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 3lyk_1_B DATA FIRST_RESID 6 DATA SEQUENCE SLRSVXTLFS NKDDIYCHQV KIVLAEKGVL YENAEVDLQA LPEDLXELNP DATA SEQUENCE YGTVPTLVDR DLVLFNSRII XEYLDERFPH PPLXQVYPVS RAKDRLLXLR DATA SEQUENCE IEQDWYPTLA KAENGTEKEK TSALKQLKEE LLGIAPIFQQ XPYFXNEEFG DATA SEQUENCE LVDCYVAPLL WKLKHLGVEF TGTGSKAIKA YXERVFTRDS FLQSVG 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.579 174.600 -0.034 0.000 1.055 6 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 6 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 7 L N 1.551 122.737 121.223 -0.061 0.000 2.282 7 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 7 L C 0.126 176.977 176.870 -0.032 0.000 1.033 7 L CA -0.548 54.262 54.840 -0.051 0.000 0.807 7 L CB 0.999 42.988 42.059 -0.117 0.000 1.209 7 L HN 0.534 nan 8.230 nan 0.000 0.423 8 R N 1.893 122.395 120.500 0.003 0.000 4.138 8 R HA 0.117 4.457 4.340 -0.000 0.000 0.206 8 R C 0.413 176.736 176.300 0.039 0.000 1.667 8 R CA -0.220 55.888 56.100 0.013 0.000 1.481 8 R CB 0.084 30.393 30.300 0.014 0.000 1.388 8 R HN 0.695 nan 8.270 nan 0.000 0.776 9 S N -0.110 115.616 115.700 0.045 0.000 2.645 9 S HA 0.455 4.925 4.470 -0.000 0.000 0.266 9 S C 0.658 175.308 174.600 0.082 0.000 1.258 9 S CA -0.842 57.413 58.200 0.091 0.000 0.990 9 S CB 1.300 64.571 63.200 0.118 0.000 0.967 9 S HN 0.194 nan 8.310 nan 0.000 0.556 13 L N 3.905 125.142 121.223 0.023 0.000 2.280 13 L HA 0.730 5.070 4.340 -0.000 0.000 0.287 13 L C -1.236 175.596 176.870 -0.064 0.000 1.023 13 L CA -0.334 54.523 54.840 0.028 0.000 0.819 13 L CB 0.059 42.117 42.059 -0.002 0.000 1.212 13 L HN 0.596 nan 8.230 nan 0.000 0.420 14 F N 4.309 124.307 119.950 0.081 0.000 2.445 14 F HA 0.555 5.082 4.527 -0.000 0.000 0.359 14 F C 0.792 176.633 175.800 0.069 0.000 1.101 14 F CA 0.284 58.326 58.000 0.070 0.000 1.177 14 F CB 1.022 40.057 39.000 0.058 0.000 1.110 14 F HN 0.636 nan 8.300 nan 0.000 0.522 15 S N 2.728 118.545 115.700 0.196 0.000 2.625 15 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 15 S C -1.540 173.127 174.600 0.112 0.000 1.161 15 S CA -1.203 57.084 58.200 0.145 0.000 0.820 15 S CB 2.070 65.334 63.200 0.107 0.000 1.137 15 S HN 0.585 nan 8.310 nan 0.000 0.470 16 N N 0.427 119.184 118.700 0.095 0.000 2.342 16 N HA 0.247 4.987 4.740 -0.000 0.000 0.293 16 N C 0.605 176.138 175.510 0.039 0.000 1.026 16 N CA -0.632 52.457 53.050 0.066 0.000 0.857 16 N CB 1.917 40.446 38.487 0.071 0.000 1.256 16 N HN 0.886 nan 8.380 nan 0.000 0.484 17 K N 1.747 122.154 120.400 0.012 0.000 2.362 17 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 17 K C -0.187 176.394 176.600 -0.033 0.000 1.046 17 K CA 1.185 57.457 56.287 -0.026 0.000 0.952 17 K CB 0.275 32.752 32.500 -0.037 0.000 0.753 17 K HN 0.374 nan 8.250 nan 0.000 0.466 18 D N 0.989 121.387 120.400 -0.004 0.000 2.369 18 D HA 0.002 4.641 4.640 -0.000 0.000 0.211 18 D C -0.658 175.652 176.300 0.017 0.000 1.077 18 D CA 0.177 54.177 54.000 -0.001 0.000 0.842 18 D CB 0.194 40.995 40.800 0.001 0.000 0.947 18 D HN 0.327 nan 8.370 nan 0.000 0.509 19 D N 0.787 121.209 120.400 0.037 0.000 2.277 19 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 19 D C 1.288 177.606 176.300 0.030 0.000 1.134 19 D CA -0.337 53.697 54.000 0.057 0.000 0.863 19 D CB 1.184 42.055 40.800 0.119 0.000 1.143 19 D HN -0.116 nan 8.370 nan 0.000 0.458 20 I N 3.813 124.324 120.570 -0.099 0.000 2.361 20 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 20 I C 0.758 176.760 176.117 -0.192 0.000 1.133 20 I CA 1.142 62.321 61.300 -0.201 0.000 1.413 20 I CB 0.020 37.732 38.000 -0.480 0.000 1.073 20 I HN 0.595 nan 8.210 nan 0.000 0.424 21 Y N -0.054 120.300 120.300 0.090 0.000 2.242 21 Y HA -0.222 4.328 4.550 -0.000 0.000 0.291 21 Y C 2.742 178.675 175.900 0.055 0.000 1.137 21 Y CA 1.285 59.425 58.100 0.066 0.000 1.181 21 Y CB -1.260 37.248 38.460 0.081 0.000 0.989 21 Y HN 0.274 nan 8.280 nan 0.000 0.527 22 C N -1.195 118.224 119.300 0.199 0.000 2.440 22 C HA -0.181 4.279 4.460 -0.000 0.000 0.278 22 C C 2.646 177.713 174.990 0.128 0.000 1.295 22 C CA 1.291 60.393 59.018 0.140 0.000 1.738 22 C CB -1.296 26.514 27.740 0.117 0.000 1.987 22 C HN 0.632 nan 8.230 nan 0.000 0.492 23 H N 0.520 119.580 119.070 -0.017 0.000 2.321 23 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 23 H C 2.347 177.643 175.328 -0.053 0.000 1.087 23 H CA 1.501 57.508 56.048 -0.068 0.000 1.319 23 H CB -0.010 29.702 29.762 -0.084 0.000 1.379 23 H HN 0.561 nan 8.280 nan 0.000 0.501 24 Q N -0.031 119.760 119.800 -0.014 0.000 2.045 24 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 24 Q C 2.565 178.562 176.000 -0.005 0.000 0.991 24 Q CA 1.990 57.750 55.803 -0.071 0.000 0.851 24 Q CB -0.051 28.610 28.738 -0.129 0.000 0.911 24 Q HN 0.327 nan 8.270 nan 0.000 0.418 25 V N 1.189 121.118 119.914 0.025 0.000 2.358 25 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 25 V C 2.002 178.080 176.094 -0.027 0.000 1.047 25 V CA 1.864 64.171 62.300 0.011 0.000 1.035 25 V CB -0.435 31.400 31.823 0.020 0.000 0.658 25 V HN 0.312 nan 8.190 nan 0.000 0.452 26 K N -0.156 120.242 120.400 -0.003 0.000 2.147 26 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 26 K C 2.004 178.616 176.600 0.020 0.000 1.049 26 K CA 1.428 57.713 56.287 -0.004 0.000 0.936 26 K CB -0.278 32.254 32.500 0.054 0.000 0.722 26 K HN 0.406 nan 8.250 nan 0.000 0.446 27 I N 0.554 121.146 120.570 0.036 0.000 2.226 27 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 27 I C 2.147 178.317 176.117 0.088 0.000 1.100 27 I CA 1.017 62.353 61.300 0.061 0.000 1.374 27 I CB -0.240 37.818 38.000 0.098 0.000 1.057 27 I HN -0.070 nan 8.210 nan 0.000 0.413 28 V N 1.012 120.968 119.914 0.069 0.000 2.358 28 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 28 V C 2.402 178.509 176.094 0.021 0.000 1.047 28 V CA 1.588 63.930 62.300 0.070 0.000 1.035 28 V CB -0.517 31.344 31.823 0.064 0.000 0.658 28 V HN 0.356 nan 8.190 nan 0.000 0.452 29 L N 0.192 121.393 121.223 -0.038 0.000 2.079 29 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 29 L C 2.647 179.509 176.870 -0.013 0.000 1.081 29 L CA 1.759 56.545 54.840 -0.091 0.000 0.752 29 L CB -0.703 41.180 42.059 -0.294 0.000 0.896 29 L HN 0.371 nan 8.230 nan 0.000 0.433 30 A N -0.985 121.855 122.820 0.032 0.000 1.930 30 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 30 A C 2.219 179.811 177.584 0.014 0.000 1.176 30 A CA 0.902 52.961 52.037 0.036 0.000 0.632 30 A CB -0.262 18.759 19.000 0.034 0.000 0.819 30 A HN 0.283 nan 8.150 nan 0.000 0.445 31 E N 0.535 120.755 120.200 0.034 0.000 2.085 31 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 31 E C 1.481 178.094 176.600 0.020 0.000 0.994 31 E CA 1.095 57.521 56.400 0.043 0.000 0.801 31 E CB -0.177 29.594 29.700 0.118 0.000 0.743 31 E HN 0.408 nan 8.360 nan 0.000 0.453 32 K N -0.656 119.739 120.400 -0.008 0.000 2.432 32 K HA 0.030 4.350 4.320 -0.000 0.000 0.196 32 K C 1.136 177.661 176.600 -0.125 0.000 1.038 32 K CA 0.725 56.976 56.287 -0.059 0.000 0.986 32 K CB 0.128 32.555 32.500 -0.122 0.000 0.782 32 K HN 0.267 nan 8.250 nan 0.000 0.485 33 G N 1.536 110.283 108.800 -0.088 0.000 2.198 33 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 33 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 33 G C -0.012 174.812 174.900 -0.128 0.000 1.042 33 G CA 0.198 45.250 45.100 -0.080 0.000 0.791 33 G HN 0.125 nan 8.290 nan 0.000 0.502 34 V N 1.447 121.261 119.914 -0.167 0.000 2.432 34 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 34 V C 1.114 177.226 176.094 0.030 0.000 1.043 34 V CA -0.569 61.606 62.300 -0.208 0.000 0.925 34 V CB 1.433 33.025 31.823 -0.384 0.000 0.985 34 V HN 0.347 nan 8.190 nan 0.000 0.466 35 L N 7.036 128.266 121.223 0.011 0.000 2.349 35 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 35 L C -0.427 176.521 176.870 0.131 0.000 1.115 35 L CA -0.191 54.666 54.840 0.029 0.000 0.820 35 L CB 0.401 42.441 42.059 -0.033 0.000 1.135 35 L HN 0.797 nan 8.230 nan 0.000 0.445 36 Y N -0.191 120.079 120.300 -0.049 0.000 2.624 36 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 36 Y C -0.903 174.967 175.900 -0.051 0.000 1.155 36 Y CA -1.352 56.725 58.100 -0.037 0.000 1.046 36 Y CB 1.175 39.619 38.460 -0.027 0.000 1.316 36 Y HN 0.547 nan 8.280 nan 0.000 0.457 37 E N 2.085 122.289 120.200 0.005 0.000 2.200 37 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 37 E C -1.236 175.358 176.600 -0.012 0.000 1.015 37 E CA -0.620 55.722 56.400 -0.097 0.000 0.819 37 E CB 0.687 30.343 29.700 -0.074 0.000 1.081 37 E HN 0.697 nan 8.360 nan 0.000 0.397 38 N N 2.855 121.494 118.700 -0.103 0.000 2.430 38 N HA 0.246 4.986 4.740 -0.000 0.000 0.265 38 N C -1.498 173.954 175.510 -0.097 0.000 1.100 38 N CA -0.095 52.951 53.050 -0.007 0.000 0.961 38 N CB 1.192 39.672 38.487 -0.012 0.000 1.075 38 N HN 0.495 nan 8.380 nan 0.000 0.478 39 A N 3.051 125.767 122.820 -0.173 0.000 2.277 39 A HA 0.301 4.621 4.320 -0.000 0.000 0.318 39 A C -0.145 177.399 177.584 -0.067 0.000 1.339 39 A CA -0.672 51.237 52.037 -0.213 0.000 0.875 39 A CB 0.276 18.950 19.000 -0.544 0.000 1.158 39 A HN 0.719 nan 8.150 nan 0.000 0.514 40 E N 1.555 121.747 120.200 -0.012 0.000 2.392 40 E HA 0.352 4.702 4.350 -0.000 0.000 0.264 40 E C -0.218 176.427 176.600 0.075 0.000 1.024 40 E CA 0.246 56.664 56.400 0.031 0.000 0.903 40 E CB 1.025 30.733 29.700 0.012 0.000 0.963 40 E HN 1.025 nan 8.360 nan 0.000 0.432 41 V N 2.021 121.992 119.914 0.096 0.000 2.789 41 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 41 V C -0.857 175.281 176.094 0.073 0.000 1.073 41 V CA -1.009 61.357 62.300 0.110 0.000 0.921 41 V CB 2.033 33.953 31.823 0.163 0.000 1.009 41 V HN 0.718 nan 8.190 nan 0.000 0.426 42 D N 3.745 124.180 120.400 0.058 0.000 2.280 42 D HA 0.333 4.972 4.640 -0.000 0.000 0.243 42 D C 1.105 177.429 176.300 0.040 0.000 1.129 42 D CA -0.188 53.837 54.000 0.042 0.000 0.848 42 D CB 1.852 42.671 40.800 0.032 0.000 1.107 42 D HN 0.692 nan 8.370 nan 0.000 0.471 43 L N 2.878 124.124 121.223 0.039 0.000 2.191 43 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 43 L C 1.858 178.742 176.870 0.024 0.000 1.103 43 L CA 1.043 55.904 54.840 0.035 0.000 0.769 43 L CB -0.218 41.865 42.059 0.041 0.000 0.908 43 L HN 0.432 nan 8.230 nan 0.000 0.438 44 Q N -0.448 119.365 119.800 0.021 0.000 2.204 44 Q HA 0.361 4.700 4.340 -0.000 0.000 0.209 44 Q C 0.203 176.211 176.000 0.012 0.000 0.861 44 Q CA 0.035 55.847 55.803 0.015 0.000 0.971 44 Q CB 0.822 29.568 28.738 0.014 0.000 1.095 44 Q HN 0.380 nan 8.270 nan 0.000 0.486 45 A N 1.052 123.881 122.820 0.015 0.000 3.330 45 A HA 0.297 4.617 4.320 -0.000 0.000 0.256 45 A C -0.662 176.933 177.584 0.018 0.000 1.185 45 A CA -0.578 51.467 52.037 0.013 0.000 0.940 45 A CB -0.025 18.984 19.000 0.015 0.000 1.397 45 A HN 0.233 nan 8.150 nan 0.000 0.678 46 L N 2.072 123.300 121.223 0.009 0.000 2.456 46 L HA 0.323 4.662 4.340 -0.000 0.000 0.272 46 L C -1.549 175.325 176.870 0.006 0.000 1.189 46 L CA -1.355 53.489 54.840 0.006 0.000 0.846 46 L CB 0.391 42.436 42.059 -0.023 0.000 1.111 46 L HN 0.410 nan 8.230 nan 0.000 0.475 47 P HA 0.112 nan 4.420 nan 0.000 0.275 47 P C -0.077 177.214 177.300 -0.014 0.000 1.228 47 P CA -0.386 62.735 63.100 0.035 0.000 0.786 47 P CB 0.959 32.729 31.700 0.116 0.000 0.927 48 E N 0.820 121.016 120.200 -0.006 0.000 2.153 48 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 48 E C 1.309 177.884 176.600 -0.042 0.000 0.988 48 E CA 1.473 57.856 56.400 -0.028 0.000 0.811 48 E CB -0.052 29.640 29.700 -0.013 0.000 0.746 48 E HN 0.612 nan 8.360 nan 0.000 0.466 49 D N 0.664 121.059 120.400 -0.008 0.000 2.178 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 49 D C 1.213 177.411 176.300 -0.170 0.000 0.974 49 D CA 0.263 54.258 54.000 -0.009 0.000 0.841 49 D CB -0.446 40.418 40.800 0.107 0.000 0.953 49 D HN 0.063 nan 8.370 nan 0.000 0.478 53 L N 0.697 121.860 121.223 -0.101 0.000 2.202 53 L HA 0.251 4.590 4.340 -0.000 0.000 0.205 53 L C 0.675 177.517 176.870 -0.046 0.000 1.083 53 L CA 0.579 55.383 54.840 -0.061 0.000 0.790 53 L CB 0.238 42.260 42.059 -0.062 0.000 0.942 53 L HN 0.003 nan 8.230 nan 0.000 0.452 54 N N 0.007 118.635 118.700 -0.121 0.000 2.617 54 N HA 0.183 4.922 4.740 -0.000 0.000 0.263 54 N C -2.057 173.325 175.510 -0.213 0.000 1.074 54 N CA -1.959 51.011 53.050 -0.133 0.000 0.841 54 N CB 1.444 39.829 38.487 -0.170 0.000 1.221 54 N HN -0.200 nan 8.380 nan 0.000 0.529 55 P HA -0.056 nan 4.420 nan 0.000 0.226 55 P C 0.488 177.537 177.300 -0.419 0.000 1.153 55 P CA 0.842 63.743 63.100 -0.331 0.000 0.777 55 P CB 0.087 31.567 31.700 -0.367 0.000 0.794 56 Y N 0.410 120.520 120.300 -0.317 0.000 2.509 56 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 56 Y C 1.967 177.711 175.900 -0.260 0.000 1.133 56 Y CA 0.764 58.679 58.100 -0.307 0.000 1.283 56 Y CB -1.101 37.092 38.460 -0.445 0.000 1.001 56 Y HN 0.025 nan 8.280 nan 0.000 0.555 57 G N 1.622 110.330 108.800 -0.153 0.000 2.323 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 57 G C 0.110 174.952 174.900 -0.097 0.000 1.040 57 G CA 0.499 45.520 45.100 -0.132 0.000 0.942 57 G HN 0.478 nan 8.290 nan 0.000 0.506 58 T N -3.180 111.298 114.554 -0.127 0.000 2.950 58 T HA 0.855 5.205 4.350 -0.000 0.000 0.288 58 T C 0.172 174.868 174.700 -0.006 0.000 1.035 58 T CA -0.333 61.729 62.100 -0.064 0.000 1.028 58 T CB 2.824 71.636 68.868 -0.093 0.000 1.109 58 T HN 1.605 nan 8.240 nan 0.000 0.514 59 V N -1.948 117.999 119.914 0.056 0.000 2.914 59 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 59 V C -2.862 173.313 176.094 0.135 0.000 1.084 59 V CA -2.868 59.502 62.300 0.117 0.000 0.963 59 V CB 1.436 33.344 31.823 0.142 0.000 1.025 59 V HN 0.902 nan 8.190 nan 0.000 0.432 60 P HA 0.334 nan 4.420 nan 0.000 0.275 60 P C -0.456 176.958 177.300 0.191 0.000 1.227 60 P CA 0.275 63.476 63.100 0.168 0.000 0.781 60 P CB 0.927 32.712 31.700 0.142 0.000 0.906 61 T N 3.195 117.889 114.554 0.234 0.000 2.840 61 T HA 0.398 4.748 4.350 -0.000 0.000 0.287 61 T C -0.510 174.362 174.700 0.287 0.000 0.991 61 T CA -0.362 61.894 62.100 0.260 0.000 0.964 61 T CB 0.790 69.779 68.868 0.202 0.000 0.954 61 T HN 0.225 nan 8.240 nan 0.000 0.438 62 L N 5.135 126.473 121.223 0.192 0.000 2.307 62 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 62 L C -1.124 175.832 176.870 0.144 0.000 1.023 62 L CA -0.433 54.495 54.840 0.146 0.000 0.810 62 L CB 1.263 43.373 42.059 0.084 0.000 1.231 62 L HN 0.432 nan 8.230 nan 0.000 0.423 63 V N 4.342 124.358 119.914 0.170 0.000 2.444 63 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 63 V C -1.094 175.073 176.094 0.123 0.000 1.022 63 V CA -0.588 61.806 62.300 0.157 0.000 0.850 63 V CB 1.609 33.578 31.823 0.243 0.000 0.992 63 V HN 0.729 nan 8.190 nan 0.000 0.426 64 D N 4.935 125.390 120.400 0.092 0.000 2.469 64 D HA 0.520 5.160 4.640 -0.000 0.000 0.251 64 D C 0.689 177.038 176.300 0.082 0.000 1.173 64 D CA -0.337 53.726 54.000 0.105 0.000 0.882 64 D CB 1.072 41.955 40.800 0.138 0.000 1.129 64 D HN 0.596 nan 8.370 nan 0.000 0.549 65 R N 2.083 122.632 120.500 0.081 0.000 3.896 65 R HA -0.324 4.016 4.340 -0.000 0.000 0.391 65 R C 0.642 176.976 176.300 0.057 0.000 0.244 65 R CA 2.627 58.766 56.100 0.065 0.000 1.261 65 R CB -1.234 29.101 30.300 0.059 0.000 0.966 65 R HN 0.513 nan 8.270 nan 0.000 0.576 66 D N 0.787 121.213 120.400 0.042 0.000 2.333 66 D HA 0.104 4.744 4.640 -0.000 0.000 0.208 66 D C 0.611 176.924 176.300 0.021 0.000 0.984 66 D CA 0.088 54.108 54.000 0.032 0.000 0.873 66 D CB -0.010 40.805 40.800 0.024 0.000 0.935 66 D HN 0.139 nan 8.370 nan 0.000 0.521 67 L N 1.497 122.726 121.223 0.009 0.000 2.360 67 L HA 0.313 4.653 4.340 -0.000 0.000 0.276 67 L C -0.868 175.991 176.870 -0.018 0.000 1.121 67 L CA -0.417 54.402 54.840 -0.034 0.000 0.845 67 L CB 1.183 43.188 42.059 -0.090 0.000 1.143 67 L HN -0.150 nan 8.230 nan 0.000 0.452 68 V N 7.106 127.010 119.914 -0.016 0.000 2.378 68 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 68 V C -0.032 176.052 176.094 -0.017 0.000 1.016 68 V CA -0.531 61.789 62.300 0.034 0.000 0.840 68 V CB 1.338 33.221 31.823 0.099 0.000 0.994 68 V HN 0.622 nan 8.190 nan 0.000 0.431 69 L N 5.900 127.102 121.223 -0.034 0.000 2.346 69 L HA 0.770 5.109 4.340 -0.000 0.000 0.274 69 L C -0.583 176.297 176.870 0.016 0.000 1.007 69 L CA -0.487 54.263 54.840 -0.150 0.000 0.818 69 L CB 1.870 43.792 42.059 -0.227 0.000 1.284 69 L HN 0.713 nan 8.230 nan 0.000 0.424 70 F N -0.232 119.697 119.950 -0.034 0.000 2.706 70 F HA 0.598 5.125 4.527 -0.000 0.000 0.328 70 F C -0.237 175.530 175.800 -0.054 0.000 1.123 70 F CA -1.283 56.700 58.000 -0.027 0.000 0.978 70 F CB 1.102 40.086 39.000 -0.026 0.000 1.404 70 F HN 0.587 nan 8.300 nan 0.000 0.497 71 N N 0.475 119.273 118.700 0.164 0.000 3.996 71 N HA -0.195 4.545 4.740 -0.000 0.000 0.296 71 N C 0.625 176.140 175.510 0.008 0.000 2.150 71 N CA 0.681 53.741 53.050 0.018 0.000 2.698 71 N CB 0.138 38.586 38.487 -0.065 0.000 0.443 71 N HN 1.155 nan 8.380 nan 0.000 0.615 72 S N 4.042 119.758 115.700 0.026 0.000 2.406 72 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 72 S C 1.822 176.467 174.600 0.075 0.000 1.020 72 S CA 1.260 59.504 58.200 0.072 0.000 0.965 72 S CB -0.059 63.220 63.200 0.132 0.000 0.798 72 S HN 0.748 nan 8.310 nan 0.000 0.488 73 R N 1.240 121.791 120.500 0.084 0.000 2.081 73 R HA 0.015 4.354 4.340 -0.000 0.000 0.235 73 R C 2.234 178.571 176.300 0.061 0.000 1.131 73 R CA 1.708 57.878 56.100 0.116 0.000 0.960 73 R CB -0.487 29.888 30.300 0.126 0.000 0.856 73 R HN 0.515 nan 8.270 nan 0.000 0.436 74 I N 1.061 121.637 120.570 0.010 0.000 2.252 74 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 74 I C 1.534 177.672 176.117 0.036 0.000 1.102 74 I CA 0.635 61.926 61.300 -0.016 0.000 1.385 74 I CB -0.168 37.766 38.000 -0.111 0.000 1.064 74 I HN 0.148 nan 8.210 nan 0.000 0.414 78 Y N 2.846 123.137 120.300 -0.016 0.000 2.114 78 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 78 Y C 2.002 177.897 175.900 -0.009 0.000 1.165 78 Y CA 2.033 60.116 58.100 -0.028 0.000 1.148 78 Y CB -0.265 38.179 38.460 -0.027 0.000 0.972 78 Y HN -0.001 nan 8.280 nan 0.000 0.504 79 L N -0.264 120.904 121.223 -0.091 0.000 2.056 79 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 79 L C 2.224 179.076 176.870 -0.031 0.000 1.078 79 L CA 1.712 56.515 54.840 -0.063 0.000 0.749 79 L CB -0.633 41.501 42.059 0.125 0.000 0.901 79 L HN 0.184 nan 8.230 nan 0.000 0.433 80 D N 0.031 120.418 120.400 -0.022 0.000 2.144 80 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 80 D C 2.064 178.302 176.300 -0.104 0.000 0.984 80 D CA 1.223 55.207 54.000 -0.028 0.000 0.834 80 D CB 0.212 41.005 40.800 -0.011 0.000 0.955 80 D HN 0.305 nan 8.370 nan 0.000 0.465 81 E N -0.424 119.685 120.200 -0.152 0.000 2.072 81 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 81 E C 2.194 178.608 176.600 -0.310 0.000 0.982 81 E CA 0.475 56.761 56.400 -0.190 0.000 0.803 81 E CB -0.010 29.607 29.700 -0.138 0.000 0.755 81 E HN 0.154 nan 8.360 nan 0.000 0.453 82 R N 0.123 120.312 120.500 -0.519 0.000 2.090 82 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 82 R C -0.078 175.716 176.300 -0.843 0.000 1.110 82 R CA 0.823 56.447 56.100 -0.793 0.000 0.973 82 R CB 0.190 29.713 30.300 -1.295 0.000 0.869 82 R HN -0.019 nan 8.270 nan 0.000 0.440 83 F N 0.460 120.282 119.950 -0.214 0.000 2.363 83 F HA 0.396 4.923 4.527 -0.000 0.000 0.366 83 F C -1.902 173.792 175.800 -0.177 0.000 1.083 83 F CA -2.955 54.954 58.000 -0.153 0.000 1.176 83 F CB 1.868 40.801 39.000 -0.111 0.000 1.432 83 F HN -0.071 nan 8.300 nan 0.000 0.482 84 P HA -0.101 nan 4.420 nan 0.000 0.220 84 P C -0.401 176.674 177.300 -0.376 0.000 1.148 84 P CA 1.406 64.298 63.100 -0.347 0.000 0.803 84 P CB 0.069 31.423 31.700 -0.576 0.000 0.782 85 H N -0.295 118.815 119.070 0.068 0.000 2.459 85 H HA 0.324 4.880 4.556 -0.000 0.000 0.332 85 H C -2.053 173.306 175.328 0.052 0.000 1.094 85 H CA -2.423 53.656 56.048 0.051 0.000 1.224 85 H CB 0.549 30.335 29.762 0.040 0.000 1.449 85 H HN 0.055 nan 8.280 nan 0.000 0.484 86 P HA 0.117 nan 4.420 nan 0.000 0.277 86 P C -2.753 174.606 177.300 0.097 0.000 1.240 86 P CA -1.857 61.334 63.100 0.151 0.000 0.798 86 P CB 0.771 32.537 31.700 0.109 0.000 0.979 87 P HA 0.196 nan 4.420 nan 0.000 0.276 87 P C -0.222 177.104 177.300 0.043 0.000 1.243 87 P CA 0.344 63.463 63.100 0.032 0.000 0.768 87 P CB 0.680 32.395 31.700 0.024 0.000 0.856 91 V N -0.747 119.106 119.914 -0.102 0.000 2.685 91 V HA 0.056 4.176 4.120 -0.000 0.000 0.244 91 V C -0.030 175.825 176.094 -0.400 0.000 1.054 91 V CA 1.274 63.380 62.300 -0.323 0.000 1.076 91 V CB -0.056 31.444 31.823 -0.538 0.000 0.725 91 V HN 0.465 nan 8.190 nan 0.000 0.467 92 Y N 0.897 121.192 120.300 -0.009 0.000 2.310 92 Y HA 0.347 4.897 4.550 -0.000 0.000 0.326 92 Y C -1.201 174.689 175.900 -0.015 0.000 1.151 92 Y CA -2.486 55.608 58.100 -0.011 0.000 1.195 92 Y CB 0.428 38.883 38.460 -0.008 0.000 1.210 92 Y HN -0.016 nan 8.280 nan 0.000 0.483 93 P HA -0.142 nan 4.420 nan 0.000 0.218 93 P C 1.404 178.732 177.300 0.045 0.000 1.149 93 P CA 1.154 64.286 63.100 0.054 0.000 0.817 93 P CB 0.301 32.025 31.700 0.041 0.000 0.785 94 V N 0.317 120.267 119.914 0.060 0.000 2.307 94 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 94 V C 2.615 178.722 176.094 0.022 0.000 1.045 94 V CA 2.269 64.585 62.300 0.027 0.000 1.024 94 V CB -1.479 30.354 31.823 0.016 0.000 0.651 94 V HN 0.150 nan 8.190 nan 0.000 0.449 95 S N -0.243 115.485 115.700 0.047 0.000 2.370 95 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 95 S C 2.082 176.691 174.600 0.014 0.000 1.033 95 S CA 1.622 59.843 58.200 0.035 0.000 1.011 95 S CB -0.328 62.913 63.200 0.070 0.000 0.852 95 S HN 0.545 nan 8.310 nan 0.000 0.457 96 R N 1.233 121.743 120.500 0.016 0.000 2.081 96 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 96 R C 2.568 178.853 176.300 -0.024 0.000 1.131 96 R CA 1.317 57.412 56.100 -0.009 0.000 0.960 96 R CB -0.489 29.803 30.300 -0.014 0.000 0.856 96 R HN 0.412 nan 8.270 nan 0.000 0.436 97 A N 1.582 124.390 122.820 -0.019 0.000 1.898 97 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 97 A C 1.857 179.415 177.584 -0.044 0.000 1.181 97 A CA 1.160 53.178 52.037 -0.032 0.000 0.620 97 A CB -0.193 18.792 19.000 -0.024 0.000 0.819 97 A HN 0.142 nan 8.150 nan 0.000 0.442 98 K N -0.185 120.194 120.400 -0.036 0.000 2.057 98 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 98 K C 1.421 177.986 176.600 -0.059 0.000 1.049 98 K CA 1.537 57.797 56.287 -0.045 0.000 0.931 98 K CB -0.367 32.113 32.500 -0.034 0.000 0.714 98 K HN 0.393 nan 8.250 nan 0.000 0.440 99 D N 0.594 120.963 120.400 -0.052 0.000 2.117 99 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 99 D C 2.024 178.249 176.300 -0.125 0.000 0.987 99 D CA 0.974 54.931 54.000 -0.071 0.000 0.829 99 D CB -0.102 40.669 40.800 -0.050 0.000 0.961 99 D HN 0.149 nan 8.370 nan 0.000 0.460 100 R N -0.151 120.284 120.500 -0.110 0.000 2.081 100 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 100 R C 2.212 178.413 176.300 -0.166 0.000 1.131 100 R CA 0.563 56.580 56.100 -0.137 0.000 0.960 100 R CB -0.408 29.837 30.300 -0.091 0.000 0.856 100 R HN 0.149 nan 8.270 nan 0.000 0.436 101 L N 0.990 122.135 121.223 -0.130 0.000 2.056 101 L HA -0.044 4.295 4.340 -0.000 0.000 0.207 101 L C 0.903 177.668 176.870 -0.174 0.000 1.078 101 L CA 1.185 55.946 54.840 -0.132 0.000 0.749 101 L CB -0.440 41.562 42.059 -0.096 0.000 0.901 101 L HN 0.015 nan 8.230 nan 0.000 0.433 105 R N 0.399 120.739 120.500 -0.267 0.000 2.075 105 R HA 0.119 4.459 4.340 -0.000 0.000 0.232 105 R C 2.020 178.078 176.300 -0.404 0.000 1.126 105 R CA 2.029 57.960 56.100 -0.281 0.000 0.963 105 R CB -0.345 29.791 30.300 -0.273 0.000 0.858 105 R HN 0.412 nan 8.270 nan 0.000 0.435 106 I N 0.865 121.139 120.570 -0.493 0.000 2.127 106 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 106 I C 2.725 178.656 176.117 -0.311 0.000 1.075 106 I CA 1.364 62.348 61.300 -0.527 0.000 1.334 106 I CB -0.314 37.444 38.000 -0.403 0.000 1.040 106 I HN 0.213 nan 8.210 nan 0.000 0.405 107 E N 0.505 120.484 120.200 -0.369 0.000 2.077 107 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 107 E C 2.162 178.725 176.600 -0.061 0.000 0.989 107 E CA 1.650 57.825 56.400 -0.375 0.000 0.800 107 E CB -0.008 29.597 29.700 -0.159 0.000 0.746 107 E HN 0.524 nan 8.360 nan 0.000 0.452 108 Q N -0.262 119.494 119.800 -0.072 0.000 2.062 108 Q HA -0.122 4.218 4.340 -0.000 0.000 0.196 108 Q C 1.505 177.530 176.000 0.043 0.000 0.967 108 Q CA 1.602 57.403 55.803 -0.003 0.000 0.832 108 Q CB 0.254 28.966 28.738 -0.044 0.000 0.899 108 Q HN 0.165 nan 8.270 nan 0.000 0.442 109 D N -1.375 119.016 120.400 -0.015 0.000 2.201 109 D HA -0.086 4.554 4.640 -0.000 0.000 0.209 109 D C 1.376 177.857 176.300 0.301 0.000 0.961 109 D CA 0.738 54.772 54.000 0.055 0.000 0.861 109 D CB -0.080 40.655 40.800 -0.108 0.000 0.997 109 D HN 0.342 nan 8.370 nan 0.000 0.486 110 W N 0.097 121.492 121.300 0.158 0.000 2.574 110 W HA 0.070 4.730 4.660 -0.000 0.000 0.282 110 W C 2.011 178.714 176.519 0.306 0.000 1.197 110 W CA -0.185 57.292 57.345 0.220 0.000 1.376 110 W CB -1.385 28.219 29.460 0.240 0.000 1.091 110 W HN -0.008 nan 8.180 nan 0.000 0.569 111 Y N 0.798 121.287 120.300 0.315 0.000 2.151 111 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 111 Y C -0.303 175.700 175.900 0.173 0.000 1.166 111 Y CA 1.061 59.289 58.100 0.213 0.000 1.163 111 Y CB -2.380 36.197 38.460 0.195 0.000 0.974 111 Y HN -0.043 nan 8.280 nan 0.000 0.511 112 P HA -0.074 nan 4.420 nan 0.000 0.219 112 P C 1.596 178.995 177.300 0.164 0.000 1.150 112 P CA 2.054 65.281 63.100 0.211 0.000 0.814 112 P CB -0.059 31.748 31.700 0.179 0.000 0.787 113 T N 0.183 114.847 114.554 0.184 0.000 2.746 113 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 113 T C 1.674 176.432 174.700 0.097 0.000 1.039 113 T CA 0.935 63.117 62.100 0.136 0.000 1.142 113 T CB -0.934 68.027 68.868 0.155 0.000 0.866 113 T HN 0.002 nan 8.240 nan 0.000 0.444 114 L N 1.616 122.902 121.223 0.105 0.000 2.042 114 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 114 L C 2.625 179.512 176.870 0.027 0.000 1.076 114 L CA 1.921 56.786 54.840 0.041 0.000 0.749 114 L CB -1.072 40.980 42.059 -0.013 0.000 0.893 114 L HN 0.234 nan 8.230 nan 0.000 0.432 115 A N -0.786 122.064 122.820 0.050 0.000 1.933 115 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 115 A C 2.461 180.073 177.584 0.048 0.000 1.175 115 A CA 1.963 54.030 52.037 0.050 0.000 0.628 115 A CB -0.631 18.420 19.000 0.084 0.000 0.814 115 A HN 0.506 nan 8.150 nan 0.000 0.444 116 K N -0.366 120.068 120.400 0.057 0.000 2.063 116 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 116 K C 2.090 178.708 176.600 0.030 0.000 1.048 116 K CA 1.213 57.528 56.287 0.046 0.000 0.928 116 K CB -0.310 32.223 32.500 0.054 0.000 0.713 116 K HN 0.392 nan 8.250 nan 0.000 0.442 117 A N 0.899 123.735 122.820 0.025 0.000 2.070 117 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 117 A C 1.567 179.153 177.584 0.003 0.000 1.159 117 A CA 1.521 53.563 52.037 0.009 0.000 0.656 117 A CB -0.242 18.759 19.000 0.003 0.000 0.800 117 A HN 0.464 nan 8.150 nan 0.000 0.453 118 E N -0.860 119.344 120.200 0.008 0.000 2.251 118 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 118 E C 0.566 177.171 176.600 0.009 0.000 0.964 118 E CA 0.534 56.937 56.400 0.004 0.000 0.868 118 E CB 0.098 29.800 29.700 0.003 0.000 0.828 118 E HN 0.508 nan 8.360 nan 0.000 0.481 119 N N 0.215 118.926 118.700 0.017 0.000 2.171 119 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 119 N C 0.388 175.910 175.510 0.020 0.000 1.184 119 N CA 0.184 53.245 53.050 0.020 0.000 0.888 119 N CB 1.207 39.710 38.487 0.028 0.000 1.038 119 N HN -0.004 nan 8.380 nan 0.000 0.517 120 G N 0.541 109.352 108.800 0.019 0.000 2.563 120 G HA2 0.314 4.274 3.960 -0.000 0.000 0.283 120 G HA3 0.314 4.274 3.960 -0.000 0.000 0.283 120 G C 0.377 175.285 174.900 0.013 0.000 1.309 120 G CA -0.184 44.927 45.100 0.019 0.000 1.022 120 G HN 0.142 nan 8.290 nan 0.000 0.501 121 T N -2.072 112.489 114.554 0.012 0.000 2.766 121 T HA 0.174 4.524 4.350 -0.000 0.000 0.295 121 T C 1.122 175.826 174.700 0.005 0.000 1.024 121 T CA -0.026 62.079 62.100 0.008 0.000 1.018 121 T CB 1.027 69.900 68.868 0.009 0.000 1.002 121 T HN 0.404 nan 8.240 nan 0.000 0.532 122 E N 1.133 121.335 120.200 0.002 0.000 2.118 122 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 122 E C 2.048 178.647 176.600 -0.002 0.000 0.992 122 E CA 1.584 57.983 56.400 -0.001 0.000 0.804 122 E CB -0.265 29.433 29.700 -0.003 0.000 0.741 122 E HN 0.866 nan 8.360 nan 0.000 0.458 123 K N 0.777 121.178 120.400 0.001 0.000 2.155 123 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 123 K C 2.098 178.701 176.600 0.005 0.000 1.052 123 K CA 0.953 57.242 56.287 0.002 0.000 0.948 123 K CB -0.112 32.390 32.500 0.004 0.000 0.728 123 K HN 0.054 nan 8.250 nan 0.000 0.448 124 E N 1.703 121.908 120.200 0.009 0.000 2.031 124 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 124 E C 1.871 178.477 176.600 0.010 0.000 0.994 124 E CA 1.355 57.763 56.400 0.013 0.000 0.800 124 E CB 0.012 29.722 29.700 0.018 0.000 0.752 124 E HN 0.255 nan 8.360 nan 0.000 0.447 125 K N 0.083 120.486 120.400 0.005 0.000 2.001 125 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 125 K C 2.328 178.923 176.600 -0.009 0.000 1.050 125 K CA 1.986 58.273 56.287 -0.001 0.000 0.934 125 K CB -0.424 32.073 32.500 -0.006 0.000 0.718 125 K HN 0.105 nan 8.250 nan 0.000 0.443 126 T N 0.567 115.115 114.554 -0.011 0.000 2.759 126 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 126 T C 2.087 176.779 174.700 -0.013 0.000 1.042 126 T CA 1.747 63.837 62.100 -0.017 0.000 1.140 126 T CB -0.266 68.593 68.868 -0.015 0.000 0.864 126 T HN 0.323 nan 8.240 nan 0.000 0.455 127 S N 1.194 116.893 115.700 -0.003 0.000 2.371 127 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 127 S C 2.427 177.031 174.600 0.007 0.000 1.029 127 S CA 1.090 59.293 58.200 0.004 0.000 0.978 127 S CB -0.508 62.698 63.200 0.011 0.000 0.833 127 S HN 0.481 nan 8.310 nan 0.000 0.466 128 A N 1.930 124.756 122.820 0.010 0.000 1.877 128 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 128 A C 2.302 179.884 177.584 -0.002 0.000 1.186 128 A CA 1.575 53.622 52.037 0.016 0.000 0.620 128 A CB -0.997 18.017 19.000 0.023 0.000 0.822 128 A HN 0.588 nan 8.150 nan 0.000 0.443 129 L N -0.843 120.368 121.223 -0.019 0.000 2.042 129 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 129 L C 2.661 179.497 176.870 -0.056 0.000 1.076 129 L CA 2.092 56.905 54.840 -0.046 0.000 0.749 129 L CB -0.460 41.562 42.059 -0.061 0.000 0.893 129 L HN 0.451 nan 8.230 nan 0.000 0.432 130 K N -0.238 120.139 120.400 -0.040 0.000 2.057 130 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 130 K C 2.264 178.853 176.600 -0.018 0.000 1.050 130 K CA 1.239 57.505 56.287 -0.035 0.000 0.935 130 K CB -0.032 32.456 32.500 -0.021 0.000 0.715 130 K HN 0.223 nan 8.250 nan 0.000 0.439 131 Q N 0.437 120.235 119.800 -0.003 0.000 2.050 131 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 131 Q C 2.139 178.135 176.000 -0.006 0.000 0.980 131 Q CA 1.530 57.342 55.803 0.014 0.000 0.840 131 Q CB -0.043 28.716 28.738 0.036 0.000 0.898 131 Q HN 0.380 nan 8.270 nan 0.000 0.424 132 L N 0.520 121.722 121.223 -0.036 0.000 2.046 132 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 132 L C 2.678 179.500 176.870 -0.080 0.000 1.077 132 L CA 1.342 56.116 54.840 -0.109 0.000 0.747 132 L CB -0.380 41.621 42.059 -0.096 0.000 0.896 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 K N 0.291 120.668 120.400 -0.040 0.000 2.009 133 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 133 K C 1.949 178.596 176.600 0.077 0.000 1.049 133 K CA 1.829 58.119 56.287 0.006 0.000 0.929 133 K CB -0.013 32.415 32.500 -0.121 0.000 0.714 133 K HN 0.309 nan 8.250 nan 0.000 0.440 134 E N 0.231 120.450 120.200 0.033 0.000 2.038 134 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 134 E C 2.094 178.731 176.600 0.062 0.000 1.000 134 E CA 1.628 58.059 56.400 0.051 0.000 0.803 134 E CB -0.021 29.703 29.700 0.040 0.000 0.750 134 E HN 0.365 nan 8.360 nan 0.000 0.448 135 E N 0.544 120.766 120.200 0.036 0.000 2.058 135 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 135 E C 2.150 178.764 176.600 0.024 0.000 0.997 135 E CA 0.898 57.331 56.400 0.054 0.000 0.801 135 E CB -0.030 29.699 29.700 0.049 0.000 0.746 135 E HN 0.168 nan 8.360 nan 0.000 0.450 136 L N 0.385 121.557 121.223 -0.085 0.000 2.046 136 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 136 L C 2.376 179.277 176.870 0.050 0.000 1.077 136 L CA 0.836 55.637 54.840 -0.065 0.000 0.747 136 L CB -0.289 41.721 42.059 -0.082 0.000 0.896 136 L HN 0.194 nan 8.230 nan 0.000 0.432 137 L N -0.604 120.689 121.223 0.116 0.000 2.042 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 137 L C 2.657 179.577 176.870 0.084 0.000 1.076 137 L CA 1.466 56.371 54.840 0.109 0.000 0.749 137 L CB -1.234 40.914 42.059 0.148 0.000 0.893 137 L HN 0.372 nan 8.230 nan 0.000 0.432 138 G N 1.191 110.043 108.800 0.088 0.000 2.469 138 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 138 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 138 G C 1.293 176.240 174.900 0.078 0.000 1.136 138 G CA 1.194 46.343 45.100 0.083 0.000 0.759 138 G HN 0.565 nan 8.290 nan 0.000 0.562 139 I N -1.203 119.430 120.570 0.106 0.000 3.812 139 I HA 0.576 4.745 4.170 -0.000 0.000 0.320 139 I C 2.350 178.463 176.117 -0.006 0.000 1.276 139 I CA -0.090 61.247 61.300 0.062 0.000 1.164 139 I CB -0.139 37.958 38.000 0.161 0.000 1.009 139 I HN 0.044 nan 8.210 nan 0.000 0.431 140 A N 2.140 125.004 122.820 0.073 0.000 1.927 140 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 140 A C 0.360 177.991 177.584 0.078 0.000 1.185 140 A CA 2.080 54.201 52.037 0.141 0.000 0.639 140 A CB -2.146 16.911 19.000 0.096 0.000 0.820 140 A HN 0.434 nan 8.150 nan 0.000 0.451 141 P HA -0.147 nan 4.420 nan 0.000 0.218 141 P C 1.133 178.349 177.300 -0.139 0.000 1.146 141 P CA 0.836 63.909 63.100 -0.045 0.000 0.813 141 P CB -0.153 31.518 31.700 -0.048 0.000 0.778 142 I N -1.640 118.747 120.570 -0.305 0.000 2.181 142 I HA -0.274 3.896 4.170 -0.000 0.000 0.247 142 I C 1.787 177.564 176.117 -0.568 0.000 1.081 142 I CA 1.843 62.797 61.300 -0.577 0.000 1.340 142 I CB -0.965 36.429 38.000 -1.009 0.000 1.036 142 I HN -0.082 nan 8.210 nan 0.000 0.417 143 F N 0.031 119.871 119.950 -0.183 0.000 2.615 143 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 143 F C 2.428 178.173 175.800 -0.092 0.000 1.124 143 F CA 0.661 58.575 58.000 -0.142 0.000 1.451 143 F CB -0.933 37.989 39.000 -0.130 0.000 1.103 143 F HN 0.243 nan 8.300 nan 0.000 0.569 144 Q N 1.787 121.624 119.800 0.061 0.000 2.439 144 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 144 Q C 0.299 176.300 176.000 0.001 0.000 0.978 144 Q CA 0.690 56.509 55.803 0.027 0.000 0.897 144 Q CB -0.334 28.408 28.738 0.007 0.000 0.956 144 Q HN 0.550 nan 8.270 nan 0.000 0.483 148 Y N -0.341 120.174 120.300 0.358 0.000 2.596 148 Y HA 0.542 5.092 4.550 -0.000 0.000 0.326 148 Y C 1.010 177.117 175.900 0.344 0.000 1.167 148 Y CA -1.064 57.338 58.100 0.503 0.000 1.246 148 Y CB 0.398 39.095 38.460 0.395 0.000 1.347 148 Y HN -0.169 nan 8.280 nan 0.000 0.515 152 E N 0.508 120.810 120.200 0.171 0.000 2.158 152 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 152 E C -0.253 176.532 176.600 0.308 0.000 0.982 152 E CA 1.293 57.818 56.400 0.208 0.000 0.823 152 E CB 0.445 30.223 29.700 0.131 0.000 0.766 152 E HN 0.412 nan 8.360 nan 0.000 0.468 153 E N -0.136 120.181 120.200 0.195 0.000 2.299 153 E HA 0.221 4.571 4.350 -0.000 0.000 0.265 153 E C -0.651 175.826 176.600 -0.204 0.000 0.911 153 E CA -1.046 55.377 56.400 0.038 0.000 0.789 153 E CB 1.321 31.042 29.700 0.035 0.000 1.246 153 E HN -0.086 nan 8.360 nan 0.000 0.427 154 F N 0.922 120.387 119.950 -0.808 0.000 2.529 154 F HA 0.403 4.930 4.527 -0.000 0.000 0.365 154 F C 0.571 176.245 175.800 -0.211 0.000 1.102 154 F CA 0.926 58.477 58.000 -0.747 0.000 1.271 154 F CB 0.509 39.080 39.000 -0.715 0.000 1.120 154 F HN 0.422 nan 8.300 nan 0.000 0.579 155 G N 4.792 113.180 108.800 -0.687 0.000 2.706 155 G HA2 0.252 4.212 3.960 -0.000 0.000 0.307 155 G HA3 0.252 4.212 3.960 -0.000 0.000 0.307 155 G C -0.038 174.616 174.900 -0.410 0.000 1.307 155 G CA -0.693 44.185 45.100 -0.371 0.000 0.790 155 G HN 0.680 nan 8.290 nan 0.000 0.503 156 L N 0.221 121.357 121.223 -0.146 0.000 2.127 156 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 156 L C 2.965 179.860 176.870 0.042 0.000 1.089 156 L CA 0.832 55.658 54.840 -0.023 0.000 0.757 156 L CB -0.607 41.482 42.059 0.050 0.000 0.899 156 L HN 0.313 nan 8.230 nan 0.000 0.434 157 V N -0.212 119.685 119.914 -0.028 0.000 2.332 157 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 157 V C 2.090 178.219 176.094 0.058 0.000 1.055 157 V CA 1.939 64.235 62.300 -0.008 0.000 1.038 157 V CB -0.573 31.260 31.823 0.016 0.000 0.651 157 V HN 0.489 nan 8.190 nan 0.000 0.450 158 D N -0.378 120.014 120.400 -0.014 0.000 2.178 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 158 D C 2.070 178.425 176.300 0.092 0.000 0.980 158 D CA 1.677 55.718 54.000 0.069 0.000 0.842 158 D CB -0.205 40.474 40.800 -0.201 0.000 0.948 158 D HN 0.488 nan 8.370 nan 0.000 0.472 159 C N 0.390 119.689 119.300 -0.001 0.000 2.437 159 C HA -0.101 4.359 4.460 -0.000 0.000 0.283 159 C C 2.336 177.403 174.990 0.128 0.000 1.424 159 C CA 0.005 59.084 59.018 0.101 0.000 1.782 159 C CB -1.382 26.399 27.740 0.069 0.000 1.833 159 C HN 0.317 nan 8.230 nan 0.000 0.532 160 Y N -0.194 120.146 120.300 0.067 0.000 2.343 160 Y HA 0.014 4.564 4.550 -0.000 0.000 0.294 160 Y C 2.476 178.517 175.900 0.235 0.000 1.122 160 Y CA 0.967 59.149 58.100 0.137 0.000 1.173 160 Y CB -0.555 37.897 38.460 -0.015 0.000 1.077 160 Y HN 0.064 nan 8.280 nan 0.000 0.542 161 V N -0.436 119.662 119.914 0.307 0.000 2.323 161 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 161 V C 2.491 178.829 176.094 0.407 0.000 1.041 161 V CA 1.616 64.096 62.300 0.300 0.000 1.025 161 V CB -1.351 30.515 31.823 0.072 0.000 0.656 161 V HN 0.385 nan 8.190 nan 0.000 0.451 162 A N 0.698 123.771 122.820 0.422 0.000 1.883 162 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 162 A C 0.533 178.446 177.584 0.548 0.000 1.186 162 A CA 2.193 54.515 52.037 0.476 0.000 0.624 162 A CB -1.920 17.334 19.000 0.423 0.000 0.822 162 A HN 0.526 nan 8.150 nan 0.000 0.444 163 P HA -0.118 nan 4.420 nan 0.000 0.218 163 P C 1.668 179.167 177.300 0.330 0.000 1.149 163 P CA 0.833 64.069 63.100 0.228 0.000 0.817 163 P CB -0.044 31.612 31.700 -0.073 0.000 0.785 164 L N -1.368 120.019 121.223 0.274 0.000 2.072 164 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 164 L C 2.102 179.154 176.870 0.304 0.000 1.079 164 L CA 1.448 56.409 54.840 0.202 0.000 0.752 164 L CB -0.692 41.518 42.059 0.252 0.000 0.906 164 L HN -0.136 nan 8.230 nan 0.000 0.436 165 L N -1.193 120.287 121.223 0.428 0.000 2.083 165 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 165 L C 2.483 179.744 176.870 0.651 0.000 1.083 165 L CA 1.587 56.731 54.840 0.507 0.000 0.752 165 L CB -0.847 41.516 42.059 0.506 0.000 0.899 165 L HN 0.598 nan 8.230 nan 0.000 0.433 166 W N 1.866 123.460 121.300 0.490 0.000 2.335 166 W HA -0.252 4.408 4.660 -0.000 0.000 0.311 166 W C 2.310 179.018 176.519 0.315 0.000 1.213 166 W CA 1.614 59.133 57.345 0.289 0.000 1.274 166 W CB -0.004 29.644 29.460 0.313 0.000 1.148 166 W HN 0.112 nan 8.180 nan 0.000 0.498 167 K N 0.143 120.732 120.400 0.314 0.000 2.057 167 K HA -0.174 4.145 4.320 -0.000 0.000 0.206 167 K C 2.123 178.763 176.600 0.066 0.000 1.050 167 K CA 1.525 57.878 56.287 0.111 0.000 0.935 167 K CB -0.584 31.971 32.500 0.092 0.000 0.715 167 K HN 0.234 nan 8.250 nan 0.000 0.439 168 L N 1.117 122.409 121.223 0.115 0.000 2.017 168 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 168 L C 2.605 179.473 176.870 -0.002 0.000 1.073 168 L CA 1.342 56.219 54.840 0.060 0.000 0.745 168 L CB -0.446 41.687 42.059 0.122 0.000 0.894 168 L HN 0.187 nan 8.230 nan 0.000 0.432 169 K N -0.146 120.276 120.400 0.037 0.000 2.059 169 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 169 K C 1.857 178.232 176.600 -0.374 0.000 1.050 169 K CA 2.017 58.220 56.287 -0.140 0.000 0.927 169 K CB -0.131 32.284 32.500 -0.142 0.000 0.714 169 K HN 0.391 nan 8.250 nan 0.000 0.447 170 H N -0.563 118.336 119.070 -0.285 0.000 2.547 170 H HA 0.092 4.648 4.556 -0.000 0.000 0.266 170 H C 0.949 176.171 175.328 -0.176 0.000 0.988 170 H CA 0.489 56.364 56.048 -0.289 0.000 1.147 170 H CB 0.239 29.745 29.762 -0.427 0.000 1.365 170 H HN 0.131 nan 8.280 nan 0.000 0.589 171 L N -1.093 120.085 121.223 -0.075 0.000 2.607 171 L HA 0.252 4.592 4.340 -0.000 0.000 0.228 171 L C 1.353 178.168 176.870 -0.092 0.000 1.123 171 L CA 0.482 55.283 54.840 -0.065 0.000 0.890 171 L CB 0.540 42.571 42.059 -0.047 0.000 1.103 171 L HN 0.515 nan 8.230 nan 0.000 0.468 172 G N -0.361 108.362 108.800 -0.128 0.000 2.179 172 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 172 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 172 G C 0.317 175.123 174.900 -0.156 0.000 0.990 172 G CA -0.078 44.943 45.100 -0.132 0.000 0.646 172 G HN 0.034 nan 8.290 nan 0.000 0.517 173 V N 1.236 121.039 119.914 -0.186 0.000 2.617 173 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 173 V C 0.524 176.427 176.094 -0.318 0.000 1.040 173 V CA 0.844 62.965 62.300 -0.299 0.000 1.149 173 V CB 1.079 32.683 31.823 -0.365 0.000 0.914 173 V HN 0.429 nan 8.190 nan 0.000 0.487 174 E N 3.925 123.907 120.200 -0.363 0.000 2.263 174 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 174 E C -1.479 174.956 176.600 -0.274 0.000 0.884 174 E CA -0.553 55.713 56.400 -0.223 0.000 0.766 174 E CB 1.907 31.538 29.700 -0.115 0.000 1.196 174 E HN 0.509 nan 8.360 nan 0.000 0.416 175 F N 2.112 122.051 119.950 -0.019 0.000 2.411 175 F HA 0.278 4.804 4.527 -0.000 0.000 0.355 175 F C 0.878 176.669 175.800 -0.016 0.000 1.117 175 F CA -0.139 57.851 58.000 -0.016 0.000 1.139 175 F CB 1.233 40.225 39.000 -0.014 0.000 1.120 175 F HN 0.245 nan 8.300 nan 0.000 0.493 176 T N 0.245 114.873 114.554 0.125 0.000 2.896 176 T HA 0.869 5.219 4.350 -0.000 0.000 0.297 176 T C -0.002 174.741 174.700 0.073 0.000 1.108 176 T CA -0.367 61.778 62.100 0.075 0.000 1.004 176 T CB 1.587 70.472 68.868 0.028 0.000 1.159 176 T HN 1.245 nan 8.240 nan 0.000 0.499 177 G N 1.047 109.878 108.800 0.052 0.000 2.568 177 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.222 177 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.222 177 G C -0.245 174.685 174.900 0.049 0.000 1.321 177 G CA -0.405 44.721 45.100 0.044 0.000 0.893 177 G HN 1.275 nan 8.290 nan 0.000 0.569 178 T N 1.358 115.939 114.554 0.044 0.000 2.799 178 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 178 T C 1.527 176.256 174.700 0.048 0.000 0.947 178 T CA 1.906 64.029 62.100 0.039 0.000 1.141 178 T CB 0.599 69.486 68.868 0.031 0.000 0.891 178 T HN 2.508 nan 8.240 nan 0.000 0.533 179 G N 2.665 111.488 108.800 0.038 0.000 2.194 179 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.236 179 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.236 179 G C 1.265 176.171 174.900 0.009 0.000 0.987 179 G CA 0.568 45.689 45.100 0.036 0.000 0.635 179 G HN 0.909 nan 8.290 nan 0.000 0.520 180 S N -0.089 115.628 115.700 0.028 0.000 2.436 180 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 180 S C 1.925 176.504 174.600 -0.035 0.000 1.014 180 S CA 1.603 59.818 58.200 0.025 0.000 0.950 180 S CB -0.039 63.231 63.200 0.118 0.000 0.784 180 S HN 0.505 nan 8.310 nan 0.000 0.504 181 K N 1.547 121.928 120.400 -0.031 0.000 2.026 181 K HA 0.125 4.445 4.320 -0.000 0.000 0.208 181 K C 2.496 179.028 176.600 -0.113 0.000 1.048 181 K CA 1.241 57.496 56.287 -0.054 0.000 0.929 181 K CB -0.559 31.923 32.500 -0.031 0.000 0.713 181 K HN 0.480 nan 8.250 nan 0.000 0.439 182 A N 1.224 123.974 122.820 -0.117 0.000 1.902 182 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 182 A C 1.982 179.263 177.584 -0.505 0.000 1.181 182 A CA 1.291 53.197 52.037 -0.218 0.000 0.623 182 A CB -0.505 18.487 19.000 -0.014 0.000 0.818 182 A HN 0.139 nan 8.150 nan 0.000 0.443 183 I N -0.127 120.197 120.570 -0.409 0.000 2.252 183 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 183 I C 2.201 178.083 176.117 -0.392 0.000 1.102 183 I CA 1.617 62.610 61.300 -0.513 0.000 1.385 183 I CB -1.341 36.266 38.000 -0.655 0.000 1.064 183 I HN 0.346 nan 8.210 nan 0.000 0.414 184 K N 1.061 121.302 120.400 -0.265 0.000 2.057 184 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 184 K C 2.284 178.759 176.600 -0.208 0.000 1.049 184 K CA 1.502 57.687 56.287 -0.171 0.000 0.931 184 K CB -0.223 32.231 32.500 -0.077 0.000 0.714 184 K HN 0.289 nan 8.250 nan 0.000 0.440 185 A N 0.999 123.683 122.820 -0.226 0.000 1.902 185 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 185 A C 1.214 178.624 177.584 -0.291 0.000 1.181 185 A CA 0.930 52.833 52.037 -0.223 0.000 0.623 185 A CB -0.636 18.249 19.000 -0.192 0.000 0.818 185 A HN 0.345 nan 8.150 nan 0.000 0.443 189 R N 1.314 121.612 120.500 -0.336 0.000 2.081 189 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 189 R C 2.382 178.544 176.300 -0.230 0.000 1.131 189 R CA 2.227 58.167 56.100 -0.266 0.000 0.960 189 R CB -0.052 30.025 30.300 -0.372 0.000 0.856 189 R HN 0.159 nan 8.270 nan 0.000 0.436 190 V N -2.564 117.089 119.914 -0.434 0.000 2.500 190 V HA -0.008 4.112 4.120 -0.000 0.000 0.243 190 V C 1.910 177.820 176.094 -0.307 0.000 1.039 190 V CA 0.875 62.995 62.300 -0.299 0.000 1.053 190 V CB -0.774 30.855 31.823 -0.322 0.000 0.695 190 V HN 0.032 nan 8.190 nan 0.000 0.463 191 F N 2.973 122.583 119.950 -0.567 0.000 2.269 191 F HA -0.014 4.512 4.527 -0.000 0.000 0.301 191 F C 2.672 178.333 175.800 -0.232 0.000 1.082 191 F CA 1.522 59.075 58.000 -0.744 0.000 1.360 191 F CB -1.626 37.130 39.000 -0.407 0.000 1.041 191 F HN 0.466 nan 8.300 nan 0.000 0.512 192 T N -2.346 112.228 114.554 0.034 0.000 3.129 192 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 192 T C 0.924 175.638 174.700 0.023 0.000 1.117 192 T CA -0.262 61.868 62.100 0.050 0.000 1.034 192 T CB -0.197 68.686 68.868 0.025 0.000 0.968 192 T HN -0.017 nan 8.240 nan 0.000 0.526 193 R N 1.590 122.088 120.500 -0.004 0.000 2.594 193 R HA 0.172 4.512 4.340 -0.000 0.000 0.272 193 R C 0.661 176.958 176.300 -0.006 0.000 1.074 193 R CA -0.421 55.644 56.100 -0.059 0.000 1.105 193 R CB 0.424 30.597 30.300 -0.212 0.000 1.008 193 R HN 0.138 nan 8.270 nan 0.000 0.472 194 D N 0.649 121.029 120.400 -0.033 0.000 2.158 194 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 194 D C 1.819 178.113 176.300 -0.010 0.000 0.995 194 D CA 2.211 56.202 54.000 -0.016 0.000 0.846 194 D CB -0.078 40.706 40.800 -0.026 0.000 0.941 194 D HN 0.563 nan 8.370 nan 0.000 0.456 195 S N -0.356 115.327 115.700 -0.028 0.000 2.371 195 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 195 S C 2.071 176.680 174.600 0.014 0.000 1.029 195 S CA 0.337 58.532 58.200 -0.008 0.000 0.978 195 S CB -0.837 62.358 63.200 -0.008 0.000 0.833 195 S HN 0.262 nan 8.310 nan 0.000 0.466 196 F N 2.573 122.480 119.950 -0.073 0.000 2.102 196 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 196 F C 2.013 177.742 175.800 -0.117 0.000 1.105 196 F CA 1.170 59.133 58.000 -0.061 0.000 1.239 196 F CB -0.370 38.608 39.000 -0.036 0.000 0.991 196 F HN 0.112 nan 8.300 nan 0.000 0.474 197 L N -0.051 121.234 121.223 0.103 0.000 1.990 197 L HA -0.327 4.013 4.340 -0.000 0.000 0.213 197 L C 2.506 179.316 176.870 -0.099 0.000 1.072 197 L CA 1.886 56.728 54.840 0.004 0.000 0.755 197 L CB -1.038 41.042 42.059 0.035 0.000 0.889 197 L HN 0.218 nan 8.230 nan 0.000 0.432 198 Q N -0.431 119.321 119.800 -0.080 0.000 2.170 198 Q HA -0.195 4.144 4.340 -0.000 0.000 0.203 198 Q C 2.435 178.351 176.000 -0.140 0.000 0.976 198 Q CA 1.877 57.627 55.803 -0.088 0.000 0.858 198 Q CB -0.157 28.555 28.738 -0.045 0.000 0.907 198 Q HN 0.658 nan 8.270 nan 0.000 0.433 199 S N -0.103 115.466 115.700 -0.218 0.000 2.423 199 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 199 S C 1.773 176.110 174.600 -0.438 0.000 1.014 199 S CA 1.007 59.048 58.200 -0.265 0.000 0.965 199 S CB -0.188 62.865 63.200 -0.244 0.000 0.785 199 S HN 0.313 nan 8.310 nan 0.000 0.495 200 V N -1.145 118.440 119.914 -0.547 0.000 3.376 200 V HA 0.593 4.713 4.120 -0.000 0.000 0.313 200 V C 0.950 176.897 176.094 -0.246 0.000 1.393 200 V CA -0.331 61.659 62.300 -0.516 0.000 1.125 200 V CB -0.728 30.652 31.823 -0.737 0.000 1.037 200 V HN 0.400 nan 8.190 nan 0.000 0.440 201 G N 0.000 108.686 108.800 -0.190 0.000 5.446 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925