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 2bd8_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP 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 0.000 176.124 176.094 0.050 0.000 1.182 16 V CA 0.000 62.328 62.300 0.047 0.000 1.235 16 V CB 0.000 31.837 31.823 0.024 0.000 1.184 17 V N 2.985 122.932 119.914 0.055 0.000 2.509 17 V HA 0.723 4.842 4.120 -0.001 0.000 0.284 17 V C 1.303 177.431 176.094 0.055 0.000 1.047 17 V CA 0.757 63.088 62.300 0.052 0.000 0.952 17 V CB 1.291 33.144 31.823 0.050 0.000 0.988 17 V HN 1.649 nan 8.190 nan 0.000 0.469 18 G N 3.454 112.285 108.800 0.053 0.000 2.249 18 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.273 18 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.273 18 G C 0.480 175.424 174.900 0.073 0.000 1.036 18 G CA 0.183 45.318 45.100 0.058 0.000 0.824 18 G HN 1.332 nan 8.290 nan 0.000 0.504 19 G N -1.082 107.758 108.800 0.067 0.000 2.557 19 G HA2 0.848 4.807 3.960 -0.001 0.000 0.292 19 G HA3 0.848 4.807 3.960 -0.001 0.000 0.292 19 G C 0.274 175.218 174.900 0.075 0.000 1.237 19 G CA 0.489 45.636 45.100 0.079 0.000 0.978 19 G HN 1.305 nan 8.290 nan 0.000 0.498 20 T N -2.410 112.195 114.554 0.085 0.000 2.908 20 T HA 0.533 4.883 4.350 -0.001 0.000 0.290 20 T C -0.329 174.407 174.700 0.060 0.000 1.034 20 T CA -0.741 61.402 62.100 0.072 0.000 1.010 20 T CB 2.275 71.194 68.868 0.085 0.000 1.068 20 T HN 0.554 nan 8.240 nan 0.000 0.481 21 E N 0.799 121.031 120.200 0.054 0.000 2.376 21 E HA 0.423 4.772 4.350 -0.001 0.000 0.266 21 E C 0.214 176.870 176.600 0.093 0.000 1.009 21 E CA -0.620 55.816 56.400 0.061 0.000 0.902 21 E CB 0.464 30.209 29.700 0.075 0.000 0.972 21 E HN 0.856 nan 8.360 nan 0.000 0.439 22 A N 3.581 126.478 122.820 0.129 0.000 2.407 22 A HA 0.063 4.382 4.320 -0.001 0.000 0.248 22 A C 0.089 177.757 177.584 0.141 0.000 1.082 22 A CA -0.325 51.815 52.037 0.171 0.000 0.785 22 A CB 1.110 20.277 19.000 0.279 0.000 1.020 22 A HN 0.634 nan 8.150 nan 0.000 0.489 23 Q N 0.935 120.723 119.800 -0.019 0.000 2.392 23 Q HA 0.099 4.438 4.340 -0.001 0.000 0.262 23 Q C 1.428 177.317 176.000 -0.185 0.000 1.003 23 Q CA 0.575 56.311 55.803 -0.112 0.000 0.888 23 Q CB 0.694 29.328 28.738 -0.173 0.000 1.260 23 Q HN 0.824 nan 8.270 nan 0.000 0.435 24 R N 1.258 121.565 120.500 -0.321 0.000 2.127 24 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 24 R C 1.112 177.385 176.300 -0.046 0.000 1.134 24 R CA 1.942 57.823 56.100 -0.366 0.000 0.975 24 R CB 0.012 30.159 30.300 -0.255 0.000 0.865 24 R HN 0.843 nan 8.270 nan 0.000 0.447 25 N N -1.129 117.503 118.700 -0.113 0.000 2.238 25 N HA 0.035 4.775 4.740 -0.001 0.000 0.222 25 N C 0.488 175.812 175.510 -0.310 0.000 1.133 25 N CA -0.019 52.921 53.050 -0.183 0.000 0.854 25 N CB 0.685 39.005 38.487 -0.279 0.000 1.041 25 N HN -0.098 nan 8.380 nan 0.000 0.510 26 S N -0.313 115.129 115.700 -0.429 0.000 2.371 26 S HA 0.032 4.501 4.470 -0.001 0.000 0.224 26 S C -0.254 173.731 174.600 -1.025 0.000 1.029 26 S CA 0.732 58.386 58.200 -0.909 0.000 0.978 26 S CB -0.153 62.287 63.200 -1.267 0.000 0.833 26 S HN 0.626 nan 8.310 nan 0.000 0.466 27 W N 1.658 122.842 121.300 -0.193 0.000 1.890 27 W HA 0.375 5.034 4.660 -0.001 0.000 0.293 27 W C -2.306 174.190 176.519 -0.038 0.000 0.895 27 W CA -1.477 55.747 57.345 -0.202 0.000 1.968 27 W CB 0.578 29.881 29.460 -0.262 0.000 2.198 27 W HN 0.096 nan 8.180 nan 0.000 0.401 28 P HA -0.113 nan 4.420 nan 0.000 0.242 28 P C 1.272 178.669 177.300 0.162 0.000 1.197 28 P CA 1.200 64.373 63.100 0.121 0.000 0.765 28 P CB 0.270 31.985 31.700 0.024 0.000 0.936 29 S N -2.170 113.656 115.700 0.209 0.000 2.535 29 S HA 0.043 4.512 4.470 -0.001 0.000 0.214 29 S C 1.026 175.758 174.600 0.220 0.000 0.980 29 S CA -0.347 57.972 58.200 0.199 0.000 0.907 29 S CB -0.599 62.724 63.200 0.205 0.000 0.790 29 S HN 0.049 nan 8.310 nan 0.000 0.510 30 Q N 1.995 121.954 119.800 0.264 0.000 2.311 30 Q HA 0.467 4.806 4.340 -0.001 0.000 0.272 30 Q C -0.397 175.784 176.000 0.302 0.000 1.012 30 Q CA -0.237 55.720 55.803 0.257 0.000 0.891 30 Q CB 0.316 29.177 28.738 0.205 0.000 1.201 30 Q HN 0.611 nan 8.270 nan 0.000 0.391 31 I N -0.121 120.632 120.570 0.305 0.000 2.957 31 I HA 0.656 4.826 4.170 -0.001 0.000 0.310 31 I C -0.738 175.619 176.117 0.400 0.000 1.063 31 I CA -0.775 60.702 61.300 0.295 0.000 1.033 31 I CB 2.370 40.459 38.000 0.149 0.000 1.230 31 I HN 0.451 nan 8.210 nan 0.000 0.447 32 S N 3.612 119.434 115.700 0.203 0.000 2.429 32 S HA 0.661 5.130 4.470 -0.001 0.000 0.302 32 S C -0.813 173.804 174.600 0.028 0.000 1.115 32 S CA -0.551 57.713 58.200 0.107 0.000 1.095 32 S CB 0.407 63.440 63.200 -0.278 0.000 0.987 32 S HN 0.714 nan 8.310 nan 0.000 0.474 33 L N 5.835 127.056 121.223 -0.003 0.000 2.264 33 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 33 L C -0.440 176.396 176.870 -0.057 0.000 1.044 33 L CA 0.452 55.274 54.840 -0.030 0.000 0.807 33 L CB 1.067 43.113 42.059 -0.021 0.000 1.192 33 L HN 0.745 nan 8.230 nan 0.000 0.425 34 Q N 4.038 123.857 119.800 0.031 0.000 2.413 34 Q HA 0.478 4.818 4.340 -0.001 0.000 0.276 34 Q C -1.566 174.640 176.000 0.343 0.000 1.099 34 Q CA -0.727 55.146 55.803 0.118 0.000 0.814 34 Q CB 2.633 31.425 28.738 0.089 0.000 1.379 34 Q HN 0.690 nan 8.270 nan 0.000 0.436 35 Y N -2.289 118.186 120.300 0.292 0.000 2.805 35 Y HA 0.431 4.980 4.550 -0.002 0.000 0.321 35 Y C 1.070 177.049 175.900 0.132 0.000 1.203 35 Y CA -0.744 57.514 58.100 0.263 0.000 1.165 35 Y CB 0.238 38.757 38.460 0.099 0.000 1.371 35 Y HN 0.628 nan 8.280 nan 0.000 0.564 36 S N -0.499 115.105 115.700 -0.160 0.000 2.574 36 S HA -0.061 4.409 4.470 -0.001 0.000 0.261 36 S C 0.378 174.859 174.600 -0.198 0.000 0.973 36 S CA 0.551 58.654 58.200 -0.161 0.000 0.964 36 S CB -1.862 61.281 63.200 -0.094 0.000 0.744 36 S HN 0.888 nan 8.310 nan 0.000 0.536 37 S N -1.090 114.451 115.700 -0.264 0.000 2.811 37 S HA 0.801 5.270 4.470 -0.001 0.000 0.311 37 S C -1.403 172.937 174.600 -0.433 0.000 1.152 37 S CA -1.268 56.794 58.200 -0.231 0.000 0.864 37 S CB 0.457 63.591 63.200 -0.110 0.000 1.226 37 S HN 0.459 nan 8.310 nan 0.000 0.541 38 W N -0.092 121.119 121.300 -0.150 0.000 2.785 38 W HA 0.742 5.403 4.660 0.001 0.000 0.333 38 W C -0.359 176.008 176.519 -0.254 0.000 1.062 38 W CA -0.588 56.638 57.345 -0.198 0.000 1.233 38 W CB 2.261 31.642 29.460 -0.131 0.000 1.413 38 W HN 0.976 nan 8.180 nan 0.000 0.489 39 A N 2.014 124.702 122.820 -0.220 0.000 2.343 39 A HA 0.451 4.770 4.320 -0.001 0.000 0.316 39 A C -1.287 176.198 177.584 -0.165 0.000 1.104 39 A CA -0.805 51.060 52.037 -0.287 0.000 0.768 39 A CB 0.427 19.080 19.000 -0.579 0.000 1.213 39 A HN 0.767 nan 8.150 nan 0.000 0.456 40 H N 1.367 120.382 119.070 -0.091 0.000 2.964 40 H HA 0.304 4.859 4.556 -0.001 0.000 0.328 40 H C 0.969 176.358 175.328 0.101 0.000 1.030 40 H CA 1.734 57.767 56.048 -0.024 0.000 1.445 40 H CB 1.060 30.769 29.762 -0.088 0.000 1.449 40 H HN 0.583 nan 8.280 nan 0.000 0.581 41 T N 2.950 117.303 114.554 -0.336 0.000 2.989 41 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 41 T C -0.318 174.233 174.700 -0.247 0.000 0.981 41 T CA 0.502 62.551 62.100 -0.085 0.000 0.980 41 T CB 0.179 69.176 68.868 0.215 0.000 1.133 41 T HN 0.611 nan 8.240 nan 0.000 0.489 42 c N -0.036 118.266 118.600 -0.497 0.000 3.318 42 c HA 0.785 5.355 4.570 -0.001 0.000 0.322 42 c C 0.803 174.872 174.090 -0.034 0.000 1.398 42 c CA -0.977 55.259 56.329 -0.156 0.000 1.339 42 c CB 1.228 43.679 42.510 -0.098 0.000 1.668 42 c HN 0.560 nan 8.230 nan 0.000 0.462 43 G N -0.206 108.692 108.800 0.163 0.000 2.537 43 G HA2 0.784 4.743 3.960 -0.001 0.000 0.297 43 G HA3 0.784 4.743 3.960 -0.001 0.000 0.297 43 G C -0.233 174.745 174.900 0.129 0.000 1.310 43 G CA 0.230 45.485 45.100 0.258 0.000 1.027 43 G HN 1.443 nan 8.290 nan 0.000 0.505 44 G N -2.489 106.399 108.800 0.148 0.000 2.506 44 G HA2 0.530 4.489 3.960 -0.001 0.000 0.292 44 G HA3 0.530 4.489 3.960 -0.001 0.000 0.292 44 G C -1.420 173.550 174.900 0.116 0.000 1.425 44 G CA -0.373 44.786 45.100 0.098 0.000 0.788 44 G HN 0.689 nan 8.290 nan 0.000 0.490 45 T N 0.679 115.292 114.554 0.098 0.000 2.841 45 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 45 T C -0.602 174.167 174.700 0.116 0.000 0.991 45 T CA -0.372 61.794 62.100 0.109 0.000 0.966 45 T CB 1.663 70.577 68.868 0.078 0.000 0.962 45 T HN 0.556 nan 8.240 nan 0.000 0.438 46 L N 5.554 126.852 121.223 0.125 0.000 2.433 46 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 46 L C 0.923 177.864 176.870 0.118 0.000 1.128 46 L CA 0.276 55.187 54.840 0.119 0.000 0.875 46 L CB -0.129 41.995 42.059 0.108 0.000 1.171 46 L HN 0.782 nan 8.230 nan 0.000 0.463 47 I N 0.975 121.624 120.570 0.131 0.000 4.139 47 I HA 0.370 4.540 4.170 -0.001 0.000 0.320 47 I C 0.571 176.755 176.117 0.111 0.000 1.290 47 I CA -0.148 61.217 61.300 0.107 0.000 1.253 47 I CB 0.012 38.059 38.000 0.079 0.000 1.122 47 I HN 0.403 nan 8.210 nan 0.000 0.421 48 R N 1.000 121.603 120.500 0.172 0.000 2.869 48 R HA 0.404 4.743 4.340 -0.001 0.000 0.263 48 R C 0.190 176.577 176.300 0.145 0.000 1.066 48 R CA -0.634 55.569 56.100 0.172 0.000 0.960 48 R CB 0.791 31.262 30.300 0.285 0.000 1.221 48 R HN 0.065 nan 8.270 nan 0.000 0.474 49 Q N 0.854 120.717 119.800 0.105 0.000 2.291 49 Q HA -0.117 4.222 4.340 -0.001 0.000 0.206 49 Q C 0.615 176.632 176.000 0.028 0.000 0.976 49 Q CA 1.502 57.340 55.803 0.059 0.000 0.875 49 Q CB 0.118 28.880 28.738 0.039 0.000 0.927 49 Q HN 0.426 nan 8.270 nan 0.000 0.450 50 N N -1.746 116.973 118.700 0.031 0.000 2.291 50 N HA 0.033 4.773 4.740 -0.001 0.000 0.244 50 N C -1.336 174.001 175.510 -0.288 0.000 1.216 50 N CA -0.155 52.817 53.050 -0.129 0.000 0.879 50 N CB 0.048 38.417 38.487 -0.197 0.000 1.167 50 N HN 0.043 nan 8.380 nan 0.000 0.515 51 W N 0.078 121.374 121.300 -0.007 0.000 3.022 51 W HA 0.643 5.303 4.660 -0.001 0.000 0.335 51 W C -0.921 175.600 176.519 0.003 0.000 1.133 51 W CA -0.763 56.576 57.345 -0.010 0.000 1.219 51 W CB 2.004 31.450 29.460 -0.024 0.000 1.409 51 W HN -0.321 nan 8.180 nan 0.000 0.507 52 V N 4.267 124.346 119.914 0.275 0.000 2.604 52 V HA 0.456 4.575 4.120 -0.001 0.000 0.305 52 V C -0.309 175.896 176.094 0.185 0.000 1.043 52 V CA -1.159 61.248 62.300 0.178 0.000 0.888 52 V CB 1.857 33.743 31.823 0.105 0.000 0.995 52 V HN 0.609 nan 8.190 nan 0.000 0.429 53 M N 4.219 123.900 119.600 0.136 0.000 2.238 53 M HA 0.642 5.122 4.480 -0.001 0.000 0.350 53 M C -0.384 175.957 176.300 0.068 0.000 1.138 53 M CA 0.417 55.784 55.300 0.112 0.000 1.040 53 M CB 1.495 34.151 32.600 0.093 0.000 1.639 53 M HN 0.827 nan 8.290 nan 0.000 0.451 54 T N 2.682 117.257 114.554 0.035 0.000 2.647 54 T HA 0.813 5.163 4.350 -0.001 0.000 0.295 54 T C -1.495 173.139 174.700 -0.109 0.000 1.126 54 T CA -0.449 61.635 62.100 -0.027 0.000 1.040 54 T CB 1.432 70.282 68.868 -0.030 0.000 1.472 54 T HN 0.824 nan 8.240 nan 0.000 0.500 55 A N 0.499 123.190 122.820 -0.214 0.000 2.327 55 A HA 0.728 5.047 4.320 -0.001 0.000 0.283 55 A C 1.497 178.802 177.584 -0.466 0.000 1.127 55 A CA 0.237 52.056 52.037 -0.363 0.000 0.810 55 A CB 0.295 18.993 19.000 -0.504 0.000 1.066 55 A HN 1.183 nan 8.150 nan 0.000 0.492 56 A N 1.082 123.519 122.820 -0.638 0.000 1.940 56 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 56 A C 1.820 178.988 177.584 -0.692 0.000 1.176 56 A CA 1.900 53.457 52.037 -0.799 0.000 0.631 56 A CB -1.098 17.009 19.000 -1.490 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.446 57 H N -1.880 116.765 119.070 -0.708 0.000 2.521 57 H HA -0.075 4.480 4.556 -0.001 0.000 0.286 57 H C 1.773 177.065 175.328 -0.060 0.000 1.034 57 H CA 1.334 57.279 56.048 -0.171 0.000 1.278 57 H CB -0.657 29.134 29.762 0.047 0.000 1.386 57 H HN 0.423 nan 8.280 nan 0.000 0.567 58 c N 1.467 119.803 118.600 -0.441 0.000 2.448 58 c HA 0.001 4.571 4.570 -0.001 0.000 0.280 58 c C 2.275 176.311 174.090 -0.089 0.000 1.398 58 c CA 0.812 56.995 56.329 -0.243 0.000 1.774 58 c CB -0.568 41.776 42.510 -0.277 0.000 1.888 58 c HN 0.691 nan 8.230 nan 0.000 0.519 59 V N -3.461 116.405 119.914 -0.080 0.000 3.070 59 V HA 0.295 4.414 4.120 -0.001 0.000 0.345 59 V C 0.774 176.890 176.094 0.037 0.000 1.403 59 V CA 0.269 62.559 62.300 -0.016 0.000 1.155 59 V CB -0.499 31.316 31.823 -0.013 0.000 1.140 59 V HN 0.151 nan 8.190 nan 0.000 0.505 60 D N 2.349 122.798 120.400 0.082 0.000 2.117 60 D HA 0.012 4.652 4.640 -0.001 0.000 0.198 60 D C 1.606 177.956 176.300 0.082 0.000 0.982 60 D CA 1.825 55.914 54.000 0.149 0.000 0.828 60 D CB 0.053 40.992 40.800 0.232 0.000 0.967 60 D HN 0.720 nan 8.370 nan 0.000 0.464 61 R N 1.368 121.890 120.500 0.036 0.000 2.543 61 R HA 0.118 4.458 4.340 -0.001 0.000 0.277 61 R C 0.461 176.762 176.300 0.001 0.000 1.074 61 R CA -0.139 55.958 56.100 -0.004 0.000 1.076 61 R CB -0.579 29.678 30.300 -0.072 0.000 0.993 61 R HN -0.032 nan 8.270 nan 0.000 0.459 62 E N 1.755 121.957 120.200 0.003 0.000 2.773 62 E HA 0.154 4.503 4.350 -0.001 0.000 0.302 62 E C -0.508 176.096 176.600 0.007 0.000 1.574 62 E CA 0.143 56.551 56.400 0.014 0.000 1.775 62 E CB -0.791 28.918 29.700 0.015 0.000 1.413 62 E HN 0.550 nan 8.360 nan 0.000 0.471 63 L N -0.435 120.791 121.223 0.005 0.000 2.400 63 L HA 0.440 4.780 4.340 -0.001 0.000 0.264 63 L C 0.881 177.798 176.870 0.078 0.000 1.061 63 L CA -0.921 53.934 54.840 0.025 0.000 0.799 63 L CB 1.348 43.398 42.059 -0.016 0.000 1.240 63 L HN 0.032 nan 8.230 nan 0.000 0.461 64 T N 0.316 114.938 114.554 0.113 0.000 2.824 64 T HA 0.642 4.992 4.350 -0.001 0.000 0.277 64 T C -0.373 174.506 174.700 0.299 0.000 0.975 64 T CA -0.545 61.653 62.100 0.163 0.000 0.966 64 T CB 1.189 70.129 68.868 0.119 0.000 1.054 64 T HN 0.724 nan 8.240 nan 0.000 0.533 65 R N -1.586 118.947 120.500 0.054 0.000 2.753 65 R HA 0.595 4.934 4.340 -0.001 0.000 0.272 65 R C -2.423 173.796 176.300 -0.136 0.000 1.034 65 R CA -0.896 55.092 56.100 -0.187 0.000 0.869 65 R CB 0.491 30.389 30.300 -0.671 0.000 1.264 65 R HN 0.379 nan 8.270 nan 0.000 0.481 66 V N 1.859 121.698 119.914 -0.125 0.000 2.483 66 V HA 0.517 4.636 4.120 -0.001 0.000 0.295 66 V C -0.512 175.504 176.094 -0.129 0.000 1.035 66 V CA -0.695 61.552 62.300 -0.087 0.000 0.896 66 V CB 1.908 33.701 31.823 -0.050 0.000 0.986 66 V HN 0.537 nan 8.190 nan 0.000 0.447 67 V N 5.679 125.514 119.914 -0.131 0.000 2.384 67 V HA 0.547 4.666 4.120 -0.001 0.000 0.287 67 V C -0.065 175.946 176.094 -0.137 0.000 1.020 67 V CA -0.573 61.587 62.300 -0.233 0.000 0.850 67 V CB 1.670 33.322 31.823 -0.286 0.000 0.987 67 V HN 0.733 nan 8.190 nan 0.000 0.436 68 V N 1.624 121.445 119.914 -0.156 0.000 2.975 68 V HA 0.995 5.114 4.120 -0.001 0.000 0.318 68 V C 0.991 177.056 176.094 -0.049 0.000 1.077 68 V CA 0.044 62.323 62.300 -0.035 0.000 1.000 68 V CB 1.164 32.981 31.823 -0.011 0.000 1.066 68 V HN 1.544 nan 8.190 nan 0.000 0.452 69 G N 1.002 109.843 108.800 0.068 0.000 2.198 69 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 69 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 69 G C -0.034 174.897 174.900 0.051 0.000 1.025 69 G CA 0.733 45.882 45.100 0.081 0.000 0.769 69 G HN 1.424 nan 8.290 nan 0.000 0.507 70 E N -1.066 119.216 120.200 0.138 0.000 2.277 70 E HA 0.670 5.020 4.350 -0.001 0.000 0.274 70 E C 0.760 177.649 176.600 0.481 0.000 1.022 70 E CA -0.661 55.837 56.400 0.163 0.000 0.853 70 E CB 0.894 30.573 29.700 -0.034 0.000 1.086 70 E HN 0.381 nan 8.360 nan 0.000 0.397 71 H N 2.351 121.599 119.070 0.297 0.000 2.089 71 H HA 0.333 4.888 4.556 -0.001 0.000 0.206 71 H C -0.629 174.969 175.328 0.449 0.000 0.872 71 H CA 0.041 56.316 56.048 0.379 0.000 0.979 71 H CB 0.463 30.326 29.762 0.168 0.000 1.266 71 H HN 0.395 nan 8.280 nan 0.000 0.389 72 N N 1.358 120.152 118.700 0.157 0.000 2.446 72 N HA 0.115 4.855 4.740 -0.001 0.000 0.265 72 N C 0.552 176.055 175.510 -0.012 0.000 0.975 72 N CA -0.098 52.986 53.050 0.058 0.000 0.928 72 N CB 1.143 39.663 38.487 0.056 0.000 1.160 72 N HN 0.389 nan 8.380 nan 0.000 0.495 73 L N 2.426 123.578 121.223 -0.118 0.000 2.265 73 L HA -0.042 4.298 4.340 -0.001 0.000 0.215 73 L C 1.090 177.903 176.870 -0.096 0.000 1.117 73 L CA 0.810 55.509 54.840 -0.236 0.000 0.782 73 L CB -0.044 41.804 42.059 -0.351 0.000 0.914 73 L HN 0.505 nan 8.230 nan 0.000 0.441 74 N N -0.538 118.136 118.700 -0.043 0.000 2.205 74 N HA 0.043 4.782 4.740 -0.001 0.000 0.201 74 N C 0.071 175.582 175.510 0.002 0.000 1.128 74 N CA 0.083 53.124 53.050 -0.016 0.000 0.867 74 N CB 0.752 39.234 38.487 -0.008 0.000 0.996 74 N HN 0.504 nan 8.380 nan 0.000 0.503 75 Q N -0.003 119.803 119.800 0.011 0.000 2.421 75 Q HA 0.329 4.668 4.340 -0.001 0.000 0.280 75 Q C -1.366 174.652 176.000 0.030 0.000 1.085 75 Q CA -0.883 54.933 55.803 0.022 0.000 0.807 75 Q CB 1.382 30.137 28.738 0.027 0.000 1.405 75 Q HN -0.212 nan 8.270 nan 0.000 0.419 76 N N 1.607 120.324 118.700 0.029 0.000 2.452 76 N HA 0.056 4.796 4.740 -0.001 0.000 0.266 76 N C -0.320 175.201 175.510 0.019 0.000 1.175 76 N CA 0.255 53.324 53.050 0.032 0.000 0.945 76 N CB 0.559 39.062 38.487 0.026 0.000 1.063 76 N HN 0.637 nan 8.380 nan 0.000 0.472 77 N N 2.643 121.347 118.700 0.008 0.000 2.325 77 N HA 0.090 4.830 4.740 -0.001 0.000 0.182 77 N C 0.667 176.127 175.510 -0.082 0.000 1.088 77 N CA 0.759 53.794 53.050 -0.024 0.000 0.879 77 N CB 0.231 38.710 38.487 -0.014 0.000 0.983 77 N HN 0.786 nan 8.380 nan 0.000 0.471 78 G N 0.864 109.627 108.800 -0.061 0.000 2.162 78 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 78 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 78 G C 0.775 175.598 174.900 -0.129 0.000 0.976 78 G CA 1.282 46.338 45.100 -0.073 0.000 0.655 78 G HN 0.479 nan 8.290 nan 0.000 0.533 79 T N -2.822 111.623 114.554 -0.181 0.000 3.087 79 T HA 0.460 4.809 4.350 -0.001 0.000 0.283 79 T C 0.351 174.953 174.700 -0.163 0.000 0.956 79 T CA 0.540 62.492 62.100 -0.246 0.000 0.894 79 T CB 0.858 69.372 68.868 -0.591 0.000 1.160 79 T HN 0.313 nan 8.240 nan 0.000 0.532 80 E N 2.010 122.108 120.200 -0.169 0.000 2.366 80 E HA 0.500 4.849 4.350 -0.001 0.000 0.266 80 E C -0.356 176.027 176.600 -0.361 0.000 1.051 80 E CA -0.033 56.173 56.400 -0.323 0.000 0.884 80 E CB 0.636 30.040 29.700 -0.492 0.000 1.006 80 E HN 0.455 nan 8.360 nan 0.000 0.417 81 Q N 1.554 121.093 119.800 -0.434 0.000 2.340 81 Q HA 0.416 4.756 4.340 -0.001 0.000 0.268 81 Q C -1.309 174.392 176.000 -0.499 0.000 1.031 81 Q CA -0.703 54.904 55.803 -0.326 0.000 0.804 81 Q CB 1.587 30.243 28.738 -0.136 0.000 1.286 81 Q HN 0.501 nan 8.270 nan 0.000 0.448 82 Y N 0.569 120.803 120.300 -0.110 0.000 2.335 82 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 82 Y C -0.369 175.435 175.900 -0.160 0.000 0.977 82 Y CA -0.941 57.053 58.100 -0.176 0.000 1.114 82 Y CB 1.788 40.109 38.460 -0.231 0.000 1.182 82 Y HN 0.342 nan 8.280 nan 0.000 0.463 83 V N 2.818 122.699 119.914 -0.054 0.000 2.808 83 V HA 0.774 4.893 4.120 -0.001 0.000 0.308 83 V C 0.032 176.070 176.094 -0.092 0.000 1.099 83 V CA -0.621 61.640 62.300 -0.064 0.000 0.920 83 V CB 1.761 33.546 31.823 -0.064 0.000 1.014 83 V HN 0.918 nan 8.190 nan 0.000 0.425 84 G N 4.243 113.002 108.800 -0.069 0.000 2.614 84 G HA2 0.418 4.378 3.960 -0.001 0.000 0.239 84 G HA3 0.418 4.378 3.960 -0.001 0.000 0.239 84 G C -0.411 174.459 174.900 -0.050 0.000 1.240 84 G CA -0.201 44.872 45.100 -0.045 0.000 0.842 84 G HN 0.926 nan 8.290 nan 0.000 0.584 85 V N 1.523 121.423 119.914 -0.022 0.000 2.406 85 V HA 0.168 4.288 4.120 -0.001 0.000 0.272 85 V C 1.107 177.179 176.094 -0.037 0.000 1.043 85 V CA -0.120 62.158 62.300 -0.037 0.000 0.915 85 V CB 1.254 33.075 31.823 -0.004 0.000 0.988 85 V HN 0.999 nan 8.190 nan 0.000 0.466 86 Q N 3.907 123.656 119.800 -0.085 0.000 2.349 86 Q HA 0.198 4.538 4.340 -0.001 0.000 0.209 86 Q C 0.676 176.635 176.000 -0.068 0.000 0.920 86 Q CA 0.730 56.485 55.803 -0.080 0.000 0.901 86 Q CB 0.575 29.239 28.738 -0.123 0.000 1.021 86 Q HN 0.679 nan 8.270 nan 0.000 0.519 87 K N 0.309 120.655 120.400 -0.090 0.000 2.525 87 K HA 0.434 4.753 4.320 -0.001 0.000 0.254 87 K C -1.772 174.831 176.600 0.006 0.000 0.934 87 K CA -0.466 55.800 56.287 -0.035 0.000 0.802 87 K CB 1.606 34.078 32.500 -0.047 0.000 1.295 87 K HN 0.035 nan 8.250 nan 0.000 0.433 88 I N 3.770 124.375 120.570 0.059 0.000 2.389 88 I HA 0.310 4.479 4.170 -0.001 0.000 0.288 88 I C -0.806 175.396 176.117 0.142 0.000 0.999 88 I CA -1.145 60.215 61.300 0.099 0.000 1.129 88 I CB 2.032 40.079 38.000 0.078 0.000 1.288 88 I HN 0.204 nan 8.210 nan 0.000 0.444 89 V N 7.381 127.417 119.914 0.203 0.000 2.304 89 V HA 0.303 4.422 4.120 -0.001 0.000 0.278 89 V C 0.158 176.436 176.094 0.306 0.000 1.018 89 V CA -0.627 61.810 62.300 0.228 0.000 0.814 89 V CB 1.488 33.431 31.823 0.199 0.000 1.021 89 V HN 0.397 nan 8.190 nan 0.000 0.440 90 V N 3.715 123.778 119.914 0.250 0.000 2.785 90 V HA 0.273 4.392 4.120 -0.001 0.000 0.300 90 V C 0.641 176.899 176.094 0.273 0.000 1.062 90 V CA -0.701 61.734 62.300 0.224 0.000 1.029 90 V CB 1.318 33.236 31.823 0.159 0.000 1.024 90 V HN 0.815 nan 8.190 nan 0.000 0.477 91 H N 6.619 125.675 119.070 -0.023 0.000 3.034 91 H HA 0.032 4.587 4.556 -0.001 0.000 0.324 91 H C -1.652 173.679 175.328 0.005 0.000 1.015 91 H CA -1.172 54.700 56.048 -0.292 0.000 1.429 91 H CB 1.586 30.985 29.762 -0.606 0.000 1.429 91 H HN 0.363 nan 8.280 nan 0.000 0.585 92 P HA -0.130 nan 4.420 nan 0.000 0.225 92 P C 0.766 178.198 177.300 0.220 0.000 1.148 92 P CA 1.350 64.478 63.100 0.047 0.000 0.779 92 P CB -0.094 31.554 31.700 -0.087 0.000 0.780 93 Y N -2.667 117.732 120.300 0.166 0.000 2.466 93 Y HA 0.053 4.602 4.550 -0.001 0.000 0.272 93 Y C 1.365 177.172 175.900 -0.154 0.000 1.169 93 Y CA -1.082 56.861 58.100 -0.262 0.000 1.285 93 Y CB 0.163 37.946 38.460 -1.129 0.000 1.078 93 Y HN 0.008 nan 8.280 nan 0.000 0.523 94 W N 3.142 124.499 121.300 0.095 0.000 2.223 94 W HA -0.001 4.658 4.660 -0.001 0.000 0.334 94 W C -0.883 175.675 176.519 0.065 0.000 1.334 94 W CA 0.270 57.678 57.345 0.106 0.000 1.246 94 W CB 0.633 30.155 29.460 0.103 0.000 1.184 94 W HN 0.066 nan 8.180 nan 0.000 0.563 95 N N 3.644 121.796 118.700 -0.913 0.000 2.504 95 N HA 0.141 4.881 4.740 -0.001 0.000 0.280 95 N C 0.393 175.059 175.510 -1.406 0.000 1.052 95 N CA -0.328 52.184 53.050 -0.896 0.000 0.887 95 N CB 1.512 39.730 38.487 -0.449 0.000 1.323 95 N HN 0.340 nan 8.380 nan 0.000 0.509 96 T N 1.004 114.894 114.554 -1.106 0.000 2.849 96 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 96 T C 0.464 174.933 174.700 -0.386 0.000 1.066 96 T CA 1.174 62.907 62.100 -0.612 0.000 1.130 96 T CB -0.016 68.802 68.868 -0.085 0.000 0.864 96 T HN 0.487 nan 8.240 nan 0.000 0.481 97 D N 0.584 120.769 120.400 -0.359 0.000 2.363 97 D HA 0.116 4.755 4.640 -0.001 0.000 0.220 97 D C 0.687 176.841 176.300 -0.243 0.000 0.994 97 D CA 0.613 54.474 54.000 -0.231 0.000 0.890 97 D CB 0.129 40.821 40.800 -0.181 0.000 0.906 97 D HN 0.378 nan 8.370 nan 0.000 0.530 98 D N -2.514 117.677 120.400 -0.347 0.000 3.009 98 D HA 0.541 5.181 4.640 -0.001 0.000 0.318 98 D C 0.001 176.132 176.300 -0.282 0.000 1.273 98 D CA 0.294 54.129 54.000 -0.275 0.000 1.001 98 D CB 0.918 41.579 40.800 -0.233 0.000 1.411 98 D HN -0.156 nan 8.370 nan 0.000 0.577 99 A N -1.318 121.487 122.820 -0.026 0.000 3.624 99 A HA 0.296 4.616 4.320 -0.001 0.000 0.225 99 A C 1.497 179.109 177.584 0.047 0.000 0.899 99 A CA 1.340 53.397 52.037 0.032 0.000 1.848 99 A CB -2.251 16.774 19.000 0.043 0.000 0.804 99 A HN 2.026 nan 8.150 nan 0.000 0.720 100 G N -2.538 106.321 108.800 0.098 0.000 2.512 100 G HA2 0.229 4.188 3.960 -0.001 0.000 0.210 100 G HA3 0.229 4.188 3.960 -0.001 0.000 0.210 100 G C 0.420 175.424 174.900 0.173 0.000 1.295 100 G CA 0.639 45.750 45.100 0.018 0.000 0.934 100 G HN 1.927 nan 8.290 nan 0.000 0.554 101 Y N -1.456 118.902 120.300 0.096 0.000 4.490 101 Y HA -0.174 4.375 4.550 -0.001 0.000 0.233 101 Y C 0.862 176.699 175.900 -0.106 0.000 1.101 101 Y CA 1.031 59.060 58.100 -0.118 0.000 2.010 101 Y CB -1.487 36.937 38.460 -0.060 0.000 1.622 101 Y HN 0.720 nan 8.280 nan 0.000 0.675 102 D N 1.872 122.243 120.400 -0.049 0.000 2.551 102 D HA 0.460 5.100 4.640 -0.001 0.000 0.223 102 D C -0.165 175.883 176.300 -0.420 0.000 1.144 102 D CA 0.418 54.196 54.000 -0.369 0.000 1.025 102 D CB -0.283 40.429 40.800 -0.147 0.000 1.085 102 D HN 0.454 nan 8.370 nan 0.000 0.506 103 I N 0.733 121.025 120.570 -0.464 0.000 2.841 103 I HA 0.653 4.822 4.170 -0.001 0.000 0.298 103 I C -1.944 174.048 176.117 -0.208 0.000 1.304 103 I CA -0.561 60.525 61.300 -0.356 0.000 1.019 103 I CB 1.767 39.457 38.000 -0.515 0.000 1.282 103 I HN 0.225 nan 8.210 nan 0.000 0.432 104 A N 7.016 129.830 122.820 -0.010 0.000 2.594 104 A HA 0.790 5.110 4.320 -0.001 0.000 0.295 104 A C -2.127 175.603 177.584 0.243 0.000 1.071 104 A CA -0.552 51.588 52.037 0.172 0.000 0.685 104 A CB 1.721 20.735 19.000 0.023 0.000 1.285 104 A HN 0.615 nan 8.150 nan 0.000 0.405 105 L N 1.549 122.958 121.223 0.310 0.000 2.329 105 L HA 0.591 4.930 4.340 -0.001 0.000 0.279 105 L C -0.979 176.108 176.870 0.361 0.000 1.014 105 L CA -0.544 54.475 54.840 0.297 0.000 0.814 105 L CB 1.615 43.754 42.059 0.134 0.000 1.257 105 L HN 0.596 nan 8.230 nan 0.000 0.424 106 L N 3.661 125.077 121.223 0.323 0.000 2.325 106 L HA 0.542 4.882 4.340 -0.001 0.000 0.281 106 L C -0.094 176.721 176.870 -0.091 0.000 1.004 106 L CA -0.527 54.383 54.840 0.118 0.000 0.823 106 L CB 1.809 43.901 42.059 0.056 0.000 1.236 106 L HN 0.582 nan 8.230 nan 0.000 0.415 107 R N 3.685 123.883 120.500 -0.502 0.000 2.265 107 R HA 0.538 4.878 4.340 -0.001 0.000 0.314 107 R C -0.802 175.194 176.300 -0.506 0.000 1.053 107 R CA -0.508 54.943 56.100 -1.082 0.000 0.931 107 R CB 0.742 30.201 30.300 -1.402 0.000 1.024 107 R HN 0.592 nan 8.270 nan 0.000 0.457 108 L N 3.631 124.591 121.223 -0.438 0.000 2.399 108 L HA 0.299 4.638 4.340 -0.001 0.000 0.266 108 L C 1.412 178.157 176.870 -0.209 0.000 1.114 108 L CA -0.428 54.270 54.840 -0.238 0.000 0.804 108 L CB 1.378 43.336 42.059 -0.169 0.000 1.146 108 L HN 0.815 nan 8.230 nan 0.000 0.451 109 A N 1.780 124.520 122.820 -0.133 0.000 2.015 109 A HA -0.026 4.294 4.320 -0.001 0.000 0.219 109 A C 0.716 178.248 177.584 -0.088 0.000 1.163 109 A CA 1.126 53.103 52.037 -0.100 0.000 0.646 109 A CB -0.071 18.892 19.000 -0.062 0.000 0.806 109 A HN 0.783 nan 8.150 nan 0.000 0.448 110 Q N -1.344 118.405 119.800 -0.085 0.000 2.421 110 Q HA 0.545 4.885 4.340 -0.001 0.000 0.280 110 Q C -0.831 175.127 176.000 -0.070 0.000 1.085 110 Q CA -0.328 55.436 55.803 -0.064 0.000 0.807 110 Q CB 2.052 30.765 28.738 -0.041 0.000 1.405 110 Q HN 0.161 nan 8.270 nan 0.000 0.419 111 S N 0.618 116.287 115.700 -0.051 0.000 2.548 111 S HA 0.376 4.845 4.470 -0.001 0.000 0.277 111 S C -0.021 174.565 174.600 -0.023 0.000 1.315 111 S CA -0.718 57.460 58.200 -0.036 0.000 1.050 111 S CB 0.327 63.516 63.200 -0.018 0.000 0.918 111 S HN 0.444 nan 8.310 nan 0.000 0.497 112 V N 2.193 122.096 119.914 -0.017 0.000 3.083 112 V HA 0.532 4.652 4.120 -0.001 0.000 0.306 112 V C 0.368 176.463 176.094 0.002 0.000 1.077 112 V CA -0.587 61.706 62.300 -0.011 0.000 1.073 112 V CB 0.733 32.549 31.823 -0.011 0.000 1.081 112 V HN 0.686 nan 8.190 nan 0.000 0.474 113 T N 4.700 119.257 114.554 0.004 0.000 2.806 113 T HA 0.556 4.906 4.350 -0.001 0.000 0.290 113 T C -0.068 174.645 174.700 0.021 0.000 0.966 113 T CA -0.232 61.876 62.100 0.012 0.000 1.060 113 T CB 0.602 69.477 68.868 0.012 0.000 0.927 113 T HN 0.584 nan 8.240 nan 0.000 0.485 114 L N 4.546 125.781 121.223 0.021 0.000 2.375 114 L HA 0.565 4.904 4.340 -0.001 0.000 0.271 114 L C 0.482 177.364 176.870 0.019 0.000 1.107 114 L CA -0.639 54.215 54.840 0.024 0.000 0.806 114 L CB 0.573 42.644 42.059 0.020 0.000 1.146 114 L HN 0.807 nan 8.230 nan 0.000 0.447 115 N N -1.136 117.574 118.700 0.016 0.000 3.441 115 N HA 0.106 4.845 4.740 -0.001 0.000 0.313 115 N C -0.069 175.392 175.510 -0.082 0.000 1.526 115 N CA -0.611 52.435 53.050 -0.007 0.000 0.871 115 N CB 0.398 38.912 38.487 0.045 0.000 1.779 115 N HN 0.192 nan 8.380 nan 0.000 0.529 116 S N -1.381 114.192 115.700 -0.212 0.000 2.440 116 S HA -0.071 4.398 4.470 -0.001 0.000 0.238 116 S C 0.536 174.807 174.600 -0.548 0.000 1.010 116 S CA 1.215 59.146 58.200 -0.448 0.000 0.972 116 S CB -0.678 62.114 63.200 -0.680 0.000 0.774 116 S HN 0.527 nan 8.310 nan 0.000 0.501 117 Y N -0.248 120.039 120.300 -0.021 0.000 2.444 117 Y HA 0.392 4.942 4.550 -0.001 0.000 0.249 117 Y C 0.115 176.025 175.900 0.017 0.000 1.134 117 Y CA -0.317 57.779 58.100 -0.008 0.000 1.261 117 Y CB 0.786 39.242 38.460 -0.007 0.000 1.143 117 Y HN -0.051 nan 8.280 nan 0.000 0.523 118 V N 1.809 121.787 119.914 0.108 0.000 2.509 118 V HA 0.375 4.495 4.120 -0.001 0.000 0.289 118 V C -0.811 175.316 176.094 0.054 0.000 1.026 118 V CA -0.764 61.590 62.300 0.091 0.000 0.872 118 V CB 1.354 33.224 31.823 0.079 0.000 1.017 118 V HN 0.005 nan 8.190 nan 0.000 0.436 119 Q N 3.126 122.964 119.800 0.063 0.000 2.456 119 Q HA 0.618 4.958 4.340 -0.001 0.000 0.284 119 Q C -0.977 175.069 176.000 0.077 0.000 1.061 119 Q CA -0.814 55.021 55.803 0.052 0.000 0.799 119 Q CB 3.323 32.080 28.738 0.032 0.000 1.445 119 Q HN 0.599 nan 8.270 nan 0.000 0.411 120 L N 0.804 122.069 121.223 0.070 0.000 2.416 120 L HA 0.358 4.698 4.340 -0.001 0.000 0.272 120 L C 1.029 177.959 176.870 0.100 0.000 1.161 120 L CA -0.351 54.539 54.840 0.083 0.000 0.845 120 L CB 0.283 42.384 42.059 0.069 0.000 1.119 120 L HN 0.652 nan 8.230 nan 0.000 0.464 121 G N 2.497 111.367 108.800 0.117 0.000 2.406 121 G HA2 0.368 4.328 3.960 -0.001 0.000 0.251 121 G HA3 0.368 4.328 3.960 -0.001 0.000 0.251 121 G C -0.217 174.750 174.900 0.112 0.000 1.271 121 G CA -0.439 44.746 45.100 0.142 0.000 0.859 121 G HN 0.342 nan 8.290 nan 0.000 0.540 122 V N 3.679 123.670 119.914 0.129 0.000 2.530 122 V HA 0.230 4.349 4.120 -0.001 0.000 0.282 122 V C 0.622 176.760 176.094 0.073 0.000 1.048 122 V CA -0.152 62.206 62.300 0.097 0.000 0.997 122 V CB 0.826 32.720 31.823 0.118 0.000 0.987 122 V HN 0.471 nan 8.190 nan 0.000 0.477 123 L N 6.906 128.146 121.223 0.028 0.000 2.344 123 L HA 0.563 4.903 4.340 -0.001 0.000 0.272 123 L C -2.011 174.818 176.870 -0.069 0.000 1.035 123 L CA -1.859 52.967 54.840 -0.023 0.000 0.807 123 L CB 1.824 43.873 42.059 -0.016 0.000 1.237 123 L HN 0.446 nan 8.230 nan 0.000 0.442 124 P HA 0.200 nan 4.420 nan 0.000 0.272 124 P C -0.409 176.827 177.300 -0.106 0.000 1.240 124 P CA -0.452 62.513 63.100 -0.226 0.000 0.791 124 P CB 0.375 31.723 31.700 -0.586 0.000 0.978 125 R N 0.937 121.404 120.500 -0.056 0.000 2.643 125 R HA 0.468 4.808 4.340 -0.001 0.000 0.270 125 R C 0.854 177.132 176.300 -0.037 0.000 1.061 125 R CA 0.142 56.223 56.100 -0.031 0.000 1.107 125 R CB -1.107 29.187 30.300 -0.011 0.000 0.999 125 R HN 0.762 nan 8.270 nan 0.000 0.460 126 A N 0.529 123.334 122.820 -0.026 0.000 2.584 126 A HA 0.443 4.763 4.320 -0.001 0.000 0.239 126 A C 1.872 179.439 177.584 -0.028 0.000 1.043 126 A CA 1.135 53.157 52.037 -0.025 0.000 0.756 126 A CB -0.616 18.374 19.000 -0.017 0.000 0.963 126 A HN 2.601 nan 8.150 nan 0.000 0.511 127 G N 2.008 110.785 108.800 -0.039 0.000 2.199 127 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 127 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 127 G C 0.517 175.404 174.900 -0.021 0.000 0.982 127 G CA 0.507 45.584 45.100 -0.038 0.000 0.632 127 G HN 1.274 nan 8.290 nan 0.000 0.529 128 T N 2.505 117.054 114.554 -0.008 0.000 2.902 128 T HA 0.477 4.827 4.350 -0.001 0.000 0.301 128 T C 0.396 175.128 174.700 0.052 0.000 1.012 128 T CA 0.434 62.552 62.100 0.030 0.000 1.151 128 T CB 1.006 69.911 68.868 0.062 0.000 0.946 128 T HN 0.259 nan 8.240 nan 0.000 0.542 129 I N 3.989 124.585 120.570 0.044 0.000 2.465 129 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 129 I C 0.127 176.263 176.117 0.031 0.000 1.014 129 I CA -0.842 60.481 61.300 0.039 0.000 1.093 129 I CB 1.599 39.603 38.000 0.007 0.000 1.267 129 I HN 0.494 nan 8.210 nan 0.000 0.431 130 L N 4.431 125.663 121.223 0.015 0.000 2.371 130 L HA 0.476 4.816 4.340 -0.001 0.000 0.272 130 L C 0.970 177.819 176.870 -0.035 0.000 1.124 130 L CA -0.414 54.400 54.840 -0.043 0.000 0.816 130 L CB 0.992 42.980 42.059 -0.118 0.000 1.129 130 L HN 0.714 nan 8.230 nan 0.000 0.448 131 A N 2.559 125.356 122.820 -0.038 0.000 2.466 131 A HA 0.036 4.355 4.320 -0.001 0.000 0.238 131 A C 0.219 177.779 177.584 -0.039 0.000 1.074 131 A CA -0.258 51.762 52.037 -0.030 0.000 0.774 131 A CB -0.114 18.870 19.000 -0.026 0.000 1.015 131 A HN 0.813 nan 8.150 nan 0.000 0.498 132 N N 0.678 119.359 118.700 -0.031 0.000 2.353 132 N HA -0.071 4.668 4.740 -0.001 0.000 0.248 132 N C 0.543 176.026 175.510 -0.044 0.000 1.240 132 N CA 1.549 54.575 53.050 -0.039 0.000 0.862 132 N CB -0.063 38.401 38.487 -0.037 0.000 1.086 132 N HN 0.773 nan 8.380 nan 0.000 0.453 133 N N 0.249 118.916 118.700 -0.055 0.000 2.776 133 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 133 N C -1.368 174.100 175.510 -0.069 0.000 1.111 133 N CA 0.938 53.954 53.050 -0.058 0.000 0.711 133 N CB -1.276 37.195 38.487 -0.026 0.000 1.065 133 N HN 0.440 nan 8.380 nan 0.000 0.556 134 S N 1.028 116.671 115.700 -0.095 0.000 2.565 134 S HA 0.326 4.796 4.470 -0.001 0.000 0.276 134 S C -2.250 172.265 174.600 -0.141 0.000 1.326 134 S CA -0.725 57.414 58.200 -0.103 0.000 1.045 134 S CB 1.114 64.234 63.200 -0.132 0.000 0.918 134 S HN 0.185 nan 8.310 nan 0.000 0.505 135 P HA 0.277 nan 4.420 nan 0.000 0.271 135 P C -0.954 176.306 177.300 -0.067 0.000 1.233 135 P CA -0.135 62.938 63.100 -0.045 0.000 0.764 135 P CB -0.087 31.729 31.700 0.193 0.000 0.825 136 c N 3.750 122.191 118.600 -0.265 0.000 3.090 136 c HA 0.545 5.115 4.570 -0.001 0.000 0.305 136 c C -0.802 173.123 174.090 -0.275 0.000 1.292 136 c CA -0.492 55.765 56.329 -0.119 0.000 1.482 136 c CB 1.476 43.849 42.510 -0.229 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.817 121.134 120.300 0.029 0.000 2.409 137 Y HA 0.650 5.199 4.550 -0.001 0.000 0.343 137 Y C 0.114 175.911 175.900 -0.171 0.000 0.973 137 Y CA -0.512 57.553 58.100 -0.058 0.000 1.064 137 Y CB 1.324 39.699 38.460 -0.141 0.000 1.207 137 Y HN 0.637 nan 8.280 nan 0.000 0.452 138 I N 3.770 124.342 120.570 0.003 0.000 2.396 138 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 138 I C -0.399 175.662 176.117 -0.094 0.000 0.999 138 I CA -0.106 61.182 61.300 -0.020 0.000 1.310 138 I CB 0.823 38.896 38.000 0.122 0.000 1.404 138 I HN 0.778 nan 8.210 nan 0.000 0.496 139 T N 2.889 117.338 114.554 -0.175 0.000 2.908 139 T HA 0.946 5.295 4.350 -0.001 0.000 0.290 139 T C -0.297 174.292 174.700 -0.185 0.000 1.034 139 T CA -0.571 61.369 62.100 -0.267 0.000 1.010 139 T CB 1.921 70.485 68.868 -0.506 0.000 1.068 139 T HN 1.028 nan 8.240 nan 0.000 0.481 140 G N -0.234 108.400 108.800 -0.277 0.000 2.316 140 G HA2 0.358 4.318 3.960 -0.001 0.000 0.296 140 G HA3 0.358 4.318 3.960 -0.001 0.000 0.296 140 G C -1.175 173.563 174.900 -0.271 0.000 1.399 140 G CA -0.870 44.105 45.100 -0.209 0.000 0.833 140 G HN 0.677 nan 8.290 nan 0.000 0.565 141 W N 1.100 122.363 121.300 -0.062 0.000 3.102 141 W HA 0.374 5.034 4.660 -0.000 0.000 0.401 141 W C 1.168 177.621 176.519 -0.109 0.000 1.070 141 W CA -0.116 57.118 57.345 -0.186 0.000 1.921 141 W CB 0.842 30.005 29.460 -0.496 0.000 1.118 141 W HN 0.830 nan 8.180 nan 0.000 0.647 142 G N 1.020 109.933 108.800 0.189 0.000 2.683 142 G HA2 0.254 4.214 3.960 -0.001 0.000 0.260 142 G HA3 0.254 4.214 3.960 -0.001 0.000 0.260 142 G C 0.161 175.138 174.900 0.128 0.000 1.238 142 G CA -0.661 44.553 45.100 0.190 0.000 0.934 142 G HN -0.050 nan 8.290 nan 0.000 0.534 143 L N -0.118 121.178 121.223 0.122 0.000 2.543 143 L HA 0.007 4.346 4.340 -0.001 0.000 0.285 143 L C 1.998 178.912 176.870 0.074 0.000 1.236 143 L CA 0.574 55.470 54.840 0.093 0.000 0.871 143 L CB 0.453 42.565 42.059 0.088 0.000 1.121 143 L HN 0.798 nan 8.230 nan 0.000 0.501 144 T N -0.620 113.972 114.554 0.063 0.000 3.081 144 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 144 T C 0.798 175.527 174.700 0.048 0.000 1.100 144 T CA -0.040 62.092 62.100 0.052 0.000 1.038 144 T CB 0.302 69.197 68.868 0.046 0.000 0.962 144 T HN 0.595 nan 8.240 nan 0.000 0.516 148 N N 0.454 119.182 118.700 0.047 0.000 2.714 148 N HA -0.158 4.582 4.740 -0.001 0.000 0.250 148 N C 0.555 176.091 175.510 0.044 0.000 1.117 148 N CA 1.502 54.578 53.050 0.044 0.000 0.719 148 N CB -0.893 37.615 38.487 0.035 0.000 1.081 148 N HN 0.917 nan 8.380 nan 0.000 0.557 149 G N -0.266 108.564 108.800 0.050 0.000 2.945 149 G HA2 0.540 4.499 3.960 -0.001 0.000 0.156 149 G HA3 0.540 4.499 3.960 -0.001 0.000 0.156 149 G C -0.025 174.909 174.900 0.056 0.000 1.375 149 G CA -0.051 45.078 45.100 0.049 0.000 1.039 149 G HN 0.307 nan 8.290 nan 0.000 0.586 150 Q N -0.977 118.858 119.800 0.058 0.000 2.433 150 Q HA 0.605 4.944 4.340 -0.001 0.000 0.279 150 Q C -0.874 175.170 176.000 0.073 0.000 1.105 150 Q CA -0.900 54.941 55.803 0.063 0.000 0.815 150 Q CB 1.936 30.706 28.738 0.052 0.000 1.403 150 Q HN 0.363 nan 8.270 nan 0.000 0.435 151 L N 1.353 122.626 121.223 0.084 0.000 2.499 151 L HA 0.258 4.598 4.340 -0.001 0.000 0.281 151 L C 0.488 177.406 176.870 0.079 0.000 1.234 151 L CA -0.156 54.740 54.840 0.093 0.000 0.839 151 L CB 0.241 42.355 42.059 0.091 0.000 1.104 151 L HN 0.853 nan 8.230 nan 0.000 0.500 152 A N 2.229 125.107 122.820 0.097 0.000 2.407 152 A HA 0.151 4.470 4.320 -0.001 0.000 0.248 152 A C 0.830 178.493 177.584 0.131 0.000 1.082 152 A CA -0.192 51.904 52.037 0.098 0.000 0.785 152 A CB 0.526 19.574 19.000 0.080 0.000 1.020 152 A HN 0.909 nan 8.150 nan 0.000 0.489 153 Q N 0.144 120.000 119.800 0.093 0.000 2.096 153 Q HA -0.023 4.317 4.340 -0.001 0.000 0.197 153 Q C 0.653 176.745 176.000 0.152 0.000 0.964 153 Q CA 1.521 57.374 55.803 0.084 0.000 0.838 153 Q CB -0.173 28.590 28.738 0.041 0.000 0.906 153 Q HN 0.938 nan 8.270 nan 0.000 0.444 154 T N -1.297 113.304 114.554 0.078 0.000 2.925 154 T HA 0.453 4.803 4.350 -0.001 0.000 0.285 154 T C -0.233 174.348 174.700 -0.198 0.000 1.021 154 T CA -0.967 61.084 62.100 -0.083 0.000 1.042 154 T CB 1.536 70.288 68.868 -0.193 0.000 1.037 154 T HN 0.009 nan 8.240 nan 0.000 0.481 155 L N 2.496 123.424 121.223 -0.491 0.000 2.540 155 L HA 0.223 4.563 4.340 -0.001 0.000 0.276 155 L C 0.057 176.702 176.870 -0.375 0.000 1.212 155 L CA 0.753 55.074 54.840 -0.865 0.000 0.893 155 L CB -0.025 41.614 42.059 -0.699 0.000 1.138 155 L HN 0.634 nan 8.230 nan 0.000 0.491 156 Q N 4.469 124.060 119.800 -0.349 0.000 2.297 156 Q HA 0.446 4.785 4.340 -0.001 0.000 0.268 156 Q C -1.083 174.848 176.000 -0.114 0.000 1.045 156 Q CA -0.575 55.145 55.803 -0.137 0.000 0.861 156 Q CB 2.045 30.734 28.738 -0.081 0.000 1.344 156 Q HN 0.758 nan 8.270 nan 0.000 0.452 157 Q N -0.718 119.078 119.800 -0.006 0.000 2.397 157 Q HA 0.882 5.221 4.340 -0.001 0.000 0.275 157 Q C -1.682 174.416 176.000 0.163 0.000 1.090 157 Q CA -1.108 54.714 55.803 0.031 0.000 0.809 157 Q CB 2.272 31.051 28.738 0.070 0.000 1.362 157 Q HN 0.531 nan 8.270 nan 0.000 0.431 158 A N 1.748 124.701 122.820 0.222 0.000 2.449 158 A HA 0.503 4.823 4.320 -0.001 0.000 0.302 158 A C -2.081 175.638 177.584 0.225 0.000 1.048 158 A CA -0.662 51.514 52.037 0.231 0.000 0.708 158 A CB 1.333 20.405 19.000 0.121 0.000 1.274 158 A HN 0.715 nan 8.150 nan 0.000 0.410 159 Y N 2.478 122.757 120.300 -0.034 0.000 2.393 159 Y HA 0.566 5.115 4.550 -0.001 0.000 0.338 159 Y C -0.758 175.020 175.900 -0.204 0.000 1.029 159 Y CA -0.399 57.449 58.100 -0.420 0.000 1.239 159 Y CB 0.432 38.692 38.460 -0.333 0.000 1.170 159 Y HN 0.475 nan 8.280 nan 0.000 0.515 160 L N 10.083 130.959 121.223 -0.579 0.000 2.442 160 L HA 0.380 4.720 4.340 -0.001 0.000 0.261 160 L C -2.545 174.022 176.870 -0.505 0.000 1.000 160 L CA -2.119 52.494 54.840 -0.379 0.000 0.882 160 L CB 1.574 43.554 42.059 -0.133 0.000 1.207 160 L HN 0.531 nan 8.230 nan 0.000 0.443 161 P HA 0.104 nan 4.420 nan 0.000 0.271 161 P C 0.096 177.271 177.300 -0.208 0.000 1.216 161 P CA -0.193 62.663 63.100 -0.407 0.000 0.776 161 P CB 0.620 32.132 31.700 -0.312 0.000 0.881 162 T N -0.671 113.777 114.554 -0.176 0.000 2.903 162 T HA 0.228 4.578 4.350 -0.001 0.000 0.314 162 T C 0.071 174.734 174.700 -0.061 0.000 1.078 162 T CA -0.401 61.635 62.100 -0.107 0.000 1.114 162 T CB -0.041 68.761 68.868 -0.109 0.000 0.987 162 T HN 0.111 nan 8.240 nan 0.000 0.548 163 V N 4.039 123.937 119.914 -0.026 0.000 2.350 163 V HA 0.304 4.424 4.120 -0.001 0.000 0.285 163 V C 0.214 176.281 176.094 -0.045 0.000 1.014 163 V CA -1.101 61.172 62.300 -0.046 0.000 0.831 163 V CB 0.832 32.640 31.823 -0.025 0.000 1.000 163 V HN 1.146 nan 8.190 nan 0.000 0.433 164 D N 2.971 123.337 120.400 -0.056 0.000 2.354 164 D HA -0.097 4.542 4.640 -0.001 0.000 0.238 164 D C 1.097 177.405 176.300 0.013 0.000 1.250 164 D CA -0.105 53.891 54.000 -0.007 0.000 0.911 164 D CB 0.642 41.439 40.800 -0.004 0.000 1.163 164 D HN 0.459 nan 8.370 nan 0.000 0.456 165 Y N 0.967 121.243 120.300 -0.041 0.000 2.151 165 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 165 Y C 2.446 178.325 175.900 -0.035 0.000 1.166 165 Y CA 2.743 60.827 58.100 -0.027 0.000 1.163 165 Y CB -0.683 37.767 38.460 -0.017 0.000 0.974 165 Y HN 0.491 nan 8.280 nan 0.000 0.511 166 A N 0.277 123.050 122.820 -0.079 0.000 1.908 166 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 166 A C 2.299 179.738 177.584 -0.241 0.000 1.181 166 A CA 2.164 54.102 52.037 -0.165 0.000 0.627 166 A CB -1.080 17.899 19.000 -0.036 0.000 0.818 166 A HN 0.591 nan 8.150 nan 0.000 0.445 167 I N -1.454 118.969 120.570 -0.245 0.000 2.333 167 I HA -0.199 3.970 4.170 -0.001 0.000 0.246 167 I C 2.587 178.396 176.117 -0.513 0.000 1.106 167 I CA 0.924 61.989 61.300 -0.391 0.000 1.411 167 I CB -0.378 37.349 38.000 -0.454 0.000 1.082 167 I HN 0.498 nan 8.210 nan 0.000 0.420 168 c N 1.010 119.397 118.600 -0.355 0.000 2.432 168 c HA -0.033 4.536 4.570 -0.001 0.000 0.280 168 c C 2.198 176.283 174.090 -0.008 0.000 1.353 168 c CA 0.950 57.194 56.329 -0.143 0.000 1.766 168 c CB -1.164 41.351 42.510 0.009 0.000 1.924 168 c HN 0.550 nan 8.230 nan 0.000 0.509 169 S N 0.458 116.012 115.700 -0.243 0.000 3.700 169 S HA 0.262 4.731 4.470 -0.001 0.000 0.192 169 S C 1.027 175.559 174.600 -0.113 0.000 1.430 169 S CA 0.633 58.703 58.200 -0.216 0.000 0.999 169 S CB -0.118 62.681 63.200 -0.668 0.000 1.411 169 S HN 0.978 nan 8.310 nan 0.000 0.491 170 S N 0.464 116.194 115.700 0.050 0.000 2.553 170 S HA -0.356 4.113 4.470 -0.001 0.000 0.320 170 S C 0.741 175.242 174.600 -0.165 0.000 1.171 170 S CA 1.795 59.961 58.200 -0.056 0.000 1.125 170 S CB -1.463 61.692 63.200 -0.076 0.000 0.644 170 S HN 0.783 nan 8.310 nan 0.000 0.503 171 Y N -0.765 119.482 120.300 -0.089 0.000 3.255 171 Y HA 0.454 5.004 4.550 -0.001 0.000 0.254 171 Y C 1.946 177.737 175.900 -0.182 0.000 0.887 171 Y CA 0.041 58.063 58.100 -0.130 0.000 1.161 171 Y CB -0.733 37.719 38.460 -0.012 0.000 1.152 171 Y HN 0.197 nan 8.280 nan 0.000 0.513 172 W N 0.377 121.796 121.300 0.199 0.000 3.197 172 W HA 0.323 4.982 4.660 -0.001 0.000 0.274 172 W C 1.330 177.899 176.519 0.082 0.000 1.297 172 W CA 0.806 58.228 57.345 0.128 0.000 1.662 172 W CB -0.309 29.243 29.460 0.152 0.000 1.106 172 W HN 0.663 nan 8.180 nan 0.000 0.663 173 G N 1.354 110.298 108.800 0.240 0.000 2.614 173 G HA2 -0.478 3.482 3.960 -0.001 0.000 0.303 173 G HA3 -0.478 3.482 3.960 -0.001 0.000 0.303 173 G C 1.223 176.210 174.900 0.145 0.000 1.270 173 G CA 1.463 46.647 45.100 0.139 0.000 0.988 173 G HN 0.437 nan 8.290 nan 0.000 0.551 174 S N -1.250 114.525 115.700 0.124 0.000 2.515 174 S HA 0.051 4.521 4.470 -0.001 0.000 0.231 174 S C 2.081 176.762 174.600 0.135 0.000 0.987 174 S CA 2.012 60.279 58.200 0.111 0.000 0.936 174 S CB -0.272 62.975 63.200 0.079 0.000 0.766 174 S HN 0.929 nan 8.310 nan 0.000 0.528 175 T N 1.835 116.501 114.554 0.187 0.000 2.867 175 T HA 0.093 4.442 4.350 -0.001 0.000 0.268 175 T C 0.693 175.486 174.700 0.156 0.000 1.057 175 T CA 0.751 62.954 62.100 0.172 0.000 1.136 175 T CB -0.219 68.834 68.868 0.310 0.000 0.874 175 T HN 0.265 nan 8.240 nan 0.000 0.466 176 V N 2.511 122.539 119.914 0.189 0.000 2.567 176 V HA 0.321 4.440 4.120 -0.001 0.000 0.289 176 V C 0.067 176.301 176.094 0.233 0.000 1.049 176 V CA -0.539 61.849 62.300 0.147 0.000 0.969 176 V CB 1.457 33.337 31.823 0.095 0.000 0.995 176 V HN 0.156 nan 8.190 nan 0.000 0.471 177 K N 2.805 123.322 120.400 0.195 0.000 2.306 177 K HA 0.376 4.695 4.320 -0.001 0.000 0.236 177 K C 0.578 177.222 176.600 0.073 0.000 1.013 177 K CA -0.947 55.436 56.287 0.159 0.000 0.857 177 K CB 0.897 33.411 32.500 0.024 0.000 1.214 177 K HN 0.439 nan 8.250 nan 0.000 0.449 178 N N 0.338 118.909 118.700 -0.214 0.000 2.550 178 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 178 N C 0.665 176.062 175.510 -0.189 0.000 1.110 178 N CA 0.779 53.586 53.050 -0.405 0.000 0.912 178 N CB 0.127 38.250 38.487 -0.607 0.000 0.968 178 N HN 0.511 nan 8.380 nan 0.000 0.448 179 S N -1.318 114.300 115.700 -0.137 0.000 2.671 179 S HA 0.232 4.702 4.470 -0.001 0.000 0.220 179 S C 0.440 175.035 174.600 -0.007 0.000 0.951 179 S CA -0.255 57.877 58.200 -0.114 0.000 0.932 179 S CB -0.222 62.867 63.200 -0.185 0.000 0.777 179 S HN 0.127 nan 8.310 nan 0.000 0.508 180 M N 0.861 120.465 119.600 0.008 0.000 2.690 180 M HA 0.556 5.035 4.480 -0.001 0.000 0.302 180 M C -1.346 174.989 176.300 0.059 0.000 1.234 180 M CA -0.804 54.518 55.300 0.037 0.000 0.853 180 M CB 2.542 35.143 32.600 0.001 0.000 1.748 180 M HN -0.131 nan 8.290 nan 0.000 0.469 181 V N 0.695 120.662 119.914 0.088 0.000 2.495 181 V HA 0.426 4.545 4.120 -0.001 0.000 0.298 181 V C -0.777 175.417 176.094 0.167 0.000 1.031 181 V CA -0.808 61.550 62.300 0.097 0.000 0.871 181 V CB 1.648 33.500 31.823 0.049 0.000 0.988 181 V HN 0.948 nan 8.190 nan 0.000 0.432 182 c N 3.778 122.448 118.600 0.117 0.000 2.366 182 c HA 0.956 5.526 4.570 -0.001 0.000 0.345 182 c C 0.527 174.711 174.090 0.156 0.000 1.209 182 c CA -0.407 56.011 56.329 0.149 0.000 2.050 182 c CB 0.603 43.190 42.510 0.128 0.000 2.359 182 c HN 1.068 nan 8.230 nan 0.000 0.527 183 A N 2.001 124.966 122.820 0.242 0.000 2.547 183 A HA 0.870 5.190 4.320 -0.001 0.000 0.297 183 A C 0.033 177.703 177.584 0.143 0.000 1.056 183 A CA 0.485 52.592 52.037 0.116 0.000 0.688 183 A CB 0.823 19.813 19.000 -0.016 0.000 1.282 183 A HN 2.418 nan 8.150 nan 0.000 0.400 184 G N 0.970 109.801 108.800 0.050 0.000 2.603 184 G HA2 0.429 4.389 3.960 -0.001 0.000 0.245 184 G HA3 0.429 4.389 3.960 -0.001 0.000 0.245 184 G C 1.450 176.409 174.900 0.097 0.000 1.195 184 G CA 1.513 46.645 45.100 0.052 0.000 0.953 184 G HN 2.876 nan 8.290 nan 0.000 0.566 185 G N -0.179 108.684 108.800 0.104 0.000 2.143 185 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.249 185 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.249 185 G C 0.814 175.736 174.900 0.037 0.000 0.981 185 G CA 1.502 46.655 45.100 0.088 0.000 0.665 185 G HN 2.231 nan 8.290 nan 0.000 0.528 186 D N -0.064 120.358 120.400 0.038 0.000 2.349 186 D HA 0.344 4.984 4.640 -0.001 0.000 0.224 186 D C 1.747 178.052 176.300 0.008 0.000 1.029 186 D CA 0.731 54.746 54.000 0.025 0.000 0.879 186 D CB -0.614 40.208 40.800 0.037 0.000 0.906 186 D HN 1.633 nan 8.370 nan 0.000 0.528 187 G N 0.944 109.747 108.800 0.004 0.000 2.142 187 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.225 187 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.225 187 G C 0.045 174.951 174.900 0.010 0.000 1.015 187 G CA -0.154 44.943 45.100 -0.006 0.000 0.716 187 G HN 0.461 nan 8.290 nan 0.000 0.508 188 R N 0.148 120.678 120.500 0.050 0.000 2.598 188 R HA 0.299 4.638 4.340 -0.001 0.000 0.266 188 R C 0.818 177.154 176.300 0.061 0.000 0.977 188 R CA 1.459 57.594 56.100 0.060 0.000 1.097 188 R CB 0.183 30.525 30.300 0.070 0.000 0.911 188 R HN 1.236 nan 8.270 nan 0.000 0.419 189 S N -0.385 115.355 115.700 0.066 0.000 2.611 189 S HA 0.422 4.892 4.470 -0.001 0.000 0.270 189 S C -0.272 174.370 174.600 0.070 0.000 1.131 189 S CA -0.737 57.506 58.200 0.072 0.000 0.826 189 S CB 1.055 64.294 63.200 0.064 0.000 1.095 189 S HN 0.768 nan 8.310 nan 0.000 0.461 190 G N -0.445 108.391 108.800 0.061 0.000 2.634 190 G HA2 0.555 4.514 3.960 -0.001 0.000 0.255 190 G HA3 0.555 4.514 3.960 -0.001 0.000 0.255 190 G C -0.122 174.804 174.900 0.044 0.000 1.205 190 G CA -0.020 45.104 45.100 0.041 0.000 0.884 190 G HN 1.308 nan 8.290 nan 0.000 0.549 191 c N -1.326 117.311 118.600 0.061 0.000 3.320 191 c HA 0.516 5.085 4.570 -0.001 0.000 0.335 191 c C -0.636 173.516 174.090 0.102 0.000 1.430 191 c CA -0.731 55.644 56.329 0.077 0.000 1.271 191 c CB 1.019 43.575 42.510 0.076 0.000 1.609 191 c HN 0.829 nan 8.230 nan 0.000 0.457 192 Q N 0.761 120.627 119.800 0.110 0.000 2.315 192 Q HA 0.418 4.758 4.340 -0.001 0.000 0.289 192 Q C 1.032 177.137 176.000 0.175 0.000 1.044 192 Q CA 2.200 58.085 55.803 0.136 0.000 0.920 192 Q CB 0.280 29.092 28.738 0.122 0.000 1.214 192 Q HN 1.529 nan 8.270 nan 0.000 0.392 193 G N 2.332 111.257 108.800 0.208 0.000 2.232 193 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.226 193 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.226 193 G C 0.491 175.606 174.900 0.358 0.000 0.996 193 G CA 0.163 45.446 45.100 0.304 0.000 0.626 193 G HN 0.635 nan 8.290 nan 0.000 0.509 194 D N 0.991 121.528 120.400 0.229 0.000 2.333 194 D HA 0.189 4.829 4.640 -0.001 0.000 0.208 194 D C 1.442 177.823 176.300 0.135 0.000 0.984 194 D CA 0.738 54.851 54.000 0.188 0.000 0.873 194 D CB 0.074 40.943 40.800 0.116 0.000 0.935 194 D HN 0.368 nan 8.370 nan 0.000 0.521 195 S N -0.484 115.288 115.700 0.120 0.000 2.561 195 S HA 0.255 4.724 4.470 -0.001 0.000 0.294 195 S C 1.602 176.196 174.600 -0.011 0.000 1.294 195 S CA 0.909 59.150 58.200 0.069 0.000 1.055 195 S CB 0.877 64.166 63.200 0.147 0.000 0.819 195 S HN 0.487 nan 8.310 nan 0.000 0.503 196 G N 1.904 110.669 108.800 -0.058 0.000 2.299 196 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.237 196 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.237 196 G C 0.470 175.378 174.900 0.014 0.000 1.027 196 G CA 0.094 45.153 45.100 -0.067 0.000 0.619 196 G HN 1.152 nan 8.290 nan 0.000 0.513 197 G N 1.310 110.147 108.800 0.060 0.000 2.621 197 G HA2 0.590 4.550 3.960 -0.001 0.000 0.271 197 G HA3 0.590 4.550 3.960 -0.001 0.000 0.271 197 G C -1.883 173.031 174.900 0.024 0.000 1.236 197 G CA -0.136 45.004 45.100 0.067 0.000 0.958 197 G HN 0.434 nan 8.290 nan 0.000 0.512 198 P HA 0.256 nan 4.420 nan 0.000 0.278 198 P C -1.017 176.059 177.300 -0.373 0.000 1.238 198 P CA -0.451 62.472 63.100 -0.296 0.000 0.794 198 P CB 1.841 33.181 31.700 -0.600 0.000 0.955 199 L N 4.232 125.211 121.223 -0.408 0.000 2.298 199 L HA 0.379 4.718 4.340 -0.001 0.000 0.284 199 L C -0.303 176.336 176.870 -0.385 0.000 1.013 199 L CA -0.406 54.124 54.840 -0.516 0.000 0.824 199 L CB 0.344 41.836 42.059 -0.945 0.000 1.221 199 L HN 0.361 nan 8.230 nan 0.000 0.418 200 H N 4.486 123.485 119.070 -0.118 0.000 2.519 200 H HA 0.400 4.956 4.556 -0.001 0.000 0.316 200 H C -0.864 174.625 175.328 0.268 0.000 1.065 200 H CA -0.563 55.553 56.048 0.112 0.000 1.264 200 H CB 1.210 31.005 29.762 0.056 0.000 1.413 200 H HN 0.587 nan 8.280 nan 0.000 0.465 201 c N 4.093 122.911 118.600 0.363 0.000 2.455 201 c HA 0.212 4.781 4.570 -0.001 0.000 0.320 201 c C 0.343 174.449 174.090 0.027 0.000 1.226 201 c CA -0.913 55.488 56.329 0.120 0.000 1.569 201 c CB 1.235 43.571 42.510 -0.290 0.000 2.200 201 c HN 0.641 nan 8.230 nan 0.000 0.491 202 L N 4.191 125.310 121.223 -0.174 0.000 2.313 202 L HA 0.638 4.977 4.340 -0.001 0.000 0.282 202 L C -0.523 176.214 176.870 -0.222 0.000 1.092 202 L CA 0.685 55.251 54.840 -0.458 0.000 0.831 202 L CB 0.465 42.176 42.059 -0.581 0.000 1.159 202 L HN 0.557 nan 8.230 nan 0.000 0.442 203 V N 5.241 125.065 119.914 -0.151 0.000 2.623 203 V HA 0.336 4.456 4.120 -0.001 0.000 0.304 203 V C 0.104 176.171 176.094 -0.044 0.000 1.054 203 V CA -0.933 61.325 62.300 -0.071 0.000 0.882 203 V CB 1.598 33.425 31.823 0.007 0.000 1.002 203 V HN 0.878 nan 8.190 nan 0.000 0.424 204 N N 3.647 122.323 118.700 -0.041 0.000 2.721 204 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 204 N C 1.058 176.547 175.510 -0.034 0.000 1.072 204 N CA 0.880 53.914 53.050 -0.027 0.000 0.710 204 N CB -0.761 37.722 38.487 -0.006 0.000 0.993 204 N HN 1.511 nan 8.380 nan 0.000 0.547 205 G N -0.934 107.827 108.800 -0.064 0.000 2.176 205 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.253 205 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.253 205 G C -0.191 174.663 174.900 -0.076 0.000 0.979 205 G CA 0.556 45.617 45.100 -0.066 0.000 0.641 205 G HN 0.636 nan 8.290 nan 0.000 0.530 206 Q N -0.511 119.240 119.800 -0.081 0.000 2.337 206 Q HA 0.621 4.960 4.340 -0.001 0.000 0.270 206 Q C -0.975 175.004 176.000 -0.035 0.000 1.043 206 Q CA -1.036 54.759 55.803 -0.013 0.000 0.794 206 Q CB 1.321 30.080 28.738 0.036 0.000 1.281 206 Q HN 0.240 nan 8.270 nan 0.000 0.446 207 Y N 1.110 121.490 120.300 0.132 0.000 2.377 207 Y HA 0.474 5.024 4.550 -0.001 0.000 0.330 207 Y C 0.357 176.392 175.900 0.225 0.000 1.108 207 Y CA 0.337 58.565 58.100 0.214 0.000 1.308 207 Y CB 1.402 40.042 38.460 0.300 0.000 1.216 207 Y HN 0.654 nan 8.280 nan 0.000 0.518 208 A N 2.193 125.251 122.820 0.397 0.000 2.423 208 A HA 0.721 5.040 4.320 -0.001 0.000 0.304 208 A C -1.372 176.436 177.584 0.373 0.000 1.104 208 A CA -0.835 51.405 52.037 0.339 0.000 0.757 208 A CB 1.033 20.182 19.000 0.248 0.000 1.313 208 A HN 0.454 nan 8.150 nan 0.000 0.423 209 V N 3.011 123.044 119.914 0.197 0.000 2.338 209 V HA 0.140 4.259 4.120 -0.001 0.000 0.255 209 V C 0.852 176.956 176.094 0.017 0.000 1.082 209 V CA 0.108 62.451 62.300 0.072 0.000 0.951 209 V CB -0.648 31.179 31.823 0.006 0.000 1.102 209 V HN 0.991 nan 8.190 nan 0.000 0.489 210 H N 3.057 122.088 119.070 -0.065 0.000 2.544 210 H HA 0.246 4.801 4.556 -0.001 0.000 0.269 210 H C 1.110 176.387 175.328 -0.085 0.000 0.970 210 H CA 0.690 56.700 56.048 -0.064 0.000 1.219 210 H CB 1.281 30.995 29.762 -0.079 0.000 1.421 210 H HN 0.687 nan 8.280 nan 0.000 0.555 211 G N 0.365 109.134 108.800 -0.052 0.000 2.612 211 G HA2 0.441 4.400 3.960 -0.001 0.000 0.298 211 G HA3 0.441 4.400 3.960 -0.001 0.000 0.298 211 G C -1.412 173.526 174.900 0.064 0.000 1.336 211 G CA -0.364 44.725 45.100 -0.018 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.282 121.292 119.914 0.160 0.000 2.378 212 V HA 0.349 4.468 4.120 -0.001 0.000 0.288 212 V C 0.463 176.665 176.094 0.180 0.000 1.016 212 V CA -0.633 61.736 62.300 0.116 0.000 0.840 212 V CB 1.344 33.172 31.823 0.008 0.000 0.994 212 V HN 0.820 nan 8.190 nan 0.000 0.431 213 T N 3.587 118.258 114.554 0.195 0.000 2.871 213 T HA 0.065 4.415 4.350 -0.001 0.000 0.296 213 T C 1.018 175.647 174.700 -0.118 0.000 0.998 213 T CA 0.834 62.881 62.100 -0.089 0.000 1.162 213 T CB 1.012 69.858 68.868 -0.038 0.000 0.947 213 T HN 0.825 nan 8.240 nan 0.000 0.536 214 S N 2.330 117.879 115.700 -0.252 0.000 2.979 214 S HA 0.473 4.942 4.470 -0.001 0.000 0.243 214 S C -0.159 174.520 174.600 0.132 0.000 1.036 214 S CA -0.383 57.834 58.200 0.028 0.000 0.846 214 S CB 0.212 63.435 63.200 0.038 0.000 0.806 214 S HN 0.689 nan 8.310 nan 0.000 0.568 215 F N 0.026 119.846 119.950 -0.217 0.000 2.741 215 F HA 0.720 5.247 4.527 -0.001 0.000 0.313 215 F C -0.095 175.610 175.800 -0.157 0.000 1.153 215 F CA -0.558 57.336 58.000 -0.177 0.000 0.931 215 F CB 1.253 40.140 39.000 -0.188 0.000 1.335 215 F HN 0.047 nan 8.300 nan 0.000 0.460 216 V N -0.474 119.608 119.914 0.280 0.000 5.243 216 V HA 0.570 4.690 4.120 -0.001 0.000 0.129 216 V C 0.974 177.431 176.094 0.604 0.000 0.924 216 V CA -0.181 62.331 62.300 0.354 0.000 1.377 216 V CB 0.318 32.253 31.823 0.187 0.000 2.235 216 V HN 0.830 nan 8.190 nan 0.000 0.454 217 R N -0.473 120.121 120.500 0.156 0.000 2.307 217 R HA 0.509 4.849 4.340 -0.001 0.000 0.200 217 R C 2.049 178.377 176.300 0.047 0.000 0.893 217 R CA 0.252 56.402 56.100 0.083 0.000 1.042 217 R CB 0.209 30.541 30.300 0.055 0.000 1.059 217 R HN 0.497 nan 8.270 nan 0.000 0.530 218 L N -0.129 121.110 121.223 0.027 0.000 2.395 218 L HA 0.140 4.480 4.340 -0.001 0.000 0.218 218 L C 0.798 177.673 176.870 0.009 0.000 1.130 218 L CA 0.491 55.330 54.840 -0.001 0.000 0.826 218 L CB 0.085 42.120 42.059 -0.040 0.000 0.941 218 L HN 0.297 nan 8.230 nan 0.000 0.451 219 G N -2.714 106.105 108.800 0.032 0.000 2.350 219 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.304 219 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.304 219 G C -0.607 174.326 174.900 0.056 0.000 1.421 219 G CA -0.645 44.477 45.100 0.037 0.000 0.934 219 G HN -0.195 nan 8.290 nan 0.000 0.632 220 c N 0.241 118.875 118.600 0.056 0.000 2.477 220 c HA 0.510 5.079 4.570 -0.001 0.000 0.321 220 c C 0.708 174.833 174.090 0.058 0.000 1.369 220 c CA 0.545 56.915 56.329 0.067 0.000 1.607 220 c CB -2.477 40.071 42.510 0.062 0.000 1.632 220 c HN 1.065 nan 8.230 nan 0.000 0.597 221 V N -0.570 119.339 119.914 -0.010 0.000 2.402 221 V HA -0.010 4.109 4.120 -0.001 0.000 0.262 221 V C -0.043 175.997 176.094 -0.089 0.000 1.828 221 V CA -0.588 61.677 62.300 -0.057 0.000 0.730 221 V CB -0.244 31.529 31.823 -0.085 0.000 1.288 221 V HN 0.298 nan 8.190 nan 0.000 0.484 222 T N 5.942 120.435 114.554 -0.102 0.000 2.928 222 T HA 0.343 4.693 4.350 -0.001 0.000 0.305 222 T C 1.001 175.560 174.700 -0.236 0.000 1.035 222 T CA 0.766 62.788 62.100 -0.129 0.000 1.145 222 T CB 0.183 68.984 68.868 -0.113 0.000 0.963 222 T HN 0.850 nan 8.240 nan 0.000 0.545 223 R N 0.274 120.598 120.500 -0.294 0.000 3.953 223 R HA -0.133 4.207 4.340 -0.001 0.000 0.340 223 R C -0.368 175.645 176.300 -0.478 0.000 1.195 223 R CA 0.778 56.509 56.100 -0.615 0.000 0.929 223 R CB -0.853 28.886 30.300 -0.936 0.000 1.402 223 R HN 0.422 nan 8.270 nan 0.000 0.540 224 K N 0.535 120.757 120.400 -0.296 0.000 2.877 224 K HA 0.253 4.573 4.320 -0.001 0.000 0.176 224 K C -2.429 174.255 176.600 0.141 0.000 1.075 224 K CA -1.634 54.434 56.287 -0.364 0.000 0.939 224 K CB 1.451 33.635 32.500 -0.526 0.000 1.237 224 K HN 0.052 nan 8.250 nan 0.000 0.607 225 P HA -0.040 nan 4.420 nan 0.000 0.268 225 P C -0.076 177.435 177.300 0.351 0.000 1.208 225 P CA 0.115 63.413 63.100 0.331 0.000 0.777 225 P CB 0.382 32.282 31.700 0.332 0.000 0.875 226 T N 1.011 115.656 114.554 0.152 0.000 2.932 226 T HA 0.192 4.542 4.350 -0.001 0.000 0.312 226 T C 0.315 174.799 174.700 -0.359 0.000 1.071 226 T CA -0.033 61.994 62.100 -0.121 0.000 1.128 226 T CB 0.097 68.867 68.868 -0.163 0.000 0.984 226 T HN 0.120 nan 8.240 nan 0.000 0.549 227 V N 3.663 123.064 119.914 -0.855 0.000 2.495 227 V HA 0.595 4.714 4.120 -0.001 0.000 0.298 227 V C -0.666 174.820 176.094 -1.013 0.000 1.031 227 V CA -0.803 60.919 62.300 -0.963 0.000 0.871 227 V CB 1.072 31.826 31.823 -1.781 0.000 0.988 227 V HN 0.755 nan 8.190 nan 0.000 0.432 228 F N 0.582 120.339 119.950 -0.322 0.000 2.546 228 F HA 0.500 5.027 4.527 -0.001 0.000 0.320 228 F C 0.782 176.507 175.800 -0.125 0.000 1.076 228 F CA -0.822 57.070 58.000 -0.180 0.000 0.928 228 F CB 1.852 40.783 39.000 -0.115 0.000 1.189 228 F HN 0.318 nan 8.300 nan 0.000 0.465 229 T N 1.763 116.368 114.554 0.084 0.000 2.888 229 T HA 0.076 4.425 4.350 -0.001 0.000 0.301 229 T C 0.233 175.007 174.700 0.124 0.000 1.001 229 T CA -0.263 61.873 62.100 0.060 0.000 1.147 229 T CB 0.216 69.048 68.868 -0.060 0.000 0.931 229 T HN 0.461 nan 8.240 nan 0.000 0.541 230 R N 3.561 124.153 120.500 0.153 0.000 2.291 230 R HA 0.176 4.515 4.340 -0.001 0.000 0.333 230 R C 1.038 177.456 176.300 0.196 0.000 1.082 230 R CA -0.262 55.918 56.100 0.134 0.000 0.948 230 R CB -0.129 30.214 30.300 0.073 0.000 1.009 230 R HN 0.528 nan 8.270 nan 0.000 0.460 231 V N 3.051 123.039 119.914 0.124 0.000 2.332 231 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 231 V C 2.124 178.290 176.094 0.121 0.000 1.055 231 V CA 2.332 64.714 62.300 0.136 0.000 1.038 231 V CB -0.416 31.424 31.823 0.028 0.000 0.651 231 V HN 0.943 nan 8.190 nan 0.000 0.450 232 S N 0.723 116.429 115.700 0.010 0.000 2.547 232 S HA 0.017 4.487 4.470 -0.001 0.000 0.235 232 S C 1.766 176.341 174.600 -0.041 0.000 0.980 232 S CA 0.946 59.127 58.200 -0.031 0.000 0.941 232 S CB -0.302 62.858 63.200 -0.067 0.000 0.763 232 S HN 0.576 nan 8.310 nan 0.000 0.532 233 A N -0.189 122.588 122.820 -0.072 0.000 2.208 233 A HA 0.353 4.673 4.320 -0.001 0.000 0.209 233 A C 0.954 178.229 177.584 -0.515 0.000 1.161 233 A CA 0.169 52.012 52.037 -0.324 0.000 0.782 233 A CB -0.426 18.278 19.000 -0.494 0.000 0.816 233 A HN 0.658 nan 8.150 nan 0.000 0.477 234 Y N -1.500 118.842 120.300 0.070 0.000 2.675 234 Y HA 0.258 4.807 4.550 -0.001 0.000 0.248 234 Y C 1.483 177.506 175.900 0.205 0.000 1.161 234 Y CA -0.795 57.414 58.100 0.182 0.000 1.203 234 Y CB 0.432 39.018 38.460 0.210 0.000 1.262 234 Y HN 0.122 nan 8.280 nan 0.000 0.544 235 I N -0.472 120.203 120.570 0.174 0.000 2.226 235 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 235 I C 2.119 178.288 176.117 0.087 0.000 1.100 235 I CA 1.361 62.723 61.300 0.104 0.000 1.374 235 I CB -1.131 36.890 38.000 0.034 0.000 1.057 235 I HN 0.128 nan 8.210 nan 0.000 0.413 236 S N -0.177 115.579 115.700 0.093 0.000 2.368 236 S HA -0.243 4.227 4.470 -0.001 0.000 0.225 236 S C 1.708 176.361 174.600 0.089 0.000 1.030 236 S CA 1.450 59.690 58.200 0.067 0.000 0.999 236 S CB -0.504 62.735 63.200 0.065 0.000 0.844 236 S HN 0.601 nan 8.310 nan 0.000 0.459 237 W N 2.272 123.593 121.300 0.034 0.000 2.333 237 W HA -0.117 4.543 4.660 -0.001 0.000 0.316 237 W C 1.736 178.239 176.519 -0.026 0.000 1.215 237 W CA 1.209 58.576 57.345 0.037 0.000 1.278 237 W CB -0.601 28.977 29.460 0.198 0.000 1.154 237 W HN 0.194 nan 8.180 nan 0.000 0.486 238 I N 1.063 121.622 120.570 -0.018 0.000 2.118 238 I HA -0.437 3.733 4.170 -0.001 0.000 0.241 238 I C 2.240 178.108 176.117 -0.414 0.000 1.070 238 I CA 1.868 62.977 61.300 -0.319 0.000 1.327 238 I CB -0.923 37.051 38.000 -0.044 0.000 1.034 238 I HN 0.065 nan 8.210 nan 0.000 0.405 239 N N 1.063 119.622 118.700 -0.235 0.000 2.104 239 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 239 N C 1.566 176.909 175.510 -0.278 0.000 1.024 239 N CA 1.312 54.224 53.050 -0.229 0.000 0.853 239 N CB -0.687 37.724 38.487 -0.126 0.000 1.008 239 N HN 0.362 nan 8.380 nan 0.000 0.424 240 N N 0.479 119.012 118.700 -0.278 0.000 2.120 240 N HA -0.079 4.661 4.740 -0.001 0.000 0.188 240 N C 1.848 177.130 175.510 -0.379 0.000 1.024 240 N CA 0.564 53.450 53.050 -0.273 0.000 0.852 240 N CB -0.503 37.855 38.487 -0.215 0.000 1.003 240 N HN 0.060 nan 8.380 nan 0.000 0.424 241 V N 1.540 121.086 119.914 -0.614 0.000 2.307 241 V HA -0.118 4.002 4.120 -0.001 0.000 0.245 241 V C 2.252 177.981 176.094 -0.609 0.000 1.045 241 V CA 1.044 62.952 62.300 -0.653 0.000 1.024 241 V CB -0.347 30.872 31.823 -1.007 0.000 0.651 241 V HN 0.210 nan 8.190 nan 0.000 0.449 242 I N 0.608 120.714 120.570 -0.773 0.000 2.179 242 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 242 I C 2.666 178.604 176.117 -0.297 0.000 1.088 242 I CA 1.572 62.399 61.300 -0.788 0.000 1.357 242 I CB -0.601 36.909 38.000 -0.817 0.000 1.051 242 I HN 0.293 nan 8.210 nan 0.000 0.409 243 A N 0.426 123.100 122.820 -0.243 0.000 1.972 243 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 243 A C 2.301 179.838 177.584 -0.078 0.000 1.169 243 A CA 2.102 54.064 52.037 -0.126 0.000 0.635 243 A CB -0.587 18.339 19.000 -0.122 0.000 0.810 243 A HN 0.534 nan 8.150 nan 0.000 0.446 244 S N -1.375 114.265 115.700 -0.101 0.000 2.557 244 S HA 0.223 4.692 4.470 -0.001 0.000 0.223 244 S C 0.368 174.974 174.600 0.009 0.000 0.969 244 S CA -0.592 57.578 58.200 -0.049 0.000 0.927 244 S CB -0.127 63.030 63.200 -0.072 0.000 0.806 244 S HN 0.478 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.741 118.700 0.068 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 0.000 0.885 245 N CB 0.000 38.724 38.487 0.396 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667