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 1dkh_1_A DATA FIRST_RESID 3 DATA SEQUENCE FSVNYDSSFG GYSIHDYLGQ WASTFGDVNH TNGNVTDANS GGFYGGSLSG DATA SEQUENCE SQYAISSTAN QVTAFVAGGN LTYTLFNEPA HTLYGQLDSL SFGDGLSGGD DATA SEQUENCE TSPYSIQVPD VSFGGLNLSS LQAQGHDGVV HQVVYGLMSG DTGALETALN DATA SEQUENCE GILDDYGLSV NSTFDQVAAA TA 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.842 175.800 0.069 0.000 0.967 3 F CA 0.000 58.056 58.000 0.093 0.000 1.383 3 F CB 0.000 39.050 39.000 0.083 0.000 1.145 4 S N 3.673 118.928 115.700 -0.742 0.000 2.595 4 S HA 0.827 5.298 4.470 0.001 0.000 0.270 4 S C -2.302 171.902 174.600 -0.660 0.000 1.145 4 S CA -0.645 57.237 58.200 -0.529 0.000 0.825 4 S CB 1.530 64.608 63.200 -0.202 0.000 1.107 4 S HN 1.510 nan 8.310 nan 0.000 0.461 5 V N 1.058 120.771 119.914 -0.336 0.000 2.808 5 V HA 0.743 4.864 4.120 0.001 0.000 0.308 5 V C -2.028 174.022 176.094 -0.072 0.000 1.099 5 V CA -0.529 61.635 62.300 -0.228 0.000 0.920 5 V CB 1.993 33.749 31.823 -0.111 0.000 1.014 5 V HN 1.052 nan 8.190 nan 0.000 0.425 6 N N 4.810 123.427 118.700 -0.137 0.000 2.284 6 N HA 0.852 5.592 4.740 0.001 0.000 0.300 6 N C -1.821 173.590 175.510 -0.164 0.000 1.047 6 N CA -0.457 52.501 53.050 -0.153 0.000 0.821 6 N CB 1.921 40.301 38.487 -0.178 0.000 1.337 6 N HN 0.771 nan 8.380 nan 0.000 0.482 7 Y N -1.639 118.467 120.300 -0.322 0.000 2.519 7 Y HA 0.436 4.987 4.550 0.001 0.000 0.336 7 Y C -0.950 174.801 175.900 -0.248 0.000 1.089 7 Y CA -1.443 56.406 58.100 -0.418 0.000 1.025 7 Y CB 0.811 38.840 38.460 -0.718 0.000 1.318 7 Y HN 0.358 nan 8.280 nan 0.000 0.452 8 D N 1.620 121.945 120.400 -0.124 0.000 2.472 8 D HA -0.070 4.570 4.640 0.001 0.000 0.237 8 D C 1.190 177.419 176.300 -0.118 0.000 1.141 8 D CA 1.102 55.032 54.000 -0.117 0.000 0.875 8 D CB 1.767 42.551 40.800 -0.027 0.000 1.192 8 D HN 0.811 nan 8.370 nan 0.000 0.450 9 S N 2.444 118.043 115.700 -0.167 0.000 2.442 9 S HA -0.208 4.262 4.470 0.001 0.000 0.236 9 S C 1.992 176.538 174.600 -0.091 0.000 1.007 9 S CA 1.731 59.866 58.200 -0.108 0.000 0.965 9 S CB -0.233 62.899 63.200 -0.113 0.000 0.773 9 S HN 0.528 nan 8.310 nan 0.000 0.504 10 S N 0.115 115.641 115.700 -0.290 0.000 2.402 10 S HA -0.049 4.422 4.470 0.001 0.000 0.233 10 S C 1.012 175.379 174.600 -0.388 0.000 1.030 10 S CA 1.190 59.120 58.200 -0.451 0.000 1.003 10 S CB -0.687 61.988 63.200 -0.874 0.000 0.813 10 S HN 0.711 nan 8.310 nan 0.000 0.477 11 F N 1.048 121.029 119.950 0.051 0.000 2.641 11 F HA 0.398 4.926 4.527 0.001 0.000 0.302 11 F C 2.181 178.158 175.800 0.295 0.000 1.098 11 F CA -0.244 57.817 58.000 0.101 0.000 1.318 11 F CB -0.304 38.496 39.000 -0.334 0.000 1.035 11 F HN 0.262 nan 8.300 nan 0.000 0.551 12 G N 0.713 109.771 108.800 0.430 0.000 2.505 12 G HA2 -0.242 3.718 3.960 0.001 0.000 0.220 12 G HA3 -0.242 3.718 3.960 0.001 0.000 0.220 12 G C 1.710 176.789 174.900 0.298 0.000 1.145 12 G CA 0.943 46.309 45.100 0.444 0.000 0.761 12 G HN 0.480 nan 8.290 nan 0.000 0.571 13 G N -1.193 107.786 108.800 0.298 0.000 3.814 13 G HA2 0.456 4.417 3.960 0.001 0.000 0.293 13 G HA3 0.456 4.417 3.960 0.001 0.000 0.293 13 G C -0.678 174.347 174.900 0.208 0.000 1.243 13 G CA -0.627 44.589 45.100 0.193 0.000 1.053 13 G HN 0.296 nan 8.290 nan 0.000 0.562 14 Y N 1.269 121.702 120.300 0.221 0.000 2.387 14 Y HA 0.447 4.997 4.550 0.001 0.000 0.330 14 Y C 0.916 176.861 175.900 0.074 0.000 1.133 14 Y CA -0.660 57.583 58.100 0.238 0.000 1.152 14 Y CB 1.887 40.618 38.460 0.453 0.000 1.215 14 Y HN 0.176 nan 8.280 nan 0.000 0.466 15 S N 2.486 118.275 115.700 0.147 0.000 2.586 15 S HA 0.298 4.768 4.470 0.001 0.000 0.274 15 S C 0.990 175.556 174.600 -0.058 0.000 1.281 15 S CA -0.679 57.506 58.200 -0.024 0.000 1.035 15 S CB 0.772 63.994 63.200 0.036 0.000 0.962 15 S HN 0.721 nan 8.310 nan 0.000 0.512 16 I N 1.098 121.488 120.570 -0.301 0.000 2.194 16 I HA -0.254 3.917 4.170 0.001 0.000 0.246 16 I C 2.662 178.802 176.117 0.039 0.000 1.093 16 I CA 2.245 63.412 61.300 -0.222 0.000 1.355 16 I CB -0.772 37.094 38.000 -0.223 0.000 1.046 16 I HN 0.990 nan 8.210 nan 0.000 0.413 17 H N 1.180 120.217 119.070 -0.055 0.000 2.353 17 H HA -0.229 4.327 4.556 0.001 0.000 0.298 17 H C 1.804 177.135 175.328 0.006 0.000 1.103 17 H CA 2.295 58.322 56.048 -0.034 0.000 1.293 17 H CB -0.200 29.538 29.762 -0.041 0.000 1.372 17 H HN 0.266 nan 8.280 nan 0.000 0.501 18 D N -0.338 119.986 120.400 -0.126 0.000 2.084 18 D HA -0.191 4.449 4.640 0.001 0.000 0.194 18 D C 1.959 178.256 176.300 -0.005 0.000 0.990 18 D CA 1.458 55.387 54.000 -0.119 0.000 0.826 18 D CB -0.849 40.034 40.800 0.138 0.000 0.971 18 D HN 0.428 nan 8.370 nan 0.000 0.453 19 Y N 1.859 122.195 120.300 0.060 0.000 2.014 19 Y HA -0.243 4.308 4.550 0.001 0.000 0.270 19 Y C 2.352 178.170 175.900 -0.138 0.000 1.145 19 Y CA 1.573 59.630 58.100 -0.073 0.000 1.106 19 Y CB -0.779 37.640 38.460 -0.069 0.000 0.968 19 Y HN -0.094 nan 8.280 nan 0.000 0.484 20 L N -0.236 120.763 121.223 -0.375 0.000 2.129 20 L HA -0.225 4.116 4.340 0.001 0.000 0.212 20 L C 2.673 179.366 176.870 -0.295 0.000 1.087 20 L CA 1.330 55.880 54.840 -0.483 0.000 0.757 20 L CB -1.307 40.535 42.059 -0.361 0.000 0.896 20 L HN 0.475 nan 8.230 nan 0.000 0.434 21 G N -1.072 107.569 108.800 -0.265 0.000 2.443 21 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 21 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 21 G C 1.564 176.372 174.900 -0.155 0.000 1.131 21 G CA 0.522 45.501 45.100 -0.202 0.000 0.775 21 G HN 0.397 nan 8.290 nan 0.000 0.547 22 Q N -1.395 118.275 119.800 -0.215 0.000 2.297 22 Q HA 0.045 4.386 4.340 0.001 0.000 0.203 22 Q C 2.019 177.893 176.000 -0.209 0.000 0.931 22 Q CA 0.242 55.944 55.803 -0.169 0.000 0.885 22 Q CB -0.162 28.511 28.738 -0.109 0.000 0.991 22 Q HN 0.630 nan 8.270 nan 0.000 0.498 23 W N 0.402 121.327 121.300 -0.624 0.000 2.381 23 W HA -0.078 4.582 4.660 0.001 0.000 0.301 23 W C 1.773 178.178 176.519 -0.190 0.000 1.205 23 W CA 1.790 58.850 57.345 -0.476 0.000 1.285 23 W CB -0.163 28.869 29.460 -0.712 0.000 1.133 23 W HN 0.139 nan 8.180 nan 0.000 0.521 24 A N -0.385 122.536 122.820 0.169 0.000 2.119 24 A HA -0.101 4.219 4.320 0.001 0.000 0.216 24 A C 1.967 179.523 177.584 -0.047 0.000 1.152 24 A CA 1.595 53.676 52.037 0.074 0.000 0.708 24 A CB -1.171 17.968 19.000 0.232 0.000 0.805 24 A HN 0.330 nan 8.150 nan 0.000 0.460 25 S N -0.247 115.411 115.700 -0.070 0.000 2.383 25 S HA -0.159 4.312 4.470 0.001 0.000 0.227 25 S C 2.197 176.745 174.600 -0.087 0.000 1.026 25 S CA 2.467 60.630 58.200 -0.061 0.000 0.981 25 S CB -0.481 62.687 63.200 -0.054 0.000 0.818 25 S HN 0.797 nan 8.310 nan 0.000 0.472 26 T N -1.545 112.925 114.554 -0.140 0.000 2.983 26 T HA 0.060 4.411 4.350 0.001 0.000 0.250 26 T C 1.600 176.173 174.700 -0.211 0.000 1.037 26 T CA 0.745 62.751 62.100 -0.156 0.000 1.142 26 T CB -0.778 67.998 68.868 -0.152 0.000 0.876 26 T HN 0.364 nan 8.240 nan 0.000 0.455 27 F N 3.068 122.698 119.950 -0.534 0.000 2.161 27 F HA 0.209 4.736 4.527 0.001 0.000 0.300 27 F C 1.490 177.093 175.800 -0.328 0.000 1.089 27 F CA 1.224 58.866 58.000 -0.597 0.000 1.282 27 F CB -0.780 37.468 39.000 -1.252 0.000 1.010 27 F HN 0.656 nan 8.300 nan 0.000 0.485 28 G N 0.190 108.952 108.800 -0.063 0.000 2.645 28 G HA2 -0.327 3.633 3.960 0.001 0.000 0.239 28 G HA3 -0.327 3.633 3.960 0.001 0.000 0.239 28 G C -1.079 173.862 174.900 0.069 0.000 1.331 28 G CA -0.006 45.066 45.100 -0.046 0.000 0.890 28 G HN 0.507 nan 8.290 nan 0.000 0.572 29 D N -0.387 120.020 120.400 0.012 0.000 2.473 29 D HA 0.516 5.157 4.640 0.001 0.000 0.226 29 D C 1.519 177.819 176.300 -0.001 0.000 1.089 29 D CA 0.142 54.178 54.000 0.060 0.000 0.883 29 D CB 1.106 41.940 40.800 0.058 0.000 1.029 29 D HN 0.412 nan 8.370 nan 0.000 0.517 30 V N 4.117 124.032 119.914 0.002 0.000 2.370 30 V HA -0.272 3.849 4.120 0.001 0.000 0.252 30 V C 0.721 176.831 176.094 0.028 0.000 1.068 30 V CA 2.057 64.326 62.300 -0.053 0.000 1.061 30 V CB -1.189 30.648 31.823 0.024 0.000 0.656 30 V HN 1.009 nan 8.190 nan 0.000 0.455 31 N N -0.479 118.270 118.700 0.081 0.000 2.606 31 N HA -0.226 4.515 4.740 0.001 0.000 0.274 31 N C -0.675 174.965 175.510 0.217 0.000 1.242 31 N CA 0.543 53.667 53.050 0.124 0.000 0.648 31 N CB -1.614 36.921 38.487 0.081 0.000 0.904 31 N HN 0.616 nan 8.380 nan 0.000 0.550 32 H N 1.660 120.804 119.070 0.122 0.000 2.572 32 H HA 0.532 5.088 4.556 0.001 0.000 0.248 32 H C -0.179 175.319 175.328 0.283 0.000 1.397 32 H CA 0.701 56.867 56.048 0.197 0.000 1.319 32 H CB 0.197 30.082 29.762 0.205 0.000 1.452 32 H HN 0.519 nan 8.280 nan 0.000 0.535 33 T N 0.525 115.151 114.554 0.120 0.000 2.907 33 T HA 0.375 4.726 4.350 0.001 0.000 0.290 33 T C 0.103 174.832 174.700 0.048 0.000 1.066 33 T CA -1.298 60.868 62.100 0.109 0.000 1.012 33 T CB 1.244 70.188 68.868 0.126 0.000 1.184 33 T HN 0.352 nan 8.240 nan 0.000 0.522 34 N N 0.562 119.295 118.700 0.056 0.000 2.356 34 N HA 0.246 4.987 4.740 0.001 0.000 0.252 34 N C 1.499 177.044 175.510 0.058 0.000 1.241 34 N CA 1.719 54.806 53.050 0.062 0.000 0.861 34 N CB 0.337 38.855 38.487 0.051 0.000 1.075 34 N HN 1.266 nan 8.380 nan 0.000 0.461 35 G N 1.910 110.749 108.800 0.065 0.000 2.187 35 G HA2 -0.341 3.620 3.960 0.001 0.000 0.261 35 G HA3 -0.341 3.620 3.960 0.001 0.000 0.261 35 G C 0.571 175.503 174.900 0.054 0.000 1.000 35 G CA 0.673 45.807 45.100 0.057 0.000 0.718 35 G HN 0.802 nan 8.290 nan 0.000 0.519 36 N N -1.882 116.851 118.700 0.055 0.000 2.075 36 N HA 0.133 4.873 4.740 0.001 0.000 0.226 36 N C 0.228 175.780 175.510 0.070 0.000 1.343 36 N CA -0.134 52.952 53.050 0.060 0.000 0.881 36 N CB 1.302 39.828 38.487 0.065 0.000 1.100 36 N HN 0.152 nan 8.380 nan 0.000 0.495 37 V N 2.977 122.919 119.914 0.047 0.000 2.390 37 V HA 0.038 4.158 4.120 0.001 0.000 0.260 37 V C 1.061 177.225 176.094 0.117 0.000 1.043 37 V CA 0.533 62.871 62.300 0.063 0.000 1.047 37 V CB -0.103 31.680 31.823 -0.066 0.000 1.066 37 V HN 0.307 nan 8.190 nan 0.000 0.481 38 T N 0.555 115.190 114.554 0.135 0.000 2.766 38 T HA 0.270 4.620 4.350 0.001 0.000 0.245 38 T C 0.823 175.596 174.700 0.122 0.000 1.045 38 T CA -0.183 61.983 62.100 0.111 0.000 1.038 38 T CB 0.818 69.734 68.868 0.080 0.000 2.089 38 T HN 0.339 nan 8.240 nan 0.000 0.546 39 D N 0.139 120.593 120.400 0.090 0.000 2.271 39 D HA 0.293 4.933 4.640 0.001 0.000 0.206 39 D C 2.223 178.564 176.300 0.069 0.000 0.967 39 D CA 1.065 55.114 54.000 0.082 0.000 0.867 39 D CB -0.439 40.398 40.800 0.062 0.000 0.960 39 D HN 0.605 nan 8.370 nan 0.000 0.509 40 A N 1.740 124.595 122.820 0.057 0.000 1.858 40 A HA -0.174 4.146 4.320 0.001 0.000 0.216 40 A C 1.784 179.387 177.584 0.031 0.000 1.190 40 A CA 1.346 53.401 52.037 0.030 0.000 0.617 40 A CB -0.527 18.484 19.000 0.018 0.000 0.827 40 A HN 0.249 nan 8.150 nan 0.000 0.443 41 N N 0.877 119.626 118.700 0.082 0.000 2.457 41 N HA -0.128 4.613 4.740 0.001 0.000 0.180 41 N C 1.720 177.276 175.510 0.077 0.000 1.050 41 N CA 1.265 54.374 53.050 0.099 0.000 0.906 41 N CB -0.548 38.092 38.487 0.255 0.000 0.968 41 N HN 0.630 nan 8.380 nan 0.000 0.445 42 S N 0.887 116.665 115.700 0.129 0.000 2.369 42 S HA -0.274 4.196 4.470 0.001 0.000 0.299 42 S C 1.524 176.182 174.600 0.097 0.000 1.123 42 S CA 2.105 60.390 58.200 0.141 0.000 1.430 42 S CB -1.340 61.929 63.200 0.115 0.000 1.297 42 S HN 0.712 nan 8.310 nan 0.000 0.463 43 G N 0.424 109.242 108.800 0.030 0.000 2.713 43 G HA2 0.434 4.394 3.960 0.001 0.000 0.215 43 G HA3 0.434 4.394 3.960 0.001 0.000 0.215 43 G C 0.699 175.595 174.900 -0.006 0.000 1.265 43 G CA 0.361 45.436 45.100 -0.042 0.000 1.204 43 G HN 2.635 nan 8.290 nan 0.000 0.545 44 G N -1.357 107.562 108.800 0.199 0.000 3.326 44 G HA2 0.490 4.451 3.960 0.001 0.000 0.681 44 G HA3 0.490 4.451 3.960 0.001 0.000 0.681 44 G C -0.476 174.653 174.900 0.382 0.000 1.255 44 G CA 0.210 45.507 45.100 0.329 0.000 0.976 44 G HN 1.310 nan 8.290 nan 0.000 0.563 45 F N 0.501 120.628 119.950 0.295 0.000 2.355 45 F HA 0.876 5.403 4.527 0.001 0.000 0.340 45 F C 0.518 176.560 175.800 0.403 0.000 1.067 45 F CA -0.801 57.399 58.000 0.334 0.000 1.116 45 F CB 0.809 39.925 39.000 0.193 0.000 1.582 45 F HN 0.651 nan 8.300 nan 0.000 0.512 46 Y N -0.431 120.107 120.300 0.397 0.000 2.287 46 Y HA 0.496 5.046 4.550 0.001 0.000 0.321 46 Y C -0.203 175.786 175.900 0.148 0.000 1.173 46 Y CA -0.451 57.751 58.100 0.170 0.000 1.124 46 Y CB 1.464 39.977 38.460 0.088 0.000 1.201 46 Y HN 0.758 nan 8.280 nan 0.000 0.421 47 G N 2.634 111.172 108.800 -0.436 0.000 2.157 47 G HA2 0.406 4.366 3.960 0.001 0.000 0.118 47 G HA3 0.406 4.366 3.960 0.001 0.000 0.118 47 G C 0.097 174.902 174.900 -0.158 0.000 1.032 47 G CA -0.100 44.771 45.100 -0.382 0.000 0.697 47 G HN 2.010 nan 8.290 nan 0.000 0.495 48 G N -1.530 107.200 108.800 -0.117 0.000 2.350 48 G HA2 0.519 4.479 3.960 0.001 0.000 0.282 48 G HA3 0.519 4.479 3.960 0.001 0.000 0.282 48 G C 0.288 175.143 174.900 -0.073 0.000 1.314 48 G CA 0.647 45.688 45.100 -0.099 0.000 0.915 48 G HN 1.190 nan 8.290 nan 0.000 0.499 49 S N -1.475 114.151 115.700 -0.124 0.000 2.506 49 S HA 0.335 4.806 4.470 0.001 0.000 0.219 49 S C 0.933 175.366 174.600 -0.279 0.000 1.031 49 S CA 0.558 58.699 58.200 -0.100 0.000 0.911 49 S CB -0.118 63.047 63.200 -0.058 0.000 0.812 49 S HN 0.508 nan 8.310 nan 0.000 0.497 50 L N 0.912 121.834 121.223 -0.501 0.000 3.606 50 L HA 0.488 4.829 4.340 0.001 0.000 0.336 50 L C -0.175 176.116 176.870 -0.965 0.000 1.300 50 L CA 0.233 54.518 54.840 -0.926 0.000 1.050 50 L CB -0.285 41.596 42.059 -0.296 0.000 1.439 50 L HN 0.024 nan 8.230 nan 0.000 0.621 51 S N -0.701 114.608 115.700 -0.652 0.000 2.740 51 S HA 0.972 5.443 4.470 0.001 0.000 0.300 51 S C 0.087 174.725 174.600 0.064 0.000 1.147 51 S CA -0.104 57.960 58.200 -0.227 0.000 0.871 51 S CB 3.073 66.193 63.200 -0.134 0.000 1.173 51 S HN 0.397 nan 8.310 nan 0.000 0.510 52 G N 0.503 109.387 108.800 0.140 0.000 2.362 52 G HA2 0.270 4.231 3.960 0.001 0.000 0.288 52 G HA3 0.270 4.231 3.960 0.001 0.000 0.288 52 G C -0.249 174.769 174.900 0.196 0.000 1.305 52 G CA 0.066 45.284 45.100 0.197 0.000 0.910 52 G HN 1.013 nan 8.290 nan 0.000 0.518 53 S N -1.156 114.687 115.700 0.238 0.000 2.603 53 S HA 0.464 4.934 4.470 0.001 0.000 0.232 53 S C 0.402 175.134 174.600 0.219 0.000 1.016 53 S CA 0.205 58.528 58.200 0.206 0.000 0.976 53 S CB 0.663 63.992 63.200 0.215 0.000 0.921 53 S HN 0.660 nan 8.310 nan 0.000 0.516 54 Q N 0.216 120.188 119.800 0.287 0.000 2.309 54 Q HA 0.479 4.820 4.340 0.001 0.000 0.273 54 Q C -2.235 173.828 176.000 0.104 0.000 1.040 54 Q CA -0.686 55.231 55.803 0.190 0.000 0.834 54 Q CB 2.488 31.371 28.738 0.241 0.000 1.345 54 Q HN 0.389 nan 8.270 nan 0.000 0.414 55 Y N 0.848 120.974 120.300 -0.289 0.000 2.462 55 Y HA 0.783 5.333 4.550 0.001 0.000 0.346 55 Y C -1.757 173.737 175.900 -0.675 0.000 0.976 55 Y CA -0.868 56.843 58.100 -0.649 0.000 1.044 55 Y CB 1.965 39.962 38.460 -0.772 0.000 1.230 55 Y HN 0.711 nan 8.280 nan 0.000 0.455 56 A N 7.312 129.082 122.820 -1.750 0.000 2.512 56 A HA 0.630 4.951 4.320 0.001 0.000 0.294 56 A C -2.119 174.592 177.584 -1.455 0.000 1.054 56 A CA -0.439 50.631 52.037 -1.612 0.000 0.756 56 A CB 0.559 18.657 19.000 -1.504 0.000 1.293 56 A HN 0.926 nan 8.150 nan 0.000 0.395 57 I N 1.585 121.399 120.570 -1.260 0.000 3.108 57 I HA 0.865 5.036 4.170 0.001 0.000 0.312 57 I C -0.227 175.673 176.117 -0.361 0.000 1.095 57 I CA -0.622 60.265 61.300 -0.687 0.000 1.000 57 I CB 2.428 40.136 38.000 -0.488 0.000 1.229 57 I HN 0.845 nan 8.210 nan 0.000 0.454 58 S N 2.007 117.622 115.700 -0.141 0.000 2.595 58 S HA 0.415 4.885 4.470 0.001 0.000 0.281 58 S C -0.596 173.903 174.600 -0.168 0.000 1.117 58 S CA -0.681 57.507 58.200 -0.020 0.000 0.873 58 S CB 1.444 64.595 63.200 -0.082 0.000 1.108 58 S HN 0.696 nan 8.310 nan 0.000 0.477 59 S N 1.172 116.653 115.700 -0.365 0.000 2.563 59 S HA 0.201 4.671 4.470 0.001 0.000 0.294 59 S C 0.837 175.190 174.600 -0.411 0.000 1.279 59 S CA 0.339 58.080 58.200 -0.764 0.000 1.069 59 S CB -0.284 62.524 63.200 -0.654 0.000 0.828 59 S HN 1.172 nan 8.310 nan 0.000 0.497 60 T N 2.103 116.424 114.554 -0.388 0.000 3.242 60 T HA 0.668 5.019 4.350 0.001 0.000 0.253 60 T C 0.536 175.119 174.700 -0.196 0.000 0.946 60 T CA -0.090 61.882 62.100 -0.212 0.000 0.944 60 T CB 0.168 68.954 68.868 -0.137 0.000 1.122 60 T HN 0.714 nan 8.240 nan 0.000 0.546 61 A N 2.030 124.710 122.820 -0.234 0.000 1.895 61 A HA 0.295 4.615 4.320 0.001 0.000 0.198 61 A C 1.758 179.253 177.584 -0.147 0.000 1.709 61 A CA 0.251 52.180 52.037 -0.180 0.000 1.194 61 A CB 0.194 19.069 19.000 -0.209 0.000 1.260 61 A HN 0.550 nan 8.150 nan 0.000 0.441 62 N N -1.178 117.420 118.700 -0.169 0.000 2.159 62 N HA 0.019 4.759 4.740 0.001 0.000 0.217 62 N C 0.439 175.887 175.510 -0.105 0.000 1.223 62 N CA 0.840 53.818 53.050 -0.121 0.000 0.896 62 N CB 0.317 38.731 38.487 -0.122 0.000 1.064 62 N HN 0.255 nan 8.380 nan 0.000 0.518 63 Q N -1.000 118.723 119.800 -0.128 0.000 2.306 63 Q HA -0.190 4.151 4.340 0.001 0.000 0.149 63 Q C 1.080 177.032 176.000 -0.081 0.000 0.719 63 Q CA 1.799 57.542 55.803 -0.099 0.000 1.328 63 Q CB -1.903 26.795 28.738 -0.067 0.000 1.281 63 Q HN 0.396 nan 8.270 nan 0.000 0.978 64 V N -0.051 119.820 119.914 -0.072 0.000 2.627 64 V HA 0.119 4.239 4.120 0.001 0.000 0.239 64 V C 1.141 177.229 176.094 -0.010 0.000 1.077 64 V CA 1.905 64.183 62.300 -0.037 0.000 1.103 64 V CB 0.810 32.621 31.823 -0.020 0.000 0.802 64 V HN 0.422 nan 8.190 nan 0.000 0.482 65 T N 1.255 115.798 114.554 -0.018 0.000 2.940 65 T HA 0.566 4.916 4.350 0.001 0.000 0.309 65 T C -0.193 174.608 174.700 0.168 0.000 1.056 65 T CA 0.549 62.677 62.100 0.047 0.000 1.137 65 T CB 0.558 69.397 68.868 -0.048 0.000 0.976 65 T HN 1.245 nan 8.240 nan 0.000 0.547 66 A N 3.303 126.318 122.820 0.325 0.000 2.524 66 A HA 0.858 5.179 4.320 0.001 0.000 0.303 66 A C -1.203 176.732 177.584 0.584 0.000 1.195 66 A CA -0.843 51.464 52.037 0.450 0.000 0.651 66 A CB 0.983 20.068 19.000 0.141 0.000 1.323 66 A HN 1.442 nan 8.150 nan 0.000 0.479 67 F N -1.707 118.322 119.950 0.132 0.000 2.662 67 F HA 0.837 5.364 4.527 0.001 0.000 0.312 67 F C -1.641 173.944 175.800 -0.357 0.000 1.113 67 F CA -1.138 56.732 58.000 -0.216 0.000 0.951 67 F CB 1.547 40.287 39.000 -0.434 0.000 1.344 67 F HN 0.488 nan 8.300 nan 0.000 0.462 68 V N 2.037 121.765 119.914 -0.311 0.000 2.653 68 V HA 0.715 4.835 4.120 0.001 0.000 0.298 68 V C -0.610 175.382 176.094 -0.169 0.000 1.097 68 V CA -0.590 61.462 62.300 -0.413 0.000 0.908 68 V CB 1.306 32.926 31.823 -0.338 0.000 1.024 68 V HN 1.239 nan 8.190 nan 0.000 0.435 69 A N 3.510 126.274 122.820 -0.094 0.000 2.289 69 A HA 0.877 5.198 4.320 0.001 0.000 0.298 69 A C 0.597 178.183 177.584 0.002 0.000 1.208 69 A CA 0.396 52.444 52.037 0.017 0.000 0.845 69 A CB 0.954 20.030 19.000 0.127 0.000 1.125 69 A HN 1.105 nan 8.150 nan 0.000 0.517 70 G N 0.527 109.336 108.800 0.015 0.000 2.702 70 G HA2 0.720 4.680 3.960 0.001 0.000 0.254 70 G HA3 0.720 4.680 3.960 0.001 0.000 0.254 70 G C 0.695 175.631 174.900 0.059 0.000 1.380 70 G CA -0.080 45.043 45.100 0.038 0.000 1.042 70 G HN 2.152 nan 8.290 nan 0.000 0.557 71 G N -0.379 108.461 108.800 0.066 0.000 2.662 71 G HA2 -0.210 3.750 3.960 0.001 0.000 0.236 71 G HA3 -0.210 3.750 3.960 0.001 0.000 0.236 71 G C -0.037 174.907 174.900 0.074 0.000 1.212 71 G CA 0.349 45.489 45.100 0.067 0.000 0.968 71 G HN 1.244 nan 8.290 nan 0.000 0.576 72 N N 0.335 119.075 118.700 0.066 0.000 2.549 72 N HA 0.576 5.317 4.740 0.001 0.000 0.281 72 N C -0.898 174.640 175.510 0.046 0.000 1.084 72 N CA -0.608 52.476 53.050 0.058 0.000 0.862 72 N CB 0.620 39.131 38.487 0.039 0.000 1.333 72 N HN 0.533 nan 8.380 nan 0.000 0.523 73 L N 3.375 124.646 121.223 0.080 0.000 2.353 73 L HA 0.407 4.748 4.340 0.001 0.000 0.270 73 L C -0.307 176.611 176.870 0.079 0.000 1.003 73 L CA -0.713 54.173 54.840 0.076 0.000 0.862 73 L CB 1.386 43.523 42.059 0.129 0.000 1.221 73 L HN 0.447 nan 8.230 nan 0.000 0.430 74 T N 0.965 115.402 114.554 -0.194 0.000 2.806 74 T HA 0.345 4.696 4.350 0.001 0.000 0.290 74 T C -0.339 174.188 174.700 -0.288 0.000 0.966 74 T CA -0.160 61.747 62.100 -0.321 0.000 1.060 74 T CB 1.631 70.166 68.868 -0.555 0.000 0.927 74 T HN 0.231 nan 8.240 nan 0.000 0.485 75 Y N 2.172 122.347 120.300 -0.207 0.000 2.564 75 Y HA 0.583 5.133 4.550 0.001 0.000 0.347 75 Y C 0.642 176.640 175.900 0.164 0.000 1.284 75 Y CA -1.217 56.888 58.100 0.008 0.000 1.449 75 Y CB 1.081 39.496 38.460 -0.076 0.000 1.606 75 Y HN 0.720 nan 8.280 nan 0.000 0.594 76 T N 1.187 115.384 114.554 -0.595 0.000 3.901 76 T HA 0.126 4.477 4.350 0.001 0.000 0.222 76 T C 0.399 174.615 174.700 -0.806 0.000 0.853 76 T CA -0.275 61.573 62.100 -0.420 0.000 1.576 76 T CB -0.538 68.301 68.868 -0.050 0.000 0.787 76 T HN 0.560 nan 8.240 nan 0.000 0.612 77 L N 1.311 121.976 121.223 -0.930 0.000 1.980 77 L HA -0.080 4.260 4.340 0.001 0.000 0.232 77 L C 1.195 177.591 176.870 -0.789 0.000 1.092 77 L CA 2.449 56.758 54.840 -0.885 0.000 0.808 77 L CB -0.633 40.956 42.059 -0.784 0.000 0.908 77 L HN 0.577 nan 8.230 nan 0.000 0.442 78 F N -1.530 118.299 119.950 -0.200 0.000 2.727 78 F HA 0.253 4.780 4.527 0.001 0.000 0.302 78 F C 1.089 176.852 175.800 -0.061 0.000 1.107 78 F CA -0.996 56.938 58.000 -0.110 0.000 1.277 78 F CB -0.807 38.144 39.000 -0.082 0.000 1.079 78 F HN 0.040 nan 8.300 nan 0.000 0.594 79 N N 2.334 121.076 118.700 0.070 0.000 2.345 79 N HA -0.070 4.671 4.740 0.001 0.000 0.243 79 N C 0.062 175.581 175.510 0.015 0.000 1.246 79 N CA 0.301 53.371 53.050 0.033 0.000 0.863 79 N CB 0.328 38.813 38.487 -0.002 0.000 1.096 79 N HN 0.324 nan 8.380 nan 0.000 0.446 80 E N 1.650 121.852 120.200 0.004 0.000 2.493 80 E HA 0.052 4.403 4.350 0.001 0.000 0.255 80 E C -1.996 174.570 176.600 -0.056 0.000 0.999 80 E CA -0.754 55.637 56.400 -0.015 0.000 0.934 80 E CB 0.121 29.809 29.700 -0.021 0.000 0.940 80 E HN 0.315 nan 8.360 nan 0.000 0.473 81 P HA 0.178 nan 4.420 nan 0.000 0.285 81 P C -1.092 176.227 177.300 0.031 0.000 1.280 81 P CA -0.617 62.470 63.100 -0.022 0.000 0.862 81 P CB 1.022 32.695 31.700 -0.045 0.000 1.153 82 A N 1.006 123.888 122.820 0.103 0.000 2.520 82 A HA 0.022 4.342 4.320 0.001 0.000 0.235 82 A C 0.079 177.884 177.584 0.368 0.000 1.065 82 A CA 0.079 52.300 52.037 0.307 0.000 0.764 82 A CB -1.307 17.923 19.000 0.384 0.000 1.002 82 A HN 0.828 nan 8.150 nan 0.000 0.502 83 H N 0.408 119.483 119.070 0.008 0.000 1.946 83 H HA -0.133 4.423 4.556 0.001 0.000 0.312 83 H C -0.109 175.377 175.328 0.262 0.000 0.830 83 H CA 0.576 56.667 56.048 0.072 0.000 1.033 83 H CB -1.634 28.293 29.762 0.275 0.000 1.553 83 H HN 0.792 nan 8.280 nan 0.000 0.287 84 T N 0.456 115.185 114.554 0.293 0.000 3.160 84 T HA 0.348 4.699 4.350 0.001 0.000 0.344 84 T C -0.000 175.105 174.700 0.675 0.000 0.981 84 T CA -1.092 61.334 62.100 0.543 0.000 1.170 84 T CB 1.179 70.182 68.868 0.225 0.000 1.016 84 T HN 0.348 nan 8.240 nan 0.000 0.492 85 L N 4.338 126.038 121.223 0.795 0.000 2.536 85 L HA 0.454 4.794 4.340 0.001 0.000 0.294 85 L C -0.438 176.801 176.870 0.616 0.000 1.257 85 L CA 0.672 55.876 54.840 0.607 0.000 0.850 85 L CB -0.509 41.657 42.059 0.178 0.000 1.105 85 L HN 0.826 nan 8.230 nan 0.000 0.517 86 Y N 1.204 121.643 120.300 0.230 0.000 2.774 86 Y HA 0.726 5.277 4.550 0.001 0.000 0.346 86 Y C -0.019 175.963 175.900 0.138 0.000 1.222 86 Y CA -0.657 57.542 58.100 0.165 0.000 1.088 86 Y CB 0.415 38.959 38.460 0.140 0.000 1.354 86 Y HN 1.108 nan 8.280 nan 0.000 0.455 87 G N 0.713 109.632 108.800 0.198 0.000 2.204 87 G HA2 0.078 4.038 3.960 0.001 0.000 0.153 87 G HA3 0.078 4.038 3.960 0.001 0.000 0.153 87 G C -1.605 173.349 174.900 0.090 0.000 1.295 87 G CA -0.323 44.813 45.100 0.059 0.000 1.257 87 G HN 0.802 nan 8.290 nan 0.000 0.495 88 Q N 1.191 121.028 119.800 0.061 0.000 2.798 88 Q HA 0.347 4.687 4.340 0.001 0.000 0.250 88 Q C -0.381 175.659 176.000 0.066 0.000 1.006 88 Q CA -0.623 55.221 55.803 0.068 0.000 0.759 88 Q CB 0.743 29.517 28.738 0.061 0.000 1.201 88 Q HN 0.633 nan 8.270 nan 0.000 0.486 89 L N 3.267 124.531 121.223 0.069 0.000 2.584 89 L HA 0.005 4.345 4.340 0.001 0.000 0.272 89 L C 0.242 177.150 176.870 0.063 0.000 1.195 89 L CA 1.405 56.283 54.840 0.063 0.000 0.920 89 L CB 0.605 42.698 42.059 0.057 0.000 1.173 89 L HN 0.592 nan 8.230 nan 0.000 0.489 90 D N 1.605 122.043 120.400 0.062 0.000 2.469 90 D HA 0.086 4.727 4.640 0.001 0.000 0.240 90 D C 0.293 176.636 176.300 0.071 0.000 1.087 90 D CA 0.584 54.625 54.000 0.069 0.000 0.876 90 D CB 0.935 41.772 40.800 0.063 0.000 1.160 90 D HN 0.637 nan 8.370 nan 0.000 0.497 91 S N -0.333 115.402 115.700 0.057 0.000 2.579 91 S HA 0.697 5.168 4.470 0.001 0.000 0.272 91 S C -1.540 173.080 174.600 0.034 0.000 1.141 91 S CA -0.789 57.446 58.200 0.058 0.000 0.843 91 S CB 2.473 65.692 63.200 0.032 0.000 1.122 91 S HN -0.089 nan 8.310 nan 0.000 0.468 92 L N 2.216 123.472 121.223 0.054 0.000 2.505 92 L HA 0.721 5.061 4.340 0.001 0.000 0.266 92 L C -0.898 175.923 176.870 -0.081 0.000 0.954 92 L CA -0.070 54.734 54.840 -0.060 0.000 0.852 92 L CB 1.953 44.007 42.059 -0.009 0.000 1.282 92 L HN 1.110 nan 8.230 nan 0.000 0.403 93 S N 2.397 117.893 115.700 -0.340 0.000 2.557 93 S HA 0.812 5.282 4.470 0.001 0.000 0.291 93 S C -0.923 173.400 174.600 -0.462 0.000 1.116 93 S CA -0.635 57.408 58.200 -0.260 0.000 0.992 93 S CB 1.478 64.594 63.200 -0.140 0.000 1.028 93 S HN 0.193 nan 8.310 nan 0.000 0.484 94 F N 1.311 121.236 119.950 -0.042 0.000 2.443 94 F HA 0.887 5.414 4.527 0.001 0.000 0.335 94 F C 1.037 176.930 175.800 0.155 0.000 1.104 94 F CA -0.041 57.988 58.000 0.048 0.000 1.013 94 F CB 2.129 41.066 39.000 -0.105 0.000 1.136 94 F HN 1.075 nan 8.300 nan 0.000 0.470 95 G N 1.419 110.479 108.800 0.433 0.000 2.494 95 G HA2 0.378 4.339 3.960 0.001 0.000 0.308 95 G HA3 0.378 4.339 3.960 0.001 0.000 0.308 95 G C -2.216 172.849 174.900 0.275 0.000 1.263 95 G CA -0.743 44.533 45.100 0.293 0.000 0.840 95 G HN 0.377 nan 8.290 nan 0.000 0.479 96 D N -0.464 120.035 120.400 0.165 0.000 2.433 96 D HA 0.551 5.192 4.640 0.001 0.000 0.236 96 D C 0.466 176.806 176.300 0.067 0.000 1.026 96 D CA 0.909 54.978 54.000 0.114 0.000 0.884 96 D CB 1.745 42.600 40.800 0.091 0.000 1.384 96 D HN 1.486 nan 8.370 nan 0.000 0.477 97 G N 1.266 110.092 108.800 0.043 0.000 2.686 97 G HA2 -0.194 3.767 3.960 0.001 0.000 0.211 97 G HA3 -0.194 3.767 3.960 0.001 0.000 0.211 97 G C -0.455 174.455 174.900 0.016 0.000 0.829 97 G CA -0.305 44.807 45.100 0.020 0.000 0.993 97 G HN 0.317 nan 8.290 nan 0.000 0.330 98 L N 3.212 124.439 121.223 0.005 0.000 2.276 98 L HA 0.812 5.152 4.340 0.001 0.000 0.286 98 L C 0.546 177.432 176.870 0.027 0.000 1.061 98 L CA 0.214 55.053 54.840 -0.001 0.000 0.807 98 L CB 1.550 43.577 42.059 -0.054 0.000 1.177 98 L HN 1.258 nan 8.230 nan 0.000 0.429 99 S N 3.531 119.254 115.700 0.038 0.000 2.549 99 S HA 0.998 5.469 4.470 0.001 0.000 0.280 99 S C -0.107 174.502 174.600 0.014 0.000 1.109 99 S CA 0.036 58.252 58.200 0.027 0.000 0.905 99 S CB 1.558 64.757 63.200 -0.002 0.000 1.081 99 S HN 1.830 nan 8.310 nan 0.000 0.477 100 G N 1.229 110.007 108.800 -0.036 0.000 2.482 100 G HA2 0.372 4.333 3.960 0.001 0.000 0.214 100 G HA3 0.372 4.333 3.960 0.001 0.000 0.214 100 G C 0.712 175.403 174.900 -0.348 0.000 1.271 100 G CA 0.521 45.538 45.100 -0.139 0.000 0.944 100 G HN 2.645 nan 8.290 nan 0.000 0.568 101 G N -1.085 107.391 108.800 -0.540 0.000 2.204 101 G HA2 0.128 4.088 3.960 0.001 0.000 0.244 101 G HA3 0.128 4.088 3.960 0.001 0.000 0.244 101 G C 0.207 174.808 174.900 -0.500 0.000 1.062 101 G CA 1.521 46.023 45.100 -0.996 0.000 0.798 101 G HN 1.483 nan 8.290 nan 0.000 0.496 102 D N -1.770 118.520 120.400 -0.184 0.000 3.118 102 D HA 0.121 4.762 4.640 0.001 0.000 0.222 102 D C 2.427 178.758 176.300 0.051 0.000 1.470 102 D CA 1.514 55.490 54.000 -0.040 0.000 1.347 102 D CB -0.147 40.618 40.800 -0.059 0.000 1.221 102 D HN 0.375 nan 8.370 nan 0.000 0.326 103 T N -1.439 113.126 114.554 0.019 0.000 3.081 103 T HA 0.293 4.644 4.350 0.001 0.000 0.250 103 T C 0.470 175.211 174.700 0.068 0.000 1.100 103 T CA 0.281 62.404 62.100 0.038 0.000 1.038 103 T CB -0.045 68.826 68.868 0.005 0.000 0.962 103 T HN 0.152 nan 8.240 nan 0.000 0.516 104 S N 0.611 116.332 115.700 0.036 0.000 2.607 104 S HA 0.703 5.173 4.470 0.001 0.000 0.273 104 S C -3.305 171.089 174.600 -0.344 0.000 1.148 104 S CA -1.677 56.488 58.200 -0.057 0.000 0.833 104 S CB 1.970 65.113 63.200 -0.095 0.000 1.130 104 S HN 0.027 nan 8.310 nan 0.000 0.470 105 P HA 0.203 nan 4.420 nan 0.000 0.275 105 P C -0.947 176.016 177.300 -0.562 0.000 1.270 105 P CA -0.319 62.132 63.100 -1.081 0.000 0.791 105 P CB 0.248 31.487 31.700 -0.769 0.000 1.089 106 Y N -0.817 119.216 120.300 -0.444 0.000 2.301 106 Y HA 0.367 4.918 4.550 0.001 0.000 0.325 106 Y C 1.281 177.051 175.900 -0.216 0.000 1.203 106 Y CA 0.694 58.639 58.100 -0.258 0.000 1.255 106 Y CB 1.281 39.599 38.460 -0.237 0.000 1.232 106 Y HN 0.318 nan 8.280 nan 0.000 0.501 107 S N 2.993 118.718 115.700 0.041 0.000 2.570 107 S HA 0.558 5.028 4.470 0.001 0.000 0.270 107 S C -1.770 172.820 174.600 -0.016 0.000 1.149 107 S CA -0.792 57.395 58.200 -0.023 0.000 0.837 107 S CB 0.761 63.932 63.200 -0.049 0.000 1.124 107 S HN 0.429 nan 8.310 nan 0.000 0.465 108 I N 3.842 124.397 120.570 -0.026 0.000 2.353 108 I HA 0.311 4.481 4.170 0.001 0.000 0.293 108 I C 1.628 177.743 176.117 -0.003 0.000 0.992 108 I CA -0.117 61.179 61.300 -0.008 0.000 1.268 108 I CB 1.421 39.424 38.000 0.004 0.000 1.387 108 I HN 0.878 nan 8.210 nan 0.000 0.478 109 Q N 4.227 124.030 119.800 0.006 0.000 2.046 109 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 109 Q C -0.008 175.995 176.000 0.006 0.000 0.975 109 Q CA 1.447 57.251 55.803 0.002 0.000 0.836 109 Q CB 0.531 29.272 28.738 0.005 0.000 0.896 109 Q HN 0.532 nan 8.270 nan 0.000 0.428 110 V N 3.705 123.634 119.914 0.024 0.000 2.384 110 V HA 0.233 4.353 4.120 0.001 0.000 0.257 110 V C -2.323 173.805 176.094 0.057 0.000 0.969 110 V CA -1.262 61.057 62.300 0.031 0.000 0.910 110 V CB 1.032 32.879 31.823 0.040 0.000 1.150 110 V HN 0.224 nan 8.190 nan 0.000 0.481 111 P HA 0.075 nan 4.420 nan 0.000 0.262 111 P C -0.387 176.946 177.300 0.056 0.000 1.182 111 P CA 0.463 63.583 63.100 0.034 0.000 0.761 111 P CB 1.725 33.413 31.700 -0.021 0.000 0.795 112 D N 1.600 122.057 120.400 0.094 0.000 2.431 112 D HA 0.095 4.736 4.640 0.001 0.000 0.235 112 D C 0.655 176.825 176.300 -0.217 0.000 0.980 112 D CA 0.634 54.705 54.000 0.118 0.000 0.912 112 D CB 0.460 41.411 40.800 0.251 0.000 1.056 112 D HN 0.244 nan 8.370 nan 0.000 0.494 113 V N -0.998 118.734 119.914 -0.303 0.000 3.230 113 V HA 0.696 4.817 4.120 0.001 0.000 0.302 113 V C -2.023 173.893 176.094 -0.296 0.000 1.421 113 V CA -0.128 61.855 62.300 -0.528 0.000 1.065 113 V CB 1.999 33.188 31.823 -1.057 0.000 1.097 113 V HN 0.245 nan 8.190 nan 0.000 0.460 114 S N 1.162 116.592 115.700 -0.451 0.000 2.669 114 S HA 0.647 5.117 4.470 0.001 0.000 0.304 114 S C -1.618 172.748 174.600 -0.390 0.000 1.021 114 S CA -0.594 57.445 58.200 -0.268 0.000 0.854 114 S CB 0.552 63.656 63.200 -0.161 0.000 1.048 114 S HN 1.011 nan 8.310 nan 0.000 0.452 115 F N 1.190 121.130 119.950 -0.017 0.000 2.508 115 F HA 0.857 5.385 4.527 0.001 0.000 0.325 115 F C 0.979 176.717 175.800 -0.105 0.000 1.090 115 F CA -0.252 57.703 58.000 -0.076 0.000 0.945 115 F CB 2.472 41.501 39.000 0.048 0.000 1.156 115 F HN 1.018 nan 8.300 nan 0.000 0.463 116 G N -0.176 108.615 108.800 -0.014 0.000 2.643 116 G HA2 0.499 4.460 3.960 0.001 0.000 0.305 116 G HA3 0.499 4.460 3.960 0.001 0.000 0.305 116 G C 0.098 175.018 174.900 0.033 0.000 1.387 116 G CA -0.496 44.600 45.100 -0.007 0.000 0.982 116 G HN 1.222 nan 8.290 nan 0.000 0.501 117 G N 0.688 109.552 108.800 0.107 0.000 2.167 117 G HA2 -0.132 3.829 3.960 0.001 0.000 0.194 117 G HA3 -0.132 3.829 3.960 0.001 0.000 0.194 117 G C 0.805 175.836 174.900 0.219 0.000 1.027 117 G CA 0.183 45.377 45.100 0.157 0.000 0.717 117 G HN 0.749 nan 8.290 nan 0.000 0.501 118 L N 0.572 121.906 121.223 0.185 0.000 2.456 118 L HA 0.156 4.496 4.340 0.001 0.000 0.224 118 L C 1.834 178.768 176.870 0.107 0.000 1.148 118 L CA 1.352 56.287 54.840 0.159 0.000 0.825 118 L CB -0.719 41.400 42.059 0.101 0.000 0.937 118 L HN 0.611 nan 8.230 nan 0.000 0.450 119 N N -0.116 118.645 118.700 0.102 0.000 2.639 119 N HA -0.269 4.471 4.740 0.001 0.000 0.247 119 N C -0.392 175.158 175.510 0.066 0.000 1.113 119 N CA 0.504 53.603 53.050 0.081 0.000 0.740 119 N CB -1.006 37.531 38.487 0.083 0.000 1.032 119 N HN 0.350 nan 8.380 nan 0.000 0.547 120 L N 0.458 121.718 121.223 0.062 0.000 2.385 120 L HA 0.192 4.533 4.340 0.001 0.000 0.281 120 L C 0.209 177.119 176.870 0.067 0.000 1.106 120 L CA -0.261 54.612 54.840 0.054 0.000 0.856 120 L CB 0.697 42.782 42.059 0.042 0.000 1.186 120 L HN 0.091 nan 8.230 nan 0.000 0.453 121 S N 2.126 117.867 115.700 0.068 0.000 2.480 121 S HA 0.448 4.918 4.470 0.001 0.000 0.286 121 S C -0.024 174.634 174.600 0.097 0.000 1.180 121 S CA -0.565 57.685 58.200 0.083 0.000 1.075 121 S CB 1.739 64.982 63.200 0.073 0.000 0.996 121 S HN 0.590 nan 8.310 nan 0.000 0.487 122 S N 3.363 119.145 115.700 0.136 0.000 2.733 122 S HA 0.502 4.972 4.470 0.001 0.000 0.294 122 S C -0.640 174.093 174.600 0.221 0.000 1.149 122 S CA -0.751 57.544 58.200 0.158 0.000 1.034 122 S CB 0.063 63.373 63.200 0.183 0.000 1.015 122 S HN 0.609 nan 8.310 nan 0.000 0.486 123 L N 4.382 125.685 121.223 0.135 0.000 2.418 123 L HA 0.439 4.779 4.340 0.001 0.000 0.265 123 L C 1.881 178.688 176.870 -0.106 0.000 1.143 123 L CA -0.441 54.457 54.840 0.096 0.000 0.809 123 L CB 0.619 42.705 42.059 0.045 0.000 1.124 123 L HN 0.747 nan 8.230 nan 0.000 0.456 124 Q N 1.390 120.942 119.800 -0.414 0.000 2.437 124 Q HA -0.154 4.186 4.340 0.001 0.000 0.210 124 Q C 1.723 177.519 176.000 -0.341 0.000 0.972 124 Q CA 1.240 56.555 55.803 -0.813 0.000 0.903 124 Q CB 0.207 28.281 28.738 -1.107 0.000 0.967 124 Q HN 0.897 nan 8.270 nan 0.000 0.486 125 A N 0.442 123.152 122.820 -0.183 0.000 1.929 125 A HA -0.193 4.128 4.320 0.001 0.000 0.216 125 A C 1.896 179.432 177.584 -0.080 0.000 1.176 125 A CA 1.163 53.140 52.037 -0.101 0.000 0.628 125 A CB -0.216 18.751 19.000 -0.056 0.000 0.816 125 A HN 0.499 nan 8.150 nan 0.000 0.444 126 Q N -0.816 118.942 119.800 -0.069 0.000 1.969 126 Q HA 0.319 4.660 4.340 0.001 0.000 0.198 126 Q C 1.381 177.345 176.000 -0.059 0.000 0.978 126 Q CA 0.488 56.265 55.803 -0.043 0.000 0.830 126 Q CB -0.531 28.199 28.738 -0.013 0.000 0.896 126 Q HN 0.798 nan 8.270 nan 0.000 0.431 127 G N 0.615 109.371 108.800 -0.073 0.000 2.698 127 G HA2 -0.378 3.583 3.960 0.001 0.000 0.233 127 G HA3 -0.378 3.583 3.960 0.001 0.000 0.233 127 G C 0.293 175.119 174.900 -0.124 0.000 1.352 127 G CA 0.186 45.238 45.100 -0.079 0.000 0.879 127 G HN 0.603 nan 8.290 nan 0.000 0.567 128 H N 0.378 119.241 119.070 -0.345 0.000 2.461 128 H HA -0.204 4.353 4.556 0.001 0.000 0.280 128 H C 1.550 176.594 175.328 -0.473 0.000 1.133 128 H CA 2.775 58.440 56.048 -0.637 0.000 1.105 128 H CB 0.036 29.576 29.762 -0.369 0.000 1.341 128 H HN 0.491 nan 8.280 nan 0.000 0.484 129 D N -0.634 119.707 120.400 -0.099 0.000 2.525 129 D HA 0.197 4.837 4.640 0.001 0.000 0.229 129 D C 1.353 177.634 176.300 -0.033 0.000 1.202 129 D CA 0.483 54.453 54.000 -0.050 0.000 0.828 129 D CB 0.200 41.008 40.800 0.014 0.000 1.008 129 D HN 0.506 nan 8.370 nan 0.000 0.493 130 G N -0.475 108.304 108.800 -0.035 0.000 2.561 130 G HA2 0.133 4.093 3.960 0.001 0.000 0.208 130 G HA3 0.133 4.093 3.960 0.001 0.000 0.208 130 G C 0.872 175.808 174.900 0.060 0.000 1.510 130 G CA 1.156 46.274 45.100 0.030 0.000 0.941 130 G HN 0.254 nan 8.290 nan 0.000 0.478 131 V N -1.694 118.285 119.914 0.109 0.000 5.705 131 V HA -0.036 4.085 4.120 0.001 0.000 0.105 131 V C 2.529 178.692 176.094 0.115 0.000 1.134 131 V CA 1.356 63.712 62.300 0.093 0.000 0.865 131 V CB -0.124 31.738 31.823 0.065 0.000 1.130 131 V HN 0.762 nan 8.190 nan 0.000 0.688 132 V N 0.659 120.647 119.914 0.123 0.000 2.469 132 V HA -0.238 3.883 4.120 0.001 0.000 0.251 132 V C 2.399 178.571 176.094 0.131 0.000 1.064 132 V CA 2.882 65.247 62.300 0.109 0.000 1.066 132 V CB -1.538 30.357 31.823 0.120 0.000 0.667 132 V HN 0.927 nan 8.190 nan 0.000 0.461 133 H N 0.718 119.852 119.070 0.107 0.000 2.293 133 H HA -0.151 4.406 4.556 0.001 0.000 0.300 133 H C 2.265 177.651 175.328 0.095 0.000 1.082 133 H CA 2.603 58.722 56.048 0.118 0.000 1.308 133 H CB -0.324 29.499 29.762 0.103 0.000 1.375 133 H HN 0.574 nan 8.280 nan 0.000 0.495 134 Q N 0.066 120.064 119.800 0.330 0.000 2.061 134 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 134 Q C 2.685 178.751 176.000 0.110 0.000 0.984 134 Q CA 1.760 57.705 55.803 0.237 0.000 0.846 134 Q CB 0.042 28.863 28.738 0.138 0.000 0.902 134 Q HN 0.285 nan 8.270 nan 0.000 0.421 135 V N 0.242 120.185 119.914 0.049 0.000 2.214 135 V HA -0.280 3.841 4.120 0.001 0.000 0.244 135 V C 2.339 178.399 176.094 -0.057 0.000 1.045 135 V CA 1.853 64.141 62.300 -0.021 0.000 0.993 135 V CB -0.768 31.035 31.823 -0.035 0.000 0.633 135 V HN 0.189 nan 8.190 nan 0.000 0.449 136 V N -0.920 118.967 119.914 -0.045 0.000 2.370 136 V HA -0.352 3.768 4.120 0.001 0.000 0.252 136 V C 2.165 178.252 176.094 -0.011 0.000 1.068 136 V CA 2.765 65.050 62.300 -0.024 0.000 1.061 136 V CB -0.869 30.977 31.823 0.039 0.000 0.656 136 V HN 0.681 nan 8.190 nan 0.000 0.455 137 Y N 1.385 121.590 120.300 -0.159 0.000 2.220 137 Y HA -0.008 4.542 4.550 0.001 0.000 0.291 137 Y C 2.345 178.250 175.900 0.007 0.000 1.129 137 Y CA 1.540 59.576 58.100 -0.107 0.000 1.161 137 Y CB -0.769 37.560 38.460 -0.218 0.000 0.997 137 Y HN 0.190 nan 8.280 nan 0.000 0.522 138 G N 0.790 109.652 108.800 0.103 0.000 2.514 138 G HA2 -0.312 3.649 3.960 0.001 0.000 0.217 138 G HA3 -0.312 3.649 3.960 0.001 0.000 0.217 138 G C 1.730 176.600 174.900 -0.051 0.000 1.198 138 G CA 1.378 46.512 45.100 0.057 0.000 0.780 138 G HN 0.449 nan 8.290 nan 0.000 0.565 139 L N -0.071 121.069 121.223 -0.137 0.000 2.010 139 L HA -0.239 4.101 4.340 0.001 0.000 0.219 139 L C 3.118 179.949 176.870 -0.065 0.000 1.077 139 L CA 1.874 56.561 54.840 -0.255 0.000 0.773 139 L CB -0.345 41.264 42.059 -0.750 0.000 0.892 139 L HN 0.295 nan 8.230 nan 0.000 0.436 140 M N -1.002 118.601 119.600 0.005 0.000 2.530 140 M HA -0.136 4.344 4.480 0.001 0.000 0.261 140 M C 1.549 177.930 176.300 0.137 0.000 1.067 140 M CA 1.508 56.917 55.300 0.182 0.000 1.071 140 M CB -0.309 32.268 32.600 -0.038 0.000 1.405 140 M HN 0.318 nan 8.290 nan 0.000 0.478 141 S N -1.578 114.129 115.700 0.011 0.000 2.559 141 S HA 0.441 4.911 4.470 0.001 0.000 0.226 141 S C 1.214 175.895 174.600 0.135 0.000 1.000 141 S CA 0.044 58.274 58.200 0.051 0.000 0.948 141 S CB 0.679 63.866 63.200 -0.021 0.000 0.870 141 S HN 0.620 nan 8.310 nan 0.000 0.497 142 G N 1.925 110.842 108.800 0.194 0.000 2.160 142 G HA2 -0.211 3.749 3.960 0.001 0.000 0.244 142 G HA3 -0.211 3.749 3.960 0.001 0.000 0.244 142 G C -0.494 174.480 174.900 0.125 0.000 1.022 142 G CA 0.104 45.326 45.100 0.203 0.000 0.741 142 G HN 0.588 nan 8.290 nan 0.000 0.508 143 D N 0.337 120.788 120.400 0.084 0.000 2.453 143 D HA 0.540 5.181 4.640 0.001 0.000 0.238 143 D C 1.517 177.823 176.300 0.010 0.000 1.088 143 D CA 0.154 54.186 54.000 0.052 0.000 0.854 143 D CB 0.758 41.596 40.800 0.064 0.000 1.076 143 D HN 0.160 nan 8.370 nan 0.000 0.533 144 T N 0.199 114.747 114.554 -0.010 0.000 3.107 144 T HA 0.204 4.554 4.350 0.001 0.000 0.249 144 T C 1.802 176.469 174.700 -0.056 0.000 1.096 144 T CA 0.154 62.212 62.100 -0.070 0.000 1.012 144 T CB 0.396 69.198 68.868 -0.109 0.000 0.977 144 T HN 0.308 nan 8.240 nan 0.000 0.527 145 G N 2.125 110.914 108.800 -0.018 0.000 2.459 145 G HA2 -0.090 3.870 3.960 0.001 0.000 0.217 145 G HA3 -0.090 3.870 3.960 0.001 0.000 0.217 145 G C 1.855 176.739 174.900 -0.027 0.000 1.183 145 G CA 0.749 45.842 45.100 -0.012 0.000 0.776 145 G HN 0.656 nan 8.290 nan 0.000 0.552 146 A N 0.329 123.138 122.820 -0.019 0.000 1.927 146 A HA -0.069 4.252 4.320 0.001 0.000 0.220 146 A C 2.341 179.894 177.584 -0.051 0.000 1.185 146 A CA 1.758 53.783 52.037 -0.020 0.000 0.639 146 A CB -0.432 18.569 19.000 0.001 0.000 0.820 146 A HN 0.395 nan 8.150 nan 0.000 0.451 147 L N -0.249 120.924 121.223 -0.084 0.000 2.131 147 L HA -0.087 4.253 4.340 0.001 0.000 0.206 147 L C 2.186 178.972 176.870 -0.140 0.000 1.087 147 L CA 2.210 56.972 54.840 -0.129 0.000 0.767 147 L CB -0.943 41.012 42.059 -0.174 0.000 0.917 147 L HN 0.572 nan 8.230 nan 0.000 0.441 148 E N -0.900 119.234 120.200 -0.109 0.000 2.107 148 E HA -0.160 4.191 4.350 0.001 0.000 0.191 148 E C 1.906 178.454 176.600 -0.087 0.000 0.982 148 E CA 1.407 57.748 56.400 -0.097 0.000 0.809 148 E CB -0.134 29.536 29.700 -0.051 0.000 0.756 148 E HN 0.413 nan 8.360 nan 0.000 0.459 149 T N 1.120 115.634 114.554 -0.067 0.000 2.635 149 T HA -0.210 4.140 4.350 0.001 0.000 0.267 149 T C 2.006 176.664 174.700 -0.069 0.000 1.040 149 T CA 1.670 63.736 62.100 -0.056 0.000 1.156 149 T CB -0.248 68.597 68.868 -0.037 0.000 0.863 149 T HN 0.294 nan 8.240 nan 0.000 0.430 150 A N 0.770 123.544 122.820 -0.076 0.000 2.067 150 A HA 0.084 4.405 4.320 0.001 0.000 0.219 150 A C 2.213 179.725 177.584 -0.119 0.000 1.158 150 A CA 0.799 52.787 52.037 -0.081 0.000 0.661 150 A CB -0.486 18.472 19.000 -0.070 0.000 0.801 150 A HN 0.375 nan 8.150 nan 0.000 0.452 151 L N -0.042 121.091 121.223 -0.150 0.000 2.072 151 L HA -0.092 4.248 4.340 0.001 0.000 0.205 151 L C 1.970 178.734 176.870 -0.178 0.000 1.079 151 L CA 1.443 56.163 54.840 -0.199 0.000 0.752 151 L CB -1.423 40.501 42.059 -0.224 0.000 0.906 151 L HN 0.380 nan 8.230 nan 0.000 0.436 152 N N 0.391 119.015 118.700 -0.126 0.000 2.149 152 N HA -0.139 4.602 4.740 0.001 0.000 0.188 152 N C 1.839 177.291 175.510 -0.096 0.000 1.019 152 N CA 1.407 54.396 53.050 -0.102 0.000 0.857 152 N CB -0.388 38.053 38.487 -0.077 0.000 0.997 152 N HN 0.356 nan 8.380 nan 0.000 0.426 153 G N 1.807 110.553 108.800 -0.091 0.000 2.476 153 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 153 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 153 G C 1.452 176.299 174.900 -0.087 0.000 1.164 153 G CA 0.530 45.586 45.100 -0.074 0.000 0.768 153 G HN 0.219 nan 8.290 nan 0.000 0.560 154 I N 0.575 121.054 120.570 -0.153 0.000 2.353 154 I HA 0.015 4.186 4.170 0.001 0.000 0.248 154 I C 2.638 178.653 176.117 -0.170 0.000 1.119 154 I CA 0.763 61.938 61.300 -0.208 0.000 1.417 154 I CB -0.921 36.809 38.000 -0.450 0.000 1.078 154 I HN 0.161 nan 8.210 nan 0.000 0.421 155 L N 0.993 122.084 121.223 -0.220 0.000 2.492 155 L HA -0.125 4.215 4.340 0.001 0.000 0.223 155 L C 2.264 179.151 176.870 0.028 0.000 1.132 155 L CA 0.342 55.116 54.840 -0.111 0.000 0.850 155 L CB -0.617 41.343 42.059 -0.165 0.000 0.966 155 L HN 0.299 nan 8.230 nan 0.000 0.454 156 D N 0.486 120.879 120.400 -0.012 0.000 2.120 156 D HA -0.287 4.353 4.640 0.001 0.000 0.191 156 D C 1.090 177.393 176.300 0.004 0.000 0.994 156 D CA 1.855 55.849 54.000 -0.010 0.000 0.838 156 D CB -0.712 40.070 40.800 -0.029 0.000 0.976 156 D HN 0.255 nan 8.370 nan 0.000 0.447 157 D N -0.956 119.435 120.400 -0.016 0.000 2.420 157 D HA -0.156 4.484 4.640 0.001 0.000 0.233 157 D C 0.636 176.836 176.300 -0.168 0.000 1.017 157 D CA 0.535 54.482 54.000 -0.088 0.000 0.951 157 D CB -0.392 40.339 40.800 -0.114 0.000 0.877 157 D HN 0.495 nan 8.370 nan 0.000 0.528 158 Y N -0.876 119.389 120.300 -0.058 0.000 2.499 158 Y HA 0.282 4.833 4.550 0.001 0.000 0.253 158 Y C 1.747 177.631 175.900 -0.026 0.000 1.105 158 Y CA 0.114 58.191 58.100 -0.038 0.000 1.240 158 Y CB 1.283 39.714 38.460 -0.049 0.000 1.289 158 Y HN 0.059 nan 8.280 nan 0.000 0.534 159 G N 1.137 109.997 108.800 0.099 0.000 2.132 159 G HA2 -0.238 3.723 3.960 0.001 0.000 0.228 159 G HA3 -0.238 3.723 3.960 0.001 0.000 0.228 159 G C -0.352 174.574 174.900 0.044 0.000 1.000 159 G CA 0.432 45.564 45.100 0.054 0.000 0.693 159 G HN 0.239 nan 8.290 nan 0.000 0.515 160 L N -0.609 120.639 121.223 0.042 0.000 2.301 160 L HA 0.915 5.256 4.340 0.001 0.000 0.249 160 L C 0.416 177.267 176.870 -0.031 0.000 1.069 160 L CA -0.551 54.290 54.840 0.001 0.000 0.865 160 L CB 2.226 44.282 42.059 -0.005 0.000 1.467 160 L HN 0.513 nan 8.230 nan 0.000 0.419 161 S N -1.806 113.861 115.700 -0.054 0.000 2.625 161 S HA 0.323 4.794 4.470 0.001 0.000 0.271 161 S C 0.170 174.720 174.600 -0.084 0.000 1.161 161 S CA -0.420 57.737 58.200 -0.070 0.000 0.820 161 S CB 1.373 64.534 63.200 -0.066 0.000 1.137 161 S HN 0.519 nan 8.310 nan 0.000 0.470 162 V N -1.041 118.823 119.914 -0.083 0.000 3.467 162 V HA 0.077 4.197 4.120 0.001 0.000 0.275 162 V C 0.761 176.818 176.094 -0.062 0.000 1.230 162 V CA 1.640 63.896 62.300 -0.075 0.000 1.196 162 V CB -2.063 29.729 31.823 -0.053 0.000 0.884 162 V HN 0.789 nan 8.190 nan 0.000 0.548 163 N N -0.375 118.279 118.700 -0.078 0.000 2.205 163 N HA 0.165 4.905 4.740 0.001 0.000 0.201 163 N C 0.558 176.027 175.510 -0.069 0.000 1.128 163 N CA 0.193 53.200 53.050 -0.071 0.000 0.867 163 N CB 0.543 38.970 38.487 -0.100 0.000 0.996 163 N HN 0.595 nan 8.380 nan 0.000 0.503 164 S N -1.064 114.581 115.700 -0.092 0.000 2.666 164 S HA 0.390 4.861 4.470 0.001 0.000 0.279 164 S C 0.320 174.838 174.600 -0.136 0.000 1.149 164 S CA -0.805 57.342 58.200 -0.088 0.000 1.020 164 S CB 0.805 63.958 63.200 -0.077 0.000 1.127 164 S HN 0.248 nan 8.310 nan 0.000 0.537 165 T N -1.303 113.183 114.554 -0.113 0.000 2.928 165 T HA 0.515 4.865 4.350 0.001 0.000 0.284 165 T C 0.561 175.127 174.700 -0.224 0.000 1.008 165 T CA -0.678 61.344 62.100 -0.131 0.000 1.057 165 T CB 0.208 69.064 68.868 -0.020 0.000 1.018 165 T HN 0.316 nan 8.240 nan 0.000 0.493 166 F N 0.710 120.542 119.950 -0.197 0.000 2.091 166 F HA -0.153 4.375 4.527 0.001 0.000 0.299 166 F C 2.427 177.965 175.800 -0.436 0.000 1.103 166 F CA 1.666 59.353 58.000 -0.522 0.000 1.228 166 F CB -0.291 38.056 39.000 -1.088 0.000 0.984 166 F HN 0.613 nan 8.300 nan 0.000 0.477 167 D N 0.011 120.380 120.400 -0.052 0.000 2.108 167 D HA -0.248 4.392 4.640 0.001 0.000 0.190 167 D C 2.166 178.506 176.300 0.067 0.000 0.995 167 D CA 1.548 55.616 54.000 0.113 0.000 0.834 167 D CB -0.801 40.087 40.800 0.146 0.000 0.967 167 D HN 0.321 nan 8.370 nan 0.000 0.446 168 Q N 0.077 119.891 119.800 0.023 0.000 2.065 168 Q HA -0.210 4.130 4.340 0.001 0.000 0.213 168 Q C 2.369 178.381 176.000 0.019 0.000 1.012 168 Q CA 2.193 58.005 55.803 0.016 0.000 0.876 168 Q CB -0.199 28.530 28.738 -0.014 0.000 0.954 168 Q HN 0.146 nan 8.270 nan 0.000 0.413 169 V N 0.643 120.547 119.914 -0.018 0.000 2.324 169 V HA -0.360 3.760 4.120 0.001 0.000 0.250 169 V C 2.216 178.349 176.094 0.066 0.000 1.060 169 V CA 1.876 64.183 62.300 0.011 0.000 1.042 169 V CB -1.411 30.419 31.823 0.012 0.000 0.650 169 V HN 0.525 nan 8.190 nan 0.000 0.450 170 A N 0.376 123.256 122.820 0.100 0.000 1.849 170 A HA -0.212 4.108 4.320 0.001 0.000 0.217 170 A C 2.512 180.165 177.584 0.116 0.000 1.202 170 A CA 2.893 55.023 52.037 0.156 0.000 0.629 170 A CB -1.292 17.882 19.000 0.290 0.000 0.834 170 A HN 0.661 nan 8.150 nan 0.000 0.447 171 A N -0.060 122.824 122.820 0.108 0.000 1.870 171 A HA -0.024 4.296 4.320 0.001 0.000 0.219 171 A C 2.350 179.992 177.584 0.097 0.000 1.224 171 A CA 2.924 55.016 52.037 0.091 0.000 0.650 171 A CB -1.453 17.595 19.000 0.079 0.000 0.836 171 A HN 1.562 nan 8.150 nan 0.000 0.454 172 A N -1.942 120.938 122.820 0.100 0.000 2.208 172 A HA 0.204 4.524 4.320 0.001 0.000 0.202 172 A C 1.515 179.198 177.584 0.165 0.000 1.327 172 A CA 1.838 53.959 52.037 0.140 0.000 0.930 172 A CB -0.745 18.337 19.000 0.138 0.000 0.757 172 A HN 0.545 nan 8.150 nan 0.000 0.507 173 T N -1.804 112.828 114.554 0.129 0.000 3.408 173 T HA 0.470 4.821 4.350 0.001 0.000 0.273 173 T C 1.066 175.846 174.700 0.133 0.000 0.983 173 T CA 0.527 62.711 62.100 0.140 0.000 1.087 173 T CB -0.106 68.806 68.868 0.073 0.000 1.170 173 T HN 0.533 nan 8.240 nan 0.000 0.456 174 A N 0.000 122.875 122.820 0.092 0.000 2.254 174 A HA 0.000 4.320 4.320 0.001 0.000 0.244 174 A CA 0.000 52.080 52.037 0.071 0.000 0.836 174 A CB 0.000 19.027 19.000 0.045 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486