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 3ehe_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIVVTGGAGF IGSHVVDKLS ESNEIVVIDN LSSGNEEFVN EAARLVKADL DATA SEQUENCE AADDIKDYLK GAEEVWHIAA NPDVRXGAEN PDEIYRNNVL ATYRLLEAMR DATA SEQUENCE KAGVSRIVFT STSTVYGEAK VIPTPEDYPT HPISLYGASK LACEALIESY DATA SEQUENCE CHTFDMQAWI YRFANVIGRR STHGVIYDFI MKLKRNPEEL EILGNGEQNK DATA SEQUENCE SYIYISDCVD AMLFGLRGDE RVNIFNIGSE DQIKVKRIAE IVCEELGLSP DATA SEQUENCE RFRFTXXXXX XXXXXXXMLL SIEKLKRLGW KPRYNSEEAV RMAVRDLVED DATA SEQUENCE LDE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.900 176.870 0.050 0.000 1.165 3 L CA 0.000 54.858 54.840 0.030 0.000 0.813 3 L CB 0.000 42.079 42.059 0.033 0.000 0.961 4 I N 4.694 125.288 120.570 0.041 0.000 2.509 4 I HA 0.639 4.806 4.170 -0.005 0.000 0.293 4 I C -0.510 175.646 176.117 0.065 0.000 1.020 4 I CA -1.184 60.161 61.300 0.075 0.000 1.088 4 I CB 2.250 40.276 38.000 0.044 0.000 1.267 4 I HN 0.205 nan 8.210 nan 0.000 0.430 5 V N 6.406 126.391 119.914 0.119 0.000 2.427 5 V HA 0.380 4.497 4.120 -0.005 0.000 0.286 5 V C -0.184 176.000 176.094 0.149 0.000 1.034 5 V CA -0.620 61.743 62.300 0.106 0.000 0.893 5 V CB 1.912 33.800 31.823 0.109 0.000 0.982 5 V HN 0.408 nan 8.190 nan 0.000 0.452 6 V N 4.278 124.252 119.914 0.099 0.000 2.349 6 V HA 0.325 4.442 4.120 -0.005 0.000 0.284 6 V C 0.425 176.596 176.094 0.129 0.000 1.014 6 V CA -0.551 61.828 62.300 0.133 0.000 0.826 6 V CB 1.826 33.667 31.823 0.029 0.000 1.009 6 V HN 1.034 nan 8.190 nan 0.000 0.431 7 T N 1.016 115.687 114.554 0.195 0.000 2.907 7 T HA 0.507 4.853 4.350 -0.005 0.000 0.298 7 T C 1.224 176.024 174.700 0.167 0.000 1.017 7 T CA 0.533 62.744 62.100 0.186 0.000 1.118 7 T CB 1.333 70.385 68.868 0.307 0.000 0.948 7 T HN 1.810 nan 8.240 nan 0.000 0.531 8 G N 1.737 110.608 108.800 0.119 0.000 2.153 8 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.252 8 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.252 8 G C 0.987 175.941 174.900 0.090 0.000 0.994 8 G CA 0.224 45.385 45.100 0.102 0.000 0.698 8 G HN 1.485 nan 8.290 nan 0.000 0.521 9 G N -0.334 108.508 108.800 0.070 0.000 2.708 9 G HA2 0.346 4.303 3.960 -0.005 0.000 0.210 9 G HA3 0.346 4.303 3.960 -0.005 0.000 0.210 9 G C 1.314 176.247 174.900 0.055 0.000 1.141 9 G CA 1.551 46.677 45.100 0.043 0.000 0.788 9 G HN 1.596 nan 8.290 nan 0.000 0.531 10 A N -0.333 122.533 122.820 0.076 0.000 2.430 10 A HA 0.654 4.971 4.320 -0.005 0.000 0.243 10 A C 1.288 178.995 177.584 0.204 0.000 1.254 10 A CA 0.543 52.645 52.037 0.107 0.000 0.914 10 A CB 0.211 19.234 19.000 0.038 0.000 0.998 10 A HN 0.450 nan 8.150 nan 0.000 0.515 11 G N -1.951 106.968 108.800 0.198 0.000 2.642 11 G HA2 0.410 4.367 3.960 -0.005 0.000 0.291 11 G HA3 0.410 4.367 3.960 -0.005 0.000 0.291 11 G C 0.564 175.648 174.900 0.307 0.000 1.345 11 G CA -0.270 44.989 45.100 0.265 0.000 1.043 11 G HN 0.098 nan 8.290 nan 0.000 0.528 12 F N 0.169 120.203 119.950 0.140 0.000 1.993 12 F HA -0.146 4.377 4.527 -0.006 0.000 0.297 12 F C 2.490 178.363 175.800 0.122 0.000 1.177 12 F CA 1.834 59.885 58.000 0.085 0.000 1.182 12 F CB -0.658 38.382 39.000 0.066 0.000 0.958 12 F HN 0.227 nan 8.300 nan 0.000 0.496 13 I N 0.435 120.760 120.570 -0.408 0.000 2.226 13 I HA -0.236 3.930 4.170 -0.005 0.000 0.245 13 I C 2.747 178.771 176.117 -0.155 0.000 1.100 13 I CA 1.447 62.447 61.300 -0.501 0.000 1.374 13 I CB -1.454 36.352 38.000 -0.323 0.000 1.057 13 I HN 0.423 nan 8.210 nan 0.000 0.413 14 G N 0.835 109.621 108.800 -0.023 0.000 2.446 14 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.217 14 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.217 14 G C 1.800 176.691 174.900 -0.016 0.000 1.168 14 G CA 1.208 46.317 45.100 0.015 0.000 0.771 14 G HN 0.519 nan 8.290 nan 0.000 0.551 15 S N -0.443 115.261 115.700 0.007 0.000 2.419 15 S HA -0.126 4.341 4.470 -0.005 0.000 0.233 15 S C 2.006 176.509 174.600 -0.163 0.000 1.016 15 S CA 1.369 59.542 58.200 -0.045 0.000 0.974 15 S CB -0.649 62.553 63.200 0.005 0.000 0.786 15 S HN 0.544 nan 8.310 nan 0.000 0.492 16 H N 0.523 119.488 119.070 -0.174 0.000 2.395 16 H HA 0.130 4.683 4.556 -0.005 0.000 0.299 16 H C 2.334 177.536 175.328 -0.210 0.000 1.070 16 H CA 1.475 57.400 56.048 -0.206 0.000 1.356 16 H CB -0.169 29.413 29.762 -0.299 0.000 1.401 16 H HN 0.313 nan 8.280 nan 0.000 0.524 17 V N 0.659 120.504 119.914 -0.115 0.000 2.295 17 V HA -0.209 3.907 4.120 -0.005 0.000 0.246 17 V C 2.743 178.663 176.094 -0.290 0.000 1.049 17 V CA 1.228 63.377 62.300 -0.251 0.000 1.024 17 V CB -0.517 31.151 31.823 -0.258 0.000 0.648 17 V HN 0.166 nan 8.190 nan 0.000 0.447 18 V N 0.129 119.919 119.914 -0.207 0.000 2.287 18 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 18 V C 2.307 178.303 176.094 -0.163 0.000 1.053 18 V CA 2.257 64.448 62.300 -0.181 0.000 1.027 18 V CB -0.741 31.015 31.823 -0.113 0.000 0.646 18 V HN 0.574 nan 8.190 nan 0.000 0.447 19 D N -0.145 120.165 120.400 -0.150 0.000 2.123 19 D HA -0.202 4.435 4.640 -0.005 0.000 0.196 19 D C 2.195 178.424 176.300 -0.117 0.000 0.992 19 D CA 1.639 55.562 54.000 -0.128 0.000 0.833 19 D CB -0.113 40.600 40.800 -0.144 0.000 0.954 19 D HN 0.380 nan 8.370 nan 0.000 0.455 20 K N 0.630 120.948 120.400 -0.137 0.000 2.062 20 K HA 0.015 4.332 4.320 -0.005 0.000 0.205 20 K C 2.158 178.664 176.600 -0.157 0.000 1.051 20 K CA 0.651 56.860 56.287 -0.130 0.000 0.941 20 K CB -0.225 32.192 32.500 -0.139 0.000 0.719 20 K HN 0.097 nan 8.250 nan 0.000 0.440 21 L N 0.723 121.809 121.223 -0.228 0.000 2.179 21 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 21 L C 2.267 179.047 176.870 -0.151 0.000 1.096 21 L CA 1.092 55.792 54.840 -0.233 0.000 0.779 21 L CB -0.660 41.175 42.059 -0.375 0.000 0.922 21 L HN 0.273 nan 8.230 nan 0.000 0.443 22 S N -0.607 115.013 115.700 -0.134 0.000 2.440 22 S HA -0.169 4.298 4.470 -0.005 0.000 0.238 22 S C 1.645 176.204 174.600 -0.068 0.000 1.010 22 S CA 0.888 59.033 58.200 -0.091 0.000 0.972 22 S CB -0.332 62.819 63.200 -0.082 0.000 0.774 22 S HN 0.400 nan 8.310 nan 0.000 0.501 23 E N 1.641 121.800 120.200 -0.069 0.000 2.338 23 E HA -0.025 4.322 4.350 -0.005 0.000 0.197 23 E C 1.234 177.809 176.600 -0.041 0.000 1.007 23 E CA 1.182 57.553 56.400 -0.049 0.000 0.849 23 E CB -0.094 29.578 29.700 -0.046 0.000 0.774 23 E HN 0.858 nan 8.360 nan 0.000 0.506 24 S N -0.707 114.965 115.700 -0.047 0.000 3.088 24 S HA 0.233 4.700 4.470 -0.005 0.000 0.249 24 S C 0.036 174.615 174.600 -0.034 0.000 0.877 24 S CA -0.765 57.415 58.200 -0.034 0.000 1.184 24 S CB 0.153 63.336 63.200 -0.029 0.000 1.170 24 S HN -0.073 nan 8.310 nan 0.000 0.603 25 N N 1.385 120.058 118.700 -0.045 0.000 2.396 25 N HA 0.260 4.997 4.740 -0.005 0.000 0.275 25 N C -1.739 173.748 175.510 -0.037 0.000 1.218 25 N CA -0.410 52.616 53.050 -0.039 0.000 0.812 25 N CB 2.103 40.556 38.487 -0.056 0.000 1.592 25 N HN 0.385 nan 8.380 nan 0.000 0.480 26 E N 1.803 121.990 120.200 -0.022 0.000 2.223 26 E HA 0.249 4.596 4.350 -0.005 0.000 0.282 26 E C -0.645 175.942 176.600 -0.022 0.000 1.046 26 E CA -0.382 56.007 56.400 -0.017 0.000 0.857 26 E CB 0.518 30.216 29.700 -0.003 0.000 1.055 26 E HN 0.314 nan 8.360 nan 0.000 0.409 27 I N 5.074 125.625 120.570 -0.032 0.000 2.404 27 I HA 0.275 4.442 4.170 -0.005 0.000 0.293 27 I C -0.313 175.790 176.117 -0.023 0.000 0.992 27 I CA -0.865 60.412 61.300 -0.039 0.000 1.149 27 I CB 1.429 39.386 38.000 -0.071 0.000 1.315 27 I HN 0.287 nan 8.210 nan 0.000 0.446 28 V N 6.925 126.834 119.914 -0.009 0.000 2.448 28 V HA 0.473 4.590 4.120 -0.005 0.000 0.295 28 V C -0.010 176.078 176.094 -0.009 0.000 1.025 28 V CA -0.724 61.573 62.300 -0.005 0.000 0.859 28 V CB 2.440 34.277 31.823 0.024 0.000 0.988 28 V HN 0.436 nan 8.190 nan 0.000 0.431 29 V N 6.275 126.171 119.914 -0.030 0.000 2.459 29 V HA 0.537 4.654 4.120 -0.005 0.000 0.295 29 V C -0.246 175.816 176.094 -0.054 0.000 1.029 29 V CA -0.451 61.835 62.300 -0.023 0.000 0.874 29 V CB 1.963 33.773 31.823 -0.023 0.000 0.985 29 V HN 0.686 nan 8.190 nan 0.000 0.438 30 I N 4.442 124.996 120.570 -0.027 0.000 2.382 30 I HA 0.559 4.725 4.170 -0.005 0.000 0.286 30 I C -0.830 175.279 176.117 -0.013 0.000 1.002 30 I CA -0.085 61.180 61.300 -0.058 0.000 1.135 30 I CB 1.526 39.510 38.000 -0.028 0.000 1.288 30 I HN 0.561 nan 8.210 nan 0.000 0.448 31 D N 4.973 125.353 120.400 -0.035 0.000 2.803 31 D HA 0.110 4.747 4.640 -0.005 0.000 0.218 31 D C -0.401 175.889 176.300 -0.018 0.000 1.245 31 D CA -0.350 53.648 54.000 -0.005 0.000 0.821 31 D CB 1.881 42.682 40.800 0.003 0.000 1.626 31 D HN 0.576 nan 8.370 nan 0.000 0.487 32 N N 3.638 122.338 118.700 0.000 0.000 2.270 32 N HA 0.037 4.774 4.740 -0.005 0.000 0.198 32 N C 0.930 176.435 175.510 -0.008 0.000 1.117 32 N CA -0.026 53.022 53.050 -0.004 0.000 0.845 32 N CB -0.251 38.242 38.487 0.010 0.000 0.980 32 N HN 0.620 nan 8.380 nan 0.000 0.486 33 L N 0.499 121.716 121.223 -0.010 0.000 3.839 33 L HA -0.298 4.039 4.340 -0.005 0.000 0.416 33 L C 1.298 178.157 176.870 -0.018 0.000 1.195 33 L CA 0.572 55.398 54.840 -0.022 0.000 0.946 33 L CB -2.624 39.409 42.059 -0.043 0.000 1.891 33 L HN 0.319 nan 8.230 nan 0.000 0.963 34 S N -1.570 114.129 115.700 -0.000 0.000 2.402 34 S HA -0.095 4.372 4.470 -0.005 0.000 0.229 34 S C 1.407 176.004 174.600 -0.004 0.000 1.021 34 S CA 1.074 59.275 58.200 0.002 0.000 0.974 34 S CB 0.071 63.282 63.200 0.017 0.000 0.800 34 S HN 0.769 nan 8.310 nan 0.000 0.484 35 S N -0.569 115.133 115.700 0.002 0.000 3.053 35 S HA 0.550 5.017 4.470 -0.005 0.000 0.255 35 S C 0.341 174.950 174.600 0.014 0.000 0.976 35 S CA -0.271 57.926 58.200 -0.005 0.000 1.159 35 S CB 0.229 63.426 63.200 -0.004 0.000 1.110 35 S HN 0.646 nan 8.310 nan 0.000 0.633 36 G N 1.222 110.025 108.800 0.005 0.000 2.597 36 G HA2 0.607 4.564 3.960 -0.005 0.000 0.317 36 G HA3 0.607 4.564 3.960 -0.005 0.000 0.317 36 G C -1.330 173.501 174.900 -0.115 0.000 1.230 36 G CA -0.736 44.373 45.100 0.014 0.000 0.996 36 G HN 0.215 nan 8.290 nan 0.000 0.490 37 N N -0.338 118.207 118.700 -0.259 0.000 2.461 37 N HA 0.067 4.804 4.740 -0.005 0.000 0.284 37 N C 1.047 176.307 175.510 -0.417 0.000 1.049 37 N CA -0.417 52.306 53.050 -0.545 0.000 0.889 37 N CB 2.212 39.901 38.487 -1.331 0.000 1.365 37 N HN 0.786 nan 8.380 nan 0.000 0.499 38 E N 2.274 122.332 120.200 -0.237 0.000 2.267 38 E HA -0.190 4.157 4.350 -0.005 0.000 0.197 38 E C 0.231 176.760 176.600 -0.118 0.000 0.998 38 E CA 1.367 57.686 56.400 -0.134 0.000 0.830 38 E CB 0.041 29.684 29.700 -0.095 0.000 0.751 38 E HN 0.636 nan 8.360 nan 0.000 0.491 39 E N -0.267 119.816 120.200 -0.195 0.000 2.268 39 E HA -0.125 4.222 4.350 -0.005 0.000 0.195 39 E C 1.279 177.925 176.600 0.077 0.000 0.995 39 E CA 0.671 57.018 56.400 -0.089 0.000 0.836 39 E CB -0.110 29.521 29.700 -0.115 0.000 0.763 39 E HN 0.366 nan 8.360 nan 0.000 0.491 40 F N 0.556 120.487 119.950 -0.032 0.000 2.456 40 F HA -0.003 4.522 4.527 -0.005 0.000 0.298 40 F C 1.102 176.863 175.800 -0.065 0.000 1.104 40 F CA -0.080 57.892 58.000 -0.047 0.000 1.435 40 F CB -0.500 38.482 39.000 -0.030 0.000 1.078 40 F HN -0.260 nan 8.300 nan 0.000 0.546 41 V N 1.649 121.633 119.914 0.116 0.000 2.521 41 V HA -0.055 4.062 4.120 -0.005 0.000 0.286 41 V C 0.465 176.563 176.094 0.007 0.000 1.034 41 V CA -0.732 61.590 62.300 0.037 0.000 1.045 41 V CB 0.001 31.829 31.823 0.007 0.000 0.974 41 V HN 0.162 nan 8.190 nan 0.000 0.480 42 N N 3.305 121.993 118.700 -0.020 0.000 2.353 42 N HA -0.055 4.681 4.740 -0.005 0.000 0.248 42 N C 1.399 176.894 175.510 -0.025 0.000 1.240 42 N CA 0.393 53.424 53.050 -0.032 0.000 0.862 42 N CB 0.556 39.012 38.487 -0.053 0.000 1.086 42 N HN 0.827 nan 8.380 nan 0.000 0.453 43 E N 1.926 122.113 120.200 -0.021 0.000 2.347 43 E HA -0.111 4.236 4.350 -0.005 0.000 0.196 43 E C 1.057 177.644 176.600 -0.022 0.000 1.008 43 E CA 0.821 57.209 56.400 -0.019 0.000 0.852 43 E CB -0.042 29.649 29.700 -0.015 0.000 0.783 43 E HN 0.561 nan 8.360 nan 0.000 0.505 44 A N 1.048 123.852 122.820 -0.027 0.000 2.235 44 A HA 0.377 4.693 4.320 -0.005 0.000 0.208 44 A C 1.138 178.704 177.584 -0.029 0.000 1.172 44 A CA 0.535 52.556 52.037 -0.027 0.000 0.786 44 A CB -0.109 18.872 19.000 -0.032 0.000 0.804 44 A HN 0.368 nan 8.150 nan 0.000 0.479 45 A N -0.077 122.724 122.820 -0.031 0.000 2.330 45 A HA 0.717 5.034 4.320 -0.005 0.000 0.329 45 A C -0.102 177.466 177.584 -0.027 0.000 1.135 45 A CA -0.818 51.200 52.037 -0.032 0.000 0.817 45 A CB 0.783 19.758 19.000 -0.041 0.000 1.269 45 A HN 0.236 nan 8.150 nan 0.000 0.469 46 R N 0.719 121.203 120.500 -0.026 0.000 2.265 46 R HA 0.370 4.706 4.340 -0.005 0.000 0.319 46 R C -1.365 174.907 176.300 -0.046 0.000 1.006 46 R CA -0.595 55.488 56.100 -0.029 0.000 0.880 46 R CB 1.139 31.429 30.300 -0.017 0.000 1.077 46 R HN 0.552 nan 8.270 nan 0.000 0.454 47 L N 3.833 125.024 121.223 -0.053 0.000 2.272 47 L HA 0.311 4.648 4.340 -0.005 0.000 0.289 47 L C -0.876 175.926 176.870 -0.112 0.000 1.032 47 L CA -0.454 54.343 54.840 -0.072 0.000 0.810 47 L CB 1.609 43.635 42.059 -0.056 0.000 1.205 47 L HN 0.268 nan 8.230 nan 0.000 0.422 48 V N 5.674 125.483 119.914 -0.175 0.000 2.347 48 V HA 0.366 4.482 4.120 -0.005 0.000 0.280 48 V C 0.040 175.996 176.094 -0.232 0.000 1.021 48 V CA -0.781 61.337 62.300 -0.303 0.000 0.847 48 V CB 1.106 32.548 31.823 -0.635 0.000 0.990 48 V HN 0.634 nan 8.190 nan 0.000 0.444 49 K N 4.467 124.768 120.400 -0.165 0.000 2.219 49 K HA 0.705 5.022 4.320 -0.005 0.000 0.280 49 K C -0.132 176.415 176.600 -0.089 0.000 1.104 49 K CA 0.065 56.292 56.287 -0.100 0.000 0.925 49 K CB 1.123 33.585 32.500 -0.062 0.000 1.261 49 K HN 0.782 nan 8.250 nan 0.000 0.445 50 A N 2.333 125.105 122.820 -0.081 0.000 2.539 50 A HA 0.299 4.616 4.320 -0.005 0.000 0.296 50 A C -1.605 175.980 177.584 0.002 0.000 1.073 50 A CA -0.860 51.159 52.037 -0.029 0.000 0.700 50 A CB 1.543 20.525 19.000 -0.030 0.000 1.296 50 A HN 0.566 nan 8.150 nan 0.000 0.405 51 D N 1.717 122.132 120.400 0.025 0.000 2.359 51 D HA 0.383 5.020 4.640 -0.005 0.000 0.230 51 D C 0.887 177.210 176.300 0.038 0.000 1.118 51 D CA -0.322 53.697 54.000 0.032 0.000 0.844 51 D CB 0.612 41.431 40.800 0.032 0.000 1.059 51 D HN 0.382 nan 8.370 nan 0.000 0.493 52 L N 2.932 124.180 121.223 0.041 0.000 2.261 52 L HA -0.135 4.202 4.340 -0.005 0.000 0.216 52 L C 2.003 178.883 176.870 0.017 0.000 1.114 52 L CA 1.245 56.103 54.840 0.031 0.000 0.777 52 L CB -0.209 41.879 42.059 0.049 0.000 0.910 52 L HN 0.484 nan 8.230 nan 0.000 0.440 53 A N -1.315 121.522 122.820 0.029 0.000 2.238 53 A HA 0.412 4.729 4.320 -0.005 0.000 0.210 53 A C 1.919 179.525 177.584 0.036 0.000 1.179 53 A CA 0.970 53.024 52.037 0.028 0.000 0.827 53 A CB -0.021 18.998 19.000 0.032 0.000 0.856 53 A HN 0.351 nan 8.150 nan 0.000 0.488 54 A N -1.154 121.688 122.820 0.035 0.000 2.295 54 A HA 0.308 4.625 4.320 -0.005 0.000 0.193 54 A C -0.157 177.448 177.584 0.035 0.000 1.512 54 A CA -0.045 52.014 52.037 0.037 0.000 1.103 54 A CB 0.513 19.537 19.000 0.038 0.000 1.331 54 A HN 0.270 nan 8.150 nan 0.000 0.501 55 D N 1.154 121.578 120.400 0.041 0.000 2.193 55 D HA 0.306 4.943 4.640 -0.005 0.000 0.249 55 D C -1.260 175.071 176.300 0.051 0.000 1.034 55 D CA -0.167 53.866 54.000 0.054 0.000 0.902 55 D CB 1.344 42.194 40.800 0.083 0.000 1.182 55 D HN 0.156 nan 8.370 nan 0.000 0.436 56 D N 1.126 121.547 120.400 0.035 0.000 2.351 56 D HA 0.112 4.749 4.640 -0.005 0.000 0.251 56 D C 0.868 177.183 176.300 0.024 0.000 1.137 56 D CA -0.182 53.818 54.000 -0.001 0.000 0.879 56 D CB 0.782 41.560 40.800 -0.038 0.000 1.181 56 D HN 0.423 nan 8.370 nan 0.000 0.448 57 I N 0.657 121.240 120.570 0.021 0.000 4.240 57 I HA 0.144 4.310 4.170 -0.005 0.000 0.331 57 I C 1.805 177.917 176.117 -0.008 0.000 1.381 57 I CA -0.566 60.805 61.300 0.118 0.000 1.136 57 I CB 0.228 38.341 38.000 0.189 0.000 1.137 57 I HN 0.202 nan 8.210 nan 0.000 0.411 58 K N 1.078 121.428 120.400 -0.083 0.000 2.160 58 K HA -0.190 4.127 4.320 -0.005 0.000 0.206 58 K C 0.971 177.498 176.600 -0.121 0.000 1.047 58 K CA 2.051 58.284 56.287 -0.089 0.000 0.930 58 K CB -0.484 31.959 32.500 -0.096 0.000 0.720 58 K HN 0.281 nan 8.250 nan 0.000 0.450 59 D N 0.163 120.415 120.400 -0.246 0.000 2.264 59 D HA -0.102 4.535 4.640 -0.005 0.000 0.208 59 D C 1.387 177.546 176.300 -0.234 0.000 0.966 59 D CA 0.996 54.824 54.000 -0.286 0.000 0.864 59 D CB -0.046 40.503 40.800 -0.417 0.000 0.933 59 D HN 0.367 nan 8.370 nan 0.000 0.499 60 Y N 0.209 120.501 120.300 -0.012 0.000 2.519 60 Y HA 0.134 4.681 4.550 -0.005 0.000 0.287 60 Y C 2.181 178.080 175.900 -0.003 0.000 1.128 60 Y CA 0.212 58.309 58.100 -0.006 0.000 1.282 60 Y CB -0.194 38.264 38.460 -0.004 0.000 1.027 60 Y HN -0.063 nan 8.280 nan 0.000 0.551 61 L N -0.413 120.870 121.223 0.100 0.000 2.567 61 L HA 0.084 4.421 4.340 -0.005 0.000 0.225 61 L C 0.792 177.683 176.870 0.035 0.000 1.119 61 L CA -0.122 54.756 54.840 0.063 0.000 0.871 61 L CB -0.155 41.922 42.059 0.030 0.000 1.036 61 L HN -0.154 nan 8.230 nan 0.000 0.459 62 K N 1.646 122.055 120.400 0.015 0.000 2.440 62 K HA 0.078 4.395 4.320 -0.005 0.000 0.275 62 K C 1.167 177.778 176.600 0.019 0.000 1.082 62 K CA 1.127 57.416 56.287 0.003 0.000 1.135 62 K CB -0.156 32.337 32.500 -0.013 0.000 0.864 62 K HN 0.290 nan 8.250 nan 0.000 0.479 63 G N 2.226 111.036 108.800 0.017 0.000 2.205 63 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.261 63 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.261 63 G C 0.298 175.218 174.900 0.034 0.000 0.980 63 G CA 0.198 45.312 45.100 0.023 0.000 0.632 63 G HN 1.002 nan 8.290 nan 0.000 0.533 64 A N 0.251 123.096 122.820 0.042 0.000 2.498 64 A HA 0.565 4.882 4.320 -0.005 0.000 0.239 64 A C 1.176 178.798 177.584 0.063 0.000 1.068 64 A CA 1.262 53.334 52.037 0.058 0.000 0.766 64 A CB 0.409 19.450 19.000 0.068 0.000 1.003 64 A HN 0.532 nan 8.150 nan 0.000 0.497 65 E N 0.793 121.038 120.200 0.075 0.000 2.307 65 E HA 0.057 4.404 4.350 -0.005 0.000 0.195 65 E C 0.276 176.944 176.600 0.114 0.000 0.975 65 E CA 0.572 57.022 56.400 0.083 0.000 0.878 65 E CB 0.241 29.986 29.700 0.075 0.000 0.845 65 E HN 0.800 nan 8.360 nan 0.000 0.488 66 E N -0.415 119.870 120.200 0.141 0.000 2.392 66 E HA 0.344 4.691 4.350 -0.005 0.000 0.279 66 E C -1.868 174.873 176.600 0.235 0.000 0.964 66 E CA -0.671 55.843 56.400 0.191 0.000 0.777 66 E CB 2.392 32.230 29.700 0.230 0.000 1.249 66 E HN -0.096 nan 8.360 nan 0.000 0.449 67 V N 2.780 122.833 119.914 0.231 0.000 2.487 67 V HA 0.412 4.529 4.120 -0.005 0.000 0.298 67 V C -1.243 175.044 176.094 0.322 0.000 1.028 67 V CA -0.651 61.804 62.300 0.257 0.000 0.860 67 V CB 1.224 33.132 31.823 0.143 0.000 0.991 67 V HN 0.625 nan 8.190 nan 0.000 0.427 68 W N 3.620 125.004 121.300 0.140 0.000 2.282 68 W HA 0.411 5.068 4.660 -0.006 0.000 0.322 68 W C 0.487 177.146 176.519 0.232 0.000 1.011 68 W CA -0.582 56.868 57.345 0.174 0.000 1.392 68 W CB 0.304 29.825 29.460 0.100 0.000 1.215 68 W HN 0.619 nan 8.180 nan 0.000 0.394 69 H N 4.794 124.046 119.070 0.304 0.000 2.969 69 H HA 0.217 4.770 4.556 -0.005 0.000 0.269 69 H C 0.667 176.173 175.328 0.298 0.000 1.223 69 H CA 0.138 56.356 56.048 0.284 0.000 1.400 69 H CB 0.371 30.307 29.762 0.291 0.000 1.500 69 H HN 0.508 nan 8.280 nan 0.000 0.486 70 I N 3.248 123.931 120.570 0.188 0.000 4.035 70 I HA 0.158 4.325 4.170 -0.005 0.000 0.321 70 I C 1.166 177.285 176.117 0.003 0.000 1.289 70 I CA -0.094 61.250 61.300 0.074 0.000 1.236 70 I CB 0.350 38.439 38.000 0.148 0.000 1.076 70 I HN 0.460 nan 8.210 nan 0.000 0.418 71 A N 1.958 124.799 122.820 0.034 0.000 2.462 71 A HA 0.684 5.001 4.320 -0.005 0.000 0.243 71 A C 0.209 177.789 177.584 -0.007 0.000 1.076 71 A CA 0.530 52.602 52.037 0.058 0.000 0.773 71 A CB 0.069 19.160 19.000 0.152 0.000 1.010 71 A HN 0.393 nan 8.150 nan 0.000 0.493 72 A N 2.072 124.926 122.820 0.056 0.000 2.522 72 A HA 0.537 4.854 4.320 -0.005 0.000 0.291 72 A C -0.475 177.185 177.584 0.126 0.000 1.039 72 A CA -0.532 51.549 52.037 0.073 0.000 0.643 72 A CB 0.096 19.130 19.000 0.056 0.000 1.310 72 A HN 1.016 nan 8.150 nan 0.000 0.436 73 N N 0.317 119.110 118.700 0.156 0.000 2.453 73 N HA 0.510 5.247 4.740 -0.005 0.000 0.253 73 N C -2.619 173.042 175.510 0.252 0.000 1.252 73 N CA -0.551 52.611 53.050 0.188 0.000 0.917 73 N CB 0.465 39.075 38.487 0.204 0.000 1.117 73 N HN 0.376 nan 8.380 nan 0.000 0.442 74 P HA 0.104 nan 4.420 nan 0.000 0.280 74 P C -1.281 175.982 177.300 -0.061 0.000 1.244 74 P CA -0.197 62.917 63.100 0.023 0.000 0.784 74 P CB 0.553 32.225 31.700 -0.047 0.000 0.913 75 D N 3.039 123.226 120.400 -0.355 0.000 2.325 75 D HA 0.231 4.868 4.640 -0.005 0.000 0.251 75 D C -0.497 175.639 176.300 -0.273 0.000 1.196 75 D CA -0.106 53.461 54.000 -0.722 0.000 0.866 75 D CB 0.341 40.339 40.800 -1.336 0.000 1.101 75 D HN 0.077 nan 8.370 nan 0.000 0.476 76 V N 2.040 121.867 119.914 -0.145 0.000 3.046 76 V HA 0.657 4.774 4.120 -0.005 0.000 0.316 76 V C 0.415 176.492 176.094 -0.028 0.000 1.104 76 V CA -1.194 61.072 62.300 -0.056 0.000 1.006 76 V CB 1.767 33.576 31.823 -0.023 0.000 1.058 76 V HN 0.548 nan 8.190 nan 0.000 0.440 80 A N 1.767 124.602 122.820 0.025 0.000 3.202 80 A HA 0.578 4.895 4.320 -0.005 0.000 0.258 80 A C 0.434 178.037 177.584 0.031 0.000 1.572 80 A CA 0.380 52.432 52.037 0.026 0.000 1.241 80 A CB -1.067 17.945 19.000 0.021 0.000 1.127 80 A HN 0.561 nan 8.150 nan 0.000 0.648 81 E N 0.461 120.685 120.200 0.040 0.000 2.222 81 E HA 0.283 4.630 4.350 -0.005 0.000 0.272 81 E C -0.855 175.779 176.600 0.057 0.000 0.982 81 E CA -0.983 55.450 56.400 0.054 0.000 0.842 81 E CB 1.151 30.894 29.700 0.072 0.000 1.144 81 E HN 0.278 nan 8.360 nan 0.000 0.397 82 N N 3.145 121.885 118.700 0.067 0.000 2.476 82 N HA 0.175 4.912 4.740 -0.005 0.000 0.257 82 N C -2.100 173.458 175.510 0.080 0.000 0.970 82 N CA -2.003 51.085 53.050 0.063 0.000 0.938 82 N CB 1.616 40.138 38.487 0.057 0.000 1.144 82 N HN 0.244 nan 8.380 nan 0.000 0.500 83 P HA -0.110 nan 4.420 nan 0.000 0.215 83 P C 0.538 177.902 177.300 0.107 0.000 1.157 83 P CA 1.160 64.309 63.100 0.081 0.000 0.874 83 P CB 0.434 32.163 31.700 0.048 0.000 0.790 84 D N -0.581 119.870 120.400 0.084 0.000 2.104 84 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 84 D C 1.972 178.358 176.300 0.142 0.000 0.994 84 D CA 1.347 55.411 54.000 0.107 0.000 0.830 84 D CB -0.594 40.246 40.800 0.066 0.000 0.959 84 D HN 0.482 nan 8.370 nan 0.000 0.452 85 E N 0.426 120.691 120.200 0.109 0.000 2.150 85 E HA -0.106 4.241 4.350 -0.005 0.000 0.193 85 E C 2.259 178.925 176.600 0.110 0.000 0.985 85 E CA 0.601 57.062 56.400 0.102 0.000 0.814 85 E CB -0.414 29.336 29.700 0.084 0.000 0.752 85 E HN 0.271 nan 8.360 nan 0.000 0.466 86 I N 0.368 121.014 120.570 0.127 0.000 2.252 86 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 86 I C 2.531 178.691 176.117 0.071 0.000 1.102 86 I CA 1.305 62.669 61.300 0.106 0.000 1.385 86 I CB -0.360 37.719 38.000 0.132 0.000 1.064 86 I HN 0.110 nan 8.210 nan 0.000 0.414 87 Y N 1.735 122.044 120.300 0.015 0.000 2.145 87 Y HA -0.272 4.275 4.550 -0.005 0.000 0.286 87 Y C 2.817 178.728 175.900 0.018 0.000 1.145 87 Y CA 1.703 59.807 58.100 0.007 0.000 1.148 87 Y CB -0.326 38.140 38.460 0.010 0.000 0.981 87 Y HN -0.066 nan 8.280 nan 0.000 0.507 88 R N 0.176 120.721 120.500 0.076 0.000 2.082 88 R HA -0.182 4.155 4.340 -0.005 0.000 0.234 88 R C 1.758 178.035 176.300 -0.039 0.000 1.136 88 R CA 1.930 58.040 56.100 0.018 0.000 0.935 88 R CB -0.336 30.026 30.300 0.104 0.000 0.842 88 R HN 0.440 nan 8.270 nan 0.000 0.430 89 N N 0.184 118.887 118.700 0.005 0.000 2.494 89 N HA -0.063 4.674 4.740 -0.005 0.000 0.182 89 N C 0.560 176.073 175.510 0.004 0.000 1.076 89 N CA 0.675 53.738 53.050 0.022 0.000 0.908 89 N CB 0.062 38.582 38.487 0.055 0.000 0.967 89 N HN 0.293 nan 8.380 nan 0.000 0.449 90 N N -0.067 118.595 118.700 -0.064 0.000 2.724 90 N HA 0.060 4.797 4.740 -0.005 0.000 0.226 90 N C 1.926 177.376 175.510 -0.100 0.000 1.030 90 N CA 0.308 53.310 53.050 -0.080 0.000 1.038 90 N CB -0.396 37.978 38.487 -0.189 0.000 1.475 90 N HN -0.149 nan 8.380 nan 0.000 0.472 91 V N 1.837 121.610 119.914 -0.236 0.000 2.229 91 V HA -0.109 4.008 4.120 -0.005 0.000 0.243 91 V C 2.366 178.290 176.094 -0.283 0.000 1.042 91 V CA 1.203 63.321 62.300 -0.304 0.000 1.000 91 V CB -0.647 30.870 31.823 -0.509 0.000 0.637 91 V HN 0.159 nan 8.190 nan 0.000 0.446 92 L N 0.969 121.929 121.223 -0.439 0.000 2.012 92 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 92 L C 2.470 179.309 176.870 -0.051 0.000 1.073 92 L CA 2.454 57.178 54.840 -0.195 0.000 0.748 92 L CB -1.108 40.844 42.059 -0.179 0.000 0.891 92 L HN 0.244 nan 8.230 nan 0.000 0.431 93 A N -1.593 121.195 122.820 -0.053 0.000 1.917 93 A HA -0.252 4.065 4.320 -0.005 0.000 0.219 93 A C 2.273 179.826 177.584 -0.051 0.000 1.182 93 A CA 2.553 54.587 52.037 -0.006 0.000 0.633 93 A CB -1.300 17.741 19.000 0.068 0.000 0.819 93 A HN 0.549 nan 8.150 nan 0.000 0.448 94 T N -1.770 112.772 114.554 -0.021 0.000 2.777 94 T HA -0.130 4.217 4.350 -0.005 0.000 0.266 94 T C 1.808 176.372 174.700 -0.227 0.000 1.040 94 T CA 1.537 63.564 62.100 -0.121 0.000 1.141 94 T CB -0.411 68.442 68.868 -0.026 0.000 0.868 94 T HN 0.571 nan 8.240 nan 0.000 0.444 95 Y N 2.500 122.661 120.300 -0.231 0.000 2.145 95 Y HA -0.120 4.427 4.550 -0.005 0.000 0.286 95 Y C 2.445 178.208 175.900 -0.229 0.000 1.145 95 Y CA 1.225 59.180 58.100 -0.242 0.000 1.148 95 Y CB -0.298 38.073 38.460 -0.148 0.000 0.981 95 Y HN -0.007 nan 8.280 nan 0.000 0.507 96 R N -0.375 119.924 120.500 -0.336 0.000 2.105 96 R HA -0.181 4.156 4.340 -0.005 0.000 0.239 96 R C 2.184 178.271 176.300 -0.355 0.000 1.135 96 R CA 1.573 57.463 56.100 -0.350 0.000 0.967 96 R CB -0.799 29.423 30.300 -0.130 0.000 0.861 96 R HN 0.400 nan 8.270 nan 0.000 0.442 97 L N 1.146 122.167 121.223 -0.336 0.000 2.056 97 L HA -0.118 4.219 4.340 -0.005 0.000 0.207 97 L C 2.015 178.663 176.870 -0.370 0.000 1.078 97 L CA 1.549 56.192 54.840 -0.330 0.000 0.749 97 L CB -0.334 41.459 42.059 -0.443 0.000 0.901 97 L HN 0.091 nan 8.230 nan 0.000 0.433 98 L N -0.657 120.258 121.223 -0.514 0.000 2.046 98 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 98 L C 2.667 179.251 176.870 -0.477 0.000 1.077 98 L CA 1.153 55.625 54.840 -0.614 0.000 0.747 98 L CB -0.725 40.645 42.059 -1.148 0.000 0.896 98 L HN 0.299 nan 8.230 nan 0.000 0.432 99 E N 0.113 119.990 120.200 -0.537 0.000 2.110 99 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 99 E C 2.283 178.741 176.600 -0.237 0.000 0.988 99 E CA 1.341 57.537 56.400 -0.339 0.000 0.804 99 E CB -0.116 29.313 29.700 -0.451 0.000 0.745 99 E HN 0.477 nan 8.360 nan 0.000 0.458 100 A N 0.889 123.570 122.820 -0.232 0.000 1.902 100 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 100 A C 2.285 179.795 177.584 -0.123 0.000 1.181 100 A CA 1.527 53.472 52.037 -0.153 0.000 0.623 100 A CB -0.486 18.438 19.000 -0.128 0.000 0.818 100 A HN 0.165 nan 8.150 nan 0.000 0.443 101 M N -1.349 118.172 119.600 -0.132 0.000 2.117 101 M HA -0.155 4.322 4.480 -0.005 0.000 0.262 101 M C 2.401 178.659 176.300 -0.071 0.000 1.065 101 M CA 1.920 57.172 55.300 -0.081 0.000 1.114 101 M CB -0.303 32.251 32.600 -0.075 0.000 1.361 101 M HN 0.514 nan 8.290 nan 0.000 0.408 102 R N 0.959 121.397 120.500 -0.103 0.000 2.080 102 R HA -0.183 4.154 4.340 -0.005 0.000 0.236 102 R C 1.979 178.187 176.300 -0.154 0.000 1.137 102 R CA 1.872 57.875 56.100 -0.161 0.000 0.943 102 R CB -0.096 29.993 30.300 -0.351 0.000 0.846 102 R HN 0.293 nan 8.270 nan 0.000 0.431 103 K N -0.344 119.966 120.400 -0.149 0.000 2.097 103 K HA -0.088 4.229 4.320 -0.005 0.000 0.206 103 K C 1.932 178.485 176.600 -0.078 0.000 1.049 103 K CA 1.419 57.638 56.287 -0.115 0.000 0.933 103 K CB -0.062 32.372 32.500 -0.109 0.000 0.717 103 K HN 0.256 nan 8.250 nan 0.000 0.442 104 A N 0.203 122.982 122.820 -0.068 0.000 2.169 104 A HA 0.190 4.506 4.320 -0.005 0.000 0.212 104 A C 1.487 179.055 177.584 -0.026 0.000 1.153 104 A CA 0.876 52.887 52.037 -0.044 0.000 0.756 104 A CB -0.184 18.794 19.000 -0.038 0.000 0.813 104 A HN 0.413 nan 8.150 nan 0.000 0.471 105 G N -1.485 107.299 108.800 -0.027 0.000 2.141 105 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.242 105 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.242 105 G C 0.084 174.992 174.900 0.014 0.000 0.982 105 G CA 0.059 45.156 45.100 -0.005 0.000 0.662 105 G HN 0.813 nan 8.290 nan 0.000 0.527 106 V N 1.136 121.057 119.914 0.013 0.000 2.455 106 V HA 0.515 4.632 4.120 -0.005 0.000 0.273 106 V C 1.019 177.140 176.094 0.046 0.000 1.045 106 V CA 0.836 63.157 62.300 0.035 0.000 0.976 106 V CB 1.558 33.401 31.823 0.034 0.000 0.993 106 V HN 0.289 nan 8.190 nan 0.000 0.475 107 S N 5.056 120.794 115.700 0.064 0.000 2.664 107 S HA 0.355 4.822 4.470 -0.005 0.000 0.245 107 S C 0.244 174.899 174.600 0.092 0.000 1.019 107 S CA -0.509 57.732 58.200 0.068 0.000 0.996 107 S CB -0.072 63.163 63.200 0.058 0.000 0.878 107 S HN 0.698 nan 8.310 nan 0.000 0.493 108 R N 1.315 121.893 120.500 0.130 0.000 2.532 108 R HA 0.578 4.915 4.340 -0.005 0.000 0.297 108 R C -1.414 175.007 176.300 0.200 0.000 0.984 108 R CA -0.365 55.874 56.100 0.231 0.000 0.884 108 R CB 2.186 32.661 30.300 0.291 0.000 1.182 108 R HN 0.248 nan 8.270 nan 0.000 0.442 109 I N 2.062 122.766 120.570 0.222 0.000 2.569 109 I HA 0.364 4.531 4.170 -0.005 0.000 0.290 109 I C -1.319 174.922 176.117 0.207 0.000 1.088 109 I CA -0.968 60.426 61.300 0.156 0.000 1.047 109 I CB 2.220 40.264 38.000 0.074 0.000 1.237 109 I HN 0.270 nan 8.210 nan 0.000 0.421 110 V N 7.790 127.732 119.914 0.046 0.000 2.417 110 V HA 0.462 4.579 4.120 -0.005 0.000 0.291 110 V C -0.792 175.421 176.094 0.199 0.000 1.024 110 V CA -0.520 61.755 62.300 -0.042 0.000 0.861 110 V CB 1.462 32.715 31.823 -0.949 0.000 0.985 110 V HN 0.526 nan 8.190 nan 0.000 0.436 111 F N 3.938 123.958 119.950 0.117 0.000 2.540 111 F HA 0.663 5.187 4.527 -0.005 0.000 0.317 111 F C 0.383 176.283 175.800 0.165 0.000 1.104 111 F CA -0.660 57.418 58.000 0.129 0.000 0.913 111 F CB 2.191 41.245 39.000 0.090 0.000 1.170 111 F HN 0.523 nan 8.300 nan 0.000 0.450 112 T N 2.293 116.515 114.554 -0.553 0.000 2.762 112 T HA 0.425 4.772 4.350 -0.005 0.000 0.303 112 T C 0.201 174.175 174.700 -1.210 0.000 0.977 112 T CA -0.422 61.360 62.100 -0.529 0.000 0.961 112 T CB 1.031 69.829 68.868 -0.117 0.000 0.944 112 T HN 0.595 nan 8.240 nan 0.000 0.481 113 S N 2.625 117.745 115.700 -0.967 0.000 2.354 113 S HA 0.725 5.192 4.470 -0.005 0.000 0.209 113 S C 0.330 174.608 174.600 -0.537 0.000 1.248 113 S CA -0.152 57.625 58.200 -0.704 0.000 1.211 113 S CB 0.795 63.831 63.200 -0.274 0.000 0.896 113 S HN 1.046 nan 8.310 nan 0.000 0.447 114 T N -0.698 113.642 114.554 -0.357 0.000 2.893 114 T HA 0.338 4.685 4.350 -0.005 0.000 0.337 114 T C 0.710 175.320 174.700 -0.149 0.000 1.587 114 T CA 0.157 62.096 62.100 -0.267 0.000 1.066 114 T CB 0.805 69.649 68.868 -0.041 0.000 1.414 114 T HN 0.624 nan 8.240 nan 0.000 0.488 115 S N 0.997 116.669 115.700 -0.047 0.000 2.419 115 S HA -0.098 4.369 4.470 -0.005 0.000 0.233 115 S C 1.807 176.477 174.600 0.117 0.000 1.016 115 S CA 1.904 60.166 58.200 0.105 0.000 0.974 115 S CB -1.028 62.261 63.200 0.148 0.000 0.786 115 S HN 1.052 nan 8.310 nan 0.000 0.492 116 T N 0.250 114.840 114.554 0.061 0.000 3.215 116 T HA 0.146 4.493 4.350 -0.005 0.000 0.254 116 T C 1.591 176.308 174.700 0.029 0.000 1.149 116 T CA 0.492 62.639 62.100 0.080 0.000 1.042 116 T CB -0.629 68.296 68.868 0.096 0.000 0.966 116 T HN 0.550 nan 8.240 nan 0.000 0.534 117 V N -2.392 117.459 119.914 -0.106 0.000 2.809 117 V HA 0.043 4.160 4.120 -0.005 0.000 0.256 117 V C 1.902 177.898 176.094 -0.163 0.000 1.080 117 V CA 0.587 62.777 62.300 -0.184 0.000 1.102 117 V CB -1.444 30.181 31.823 -0.328 0.000 0.705 117 V HN 0.448 nan 8.190 nan 0.000 0.475 118 Y N 2.395 122.742 120.300 0.078 0.000 2.546 118 Y HA 0.497 5.044 4.550 -0.005 0.000 0.287 118 Y C 2.101 178.092 175.900 0.152 0.000 1.158 118 Y CA 0.145 58.325 58.100 0.134 0.000 1.307 118 Y CB -0.846 37.698 38.460 0.139 0.000 1.036 118 Y HN 0.496 nan 8.280 nan 0.000 0.532 119 G N 1.016 109.953 108.800 0.228 0.000 2.594 119 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.297 119 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.297 119 G C 0.054 175.065 174.900 0.186 0.000 1.273 119 G CA 0.189 45.402 45.100 0.188 0.000 0.974 119 G HN 0.459 nan 8.290 nan 0.000 0.552 120 E N 1.684 121.984 120.200 0.167 0.000 2.222 120 E HA 0.466 4.813 4.350 -0.005 0.000 0.312 120 E C 0.902 177.600 176.600 0.164 0.000 1.263 120 E CA 0.111 56.590 56.400 0.132 0.000 1.356 120 E CB -0.123 29.639 29.700 0.104 0.000 1.180 120 E HN 0.849 nan 8.360 nan 0.000 0.494 121 A N 2.214 125.121 122.820 0.144 0.000 2.498 121 A HA -0.021 4.296 4.320 -0.005 0.000 0.239 121 A C 0.795 178.357 177.584 -0.036 0.000 1.068 121 A CA 0.128 52.197 52.037 0.052 0.000 0.766 121 A CB 0.380 19.219 19.000 -0.268 0.000 1.003 121 A HN 0.454 nan 8.150 nan 0.000 0.497 122 K N 0.644 121.048 120.400 0.007 0.000 2.373 122 K HA 0.228 4.545 4.320 -0.005 0.000 0.202 122 K C -0.301 176.253 176.600 -0.076 0.000 1.025 122 K CA 0.354 56.652 56.287 0.019 0.000 1.115 122 K CB 0.428 33.005 32.500 0.129 0.000 0.858 122 K HN 0.680 nan 8.250 nan 0.000 0.525 123 V N -0.946 118.789 119.914 -0.300 0.000 2.525 123 V HA 0.595 4.712 4.120 -0.005 0.000 0.299 123 V C -0.979 174.927 176.094 -0.314 0.000 1.034 123 V CA -1.073 61.075 62.300 -0.253 0.000 0.863 123 V CB 1.328 33.033 31.823 -0.198 0.000 0.999 123 V HN -0.088 nan 8.190 nan 0.000 0.423 124 I N 5.802 126.265 120.570 -0.178 0.000 2.498 124 I HA 0.699 4.866 4.170 -0.005 0.000 0.290 124 I C -2.223 173.839 176.117 -0.093 0.000 1.032 124 I CA -1.731 59.480 61.300 -0.148 0.000 1.073 124 I CB 2.113 40.051 38.000 -0.103 0.000 1.251 124 I HN 0.606 nan 8.210 nan 0.000 0.426 125 P HA 0.250 nan 4.420 nan 0.000 0.271 125 P C -0.776 176.426 177.300 -0.163 0.000 1.216 125 P CA -0.364 62.681 63.100 -0.092 0.000 0.771 125 P CB 0.271 31.948 31.700 -0.039 0.000 0.864 126 T N 5.731 120.135 114.554 -0.250 0.000 2.737 126 T HA 0.264 4.611 4.350 -0.005 0.000 0.296 126 T C -2.021 172.478 174.700 -0.335 0.000 0.922 126 T CA -0.946 60.892 62.100 -0.437 0.000 1.079 126 T CB 0.183 68.623 68.868 -0.713 0.000 0.892 126 T HN 0.360 nan 8.240 nan 0.000 0.514 127 P HA 0.311 nan 4.420 nan 0.000 0.276 127 P C 0.326 177.631 177.300 0.008 0.000 1.261 127 P CA -0.409 62.666 63.100 -0.042 0.000 0.800 127 P CB 1.205 32.922 31.700 0.028 0.000 1.066 128 E N 0.231 120.505 120.200 0.124 0.000 2.204 128 E HA -0.168 4.179 4.350 -0.005 0.000 0.194 128 E C 0.954 177.689 176.600 0.224 0.000 0.989 128 E CA 1.489 58.025 56.400 0.227 0.000 0.824 128 E CB -0.541 29.243 29.700 0.140 0.000 0.756 128 E HN 0.556 nan 8.360 nan 0.000 0.477 129 D N -0.949 119.543 120.400 0.153 0.000 2.325 129 D HA -0.105 4.531 4.640 -0.005 0.000 0.225 129 D C -0.239 176.150 176.300 0.149 0.000 1.096 129 D CA -0.369 53.704 54.000 0.120 0.000 0.844 129 D CB -0.624 40.216 40.800 0.067 0.000 0.925 129 D HN 0.117 nan 8.370 nan 0.000 0.513 130 Y N 1.639 121.992 120.300 0.089 0.000 2.346 130 Y HA 0.296 4.843 4.550 -0.005 0.000 0.330 130 Y C -1.989 174.011 175.900 0.166 0.000 1.178 130 Y CA -2.282 55.861 58.100 0.072 0.000 1.331 130 Y CB 0.435 38.856 38.460 -0.065 0.000 1.253 130 Y HN -0.169 nan 8.280 nan 0.000 0.529 131 P HA -0.026 nan 4.420 nan 0.000 0.266 131 P C -1.085 176.206 177.300 -0.016 0.000 1.186 131 P CA 0.405 63.373 63.100 -0.219 0.000 0.767 131 P CB 0.338 31.877 31.700 -0.269 0.000 0.820 132 T N -0.555 113.878 114.554 -0.202 0.000 2.947 132 T HA 0.300 4.647 4.350 -0.005 0.000 0.337 132 T C -0.359 174.101 174.700 -0.401 0.000 1.139 132 T CA -0.554 61.439 62.100 -0.178 0.000 0.992 132 T CB -0.240 68.513 68.868 -0.191 0.000 1.043 132 T HN 0.315 nan 8.240 nan 0.000 0.498 133 H N 4.301 123.414 119.070 0.073 0.000 2.418 133 H HA 0.327 4.879 4.556 -0.005 0.000 0.238 133 H C -2.518 172.850 175.328 0.068 0.000 1.403 133 H CA -1.865 54.214 56.048 0.053 0.000 1.419 133 H CB 1.131 30.922 29.762 0.049 0.000 1.463 133 H HN 0.540 nan 8.280 nan 0.000 0.515 134 P HA 0.025 nan 4.420 nan 0.000 0.269 134 P C 1.116 178.478 177.300 0.103 0.000 1.209 134 P CA -0.000 63.154 63.100 0.092 0.000 0.776 134 P CB 1.337 33.065 31.700 0.047 0.000 0.876 135 I N -0.600 120.028 120.570 0.098 0.000 4.187 135 I HA 0.132 4.299 4.170 -0.005 0.000 0.326 135 I C 0.627 176.790 176.117 0.077 0.000 1.302 135 I CA -0.177 61.174 61.300 0.085 0.000 1.196 135 I CB 0.128 38.177 38.000 0.081 0.000 1.095 135 I HN 0.188 nan 8.210 nan 0.000 0.411 136 S N 0.949 116.701 115.700 0.086 0.000 2.565 136 S HA 0.518 4.985 4.470 -0.005 0.000 0.290 136 S C 0.809 175.472 174.600 0.105 0.000 1.150 136 S CA -0.814 57.443 58.200 0.095 0.000 1.058 136 S CB 1.921 65.186 63.200 0.107 0.000 1.032 136 S HN 0.303 nan 8.310 nan 0.000 0.510 137 L N 0.638 121.927 121.223 0.110 0.000 2.079 137 L HA -0.110 4.227 4.340 -0.005 0.000 0.210 137 L C 2.226 179.168 176.870 0.119 0.000 1.081 137 L CA 1.610 56.513 54.840 0.106 0.000 0.752 137 L CB -0.704 41.419 42.059 0.108 0.000 0.896 137 L HN 0.807 nan 8.230 nan 0.000 0.433 138 Y N 0.947 121.271 120.300 0.041 0.000 2.200 138 Y HA -0.136 4.411 4.550 -0.005 0.000 0.290 138 Y C 2.451 178.364 175.900 0.021 0.000 1.137 138 Y CA 1.491 59.611 58.100 0.033 0.000 1.163 138 Y CB -0.443 38.034 38.460 0.027 0.000 0.988 138 Y HN 0.066 nan 8.280 nan 0.000 0.518 139 G N -0.521 108.380 108.800 0.168 0.000 2.421 139 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.216 139 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.216 139 G C 1.840 176.746 174.900 0.010 0.000 1.171 139 G CA 0.966 46.113 45.100 0.077 0.000 0.775 139 G HN 0.540 nan 8.290 nan 0.000 0.543 140 A N 1.311 124.146 122.820 0.025 0.000 1.902 140 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 140 A C 2.771 180.347 177.584 -0.014 0.000 1.181 140 A CA 2.717 54.761 52.037 0.012 0.000 0.623 140 A CB -0.878 18.144 19.000 0.036 0.000 0.818 140 A HN 0.804 nan 8.150 nan 0.000 0.443 141 S N -0.237 115.437 115.700 -0.042 0.000 2.370 141 S HA -0.204 4.263 4.470 -0.005 0.000 0.226 141 S C 1.908 176.454 174.600 -0.091 0.000 1.033 141 S CA 1.527 59.677 58.200 -0.083 0.000 1.011 141 S CB -0.306 62.792 63.200 -0.171 0.000 0.852 141 S HN 0.446 nan 8.310 nan 0.000 0.457 142 K N 0.871 121.205 120.400 -0.109 0.000 2.097 142 K HA 0.151 4.468 4.320 -0.005 0.000 0.205 142 K C 2.139 178.762 176.600 0.038 0.000 1.050 142 K CA 0.872 57.155 56.287 -0.007 0.000 0.938 142 K CB -0.920 31.546 32.500 -0.056 0.000 0.718 142 K HN 0.441 nan 8.250 nan 0.000 0.442 143 L N 1.130 122.341 121.223 -0.020 0.000 2.141 143 L HA -0.040 4.296 4.340 -0.005 0.000 0.209 143 L C 2.114 178.965 176.870 -0.032 0.000 1.094 143 L CA 1.646 56.464 54.840 -0.036 0.000 0.763 143 L CB -0.639 41.383 42.059 -0.062 0.000 0.908 143 L HN 0.108 nan 8.230 nan 0.000 0.437 144 A N -1.302 121.501 122.820 -0.029 0.000 1.902 144 A HA -0.226 4.091 4.320 -0.005 0.000 0.217 144 A C 2.385 179.934 177.584 -0.058 0.000 1.181 144 A CA 1.775 53.793 52.037 -0.032 0.000 0.623 144 A CB -1.454 17.533 19.000 -0.020 0.000 0.818 144 A HN 0.607 nan 8.150 nan 0.000 0.443 145 C N -0.599 118.658 119.300 -0.073 0.000 2.429 145 C HA -0.094 4.363 4.460 -0.005 0.000 0.277 145 C C 2.638 177.471 174.990 -0.262 0.000 1.262 145 C CA 1.148 60.056 59.018 -0.183 0.000 1.733 145 C CB -1.298 26.331 27.740 -0.186 0.000 2.010 145 C HN 0.666 nan 8.230 nan 0.000 0.483 146 E N 0.844 120.969 120.200 -0.125 0.000 2.077 146 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 146 E C 2.365 178.914 176.600 -0.085 0.000 0.989 146 E CA 1.354 57.698 56.400 -0.094 0.000 0.800 146 E CB -0.246 29.456 29.700 0.003 0.000 0.746 146 E HN 0.688 nan 8.360 nan 0.000 0.452 147 A N 1.290 124.074 122.820 -0.061 0.000 1.877 147 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 147 A C 2.208 179.791 177.584 -0.003 0.000 1.186 147 A CA 1.045 53.062 52.037 -0.032 0.000 0.620 147 A CB -0.655 18.330 19.000 -0.026 0.000 0.822 147 A HN 0.123 nan 8.150 nan 0.000 0.443 148 L N -0.256 120.959 121.223 -0.013 0.000 2.017 148 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 148 L C 2.472 179.377 176.870 0.059 0.000 1.073 148 L CA 0.908 55.779 54.840 0.053 0.000 0.745 148 L CB -0.641 41.413 42.059 -0.008 0.000 0.894 148 L HN 0.317 nan 8.230 nan 0.000 0.432 149 I N 0.178 120.695 120.570 -0.088 0.000 2.163 149 I HA -0.303 3.863 4.170 -0.005 0.000 0.243 149 I C 2.523 178.642 176.117 0.003 0.000 1.085 149 I CA 1.586 62.828 61.300 -0.096 0.000 1.347 149 I CB -1.149 36.725 38.000 -0.211 0.000 1.044 149 I HN 0.367 nan 8.210 nan 0.000 0.408 150 E N 0.934 121.129 120.200 -0.008 0.000 2.070 150 E HA -0.207 4.140 4.350 -0.005 0.000 0.197 150 E C 2.344 179.017 176.600 0.121 0.000 1.004 150 E CA 2.067 58.486 56.400 0.031 0.000 0.805 150 E CB 0.071 29.785 29.700 0.023 0.000 0.744 150 E HN 0.314 nan 8.360 nan 0.000 0.451 151 S N -0.905 114.867 115.700 0.120 0.000 2.383 151 S HA -0.108 4.359 4.470 -0.005 0.000 0.227 151 S C 1.530 176.173 174.600 0.072 0.000 1.026 151 S CA 0.761 59.021 58.200 0.099 0.000 0.981 151 S CB -0.307 62.936 63.200 0.071 0.000 0.818 151 S HN 0.361 nan 8.310 nan 0.000 0.472 152 Y N 0.774 121.092 120.300 0.029 0.000 2.293 152 Y HA -0.121 4.426 4.550 -0.005 0.000 0.291 152 Y C 2.688 178.608 175.900 0.033 0.000 1.137 152 Y CA 0.003 58.172 58.100 0.114 0.000 1.202 152 Y CB -0.702 37.853 38.460 0.158 0.000 0.990 152 Y HN 0.294 nan 8.280 nan 0.000 0.537 153 C N -1.090 118.254 119.300 0.073 0.000 2.429 153 C HA -0.192 4.265 4.460 -0.005 0.000 0.277 153 C C 2.659 177.515 174.990 -0.223 0.000 1.262 153 C CA 1.142 60.095 59.018 -0.109 0.000 1.733 153 C CB -0.960 26.632 27.740 -0.246 0.000 2.010 153 C HN 0.568 nan 8.230 nan 0.000 0.483 154 H N -0.607 118.404 119.070 -0.099 0.000 2.448 154 H HA -0.026 4.527 4.556 -0.005 0.000 0.292 154 H C 2.286 177.489 175.328 -0.208 0.000 1.035 154 H CA 1.714 57.681 56.048 -0.135 0.000 1.349 154 H CB -0.361 29.323 29.762 -0.130 0.000 1.425 154 H HN 0.462 nan 8.280 nan 0.000 0.539 155 T N 0.305 114.719 114.554 -0.233 0.000 2.894 155 T HA -0.029 4.318 4.350 -0.005 0.000 0.258 155 T C 0.894 175.183 174.700 -0.686 0.000 1.043 155 T CA 0.741 62.496 62.100 -0.575 0.000 1.141 155 T CB -0.067 68.205 68.868 -0.993 0.000 0.873 155 T HN 0.111 nan 8.240 nan 0.000 0.449 156 F N 1.214 121.091 119.950 -0.122 0.000 2.708 156 F HA 0.372 4.896 4.527 -0.005 0.000 0.300 156 F C 0.255 176.024 175.800 -0.051 0.000 1.118 156 F CA -1.514 56.432 58.000 -0.091 0.000 1.307 156 F CB -0.411 38.528 39.000 -0.102 0.000 0.986 156 F HN -0.006 nan 8.300 nan 0.000 0.522 157 D N 1.705 122.122 120.400 0.029 0.000 3.082 157 D HA -0.225 4.412 4.640 -0.005 0.000 0.234 157 D C -0.408 175.895 176.300 0.005 0.000 1.159 157 D CA 0.776 54.771 54.000 -0.008 0.000 0.875 157 D CB -0.494 40.309 40.800 0.005 0.000 0.946 157 D HN 0.270 nan 8.370 nan 0.000 0.411 158 M N 0.716 120.299 119.600 -0.028 0.000 2.761 158 M HA 0.442 4.919 4.480 -0.005 0.000 0.305 158 M C 0.008 176.229 176.300 -0.132 0.000 1.235 158 M CA -0.890 54.395 55.300 -0.026 0.000 0.850 158 M CB 2.301 34.919 32.600 0.031 0.000 1.744 158 M HN 0.194 nan 8.290 nan 0.000 0.480 159 Q N 0.584 120.294 119.800 -0.150 0.000 2.375 159 Q HA 0.821 5.158 4.340 -0.005 0.000 0.271 159 Q C -2.025 173.684 176.000 -0.485 0.000 1.074 159 Q CA -0.579 55.004 55.803 -0.367 0.000 0.808 159 Q CB 2.611 31.130 28.738 -0.364 0.000 1.327 159 Q HN 0.835 nan 8.270 nan 0.000 0.441 160 A N 3.098 125.485 122.820 -0.721 0.000 2.515 160 A HA 0.805 5.122 4.320 -0.005 0.000 0.296 160 A C -1.986 175.127 177.584 -0.785 0.000 1.094 160 A CA -0.595 51.129 52.037 -0.522 0.000 0.718 160 A CB 1.510 20.372 19.000 -0.230 0.000 1.307 160 A HN 0.729 nan 8.150 nan 0.000 0.408 161 W N 1.764 123.006 121.300 -0.096 0.000 2.687 161 W HA 0.427 5.084 4.660 -0.005 0.000 0.328 161 W C -1.445 174.950 176.519 -0.206 0.000 1.012 161 W CA -0.539 56.705 57.345 -0.169 0.000 1.262 161 W CB 1.609 31.017 29.460 -0.087 0.000 1.331 161 W HN 0.355 nan 8.180 nan 0.000 0.433 162 I N 3.969 124.447 120.570 -0.154 0.000 2.378 162 I HA 0.318 4.485 4.170 -0.005 0.000 0.291 162 I C -0.788 175.192 176.117 -0.229 0.000 0.992 162 I CA -1.443 59.827 61.300 -0.050 0.000 1.154 162 I CB 0.783 38.794 38.000 0.019 0.000 1.315 162 I HN 0.257 nan 8.210 nan 0.000 0.448 163 Y N 5.354 125.737 120.300 0.138 0.000 2.341 163 Y HA 0.523 5.070 4.550 -0.005 0.000 0.338 163 Y C 0.345 176.209 175.900 -0.060 0.000 0.965 163 Y CA -0.699 57.513 58.100 0.187 0.000 1.108 163 Y CB 1.666 40.335 38.460 0.349 0.000 1.180 163 Y HN 0.371 nan 8.280 nan 0.000 0.458 164 R N 4.389 124.972 120.500 0.137 0.000 2.387 164 R HA 0.669 5.006 4.340 -0.005 0.000 0.314 164 R C -1.574 174.785 176.300 0.097 0.000 0.958 164 R CA -0.640 55.407 56.100 -0.087 0.000 0.846 164 R CB 1.059 31.372 30.300 0.021 0.000 1.147 164 R HN 0.618 nan 8.270 nan 0.000 0.447 165 F N -1.065 118.955 119.950 0.117 0.000 2.713 165 F HA 0.677 5.201 4.527 -0.005 0.000 0.311 165 F C -0.007 175.848 175.800 0.092 0.000 1.141 165 F CA -1.208 56.859 58.000 0.112 0.000 0.939 165 F CB 0.985 40.038 39.000 0.089 0.000 1.325 165 F HN 0.411 nan 8.300 nan 0.000 0.453 166 A N 0.320 123.326 122.820 0.310 0.000 1.919 166 A HA 0.379 4.696 4.320 -0.005 0.000 0.211 166 A C 0.091 177.787 177.584 0.188 0.000 1.310 166 A CA 0.419 52.566 52.037 0.184 0.000 0.651 166 A CB -0.182 18.882 19.000 0.107 0.000 0.996 166 A HN 0.670 nan 8.150 nan 0.000 0.479 167 N N 0.001 118.815 118.700 0.190 0.000 2.480 167 N HA 0.464 5.201 4.740 -0.005 0.000 0.289 167 N C -1.710 173.954 175.510 0.258 0.000 1.073 167 N CA -0.100 53.070 53.050 0.199 0.000 0.885 167 N CB 2.371 40.941 38.487 0.138 0.000 1.421 167 N HN 0.043 nan 8.380 nan 0.000 0.503 168 V N 3.008 123.072 119.914 0.250 0.000 2.459 168 V HA 0.597 4.714 4.120 -0.005 0.000 0.295 168 V C 0.099 176.347 176.094 0.257 0.000 1.029 168 V CA -0.821 61.609 62.300 0.217 0.000 0.874 168 V CB 1.152 33.062 31.823 0.145 0.000 0.985 168 V HN 0.544 nan 8.190 nan 0.000 0.438 169 I N 1.443 122.108 120.570 0.157 0.000 2.934 169 I HA 1.127 5.294 4.170 -0.005 0.000 0.306 169 I C 0.170 176.282 176.117 -0.009 0.000 1.110 169 I CA -0.705 60.593 61.300 -0.004 0.000 1.019 169 I CB 1.886 39.801 38.000 -0.141 0.000 1.227 169 I HN 0.951 nan 8.210 nan 0.000 0.434 170 G N 1.810 110.540 108.800 -0.117 0.000 2.368 170 G HA2 0.215 4.171 3.960 -0.005 0.000 0.302 170 G HA3 0.215 4.171 3.960 -0.005 0.000 0.302 170 G C -1.399 173.464 174.900 -0.061 0.000 1.329 170 G CA -1.110 43.931 45.100 -0.099 0.000 0.935 170 G HN 0.888 nan 8.290 nan 0.000 0.590 171 R N 0.299 120.825 120.500 0.043 0.000 2.583 171 R HA 0.357 4.694 4.340 -0.005 0.000 0.274 171 R C 1.323 177.673 176.300 0.083 0.000 0.998 171 R CA 1.424 57.556 56.100 0.052 0.000 1.081 171 R CB -0.058 30.295 30.300 0.088 0.000 0.940 171 R HN 0.800 nan 8.270 nan 0.000 0.413 172 R N -0.016 120.399 120.500 -0.141 0.000 3.489 172 R HA -0.154 4.183 4.340 -0.005 0.000 0.489 172 R C -0.497 175.645 176.300 -0.262 0.000 0.770 172 R CA 1.259 57.178 56.100 -0.303 0.000 1.404 172 R CB -1.865 28.159 30.300 -0.460 0.000 2.091 172 R HN 0.803 nan 8.270 nan 0.000 0.456 173 S N -0.484 114.858 115.700 -0.598 0.000 2.525 173 S HA 0.533 4.999 4.470 -0.005 0.000 0.290 173 S C 0.130 174.527 174.600 -0.339 0.000 1.152 173 S CA -0.016 57.712 58.200 -0.786 0.000 1.072 173 S CB 2.427 64.615 63.200 -1.687 0.000 1.027 173 S HN 0.168 nan 8.310 nan 0.000 0.500 174 T N 2.861 117.336 114.554 -0.132 0.000 3.428 174 T HA 0.424 4.771 4.350 -0.005 0.000 0.301 174 T C -1.074 173.440 174.700 -0.311 0.000 1.323 174 T CA -0.503 61.456 62.100 -0.235 0.000 1.647 174 T CB -0.793 67.894 68.868 -0.303 0.000 0.871 174 T HN 1.051 nan 8.240 nan 0.000 0.627 175 H N -0.509 118.318 119.070 -0.406 0.000 2.894 175 H HA 0.598 5.151 4.556 -0.005 0.000 0.282 175 H C 0.076 175.380 175.328 -0.040 0.000 1.448 175 H CA -0.283 55.617 56.048 -0.246 0.000 1.158 175 H CB 0.808 30.444 29.762 -0.211 0.000 1.818 175 H HN 0.958 nan 8.280 nan 0.000 0.493 176 G N -0.776 108.033 108.800 0.014 0.000 2.549 176 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.404 176 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.404 176 G C 0.676 175.530 174.900 -0.076 0.000 1.292 176 G CA 0.376 45.430 45.100 -0.076 0.000 0.935 176 G HN 0.934 nan 8.290 nan 0.000 0.512 177 V N 0.294 120.123 119.914 -0.141 0.000 2.252 177 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 177 V C 3.010 178.842 176.094 -0.437 0.000 1.056 177 V CA 2.880 64.958 62.300 -0.369 0.000 1.022 177 V CB -0.944 30.713 31.823 -0.276 0.000 0.641 177 V HN 0.609 nan 8.190 nan 0.000 0.445 178 I N -0.863 119.585 120.570 -0.204 0.000 2.163 178 I HA -0.273 3.894 4.170 -0.005 0.000 0.243 178 I C 2.347 178.461 176.117 -0.006 0.000 1.085 178 I CA 1.908 63.164 61.300 -0.073 0.000 1.347 178 I CB -0.841 37.094 38.000 -0.107 0.000 1.044 178 I HN 0.385 nan 8.210 nan 0.000 0.408 179 Y N 1.822 122.047 120.300 -0.124 0.000 2.114 179 Y HA -0.294 4.253 4.550 -0.005 0.000 0.284 179 Y C 2.247 178.117 175.900 -0.051 0.000 1.143 179 Y CA 1.862 59.920 58.100 -0.070 0.000 1.135 179 Y CB -0.575 37.851 38.460 -0.057 0.000 0.980 179 Y HN 0.221 nan 8.280 nan 0.000 0.499 180 D N -0.256 120.023 120.400 -0.201 0.000 2.149 180 D HA -0.189 4.447 4.640 -0.005 0.000 0.198 180 D C 2.059 178.271 176.300 -0.147 0.000 0.990 180 D CA 1.374 55.213 54.000 -0.269 0.000 0.839 180 D CB -0.560 40.108 40.800 -0.219 0.000 0.948 180 D HN 0.314 nan 8.370 nan 0.000 0.460 181 F N 0.807 120.658 119.950 -0.166 0.000 2.113 181 F HA -0.074 4.450 4.527 -0.005 0.000 0.297 181 F C 2.369 178.066 175.800 -0.171 0.000 1.103 181 F CA 0.059 57.960 58.000 -0.165 0.000 1.248 181 F CB -0.753 38.166 39.000 -0.135 0.000 0.999 181 F HN -0.072 nan 8.300 nan 0.000 0.475 182 I N -0.522 120.069 120.570 0.035 0.000 2.163 182 I HA -0.320 3.847 4.170 -0.005 0.000 0.243 182 I C 2.357 178.407 176.117 -0.112 0.000 1.085 182 I CA 1.507 62.783 61.300 -0.040 0.000 1.347 182 I CB -1.164 36.815 38.000 -0.035 0.000 1.044 182 I HN 0.147 nan 8.210 nan 0.000 0.408 183 M N 0.397 119.847 119.600 -0.249 0.000 2.279 183 M HA -0.168 4.309 4.480 -0.005 0.000 0.264 183 M C 2.058 178.273 176.300 -0.142 0.000 1.062 183 M CA 1.641 56.789 55.300 -0.254 0.000 1.099 183 M CB -0.466 31.853 32.600 -0.469 0.000 1.394 183 M HN 0.089 nan 8.290 nan 0.000 0.426 184 K N -0.774 119.563 120.400 -0.105 0.000 2.044 184 K HA 0.027 4.344 4.320 -0.005 0.000 0.204 184 K C 1.697 178.257 176.600 -0.066 0.000 1.049 184 K CA 1.024 57.270 56.287 -0.069 0.000 0.945 184 K CB -0.194 32.283 32.500 -0.038 0.000 0.724 184 K HN 0.281 nan 8.250 nan 0.000 0.440 185 L N 0.836 122.019 121.223 -0.066 0.000 2.456 185 L HA -0.111 4.226 4.340 -0.005 0.000 0.224 185 L C 2.102 178.945 176.870 -0.045 0.000 1.148 185 L CA 0.661 55.464 54.840 -0.061 0.000 0.825 185 L CB -0.095 41.927 42.059 -0.062 0.000 0.937 185 L HN 0.028 nan 8.230 nan 0.000 0.450 186 K N 0.135 120.506 120.400 -0.048 0.000 2.186 186 K HA -0.034 4.283 4.320 -0.005 0.000 0.202 186 K C 2.180 178.760 176.600 -0.034 0.000 1.052 186 K CA 0.844 57.109 56.287 -0.037 0.000 0.965 186 K CB 0.034 32.510 32.500 -0.041 0.000 0.746 186 K HN 0.005 nan 8.250 nan 0.000 0.457 187 R N 0.010 120.485 120.500 -0.042 0.000 2.073 187 R HA 0.030 4.367 4.340 -0.005 0.000 0.229 187 R C -0.163 176.119 176.300 -0.031 0.000 1.120 187 R CA 0.966 57.045 56.100 -0.035 0.000 0.967 187 R CB 0.213 30.488 30.300 -0.042 0.000 0.862 187 R HN 0.047 nan 8.270 nan 0.000 0.436 188 N N -0.770 117.908 118.700 -0.036 0.000 2.629 188 N HA 0.103 4.840 4.740 -0.005 0.000 0.277 188 N C -2.492 172.997 175.510 -0.035 0.000 1.188 188 N CA -1.303 51.728 53.050 -0.032 0.000 0.835 188 N CB 2.066 40.533 38.487 -0.033 0.000 1.420 188 N HN -0.091 nan 8.380 nan 0.000 0.542 189 P HA 0.064 nan 4.420 nan 0.000 0.242 189 P C 0.096 177.386 177.300 -0.017 0.000 1.197 189 P CA 0.794 63.880 63.100 -0.024 0.000 0.765 189 P CB 0.519 32.209 31.700 -0.017 0.000 0.936 190 E N -0.433 119.758 120.200 -0.016 0.000 2.498 190 E HA 0.148 4.495 4.350 -0.005 0.000 0.203 190 E C 0.144 176.743 176.600 -0.003 0.000 1.013 190 E CA -0.012 56.384 56.400 -0.006 0.000 0.927 190 E CB 0.636 30.333 29.700 -0.006 0.000 1.012 190 E HN 0.275 nan 8.360 nan 0.000 0.482 191 E N 1.039 121.225 120.200 -0.023 0.000 2.347 191 E HA 0.279 4.626 4.350 -0.005 0.000 0.285 191 E C -2.067 174.469 176.600 -0.107 0.000 0.925 191 E CA -0.624 55.754 56.400 -0.037 0.000 0.779 191 E CB 1.474 31.154 29.700 -0.033 0.000 1.233 191 E HN -0.071 nan 8.360 nan 0.000 0.414 192 L N 3.698 124.801 121.223 -0.200 0.000 2.349 192 L HA 0.452 4.789 4.340 -0.005 0.000 0.278 192 L C -0.764 175.840 176.870 -0.444 0.000 0.996 192 L CA -0.270 54.338 54.840 -0.387 0.000 0.825 192 L CB 1.627 43.257 42.059 -0.714 0.000 1.243 192 L HN 0.611 nan 8.230 nan 0.000 0.412 193 E N 4.132 124.170 120.200 -0.271 0.000 2.259 193 E HA 0.425 4.772 4.350 -0.005 0.000 0.281 193 E C -1.273 175.215 176.600 -0.186 0.000 1.027 193 E CA -0.476 55.795 56.400 -0.215 0.000 0.838 193 E CB 0.872 30.516 29.700 -0.094 0.000 1.066 193 E HN 0.568 nan 8.360 nan 0.000 0.401 194 I N 4.964 125.385 120.570 -0.249 0.000 2.410 194 I HA 0.159 4.326 4.170 -0.005 0.000 0.286 194 I C -0.905 175.233 176.117 0.036 0.000 1.009 194 I CA -0.555 60.688 61.300 -0.095 0.000 1.111 194 I CB 1.387 39.217 38.000 -0.283 0.000 1.262 194 I HN 0.487 nan 8.210 nan 0.000 0.443 195 L N 6.220 127.493 121.223 0.083 0.000 2.410 195 L HA 0.660 4.997 4.340 -0.005 0.000 0.273 195 L C 1.002 177.952 176.870 0.134 0.000 1.152 195 L CA 0.795 55.687 54.840 0.087 0.000 0.855 195 L CB -0.167 41.923 42.059 0.052 0.000 1.129 195 L HN 0.880 nan 8.230 nan 0.000 0.463 196 G N 3.213 112.098 108.800 0.142 0.000 2.660 196 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.215 196 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.215 196 G C 0.217 175.259 174.900 0.238 0.000 1.345 196 G CA 0.024 45.212 45.100 0.147 0.000 0.877 196 G HN 0.902 nan 8.290 nan 0.000 0.549 197 N N 1.125 119.923 118.700 0.163 0.000 2.251 197 N HA 0.358 5.095 4.740 -0.005 0.000 0.217 197 N C 1.683 177.264 175.510 0.118 0.000 1.124 197 N CA 1.138 54.229 53.050 0.069 0.000 0.843 197 N CB 0.380 38.816 38.487 -0.084 0.000 1.024 197 N HN 2.495 nan 8.380 nan 0.000 0.501 198 G N 0.913 109.899 108.800 0.309 0.000 2.220 198 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.269 198 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.269 198 G C 0.740 175.750 174.900 0.183 0.000 0.977 198 G CA 0.446 45.742 45.100 0.328 0.000 0.634 198 G HN 0.411 nan 8.290 nan 0.000 0.539 199 E N 0.385 120.646 120.200 0.102 0.000 2.511 199 E HA 0.016 4.363 4.350 -0.005 0.000 0.196 199 E C 1.393 178.032 176.600 0.064 0.000 1.066 199 E CA 0.226 56.665 56.400 0.065 0.000 0.871 199 E CB 0.062 29.777 29.700 0.024 0.000 0.863 199 E HN 0.807 nan 8.360 nan 0.000 0.520 200 Q N 1.359 121.206 119.800 0.079 0.000 2.361 200 Q HA -0.006 4.331 4.340 -0.005 0.000 0.276 200 Q C -0.222 175.812 176.000 0.056 0.000 1.022 200 Q CA 0.218 56.056 55.803 0.059 0.000 0.898 200 Q CB 0.574 29.350 28.738 0.063 0.000 1.246 200 Q HN -0.025 nan 8.270 nan 0.000 0.410 201 N N 2.785 121.502 118.700 0.029 0.000 2.492 201 N HA 0.397 5.133 4.740 -0.005 0.000 0.289 201 N C -0.982 174.513 175.510 -0.024 0.000 1.133 201 N CA -0.317 52.742 53.050 0.015 0.000 0.961 201 N CB 1.252 39.742 38.487 0.006 0.000 1.186 201 N HN 0.435 nan 8.380 nan 0.000 0.493 202 K N 0.054 120.421 120.400 -0.055 0.000 2.512 202 K HA 0.436 4.753 4.320 -0.005 0.000 0.263 202 K C -1.111 175.340 176.600 -0.247 0.000 0.966 202 K CA -0.620 55.546 56.287 -0.202 0.000 0.851 202 K CB 2.055 34.395 32.500 -0.266 0.000 1.395 202 K HN 0.419 nan 8.250 nan 0.000 0.440 203 S N 0.904 116.363 115.700 -0.402 0.000 2.547 203 S HA 0.743 5.210 4.470 -0.005 0.000 0.281 203 S C -1.784 172.590 174.600 -0.377 0.000 1.118 203 S CA -0.551 57.504 58.200 -0.241 0.000 0.947 203 S CB 0.452 63.602 63.200 -0.085 0.000 1.053 203 S HN 0.404 nan 8.310 nan 0.000 0.482 204 Y N 3.071 123.416 120.300 0.075 0.000 2.512 204 Y HA 0.601 5.147 4.550 -0.006 0.000 0.348 204 Y C 0.157 176.122 175.900 0.108 0.000 0.990 204 Y CA -1.127 57.023 58.100 0.083 0.000 1.033 204 Y CB 1.524 40.027 38.460 0.072 0.000 1.259 204 Y HN 0.697 nan 8.280 nan 0.000 0.461 205 I N 0.051 120.788 120.570 0.278 0.000 2.404 205 I HA 0.512 4.679 4.170 -0.005 0.000 0.293 205 I C -1.279 174.963 176.117 0.208 0.000 0.992 205 I CA -1.039 60.390 61.300 0.216 0.000 1.149 205 I CB 1.473 39.550 38.000 0.129 0.000 1.315 205 I HN 0.551 nan 8.210 nan 0.000 0.446 206 Y N 5.497 125.857 120.300 0.101 0.000 2.397 206 Y HA 0.157 4.705 4.550 -0.003 0.000 0.335 206 Y C 1.054 176.945 175.900 -0.014 0.000 1.213 206 Y CA -0.157 57.963 58.100 0.033 0.000 1.391 206 Y CB 1.199 39.664 38.460 0.008 0.000 1.293 206 Y HN 0.782 nan 8.280 nan 0.000 0.557 207 I N 3.015 123.130 120.570 -0.758 0.000 2.194 207 I HA -0.309 3.858 4.170 -0.005 0.000 0.246 207 I C 2.337 178.143 176.117 -0.519 0.000 1.093 207 I CA 2.465 63.335 61.300 -0.717 0.000 1.355 207 I CB -0.727 36.679 38.000 -0.989 0.000 1.046 207 I HN 0.786 nan 8.210 nan 0.000 0.413 208 S N -0.426 115.041 115.700 -0.388 0.000 2.382 208 S HA -0.219 4.248 4.470 -0.005 0.000 0.228 208 S C 1.881 176.534 174.600 0.088 0.000 1.027 208 S CA 1.510 59.702 58.200 -0.013 0.000 0.991 208 S CB -0.773 62.600 63.200 0.289 0.000 0.823 208 S HN 0.536 nan 8.310 nan 0.000 0.469 209 D N 0.698 121.217 120.400 0.199 0.000 2.149 209 D HA -0.028 4.609 4.640 -0.005 0.000 0.201 209 D C 2.179 178.529 176.300 0.082 0.000 0.972 209 D CA 1.000 55.171 54.000 0.285 0.000 0.835 209 D CB -0.713 40.324 40.800 0.396 0.000 0.966 209 D HN 0.531 nan 8.370 nan 0.000 0.476 210 C N 0.391 119.614 119.300 -0.130 0.000 2.432 210 C HA -0.117 4.340 4.460 -0.005 0.000 0.277 210 C C 2.817 177.579 174.990 -0.381 0.000 1.249 210 C CA 0.628 59.418 59.018 -0.379 0.000 1.725 210 C CB -0.913 26.505 27.740 -0.537 0.000 2.028 210 C HN 0.101 nan 8.230 nan 0.000 0.477 211 V N 1.350 121.098 119.914 -0.278 0.000 2.295 211 V HA -0.177 3.940 4.120 -0.005 0.000 0.246 211 V C 2.274 178.280 176.094 -0.146 0.000 1.049 211 V CA 2.574 64.754 62.300 -0.200 0.000 1.024 211 V CB -0.822 30.908 31.823 -0.155 0.000 0.648 211 V HN 0.501 nan 8.190 nan 0.000 0.447 212 D N 0.397 120.757 120.400 -0.067 0.000 2.117 212 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 212 D C 2.208 178.403 176.300 -0.174 0.000 0.987 212 D CA 1.647 55.661 54.000 0.025 0.000 0.829 212 D CB -0.401 40.538 40.800 0.232 0.000 0.961 212 D HN 0.438 nan 8.370 nan 0.000 0.460 213 A N 0.473 122.960 122.820 -0.555 0.000 1.877 213 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 213 A C 2.259 179.398 177.584 -0.743 0.000 1.186 213 A CA 1.393 52.678 52.037 -1.253 0.000 0.620 213 A CB -0.578 17.435 19.000 -1.645 0.000 0.822 213 A HN 0.149 nan 8.150 nan 0.000 0.443 214 M N -0.632 118.522 119.600 -0.745 0.000 2.108 214 M HA -0.126 4.351 4.480 -0.005 0.000 0.261 214 M C 2.101 178.225 176.300 -0.293 0.000 1.066 214 M CA 1.364 56.085 55.300 -0.964 0.000 1.107 214 M CB -0.489 31.700 32.600 -0.685 0.000 1.356 214 M HN 0.381 nan 8.290 nan 0.000 0.406 215 L N -1.425 119.757 121.223 -0.068 0.000 2.056 215 L HA -0.194 4.143 4.340 -0.005 0.000 0.207 215 L C 2.436 179.305 176.870 -0.002 0.000 1.078 215 L CA 1.192 56.072 54.840 0.068 0.000 0.749 215 L CB -0.595 41.507 42.059 0.071 0.000 0.901 215 L HN 0.193 nan 8.230 nan 0.000 0.433 216 F N 0.872 120.721 119.950 -0.167 0.000 2.113 216 F HA -0.112 4.413 4.527 -0.004 0.000 0.297 216 F C 2.306 178.016 175.800 -0.150 0.000 1.103 216 F CA 1.521 59.441 58.000 -0.133 0.000 1.248 216 F CB -0.505 38.401 39.000 -0.158 0.000 0.999 216 F HN -0.007 nan 8.300 nan 0.000 0.475 217 G N 0.324 109.102 108.800 -0.036 0.000 2.501 217 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.220 217 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.220 217 G C 1.634 176.594 174.900 0.100 0.000 1.114 217 G CA 0.833 45.861 45.100 -0.119 0.000 0.757 217 G HN 0.428 nan 8.290 nan 0.000 0.559 218 L N 0.530 121.667 121.223 -0.144 0.000 2.447 218 L HA -0.097 4.240 4.340 -0.005 0.000 0.225 218 L C 2.953 179.739 176.870 -0.140 0.000 1.148 218 L CA 1.206 55.734 54.840 -0.520 0.000 0.808 218 L CB -0.282 41.433 42.059 -0.573 0.000 0.928 218 L HN 0.391 nan 8.230 nan 0.000 0.448 219 R N 0.610 121.069 120.500 -0.068 0.000 2.276 219 R HA 0.070 4.407 4.340 -0.005 0.000 0.203 219 R C 1.145 177.558 176.300 0.188 0.000 1.017 219 R CA 0.514 56.608 56.100 -0.011 0.000 1.010 219 R CB -0.732 29.459 30.300 -0.182 0.000 0.900 219 R HN 0.151 nan 8.270 nan 0.000 0.469 220 G N 1.222 110.254 108.800 0.387 0.000 2.340 220 G HA2 -0.026 3.931 3.960 -0.005 0.000 0.245 220 G HA3 -0.026 3.931 3.960 -0.005 0.000 0.245 220 G C -0.825 174.321 174.900 0.409 0.000 1.294 220 G CA -0.229 45.151 45.100 0.468 0.000 0.896 220 G HN 0.218 nan 8.290 nan 0.000 0.522 221 D N 0.592 121.114 120.400 0.204 0.000 2.593 221 D HA 0.118 4.755 4.640 -0.005 0.000 0.241 221 D C 0.611 176.907 176.300 -0.006 0.000 1.257 221 D CA -0.255 53.820 54.000 0.124 0.000 0.828 221 D CB 0.205 41.074 40.800 0.114 0.000 1.049 221 D HN 0.365 nan 8.370 nan 0.000 0.490 222 E N -0.016 120.137 120.200 -0.079 0.000 2.342 222 E HA 0.145 4.492 4.350 -0.005 0.000 0.257 222 E C 1.078 177.528 176.600 -0.249 0.000 1.150 222 E CA -0.377 55.942 56.400 -0.136 0.000 0.926 222 E CB 1.067 30.677 29.700 -0.151 0.000 1.074 222 E HN 0.107 nan 8.360 nan 0.000 0.449 223 R N 0.454 120.810 120.500 -0.240 0.000 2.148 223 R HA -0.076 4.261 4.340 -0.005 0.000 0.227 223 R C 0.564 176.602 176.300 -0.436 0.000 1.103 223 R CA 0.967 56.865 56.100 -0.336 0.000 0.983 223 R CB 0.144 30.228 30.300 -0.361 0.000 0.874 223 R HN 0.313 nan 8.270 nan 0.000 0.451 224 V N -0.245 119.452 119.914 -0.362 0.000 2.482 224 V HA 0.495 4.612 4.120 -0.005 0.000 0.295 224 V C -1.709 174.163 176.094 -0.370 0.000 1.026 224 V CA -1.249 60.833 62.300 -0.364 0.000 0.856 224 V CB 1.663 33.359 31.823 -0.212 0.000 1.001 224 V HN 0.088 nan 8.190 nan 0.000 0.424 225 N N 5.749 124.159 118.700 -0.482 0.000 2.443 225 N HA 0.726 5.463 4.740 -0.005 0.000 0.269 225 N C -0.929 174.259 175.510 -0.537 0.000 0.985 225 N CA -0.590 52.155 53.050 -0.508 0.000 0.921 225 N CB 1.931 40.188 38.487 -0.384 0.000 1.195 225 N HN 0.658 nan 8.380 nan 0.000 0.492 226 I N 2.540 122.753 120.570 -0.595 0.000 2.354 226 I HA 0.481 4.648 4.170 -0.005 0.000 0.292 226 I C -0.715 175.087 176.117 -0.525 0.000 0.989 226 I CA -0.547 60.502 61.300 -0.418 0.000 1.188 226 I CB 0.038 37.911 38.000 -0.211 0.000 1.342 226 I HN 0.376 nan 8.210 nan 0.000 0.457 227 F N 3.700 123.594 119.950 -0.095 0.000 2.578 227 F HA 0.423 4.947 4.527 -0.005 0.000 0.311 227 F C 0.346 176.245 175.800 0.165 0.000 1.094 227 F CA -0.841 57.185 58.000 0.044 0.000 0.923 227 F CB 1.510 40.547 39.000 0.061 0.000 1.230 227 F HN 0.319 nan 8.300 nan 0.000 0.450 228 N N 2.622 121.573 118.700 0.419 0.000 2.498 228 N HA 0.584 5.321 4.740 -0.005 0.000 0.287 228 N C -0.851 174.876 175.510 0.362 0.000 1.097 228 N CA -0.208 53.062 53.050 0.366 0.000 0.973 228 N CB 1.438 40.102 38.487 0.294 0.000 1.153 228 N HN 0.466 nan 8.380 nan 0.000 0.472 229 I N 0.236 121.031 120.570 0.375 0.000 2.569 229 I HA 0.704 4.871 4.170 -0.005 0.000 0.296 229 I C 0.675 176.956 176.117 0.274 0.000 1.028 229 I CA -0.640 60.807 61.300 0.245 0.000 1.082 229 I CB 2.157 40.211 38.000 0.090 0.000 1.264 229 I HN 0.512 nan 8.210 nan 0.000 0.429 230 G N 2.549 111.513 108.800 0.272 0.000 2.441 230 G HA2 0.441 4.397 3.960 -0.005 0.000 0.294 230 G HA3 0.441 4.397 3.960 -0.005 0.000 0.294 230 G C -1.383 173.659 174.900 0.238 0.000 1.393 230 G CA -0.485 44.755 45.100 0.232 0.000 0.796 230 G HN 0.640 nan 8.290 nan 0.000 0.494 231 S N -0.868 114.933 115.700 0.169 0.000 2.713 231 S HA 0.518 4.985 4.470 -0.005 0.000 0.283 231 S C 0.486 175.136 174.600 0.084 0.000 1.161 231 S CA -0.462 57.818 58.200 0.132 0.000 0.999 231 S CB 2.056 65.335 63.200 0.132 0.000 1.039 231 S HN 0.557 nan 8.310 nan 0.000 0.548 232 E N 0.930 121.156 120.200 0.042 0.000 2.427 232 E HA 0.042 4.389 4.350 -0.005 0.000 0.196 232 E C -0.186 176.428 176.600 0.023 0.000 1.028 232 E CA 0.693 57.104 56.400 0.017 0.000 0.864 232 E CB -0.210 29.477 29.700 -0.021 0.000 0.813 232 E HN 0.838 nan 8.360 nan 0.000 0.514 233 D N -1.166 119.256 120.400 0.037 0.000 2.812 233 D HA 0.295 4.932 4.640 -0.005 0.000 0.318 233 D C -0.483 175.839 176.300 0.036 0.000 1.234 233 D CA -0.760 53.260 54.000 0.032 0.000 0.989 233 D CB 0.589 41.408 40.800 0.031 0.000 1.442 233 D HN -0.252 nan 8.370 nan 0.000 0.537 234 Q N -0.974 118.845 119.800 0.031 0.000 2.495 234 Q HA 0.827 5.163 4.340 -0.005 0.000 0.283 234 Q C -1.354 174.678 176.000 0.052 0.000 1.097 234 Q CA -1.004 54.814 55.803 0.025 0.000 0.836 234 Q CB 2.258 31.002 28.738 0.010 0.000 1.426 234 Q HN 0.599 nan 8.270 nan 0.000 0.459 235 I N 0.028 120.634 120.570 0.060 0.000 2.743 235 I HA 0.373 4.540 4.170 -0.005 0.000 0.292 235 I C -1.569 174.610 176.117 0.103 0.000 1.343 235 I CA -0.585 60.775 61.300 0.100 0.000 1.038 235 I CB 1.595 39.692 38.000 0.163 0.000 1.311 235 I HN 0.486 nan 8.210 nan 0.000 0.426 236 K N 4.775 125.240 120.400 0.109 0.000 2.185 236 K HA 0.285 4.602 4.320 -0.005 0.000 0.271 236 K C 0.778 177.481 176.600 0.173 0.000 1.013 236 K CA -0.581 55.778 56.287 0.120 0.000 0.943 236 K CB 1.877 34.442 32.500 0.108 0.000 0.998 236 K HN 0.471 nan 8.250 nan 0.000 0.468 237 V N 2.288 122.313 119.914 0.185 0.000 2.392 237 V HA -0.258 3.859 4.120 -0.005 0.000 0.249 237 V C 2.333 178.611 176.094 0.307 0.000 1.059 237 V CA 1.646 64.099 62.300 0.255 0.000 1.051 237 V CB -0.434 31.528 31.823 0.231 0.000 0.658 237 V HN 0.713 nan 8.190 nan 0.000 0.455 238 K N 0.449 121.015 120.400 0.277 0.000 2.063 238 K HA -0.205 4.112 4.320 -0.005 0.000 0.208 238 K C 2.285 179.045 176.600 0.267 0.000 1.048 238 K CA 1.676 58.154 56.287 0.319 0.000 0.928 238 K CB -0.323 32.361 32.500 0.306 0.000 0.713 238 K HN 0.319 nan 8.250 nan 0.000 0.442 239 R N 0.887 121.509 120.500 0.204 0.000 2.115 239 R HA 0.040 4.377 4.340 -0.005 0.000 0.226 239 R C 2.139 178.540 176.300 0.168 0.000 1.100 239 R CA 0.823 57.019 56.100 0.160 0.000 0.980 239 R CB -0.429 29.947 30.300 0.126 0.000 0.875 239 R HN 0.129 nan 8.270 nan 0.000 0.445 240 I N 0.668 121.369 120.570 0.218 0.000 2.179 240 I HA -0.192 3.975 4.170 -0.005 0.000 0.242 240 I C 2.207 178.456 176.117 0.220 0.000 1.088 240 I CA 1.629 63.076 61.300 0.245 0.000 1.357 240 I CB -1.574 36.635 38.000 0.349 0.000 1.051 240 I HN 0.252 nan 8.210 nan 0.000 0.409 241 A N 0.631 123.538 122.820 0.144 0.000 1.883 241 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 241 A C 2.270 179.851 177.584 -0.004 0.000 1.186 241 A CA 1.813 53.653 52.037 -0.328 0.000 0.624 241 A CB -0.697 17.860 19.000 -0.737 0.000 0.822 241 A HN 0.495 nan 8.150 nan 0.000 0.444 242 E N -0.360 119.945 120.200 0.176 0.000 2.051 242 E HA -0.160 4.186 4.350 -0.005 0.000 0.192 242 E C 1.903 178.546 176.600 0.071 0.000 0.991 242 E CA 1.321 57.809 56.400 0.147 0.000 0.799 242 E CB -0.314 29.444 29.700 0.096 0.000 0.748 242 E HN 0.701 nan 8.360 nan 0.000 0.449 243 I N 0.671 121.281 120.570 0.067 0.000 2.286 243 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 243 I C 2.323 178.458 176.117 0.030 0.000 1.115 243 I CA 0.740 62.065 61.300 0.042 0.000 1.392 243 I CB -0.202 37.824 38.000 0.043 0.000 1.065 243 I HN 0.011 nan 8.210 nan 0.000 0.418 244 V N 0.241 120.178 119.914 0.038 0.000 2.343 244 V HA -0.324 3.793 4.120 -0.005 0.000 0.247 244 V C 2.563 178.659 176.094 0.003 0.000 1.051 244 V CA 1.894 64.209 62.300 0.025 0.000 1.036 244 V CB -0.551 31.297 31.823 0.042 0.000 0.654 244 V HN 0.571 nan 8.190 nan 0.000 0.451 245 C N -0.505 118.798 119.300 0.005 0.000 2.446 245 C HA -0.126 4.331 4.460 -0.005 0.000 0.277 245 C C 2.655 177.650 174.990 0.009 0.000 1.275 245 C CA 0.809 59.836 59.018 0.014 0.000 1.727 245 C CB -0.891 26.888 27.740 0.065 0.000 2.010 245 C HN 0.618 nan 8.230 nan 0.000 0.486 246 E N 0.637 120.843 120.200 0.011 0.000 2.038 246 E HA -0.202 4.145 4.350 -0.005 0.000 0.195 246 E C 2.208 178.806 176.600 -0.002 0.000 1.000 246 E CA 1.184 57.585 56.400 0.001 0.000 0.803 246 E CB -0.130 29.572 29.700 0.002 0.000 0.750 246 E HN 0.558 nan 8.360 nan 0.000 0.448 247 E N 0.380 120.579 120.200 -0.002 0.000 2.153 247 E HA -0.136 4.211 4.350 -0.005 0.000 0.194 247 E C 2.022 178.619 176.600 -0.005 0.000 0.988 247 E CA 0.731 57.128 56.400 -0.006 0.000 0.811 247 E CB -0.046 29.649 29.700 -0.007 0.000 0.746 247 E HN 0.348 nan 8.360 nan 0.000 0.466 248 L N -0.150 121.071 121.223 -0.003 0.000 2.599 248 L HA 0.137 4.474 4.340 -0.005 0.000 0.230 248 L C 0.978 177.845 176.870 -0.005 0.000 1.141 248 L CA 0.393 55.230 54.840 -0.004 0.000 0.877 248 L CB -0.603 41.452 42.059 -0.007 0.000 1.009 248 L HN 0.139 nan 8.230 nan 0.000 0.447 249 G N 1.603 110.400 108.800 -0.005 0.000 2.314 249 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.292 249 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.292 249 G C -0.190 174.706 174.900 -0.007 0.000 1.059 249 G CA 0.191 45.287 45.100 -0.007 0.000 0.982 249 G HN 0.293 nan 8.290 nan 0.000 0.505 250 L N -1.052 120.168 121.223 -0.004 0.000 2.283 250 L HA 0.835 5.172 4.340 -0.005 0.000 0.259 250 L C 0.389 177.259 176.870 0.000 0.000 1.027 250 L CA -1.099 53.740 54.840 -0.002 0.000 0.828 250 L CB 2.433 44.491 42.059 -0.001 0.000 1.380 250 L HN 0.044 nan 8.230 nan 0.000 0.425 251 S N 1.045 116.745 115.700 0.000 0.000 2.486 251 S HA 0.287 4.754 4.470 -0.005 0.000 0.144 251 S C -2.325 172.278 174.600 0.006 0.000 1.542 251 S CA -0.676 57.516 58.200 -0.012 0.000 1.262 251 S CB 0.489 63.671 63.200 -0.031 0.000 1.462 251 S HN 0.439 nan 8.310 nan 0.000 0.381 252 P HA 0.371 nan 4.420 nan 0.000 0.276 252 P C -0.721 176.652 177.300 0.121 0.000 1.261 252 P CA -0.796 62.350 63.100 0.077 0.000 0.800 252 P CB 0.684 32.430 31.700 0.076 0.000 1.066 253 R N 0.114 120.673 120.500 0.099 0.000 2.308 253 R HA 0.447 4.783 4.340 -0.005 0.000 0.305 253 R C -0.715 175.722 176.300 0.229 0.000 1.053 253 R CA -0.548 55.617 56.100 0.109 0.000 0.957 253 R CB 0.050 30.381 30.300 0.053 0.000 1.022 253 R HN 0.163 nan 8.270 nan 0.000 0.461 254 F N 2.183 122.052 119.950 -0.134 0.000 2.411 254 F HA 0.327 4.851 4.527 -0.004 0.000 0.350 254 F C 0.808 176.417 175.800 -0.318 0.000 1.114 254 F CA -1.039 56.773 58.000 -0.313 0.000 1.135 254 F CB 1.205 39.970 39.000 -0.392 0.000 1.120 254 F HN 0.465 nan 8.300 nan 0.000 0.495 255 R N 4.645 124.984 120.500 -0.269 0.000 2.275 255 R HA 0.422 4.759 4.340 -0.005 0.000 0.326 255 R C -1.572 174.576 176.300 -0.253 0.000 0.973 255 R CA -0.448 55.564 56.100 -0.147 0.000 0.854 255 R CB 0.306 30.556 30.300 -0.083 0.000 1.156 255 R HN 0.380 nan 8.270 nan 0.000 0.487 256 F N 2.106 122.087 119.950 0.052 0.000 2.404 256 F HA 0.297 4.820 4.527 -0.006 0.000 0.345 256 F C 1.012 176.833 175.800 0.035 0.000 1.110 256 F CA -0.122 57.906 58.000 0.047 0.000 1.130 256 F CB 1.779 40.817 39.000 0.063 0.000 1.129 256 F HN 0.336 nan 8.300 nan 0.000 0.500 271 L N 2.739 123.945 121.223 -0.028 0.000 2.410 271 L HA 0.703 5.040 4.340 -0.005 0.000 0.273 271 L C -0.254 176.597 176.870 -0.032 0.000 1.152 271 L CA -0.066 54.763 54.840 -0.018 0.000 0.855 271 L CB 0.675 42.719 42.059 -0.025 0.000 1.129 271 L HN 0.607 nan 8.230 nan 0.000 0.463 272 L N 3.767 124.999 121.223 0.016 0.000 2.344 272 L HA 0.331 4.668 4.340 -0.005 0.000 0.272 272 L C 0.570 177.460 176.870 0.033 0.000 1.035 272 L CA -0.433 54.414 54.840 0.011 0.000 0.807 272 L CB 1.675 43.803 42.059 0.115 0.000 1.237 272 L HN 0.626 nan 8.230 nan 0.000 0.442 273 S N 1.890 117.597 115.700 0.012 0.000 2.537 273 S HA 0.405 4.872 4.470 -0.005 0.000 0.275 273 S C 0.529 175.202 174.600 0.122 0.000 1.272 273 S CA -0.698 57.531 58.200 0.049 0.000 1.050 273 S CB 0.537 63.750 63.200 0.021 0.000 0.961 273 S HN 0.557 nan 8.310 nan 0.000 0.496 274 I N 1.436 122.094 120.570 0.147 0.000 3.974 274 I HA 0.430 4.597 4.170 -0.005 0.000 0.334 274 I C 1.181 177.421 176.117 0.206 0.000 1.437 274 I CA -0.341 61.091 61.300 0.219 0.000 1.113 274 I CB 0.110 38.279 38.000 0.282 0.000 1.063 274 I HN 0.409 nan 8.210 nan 0.000 0.400 275 E N 2.550 122.840 120.200 0.150 0.000 2.130 275 E HA -0.247 4.100 4.350 -0.005 0.000 0.196 275 E C 1.831 178.536 176.600 0.175 0.000 0.998 275 E CA 1.279 57.759 56.400 0.133 0.000 0.806 275 E CB -0.094 29.663 29.700 0.096 0.000 0.738 275 E HN 0.643 nan 8.360 nan 0.000 0.459 276 K N 0.628 121.159 120.400 0.218 0.000 2.009 276 K HA -0.106 4.211 4.320 -0.005 0.000 0.210 276 K C 2.329 179.141 176.600 0.352 0.000 1.049 276 K CA 0.977 57.435 56.287 0.284 0.000 0.929 276 K CB -0.183 32.513 32.500 0.326 0.000 0.714 276 K HN 0.074 nan 8.250 nan 0.000 0.440 277 L N 0.696 122.129 121.223 0.349 0.000 2.141 277 L HA -0.158 4.178 4.340 -0.005 0.000 0.209 277 L C 2.282 179.316 176.870 0.274 0.000 1.094 277 L CA 1.267 56.258 54.840 0.251 0.000 0.763 277 L CB -0.112 42.062 42.059 0.192 0.000 0.908 277 L HN 0.188 nan 8.230 nan 0.000 0.437 278 K N -0.218 120.325 120.400 0.238 0.000 2.155 278 K HA -0.147 4.170 4.320 -0.005 0.000 0.203 278 K C 2.061 178.734 176.600 0.122 0.000 1.052 278 K CA 0.983 57.351 56.287 0.134 0.000 0.948 278 K CB -0.016 32.531 32.500 0.079 0.000 0.728 278 K HN 0.345 nan 8.250 nan 0.000 0.448 279 R N 0.602 121.196 120.500 0.156 0.000 2.240 279 R HA -0.018 4.319 4.340 -0.005 0.000 0.203 279 R C 1.809 178.218 176.300 0.181 0.000 1.011 279 R CA 0.727 56.912 56.100 0.141 0.000 1.007 279 R CB -0.200 30.180 30.300 0.134 0.000 0.911 279 R HN 0.073 nan 8.270 nan 0.000 0.468 280 L N 0.388 121.759 121.223 0.246 0.000 2.341 280 L HA 0.262 4.599 4.340 -0.005 0.000 0.214 280 L C 1.087 178.207 176.870 0.417 0.000 1.115 280 L CA 1.911 56.942 54.840 0.319 0.000 0.820 280 L CB 0.328 42.612 42.059 0.376 0.000 0.944 280 L HN 0.550 nan 8.230 nan 0.000 0.452 281 G N -2.786 106.202 108.800 0.314 0.000 2.198 281 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.156 281 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.156 281 G C -0.331 174.451 174.900 -0.196 0.000 1.012 281 G CA -0.170 45.074 45.100 0.240 0.000 0.692 281 G HN 0.221 nan 8.290 nan 0.000 0.492 282 W N 1.847 122.782 121.300 -0.609 0.000 2.512 282 W HA 0.786 5.445 4.660 -0.003 0.000 0.335 282 W C -0.226 176.056 176.519 -0.395 0.000 1.088 282 W CA -0.663 56.137 57.345 -0.907 0.000 1.236 282 W CB 1.046 29.907 29.460 -0.997 0.000 1.307 282 W HN -0.040 nan 8.180 nan 0.000 0.567 283 K N 5.296 124.827 120.400 -1.449 0.000 2.525 283 K HA 0.311 4.628 4.320 -0.005 0.000 0.254 283 K C -2.647 172.947 176.600 -1.678 0.000 0.934 283 K CA -1.767 53.761 56.287 -1.265 0.000 0.802 283 K CB 2.296 34.423 32.500 -0.621 0.000 1.295 283 K HN 0.139 nan 8.250 nan 0.000 0.433 284 P HA 0.135 nan 4.420 nan 0.000 0.271 284 P C -0.017 176.987 177.300 -0.494 0.000 1.216 284 P CA -0.266 62.360 63.100 -0.789 0.000 0.776 284 P CB 0.822 32.323 31.700 -0.332 0.000 0.881 285 R N 1.992 122.248 120.500 -0.407 0.000 2.161 285 R HA 0.019 4.356 4.340 -0.005 0.000 0.213 285 R C -0.158 175.755 176.300 -0.645 0.000 1.055 285 R CA 0.894 56.649 56.100 -0.575 0.000 0.996 285 R CB 0.026 29.872 30.300 -0.758 0.000 0.901 285 R HN 0.476 nan 8.270 nan 0.000 0.456 286 Y N 0.852 121.115 120.300 -0.063 0.000 2.468 286 Y HA 0.246 4.792 4.550 -0.006 0.000 0.342 286 Y C -0.047 175.840 175.900 -0.021 0.000 1.021 286 Y CA -1.529 56.539 58.100 -0.053 0.000 1.079 286 Y CB 1.223 39.642 38.460 -0.069 0.000 1.226 286 Y HN 0.141 nan 8.280 nan 0.000 0.460 287 N N -1.001 117.782 118.700 0.139 0.000 2.476 287 N HA 0.240 4.977 4.740 -0.005 0.000 0.287 287 N C 0.484 176.071 175.510 0.127 0.000 1.262 287 N CA -0.496 52.612 53.050 0.096 0.000 0.980 287 N CB 0.397 38.916 38.487 0.054 0.000 1.163 287 N HN 0.484 nan 8.380 nan 0.000 0.592 288 S N -0.610 115.166 115.700 0.127 0.000 2.359 288 S HA -0.169 4.297 4.470 -0.005 0.000 0.224 288 S C 1.396 176.082 174.600 0.142 0.000 1.035 288 S CA 1.169 59.474 58.200 0.176 0.000 1.018 288 S CB -0.498 62.810 63.200 0.180 0.000 0.876 288 S HN 0.633 nan 8.310 nan 0.000 0.448 289 E N 0.652 120.910 120.200 0.097 0.000 2.085 289 E HA -0.190 4.157 4.350 -0.005 0.000 0.194 289 E C 2.149 178.759 176.600 0.015 0.000 0.994 289 E CA 1.201 57.638 56.400 0.061 0.000 0.801 289 E CB -0.090 29.639 29.700 0.049 0.000 0.743 289 E HN 0.582 nan 8.360 nan 0.000 0.453 290 E N 0.237 120.443 120.200 0.009 0.000 2.072 290 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 290 E C 2.035 178.519 176.600 -0.193 0.000 0.985 290 E CA 0.849 57.209 56.400 -0.066 0.000 0.801 290 E CB -0.112 29.603 29.700 0.025 0.000 0.750 290 E HN 0.217 nan 8.360 nan 0.000 0.452 291 A N 1.024 123.788 122.820 -0.094 0.000 1.908 291 A HA -0.167 4.149 4.320 -0.005 0.000 0.218 291 A C 2.516 180.062 177.584 -0.064 0.000 1.181 291 A CA 1.327 53.322 52.037 -0.070 0.000 0.627 291 A CB -0.717 18.383 19.000 0.166 0.000 0.818 291 A HN 0.124 nan 8.150 nan 0.000 0.445 292 V N -0.266 119.608 119.914 -0.067 0.000 2.307 292 V HA -0.233 3.884 4.120 -0.005 0.000 0.245 292 V C 2.638 178.678 176.094 -0.091 0.000 1.045 292 V CA 2.249 64.478 62.300 -0.119 0.000 1.024 292 V CB -0.774 31.006 31.823 -0.072 0.000 0.651 292 V HN 0.627 nan 8.190 nan 0.000 0.449 293 R N -0.526 119.924 120.500 -0.083 0.000 2.073 293 R HA -0.142 4.195 4.340 -0.005 0.000 0.234 293 R C 2.346 178.582 176.300 -0.107 0.000 1.134 293 R CA 1.839 57.892 56.100 -0.079 0.000 0.952 293 R CB -0.220 30.036 30.300 -0.073 0.000 0.850 293 R HN 0.423 nan 8.270 nan 0.000 0.433 294 M N -0.522 118.963 119.600 -0.191 0.000 2.175 294 M HA -0.086 4.391 4.480 -0.005 0.000 0.264 294 M C 2.391 178.662 176.300 -0.048 0.000 1.063 294 M CA 1.614 56.789 55.300 -0.209 0.000 1.119 294 M CB -0.126 32.142 32.600 -0.552 0.000 1.377 294 M HN 0.273 nan 8.290 nan 0.000 0.415 295 A N -0.170 122.650 122.820 -0.000 0.000 1.930 295 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 295 A C 2.226 179.797 177.584 -0.022 0.000 1.175 295 A CA 1.270 53.326 52.037 0.032 0.000 0.627 295 A CB -0.841 18.149 19.000 -0.015 0.000 0.815 295 A HN 0.285 nan 8.150 nan 0.000 0.443 296 V N 0.092 119.984 119.914 -0.037 0.000 2.295 296 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 296 V C 2.649 178.738 176.094 -0.009 0.000 1.049 296 V CA 2.210 64.498 62.300 -0.020 0.000 1.024 296 V CB -0.795 31.020 31.823 -0.014 0.000 0.648 296 V HN 0.518 nan 8.190 nan 0.000 0.447 297 R N -0.122 120.369 120.500 -0.015 0.000 2.083 297 R HA -0.177 4.160 4.340 -0.005 0.000 0.237 297 R C 2.106 178.408 176.300 0.003 0.000 1.137 297 R CA 1.865 57.960 56.100 -0.009 0.000 0.951 297 R CB -0.506 29.782 30.300 -0.019 0.000 0.851 297 R HN 0.525 nan 8.270 nan 0.000 0.434 298 D N 0.589 120.994 120.400 0.009 0.000 2.219 298 D HA -0.121 4.516 4.640 -0.005 0.000 0.205 298 D C 1.821 178.126 176.300 0.007 0.000 0.970 298 D CA 0.659 54.668 54.000 0.016 0.000 0.851 298 D CB -0.029 40.794 40.800 0.037 0.000 0.943 298 D HN 0.055 nan 8.370 nan 0.000 0.488 299 L N 0.583 121.807 121.223 0.002 0.000 2.093 299 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 299 L C 2.191 179.082 176.870 0.035 0.000 1.085 299 L CA 1.147 55.994 54.840 0.012 0.000 0.755 299 L CB -0.496 41.575 42.059 0.019 0.000 0.904 299 L HN -0.173 nan 8.230 nan 0.000 0.435 300 V N 0.221 120.151 119.914 0.027 0.000 2.231 300 V HA -0.350 3.767 4.120 -0.005 0.000 0.248 300 V C 2.524 178.635 176.094 0.029 0.000 1.054 300 V CA 2.357 64.673 62.300 0.027 0.000 1.015 300 V CB -0.709 31.123 31.823 0.015 0.000 0.638 300 V HN 0.533 nan 8.190 nan 0.000 0.444 301 E N -0.416 119.798 120.200 0.023 0.000 2.153 301 E HA -0.235 4.111 4.350 -0.005 0.000 0.194 301 E C 1.935 178.555 176.600 0.033 0.000 0.988 301 E CA 1.316 57.731 56.400 0.024 0.000 0.811 301 E CB -0.251 29.461 29.700 0.019 0.000 0.746 301 E HN 0.593 nan 8.360 nan 0.000 0.466 302 D N 0.938 121.358 120.400 0.034 0.000 2.123 302 D HA -0.132 4.505 4.640 -0.005 0.000 0.196 302 D C 1.933 178.270 176.300 0.062 0.000 0.992 302 D CA 0.841 54.868 54.000 0.046 0.000 0.833 302 D CB -0.147 40.669 40.800 0.027 0.000 0.954 302 D HN 0.117 nan 8.370 nan 0.000 0.455 303 L N 0.034 121.296 121.223 0.064 0.000 2.191 303 L HA -0.153 4.184 4.340 -0.005 0.000 0.212 303 L C 1.882 178.786 176.870 0.057 0.000 1.103 303 L CA 1.000 55.885 54.840 0.075 0.000 0.769 303 L CB -0.172 41.943 42.059 0.094 0.000 0.908 303 L HN -0.008 nan 8.230 nan 0.000 0.438 304 D N -0.149 120.278 120.400 0.045 0.000 2.149 304 D HA -0.035 4.602 4.640 -0.005 0.000 0.206 304 D C 1.412 177.734 176.300 0.036 0.000 0.967 304 D CA 0.918 54.939 54.000 0.035 0.000 0.848 304 D CB 0.226 41.042 40.800 0.027 0.000 0.998 304 D HN 0.293 nan 8.370 nan 0.000 0.474 305 E N 0.000 120.225 120.200 0.042 0.000 2.725 305 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 305 E CA 0.000 56.428 56.400 0.046 0.000 0.976 305 E CB 0.000 29.733 29.700 0.055 0.000 0.812 305 E HN 0.000 nan 8.360 nan 0.000 0.440