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 1rpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRVDKFSKSD IIVSPSILSA NFSKLGEQVK AIEQAGCDWI HVDVMDGRFV DATA SEQUENCE PNITIGPLVV DSLRPITDLP LDVHLMIVEP DQRVPDFIKA GADIVSVHCE DATA SEQUENCE QSSTIHLHRT INQIKSLGAK AGVVLNPGTP LTAIEYVLDA VDLVLIMSVN DATA SEQUENCE PGFGGQSFIE SQVKKISDLR KICAERGLNP WIEVDGGVGP KNAYKVIEAG DATA SEQUENCE ANALVAGSAV FGAPDYAEAI KGIKTSKRPE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.633 174.600 0.056 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 R N 2.246 122.771 120.500 0.042 0.000 2.193 2 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 2 R C 1.528 177.933 176.300 0.174 0.000 1.110 2 R CA 1.785 57.935 56.100 0.085 0.000 0.988 2 R CB -0.292 30.033 30.300 0.043 0.000 0.871 2 R HN 0.553 nan 8.270 nan 0.000 0.458 3 V N 0.625 120.597 119.914 0.097 0.000 2.951 3 V HA -0.115 4.005 4.120 -0.000 0.000 0.255 3 V C 1.068 177.414 176.094 0.421 0.000 1.088 3 V CA 1.249 63.649 62.300 0.165 0.000 1.109 3 V CB -0.168 31.581 31.823 -0.124 0.000 0.724 3 V HN 0.206 nan 8.190 nan 0.000 0.471 4 D N 0.533 121.100 120.400 0.278 0.000 2.378 4 D HA -0.084 4.556 4.640 -0.000 0.000 0.222 4 D C 1.884 178.320 176.300 0.226 0.000 0.980 4 D CA 0.540 54.693 54.000 0.254 0.000 0.907 4 D CB -0.030 40.858 40.800 0.148 0.000 0.899 4 D HN 0.354 nan 8.370 nan 0.000 0.527 5 K N 0.149 120.673 120.400 0.207 0.000 2.366 5 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 5 K C 0.561 177.089 176.600 -0.119 0.000 1.044 5 K CA 0.082 56.362 56.287 -0.012 0.000 0.973 5 K CB -0.276 32.131 32.500 -0.154 0.000 0.767 5 K HN 0.157 nan 8.250 nan 0.000 0.475 6 F N 0.841 120.963 119.950 0.287 0.000 2.379 6 F HA 0.208 4.735 4.527 -0.000 0.000 0.332 6 F C 1.015 177.066 175.800 0.418 0.000 1.096 6 F CA -0.789 57.438 58.000 0.379 0.000 1.105 6 F CB 1.199 40.501 39.000 0.504 0.000 1.189 6 F HN -0.294 nan 8.300 nan 0.000 0.515 7 S N 1.901 117.868 115.700 0.445 0.000 2.462 7 S HA 0.257 4.727 4.470 -0.000 0.000 0.294 7 S C 0.695 175.420 174.600 0.209 0.000 1.144 7 S CA -0.780 57.566 58.200 0.242 0.000 1.088 7 S CB 0.699 63.970 63.200 0.119 0.000 1.009 7 S HN 0.692 nan 8.310 nan 0.000 0.484 8 K N 2.755 123.068 120.400 -0.145 0.000 2.555 8 K HA 0.028 4.347 4.320 -0.000 0.000 0.193 8 K C 1.247 177.775 176.600 -0.121 0.000 1.032 8 K CA 0.402 56.433 56.287 -0.427 0.000 1.004 8 K CB -0.013 32.082 32.500 -0.675 0.000 0.804 8 K HN 0.464 nan 8.250 nan 0.000 0.496 9 S N 0.647 116.334 115.700 -0.021 0.000 2.458 9 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 9 S C 0.562 175.185 174.600 0.038 0.000 1.019 9 S CA 0.467 58.668 58.200 0.002 0.000 0.937 9 S CB 0.174 63.376 63.200 0.003 0.000 0.788 9 S HN 0.318 nan 8.310 nan 0.000 0.511 10 D N 0.658 121.110 120.400 0.087 0.000 2.466 10 D HA 0.352 4.992 4.640 -0.000 0.000 0.262 10 D C -0.311 176.045 176.300 0.093 0.000 1.177 10 D CA -0.380 53.673 54.000 0.087 0.000 1.035 10 D CB 0.916 41.782 40.800 0.111 0.000 1.105 10 D HN 0.074 nan 8.370 nan 0.000 0.551 11 I N 1.340 121.939 120.570 0.047 0.000 2.330 11 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 11 I C -0.339 175.740 176.117 -0.063 0.000 1.025 11 I CA -0.703 60.600 61.300 0.004 0.000 1.197 11 I CB 0.876 38.868 38.000 -0.012 0.000 1.358 11 I HN 0.028 nan 8.210 nan 0.000 0.467 12 I N 7.360 127.836 120.570 -0.157 0.000 2.529 12 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 12 I C 0.122 175.972 176.117 -0.444 0.000 1.082 12 I CA 0.067 61.106 61.300 -0.435 0.000 1.406 12 I CB 1.228 38.624 38.000 -1.007 0.000 1.405 12 I HN 0.139 nan 8.210 nan 0.000 0.548 13 V N 5.727 125.403 119.914 -0.396 0.000 2.384 13 V HA 0.389 4.508 4.120 -0.000 0.000 0.287 13 V C 0.041 175.946 176.094 -0.316 0.000 1.020 13 V CA -0.507 61.616 62.300 -0.295 0.000 0.850 13 V CB 1.498 33.213 31.823 -0.181 0.000 0.987 13 V HN 0.736 nan 8.190 nan 0.000 0.436 14 S N 7.529 123.072 115.700 -0.261 0.000 2.406 14 S HA 0.453 4.923 4.470 -0.000 0.000 0.224 14 S C -2.392 172.191 174.600 -0.028 0.000 1.426 14 S CA -1.440 56.702 58.200 -0.097 0.000 1.179 14 S CB 0.744 63.936 63.200 -0.013 0.000 1.042 14 S HN 0.597 nan 8.310 nan 0.000 0.479 15 P HA 0.093 nan 4.420 nan 0.000 0.271 15 P C -0.401 177.008 177.300 0.182 0.000 1.216 15 P CA -0.114 62.986 63.100 0.001 0.000 0.776 15 P CB 0.927 32.525 31.700 -0.169 0.000 0.881 16 S N 2.952 118.788 115.700 0.227 0.000 2.422 16 S HA 0.170 4.640 4.470 -0.000 0.000 0.283 16 S C 1.550 176.329 174.600 0.298 0.000 1.163 16 S CA -0.861 57.516 58.200 0.295 0.000 1.054 16 S CB -0.811 62.544 63.200 0.258 0.000 0.967 16 S HN 0.410 nan 8.310 nan 0.000 0.499 17 I N 3.727 124.412 120.570 0.192 0.000 3.083 17 I HA -0.035 4.134 4.170 -0.000 0.000 0.273 17 I C 1.341 177.418 176.117 -0.067 0.000 1.297 17 I CA 0.840 62.120 61.300 -0.033 0.000 1.452 17 I CB -0.353 37.597 38.000 -0.084 0.000 1.078 17 I HN 0.567 nan 8.210 nan 0.000 0.484 18 L N 0.755 122.050 121.223 0.120 0.000 2.191 18 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 18 L C 2.266 179.201 176.870 0.109 0.000 1.103 18 L CA 1.183 56.144 54.840 0.201 0.000 0.769 18 L CB -0.471 41.677 42.059 0.148 0.000 0.908 18 L HN 0.325 nan 8.230 nan 0.000 0.438 19 S N -0.513 115.176 115.700 -0.018 0.000 2.593 19 S HA 0.220 4.690 4.470 -0.000 0.000 0.217 19 S C 0.920 175.267 174.600 -0.421 0.000 0.966 19 S CA 0.087 58.247 58.200 -0.066 0.000 0.914 19 S CB 0.001 63.288 63.200 0.145 0.000 0.776 19 S HN 0.369 nan 8.310 nan 0.000 0.523 20 A N 2.262 124.595 122.820 -0.811 0.000 2.259 20 A HA 0.462 4.782 4.320 -0.000 0.000 0.278 20 A C 0.319 177.622 177.584 -0.470 0.000 1.107 20 A CA -0.513 50.885 52.037 -1.065 0.000 0.828 20 A CB 0.094 18.363 19.000 -1.218 0.000 1.111 20 A HN 0.259 nan 8.150 nan 0.000 0.498 21 N N 0.119 118.604 118.700 -0.360 0.000 2.437 21 N HA 0.211 4.951 4.740 -0.000 0.000 0.243 21 N C -0.218 175.172 175.510 -0.200 0.000 1.041 21 N CA -0.282 52.682 53.050 -0.144 0.000 0.940 21 N CB -0.067 38.386 38.487 -0.058 0.000 1.133 21 N HN 0.466 nan 8.380 nan 0.000 0.506 22 F N 1.228 121.132 119.950 -0.077 0.000 2.494 22 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 22 F C 2.418 178.199 175.800 -0.031 0.000 1.106 22 F CA 0.852 58.819 58.000 -0.055 0.000 1.452 22 F CB 0.040 39.010 39.000 -0.050 0.000 1.085 22 F HN 0.564 nan 8.300 nan 0.000 0.569 23 S N 0.343 116.099 115.700 0.093 0.000 2.461 23 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 23 S C 0.938 175.551 174.600 0.022 0.000 1.005 23 S CA 0.388 58.625 58.200 0.060 0.000 0.942 23 S CB -0.467 62.762 63.200 0.048 0.000 0.776 23 S HN 0.552 nan 8.310 nan 0.000 0.514 24 K N 0.172 120.563 120.400 -0.015 0.000 3.309 24 K HA 0.424 4.744 4.320 -0.000 0.000 0.187 24 K C 0.307 176.867 176.600 -0.067 0.000 1.085 24 K CA -0.510 55.763 56.287 -0.023 0.000 0.867 24 K CB 0.360 32.859 32.500 -0.002 0.000 0.846 24 K HN 0.022 nan 8.250 nan 0.000 0.522 25 L N 1.682 122.835 121.223 -0.117 0.000 2.012 25 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 25 L C 2.145 178.959 176.870 -0.094 0.000 1.073 25 L CA 2.515 57.237 54.840 -0.197 0.000 0.748 25 L CB -0.726 41.192 42.059 -0.235 0.000 0.891 25 L HN 0.651 nan 8.230 nan 0.000 0.431 26 G N -1.507 107.268 108.800 -0.041 0.000 2.446 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 26 G C 1.516 176.423 174.900 0.012 0.000 1.168 26 G CA 0.803 45.898 45.100 -0.008 0.000 0.771 26 G HN 0.531 nan 8.290 nan 0.000 0.551 27 E N -0.311 119.898 120.200 0.015 0.000 2.077 27 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 27 E C 2.473 179.116 176.600 0.073 0.000 0.989 27 E CA 1.254 57.678 56.400 0.039 0.000 0.800 27 E CB -0.105 29.614 29.700 0.032 0.000 0.746 27 E HN 0.426 nan 8.360 nan 0.000 0.452 28 Q N 0.083 119.920 119.800 0.061 0.000 2.124 28 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 28 Q C 2.008 178.111 176.000 0.172 0.000 0.977 28 Q CA 1.345 57.226 55.803 0.129 0.000 0.850 28 Q CB -0.008 28.719 28.738 -0.018 0.000 0.901 28 Q HN 0.184 nan 8.270 nan 0.000 0.429 29 V N 0.176 120.142 119.914 0.087 0.000 2.323 29 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 29 V C 1.913 178.061 176.094 0.089 0.000 1.041 29 V CA 1.877 64.231 62.300 0.090 0.000 1.025 29 V CB -0.313 31.536 31.823 0.043 0.000 0.656 29 V HN 0.336 nan 8.190 nan 0.000 0.451 30 K N 0.284 120.730 120.400 0.077 0.000 2.152 30 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 30 K C 2.232 178.888 176.600 0.094 0.000 1.048 30 K CA 1.427 57.758 56.287 0.073 0.000 0.933 30 K CB -0.401 32.133 32.500 0.058 0.000 0.721 30 K HN 0.491 nan 8.250 nan 0.000 0.447 31 A N 2.051 124.952 122.820 0.135 0.000 1.845 31 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 31 A C 2.215 179.919 177.584 0.201 0.000 1.195 31 A CA 1.759 53.914 52.037 0.197 0.000 0.616 31 A CB -0.817 18.379 19.000 0.326 0.000 0.832 31 A HN 0.441 nan 8.150 nan 0.000 0.443 32 I N -2.287 118.362 120.570 0.131 0.000 2.614 32 I HA -0.137 4.033 4.170 -0.000 0.000 0.258 32 I C 2.068 178.196 176.117 0.019 0.000 1.189 32 I CA 2.138 63.428 61.300 -0.017 0.000 1.462 32 I CB -0.485 37.378 38.000 -0.228 0.000 1.092 32 I HN 0.512 nan 8.210 nan 0.000 0.442 33 E N 1.043 121.277 120.200 0.056 0.000 2.106 33 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 33 E C 2.173 178.809 176.600 0.060 0.000 0.984 33 E CA 0.979 57.415 56.400 0.061 0.000 0.806 33 E CB 0.081 29.823 29.700 0.069 0.000 0.750 33 E HN 0.556 nan 8.360 nan 0.000 0.458 34 Q N 0.051 119.891 119.800 0.066 0.000 2.079 34 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 34 Q C 2.098 178.131 176.000 0.055 0.000 0.974 34 Q CA 1.288 57.126 55.803 0.058 0.000 0.840 34 Q CB -0.424 28.349 28.738 0.059 0.000 0.898 34 Q HN 0.342 nan 8.270 nan 0.000 0.430 35 A N 0.411 123.273 122.820 0.071 0.000 2.259 35 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 35 A C 1.363 178.965 177.584 0.030 0.000 1.178 35 A CA 1.102 53.178 52.037 0.064 0.000 0.734 35 A CB -0.718 18.353 19.000 0.118 0.000 0.774 35 A HN 0.493 nan 8.150 nan 0.000 0.481 36 G N -1.391 107.427 108.800 0.030 0.000 2.149 36 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 36 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 36 G C 0.476 175.385 174.900 0.015 0.000 1.018 36 G CA 0.408 45.524 45.100 0.027 0.000 0.728 36 G HN 1.694 nan 8.290 nan 0.000 0.508 37 C N -0.976 118.325 119.300 0.001 0.000 2.580 37 C HA 0.742 5.201 4.460 -0.000 0.000 0.371 37 C C 1.376 176.384 174.990 0.032 0.000 1.308 37 C CA 0.109 59.110 59.018 -0.028 0.000 2.428 37 C CB 1.142 28.844 27.740 -0.063 0.000 2.529 37 C HN 0.401 nan 8.230 nan 0.000 0.657 38 D N -0.162 120.219 120.400 -0.032 0.000 2.414 38 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 38 D C 0.251 176.586 176.300 0.057 0.000 0.975 38 D CA 1.165 55.169 54.000 0.006 0.000 0.917 38 D CB 0.096 40.715 40.800 -0.302 0.000 1.061 38 D HN 0.682 nan 8.370 nan 0.000 0.480 39 W N 0.644 121.783 121.300 -0.268 0.000 2.850 39 W HA 0.575 5.235 4.660 -0.000 0.000 0.349 39 W C -0.345 176.107 176.519 -0.112 0.000 1.133 39 W CA -1.087 56.105 57.345 -0.256 0.000 1.117 39 W CB 0.308 29.559 29.460 -0.348 0.000 1.442 39 W HN -0.305 nan 8.180 nan 0.000 0.575 40 I N 1.456 122.139 120.570 0.187 0.000 2.382 40 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 40 I C -0.626 175.589 176.117 0.162 0.000 1.002 40 I CA -0.861 60.524 61.300 0.142 0.000 1.135 40 I CB 1.292 39.346 38.000 0.091 0.000 1.288 40 I HN 0.254 nan 8.210 nan 0.000 0.448 41 H N 5.865 124.990 119.070 0.092 0.000 2.604 41 H HA 0.474 5.030 4.556 -0.000 0.000 0.306 41 H C -1.039 174.342 175.328 0.089 0.000 1.075 41 H CA -0.166 55.936 56.048 0.091 0.000 1.357 41 H CB 1.042 30.864 29.762 0.101 0.000 1.426 41 H HN 0.246 nan 8.280 nan 0.000 0.470 42 V N 6.160 125.894 119.914 -0.300 0.000 2.334 42 V HA 0.139 4.259 4.120 -0.000 0.000 0.281 42 V C -0.299 175.646 176.094 -0.248 0.000 1.016 42 V CA -0.884 61.319 62.300 -0.162 0.000 0.832 42 V CB 1.263 33.041 31.823 -0.076 0.000 0.999 42 V HN 0.829 nan 8.190 nan 0.000 0.439 43 D N 4.211 124.559 120.400 -0.086 0.000 2.380 43 D HA 0.273 4.913 4.640 -0.000 0.000 0.230 43 D C -0.352 175.894 176.300 -0.090 0.000 1.154 43 D CA 0.007 53.960 54.000 -0.078 0.000 0.859 43 D CB 2.250 43.078 40.800 0.047 0.000 1.045 43 D HN 0.263 nan 8.370 nan 0.000 0.495 44 V N 4.458 124.271 119.914 -0.169 0.000 2.364 44 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 44 V C 0.443 176.465 176.094 -0.119 0.000 1.036 44 V CA -0.285 61.946 62.300 -0.115 0.000 0.880 44 V CB 0.912 32.627 31.823 -0.181 0.000 0.991 44 V HN 0.379 nan 8.190 nan 0.000 0.460 45 M N 4.288 123.847 119.600 -0.067 0.000 2.393 45 M HA 0.447 4.927 4.480 -0.000 0.000 0.316 45 M C -0.129 176.151 176.300 -0.034 0.000 1.087 45 M CA -0.639 54.625 55.300 -0.061 0.000 0.937 45 M CB 2.226 34.778 32.600 -0.080 0.000 1.668 45 M HN 0.713 nan 8.290 nan 0.000 0.438 46 D N 0.198 120.588 120.400 -0.016 0.000 2.398 46 D HA 0.199 4.838 4.640 -0.000 0.000 0.210 46 D C 1.117 177.404 176.300 -0.021 0.000 1.094 46 D CA 0.537 54.533 54.000 -0.007 0.000 0.839 46 D CB 0.369 41.179 40.800 0.016 0.000 0.963 46 D HN 0.959 nan 8.370 nan 0.000 0.506 47 G N 0.824 109.597 108.800 -0.044 0.000 2.205 47 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 47 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 47 G C 1.352 176.224 174.900 -0.047 0.000 0.980 47 G CA 0.462 45.525 45.100 -0.062 0.000 0.632 47 G HN 0.354 nan 8.290 nan 0.000 0.533 48 R N -1.253 119.242 120.500 -0.009 0.000 2.119 48 R HA 0.353 4.692 4.340 -0.000 0.000 0.202 48 R C 2.108 178.432 176.300 0.039 0.000 1.114 48 R CA 0.922 57.031 56.100 0.016 0.000 1.089 48 R CB -0.911 29.416 30.300 0.044 0.000 1.000 48 R HN 0.435 nan 8.270 nan 0.000 0.487 49 F N 2.319 122.218 119.950 -0.086 0.000 2.206 49 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 49 F C 0.817 176.549 175.800 -0.114 0.000 1.090 49 F CA 0.425 58.363 58.000 -0.102 0.000 1.323 49 F CB 0.338 39.251 39.000 -0.146 0.000 1.028 49 F HN -0.226 nan 8.300 nan 0.000 0.492 50 V N -2.355 117.440 119.914 -0.199 0.000 2.823 50 V HA 0.479 4.599 4.120 -0.000 0.000 0.312 50 V C -2.499 173.417 176.094 -0.297 0.000 1.072 50 V CA -2.082 60.018 62.300 -0.335 0.000 0.937 50 V CB 1.372 33.026 31.823 -0.281 0.000 1.013 50 V HN -0.033 nan 8.190 nan 0.000 0.430 51 P HA 0.233 nan 4.420 nan 0.000 0.238 51 P C -0.612 176.528 177.300 -0.267 0.000 1.714 51 P CA 0.578 63.483 63.100 -0.324 0.000 0.908 51 P CB -0.388 31.079 31.700 -0.389 0.000 1.893 52 N N 0.311 118.887 118.700 -0.208 0.000 2.636 52 N HA 0.339 5.079 4.740 -0.000 0.000 0.261 52 N C -1.694 173.747 175.510 -0.116 0.000 1.195 52 N CA -0.618 52.338 53.050 -0.158 0.000 0.902 52 N CB 1.101 39.483 38.487 -0.175 0.000 1.627 52 N HN -0.148 nan 8.380 nan 0.000 0.491 53 I N 1.555 122.066 120.570 -0.098 0.000 2.474 53 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 53 I C 0.999 177.058 176.117 -0.096 0.000 1.005 53 I CA -0.442 60.809 61.300 -0.082 0.000 1.113 53 I CB 2.023 39.980 38.000 -0.071 0.000 1.289 53 I HN 0.801 nan 8.210 nan 0.000 0.436 54 T N 3.604 118.106 114.554 -0.086 0.000 3.257 54 T HA 0.516 4.865 4.350 -0.000 0.000 0.176 54 T C 0.172 174.802 174.700 -0.117 0.000 0.892 54 T CA -0.172 61.860 62.100 -0.113 0.000 1.147 54 T CB 0.287 69.109 68.868 -0.077 0.000 1.840 54 T HN 0.516 nan 8.240 nan 0.000 0.375 55 I N -0.412 120.133 120.570 -0.042 0.000 2.894 55 I HA 0.875 5.044 4.170 -0.000 0.000 0.302 55 I C -0.101 176.075 176.117 0.098 0.000 1.188 55 I CA -1.467 59.835 61.300 0.003 0.000 1.014 55 I CB 2.007 40.035 38.000 0.047 0.000 1.242 55 I HN 0.634 nan 8.210 nan 0.000 0.430 56 G N 2.710 111.561 108.800 0.085 0.000 2.938 56 G HA2 0.594 4.554 3.960 -0.000 0.000 0.258 56 G HA3 0.594 4.554 3.960 -0.000 0.000 0.258 56 G C -2.328 172.565 174.900 -0.011 0.000 1.356 56 G CA -1.506 43.658 45.100 0.106 0.000 1.052 56 G HN 0.455 nan 8.290 nan 0.000 0.550 57 P HA -0.138 nan 4.420 nan 0.000 0.217 57 P C 2.248 179.439 177.300 -0.183 0.000 1.151 57 P CA 1.408 64.186 63.100 -0.536 0.000 0.849 57 P CB -0.047 31.233 31.700 -0.701 0.000 0.787 58 L N -3.125 118.023 121.223 -0.125 0.000 2.127 58 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 58 L C 1.875 178.741 176.870 -0.006 0.000 1.089 58 L CA 1.734 56.539 54.840 -0.058 0.000 0.757 58 L CB -1.317 40.713 42.059 -0.048 0.000 0.899 58 L HN -0.162 nan 8.230 nan 0.000 0.434 59 V N 0.081 120.013 119.914 0.030 0.000 2.453 59 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 59 V C 2.649 178.786 176.094 0.072 0.000 1.048 59 V CA 1.465 63.812 62.300 0.079 0.000 1.049 59 V CB 0.120 32.029 31.823 0.144 0.000 0.672 59 V HN 0.342 nan 8.190 nan 0.000 0.457 60 V N 0.328 120.289 119.914 0.078 0.000 2.358 60 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 60 V C 2.400 178.518 176.094 0.039 0.000 1.047 60 V CA 2.320 64.668 62.300 0.080 0.000 1.035 60 V CB -0.629 31.282 31.823 0.146 0.000 0.658 60 V HN 0.665 nan 8.190 nan 0.000 0.452 61 D N 0.474 120.881 120.400 0.011 0.000 2.182 61 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 61 D C 2.210 178.513 176.300 0.006 0.000 0.986 61 D CA 1.828 55.826 54.000 -0.003 0.000 0.847 61 D CB 0.201 40.984 40.800 -0.028 0.000 0.942 61 D HN 0.599 nan 8.370 nan 0.000 0.467 62 S N -0.573 115.135 115.700 0.013 0.000 2.496 62 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 62 S C 2.259 176.870 174.600 0.018 0.000 0.996 62 S CA -0.047 58.162 58.200 0.016 0.000 0.927 62 S CB -0.138 63.074 63.200 0.020 0.000 0.774 62 S HN 0.275 nan 8.310 nan 0.000 0.524 63 L N 0.434 121.671 121.223 0.023 0.000 2.249 63 L HA 0.215 4.554 4.340 -0.000 0.000 0.207 63 L C 2.908 179.790 176.870 0.021 0.000 1.090 63 L CA 0.452 55.305 54.840 0.022 0.000 0.802 63 L CB -0.397 41.677 42.059 0.026 0.000 0.947 63 L HN 0.255 nan 8.230 nan 0.000 0.453 64 R N 1.697 122.208 120.500 0.019 0.000 2.113 64 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 64 R C -0.593 175.717 176.300 0.016 0.000 1.142 64 R CA 2.164 58.273 56.100 0.016 0.000 0.953 64 R CB -1.850 28.457 30.300 0.012 0.000 0.860 64 R HN 0.231 nan 8.270 nan 0.000 0.438 65 P HA -0.041 nan 4.420 nan 0.000 0.229 65 P C 1.164 178.475 177.300 0.018 0.000 1.160 65 P CA 1.085 64.194 63.100 0.015 0.000 0.777 65 P CB -0.201 31.506 31.700 0.011 0.000 0.814 66 I N -4.045 116.538 120.570 0.020 0.000 3.793 66 I HA 0.291 4.461 4.170 -0.000 0.000 0.315 66 I C 0.216 176.351 176.117 0.030 0.000 1.275 66 I CA 0.142 61.456 61.300 0.024 0.000 1.214 66 I CB 0.069 38.082 38.000 0.021 0.000 1.018 66 I HN -0.220 nan 8.210 nan 0.000 0.439 67 T N -0.892 113.682 114.554 0.033 0.000 2.889 67 T HA 0.244 4.594 4.350 -0.000 0.000 0.315 67 T C -0.506 174.221 174.700 0.045 0.000 1.291 67 T CA -0.526 61.600 62.100 0.043 0.000 1.028 67 T CB 1.915 70.813 68.868 0.050 0.000 1.235 67 T HN 0.126 nan 8.240 nan 0.000 0.491 68 D N 2.062 122.497 120.400 0.058 0.000 2.398 68 D HA 0.266 4.906 4.640 -0.000 0.000 0.210 68 D C 0.672 177.027 176.300 0.092 0.000 1.094 68 D CA 0.059 54.096 54.000 0.063 0.000 0.839 68 D CB 0.398 41.234 40.800 0.060 0.000 0.963 68 D HN 0.474 nan 8.370 nan 0.000 0.506 69 L N 2.259 123.546 121.223 0.107 0.000 2.464 69 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 69 L C -1.914 174.987 176.870 0.052 0.000 1.199 69 L CA -1.347 53.582 54.840 0.148 0.000 0.818 69 L CB 0.183 42.336 42.059 0.155 0.000 1.102 69 L HN -0.166 nan 8.230 nan 0.000 0.473 70 P HA 0.140 nan 4.420 nan 0.000 0.275 70 P C -0.982 176.200 177.300 -0.197 0.000 1.227 70 P CA -0.211 62.758 63.100 -0.218 0.000 0.781 70 P CB 0.790 32.155 31.700 -0.559 0.000 0.906 71 L N 2.949 124.076 121.223 -0.160 0.000 2.268 71 L HA 0.222 4.562 4.340 -0.000 0.000 0.289 71 L C 0.704 177.473 176.870 -0.169 0.000 1.064 71 L CA -0.273 54.505 54.840 -0.104 0.000 0.824 71 L CB 0.191 42.221 42.059 -0.047 0.000 1.202 71 L HN 0.299 nan 8.230 nan 0.000 0.433 72 D N 3.766 124.083 120.400 -0.138 0.000 2.468 72 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 72 D C -0.542 175.643 176.300 -0.191 0.000 1.155 72 D CA -0.245 53.671 54.000 -0.139 0.000 0.924 72 D CB 0.867 41.720 40.800 0.089 0.000 1.029 72 D HN 0.045 nan 8.370 nan 0.000 0.515 73 V N 5.043 124.837 119.914 -0.200 0.000 2.406 73 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 73 V C 0.216 176.189 176.094 -0.202 0.000 1.043 73 V CA -0.694 61.453 62.300 -0.255 0.000 0.915 73 V CB 0.957 32.621 31.823 -0.265 0.000 0.988 73 V HN 0.544 nan 8.190 nan 0.000 0.466 74 H N 5.706 124.568 119.070 -0.348 0.000 2.541 74 H HA 0.437 4.993 4.556 -0.000 0.000 0.316 74 H C -1.239 173.985 175.328 -0.172 0.000 1.043 74 H CA -1.236 54.706 56.048 -0.176 0.000 1.232 74 H CB 1.350 31.093 29.762 -0.033 0.000 1.406 74 H HN 0.440 nan 8.280 nan 0.000 0.469 75 L N 6.757 127.967 121.223 -0.022 0.000 2.328 75 L HA 0.190 4.530 4.340 -0.000 0.000 0.280 75 L C 0.154 176.947 176.870 -0.128 0.000 1.111 75 L CA 0.348 55.081 54.840 -0.179 0.000 0.909 75 L CB 0.360 42.304 42.059 -0.191 0.000 1.277 75 L HN 0.766 nan 8.230 nan 0.000 0.433 76 M N 6.015 125.463 119.600 -0.254 0.000 3.512 76 M HA 0.384 4.864 4.480 -0.000 0.000 0.231 76 M C -0.369 175.902 176.300 -0.048 0.000 1.345 76 M CA 0.174 55.380 55.300 -0.156 0.000 1.504 76 M CB -0.117 32.412 32.600 -0.119 0.000 1.074 76 M HN 0.457 nan 8.290 nan 0.000 0.615 77 I N -1.786 118.674 120.570 -0.183 0.000 2.994 77 I HA 0.786 4.956 4.170 -0.000 0.000 0.306 77 I C -0.235 175.778 176.117 -0.174 0.000 1.195 77 I CA -1.402 59.851 61.300 -0.078 0.000 1.001 77 I CB 1.765 39.742 38.000 -0.040 0.000 1.244 77 I HN 0.061 nan 8.210 nan 0.000 0.437 78 V N 0.096 119.986 119.914 -0.041 0.000 2.953 78 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 78 V C 0.415 176.486 176.094 -0.038 0.000 1.073 78 V CA -0.240 62.033 62.300 -0.045 0.000 1.064 78 V CB 0.835 32.681 31.823 0.039 0.000 1.047 78 V HN 1.039 nan 8.190 nan 0.000 0.478 79 E N 1.419 121.599 120.200 -0.033 0.000 2.183 79 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 79 E C -1.566 175.031 176.600 -0.005 0.000 1.364 79 E CA 0.614 57.010 56.400 -0.007 0.000 0.700 79 E CB -0.842 28.865 29.700 0.012 0.000 1.106 79 E HN 0.905 nan 8.360 nan 0.000 0.347 80 P HA -0.229 nan 4.420 nan 0.000 0.219 80 P C 0.960 178.275 177.300 0.025 0.000 1.146 80 P CA 1.612 64.704 63.100 -0.013 0.000 0.808 80 P CB 0.045 31.714 31.700 -0.052 0.000 0.779 81 D N -0.518 119.897 120.400 0.025 0.000 2.264 81 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 81 D C 1.644 177.969 176.300 0.042 0.000 0.966 81 D CA 0.683 54.705 54.000 0.036 0.000 0.864 81 D CB -0.412 40.410 40.800 0.037 0.000 0.933 81 D HN 0.156 nan 8.370 nan 0.000 0.499 82 Q N 0.300 120.124 119.800 0.040 0.000 2.119 82 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 82 Q C 1.921 177.948 176.000 0.046 0.000 0.972 82 Q CA 0.959 56.783 55.803 0.035 0.000 0.847 82 Q CB -0.140 28.615 28.738 0.029 0.000 0.903 82 Q HN 0.186 nan 8.270 nan 0.000 0.433 83 R N -0.307 120.242 120.500 0.081 0.000 2.254 83 R HA 0.089 4.429 4.340 -0.000 0.000 0.195 83 R C 2.138 178.572 176.300 0.224 0.000 0.957 83 R CA 0.077 56.259 56.100 0.137 0.000 1.024 83 R CB -0.363 30.075 30.300 0.230 0.000 0.952 83 R HN -0.006 nan 8.270 nan 0.000 0.484 84 V N 2.408 122.422 119.914 0.168 0.000 2.250 84 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 84 V C -0.889 175.293 176.094 0.146 0.000 1.060 84 V CA 2.490 64.888 62.300 0.164 0.000 1.030 84 V CB -0.934 30.933 31.823 0.074 0.000 0.643 84 V HN 0.271 nan 8.190 nan 0.000 0.445 85 P HA -0.143 nan 4.420 nan 0.000 0.218 85 P C 0.949 178.260 177.300 0.018 0.000 1.148 85 P CA 1.521 64.646 63.100 0.042 0.000 0.822 85 P CB -0.110 31.601 31.700 0.019 0.000 0.784 86 D N -0.621 119.767 120.400 -0.020 0.000 2.144 86 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 86 D C 1.888 178.075 176.300 -0.188 0.000 0.984 86 D CA 1.024 54.939 54.000 -0.142 0.000 0.834 86 D CB -0.848 39.797 40.800 -0.258 0.000 0.955 86 D HN 0.192 nan 8.370 nan 0.000 0.465 87 F N 0.799 120.736 119.950 -0.022 0.000 2.206 87 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 87 F C 2.423 178.206 175.800 -0.029 0.000 1.090 87 F CA 0.425 58.410 58.000 -0.026 0.000 1.323 87 F CB -0.264 38.718 39.000 -0.030 0.000 1.028 87 F HN -0.079 nan 8.300 nan 0.000 0.492 88 I N -0.182 120.474 120.570 0.143 0.000 2.286 88 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 88 I C 2.429 178.565 176.117 0.031 0.000 1.104 88 I CA 1.258 62.599 61.300 0.069 0.000 1.397 88 I CB -0.453 37.574 38.000 0.046 0.000 1.072 88 I HN 0.049 nan 8.210 nan 0.000 0.417 89 K N 1.675 122.082 120.400 0.011 0.000 2.097 89 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 89 K C 2.056 178.648 176.600 -0.015 0.000 1.049 89 K CA 1.400 57.682 56.287 -0.009 0.000 0.933 89 K CB -0.088 32.397 32.500 -0.025 0.000 0.717 89 K HN 0.272 nan 8.250 nan 0.000 0.442 90 A N -0.013 122.794 122.820 -0.022 0.000 2.172 90 A HA 0.100 4.420 4.320 -0.000 0.000 0.216 90 A C 1.371 178.961 177.584 0.010 0.000 1.154 90 A CA 1.148 53.172 52.037 -0.023 0.000 0.701 90 A CB -0.521 18.447 19.000 -0.055 0.000 0.789 90 A HN 0.604 nan 8.150 nan 0.000 0.465 91 G N -2.633 106.179 108.800 0.020 0.000 2.143 91 G HA2 0.211 4.171 3.960 -0.000 0.000 0.175 91 G HA3 0.211 4.171 3.960 -0.000 0.000 0.175 91 G C 0.237 175.145 174.900 0.013 0.000 1.004 91 G CA 0.058 45.167 45.100 0.014 0.000 0.671 91 G HN 1.476 nan 8.290 nan 0.000 0.512 92 A N 0.079 122.919 122.820 0.034 0.000 2.440 92 A HA 0.580 4.900 4.320 -0.000 0.000 0.251 92 A C 1.081 178.638 177.584 -0.045 0.000 1.089 92 A CA 0.721 52.762 52.037 0.006 0.000 0.779 92 A CB 0.358 19.386 19.000 0.048 0.000 1.022 92 A HN 0.229 nan 8.150 nan 0.000 0.492 93 D N 1.152 121.487 120.400 -0.107 0.000 2.324 93 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 93 D C 0.083 176.271 176.300 -0.186 0.000 0.984 93 D CA 1.172 55.083 54.000 -0.148 0.000 0.885 93 D CB 0.338 41.011 40.800 -0.212 0.000 0.996 93 D HN 0.552 nan 8.370 nan 0.000 0.505 94 I N 1.334 121.771 120.570 -0.221 0.000 2.466 94 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 94 I C -0.917 175.108 176.117 -0.153 0.000 1.026 94 I CA -0.758 60.412 61.300 -0.217 0.000 1.078 94 I CB 3.054 40.847 38.000 -0.345 0.000 1.249 94 I HN -0.390 nan 8.210 nan 0.000 0.429 95 V N 4.595 124.441 119.914 -0.112 0.000 2.407 95 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 95 V C -0.173 175.873 176.094 -0.081 0.000 1.018 95 V CA -0.396 61.839 62.300 -0.107 0.000 0.842 95 V CB 1.732 33.506 31.823 -0.081 0.000 0.996 95 V HN 0.750 nan 8.190 nan 0.000 0.426 96 S N 3.937 119.597 115.700 -0.068 0.000 2.451 96 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 96 S C -0.205 174.399 174.600 0.007 0.000 1.116 96 S CA -0.613 57.560 58.200 -0.044 0.000 1.093 96 S CB 1.763 64.918 63.200 -0.074 0.000 1.017 96 S HN 0.778 nan 8.310 nan 0.000 0.482 97 V N 0.639 120.540 119.914 -0.022 0.000 2.864 97 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 97 V C -0.356 175.720 176.094 -0.030 0.000 1.073 97 V CA -0.940 61.364 62.300 0.007 0.000 0.956 97 V CB 1.240 33.051 31.823 -0.020 0.000 1.023 97 V HN 0.857 nan 8.190 nan 0.000 0.435 98 H N 1.222 120.240 119.070 -0.088 0.000 2.629 98 H HA 0.192 4.748 4.556 -0.000 0.000 0.357 98 H C 1.060 176.357 175.328 -0.052 0.000 1.121 98 H CA 0.551 56.558 56.048 -0.068 0.000 1.406 98 H CB 1.871 31.516 29.762 -0.194 0.000 1.456 98 H HN 1.174 nan 8.280 nan 0.000 0.579 99 C N 1.075 120.404 119.300 0.049 0.000 2.563 99 C HA 0.103 4.563 4.460 -0.000 0.000 0.268 99 C C 0.624 175.665 174.990 0.085 0.000 1.365 99 C CA -0.542 58.506 59.018 0.050 0.000 1.754 99 C CB -0.721 27.040 27.740 0.035 0.000 1.932 99 C HN 0.670 nan 8.230 nan 0.000 0.536 100 E N 1.413 121.708 120.200 0.158 0.000 2.442 100 E HA 0.051 4.400 4.350 -0.000 0.000 0.262 100 E C 1.017 177.682 176.600 0.109 0.000 1.004 100 E CA 0.328 56.831 56.400 0.172 0.000 0.928 100 E CB 0.355 30.245 29.700 0.316 0.000 0.937 100 E HN 0.418 nan 8.360 nan 0.000 0.446 101 Q N 1.572 121.424 119.800 0.086 0.000 2.291 101 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 101 Q C 1.358 177.392 176.000 0.057 0.000 0.976 101 Q CA 1.591 57.420 55.803 0.044 0.000 0.875 101 Q CB -0.065 28.691 28.738 0.030 0.000 0.927 101 Q HN 0.580 nan 8.270 nan 0.000 0.450 102 S N -2.108 113.665 115.700 0.122 0.000 2.607 102 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 102 S C 1.650 176.342 174.600 0.152 0.000 0.969 102 S CA 0.591 58.884 58.200 0.155 0.000 0.927 102 S CB 0.244 63.572 63.200 0.213 0.000 0.772 102 S HN 0.240 nan 8.310 nan 0.000 0.533 103 S N 0.792 116.509 115.700 0.028 0.000 2.979 103 S HA 0.275 4.745 4.470 -0.000 0.000 0.243 103 S C 0.268 174.803 174.600 -0.108 0.000 1.036 103 S CA 0.323 58.408 58.200 -0.190 0.000 0.846 103 S CB 0.126 62.961 63.200 -0.609 0.000 0.806 103 S HN 0.532 nan 8.310 nan 0.000 0.568 104 T N 1.631 116.145 114.554 -0.067 0.000 2.841 104 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 104 T C 0.774 175.444 174.700 -0.049 0.000 1.000 104 T CA -0.569 61.508 62.100 -0.039 0.000 0.977 104 T CB 1.783 70.639 68.868 -0.020 0.000 0.979 104 T HN 0.204 nan 8.240 nan 0.000 0.446 105 I N 0.627 121.145 120.570 -0.086 0.000 2.429 105 I HA 0.011 4.181 4.170 -0.000 0.000 0.247 105 I C 0.713 176.606 176.117 -0.374 0.000 1.099 105 I CA 0.528 61.684 61.300 -0.241 0.000 1.422 105 I CB 0.068 37.869 38.000 -0.331 0.000 1.112 105 I HN 0.593 nan 8.210 nan 0.000 0.430 106 H N 2.405 121.494 119.070 0.032 0.000 2.638 106 H HA 0.231 4.787 4.556 -0.000 0.000 0.242 106 H C 1.215 176.578 175.328 0.057 0.000 1.610 106 H CA -0.123 55.953 56.048 0.048 0.000 1.275 106 H CB 1.050 30.839 29.762 0.044 0.000 1.583 106 H HN 0.264 nan 8.280 nan 0.000 0.556 107 L N 1.102 122.387 121.223 0.103 0.000 2.013 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 107 L C 2.626 179.559 176.870 0.105 0.000 1.073 107 L CA 1.441 56.332 54.840 0.085 0.000 0.753 107 L CB -0.275 41.829 42.059 0.075 0.000 0.890 107 L HN 0.636 nan 8.230 nan 0.000 0.432 108 H N -0.035 119.081 119.070 0.077 0.000 2.319 108 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 108 H C 2.395 177.760 175.328 0.062 0.000 1.092 108 H CA 1.910 58.001 56.048 0.071 0.000 1.302 108 H CB 0.027 29.836 29.762 0.077 0.000 1.373 108 H HN 0.207 nan 8.280 nan 0.000 0.497 109 R N 0.340 120.960 120.500 0.201 0.000 2.081 109 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 109 R C 2.159 178.485 176.300 0.043 0.000 1.131 109 R CA 1.664 57.836 56.100 0.120 0.000 0.960 109 R CB -0.646 29.722 30.300 0.114 0.000 0.856 109 R HN 0.370 nan 8.270 nan 0.000 0.436 110 T N 2.086 116.671 114.554 0.052 0.000 2.708 110 T HA -0.101 4.248 4.350 -0.000 0.000 0.266 110 T C 1.927 176.618 174.700 -0.015 0.000 1.037 110 T CA 1.253 63.367 62.100 0.023 0.000 1.146 110 T CB -0.098 68.788 68.868 0.029 0.000 0.865 110 T HN 0.089 nan 8.240 nan 0.000 0.435 111 I N 2.302 122.845 120.570 -0.046 0.000 2.163 111 I HA -0.150 4.020 4.170 -0.000 0.000 0.243 111 I C 2.237 178.305 176.117 -0.082 0.000 1.085 111 I CA 1.296 62.551 61.300 -0.075 0.000 1.347 111 I CB -1.255 36.672 38.000 -0.122 0.000 1.044 111 I HN 0.273 nan 8.210 nan 0.000 0.408 112 N N 0.637 119.271 118.700 -0.110 0.000 2.188 112 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 112 N C 1.850 177.343 175.510 -0.029 0.000 1.018 112 N CA 0.894 53.900 53.050 -0.074 0.000 0.858 112 N CB -0.292 38.152 38.487 -0.071 0.000 0.989 112 N HN 0.531 nan 8.380 nan 0.000 0.426 113 Q N 0.991 120.782 119.800 -0.015 0.000 2.096 113 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 113 Q C 2.056 178.054 176.000 -0.003 0.000 0.982 113 Q CA 1.118 56.921 55.803 -0.001 0.000 0.850 113 Q CB -0.068 28.675 28.738 0.009 0.000 0.901 113 Q HN 0.363 nan 8.270 nan 0.000 0.422 114 I N 0.543 121.107 120.570 -0.010 0.000 2.179 114 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 114 I C 2.334 178.444 176.117 -0.011 0.000 1.088 114 I CA 1.448 62.742 61.300 -0.010 0.000 1.357 114 I CB -0.220 37.768 38.000 -0.020 0.000 1.051 114 I HN 0.161 nan 8.210 nan 0.000 0.409 115 K N 0.481 120.871 120.400 -0.017 0.000 2.057 115 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 115 K C 2.292 178.889 176.600 -0.005 0.000 1.050 115 K CA 1.469 57.749 56.287 -0.012 0.000 0.935 115 K CB -0.166 32.325 32.500 -0.016 0.000 0.715 115 K HN 0.134 nan 8.250 nan 0.000 0.439 116 S N 1.081 116.779 115.700 -0.004 0.000 2.370 116 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 116 S C 1.465 176.066 174.600 0.002 0.000 1.033 116 S CA 1.045 59.245 58.200 0.001 0.000 1.011 116 S CB -0.118 63.084 63.200 0.003 0.000 0.852 116 S HN 0.100 nan 8.310 nan 0.000 0.457 117 L N 0.644 121.869 121.223 0.002 0.000 2.610 117 L HA 0.223 4.563 4.340 -0.000 0.000 0.232 117 L C 1.753 178.624 176.870 0.002 0.000 1.149 117 L CA 0.941 55.784 54.840 0.004 0.000 0.872 117 L CB -1.274 40.791 42.059 0.009 0.000 0.992 117 L HN 0.487 nan 8.230 nan 0.000 0.447 118 G N -1.729 107.071 108.800 -0.000 0.000 2.141 118 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.231 118 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.231 118 G C 0.410 175.305 174.900 -0.009 0.000 0.984 118 G CA 0.151 45.250 45.100 -0.002 0.000 0.660 118 G HN 0.672 nan 8.290 nan 0.000 0.525 119 A N -0.374 122.437 122.820 -0.014 0.000 2.288 119 A HA 0.829 5.149 4.320 -0.000 0.000 0.328 119 A C 0.184 177.749 177.584 -0.033 0.000 1.123 119 A CA -0.635 51.384 52.037 -0.030 0.000 0.861 119 A CB 0.995 19.975 19.000 -0.033 0.000 1.272 119 A HN 0.125 nan 8.150 nan 0.000 0.490 120 K N 0.815 121.182 120.400 -0.056 0.000 2.276 120 K HA 0.502 4.822 4.320 -0.000 0.000 0.283 120 K C -0.063 176.510 176.600 -0.044 0.000 1.044 120 K CA 0.072 56.335 56.287 -0.040 0.000 0.944 120 K CB 1.277 33.738 32.500 -0.064 0.000 1.012 120 K HN 0.725 nan 8.250 nan 0.000 0.472 121 A N 2.126 124.933 122.820 -0.021 0.000 2.309 121 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 121 A C 0.296 177.871 177.584 -0.015 0.000 1.165 121 A CA -0.284 51.737 52.037 -0.026 0.000 0.821 121 A CB 0.835 19.818 19.000 -0.029 0.000 1.102 121 A HN 0.671 nan 8.150 nan 0.000 0.500 122 G N 0.159 108.941 108.800 -0.031 0.000 2.519 122 G HA2 0.603 4.563 3.960 -0.000 0.000 0.307 122 G HA3 0.603 4.563 3.960 -0.000 0.000 0.307 122 G C -0.923 173.946 174.900 -0.052 0.000 1.266 122 G CA -0.480 44.605 45.100 -0.026 0.000 0.970 122 G HN 1.138 nan 8.290 nan 0.000 0.481 123 V N -0.213 119.665 119.914 -0.059 0.000 2.715 123 V HA 0.796 4.915 4.120 -0.000 0.000 0.310 123 V C -0.173 175.827 176.094 -0.156 0.000 1.054 123 V CA -0.967 61.281 62.300 -0.087 0.000 0.928 123 V CB 1.502 33.294 31.823 -0.053 0.000 1.007 123 V HN 0.579 nan 8.190 nan 0.000 0.437 124 V N 3.606 123.362 119.914 -0.263 0.000 2.769 124 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 124 V C -0.800 175.109 176.094 -0.308 0.000 1.061 124 V CA -0.576 61.477 62.300 -0.410 0.000 0.931 124 V CB 1.805 33.113 31.823 -0.859 0.000 1.010 124 V HN 0.699 nan 8.190 nan 0.000 0.433 125 L N 3.365 124.488 121.223 -0.167 0.000 2.381 125 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 125 L C 0.023 176.930 176.870 0.061 0.000 0.988 125 L CA -0.352 54.476 54.840 -0.021 0.000 0.824 125 L CB 1.737 43.791 42.059 -0.009 0.000 1.263 125 L HN 0.496 nan 8.230 nan 0.000 0.410 126 N N 3.461 122.266 118.700 0.176 0.000 2.415 126 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 126 N C -1.682 173.871 175.510 0.071 0.000 1.271 126 N CA -1.510 51.649 53.050 0.182 0.000 0.913 126 N CB 0.592 39.197 38.487 0.197 0.000 1.129 126 N HN 0.294 nan 8.380 nan 0.000 0.444 127 P HA -0.121 nan 4.420 nan 0.000 0.216 127 P C 0.899 178.187 177.300 -0.020 0.000 1.154 127 P CA 1.630 64.716 63.100 -0.024 0.000 0.865 127 P CB 0.087 31.754 31.700 -0.055 0.000 0.789 128 G N -2.280 106.515 108.800 -0.008 0.000 2.985 128 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 128 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 128 G C 0.173 175.081 174.900 0.013 0.000 1.165 128 G CA 0.180 45.276 45.100 -0.007 0.000 0.776 128 G HN 0.207 nan 8.290 nan 0.000 0.541 129 T N 3.556 118.128 114.554 0.031 0.000 2.771 129 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 129 T C -2.166 172.549 174.700 0.026 0.000 0.954 129 T CA -0.956 61.169 62.100 0.042 0.000 1.045 129 T CB 2.231 71.143 68.868 0.074 0.000 0.917 129 T HN 0.040 nan 8.240 nan 0.000 0.484 130 P HA 0.232 nan 4.420 nan 0.000 0.274 130 P C 0.733 178.044 177.300 0.019 0.000 1.237 130 P CA -0.513 62.597 63.100 0.017 0.000 0.793 130 P CB 1.090 32.801 31.700 0.018 0.000 0.977 131 L N 0.723 121.953 121.223 0.012 0.000 2.275 131 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 131 L C 2.451 179.331 176.870 0.016 0.000 1.119 131 L CA 1.860 56.706 54.840 0.009 0.000 0.790 131 L CB -1.243 40.817 42.059 0.001 0.000 0.919 131 L HN 0.501 nan 8.230 nan 0.000 0.443 132 T N -2.501 112.068 114.554 0.025 0.000 2.849 132 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 132 T C 1.966 176.701 174.700 0.060 0.000 1.066 132 T CA 0.949 63.073 62.100 0.040 0.000 1.130 132 T CB -0.374 68.521 68.868 0.045 0.000 0.864 132 T HN 0.355 nan 8.240 nan 0.000 0.481 133 A N 2.140 124.991 122.820 0.051 0.000 2.024 133 A HA 0.111 4.431 4.320 -0.000 0.000 0.220 133 A C 2.282 179.906 177.584 0.066 0.000 1.164 133 A CA 1.458 53.532 52.037 0.060 0.000 0.643 133 A CB -0.817 18.215 19.000 0.053 0.000 0.806 133 A HN 0.895 nan 8.150 nan 0.000 0.451 134 I N -4.145 116.453 120.570 0.047 0.000 3.976 134 I HA 0.269 4.439 4.170 -0.000 0.000 0.337 134 I C 1.439 177.572 176.117 0.028 0.000 1.359 134 I CA 0.547 61.871 61.300 0.041 0.000 1.098 134 I CB 0.040 38.049 38.000 0.015 0.000 1.027 134 I HN 0.309 nan 8.210 nan 0.000 0.394 135 E N 1.877 122.090 120.200 0.021 0.000 2.070 135 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 135 E C 0.945 177.428 176.600 -0.194 0.000 1.004 135 E CA 1.871 58.221 56.400 -0.082 0.000 0.805 135 E CB -0.209 29.441 29.700 -0.084 0.000 0.744 135 E HN 0.718 nan 8.360 nan 0.000 0.451 136 Y N -0.835 119.493 120.300 0.047 0.000 2.470 136 Y HA 0.140 4.690 4.550 -0.000 0.000 0.302 136 Y C 1.081 177.052 175.900 0.118 0.000 1.194 136 Y CA -0.083 58.059 58.100 0.069 0.000 1.271 136 Y CB 1.057 39.552 38.460 0.058 0.000 1.092 136 Y HN -0.012 nan 8.280 nan 0.000 0.513 137 V N -1.197 118.801 119.914 0.140 0.000 3.426 137 V HA -0.003 4.117 4.120 -0.000 0.000 0.279 137 V C 1.452 177.566 176.094 0.034 0.000 1.544 137 V CA 0.180 62.547 62.300 0.112 0.000 1.017 137 V CB 0.432 32.312 31.823 0.094 0.000 0.821 137 V HN 0.256 nan 8.190 nan 0.000 0.432 138 L N 1.829 123.056 121.223 0.007 0.000 2.127 138 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 138 L C 2.185 179.047 176.870 -0.013 0.000 1.089 138 L CA 2.754 57.585 54.840 -0.014 0.000 0.757 138 L CB -0.515 41.521 42.059 -0.039 0.000 0.899 138 L HN 0.652 nan 8.230 nan 0.000 0.434 139 D N -1.477 118.917 120.400 -0.009 0.000 2.347 139 D HA -0.064 4.576 4.640 -0.000 0.000 0.215 139 D C 1.643 177.947 176.300 0.007 0.000 0.976 139 D CA 0.966 54.965 54.000 -0.002 0.000 0.884 139 D CB 0.081 40.885 40.800 0.005 0.000 0.915 139 D HN 0.414 nan 8.370 nan 0.000 0.526 140 A N 0.936 123.758 122.820 0.003 0.000 2.115 140 A HA 0.259 4.579 4.320 -0.000 0.000 0.211 140 A C 1.358 178.929 177.584 -0.021 0.000 1.169 140 A CA 0.339 52.365 52.037 -0.019 0.000 0.787 140 A CB -0.152 18.805 19.000 -0.072 0.000 0.858 140 A HN 0.208 nan 8.150 nan 0.000 0.474 141 V N -2.032 117.875 119.914 -0.011 0.000 3.003 141 V HA 0.321 4.441 4.120 -0.000 0.000 0.305 141 V C 0.131 176.243 176.094 0.030 0.000 1.078 141 V CA -0.098 62.204 62.300 0.002 0.000 1.083 141 V CB 0.890 32.715 31.823 0.004 0.000 1.039 141 V HN 0.281 nan 8.190 nan 0.000 0.481 142 D N 1.444 121.879 120.400 0.057 0.000 2.389 142 D HA 0.298 4.938 4.640 -0.000 0.000 0.206 142 D C 0.096 176.528 176.300 0.220 0.000 1.055 142 D CA 0.693 54.765 54.000 0.120 0.000 0.856 142 D CB 1.321 42.198 40.800 0.127 0.000 0.957 142 D HN 0.597 nan 8.370 nan 0.000 0.509 143 L N 0.145 121.463 121.223 0.159 0.000 2.556 143 L HA 0.404 4.744 4.340 -0.000 0.000 0.257 143 L C -2.019 174.909 176.870 0.096 0.000 0.955 143 L CA -0.631 54.332 54.840 0.204 0.000 0.850 143 L CB 2.478 44.658 42.059 0.203 0.000 1.398 143 L HN -0.380 nan 8.230 nan 0.000 0.412 144 V N 4.561 124.530 119.914 0.093 0.000 2.588 144 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 144 V C -0.592 175.508 176.094 0.009 0.000 1.042 144 V CA -0.479 61.836 62.300 0.025 0.000 0.877 144 V CB 1.862 33.697 31.823 0.019 0.000 0.996 144 V HN 0.618 nan 8.190 nan 0.000 0.425 145 L N 5.424 126.612 121.223 -0.059 0.000 2.305 145 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 145 L C -1.252 175.559 176.870 -0.097 0.000 1.013 145 L CA -0.666 54.118 54.840 -0.093 0.000 0.819 145 L CB 1.553 43.493 42.059 -0.198 0.000 1.227 145 L HN 0.545 nan 8.230 nan 0.000 0.417 146 I N 5.638 126.175 120.570 -0.056 0.000 2.312 146 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 146 I C 0.056 176.151 176.117 -0.037 0.000 1.008 146 I CA -0.120 61.154 61.300 -0.042 0.000 1.226 146 I CB 1.434 39.419 38.000 -0.024 0.000 1.371 146 I HN 0.483 nan 8.210 nan 0.000 0.468 147 M N 5.413 125.002 119.600 -0.019 0.000 2.143 147 M HA 0.158 4.638 4.480 -0.000 0.000 0.348 147 M C 0.861 177.134 176.300 -0.045 0.000 1.375 147 M CA 0.124 55.434 55.300 0.017 0.000 1.124 147 M CB 0.600 33.264 32.600 0.105 0.000 1.669 147 M HN 0.660 nan 8.290 nan 0.000 0.469 148 S N 2.105 117.755 115.700 -0.083 0.000 2.583 148 S HA 0.436 4.906 4.470 -0.000 0.000 0.239 148 S C 0.248 174.707 174.600 -0.236 0.000 0.966 148 S CA -0.550 57.487 58.200 -0.270 0.000 0.973 148 S CB 0.110 63.062 63.200 -0.413 0.000 0.794 148 S HN 0.501 nan 8.310 nan 0.000 0.463 149 V N 1.441 121.309 119.914 -0.077 0.000 3.077 149 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 149 V C -1.530 174.587 176.094 0.038 0.000 1.276 149 V CA -1.069 61.220 62.300 -0.019 0.000 0.993 149 V CB 2.201 34.050 31.823 0.044 0.000 1.076 149 V HN 0.368 nan 8.190 nan 0.000 0.434 150 N N 5.574 124.297 118.700 0.038 0.000 2.431 150 N HA 0.235 4.975 4.740 -0.000 0.000 0.265 150 N C -2.500 173.167 175.510 0.261 0.000 1.184 150 N CA -0.812 52.292 53.050 0.091 0.000 0.943 150 N CB 1.320 39.757 38.487 -0.084 0.000 1.080 150 N HN 0.438 nan 8.380 nan 0.000 0.477 151 P HA 0.019 nan 4.420 nan 0.000 0.268 151 P C 0.827 178.193 177.300 0.111 0.000 1.204 151 P CA 0.421 63.645 63.100 0.206 0.000 0.768 151 P CB 0.726 32.561 31.700 0.225 0.000 0.842 152 G N 1.759 110.562 108.800 0.005 0.000 2.234 152 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 152 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 152 G C -0.060 174.650 174.900 -0.318 0.000 0.987 152 G CA -0.207 44.773 45.100 -0.201 0.000 0.625 152 G HN 0.440 nan 8.290 nan 0.000 0.532 153 F N 0.997 120.934 119.950 -0.022 0.000 2.380 153 F HA 0.646 5.172 4.527 -0.000 0.000 0.319 153 F C 1.268 177.065 175.800 -0.005 0.000 1.113 153 F CA 0.093 58.080 58.000 -0.021 0.000 1.056 153 F CB 1.011 39.994 39.000 -0.028 0.000 1.289 153 F HN 0.205 nan 8.300 nan 0.000 0.515 154 G N -1.108 107.810 108.800 0.197 0.000 2.461 154 G HA2 0.459 4.419 3.960 -0.000 0.000 0.329 154 G HA3 0.459 4.419 3.960 -0.000 0.000 0.329 154 G C 0.271 175.234 174.900 0.105 0.000 1.170 154 G CA -0.491 44.677 45.100 0.113 0.000 0.935 154 G HN 1.233 nan 8.290 nan 0.000 0.492 155 G N -0.427 108.417 108.800 0.074 0.000 2.272 155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.280 155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.280 155 G C 0.112 175.045 174.900 0.054 0.000 1.067 155 G CA 0.018 45.152 45.100 0.057 0.000 0.902 155 G HN 0.607 nan 8.290 nan 0.000 0.500 156 Q N 0.447 120.288 119.800 0.068 0.000 2.347 156 Q HA 0.557 4.897 4.340 -0.000 0.000 0.262 156 Q C 0.302 176.341 176.000 0.066 0.000 0.980 156 Q CA 0.141 55.982 55.803 0.063 0.000 0.867 156 Q CB 1.729 30.518 28.738 0.086 0.000 1.242 156 Q HN 0.786 nan 8.270 nan 0.000 0.453 157 S N 1.418 117.153 115.700 0.059 0.000 2.568 157 S HA 0.559 5.029 4.470 -0.000 0.000 0.302 157 S C -0.164 174.502 174.600 0.110 0.000 1.082 157 S CA -0.831 57.424 58.200 0.091 0.000 1.009 157 S CB 1.128 64.375 63.200 0.079 0.000 1.069 157 S HN 0.492 nan 8.310 nan 0.000 0.500 158 F N 1.979 121.927 119.950 -0.004 0.000 2.579 158 F HA 0.109 4.636 4.527 -0.000 0.000 0.397 158 F C 0.013 175.803 175.800 -0.018 0.000 1.027 158 F CA -0.089 57.902 58.000 -0.015 0.000 1.217 158 F CB -0.077 38.903 39.000 -0.032 0.000 0.986 158 F HN 0.451 nan 8.300 nan 0.000 0.551 159 I N 7.052 127.258 120.570 -0.606 0.000 2.291 159 I HA 0.043 4.213 4.170 -0.000 0.000 0.292 159 I C 1.094 176.890 176.117 -0.536 0.000 1.064 159 I CA -0.270 60.782 61.300 -0.413 0.000 1.269 159 I CB 1.152 38.965 38.000 -0.312 0.000 1.418 159 I HN 0.668 nan 8.210 nan 0.000 0.485 160 E N 3.389 123.511 120.200 -0.130 0.000 2.114 160 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 160 E C 2.175 178.767 176.600 -0.013 0.000 1.008 160 E CA 2.166 58.603 56.400 0.062 0.000 0.810 160 E CB 0.067 29.828 29.700 0.102 0.000 0.739 160 E HN 0.759 nan 8.360 nan 0.000 0.456 161 S N -0.179 115.483 115.700 -0.063 0.000 2.440 161 S HA -0.212 4.257 4.470 -0.000 0.000 0.240 161 S C 1.623 176.183 174.600 -0.066 0.000 1.014 161 S CA 0.929 59.099 58.200 -0.050 0.000 0.980 161 S CB -0.294 62.873 63.200 -0.054 0.000 0.775 161 S HN 0.196 nan 8.310 nan 0.000 0.499 162 Q N 0.807 120.524 119.800 -0.137 0.000 2.436 162 Q HA 0.129 4.469 4.340 -0.000 0.000 0.209 162 Q C 2.301 178.279 176.000 -0.036 0.000 0.965 162 Q CA 0.703 56.431 55.803 -0.125 0.000 0.910 162 Q CB -0.736 27.854 28.738 -0.247 0.000 0.980 162 Q HN 0.605 nan 8.270 nan 0.000 0.491 163 V N 1.387 121.315 119.914 0.024 0.000 2.358 163 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 163 V C 2.453 178.568 176.094 0.036 0.000 1.047 163 V CA 1.866 64.211 62.300 0.075 0.000 1.035 163 V CB -0.559 31.330 31.823 0.109 0.000 0.658 163 V HN 0.359 nan 8.190 nan 0.000 0.452 164 K N 0.769 121.182 120.400 0.021 0.000 2.097 164 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 164 K C 2.271 178.874 176.600 0.006 0.000 1.049 164 K CA 1.960 58.255 56.287 0.013 0.000 0.933 164 K CB -0.183 32.322 32.500 0.007 0.000 0.717 164 K HN 0.394 nan 8.250 nan 0.000 0.442 165 K N 0.708 121.107 120.400 -0.003 0.000 2.097 165 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 165 K C 2.112 178.712 176.600 0.000 0.000 1.050 165 K CA 1.278 57.561 56.287 -0.006 0.000 0.938 165 K CB -0.058 32.432 32.500 -0.017 0.000 0.718 165 K HN 0.200 nan 8.250 nan 0.000 0.442 166 I N 0.308 120.882 120.570 0.007 0.000 2.252 166 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 166 I C 2.558 178.683 176.117 0.013 0.000 1.102 166 I CA 0.934 62.242 61.300 0.014 0.000 1.385 166 I CB -0.349 37.667 38.000 0.028 0.000 1.064 166 I HN 0.226 nan 8.210 nan 0.000 0.414 167 S N 0.939 116.648 115.700 0.015 0.000 2.348 167 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 167 S C 1.730 176.334 174.600 0.006 0.000 1.033 167 S CA 2.005 60.212 58.200 0.012 0.000 1.010 167 S CB -0.303 62.907 63.200 0.016 0.000 0.891 167 S HN 0.360 nan 8.310 nan 0.000 0.442 168 D N 1.045 121.448 120.400 0.004 0.000 2.149 168 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 168 D C 1.856 178.154 176.300 -0.003 0.000 0.990 168 D CA 0.909 54.910 54.000 0.000 0.000 0.839 168 D CB -0.576 40.224 40.800 -0.001 0.000 0.948 168 D HN 0.364 nan 8.370 nan 0.000 0.460 169 L N 0.675 121.897 121.223 -0.002 0.000 2.017 169 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 169 L C 2.114 178.980 176.870 -0.005 0.000 1.073 169 L CA 1.613 56.451 54.840 -0.004 0.000 0.745 169 L CB -0.272 41.786 42.059 -0.000 0.000 0.894 169 L HN -0.186 nan 8.230 nan 0.000 0.432 170 R N 0.403 120.902 120.500 -0.002 0.000 2.083 170 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 170 R C 2.222 178.517 176.300 -0.010 0.000 1.137 170 R CA 1.688 57.785 56.100 -0.005 0.000 0.951 170 R CB -0.533 29.767 30.300 -0.001 0.000 0.851 170 R HN 0.488 nan 8.270 nan 0.000 0.434 171 K N 0.133 120.529 120.400 -0.007 0.000 2.001 171 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 171 K C 2.264 178.856 176.600 -0.014 0.000 1.050 171 K CA 1.865 58.146 56.287 -0.009 0.000 0.934 171 K CB -0.451 32.045 32.500 -0.006 0.000 0.718 171 K HN 0.150 nan 8.250 nan 0.000 0.443 172 I N 1.219 121.780 120.570 -0.015 0.000 2.145 172 I HA -0.411 3.759 4.170 -0.000 0.000 0.244 172 I C 2.660 178.762 176.117 -0.026 0.000 1.075 172 I CA 1.167 62.454 61.300 -0.022 0.000 1.332 172 I CB -0.548 37.438 38.000 -0.024 0.000 1.033 172 I HN 0.316 nan 8.210 nan 0.000 0.410 173 C N 0.587 119.873 119.300 -0.023 0.000 2.432 173 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 173 C C 3.225 178.199 174.990 -0.027 0.000 1.249 173 C CA 0.946 59.948 59.018 -0.027 0.000 1.725 173 C CB -1.250 26.474 27.740 -0.025 0.000 2.028 173 C HN 0.625 nan 8.230 nan 0.000 0.477 174 A N 0.580 123.386 122.820 -0.024 0.000 1.877 174 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 174 A C 1.974 179.546 177.584 -0.022 0.000 1.186 174 A CA 1.868 53.891 52.037 -0.023 0.000 0.620 174 A CB -0.654 18.334 19.000 -0.019 0.000 0.822 174 A HN 0.714 nan 8.150 nan 0.000 0.443 175 E N -0.427 119.761 120.200 -0.020 0.000 2.049 175 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 175 E C 2.067 178.653 176.600 -0.022 0.000 1.007 175 E CA 1.483 57.871 56.400 -0.019 0.000 0.809 175 E CB -0.215 29.474 29.700 -0.019 0.000 0.749 175 E HN 0.539 nan 8.360 nan 0.000 0.450 176 R N -0.292 120.192 120.500 -0.027 0.000 2.323 176 R HA 0.057 4.397 4.340 -0.000 0.000 0.198 176 R C 0.896 177.180 176.300 -0.027 0.000 0.988 176 R CA 0.457 56.539 56.100 -0.030 0.000 1.041 176 R CB 0.195 30.471 30.300 -0.041 0.000 0.926 176 R HN 0.248 nan 8.270 nan 0.000 0.476 177 G N 1.655 110.439 108.800 -0.026 0.000 2.272 177 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 177 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 177 G C -0.201 174.681 174.900 -0.030 0.000 1.067 177 G CA 0.016 45.101 45.100 -0.026 0.000 0.902 177 G HN 0.183 nan 8.290 nan 0.000 0.500 178 L N -0.500 120.703 121.223 -0.033 0.000 2.342 178 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 178 L C 0.405 177.247 176.870 -0.047 0.000 1.008 178 L CA -0.793 54.025 54.840 -0.036 0.000 0.818 178 L CB 2.212 44.252 42.059 -0.031 0.000 1.296 178 L HN 0.412 nan 8.230 nan 0.000 0.427 179 N N 1.528 120.190 118.700 -0.063 0.000 2.711 179 N HA 0.310 5.050 4.740 -0.000 0.000 0.263 179 N C -2.843 172.590 175.510 -0.130 0.000 1.667 179 N CA -1.047 51.947 53.050 -0.094 0.000 0.785 179 N CB 1.191 39.612 38.487 -0.111 0.000 1.231 179 N HN 0.240 nan 8.380 nan 0.000 0.503 180 P HA 0.136 nan 4.420 nan 0.000 0.276 180 P C -0.490 176.803 177.300 -0.013 0.000 1.261 180 P CA -0.244 62.839 63.100 -0.028 0.000 0.800 180 P CB 0.864 32.586 31.700 0.037 0.000 1.066 181 W N 0.475 121.815 121.300 0.066 0.000 2.181 181 W HA 0.261 4.920 4.660 -0.000 0.000 0.335 181 W C 0.466 177.014 176.519 0.048 0.000 1.310 181 W CA -0.023 57.374 57.345 0.087 0.000 1.226 181 W CB 0.035 29.610 29.460 0.191 0.000 1.155 181 W HN 0.097 nan 8.180 nan 0.000 0.565 182 I N 3.162 123.893 120.570 0.269 0.000 2.359 182 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 182 I C -0.049 176.144 176.117 0.127 0.000 1.018 182 I CA -0.684 60.702 61.300 0.144 0.000 1.173 182 I CB 0.893 38.940 38.000 0.077 0.000 1.326 182 I HN 0.419 nan 8.210 nan 0.000 0.462 183 E N 5.604 125.861 120.200 0.096 0.000 2.214 183 E HA 0.638 4.988 4.350 -0.000 0.000 0.274 183 E C -1.426 175.169 176.600 -0.009 0.000 0.977 183 E CA -0.627 55.791 56.400 0.030 0.000 0.827 183 E CB 2.039 31.760 29.700 0.035 0.000 1.130 183 E HN 0.304 nan 8.360 nan 0.000 0.394 184 V N 3.001 122.896 119.914 -0.031 0.000 2.735 184 V HA 0.390 4.510 4.120 -0.000 0.000 0.310 184 V C -0.944 175.125 176.094 -0.041 0.000 1.061 184 V CA -0.780 61.511 62.300 -0.014 0.000 0.913 184 V CB 2.027 33.871 31.823 0.036 0.000 1.005 184 V HN 0.742 nan 8.190 nan 0.000 0.428 185 D N 2.024 122.414 120.400 -0.018 0.000 2.890 185 D HA 0.648 5.288 4.640 -0.000 0.000 0.233 185 D C -0.346 175.983 176.300 0.049 0.000 1.306 185 D CA 0.386 54.377 54.000 -0.014 0.000 0.929 185 D CB 1.720 42.494 40.800 -0.043 0.000 1.512 185 D HN 1.040 nan 8.370 nan 0.000 0.568 186 G N 1.894 110.743 108.800 0.082 0.000 2.372 186 G HA2 0.503 4.463 3.960 -0.000 0.000 0.207 186 G HA3 0.503 4.463 3.960 -0.000 0.000 0.207 186 G C 0.623 175.639 174.900 0.192 0.000 1.473 186 G CA 0.073 45.237 45.100 0.108 0.000 1.183 186 G HN 1.323 nan 8.290 nan 0.000 0.607 187 G N -0.690 108.204 108.800 0.156 0.000 2.249 187 G HA2 0.016 3.976 3.960 -0.000 0.000 0.273 187 G HA3 0.016 3.976 3.960 -0.000 0.000 0.273 187 G C 0.460 175.445 174.900 0.143 0.000 1.036 187 G CA 0.571 45.773 45.100 0.169 0.000 0.824 187 G HN 1.709 nan 8.290 nan 0.000 0.504 188 V N 0.357 120.326 119.914 0.092 0.000 2.406 188 V HA 0.760 4.880 4.120 -0.000 0.000 0.272 188 V C 0.988 177.056 176.094 -0.042 0.000 1.043 188 V CA 0.497 62.789 62.300 -0.013 0.000 0.915 188 V CB 1.276 33.101 31.823 0.004 0.000 0.988 188 V HN 0.814 nan 8.190 nan 0.000 0.466 189 G N 5.046 113.797 108.800 -0.082 0.000 2.798 189 G HA2 0.586 4.546 3.960 -0.000 0.000 0.286 189 G HA3 0.586 4.546 3.960 -0.000 0.000 0.286 189 G C -2.117 172.747 174.900 -0.060 0.000 1.389 189 G CA -0.933 44.134 45.100 -0.055 0.000 0.894 189 G HN 0.416 nan 8.290 nan 0.000 0.488 190 P HA -0.105 nan 4.420 nan 0.000 0.221 190 P C 1.225 178.532 177.300 0.012 0.000 1.145 190 P CA 1.034 64.126 63.100 -0.014 0.000 0.795 190 P CB 0.279 31.974 31.700 -0.008 0.000 0.775 191 K N 0.687 121.090 120.400 0.004 0.000 2.459 191 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 191 K C 0.834 177.468 176.600 0.057 0.000 1.030 191 K CA 0.944 57.256 56.287 0.043 0.000 1.026 191 K CB -0.811 31.702 32.500 0.023 0.000 0.809 191 K HN 0.238 nan 8.250 nan 0.000 0.504 192 N N -0.522 118.116 118.700 -0.103 0.000 2.082 192 N HA 0.156 4.896 4.740 -0.000 0.000 0.228 192 N C 1.229 176.407 175.510 -0.553 0.000 1.341 192 N CA 0.409 53.220 53.050 -0.398 0.000 0.873 192 N CB 0.133 38.325 38.487 -0.492 0.000 1.137 192 N HN 0.048 nan 8.380 nan 0.000 0.505 193 A N 1.055 123.716 122.820 -0.265 0.000 2.024 193 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 193 A C 1.879 179.358 177.584 -0.174 0.000 1.164 193 A CA 1.484 53.401 52.037 -0.200 0.000 0.643 193 A CB -1.209 17.740 19.000 -0.084 0.000 0.806 193 A HN 0.533 nan 8.150 nan 0.000 0.451 194 Y N -0.288 119.954 120.300 -0.096 0.000 2.207 194 Y HA -0.165 4.385 4.550 -0.000 0.000 0.287 194 Y C 1.920 177.782 175.900 -0.062 0.000 1.156 194 Y CA 1.448 59.507 58.100 -0.067 0.000 1.182 194 Y CB -0.694 37.731 38.460 -0.058 0.000 0.979 194 Y HN 0.185 nan 8.280 nan 0.000 0.521 195 K N 0.804 120.746 120.400 -0.764 0.000 2.020 195 K HA -0.181 4.138 4.320 -0.000 0.000 0.212 195 K C 2.209 178.716 176.600 -0.154 0.000 1.050 195 K CA 2.608 58.623 56.287 -0.454 0.000 0.929 195 K CB -0.592 31.545 32.500 -0.604 0.000 0.714 195 K HN 0.484 nan 8.250 nan 0.000 0.443 196 V N -1.177 118.648 119.914 -0.149 0.000 2.719 196 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 196 V C 1.939 178.027 176.094 -0.010 0.000 1.065 196 V CA 1.127 63.413 62.300 -0.023 0.000 1.086 196 V CB -0.573 31.265 31.823 0.025 0.000 0.700 196 V HN 0.196 nan 8.190 nan 0.000 0.467 197 I N 0.772 121.329 120.570 -0.021 0.000 2.252 197 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 197 I C 2.824 178.956 176.117 0.025 0.000 1.102 197 I CA 1.977 63.282 61.300 0.008 0.000 1.385 197 I CB -0.406 37.605 38.000 0.019 0.000 1.064 197 I HN 0.351 nan 8.210 nan 0.000 0.414 198 E N 1.022 121.246 120.200 0.040 0.000 2.072 198 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 198 E C 2.315 178.934 176.600 0.033 0.000 0.985 198 E CA 1.231 57.660 56.400 0.049 0.000 0.801 198 E CB -0.192 29.556 29.700 0.081 0.000 0.750 198 E HN 0.498 nan 8.360 nan 0.000 0.452 199 A N 0.169 123.006 122.820 0.028 0.000 2.125 199 A HA 0.027 4.346 4.320 -0.000 0.000 0.219 199 A C 1.844 179.440 177.584 0.021 0.000 1.156 199 A CA 1.464 53.517 52.037 0.026 0.000 0.671 199 A CB -0.214 18.804 19.000 0.031 0.000 0.794 199 A HN 0.411 nan 8.150 nan 0.000 0.459 200 G N -3.158 105.654 108.800 0.020 0.000 2.273 200 G HA2 0.256 4.216 3.960 -0.000 0.000 0.162 200 G HA3 0.256 4.216 3.960 -0.000 0.000 0.162 200 G C 0.261 175.175 174.900 0.022 0.000 1.006 200 G CA 0.003 45.112 45.100 0.016 0.000 0.704 200 G HN 1.388 nan 8.290 nan 0.000 0.487 201 A N 0.861 123.697 122.820 0.026 0.000 2.450 201 A HA 0.577 4.897 4.320 -0.000 0.000 0.255 201 A C 1.080 178.687 177.584 0.038 0.000 1.096 201 A CA 0.679 52.736 52.037 0.034 0.000 0.778 201 A CB 0.211 19.226 19.000 0.025 0.000 1.031 201 A HN 0.858 nan 8.150 nan 0.000 0.494 202 N N 1.006 119.752 118.700 0.078 0.000 2.184 202 N HA 0.345 5.085 4.740 -0.000 0.000 0.206 202 N C -0.252 175.305 175.510 0.079 0.000 1.151 202 N CA 0.595 53.708 53.050 0.104 0.000 0.878 202 N CB 0.650 39.226 38.487 0.148 0.000 1.014 202 N HN 0.652 nan 8.380 nan 0.000 0.512 203 A N 0.908 123.728 122.820 0.000 0.000 2.385 203 A HA 0.684 5.003 4.320 -0.000 0.000 0.290 203 A C -1.248 176.230 177.584 -0.177 0.000 1.094 203 A CA -0.676 51.229 52.037 -0.221 0.000 0.729 203 A CB 0.839 19.648 19.000 -0.318 0.000 1.194 203 A HN 0.171 nan 8.150 nan 0.000 0.442 204 L N 2.750 123.841 121.223 -0.220 0.000 2.341 204 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 204 L C -0.648 176.110 176.870 -0.188 0.000 1.005 204 L CA -1.099 53.645 54.840 -0.159 0.000 0.818 204 L CB 1.955 43.942 42.059 -0.119 0.000 1.259 204 L HN 0.391 nan 8.230 nan 0.000 0.418 205 V N 2.359 122.168 119.914 -0.174 0.000 2.394 205 V HA 0.779 4.899 4.120 -0.000 0.000 0.282 205 V C 0.113 176.146 176.094 -0.101 0.000 1.031 205 V CA -0.320 61.860 62.300 -0.200 0.000 0.881 205 V CB 1.493 33.085 31.823 -0.385 0.000 0.982 205 V HN 0.881 nan 8.190 nan 0.000 0.451 206 A N 3.332 126.110 122.820 -0.070 0.000 2.422 206 A HA 0.864 5.184 4.320 -0.000 0.000 0.302 206 A C 0.435 178.031 177.584 0.021 0.000 1.041 206 A CA 0.155 52.174 52.037 -0.030 0.000 0.708 206 A CB 1.943 20.905 19.000 -0.063 0.000 1.257 206 A HN 0.876 nan 8.150 nan 0.000 0.414 207 G N 0.251 109.096 108.800 0.075 0.000 2.534 207 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 207 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 207 G C 1.618 176.626 174.900 0.179 0.000 1.699 207 G CA 1.133 46.337 45.100 0.174 0.000 0.769 207 G HN 1.335 nan 8.290 nan 0.000 0.632 208 S N 1.423 117.205 115.700 0.137 0.000 2.400 208 S HA 0.038 4.508 4.470 -0.000 0.000 0.232 208 S C 2.520 177.170 174.600 0.083 0.000 1.025 208 S CA 1.656 59.932 58.200 0.126 0.000 0.993 208 S CB -0.506 62.753 63.200 0.099 0.000 0.808 208 S HN 0.697 nan 8.310 nan 0.000 0.478 209 A N 1.366 124.211 122.820 0.041 0.000 1.972 209 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 209 A C 2.460 180.026 177.584 -0.031 0.000 1.169 209 A CA 1.769 53.810 52.037 0.006 0.000 0.635 209 A CB -0.851 18.141 19.000 -0.013 0.000 0.810 209 A HN 1.051 nan 8.150 nan 0.000 0.446 210 V N -4.011 115.838 119.914 -0.109 0.000 2.788 210 V HA 0.148 4.268 4.120 -0.000 0.000 0.241 210 V C 2.006 177.884 176.094 -0.361 0.000 1.083 210 V CA 1.035 63.173 62.300 -0.270 0.000 1.103 210 V CB -0.671 30.878 31.823 -0.456 0.000 0.800 210 V HN 0.276 nan 8.190 nan 0.000 0.476 211 F N 2.643 122.510 119.950 -0.139 0.000 2.259 211 F HA 0.315 4.842 4.527 -0.000 0.000 0.298 211 F C 2.429 178.301 175.800 0.120 0.000 1.088 211 F CA 1.543 59.485 58.000 -0.096 0.000 1.358 211 F CB -0.811 38.133 39.000 -0.094 0.000 1.040 211 F HN 0.345 nan 8.300 nan 0.000 0.505 212 G N -0.612 108.332 108.800 0.240 0.000 3.088 212 G HA2 0.346 4.306 3.960 -0.000 0.000 0.212 212 G HA3 0.346 4.306 3.960 -0.000 0.000 0.212 212 G C 0.452 175.444 174.900 0.154 0.000 1.173 212 G CA 0.389 45.601 45.100 0.186 0.000 0.779 212 G HN 0.353 nan 8.290 nan 0.000 0.540 213 A N 0.931 123.856 122.820 0.175 0.000 2.293 213 A HA 0.668 4.988 4.320 -0.000 0.000 0.302 213 A C -0.308 177.355 177.584 0.132 0.000 1.119 213 A CA -1.224 50.893 52.037 0.133 0.000 0.823 213 A CB 1.245 20.311 19.000 0.110 0.000 1.097 213 A HN 0.082 nan 8.150 nan 0.000 0.491 214 P HA -0.094 nan 4.420 nan 0.000 0.215 214 P C -0.059 177.211 177.300 -0.050 0.000 1.157 214 P CA 1.193 64.296 63.100 0.005 0.000 0.863 214 P CB 0.172 31.874 31.700 0.003 0.000 0.787 215 D N -1.984 118.409 120.400 -0.011 0.000 2.502 215 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 215 D C 0.547 176.896 176.300 0.083 0.000 1.092 215 D CA -0.697 53.280 54.000 -0.039 0.000 0.839 215 D CB 1.263 42.049 40.800 -0.023 0.000 1.264 215 D HN -0.193 nan 8.370 nan 0.000 0.511 216 Y N 2.282 122.553 120.300 -0.049 0.000 2.163 216 Y HA -0.086 4.464 4.550 -0.000 0.000 0.288 216 Y C 2.479 178.331 175.900 -0.080 0.000 1.136 216 Y CA 1.150 59.196 58.100 -0.090 0.000 1.147 216 Y CB -1.154 37.241 38.460 -0.107 0.000 0.987 216 Y HN 0.592 nan 8.280 nan 0.000 0.509 217 A N 0.016 122.903 122.820 0.112 0.000 1.978 217 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 217 A C 2.171 179.769 177.584 0.023 0.000 1.170 217 A CA 1.895 53.960 52.037 0.047 0.000 0.636 217 A CB -0.642 18.377 19.000 0.031 0.000 0.810 217 A HN 0.533 nan 8.150 nan 0.000 0.448 218 E N -0.546 119.669 120.200 0.024 0.000 2.072 218 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 218 E C 2.386 178.990 176.600 0.007 0.000 0.982 218 E CA 0.771 57.178 56.400 0.012 0.000 0.803 218 E CB -0.244 29.462 29.700 0.011 0.000 0.755 218 E HN 0.609 nan 8.360 nan 0.000 0.453 219 A N 1.241 124.070 122.820 0.015 0.000 1.877 219 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 219 A C 2.158 179.722 177.584 -0.034 0.000 1.186 219 A CA 1.128 53.161 52.037 -0.006 0.000 0.620 219 A CB -0.620 18.379 19.000 -0.002 0.000 0.822 219 A HN 0.148 nan 8.150 nan 0.000 0.443 220 I N -0.597 119.947 120.570 -0.043 0.000 2.179 220 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 220 I C 2.600 178.692 176.117 -0.041 0.000 1.088 220 I CA 1.923 63.186 61.300 -0.062 0.000 1.357 220 I CB -0.275 37.686 38.000 -0.065 0.000 1.051 220 I HN 0.402 nan 8.210 nan 0.000 0.409 221 K N 1.191 121.578 120.400 -0.022 0.000 2.097 221 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 221 K C 2.056 178.648 176.600 -0.014 0.000 1.050 221 K CA 1.556 57.834 56.287 -0.015 0.000 0.938 221 K CB -0.315 32.181 32.500 -0.006 0.000 0.718 221 K HN 0.367 nan 8.250 nan 0.000 0.442 222 G N 0.915 109.708 108.800 -0.013 0.000 2.471 222 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 222 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 222 G C 1.401 176.294 174.900 -0.012 0.000 1.125 222 G CA 0.435 45.530 45.100 -0.009 0.000 0.775 222 G HN 0.247 nan 8.290 nan 0.000 0.548 223 I N 0.711 121.266 120.570 -0.026 0.000 2.339 223 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 223 I C 2.705 178.804 176.117 -0.030 0.000 1.096 223 I CA 1.220 62.498 61.300 -0.035 0.000 1.408 223 I CB 0.006 37.970 38.000 -0.060 0.000 1.092 223 I HN 0.213 nan 8.210 nan 0.000 0.423 224 K N 0.362 120.742 120.400 -0.033 0.000 2.439 224 K HA -0.020 4.300 4.320 -0.000 0.000 0.197 224 K C 1.221 177.816 176.600 -0.008 0.000 1.041 224 K CA 1.415 57.686 56.287 -0.026 0.000 0.970 224 K CB -0.409 32.072 32.500 -0.031 0.000 0.773 224 K HN 0.346 nan 8.250 nan 0.000 0.479 225 T N -2.148 112.404 114.554 -0.004 0.000 3.174 225 T HA 0.098 4.448 4.350 -0.000 0.000 0.269 225 T C 0.313 175.018 174.700 0.009 0.000 1.017 225 T CA -0.628 61.472 62.100 0.001 0.000 0.899 225 T CB 0.362 69.228 68.868 -0.004 0.000 1.077 225 T HN 0.092 nan 8.240 nan 0.000 0.552 226 S N 1.568 117.282 115.700 0.023 0.000 2.525 226 S HA 0.302 4.772 4.470 -0.000 0.000 0.285 226 S C -0.171 174.473 174.600 0.073 0.000 1.283 226 S CA -0.112 58.123 58.200 0.058 0.000 1.072 226 S CB 0.038 63.290 63.200 0.087 0.000 0.867 226 S HN 0.558 nan 8.310 nan 0.000 0.492 227 K N 1.995 122.399 120.400 0.006 0.000 2.409 227 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 227 K C -0.678 175.699 176.600 -0.372 0.000 1.036 227 K CA -1.123 55.111 56.287 -0.088 0.000 0.871 227 K CB 0.976 33.427 32.500 -0.081 0.000 1.374 227 K HN 0.487 nan 8.250 nan 0.000 0.459 228 R N -0.073 120.116 120.500 -0.517 0.000 3.311 228 R HA 0.271 4.610 4.340 -0.000 0.000 0.332 228 R C -2.602 173.461 176.300 -0.396 0.000 1.317 228 R CA -1.547 54.065 56.100 -0.814 0.000 1.192 228 R CB -1.576 28.165 30.300 -0.931 0.000 1.454 228 R HN 0.222 nan 8.270 nan 0.000 0.605 229 P HA 0.074 nan 4.420 nan 0.000 0.260 229 P C -0.415 176.804 177.300 -0.135 0.000 1.185 229 P CA 0.362 63.369 63.100 -0.155 0.000 0.763 229 P CB 0.710 32.343 31.700 -0.113 0.000 0.776 230 E N 0.000 120.140 120.200 -0.100 0.000 2.725 230 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 230 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 230 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440