243 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 243 A C 2.288 179.825 177.584 -0.077 0.000 1.163 243 A CA 1.808 53.767 52.037 -0.130 0.000 0.646 243 A CB -0.495 18.431 19.000 -0.123 0.000 0.806 243 A HN 0.524 nan 8.150 nan 0.000 0.448 244 S N -1.178 114.465 115.700 -0.095 0.000 2.540 244 S HA 0.212 4.682 4.470 -0.001 0.000 0.218 244 S C 0.424 175.034 174.600 0.018 0.000 0.977 244 S CA -0.575 57.599 58.200 -0.042 0.000 0.918 244 S CB -0.052 63.110 63.200 -0.063 0.000 0.806 244 S HN 0.459 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.724 38.487 0.395 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667