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 2dym_1_E DATA FIRST_RESID -1 DATA SEQUENCE AHMNDIKQLL WNGELNVLVS IDPSFLMXXX XXEIAVLRIR VPRETYLVNY DATA SEQUENCE MPLIWNKXXX XXXXXXXXXX EKYFWFEHNK TPIPWNYPVG VLFDCLAXXX DATA SEQUENCE XXXXXSFENQ VKDVLTFLRI HLVMGDSLPP TIIPIASSKT QAEKFWFHQW DATA SEQUENCE KQVCFILNGS SKAIMSLSVN EARKFWGSVI TRNFQDFIEI SNKISSSRPR DATA SEQUENCE HIPLIIQTSR TXXXXRISQP TISMTGVNPT LKDIEGDILX XXXXXXXXDV DATA SEQUENCE MVICQGIEIP WHMLLYDLYS KLRSFDGFLY ITLVPI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.519 177.584 -0.109 0.000 1.274 -1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 -1 A CB 0.000 18.876 19.000 -0.207 0.000 0.831 0 H N 0.011 119.101 119.070 0.034 0.000 2.290 0 H HA -0.117 4.440 4.556 0.001 0.000 0.298 0 H C 2.183 177.535 175.328 0.040 0.000 1.087 0 H CA 2.018 58.085 56.048 0.032 0.000 1.291 0 H CB -0.267 29.512 29.762 0.028 0.000 1.369 0 H HN 0.554 nan 8.280 nan 0.000 0.492 1 M N 0.676 120.376 119.600 0.168 0.000 2.159 1 M HA -0.158 4.322 4.480 0.000 0.000 0.263 1 M C 2.189 178.563 176.300 0.124 0.000 1.063 1 M CA 1.335 56.706 55.300 0.118 0.000 1.110 1 M CB -0.051 32.605 32.600 0.093 0.000 1.374 1 M HN 0.143 nan 8.290 nan 0.000 0.411 2 N N 0.225 118.996 118.700 0.119 0.000 2.216 2 N HA -0.177 4.563 4.740 0.000 0.000 0.183 2 N C 0.908 176.495 175.510 0.129 0.000 1.017 2 N CA 1.512 54.662 53.050 0.167 0.000 0.861 2 N CB -0.128 38.442 38.487 0.138 0.000 0.986 2 N HN 0.394 nan 8.380 nan 0.000 0.428 3 D N 1.139 121.573 120.400 0.056 0.000 2.097 3 D HA -0.070 4.570 4.640 0.000 0.000 0.197 3 D C 2.125 178.440 176.300 0.025 0.000 0.984 3 D CA 0.621 54.626 54.000 0.008 0.000 0.826 3 D CB -0.261 40.531 40.800 -0.013 0.000 0.973 3 D HN 0.361 nan 8.370 nan 0.000 0.460 4 I N 0.956 121.564 120.570 0.064 0.000 2.163 4 I HA -0.273 3.897 4.170 0.000 0.000 0.243 4 I C 2.294 178.464 176.117 0.087 0.000 1.085 4 I CA 1.242 62.582 61.300 0.067 0.000 1.347 4 I CB -0.131 37.914 38.000 0.075 0.000 1.044 4 I HN -0.054 nan 8.210 nan 0.000 0.408 5 K N 0.029 120.519 120.400 0.150 0.000 2.148 5 K HA -0.175 4.146 4.320 0.000 0.000 0.204 5 K C 2.216 178.932 176.600 0.193 0.000 1.050 5 K CA 0.902 57.345 56.287 0.261 0.000 0.942 5 K CB -0.100 32.638 32.500 0.396 0.000 0.724 5 K HN 0.296 nan 8.250 nan 0.000 0.446 6 Q N 0.473 120.224 119.800 -0.082 0.000 2.084 6 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 6 Q C 2.095 177.993 176.000 -0.171 0.000 0.978 6 Q CA 1.091 56.603 55.803 -0.485 0.000 0.844 6 Q CB -0.082 28.386 28.738 -0.451 0.000 0.898 6 Q HN 0.198 nan 8.270 nan 0.000 0.426 7 L N 0.446 121.627 121.223 -0.070 0.000 2.046 7 L HA -0.153 4.187 4.340 0.000 0.000 0.208 7 L C 2.321 179.181 176.870 -0.017 0.000 1.077 7 L CA 1.383 56.197 54.840 -0.044 0.000 0.747 7 L CB -1.209 40.836 42.059 -0.024 0.000 0.896 7 L HN 0.200 nan 8.230 nan 0.000 0.432 8 L N -2.603 118.646 121.223 0.044 0.000 2.056 8 L HA -0.261 4.079 4.340 0.000 0.000 0.207 8 L C 2.488 179.391 176.870 0.056 0.000 1.078 8 L CA 1.245 56.120 54.840 0.059 0.000 0.749 8 L CB -0.696 41.440 42.059 0.127 0.000 0.901 8 L HN 0.464 nan 8.230 nan 0.000 0.433 9 W N 1.787 123.030 121.300 -0.095 0.000 2.374 9 W HA -0.177 4.483 4.660 0.000 0.000 0.288 9 W C 1.648 178.065 176.519 -0.170 0.000 1.218 9 W CA 1.529 58.800 57.345 -0.122 0.000 1.245 9 W CB -0.120 29.309 29.460 -0.052 0.000 1.126 9 W HN 0.314 nan 8.180 nan 0.000 0.545 10 N N -0.437 118.226 118.700 -0.061 0.000 2.398 10 N HA 0.030 4.770 4.740 0.000 0.000 0.188 10 N C 0.971 176.367 175.510 -0.190 0.000 1.122 10 N CA -0.126 52.836 53.050 -0.146 0.000 0.866 10 N CB -0.131 38.294 38.487 -0.103 0.000 0.970 10 N HN -0.102 nan 8.380 nan 0.000 0.462 11 G N 1.145 109.834 108.800 -0.186 0.000 2.321 11 G HA2 0.033 3.993 3.960 0.000 0.000 0.237 11 G HA3 0.033 3.993 3.960 0.000 0.000 0.237 11 G C -0.418 174.321 174.900 -0.268 0.000 1.282 11 G CA 0.183 45.162 45.100 -0.203 0.000 0.886 11 G HN 0.214 nan 8.290 nan 0.000 0.528 12 E N 0.978 121.017 120.200 -0.268 0.000 2.372 12 E HA 0.509 4.859 4.350 0.000 0.000 0.279 12 E C -1.119 175.291 176.600 -0.317 0.000 0.946 12 E CA -0.728 55.493 56.400 -0.298 0.000 0.769 12 E CB 1.687 31.232 29.700 -0.259 0.000 1.230 12 E HN 0.392 nan 8.360 nan 0.000 0.442 13 L N 2.421 123.436 121.223 -0.345 0.000 2.354 13 L HA 0.517 4.857 4.340 0.000 0.000 0.269 13 L C -0.424 176.287 176.870 -0.265 0.000 1.005 13 L CA -1.184 53.435 54.840 -0.367 0.000 0.819 13 L CB 1.896 43.664 42.059 -0.486 0.000 1.311 13 L HN 0.445 nan 8.230 nan 0.000 0.423 14 N N 1.494 120.078 118.700 -0.195 0.000 2.458 14 N HA 0.365 5.105 4.740 0.000 0.000 0.270 14 N C -0.986 174.506 175.510 -0.029 0.000 1.102 14 N CA -0.116 52.879 53.050 -0.091 0.000 0.967 14 N CB 1.927 40.401 38.487 -0.022 0.000 1.078 14 N HN 0.155 nan 8.380 nan 0.000 0.471 15 V N 2.844 122.731 119.914 -0.044 0.000 2.531 15 V HA 0.327 4.447 4.120 0.000 0.000 0.301 15 V C -0.360 175.751 176.094 0.028 0.000 1.034 15 V CA -0.902 61.392 62.300 -0.009 0.000 0.865 15 V CB 2.055 33.806 31.823 -0.119 0.000 0.995 15 V HN 0.407 nan 8.190 nan 0.000 0.424 16 L N 6.458 127.753 121.223 0.119 0.000 2.265 16 L HA 0.663 5.003 4.340 0.000 0.000 0.289 16 L C -0.494 176.400 176.870 0.040 0.000 1.033 16 L CA 0.084 54.977 54.840 0.088 0.000 0.814 16 L CB 1.497 43.670 42.059 0.190 0.000 1.203 16 L HN 0.477 nan 8.230 nan 0.000 0.423 17 V N 4.867 124.772 119.914 -0.016 0.000 2.334 17 V HA 0.666 4.786 4.120 0.000 0.000 0.281 17 V C 0.712 176.736 176.094 -0.117 0.000 1.016 17 V CA -0.211 62.065 62.300 -0.040 0.000 0.832 17 V CB 0.807 32.609 31.823 -0.034 0.000 0.999 17 V HN 0.970 nan 8.190 nan 0.000 0.439 18 S N 5.823 121.392 115.700 -0.219 0.000 2.475 18 S HA 0.749 5.219 4.470 0.000 0.000 0.281 18 S C -0.242 174.022 174.600 -0.559 0.000 1.198 18 S CA -0.585 57.370 58.200 -0.409 0.000 1.063 18 S CB 0.350 63.200 63.200 -0.584 0.000 0.972 18 S HN 0.487 nan 8.310 nan 0.000 0.486 19 I N 2.979 123.338 120.570 -0.352 0.000 2.336 19 I HA 0.221 4.391 4.170 0.000 0.000 0.292 19 I C 0.210 176.272 176.117 -0.092 0.000 0.991 19 I CA -0.761 60.358 61.300 -0.302 0.000 1.227 19 I CB 0.877 38.735 38.000 -0.236 0.000 1.366 19 I HN 0.656 nan 8.210 nan 0.000 0.466 20 D N 9.356 129.815 120.400 0.098 0.000 2.488 20 D HA 0.042 4.683 4.640 0.000 0.000 0.238 20 D C -1.133 175.395 176.300 0.379 0.000 1.138 20 D CA -0.712 53.523 54.000 0.392 0.000 0.873 20 D CB 1.142 42.252 40.800 0.516 0.000 1.183 20 D HN 0.337 nan 8.370 nan 0.000 0.458 21 P HA -0.246 nan 4.420 nan 0.000 0.217 21 P C 1.246 178.652 177.300 0.177 0.000 1.148 21 P CA 1.688 64.893 63.100 0.175 0.000 0.828 21 P CB -0.159 31.609 31.700 0.114 0.000 0.783 22 S N -0.729 115.066 115.700 0.157 0.000 2.440 22 S HA -0.171 4.300 4.470 0.000 0.000 0.240 22 S C 1.672 176.246 174.600 -0.043 0.000 1.014 22 S CA 1.403 59.607 58.200 0.006 0.000 0.980 22 S CB -1.356 61.773 63.200 -0.119 0.000 0.775 22 S HN 0.041 nan 8.310 nan 0.000 0.499 23 F N 0.617 120.609 119.950 0.070 0.000 2.473 23 F HA 0.320 4.848 4.527 0.001 0.000 0.294 23 F C 1.062 176.892 175.800 0.050 0.000 1.103 23 F CA 0.002 58.051 58.000 0.083 0.000 1.442 23 F CB -0.118 38.965 39.000 0.139 0.000 1.097 23 F HN 0.112 nan 8.300 nan 0.000 0.547 24 L N -0.736 120.625 121.223 0.231 0.000 2.635 24 L HA 0.730 5.070 4.340 0.000 0.000 0.250 24 L C 0.496 177.413 176.870 0.077 0.000 1.117 24 L CA -0.992 53.927 54.840 0.132 0.000 0.834 24 L CB 0.197 42.324 42.059 0.113 0.000 1.544 24 L HN 0.000 nan 8.230 nan 0.000 0.511 32 I N -0.439 120.127 120.570 -0.006 0.000 3.956 32 I HA 0.331 4.502 4.170 0.000 0.000 0.333 32 I C 1.881 177.993 176.117 -0.007 0.000 1.302 32 I CA 1.426 62.725 61.300 -0.001 0.000 1.122 32 I CB 0.504 38.512 38.000 0.013 0.000 1.013 32 I HN 0.644 nan 8.210 nan 0.000 0.405 33 A N 0.194 123.004 122.820 -0.017 0.000 2.324 33 A HA 0.306 4.627 4.320 0.000 0.000 0.220 33 A C 0.693 178.233 177.584 -0.074 0.000 1.209 33 A CA 0.250 52.266 52.037 -0.035 0.000 0.918 33 A CB 0.593 19.589 19.000 -0.006 0.000 0.959 33 A HN 0.046 nan 8.150 nan 0.000 0.507 34 V N 2.402 122.281 119.914 -0.058 0.000 2.385 34 V HA 0.350 4.470 4.120 0.000 0.000 0.277 34 V C -0.682 175.377 176.094 -0.057 0.000 1.012 34 V CA -0.308 61.952 62.300 -0.066 0.000 0.832 34 V CB 0.902 32.696 31.823 -0.047 0.000 1.028 34 V HN 0.384 nan 8.190 nan 0.000 0.436 35 L N 4.289 125.472 121.223 -0.065 0.000 2.379 35 L HA 0.678 5.018 4.340 0.000 0.000 0.269 35 L C 0.126 176.965 176.870 -0.052 0.000 1.084 35 L CA -0.694 54.112 54.840 -0.056 0.000 0.802 35 L CB 1.323 43.346 42.059 -0.061 0.000 1.175 35 L HN 0.483 nan 8.230 nan 0.000 0.448 36 R N 3.179 123.647 120.500 -0.052 0.000 2.476 36 R HA 0.694 5.034 4.340 0.000 0.000 0.305 36 R C -0.927 175.336 176.300 -0.061 0.000 0.965 36 R CA -0.265 55.801 56.100 -0.057 0.000 0.867 36 R CB 1.734 31.993 30.300 -0.068 0.000 1.176 36 R HN 0.596 nan 8.270 nan 0.000 0.447 37 I N -2.442 118.086 120.570 -0.071 0.000 3.191 37 I HA 0.643 4.813 4.170 0.000 0.000 0.313 37 I C -0.819 175.223 176.117 -0.125 0.000 1.193 37 I CA -1.454 59.795 61.300 -0.084 0.000 0.968 37 I CB 2.220 40.176 38.000 -0.073 0.000 1.262 37 I HN 0.226 nan 8.210 nan 0.000 0.456 38 R N 2.241 122.657 120.500 -0.141 0.000 2.338 38 R HA 0.699 5.039 4.340 0.000 0.000 0.317 38 R C -1.337 174.774 176.300 -0.314 0.000 0.968 38 R CA -0.807 55.176 56.100 -0.196 0.000 0.849 38 R CB 1.899 32.105 30.300 -0.156 0.000 1.128 38 R HN 0.570 nan 8.270 nan 0.000 0.448 39 V N 5.512 125.178 119.914 -0.414 0.000 2.483 39 V HA 0.330 4.450 4.120 0.000 0.000 0.297 39 V C -2.066 173.704 176.094 -0.540 0.000 1.027 39 V CA -2.084 59.817 62.300 -0.665 0.000 0.855 39 V CB 2.238 33.655 31.823 -0.676 0.000 0.995 39 V HN 0.600 nan 8.190 nan 0.000 0.424 40 P HA 0.202 nan 4.420 nan 0.000 0.269 40 P C 0.409 177.439 177.300 -0.451 0.000 1.215 40 P CA -0.067 62.745 63.100 -0.480 0.000 0.780 40 P CB 1.241 32.617 31.700 -0.539 0.000 0.898 41 R N 0.778 121.050 120.500 -0.380 0.000 2.092 41 R HA -0.051 4.289 4.340 0.000 0.000 0.231 41 R C 0.750 176.871 176.300 -0.298 0.000 1.119 41 R CA 1.033 56.961 56.100 -0.287 0.000 0.970 41 R CB -0.005 30.170 30.300 -0.209 0.000 0.864 41 R HN 0.540 nan 8.270 nan 0.000 0.440 42 E N 1.309 121.246 120.200 -0.438 0.000 2.110 42 E HA 0.084 4.435 4.350 0.000 0.000 0.300 42 E C -0.368 175.445 176.600 -1.312 0.000 1.278 42 E CA 0.212 56.256 56.400 -0.593 0.000 1.365 42 E CB 0.768 30.182 29.700 -0.477 0.000 1.283 42 E HN 0.091 nan 8.360 nan 0.000 0.490 43 T N -0.293 113.587 114.554 -1.122 0.000 2.658 43 T HA 0.386 4.736 4.350 0.000 0.000 0.306 43 T C -1.821 172.666 174.700 -0.356 0.000 1.544 43 T CA -0.545 60.858 62.100 -1.162 0.000 0.991 43 T CB 0.418 68.915 68.868 -0.619 0.000 1.774 43 T HN 0.061 nan 8.240 nan 0.000 0.479 44 Y N 1.309 121.689 120.300 0.133 0.000 2.409 44 Y HA 0.537 5.088 4.550 0.001 0.000 0.339 44 Y C 1.336 177.352 175.900 0.193 0.000 1.033 44 Y CA -1.207 57.094 58.100 0.335 0.000 1.094 44 Y CB 1.123 39.925 38.460 0.569 0.000 1.210 44 Y HN 0.513 nan 8.280 nan 0.000 0.456 45 L N 1.622 123.036 121.223 0.319 0.000 2.043 45 L HA -0.219 4.121 4.340 0.000 0.000 0.212 45 L C 2.162 179.134 176.870 0.169 0.000 1.075 45 L CA 1.702 56.590 54.840 0.079 0.000 0.752 45 L CB -0.520 41.441 42.059 -0.162 0.000 0.891 45 L HN 0.721 nan 8.230 nan 0.000 0.432 46 V N -3.243 116.771 119.914 0.167 0.000 2.867 46 V HA -0.233 3.887 4.120 0.000 0.000 0.260 46 V C 1.608 177.734 176.094 0.052 0.000 1.099 46 V CA 2.046 64.332 62.300 -0.023 0.000 1.122 46 V CB -1.102 30.427 31.823 -0.490 0.000 0.708 46 V HN 0.505 nan 8.190 nan 0.000 0.490 47 N N -1.104 117.719 118.700 0.204 0.000 2.550 47 N HA 0.005 4.745 4.740 0.000 0.000 0.186 47 N C 0.613 176.035 175.510 -0.146 0.000 1.110 47 N CA 0.975 54.087 53.050 0.104 0.000 0.912 47 N CB -0.071 38.495 38.487 0.131 0.000 0.968 47 N HN 0.627 nan 8.380 nan 0.000 0.448 48 Y N -0.185 120.071 120.300 -0.074 0.000 2.636 48 Y HA 0.279 4.829 4.550 0.000 0.000 0.260 48 Y C 1.478 177.284 175.900 -0.156 0.000 1.177 48 Y CA -0.279 57.754 58.100 -0.113 0.000 1.209 48 Y CB 0.203 38.584 38.460 -0.130 0.000 1.166 48 Y HN 0.038 nan 8.280 nan 0.000 0.531 49 M N 0.149 119.675 119.600 -0.123 0.000 2.086 49 M HA -0.064 4.417 4.480 0.000 0.000 0.261 49 M C -0.617 175.472 176.300 -0.352 0.000 1.067 49 M CA 1.448 56.518 55.300 -0.384 0.000 1.116 49 M CB -1.915 30.447 32.600 -0.397 0.000 1.348 49 M HN 0.067 nan 8.290 nan 0.000 0.407 50 P HA -0.157 nan 4.420 nan 0.000 0.216 50 P C 1.814 179.111 177.300 -0.005 0.000 1.153 50 P CA 1.012 64.127 63.100 0.024 0.000 0.858 50 P CB -0.242 31.451 31.700 -0.013 0.000 0.789 51 L N -0.987 120.190 121.223 -0.077 0.000 2.046 51 L HA -0.142 4.198 4.340 0.000 0.000 0.208 51 L C 2.129 178.979 176.870 -0.033 0.000 1.077 51 L CA 1.818 56.631 54.840 -0.045 0.000 0.747 51 L CB -1.094 40.950 42.059 -0.026 0.000 0.896 51 L HN -0.115 nan 8.230 nan 0.000 0.432 52 I N -1.655 118.852 120.570 -0.104 0.000 2.133 52 I HA -0.319 3.851 4.170 0.000 0.000 0.238 52 I C 2.360 178.453 176.117 -0.040 0.000 1.074 52 I CA 1.970 63.179 61.300 -0.152 0.000 1.342 52 I CB -0.653 37.142 38.000 -0.342 0.000 1.053 52 I HN 0.373 nan 8.210 nan 0.000 0.404 53 W N 0.796 122.053 121.300 -0.071 0.000 2.313 53 W HA -0.258 4.402 4.660 0.001 0.000 0.293 53 W C 2.013 178.501 176.519 -0.052 0.000 1.216 53 W CA 0.100 57.400 57.345 -0.076 0.000 1.223 53 W CB -0.527 28.884 29.460 -0.082 0.000 1.138 53 W HN 0.173 nan 8.180 nan 0.000 0.535 54 N N 1.090 119.903 118.700 0.188 0.000 2.668 54 N HA -0.051 4.690 4.740 0.000 0.000 0.201 54 N C -0.328 175.221 175.510 0.064 0.000 1.408 54 N CA 0.920 54.027 53.050 0.095 0.000 0.905 54 N CB -0.233 38.284 38.487 0.049 0.000 1.093 54 N HN 0.290 nan 8.380 nan 0.000 0.453 70 K N -0.222 119.875 120.400 -0.504 0.000 2.156 70 K HA 0.866 5.187 4.320 0.000 0.000 0.250 70 K C -1.113 174.894 176.600 -0.989 0.000 0.955 70 K CA -0.700 55.205 56.287 -0.637 0.000 0.855 70 K CB 1.003 33.165 32.500 -0.563 0.000 1.101 70 K HN 0.353 nan 8.250 nan 0.000 0.434 71 Y N 1.491 121.509 120.300 -0.470 0.000 2.485 71 Y HA 0.556 5.106 4.550 0.000 0.000 0.345 71 Y C -0.703 174.953 175.900 -0.407 0.000 0.998 71 Y CA -0.704 57.258 58.100 -0.230 0.000 1.059 71 Y CB 1.274 39.804 38.460 0.116 0.000 1.234 71 Y HN 0.312 nan 8.280 nan 0.000 0.461 72 F N 0.859 121.090 119.950 0.468 0.000 2.563 72 F HA 0.690 5.217 4.527 0.000 0.000 0.316 72 F C -0.831 175.220 175.800 0.420 0.000 1.076 72 F CA -1.420 56.753 58.000 0.289 0.000 0.921 72 F CB 1.729 40.857 39.000 0.213 0.000 1.209 72 F HN 0.644 nan 8.300 nan 0.000 0.462 73 W N 0.585 122.004 121.300 0.198 0.000 2.937 73 W HA 0.761 5.421 4.660 0.000 0.000 0.360 73 W C -2.666 173.829 176.519 -0.040 0.000 1.215 73 W CA -1.733 55.681 57.345 0.115 0.000 1.183 73 W CB 0.517 30.106 29.460 0.214 0.000 1.458 73 W HN 0.323 nan 8.180 nan 0.000 0.574 74 F N 1.838 122.061 119.950 0.454 0.000 2.470 74 F HA 0.614 5.141 4.527 0.001 0.000 0.329 74 F C 0.487 176.530 175.800 0.405 0.000 1.072 74 F CA -0.804 57.369 58.000 0.289 0.000 0.989 74 F CB 1.903 41.045 39.000 0.236 0.000 1.193 74 F HN 0.263 nan 8.300 nan 0.000 0.481 75 E N 0.215 120.718 120.200 0.504 0.000 2.340 75 E HA 0.212 4.563 4.350 0.000 0.000 0.273 75 E C -1.555 175.246 176.600 0.334 0.000 0.891 75 E CA -0.899 55.742 56.400 0.401 0.000 0.757 75 E CB 2.818 32.710 29.700 0.320 0.000 1.231 75 E HN 0.520 nan 8.360 nan 0.000 0.439 76 H N 3.032 122.205 119.070 0.171 0.000 2.589 76 H HA 0.168 4.725 4.556 0.001 0.000 0.335 76 H C -0.634 174.739 175.328 0.075 0.000 1.019 76 H CA -0.420 55.690 56.048 0.104 0.000 1.213 76 H CB 0.587 30.381 29.762 0.055 0.000 1.472 76 H HN 0.540 nan 8.280 nan 0.000 0.508 77 N N 4.989 123.528 118.700 -0.267 0.000 2.705 77 N HA -0.206 4.534 4.740 0.000 0.000 0.255 77 N C -0.012 175.491 175.510 -0.012 0.000 1.008 77 N CA 1.172 54.133 53.050 -0.148 0.000 0.742 77 N CB -0.565 37.830 38.487 -0.153 0.000 0.906 77 N HN 0.784 nan 8.380 nan 0.000 0.541 78 K N -4.417 115.994 120.400 0.018 0.000 3.472 78 K HA -0.171 4.149 4.320 0.000 0.000 0.315 78 K C -0.291 176.371 176.600 0.104 0.000 1.320 78 K CA 1.374 57.691 56.287 0.050 0.000 0.962 78 K CB -2.398 30.116 32.500 0.024 0.000 1.251 78 K HN 0.534 nan 8.250 nan 0.000 0.443 79 T N 2.462 117.095 114.554 0.131 0.000 2.770 79 T HA 0.398 4.748 4.350 0.000 0.000 0.283 79 T C -2.631 172.191 174.700 0.203 0.000 0.988 79 T CA -1.543 60.641 62.100 0.140 0.000 0.957 79 T CB 2.162 71.096 68.868 0.110 0.000 0.930 79 T HN -0.198 nan 8.240 nan 0.000 0.443 80 P HA 0.074 nan 4.420 nan 0.000 0.261 80 P C -0.647 176.783 177.300 0.216 0.000 1.173 80 P CA -0.103 63.142 63.100 0.241 0.000 0.760 80 P CB 0.288 31.981 31.700 -0.011 0.000 0.783 81 I N 5.877 126.643 120.570 0.327 0.000 2.354 81 I HA 0.291 4.462 4.170 0.000 0.000 0.292 81 I C -2.230 174.052 176.117 0.276 0.000 0.989 81 I CA -3.518 57.939 61.300 0.262 0.000 1.188 81 I CB 1.163 39.337 38.000 0.290 0.000 1.342 81 I HN 0.105 nan 8.210 nan 0.000 0.457 82 P HA 0.079 nan 4.420 nan 0.000 0.276 82 P C 0.905 178.310 177.300 0.175 0.000 1.264 82 P CA -0.299 62.869 63.100 0.113 0.000 0.769 82 P CB 0.149 31.966 31.700 0.195 0.000 0.840 83 W N 4.124 125.531 121.300 0.179 0.000 2.678 83 W HA -0.062 4.598 4.660 0.000 0.000 0.256 83 W C 0.051 176.604 176.519 0.057 0.000 1.280 83 W CA 0.354 57.797 57.345 0.163 0.000 1.345 83 W CB -1.432 28.156 29.460 0.212 0.000 1.118 83 W HN 0.317 nan 8.180 nan 0.000 0.629 84 N N -0.347 117.864 118.700 -0.816 0.000 2.523 84 N HA -0.029 4.711 4.740 0.000 0.000 0.208 84 N C -0.911 174.396 175.510 -0.338 0.000 1.313 84 N CA 0.347 52.775 53.050 -1.036 0.000 0.853 84 N CB -0.830 36.572 38.487 -1.807 0.000 1.090 84 N HN 0.083 nan 8.380 nan 0.000 0.463 85 Y N -0.910 119.517 120.300 0.211 0.000 2.499 85 Y HA 0.462 5.013 4.550 0.000 0.000 0.347 85 Y C -2.278 173.828 175.900 0.344 0.000 0.987 85 Y CA -2.847 55.377 58.100 0.207 0.000 1.044 85 Y CB 1.896 40.334 38.460 -0.036 0.000 1.245 85 Y HN -0.060 nan 8.280 nan 0.000 0.461 86 P HA -0.037 nan 4.420 nan 0.000 0.266 86 P C 0.724 178.128 177.300 0.174 0.000 1.195 86 P CA 0.263 63.569 63.100 0.343 0.000 0.768 86 P CB 0.821 32.697 31.700 0.292 0.000 0.838 87 V N 3.420 123.392 119.914 0.097 0.000 2.324 87 V HA -0.251 3.869 4.120 0.000 0.000 0.250 87 V C 2.481 178.569 176.094 -0.010 0.000 1.060 87 V CA 2.773 65.073 62.300 -0.000 0.000 1.042 87 V CB -1.671 30.071 31.823 -0.135 0.000 0.650 87 V HN 0.859 nan 8.190 nan 0.000 0.450 88 G N -0.552 108.228 108.800 -0.033 0.000 2.422 88 G HA2 -0.191 3.770 3.960 0.000 0.000 0.218 88 G HA3 -0.191 3.770 3.960 0.000 0.000 0.218 88 G C 1.619 176.542 174.900 0.038 0.000 1.146 88 G CA 1.198 46.296 45.100 -0.003 0.000 0.769 88 G HN 0.422 nan 8.290 nan 0.000 0.547 89 V N 0.772 120.668 119.914 -0.029 0.000 2.379 89 V HA -0.058 4.062 4.120 0.000 0.000 0.245 89 V C 2.869 178.889 176.094 -0.122 0.000 1.044 89 V CA 1.171 63.396 62.300 -0.125 0.000 1.036 89 V CB -0.363 31.226 31.823 -0.391 0.000 0.664 89 V HN 0.330 nan 8.190 nan 0.000 0.453 90 L N -1.197 119.983 121.223 -0.072 0.000 2.083 90 L HA -0.177 4.164 4.340 0.000 0.000 0.209 90 L C 2.373 179.179 176.870 -0.107 0.000 1.083 90 L CA 1.750 56.531 54.840 -0.098 0.000 0.752 90 L CB -0.582 41.463 42.059 -0.024 0.000 0.899 90 L HN 0.349 nan 8.230 nan 0.000 0.433 91 F N 1.368 121.220 119.950 -0.164 0.000 2.102 91 F HA -0.247 4.280 4.527 0.000 0.000 0.298 91 F C 2.188 177.892 175.800 -0.160 0.000 1.105 91 F CA 1.788 59.685 58.000 -0.171 0.000 1.239 91 F CB -0.267 38.644 39.000 -0.148 0.000 0.991 91 F HN 0.101 nan 8.300 nan 0.000 0.474 92 D N -0.146 120.183 120.400 -0.118 0.000 2.133 92 D HA -0.228 4.412 4.640 0.000 0.000 0.195 92 D C 2.449 178.593 176.300 -0.259 0.000 0.997 92 D CA 1.933 55.824 54.000 -0.181 0.000 0.840 92 D CB -0.895 39.875 40.800 -0.051 0.000 0.947 92 D HN 0.530 nan 8.370 nan 0.000 0.452 93 C N -1.008 118.149 119.300 -0.239 0.000 2.563 93 C HA 0.260 4.720 4.460 0.000 0.000 0.268 93 C C 2.242 177.060 174.990 -0.286 0.000 1.365 93 C CA -0.424 58.457 59.018 -0.229 0.000 1.754 93 C CB -0.947 26.674 27.740 -0.198 0.000 1.932 93 C HN 0.076 nan 8.230 nan 0.000 0.536 94 L N 1.246 122.233 121.223 -0.392 0.000 2.307 94 L HA 0.433 4.773 4.340 0.000 0.000 0.211 94 L C 1.459 178.031 176.870 -0.496 0.000 1.099 94 L CA 1.167 55.701 54.840 -0.510 0.000 0.816 94 L CB -0.826 40.817 42.059 -0.694 0.000 0.952 94 L HN 0.565 nan 8.230 nan 0.000 0.455 105 F N 1.867 121.821 119.950 0.007 0.000 2.365 105 F HA 0.151 4.678 4.527 0.000 0.000 0.300 105 F C 2.212 178.015 175.800 0.004 0.000 1.090 105 F CA 2.142 60.145 58.000 0.005 0.000 1.408 105 F CB 0.200 39.200 39.000 -0.000 0.000 1.060 105 F HN 0.818 nan 8.300 nan 0.000 0.534 106 E N 0.367 120.532 120.200 -0.058 0.000 2.170 106 E HA -0.079 4.271 4.350 0.000 0.000 0.191 106 E C 1.475 178.009 176.600 -0.109 0.000 0.981 106 E CA 0.990 57.300 56.400 -0.150 0.000 0.830 106 E CB -1.570 28.096 29.700 -0.057 0.000 0.775 106 E HN 0.628 nan 8.360 nan 0.000 0.470 107 N N -0.335 118.339 118.700 -0.042 0.000 2.299 107 N HA 0.328 5.068 4.740 0.000 0.000 0.187 107 N C 1.540 177.040 175.510 -0.017 0.000 1.099 107 N CA 0.890 53.925 53.050 -0.025 0.000 0.867 107 N CB -0.131 38.357 38.487 0.002 0.000 0.974 107 N HN 0.837 nan 8.380 nan 0.000 0.477 108 Q N 0.179 119.974 119.800 -0.009 0.000 2.394 108 Q HA 0.580 4.920 4.340 0.000 0.000 0.248 108 Q C 0.562 176.555 176.000 -0.011 0.000 0.992 108 Q CA -0.291 55.527 55.803 0.025 0.000 0.888 108 Q CB -0.065 28.739 28.738 0.110 0.000 1.257 108 Q HN 0.531 nan 8.270 nan 0.000 0.462 109 V N 2.893 122.816 119.914 0.015 0.000 2.872 109 V HA 0.055 4.175 4.120 0.000 0.000 0.307 109 V C 0.648 176.743 176.094 0.002 0.000 1.072 109 V CA -0.512 61.791 62.300 0.005 0.000 1.148 109 V CB 0.914 32.749 31.823 0.021 0.000 0.954 109 V HN 0.901 nan 8.190 nan 0.000 0.490 110 K N 2.908 123.297 120.400 -0.018 0.000 2.489 110 K HA 0.015 4.335 4.320 0.000 0.000 0.278 110 K C 0.301 176.913 176.600 0.021 0.000 1.000 110 K CA 0.308 56.583 56.287 -0.020 0.000 1.012 110 K CB -0.052 32.430 32.500 -0.029 0.000 0.903 110 K HN 0.817 nan 8.250 nan 0.000 0.485 111 D N 0.172 120.599 120.400 0.045 0.000 2.723 111 D HA -0.158 4.482 4.640 0.000 0.000 0.236 111 D C -0.515 175.832 176.300 0.078 0.000 1.138 111 D CA 0.559 54.599 54.000 0.066 0.000 0.676 111 D CB -1.313 39.507 40.800 0.033 0.000 1.069 111 D HN 0.122 nan 8.370 nan 0.000 0.430 112 V N 0.994 120.977 119.914 0.114 0.000 2.488 112 V HA 0.175 4.296 4.120 0.000 0.000 0.277 112 V C 0.683 176.853 176.094 0.127 0.000 1.046 112 V CA -0.598 61.772 62.300 0.118 0.000 0.986 112 V CB 1.488 33.390 31.823 0.131 0.000 0.989 112 V HN 0.196 nan 8.190 nan 0.000 0.475 113 L N 6.050 127.349 121.223 0.128 0.000 2.257 113 L HA 0.486 4.827 4.340 0.000 0.000 0.290 113 L C 0.331 177.372 176.870 0.285 0.000 1.044 113 L CA 0.670 55.589 54.840 0.130 0.000 0.810 113 L CB 1.267 43.335 42.059 0.016 0.000 1.193 113 L HN 0.679 nan 8.230 nan 0.000 0.425 114 T N 7.258 121.942 114.554 0.217 0.000 2.744 114 T HA 0.626 4.977 4.350 0.000 0.000 0.291 114 T C -0.668 174.218 174.700 0.309 0.000 0.957 114 T CA 0.088 62.333 62.100 0.242 0.000 1.002 114 T CB -0.020 68.905 68.868 0.094 0.000 0.919 114 T HN 0.499 nan 8.240 nan 0.000 0.468 115 F N 1.856 121.855 119.950 0.082 0.000 2.719 115 F HA 0.726 5.254 4.527 0.000 0.000 0.309 115 F C -2.231 173.684 175.800 0.192 0.000 1.138 115 F CA -1.757 56.264 58.000 0.036 0.000 0.943 115 F CB 1.015 40.016 39.000 0.000 0.000 1.304 115 F HN 0.339 nan 8.300 nan 0.000 0.445 116 L N 3.151 124.411 121.223 0.061 0.000 2.296 116 L HA 0.579 4.920 4.340 0.000 0.000 0.286 116 L C -0.540 176.363 176.870 0.055 0.000 1.023 116 L CA -0.608 54.262 54.840 0.051 0.000 0.812 116 L CB 1.486 43.620 42.059 0.125 0.000 1.223 116 L HN 0.833 nan 8.230 nan 0.000 0.421 117 R N 6.994 127.504 120.500 0.017 0.000 2.239 117 R HA 0.618 4.958 4.340 0.000 0.000 0.332 117 R C -1.068 175.318 176.300 0.143 0.000 0.988 117 R CA -0.436 55.726 56.100 0.103 0.000 0.859 117 R CB 0.339 30.667 30.300 0.047 0.000 1.148 117 R HN 0.841 nan 8.270 nan 0.000 0.482 118 I N -0.785 119.863 120.570 0.130 0.000 2.892 118 I HA 0.515 4.686 4.170 0.000 0.000 0.306 118 I C -1.022 175.217 176.117 0.204 0.000 1.078 118 I CA -1.122 60.288 61.300 0.182 0.000 1.032 118 I CB 2.338 40.407 38.000 0.115 0.000 1.229 118 I HN 0.470 nan 8.210 nan 0.000 0.435 119 H N 4.297 123.486 119.070 0.198 0.000 2.538 119 H HA 0.507 5.063 4.556 0.000 0.000 0.353 119 H C -1.672 173.739 175.328 0.138 0.000 1.109 119 H CA -0.693 55.434 56.048 0.131 0.000 1.192 119 H CB 2.778 32.584 29.762 0.074 0.000 1.555 119 H HN 0.632 nan 8.280 nan 0.000 0.518 120 L N 5.718 127.001 121.223 0.101 0.000 2.275 120 L HA 0.358 4.698 4.340 0.000 0.000 0.288 120 L C -0.864 175.952 176.870 -0.089 0.000 1.046 120 L CA -0.552 54.150 54.840 -0.231 0.000 0.805 120 L CB 0.811 42.557 42.059 -0.522 0.000 1.193 120 L HN 0.296 nan 8.230 nan 0.000 0.426 121 V N 5.634 125.383 119.914 -0.274 0.000 3.001 121 V HA 0.556 4.676 4.120 0.000 0.000 0.314 121 V C -0.093 175.748 176.094 -0.422 0.000 1.099 121 V CA -0.702 61.393 62.300 -0.341 0.000 0.989 121 V CB 2.139 33.505 31.823 -0.763 0.000 1.040 121 V HN 0.870 nan 8.190 nan 0.000 0.434 122 M N 2.117 121.524 119.600 -0.322 0.000 2.550 122 M HA 0.979 5.459 4.480 0.000 0.000 0.292 122 M C -0.562 175.539 176.300 -0.332 0.000 1.221 122 M CA -0.228 54.830 55.300 -0.404 0.000 0.873 122 M CB 2.590 34.924 32.600 -0.443 0.000 1.727 122 M HN 0.824 nan 8.290 nan 0.000 0.459 123 G N 1.066 109.783 108.800 -0.137 0.000 2.576 123 G HA2 0.352 4.312 3.960 0.000 0.000 0.290 123 G HA3 0.352 4.312 3.960 0.000 0.000 0.290 123 G C -1.286 173.714 174.900 0.167 0.000 1.442 123 G CA -0.547 44.616 45.100 0.105 0.000 0.792 123 G HN 0.689 nan 8.290 nan 0.000 0.491 124 D N -0.301 120.189 120.400 0.150 0.000 2.363 124 D HA 0.173 4.814 4.640 0.000 0.000 0.220 124 D C 1.324 177.821 176.300 0.327 0.000 0.994 124 D CA 1.279 55.393 54.000 0.190 0.000 0.890 124 D CB 0.383 41.237 40.800 0.091 0.000 0.906 124 D HN 0.562 nan 8.370 nan 0.000 0.530 125 S N -0.664 115.169 115.700 0.222 0.000 2.564 125 S HA 0.552 5.022 4.470 0.000 0.000 0.274 125 S C -1.042 173.454 174.600 -0.174 0.000 1.124 125 S CA -1.097 57.049 58.200 -0.089 0.000 0.869 125 S CB 2.152 65.299 63.200 -0.089 0.000 1.105 125 S HN -0.013 nan 8.310 nan 0.000 0.472 126 L N 2.850 123.765 121.223 -0.513 0.000 2.295 126 L HA 0.638 4.978 4.340 0.000 0.000 0.285 126 L C -2.311 174.231 176.870 -0.547 0.000 1.035 126 L CA -1.753 52.772 54.840 -0.525 0.000 0.806 126 L CB 0.793 42.581 42.059 -0.452 0.000 1.214 126 L HN 0.594 nan 8.230 nan 0.000 0.426 127 P HA 0.094 nan 4.420 nan 0.000 0.264 127 P C -2.283 174.804 177.300 -0.354 0.000 1.183 127 P CA -0.946 61.832 63.100 -0.537 0.000 0.763 127 P CB 0.068 31.364 31.700 -0.672 0.000 0.807 128 P HA -0.124 nan 4.420 nan 0.000 0.225 128 P C 1.167 178.384 177.300 -0.139 0.000 1.148 128 P CA 1.185 64.184 63.100 -0.168 0.000 0.779 128 P CB -0.160 31.464 31.700 -0.127 0.000 0.780 129 T N 0.823 115.288 114.554 -0.149 0.000 2.821 129 T HA 0.003 4.354 4.350 0.000 0.000 0.267 129 T C 1.331 175.973 174.700 -0.098 0.000 1.046 129 T CA 0.868 62.904 62.100 -0.106 0.000 1.139 129 T CB -0.385 68.428 68.868 -0.093 0.000 0.871 129 T HN 0.240 nan 8.240 nan 0.000 0.454 130 I N -0.455 120.038 120.570 -0.130 0.000 3.023 130 I HA 0.611 4.781 4.170 0.000 0.000 0.312 130 I C -0.222 175.832 176.117 -0.105 0.000 1.056 130 I CA -1.859 59.376 61.300 -0.108 0.000 1.033 130 I CB 1.631 39.600 38.000 -0.051 0.000 1.233 130 I HN 0.010 nan 8.210 nan 0.000 0.462 131 I N 0.425 120.906 120.570 -0.148 0.000 2.662 131 I HA 0.536 4.707 4.170 0.000 0.000 0.291 131 I C -2.295 173.921 176.117 0.166 0.000 1.046 131 I CA -1.934 59.318 61.300 -0.080 0.000 1.361 131 I CB 0.785 38.632 38.000 -0.255 0.000 1.429 131 I HN 0.423 nan 8.210 nan 0.000 0.558 132 P HA 0.206 nan 4.420 nan 0.000 0.272 132 P C -0.614 177.021 177.300 0.558 0.000 1.240 132 P CA -0.061 63.277 63.100 0.396 0.000 0.791 132 P CB 1.152 33.049 31.700 0.328 0.000 0.978 133 I N 1.059 121.901 120.570 0.452 0.000 2.313 133 I HA 0.231 4.402 4.170 0.000 0.000 0.286 133 I C 1.005 177.250 176.117 0.212 0.000 1.091 133 I CA -0.731 60.678 61.300 0.181 0.000 1.216 133 I CB 0.558 38.608 38.000 0.084 0.000 1.434 133 I HN 0.366 nan 8.210 nan 0.000 0.487 134 A N 4.031 126.951 122.820 0.166 0.000 2.507 134 A HA 0.123 4.443 4.320 0.000 0.000 0.235 134 A C 1.467 179.124 177.584 0.121 0.000 1.070 134 A CA 0.363 52.496 52.037 0.161 0.000 0.768 134 A CB 0.362 19.445 19.000 0.139 0.000 1.011 134 A HN 0.813 nan 8.150 nan 0.000 0.502 135 S N 0.704 116.477 115.700 0.122 0.000 2.406 135 S HA -0.053 4.417 4.470 0.000 0.000 0.228 135 S C 1.030 175.670 174.600 0.066 0.000 1.020 135 S CA 0.678 58.930 58.200 0.087 0.000 0.965 135 S CB -0.841 62.399 63.200 0.067 0.000 0.798 135 S HN 1.535 nan 8.310 nan 0.000 0.488 136 S N 1.692 117.433 115.700 0.069 0.000 2.466 136 S HA 0.460 4.930 4.470 0.000 0.000 0.286 136 S C 0.300 174.938 174.600 0.063 0.000 1.221 136 S CA -0.136 58.102 58.200 0.062 0.000 1.091 136 S CB 0.373 63.613 63.200 0.067 0.000 0.956 136 S HN 0.655 nan 8.310 nan 0.000 0.501 137 K N 1.982 122.421 120.400 0.065 0.000 3.245 137 K HA 0.205 4.526 4.320 0.000 0.000 0.285 137 K C 1.000 177.653 176.600 0.089 0.000 1.156 137 K CA 0.504 56.837 56.287 0.077 0.000 1.162 137 K CB -1.063 31.488 32.500 0.085 0.000 1.365 137 K HN 0.854 nan 8.250 nan 0.000 0.316 138 T N -2.375 112.221 114.554 0.071 0.000 3.073 138 T HA -0.014 4.336 4.350 0.000 0.000 0.264 138 T C 1.726 176.456 174.700 0.049 0.000 0.893 138 T CA 0.749 62.883 62.100 0.057 0.000 0.863 138 T CB -0.078 68.828 68.868 0.063 0.000 1.247 138 T HN 0.601 nan 8.240 nan 0.000 0.546 139 Q N 1.045 120.890 119.800 0.075 0.000 2.045 139 Q HA -0.102 4.239 4.340 0.000 0.000 0.206 139 Q C 2.323 178.437 176.000 0.190 0.000 0.991 139 Q CA 2.233 58.116 55.803 0.134 0.000 0.851 139 Q CB -0.469 28.345 28.738 0.126 0.000 0.911 139 Q HN 0.567 nan 8.270 nan 0.000 0.418 140 A N 0.952 123.839 122.820 0.112 0.000 1.892 140 A HA -0.297 4.023 4.320 0.000 0.000 0.218 140 A C 1.956 179.541 177.584 0.002 0.000 1.188 140 A CA 1.905 54.066 52.037 0.207 0.000 0.631 140 A CB -0.938 18.231 19.000 0.281 0.000 0.822 140 A HN 0.720 nan 8.150 nan 0.000 0.447 141 E N -0.409 119.466 120.200 -0.543 0.000 2.038 141 E HA -0.276 4.074 4.350 0.000 0.000 0.195 141 E C 1.963 178.577 176.600 0.023 0.000 1.000 141 E CA 1.719 57.529 56.400 -0.982 0.000 0.803 141 E CB -0.104 28.942 29.700 -1.089 0.000 0.750 141 E HN 0.435 nan 8.360 nan 0.000 0.448 142 K N 0.046 120.533 120.400 0.145 0.000 2.063 142 K HA -0.143 4.178 4.320 0.000 0.000 0.208 142 K C 1.783 178.603 176.600 0.366 0.000 1.048 142 K CA 1.451 57.909 56.287 0.284 0.000 0.928 142 K CB -0.588 32.028 32.500 0.194 0.000 0.713 142 K HN 0.196 nan 8.250 nan 0.000 0.442 143 F N -0.658 119.443 119.950 0.252 0.000 2.134 143 F HA -0.179 4.348 4.527 0.000 0.000 0.299 143 F C 2.024 178.056 175.800 0.387 0.000 1.097 143 F CA 1.323 59.493 58.000 0.284 0.000 1.264 143 F CB -0.433 38.702 39.000 0.225 0.000 1.001 143 F HN 0.181 nan 8.300 nan 0.000 0.479 144 W N 0.236 121.681 121.300 0.241 0.000 2.318 144 W HA -0.274 4.387 4.660 0.000 0.000 0.313 144 W C 1.963 178.537 176.519 0.091 0.000 1.221 144 W CA 2.220 59.691 57.345 0.211 0.000 1.266 144 W CB -0.944 28.695 29.460 0.297 0.000 1.150 144 W HN 0.075 nan 8.180 nan 0.000 0.496 145 F N -0.886 119.220 119.950 0.261 0.000 2.234 145 F HA -0.185 4.342 4.527 0.000 0.000 0.299 145 F C 2.798 178.628 175.800 0.049 0.000 1.087 145 F CA 2.155 60.217 58.000 0.103 0.000 1.340 145 F CB -1.297 37.809 39.000 0.177 0.000 1.031 145 F HN 0.112 nan 8.300 nan 0.000 0.500 146 H N -0.212 118.900 119.070 0.070 0.000 2.389 146 H HA -0.129 4.428 4.556 0.001 0.000 0.299 146 H C 1.966 177.201 175.328 -0.155 0.000 1.081 146 H CA 1.252 57.264 56.048 -0.060 0.000 1.345 146 H CB 0.273 29.945 29.762 -0.150 0.000 1.393 146 H HN 0.190 nan 8.280 nan 0.000 0.520 147 Q N 0.136 119.699 119.800 -0.396 0.000 2.020 147 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 147 Q C 2.210 177.997 176.000 -0.355 0.000 0.982 147 Q CA 1.334 56.902 55.803 -0.391 0.000 0.838 147 Q CB -0.718 27.817 28.738 -0.338 0.000 0.899 147 Q HN 0.596 nan 8.270 nan 0.000 0.423 148 W N 1.562 122.635 121.300 -0.378 0.000 2.363 148 W HA -0.129 4.531 4.660 0.000 0.000 0.296 148 W C 2.501 178.912 176.519 -0.179 0.000 1.212 148 W CA 1.122 58.276 57.345 -0.319 0.000 1.260 148 W CB -0.073 29.152 29.460 -0.391 0.000 1.131 148 W HN 0.165 nan 8.180 nan 0.000 0.530 149 K N -0.043 120.409 120.400 0.086 0.000 2.032 149 K HA -0.258 4.063 4.320 0.000 0.000 0.209 149 K C 2.131 178.728 176.600 -0.005 0.000 1.048 149 K CA 1.558 57.886 56.287 0.069 0.000 0.927 149 K CB -0.147 32.395 32.500 0.070 0.000 0.712 149 K HN 0.022 nan 8.250 nan 0.000 0.441 150 Q N 0.138 119.856 119.800 -0.136 0.000 2.079 150 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 150 Q C 2.245 178.170 176.000 -0.125 0.000 0.974 150 Q CA 1.107 56.847 55.803 -0.105 0.000 0.840 150 Q CB -0.388 28.275 28.738 -0.126 0.000 0.898 150 Q HN 0.186 nan 8.270 nan 0.000 0.430 151 V N 0.349 120.059 119.914 -0.340 0.000 2.343 151 V HA -0.283 3.837 4.120 0.000 0.000 0.247 151 V C 2.501 178.496 176.094 -0.165 0.000 1.051 151 V CA 1.583 63.592 62.300 -0.486 0.000 1.036 151 V CB -0.663 30.690 31.823 -0.783 0.000 0.654 151 V HN 0.355 nan 8.190 nan 0.000 0.451 152 C N -0.760 118.543 119.300 0.004 0.000 2.425 152 C HA -0.154 4.307 4.460 0.000 0.000 0.277 152 C C 2.543 177.563 174.990 0.050 0.000 1.280 152 C CA 0.961 60.022 59.018 0.071 0.000 1.744 152 C CB -1.192 26.625 27.740 0.128 0.000 1.989 152 C HN 0.640 nan 8.230 nan 0.000 0.491 153 F N 1.661 121.574 119.950 -0.062 0.000 2.134 153 F HA -0.095 4.433 4.527 0.001 0.000 0.299 153 F C 2.071 177.825 175.800 -0.077 0.000 1.097 153 F CA 1.526 59.491 58.000 -0.060 0.000 1.264 153 F CB -0.429 38.533 39.000 -0.063 0.000 1.001 153 F HN 0.172 nan 8.300 nan 0.000 0.479 154 I N -0.542 119.962 120.570 -0.110 0.000 2.252 154 I HA -0.302 3.869 4.170 0.000 0.000 0.245 154 I C 2.348 178.364 176.117 -0.168 0.000 1.102 154 I CA 1.097 62.282 61.300 -0.191 0.000 1.385 154 I CB -0.492 37.422 38.000 -0.143 0.000 1.064 154 I HN 0.169 nan 8.210 nan 0.000 0.414 155 L N 0.447 121.577 121.223 -0.154 0.000 2.049 155 L HA -0.099 4.242 4.340 0.000 0.000 0.203 155 L C 1.955 178.765 176.870 -0.099 0.000 1.074 155 L CA 1.217 55.982 54.840 -0.124 0.000 0.749 155 L CB -0.423 41.589 42.059 -0.078 0.000 0.907 155 L HN 0.332 nan 8.230 nan 0.000 0.439 156 N N -0.744 117.899 118.700 -0.095 0.000 2.356 156 N HA 0.060 4.800 4.740 0.000 0.000 0.178 156 N C 1.372 176.796 175.510 -0.142 0.000 1.075 156 N CA 1.058 54.056 53.050 -0.086 0.000 0.889 156 N CB 0.919 39.385 38.487 -0.036 0.000 0.999 156 N HN 0.371 nan 8.380 nan 0.000 0.464 157 G N 0.447 109.077 108.800 -0.283 0.000 2.195 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 157 G C -0.003 174.645 174.900 -0.421 0.000 0.990 157 G CA 0.410 45.246 45.100 -0.441 0.000 0.639 157 G HN 0.775 nan 8.290 nan 0.000 0.514 158 S N -1.421 114.212 115.700 -0.113 0.000 2.587 158 S HA 0.688 5.159 4.470 0.000 0.000 0.269 158 S C 0.385 175.130 174.600 0.242 0.000 1.154 158 S CA 0.759 59.112 58.200 0.256 0.000 0.824 158 S CB 1.225 64.512 63.200 0.146 0.000 1.118 158 S HN 1.583 nan 8.310 nan 0.000 0.462 159 S N 0.185 116.043 115.700 0.264 0.000 2.575 159 S HA 0.163 4.633 4.470 0.000 0.000 0.237 159 S C 1.263 175.921 174.600 0.097 0.000 0.975 159 S CA 0.032 58.328 58.200 0.161 0.000 0.960 159 S CB -0.456 62.825 63.200 0.135 0.000 0.822 159 S HN 0.907 nan 8.310 nan 0.000 0.472 160 K N 1.421 121.869 120.400 0.080 0.000 2.209 160 K HA 0.086 4.406 4.320 0.000 0.000 0.204 160 K C 2.016 178.633 176.600 0.028 0.000 1.048 160 K CA 1.171 57.486 56.287 0.046 0.000 0.940 160 K CB -0.601 31.920 32.500 0.035 0.000 0.729 160 K HN 0.323 nan 8.250 nan 0.000 0.451 161 A N 1.496 124.332 122.820 0.027 0.000 1.908 161 A HA -0.131 4.189 4.320 0.000 0.000 0.218 161 A C 2.132 179.711 177.584 -0.008 0.000 1.181 161 A CA 1.540 53.576 52.037 -0.001 0.000 0.627 161 A CB -0.453 18.545 19.000 -0.005 0.000 0.818 161 A HN 0.425 nan 8.150 nan 0.000 0.445 162 I N -1.389 119.202 120.570 0.035 0.000 2.480 162 I HA -0.059 4.111 4.170 0.000 0.000 0.251 162 I C 2.132 178.284 176.117 0.058 0.000 1.124 162 I CA 1.030 62.368 61.300 0.063 0.000 1.444 162 I CB -0.210 37.883 38.000 0.156 0.000 1.098 162 I HN 0.179 nan 8.210 nan 0.000 0.428 163 M N -0.322 119.306 119.600 0.047 0.000 2.296 163 M HA -0.114 4.366 4.480 0.000 0.000 0.265 163 M C 2.333 178.631 176.300 -0.002 0.000 1.064 163 M CA 1.089 56.401 55.300 0.020 0.000 1.109 163 M CB -1.196 31.419 32.600 0.025 0.000 1.396 163 M HN 0.188 nan 8.290 nan 0.000 0.430 164 S N 0.680 116.378 115.700 -0.002 0.000 2.368 164 S HA 0.016 4.487 4.470 0.000 0.000 0.225 164 S C 1.004 175.592 174.600 -0.022 0.000 1.030 164 S CA 0.179 58.371 58.200 -0.013 0.000 0.999 164 S CB -0.395 62.795 63.200 -0.017 0.000 0.844 164 S HN 0.416 nan 8.310 nan 0.000 0.459 165 L N 3.026 124.234 121.223 -0.025 0.000 2.714 165 L HA -0.080 4.261 4.340 0.000 0.000 0.301 165 L C 0.990 177.848 176.870 -0.020 0.000 1.248 165 L CA -0.390 54.435 54.840 -0.024 0.000 0.885 165 L CB -0.310 41.749 42.059 0.000 0.000 1.143 165 L HN 0.328 nan 8.230 nan 0.000 0.500 166 S N 2.189 117.883 115.700 -0.011 0.000 2.608 166 S HA 0.195 4.665 4.470 0.000 0.000 0.261 166 S C 1.169 175.773 174.600 0.005 0.000 1.314 166 S CA -0.869 57.328 58.200 -0.005 0.000 0.992 166 S CB 1.490 64.691 63.200 0.001 0.000 0.935 166 S HN 0.338 nan 8.310 nan 0.000 0.564 167 V N 1.939 121.856 119.914 0.006 0.000 2.287 167 V HA -0.206 3.914 4.120 0.000 0.000 0.248 167 V C 2.469 178.597 176.094 0.057 0.000 1.053 167 V CA 2.475 64.785 62.300 0.017 0.000 1.027 167 V CB -1.556 30.277 31.823 0.017 0.000 0.646 167 V HN 0.824 nan 8.190 nan 0.000 0.447 168 N N -0.010 118.724 118.700 0.055 0.000 2.043 168 N HA -0.197 4.543 4.740 0.000 0.000 0.193 168 N C 1.906 177.479 175.510 0.105 0.000 1.037 168 N CA 1.739 54.834 53.050 0.075 0.000 0.851 168 N CB -0.271 38.246 38.487 0.051 0.000 1.027 168 N HN 0.548 nan 8.380 nan 0.000 0.422 169 E N -0.109 120.139 120.200 0.081 0.000 2.058 169 E HA -0.178 4.173 4.350 0.000 0.000 0.194 169 E C 1.886 178.612 176.600 0.210 0.000 0.997 169 E CA 1.138 57.594 56.400 0.093 0.000 0.801 169 E CB -0.112 29.602 29.700 0.024 0.000 0.746 169 E HN 0.420 nan 8.360 nan 0.000 0.450 170 A N 0.979 123.933 122.820 0.224 0.000 1.883 170 A HA -0.244 4.076 4.320 0.000 0.000 0.217 170 A C 2.409 180.346 177.584 0.589 0.000 1.186 170 A CA 2.443 54.731 52.037 0.418 0.000 0.624 170 A CB -1.100 17.928 19.000 0.048 0.000 0.822 170 A HN 0.324 nan 8.150 nan 0.000 0.444 171 R N 0.287 121.005 120.500 0.363 0.000 2.120 171 R HA -0.066 4.274 4.340 0.000 0.000 0.234 171 R C 2.178 178.698 176.300 0.368 0.000 1.123 171 R CA 2.154 58.475 56.100 0.368 0.000 0.975 171 R CB -0.998 29.440 30.300 0.231 0.000 0.866 171 R HN 0.758 nan 8.270 nan 0.000 0.446 172 K N -1.391 119.199 120.400 0.316 0.000 2.062 172 K HA -0.030 4.291 4.320 0.000 0.000 0.205 172 K C 1.932 178.753 176.600 0.368 0.000 1.051 172 K CA 1.133 57.577 56.287 0.262 0.000 0.941 172 K CB -0.273 32.333 32.500 0.177 0.000 0.719 172 K HN 0.297 nan 8.250 nan 0.000 0.440 173 F N 1.583 121.697 119.950 0.275 0.000 2.051 173 F HA -0.234 4.293 4.527 0.000 0.000 0.296 173 F C 2.121 178.156 175.800 0.393 0.000 1.122 173 F CA 1.186 59.374 58.000 0.314 0.000 1.201 173 F CB -0.920 38.296 39.000 0.361 0.000 0.978 173 F HN 0.252 nan 8.300 nan 0.000 0.472 174 W N 1.325 122.787 121.300 0.270 0.000 2.388 174 W HA -0.095 4.565 4.660 0.000 0.000 0.294 174 W C 2.110 178.594 176.519 -0.059 0.000 1.212 174 W CA 1.397 58.632 57.345 -0.184 0.000 1.271 174 W CB -0.859 28.655 29.460 0.091 0.000 1.126 174 W HN 0.162 nan 8.180 nan 0.000 0.535 175 G N 0.946 109.792 108.800 0.076 0.000 2.442 175 G HA2 -0.387 3.573 3.960 0.000 0.000 0.219 175 G HA3 -0.387 3.573 3.960 0.000 0.000 0.219 175 G C 1.671 176.515 174.900 -0.092 0.000 1.141 175 G CA 1.920 46.993 45.100 -0.046 0.000 0.763 175 G HN 0.392 nan 8.290 nan 0.000 0.554 176 S N 0.278 116.011 115.700 0.054 0.000 2.400 176 S HA -0.122 4.349 4.470 0.000 0.000 0.232 176 S C 2.282 176.977 174.600 0.158 0.000 1.025 176 S CA 1.536 59.838 58.200 0.171 0.000 0.993 176 S CB -0.492 62.901 63.200 0.322 0.000 0.808 176 S HN 0.134 nan 8.310 nan 0.000 0.478 177 V N 2.262 122.096 119.914 -0.134 0.000 2.295 177 V HA -0.120 4.000 4.120 0.000 0.000 0.246 177 V C 2.612 178.381 176.094 -0.543 0.000 1.049 177 V CA 1.563 63.614 62.300 -0.414 0.000 1.024 177 V CB -0.740 30.522 31.823 -0.936 0.000 0.648 177 V HN 0.452 nan 8.190 nan 0.000 0.447 178 I N 1.400 121.580 120.570 -0.649 0.000 2.142 178 I HA -0.184 3.987 4.170 0.000 0.000 0.240 178 I C 2.704 178.656 176.117 -0.275 0.000 1.078 178 I CA 2.508 63.514 61.300 -0.490 0.000 1.343 178 I CB -1.820 35.908 38.000 -0.454 0.000 1.046 178 I HN 0.554 nan 8.210 nan 0.000 0.405 179 T N -1.733 112.725 114.554 -0.161 0.000 3.088 179 T HA -0.004 4.346 4.350 0.000 0.000 0.259 179 T C 0.865 175.571 174.700 0.011 0.000 1.122 179 T CA -0.113 61.950 62.100 -0.062 0.000 1.095 179 T CB 0.100 68.963 68.868 -0.008 0.000 0.930 179 T HN 0.222 nan 8.240 nan 0.000 0.508 180 R N 0.852 121.389 120.500 0.062 0.000 3.527 180 R HA -0.104 4.236 4.340 0.000 0.000 0.288 180 R C -0.625 176.004 176.300 0.549 0.000 1.146 180 R CA 0.421 56.678 56.100 0.262 0.000 0.778 180 R CB -3.200 27.108 30.300 0.014 0.000 1.289 180 R HN 0.582 nan 8.270 nan 0.000 0.454 181 N N 1.012 119.953 118.700 0.402 0.000 2.448 181 N HA 0.025 4.765 4.740 0.000 0.000 0.250 181 N C 0.928 176.502 175.510 0.107 0.000 1.136 181 N CA -0.066 53.129 53.050 0.242 0.000 0.953 181 N CB 0.096 38.666 38.487 0.139 0.000 1.251 181 N HN 0.161 nan 8.380 nan 0.000 0.502 182 F N 4.031 123.850 119.950 -0.218 0.000 2.126 182 F HA -0.214 4.313 4.527 0.000 0.000 0.299 182 F C 1.836 177.401 175.800 -0.391 0.000 1.096 182 F CA 1.624 59.142 58.000 -0.804 0.000 1.255 182 F CB 0.165 38.776 39.000 -0.648 0.000 0.997 182 F HN 0.479 nan 8.300 nan 0.000 0.479 183 Q N 0.612 120.289 119.800 -0.206 0.000 2.030 183 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 183 Q C 1.962 177.834 176.000 -0.214 0.000 0.986 183 Q CA 2.139 57.808 55.803 -0.224 0.000 0.843 183 Q CB -0.749 27.958 28.738 -0.053 0.000 0.904 183 Q HN 0.383 nan 8.270 nan 0.000 0.420 184 D N -0.697 119.644 120.400 -0.099 0.000 2.144 184 D HA -0.136 4.505 4.640 0.000 0.000 0.199 184 D C 1.515 177.801 176.300 -0.024 0.000 0.984 184 D CA 0.694 54.673 54.000 -0.035 0.000 0.834 184 D CB -0.300 40.535 40.800 0.057 0.000 0.955 184 D HN 0.185 nan 8.370 nan 0.000 0.465 185 F N 1.231 121.076 119.950 -0.176 0.000 2.134 185 F HA -0.157 4.370 4.527 0.000 0.000 0.299 185 F C 2.034 177.734 175.800 -0.166 0.000 1.097 185 F CA 0.979 58.942 58.000 -0.062 0.000 1.264 185 F CB -0.019 38.790 39.000 -0.318 0.000 1.001 185 F HN -0.156 nan 8.300 nan 0.000 0.479 186 I N 0.731 121.136 120.570 -0.274 0.000 2.179 186 I HA -0.281 3.890 4.170 0.000 0.000 0.242 186 I C 2.438 178.372 176.117 -0.305 0.000 1.088 186 I CA 1.748 62.847 61.300 -0.335 0.000 1.357 186 I CB -1.496 36.158 38.000 -0.575 0.000 1.051 186 I HN 0.339 nan 8.210 nan 0.000 0.409 187 E N 1.089 121.122 120.200 -0.279 0.000 2.049 187 E HA -0.245 4.105 4.350 0.000 0.000 0.198 187 E C 2.208 178.618 176.600 -0.316 0.000 1.007 187 E CA 1.636 57.894 56.400 -0.237 0.000 0.809 187 E CB 0.119 29.713 29.700 -0.176 0.000 0.749 187 E HN 0.261 nan 8.360 nan 0.000 0.450 188 I N 1.389 121.697 120.570 -0.437 0.000 2.353 188 I HA -0.177 3.994 4.170 0.000 0.000 0.248 188 I C 2.728 178.274 176.117 -0.951 0.000 1.119 188 I CA 1.347 62.219 61.300 -0.715 0.000 1.417 188 I CB -1.540 35.870 38.000 -0.982 0.000 1.078 188 I HN 0.201 nan 8.210 nan 0.000 0.421 189 S N 0.735 115.888 115.700 -0.913 0.000 2.402 189 S HA -0.149 4.321 4.470 0.000 0.000 0.229 189 S C 1.660 176.044 174.600 -0.360 0.000 1.021 189 S CA 1.326 59.075 58.200 -0.752 0.000 0.974 189 S CB -0.910 61.929 63.200 -0.601 0.000 0.800 189 S HN 0.526 nan 8.310 nan 0.000 0.484 190 N N 1.461 119.998 118.700 -0.273 0.000 2.250 190 N HA 0.016 4.756 4.740 0.000 0.000 0.181 190 N C 1.855 177.277 175.510 -0.145 0.000 1.017 190 N CA 0.853 53.822 53.050 -0.135 0.000 0.866 190 N CB -0.157 38.266 38.487 -0.107 0.000 0.985 190 N HN 0.476 nan 8.380 nan 0.000 0.429 191 K N 1.899 122.166 120.400 -0.222 0.000 2.103 191 K HA -0.132 4.188 4.320 0.000 0.000 0.207 191 K C 1.808 178.305 176.600 -0.172 0.000 1.048 191 K CA 1.200 57.372 56.287 -0.192 0.000 0.930 191 K CB -0.100 32.259 32.500 -0.235 0.000 0.716 191 K HN 0.348 nan 8.250 nan 0.000 0.444 192 I N -2.008 118.421 120.570 -0.234 0.000 3.793 192 I HA 0.127 4.298 4.170 0.000 0.000 0.315 192 I C -0.308 175.787 176.117 -0.036 0.000 1.275 192 I CA -0.285 60.920 61.300 -0.158 0.000 1.214 192 I CB 0.528 38.380 38.000 -0.247 0.000 1.018 192 I HN -0.152 nan 8.210 nan 0.000 0.439 193 S N 1.440 117.137 115.700 -0.005 0.000 2.442 193 S HA 0.304 4.774 4.470 0.000 0.000 0.297 193 S C 0.052 174.694 174.600 0.070 0.000 1.131 193 S CA -0.430 57.828 58.200 0.096 0.000 1.092 193 S CB 1.585 64.895 63.200 0.184 0.000 0.998 193 S HN 0.382 nan 8.310 nan 0.000 0.478 194 S N 2.216 117.954 115.700 0.063 0.000 2.505 194 S HA 0.126 4.596 4.470 0.000 0.000 0.276 194 S C 1.006 175.643 174.600 0.063 0.000 1.274 194 S CA -0.707 57.512 58.200 0.032 0.000 1.053 194 S CB 0.322 63.518 63.200 -0.006 0.000 0.919 194 S HN 0.646 nan 8.310 nan 0.000 0.490 195 S N 3.744 119.474 115.700 0.050 0.000 2.603 195 S HA 0.111 4.582 4.470 0.000 0.000 0.229 195 S C 1.093 175.660 174.600 -0.055 0.000 0.972 195 S CA 0.567 58.816 58.200 0.081 0.000 0.935 195 S CB -0.204 63.040 63.200 0.074 0.000 0.769 195 S HN 0.847 nan 8.310 nan 0.000 0.536 196 R N 2.384 122.823 120.500 -0.102 0.000 2.639 196 R HA 0.430 4.771 4.340 0.000 0.000 0.273 196 R C -3.160 173.033 176.300 -0.177 0.000 1.732 196 R CA -1.872 54.109 56.100 -0.198 0.000 1.586 196 R CB -0.948 29.269 30.300 -0.137 0.000 1.263 196 R HN 0.203 nan 8.270 nan 0.000 0.615 197 P HA 0.089 nan 4.420 nan 0.000 0.267 197 P C -0.136 177.054 177.300 -0.182 0.000 1.200 197 P CA -0.208 62.799 63.100 -0.155 0.000 0.772 197 P CB 1.078 32.698 31.700 -0.134 0.000 0.855 198 R N 1.217 121.628 120.500 -0.148 0.000 2.128 198 R HA 0.099 4.440 4.340 0.000 0.000 0.211 198 R C 0.358 176.417 176.300 -0.402 0.000 1.067 198 R CA 0.871 56.856 56.100 -0.192 0.000 1.010 198 R CB -0.294 29.983 30.300 -0.039 0.000 0.922 198 R HN 0.658 nan 8.270 nan 0.000 0.457 199 H N -1.228 117.741 119.070 -0.169 0.000 2.985 199 H HA 0.410 4.966 4.556 0.001 0.000 0.360 199 H C -0.814 174.389 175.328 -0.209 0.000 1.221 199 H CA -0.764 55.191 56.048 -0.154 0.000 1.121 199 H CB 1.722 31.401 29.762 -0.138 0.000 1.854 199 H HN -0.180 nan 8.280 nan 0.000 0.551 200 I N 2.687 123.217 120.570 -0.068 0.000 2.339 200 I HA 0.229 4.399 4.170 0.000 0.000 0.290 200 I C -2.305 173.703 176.117 -0.182 0.000 0.994 200 I CA -3.006 58.159 61.300 -0.225 0.000 1.191 200 I CB 1.000 38.925 38.000 -0.124 0.000 1.343 200 I HN 0.352 nan 8.210 nan 0.000 0.458 201 P HA 0.234 nan 4.420 nan 0.000 0.263 201 P C -0.627 176.718 177.300 0.075 0.000 1.601 201 P CA -0.174 62.834 63.100 -0.153 0.000 1.161 201 P CB 0.234 31.639 31.700 -0.491 0.000 1.730 202 L N 4.523 125.803 121.223 0.094 0.000 2.341 202 L HA 0.560 4.900 4.340 0.000 0.000 0.278 202 L C -1.054 175.831 176.870 0.025 0.000 1.005 202 L CA -0.547 54.337 54.840 0.072 0.000 0.818 202 L CB 1.149 43.240 42.059 0.054 0.000 1.259 202 L HN 0.134 nan 8.230 nan 0.000 0.418 203 I N 5.983 126.511 120.570 -0.070 0.000 2.436 203 I HA 0.383 4.553 4.170 0.000 0.000 0.289 203 I C -1.059 175.065 176.117 0.011 0.000 1.010 203 I CA -0.600 60.647 61.300 -0.090 0.000 1.098 203 I CB 1.850 39.682 38.000 -0.279 0.000 1.266 203 I HN 0.463 nan 8.210 nan 0.000 0.434 204 I N 6.248 126.837 120.570 0.032 0.000 2.378 204 I HA 0.390 4.561 4.170 0.000 0.000 0.291 204 I C -0.143 175.995 176.117 0.036 0.000 0.992 204 I CA -0.171 61.154 61.300 0.042 0.000 1.154 204 I CB 1.449 39.472 38.000 0.038 0.000 1.315 204 I HN 0.510 nan 8.210 nan 0.000 0.448 205 Q N 3.193 123.010 119.800 0.029 0.000 2.413 205 Q HA 0.713 5.054 4.340 0.000 0.000 0.276 205 Q C -0.459 175.529 176.000 -0.020 0.000 1.099 205 Q CA -0.960 54.837 55.803 -0.009 0.000 0.814 205 Q CB 2.797 31.510 28.738 -0.043 0.000 1.379 205 Q HN 0.764 nan 8.270 nan 0.000 0.436 206 T N -2.402 112.132 114.554 -0.034 0.000 2.910 206 T HA 0.460 4.810 4.350 0.000 0.000 0.279 206 T C 0.257 174.919 174.700 -0.063 0.000 0.989 206 T CA -0.816 61.264 62.100 -0.033 0.000 0.968 206 T CB 1.535 70.390 68.868 -0.021 0.000 1.135 206 T HN 0.395 nan 8.240 nan 0.000 0.562 207 S N -1.009 114.653 115.700 -0.065 0.000 2.565 207 S HA 0.241 4.712 4.470 0.000 0.000 0.276 207 S C 1.269 175.818 174.600 -0.086 0.000 1.326 207 S CA -0.639 57.505 58.200 -0.092 0.000 1.045 207 S CB 0.373 63.520 63.200 -0.089 0.000 0.918 207 S HN 0.710 nan 8.310 nan 0.000 0.505 208 R N 2.137 122.570 120.500 -0.110 0.000 2.051 208 R HA 0.093 4.433 4.340 0.000 0.000 0.225 208 R C 1.447 177.716 176.300 -0.053 0.000 1.155 208 R CA 1.484 57.533 56.100 -0.085 0.000 0.945 208 R CB -1.011 29.224 30.300 -0.107 0.000 0.840 208 R HN 0.817 nan 8.270 nan 0.000 0.432 215 I N 2.026 122.590 120.570 -0.009 0.000 2.533 215 I HA 0.384 4.555 4.170 0.000 0.000 0.290 215 I C -0.426 175.698 176.117 0.013 0.000 1.056 215 I CA -0.716 60.584 61.300 0.001 0.000 1.057 215 I CB 2.215 40.218 38.000 0.005 0.000 1.240 215 I HN 0.467 nan 8.210 nan 0.000 0.423 216 S N 4.649 120.360 115.700 0.018 0.000 2.548 216 S HA 0.455 4.925 4.470 0.000 0.000 0.286 216 S C -0.978 173.630 174.600 0.013 0.000 1.098 216 S CA -0.457 57.754 58.200 0.017 0.000 0.930 216 S CB 1.920 65.134 63.200 0.023 0.000 1.070 216 S HN 0.685 nan 8.310 nan 0.000 0.480 217 Q N 3.241 123.048 119.800 0.012 0.000 3.064 217 Q HA 0.397 4.737 4.340 0.000 0.000 0.258 217 Q C -2.608 173.409 176.000 0.029 0.000 0.972 217 Q CA -1.690 54.121 55.803 0.013 0.000 0.761 217 Q CB 0.615 29.351 28.738 -0.004 0.000 1.281 217 Q HN 0.427 nan 8.270 nan 0.000 0.455 218 P HA 0.052 nan 4.420 nan 0.000 0.271 218 P C -0.686 176.643 177.300 0.049 0.000 1.218 218 P CA -0.008 63.116 63.100 0.041 0.000 0.780 218 P CB 0.832 32.559 31.700 0.045 0.000 0.901 219 T N 0.043 114.629 114.554 0.052 0.000 2.729 219 T HA 0.532 4.882 4.350 0.000 0.000 0.296 219 T C -0.112 174.655 174.700 0.112 0.000 0.928 219 T CA -0.489 61.658 62.100 0.079 0.000 1.045 219 T CB -0.483 68.420 68.868 0.058 0.000 0.902 219 T HN 0.050 nan 8.240 nan 0.000 0.500 220 I N 3.453 124.100 120.570 0.129 0.000 2.420 220 I HA 0.342 4.512 4.170 0.000 0.000 0.282 220 I C 0.529 176.655 176.117 0.014 0.000 1.019 220 I CA -0.337 61.005 61.300 0.069 0.000 1.130 220 I CB 1.589 39.612 38.000 0.038 0.000 1.262 220 I HN 0.732 nan 8.210 nan 0.000 0.454 221 S N 5.562 121.216 115.700 -0.078 0.000 2.565 221 S HA 0.378 4.848 4.470 0.000 0.000 0.276 221 S C 0.940 175.382 174.600 -0.264 0.000 1.326 221 S CA -0.296 57.665 58.200 -0.398 0.000 1.045 221 S CB 0.512 63.525 63.200 -0.312 0.000 0.918 221 S HN 0.532 nan 8.310 nan 0.000 0.505 222 M N 2.667 122.072 119.600 -0.325 0.000 2.313 222 M HA 0.135 4.615 4.480 0.000 0.000 0.273 222 M C 0.451 176.640 176.300 -0.187 0.000 1.049 222 M CA 0.153 55.331 55.300 -0.203 0.000 1.004 222 M CB -0.644 31.837 32.600 -0.200 0.000 1.461 222 M HN 0.500 nan 8.290 nan 0.000 0.514 223 T N 1.785 116.210 114.554 -0.214 0.000 2.831 223 T HA 0.238 4.589 4.350 0.000 0.000 0.291 223 T C 1.201 175.836 174.700 -0.108 0.000 0.981 223 T CA 1.054 63.060 62.100 -0.156 0.000 1.174 223 T CB 0.058 68.837 68.868 -0.149 0.000 0.929 223 T HN 0.724 nan 8.240 nan 0.000 0.532 224 G N 2.124 110.869 108.800 -0.091 0.000 2.321 224 G HA2 -0.129 3.831 3.960 0.000 0.000 0.287 224 G HA3 -0.129 3.831 3.960 0.000 0.000 0.287 224 G C 0.083 174.950 174.900 -0.055 0.000 1.018 224 G CA 0.504 45.565 45.100 -0.065 0.000 0.855 224 G HN 0.947 nan 8.290 nan 0.000 0.507 225 V N -0.889 118.986 119.914 -0.064 0.000 3.120 225 V HA 0.776 4.896 4.120 0.000 0.000 0.303 225 V C -0.677 175.395 176.094 -0.037 0.000 1.238 225 V CA -0.558 61.716 62.300 -0.043 0.000 1.008 225 V CB 2.334 34.132 31.823 -0.042 0.000 1.064 225 V HN 0.396 nan 8.190 nan 0.000 0.434 226 N N 4.072 122.769 118.700 -0.006 0.000 2.711 226 N HA 0.453 5.193 4.740 0.000 0.000 0.263 226 N C -2.837 172.700 175.510 0.046 0.000 1.667 226 N CA -1.042 52.021 53.050 0.021 0.000 0.785 226 N CB 1.462 39.966 38.487 0.027 0.000 1.231 226 N HN 0.494 nan 8.380 nan 0.000 0.503 227 P HA 0.061 nan 4.420 nan 0.000 0.268 227 P C -0.197 177.154 177.300 0.085 0.000 1.208 227 P CA 0.116 63.252 63.100 0.060 0.000 0.777 227 P CB 1.122 32.853 31.700 0.052 0.000 0.875 228 T N 0.889 115.501 114.554 0.097 0.000 2.948 228 T HA 0.236 4.586 4.350 0.000 0.000 0.285 228 T C 1.176 175.960 174.700 0.140 0.000 1.019 228 T CA -0.540 61.632 62.100 0.119 0.000 1.013 228 T CB 0.400 69.350 68.868 0.138 0.000 1.117 228 T HN 0.068 nan 8.240 nan 0.000 0.533 229 L N 2.054 123.371 121.223 0.157 0.000 2.046 229 L HA 0.065 4.405 4.340 0.000 0.000 0.208 229 L C 2.542 179.655 176.870 0.405 0.000 1.077 229 L CA 1.710 56.674 54.840 0.206 0.000 0.747 229 L CB -0.575 41.524 42.059 0.067 0.000 0.896 229 L HN 0.496 nan 8.230 nan 0.000 0.432 230 K N -0.040 120.613 120.400 0.421 0.000 2.063 230 K HA -0.194 4.127 4.320 0.000 0.000 0.208 230 K C 1.722 178.411 176.600 0.149 0.000 1.048 230 K CA 1.614 58.073 56.287 0.287 0.000 0.928 230 K CB -0.452 32.158 32.500 0.184 0.000 0.713 230 K HN 0.350 nan 8.250 nan 0.000 0.442 231 D N 0.596 121.077 120.400 0.135 0.000 2.158 231 D HA -0.176 4.464 4.640 0.000 0.000 0.197 231 D C 1.599 177.950 176.300 0.085 0.000 0.995 231 D CA 1.391 55.443 54.000 0.087 0.000 0.846 231 D CB -0.081 40.766 40.800 0.078 0.000 0.941 231 D HN 0.543 nan 8.370 nan 0.000 0.456 232 I N -3.399 117.243 120.570 0.121 0.000 3.884 232 I HA 0.317 4.488 4.170 0.000 0.000 0.330 232 I C 1.690 177.894 176.117 0.146 0.000 1.451 232 I CA 0.039 61.405 61.300 0.110 0.000 1.165 232 I CB -0.276 37.785 38.000 0.100 0.000 1.097 232 I HN -0.244 nan 8.210 nan 0.000 0.404 233 E N 2.119 122.414 120.200 0.158 0.000 2.130 233 E HA -0.155 4.195 4.350 0.000 0.000 0.196 233 E C 2.133 178.790 176.600 0.096 0.000 0.998 233 E CA 1.706 58.201 56.400 0.158 0.000 0.806 233 E CB -1.398 28.265 29.700 -0.061 0.000 0.738 233 E HN 0.732 nan 8.360 nan 0.000 0.459 234 G N 0.876 109.708 108.800 0.054 0.000 2.440 234 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 234 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 234 G C 1.425 176.358 174.900 0.055 0.000 1.154 234 G CA 1.225 46.349 45.100 0.039 0.000 0.767 234 G HN 0.570 nan 8.290 nan 0.000 0.552 235 D N -0.116 120.325 120.400 0.068 0.000 2.277 235 D HA 0.059 4.699 4.640 0.000 0.000 0.208 235 D C 2.329 178.676 176.300 0.079 0.000 0.962 235 D CA 0.253 54.292 54.000 0.065 0.000 0.865 235 D CB 0.151 40.989 40.800 0.063 0.000 0.939 235 D HN 0.418 nan 8.370 nan 0.000 0.510 236 I N -0.052 120.587 120.570 0.114 0.000 2.364 236 I HA -0.020 4.150 4.170 0.000 0.000 0.241 236 I C 1.112 177.307 176.117 0.129 0.000 1.082 236 I CA 0.298 61.679 61.300 0.136 0.000 1.401 236 I CB -0.073 38.063 38.000 0.226 0.000 1.126 236 I HN -0.086 nan 8.210 nan 0.000 0.429 248 V N 0.453 120.463 119.914 0.159 0.000 2.815 248 V HA 0.904 5.024 4.120 0.000 0.000 0.314 248 V C 0.042 176.294 176.094 0.264 0.000 1.064 248 V CA -0.732 61.680 62.300 0.187 0.000 0.952 248 V CB 1.635 33.572 31.823 0.189 0.000 1.020 248 V HN 0.818 nan 8.190 nan 0.000 0.439 249 M N 3.618 123.303 119.600 0.140 0.000 2.300 249 M HA 0.691 5.171 4.480 0.000 0.000 0.348 249 M C -1.070 175.207 176.300 -0.038 0.000 1.151 249 M CA -0.641 54.700 55.300 0.069 0.000 1.046 249 M CB 1.506 34.126 32.600 0.033 0.000 1.647 249 M HN 0.462 nan 8.290 nan 0.000 0.451 250 V N 6.694 126.489 119.914 -0.198 0.000 2.385 250 V HA 0.328 4.448 4.120 0.000 0.000 0.269 250 V C -0.050 175.936 176.094 -0.180 0.000 1.043 250 V CA -0.510 61.619 62.300 -0.285 0.000 0.906 250 V CB 0.710 32.174 31.823 -0.599 0.000 0.995 250 V HN 0.637 nan 8.190 nan 0.000 0.467 251 I N 4.580 125.084 120.570 -0.110 0.000 2.377 251 I HA 0.454 4.624 4.170 0.000 0.000 0.293 251 I C -0.109 175.981 176.117 -0.044 0.000 0.987 251 I CA -0.206 61.054 61.300 -0.068 0.000 1.185 251 I CB 1.400 39.371 38.000 -0.048 0.000 1.341 251 I HN 0.674 nan 8.210 nan 0.000 0.455 252 C N 6.964 126.247 119.300 -0.028 0.000 2.642 252 C HA 0.354 4.814 4.460 0.000 0.000 0.344 252 C C 0.115 175.117 174.990 0.021 0.000 1.110 252 C CA -0.175 58.848 59.018 0.008 0.000 1.298 252 C CB 1.038 28.773 27.740 -0.009 0.000 1.827 252 C HN 0.903 nan 8.230 nan 0.000 0.467 253 Q N 3.368 123.197 119.800 0.049 0.000 2.457 253 Q HA -0.201 4.139 4.340 0.000 0.000 0.283 253 Q C 1.125 177.143 176.000 0.031 0.000 1.234 253 Q CA 1.689 57.519 55.803 0.044 0.000 0.877 253 Q CB -1.685 27.077 28.738 0.039 0.000 1.250 253 Q HN 2.140 nan 8.270 nan 0.000 0.481 254 G N -0.304 108.522 108.800 0.043 0.000 2.189 254 G HA2 -0.337 3.624 3.960 0.000 0.000 0.267 254 G HA3 -0.337 3.624 3.960 0.000 0.000 0.267 254 G C 0.366 175.283 174.900 0.028 0.000 0.975 254 G CA 0.804 45.938 45.100 0.057 0.000 0.644 254 G HN 0.762 nan 8.290 nan 0.000 0.537 255 I N -3.078 117.496 120.570 0.007 0.000 2.892 255 I HA 0.827 4.997 4.170 0.000 0.000 0.306 255 I C -0.060 176.040 176.117 -0.027 0.000 1.078 255 I CA -1.484 59.813 61.300 -0.005 0.000 1.032 255 I CB 1.904 39.900 38.000 -0.006 0.000 1.229 255 I HN 0.068 nan 8.210 nan 0.000 0.435 256 E N 2.915 123.096 120.200 -0.031 0.000 2.338 256 E HA 0.375 4.726 4.350 0.000 0.000 0.272 256 E C -1.431 175.117 176.600 -0.086 0.000 1.029 256 E CA -0.503 55.862 56.400 -0.058 0.000 0.872 256 E CB 1.080 30.759 29.700 -0.035 0.000 1.015 256 E HN 0.499 nan 8.360 nan 0.000 0.417 257 I N 6.280 126.761 120.570 -0.149 0.000 2.474 257 I HA 0.307 4.478 4.170 0.000 0.000 0.294 257 I C -2.249 173.707 176.117 -0.268 0.000 1.005 257 I CA -2.709 58.480 61.300 -0.185 0.000 1.113 257 I CB 1.460 39.343 38.000 -0.195 0.000 1.289 257 I HN 0.508 nan 8.210 nan 0.000 0.436 258 P HA 0.042 nan 4.420 nan 0.000 0.271 258 P C 0.046 177.143 177.300 -0.337 0.000 1.218 258 P CA -0.036 62.872 63.100 -0.321 0.000 0.780 258 P CB 0.376 31.732 31.700 -0.573 0.000 0.901 259 W N 0.637 121.841 121.300 -0.159 0.000 2.465 259 W HA -0.106 4.554 4.660 -0.000 0.000 0.268 259 W C 1.801 178.302 176.519 -0.031 0.000 1.242 259 W CA 1.041 58.351 57.345 -0.057 0.000 1.248 259 W CB -0.609 28.862 29.460 0.017 0.000 1.118 259 W HN 0.612 nan 8.180 nan 0.000 0.587 260 H N -2.548 116.655 119.070 0.220 0.000 2.526 260 H HA 0.238 4.795 4.556 0.001 0.000 0.274 260 H C 0.725 176.109 175.328 0.094 0.000 0.999 260 H CA -0.293 55.842 56.048 0.145 0.000 1.157 260 H CB -0.743 29.086 29.762 0.110 0.000 1.407 260 H HN 0.029 nan 8.280 nan 0.000 0.568 261 M N 1.662 121.210 119.600 -0.087 0.000 2.233 261 M HA 0.214 4.694 4.480 0.000 0.000 0.350 261 M C -0.872 175.453 176.300 0.041 0.000 1.176 261 M CA -0.475 54.806 55.300 -0.033 0.000 1.150 261 M CB 0.729 33.262 32.600 -0.112 0.000 1.530 261 M HN 0.253 nan 8.290 nan 0.000 0.459 262 L N 5.460 126.722 121.223 0.065 0.000 2.416 262 L HA 0.045 4.385 4.340 0.000 0.000 0.272 262 L C 1.275 178.192 176.870 0.078 0.000 1.161 262 L CA -0.167 54.724 54.840 0.086 0.000 0.845 262 L CB 0.537 42.658 42.059 0.104 0.000 1.119 262 L HN 0.893 nan 8.230 nan 0.000 0.464 263 L N 2.777 124.059 121.223 0.098 0.000 1.989 263 L HA -0.284 4.057 4.340 0.000 0.000 0.211 263 L C 2.200 179.159 176.870 0.148 0.000 1.071 263 L CA 1.881 56.783 54.840 0.104 0.000 0.749 263 L CB -0.271 41.849 42.059 0.102 0.000 0.890 263 L HN 0.766 nan 8.230 nan 0.000 0.431 264 Y N 0.694 121.035 120.300 0.069 0.000 2.224 264 Y HA -0.307 4.243 4.550 0.000 0.000 0.289 264 Y C 2.389 178.370 175.900 0.136 0.000 1.146 264 Y CA 1.809 59.968 58.100 0.098 0.000 1.182 264 Y CB -0.448 38.043 38.460 0.053 0.000 0.983 264 Y HN 0.293 nan 8.280 nan 0.000 0.524 265 D N 0.134 120.463 120.400 -0.117 0.000 2.097 265 D HA -0.210 4.431 4.640 0.000 0.000 0.195 265 D C 2.401 178.616 176.300 -0.142 0.000 0.989 265 D CA 1.298 55.189 54.000 -0.181 0.000 0.827 265 D CB -0.247 40.535 40.800 -0.029 0.000 0.966 265 D HN 0.425 nan 8.370 nan 0.000 0.456 266 L N 0.122 121.314 121.223 -0.050 0.000 2.042 266 L HA -0.241 4.099 4.340 0.000 0.000 0.210 266 L C 2.513 179.366 176.870 -0.029 0.000 1.076 266 L CA 1.365 56.188 54.840 -0.028 0.000 0.749 266 L CB -0.409 41.650 42.059 0.001 0.000 0.893 266 L HN 0.146 nan 8.230 nan 0.000 0.432 267 Y N 0.609 120.849 120.300 -0.100 0.000 2.133 267 Y HA -0.292 4.258 4.550 0.000 0.000 0.287 267 Y C 2.985 178.824 175.900 -0.100 0.000 1.134 267 Y CA 1.978 60.034 58.100 -0.074 0.000 1.133 267 Y CB -0.409 38.028 38.460 -0.040 0.000 0.987 267 Y HN 0.350 nan 8.280 nan 0.000 0.502 268 S N -0.543 114.995 115.700 -0.270 0.000 2.399 268 S HA -0.182 4.288 4.470 0.000 0.000 0.231 268 S C 1.761 176.243 174.600 -0.197 0.000 1.022 268 S CA 1.533 59.559 58.200 -0.289 0.000 0.983 268 S CB -0.360 62.577 63.200 -0.439 0.000 0.803 268 S HN 0.557 nan 8.310 nan 0.000 0.480 269 K N 0.377 120.683 120.400 -0.157 0.000 2.244 269 K HA 0.374 4.694 4.320 0.000 0.000 0.200 269 K C 1.351 177.932 176.600 -0.032 0.000 1.052 269 K CA 0.538 56.789 56.287 -0.060 0.000 0.980 269 K CB 0.047 32.527 32.500 -0.034 0.000 0.838 269 K HN 0.313 nan 8.250 nan 0.000 0.481 270 L N 2.033 123.219 121.223 -0.062 0.000 2.857 270 L HA 0.239 4.579 4.340 0.000 0.000 0.249 270 L C 0.249 177.113 176.870 -0.011 0.000 1.172 270 L CA -0.430 54.404 54.840 -0.011 0.000 0.980 270 L CB -0.063 41.999 42.059 0.004 0.000 1.299 270 L HN 0.141 nan 8.230 nan 0.000 0.535 271 R N 0.038 120.450 120.500 -0.146 0.000 2.756 271 R HA 0.216 4.556 4.340 0.000 0.000 0.264 271 R C 0.016 176.373 176.300 0.095 0.000 1.026 271 R CA -0.180 55.832 56.100 -0.145 0.000 1.121 271 R CB 0.308 30.255 30.300 -0.587 0.000 0.999 271 R HN -0.108 nan 8.270 nan 0.000 0.449 272 S N 0.972 116.808 115.700 0.227 0.000 2.655 272 S HA 0.088 4.558 4.470 0.000 0.000 0.265 272 S C 0.762 175.612 174.600 0.416 0.000 1.240 272 S CA -0.622 57.789 58.200 0.352 0.000 0.986 272 S CB 0.354 63.828 63.200 0.457 0.000 0.985 272 S HN 0.704 nan 8.310 nan 0.000 0.562 273 F N 1.137 121.292 119.950 0.342 0.000 2.494 273 F HA -0.022 4.505 4.527 0.000 0.000 0.298 273 F C 1.200 177.530 175.800 0.883 0.000 1.106 273 F CA 0.849 59.200 58.000 0.584 0.000 1.452 273 F CB -0.348 38.803 39.000 0.252 0.000 1.085 273 F HN 0.495 nan 8.300 nan 0.000 0.569 274 D N -0.617 119.660 120.400 -0.204 0.000 2.340 274 D HA 0.224 4.864 4.640 0.000 0.000 0.217 274 D C 1.837 177.515 176.300 -1.037 0.000 1.081 274 D CA 0.421 54.150 54.000 -0.452 0.000 0.842 274 D CB 0.040 40.692 40.800 -0.247 0.000 0.934 274 D HN 0.426 nan 8.370 nan 0.000 0.511 275 G N -0.526 107.769 108.800 -0.842 0.000 2.241 275 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 275 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 275 G C 0.011 174.574 174.900 -0.562 0.000 0.998 275 G CA -0.048 44.310 45.100 -1.236 0.000 0.621 275 G HN 0.329 nan 8.290 nan 0.000 0.519 276 F N 0.581 120.362 119.950 -0.282 0.000 2.377 276 F HA 0.686 5.213 4.527 0.000 0.000 0.328 276 F C 0.755 176.465 175.800 -0.150 0.000 1.094 276 F CA -0.781 57.081 58.000 -0.230 0.000 1.093 276 F CB 1.323 40.017 39.000 -0.511 0.000 1.214 276 F HN 0.014 nan 8.300 nan 0.000 0.518 277 L N 3.842 125.123 121.223 0.096 0.000 2.272 277 L HA 0.419 4.759 4.340 0.000 0.000 0.289 277 L C -1.578 175.265 176.870 -0.045 0.000 1.032 277 L CA -0.601 54.303 54.840 0.105 0.000 0.810 277 L CB 0.772 42.973 42.059 0.237 0.000 1.205 277 L HN 0.574 nan 8.230 nan 0.000 0.422 278 Y N 5.269 125.651 120.300 0.137 0.000 2.364 278 Y HA 0.543 5.094 4.550 0.000 0.000 0.340 278 Y C 0.362 176.288 175.900 0.043 0.000 0.975 278 Y CA -0.760 57.397 58.100 0.096 0.000 1.089 278 Y CB 1.791 40.310 38.460 0.099 0.000 1.192 278 Y HN 0.398 nan 8.280 nan 0.000 0.454 279 I N -0.691 119.973 120.570 0.156 0.000 2.647 279 I HA 0.778 4.948 4.170 0.000 0.000 0.295 279 I C -1.038 175.104 176.117 0.041 0.000 1.078 279 I CA -0.785 60.551 61.300 0.060 0.000 1.048 279 I CB 2.508 40.502 38.000 -0.010 0.000 1.239 279 I HN 0.399 nan 8.210 nan 0.000 0.421 280 T N 6.088 120.642 114.554 0.001 0.000 2.807 280 T HA 0.578 4.928 4.350 0.000 0.000 0.279 280 T C -0.461 174.220 174.700 -0.032 0.000 0.993 280 T CA -0.436 61.652 62.100 -0.020 0.000 0.970 280 T CB 1.568 70.409 68.868 -0.045 0.000 0.950 280 T HN 0.285 nan 8.240 nan 0.000 0.441 281 L N 4.255 125.467 121.223 -0.017 0.000 2.276 281 L HA 0.642 4.983 4.340 0.000 0.000 0.286 281 L C -0.022 176.845 176.870 -0.004 0.000 1.061 281 L CA -0.438 54.403 54.840 0.002 0.000 0.807 281 L CB 1.077 43.157 42.059 0.035 0.000 1.177 281 L HN 0.565 nan 8.230 nan 0.000 0.429 282 V N 2.200 122.116 119.914 0.003 0.000 2.789 282 V HA 0.750 4.870 4.120 0.000 0.000 0.311 282 V C -2.633 173.474 176.094 0.021 0.000 1.073 282 V CA -1.997 60.301 62.300 -0.004 0.000 0.921 282 V CB 1.977 33.785 31.823 -0.025 0.000 1.009 282 V HN 0.666 nan 8.190 nan 0.000 0.426 283 P HA 0.358 nan 4.420 nan 0.000 0.276 283 P C 0.650 177.966 177.300 0.027 0.000 1.264 283 P CA 0.439 63.555 63.100 0.028 0.000 0.769 283 P CB 0.953 32.663 31.700 0.017 0.000 0.840 284 I N 0.000 120.595 120.570 0.042 0.000 2.984 284 I HA 0.000 4.170 4.170 0.000 0.000 0.288 284 I CA 0.000 61.324 61.300 0.039 0.000 1.566 284 I CB 0.000 38.033 38.000 0.056 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494