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 1hfw_1_D DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIXXXXXXX XXXXXXXXXX XGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.869 176.870 -0.001 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 4 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 5 P HA 0.179 nan 4.420 nan 0.000 0.274 5 P C -1.386 175.913 177.300 -0.002 0.000 1.237 5 P CA -0.486 62.614 63.100 -0.000 0.000 0.793 5 P CB 0.701 32.401 31.700 0.001 0.000 0.977 6 N N 1.881 120.580 118.700 -0.002 0.000 2.439 6 N HA 0.283 4.961 4.740 -0.105 0.000 0.249 6 N C -0.377 175.130 175.510 -0.006 0.000 1.003 6 N CA -0.229 52.819 53.050 -0.004 0.000 0.942 6 N CB 0.707 39.193 38.487 -0.003 0.000 1.115 6 N HN 0.294 nan 8.380 nan 0.000 0.505 7 I N 2.227 122.792 120.570 -0.008 0.000 2.433 7 I HA 0.365 4.472 4.170 -0.105 0.000 0.292 7 I C 0.116 176.223 176.117 -0.016 0.000 1.001 7 I CA -0.883 60.410 61.300 -0.012 0.000 1.119 7 I CB 1.819 39.811 38.000 -0.013 0.000 1.289 7 I HN 0.001 nan 8.210 nan 0.000 0.438 8 V N 6.867 126.767 119.914 -0.022 0.000 2.435 8 V HA 0.451 4.508 4.120 -0.105 0.000 0.290 8 V C 0.216 176.287 176.094 -0.038 0.000 1.030 8 V CA -0.563 61.723 62.300 -0.024 0.000 0.881 8 V CB 2.191 34.001 31.823 -0.022 0.000 0.983 8 V HN 0.423 nan 8.190 nan 0.000 0.445 9 I N 5.816 126.367 120.570 -0.031 0.000 2.307 9 I HA 0.306 4.413 4.170 -0.105 0.000 0.289 9 I C -0.648 175.448 176.117 -0.036 0.000 1.021 9 I CA -0.487 60.789 61.300 -0.041 0.000 1.224 9 I CB 1.351 39.335 38.000 -0.026 0.000 1.376 9 I HN 0.360 nan 8.210 nan 0.000 0.470 10 L N 7.164 128.348 121.223 -0.065 0.000 2.265 10 L HA 0.599 4.876 4.340 -0.105 0.000 0.289 10 L C 0.218 177.065 176.870 -0.037 0.000 1.033 10 L CA -0.086 54.725 54.840 -0.049 0.000 0.814 10 L CB 1.078 43.069 42.059 -0.114 0.000 1.203 10 L HN 0.648 nan 8.230 nan 0.000 0.423 11 A N 2.684 125.519 122.820 0.025 0.000 2.290 11 A HA 0.574 4.831 4.320 -0.105 0.000 0.310 11 A C 0.794 178.435 177.584 0.095 0.000 1.202 11 A CA 0.259 52.319 52.037 0.038 0.000 0.837 11 A CB 0.506 19.525 19.000 0.032 0.000 1.139 11 A HN 0.867 nan 8.150 nan 0.000 0.509 12 T N -0.820 113.777 114.554 0.071 0.000 2.958 12 T HA 0.552 4.839 4.350 -0.105 0.000 0.256 12 T C 0.859 175.566 174.700 0.012 0.000 0.983 12 T CA 1.005 63.166 62.100 0.102 0.000 0.924 12 T CB 0.031 68.950 68.868 0.084 0.000 1.136 12 T HN 2.316 nan 8.240 nan 0.000 0.506 13 G N -0.309 108.484 108.800 -0.011 0.000 2.302 13 G HA2 0.492 4.389 3.960 -0.105 0.000 0.264 13 G HA3 0.492 4.389 3.960 -0.105 0.000 0.264 13 G C -0.063 174.826 174.900 -0.019 0.000 1.335 13 G CA -0.018 45.064 45.100 -0.029 0.000 0.982 13 G HN 1.717 nan 8.290 nan 0.000 0.473 14 G N -2.467 106.322 108.800 -0.018 0.000 2.692 14 G HA2 0.316 4.213 3.960 -0.105 0.000 0.686 14 G HA3 0.316 4.213 3.960 -0.105 0.000 0.686 14 G C 0.621 175.536 174.900 0.025 0.000 1.243 14 G CA 0.812 45.923 45.100 0.019 0.000 0.782 14 G HN 2.031 nan 8.290 nan 0.000 0.625 15 T N 0.809 115.384 114.554 0.035 0.000 3.160 15 T HA 0.201 4.488 4.350 -0.105 0.000 0.257 15 T C 1.710 176.428 174.700 0.030 0.000 1.147 15 T CA 0.988 63.105 62.100 0.029 0.000 1.064 15 T CB -0.547 68.340 68.868 0.031 0.000 0.949 15 T HN 0.671 nan 8.240 nan 0.000 0.526 36 V N 0.468 120.385 119.914 0.006 0.000 2.548 36 V HA -0.023 4.034 4.120 -0.105 0.000 0.249 36 V C 1.983 178.079 176.094 0.003 0.000 1.055 36 V CA 2.704 65.008 62.300 0.006 0.000 1.065 36 V CB 0.139 31.967 31.823 0.009 0.000 0.681 36 V HN 0.521 nan 8.190 nan 0.000 0.462 37 D N -1.153 119.249 120.400 0.003 0.000 2.323 37 D HA -0.063 4.514 4.640 -0.105 0.000 0.209 37 D C 2.118 178.418 176.300 0.001 0.000 0.973 37 D CA 1.129 55.130 54.000 0.001 0.000 0.874 37 D CB 0.186 40.987 40.800 0.001 0.000 0.930 37 D HN 0.416 nan 8.370 nan 0.000 0.521 38 T N 0.182 114.737 114.554 0.001 0.000 2.857 38 T HA -0.093 4.194 4.350 -0.105 0.000 0.266 38 T C 1.686 176.387 174.700 0.002 0.000 1.048 38 T CA 0.437 62.538 62.100 0.001 0.000 1.139 38 T CB -0.089 68.780 68.868 0.002 0.000 0.874 38 T HN 0.083 nan 8.240 nan 0.000 0.455 39 L N 1.093 122.318 121.223 0.003 0.000 2.093 39 L HA 0.135 4.412 4.340 -0.105 0.000 0.208 39 L C 2.031 178.901 176.870 0.001 0.000 1.085 39 L CA 1.491 56.333 54.840 0.003 0.000 0.755 39 L CB -0.573 41.488 42.059 0.004 0.000 0.904 39 L HN 0.263 nan 8.230 nan 0.000 0.435 40 I N -0.111 120.459 120.570 0.000 0.000 2.315 40 I HA -0.259 3.848 4.170 -0.105 0.000 0.248 40 I C 1.831 177.948 176.117 -0.001 0.000 1.117 40 I CA 0.996 62.296 61.300 -0.001 0.000 1.404 40 I CB -0.531 37.468 38.000 -0.002 0.000 1.071 40 I HN 0.365 nan 8.210 nan 0.000 0.419 41 N N 1.099 119.799 118.700 -0.000 0.000 2.331 41 N HA -0.046 4.631 4.740 -0.105 0.000 0.180 41 N C 1.855 177.366 175.510 0.000 0.000 1.019 41 N CA 1.274 54.324 53.050 -0.000 0.000 0.881 41 N CB -0.113 38.374 38.487 0.000 0.000 0.972 41 N HN 0.333 nan 8.380 nan 0.000 0.435 42 A N 0.222 123.043 122.820 0.001 0.000 1.929 42 A HA 0.010 4.267 4.320 -0.105 0.000 0.216 42 A C 1.272 178.857 177.584 0.001 0.000 1.176 42 A CA 0.746 52.784 52.037 0.002 0.000 0.628 42 A CB 0.055 19.057 19.000 0.003 0.000 0.816 42 A HN 0.108 nan 8.150 nan 0.000 0.444 43 V N 1.789 121.704 119.914 0.001 0.000 2.271 43 V HA 0.292 4.349 4.120 -0.105 0.000 0.259 43 V C -2.101 173.992 176.094 -0.001 0.000 1.030 43 V CA -1.446 60.854 62.300 -0.000 0.000 0.957 43 V CB 1.415 33.238 31.823 -0.000 0.000 1.186 43 V HN 0.301 nan 8.190 nan 0.000 0.471 44 P HA -0.051 nan 4.420 nan 0.000 0.239 44 P C 0.853 178.152 177.300 -0.002 0.000 1.184 44 P CA 0.691 63.790 63.100 -0.001 0.000 0.760 44 P CB 0.607 32.306 31.700 -0.001 0.000 0.884 45 E N 0.371 120.570 120.200 -0.002 0.000 2.204 45 E HA -0.120 4.167 4.350 -0.105 0.000 0.195 45 E C 2.016 178.614 176.600 -0.003 0.000 0.990 45 E CA 1.125 57.523 56.400 -0.002 0.000 0.821 45 E CB -1.223 28.475 29.700 -0.002 0.000 0.750 45 E HN 0.232 nan 8.360 nan 0.000 0.477 46 V N -0.679 119.232 119.914 -0.004 0.000 2.720 46 V HA -0.207 3.850 4.120 -0.105 0.000 0.256 46 V C 1.530 177.621 176.094 -0.004 0.000 1.082 46 V CA 1.506 63.804 62.300 -0.005 0.000 1.101 46 V CB -0.444 31.375 31.823 -0.005 0.000 0.693 46 V HN 0.109 nan 8.190 nan 0.000 0.479 47 K N 0.244 120.642 120.400 -0.004 0.000 2.504 47 K HA -0.001 4.256 4.320 -0.105 0.000 0.195 47 K C 1.683 178.281 176.600 -0.003 0.000 1.036 47 K CA 0.758 57.043 56.287 -0.003 0.000 0.984 47 K CB -0.062 32.437 32.500 -0.003 0.000 0.788 47 K HN 0.373 nan 8.250 nan 0.000 0.488 48 K N 0.325 120.723 120.400 -0.003 0.000 2.379 48 K HA 0.148 4.406 4.320 -0.105 0.000 0.194 48 K C 1.405 178.002 176.600 -0.004 0.000 1.031 48 K CA 0.353 56.639 56.287 -0.003 0.000 1.037 48 K CB 0.375 32.873 32.500 -0.003 0.000 0.824 48 K HN 0.041 nan 8.250 nan 0.000 0.516 49 L N -0.948 120.273 121.223 -0.004 0.000 2.408 49 L HA 0.360 4.637 4.340 -0.105 0.000 0.215 49 L C 0.527 177.394 176.870 -0.004 0.000 1.081 49 L CA -0.043 54.794 54.840 -0.005 0.000 0.840 49 L CB 0.265 42.321 42.059 -0.006 0.000 1.002 49 L HN 0.035 nan 8.230 nan 0.000 0.468 50 A N -0.978 121.839 122.820 -0.004 0.000 2.515 50 A HA 0.398 4.655 4.320 -0.105 0.000 0.292 50 A C -1.446 176.136 177.584 -0.004 0.000 1.065 50 A CA -0.739 51.296 52.037 -0.003 0.000 0.641 50 A CB 0.609 19.607 19.000 -0.004 0.000 1.306 50 A HN -0.003 nan 8.150 nan 0.000 0.441 51 N N 1.164 119.862 118.700 -0.003 0.000 2.415 51 N HA 0.405 5.082 4.740 -0.105 0.000 0.246 51 N C -0.073 175.435 175.510 -0.004 0.000 1.078 51 N CA 0.165 53.213 53.050 -0.003 0.000 0.942 51 N CB 1.279 39.765 38.487 -0.003 0.000 1.140 51 N HN 0.889 nan 8.380 nan 0.000 0.501 52 V N 0.028 119.939 119.914 -0.005 0.000 2.716 52 V HA 0.621 4.678 4.120 -0.105 0.000 0.304 52 V C 0.079 176.170 176.094 -0.005 0.000 1.053 52 V CA -0.713 61.583 62.300 -0.006 0.000 0.984 52 V CB 1.831 33.649 31.823 -0.007 0.000 1.021 52 V HN 0.490 nan 8.190 nan 0.000 0.467 53 K N 2.170 122.566 120.400 -0.006 0.000 2.553 53 K HA 0.653 4.910 4.320 -0.105 0.000 0.250 53 K C -0.289 176.309 176.600 -0.004 0.000 0.953 53 K CA -0.210 56.075 56.287 -0.004 0.000 0.800 53 K CB 1.931 34.429 32.500 -0.003 0.000 1.243 53 K HN 1.202 nan 8.250 nan 0.000 0.435 54 G N 2.225 111.024 108.800 -0.001 0.000 2.410 54 G HA2 0.394 4.292 3.960 -0.105 0.000 0.330 54 G HA3 0.394 4.292 3.960 -0.105 0.000 0.330 54 G C -1.314 173.591 174.900 0.009 0.000 1.142 54 G CA -0.276 44.825 45.100 0.001 0.000 0.902 54 G HN 0.605 nan 8.290 nan 0.000 0.491 55 E N 0.269 120.479 120.200 0.016 0.000 2.278 55 E HA 0.278 4.565 4.350 -0.105 0.000 0.272 55 E C -1.183 175.450 176.600 0.055 0.000 0.890 55 E CA -0.725 55.696 56.400 0.035 0.000 0.770 55 E CB 1.902 31.629 29.700 0.044 0.000 1.212 55 E HN 0.296 nan 8.360 nan 0.000 0.415 56 Q N 4.341 124.170 119.800 0.050 0.000 2.406 56 Q HA 0.193 4.470 4.340 -0.105 0.000 0.242 56 Q C -0.500 175.549 176.000 0.081 0.000 1.036 56 Q CA 0.017 55.852 55.803 0.054 0.000 0.904 56 Q CB 0.324 29.072 28.738 0.016 0.000 1.244 56 Q HN 0.692 nan 8.270 nan 0.000 0.478 57 F N 2.106 122.042 119.950 -0.023 0.000 2.219 57 F HA 0.141 4.664 4.527 -0.007 0.000 0.294 57 F C 0.459 176.246 175.800 -0.022 0.000 1.086 57 F CA 1.054 59.041 58.000 -0.021 0.000 1.330 57 F CB 0.439 39.426 39.000 -0.022 0.000 1.047 57 F HN 0.556 nan 8.300 nan 0.000 0.495 58 S N -0.952 114.786 115.700 0.065 0.000 2.703 58 S HA 0.379 4.786 4.470 -0.105 0.000 0.273 58 S C -1.333 173.276 174.600 0.013 0.000 1.178 58 S CA -0.846 57.333 58.200 -0.034 0.000 0.838 58 S CB 1.496 64.696 63.200 0.000 0.000 1.178 58 S HN 0.181 nan 8.310 nan 0.000 0.494 59 N N 0.254 118.946 118.700 -0.013 0.000 2.751 59 N HA 0.470 5.147 4.740 -0.105 0.000 0.234 59 N C -0.928 174.569 175.510 -0.021 0.000 1.403 59 N CA -0.228 52.815 53.050 -0.012 0.000 0.747 59 N CB 0.551 39.030 38.487 -0.014 0.000 1.326 59 N HN 0.873 nan 8.380 nan 0.000 0.532 60 M N -0.048 119.535 119.600 -0.028 0.000 2.618 60 M HA 0.818 5.236 4.480 -0.105 0.000 0.281 60 M C -0.929 175.342 176.300 -0.049 0.000 1.267 60 M CA -1.255 54.025 55.300 -0.034 0.000 0.845 60 M CB 1.626 34.207 32.600 -0.031 0.000 1.732 60 M HN 0.072 nan 8.290 nan 0.000 0.461 61 A N 1.213 124.012 122.820 -0.034 0.000 2.425 61 A HA 0.425 4.682 4.320 -0.105 0.000 0.249 61 A C 1.121 178.678 177.584 -0.044 0.000 1.084 61 A CA 0.072 52.092 52.037 -0.029 0.000 0.781 61 A CB 0.154 19.149 19.000 -0.009 0.000 1.019 61 A HN 1.111 nan 8.150 nan 0.000 0.490 62 S N 1.213 116.885 115.700 -0.047 0.000 2.442 62 S HA -0.182 4.225 4.470 -0.105 0.000 0.236 62 S C 1.360 175.977 174.600 0.029 0.000 1.007 62 S CA 1.339 59.518 58.200 -0.035 0.000 0.965 62 S CB -0.340 62.910 63.200 0.083 0.000 0.773 62 S HN 0.851 nan 8.310 nan 0.000 0.504 63 E N 1.603 121.817 120.200 0.024 0.000 2.338 63 E HA -0.110 4.177 4.350 -0.105 0.000 0.197 63 E C 0.722 177.328 176.600 0.010 0.000 1.007 63 E CA 0.769 57.182 56.400 0.022 0.000 0.849 63 E CB -0.544 29.164 29.700 0.013 0.000 0.774 63 E HN 0.546 nan 8.360 nan 0.000 0.506 64 N N 0.290 118.991 118.700 0.000 0.000 2.230 64 N HA 0.087 4.764 4.740 -0.105 0.000 0.202 64 N C -0.064 175.444 175.510 -0.003 0.000 1.119 64 N CA -0.137 52.910 53.050 -0.004 0.000 0.851 64 N CB 0.148 38.629 38.487 -0.010 0.000 0.990 64 N HN 0.161 nan 8.380 nan 0.000 0.497 65 M N 1.524 121.126 119.600 0.003 0.000 2.228 65 M HA 0.045 4.462 4.480 -0.105 0.000 0.351 65 M C 0.253 176.558 176.300 0.008 0.000 1.233 65 M CA 0.109 55.417 55.300 0.013 0.000 1.129 65 M CB 0.457 33.085 32.600 0.047 0.000 1.604 65 M HN 0.099 nan 8.290 nan 0.000 0.457 66 T N 1.242 115.793 114.554 -0.004 0.000 2.924 66 T HA 0.652 4.939 4.350 -0.105 0.000 0.291 66 T C 1.032 175.697 174.700 -0.058 0.000 1.045 66 T CA -0.568 61.520 62.100 -0.020 0.000 1.015 66 T CB 1.413 70.273 68.868 -0.013 0.000 1.103 66 T HN 0.695 nan 8.240 nan 0.000 0.496 67 G N 1.241 109.998 108.800 -0.072 0.000 2.469 67 G HA2 -0.270 3.627 3.960 -0.105 0.000 0.219 67 G HA3 -0.270 3.627 3.960 -0.105 0.000 0.219 67 G C 1.224 176.039 174.900 -0.141 0.000 1.150 67 G CA 1.223 46.239 45.100 -0.139 0.000 0.763 67 G HN 0.970 nan 8.290 nan 0.000 0.561 68 D N 0.640 121.004 120.400 -0.059 0.000 2.178 68 D HA -0.103 4.474 4.640 -0.105 0.000 0.201 68 D C 2.456 178.745 176.300 -0.018 0.000 0.980 68 D CA 1.194 55.177 54.000 -0.029 0.000 0.842 68 D CB -0.652 40.145 40.800 -0.005 0.000 0.948 68 D HN 0.296 nan 8.370 nan 0.000 0.472 69 V N 0.973 120.881 119.914 -0.010 0.000 2.379 69 V HA -0.169 3.888 4.120 -0.105 0.000 0.245 69 V C 2.930 179.062 176.094 0.063 0.000 1.044 69 V CA 0.946 63.288 62.300 0.069 0.000 1.036 69 V CB -0.238 31.635 31.823 0.083 0.000 0.664 69 V HN 0.090 nan 8.190 nan 0.000 0.453 70 V N -0.227 119.622 119.914 -0.109 0.000 2.490 70 V HA -0.233 3.824 4.120 -0.105 0.000 0.250 70 V C 2.288 178.170 176.094 -0.352 0.000 1.061 70 V CA 1.656 63.792 62.300 -0.272 0.000 1.064 70 V CB -0.472 31.028 31.823 -0.538 0.000 0.670 70 V HN 0.457 nan 8.190 nan 0.000 0.461 71 L N -0.429 120.617 121.223 -0.296 0.000 2.046 71 L HA -0.190 4.087 4.340 -0.105 0.000 0.208 71 L C 2.587 179.490 176.870 0.056 0.000 1.077 71 L CA 1.709 56.501 54.840 -0.079 0.000 0.747 71 L CB -0.204 41.857 42.059 0.002 0.000 0.896 71 L HN 0.275 nan 8.230 nan 0.000 0.432 72 K N -0.417 120.038 120.400 0.092 0.000 2.148 72 K HA -0.161 4.097 4.320 -0.105 0.000 0.204 72 K C 1.673 178.386 176.600 0.189 0.000 1.050 72 K CA 0.840 57.243 56.287 0.194 0.000 0.942 72 K CB -0.484 32.184 32.500 0.280 0.000 0.724 72 K HN 0.103 nan 8.250 nan 0.000 0.446 73 L N 0.335 121.575 121.223 0.027 0.000 2.046 73 L HA -0.111 4.166 4.340 -0.105 0.000 0.208 73 L C 2.182 178.955 176.870 -0.162 0.000 1.077 73 L CA 1.763 56.356 54.840 -0.412 0.000 0.747 73 L CB -1.020 40.763 42.059 -0.461 0.000 0.896 73 L HN 0.195 nan 8.230 nan 0.000 0.432 74 S N -1.181 114.521 115.700 0.004 0.000 2.368 74 S HA -0.239 4.168 4.470 -0.105 0.000 0.225 74 S C 1.931 176.570 174.600 0.065 0.000 1.030 74 S CA 1.559 59.817 58.200 0.096 0.000 0.999 74 S CB -0.224 63.141 63.200 0.274 0.000 0.844 74 S HN 0.688 nan 8.310 nan 0.000 0.459 75 Q N -0.026 119.820 119.800 0.076 0.000 2.124 75 Q HA -0.103 4.174 4.340 -0.105 0.000 0.202 75 Q C 2.394 178.425 176.000 0.051 0.000 0.977 75 Q CA 1.419 57.263 55.803 0.069 0.000 0.850 75 Q CB -0.218 28.570 28.738 0.083 0.000 0.901 75 Q HN 0.317 nan 8.270 nan 0.000 0.429 76 R N 0.761 121.289 120.500 0.047 0.000 2.075 76 R HA -0.084 4.193 4.340 -0.105 0.000 0.232 76 R C 1.907 178.205 176.300 -0.004 0.000 1.126 76 R CA 1.184 57.309 56.100 0.041 0.000 0.963 76 R CB -0.643 29.701 30.300 0.074 0.000 0.858 76 R HN 0.097 nan 8.270 nan 0.000 0.435 77 V N 1.461 121.351 119.914 -0.040 0.000 2.427 77 V HA -0.194 3.863 4.120 -0.105 0.000 0.248 77 V C 1.954 178.043 176.094 -0.009 0.000 1.051 77 V CA 1.917 64.192 62.300 -0.042 0.000 1.048 77 V CB -0.622 31.167 31.823 -0.056 0.000 0.666 77 V HN 0.393 nan 8.190 nan 0.000 0.456 78 N N 0.063 118.768 118.700 0.008 0.000 2.166 78 N HA -0.207 4.470 4.740 -0.105 0.000 0.186 78 N C 1.948 177.465 175.510 0.011 0.000 1.019 78 N CA 1.691 54.748 53.050 0.013 0.000 0.856 78 N CB -0.098 38.402 38.487 0.021 0.000 0.993 78 N HN 0.681 nan 8.380 nan 0.000 0.426 79 E N 0.787 120.996 120.200 0.015 0.000 2.051 79 E HA -0.104 4.183 4.350 -0.105 0.000 0.192 79 E C 2.131 178.737 176.600 0.010 0.000 0.991 79 E CA 0.675 57.085 56.400 0.017 0.000 0.799 79 E CB -0.005 29.710 29.700 0.026 0.000 0.748 79 E HN 0.256 nan 8.360 nan 0.000 0.449 80 L N 0.508 121.735 121.223 0.005 0.000 2.027 80 L HA -0.150 4.127 4.340 -0.105 0.000 0.206 80 L C 2.473 179.341 176.870 -0.002 0.000 1.074 80 L CA 0.785 55.625 54.840 0.000 0.000 0.745 80 L CB -0.231 41.823 42.059 -0.009 0.000 0.898 80 L HN 0.258 nan 8.230 nan 0.000 0.433 81 L N -0.463 120.757 121.223 -0.004 0.000 2.549 81 L HA -0.104 4.173 4.340 -0.105 0.000 0.229 81 L C 2.470 179.340 176.870 0.000 0.000 1.158 81 L CA 0.435 55.274 54.840 -0.002 0.000 0.842 81 L CB -0.570 41.489 42.059 -0.001 0.000 0.952 81 L HN 0.227 nan 8.230 nan 0.000 0.452 82 A N -0.257 122.565 122.820 0.002 0.000 2.123 82 A HA 0.027 4.284 4.320 -0.105 0.000 0.214 82 A C 1.216 178.801 177.584 0.002 0.000 1.152 82 A CA 0.075 52.114 52.037 0.002 0.000 0.728 82 A CB -0.106 18.896 19.000 0.004 0.000 0.814 82 A HN 0.255 nan 8.150 nan 0.000 0.464 83 R N 0.229 120.730 120.500 0.002 0.000 2.582 83 R HA 0.193 4.470 4.340 -0.105 0.000 0.271 83 R C -0.330 175.970 176.300 0.001 0.000 1.078 83 R CA -0.228 55.873 56.100 0.002 0.000 1.127 83 R CB 0.282 30.584 30.300 0.002 0.000 1.038 83 R HN 0.126 nan 8.270 nan 0.000 0.500 84 D N 0.966 121.367 120.400 0.001 0.000 2.149 84 D HA -0.128 4.450 4.640 -0.105 0.000 0.201 84 D C 0.846 177.146 176.300 -0.000 0.000 0.972 84 D CA 1.329 55.329 54.000 -0.000 0.000 0.835 84 D CB -0.052 40.748 40.800 0.000 0.000 0.966 84 D HN 0.572 nan 8.370 nan 0.000 0.476 85 D N 0.058 120.458 120.400 -0.000 0.000 2.325 85 D HA -0.017 4.560 4.640 -0.105 0.000 0.234 85 D C -0.266 176.034 176.300 -0.002 0.000 1.122 85 D CA -0.056 53.943 54.000 -0.001 0.000 0.850 85 D CB -0.053 40.747 40.800 -0.000 0.000 0.921 85 D HN -0.067 nan 8.370 nan 0.000 0.513 86 V N 1.334 121.246 119.914 -0.002 0.000 2.409 86 V HA 0.123 4.180 4.120 -0.105 0.000 0.290 86 V C 0.173 176.265 176.094 -0.003 0.000 1.017 86 V CA -0.678 61.619 62.300 -0.004 0.000 0.841 86 V CB 1.912 33.732 31.823 -0.005 0.000 1.003 86 V HN -0.064 nan 8.190 nan 0.000 0.426 87 D N 3.360 123.758 120.400 -0.003 0.000 2.271 87 D HA 0.240 4.817 4.640 -0.105 0.000 0.206 87 D C 0.877 177.177 176.300 -0.001 0.000 0.967 87 D CA 1.128 55.128 54.000 -0.001 0.000 0.867 87 D CB 1.383 42.183 40.800 0.000 0.000 0.960 87 D HN 0.706 nan 8.370 nan 0.000 0.509 88 G N -0.522 108.275 108.800 -0.006 0.000 2.576 88 G HA2 0.459 4.356 3.960 -0.105 0.000 0.290 88 G HA3 0.459 4.356 3.960 -0.105 0.000 0.290 88 G C -1.829 173.058 174.900 -0.022 0.000 1.442 88 G CA -0.461 44.634 45.100 -0.008 0.000 0.792 88 G HN -0.068 nan 8.290 nan 0.000 0.491 89 V N -0.112 119.781 119.914 -0.035 0.000 2.709 89 V HA 0.664 4.721 4.120 -0.105 0.000 0.308 89 V C -0.466 175.572 176.094 -0.094 0.000 1.062 89 V CA -0.735 61.525 62.300 -0.066 0.000 0.901 89 V CB 1.849 33.620 31.823 -0.086 0.000 1.003 89 V HN 0.683 nan 8.190 nan 0.000 0.425 90 V N 5.825 125.676 119.914 -0.105 0.000 2.459 90 V HA 0.555 4.612 4.120 -0.105 0.000 0.295 90 V C -0.399 175.580 176.094 -0.192 0.000 1.029 90 V CA -0.399 61.826 62.300 -0.124 0.000 0.874 90 V CB 1.833 33.614 31.823 -0.070 0.000 0.985 90 V HN 0.692 nan 8.190 nan 0.000 0.438 91 I N 4.275 124.655 120.570 -0.316 0.000 2.389 91 I HA 0.366 4.473 4.170 -0.105 0.000 0.288 91 I C 0.441 176.439 176.117 -0.198 0.000 0.999 91 I CA -0.355 60.712 61.300 -0.389 0.000 1.129 91 I CB 2.189 39.639 38.000 -0.916 0.000 1.288 91 I HN 0.687 nan 8.210 nan 0.000 0.444 92 T N 2.390 116.904 114.554 -0.066 0.000 2.817 92 T HA 0.405 4.692 4.350 -0.105 0.000 0.293 92 T C -0.426 174.355 174.700 0.135 0.000 0.964 92 T CA -0.392 61.728 62.100 0.033 0.000 1.085 92 T CB 1.211 70.092 68.868 0.021 0.000 0.921 92 T HN 0.549 nan 8.240 nan 0.000 0.502 93 H N 0.602 119.715 119.070 0.073 0.000 3.017 93 H HA 0.497 4.990 4.556 -0.105 0.000 0.346 93 H C 0.094 175.483 175.328 0.102 0.000 1.286 93 H CA -0.403 55.718 56.048 0.121 0.000 1.120 93 H CB 1.835 31.752 29.762 0.257 0.000 1.860 93 H HN 0.999 nan 8.280 nan 0.000 0.542 94 G N 0.058 108.963 108.800 0.174 0.000 2.503 94 G HA2 0.207 4.104 3.960 -0.105 0.000 0.257 94 G HA3 0.207 4.104 3.960 -0.105 0.000 0.257 94 G C 1.092 176.205 174.900 0.354 0.000 1.214 94 G CA 0.267 45.484 45.100 0.194 0.000 0.839 94 G HN 0.661 nan 8.290 nan 0.000 0.559 95 T N -1.218 113.498 114.554 0.270 0.000 2.904 95 T HA -0.102 4.185 4.350 -0.105 0.000 0.267 95 T C 1.517 176.413 174.700 0.327 0.000 1.059 95 T CA 1.557 63.878 62.100 0.368 0.000 1.137 95 T CB -0.147 68.958 68.868 0.395 0.000 0.879 95 T HN 0.345 nan 8.240 nan 0.000 0.467 96 D N 2.404 122.925 120.400 0.201 0.000 2.133 96 D HA -0.082 4.495 4.640 -0.105 0.000 0.195 96 D C 1.998 178.377 176.300 0.131 0.000 0.997 96 D CA 2.125 56.202 54.000 0.128 0.000 0.840 96 D CB -0.450 40.399 40.800 0.081 0.000 0.947 96 D HN 0.735 nan 8.370 nan 0.000 0.452 97 T N -2.696 111.967 114.554 0.183 0.000 3.288 97 T HA 0.211 4.498 4.350 -0.105 0.000 0.293 97 T C 1.367 176.099 174.700 0.054 0.000 1.008 97 T CA -0.248 61.930 62.100 0.131 0.000 0.929 97 T CB 0.165 69.111 68.868 0.131 0.000 1.152 97 T HN -0.077 nan 8.240 nan 0.000 0.517 98 V N 2.524 122.437 119.914 -0.001 0.000 2.594 98 V HA -0.168 3.889 4.120 -0.105 0.000 0.253 98 V C 2.553 178.406 176.094 -0.401 0.000 1.069 98 V CA 2.588 64.621 62.300 -0.445 0.000 1.082 98 V CB -0.393 31.270 31.823 -0.266 0.000 0.680 98 V HN 0.821 nan 8.190 nan 0.000 0.469 99 E N -0.916 119.199 120.200 -0.141 0.000 2.268 99 E HA -0.258 4.029 4.350 -0.105 0.000 0.195 99 E C 1.846 178.250 176.600 -0.327 0.000 0.995 99 E CA 1.559 57.858 56.400 -0.169 0.000 0.836 99 E CB -0.262 29.452 29.700 0.023 0.000 0.763 99 E HN 0.750 nan 8.360 nan 0.000 0.491 100 E N 0.882 120.942 120.200 -0.233 0.000 2.060 100 E HA -0.032 4.255 4.350 -0.105 0.000 0.189 100 E C 2.177 178.703 176.600 -0.123 0.000 0.974 100 E CA 1.049 57.350 56.400 -0.165 0.000 0.808 100 E CB 0.154 29.812 29.700 -0.070 0.000 0.768 100 E HN 0.142 nan 8.360 nan 0.000 0.453 101 S N 0.836 116.416 115.700 -0.199 0.000 2.368 101 S HA -0.141 4.267 4.470 -0.105 0.000 0.224 101 S C 2.093 176.495 174.600 -0.329 0.000 1.029 101 S CA 0.941 59.033 58.200 -0.180 0.000 0.988 101 S CB -0.164 62.962 63.200 -0.125 0.000 0.838 101 S HN 0.352 nan 8.310 nan 0.000 0.462 102 A N 0.532 122.897 122.820 -0.758 0.000 1.902 102 A HA -0.124 4.133 4.320 -0.105 0.000 0.217 102 A C 1.991 179.465 177.584 -0.184 0.000 1.181 102 A CA 1.505 53.026 52.037 -0.860 0.000 0.623 102 A CB -0.899 17.540 19.000 -0.934 0.000 0.818 102 A HN 0.549 nan 8.150 nan 0.000 0.443 103 Y N -1.006 119.146 120.300 -0.248 0.000 2.293 103 Y HA -0.122 4.365 4.550 -0.104 0.000 0.291 103 Y C 1.890 177.796 175.900 0.010 0.000 1.137 103 Y CA 0.952 58.990 58.100 -0.105 0.000 1.202 103 Y CB -0.626 37.730 38.460 -0.175 0.000 0.990 103 Y HN 0.354 nan 8.280 nan 0.000 0.537 104 F N -0.379 119.471 119.950 -0.166 0.000 2.102 104 F HA -0.208 4.258 4.527 -0.101 0.000 0.298 104 F C 1.831 177.551 175.800 -0.133 0.000 1.105 104 F CA 1.543 59.419 58.000 -0.207 0.000 1.239 104 F CB -0.505 38.423 39.000 -0.121 0.000 0.991 104 F HN 0.031 nan 8.300 nan 0.000 0.474 105 L N -0.364 121.000 121.223 0.235 0.000 2.156 105 L HA -0.177 4.100 4.340 -0.105 0.000 0.208 105 L C 2.303 179.234 176.870 0.102 0.000 1.095 105 L CA 1.679 56.638 54.840 0.198 0.000 0.770 105 L CB -1.250 40.992 42.059 0.305 0.000 0.914 105 L HN 0.225 nan 8.230 nan 0.000 0.439 106 H N -0.654 118.407 119.070 -0.016 0.000 2.422 106 H HA -0.123 4.369 4.556 -0.106 0.000 0.298 106 H C 1.819 177.121 175.328 -0.043 0.000 1.098 106 H CA 1.677 57.720 56.048 -0.007 0.000 1.315 106 H CB 0.089 29.878 29.762 0.045 0.000 1.382 106 H HN 0.271 nan 8.280 nan 0.000 0.523 107 L N -0.783 120.332 121.223 -0.181 0.000 2.554 107 L HA 0.107 4.384 4.340 -0.105 0.000 0.225 107 L C 1.502 178.256 176.870 -0.194 0.000 1.104 107 L CA 1.007 55.700 54.840 -0.245 0.000 0.866 107 L CB 0.291 42.043 42.059 -0.512 0.000 1.047 107 L HN 0.415 nan 8.230 nan 0.000 0.468 108 T N -4.976 109.464 114.554 -0.191 0.000 3.043 108 T HA 0.223 4.510 4.350 -0.105 0.000 0.272 108 T C 0.398 175.076 174.700 -0.037 0.000 0.990 108 T CA -0.137 61.884 62.100 -0.132 0.000 0.897 108 T CB 0.188 68.931 68.868 -0.208 0.000 1.111 108 T HN -0.130 nan 8.240 nan 0.000 0.529 109 V N 3.332 123.238 119.914 -0.012 0.000 2.408 109 V HA 0.333 4.390 4.120 -0.105 0.000 0.267 109 V C 0.263 176.358 176.094 0.002 0.000 1.047 109 V CA -0.571 61.737 62.300 0.014 0.000 0.937 109 V CB 0.917 32.764 31.823 0.041 0.000 0.999 109 V HN 0.278 nan 8.190 nan 0.000 0.472 110 K N 3.662 124.062 120.400 -0.000 0.000 2.997 110 K HA 0.391 4.648 4.320 -0.105 0.000 0.249 110 K C -0.052 176.547 176.600 -0.002 0.000 1.284 110 K CA 0.135 56.417 56.287 -0.008 0.000 1.245 110 K CB 0.700 33.193 32.500 -0.012 0.000 1.670 110 K HN 0.614 nan 8.250 nan 0.000 0.385 111 S N -0.013 115.690 115.700 0.006 0.000 2.547 111 S HA 0.239 4.646 4.470 -0.105 0.000 0.270 111 S C -0.465 174.147 174.600 0.019 0.000 1.150 111 S CA -0.608 57.597 58.200 0.008 0.000 0.850 111 S CB 1.294 64.499 63.200 0.008 0.000 1.118 111 S HN 0.250 nan 8.310 nan 0.000 0.461 112 D N 1.498 121.907 120.400 0.015 0.000 2.348 112 D HA 0.122 4.699 4.640 -0.105 0.000 0.211 112 D C 0.005 176.317 176.300 0.021 0.000 0.998 112 D CA 0.472 54.485 54.000 0.023 0.000 0.873 112 D CB 0.254 41.061 40.800 0.011 0.000 0.925 112 D HN 0.440 nan 8.370 nan 0.000 0.524 113 K N 1.843 122.252 120.400 0.015 0.000 2.382 113 K HA 0.149 4.406 4.320 -0.105 0.000 0.275 113 K C -2.471 174.140 176.600 0.019 0.000 1.009 113 K CA -1.317 54.978 56.287 0.013 0.000 0.970 113 K CB 0.245 32.749 32.500 0.007 0.000 0.934 113 K HN -0.127 nan 8.250 nan 0.000 0.479 114 P HA -0.015 nan 4.420 nan 0.000 0.264 114 P C -1.038 176.276 177.300 0.023 0.000 1.193 114 P CA -0.044 63.074 63.100 0.030 0.000 0.763 114 P CB 0.564 32.285 31.700 0.035 0.000 0.810 115 V N 5.306 125.244 119.914 0.042 0.000 2.376 115 V HA 0.273 4.331 4.120 -0.105 0.000 0.287 115 V C -0.136 175.999 176.094 0.069 0.000 1.015 115 V CA -0.511 61.807 62.300 0.030 0.000 0.834 115 V CB 2.018 33.882 31.823 0.069 0.000 1.001 115 V HN 0.199 nan 8.190 nan 0.000 0.428 116 V N 5.587 125.506 119.914 0.008 0.000 2.444 116 V HA 0.517 4.574 4.120 -0.105 0.000 0.294 116 V C -0.589 175.501 176.094 -0.006 0.000 1.022 116 V CA -0.584 61.748 62.300 0.053 0.000 0.850 116 V CB 1.688 33.529 31.823 0.030 0.000 0.992 116 V HN 0.626 nan 8.190 nan 0.000 0.426 117 F N 3.718 123.638 119.950 -0.051 0.000 2.394 117 F HA 0.668 5.134 4.527 -0.103 0.000 0.340 117 F C 0.237 175.985 175.800 -0.087 0.000 1.105 117 F CA -0.216 57.741 58.000 -0.072 0.000 1.124 117 F CB 1.796 40.721 39.000 -0.123 0.000 1.145 117 F HN 0.305 nan 8.300 nan 0.000 0.505 118 V N 2.823 122.787 119.914 0.083 0.000 2.876 118 V HA 0.951 5.009 4.120 -0.105 0.000 0.312 118 V C -1.148 174.972 176.094 0.043 0.000 1.085 118 V CA -0.386 61.927 62.300 0.022 0.000 0.945 118 V CB 1.691 33.513 31.823 -0.000 0.000 1.017 118 V HN 0.998 nan 8.190 nan 0.000 0.428 119 A N 4.168 126.994 122.820 0.010 0.000 2.568 119 A HA 1.077 5.334 4.320 -0.105 0.000 0.291 119 A C -0.891 176.724 177.584 0.052 0.000 1.159 119 A CA -0.261 51.807 52.037 0.053 0.000 0.679 119 A CB 1.696 20.739 19.000 0.072 0.000 1.285 119 A HN 2.267 nan 8.150 nan 0.000 0.428 120 A N -0.434 122.436 122.820 0.083 0.000 2.455 120 A HA 0.619 4.876 4.320 -0.105 0.000 0.300 120 A C 0.041 177.687 177.584 0.102 0.000 1.040 120 A CA -0.453 51.631 52.037 0.079 0.000 0.697 120 A CB 1.054 20.087 19.000 0.054 0.000 1.265 120 A HN 0.700 nan 8.150 nan 0.000 0.407 121 M N 0.549 120.212 119.600 0.104 0.000 2.476 121 M HA 0.129 4.546 4.480 -0.105 0.000 0.262 121 M C 0.699 177.036 176.300 0.062 0.000 1.111 121 M CA 1.150 56.509 55.300 0.097 0.000 1.127 121 M CB -0.560 32.100 32.600 0.100 0.000 1.376 121 M HN 0.694 nan 8.290 nan 0.000 0.465 122 R N 0.188 120.718 120.500 0.051 0.000 2.589 122 R HA 0.413 4.691 4.340 -0.105 0.000 0.293 122 R C -2.386 173.933 176.300 0.032 0.000 0.963 122 R CA -1.771 54.351 56.100 0.036 0.000 0.905 122 R CB 0.836 31.153 30.300 0.029 0.000 1.144 122 R HN -0.073 nan 8.270 nan 0.000 0.459 123 P HA -0.039 nan 4.420 nan 0.000 0.268 123 P C 0.024 177.335 177.300 0.019 0.000 1.208 123 P CA 0.211 63.324 63.100 0.022 0.000 0.777 123 P CB 0.704 32.414 31.700 0.017 0.000 0.875 124 A N 2.147 124.978 122.820 0.017 0.000 2.125 124 A HA -0.148 4.109 4.320 -0.105 0.000 0.219 124 A C 1.735 179.326 177.584 0.011 0.000 1.156 124 A CA 2.186 54.231 52.037 0.014 0.000 0.671 124 A CB -1.513 17.495 19.000 0.013 0.000 0.794 124 A HN 0.648 nan 8.150 nan 0.000 0.459 125 T N -2.956 111.604 114.554 0.010 0.000 3.065 125 T HA 0.525 4.812 4.350 -0.105 0.000 0.252 125 T C 0.910 175.615 174.700 0.008 0.000 1.099 125 T CA 0.428 62.532 62.100 0.008 0.000 1.063 125 T CB -0.385 68.487 68.868 0.007 0.000 0.948 125 T HN 0.587 nan 8.240 nan 0.000 0.506 126 A N 1.498 124.325 122.820 0.010 0.000 2.406 126 A HA 0.558 4.815 4.320 -0.105 0.000 0.243 126 A C 0.385 177.974 177.584 0.009 0.000 1.082 126 A CA -0.601 51.442 52.037 0.010 0.000 0.786 126 A CB -0.234 18.774 19.000 0.013 0.000 1.029 126 A HN 0.563 nan 8.150 nan 0.000 0.495 127 I N 0.883 121.458 120.570 0.008 0.000 2.588 127 I HA 0.067 4.174 4.170 -0.105 0.000 0.283 127 I C 0.800 176.922 176.117 0.008 0.000 1.119 127 I CA 0.552 61.856 61.300 0.007 0.000 1.419 127 I CB 0.575 38.578 38.000 0.006 0.000 1.394 127 I HN 0.792 nan 8.210 nan 0.000 0.562 128 S N 3.530 119.235 115.700 0.007 0.000 3.682 128 S HA -0.178 4.229 4.470 -0.105 0.000 0.354 128 S C 0.338 174.945 174.600 0.011 0.000 1.034 128 S CA 0.351 58.556 58.200 0.008 0.000 1.084 128 S CB -1.175 62.030 63.200 0.008 0.000 0.903 128 S HN 0.889 nan 8.310 nan 0.000 0.470 129 A N 1.428 124.255 122.820 0.012 0.000 2.540 129 A HA 0.339 4.596 4.320 -0.105 0.000 0.239 129 A C 1.295 178.888 177.584 0.016 0.000 1.061 129 A CA 0.381 52.427 52.037 0.015 0.000 0.758 129 A CB 0.252 19.261 19.000 0.014 0.000 0.991 129 A HN 0.594 nan 8.150 nan 0.000 0.502 130 D N 2.508 122.921 120.400 0.021 0.000 2.333 130 D HA -0.019 4.559 4.640 -0.105 0.000 0.208 130 D C 1.493 177.805 176.300 0.019 0.000 0.984 130 D CA 0.969 54.981 54.000 0.021 0.000 0.873 130 D CB -0.705 40.114 40.800 0.030 0.000 0.935 130 D HN 0.565 nan 8.370 nan 0.000 0.521 131 G N 2.132 110.945 108.800 0.022 0.000 2.476 131 G HA2 -0.231 3.666 3.960 -0.105 0.000 0.218 131 G HA3 -0.231 3.666 3.960 -0.105 0.000 0.218 131 G C -0.515 174.392 174.900 0.011 0.000 1.164 131 G CA 0.853 45.965 45.100 0.019 0.000 0.768 131 G HN 0.344 nan 8.290 nan 0.000 0.560 132 P HA -0.126 nan 4.420 nan 0.000 0.215 132 P C 2.003 179.304 177.300 0.001 0.000 1.157 132 P CA 1.408 64.511 63.100 0.005 0.000 0.874 132 P CB -0.097 31.605 31.700 0.004 0.000 0.790 133 M N -0.790 118.810 119.600 0.001 0.000 2.175 133 M HA -0.089 4.329 4.480 -0.105 0.000 0.264 133 M C 1.479 177.776 176.300 -0.006 0.000 1.063 133 M CA 1.745 57.044 55.300 -0.003 0.000 1.119 133 M CB -1.017 31.582 32.600 -0.003 0.000 1.377 133 M HN -0.224 nan 8.290 nan 0.000 0.415 134 N N 0.390 119.088 118.700 -0.004 0.000 2.104 134 N HA -0.160 4.517 4.740 -0.105 0.000 0.190 134 N C 1.668 177.173 175.510 -0.010 0.000 1.024 134 N CA 1.574 54.619 53.050 -0.008 0.000 0.853 134 N CB -0.773 37.713 38.487 -0.002 0.000 1.008 134 N HN 0.364 nan 8.380 nan 0.000 0.424 135 L N 1.173 122.393 121.223 -0.005 0.000 2.017 135 L HA -0.023 4.254 4.340 -0.105 0.000 0.208 135 L C 2.100 178.965 176.870 -0.009 0.000 1.073 135 L CA 1.255 56.091 54.840 -0.006 0.000 0.745 135 L CB -0.717 41.340 42.059 -0.003 0.000 0.894 135 L HN 0.121 nan 8.230 nan 0.000 0.432 136 L N -0.649 120.569 121.223 -0.008 0.000 2.042 136 L HA -0.264 4.013 4.340 -0.105 0.000 0.210 136 L C 2.561 179.424 176.870 -0.012 0.000 1.076 136 L CA 1.736 56.571 54.840 -0.009 0.000 0.749 136 L CB -0.409 41.645 42.059 -0.007 0.000 0.893 136 L HN 0.398 nan 8.230 nan 0.000 0.432 137 E N -0.542 119.649 120.200 -0.015 0.000 2.106 137 E HA -0.199 4.088 4.350 -0.105 0.000 0.192 137 E C 2.232 178.821 176.600 -0.018 0.000 0.984 137 E CA 0.984 57.371 56.400 -0.021 0.000 0.806 137 E CB -0.127 29.555 29.700 -0.029 0.000 0.750 137 E HN 0.525 nan 8.360 nan 0.000 0.458 138 A N 0.916 123.728 122.820 -0.015 0.000 1.902 138 A HA -0.142 4.115 4.320 -0.105 0.000 0.217 138 A C 2.475 180.055 177.584 -0.007 0.000 1.181 138 A CA 1.139 53.171 52.037 -0.010 0.000 0.623 138 A CB -0.579 18.414 19.000 -0.013 0.000 0.818 138 A HN 0.116 nan 8.150 nan 0.000 0.443 139 V N -0.015 119.893 119.914 -0.010 0.000 2.427 139 V HA -0.224 3.833 4.120 -0.105 0.000 0.248 139 V C 2.609 178.701 176.094 -0.003 0.000 1.051 139 V CA 2.153 64.448 62.300 -0.008 0.000 1.048 139 V CB -0.839 30.978 31.823 -0.009 0.000 0.666 139 V HN 0.655 nan 8.190 nan 0.000 0.456 140 R N 0.001 120.497 120.500 -0.006 0.000 2.081 140 R HA -0.126 4.151 4.340 -0.105 0.000 0.235 140 R C 2.229 178.532 176.300 0.005 0.000 1.131 140 R CA 1.653 57.749 56.100 -0.006 0.000 0.960 140 R CB -0.271 30.019 30.300 -0.016 0.000 0.856 140 R HN 0.391 nan 8.270 nan 0.000 0.436 141 V N 1.030 120.949 119.914 0.009 0.000 2.358 141 V HA -0.193 3.864 4.120 -0.105 0.000 0.246 141 V C 2.455 178.585 176.094 0.060 0.000 1.047 141 V CA 1.894 64.218 62.300 0.041 0.000 1.035 141 V CB -0.655 31.192 31.823 0.040 0.000 0.658 141 V HN 0.539 nan 8.190 nan 0.000 0.452 142 A N 0.284 123.125 122.820 0.034 0.000 2.019 142 A HA -0.031 4.226 4.320 -0.105 0.000 0.219 142 A C 2.219 179.817 177.584 0.023 0.000 1.164 142 A CA 1.720 53.773 52.037 0.027 0.000 0.644 142 A CB -0.763 18.240 19.000 0.005 0.000 0.805 142 A HN 0.563 nan 8.150 nan 0.000 0.449 143 G N -1.399 107.413 108.800 0.019 0.000 3.042 143 G HA2 0.096 3.993 3.960 -0.105 0.000 0.212 143 G HA3 0.096 3.993 3.960 -0.105 0.000 0.212 143 G C 0.198 175.110 174.900 0.021 0.000 1.166 143 G CA 0.236 45.345 45.100 0.015 0.000 0.767 143 G HN 0.426 nan 8.290 nan 0.000 0.546 144 D N 0.514 120.936 120.400 0.037 0.000 2.277 144 D HA 0.166 4.743 4.640 -0.105 0.000 0.249 144 D C 0.941 177.270 176.300 0.048 0.000 1.134 144 D CA -0.444 53.584 54.000 0.047 0.000 0.863 144 D CB 1.148 41.994 40.800 0.076 0.000 1.143 144 D HN -0.200 nan 8.370 nan 0.000 0.458 145 K N 2.456 122.874 120.400 0.030 0.000 2.280 145 K HA -0.167 4.090 4.320 -0.105 0.000 0.202 145 K C 1.336 177.944 176.600 0.013 0.000 1.047 145 K CA 0.856 57.153 56.287 0.018 0.000 0.942 145 K CB 0.123 32.629 32.500 0.010 0.000 0.739 145 K HN 0.426 nan 8.250 nan 0.000 0.457 146 Q N -0.176 119.645 119.800 0.034 0.000 2.482 146 Q HA 0.092 4.369 4.340 -0.105 0.000 0.209 146 Q C 1.054 177.006 176.000 -0.081 0.000 0.961 146 Q CA 0.543 56.349 55.803 0.005 0.000 0.945 146 Q CB 0.187 28.969 28.738 0.074 0.000 1.012 146 Q HN 0.039 nan 8.270 nan 0.000 0.515 147 S N -0.441 115.259 115.700 0.000 0.000 2.548 147 S HA 0.178 4.586 4.470 -0.105 0.000 0.215 147 S C 0.220 174.790 174.600 -0.050 0.000 0.976 147 S CA -0.189 57.999 58.200 -0.020 0.000 0.908 147 S CB 0.234 63.513 63.200 0.131 0.000 0.781 147 S HN 0.267 nan 8.310 nan 0.000 0.519 148 R N 0.866 121.342 120.500 -0.041 0.000 2.643 148 R HA 0.286 4.563 4.340 -0.105 0.000 0.270 148 R C 1.237 177.521 176.300 -0.027 0.000 1.061 148 R CA 0.680 56.767 56.100 -0.021 0.000 1.107 148 R CB -0.116 30.177 30.300 -0.012 0.000 0.999 148 R HN 0.324 nan 8.270 nan 0.000 0.460 149 G N 1.963 110.770 108.800 0.011 0.000 2.203 149 G HA2 -0.350 3.547 3.960 -0.105 0.000 0.263 149 G HA3 -0.350 3.547 3.960 -0.105 0.000 0.263 149 G C 0.711 175.662 174.900 0.084 0.000 1.012 149 G CA 0.580 45.713 45.100 0.055 0.000 0.749 149 G HN 0.656 nan 8.290 nan 0.000 0.512 150 R N -0.122 120.382 120.500 0.008 0.000 2.362 150 R HA 0.449 4.726 4.340 -0.105 0.000 0.227 150 R C 1.514 177.710 176.300 -0.173 0.000 0.905 150 R CA 0.589 56.663 56.100 -0.043 0.000 1.067 150 R CB 0.371 30.613 30.300 -0.096 0.000 1.078 150 R HN 1.437 nan 8.270 nan 0.000 0.516 151 G N 0.557 109.223 108.800 -0.222 0.000 2.710 151 G HA2 -0.233 3.664 3.960 -0.105 0.000 0.668 151 G HA3 -0.233 3.664 3.960 -0.105 0.000 0.668 151 G C -0.499 174.409 174.900 0.013 0.000 1.320 151 G CA -0.852 44.025 45.100 -0.371 0.000 0.860 151 G HN -0.014 nan 8.290 nan 0.000 0.538 152 V N 1.205 121.263 119.914 0.240 0.000 2.637 152 V HA 0.523 4.580 4.120 -0.105 0.000 0.296 152 V C 1.085 177.245 176.094 0.110 0.000 1.046 152 V CA 0.668 63.093 62.300 0.208 0.000 1.066 152 V CB 1.039 33.029 31.823 0.279 0.000 0.968 152 V HN 0.681 nan 8.190 nan 0.000 0.483 153 M N 4.318 123.994 119.600 0.126 0.000 2.662 153 M HA 0.624 5.041 4.480 -0.105 0.000 0.310 153 M C -1.230 175.128 176.300 0.098 0.000 1.204 153 M CA -0.840 54.514 55.300 0.089 0.000 0.891 153 M CB 2.425 35.087 32.600 0.105 0.000 1.732 153 M HN 0.281 nan 8.290 nan 0.000 0.467 154 V N 2.376 122.310 119.914 0.032 0.000 2.407 154 V HA 0.467 4.524 4.120 -0.105 0.000 0.291 154 V C -0.682 175.386 176.094 -0.043 0.000 1.018 154 V CA -0.754 61.528 62.300 -0.030 0.000 0.842 154 V CB 1.782 33.505 31.823 -0.167 0.000 0.996 154 V HN 0.621 nan 8.190 nan 0.000 0.426 155 V N 6.736 126.625 119.914 -0.042 0.000 2.417 155 V HA 0.658 4.715 4.120 -0.105 0.000 0.291 155 V C -0.286 175.760 176.094 -0.080 0.000 1.024 155 V CA -0.446 61.824 62.300 -0.050 0.000 0.861 155 V CB 1.606 33.416 31.823 -0.022 0.000 0.985 155 V HN 0.781 nan 8.190 nan 0.000 0.436 156 I N 4.093 124.613 120.570 -0.083 0.000 2.771 156 I HA 0.357 4.464 4.170 -0.105 0.000 0.291 156 I C -0.208 175.884 176.117 -0.042 0.000 1.527 156 I CA -0.372 60.894 61.300 -0.058 0.000 1.024 156 I CB 1.862 39.813 38.000 -0.081 0.000 1.388 156 I HN 0.709 nan 8.210 nan 0.000 0.447 157 N N 4.918 123.605 118.700 -0.021 0.000 2.738 157 N HA -0.198 4.480 4.740 -0.105 0.000 0.249 157 N C -0.034 175.428 175.510 -0.080 0.000 1.047 157 N CA 1.610 54.644 53.050 -0.026 0.000 0.707 157 N CB -0.763 37.730 38.487 0.010 0.000 0.937 157 N HN 0.855 nan 8.380 nan 0.000 0.545 158 D N -3.082 117.269 120.400 -0.081 0.000 3.046 158 D HA -0.230 4.347 4.640 -0.105 0.000 0.210 158 D C -0.411 175.786 176.300 -0.171 0.000 1.124 158 D CA 1.257 55.196 54.000 -0.101 0.000 0.986 158 D CB -0.517 40.232 40.800 -0.086 0.000 1.118 158 D HN 0.555 nan 8.370 nan 0.000 0.416 159 R N 0.172 120.531 120.500 -0.234 0.000 2.664 159 R HA 0.710 4.987 4.340 -0.105 0.000 0.286 159 R C 0.378 176.555 176.300 -0.205 0.000 0.967 159 R CA -0.705 55.161 56.100 -0.390 0.000 0.933 159 R CB 1.278 31.052 30.300 -0.876 0.000 1.146 159 R HN 0.073 nan 8.270 nan 0.000 0.468 160 I N 1.055 121.551 120.570 -0.123 0.000 2.382 160 I HA 0.396 4.503 4.170 -0.105 0.000 0.285 160 I C 0.505 176.725 176.117 0.171 0.000 1.007 160 I CA -0.568 60.746 61.300 0.023 0.000 1.142 160 I CB 2.040 40.059 38.000 0.031 0.000 1.289 160 I HN 0.579 nan 8.210 nan 0.000 0.453 161 G N 3.152 112.061 108.800 0.183 0.000 2.453 161 G HA2 0.462 4.360 3.960 -0.105 0.000 0.323 161 G HA3 0.462 4.360 3.960 -0.105 0.000 0.323 161 G C -0.898 174.075 174.900 0.120 0.000 1.198 161 G CA -0.450 44.797 45.100 0.245 0.000 0.959 161 G HN 0.462 nan 8.290 nan 0.000 0.482 162 S N -0.038 115.717 115.700 0.092 0.000 2.545 162 S HA 0.443 4.851 4.470 -0.105 0.000 0.275 162 S C 1.652 176.165 174.600 -0.146 0.000 1.299 162 S CA 0.225 58.396 58.200 -0.049 0.000 1.048 162 S CB 1.126 64.264 63.200 -0.104 0.000 0.938 162 S HN 1.152 nan 8.310 nan 0.000 0.496 163 A N 4.545 127.207 122.820 -0.263 0.000 2.019 163 A HA -0.077 4.181 4.320 -0.105 0.000 0.219 163 A C 2.054 179.484 177.584 -0.257 0.000 1.164 163 A CA 1.729 53.621 52.037 -0.242 0.000 0.644 163 A CB -0.549 18.301 19.000 -0.250 0.000 0.805 163 A HN 0.852 nan 8.150 nan 0.000 0.449 164 R N -1.667 118.501 120.500 -0.553 0.000 2.148 164 R HA -0.052 4.225 4.340 -0.105 0.000 0.223 164 R C 1.081 177.016 176.300 -0.608 0.000 1.088 164 R CA 1.671 57.390 56.100 -0.635 0.000 0.985 164 R CB -0.490 29.411 30.300 -0.664 0.000 0.880 164 R HN 0.542 nan 8.270 nan 0.000 0.451 165 Y N -1.346 118.797 120.300 -0.261 0.000 2.535 165 Y HA 0.340 4.828 4.550 -0.104 0.000 0.264 165 Y C 0.485 176.271 175.900 -0.190 0.000 1.087 165 Y CA -1.447 56.501 58.100 -0.253 0.000 1.285 165 Y CB -0.204 38.164 38.460 -0.154 0.000 1.200 165 Y HN -0.079 nan 8.280 nan 0.000 0.514 166 I N 0.573 121.185 120.570 0.069 0.000 2.754 166 I HA 0.271 4.378 4.170 -0.105 0.000 0.285 166 I C 0.440 176.676 176.117 0.198 0.000 1.166 166 I CA 0.667 62.050 61.300 0.140 0.000 1.417 166 I CB 0.736 38.842 38.000 0.176 0.000 1.382 166 I HN 0.095 nan 8.210 nan 0.000 0.588 167 T N 6.008 120.696 114.554 0.223 0.000 2.840 167 T HA 0.293 4.580 4.350 -0.105 0.000 0.317 167 T C -1.110 173.595 174.700 0.009 0.000 1.401 167 T CA -0.946 61.264 62.100 0.183 0.000 1.028 167 T CB 0.831 69.752 68.868 0.089 0.000 1.317 167 T HN 0.631 nan 8.240 nan 0.000 0.495 168 K N 2.264 122.544 120.400 -0.199 0.000 2.310 168 K HA 0.317 4.574 4.320 -0.105 0.000 0.290 168 K C 1.323 177.749 176.600 -0.290 0.000 1.077 168 K CA 0.131 56.045 56.287 -0.620 0.000 0.922 168 K CB 0.357 32.497 32.500 -0.600 0.000 1.057 168 K HN 0.742 nan 8.250 nan 0.000 0.479 169 T N 0.511 114.915 114.554 -0.249 0.000 3.057 169 T HA 0.047 4.334 4.350 -0.105 0.000 0.254 169 T C 0.524 175.157 174.700 -0.112 0.000 1.094 169 T CA -0.078 61.943 62.100 -0.131 0.000 1.088 169 T CB 0.064 68.882 68.868 -0.083 0.000 0.934 169 T HN 0.424 nan 8.240 nan 0.000 0.497 170 N N -0.096 118.519 118.700 -0.143 0.000 2.238 170 N HA 0.556 5.234 4.740 -0.105 0.000 0.302 170 N C 1.005 176.453 175.510 -0.102 0.000 1.072 170 N CA 0.135 53.127 53.050 -0.096 0.000 0.792 170 N CB 2.201 40.646 38.487 -0.070 0.000 1.425 170 N HN 0.096 nan 8.380 nan 0.000 0.478 171 A N 2.061 124.840 122.820 -0.069 0.000 1.908 171 A HA -0.089 4.168 4.320 -0.105 0.000 0.218 171 A C 1.068 178.625 177.584 -0.044 0.000 1.181 171 A CA 2.061 54.064 52.037 -0.057 0.000 0.627 171 A CB -0.135 18.841 19.000 -0.041 0.000 0.818 171 A HN 0.666 nan 8.150 nan 0.000 0.445 172 S N -1.518 114.161 115.700 -0.034 0.000 2.960 172 S HA 0.178 4.585 4.470 -0.105 0.000 0.256 172 S C 0.311 174.908 174.600 -0.006 0.000 1.017 172 S CA 0.128 58.318 58.200 -0.016 0.000 1.144 172 S CB -0.149 63.045 63.200 -0.009 0.000 1.109 172 S HN 0.732 nan 8.310 nan 0.000 0.638 173 T N -0.214 114.333 114.554 -0.012 0.000 2.934 173 T HA 0.629 4.916 4.350 -0.105 0.000 0.283 173 T C 1.179 175.893 174.700 0.023 0.000 1.005 173 T CA -0.867 61.235 62.100 0.004 0.000 1.041 173 T CB 0.785 69.653 68.868 0.000 0.000 1.042 173 T HN 0.044 nan 8.240 nan 0.000 0.505 174 L N 0.611 121.856 121.223 0.036 0.000 2.141 174 L HA 0.004 4.281 4.340 -0.105 0.000 0.209 174 L C 1.971 178.891 176.870 0.083 0.000 1.094 174 L CA 1.261 56.137 54.840 0.061 0.000 0.763 174 L CB -0.412 41.674 42.059 0.046 0.000 0.908 174 L HN 0.817 nan 8.230 nan 0.000 0.437 175 D N -1.942 118.495 120.400 0.062 0.000 2.370 175 D HA -0.089 4.488 4.640 -0.105 0.000 0.230 175 D C 1.643 177.993 176.300 0.083 0.000 1.143 175 D CA 0.305 54.353 54.000 0.081 0.000 0.834 175 D CB 0.080 40.916 40.800 0.060 0.000 0.944 175 D HN 0.033 nan 8.370 nan 0.000 0.504 176 T N -0.203 114.374 114.554 0.038 0.000 2.759 176 T HA -0.144 4.143 4.350 -0.105 0.000 0.269 176 T C 0.322 174.942 174.700 -0.133 0.000 1.042 176 T CA 0.662 62.709 62.100 -0.088 0.000 1.140 176 T CB -0.452 68.285 68.868 -0.219 0.000 0.864 176 T HN 0.083 nan 8.240 nan 0.000 0.455 177 F N 2.561 122.561 119.950 0.083 0.000 2.466 177 F HA 0.498 4.963 4.527 -0.104 0.000 0.363 177 F C 0.753 176.667 175.800 0.191 0.000 1.109 177 F CA -0.390 57.677 58.000 0.112 0.000 1.161 177 F CB 0.429 39.496 39.000 0.112 0.000 1.117 177 F HN -0.016 nan 8.300 nan 0.000 0.539 178 R N 1.646 122.277 120.500 0.219 0.000 2.764 178 R HA 0.820 5.097 4.340 -0.105 0.000 0.270 178 R C -1.324 174.942 176.300 -0.058 0.000 1.014 178 R CA -1.143 55.003 56.100 0.077 0.000 0.904 178 R CB 1.806 32.124 30.300 0.030 0.000 1.236 178 R HN 0.464 nan 8.270 nan 0.000 0.466 179 A N 1.464 124.136 122.820 -0.247 0.000 2.763 179 A HA 0.305 4.562 4.320 -0.105 0.000 0.325 179 A C -0.226 177.211 177.584 -0.246 0.000 1.209 179 A CA -0.702 51.212 52.037 -0.206 0.000 0.764 179 A CB 0.043 18.927 19.000 -0.193 0.000 1.120 179 A HN 0.736 nan 8.150 nan 0.000 0.463 180 N N 1.093 119.691 118.700 -0.170 0.000 2.037 180 N HA -0.196 4.481 4.740 -0.105 0.000 0.196 180 N C 1.124 176.542 175.510 -0.154 0.000 1.034 180 N CA 1.963 54.926 53.050 -0.143 0.000 0.861 180 N CB 0.182 38.610 38.487 -0.098 0.000 1.039 180 N HN 0.730 nan 8.380 nan 0.000 0.427 181 E N 0.383 120.480 120.200 -0.171 0.000 2.250 181 E HA -0.029 4.258 4.350 -0.105 0.000 0.192 181 E C 1.157 177.616 176.600 -0.235 0.000 0.986 181 E CA 0.527 56.821 56.400 -0.177 0.000 0.849 181 E CB 0.086 29.686 29.700 -0.166 0.000 0.797 181 E HN 0.461 nan 8.360 nan 0.000 0.482 182 E N 0.051 120.057 120.200 -0.324 0.000 2.415 182 E HA 0.215 4.502 4.350 -0.105 0.000 0.197 182 E C 0.873 177.323 176.600 -0.249 0.000 1.007 182 E CA 0.500 56.656 56.400 -0.406 0.000 0.890 182 E CB 0.491 29.679 29.700 -0.854 0.000 0.891 182 E HN 0.224 nan 8.360 nan 0.000 0.496 183 G N 0.122 108.763 108.800 -0.265 0.000 2.750 183 G HA2 -0.284 3.613 3.960 -0.105 0.000 0.228 183 G HA3 -0.284 3.613 3.960 -0.105 0.000 0.228 183 G C -0.882 173.849 174.900 -0.281 0.000 1.367 183 G CA -0.428 44.504 45.100 -0.280 0.000 0.871 183 G HN 0.114 nan 8.290 nan 0.000 0.560 184 Y N -0.658 119.673 120.300 0.053 0.000 2.419 184 Y HA 0.604 5.091 4.550 -0.105 0.000 0.328 184 Y C 1.776 177.738 175.900 0.104 0.000 1.162 184 Y CA -0.782 57.364 58.100 0.077 0.000 1.174 184 Y CB 1.279 39.773 38.460 0.057 0.000 1.228 184 Y HN 0.412 nan 8.280 nan 0.000 0.473 185 L N 1.078 122.487 121.223 0.309 0.000 2.093 185 L HA 0.078 4.355 4.340 -0.105 0.000 0.208 185 L C 1.057 178.112 176.870 0.308 0.000 1.085 185 L CA 1.351 56.365 54.840 0.289 0.000 0.755 185 L CB -0.350 41.889 42.059 0.300 0.000 0.904 185 L HN 0.864 nan 8.230 nan 0.000 0.435 186 G N -1.338 107.585 108.800 0.204 0.000 2.548 186 G HA2 0.494 4.392 3.960 -0.105 0.000 0.301 186 G HA3 0.494 4.392 3.960 -0.105 0.000 0.301 186 G C -1.749 173.130 174.900 -0.036 0.000 1.349 186 G CA 0.112 45.239 45.100 0.045 0.000 0.792 186 G HN -0.113 nan 8.290 nan 0.000 0.481 187 V N -2.449 117.425 119.914 -0.066 0.000 3.078 187 V HA 0.857 4.914 4.120 -0.105 0.000 0.311 187 V C -0.813 175.265 176.094 -0.027 0.000 1.138 187 V CA -1.215 61.036 62.300 -0.083 0.000 1.007 187 V CB 1.835 33.610 31.823 -0.080 0.000 1.045 187 V HN 0.811 nan 8.190 nan 0.000 0.432 188 I N 4.139 124.684 120.570 -0.041 0.000 2.382 188 I HA 0.597 4.704 4.170 -0.105 0.000 0.285 188 I C -1.073 175.063 176.117 0.032 0.000 1.007 188 I CA -0.416 60.887 61.300 0.004 0.000 1.142 188 I CB 1.602 39.574 38.000 -0.045 0.000 1.289 188 I HN 0.394 nan 8.210 nan 0.000 0.453 189 I N 4.678 125.322 120.570 0.124 0.000 2.569 189 I HA 0.358 4.465 4.170 -0.105 0.000 0.290 189 I C 0.885 177.080 176.117 0.129 0.000 1.088 189 I CA -0.500 60.851 61.300 0.084 0.000 1.047 189 I CB 1.467 39.472 38.000 0.009 0.000 1.237 189 I HN 0.855 nan 8.210 nan 0.000 0.421 190 G N 5.409 114.247 108.800 0.062 0.000 2.273 190 G HA2 -0.330 3.567 3.960 -0.105 0.000 0.280 190 G HA3 -0.330 3.567 3.960 -0.105 0.000 0.280 190 G C 0.549 175.474 174.900 0.041 0.000 1.047 190 G CA 0.686 45.819 45.100 0.055 0.000 0.869 190 G HN 0.944 nan 8.290 nan 0.000 0.502 191 N N -2.150 116.565 118.700 0.024 0.000 2.741 191 N HA -0.230 4.447 4.740 -0.105 0.000 0.250 191 N C 0.391 175.888 175.510 -0.022 0.000 1.115 191 N CA 1.311 54.361 53.050 -0.000 0.000 0.724 191 N CB -0.351 38.134 38.487 -0.003 0.000 1.090 191 N HN 0.980 nan 8.380 nan 0.000 0.558 192 R N 0.906 121.392 120.500 -0.022 0.000 2.686 192 R HA 0.584 4.861 4.340 -0.105 0.000 0.283 192 R C -1.150 175.030 176.300 -0.199 0.000 0.978 192 R CA -0.580 55.437 56.100 -0.139 0.000 0.897 192 R CB 1.287 31.463 30.300 -0.206 0.000 1.192 192 R HN 0.069 nan 8.270 nan 0.000 0.457 193 I N 4.224 124.622 120.570 -0.286 0.000 2.331 193 I HA 0.232 4.339 4.170 -0.105 0.000 0.292 193 I C -0.905 174.953 176.117 -0.432 0.000 0.998 193 I CA -0.653 60.468 61.300 -0.298 0.000 1.267 193 I CB 1.044 38.867 38.000 -0.296 0.000 1.386 193 I HN 0.593 nan 8.210 nan 0.000 0.476 194 Y N 5.922 126.096 120.300 -0.210 0.000 2.575 194 Y HA 0.355 4.843 4.550 -0.105 0.000 0.326 194 Y C -0.488 175.328 175.900 -0.141 0.000 0.979 194 Y CA -0.669 57.363 58.100 -0.113 0.000 1.286 194 Y CB 0.387 38.810 38.460 -0.063 0.000 1.093 194 Y HN 0.355 nan 8.280 nan 0.000 0.501 195 Y N 2.303 122.671 120.300 0.113 0.000 2.319 195 Y HA 0.114 4.601 4.550 -0.106 0.000 0.328 195 Y C 1.154 177.118 175.900 0.106 0.000 1.133 195 Y CA 0.054 58.212 58.100 0.096 0.000 1.265 195 Y CB 1.121 39.616 38.460 0.059 0.000 1.218 195 Y HN 0.632 nan 8.280 nan 0.000 0.508 196 Q N 1.135 121.106 119.800 0.285 0.000 2.511 196 Q HA 0.203 4.480 4.340 -0.105 0.000 0.236 196 Q C -0.211 175.887 176.000 0.164 0.000 0.893 196 Q CA 0.248 56.166 55.803 0.192 0.000 0.947 196 Q CB 0.711 29.544 28.738 0.158 0.000 1.110 196 Q HN 0.576 nan 8.270 nan 0.000 0.591 197 N N 0.290 119.101 118.700 0.185 0.000 2.509 197 N HA 0.459 5.136 4.740 -0.105 0.000 0.280 197 N C -1.191 174.397 175.510 0.131 0.000 1.306 197 N CA -0.511 52.624 53.050 0.142 0.000 0.782 197 N CB 1.951 40.520 38.487 0.137 0.000 1.493 197 N HN -0.072 nan 8.380 nan 0.000 0.498 198 R N 0.949 121.512 120.500 0.105 0.000 2.538 198 R HA 0.443 4.720 4.340 -0.105 0.000 0.292 198 R C -0.113 176.262 176.300 0.125 0.000 1.008 198 R CA -0.685 55.468 56.100 0.089 0.000 0.896 198 R CB 2.003 32.336 30.300 0.055 0.000 1.187 198 R HN 0.630 nan 8.270 nan 0.000 0.440 199 I N -0.846 119.812 120.570 0.145 0.000 2.696 199 I HA 0.167 4.274 4.170 -0.105 0.000 0.284 199 I C 0.003 176.220 176.117 0.168 0.000 1.129 199 I CA 0.125 61.538 61.300 0.189 0.000 1.410 199 I CB 0.718 38.787 38.000 0.116 0.000 1.399 199 I HN 0.430 nan 8.210 nan 0.000 0.579 200 D N 5.257 125.760 120.400 0.172 0.000 3.139 200 D HA 0.300 4.878 4.640 -0.105 0.000 0.268 200 D C -0.740 175.623 176.300 0.105 0.000 1.322 200 D CA -0.080 53.990 54.000 0.116 0.000 0.940 200 D CB 0.159 41.017 40.800 0.097 0.000 1.050 200 D HN 0.417 nan 8.370 nan 0.000 0.503 201 K N 0.298 120.762 120.400 0.107 0.000 2.512 201 K HA 0.402 4.659 4.320 -0.105 0.000 0.263 201 K C -0.276 176.326 176.600 0.004 0.000 0.966 201 K CA -0.811 55.514 56.287 0.063 0.000 0.851 201 K CB 1.832 34.400 32.500 0.114 0.000 1.395 201 K HN 0.084 nan 8.250 nan 0.000 0.440 202 L N 2.363 123.473 121.223 -0.189 0.000 2.397 202 L HA 0.290 4.567 4.340 -0.105 0.000 0.271 202 L C 0.162 176.951 176.870 -0.136 0.000 1.148 202 L CA 0.076 54.708 54.840 -0.346 0.000 0.825 202 L CB 0.120 41.753 42.059 -0.710 0.000 1.117 202 L HN 0.783 nan 8.230 nan 0.000 0.456 203 H N -1.205 117.783 119.070 -0.136 0.000 2.917 203 H HA 0.338 4.831 4.556 -0.105 0.000 0.299 203 H C 0.285 175.498 175.328 -0.192 0.000 1.418 203 H CA -0.464 55.436 56.048 -0.247 0.000 1.138 203 H CB 0.403 29.784 29.762 -0.634 0.000 1.830 203 H HN 0.661 nan 8.280 nan 0.000 0.514 204 T N -1.926 112.614 114.554 -0.022 0.000 9.697 204 T HA -0.422 3.865 4.350 -0.105 0.000 0.301 204 T C 1.873 176.550 174.700 -0.038 0.000 1.577 204 T CA 4.153 66.255 62.100 0.003 0.000 1.753 204 T CB -2.526 66.405 68.868 0.105 0.000 2.069 204 T HN 1.578 nan 8.240 nan 0.000 0.499 205 T N 0.291 114.819 114.554 -0.043 0.000 2.946 205 T HA -0.025 4.262 4.350 -0.105 0.000 0.271 205 T C 1.678 176.323 174.700 -0.092 0.000 1.104 205 T CA 1.489 63.552 62.100 -0.060 0.000 1.114 205 T CB -0.478 68.361 68.868 -0.050 0.000 0.867 205 T HN 0.827 nan 8.240 nan 0.000 0.513 206 R N 0.766 121.182 120.500 -0.140 0.000 2.546 206 R HA 0.375 4.652 4.340 -0.105 0.000 0.320 206 R C 0.339 176.583 176.300 -0.095 0.000 1.021 206 R CA -0.169 55.847 56.100 -0.141 0.000 1.088 206 R CB 0.592 30.768 30.300 -0.206 0.000 1.278 206 R HN 0.285 nan 8.270 nan 0.000 0.557 207 S N 0.610 116.284 115.700 -0.044 0.000 2.541 207 S HA 0.158 4.565 4.470 -0.105 0.000 0.283 207 S C 1.232 175.741 174.600 -0.151 0.000 1.196 207 S CA -0.788 57.434 58.200 0.037 0.000 1.062 207 S CB 1.597 64.845 63.200 0.080 0.000 1.009 207 S HN 0.152 nan 8.310 nan 0.000 0.502 208 V N 2.495 122.179 119.914 -0.384 0.000 3.623 208 V HA 0.441 4.498 4.120 -0.105 0.000 0.271 208 V C -0.216 175.523 176.094 -0.591 0.000 1.248 208 V CA 0.061 62.073 62.300 -0.479 0.000 1.156 208 V CB -1.331 30.199 31.823 -0.489 0.000 0.870 208 V HN 0.629 nan 8.190 nan 0.000 0.453 209 F N 1.617 121.402 119.950 -0.275 0.000 2.411 209 F HA 0.699 5.163 4.527 -0.105 0.000 0.350 209 F C 0.262 175.935 175.800 -0.212 0.000 1.114 209 F CA -0.938 56.883 58.000 -0.298 0.000 1.135 209 F CB 0.742 39.469 39.000 -0.455 0.000 1.120 209 F HN 0.005 nan 8.300 nan 0.000 0.495 210 D N 2.220 122.626 120.400 0.010 0.000 2.757 210 D HA 0.338 4.915 4.640 -0.105 0.000 0.249 210 D C -0.145 176.161 176.300 0.010 0.000 1.168 210 D CA -0.284 53.711 54.000 -0.007 0.000 0.870 210 D CB 2.296 43.086 40.800 -0.015 0.000 1.411 210 D HN 0.337 nan 8.370 nan 0.000 0.525 211 V N 1.420 121.345 119.914 0.018 0.000 3.099 211 V HA 0.442 4.499 4.120 -0.105 0.000 0.356 211 V C 0.555 176.687 176.094 0.063 0.000 1.364 211 V CA -0.552 61.780 62.300 0.053 0.000 1.229 211 V CB -0.679 31.207 31.823 0.106 0.000 1.227 211 V HN 0.245 nan 8.190 nan 0.000 0.493 212 R N 1.578 122.104 120.500 0.043 0.000 2.370 212 R HA 0.557 4.834 4.340 -0.105 0.000 0.309 212 R C 1.423 177.746 176.300 0.039 0.000 1.059 212 R CA 0.834 56.958 56.100 0.041 0.000 0.981 212 R CB 0.663 30.980 30.300 0.028 0.000 0.972 212 R HN 0.652 nan 8.270 nan 0.000 0.437 213 G N 2.280 111.106 108.800 0.042 0.000 2.254 213 G HA2 -0.254 3.643 3.960 -0.105 0.000 0.225 213 G HA3 -0.254 3.643 3.960 -0.105 0.000 0.225 213 G C 0.190 175.115 174.900 0.041 0.000 1.003 213 G CA -0.550 44.572 45.100 0.037 0.000 0.622 213 G HN 0.404 nan 8.290 nan 0.000 0.507 214 L N 1.466 122.719 121.223 0.051 0.000 2.439 214 L HA 0.506 4.783 4.340 -0.105 0.000 0.269 214 L C 1.826 178.729 176.870 0.055 0.000 1.179 214 L CA 0.756 55.629 54.840 0.055 0.000 0.828 214 L CB 1.029 43.130 42.059 0.069 0.000 1.106 214 L HN 0.412 nan 8.230 nan 0.000 0.467 215 T N -3.769 110.813 114.554 0.047 0.000 2.986 215 T HA 0.161 4.448 4.350 -0.105 0.000 0.264 215 T C 0.382 175.105 174.700 0.038 0.000 0.964 215 T CA 0.183 62.307 62.100 0.040 0.000 0.895 215 T CB 0.345 69.231 68.868 0.031 0.000 1.163 215 T HN 0.633 nan 8.240 nan 0.000 0.517 216 S N 0.401 116.128 115.700 0.044 0.000 2.607 216 S HA 0.821 5.228 4.470 -0.105 0.000 0.273 216 S C -1.417 173.216 174.600 0.055 0.000 1.148 216 S CA -0.981 57.245 58.200 0.042 0.000 0.833 216 S CB 1.796 65.017 63.200 0.035 0.000 1.130 216 S HN 0.277 nan 8.310 nan 0.000 0.470 217 L N 0.724 121.980 121.223 0.055 0.000 2.333 217 L HA 0.659 4.937 4.340 -0.105 0.000 0.263 217 L C -2.505 174.399 176.870 0.056 0.000 1.014 217 L CA -2.363 52.518 54.840 0.067 0.000 0.820 217 L CB 1.652 43.766 42.059 0.092 0.000 1.352 217 L HN 0.515 nan 8.230 nan 0.000 0.421 218 P HA 0.123 nan 4.420 nan 0.000 0.269 218 P C -1.084 176.250 177.300 0.055 0.000 1.209 218 P CA -0.334 62.798 63.100 0.054 0.000 0.776 218 P CB 0.424 32.158 31.700 0.056 0.000 0.876 219 K N 1.413 121.845 120.400 0.054 0.000 2.339 219 K HA 0.355 4.612 4.320 -0.105 0.000 0.286 219 K C -0.897 175.737 176.600 0.058 0.000 1.050 219 K CA -0.280 56.039 56.287 0.054 0.000 0.956 219 K CB 0.440 32.974 32.500 0.056 0.000 0.990 219 K HN 0.176 nan 8.250 nan 0.000 0.475 220 V N 4.016 123.964 119.914 0.058 0.000 2.577 220 V HA 0.221 4.278 4.120 -0.105 0.000 0.303 220 V C -0.678 175.449 176.094 0.054 0.000 1.042 220 V CA -0.967 61.370 62.300 0.063 0.000 0.872 220 V CB 1.953 33.822 31.823 0.078 0.000 0.998 220 V HN 0.745 nan 8.190 nan 0.000 0.423 221 D N 3.256 123.685 120.400 0.048 0.000 2.374 221 D HA 0.666 5.243 4.640 -0.105 0.000 0.239 221 D C -0.628 175.696 176.300 0.040 0.000 0.991 221 D CA -0.297 53.723 54.000 0.033 0.000 0.960 221 D CB 2.717 43.522 40.800 0.010 0.000 1.284 221 D HN 0.330 nan 8.370 nan 0.000 0.512 222 I N 1.340 121.932 120.570 0.036 0.000 2.406 222 I HA 0.326 4.433 4.170 -0.105 0.000 0.290 222 I C -0.526 175.620 176.117 0.047 0.000 0.999 222 I CA -0.613 60.721 61.300 0.056 0.000 1.124 222 I CB 1.542 39.584 38.000 0.070 0.000 1.289 222 I HN 0.011 nan 8.210 nan 0.000 0.441 223 L N 5.669 126.929 121.223 0.063 0.000 2.346 223 L HA 0.476 4.754 4.340 -0.105 0.000 0.274 223 L C -0.930 176.062 176.870 0.203 0.000 1.007 223 L CA -0.904 53.974 54.840 0.064 0.000 0.818 223 L CB 2.048 44.022 42.059 -0.140 0.000 1.284 223 L HN 0.424 nan 8.230 nan 0.000 0.424 224 Y N 0.520 120.879 120.300 0.098 0.000 2.335 224 Y HA 0.570 5.057 4.550 -0.105 0.000 0.323 224 Y C 0.569 176.634 175.900 0.275 0.000 1.224 224 Y CA -0.340 57.842 58.100 0.136 0.000 1.241 224 Y CB 1.903 40.446 38.460 0.140 0.000 1.235 224 Y HN 0.510 nan 8.280 nan 0.000 0.492 225 G N 3.884 112.596 108.800 -0.147 0.000 2.417 225 G HA2 0.535 4.432 3.960 -0.105 0.000 0.320 225 G HA3 0.535 4.432 3.960 -0.105 0.000 0.320 225 G C -2.105 172.863 174.900 0.112 0.000 1.204 225 G CA -0.398 44.702 45.100 -0.000 0.000 0.923 225 G HN 0.667 nan 8.290 nan 0.000 0.466 226 Y N -1.462 118.865 120.300 0.045 0.000 2.779 226 Y HA 0.517 5.004 4.550 -0.105 0.000 0.340 226 Y C -0.311 175.630 175.900 0.069 0.000 1.252 226 Y CA -1.633 56.505 58.100 0.062 0.000 1.072 226 Y CB 0.559 39.110 38.460 0.152 0.000 1.343 226 Y HN 0.482 nan 8.280 nan 0.000 0.450 227 Q N 1.735 121.642 119.800 0.178 0.000 2.300 227 Q HA 0.127 4.404 4.340 -0.105 0.000 0.280 227 Q C -0.663 175.364 176.000 0.045 0.000 1.033 227 Q CA 1.311 57.161 55.803 0.079 0.000 0.903 227 Q CB 0.080 28.881 28.738 0.105 0.000 1.195 227 Q HN 0.754 nan 8.270 nan 0.000 0.386 228 D N 0.988 121.366 120.400 -0.037 0.000 3.068 228 D HA -0.133 4.444 4.640 -0.105 0.000 0.218 228 D C -0.757 175.436 176.300 -0.178 0.000 1.145 228 D CA 1.124 55.100 54.000 -0.039 0.000 0.896 228 D CB -0.895 39.946 40.800 0.068 0.000 1.105 228 D HN 0.741 nan 8.370 nan 0.000 0.423 229 D N 0.721 120.847 120.400 -0.458 0.000 2.458 229 D HA 0.175 4.752 4.640 -0.105 0.000 0.243 229 D C -2.122 174.024 176.300 -0.256 0.000 1.146 229 D CA -0.862 52.733 54.000 -0.675 0.000 0.877 229 D CB 0.405 40.770 40.800 -0.726 0.000 1.176 229 D HN 0.111 nan 8.370 nan 0.000 0.461 230 P HA 0.109 nan 4.420 nan 0.000 0.284 230 P C 0.255 177.454 177.300 -0.169 0.000 1.253 230 P CA -0.386 62.588 63.100 -0.210 0.000 0.800 230 P CB 1.596 33.008 31.700 -0.479 0.000 0.961 231 E N 2.808 122.984 120.200 -0.039 0.000 2.158 231 E HA -0.190 4.097 4.350 -0.105 0.000 0.191 231 E C 1.426 178.096 176.600 0.116 0.000 0.982 231 E CA 0.749 57.190 56.400 0.069 0.000 0.823 231 E CB -0.457 29.264 29.700 0.035 0.000 0.766 231 E HN 0.545 nan 8.360 nan 0.000 0.468 232 Y N -0.048 120.325 120.300 0.122 0.000 2.403 232 Y HA -0.093 4.394 4.550 -0.105 0.000 0.291 232 Y C 1.705 177.666 175.900 0.102 0.000 1.143 232 Y CA 0.669 58.830 58.100 0.102 0.000 1.257 232 Y CB -0.587 37.916 38.460 0.070 0.000 0.984 232 Y HN -0.010 nan 8.280 nan 0.000 0.550 233 L N -1.033 120.019 121.223 -0.285 0.000 2.141 233 L HA -0.168 4.109 4.340 -0.105 0.000 0.209 233 L C 2.005 178.818 176.870 -0.095 0.000 1.094 233 L CA 1.264 55.999 54.840 -0.175 0.000 0.763 233 L CB -0.617 41.243 42.059 -0.332 0.000 0.908 233 L HN 0.233 nan 8.230 nan 0.000 0.437 234 Y N 0.047 120.326 120.300 -0.035 0.000 2.200 234 Y HA -0.226 4.261 4.550 -0.104 0.000 0.290 234 Y C 2.517 178.440 175.900 0.038 0.000 1.137 234 Y CA 1.137 59.235 58.100 -0.003 0.000 1.163 234 Y CB -0.334 38.107 38.460 -0.032 0.000 0.988 234 Y HN 0.206 nan 8.280 nan 0.000 0.518 235 D N -0.089 120.443 120.400 0.220 0.000 2.123 235 D HA -0.203 4.374 4.640 -0.105 0.000 0.196 235 D C 2.280 178.683 176.300 0.171 0.000 0.992 235 D CA 1.470 55.574 54.000 0.173 0.000 0.833 235 D CB -0.400 40.503 40.800 0.170 0.000 0.954 235 D HN 0.364 nan 8.370 nan 0.000 0.455 236 A N 1.411 124.339 122.820 0.180 0.000 1.883 236 A HA -0.111 4.147 4.320 -0.105 0.000 0.217 236 A C 2.377 180.082 177.584 0.202 0.000 1.186 236 A CA 2.437 54.589 52.037 0.192 0.000 0.624 236 A CB -0.715 18.364 19.000 0.132 0.000 0.822 236 A HN 0.259 nan 8.150 nan 0.000 0.444 237 A N -0.056 122.828 122.820 0.106 0.000 1.877 237 A HA -0.079 4.178 4.320 -0.105 0.000 0.216 237 A C 2.125 179.793 177.584 0.142 0.000 1.186 237 A CA 1.520 53.611 52.037 0.089 0.000 0.620 237 A CB -0.663 18.354 19.000 0.028 0.000 0.822 237 A HN 0.504 nan 8.150 nan 0.000 0.443 238 I N -0.355 120.295 120.570 0.134 0.000 2.208 238 I HA -0.349 3.758 4.170 -0.105 0.000 0.245 238 I C 2.717 178.899 176.117 0.108 0.000 1.097 238 I CA 1.678 63.046 61.300 0.113 0.000 1.363 238 I CB -0.532 37.529 38.000 0.102 0.000 1.051 238 I HN 0.449 nan 8.210 nan 0.000 0.413 239 Q N -0.203 119.680 119.800 0.138 0.000 2.226 239 Q HA -0.210 4.067 4.340 -0.105 0.000 0.204 239 Q C 1.198 177.177 176.000 -0.035 0.000 0.975 239 Q CA 1.287 57.130 55.803 0.067 0.000 0.866 239 Q CB -0.153 28.637 28.738 0.087 0.000 0.915 239 Q HN 0.630 nan 8.270 nan 0.000 0.440 240 H N -1.214 117.878 119.070 0.037 0.000 2.519 240 H HA 0.245 4.738 4.556 -0.105 0.000 0.289 240 H C 0.635 175.981 175.328 0.031 0.000 1.040 240 H CA 0.449 56.516 56.048 0.032 0.000 1.165 240 H CB 0.421 30.202 29.762 0.031 0.000 1.462 240 H HN 0.360 nan 8.280 nan 0.000 0.555 241 G N 1.033 109.890 108.800 0.096 0.000 2.246 241 G HA2 -0.280 3.618 3.960 -0.105 0.000 0.273 241 G HA3 -0.280 3.618 3.960 -0.105 0.000 0.273 241 G C 0.396 175.342 174.900 0.076 0.000 1.055 241 G CA 0.307 45.449 45.100 0.070 0.000 0.851 241 G HN 0.500 nan 8.290 nan 0.000 0.500 242 V N -3.088 116.878 119.914 0.086 0.000 2.775 242 V HA 0.679 4.736 4.120 -0.105 0.000 0.299 242 V C 1.233 177.366 176.094 0.065 0.000 1.062 242 V CA -0.164 62.180 62.300 0.073 0.000 1.063 242 V CB 1.511 33.376 31.823 0.070 0.000 0.994 242 V HN 0.059 nan 8.190 nan 0.000 0.483 243 K N 2.497 122.934 120.400 0.061 0.000 2.352 243 K HA 0.362 4.620 4.320 -0.105 0.000 0.194 243 K C 0.610 177.246 176.600 0.061 0.000 1.038 243 K CA 0.985 57.307 56.287 0.058 0.000 1.023 243 K CB 0.849 33.383 32.500 0.057 0.000 0.840 243 K HN 1.010 nan 8.250 nan 0.000 0.519 244 G N 0.434 109.273 108.800 0.065 0.000 2.690 244 G HA2 0.667 4.564 3.960 -0.105 0.000 0.293 244 G HA3 0.667 4.564 3.960 -0.105 0.000 0.293 244 G C -1.418 173.524 174.900 0.070 0.000 1.399 244 G CA -0.593 44.548 45.100 0.068 0.000 0.890 244 G HN -0.012 nan 8.290 nan 0.000 0.485 245 I N 0.938 121.553 120.570 0.074 0.000 2.512 245 I HA 0.303 4.410 4.170 -0.105 0.000 0.287 245 I C -0.592 175.583 176.117 0.097 0.000 1.069 245 I CA -0.961 60.388 61.300 0.081 0.000 1.056 245 I CB 2.434 40.493 38.000 0.098 0.000 1.229 245 I HN 0.141 nan 8.210 nan 0.000 0.429 246 V N 6.440 126.415 119.914 0.103 0.000 2.383 246 V HA 0.198 4.255 4.120 -0.105 0.000 0.275 246 V C -0.790 175.403 176.094 0.165 0.000 1.036 246 V CA -0.568 61.804 62.300 0.120 0.000 0.889 246 V CB 1.288 33.179 31.823 0.115 0.000 0.985 246 V HN 0.483 nan 8.190 nan 0.000 0.459 247 Y N 4.882 125.203 120.300 0.035 0.000 2.385 247 Y HA 0.632 5.119 4.550 -0.105 0.000 0.341 247 Y C 0.436 176.343 175.900 0.013 0.000 0.965 247 Y CA -1.278 56.843 58.100 0.034 0.000 1.180 247 Y CB 1.060 39.556 38.460 0.060 0.000 1.139 247 Y HN 0.664 nan 8.280 nan 0.000 0.502 248 A N 6.042 128.657 122.820 -0.342 0.000 3.004 248 A HA 0.507 4.764 4.320 -0.105 0.000 0.286 248 A C 0.781 177.837 177.584 -0.881 0.000 1.632 248 A CA 0.185 51.970 52.037 -0.420 0.000 1.339 248 A CB -1.177 17.727 19.000 -0.159 0.000 1.136 248 A HN 0.989 nan 8.150 nan 0.000 0.577 249 G N 1.034 109.175 108.800 -1.099 0.000 2.599 249 G HA2 0.470 4.367 3.960 -0.105 0.000 0.264 249 G HA3 0.470 4.367 3.960 -0.105 0.000 0.264 249 G C 0.222 174.846 174.900 -0.461 0.000 1.200 249 G CA -0.803 43.649 45.100 -1.080 0.000 0.896 249 G HN 0.620 nan 8.290 nan 0.000 0.536 250 M N 1.071 120.521 119.600 -0.250 0.000 2.238 250 M HA 0.349 4.766 4.480 -0.105 0.000 0.347 250 M C 1.429 177.683 176.300 -0.077 0.000 1.173 250 M CA 0.937 56.159 55.300 -0.129 0.000 1.147 250 M CB 0.602 33.178 32.600 -0.040 0.000 1.547 250 M HN 1.026 nan 8.290 nan 0.000 0.455 251 G N 2.121 110.882 108.800 -0.065 0.000 2.652 251 G HA2 -0.311 3.586 3.960 -0.105 0.000 0.318 251 G HA3 -0.311 3.586 3.960 -0.105 0.000 0.318 251 G C 0.256 175.134 174.900 -0.036 0.000 1.295 251 G CA 0.208 45.284 45.100 -0.039 0.000 0.999 251 G HN 1.114 nan 8.290 nan 0.000 0.548 252 A N 0.765 123.578 122.820 -0.012 0.000 3.074 252 A HA 0.624 4.881 4.320 -0.105 0.000 0.251 252 A C 1.909 179.506 177.584 0.021 0.000 1.695 252 A CA 1.332 53.369 52.037 0.001 0.000 1.343 252 A CB -1.321 17.685 19.000 0.009 0.000 1.078 252 A HN 2.807 nan 8.150 nan 0.000 0.644 253 G N 0.271 109.078 108.800 0.013 0.000 2.221 253 G HA2 -0.235 3.662 3.960 -0.105 0.000 0.265 253 G HA3 -0.235 3.662 3.960 -0.105 0.000 0.265 253 G C 0.344 175.354 174.900 0.182 0.000 1.041 253 G CA 0.383 45.538 45.100 0.093 0.000 0.807 253 G HN 0.788 nan 8.290 nan 0.000 0.502 254 S N -1.306 114.467 115.700 0.122 0.000 2.572 254 S HA 0.533 4.940 4.470 -0.105 0.000 0.279 254 S C 0.511 175.221 174.600 0.183 0.000 1.341 254 S CA 0.074 58.337 58.200 0.106 0.000 1.043 254 S CB 2.090 65.321 63.200 0.052 0.000 0.887 254 S HN 0.918 nan 8.310 nan 0.000 0.516 255 V N 2.094 122.048 119.914 0.066 0.000 2.709 255 V HA 0.499 4.557 4.120 -0.105 0.000 0.308 255 V C 0.296 176.363 176.094 -0.046 0.000 1.062 255 V CA -1.014 61.275 62.300 -0.018 0.000 0.901 255 V CB 1.766 33.480 31.823 -0.181 0.000 1.003 255 V HN 0.993 nan 8.190 nan 0.000 0.425 256 S N 2.800 118.469 115.700 -0.051 0.000 2.634 256 S HA 0.299 4.706 4.470 -0.105 0.000 0.261 256 S C 1.439 175.983 174.600 -0.092 0.000 1.271 256 S CA 0.049 58.214 58.200 -0.059 0.000 0.985 256 S CB 1.466 64.632 63.200 -0.058 0.000 0.968 256 S HN 1.414 nan 8.310 nan 0.000 0.568 257 V N -0.434 119.435 119.914 -0.075 0.000 2.490 257 V HA -0.131 3.926 4.120 -0.105 0.000 0.250 257 V C 2.412 178.442 176.094 -0.107 0.000 1.061 257 V CA 1.591 63.841 62.300 -0.083 0.000 1.064 257 V CB -1.249 30.539 31.823 -0.057 0.000 0.670 257 V HN 0.847 nan 8.190 nan 0.000 0.461 258 R N 1.165 121.604 120.500 -0.102 0.000 2.090 258 R HA 0.082 4.359 4.340 -0.105 0.000 0.228 258 R C 2.581 178.765 176.300 -0.194 0.000 1.110 258 R CA 1.329 57.362 56.100 -0.110 0.000 0.973 258 R CB -0.857 29.399 30.300 -0.073 0.000 0.869 258 R HN 0.617 nan 8.270 nan 0.000 0.440 259 G N 1.236 109.907 108.800 -0.215 0.000 2.402 259 G HA2 -0.202 3.696 3.960 -0.105 0.000 0.216 259 G HA3 -0.202 3.696 3.960 -0.105 0.000 0.216 259 G C 1.454 176.045 174.900 -0.515 0.000 1.162 259 G CA 0.434 45.308 45.100 -0.376 0.000 0.777 259 G HN 0.131 nan 8.290 nan 0.000 0.539 260 I N 1.336 121.710 120.570 -0.326 0.000 2.226 260 I HA -0.194 3.913 4.170 -0.105 0.000 0.245 260 I C 3.305 179.256 176.117 -0.277 0.000 1.100 260 I CA 0.955 62.090 61.300 -0.276 0.000 1.374 260 I CB -0.244 37.652 38.000 -0.174 0.000 1.057 260 I HN 0.256 nan 8.210 nan 0.000 0.413 261 A N 0.999 123.673 122.820 -0.243 0.000 1.883 261 A HA -0.158 4.099 4.320 -0.105 0.000 0.217 261 A C 2.441 179.866 177.584 -0.265 0.000 1.186 261 A CA 2.033 53.953 52.037 -0.196 0.000 0.624 261 A CB -1.454 17.464 19.000 -0.137 0.000 0.822 261 A HN 0.464 nan 8.150 nan 0.000 0.444 262 G N -0.770 107.758 108.800 -0.452 0.000 2.418 262 G HA2 -0.213 3.684 3.960 -0.105 0.000 0.217 262 G HA3 -0.213 3.684 3.960 -0.105 0.000 0.217 262 G C 1.655 176.191 174.900 -0.605 0.000 1.158 262 G CA 1.191 45.912 45.100 -0.632 0.000 0.771 262 G HN 0.474 nan 8.290 nan 0.000 0.545 263 M N -0.213 118.982 119.600 -0.675 0.000 2.132 263 M HA 0.015 4.432 4.480 -0.105 0.000 0.263 263 M C 2.765 178.954 176.300 -0.185 0.000 1.065 263 M CA 1.023 56.110 55.300 -0.355 0.000 1.122 263 M CB -0.270 32.135 32.600 -0.325 0.000 1.365 263 M HN 0.117 nan 8.290 nan 0.000 0.411 264 R N 0.509 120.900 120.500 -0.182 0.000 2.091 264 R HA -0.132 4.145 4.340 -0.105 0.000 0.238 264 R C 2.164 178.420 176.300 -0.074 0.000 1.136 264 R CA 1.378 57.412 56.100 -0.109 0.000 0.959 264 R CB -0.276 29.963 30.300 -0.102 0.000 0.856 264 R HN 0.401 nan 8.270 nan 0.000 0.437 265 K N 0.128 120.481 120.400 -0.078 0.000 2.057 265 K HA -0.102 4.155 4.320 -0.105 0.000 0.207 265 K C 2.147 178.743 176.600 -0.007 0.000 1.049 265 K CA 1.381 57.648 56.287 -0.033 0.000 0.931 265 K CB -0.130 32.359 32.500 -0.019 0.000 0.714 265 K HN 0.144 nan 8.250 nan 0.000 0.440 266 A N 1.400 124.219 122.820 -0.002 0.000 1.877 266 A HA -0.127 4.130 4.320 -0.105 0.000 0.216 266 A C 2.123 179.716 177.584 0.016 0.000 1.186 266 A CA 1.223 53.280 52.037 0.033 0.000 0.620 266 A CB -0.631 18.412 19.000 0.072 0.000 0.822 266 A HN 0.152 nan 8.150 nan 0.000 0.443 267 L N 0.068 121.287 121.223 -0.007 0.000 2.083 267 L HA -0.220 4.057 4.340 -0.105 0.000 0.209 267 L C 2.628 179.495 176.870 -0.005 0.000 1.083 267 L CA 1.749 56.584 54.840 -0.009 0.000 0.752 267 L CB -0.679 41.365 42.059 -0.025 0.000 0.899 267 L HN 0.693 nan 8.230 nan 0.000 0.433 268 E N -0.394 119.801 120.200 -0.008 0.000 2.418 268 E HA -0.156 4.131 4.350 -0.105 0.000 0.197 268 E C 1.175 177.778 176.600 0.005 0.000 1.026 268 E CA 0.568 56.965 56.400 -0.004 0.000 0.862 268 E CB -0.032 29.663 29.700 -0.009 0.000 0.799 268 E HN 0.292 nan 8.360 nan 0.000 0.518 269 K N 0.232 120.639 120.400 0.011 0.000 2.387 269 K HA 0.132 4.389 4.320 -0.105 0.000 0.198 269 K C 0.994 177.607 176.600 0.022 0.000 1.022 269 K CA 0.546 56.844 56.287 0.018 0.000 1.128 269 K CB 0.897 33.413 32.500 0.027 0.000 0.853 269 K HN 0.349 nan 8.250 nan 0.000 0.523 270 G N 1.079 109.890 108.800 0.018 0.000 2.143 270 G HA2 -0.240 3.657 3.960 -0.105 0.000 0.249 270 G HA3 -0.240 3.657 3.960 -0.105 0.000 0.249 270 G C 0.152 175.069 174.900 0.028 0.000 0.981 270 G CA 0.189 45.302 45.100 0.021 0.000 0.665 270 G HN 0.128 nan 8.290 nan 0.000 0.528 271 V N 0.742 120.675 119.914 0.032 0.000 2.583 271 V HA 0.474 4.531 4.120 -0.105 0.000 0.287 271 V C 1.014 177.129 176.094 0.034 0.000 1.051 271 V CA -0.588 61.736 62.300 0.041 0.000 1.010 271 V CB 1.826 33.682 31.823 0.055 0.000 0.988 271 V HN 0.230 nan 8.190 nan 0.000 0.478 272 V N 5.763 125.699 119.914 0.038 0.000 2.406 272 V HA 0.272 4.329 4.120 -0.105 0.000 0.272 272 V C 0.067 176.177 176.094 0.025 0.000 1.043 272 V CA -0.337 61.979 62.300 0.025 0.000 0.915 272 V CB 1.462 33.304 31.823 0.032 0.000 0.988 272 V HN 0.604 nan 8.190 nan 0.000 0.466 273 V N 6.665 126.584 119.914 0.008 0.000 2.394 273 V HA 0.477 4.534 4.120 -0.105 0.000 0.282 273 V C -0.015 176.066 176.094 -0.021 0.000 1.031 273 V CA -0.473 61.837 62.300 0.017 0.000 0.881 273 V CB 1.479 33.309 31.823 0.011 0.000 0.982 273 V HN 0.868 nan 8.190 nan 0.000 0.451 274 M N 6.426 126.020 119.600 -0.010 0.000 2.125 274 M HA 0.499 4.916 4.480 -0.105 0.000 0.321 274 M C -0.450 175.861 176.300 0.019 0.000 0.983 274 M CA -0.318 54.931 55.300 -0.084 0.000 0.934 274 M CB 1.096 33.596 32.600 -0.167 0.000 1.542 274 M HN 0.505 nan 8.290 nan 0.000 0.424 275 R N 2.991 123.505 120.500 0.023 0.000 2.216 275 R HA 0.508 4.785 4.340 -0.105 0.000 0.332 275 R C -0.305 176.033 176.300 0.063 0.000 1.056 275 R CA -0.285 55.898 56.100 0.138 0.000 0.901 275 R CB 1.126 31.519 30.300 0.154 0.000 1.039 275 R HN 0.837 nan 8.270 nan 0.000 0.456 276 S N 1.069 116.796 115.700 0.045 0.000 2.786 276 S HA 0.509 4.916 4.470 -0.105 0.000 0.302 276 S C -0.585 173.965 174.600 -0.084 0.000 1.080 276 S CA -0.448 57.752 58.200 0.000 0.000 0.925 276 S CB 1.922 65.136 63.200 0.024 0.000 1.325 276 S HN 0.506 nan 8.310 nan 0.000 0.576 277 T N -0.264 114.235 114.554 -0.091 0.000 2.909 277 T HA 0.443 4.730 4.350 -0.105 0.000 0.299 277 T C 0.517 175.129 174.700 -0.147 0.000 1.073 277 T CA -0.645 61.370 62.100 -0.142 0.000 0.999 277 T CB 1.232 70.053 68.868 -0.079 0.000 1.098 277 T HN 0.701 nan 8.240 nan 0.000 0.477 278 R N 1.632 121.999 120.500 -0.221 0.000 2.276 278 R HA 0.079 4.356 4.340 -0.105 0.000 0.196 278 R C 1.750 178.007 176.300 -0.073 0.000 0.961 278 R CA 1.276 57.266 56.100 -0.183 0.000 1.024 278 R CB -0.831 29.201 30.300 -0.447 0.000 0.940 278 R HN 0.672 nan 8.270 nan 0.000 0.480 279 T N -2.582 111.927 114.554 -0.075 0.000 2.759 279 T HA 0.003 4.290 4.350 -0.105 0.000 0.269 279 T C 1.749 176.434 174.700 -0.025 0.000 1.042 279 T CA 1.530 63.605 62.100 -0.042 0.000 1.140 279 T CB -0.270 68.572 68.868 -0.042 0.000 0.864 279 T HN 0.533 nan 8.240 nan 0.000 0.455 280 G N 0.995 109.780 108.800 -0.026 0.000 2.284 280 G HA2 -0.120 3.777 3.960 -0.105 0.000 0.201 280 G HA3 -0.120 3.777 3.960 -0.105 0.000 0.201 280 G C -0.049 174.829 174.900 -0.035 0.000 0.998 280 G CA -0.022 45.064 45.100 -0.023 0.000 0.651 280 G HN 0.750 nan 8.290 nan 0.000 0.489 281 N N -0.243 118.433 118.700 -0.039 0.000 2.927 281 N HA 0.574 5.251 4.740 -0.105 0.000 0.248 281 N C 0.075 175.560 175.510 -0.041 0.000 1.443 281 N CA 0.472 53.492 53.050 -0.049 0.000 0.870 281 N CB 1.800 40.253 38.487 -0.058 0.000 1.444 281 N HN 1.572 nan 8.380 nan 0.000 0.519 282 G N 0.090 108.863 108.800 -0.045 0.000 2.655 282 G HA2 -0.094 3.803 3.960 -0.105 0.000 0.680 282 G HA3 -0.094 3.803 3.960 -0.105 0.000 0.680 282 G C -1.374 173.522 174.900 -0.006 0.000 1.302 282 G CA -0.887 44.196 45.100 -0.029 0.000 0.872 282 G HN 0.387 nan 8.290 nan 0.000 0.540 283 I N 0.235 120.808 120.570 0.006 0.000 2.385 283 I HA 0.432 4.539 4.170 -0.105 0.000 0.294 283 I C 0.714 176.853 176.117 0.037 0.000 0.988 283 I CA -0.741 60.580 61.300 0.034 0.000 1.265 283 I CB 1.274 39.295 38.000 0.036 0.000 1.388 283 I HN 0.360 nan 8.210 nan 0.000 0.480 284 V N 8.719 128.667 119.914 0.058 0.000 2.304 284 V HA 0.248 4.306 4.120 -0.105 0.000 0.269 284 V C -1.857 174.281 176.094 0.072 0.000 1.036 284 V CA -1.392 60.938 62.300 0.050 0.000 0.840 284 V CB 1.101 32.952 31.823 0.046 0.000 1.036 284 V HN 0.618 nan 8.190 nan 0.000 0.466 285 P HA 0.309 nan 4.420 nan 0.000 0.274 285 P C -2.625 174.714 177.300 0.065 0.000 1.237 285 P CA -1.528 61.611 63.100 0.066 0.000 0.793 285 P CB 0.473 32.196 31.700 0.039 0.000 0.977 286 P HA 0.194 nan 4.420 nan 0.000 0.274 286 P C -0.718 176.604 177.300 0.036 0.000 1.231 286 P CA 0.471 63.608 63.100 0.063 0.000 0.790 286 P CB 0.535 32.287 31.700 0.085 0.000 0.951 287 D N 1.548 121.963 120.400 0.024 0.000 2.354 287 D HA 0.037 4.614 4.640 -0.105 0.000 0.230 287 D C 0.230 176.532 176.300 0.004 0.000 1.361 287 D CA -0.180 53.828 54.000 0.013 0.000 0.992 287 D CB 0.843 41.649 40.800 0.011 0.000 1.409 287 D HN 0.082 nan 8.370 nan 0.000 0.573 288 E N 1.560 121.762 120.200 0.003 0.000 2.512 288 E HA -0.014 4.273 4.350 -0.105 0.000 0.195 288 E C 0.771 177.364 176.600 -0.011 0.000 1.083 288 E CA 0.297 56.694 56.400 -0.004 0.000 0.873 288 E CB 0.487 30.186 29.700 -0.001 0.000 0.897 288 E HN 0.543 nan 8.360 nan 0.000 0.514 289 E N -0.120 120.073 120.200 -0.011 0.000 2.478 289 E HA 0.105 4.392 4.350 -0.105 0.000 0.194 289 E C 0.588 177.173 176.600 -0.025 0.000 1.045 289 E CA 0.116 56.506 56.400 -0.016 0.000 0.868 289 E CB 0.616 30.308 29.700 -0.013 0.000 0.885 289 E HN 0.238 nan 8.360 nan 0.000 0.505 290 L N 1.213 122.422 121.223 -0.024 0.000 2.322 290 L HA 0.396 4.673 4.340 -0.105 0.000 0.269 290 L C -2.332 174.512 176.870 -0.043 0.000 1.012 290 L CA -2.242 52.576 54.840 -0.037 0.000 0.815 290 L CB 1.484 43.527 42.059 -0.027 0.000 1.295 290 L HN -0.235 nan 8.230 nan 0.000 0.438 291 P HA 0.348 nan 4.420 nan 0.000 0.274 291 P C -0.012 177.252 177.300 -0.060 0.000 1.231 291 P CA 0.215 63.273 63.100 -0.070 0.000 0.790 291 P CB 0.947 32.584 31.700 -0.104 0.000 0.951 292 G N 0.469 109.239 108.800 -0.050 0.000 2.741 292 G HA2 -0.159 3.738 3.960 -0.105 0.000 0.222 292 G HA3 -0.159 3.738 3.960 -0.105 0.000 0.222 292 G C -0.930 173.940 174.900 -0.050 0.000 1.364 292 G CA -0.668 44.404 45.100 -0.047 0.000 0.866 292 G HN 0.541 nan 8.290 nan 0.000 0.555 293 L N -0.669 120.508 121.223 -0.077 0.000 2.376 293 L HA 0.821 5.098 4.340 -0.105 0.000 0.267 293 L C 1.025 177.825 176.870 -0.117 0.000 1.035 293 L CA -1.009 53.764 54.840 -0.112 0.000 0.800 293 L CB 1.420 43.366 42.059 -0.188 0.000 1.290 293 L HN 1.018 nan 8.230 nan 0.000 0.462 294 V N -2.621 117.217 119.914 -0.128 0.000 2.815 294 V HA 0.434 4.491 4.120 -0.105 0.000 0.314 294 V C 0.541 176.551 176.094 -0.140 0.000 1.064 294 V CA -0.267 61.986 62.300 -0.079 0.000 0.952 294 V CB 1.640 33.471 31.823 0.014 0.000 1.020 294 V HN 0.860 nan 8.190 nan 0.000 0.439 295 S N 0.416 116.093 115.700 -0.040 0.000 2.605 295 S HA 0.091 4.498 4.470 -0.105 0.000 0.217 295 S C 0.705 175.453 174.600 0.246 0.000 0.958 295 S CA 0.457 58.716 58.200 0.099 0.000 0.919 295 S CB -0.940 62.348 63.200 0.146 0.000 0.780 295 S HN 1.287 nan 8.310 nan 0.000 0.507 296 D N 1.887 122.403 120.400 0.194 0.000 3.528 296 D HA -0.259 4.318 4.640 -0.105 0.000 0.163 296 D C 0.658 177.059 176.300 0.169 0.000 1.069 296 D CA 2.368 56.517 54.000 0.248 0.000 1.082 296 D CB -1.449 39.555 40.800 0.340 0.000 0.538 296 D HN 0.652 nan 8.370 nan 0.000 0.579 297 S N 0.041 115.836 115.700 0.158 0.000 2.572 297 S HA 0.376 4.783 4.470 -0.105 0.000 0.228 297 S C 0.563 175.195 174.600 0.053 0.000 0.963 297 S CA -0.435 57.816 58.200 0.085 0.000 0.939 297 S CB 0.067 63.304 63.200 0.060 0.000 0.804 297 S HN 0.316 nan 8.310 nan 0.000 0.480 298 L N 4.251 125.533 121.223 0.098 0.000 2.367 298 L HA 0.365 4.642 4.340 -0.105 0.000 0.275 298 L C 0.575 177.481 176.870 0.060 0.000 1.129 298 L CA -0.272 54.595 54.840 0.046 0.000 0.839 298 L CB 0.203 42.357 42.059 0.158 0.000 1.133 298 L HN 0.388 nan 8.230 nan 0.000 0.453 299 N N 4.024 122.727 118.700 0.005 0.000 2.347 299 N HA 0.253 4.930 4.740 -0.105 0.000 0.253 299 N C -2.160 173.421 175.510 0.118 0.000 1.274 299 N CA -1.807 51.274 53.050 0.051 0.000 0.941 299 N CB -0.116 38.394 38.487 0.038 0.000 1.200 299 N HN 0.178 nan 8.380 nan 0.000 0.514 300 P HA -0.192 nan 4.420 nan 0.000 0.216 300 P C 1.080 178.459 177.300 0.132 0.000 1.157 300 P CA 2.881 66.044 63.100 0.105 0.000 0.880 300 P CB -0.166 31.581 31.700 0.078 0.000 0.791 301 A N -1.169 121.726 122.820 0.126 0.000 1.902 301 A HA -0.247 4.010 4.320 -0.105 0.000 0.217 301 A C 2.001 179.641 177.584 0.092 0.000 1.181 301 A CA 1.907 53.999 52.037 0.092 0.000 0.623 301 A CB -1.820 17.212 19.000 0.054 0.000 0.818 301 A HN 0.236 nan 8.150 nan 0.000 0.443 302 H N -0.498 118.594 119.070 0.036 0.000 2.389 302 H HA 0.150 4.645 4.556 -0.103 0.000 0.299 302 H C 2.429 177.848 175.328 0.151 0.000 1.081 302 H CA 1.381 57.435 56.048 0.011 0.000 1.345 302 H CB -0.194 29.400 29.762 -0.280 0.000 1.393 302 H HN 0.507 nan 8.280 nan 0.000 0.520 303 A N 0.919 123.918 122.820 0.298 0.000 1.902 303 A HA -0.235 4.023 4.320 -0.105 0.000 0.217 303 A C 2.289 180.080 177.584 0.346 0.000 1.181 303 A CA 1.831 54.108 52.037 0.401 0.000 0.623 303 A CB -0.577 18.651 19.000 0.380 0.000 0.818 303 A HN 0.411 nan 8.150 nan 0.000 0.443 304 R N -0.398 120.238 120.500 0.227 0.000 2.091 304 R HA -0.137 4.140 4.340 -0.105 0.000 0.238 304 R C 1.817 178.203 176.300 0.143 0.000 1.136 304 R CA 1.821 58.024 56.100 0.171 0.000 0.959 304 R CB -0.333 30.039 30.300 0.120 0.000 0.856 304 R HN 0.429 nan 8.270 nan 0.000 0.437 305 I N 1.073 121.727 120.570 0.141 0.000 2.142 305 I HA -0.253 3.855 4.170 -0.105 0.000 0.240 305 I C 2.356 178.426 176.117 -0.078 0.000 1.078 305 I CA 0.966 62.317 61.300 0.085 0.000 1.343 305 I CB -1.198 36.890 38.000 0.148 0.000 1.046 305 I HN 0.310 nan 8.210 nan 0.000 0.405 306 L N 0.551 121.734 121.223 -0.067 0.000 2.083 306 L HA -0.162 4.115 4.340 -0.105 0.000 0.209 306 L C 2.273 179.020 176.870 -0.205 0.000 1.083 306 L CA 1.496 56.127 54.840 -0.349 0.000 0.752 306 L CB -0.792 40.971 42.059 -0.493 0.000 0.899 306 L HN 0.133 nan 8.230 nan 0.000 0.433 307 L N -0.985 120.327 121.223 0.147 0.000 2.056 307 L HA -0.172 4.105 4.340 -0.105 0.000 0.207 307 L C 2.361 179.281 176.870 0.083 0.000 1.078 307 L CA 1.829 56.826 54.840 0.261 0.000 0.749 307 L CB -0.428 41.815 42.059 0.308 0.000 0.901 307 L HN 0.294 nan 8.230 nan 0.000 0.433 308 M N -1.427 118.188 119.600 0.025 0.000 2.086 308 M HA -0.243 4.175 4.480 -0.105 0.000 0.261 308 M C 2.207 178.458 176.300 -0.082 0.000 1.067 308 M CA 1.825 57.129 55.300 0.006 0.000 1.116 308 M CB -0.448 32.176 32.600 0.040 0.000 1.348 308 M HN 0.280 nan 8.290 nan 0.000 0.407 309 L N -0.433 120.623 121.223 -0.280 0.000 2.093 309 L HA -0.132 4.145 4.340 -0.105 0.000 0.208 309 L C 2.809 179.442 176.870 -0.395 0.000 1.085 309 L CA 0.927 55.458 54.840 -0.514 0.000 0.755 309 L CB -0.832 40.557 42.059 -1.117 0.000 0.904 309 L HN 0.289 nan 8.230 nan 0.000 0.435 310 A N 0.154 122.804 122.820 -0.283 0.000 1.933 310 A HA -0.159 4.098 4.320 -0.105 0.000 0.218 310 A C 2.178 179.900 177.584 0.230 0.000 1.175 310 A CA 1.326 53.465 52.037 0.170 0.000 0.628 310 A CB -0.668 18.558 19.000 0.377 0.000 0.814 310 A HN 0.386 nan 8.150 nan 0.000 0.444 311 L N 0.272 121.568 121.223 0.122 0.000 2.456 311 L HA -0.091 4.186 4.340 -0.105 0.000 0.224 311 L C 2.450 179.378 176.870 0.097 0.000 1.148 311 L CA 1.385 56.292 54.840 0.112 0.000 0.825 311 L CB -0.475 41.634 42.059 0.084 0.000 0.937 311 L HN 0.653 nan 8.230 nan 0.000 0.450 312 T N -4.462 110.144 114.554 0.087 0.000 3.129 312 T HA 0.054 4.341 4.350 -0.105 0.000 0.251 312 T C 1.791 176.557 174.700 0.110 0.000 1.117 312 T CA 0.021 62.169 62.100 0.081 0.000 1.034 312 T CB 0.141 69.043 68.868 0.056 0.000 0.968 312 T HN 0.221 nan 8.240 nan 0.000 0.526 313 R N -0.132 120.465 120.500 0.162 0.000 2.243 313 R HA 0.338 4.616 4.340 -0.105 0.000 0.193 313 R C 0.676 177.067 176.300 0.151 0.000 0.933 313 R CA 0.595 56.797 56.100 0.170 0.000 1.105 313 R CB 0.518 30.968 30.300 0.251 0.000 1.169 313 R HN 0.433 nan 8.270 nan 0.000 0.599 314 T N -1.844 112.812 114.554 0.170 0.000 2.733 314 T HA 0.234 4.521 4.350 -0.105 0.000 0.312 314 T C -0.643 174.120 174.700 0.106 0.000 1.590 314 T CA -0.390 61.780 62.100 0.117 0.000 1.005 314 T CB 1.731 70.657 68.868 0.097 0.000 1.528 314 T HN -0.088 nan 8.240 nan 0.000 0.496 315 S N 0.673 116.414 115.700 0.069 0.000 2.603 315 S HA 0.251 4.658 4.470 -0.105 0.000 0.232 315 S C -0.056 174.566 174.600 0.036 0.000 1.016 315 S CA -0.286 57.949 58.200 0.057 0.000 0.976 315 S CB 0.030 63.257 63.200 0.046 0.000 0.921 315 S HN 0.760 nan 8.310 nan 0.000 0.516 316 D N 2.508 122.923 120.400 0.024 0.000 2.412 316 D HA 0.113 4.690 4.640 -0.105 0.000 0.257 316 D C -1.653 174.640 176.300 -0.012 0.000 1.217 316 D CA -1.507 52.494 54.000 0.001 0.000 0.897 316 D CB 1.084 41.877 40.800 -0.012 0.000 1.132 316 D HN 0.008 nan 8.370 nan 0.000 0.493 317 P HA -0.195 nan 4.420 nan 0.000 0.215 317 P C 1.050 178.332 177.300 -0.031 0.000 1.153 317 P CA 1.105 64.193 63.100 -0.019 0.000 0.853 317 P CB 0.214 31.904 31.700 -0.017 0.000 0.788 318 K N -0.505 119.877 120.400 -0.030 0.000 2.057 318 K HA -0.050 4.207 4.320 -0.105 0.000 0.207 318 K C 2.036 178.597 176.600 -0.064 0.000 1.049 318 K CA 1.062 57.332 56.287 -0.029 0.000 0.931 318 K CB -1.307 31.182 32.500 -0.018 0.000 0.714 318 K HN 0.113 nan 8.250 nan 0.000 0.440 319 V N 1.896 121.741 119.914 -0.115 0.000 2.307 319 V HA -0.188 3.869 4.120 -0.105 0.000 0.245 319 V C 2.384 178.226 176.094 -0.420 0.000 1.045 319 V CA 1.362 63.503 62.300 -0.266 0.000 1.024 319 V CB -0.401 31.258 31.823 -0.274 0.000 0.651 319 V HN 0.186 nan 8.190 nan 0.000 0.449 320 I N 0.014 120.460 120.570 -0.206 0.000 2.264 320 I HA -0.299 3.808 4.170 -0.105 0.000 0.248 320 I C 2.639 178.847 176.117 0.153 0.000 1.111 320 I CA 1.677 62.984 61.300 0.012 0.000 1.382 320 I CB -0.352 37.718 38.000 0.117 0.000 1.060 320 I HN 0.359 nan 8.210 nan 0.000 0.418 321 Q N 1.030 120.843 119.800 0.022 0.000 2.170 321 Q HA -0.208 4.069 4.340 -0.105 0.000 0.203 321 Q C 2.013 178.040 176.000 0.045 0.000 0.976 321 Q CA 1.546 57.349 55.803 -0.001 0.000 0.858 321 Q CB -0.026 28.694 28.738 -0.031 0.000 0.907 321 Q HN 0.336 nan 8.270 nan 0.000 0.433 322 E N -0.899 119.345 120.200 0.073 0.000 2.107 322 E HA -0.137 4.150 4.350 -0.105 0.000 0.191 322 E C 1.732 178.526 176.600 0.322 0.000 0.982 322 E CA 0.748 57.249 56.400 0.168 0.000 0.809 322 E CB -0.263 29.486 29.700 0.082 0.000 0.756 322 E HN 0.456 nan 8.360 nan 0.000 0.459 323 Y N -0.037 120.445 120.300 0.304 0.000 2.165 323 Y HA -0.165 4.323 4.550 -0.103 0.000 0.286 323 Y C 2.174 178.273 175.900 0.332 0.000 1.155 323 Y CA 0.517 58.859 58.100 0.404 0.000 1.164 323 Y CB -0.976 37.689 38.460 0.342 0.000 0.978 323 Y HN 0.034 nan 8.280 nan 0.000 0.513 324 F N -1.077 119.050 119.950 0.296 0.000 2.451 324 F HA -0.170 4.294 4.527 -0.104 0.000 0.299 324 F C 2.119 177.985 175.800 0.111 0.000 1.101 324 F CA 1.217 59.305 58.000 0.148 0.000 1.436 324 F CB -0.228 38.763 39.000 -0.015 0.000 1.074 324 F HN 0.194 nan 8.300 nan 0.000 0.553 325 H N -1.855 117.421 119.070 0.343 0.000 2.592 325 H HA 0.131 4.624 4.556 -0.104 0.000 0.265 325 H C 2.149 177.575 175.328 0.163 0.000 0.955 325 H CA 1.523 57.703 56.048 0.221 0.000 1.175 325 H CB -0.222 29.640 29.762 0.167 0.000 1.433 325 H HN 0.255 nan 8.280 nan 0.000 0.537 326 T N -3.115 111.606 114.554 0.277 0.000 2.971 326 T HA 0.126 4.413 4.350 -0.105 0.000 0.252 326 T C 0.563 175.213 174.700 -0.085 0.000 1.022 326 T CA -0.109 62.033 62.100 0.070 0.000 0.980 326 T CB 0.139 68.993 68.868 -0.023 0.000 1.044 326 T HN -0.062 nan 8.240 nan 0.000 0.501 327 Y N 0.000 120.393 120.300 0.155 0.000 2.660 327 Y HA 0.000 4.488 4.550 -0.104 0.000 0.201 327 Y CA 0.000 58.191 58.100 0.152 0.000 1.940 327 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758