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 2jhn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWRIELKHAV NWELKMKFFV LPELPTPDVV ESGVWRRAIV LDGRAVAVMA DATA SEQUENCE YPESERTIVV EGNFENREWE AVRRKLVEYL GLQNPEELYR FMDGDEKLRM DATA SEQUENCE LKNRFYGFGR AGLMSMSVFE GIAKAIIQQQ ISFVVAEKLA AKIVGRFGDE DATA SEQUENCE VEWNGLKFYG FPTQEAILKA GVEGLRECGL SRRKAELIVE IAKEENLEEL DATA SEQUENCE KEWGEEEAYE YLTSFKGIGR WTAELVLSIA LGKNVFPADD LGVRRAVSRL DATA SEQUENCE YFNGEIQSAE KVREIARERF GRFARDILFY LFLYDRFFSK XXELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.786 176.300 -0.857 0.000 1.140 1 M CA 0.000 54.990 55.300 -0.517 0.000 0.988 1 M CB 0.000 32.408 32.600 -0.320 0.000 1.302 2 W N 1.769 122.826 121.300 -0.405 0.000 2.902 2 W HA 0.671 5.329 4.660 -0.002 0.000 0.346 2 W C -0.415 175.846 176.519 -0.430 0.000 1.139 2 W CA -0.666 56.261 57.345 -0.698 0.000 1.139 2 W CB 2.297 30.732 29.460 -1.707 0.000 1.439 2 W HN 0.512 nan 8.180 nan 0.000 0.558 3 R N 1.385 121.851 120.500 -0.057 0.000 2.561 3 R HA 0.539 4.878 4.340 -0.003 0.000 0.297 3 R C -0.775 175.692 176.300 0.279 0.000 0.969 3 R CA -0.955 55.190 56.100 0.076 0.000 0.879 3 R CB 2.408 32.724 30.300 0.026 0.000 1.178 3 R HN 0.356 nan 8.270 nan 0.000 0.445 4 I N 3.105 123.830 120.570 0.258 0.000 2.307 4 I HA 0.174 4.343 4.170 -0.003 0.000 0.289 4 I C -0.008 176.188 176.117 0.132 0.000 1.021 4 I CA -0.507 60.943 61.300 0.250 0.000 1.224 4 I CB 1.202 39.330 38.000 0.214 0.000 1.376 4 I HN 0.297 nan 8.210 nan 0.000 0.470 5 E N 7.677 127.950 120.200 0.120 0.000 2.174 5 E HA 0.473 4.821 4.350 -0.003 0.000 0.282 5 E C -0.598 176.040 176.600 0.064 0.000 0.992 5 E CA -0.476 55.971 56.400 0.079 0.000 0.803 5 E CB 2.113 31.858 29.700 0.075 0.000 1.090 5 E HN 0.483 nan 8.360 nan 0.000 0.396 6 L N 1.954 123.211 121.223 0.057 0.000 2.344 6 L HA 0.352 4.690 4.340 -0.003 0.000 0.272 6 L C 1.676 178.582 176.870 0.060 0.000 1.035 6 L CA -0.630 54.243 54.840 0.056 0.000 0.807 6 L CB 1.313 43.410 42.059 0.064 0.000 1.237 6 L HN 0.425 nan 8.230 nan 0.000 0.442 7 K N -0.039 120.401 120.400 0.066 0.000 2.228 7 K HA -0.021 4.297 4.320 -0.003 0.000 0.202 7 K C 0.401 177.066 176.600 0.109 0.000 1.051 7 K CA 0.731 57.063 56.287 0.075 0.000 0.960 7 K CB 0.321 32.862 32.500 0.069 0.000 0.743 7 K HN 0.488 nan 8.250 nan 0.000 0.458 8 H N -0.749 118.334 119.070 0.021 0.000 2.690 8 H HA 0.384 4.938 4.556 -0.003 0.000 0.368 8 H C -1.335 174.020 175.328 0.045 0.000 1.150 8 H CA -0.580 55.490 56.048 0.037 0.000 1.174 8 H CB 1.954 31.726 29.762 0.015 0.000 1.684 8 H HN 0.150 nan 8.280 nan 0.000 0.538 9 A N 2.942 125.776 122.820 0.023 0.000 2.483 9 A HA 0.348 4.667 4.320 -0.003 0.000 0.238 9 A C -0.297 177.436 177.584 0.249 0.000 1.070 9 A CA -0.118 51.995 52.037 0.127 0.000 0.770 9 A CB 0.249 19.293 19.000 0.073 0.000 1.008 9 A HN 0.349 nan 8.150 nan 0.000 0.497 10 V N 3.079 123.093 119.914 0.167 0.000 2.680 10 V HA 0.368 4.486 4.120 -0.003 0.000 0.309 10 V C -0.374 175.819 176.094 0.166 0.000 1.052 10 V CA -0.998 61.383 62.300 0.134 0.000 0.908 10 V CB 1.870 33.756 31.823 0.104 0.000 1.001 10 V HN 0.971 nan 8.190 nan 0.000 0.431 11 N N 6.155 124.937 118.700 0.138 0.000 2.439 11 N HA 0.032 4.770 4.740 -0.003 0.000 0.243 11 N C 0.792 176.432 175.510 0.216 0.000 1.088 11 N CA -0.193 52.967 53.050 0.184 0.000 0.940 11 N CB 0.479 39.066 38.487 0.167 0.000 1.180 11 N HN 1.003 nan 8.380 nan 0.000 0.505 12 W N 4.067 125.418 121.300 0.085 0.000 2.363 12 W HA -0.190 4.468 4.660 -0.003 0.000 0.296 12 W C 0.649 177.256 176.519 0.146 0.000 1.212 12 W CA 1.201 58.607 57.345 0.101 0.000 1.260 12 W CB 0.437 29.973 29.460 0.126 0.000 1.131 12 W HN 0.609 nan 8.180 nan 0.000 0.530 13 E N 0.680 121.041 120.200 0.268 0.000 2.077 13 E HA -0.228 4.121 4.350 -0.003 0.000 0.193 13 E C 2.213 178.886 176.600 0.122 0.000 0.989 13 E CA 1.820 58.330 56.400 0.183 0.000 0.800 13 E CB -0.973 28.846 29.700 0.199 0.000 0.746 13 E HN 0.279 nan 8.360 nan 0.000 0.452 14 L N 0.569 121.885 121.223 0.155 0.000 2.056 14 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 14 L C 2.212 179.235 176.870 0.255 0.000 1.078 14 L CA 0.905 55.883 54.840 0.230 0.000 0.749 14 L CB -0.365 41.887 42.059 0.322 0.000 0.901 14 L HN 0.071 nan 8.230 nan 0.000 0.433 15 K N -0.213 120.191 120.400 0.007 0.000 2.032 15 K HA -0.157 4.161 4.320 -0.003 0.000 0.209 15 K C 2.023 178.546 176.600 -0.129 0.000 1.048 15 K CA 1.381 57.522 56.287 -0.244 0.000 0.927 15 K CB -0.295 31.867 32.500 -0.563 0.000 0.712 15 K HN 0.257 nan 8.250 nan 0.000 0.441 16 M N 0.871 120.388 119.600 -0.139 0.000 2.254 16 M HA -0.065 4.413 4.480 -0.003 0.000 0.265 16 M C 1.746 178.241 176.300 0.326 0.000 1.066 16 M CA 1.240 56.633 55.300 0.155 0.000 1.123 16 M CB -0.688 31.938 32.600 0.044 0.000 1.388 16 M HN 0.066 nan 8.290 nan 0.000 0.425 17 K N -0.699 119.843 120.400 0.236 0.000 2.280 17 K HA -0.153 4.165 4.320 -0.003 0.000 0.202 17 K C 1.777 178.578 176.600 0.337 0.000 1.047 17 K CA 0.974 57.418 56.287 0.262 0.000 0.942 17 K CB -0.354 32.241 32.500 0.160 0.000 0.739 17 K HN 0.145 nan 8.250 nan 0.000 0.457 18 F N 0.948 120.962 119.950 0.108 0.000 2.293 18 F HA -0.061 4.464 4.527 -0.003 0.000 0.300 18 F C 0.326 176.067 175.800 -0.097 0.000 1.086 18 F CA 0.624 58.599 58.000 -0.041 0.000 1.375 18 F CB 0.076 39.007 39.000 -0.115 0.000 1.045 18 F HN -0.218 nan 8.300 nan 0.000 0.516 19 F N -0.374 119.720 119.950 0.239 0.000 2.495 19 F HA 0.142 4.667 4.527 -0.002 0.000 0.365 19 F C 1.167 177.034 175.800 0.112 0.000 1.090 19 F CA -0.047 58.064 58.000 0.184 0.000 1.235 19 F CB 0.494 39.629 39.000 0.225 0.000 1.119 19 F HN -0.366 nan 8.300 nan 0.000 0.562 20 V N 3.915 123.983 119.914 0.258 0.000 2.535 20 V HA -0.011 4.107 4.120 -0.003 0.000 0.246 20 V C 0.744 176.899 176.094 0.101 0.000 1.045 20 V CA 1.100 63.480 62.300 0.133 0.000 1.058 20 V CB -0.088 31.808 31.823 0.121 0.000 0.689 20 V HN 0.513 nan 8.190 nan 0.000 0.461 21 L N 1.528 122.808 121.223 0.095 0.000 2.488 21 L HA 0.302 4.641 4.340 -0.003 0.000 0.250 21 L C -1.578 175.326 176.870 0.057 0.000 1.280 21 L CA -1.000 53.868 54.840 0.046 0.000 0.929 21 L CB 1.748 43.793 42.059 -0.023 0.000 1.200 21 L HN 0.129 nan 8.230 nan 0.000 0.495 22 P HA -0.196 nan 4.420 nan 0.000 0.217 22 P C 1.061 178.354 177.300 -0.012 0.000 1.150 22 P CA 1.293 64.428 63.100 0.058 0.000 0.832 22 P CB 0.300 32.071 31.700 0.119 0.000 0.787 23 E N 0.019 120.215 120.200 -0.006 0.000 2.152 23 E HA -0.094 4.254 4.350 -0.003 0.000 0.192 23 E C 0.914 177.468 176.600 -0.077 0.000 0.983 23 E CA 0.305 56.686 56.400 -0.032 0.000 0.818 23 E CB -1.133 28.558 29.700 -0.016 0.000 0.758 23 E HN 0.222 nan 8.360 nan 0.000 0.467 24 L N 2.915 124.089 121.223 -0.083 0.000 2.331 24 L HA 0.263 4.602 4.340 -0.003 0.000 0.278 24 L C -2.474 174.294 176.870 -0.169 0.000 1.106 24 L CA -2.252 52.511 54.840 -0.129 0.000 0.824 24 L CB 1.023 43.022 42.059 -0.100 0.000 1.142 24 L HN -0.212 nan 8.230 nan 0.000 0.443 25 P HA 0.167 nan 4.420 nan 0.000 0.273 25 P C -0.239 176.964 177.300 -0.161 0.000 1.319 25 P CA -0.012 62.893 63.100 -0.326 0.000 0.885 25 P CB 0.112 31.281 31.700 -0.884 0.000 1.015 26 T N 0.067 114.594 114.554 -0.044 0.000 3.174 26 T HA 0.210 4.558 4.350 -0.003 0.000 0.269 26 T C -1.443 173.360 174.700 0.173 0.000 1.017 26 T CA -0.747 61.378 62.100 0.042 0.000 0.899 26 T CB -0.383 68.505 68.868 0.034 0.000 1.077 26 T HN 0.185 nan 8.240 nan 0.000 0.552 27 P HA 0.194 nan 4.420 nan 0.000 0.240 27 P C -0.474 176.859 177.300 0.055 0.000 1.190 27 P CA 0.117 63.298 63.100 0.137 0.000 0.781 27 P CB -0.131 31.701 31.700 0.220 0.000 0.931 28 D N 0.216 120.645 120.400 0.048 0.000 2.414 28 D HA 0.203 4.842 4.640 -0.003 0.000 0.242 28 D C -0.039 176.132 176.300 -0.215 0.000 1.129 28 D CA 0.301 54.221 54.000 -0.133 0.000 0.885 28 D CB 0.785 41.533 40.800 -0.086 0.000 1.198 28 D HN -0.139 nan 8.370 nan 0.000 0.437 29 V N 2.424 122.158 119.914 -0.300 0.000 2.540 29 V HA 0.411 4.530 4.120 -0.003 0.000 0.302 29 V C -0.342 175.626 176.094 -0.211 0.000 1.035 29 V CA -0.809 61.363 62.300 -0.215 0.000 0.873 29 V CB 2.051 33.794 31.823 -0.134 0.000 0.992 29 V HN 0.292 nan 8.190 nan 0.000 0.428 30 V N 4.442 124.293 119.914 -0.105 0.000 2.407 30 V HA 0.534 4.653 4.120 -0.003 0.000 0.291 30 V C -0.410 175.720 176.094 0.061 0.000 1.018 30 V CA -0.499 61.821 62.300 0.033 0.000 0.842 30 V CB 1.614 33.485 31.823 0.079 0.000 0.996 30 V HN 0.951 nan 8.190 nan 0.000 0.426 31 E N 2.370 122.621 120.200 0.085 0.000 2.241 31 E HA 0.455 4.803 4.350 -0.003 0.000 0.263 31 E C -0.189 176.467 176.600 0.094 0.000 0.882 31 E CA -0.578 55.860 56.400 0.063 0.000 0.769 31 E CB 1.821 31.529 29.700 0.015 0.000 1.185 31 E HN 0.666 nan 8.360 nan 0.000 0.415 32 S N 2.147 117.905 115.700 0.097 0.000 3.559 32 S HA -0.238 4.230 4.470 -0.003 0.000 0.369 32 S C 1.030 175.728 174.600 0.163 0.000 0.987 32 S CA 0.832 59.094 58.200 0.103 0.000 1.187 32 S CB -1.329 61.904 63.200 0.054 0.000 0.914 32 S HN 1.161 nan 8.310 nan 0.000 0.480 33 G N -1.724 107.228 108.800 0.252 0.000 2.155 33 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.257 33 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.257 33 G C 0.045 175.287 174.900 0.570 0.000 0.983 33 G CA 0.120 45.478 45.100 0.430 0.000 0.676 33 G HN 1.273 nan 8.290 nan 0.000 0.528 34 V N 0.222 120.381 119.914 0.409 0.000 2.384 34 V HA 0.607 4.725 4.120 -0.003 0.000 0.287 34 V C 0.130 176.521 176.094 0.495 0.000 1.020 34 V CA -0.868 61.709 62.300 0.461 0.000 0.850 34 V CB 1.402 33.360 31.823 0.224 0.000 0.987 34 V HN 0.394 nan 8.190 nan 0.000 0.436 35 W N 7.703 129.297 121.300 0.491 0.000 2.316 35 W HA 0.694 5.352 4.660 -0.003 0.000 0.321 35 W C 0.200 176.905 176.519 0.311 0.000 1.203 35 W CA -0.521 57.031 57.345 0.344 0.000 1.214 35 W CB 0.695 30.432 29.460 0.462 0.000 1.169 35 W HN 0.658 nan 8.180 nan 0.000 0.561 36 R N 5.085 125.179 120.500 -0.676 0.000 2.680 36 R HA 0.810 5.149 4.340 -0.003 0.000 0.269 36 R C -1.532 174.245 176.300 -0.873 0.000 1.026 36 R CA -1.211 54.460 56.100 -0.714 0.000 0.889 36 R CB 1.902 32.037 30.300 -0.274 0.000 1.241 36 R HN 0.818 nan 8.270 nan 0.000 0.463 37 R N 0.551 120.744 120.500 -0.512 0.000 2.728 37 R HA 0.711 5.049 4.340 -0.003 0.000 0.274 37 R C -1.772 174.601 176.300 0.122 0.000 1.030 37 R CA -0.844 55.163 56.100 -0.155 0.000 0.876 37 R CB 1.337 31.506 30.300 -0.219 0.000 1.259 37 R HN 0.680 nan 8.270 nan 0.000 0.468 38 A N 1.730 124.631 122.820 0.134 0.000 2.309 38 A HA 0.671 4.989 4.320 -0.003 0.000 0.298 38 A C 0.107 177.727 177.584 0.059 0.000 1.165 38 A CA -0.892 51.197 52.037 0.086 0.000 0.821 38 A CB 0.155 19.204 19.000 0.082 0.000 1.102 38 A HN 0.691 nan 8.150 nan 0.000 0.500 39 I N -0.112 120.473 120.570 0.025 0.000 2.646 39 I HA 0.716 4.885 4.170 -0.003 0.000 0.299 39 I C -0.815 175.304 176.117 0.003 0.000 1.036 39 I CA -1.148 60.164 61.300 0.020 0.000 1.074 39 I CB 2.068 40.067 38.000 -0.001 0.000 1.258 39 I HN 0.217 nan 8.210 nan 0.000 0.430 40 V N 5.721 125.645 119.914 0.015 0.000 2.432 40 V HA 0.350 4.468 4.120 -0.003 0.000 0.271 40 V C -0.226 175.856 176.094 -0.020 0.000 1.046 40 V CA -0.263 62.041 62.300 0.006 0.000 0.945 40 V CB 0.963 32.803 31.823 0.027 0.000 0.992 40 V HN 0.512 nan 8.190 nan 0.000 0.471 41 L N 4.627 125.831 121.223 -0.032 0.000 2.404 41 L HA 0.574 4.912 4.340 -0.003 0.000 0.272 41 L C -0.131 176.719 176.870 -0.035 0.000 0.980 41 L CA 0.087 54.896 54.840 -0.052 0.000 0.836 41 L CB 1.406 43.416 42.059 -0.081 0.000 1.238 41 L HN 0.698 nan 8.230 nan 0.000 0.408 42 D N 4.733 125.113 120.400 -0.033 0.000 2.735 42 D HA -0.205 4.433 4.640 -0.003 0.000 0.235 42 D C 1.120 177.411 176.300 -0.015 0.000 1.175 42 D CA 1.439 55.425 54.000 -0.023 0.000 0.683 42 D CB -0.647 40.141 40.800 -0.020 0.000 1.008 42 D HN 1.166 nan 8.370 nan 0.000 0.416 43 G N 0.226 109.018 108.800 -0.013 0.000 2.155 43 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.257 43 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.257 43 G C 0.282 175.178 174.900 -0.006 0.000 0.983 43 G CA 1.008 46.103 45.100 -0.009 0.000 0.676 43 G HN 0.824 nan 8.290 nan 0.000 0.528 44 R N -1.291 119.204 120.500 -0.008 0.000 2.725 44 R HA 0.833 5.171 4.340 -0.003 0.000 0.277 44 R C -0.212 176.082 176.300 -0.011 0.000 0.987 44 R CA -0.223 55.873 56.100 -0.007 0.000 0.901 44 R CB 1.140 31.435 30.300 -0.008 0.000 1.207 44 R HN 1.057 nan 8.270 nan 0.000 0.463 45 A N 2.447 125.262 122.820 -0.009 0.000 2.362 45 A HA 0.560 4.878 4.320 -0.003 0.000 0.276 45 A C 0.176 177.732 177.584 -0.046 0.000 1.153 45 A CA -0.381 51.648 52.037 -0.015 0.000 0.813 45 A CB 0.365 19.366 19.000 0.001 0.000 1.081 45 A HN 0.848 nan 8.150 nan 0.000 0.507 46 V N -0.119 119.757 119.914 -0.063 0.000 2.815 46 V HA 0.903 5.021 4.120 -0.003 0.000 0.314 46 V C 0.315 176.287 176.094 -0.203 0.000 1.064 46 V CA -0.607 61.620 62.300 -0.122 0.000 0.952 46 V CB 1.295 33.093 31.823 -0.040 0.000 1.020 46 V HN 1.438 nan 8.190 nan 0.000 0.439 47 A N 2.847 125.392 122.820 -0.459 0.000 2.328 47 A HA 0.773 5.091 4.320 -0.003 0.000 0.284 47 A C -0.349 176.926 177.584 -0.514 0.000 1.160 47 A CA -0.423 51.086 52.037 -0.879 0.000 0.818 47 A CB 0.598 18.556 19.000 -1.738 0.000 1.087 47 A HN 1.332 nan 8.150 nan 0.000 0.504 48 V N 4.171 124.005 119.914 -0.133 0.000 2.709 48 V HA 0.677 4.795 4.120 -0.003 0.000 0.308 48 V C -0.082 176.297 176.094 0.475 0.000 1.062 48 V CA -0.419 62.024 62.300 0.240 0.000 0.901 48 V CB 1.615 33.635 31.823 0.329 0.000 1.003 48 V HN 1.097 nan 8.190 nan 0.000 0.425 49 M N 3.396 123.357 119.600 0.602 0.000 2.593 49 M HA 1.036 5.514 4.480 -0.003 0.000 0.290 49 M C -1.131 175.589 176.300 0.699 0.000 1.244 49 M CA -0.690 55.017 55.300 0.678 0.000 0.857 49 M CB 2.622 35.640 32.600 0.696 0.000 1.738 49 M HN 0.728 nan 8.290 nan 0.000 0.461 50 A N 1.965 125.261 122.820 0.794 0.000 2.574 50 A HA 0.930 5.249 4.320 -0.003 0.000 0.297 50 A C -2.014 175.817 177.584 0.413 0.000 1.062 50 A CA -0.592 51.738 52.037 0.489 0.000 0.686 50 A CB 1.471 20.780 19.000 0.514 0.000 1.285 50 A HN 1.382 nan 8.150 nan 0.000 0.403 51 Y N -1.051 119.163 120.300 -0.143 0.000 2.620 51 Y HA 0.719 5.268 4.550 -0.003 0.000 0.331 51 Y C -3.320 172.202 175.900 -0.631 0.000 1.173 51 Y CA -2.454 55.327 58.100 -0.533 0.000 1.076 51 Y CB 1.026 39.414 38.460 -0.119 0.000 1.336 51 Y HN 0.449 nan 8.280 nan 0.000 0.459 52 P HA 0.141 nan 4.420 nan 0.000 0.279 52 P C -0.263 176.989 177.300 -0.080 0.000 1.239 52 P CA 0.006 62.872 63.100 -0.390 0.000 0.789 52 P CB 1.840 33.349 31.700 -0.319 0.000 0.933 53 E N 1.753 121.914 120.200 -0.065 0.000 2.431 53 E HA 0.099 4.448 4.350 -0.003 0.000 0.200 53 E C 0.134 176.745 176.600 0.018 0.000 0.995 53 E CA -0.112 56.301 56.400 0.022 0.000 0.915 53 E CB 0.298 30.014 29.700 0.027 0.000 0.930 53 E HN 0.450 nan 8.360 nan 0.000 0.496 54 S N -0.274 115.428 115.700 0.004 0.000 2.672 54 S HA 0.092 4.560 4.470 -0.003 0.000 0.271 54 S C 0.770 175.392 174.600 0.036 0.000 1.171 54 S CA -0.283 57.932 58.200 0.026 0.000 0.817 54 S CB 1.155 64.371 63.200 0.025 0.000 1.150 54 S HN 0.233 nan 8.310 nan 0.000 0.478 55 E N 0.798 121.031 120.200 0.056 0.000 2.171 55 E HA -0.180 4.168 4.350 -0.003 0.000 0.197 55 E C 1.280 177.924 176.600 0.073 0.000 0.997 55 E CA 1.167 57.614 56.400 0.077 0.000 0.810 55 E CB -0.322 29.423 29.700 0.075 0.000 0.738 55 E HN 0.608 nan 8.360 nan 0.000 0.467 56 R N 0.017 120.547 120.500 0.051 0.000 2.543 56 R HA 0.228 4.567 4.340 -0.003 0.000 0.323 56 R C -0.547 175.777 176.300 0.039 0.000 1.002 56 R CA 0.043 56.173 56.100 0.050 0.000 1.106 56 R CB 1.329 31.654 30.300 0.041 0.000 1.280 56 R HN -0.030 nan 8.270 nan 0.000 0.549 57 T N 1.536 116.102 114.554 0.020 0.000 2.949 57 T HA 0.391 4.740 4.350 -0.003 0.000 0.300 57 T C -0.729 173.939 174.700 -0.054 0.000 0.988 57 T CA -0.506 61.595 62.100 0.001 0.000 0.993 57 T CB 1.906 70.773 68.868 -0.001 0.000 0.984 57 T HN -0.083 nan 8.240 nan 0.000 0.442 58 I N 3.714 124.252 120.570 -0.053 0.000 2.339 58 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 58 I C 0.297 176.327 176.117 -0.146 0.000 0.994 58 I CA -0.987 60.218 61.300 -0.158 0.000 1.191 58 I CB 1.291 39.241 38.000 -0.084 0.000 1.343 58 I HN 0.338 nan 8.210 nan 0.000 0.458 59 V N 7.381 127.083 119.914 -0.353 0.000 2.583 59 V HA 0.306 4.424 4.120 -0.003 0.000 0.287 59 V C 0.314 176.224 176.094 -0.305 0.000 1.051 59 V CA -0.480 61.589 62.300 -0.385 0.000 1.010 59 V CB 1.790 33.221 31.823 -0.652 0.000 0.988 59 V HN 0.439 nan 8.190 nan 0.000 0.478 60 V N 4.874 124.794 119.914 0.009 0.000 2.495 60 V HA 0.519 4.637 4.120 -0.003 0.000 0.298 60 V C -0.170 176.157 176.094 0.388 0.000 1.031 60 V CA -0.666 61.797 62.300 0.271 0.000 0.871 60 V CB 1.705 33.833 31.823 0.508 0.000 0.988 60 V HN 0.951 nan 8.190 nan 0.000 0.432 61 E N 1.974 122.443 120.200 0.449 0.000 2.312 61 E HA 0.851 5.199 4.350 -0.003 0.000 0.267 61 E C -0.078 176.715 176.600 0.321 0.000 0.894 61 E CA -0.651 56.035 56.400 0.477 0.000 0.773 61 E CB 2.756 32.788 29.700 0.555 0.000 1.241 61 E HN 0.952 nan 8.360 nan 0.000 0.432 62 G N 0.990 109.713 108.800 -0.128 0.000 2.322 62 G HA2 0.086 4.044 3.960 -0.003 0.000 0.295 62 G HA3 0.086 4.044 3.960 -0.003 0.000 0.295 62 G C -0.927 173.169 174.900 -1.340 0.000 1.369 62 G CA -0.695 43.873 45.100 -0.885 0.000 0.821 62 G HN 0.527 nan 8.290 nan 0.000 0.536 63 N N -0.763 117.132 118.700 -1.341 0.000 2.214 63 N HA 0.218 4.957 4.740 -0.003 0.000 0.214 63 N C 0.395 175.638 175.510 -0.444 0.000 1.132 63 N CA -0.483 51.990 53.050 -0.961 0.000 0.856 63 N CB -0.287 37.522 38.487 -1.130 0.000 1.020 63 N HN 0.521 nan 8.380 nan 0.000 0.509 64 F N 0.323 120.110 119.950 -0.272 0.000 2.435 64 F HA 0.498 5.023 4.527 -0.002 0.000 0.316 64 F C 0.623 176.403 175.800 -0.034 0.000 1.220 64 F CA -1.042 56.859 58.000 -0.164 0.000 1.241 64 F CB 0.332 39.205 39.000 -0.211 0.000 1.234 64 F HN -0.252 nan 8.300 nan 0.000 0.569 65 E N 0.846 121.176 120.200 0.216 0.000 2.349 65 E HA 0.084 4.432 4.350 -0.003 0.000 0.262 65 E C 0.616 177.409 176.600 0.321 0.000 1.088 65 E CA -0.336 56.181 56.400 0.195 0.000 0.899 65 E CB 0.381 30.162 29.700 0.135 0.000 1.044 65 E HN 0.610 nan 8.360 nan 0.000 0.420 66 N N 1.603 120.508 118.700 0.342 0.000 2.149 66 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 66 N C 1.570 177.287 175.510 0.346 0.000 1.019 66 N CA 1.203 54.526 53.050 0.455 0.000 0.857 66 N CB -0.266 38.426 38.487 0.343 0.000 0.997 66 N HN 0.469 nan 8.380 nan 0.000 0.426 67 R N 0.977 121.611 120.500 0.224 0.000 2.280 67 R HA 0.079 4.417 4.340 -0.003 0.000 0.207 67 R C 0.994 177.360 176.300 0.111 0.000 1.043 67 R CA 0.913 57.106 56.100 0.155 0.000 1.006 67 R CB -0.251 30.110 30.300 0.103 0.000 0.885 67 R HN 0.287 nan 8.270 nan 0.000 0.467 68 E N 0.350 120.626 120.200 0.127 0.000 2.479 68 E HA -0.076 4.272 4.350 -0.003 0.000 0.193 68 E C 1.039 177.573 176.600 -0.111 0.000 1.049 68 E CA -0.122 56.281 56.400 0.004 0.000 0.870 68 E CB -0.099 29.606 29.700 0.008 0.000 0.944 68 E HN 0.472 nan 8.360 nan 0.000 0.492 69 W N 2.297 123.480 121.300 -0.195 0.000 2.335 69 W HA -0.282 4.377 4.660 -0.002 0.000 0.311 69 W C 1.569 177.916 176.519 -0.286 0.000 1.213 69 W CA 1.559 58.682 57.345 -0.371 0.000 1.274 69 W CB 0.155 29.425 29.460 -0.315 0.000 1.148 69 W HN 0.058 nan 8.180 nan 0.000 0.498 70 E N 0.767 120.731 120.200 -0.394 0.000 2.085 70 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 70 E C 2.308 178.618 176.600 -0.484 0.000 0.994 70 E CA 2.405 58.508 56.400 -0.495 0.000 0.801 70 E CB -0.719 28.852 29.700 -0.215 0.000 0.743 70 E HN 0.268 nan 8.360 nan 0.000 0.453 71 A N -0.315 122.284 122.820 -0.367 0.000 1.873 71 A HA -0.122 4.196 4.320 -0.003 0.000 0.215 71 A C 2.485 179.823 177.584 -0.411 0.000 1.186 71 A CA 1.516 53.362 52.037 -0.319 0.000 0.616 71 A CB -0.690 18.169 19.000 -0.235 0.000 0.823 71 A HN 0.176 nan 8.150 nan 0.000 0.442 72 V N 0.239 119.815 119.914 -0.564 0.000 2.343 72 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 72 V C 2.660 178.400 176.094 -0.590 0.000 1.051 72 V CA 2.288 64.214 62.300 -0.623 0.000 1.036 72 V CB -0.838 30.374 31.823 -1.019 0.000 0.654 72 V HN 0.666 nan 8.190 nan 0.000 0.451 73 R N 0.095 120.023 120.500 -0.954 0.000 2.091 73 R HA -0.209 4.130 4.340 -0.003 0.000 0.238 73 R C 2.523 178.538 176.300 -0.475 0.000 1.136 73 R CA 2.000 57.528 56.100 -0.954 0.000 0.959 73 R CB -0.279 29.122 30.300 -1.499 0.000 0.856 73 R HN 0.417 nan 8.270 nan 0.000 0.437 74 R N 0.645 120.897 120.500 -0.413 0.000 2.081 74 R HA -0.127 4.211 4.340 -0.003 0.000 0.235 74 R C 2.094 178.283 176.300 -0.184 0.000 1.131 74 R CA 1.888 57.836 56.100 -0.253 0.000 0.960 74 R CB 0.012 30.180 30.300 -0.221 0.000 0.856 74 R HN 0.185 nan 8.270 nan 0.000 0.436 75 K N 0.131 120.415 120.400 -0.193 0.000 2.057 75 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 75 K C 2.106 178.671 176.600 -0.058 0.000 1.049 75 K CA 1.443 57.661 56.287 -0.115 0.000 0.931 75 K CB -0.104 32.317 32.500 -0.132 0.000 0.714 75 K HN 0.218 nan 8.250 nan 0.000 0.440 76 L N 0.461 121.629 121.223 -0.091 0.000 2.109 76 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 76 L C 2.333 179.182 176.870 -0.036 0.000 1.086 76 L CA 0.574 55.395 54.840 -0.031 0.000 0.760 76 L CB -0.414 41.641 42.059 -0.008 0.000 0.910 76 L HN -0.030 nan 8.230 nan 0.000 0.437 77 V N 0.177 120.044 119.914 -0.079 0.000 2.287 77 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 77 V C 2.522 178.558 176.094 -0.096 0.000 1.053 77 V CA 2.174 64.423 62.300 -0.085 0.000 1.027 77 V CB -0.430 31.331 31.823 -0.103 0.000 0.646 77 V HN 0.521 nan 8.190 nan 0.000 0.447 78 E N -0.955 119.199 120.200 -0.077 0.000 2.072 78 E HA -0.256 4.092 4.350 -0.003 0.000 0.191 78 E C 2.220 178.788 176.600 -0.054 0.000 0.985 78 E CA 1.527 57.883 56.400 -0.073 0.000 0.801 78 E CB -0.228 29.445 29.700 -0.046 0.000 0.750 78 E HN 0.695 nan 8.360 nan 0.000 0.452 79 Y N 0.892 121.117 120.300 -0.126 0.000 2.163 79 Y HA -0.087 4.462 4.550 -0.003 0.000 0.288 79 Y C 1.844 177.638 175.900 -0.177 0.000 1.136 79 Y CA 1.489 59.526 58.100 -0.105 0.000 1.147 79 Y CB -0.017 38.412 38.460 -0.052 0.000 0.987 79 Y HN 0.012 nan 8.280 nan 0.000 0.509 80 L N -0.406 120.686 121.223 -0.218 0.000 2.492 80 L HA 0.199 4.538 4.340 -0.003 0.000 0.223 80 L C 1.301 177.919 176.870 -0.420 0.000 1.132 80 L CA 0.597 55.210 54.840 -0.377 0.000 0.850 80 L CB -0.622 41.296 42.059 -0.235 0.000 0.966 80 L HN 0.433 nan 8.230 nan 0.000 0.454 81 G N 0.925 109.517 108.800 -0.345 0.000 2.368 81 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.290 81 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.290 81 G C 0.340 175.054 174.900 -0.309 0.000 1.098 81 G CA -0.062 44.811 45.100 -0.378 0.000 1.073 81 G HN 0.306 nan 8.290 nan 0.000 0.511 82 L N -0.778 120.326 121.223 -0.199 0.000 2.607 82 L HA 0.207 4.545 4.340 -0.003 0.000 0.228 82 L C 1.457 178.255 176.870 -0.120 0.000 1.123 82 L CA -0.099 54.662 54.840 -0.132 0.000 0.890 82 L CB -0.048 41.981 42.059 -0.051 0.000 1.103 82 L HN 0.356 nan 8.230 nan 0.000 0.468 83 Q N 0.632 120.343 119.800 -0.148 0.000 2.421 83 Q HA 0.033 4.371 4.340 -0.003 0.000 0.255 83 Q C 0.410 176.319 176.000 -0.152 0.000 1.013 83 Q CA -0.140 55.588 55.803 -0.126 0.000 0.895 83 Q CB 0.100 28.762 28.738 -0.126 0.000 1.271 83 Q HN -0.017 nan 8.270 nan 0.000 0.460 84 N N 3.085 121.717 118.700 -0.114 0.000 2.332 84 N HA -0.056 4.682 4.740 -0.003 0.000 0.274 84 N C -1.947 173.411 175.510 -0.253 0.000 1.351 84 N CA -0.861 52.109 53.050 -0.134 0.000 0.875 84 N CB 0.580 39.035 38.487 -0.054 0.000 1.140 84 N HN 0.388 nan 8.380 nan 0.000 0.489 85 P HA 0.070 nan 4.420 nan 0.000 0.261 85 P C 0.597 177.471 177.300 -0.709 0.000 1.352 85 P CA 0.101 62.764 63.100 -0.729 0.000 0.891 85 P CB 0.525 31.485 31.700 -1.233 0.000 1.383 86 E N 1.735 121.708 120.200 -0.379 0.000 2.058 86 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 86 E C 2.028 178.587 176.600 -0.068 0.000 0.997 86 E CA 1.528 57.853 56.400 -0.125 0.000 0.801 86 E CB -0.512 29.203 29.700 0.025 0.000 0.746 86 E HN 0.224 nan 8.360 nan 0.000 0.450 87 E N -0.595 119.559 120.200 -0.078 0.000 2.072 87 E HA -0.159 4.190 4.350 -0.003 0.000 0.191 87 E C 2.120 178.567 176.600 -0.254 0.000 0.985 87 E CA 0.927 57.321 56.400 -0.011 0.000 0.801 87 E CB -0.151 29.635 29.700 0.143 0.000 0.750 87 E HN 0.319 nan 8.360 nan 0.000 0.452 88 L N 0.500 121.375 121.223 -0.579 0.000 2.012 88 L HA -0.220 4.119 4.340 -0.003 0.000 0.210 88 L C 2.094 178.726 176.870 -0.396 0.000 1.073 88 L CA 1.774 55.967 54.840 -1.079 0.000 0.748 88 L CB -0.776 40.830 42.059 -0.754 0.000 0.891 88 L HN 0.171 nan 8.230 nan 0.000 0.431 89 Y N 0.185 120.322 120.300 -0.271 0.000 2.200 89 Y HA -0.168 4.380 4.550 -0.003 0.000 0.290 89 Y C 2.948 178.804 175.900 -0.074 0.000 1.137 89 Y CA 1.456 59.479 58.100 -0.129 0.000 1.163 89 Y CB -0.882 37.555 38.460 -0.038 0.000 0.988 89 Y HN 0.281 nan 8.280 nan 0.000 0.518 90 R N -0.522 120.047 120.500 0.115 0.000 2.096 90 R HA -0.244 4.094 4.340 -0.003 0.000 0.240 90 R C 2.311 178.648 176.300 0.063 0.000 1.139 90 R CA 1.886 58.034 56.100 0.080 0.000 0.952 90 R CB -0.763 29.590 30.300 0.088 0.000 0.854 90 R HN 0.304 nan 8.270 nan 0.000 0.436 91 F N 0.742 120.628 119.950 -0.107 0.000 2.102 91 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 91 F C 2.140 177.895 175.800 -0.075 0.000 1.105 91 F CA 1.728 59.680 58.000 -0.080 0.000 1.239 91 F CB -0.107 38.803 39.000 -0.150 0.000 0.991 91 F HN -0.010 nan 8.300 nan 0.000 0.474 92 M N -0.072 119.567 119.600 0.064 0.000 2.202 92 M HA -0.228 4.251 4.480 -0.003 0.000 0.262 92 M C 1.515 177.757 176.300 -0.097 0.000 1.063 92 M CA 1.563 56.846 55.300 -0.027 0.000 1.097 92 M CB -0.565 31.998 32.600 -0.063 0.000 1.382 92 M HN 0.051 nan 8.290 nan 0.000 0.413 93 D N 0.189 120.543 120.400 -0.076 0.000 2.218 93 D HA -0.068 4.570 4.640 -0.003 0.000 0.204 93 D C 1.876 178.114 176.300 -0.103 0.000 0.976 93 D CA 1.141 55.094 54.000 -0.078 0.000 0.853 93 D CB -0.312 40.461 40.800 -0.045 0.000 0.939 93 D HN 0.440 nan 8.370 nan 0.000 0.481 94 G N -0.553 108.153 108.800 -0.156 0.000 2.920 94 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.208 94 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.208 94 G C 0.199 174.992 174.900 -0.177 0.000 1.159 94 G CA -0.037 44.955 45.100 -0.179 0.000 0.784 94 G HN 0.087 nan 8.290 nan 0.000 0.535 95 D N -0.545 119.767 120.400 -0.147 0.000 2.863 95 D HA 0.115 4.753 4.640 -0.003 0.000 0.245 95 D C 0.683 176.949 176.300 -0.056 0.000 1.211 95 D CA -0.562 53.391 54.000 -0.078 0.000 0.888 95 D CB 1.878 42.654 40.800 -0.040 0.000 1.483 95 D HN 0.077 nan 8.370 nan 0.000 0.533 96 E N 2.588 122.760 120.200 -0.046 0.000 2.058 96 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 96 E C 1.068 177.604 176.600 -0.106 0.000 0.997 96 E CA 1.150 57.507 56.400 -0.071 0.000 0.801 96 E CB 0.391 30.053 29.700 -0.063 0.000 0.746 96 E HN 0.247 nan 8.360 nan 0.000 0.450 97 K N 0.382 120.696 120.400 -0.143 0.000 2.057 97 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 97 K C 2.281 178.770 176.600 -0.185 0.000 1.050 97 K CA 0.774 56.900 56.287 -0.270 0.000 0.935 97 K CB -0.521 31.568 32.500 -0.686 0.000 0.715 97 K HN 0.278 nan 8.250 nan 0.000 0.439 98 L N 0.339 121.520 121.223 -0.071 0.000 2.083 98 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 98 L C 2.752 179.551 176.870 -0.119 0.000 1.083 98 L CA 1.180 55.973 54.840 -0.078 0.000 0.752 98 L CB -0.389 41.661 42.059 -0.015 0.000 0.899 98 L HN 0.176 nan 8.230 nan 0.000 0.433 99 R N -0.054 120.382 120.500 -0.106 0.000 2.081 99 R HA -0.196 4.142 4.340 -0.003 0.000 0.235 99 R C 2.446 178.679 176.300 -0.111 0.000 1.131 99 R CA 1.393 57.428 56.100 -0.107 0.000 0.960 99 R CB -0.176 30.066 30.300 -0.098 0.000 0.856 99 R HN 0.247 nan 8.270 nan 0.000 0.436 100 M N 0.717 120.244 119.600 -0.121 0.000 2.065 100 M HA -0.199 4.279 4.480 -0.003 0.000 0.259 100 M C 1.966 178.197 176.300 -0.116 0.000 1.069 100 M CA 1.748 56.971 55.300 -0.128 0.000 1.110 100 M CB -0.528 31.989 32.600 -0.137 0.000 1.328 100 M HN 0.320 nan 8.290 nan 0.000 0.405 101 L N 0.315 121.471 121.223 -0.111 0.000 2.013 101 L HA -0.300 4.038 4.340 -0.003 0.000 0.212 101 L C 2.677 179.625 176.870 0.129 0.000 1.073 101 L CA 1.982 56.830 54.840 0.015 0.000 0.753 101 L CB -0.820 41.226 42.059 -0.022 0.000 0.890 101 L HN 0.426 nan 8.230 nan 0.000 0.432 102 K N -0.005 120.379 120.400 -0.027 0.000 2.063 102 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 102 K C 1.862 178.541 176.600 0.132 0.000 1.048 102 K CA 1.773 58.067 56.287 0.012 0.000 0.928 102 K CB 0.004 32.431 32.500 -0.121 0.000 0.713 102 K HN 0.318 nan 8.250 nan 0.000 0.442 103 N N 0.702 119.409 118.700 0.011 0.000 2.216 103 N HA -0.139 4.600 4.740 -0.003 0.000 0.183 103 N C 1.813 177.293 175.510 -0.051 0.000 1.017 103 N CA 0.880 53.919 53.050 -0.019 0.000 0.861 103 N CB -0.247 38.175 38.487 -0.108 0.000 0.986 103 N HN 0.274 nan 8.380 nan 0.000 0.428 104 R N -0.065 120.327 120.500 -0.180 0.000 2.091 104 R HA -0.041 4.297 4.340 -0.003 0.000 0.238 104 R C 0.092 176.053 176.300 -0.565 0.000 1.136 104 R CA 1.239 57.051 56.100 -0.481 0.000 0.959 104 R CB -0.068 29.778 30.300 -0.757 0.000 0.856 104 R HN 0.065 nan 8.270 nan 0.000 0.437 105 F N -0.160 119.901 119.950 0.186 0.000 2.963 105 F HA 0.201 4.726 4.527 -0.003 0.000 0.321 105 F C -0.628 175.339 175.800 0.278 0.000 1.234 105 F CA -1.107 57.009 58.000 0.194 0.000 1.296 105 F CB -0.146 38.911 39.000 0.096 0.000 0.981 105 F HN -0.059 nan 8.300 nan 0.000 0.507 106 Y N 1.134 121.561 120.300 0.212 0.000 2.620 106 Y HA 0.394 4.942 4.550 -0.003 0.000 0.330 106 Y C 1.258 177.306 175.900 0.245 0.000 1.186 106 Y CA 0.857 59.051 58.100 0.158 0.000 1.467 106 Y CB 0.661 39.128 38.460 0.012 0.000 1.262 106 Y HN 0.550 nan 8.280 nan 0.000 0.550 107 G N 4.587 113.024 108.800 -0.606 0.000 2.176 107 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.232 107 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.232 107 G C 0.776 175.721 174.900 0.075 0.000 0.986 107 G CA 0.248 45.205 45.100 -0.239 0.000 0.643 107 G HN 0.734 nan 8.290 nan 0.000 0.522 108 F N 1.899 121.879 119.950 0.050 0.000 2.216 108 F HA 0.302 4.828 4.527 -0.003 0.000 0.300 108 F C 2.093 177.872 175.800 -0.035 0.000 1.085 108 F CA 3.025 61.011 58.000 -0.023 0.000 1.326 108 F CB -0.032 38.856 39.000 -0.187 0.000 1.027 108 F HN 1.277 nan 8.300 nan 0.000 0.497 109 G N 0.761 109.673 108.800 0.188 0.000 2.525 109 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.248 109 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.248 109 G C -0.186 174.660 174.900 -0.089 0.000 1.238 109 G CA -0.113 44.892 45.100 -0.159 0.000 0.926 109 G HN 0.486 nan 8.290 nan 0.000 0.574 110 R N 0.421 120.758 120.500 -0.272 0.000 2.560 110 R HA 0.585 4.924 4.340 -0.003 0.000 0.270 110 R C 0.809 176.898 176.300 -0.351 0.000 1.074 110 R CA -0.002 55.967 56.100 -0.218 0.000 1.140 110 R CB 0.718 30.873 30.300 -0.241 0.000 1.073 110 R HN 1.123 nan 8.270 nan 0.000 0.527 111 A N 1.124 123.705 122.820 -0.398 0.000 2.477 111 A HA 0.366 4.685 4.320 -0.003 0.000 0.246 111 A C 0.692 177.780 177.584 -0.828 0.000 1.078 111 A CA 0.220 51.711 52.037 -0.911 0.000 0.770 111 A CB 0.395 18.508 19.000 -1.478 0.000 1.011 111 A HN 0.824 nan 8.150 nan 0.000 0.494 112 G N 0.570 108.857 108.800 -0.856 0.000 2.928 112 G HA2 0.522 4.481 3.960 -0.003 0.000 0.163 112 G HA3 0.522 4.481 3.960 -0.003 0.000 0.163 112 G C -0.087 174.568 174.900 -0.408 0.000 1.573 112 G CA -0.576 44.190 45.100 -0.556 0.000 1.084 112 G HN 0.710 nan 8.290 nan 0.000 0.569 113 L N -0.965 120.111 121.223 -0.245 0.000 2.309 113 L HA 0.442 4.781 4.340 -0.003 0.000 0.261 113 L C 0.565 177.429 176.870 -0.011 0.000 1.021 113 L CA -0.669 54.178 54.840 0.012 0.000 0.823 113 L CB 2.457 44.570 42.059 0.090 0.000 1.366 113 L HN 0.382 nan 8.230 nan 0.000 0.423 114 M N 0.724 120.419 119.600 0.157 0.000 2.419 114 M HA 0.177 4.655 4.480 -0.003 0.000 0.252 114 M C -0.358 176.116 176.300 0.290 0.000 1.143 114 M CA 0.061 55.466 55.300 0.174 0.000 0.985 114 M CB 0.314 32.988 32.600 0.124 0.000 1.489 114 M HN 0.644 nan 8.290 nan 0.000 0.484 115 S N -1.335 114.589 115.700 0.373 0.000 2.550 115 S HA 0.481 4.949 4.470 -0.003 0.000 0.270 115 S C 0.121 174.905 174.600 0.306 0.000 1.145 115 S CA -0.933 57.440 58.200 0.287 0.000 0.852 115 S CB 1.534 64.750 63.200 0.027 0.000 1.119 115 S HN 0.067 nan 8.310 nan 0.000 0.465 116 M N 1.737 121.392 119.600 0.092 0.000 2.514 116 M HA 0.206 4.684 4.480 -0.003 0.000 0.258 116 M C 0.688 177.006 176.300 0.029 0.000 1.119 116 M CA 0.559 55.853 55.300 -0.010 0.000 1.111 116 M CB -0.720 31.822 32.600 -0.097 0.000 1.390 116 M HN 0.981 nan 8.290 nan 0.000 0.475 117 S N -1.843 113.878 115.700 0.035 0.000 2.588 117 S HA 0.479 4.947 4.470 -0.003 0.000 0.275 117 S C 0.719 175.333 174.600 0.023 0.000 1.130 117 S CA -0.955 57.272 58.200 0.045 0.000 0.855 117 S CB 1.972 65.231 63.200 0.099 0.000 1.116 117 S HN -0.090 nan 8.310 nan 0.000 0.472 118 V N 1.110 121.042 119.914 0.030 0.000 2.287 118 V HA -0.093 4.025 4.120 -0.003 0.000 0.248 118 V C 2.050 178.155 176.094 0.017 0.000 1.053 118 V CA 2.458 64.761 62.300 0.004 0.000 1.027 118 V CB -1.198 30.618 31.823 -0.012 0.000 0.646 118 V HN 0.854 nan 8.190 nan 0.000 0.447 119 F N 1.304 121.217 119.950 -0.062 0.000 2.091 119 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 119 F C 2.538 178.276 175.800 -0.104 0.000 1.103 119 F CA 2.398 60.368 58.000 -0.049 0.000 1.228 119 F CB -0.458 38.553 39.000 0.018 0.000 0.984 119 F HN 0.289 nan 8.300 nan 0.000 0.477 120 E N -0.368 119.656 120.200 -0.293 0.000 2.058 120 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 120 E C 2.497 178.714 176.600 -0.639 0.000 0.997 120 E CA 1.263 57.180 56.400 -0.806 0.000 0.801 120 E CB -0.821 28.490 29.700 -0.647 0.000 0.746 120 E HN 0.506 nan 8.360 nan 0.000 0.450 121 G N 1.349 109.954 108.800 -0.324 0.000 2.446 121 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.217 121 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.217 121 G C 1.615 176.364 174.900 -0.251 0.000 1.168 121 G CA 1.077 46.045 45.100 -0.219 0.000 0.771 121 G HN 0.274 nan 8.290 nan 0.000 0.551 122 I N 1.394 121.806 120.570 -0.264 0.000 2.179 122 I HA -0.155 4.014 4.170 -0.003 0.000 0.242 122 I C 3.326 179.255 176.117 -0.314 0.000 1.088 122 I CA 0.989 62.129 61.300 -0.266 0.000 1.357 122 I CB -0.327 37.536 38.000 -0.229 0.000 1.051 122 I HN 0.238 nan 8.210 nan 0.000 0.409 123 A N 1.062 123.614 122.820 -0.447 0.000 1.883 123 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 123 A C 2.329 179.777 177.584 -0.226 0.000 1.186 123 A CA 1.890 53.705 52.037 -0.369 0.000 0.624 123 A CB -0.538 18.177 19.000 -0.476 0.000 0.822 123 A HN 0.347 nan 8.150 nan 0.000 0.444 124 K N -0.448 119.782 120.400 -0.284 0.000 2.097 124 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 124 K C 2.275 178.798 176.600 -0.127 0.000 1.050 124 K CA 0.972 57.160 56.287 -0.165 0.000 0.938 124 K CB -0.305 32.088 32.500 -0.178 0.000 0.718 124 K HN 0.452 nan 8.250 nan 0.000 0.442 125 A N 1.489 124.197 122.820 -0.186 0.000 1.933 125 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 125 A C 2.098 179.561 177.584 -0.203 0.000 1.175 125 A CA 1.236 53.133 52.037 -0.232 0.000 0.628 125 A CB -0.519 18.303 19.000 -0.297 0.000 0.814 125 A HN 0.159 nan 8.150 nan 0.000 0.444 126 I N -0.365 120.107 120.570 -0.163 0.000 2.202 126 I HA -0.247 3.922 4.170 -0.003 0.000 0.242 126 I C 2.275 178.366 176.117 -0.043 0.000 1.091 126 I CA 1.263 62.499 61.300 -0.105 0.000 1.368 126 I CB -0.341 37.592 38.000 -0.113 0.000 1.058 126 I HN 0.293 nan 8.210 nan 0.000 0.410 127 I N 0.295 120.840 120.570 -0.041 0.000 2.194 127 I HA -0.380 3.788 4.170 -0.003 0.000 0.246 127 I C 2.592 178.722 176.117 0.023 0.000 1.093 127 I CA 1.578 62.875 61.300 -0.005 0.000 1.355 127 I CB -0.447 37.553 38.000 -0.001 0.000 1.046 127 I HN 0.369 nan 8.210 nan 0.000 0.413 128 Q N 0.853 120.674 119.800 0.035 0.000 2.437 128 Q HA -0.135 4.203 4.340 -0.003 0.000 0.210 128 Q C 0.438 176.570 176.000 0.221 0.000 0.972 128 Q CA 0.397 56.272 55.803 0.120 0.000 0.903 128 Q CB 0.111 28.938 28.738 0.148 0.000 0.967 128 Q HN 0.532 nan 8.270 nan 0.000 0.486 129 Q N 0.622 120.538 119.800 0.194 0.000 2.262 129 Q HA -0.121 4.218 4.340 -0.003 0.000 0.298 129 Q C -0.334 175.768 176.000 0.171 0.000 1.083 129 Q CA 0.330 56.307 55.803 0.289 0.000 0.962 129 Q CB 0.405 29.256 28.738 0.189 0.000 1.104 129 Q HN 0.228 nan 8.270 nan 0.000 0.376 130 Q N -1.100 118.782 119.800 0.137 0.000 2.416 130 Q HA -0.229 4.109 4.340 -0.003 0.000 0.235 130 Q C -0.550 175.463 176.000 0.022 0.000 0.773 130 Q CA 1.617 57.439 55.803 0.032 0.000 1.286 130 Q CB -1.779 26.976 28.738 0.028 0.000 1.556 130 Q HN 0.750 nan 8.270 nan 0.000 0.650 131 I N -4.394 116.207 120.570 0.051 0.000 3.145 131 I HA 0.787 4.955 4.170 -0.003 0.000 0.313 131 I C 0.303 176.444 176.117 0.042 0.000 1.122 131 I CA -0.994 60.325 61.300 0.030 0.000 0.987 131 I CB 2.076 40.091 38.000 0.024 0.000 1.236 131 I HN 0.005 nan 8.210 nan 0.000 0.453 132 S N 1.278 116.990 115.700 0.020 0.000 2.593 132 S HA 0.220 4.688 4.470 -0.003 0.000 0.269 132 S C 0.628 175.267 174.600 0.066 0.000 1.334 132 S CA -0.333 57.886 58.200 0.032 0.000 1.015 132 S CB 0.852 64.053 63.200 0.002 0.000 0.912 132 S HN 0.691 nan 8.310 nan 0.000 0.541 133 F N 2.139 122.036 119.950 -0.089 0.000 2.134 133 F HA -0.065 4.461 4.527 -0.003 0.000 0.299 133 F C 2.144 177.886 175.800 -0.097 0.000 1.097 133 F CA 1.469 59.398 58.000 -0.118 0.000 1.264 133 F CB -0.791 38.084 39.000 -0.209 0.000 1.001 133 F HN 0.451 nan 8.300 nan 0.000 0.479 134 V N -0.486 119.355 119.914 -0.121 0.000 2.287 134 V HA -0.327 3.792 4.120 -0.003 0.000 0.248 134 V C 2.435 178.425 176.094 -0.173 0.000 1.053 134 V CA 1.806 63.999 62.300 -0.179 0.000 1.027 134 V CB -0.889 30.886 31.823 -0.079 0.000 0.646 134 V HN 0.249 nan 8.190 nan 0.000 0.447 135 V N 0.137 119.986 119.914 -0.108 0.000 2.407 135 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 135 V C 2.671 178.702 176.094 -0.106 0.000 1.055 135 V CA 1.960 64.210 62.300 -0.084 0.000 1.049 135 V CB -1.095 30.702 31.823 -0.044 0.000 0.662 135 V HN 0.573 nan 8.190 nan 0.000 0.455 136 A N -0.475 122.265 122.820 -0.134 0.000 1.902 136 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 136 A C 2.209 179.670 177.584 -0.204 0.000 1.181 136 A CA 1.658 53.612 52.037 -0.139 0.000 0.623 136 A CB -0.402 18.531 19.000 -0.112 0.000 0.818 136 A HN 0.528 nan 8.150 nan 0.000 0.443 137 E N 0.189 120.171 120.200 -0.364 0.000 2.106 137 E HA -0.158 4.190 4.350 -0.003 0.000 0.192 137 E C 1.939 178.441 176.600 -0.164 0.000 0.984 137 E CA 1.167 57.373 56.400 -0.324 0.000 0.806 137 E CB -0.274 29.136 29.700 -0.484 0.000 0.750 137 E HN 0.655 nan 8.360 nan 0.000 0.458 138 K N 0.511 120.825 120.400 -0.143 0.000 2.097 138 K HA -0.056 4.262 4.320 -0.003 0.000 0.206 138 K C 2.376 178.936 176.600 -0.067 0.000 1.049 138 K CA 0.671 56.902 56.287 -0.093 0.000 0.933 138 K CB -0.129 32.323 32.500 -0.080 0.000 0.717 138 K HN 0.068 nan 8.250 nan 0.000 0.442 139 L N 0.547 121.735 121.223 -0.058 0.000 2.046 139 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 139 L C 2.588 179.456 176.870 -0.003 0.000 1.077 139 L CA 1.146 55.971 54.840 -0.025 0.000 0.747 139 L CB -0.559 41.490 42.059 -0.016 0.000 0.896 139 L HN 0.210 nan 8.230 nan 0.000 0.432 140 A N 0.020 122.843 122.820 0.005 0.000 1.883 140 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 140 A C 2.513 180.116 177.584 0.032 0.000 1.186 140 A CA 1.957 54.041 52.037 0.078 0.000 0.624 140 A CB -0.834 18.231 19.000 0.109 0.000 0.822 140 A HN 0.428 nan 8.150 nan 0.000 0.444 141 A N -0.426 122.380 122.820 -0.023 0.000 1.933 141 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 141 A C 2.118 179.654 177.584 -0.080 0.000 1.175 141 A CA 1.768 53.764 52.037 -0.068 0.000 0.628 141 A CB -0.372 18.569 19.000 -0.098 0.000 0.814 141 A HN 0.463 nan 8.150 nan 0.000 0.444 142 K N -0.336 120.030 120.400 -0.058 0.000 2.026 142 K HA -0.076 4.243 4.320 -0.003 0.000 0.208 142 K C 1.858 178.426 176.600 -0.054 0.000 1.048 142 K CA 1.209 57.460 56.287 -0.059 0.000 0.929 142 K CB -0.446 32.034 32.500 -0.032 0.000 0.713 142 K HN 0.440 nan 8.250 nan 0.000 0.439 143 I N 1.107 121.672 120.570 -0.008 0.000 2.315 143 I HA -0.183 3.985 4.170 -0.003 0.000 0.248 143 I C 2.449 178.544 176.117 -0.036 0.000 1.117 143 I CA 0.936 62.265 61.300 0.048 0.000 1.404 143 I CB -0.883 37.132 38.000 0.026 0.000 1.071 143 I HN -0.140 nan 8.210 nan 0.000 0.419 144 V N 1.249 121.107 119.914 -0.094 0.000 2.358 144 V HA -0.172 3.947 4.120 -0.003 0.000 0.246 144 V C 2.690 178.754 176.094 -0.049 0.000 1.047 144 V CA 1.984 64.234 62.300 -0.083 0.000 1.035 144 V CB -1.329 30.477 31.823 -0.028 0.000 0.658 144 V HN 0.492 nan 8.190 nan 0.000 0.452 145 G N -0.509 108.235 108.800 -0.093 0.000 2.418 145 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 145 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 145 G C 1.758 176.572 174.900 -0.143 0.000 1.158 145 G CA 1.026 46.068 45.100 -0.096 0.000 0.771 145 G HN 0.456 nan 8.290 nan 0.000 0.545 146 R N -1.303 119.024 120.500 -0.288 0.000 2.112 146 R HA 0.208 4.546 4.340 -0.003 0.000 0.216 146 R C 1.407 177.323 176.300 -0.641 0.000 1.080 146 R CA 0.634 56.382 56.100 -0.586 0.000 0.996 146 R CB 0.009 29.723 30.300 -0.977 0.000 0.902 146 R HN 0.371 nan 8.270 nan 0.000 0.449 147 F N -0.838 119.081 119.950 -0.052 0.000 2.746 147 F HA 0.415 4.940 4.527 -0.002 0.000 0.313 147 F C 1.079 176.839 175.800 -0.066 0.000 1.095 147 F CA -0.197 57.767 58.000 -0.059 0.000 1.224 147 F CB 0.302 39.255 39.000 -0.079 0.000 1.060 147 F HN -0.028 nan 8.300 nan 0.000 0.584 148 G N 0.011 108.844 108.800 0.056 0.000 2.537 148 G HA2 0.193 4.151 3.960 -0.003 0.000 0.273 148 G HA3 0.193 4.151 3.960 -0.003 0.000 0.273 148 G C -0.446 174.495 174.900 0.070 0.000 1.189 148 G CA -0.434 44.690 45.100 0.040 0.000 0.881 148 G HN -0.098 nan 8.290 nan 0.000 0.535 149 D N -0.318 120.127 120.400 0.075 0.000 2.382 149 D HA 0.194 4.833 4.640 -0.003 0.000 0.240 149 D C -0.060 176.273 176.300 0.056 0.000 1.146 149 D CA 0.779 54.815 54.000 0.060 0.000 0.897 149 D CB 1.597 42.430 40.800 0.055 0.000 1.197 149 D HN 0.394 nan 8.370 nan 0.000 0.432 150 E N 0.623 120.832 120.200 0.014 0.000 2.246 150 E HA 0.416 4.764 4.350 -0.003 0.000 0.266 150 E C -1.608 174.969 176.600 -0.038 0.000 0.880 150 E CA -0.691 55.674 56.400 -0.058 0.000 0.762 150 E CB 1.775 31.441 29.700 -0.057 0.000 1.180 150 E HN 0.038 nan 8.360 nan 0.000 0.416 151 V N 3.685 123.580 119.914 -0.032 0.000 2.487 151 V HA 0.310 4.428 4.120 -0.003 0.000 0.298 151 V C -0.480 175.684 176.094 0.116 0.000 1.028 151 V CA -0.750 61.565 62.300 0.025 0.000 0.860 151 V CB 1.780 33.589 31.823 -0.023 0.000 0.991 151 V HN 0.696 nan 8.190 nan 0.000 0.427 152 E N 3.246 123.515 120.200 0.114 0.000 2.156 152 E HA 0.505 4.853 4.350 -0.003 0.000 0.279 152 E C -1.648 175.112 176.600 0.267 0.000 0.965 152 E CA -0.481 56.023 56.400 0.174 0.000 0.789 152 E CB 1.308 31.057 29.700 0.082 0.000 1.098 152 E HN 0.615 nan 8.360 nan 0.000 0.397 153 W N 5.450 126.827 121.300 0.127 0.000 3.372 153 W HA 0.286 4.945 4.660 -0.002 0.000 0.315 153 W C -0.444 176.172 176.519 0.160 0.000 1.223 153 W CA -0.219 57.161 57.345 0.059 0.000 1.202 153 W CB 0.685 30.063 29.460 -0.137 0.000 1.367 153 W HN 0.724 nan 8.180 nan 0.000 0.531 154 N N 1.325 119.559 118.700 -0.776 0.000 1.170 154 N HA -0.248 4.490 4.740 -0.003 0.000 0.121 154 N C 0.852 176.244 175.510 -0.196 0.000 0.786 154 N CA 2.829 55.544 53.050 -0.558 0.000 0.876 154 N CB -1.370 36.753 38.487 -0.608 0.000 1.094 154 N HN 0.846 nan 8.380 nan 0.000 0.586 155 G N -0.376 108.349 108.800 -0.125 0.000 3.434 155 G HA2 0.492 4.450 3.960 -0.003 0.000 0.258 155 G HA3 0.492 4.450 3.960 -0.003 0.000 0.258 155 G C -0.207 174.684 174.900 -0.015 0.000 1.128 155 G CA -0.065 45.001 45.100 -0.057 0.000 0.792 155 G HN 0.269 nan 8.290 nan 0.000 0.539 156 L N 0.250 121.500 121.223 0.046 0.000 2.342 156 L HA 0.488 4.826 4.340 -0.003 0.000 0.271 156 L C -0.292 176.601 176.870 0.039 0.000 1.008 156 L CA -0.951 53.889 54.840 -0.001 0.000 0.818 156 L CB 2.445 44.453 42.059 -0.085 0.000 1.296 156 L HN -0.088 nan 8.230 nan 0.000 0.427 157 K N 2.529 122.847 120.400 -0.137 0.000 2.183 157 K HA 0.510 4.829 4.320 -0.003 0.000 0.274 157 K C -1.375 174.928 176.600 -0.496 0.000 1.009 157 K CA -0.179 55.967 56.287 -0.235 0.000 0.888 157 K CB 1.127 33.441 32.500 -0.310 0.000 1.078 157 K HN 0.233 nan 8.250 nan 0.000 0.459 158 F N 2.559 122.267 119.950 -0.403 0.000 2.467 158 F HA 0.347 4.872 4.527 -0.003 0.000 0.336 158 F C -0.389 175.157 175.800 -0.423 0.000 1.123 158 F CA -0.947 56.879 58.000 -0.290 0.000 0.964 158 F CB 0.985 39.923 39.000 -0.102 0.000 1.136 158 F HN 0.380 nan 8.300 nan 0.000 0.447 159 Y N 0.991 121.343 120.300 0.086 0.000 2.409 159 Y HA 0.699 5.247 4.550 -0.003 0.000 0.339 159 Y C 0.545 176.482 175.900 0.062 0.000 1.033 159 Y CA -1.180 56.951 58.100 0.051 0.000 1.094 159 Y CB 1.893 40.354 38.460 0.001 0.000 1.210 159 Y HN 0.659 nan 8.280 nan 0.000 0.456 160 G N 1.413 110.335 108.800 0.204 0.000 2.473 160 G HA2 0.468 4.427 3.960 -0.003 0.000 0.321 160 G HA3 0.468 4.427 3.960 -0.003 0.000 0.321 160 G C -1.861 173.161 174.900 0.204 0.000 1.200 160 G CA -0.723 44.486 45.100 0.181 0.000 0.963 160 G HN 0.487 nan 8.290 nan 0.000 0.483 161 F N 1.667 121.684 119.950 0.111 0.000 2.471 161 F HA 0.402 4.927 4.527 -0.003 0.000 0.353 161 F C -1.573 174.317 175.800 0.150 0.000 1.113 161 F CA -1.591 56.479 58.000 0.118 0.000 1.262 161 F CB 0.935 39.995 39.000 0.099 0.000 1.146 161 F HN 0.148 nan 8.300 nan 0.000 0.578 162 P HA -0.007 nan 4.420 nan 0.000 0.263 162 P C -0.607 176.821 177.300 0.213 0.000 1.175 162 P CA 0.113 63.164 63.100 -0.081 0.000 0.761 162 P CB 0.171 31.747 31.700 -0.207 0.000 0.794 163 T N -0.048 114.593 114.554 0.145 0.000 2.802 163 T HA 0.039 4.387 4.350 -0.003 0.000 0.305 163 T C 1.258 175.927 174.700 -0.051 0.000 1.053 163 T CA -0.307 61.848 62.100 0.091 0.000 1.058 163 T CB 0.395 69.273 68.868 0.017 0.000 0.988 163 T HN 0.391 nan 8.240 nan 0.000 0.539 164 Q N 0.394 119.964 119.800 -0.384 0.000 2.096 164 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 164 Q C 2.286 178.116 176.000 -0.284 0.000 0.982 164 Q CA 1.964 57.356 55.803 -0.684 0.000 0.850 164 Q CB -0.256 28.019 28.738 -0.772 0.000 0.901 164 Q HN 0.791 nan 8.270 nan 0.000 0.422 165 E N 0.839 120.935 120.200 -0.172 0.000 2.085 165 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 165 E C 1.885 178.443 176.600 -0.070 0.000 0.994 165 E CA 1.402 57.743 56.400 -0.097 0.000 0.801 165 E CB -0.272 29.390 29.700 -0.062 0.000 0.743 165 E HN 0.411 nan 8.360 nan 0.000 0.453 166 A N 0.777 123.571 122.820 -0.044 0.000 1.933 166 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 166 A C 2.088 179.607 177.584 -0.108 0.000 1.175 166 A CA 1.074 53.100 52.037 -0.019 0.000 0.628 166 A CB -0.421 18.606 19.000 0.045 0.000 0.814 166 A HN 0.132 nan 8.150 nan 0.000 0.444 167 I N -0.007 120.506 120.570 -0.094 0.000 2.252 167 I HA -0.199 3.970 4.170 -0.003 0.000 0.245 167 I C 2.457 178.483 176.117 -0.152 0.000 1.102 167 I CA 1.127 62.350 61.300 -0.128 0.000 1.385 167 I CB -1.325 36.737 38.000 0.104 0.000 1.064 167 I HN 0.300 nan 8.210 nan 0.000 0.414 168 L N 0.362 121.520 121.223 -0.109 0.000 2.046 168 L HA -0.244 4.095 4.340 -0.003 0.000 0.208 168 L C 2.584 179.395 176.870 -0.099 0.000 1.077 168 L CA 1.288 56.074 54.840 -0.090 0.000 0.747 168 L CB -0.618 41.396 42.059 -0.075 0.000 0.896 168 L HN 0.176 nan 8.230 nan 0.000 0.432 169 K N 0.739 121.078 120.400 -0.103 0.000 2.025 169 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 169 K C 2.039 178.552 176.600 -0.144 0.000 1.049 169 K CA 1.618 57.855 56.287 -0.083 0.000 0.933 169 K CB -0.439 32.041 32.500 -0.034 0.000 0.714 169 K HN 0.192 nan 8.250 nan 0.000 0.438 170 A N 0.194 122.806 122.820 -0.346 0.000 1.908 170 A HA 0.112 4.431 4.320 -0.003 0.000 0.218 170 A C 1.294 178.685 177.584 -0.321 0.000 1.181 170 A CA 1.673 53.321 52.037 -0.648 0.000 0.627 170 A CB -1.442 16.591 19.000 -1.612 0.000 0.818 170 A HN 0.680 nan 8.150 nan 0.000 0.445 171 G N -2.709 105.954 108.800 -0.229 0.000 2.877 171 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.279 171 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.279 171 G C 0.635 175.473 174.900 -0.103 0.000 1.431 171 G CA -0.091 44.936 45.100 -0.121 0.000 0.883 171 G HN 0.895 nan 8.290 nan 0.000 0.547 172 V N 0.371 120.253 119.914 -0.053 0.000 2.282 172 V HA -0.187 3.931 4.120 -0.003 0.000 0.249 172 V C 2.787 178.867 176.094 -0.023 0.000 1.057 172 V CA 2.918 65.198 62.300 -0.032 0.000 1.032 172 V CB -0.532 31.284 31.823 -0.013 0.000 0.645 172 V HN 0.738 nan 8.190 nan 0.000 0.447 173 E N 0.358 120.550 120.200 -0.014 0.000 2.150 173 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 173 E C 2.329 178.947 176.600 0.029 0.000 0.985 173 E CA 1.349 57.754 56.400 0.008 0.000 0.814 173 E CB -0.694 29.014 29.700 0.014 0.000 0.752 173 E HN 0.633 nan 8.360 nan 0.000 0.466 174 G N 1.134 109.943 108.800 0.015 0.000 2.402 174 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.216 174 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.216 174 G C 1.740 176.721 174.900 0.135 0.000 1.162 174 G CA 0.425 45.588 45.100 0.105 0.000 0.777 174 G HN 0.175 nan 8.290 nan 0.000 0.539 175 L N -0.251 120.967 121.223 -0.008 0.000 2.056 175 L HA -0.032 4.307 4.340 -0.003 0.000 0.207 175 L C 3.159 180.061 176.870 0.053 0.000 1.078 175 L CA 0.956 55.813 54.840 0.028 0.000 0.749 175 L CB -0.408 41.632 42.059 -0.031 0.000 0.901 175 L HN 0.154 nan 8.230 nan 0.000 0.433 176 R N 0.275 120.796 120.500 0.035 0.000 2.096 176 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 176 R C 2.135 178.460 176.300 0.042 0.000 1.127 176 R CA 1.346 57.465 56.100 0.031 0.000 0.968 176 R CB -0.307 30.006 30.300 0.021 0.000 0.861 176 R HN 0.462 nan 8.270 nan 0.000 0.440 177 E N 0.005 120.242 120.200 0.061 0.000 2.118 177 E HA -0.197 4.151 4.350 -0.003 0.000 0.195 177 E C 1.759 178.392 176.600 0.055 0.000 0.992 177 E CA 1.168 57.604 56.400 0.061 0.000 0.804 177 E CB -0.081 29.668 29.700 0.082 0.000 0.741 177 E HN 0.350 nan 8.360 nan 0.000 0.458 178 C N -0.488 118.863 119.300 0.084 0.000 2.522 178 C HA 0.179 4.638 4.460 -0.003 0.000 0.271 178 C C 1.748 176.757 174.990 0.032 0.000 1.425 178 C CA 0.579 59.634 59.018 0.061 0.000 1.751 178 C CB -0.713 27.095 27.740 0.114 0.000 1.775 178 C HN 0.742 nan 8.230 nan 0.000 0.557 179 G N -0.679 108.139 108.800 0.030 0.000 2.260 179 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.179 179 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.179 179 G C -0.198 174.711 174.900 0.015 0.000 1.002 179 G CA -0.599 44.510 45.100 0.015 0.000 0.677 179 G HN 0.288 nan 8.290 nan 0.000 0.486 180 L N 2.890 124.126 121.223 0.022 0.000 2.416 180 L HA 0.545 4.883 4.340 -0.003 0.000 0.272 180 L C 1.567 178.445 176.870 0.014 0.000 1.161 180 L CA 0.601 55.451 54.840 0.017 0.000 0.845 180 L CB 1.214 43.284 42.059 0.019 0.000 1.119 180 L HN 0.526 nan 8.230 nan 0.000 0.464 181 S N 3.578 119.286 115.700 0.012 0.000 2.566 181 S HA 0.018 4.487 4.470 -0.003 0.000 0.280 181 S C 1.371 175.977 174.600 0.010 0.000 1.343 181 S CA 0.044 58.251 58.200 0.011 0.000 1.036 181 S CB 0.413 63.621 63.200 0.012 0.000 0.866 181 S HN 0.720 nan 8.310 nan 0.000 0.526 182 R N 1.595 122.101 120.500 0.010 0.000 2.091 182 R HA -0.148 4.191 4.340 -0.003 0.000 0.238 182 R C 2.556 178.862 176.300 0.009 0.000 1.136 182 R CA 1.640 57.745 56.100 0.009 0.000 0.959 182 R CB -0.321 29.984 30.300 0.009 0.000 0.856 182 R HN 0.831 nan 8.270 nan 0.000 0.437 183 R N 1.043 121.550 120.500 0.011 0.000 2.115 183 R HA -0.092 4.246 4.340 -0.003 0.000 0.226 183 R C 1.538 177.844 176.300 0.009 0.000 1.100 183 R CA 1.525 57.632 56.100 0.012 0.000 0.980 183 R CB -0.116 30.193 30.300 0.015 0.000 0.875 183 R HN 0.238 nan 8.270 nan 0.000 0.445 184 K N 0.492 120.897 120.400 0.008 0.000 2.002 184 K HA -0.057 4.261 4.320 -0.003 0.000 0.209 184 K C 2.237 178.835 176.600 -0.003 0.000 1.048 184 K CA 1.638 57.926 56.287 0.001 0.000 0.930 184 K CB -0.257 32.246 32.500 0.005 0.000 0.714 184 K HN 0.232 nan 8.250 nan 0.000 0.438 185 A N 1.722 124.543 122.820 0.001 0.000 1.892 185 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 185 A C 1.955 179.537 177.584 -0.003 0.000 1.188 185 A CA 1.844 53.879 52.037 -0.004 0.000 0.631 185 A CB -0.550 18.448 19.000 -0.004 0.000 0.822 185 A HN 0.347 nan 8.150 nan 0.000 0.447 186 E N -1.074 119.128 120.200 0.003 0.000 2.085 186 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 186 E C 1.962 178.570 176.600 0.014 0.000 0.994 186 E CA 1.289 57.694 56.400 0.009 0.000 0.801 186 E CB -0.242 29.466 29.700 0.013 0.000 0.743 186 E HN 0.496 nan 8.360 nan 0.000 0.453 187 L N 1.032 122.258 121.223 0.005 0.000 2.056 187 L HA -0.110 4.229 4.340 -0.003 0.000 0.207 187 L C 2.038 178.890 176.870 -0.030 0.000 1.078 187 L CA 1.373 56.208 54.840 -0.008 0.000 0.749 187 L CB -0.247 41.798 42.059 -0.023 0.000 0.901 187 L HN 0.104 nan 8.230 nan 0.000 0.433 188 I N -1.687 118.871 120.570 -0.020 0.000 2.226 188 I HA -0.289 3.880 4.170 -0.003 0.000 0.245 188 I C 2.331 178.498 176.117 0.082 0.000 1.100 188 I CA 1.160 62.466 61.300 0.010 0.000 1.374 188 I CB -0.391 37.611 38.000 0.002 0.000 1.057 188 I HN 0.055 nan 8.210 nan 0.000 0.413 189 V N 0.645 120.586 119.914 0.045 0.000 2.332 189 V HA -0.318 3.801 4.120 -0.003 0.000 0.248 189 V C 2.479 178.601 176.094 0.046 0.000 1.055 189 V CA 2.093 64.416 62.300 0.039 0.000 1.038 189 V CB -0.654 31.171 31.823 0.004 0.000 0.651 189 V HN 0.480 nan 8.190 nan 0.000 0.450 190 E N -0.066 120.162 120.200 0.046 0.000 2.070 190 E HA -0.240 4.108 4.350 -0.003 0.000 0.197 190 E C 2.235 178.879 176.600 0.072 0.000 1.004 190 E CA 1.736 58.182 56.400 0.077 0.000 0.805 190 E CB -0.059 29.706 29.700 0.109 0.000 0.744 190 E HN 0.452 nan 8.360 nan 0.000 0.451 191 I N 0.962 121.520 120.570 -0.020 0.000 2.286 191 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 191 I C 2.544 178.719 176.117 0.096 0.000 1.115 191 I CA 1.208 62.471 61.300 -0.062 0.000 1.392 191 I CB -1.478 36.446 38.000 -0.127 0.000 1.065 191 I HN 0.146 nan 8.210 nan 0.000 0.418 192 A N 0.883 123.783 122.820 0.133 0.000 2.024 192 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 192 A C 2.246 179.758 177.584 -0.120 0.000 1.164 192 A CA 1.403 53.374 52.037 -0.109 0.000 0.643 192 A CB -0.526 18.432 19.000 -0.070 0.000 0.806 192 A HN 0.389 nan 8.150 nan 0.000 0.451 193 K N 0.317 120.706 120.400 -0.017 0.000 2.362 193 K HA -0.025 4.294 4.320 -0.003 0.000 0.200 193 K C -0.147 176.471 176.600 0.030 0.000 1.046 193 K CA 0.381 56.670 56.287 0.004 0.000 0.952 193 K CB 0.067 32.591 32.500 0.041 0.000 0.753 193 K HN 0.453 nan 8.250 nan 0.000 0.466 194 E N 2.053 122.289 120.200 0.059 0.000 2.344 194 E HA 0.034 4.383 4.350 -0.003 0.000 0.270 194 E C -0.038 176.584 176.600 0.038 0.000 1.021 194 E CA 0.266 56.733 56.400 0.111 0.000 0.887 194 E CB 0.800 30.631 29.700 0.217 0.000 0.997 194 E HN 0.108 nan 8.360 nan 0.000 0.429 195 E N 1.875 122.102 120.200 0.045 0.000 2.318 195 E HA 0.107 4.455 4.350 -0.003 0.000 0.265 195 E C 0.204 176.808 176.600 0.007 0.000 1.069 195 E CA -0.466 55.941 56.400 0.012 0.000 0.893 195 E CB 0.651 30.363 29.700 0.020 0.000 1.076 195 E HN 0.374 nan 8.360 nan 0.000 0.414 196 N N 0.914 119.609 118.700 -0.009 0.000 2.714 196 N HA -0.233 4.506 4.740 -0.003 0.000 0.250 196 N C 0.830 176.311 175.510 -0.049 0.000 1.117 196 N CA 0.305 53.347 53.050 -0.012 0.000 0.719 196 N CB -1.110 37.388 38.487 0.017 0.000 1.081 196 N HN 0.338 nan 8.380 nan 0.000 0.557 197 L N 1.377 122.569 121.223 -0.051 0.000 2.131 197 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 197 L C 2.279 179.093 176.870 -0.093 0.000 1.092 197 L CA 2.095 56.889 54.840 -0.077 0.000 0.759 197 L CB -0.352 41.708 42.059 0.002 0.000 0.903 197 L HN 0.165 nan 8.230 nan 0.000 0.435 198 E N 0.068 120.240 120.200 -0.047 0.000 2.265 198 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 198 E C 1.926 178.490 176.600 -0.059 0.000 0.996 198 E CA 1.200 57.578 56.400 -0.038 0.000 0.832 198 E CB -0.109 29.583 29.700 -0.014 0.000 0.756 198 E HN 0.608 nan 8.360 nan 0.000 0.491 199 E N -0.404 119.758 120.200 -0.064 0.000 2.333 199 E HA -0.169 4.180 4.350 -0.003 0.000 0.198 199 E C 1.749 178.277 176.600 -0.120 0.000 1.007 199 E CA 0.401 56.790 56.400 -0.019 0.000 0.845 199 E CB -0.114 29.634 29.700 0.079 0.000 0.766 199 E HN 0.213 nan 8.360 nan 0.000 0.507 200 L N 1.633 122.628 121.223 -0.381 0.000 2.127 200 L HA -0.208 4.131 4.340 -0.003 0.000 0.211 200 L C 1.851 178.578 176.870 -0.237 0.000 1.089 200 L CA 1.714 56.155 54.840 -0.666 0.000 0.757 200 L CB -0.135 41.574 42.059 -0.583 0.000 0.899 200 L HN -0.073 nan 8.230 nan 0.000 0.434 201 K N -0.519 119.822 120.400 -0.099 0.000 2.160 201 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 201 K C 1.445 178.076 176.600 0.052 0.000 1.047 201 K CA 1.570 57.849 56.287 -0.012 0.000 0.930 201 K CB -0.049 32.446 32.500 -0.008 0.000 0.720 201 K HN 0.485 nan 8.250 nan 0.000 0.450 202 E N -0.819 119.444 120.200 0.106 0.000 2.474 202 E HA -0.028 4.320 4.350 -0.003 0.000 0.195 202 E C -0.047 176.703 176.600 0.250 0.000 1.039 202 E CA 0.072 56.559 56.400 0.146 0.000 0.881 202 E CB 0.149 29.924 29.700 0.126 0.000 0.970 202 E HN 0.171 nan 8.360 nan 0.000 0.486 203 W N 2.124 123.413 121.300 -0.018 0.000 2.126 203 W HA 0.367 5.025 4.660 -0.003 0.000 0.346 203 W C 1.342 177.865 176.519 0.006 0.000 1.279 203 W CA -0.504 56.834 57.345 -0.012 0.000 1.259 203 W CB 0.083 29.532 29.460 -0.017 0.000 1.133 203 W HN -0.117 nan 8.180 nan 0.000 0.592 204 G N 0.793 109.720 108.800 0.210 0.000 2.594 204 G HA2 0.060 4.019 3.960 -0.003 0.000 0.243 204 G HA3 0.060 4.019 3.960 -0.003 0.000 0.243 204 G C 0.553 175.568 174.900 0.192 0.000 1.229 204 G CA -0.370 44.813 45.100 0.139 0.000 0.843 204 G HN 0.628 nan 8.290 nan 0.000 0.578 205 E N 0.289 120.573 120.200 0.139 0.000 2.049 205 E HA -0.181 4.168 4.350 -0.003 0.000 0.198 205 E C 2.239 178.957 176.600 0.197 0.000 1.007 205 E CA 1.778 58.269 56.400 0.150 0.000 0.809 205 E CB 0.048 29.804 29.700 0.093 0.000 0.749 205 E HN 0.738 nan 8.360 nan 0.000 0.450 206 E N 0.365 120.657 120.200 0.153 0.000 2.072 206 E HA -0.191 4.158 4.350 -0.003 0.000 0.191 206 E C 2.059 178.811 176.600 0.254 0.000 0.985 206 E CA 1.018 57.520 56.400 0.171 0.000 0.801 206 E CB 0.024 29.779 29.700 0.092 0.000 0.750 206 E HN 0.192 nan 8.360 nan 0.000 0.452 207 E N 0.889 121.232 120.200 0.237 0.000 2.077 207 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 207 E C 1.891 178.825 176.600 0.557 0.000 0.989 207 E CA 1.265 57.852 56.400 0.313 0.000 0.800 207 E CB -0.252 29.544 29.700 0.160 0.000 0.746 207 E HN 0.267 nan 8.360 nan 0.000 0.452 208 A N 0.085 123.222 122.820 0.529 0.000 1.898 208 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 208 A C 2.132 179.913 177.584 0.327 0.000 1.181 208 A CA 1.456 53.732 52.037 0.398 0.000 0.620 208 A CB -0.889 18.262 19.000 0.251 0.000 0.819 208 A HN 0.401 nan 8.150 nan 0.000 0.442 209 Y N 0.569 120.988 120.300 0.200 0.000 2.128 209 Y HA -0.245 4.304 4.550 -0.003 0.000 0.284 209 Y C 2.407 178.404 175.900 0.162 0.000 1.154 209 Y CA 2.353 60.542 58.100 0.148 0.000 1.149 209 Y CB -0.243 38.286 38.460 0.114 0.000 0.976 209 Y HN 0.528 nan 8.280 nan 0.000 0.505 210 E N -1.023 119.357 120.200 0.301 0.000 2.038 210 E HA -0.342 4.006 4.350 -0.003 0.000 0.195 210 E C 2.179 178.872 176.600 0.155 0.000 1.000 210 E CA 1.732 58.259 56.400 0.212 0.000 0.803 210 E CB -0.676 29.178 29.700 0.257 0.000 0.750 210 E HN 0.654 nan 8.360 nan 0.000 0.448 211 Y N 1.201 121.592 120.300 0.152 0.000 2.114 211 Y HA -0.216 4.332 4.550 -0.003 0.000 0.284 211 Y C 2.114 178.098 175.900 0.141 0.000 1.143 211 Y CA 1.860 60.044 58.100 0.141 0.000 1.135 211 Y CB -0.400 38.147 38.460 0.143 0.000 0.980 211 Y HN 0.029 nan 8.280 nan 0.000 0.499 212 L N -0.389 120.858 121.223 0.039 0.000 2.017 212 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 212 L C 2.529 179.357 176.870 -0.070 0.000 1.073 212 L CA 2.146 56.950 54.840 -0.060 0.000 0.745 212 L CB -1.109 40.898 42.059 -0.087 0.000 0.894 212 L HN 0.396 nan 8.230 nan 0.000 0.432 213 T N -3.956 110.469 114.554 -0.215 0.000 3.085 213 T HA -0.085 4.263 4.350 -0.003 0.000 0.263 213 T C 1.903 176.533 174.700 -0.117 0.000 1.127 213 T CA 0.768 62.738 62.100 -0.217 0.000 1.103 213 T CB -0.331 68.298 68.868 -0.399 0.000 0.921 213 T HN 0.408 nan 8.240 nan 0.000 0.510 214 S N 0.440 116.054 115.700 -0.143 0.000 2.474 214 S HA 0.108 4.576 4.470 -0.003 0.000 0.235 214 S C 0.258 174.653 174.600 -0.341 0.000 0.997 214 S CA -0.361 57.699 58.200 -0.233 0.000 0.949 214 S CB -0.990 62.035 63.200 -0.293 0.000 0.766 214 S HN 0.481 nan 8.310 nan 0.000 0.517 215 F N 3.544 123.370 119.950 -0.207 0.000 2.427 215 F HA 0.314 4.840 4.527 -0.003 0.000 0.352 215 F C 0.767 176.503 175.800 -0.106 0.000 1.100 215 F CA -1.043 56.860 58.000 -0.161 0.000 1.191 215 F CB 0.803 39.686 39.000 -0.194 0.000 1.128 215 F HN 0.104 nan 8.300 nan 0.000 0.533 216 K N 2.051 122.494 120.400 0.072 0.000 2.378 216 K HA 0.477 4.796 4.320 -0.003 0.000 0.288 216 K C 0.706 177.340 176.600 0.056 0.000 1.057 216 K CA 0.385 56.697 56.287 0.042 0.000 0.971 216 K CB 0.374 32.887 32.500 0.022 0.000 0.975 216 K HN 0.936 nan 8.250 nan 0.000 0.475 217 G N 3.284 112.109 108.800 0.040 0.000 2.229 217 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.189 217 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.189 217 G C -0.064 174.849 174.900 0.022 0.000 1.000 217 G CA -0.404 44.716 45.100 0.033 0.000 0.663 217 G HN 0.606 nan 8.290 nan 0.000 0.493 218 I N 2.220 122.799 120.570 0.015 0.000 2.328 218 I HA 0.576 4.745 4.170 -0.003 0.000 0.287 218 I C 1.066 177.169 176.117 -0.023 0.000 1.012 218 I CA -0.171 61.115 61.300 -0.025 0.000 1.195 218 I CB 1.208 39.172 38.000 -0.060 0.000 1.350 218 I HN 0.161 nan 8.210 nan 0.000 0.464 219 G N 4.641 113.448 108.800 0.011 0.000 2.828 219 G HA2 0.299 4.257 3.960 -0.003 0.000 0.244 219 G HA3 0.299 4.257 3.960 -0.003 0.000 0.244 219 G C 0.672 175.607 174.900 0.057 0.000 1.365 219 G CA -0.492 44.633 45.100 0.040 0.000 1.041 219 G HN 0.612 nan 8.290 nan 0.000 0.560 220 R N -1.539 119.063 120.500 0.169 0.000 2.083 220 R HA -0.125 4.214 4.340 -0.003 0.000 0.237 220 R C 2.167 178.639 176.300 0.286 0.000 1.137 220 R CA 2.043 58.325 56.100 0.302 0.000 0.951 220 R CB -0.418 30.076 30.300 0.322 0.000 0.851 220 R HN 0.592 nan 8.270 nan 0.000 0.434 221 W N 1.270 122.622 121.300 0.087 0.000 2.354 221 W HA -0.125 4.533 4.660 -0.003 0.000 0.315 221 W C 1.895 178.440 176.519 0.043 0.000 1.206 221 W CA 2.137 59.517 57.345 0.059 0.000 1.290 221 W CB -0.826 28.653 29.460 0.032 0.000 1.152 221 W HN -0.023 nan 8.180 nan 0.000 0.489 222 T N 0.921 115.312 114.554 -0.272 0.000 2.720 222 T HA -0.203 4.146 4.350 -0.003 0.000 0.268 222 T C 1.947 176.464 174.700 -0.305 0.000 1.037 222 T CA 2.234 64.031 62.100 -0.506 0.000 1.144 222 T CB -0.938 67.760 68.868 -0.283 0.000 0.864 222 T HN 0.272 nan 8.240 nan 0.000 0.444 223 A N 1.552 124.283 122.820 -0.149 0.000 1.873 223 A HA -0.096 4.223 4.320 -0.003 0.000 0.215 223 A C 2.208 179.806 177.584 0.023 0.000 1.186 223 A CA 1.445 53.423 52.037 -0.099 0.000 0.616 223 A CB -0.468 18.378 19.000 -0.256 0.000 0.823 223 A HN 0.558 nan 8.150 nan 0.000 0.442 224 E N -0.710 119.549 120.200 0.098 0.000 2.106 224 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 224 E C 1.922 178.520 176.600 -0.004 0.000 0.984 224 E CA 1.041 57.508 56.400 0.112 0.000 0.806 224 E CB -0.239 29.555 29.700 0.157 0.000 0.750 224 E HN 0.466 nan 8.360 nan 0.000 0.458 225 L N 0.797 121.927 121.223 -0.156 0.000 2.017 225 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 225 L C 2.265 179.063 176.870 -0.120 0.000 1.073 225 L CA 1.369 56.091 54.840 -0.197 0.000 0.745 225 L CB -0.370 41.385 42.059 -0.506 0.000 0.894 225 L HN -0.052 nan 8.230 nan 0.000 0.432 226 V N -0.443 119.382 119.914 -0.148 0.000 2.287 226 V HA -0.341 3.778 4.120 -0.003 0.000 0.248 226 V C 2.573 178.656 176.094 -0.018 0.000 1.053 226 V CA 2.125 64.369 62.300 -0.093 0.000 1.027 226 V CB -0.560 31.195 31.823 -0.113 0.000 0.646 226 V HN 0.429 nan 8.190 nan 0.000 0.447 227 L N 0.531 121.766 121.223 0.018 0.000 2.043 227 L HA -0.235 4.103 4.340 -0.003 0.000 0.212 227 L C 2.675 179.586 176.870 0.068 0.000 1.075 227 L CA 2.200 57.077 54.840 0.062 0.000 0.752 227 L CB -0.565 41.561 42.059 0.111 0.000 0.891 227 L HN 0.593 nan 8.230 nan 0.000 0.432 228 S N -0.030 115.717 115.700 0.078 0.000 2.356 228 S HA -0.105 4.364 4.470 -0.003 0.000 0.219 228 S C 1.889 176.589 174.600 0.168 0.000 1.036 228 S CA 0.856 59.128 58.200 0.121 0.000 0.965 228 S CB -0.658 62.623 63.200 0.134 0.000 0.864 228 S HN 0.547 nan 8.310 nan 0.000 0.471 229 I N -0.936 119.731 120.570 0.161 0.000 2.876 229 I HA 0.414 4.582 4.170 -0.003 0.000 0.264 229 I C 2.068 178.271 176.117 0.142 0.000 1.204 229 I CA 0.785 62.218 61.300 0.221 0.000 1.485 229 I CB -0.151 37.930 38.000 0.134 0.000 1.103 229 I HN 0.350 nan 8.210 nan 0.000 0.446 230 A N 1.165 124.025 122.820 0.066 0.000 2.026 230 A HA 0.398 4.717 4.320 -0.003 0.000 0.201 230 A C 2.049 179.653 177.584 0.032 0.000 1.318 230 A CA 0.071 52.131 52.037 0.037 0.000 0.857 230 A CB -0.229 18.759 19.000 -0.020 0.000 0.939 230 A HN 0.391 nan 8.150 nan 0.000 0.476 231 L N -0.881 120.358 121.223 0.028 0.000 2.554 231 L HA 0.228 4.566 4.340 -0.003 0.000 0.225 231 L C 1.600 178.484 176.870 0.023 0.000 1.104 231 L CA 0.666 55.519 54.840 0.020 0.000 0.866 231 L CB -0.040 42.032 42.059 0.021 0.000 1.047 231 L HN 0.563 nan 8.230 nan 0.000 0.468 232 G N 0.967 109.785 108.800 0.030 0.000 2.179 232 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.257 232 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.257 232 G C 0.156 175.060 174.900 0.008 0.000 1.010 232 G CA 0.162 45.265 45.100 0.005 0.000 0.736 232 G HN 0.186 nan 8.290 nan 0.000 0.513 233 K N -0.054 120.367 120.400 0.035 0.000 2.118 233 K HA 0.314 4.632 4.320 -0.003 0.000 0.267 233 K C 0.209 176.841 176.600 0.053 0.000 0.991 233 K CA -1.199 55.112 56.287 0.040 0.000 0.916 233 K CB 0.844 33.380 32.500 0.061 0.000 1.041 233 K HN 0.111 nan 8.250 nan 0.000 0.455 234 N N 1.602 120.324 118.700 0.037 0.000 3.178 234 N HA 0.060 4.799 4.740 -0.003 0.000 0.300 234 N C -1.393 174.177 175.510 0.099 0.000 1.242 234 N CA -0.039 53.044 53.050 0.055 0.000 1.192 234 N CB -0.208 38.276 38.487 -0.005 0.000 1.463 234 N HN 0.180 nan 8.380 nan 0.000 0.539 235 V N 2.718 122.711 119.914 0.132 0.000 2.448 235 V HA 0.393 4.511 4.120 -0.003 0.000 0.295 235 V C -0.603 175.622 176.094 0.219 0.000 1.025 235 V CA -0.945 61.446 62.300 0.150 0.000 0.859 235 V CB 1.065 32.959 31.823 0.118 0.000 0.988 235 V HN 0.241 nan 8.190 nan 0.000 0.431 236 F N 8.221 128.222 119.950 0.086 0.000 2.361 236 F HA 0.593 5.118 4.527 -0.003 0.000 0.364 236 F C -1.954 173.924 175.800 0.130 0.000 1.117 236 F CA -2.566 55.504 58.000 0.116 0.000 1.071 236 F CB 1.935 41.017 39.000 0.137 0.000 1.188 236 F HN 0.333 nan 8.300 nan 0.000 0.464 237 P HA 0.154 nan 4.420 nan 0.000 0.244 237 P C -0.008 177.258 177.300 -0.058 0.000 1.769 237 P CA 0.153 63.220 63.100 -0.056 0.000 1.102 237 P CB 0.677 32.383 31.700 0.009 0.000 1.937 238 A N 2.635 125.496 122.820 0.068 0.000 2.066 238 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 238 A C 1.722 179.368 177.584 0.104 0.000 1.157 238 A CA 1.080 53.200 52.037 0.138 0.000 0.670 238 A CB -0.553 18.594 19.000 0.246 0.000 0.804 238 A HN 0.282 nan 8.150 nan 0.000 0.453 239 D N 0.518 120.992 120.400 0.124 0.000 2.312 239 D HA -0.078 4.560 4.640 -0.003 0.000 0.211 239 D C 0.200 176.430 176.300 -0.116 0.000 0.964 239 D CA 0.366 54.388 54.000 0.037 0.000 0.877 239 D CB -0.179 40.671 40.800 0.084 0.000 0.924 239 D HN 0.460 nan 8.370 nan 0.000 0.515 240 D N 0.869 121.277 120.400 0.013 0.000 2.450 240 D HA -0.048 4.590 4.640 -0.003 0.000 0.247 240 D C 1.350 177.598 176.300 -0.085 0.000 1.162 240 D CA -0.188 53.775 54.000 -0.061 0.000 0.879 240 D CB 1.314 42.320 40.800 0.344 0.000 1.163 240 D HN -0.044 nan 8.370 nan 0.000 0.472 241 L N 4.258 125.366 121.223 -0.192 0.000 2.083 241 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 241 L C 2.605 179.465 176.870 -0.017 0.000 1.083 241 L CA 1.760 56.533 54.840 -0.110 0.000 0.752 241 L CB -0.314 41.652 42.059 -0.155 0.000 0.899 241 L HN 0.658 nan 8.230 nan 0.000 0.433 242 G N -1.053 107.756 108.800 0.016 0.000 2.418 242 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 242 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 242 G C 1.596 176.579 174.900 0.138 0.000 1.158 242 G CA 0.996 46.144 45.100 0.079 0.000 0.771 242 G HN 0.227 nan 8.290 nan 0.000 0.545 243 V N 0.660 120.658 119.914 0.140 0.000 2.295 243 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 243 V C 2.943 179.145 176.094 0.180 0.000 1.049 243 V CA 2.118 64.496 62.300 0.129 0.000 1.024 243 V CB -0.497 31.332 31.823 0.010 0.000 0.648 243 V HN 0.318 nan 8.190 nan 0.000 0.447 244 R N -0.299 120.275 120.500 0.123 0.000 2.083 244 R HA -0.144 4.195 4.340 -0.003 0.000 0.237 244 R C 2.557 178.936 176.300 0.131 0.000 1.137 244 R CA 1.613 57.780 56.100 0.112 0.000 0.951 244 R CB -0.397 29.927 30.300 0.039 0.000 0.851 244 R HN 0.480 nan 8.270 nan 0.000 0.434 245 R N 0.292 120.860 120.500 0.113 0.000 2.080 245 R HA -0.141 4.197 4.340 -0.003 0.000 0.236 245 R C 2.399 178.831 176.300 0.219 0.000 1.137 245 R CA 1.620 57.797 56.100 0.128 0.000 0.943 245 R CB -0.502 29.849 30.300 0.084 0.000 0.846 245 R HN 0.237 nan 8.270 nan 0.000 0.431 246 A N 0.655 123.639 122.820 0.272 0.000 1.877 246 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 246 A C 2.394 180.216 177.584 0.398 0.000 1.186 246 A CA 1.482 53.768 52.037 0.415 0.000 0.620 246 A CB -0.550 18.698 19.000 0.413 0.000 0.822 246 A HN 0.134 nan 8.150 nan 0.000 0.443 247 V N -0.112 120.037 119.914 0.390 0.000 2.427 247 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 247 V C 2.757 179.169 176.094 0.532 0.000 1.051 247 V CA 2.216 64.816 62.300 0.500 0.000 1.048 247 V CB -0.691 31.427 31.823 0.492 0.000 0.666 247 V HN 0.553 nan 8.190 nan 0.000 0.456 248 S N -0.501 115.431 115.700 0.386 0.000 2.368 248 S HA -0.205 4.263 4.470 -0.003 0.000 0.224 248 S C 2.116 176.944 174.600 0.379 0.000 1.029 248 S CA 1.647 60.072 58.200 0.375 0.000 0.988 248 S CB -0.319 62.985 63.200 0.173 0.000 0.838 248 S HN 0.514 nan 8.310 nan 0.000 0.462 249 R N 0.778 121.470 120.500 0.321 0.000 2.096 249 R HA 0.053 4.391 4.340 -0.003 0.000 0.235 249 R C 2.135 178.599 176.300 0.274 0.000 1.127 249 R CA 1.002 57.285 56.100 0.305 0.000 0.968 249 R CB -0.287 30.233 30.300 0.367 0.000 0.861 249 R HN 0.342 nan 8.270 nan 0.000 0.440 250 L N -1.313 120.043 121.223 0.222 0.000 2.072 250 L HA -0.142 4.196 4.340 -0.003 0.000 0.205 250 L C 1.379 178.116 176.870 -0.223 0.000 1.079 250 L CA 1.267 56.057 54.840 -0.084 0.000 0.752 250 L CB -0.078 41.811 42.059 -0.283 0.000 0.906 250 L HN 0.281 nan 8.230 nan 0.000 0.436 251 Y N -3.376 116.990 120.300 0.110 0.000 2.426 251 Y HA 0.166 4.715 4.550 -0.003 0.000 0.249 251 Y C 0.829 176.499 175.900 -0.384 0.000 1.103 251 Y CA -0.187 57.828 58.100 -0.141 0.000 1.256 251 Y CB 0.601 38.933 38.460 -0.213 0.000 1.208 251 Y HN -0.046 nan 8.280 nan 0.000 0.519 252 F N -0.681 119.383 119.950 0.190 0.000 2.791 252 F HA 0.253 4.778 4.527 -0.003 0.000 0.316 252 F C 0.523 176.381 175.800 0.095 0.000 1.134 252 F CA -0.812 57.265 58.000 0.129 0.000 1.222 252 F CB -0.011 39.059 39.000 0.118 0.000 1.034 252 F HN -0.170 nan 8.300 nan 0.000 0.516 253 N N 1.541 120.356 118.700 0.192 0.000 2.710 253 N HA -0.224 4.514 4.740 -0.003 0.000 0.249 253 N C 1.178 176.775 175.510 0.145 0.000 1.059 253 N CA 1.234 54.367 53.050 0.139 0.000 0.720 253 N CB -0.878 37.666 38.487 0.096 0.000 0.983 253 N HN 0.742 nan 8.380 nan 0.000 0.544 254 G N -1.668 107.239 108.800 0.179 0.000 2.179 254 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.260 254 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.260 254 G C -0.352 174.617 174.900 0.115 0.000 0.977 254 G CA 0.326 45.508 45.100 0.137 0.000 0.641 254 G HN 0.466 nan 8.290 nan 0.000 0.533 255 E N 0.516 120.800 120.200 0.140 0.000 2.104 255 E HA 0.292 4.641 4.350 -0.003 0.000 0.278 255 E C 0.680 177.310 176.600 0.051 0.000 1.127 255 E CA -0.689 55.768 56.400 0.095 0.000 0.897 255 E CB 0.875 30.643 29.700 0.114 0.000 1.043 255 E HN 0.410 nan 8.360 nan 0.000 0.410 256 I N 4.291 124.873 120.570 0.019 0.000 2.828 256 I HA -0.199 3.970 4.170 -0.003 0.000 0.292 256 I C 0.202 176.267 176.117 -0.087 0.000 1.206 256 I CA 0.631 61.922 61.300 -0.016 0.000 1.420 256 I CB 0.112 38.106 38.000 -0.010 0.000 1.368 256 I HN 0.227 nan 8.210 nan 0.000 0.556 257 Q N 5.298 125.007 119.800 -0.152 0.000 2.215 257 Q HA 0.434 4.772 4.340 -0.003 0.000 0.256 257 Q C 0.037 175.951 176.000 -0.144 0.000 0.972 257 Q CA -0.587 55.062 55.803 -0.256 0.000 0.889 257 Q CB 1.475 29.878 28.738 -0.557 0.000 1.281 257 Q HN 0.770 nan 8.270 nan 0.000 0.456 258 S N -0.606 115.013 115.700 -0.135 0.000 2.593 258 S HA 0.345 4.813 4.470 -0.003 0.000 0.269 258 S C 1.075 175.646 174.600 -0.048 0.000 1.334 258 S CA -0.019 58.136 58.200 -0.075 0.000 1.015 258 S CB 0.988 64.150 63.200 -0.063 0.000 0.912 258 S HN 0.670 nan 8.310 nan 0.000 0.541 259 A N 1.413 124.225 122.820 -0.014 0.000 1.940 259 A HA -0.161 4.158 4.320 -0.003 0.000 0.219 259 A C 2.182 179.786 177.584 0.032 0.000 1.176 259 A CA 1.736 53.789 52.037 0.027 0.000 0.631 259 A CB -1.239 17.783 19.000 0.036 0.000 0.814 259 A HN 1.043 nan 8.150 nan 0.000 0.446 260 E N -0.321 119.884 120.200 0.007 0.000 2.110 260 E HA -0.258 4.090 4.350 -0.003 0.000 0.193 260 E C 1.888 178.480 176.600 -0.013 0.000 0.988 260 E CA 1.501 57.904 56.400 0.003 0.000 0.804 260 E CB -0.249 29.449 29.700 -0.003 0.000 0.745 260 E HN 0.443 nan 8.360 nan 0.000 0.458 261 K N 1.250 121.624 120.400 -0.044 0.000 2.057 261 K HA -0.053 4.265 4.320 -0.003 0.000 0.206 261 K C 2.049 178.620 176.600 -0.049 0.000 1.050 261 K CA 1.133 57.378 56.287 -0.071 0.000 0.935 261 K CB -0.320 32.073 32.500 -0.178 0.000 0.715 261 K HN 0.094 nan 8.250 nan 0.000 0.439 262 V N 0.877 120.778 119.914 -0.020 0.000 2.343 262 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 262 V C 2.409 178.533 176.094 0.049 0.000 1.051 262 V CA 2.017 64.355 62.300 0.064 0.000 1.036 262 V CB -0.458 31.466 31.823 0.168 0.000 0.654 262 V HN 0.325 nan 8.190 nan 0.000 0.451 263 R N -0.410 120.136 120.500 0.077 0.000 2.117 263 R HA -0.230 4.108 4.340 -0.003 0.000 0.243 263 R C 2.459 178.715 176.300 -0.073 0.000 1.143 263 R CA 1.968 58.098 56.100 0.050 0.000 0.968 263 R CB -0.273 30.068 30.300 0.068 0.000 0.863 263 R HN 0.669 nan 8.270 nan 0.000 0.444 264 E N 0.428 120.583 120.200 -0.075 0.000 2.047 264 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 264 E C 1.923 178.404 176.600 -0.198 0.000 0.987 264 E CA 0.957 57.296 56.400 -0.102 0.000 0.799 264 E CB 0.081 29.748 29.700 -0.055 0.000 0.752 264 E HN 0.162 nan 8.360 nan 0.000 0.449 265 I N 1.628 122.053 120.570 -0.242 0.000 2.118 265 I HA -0.283 3.885 4.170 -0.003 0.000 0.241 265 I C 2.622 178.233 176.117 -0.843 0.000 1.070 265 I CA 1.541 62.556 61.300 -0.475 0.000 1.327 265 I CB -1.553 36.195 38.000 -0.420 0.000 1.034 265 I HN 0.173 nan 8.210 nan 0.000 0.405 266 A N 0.330 122.604 122.820 -0.910 0.000 1.908 266 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 266 A C 2.482 179.728 177.584 -0.563 0.000 1.181 266 A CA 1.537 52.881 52.037 -1.155 0.000 0.627 266 A CB -0.613 17.748 19.000 -1.064 0.000 0.818 266 A HN 0.341 nan 8.150 nan 0.000 0.445 267 R N -0.524 119.774 120.500 -0.337 0.000 2.083 267 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 267 R C 2.159 178.361 176.300 -0.162 0.000 1.137 267 R CA 1.819 57.810 56.100 -0.181 0.000 0.951 267 R CB -0.291 29.936 30.300 -0.121 0.000 0.851 267 R HN 0.714 nan 8.270 nan 0.000 0.434 268 E N -0.504 119.564 120.200 -0.221 0.000 2.107 268 E HA -0.116 4.233 4.350 -0.003 0.000 0.191 268 E C 1.925 178.442 176.600 -0.138 0.000 0.982 268 E CA 0.880 57.180 56.400 -0.167 0.000 0.809 268 E CB 0.180 29.769 29.700 -0.185 0.000 0.756 268 E HN 0.254 nan 8.360 nan 0.000 0.459 269 R N -1.099 119.251 120.500 -0.251 0.000 2.316 269 R HA 0.134 4.472 4.340 -0.003 0.000 0.201 269 R C 1.299 177.826 176.300 0.377 0.000 0.888 269 R CA 0.086 56.143 56.100 -0.071 0.000 1.041 269 R CB 0.461 30.602 30.300 -0.266 0.000 1.115 269 R HN 0.091 nan 8.270 nan 0.000 0.559 270 F N 0.305 120.305 119.950 0.083 0.000 2.559 270 F HA 0.363 4.888 4.527 -0.003 0.000 0.286 270 F C 1.839 177.668 175.800 0.048 0.000 1.108 270 F CA 0.215 58.290 58.000 0.126 0.000 1.436 270 F CB -0.965 37.960 39.000 -0.125 0.000 1.130 270 F HN 0.126 nan 8.300 nan 0.000 0.584 271 G N 2.362 111.259 108.800 0.162 0.000 2.652 271 G HA2 -0.415 3.543 3.960 -0.003 0.000 0.318 271 G HA3 -0.415 3.543 3.960 -0.003 0.000 0.318 271 G C 1.452 176.265 174.900 -0.144 0.000 1.295 271 G CA 1.065 46.169 45.100 0.007 0.000 0.999 271 G HN 0.480 nan 8.290 nan 0.000 0.548 272 R N -0.074 120.215 120.500 -0.351 0.000 2.285 272 R HA 0.149 4.487 4.340 -0.003 0.000 0.213 272 R C 1.743 177.660 176.300 -0.639 0.000 1.068 272 R CA 1.952 57.748 56.100 -0.506 0.000 1.004 272 R CB -0.245 29.660 30.300 -0.658 0.000 0.873 272 R HN 0.397 nan 8.270 nan 0.000 0.467 273 F N 0.759 120.494 119.950 -0.358 0.000 2.641 273 F HA 0.425 4.950 4.527 -0.003 0.000 0.302 273 F C 2.110 177.827 175.800 -0.140 0.000 1.098 273 F CA -0.347 57.466 58.000 -0.311 0.000 1.318 273 F CB 0.496 39.175 39.000 -0.534 0.000 1.035 273 F HN 0.073 nan 8.300 nan 0.000 0.551 274 A N 0.432 123.300 122.820 0.080 0.000 1.908 274 A HA -0.225 4.094 4.320 -0.003 0.000 0.218 274 A C 2.471 180.217 177.584 0.270 0.000 1.181 274 A CA 1.676 53.822 52.037 0.182 0.000 0.627 274 A CB -0.577 18.543 19.000 0.200 0.000 0.818 274 A HN 0.337 nan 8.150 nan 0.000 0.445 275 R N -0.415 120.200 120.500 0.192 0.000 2.096 275 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 275 R C 1.443 177.812 176.300 0.115 0.000 1.127 275 R CA 1.703 57.905 56.100 0.169 0.000 0.968 275 R CB -0.293 30.052 30.300 0.075 0.000 0.861 275 R HN 0.604 nan 8.270 nan 0.000 0.440 276 D N 0.246 120.693 120.400 0.079 0.000 2.103 276 D HA -0.139 4.500 4.640 -0.003 0.000 0.199 276 D C 1.969 178.412 176.300 0.238 0.000 0.978 276 D CA 1.229 55.282 54.000 0.087 0.000 0.829 276 D CB -0.084 40.781 40.800 0.107 0.000 0.981 276 D HN 0.295 nan 8.370 nan 0.000 0.464 277 I N 1.082 121.720 120.570 0.114 0.000 2.361 277 I HA -0.244 3.924 4.170 -0.003 0.000 0.251 277 I C 2.470 178.635 176.117 0.081 0.000 1.133 277 I CA 0.338 61.633 61.300 -0.007 0.000 1.413 277 I CB -0.138 37.598 38.000 -0.440 0.000 1.073 277 I HN -0.015 nan 8.210 nan 0.000 0.424 278 L N 0.512 121.833 121.223 0.162 0.000 2.043 278 L HA -0.243 4.096 4.340 -0.003 0.000 0.212 278 L C 2.190 178.910 176.870 -0.250 0.000 1.075 278 L CA 2.067 56.894 54.840 -0.022 0.000 0.752 278 L CB -0.700 41.352 42.059 -0.012 0.000 0.891 278 L HN 0.032 nan 8.230 nan 0.000 0.432 279 F N -1.337 118.504 119.950 -0.182 0.000 2.186 279 F HA -0.177 4.349 4.527 -0.003 0.000 0.299 279 F C 2.247 177.910 175.800 -0.228 0.000 1.090 279 F CA 1.329 59.277 58.000 -0.087 0.000 1.307 279 F CB -1.117 37.833 39.000 -0.084 0.000 1.019 279 F HN 0.090 nan 8.300 nan 0.000 0.489 280 Y N -0.156 120.105 120.300 -0.065 0.000 2.224 280 Y HA -0.206 4.343 4.550 -0.003 0.000 0.289 280 Y C 2.358 178.217 175.900 -0.069 0.000 1.146 280 Y CA 1.222 59.232 58.100 -0.151 0.000 1.182 280 Y CB -0.849 37.596 38.460 -0.026 0.000 0.983 280 Y HN -0.007 nan 8.280 nan 0.000 0.524 281 L N -1.999 119.267 121.223 0.073 0.000 2.093 281 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 281 L C 2.039 178.967 176.870 0.096 0.000 1.085 281 L CA 0.879 55.774 54.840 0.091 0.000 0.755 281 L CB -0.620 41.464 42.059 0.041 0.000 0.904 281 L HN 0.144 nan 8.230 nan 0.000 0.435 282 F N 0.326 120.253 119.950 -0.039 0.000 2.102 282 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 282 F C 2.352 177.977 175.800 -0.293 0.000 1.105 282 F CA 1.096 58.969 58.000 -0.211 0.000 1.239 282 F CB -1.021 37.764 39.000 -0.359 0.000 0.991 282 F HN -0.065 nan 8.300 nan 0.000 0.474 283 L N -1.709 119.421 121.223 -0.154 0.000 2.046 283 L HA -0.280 4.059 4.340 -0.003 0.000 0.208 283 L C 2.434 179.276 176.870 -0.047 0.000 1.077 283 L CA 1.497 56.102 54.840 -0.391 0.000 0.747 283 L CB -0.904 40.474 42.059 -1.135 0.000 0.896 283 L HN 0.099 nan 8.230 nan 0.000 0.432 284 Y N 0.967 121.304 120.300 0.061 0.000 2.145 284 Y HA -0.333 4.216 4.550 -0.003 0.000 0.286 284 Y C 2.364 178.423 175.900 0.266 0.000 1.145 284 Y CA 2.063 60.400 58.100 0.395 0.000 1.148 284 Y CB -0.278 38.404 38.460 0.369 0.000 0.981 284 Y HN 0.256 nan 8.280 nan 0.000 0.507 285 D N -0.734 119.791 120.400 0.209 0.000 2.144 285 D HA -0.155 4.483 4.640 -0.003 0.000 0.199 285 D C 2.143 178.398 176.300 -0.075 0.000 0.984 285 D CA 1.477 55.515 54.000 0.063 0.000 0.834 285 D CB -0.036 40.825 40.800 0.101 0.000 0.955 285 D HN 0.287 nan 8.370 nan 0.000 0.465 286 R N -1.384 118.993 120.500 -0.205 0.000 2.093 286 R HA 0.009 4.347 4.340 -0.003 0.000 0.224 286 R C 1.199 177.274 176.300 -0.374 0.000 1.101 286 R CA 0.834 56.664 56.100 -0.450 0.000 0.979 286 R CB -0.045 29.710 30.300 -0.909 0.000 0.877 286 R HN 0.251 nan 8.270 nan 0.000 0.441 287 F N -2.298 117.705 119.950 0.088 0.000 2.706 287 F HA 0.225 4.750 4.527 -0.003 0.000 0.308 287 F C 0.237 176.187 175.800 0.250 0.000 1.095 287 F CA -0.429 57.680 58.000 0.181 0.000 1.244 287 F CB 0.655 39.837 39.000 0.302 0.000 1.063 287 F HN -0.158 nan 8.300 nan 0.000 0.582 288 F N 0.395 120.372 119.950 0.045 0.000 2.520 288 F HA 0.371 4.897 4.527 -0.003 0.000 0.371 288 F C 0.649 176.275 175.800 -0.289 0.000 1.540 288 F CA -0.195 57.712 58.000 -0.155 0.000 1.091 288 F CB 0.137 38.965 39.000 -0.286 0.000 1.488 288 F HN -0.076 nan 8.300 nan 0.000 0.538 289 S N -1.038 114.529 115.700 -0.221 0.000 1.660 289 S HA 0.023 4.491 4.470 -0.003 0.000 0.105 289 S C 0.335 174.865 174.600 -0.117 0.000 0.494 289 S CA 0.090 58.159 58.200 -0.219 0.000 1.581 289 S CB -0.566 62.512 63.200 -0.204 0.000 0.827 289 S HN 0.182 nan 8.310 nan 0.000 0.258 294 L N 1.397 122.611 121.223 -0.015 0.000 3.212 294 L HA -0.194 4.145 4.340 -0.003 0.000 0.540 294 L C -0.170 176.694 176.870 -0.009 0.000 1.001 294 L CA 0.096 54.929 54.840 -0.011 0.000 1.266 294 L CB -1.054 40.998 42.059 -0.011 0.000 1.138 294 L HN 0.354 nan 8.230 nan 0.000 0.581 295 V N 0.000 119.909 119.914 -0.008 0.000 2.409 295 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 295 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 295 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 295 V HN 0.000 nan 8.190 nan 0.000 0.556