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 1u5w_1_D DATA FIRST_RESID 3 DATA SEQUENCE IMHQVVCATT NPAKIQAILQ AFHEIFGEGS CHIASVAVES GVPEQPFGSE DATA SEQUENCE ETRAGARNRV ANARRLLPEA DFWVAIEAGI DGDSTFSWVV IENASQRGEA DATA SEQUENCE RSATLPLPAV ILEKVREGEA LGPVMSRYTG IDEIGRKEGA IGVFTAGKLT DATA SEQUENCE RASVYHQAVI LALSPFHNAV YS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.903 176.117 -0.357 0.000 1.063 3 I CA 0.000 61.167 61.300 -0.222 0.000 1.566 3 I CB 0.000 37.824 38.000 -0.293 0.000 1.214 4 M N 6.327 125.710 119.600 -0.362 0.000 2.080 4 M HA 0.447 4.927 4.480 -0.000 0.000 0.350 4 M C -1.103 174.936 176.300 -0.436 0.000 1.173 4 M CA -0.016 55.070 55.300 -0.356 0.000 1.052 4 M CB 0.273 32.669 32.600 -0.340 0.000 1.577 4 M HN 0.312 nan 8.290 nan 0.000 0.455 5 H N 2.994 121.968 119.070 -0.159 0.000 2.458 5 H HA 0.382 4.938 4.556 -0.000 0.000 0.330 5 H C -0.832 174.395 175.328 -0.168 0.000 1.111 5 H CA -0.530 55.430 56.048 -0.147 0.000 1.245 5 H CB 1.354 31.058 29.762 -0.098 0.000 1.456 5 H HN 0.483 nan 8.280 nan 0.000 0.488 6 Q N 1.802 121.571 119.800 -0.053 0.000 2.372 6 Q HA 0.305 4.645 4.340 -0.000 0.000 0.259 6 Q C -0.865 175.008 176.000 -0.211 0.000 0.993 6 Q CA -0.500 55.235 55.803 -0.112 0.000 0.854 6 Q CB 1.649 30.306 28.738 -0.134 0.000 1.231 6 Q HN 0.413 nan 8.270 nan 0.000 0.462 7 V N 4.443 124.199 119.914 -0.263 0.000 2.417 7 V HA 0.594 4.714 4.120 -0.000 0.000 0.291 7 V C -0.936 174.971 176.094 -0.311 0.000 1.024 7 V CA -0.665 61.396 62.300 -0.398 0.000 0.861 7 V CB 1.566 32.925 31.823 -0.774 0.000 0.985 7 V HN 0.521 nan 8.190 nan 0.000 0.436 8 V N 6.746 126.480 119.914 -0.301 0.000 2.432 8 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 8 V C 0.121 176.198 176.094 -0.027 0.000 1.043 8 V CA -0.343 61.886 62.300 -0.118 0.000 0.925 8 V CB 1.108 32.934 31.823 0.005 0.000 0.985 8 V HN 1.025 nan 8.190 nan 0.000 0.466 9 C N 4.818 124.107 119.300 -0.017 0.000 2.255 9 C HA 0.592 5.052 4.460 -0.000 0.000 0.326 9 C C 1.160 176.179 174.990 0.049 0.000 1.258 9 C CA -0.894 58.131 59.018 0.013 0.000 1.676 9 C CB 0.263 27.994 27.740 -0.015 0.000 2.314 9 C HN 0.957 nan 8.230 nan 0.000 0.509 10 A N 3.552 126.416 122.820 0.074 0.000 3.074 10 A HA 0.503 4.823 4.320 -0.000 0.000 0.251 10 A C 0.513 178.124 177.584 0.046 0.000 1.695 10 A CA 0.404 52.482 52.037 0.068 0.000 1.343 10 A CB -0.339 18.706 19.000 0.075 0.000 1.078 10 A HN 0.926 nan 8.150 nan 0.000 0.644 11 T N -1.612 112.965 114.554 0.038 0.000 2.831 11 T HA 0.374 4.724 4.350 -0.000 0.000 0.333 11 T C 0.423 175.138 174.700 0.026 0.000 1.684 11 T CA 0.372 62.492 62.100 0.033 0.000 1.049 11 T CB 0.877 69.769 68.868 0.039 0.000 1.518 11 T HN 0.639 nan 8.240 nan 0.000 0.491 12 T N -0.222 114.346 114.554 0.024 0.000 3.084 12 T HA 0.320 4.670 4.350 -0.000 0.000 0.270 12 T C 0.474 175.186 174.700 0.020 0.000 1.008 12 T CA -0.342 61.769 62.100 0.018 0.000 0.900 12 T CB -0.136 68.740 68.868 0.014 0.000 1.084 12 T HN 0.495 nan 8.240 nan 0.000 0.538 13 N N 3.283 122.001 118.700 0.029 0.000 2.427 13 N HA 0.140 4.880 4.740 -0.000 0.000 0.269 13 N C -1.846 173.683 175.510 0.033 0.000 1.235 13 N CA -1.667 51.403 53.050 0.034 0.000 0.934 13 N CB 1.631 40.149 38.487 0.052 0.000 1.121 13 N HN 0.045 nan 8.380 nan 0.000 0.480 14 P HA -0.126 nan 4.420 nan 0.000 0.216 14 P C 0.782 178.095 177.300 0.022 0.000 1.150 14 P CA 1.428 64.537 63.100 0.015 0.000 0.843 14 P CB 0.199 31.902 31.700 0.005 0.000 0.787 15 A N -0.109 122.725 122.820 0.023 0.000 1.902 15 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 15 A C 2.096 179.725 177.584 0.074 0.000 1.181 15 A CA 1.697 53.747 52.037 0.020 0.000 0.623 15 A CB -0.946 18.047 19.000 -0.012 0.000 0.818 15 A HN 0.147 nan 8.150 nan 0.000 0.443 16 K N -0.435 120.033 120.400 0.114 0.000 2.057 16 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 16 K C 1.795 178.462 176.600 0.111 0.000 1.050 16 K CA 1.183 57.570 56.287 0.166 0.000 0.935 16 K CB -0.288 32.299 32.500 0.145 0.000 0.715 16 K HN 0.366 nan 8.250 nan 0.000 0.439 17 I N 1.840 122.450 120.570 0.066 0.000 2.208 17 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 17 I C 2.562 178.703 176.117 0.040 0.000 1.097 17 I CA 1.537 62.859 61.300 0.036 0.000 1.363 17 I CB -1.164 36.843 38.000 0.013 0.000 1.051 17 I HN 0.344 nan 8.210 nan 0.000 0.413 18 Q N 0.660 120.487 119.800 0.045 0.000 2.096 18 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 18 Q C 2.331 178.380 176.000 0.081 0.000 0.982 18 Q CA 2.203 58.032 55.803 0.043 0.000 0.850 18 Q CB 0.051 28.805 28.738 0.026 0.000 0.901 18 Q HN 0.516 nan 8.270 nan 0.000 0.422 19 A N 0.953 123.846 122.820 0.122 0.000 1.877 19 A HA -0.179 4.140 4.320 -0.000 0.000 0.216 19 A C 1.945 179.647 177.584 0.196 0.000 1.186 19 A CA 1.356 53.512 52.037 0.197 0.000 0.620 19 A CB -0.607 18.543 19.000 0.251 0.000 0.822 19 A HN 0.429 nan 8.150 nan 0.000 0.443 20 I N -0.520 120.142 120.570 0.153 0.000 2.163 20 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 20 I C 2.475 178.705 176.117 0.189 0.000 1.085 20 I CA 1.360 62.769 61.300 0.182 0.000 1.347 20 I CB -1.443 36.620 38.000 0.105 0.000 1.044 20 I HN 0.359 nan 8.210 nan 0.000 0.408 21 L N 0.801 122.052 121.223 0.046 0.000 2.046 21 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 21 L C 2.630 179.456 176.870 -0.073 0.000 1.077 21 L CA 1.821 56.602 54.840 -0.099 0.000 0.747 21 L CB -0.903 41.090 42.059 -0.110 0.000 0.896 21 L HN 0.285 nan 8.230 nan 0.000 0.432 22 Q N -1.046 118.814 119.800 0.101 0.000 2.119 22 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 22 Q C 2.069 178.243 176.000 0.289 0.000 0.972 22 Q CA 1.584 57.506 55.803 0.198 0.000 0.847 22 Q CB -0.090 28.735 28.738 0.145 0.000 0.903 22 Q HN 0.658 nan 8.270 nan 0.000 0.433 23 A N -0.094 122.883 122.820 0.262 0.000 1.873 23 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 23 A C 1.719 179.277 177.584 -0.044 0.000 1.186 23 A CA 0.932 52.988 52.037 0.032 0.000 0.616 23 A CB -0.869 18.062 19.000 -0.115 0.000 0.823 23 A HN 0.453 nan 8.150 nan 0.000 0.442 24 F N -0.433 119.478 119.950 -0.066 0.000 2.216 24 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 24 F C 2.488 178.346 175.800 0.098 0.000 1.085 24 F CA 1.644 59.629 58.000 -0.025 0.000 1.326 24 F CB -0.154 38.770 39.000 -0.127 0.000 1.027 24 F HN 0.310 nan 8.300 nan 0.000 0.497 25 H N -0.232 118.974 119.070 0.226 0.000 2.428 25 H HA -0.052 4.504 4.556 0.000 0.000 0.296 25 H C 2.136 177.507 175.328 0.072 0.000 1.062 25 H CA 1.075 57.215 56.048 0.154 0.000 1.350 25 H CB -0.214 29.619 29.762 0.118 0.000 1.403 25 H HN 0.219 nan 8.280 nan 0.000 0.533 26 E N 0.370 120.661 120.200 0.152 0.000 2.017 26 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 26 E C 2.382 178.912 176.600 -0.117 0.000 0.997 26 E CA 0.661 57.078 56.400 0.029 0.000 0.804 26 E CB -0.271 29.441 29.700 0.019 0.000 0.757 26 E HN 0.280 nan 8.360 nan 0.000 0.448 27 I N -0.263 120.130 120.570 -0.295 0.000 2.286 27 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 27 I C 1.854 177.576 176.117 -0.659 0.000 1.104 27 I CA 1.124 62.033 61.300 -0.652 0.000 1.397 27 I CB -0.243 37.108 38.000 -1.081 0.000 1.072 27 I HN -0.003 nan 8.210 nan 0.000 0.417 28 F N -0.058 119.856 119.950 -0.060 0.000 2.695 28 F HA 0.496 5.023 4.527 -0.000 0.000 0.303 28 F C 1.207 177.072 175.800 0.109 0.000 1.091 28 F CA 0.320 58.355 58.000 0.060 0.000 1.300 28 F CB -0.009 39.093 39.000 0.170 0.000 1.071 28 F HN 0.069 nan 8.300 nan 0.000 0.578 29 G N 0.855 109.790 108.800 0.224 0.000 2.663 29 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 29 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 29 G C -0.852 174.143 174.900 0.158 0.000 1.246 29 G CA -1.306 43.890 45.100 0.160 0.000 0.795 29 G HN -0.070 nan 8.290 nan 0.000 0.627 30 E N 0.292 120.469 120.200 -0.037 0.000 2.413 30 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 30 E C 1.529 177.998 176.600 -0.218 0.000 1.015 30 E CA 1.233 57.427 56.400 -0.343 0.000 0.916 30 E CB 0.765 30.324 29.700 -0.236 0.000 0.947 30 E HN 2.233 nan 8.360 nan 0.000 0.440 31 G N 2.542 111.128 108.800 -0.357 0.000 2.196 31 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 31 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 31 G C 0.804 175.826 174.900 0.203 0.000 0.975 31 G CA 1.013 46.119 45.100 0.010 0.000 0.648 31 G HN 0.553 nan 8.290 nan 0.000 0.538 32 S N -1.914 113.952 115.700 0.278 0.000 2.577 32 S HA 0.429 4.899 4.470 -0.000 0.000 0.219 32 S C 0.763 175.551 174.600 0.313 0.000 0.962 32 S CA 0.400 58.756 58.200 0.259 0.000 0.921 32 S CB 0.353 63.705 63.200 0.253 0.000 0.789 32 S HN 1.285 nan 8.310 nan 0.000 0.497 33 C N 3.001 122.538 119.300 0.395 0.000 2.322 33 C HA 0.653 5.113 4.460 -0.000 0.000 0.324 33 C C -1.124 173.994 174.990 0.214 0.000 1.249 33 C CA -0.611 58.528 59.018 0.201 0.000 1.453 33 C CB -0.639 27.052 27.740 -0.082 0.000 2.145 33 C HN 0.572 nan 8.230 nan 0.000 0.466 34 H N 6.269 125.294 119.070 -0.076 0.000 2.673 34 H HA 0.444 5.000 4.556 -0.000 0.000 0.293 34 H C 0.393 175.638 175.328 -0.138 0.000 1.065 34 H CA -0.284 55.717 56.048 -0.078 0.000 1.236 34 H CB 0.599 30.326 29.762 -0.060 0.000 1.389 34 H HN 0.786 nan 8.280 nan 0.000 0.481 35 I N -0.102 120.420 120.570 -0.079 0.000 2.440 35 I HA 0.745 4.915 4.170 -0.000 0.000 0.294 35 I C -0.228 175.844 176.117 -0.075 0.000 0.995 35 I CA -1.041 60.187 61.300 -0.120 0.000 1.306 35 I CB 1.604 39.522 38.000 -0.138 0.000 1.407 35 I HN 0.450 nan 8.210 nan 0.000 0.501 36 A N 4.490 127.265 122.820 -0.075 0.000 2.311 36 A HA 0.553 4.873 4.320 -0.000 0.000 0.306 36 A C -0.329 177.240 177.584 -0.026 0.000 1.189 36 A CA -0.500 51.513 52.037 -0.039 0.000 0.791 36 A CB 1.266 20.249 19.000 -0.029 0.000 1.172 36 A HN 0.783 nan 8.150 nan 0.000 0.481 37 S N 1.786 117.478 115.700 -0.014 0.000 2.480 37 S HA 0.638 5.108 4.470 -0.000 0.000 0.286 37 S C -0.702 173.906 174.600 0.014 0.000 1.180 37 S CA -0.382 57.818 58.200 -0.001 0.000 1.075 37 S CB 0.920 64.117 63.200 -0.004 0.000 0.996 37 S HN 1.689 nan 8.310 nan 0.000 0.487 38 V N 4.266 124.195 119.914 0.026 0.000 2.808 38 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 38 V C -0.395 175.718 176.094 0.031 0.000 1.099 38 V CA -0.491 61.828 62.300 0.031 0.000 0.920 38 V CB 1.729 33.578 31.823 0.044 0.000 1.014 38 V HN 1.153 nan 8.190 nan 0.000 0.425 39 A N 5.886 128.721 122.820 0.024 0.000 2.301 39 A HA 0.862 5.182 4.320 -0.000 0.000 0.298 39 A C -0.291 177.305 177.584 0.020 0.000 1.185 39 A CA 0.199 52.248 52.037 0.021 0.000 0.830 39 A CB 1.031 20.041 19.000 0.017 0.000 1.112 39 A HN 1.972 nan 8.150 nan 0.000 0.508 40 V N -0.601 119.324 119.914 0.019 0.000 3.167 40 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 40 V C -0.555 175.545 176.094 0.010 0.000 1.207 40 V CA -1.174 61.134 62.300 0.014 0.000 1.059 40 V CB 1.569 33.401 31.823 0.015 0.000 1.079 40 V HN 0.751 nan 8.190 nan 0.000 0.446 41 E N 1.240 121.442 120.200 0.005 0.000 2.373 41 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 41 E C 0.944 177.545 176.600 0.002 0.000 1.073 41 E CA 0.560 56.962 56.400 0.003 0.000 0.894 41 E CB 1.669 31.369 29.700 0.000 0.000 1.008 41 E HN 0.972 nan 8.360 nan 0.000 0.420 42 S N 0.807 116.509 115.700 0.003 0.000 2.492 42 S HA 0.106 4.576 4.470 -0.000 0.000 0.218 42 S C 1.447 176.046 174.600 -0.001 0.000 1.016 42 S CA 0.474 58.674 58.200 0.001 0.000 0.916 42 S CB 0.052 63.254 63.200 0.003 0.000 0.791 42 S HN 0.748 nan 8.310 nan 0.000 0.513 43 G N 0.620 109.421 108.800 0.001 0.000 2.187 43 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.261 43 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.261 43 G C 0.027 174.932 174.900 0.007 0.000 1.000 43 G CA 0.541 45.642 45.100 0.001 0.000 0.718 43 G HN 1.134 nan 8.290 nan 0.000 0.519 44 V N 0.719 120.641 119.914 0.013 0.000 3.040 44 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 44 V C -1.809 174.305 176.094 0.033 0.000 1.115 44 V CA -1.627 60.687 62.300 0.024 0.000 0.998 44 V CB 2.213 34.049 31.823 0.021 0.000 1.042 44 V HN 0.140 nan 8.190 nan 0.000 0.433 45 P HA 0.029 nan 4.420 nan 0.000 0.267 45 P C 0.617 177.946 177.300 0.048 0.000 1.201 45 P CA 0.284 63.421 63.100 0.062 0.000 0.775 45 P CB 0.592 32.354 31.700 0.103 0.000 0.854 46 E N 0.846 121.073 120.200 0.045 0.000 2.147 46 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 46 E C 0.514 177.120 176.600 0.011 0.000 1.005 46 E CA 1.256 57.673 56.400 0.028 0.000 0.810 46 E CB 0.149 29.869 29.700 0.034 0.000 0.736 46 E HN 0.356 nan 8.360 nan 0.000 0.460 47 Q N 1.044 120.860 119.800 0.026 0.000 2.523 47 Q HA 0.255 4.595 4.340 -0.000 0.000 0.251 47 Q C -2.557 173.390 176.000 -0.089 0.000 1.033 47 Q CA -2.806 52.959 55.803 -0.062 0.000 0.746 47 Q CB 1.626 30.333 28.738 -0.052 0.000 1.189 47 Q HN -0.011 nan 8.270 nan 0.000 0.508 48 P HA 0.152 nan 4.420 nan 0.000 0.271 48 P C -1.028 176.185 177.300 -0.146 0.000 1.218 48 P CA 0.033 63.125 63.100 -0.013 0.000 0.780 48 P CB 0.553 32.254 31.700 0.002 0.000 0.901 49 F N 0.822 120.830 119.950 0.095 0.000 2.529 49 F HA 0.595 5.122 4.527 0.000 0.000 0.320 49 F C 0.908 176.798 175.800 0.149 0.000 1.118 49 F CA 0.228 58.299 58.000 0.119 0.000 0.915 49 F CB 2.029 41.078 39.000 0.081 0.000 1.161 49 F HN 0.698 nan 8.300 nan 0.000 0.445 50 G N 1.459 110.473 108.800 0.356 0.000 2.692 50 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 50 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 50 G C 0.498 175.624 174.900 0.377 0.000 1.243 50 G CA -0.300 44.976 45.100 0.294 0.000 0.782 50 G HN 0.860 nan 8.290 nan 0.000 0.625 51 S N -0.298 115.603 115.700 0.334 0.000 2.359 51 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 51 S C 2.015 176.871 174.600 0.426 0.000 1.035 51 S CA 2.301 60.821 58.200 0.533 0.000 1.018 51 S CB -0.276 63.142 63.200 0.363 0.000 0.876 51 S HN 0.871 nan 8.310 nan 0.000 0.448 52 E N 0.443 120.774 120.200 0.218 0.000 2.023 52 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 52 E C 2.137 178.772 176.600 0.059 0.000 1.003 52 E CA 1.656 58.107 56.400 0.084 0.000 0.809 52 E CB -0.421 29.317 29.700 0.063 0.000 0.755 52 E HN 0.743 nan 8.360 nan 0.000 0.449 53 E N -0.587 119.679 120.200 0.110 0.000 2.058 53 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 53 E C 1.961 178.610 176.600 0.082 0.000 0.997 53 E CA 2.094 58.549 56.400 0.091 0.000 0.801 53 E CB -0.071 29.707 29.700 0.130 0.000 0.746 53 E HN 0.250 nan 8.360 nan 0.000 0.450 54 T N 0.419 115.068 114.554 0.157 0.000 2.684 54 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 54 T C 1.866 176.612 174.700 0.078 0.000 1.036 54 T CA 1.480 63.665 62.100 0.142 0.000 1.148 54 T CB -0.311 68.705 68.868 0.247 0.000 0.863 54 T HN 0.185 nan 8.240 nan 0.000 0.436 55 R N 0.816 121.288 120.500 -0.047 0.000 2.096 55 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 55 R C 2.597 178.749 176.300 -0.247 0.000 1.127 55 R CA 1.303 57.121 56.100 -0.470 0.000 0.968 55 R CB -0.409 29.290 30.300 -1.002 0.000 0.861 55 R HN 0.396 nan 8.270 nan 0.000 0.440 56 A N 0.026 122.764 122.820 -0.138 0.000 1.933 56 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 56 A C 2.291 179.842 177.584 -0.056 0.000 1.175 56 A CA 1.608 53.592 52.037 -0.088 0.000 0.628 56 A CB -1.067 17.904 19.000 -0.048 0.000 0.814 56 A HN 0.563 nan 8.150 nan 0.000 0.444 57 G N -0.424 108.356 108.800 -0.032 0.000 2.418 57 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 57 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 57 G C 1.748 176.638 174.900 -0.018 0.000 1.158 57 G CA 1.468 46.558 45.100 -0.016 0.000 0.771 57 G HN 0.777 nan 8.290 nan 0.000 0.545 58 A N 0.755 123.562 122.820 -0.020 0.000 1.898 58 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 58 A C 2.453 180.032 177.584 -0.009 0.000 1.181 58 A CA 1.605 53.642 52.037 -0.000 0.000 0.620 58 A CB -0.377 18.643 19.000 0.033 0.000 0.819 58 A HN 0.352 nan 8.150 nan 0.000 0.442 59 R N -0.258 120.214 120.500 -0.046 0.000 2.073 59 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 59 R C 2.079 178.358 176.300 -0.035 0.000 1.134 59 R CA 1.667 57.741 56.100 -0.043 0.000 0.952 59 R CB -0.548 29.706 30.300 -0.078 0.000 0.850 59 R HN 0.695 nan 8.270 nan 0.000 0.433 60 N N 0.353 119.031 118.700 -0.037 0.000 2.069 60 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 60 N C 1.860 177.355 175.510 -0.024 0.000 1.031 60 N CA 1.047 54.077 53.050 -0.032 0.000 0.852 60 N CB -0.096 38.376 38.487 -0.026 0.000 1.018 60 N HN 0.181 nan 8.380 nan 0.000 0.423 61 R N 0.608 121.103 120.500 -0.009 0.000 2.091 61 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 61 R C 2.226 178.533 176.300 0.011 0.000 1.136 61 R CA 0.928 57.032 56.100 0.005 0.000 0.959 61 R CB -0.477 29.834 30.300 0.018 0.000 0.856 61 R HN 0.113 nan 8.270 nan 0.000 0.437 62 V N 0.934 120.858 119.914 0.016 0.000 2.295 62 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 62 V C 2.452 178.499 176.094 -0.079 0.000 1.049 62 V CA 2.032 64.347 62.300 0.026 0.000 1.024 62 V CB -0.673 31.183 31.823 0.056 0.000 0.648 62 V HN 0.431 nan 8.190 nan 0.000 0.447 63 A N 0.172 122.936 122.820 -0.093 0.000 1.877 63 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 63 A C 2.072 179.571 177.584 -0.141 0.000 1.186 63 A CA 2.022 53.971 52.037 -0.146 0.000 0.620 63 A CB -0.703 18.236 19.000 -0.102 0.000 0.822 63 A HN 0.593 nan 8.150 nan 0.000 0.443 64 N N 0.347 118.999 118.700 -0.080 0.000 2.166 64 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 64 N C 1.871 177.351 175.510 -0.051 0.000 1.019 64 N CA 1.490 54.506 53.050 -0.057 0.000 0.856 64 N CB -0.471 38.000 38.487 -0.027 0.000 0.993 64 N HN 0.493 nan 8.380 nan 0.000 0.426 65 A N 1.449 124.248 122.820 -0.036 0.000 1.898 65 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 65 A C 2.246 179.807 177.584 -0.038 0.000 1.181 65 A CA 0.880 52.935 52.037 0.031 0.000 0.620 65 A CB -0.351 18.733 19.000 0.140 0.000 0.819 65 A HN 0.200 nan 8.150 nan 0.000 0.442 66 R N -0.926 119.360 120.500 -0.358 0.000 2.105 66 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 66 R C 2.451 178.586 176.300 -0.275 0.000 1.135 66 R CA 1.582 57.257 56.100 -0.708 0.000 0.967 66 R CB -0.263 29.392 30.300 -1.075 0.000 0.861 66 R HN 0.579 nan 8.270 nan 0.000 0.442 67 R N 0.825 121.218 120.500 -0.177 0.000 2.115 67 R HA -0.040 4.299 4.340 -0.000 0.000 0.226 67 R C 1.847 178.129 176.300 -0.030 0.000 1.100 67 R CA 0.964 57.007 56.100 -0.095 0.000 0.980 67 R CB 0.047 30.299 30.300 -0.079 0.000 0.875 67 R HN 0.196 nan 8.270 nan 0.000 0.445 68 L N -0.034 121.188 121.223 -0.002 0.000 2.307 68 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 68 L C 0.622 177.533 176.870 0.068 0.000 1.099 68 L CA 0.448 55.305 54.840 0.029 0.000 0.816 68 L CB 0.323 42.401 42.059 0.032 0.000 0.952 68 L HN 0.130 nan 8.230 nan 0.000 0.455 69 L N 1.098 122.397 121.223 0.127 0.000 2.551 69 L HA 0.232 4.572 4.340 -0.000 0.000 0.248 69 L C -1.691 175.386 176.870 0.345 0.000 1.509 69 L CA -0.752 54.205 54.840 0.195 0.000 0.842 69 L CB 1.308 43.487 42.059 0.201 0.000 1.087 69 L HN -0.167 nan 8.230 nan 0.000 0.512 70 P HA -0.117 nan 4.420 nan 0.000 0.234 70 P C 0.423 177.934 177.300 0.352 0.000 1.167 70 P CA 0.986 64.243 63.100 0.262 0.000 0.763 70 P CB 0.480 32.229 31.700 0.082 0.000 0.835 71 E N -0.442 119.897 120.200 0.230 0.000 2.423 71 E HA 0.320 4.670 4.350 -0.000 0.000 0.198 71 E C 0.736 177.344 176.600 0.014 0.000 1.038 71 E CA -0.354 56.119 56.400 0.122 0.000 1.011 71 E CB 0.517 30.250 29.700 0.056 0.000 1.118 71 E HN 0.202 nan 8.360 nan 0.000 0.451 72 A N 0.539 123.325 122.820 -0.056 0.000 2.240 72 A HA 0.298 4.618 4.320 -0.000 0.000 0.292 72 A C 0.393 177.588 177.584 -0.649 0.000 1.121 72 A CA -0.310 51.475 52.037 -0.421 0.000 0.851 72 A CB 0.540 19.117 19.000 -0.705 0.000 1.167 72 A HN -0.089 nan 8.150 nan 0.000 0.503 73 D N -1.640 118.382 120.400 -0.629 0.000 2.324 73 D HA 0.284 4.924 4.640 -0.000 0.000 0.212 73 D C -0.610 175.038 176.300 -1.087 0.000 0.984 73 D CA 1.099 54.715 54.000 -0.641 0.000 0.885 73 D CB 0.171 40.820 40.800 -0.251 0.000 0.996 73 D HN 0.370 nan 8.370 nan 0.000 0.505 74 F N -0.874 118.552 119.950 -0.872 0.000 2.626 74 F HA 0.467 4.994 4.527 -0.000 0.000 0.311 74 F C -1.143 174.163 175.800 -0.824 0.000 1.088 74 F CA -1.139 56.444 58.000 -0.695 0.000 0.949 74 F CB 1.871 40.603 39.000 -0.447 0.000 1.322 74 F HN -0.225 nan 8.300 nan 0.000 0.461 75 W N 2.608 123.975 121.300 0.112 0.000 2.900 75 W HA 0.680 5.340 4.660 0.000 0.000 0.336 75 W C -1.541 175.025 176.519 0.078 0.000 1.064 75 W CA -0.942 56.435 57.345 0.052 0.000 1.237 75 W CB 1.776 31.254 29.460 0.031 0.000 1.391 75 W HN 0.341 nan 8.180 nan 0.000 0.468 76 V N 2.557 122.609 119.914 0.230 0.000 2.925 76 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 76 V C -1.292 174.882 176.094 0.133 0.000 1.104 76 V CA -0.594 61.816 62.300 0.182 0.000 0.954 76 V CB 1.833 33.758 31.823 0.171 0.000 1.022 76 V HN 0.623 nan 8.190 nan 0.000 0.427 77 A N 6.358 129.247 122.820 0.115 0.000 2.515 77 A HA 0.915 5.235 4.320 -0.000 0.000 0.298 77 A C -1.361 176.253 177.584 0.048 0.000 1.059 77 A CA -0.612 51.469 52.037 0.074 0.000 0.698 77 A CB 1.678 20.717 19.000 0.065 0.000 1.289 77 A HN 0.882 nan 8.150 nan 0.000 0.404 78 I N 1.167 121.743 120.570 0.011 0.000 2.447 78 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 78 I C -0.688 175.386 176.117 -0.072 0.000 1.023 78 I CA -0.389 60.874 61.300 -0.063 0.000 1.083 78 I CB 2.088 40.009 38.000 -0.132 0.000 1.245 78 I HN 0.760 nan 8.210 nan 0.000 0.434 79 E N 5.067 125.217 120.200 -0.083 0.000 2.191 79 E HA 0.692 5.042 4.350 -0.000 0.000 0.263 79 E C -0.881 175.605 176.600 -0.189 0.000 0.881 79 E CA -0.441 55.908 56.400 -0.084 0.000 0.757 79 E CB 1.760 31.443 29.700 -0.028 0.000 1.147 79 E HN 0.686 nan 8.360 nan 0.000 0.414 80 A N 2.954 125.663 122.820 -0.185 0.000 2.302 80 A HA 0.848 5.168 4.320 -0.000 0.000 0.285 80 A C 0.280 177.676 177.584 -0.313 0.000 1.105 80 A CA 0.268 52.141 52.037 -0.274 0.000 0.816 80 A CB 1.019 19.957 19.000 -0.102 0.000 1.067 80 A HN 0.670 nan 8.150 nan 0.000 0.489 81 G N -0.494 108.018 108.800 -0.480 0.000 2.660 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 81 G C -1.397 173.426 174.900 -0.128 0.000 1.432 81 G CA -0.632 44.282 45.100 -0.309 0.000 0.807 81 G HN 0.666 nan 8.290 nan 0.000 0.485 82 I N 0.862 121.374 120.570 -0.097 0.000 2.354 82 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 82 I C -1.139 175.111 176.117 0.222 0.000 0.989 82 I CA -0.463 60.844 61.300 0.010 0.000 1.188 82 I CB 1.985 39.834 38.000 -0.252 0.000 1.342 82 I HN 0.297 nan 8.210 nan 0.000 0.457 83 D N 5.146 125.697 120.400 0.251 0.000 2.505 83 D HA 0.516 5.156 4.640 -0.000 0.000 0.250 83 D C 0.444 176.787 176.300 0.072 0.000 1.164 83 D CA 0.601 54.681 54.000 0.133 0.000 0.870 83 D CB 1.468 42.188 40.800 -0.134 0.000 1.160 83 D HN 0.756 nan 8.370 nan 0.000 0.549 84 G N 4.509 113.365 108.800 0.093 0.000 2.596 84 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.304 84 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.304 84 G C 0.365 175.305 174.900 0.065 0.000 1.189 84 G CA 0.367 45.503 45.100 0.060 0.000 0.986 84 G HN 0.575 nan 8.290 nan 0.000 0.548 85 D N 1.710 122.126 120.400 0.028 0.000 2.491 85 D HA 0.422 5.062 4.640 -0.000 0.000 0.228 85 D C 0.947 177.248 176.300 0.001 0.000 1.183 85 D CA 1.048 55.056 54.000 0.013 0.000 0.827 85 D CB 0.236 41.029 40.800 -0.012 0.000 0.989 85 D HN 0.767 nan 8.370 nan 0.000 0.494 86 S N -1.547 114.171 115.700 0.029 0.000 2.651 86 S HA 0.577 5.047 4.470 -0.000 0.000 0.279 86 S C -0.522 174.142 174.600 0.107 0.000 1.148 86 S CA -0.686 57.536 58.200 0.037 0.000 0.837 86 S CB 2.873 66.087 63.200 0.022 0.000 1.138 86 S HN -0.118 nan 8.310 nan 0.000 0.478 87 T N 1.066 115.693 114.554 0.122 0.000 2.885 87 T HA 0.806 5.156 4.350 -0.000 0.000 0.285 87 T C -0.973 173.886 174.700 0.264 0.000 1.019 87 T CA -0.632 61.565 62.100 0.162 0.000 1.010 87 T CB 0.260 69.173 68.868 0.075 0.000 1.022 87 T HN 1.045 nan 8.240 nan 0.000 0.466 88 F N 0.736 120.688 119.950 0.004 0.000 3.169 88 F HA 0.808 5.335 4.527 -0.000 0.000 0.325 88 F C -1.085 174.701 175.800 -0.024 0.000 1.175 88 F CA -0.931 57.066 58.000 -0.005 0.000 0.887 88 F CB 0.950 39.905 39.000 -0.075 0.000 1.457 88 F HN 0.646 nan 8.300 nan 0.000 0.496 89 S N -1.192 114.102 115.700 -0.677 0.000 2.570 89 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 89 S C -2.246 172.098 174.600 -0.426 0.000 1.149 89 S CA -0.741 57.011 58.200 -0.746 0.000 0.837 89 S CB 1.443 64.286 63.200 -0.595 0.000 1.124 89 S HN 0.858 nan 8.310 nan 0.000 0.465 90 W N 0.784 121.909 121.300 -0.292 0.000 2.606 90 W HA 0.670 5.330 4.660 -0.000 0.000 0.332 90 W C -0.573 175.873 176.519 -0.122 0.000 1.052 90 W CA -0.664 56.633 57.345 -0.081 0.000 1.223 90 W CB 2.013 31.471 29.460 -0.004 0.000 1.383 90 W HN 0.678 nan 8.180 nan 0.000 0.524 91 V N 5.663 125.750 119.914 0.288 0.000 2.487 91 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 91 V C -1.437 174.797 176.094 0.232 0.000 1.028 91 V CA -0.680 61.713 62.300 0.154 0.000 0.860 91 V CB 1.379 33.235 31.823 0.054 0.000 0.991 91 V HN 0.286 nan 8.190 nan 0.000 0.427 92 V N 7.994 128.010 119.914 0.170 0.000 2.555 92 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 92 V C -0.255 175.954 176.094 0.191 0.000 1.038 92 V CA -0.478 61.922 62.300 0.167 0.000 0.887 92 V CB 1.842 33.723 31.823 0.097 0.000 0.991 92 V HN 0.796 nan 8.190 nan 0.000 0.434 93 I N 3.752 124.472 120.570 0.251 0.000 2.569 93 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 93 I C -0.523 175.844 176.117 0.416 0.000 1.088 93 I CA -0.413 61.064 61.300 0.295 0.000 1.047 93 I CB 2.379 40.529 38.000 0.251 0.000 1.237 93 I HN 0.599 nan 8.210 nan 0.000 0.421 94 E N 4.632 125.074 120.200 0.404 0.000 2.343 94 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 94 E C -1.289 175.584 176.600 0.456 0.000 0.895 94 E CA -0.809 55.876 56.400 0.476 0.000 0.767 94 E CB 3.173 33.076 29.700 0.338 0.000 1.248 94 E HN 0.773 nan 8.360 nan 0.000 0.440 95 N N -0.490 118.456 118.700 0.411 0.000 3.379 95 N HA 0.526 5.266 4.740 -0.000 0.000 0.350 95 N C 0.744 176.438 175.510 0.306 0.000 1.553 95 N CA -0.359 52.769 53.050 0.130 0.000 0.712 95 N CB 0.799 39.102 38.487 -0.308 0.000 1.880 95 N HN 0.326 nan 8.380 nan 0.000 0.648 96 A N 0.025 122.941 122.820 0.161 0.000 1.892 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 96 A C 1.846 179.506 177.584 0.126 0.000 1.188 96 A CA 2.661 54.795 52.037 0.162 0.000 0.631 96 A CB -1.141 17.905 19.000 0.077 0.000 0.822 96 A HN 0.761 nan 8.150 nan 0.000 0.447 97 S N -2.660 113.116 115.700 0.127 0.000 2.666 97 S HA 0.389 4.859 4.470 -0.000 0.000 0.239 97 S C 0.285 174.948 174.600 0.105 0.000 1.031 97 S CA -0.522 57.736 58.200 0.097 0.000 1.015 97 S CB 0.199 63.440 63.200 0.068 0.000 0.981 97 S HN 0.604 nan 8.310 nan 0.000 0.547 98 Q N 0.519 120.430 119.800 0.185 0.000 2.528 98 Q HA 0.590 4.930 4.340 -0.000 0.000 0.289 98 Q C -1.264 174.886 176.000 0.251 0.000 1.091 98 Q CA -0.957 54.918 55.803 0.119 0.000 0.797 98 Q CB 2.246 30.919 28.738 -0.109 0.000 1.466 98 Q HN 0.285 nan 8.270 nan 0.000 0.436 99 R N -0.397 120.166 120.500 0.105 0.000 2.621 99 R HA 0.696 5.036 4.340 -0.000 0.000 0.284 99 R C -1.371 174.988 176.300 0.099 0.000 0.998 99 R CA -0.419 55.810 56.100 0.214 0.000 0.895 99 R CB 1.797 32.169 30.300 0.120 0.000 1.195 99 R HN 0.771 nan 8.270 nan 0.000 0.450 100 G N 2.709 111.692 108.800 0.305 0.000 2.590 100 G HA2 0.486 4.446 3.960 -0.000 0.000 0.310 100 G HA3 0.486 4.446 3.960 -0.000 0.000 0.310 100 G C -1.315 173.724 174.900 0.233 0.000 1.347 100 G CA -0.430 44.800 45.100 0.218 0.000 0.963 100 G HN 0.592 nan 8.290 nan 0.000 0.494 101 E N -0.088 120.231 120.200 0.200 0.000 2.367 101 E HA 0.743 5.093 4.350 -0.000 0.000 0.273 101 E C -0.724 176.101 176.600 0.375 0.000 0.903 101 E CA -1.050 55.530 56.400 0.301 0.000 0.764 101 E CB 2.778 32.627 29.700 0.249 0.000 1.252 101 E HN 0.829 nan 8.360 nan 0.000 0.446 102 A N 1.819 124.902 122.820 0.440 0.000 2.605 102 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 102 A C -1.364 176.130 177.584 -0.149 0.000 1.062 102 A CA -0.774 51.353 52.037 0.150 0.000 0.682 102 A CB 1.428 20.466 19.000 0.063 0.000 1.278 102 A HN 0.519 nan 8.150 nan 0.000 0.410 103 R N 0.825 121.025 120.500 -0.500 0.000 2.474 103 R HA 0.611 4.951 4.340 -0.000 0.000 0.295 103 R C 0.608 176.776 176.300 -0.219 0.000 0.980 103 R CA 0.004 55.751 56.100 -0.587 0.000 0.934 103 R CB 1.736 31.556 30.300 -0.799 0.000 1.101 103 R HN 0.957 nan 8.270 nan 0.000 0.469 104 S N 1.374 117.008 115.700 -0.110 0.000 2.655 104 S HA 0.472 4.942 4.470 -0.000 0.000 0.265 104 S C 0.308 174.935 174.600 0.045 0.000 1.240 104 S CA -0.922 57.281 58.200 0.006 0.000 0.986 104 S CB 1.211 64.463 63.200 0.086 0.000 0.985 104 S HN 0.671 nan 8.310 nan 0.000 0.562 105 A N 1.384 124.246 122.820 0.071 0.000 2.425 105 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 105 A C 0.931 178.571 177.584 0.094 0.000 1.077 105 A CA -0.074 51.994 52.037 0.051 0.000 0.781 105 A CB -0.610 18.418 19.000 0.047 0.000 1.020 105 A HN 1.184 nan 8.150 nan 0.000 0.494 106 T N -0.459 114.130 114.554 0.058 0.000 2.913 106 T HA 0.493 4.843 4.350 -0.000 0.000 0.287 106 T C -0.391 174.347 174.700 0.064 0.000 1.008 106 T CA -0.504 61.647 62.100 0.084 0.000 1.067 106 T CB 0.913 69.788 68.868 0.011 0.000 0.996 106 T HN 1.070 nan 8.240 nan 0.000 0.513 107 L N 4.151 125.420 121.223 0.076 0.000 2.318 107 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 107 L C -2.629 174.239 176.870 -0.004 0.000 1.008 107 L CA -2.340 52.526 54.840 0.044 0.000 0.846 107 L CB 1.378 43.483 42.059 0.078 0.000 1.220 107 L HN 0.476 nan 8.230 nan 0.000 0.423 108 P HA 0.168 nan 4.420 nan 0.000 0.271 108 P C -1.030 176.154 177.300 -0.193 0.000 1.216 108 P CA -0.028 63.018 63.100 -0.089 0.000 0.776 108 P CB 1.171 32.820 31.700 -0.085 0.000 0.881 109 L N 4.115 125.220 121.223 -0.198 0.000 2.333 109 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 109 L C -2.152 174.533 176.870 -0.308 0.000 1.010 109 L CA -2.640 52.006 54.840 -0.324 0.000 0.818 109 L CB 1.644 43.599 42.059 -0.174 0.000 1.306 109 L HN 0.184 nan 8.230 nan 0.000 0.430 110 P HA 0.046 nan 4.420 nan 0.000 0.268 110 P C 0.135 177.348 177.300 -0.145 0.000 1.204 110 P CA -0.029 62.911 63.100 -0.267 0.000 0.768 110 P CB 0.993 32.519 31.700 -0.290 0.000 0.842 111 A N 3.573 126.338 122.820 -0.091 0.000 1.917 111 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 111 A C 1.984 179.550 177.584 -0.030 0.000 1.182 111 A CA 2.555 54.563 52.037 -0.048 0.000 0.633 111 A CB -1.867 17.114 19.000 -0.031 0.000 0.819 111 A HN 0.511 nan 8.150 nan 0.000 0.448 112 V N -1.406 118.491 119.914 -0.029 0.000 2.332 112 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 112 V C 2.219 178.309 176.094 -0.006 0.000 1.055 112 V CA 1.831 64.128 62.300 -0.005 0.000 1.038 112 V CB -1.079 30.752 31.823 0.013 0.000 0.651 112 V HN 0.454 nan 8.190 nan 0.000 0.450 113 I N 0.231 120.777 120.570 -0.039 0.000 2.142 113 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 113 I C 2.737 178.857 176.117 0.005 0.000 1.078 113 I CA 1.888 63.173 61.300 -0.025 0.000 1.343 113 I CB -1.184 36.779 38.000 -0.062 0.000 1.046 113 I HN 0.323 nan 8.210 nan 0.000 0.405 114 L N 0.813 122.033 121.223 -0.006 0.000 2.043 114 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 114 L C 2.697 179.598 176.870 0.051 0.000 1.075 114 L CA 2.019 56.877 54.840 0.030 0.000 0.752 114 L CB -0.682 41.388 42.059 0.018 0.000 0.891 114 L HN 0.415 nan 8.230 nan 0.000 0.432 115 E N 0.154 120.373 120.200 0.032 0.000 2.160 115 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 115 E C 2.080 178.707 176.600 0.046 0.000 0.991 115 E CA 1.347 57.769 56.400 0.035 0.000 0.810 115 E CB -0.121 29.593 29.700 0.023 0.000 0.742 115 E HN 0.216 nan 8.360 nan 0.000 0.466 116 K N 0.694 121.122 120.400 0.047 0.000 2.057 116 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 116 K C 2.276 178.920 176.600 0.074 0.000 1.050 116 K CA 1.481 57.801 56.287 0.055 0.000 0.935 116 K CB -0.252 32.280 32.500 0.053 0.000 0.715 116 K HN 0.295 nan 8.250 nan 0.000 0.439 117 V N -1.445 118.523 119.914 0.092 0.000 2.667 117 V HA -0.025 4.095 4.120 -0.000 0.000 0.252 117 V C 1.881 178.097 176.094 0.204 0.000 1.065 117 V CA 1.052 63.435 62.300 0.138 0.000 1.083 117 V CB -0.321 31.579 31.823 0.127 0.000 0.692 117 V HN 0.131 nan 8.190 nan 0.000 0.468 118 R N 1.742 122.338 120.500 0.160 0.000 2.189 118 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 118 R C 1.982 178.311 176.300 0.048 0.000 1.074 118 R CA 1.459 57.627 56.100 0.113 0.000 0.991 118 R CB -0.352 29.991 30.300 0.073 0.000 0.883 118 R HN 0.947 nan 8.270 nan 0.000 0.457 119 E N -0.478 119.755 120.200 0.055 0.000 2.368 119 E HA 0.163 4.513 4.350 -0.000 0.000 0.188 119 E C -0.010 176.616 176.600 0.043 0.000 1.061 119 E CA 0.307 56.727 56.400 0.034 0.000 0.933 119 E CB 0.243 29.961 29.700 0.030 0.000 1.091 119 E HN 0.180 nan 8.360 nan 0.000 0.458 120 G N 1.184 110.026 108.800 0.069 0.000 2.580 120 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.204 120 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.204 120 G C -0.609 174.342 174.900 0.085 0.000 1.107 120 G CA 0.020 45.167 45.100 0.077 0.000 0.881 120 G HN 0.351 nan 8.290 nan 0.000 0.497 121 E N -0.495 119.770 120.200 0.109 0.000 2.354 121 E HA 0.650 5.000 4.350 -0.000 0.000 0.283 121 E C 0.351 177.003 176.600 0.086 0.000 0.938 121 E CA -0.336 56.115 56.400 0.085 0.000 0.777 121 E CB 1.486 31.226 29.700 0.068 0.000 1.222 121 E HN 1.178 nan 8.360 nan 0.000 0.423 122 A N 3.201 126.058 122.820 0.062 0.000 2.445 122 A HA 0.118 4.438 4.320 -0.000 0.000 0.242 122 A C 0.967 178.568 177.584 0.028 0.000 1.075 122 A CA -0.229 51.828 52.037 0.034 0.000 0.777 122 A CB 0.384 19.398 19.000 0.024 0.000 1.013 122 A HN 0.758 nan 8.150 nan 0.000 0.493 123 L N 3.296 124.523 121.223 0.006 0.000 2.043 123 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 123 L C 2.342 179.231 176.870 0.031 0.000 1.075 123 L CA 2.934 57.784 54.840 0.018 0.000 0.752 123 L CB -1.194 40.867 42.059 0.002 0.000 0.891 123 L HN 0.875 nan 8.230 nan 0.000 0.432 124 G N 0.286 109.100 108.800 0.023 0.000 2.672 124 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 124 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 124 G C -0.524 174.397 174.900 0.035 0.000 1.238 124 G CA 1.165 46.280 45.100 0.026 0.000 0.791 124 G HN 0.460 nan 8.290 nan 0.000 0.606 125 P HA -0.071 nan 4.420 nan 0.000 0.217 125 P C 2.049 179.380 177.300 0.052 0.000 1.148 125 P CA 1.325 64.449 63.100 0.039 0.000 0.828 125 P CB -0.234 31.487 31.700 0.036 0.000 0.783 126 V N 0.033 119.981 119.914 0.058 0.000 2.343 126 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 126 V C 2.707 178.861 176.094 0.101 0.000 1.051 126 V CA 1.689 64.033 62.300 0.073 0.000 1.036 126 V CB -1.156 30.706 31.823 0.065 0.000 0.654 126 V HN 0.041 nan 8.190 nan 0.000 0.451 127 M N -0.295 119.360 119.600 0.092 0.000 2.374 127 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 127 M C 2.430 178.800 176.300 0.118 0.000 1.067 127 M CA 1.439 56.811 55.300 0.121 0.000 1.103 127 M CB -1.384 31.261 32.600 0.074 0.000 1.402 127 M HN 0.480 nan 8.290 nan 0.000 0.444 128 S N 1.196 116.942 115.700 0.077 0.000 2.368 128 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 128 S C 1.964 176.595 174.600 0.052 0.000 1.030 128 S CA 1.375 59.605 58.200 0.050 0.000 0.999 128 S CB -0.070 63.152 63.200 0.036 0.000 0.844 128 S HN 0.645 nan 8.310 nan 0.000 0.459 129 R N -1.149 119.397 120.500 0.076 0.000 2.240 129 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 129 R C 2.061 178.413 176.300 0.086 0.000 1.011 129 R CA 0.965 57.105 56.100 0.066 0.000 1.007 129 R CB -0.637 29.704 30.300 0.069 0.000 0.911 129 R HN 0.567 nan 8.270 nan 0.000 0.468 130 Y N 2.214 122.518 120.300 0.008 0.000 2.347 130 Y HA -0.010 4.540 4.550 -0.000 0.000 0.294 130 Y C 2.266 178.152 175.900 -0.024 0.000 1.117 130 Y CA 1.737 59.842 58.100 0.007 0.000 1.184 130 Y CB 0.269 38.747 38.460 0.030 0.000 1.047 130 Y HN 0.194 nan 8.280 nan 0.000 0.546 131 T N -4.348 110.182 114.554 -0.040 0.000 3.015 131 T HA 0.337 4.686 4.350 -0.000 0.000 0.250 131 T C 1.730 176.371 174.700 -0.098 0.000 1.057 131 T CA 0.586 62.606 62.100 -0.133 0.000 1.066 131 T CB -0.021 68.825 68.868 -0.038 0.000 0.959 131 T HN 0.562 nan 8.240 nan 0.000 0.488 132 G N 1.214 109.984 108.800 -0.050 0.000 2.199 132 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 132 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 132 G C -0.154 174.730 174.900 -0.026 0.000 0.982 132 G CA 0.126 45.202 45.100 -0.039 0.000 0.632 132 G HN 0.598 nan 8.290 nan 0.000 0.529 133 I N 2.183 122.739 120.570 -0.023 0.000 2.359 133 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 133 I C -0.075 176.039 176.117 -0.005 0.000 0.987 133 I CA -1.037 60.252 61.300 -0.018 0.000 1.225 133 I CB 1.371 39.355 38.000 -0.027 0.000 1.366 133 I HN -0.007 nan 8.210 nan 0.000 0.466 134 D N 5.619 126.017 120.400 -0.004 0.000 2.312 134 D HA 0.154 4.794 4.640 -0.000 0.000 0.248 134 D C 0.096 176.397 176.300 0.001 0.000 1.086 134 D CA -0.240 53.761 54.000 0.002 0.000 0.948 134 D CB 0.693 41.495 40.800 0.002 0.000 1.162 134 D HN 0.488 nan 8.370 nan 0.000 0.446 135 E N 0.227 120.431 120.200 0.006 0.000 2.199 135 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 135 E C 0.863 177.463 176.600 -0.000 0.000 1.310 135 E CA -0.251 56.152 56.400 0.005 0.000 0.709 135 E CB -0.922 28.780 29.700 0.005 0.000 1.127 135 E HN 0.371 nan 8.360 nan 0.000 0.354 136 I N -0.042 120.528 120.570 -0.001 0.000 2.335 136 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 136 I C 2.240 178.348 176.117 -0.014 0.000 1.129 136 I CA 2.213 63.506 61.300 -0.012 0.000 1.402 136 I CB -0.225 37.768 38.000 -0.012 0.000 1.069 136 I HN 0.353 nan 8.210 nan 0.000 0.424 137 G N -0.004 108.795 108.800 -0.002 0.000 2.470 137 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 137 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 137 G C 1.713 176.615 174.900 0.004 0.000 1.121 137 G CA 0.453 45.556 45.100 0.004 0.000 0.766 137 G HN 0.419 nan 8.290 nan 0.000 0.553 138 R N -0.479 120.022 120.500 0.002 0.000 2.317 138 R HA 0.251 4.591 4.340 -0.000 0.000 0.208 138 R C 1.033 177.327 176.300 -0.010 0.000 0.914 138 R CA 0.207 56.310 56.100 0.004 0.000 1.060 138 R CB 0.315 30.619 30.300 0.007 0.000 1.015 138 R HN 0.287 nan 8.270 nan 0.000 0.498 139 K N 0.220 120.606 120.400 -0.023 0.000 3.690 139 K HA 0.067 4.387 4.320 -0.000 0.000 0.291 139 K C 1.130 177.698 176.600 -0.053 0.000 0.984 139 K CA -0.475 55.792 56.287 -0.033 0.000 1.581 139 K CB 0.134 32.616 32.500 -0.029 0.000 3.336 139 K HN -0.109 nan 8.250 nan 0.000 0.998 140 E N 1.286 121.452 120.200 -0.057 0.000 2.435 140 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 140 E C 0.605 177.153 176.600 -0.087 0.000 1.029 140 E CA 0.849 57.205 56.400 -0.073 0.000 0.865 140 E CB -0.182 29.481 29.700 -0.063 0.000 0.833 140 E HN 0.619 nan 8.360 nan 0.000 0.510 141 G N 0.889 109.646 108.800 -0.070 0.000 2.877 141 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.279 141 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.279 141 G C 0.885 175.756 174.900 -0.048 0.000 1.431 141 G CA 0.899 45.963 45.100 -0.059 0.000 0.883 141 G HN 0.589 nan 8.290 nan 0.000 0.547 142 A N -0.524 122.294 122.820 -0.004 0.000 1.972 142 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 142 A C 2.588 180.229 177.584 0.095 0.000 1.169 142 A CA 2.188 54.250 52.037 0.042 0.000 0.635 142 A CB -0.333 18.777 19.000 0.183 0.000 0.810 142 A HN 0.938 nan 8.150 nan 0.000 0.446 143 I N -0.446 120.158 120.570 0.058 0.000 2.163 143 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 143 I C 2.708 178.840 176.117 0.024 0.000 1.085 143 I CA 1.261 62.595 61.300 0.057 0.000 1.347 143 I CB -0.618 37.370 38.000 -0.019 0.000 1.044 143 I HN 0.418 nan 8.210 nan 0.000 0.408 144 G N 0.355 109.135 108.800 -0.033 0.000 2.418 144 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 144 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 144 G C 1.792 176.655 174.900 -0.063 0.000 1.158 144 G CA 1.142 46.214 45.100 -0.047 0.000 0.771 144 G HN 0.386 nan 8.290 nan 0.000 0.545 145 V N -1.058 118.776 119.914 -0.133 0.000 2.323 145 V HA 0.082 4.202 4.120 -0.000 0.000 0.244 145 V C 2.398 178.361 176.094 -0.218 0.000 1.041 145 V CA 1.609 63.771 62.300 -0.231 0.000 1.025 145 V CB -0.647 30.939 31.823 -0.395 0.000 0.656 145 V HN 0.290 nan 8.190 nan 0.000 0.451 146 F N 2.003 121.974 119.950 0.035 0.000 2.661 146 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 146 F C 2.290 178.100 175.800 0.017 0.000 1.137 146 F CA 1.145 59.161 58.000 0.026 0.000 1.454 146 F CB -0.281 38.720 39.000 0.002 0.000 1.103 146 F HN 0.423 nan 8.300 nan 0.000 0.577 147 T N -2.621 112.019 114.554 0.142 0.000 3.105 147 T HA 0.512 4.862 4.350 -0.000 0.000 0.253 147 T C 1.091 175.822 174.700 0.052 0.000 1.047 147 T CA 0.185 62.339 62.100 0.089 0.000 0.944 147 T CB 0.084 68.987 68.868 0.059 0.000 1.016 147 T HN 0.241 nan 8.240 nan 0.000 0.544 148 A N 0.478 123.323 122.820 0.042 0.000 2.687 148 A HA 0.127 4.447 4.320 -0.000 0.000 0.299 148 A C 1.851 179.436 177.584 0.002 0.000 1.497 148 A CA 0.983 53.030 52.037 0.017 0.000 0.751 148 A CB -2.291 16.726 19.000 0.028 0.000 1.048 148 A HN 2.139 nan 8.150 nan 0.000 0.464 149 G N -1.495 107.301 108.800 -0.007 0.000 2.220 149 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.269 149 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.269 149 G C 0.907 175.802 174.900 -0.009 0.000 0.977 149 G CA 1.181 46.273 45.100 -0.015 0.000 0.634 149 G HN 0.939 nan 8.290 nan 0.000 0.539 150 K N -1.046 119.356 120.400 0.002 0.000 2.211 150 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 150 K C 0.964 177.565 176.600 0.002 0.000 1.050 150 K CA 0.797 57.087 56.287 0.004 0.000 0.945 150 K CB -0.049 32.459 32.500 0.013 0.000 0.732 150 K HN 0.477 nan 8.250 nan 0.000 0.451 151 L N -1.255 119.969 121.223 0.001 0.000 2.303 151 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 151 L C -0.546 176.310 176.870 -0.023 0.000 1.034 151 L CA -0.384 54.453 54.840 -0.005 0.000 0.832 151 L CB 2.344 44.408 42.059 0.009 0.000 1.403 151 L HN -0.234 nan 8.230 nan 0.000 0.419 152 T N -0.375 114.153 114.554 -0.043 0.000 2.900 152 T HA 0.326 4.676 4.350 -0.000 0.000 0.303 152 T C 0.592 175.204 174.700 -0.147 0.000 1.142 152 T CA -0.438 61.615 62.100 -0.079 0.000 1.007 152 T CB 2.146 70.971 68.868 -0.071 0.000 1.156 152 T HN 0.617 nan 8.240 nan 0.000 0.490 153 R N 2.015 122.381 120.500 -0.224 0.000 2.096 153 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 153 R C 2.204 178.182 176.300 -0.537 0.000 1.139 153 R CA 2.657 58.465 56.100 -0.486 0.000 0.952 153 R CB -0.704 29.334 30.300 -0.436 0.000 0.854 153 R HN 0.641 nan 8.270 nan 0.000 0.436 154 A N -0.189 122.480 122.820 -0.252 0.000 1.930 154 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 154 A C 2.202 179.780 177.584 -0.010 0.000 1.175 154 A CA 1.807 53.786 52.037 -0.098 0.000 0.627 154 A CB -0.737 18.233 19.000 -0.050 0.000 0.815 154 A HN 0.629 nan 8.150 nan 0.000 0.443 155 S N -0.750 114.929 115.700 -0.036 0.000 2.414 155 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 155 S C 1.688 176.345 174.600 0.094 0.000 1.022 155 S CA 1.188 59.398 58.200 0.017 0.000 0.958 155 S CB -0.553 62.637 63.200 -0.017 0.000 0.797 155 S HN 0.206 nan 8.310 nan 0.000 0.493 156 V N 0.644 120.582 119.914 0.040 0.000 2.407 156 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 156 V C 2.376 178.622 176.094 0.254 0.000 1.041 156 V CA 1.308 63.672 62.300 0.106 0.000 1.040 156 V CB -0.929 30.927 31.823 0.055 0.000 0.671 156 V HN 0.431 nan 8.190 nan 0.000 0.455 157 Y N 0.349 120.686 120.300 0.062 0.000 2.242 157 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 157 Y C 2.667 178.606 175.900 0.066 0.000 1.137 157 Y CA 1.182 59.313 58.100 0.051 0.000 1.181 157 Y CB -1.399 37.089 38.460 0.047 0.000 0.989 157 Y HN 0.461 nan 8.280 nan 0.000 0.527 158 H N 0.766 119.940 119.070 0.174 0.000 2.390 158 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 158 H C 1.508 176.872 175.328 0.060 0.000 1.106 158 H CA 2.141 58.245 56.048 0.094 0.000 1.297 158 H CB 0.105 29.903 29.762 0.061 0.000 1.375 158 H HN 0.442 nan 8.280 nan 0.000 0.509 159 Q N -0.040 119.733 119.800 -0.046 0.000 2.123 159 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 159 Q C 2.646 178.592 176.000 -0.090 0.000 0.966 159 Q CA 0.933 56.662 55.803 -0.122 0.000 0.845 159 Q CB -0.045 28.706 28.738 0.021 0.000 0.907 159 Q HN 0.558 nan 8.270 nan 0.000 0.439 160 A N 0.564 123.376 122.820 -0.013 0.000 1.933 160 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 160 A C 2.331 179.891 177.584 -0.041 0.000 1.175 160 A CA 1.306 53.329 52.037 -0.023 0.000 0.628 160 A CB -0.642 18.345 19.000 -0.021 0.000 0.814 160 A HN 0.199 nan 8.150 nan 0.000 0.444 161 V N 0.165 120.048 119.914 -0.052 0.000 2.358 161 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 161 V C 2.405 178.408 176.094 -0.151 0.000 1.047 161 V CA 1.902 64.163 62.300 -0.065 0.000 1.035 161 V CB -0.672 31.136 31.823 -0.025 0.000 0.658 161 V HN 0.569 nan 8.190 nan 0.000 0.452 162 I N -0.349 120.085 120.570 -0.227 0.000 2.163 162 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 162 I C 2.345 178.382 176.117 -0.132 0.000 1.085 162 I CA 1.717 62.870 61.300 -0.245 0.000 1.347 162 I CB -0.285 37.538 38.000 -0.296 0.000 1.044 162 I HN 0.275 nan 8.210 nan 0.000 0.408 163 L N 0.413 121.583 121.223 -0.088 0.000 2.046 163 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 163 L C 2.674 179.539 176.870 -0.009 0.000 1.077 163 L CA 1.337 56.157 54.840 -0.033 0.000 0.747 163 L CB -0.716 41.330 42.059 -0.021 0.000 0.896 163 L HN 0.228 nan 8.230 nan 0.000 0.432 164 A N -0.776 122.049 122.820 0.008 0.000 2.168 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 164 A C 2.020 179.664 177.584 0.101 0.000 1.152 164 A CA 0.794 52.873 52.037 0.069 0.000 0.716 164 A CB -0.303 18.766 19.000 0.116 0.000 0.794 164 A HN 0.286 nan 8.150 nan 0.000 0.465 165 L N -0.584 120.659 121.223 0.033 0.000 2.509 165 L HA 0.088 4.428 4.340 -0.000 0.000 0.222 165 L C 2.265 179.232 176.870 0.161 0.000 1.123 165 L CA 1.203 56.106 54.840 0.105 0.000 0.856 165 L CB -0.744 41.185 42.059 -0.216 0.000 0.985 165 L HN 0.300 nan 8.230 nan 0.000 0.456 166 S N 0.991 116.662 115.700 -0.048 0.000 2.378 166 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 166 S C -0.461 173.690 174.600 -0.748 0.000 1.052 166 S CA 2.160 60.166 58.200 -0.324 0.000 1.084 166 S CB -1.221 61.822 63.200 -0.262 0.000 0.950 166 S HN 0.379 nan 8.310 nan 0.000 0.440 167 P HA -0.034 nan 4.420 nan 0.000 0.219 167 P C 0.752 177.682 177.300 -0.618 0.000 1.146 167 P CA 0.898 63.259 63.100 -1.233 0.000 0.808 167 P CB -0.175 30.876 31.700 -1.082 0.000 0.779 168 F N -1.683 118.220 119.950 -0.079 0.000 2.748 168 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 168 F C 1.496 177.462 175.800 0.276 0.000 1.154 168 F CA 0.890 59.002 58.000 0.186 0.000 1.446 168 F CB -1.011 38.225 39.000 0.394 0.000 1.112 168 F HN 0.264 nan 8.300 nan 0.000 0.584 169 H N -3.933 115.219 119.070 0.136 0.000 3.007 169 H HA 0.395 4.951 4.556 -0.000 0.000 0.251 169 H C -0.945 174.427 175.328 0.075 0.000 1.188 169 H CA -0.654 55.458 56.048 0.108 0.000 1.017 169 H CB -0.698 29.045 29.762 -0.031 0.000 1.805 169 H HN -0.068 nan 8.280 nan 0.000 0.659 170 N N 0.766 119.390 118.700 -0.126 0.000 2.617 170 N HA 0.416 5.156 4.740 -0.000 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