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 1glv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLGIVMDP IANINIKKDS SFAMLLEAQR RGYELHYMEM GDLYLINGEA DATA SEQUENCE RAHTRTLNVK QNYEEWFSFV GEQDLPLADL DVILMRKDPP FDTEFIYATY DATA SEQUENCE ILERAEEKGT LIVNKPQSLR DCNEKLFTAW FSDLTPETLV TRNKAQLKAF DATA SEQUENCE WEKHSDIILK PLDXXXXASI FRVKEGDPNL GVIAETLTEH GTRYCMAQNY DATA SEQUENCE LPAIKDGDKR VLVVDGEPVP YCLARGGGXX XXXXXXXXXX XGEPRPLTES DATA SEQUENCE DWKIARQIGP TLKEKGLIFV GLDIIGDRLT EINVTSPTCI REIEAEFPVS DATA SEQUENCE ITGMLMDAIE ARLQQQ 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 0.000 176.229 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 4.479 124.898 120.570 -0.251 0.000 2.396 2 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 2 I C -0.287 175.700 176.117 -0.217 0.000 0.999 2 I CA -0.426 60.655 61.300 -0.365 0.000 1.310 2 I CB 1.543 39.045 38.000 -0.830 0.000 1.404 2 I HN 0.567 nan 8.210 nan 0.000 0.496 3 K N 7.292 127.630 120.400 -0.105 0.000 2.449 3 K HA 0.435 4.755 4.320 -0.001 0.000 0.257 3 K C -1.204 175.418 176.600 0.038 0.000 0.989 3 K CA -0.790 55.521 56.287 0.039 0.000 0.916 3 K CB 1.590 34.126 32.500 0.060 0.000 1.136 3 K HN 0.270 nan 8.250 nan 0.000 0.439 4 L N 0.859 122.158 121.223 0.126 0.000 2.282 4 L HA 0.651 4.990 4.340 -0.001 0.000 0.288 4 L C -0.166 176.816 176.870 0.187 0.000 1.033 4 L CA -0.059 54.866 54.840 0.141 0.000 0.807 4 L CB 1.187 43.381 42.059 0.225 0.000 1.209 4 L HN 0.626 nan 8.230 nan 0.000 0.423 5 G N 4.133 113.002 108.800 0.115 0.000 2.491 5 G HA2 0.686 4.646 3.960 -0.001 0.000 0.327 5 G HA3 0.686 4.646 3.960 -0.001 0.000 0.327 5 G C -1.347 173.605 174.900 0.087 0.000 1.189 5 G CA -0.623 44.551 45.100 0.124 0.000 0.956 5 G HN 0.856 nan 8.290 nan 0.000 0.491 6 I N -0.023 120.593 120.570 0.077 0.000 2.607 6 I HA 0.480 4.649 4.170 -0.001 0.000 0.290 6 I C -1.111 174.994 176.117 -0.019 0.000 1.129 6 I CA -0.733 60.601 61.300 0.057 0.000 1.042 6 I CB 2.333 40.405 38.000 0.120 0.000 1.242 6 I HN 0.262 nan 8.210 nan 0.000 0.421 7 V N 8.461 128.353 119.914 -0.037 0.000 2.357 7 V HA 0.605 4.724 4.120 -0.001 0.000 0.284 7 V C 0.079 176.144 176.094 -0.048 0.000 1.018 7 V CA -0.329 61.914 62.300 -0.095 0.000 0.841 7 V CB 1.058 32.820 31.823 -0.101 0.000 0.991 7 V HN 0.846 nan 8.190 nan 0.000 0.437 8 M N 2.485 122.047 119.600 -0.064 0.000 3.213 8 M HA 0.749 5.228 4.480 -0.001 0.000 0.278 8 M C -1.809 174.524 176.300 0.055 0.000 1.332 8 M CA -0.840 54.484 55.300 0.039 0.000 0.810 8 M CB 2.020 34.694 32.600 0.124 0.000 1.676 8 M HN 0.314 nan 8.290 nan 0.000 0.463 9 D N 1.435 121.897 120.400 0.104 0.000 2.264 9 D HA 0.447 5.087 4.640 -0.001 0.000 0.249 9 D C -2.553 173.838 176.300 0.152 0.000 1.070 9 D CA -0.587 53.477 54.000 0.107 0.000 0.912 9 D CB 0.523 41.382 40.800 0.097 0.000 1.193 9 D HN 0.379 nan 8.370 nan 0.000 0.427 10 P HA -0.139 nan 4.420 nan 0.000 0.247 10 P C 0.567 177.936 177.300 0.115 0.000 1.115 10 P CA 0.451 63.656 63.100 0.174 0.000 0.799 10 P CB 0.144 31.918 31.700 0.123 0.000 0.721 11 I N 4.159 124.773 120.570 0.073 0.000 2.315 11 I HA -0.336 3.833 4.170 -0.001 0.000 0.251 11 I C 1.908 177.873 176.117 -0.253 0.000 1.125 11 I CA 1.657 62.843 61.300 -0.190 0.000 1.392 11 I CB -0.062 37.540 38.000 -0.665 0.000 1.065 11 I HN 0.373 nan 8.210 nan 0.000 0.424 12 A N 0.320 122.983 122.820 -0.262 0.000 2.032 12 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 12 A C 1.604 179.313 177.584 0.209 0.000 1.165 12 A CA 2.325 54.358 52.037 -0.006 0.000 0.645 12 A CB -0.806 18.247 19.000 0.088 0.000 0.807 12 A HN 0.642 nan 8.150 nan 0.000 0.453 13 N N -1.002 117.789 118.700 0.151 0.000 2.204 13 N HA 0.259 4.998 4.740 -0.001 0.000 0.219 13 N C 0.002 175.567 175.510 0.092 0.000 1.151 13 N CA -0.124 53.015 53.050 0.148 0.000 0.867 13 N CB 0.380 38.928 38.487 0.101 0.000 1.043 13 N HN 0.635 nan 8.380 nan 0.000 0.516 14 I N -1.990 118.618 120.570 0.063 0.000 3.021 14 I HA 0.363 4.533 4.170 -0.001 0.000 0.303 14 I C 0.124 176.095 176.117 -0.245 0.000 1.044 14 I CA -1.256 60.001 61.300 -0.072 0.000 1.266 14 I CB 0.364 38.325 38.000 -0.065 0.000 1.447 14 I HN -0.106 nan 8.210 nan 0.000 0.593 15 N N 2.414 120.958 118.700 -0.260 0.000 2.558 15 N HA 0.306 5.046 4.740 -0.001 0.000 0.242 15 N C 0.600 175.877 175.510 -0.388 0.000 0.979 15 N CA -0.678 52.175 53.050 -0.327 0.000 0.931 15 N CB 0.328 38.717 38.487 -0.163 0.000 1.122 15 N HN 0.804 nan 8.380 nan 0.000 0.508 16 I N 0.123 120.278 120.570 -0.692 0.000 2.908 16 I HA -0.160 4.010 4.170 -0.001 0.000 0.271 16 I C 1.371 177.345 176.117 -0.238 0.000 1.275 16 I CA 1.112 62.012 61.300 -0.666 0.000 1.446 16 I CB 0.057 37.386 38.000 -1.118 0.000 1.092 16 I HN 0.333 nan 8.210 nan 0.000 0.482 17 K N 1.359 121.680 120.400 -0.131 0.000 2.076 17 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 17 K C 1.740 178.340 176.600 -0.000 0.000 1.051 17 K CA 1.070 57.360 56.287 0.006 0.000 0.949 17 K CB 0.162 32.684 32.500 0.037 0.000 0.726 17 K HN 0.382 nan 8.250 nan 0.000 0.443 18 K N 0.001 120.385 120.400 -0.026 0.000 2.399 18 K HA 0.060 4.379 4.320 -0.001 0.000 0.196 18 K C -0.220 176.388 176.600 0.014 0.000 1.103 18 K CA 0.060 56.347 56.287 0.001 0.000 0.986 18 K CB -0.041 32.457 32.500 -0.003 0.000 0.952 18 K HN 0.004 nan 8.250 nan 0.000 0.541 19 D N 1.929 122.325 120.400 -0.006 0.000 2.479 19 D HA -0.002 4.637 4.640 -0.001 0.000 0.257 19 D C 0.544 176.900 176.300 0.094 0.000 1.230 19 D CA 0.244 54.263 54.000 0.032 0.000 0.912 19 D CB 0.736 41.530 40.800 -0.009 0.000 1.130 19 D HN -0.067 nan 8.370 nan 0.000 0.515 20 S N 1.398 117.154 115.700 0.093 0.000 2.414 20 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 20 S C 2.009 176.659 174.600 0.084 0.000 1.022 20 S CA 0.290 58.547 58.200 0.096 0.000 0.958 20 S CB 0.110 63.385 63.200 0.124 0.000 0.797 20 S HN 0.470 nan 8.310 nan 0.000 0.493 21 S N 1.257 117.023 115.700 0.109 0.000 2.354 21 S HA -0.093 4.376 4.470 -0.001 0.000 0.219 21 S C 1.500 176.163 174.600 0.105 0.000 1.035 21 S CA 1.264 59.525 58.200 0.102 0.000 1.037 21 S CB -0.564 62.720 63.200 0.139 0.000 0.956 21 S HN 0.554 nan 8.310 nan 0.000 0.428 22 F N 2.426 122.378 119.950 0.004 0.000 2.111 22 F HA -0.295 4.232 4.527 -0.001 0.000 0.300 22 F C 2.314 178.098 175.800 -0.027 0.000 1.088 22 F CA 1.225 59.221 58.000 -0.007 0.000 1.243 22 F CB -0.677 38.304 39.000 -0.032 0.000 0.996 22 F HN 0.196 nan 8.300 nan 0.000 0.483 23 A N -0.094 122.749 122.820 0.039 0.000 1.940 23 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 23 A C 2.275 179.778 177.584 -0.135 0.000 1.176 23 A CA 1.958 53.964 52.037 -0.053 0.000 0.631 23 A CB -0.744 18.253 19.000 -0.004 0.000 0.814 23 A HN 0.508 nan 8.150 nan 0.000 0.446 24 M N -0.543 118.982 119.600 -0.126 0.000 2.065 24 M HA -0.146 4.333 4.480 -0.001 0.000 0.259 24 M C 2.156 178.339 176.300 -0.195 0.000 1.071 24 M CA 1.659 56.863 55.300 -0.159 0.000 1.109 24 M CB -0.602 31.922 32.600 -0.127 0.000 1.313 24 M HN 0.404 nan 8.290 nan 0.000 0.408 25 L N 0.039 121.145 121.223 -0.194 0.000 1.997 25 L HA -0.299 4.041 4.340 -0.001 0.000 0.216 25 L C 2.462 179.146 176.870 -0.310 0.000 1.074 25 L CA 1.580 56.281 54.840 -0.231 0.000 0.763 25 L CB -1.100 40.810 42.059 -0.248 0.000 0.890 25 L HN 0.375 nan 8.230 nan 0.000 0.434 26 L N -0.356 120.622 121.223 -0.408 0.000 1.990 26 L HA -0.261 4.079 4.340 -0.001 0.000 0.213 26 L C 2.738 179.463 176.870 -0.242 0.000 1.072 26 L CA 1.522 56.163 54.840 -0.330 0.000 0.755 26 L CB -0.487 41.382 42.059 -0.316 0.000 0.889 26 L HN 0.274 nan 8.230 nan 0.000 0.432 27 E N 0.267 120.329 120.200 -0.230 0.000 2.058 27 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 27 E C 2.065 178.462 176.600 -0.338 0.000 0.997 27 E CA 1.683 57.945 56.400 -0.229 0.000 0.801 27 E CB -0.195 29.387 29.700 -0.197 0.000 0.746 27 E HN 0.393 nan 8.360 nan 0.000 0.450 28 A N 0.432 122.984 122.820 -0.446 0.000 1.898 28 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 28 A C 2.262 179.508 177.584 -0.563 0.000 1.181 28 A CA 1.857 53.384 52.037 -0.850 0.000 0.620 28 A CB -0.776 17.837 19.000 -0.644 0.000 0.819 28 A HN 0.451 nan 8.150 nan 0.000 0.442 29 Q N -0.268 119.360 119.800 -0.287 0.000 2.030 29 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 29 Q C 2.284 178.210 176.000 -0.123 0.000 0.986 29 Q CA 2.114 57.829 55.803 -0.146 0.000 0.843 29 Q CB -0.241 28.419 28.738 -0.129 0.000 0.904 29 Q HN 0.648 nan 8.270 nan 0.000 0.420 30 R N -0.092 120.318 120.500 -0.150 0.000 2.170 30 R HA -0.137 4.203 4.340 -0.001 0.000 0.242 30 R C 1.691 177.940 176.300 -0.085 0.000 1.145 30 R CA 1.650 57.687 56.100 -0.105 0.000 0.984 30 R CB 0.010 30.242 30.300 -0.112 0.000 0.869 30 R HN 0.255 nan 8.270 nan 0.000 0.455 31 R N -0.966 119.450 120.500 -0.139 0.000 2.310 31 R HA 0.130 4.469 4.340 -0.001 0.000 0.202 31 R C 0.696 177.057 176.300 0.102 0.000 0.933 31 R CA 0.540 56.610 56.100 -0.051 0.000 1.054 31 R CB 0.626 30.853 30.300 -0.123 0.000 0.985 31 R HN 0.442 nan 8.270 nan 0.000 0.489 32 G N 0.930 109.777 108.800 0.078 0.000 2.171 32 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.238 32 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.238 32 G C -0.358 174.694 174.900 0.254 0.000 1.039 32 G CA -0.296 44.884 45.100 0.133 0.000 0.759 32 G HN 0.152 nan 8.290 nan 0.000 0.501 33 Y N 0.128 120.424 120.300 -0.006 0.000 2.300 33 Y HA 0.548 5.098 4.550 -0.000 0.000 0.328 33 Y C 0.871 176.775 175.900 0.005 0.000 1.270 33 Y CA -1.612 56.492 58.100 0.005 0.000 1.352 33 Y CB 0.777 39.240 38.460 0.005 0.000 1.286 33 Y HN 0.368 nan 8.280 nan 0.000 0.536 34 E N 2.541 122.852 120.200 0.184 0.000 2.156 34 E HA 0.485 4.835 4.350 -0.001 0.000 0.279 34 E C -1.677 174.981 176.600 0.098 0.000 0.965 34 E CA -0.447 56.011 56.400 0.097 0.000 0.789 34 E CB 0.552 30.313 29.700 0.103 0.000 1.098 34 E HN 0.571 nan 8.360 nan 0.000 0.397 35 L N 4.472 125.685 121.223 -0.017 0.000 2.317 35 L HA 0.460 4.799 4.340 -0.001 0.000 0.281 35 L C -0.091 176.643 176.870 -0.225 0.000 1.024 35 L CA -0.943 53.900 54.840 0.006 0.000 0.810 35 L CB 1.419 43.509 42.059 0.052 0.000 1.240 35 L HN 0.511 nan 8.230 nan 0.000 0.427 36 H N 2.300 121.439 119.070 0.114 0.000 2.589 36 H HA 0.225 4.780 4.556 -0.001 0.000 0.335 36 H C -1.513 173.898 175.328 0.138 0.000 1.019 36 H CA -0.493 55.610 56.048 0.092 0.000 1.213 36 H CB 2.298 32.075 29.762 0.024 0.000 1.472 36 H HN 0.513 nan 8.280 nan 0.000 0.508 37 Y N 4.120 124.459 120.300 0.064 0.000 2.328 37 Y HA 0.415 4.964 4.550 -0.001 0.000 0.337 37 Y C -0.989 174.908 175.900 -0.004 0.000 1.008 37 Y CA -0.569 57.569 58.100 0.063 0.000 1.129 37 Y CB 0.760 39.313 38.460 0.155 0.000 1.185 37 Y HN 0.538 nan 8.280 nan 0.000 0.476 38 M N 4.142 123.392 119.600 -0.582 0.000 2.727 38 M HA 0.497 4.976 4.480 -0.001 0.000 0.300 38 M C -1.165 174.767 176.300 -0.613 0.000 1.246 38 M CA -0.591 54.408 55.300 -0.501 0.000 0.835 38 M CB 2.616 35.090 32.600 -0.211 0.000 1.755 38 M HN 0.580 nan 8.290 nan 0.000 0.473 39 E N 0.223 120.221 120.200 -0.337 0.000 2.369 39 E HA 0.384 4.734 4.350 -0.001 0.000 0.270 39 E C 0.100 176.643 176.600 -0.096 0.000 0.909 39 E CA -0.838 55.445 56.400 -0.194 0.000 0.775 39 E CB 1.841 31.470 29.700 -0.118 0.000 1.270 39 E HN 0.592 nan 8.360 nan 0.000 0.445 40 M N 0.440 120.003 119.600 -0.061 0.000 2.113 40 M HA -0.158 4.322 4.480 -0.001 0.000 0.255 40 M C 1.909 178.201 176.300 -0.013 0.000 1.073 40 M CA 2.170 57.444 55.300 -0.043 0.000 1.091 40 M CB -1.522 31.066 32.600 -0.019 0.000 1.309 40 M HN 0.830 nan 8.290 nan 0.000 0.407 41 G N -0.502 108.298 108.800 -0.001 0.000 2.625 41 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.214 41 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.214 41 G C 1.092 176.009 174.900 0.029 0.000 1.132 41 G CA 0.544 45.653 45.100 0.014 0.000 0.782 41 G HN 0.483 nan 8.290 nan 0.000 0.538 42 D N -0.034 120.385 120.400 0.032 0.000 2.348 42 D HA 0.070 4.709 4.640 -0.001 0.000 0.211 42 D C 0.945 177.337 176.300 0.152 0.000 0.998 42 D CA -0.006 54.049 54.000 0.090 0.000 0.873 42 D CB 0.503 41.350 40.800 0.079 0.000 0.925 42 D HN 0.242 nan 8.370 nan 0.000 0.524 43 L N 2.047 123.328 121.223 0.097 0.000 2.360 43 L HA 0.139 4.478 4.340 -0.001 0.000 0.276 43 L C -0.251 176.732 176.870 0.188 0.000 1.121 43 L CA -0.318 54.574 54.840 0.088 0.000 0.845 43 L CB 0.097 42.158 42.059 0.004 0.000 1.143 43 L HN 0.024 nan 8.230 nan 0.000 0.452 44 Y N 2.935 123.227 120.300 -0.013 0.000 2.669 44 Y HA 0.805 5.354 4.550 -0.001 0.000 0.335 44 Y C -1.520 174.374 175.900 -0.010 0.000 1.116 44 Y CA -1.924 56.169 58.100 -0.011 0.000 1.081 44 Y CB 1.470 39.923 38.460 -0.011 0.000 1.297 44 Y HN 0.298 nan 8.280 nan 0.000 0.484 45 L N 2.890 124.145 121.223 0.053 0.000 2.482 45 L HA 0.595 4.935 4.340 -0.001 0.000 0.269 45 L C -1.912 174.976 176.870 0.031 0.000 0.967 45 L CA -0.631 54.182 54.840 -0.045 0.000 0.851 45 L CB 1.573 43.627 42.059 -0.008 0.000 1.242 45 L HN 0.737 nan 8.230 nan 0.000 0.404 46 I N 5.062 125.620 120.570 -0.020 0.000 2.382 46 I HA 0.508 4.677 4.170 -0.001 0.000 0.286 46 I C -0.167 175.949 176.117 -0.001 0.000 1.002 46 I CA 0.147 61.473 61.300 0.044 0.000 1.135 46 I CB 0.866 38.931 38.000 0.108 0.000 1.288 46 I HN 0.675 nan 8.210 nan 0.000 0.448 47 N N 5.967 124.669 118.700 0.003 0.000 2.699 47 N HA -0.204 4.535 4.740 -0.001 0.000 0.256 47 N C 1.002 176.499 175.510 -0.022 0.000 0.993 47 N CA 1.398 54.443 53.050 -0.009 0.000 0.759 47 N CB -1.206 37.278 38.487 -0.006 0.000 0.906 47 N HN 1.272 nan 8.380 nan 0.000 0.541 48 G N -1.005 107.778 108.800 -0.028 0.000 2.205 48 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.261 48 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.261 48 G C -0.181 174.690 174.900 -0.047 0.000 0.980 48 G CA 0.580 45.659 45.100 -0.035 0.000 0.632 48 G HN 0.700 nan 8.290 nan 0.000 0.533 49 E N 0.731 120.893 120.200 -0.063 0.000 2.156 49 E HA 0.660 5.010 4.350 -0.001 0.000 0.279 49 E C 0.468 176.976 176.600 -0.154 0.000 0.965 49 E CA -0.243 56.099 56.400 -0.095 0.000 0.789 49 E CB 1.020 30.666 29.700 -0.089 0.000 1.098 49 E HN 0.681 nan 8.360 nan 0.000 0.397 50 A N 5.485 128.220 122.820 -0.141 0.000 2.454 50 A HA 0.362 4.682 4.320 -0.001 0.000 0.260 50 A C -0.269 177.153 177.584 -0.269 0.000 1.106 50 A CA -0.047 51.880 52.037 -0.184 0.000 0.780 50 A CB 0.297 19.227 19.000 -0.117 0.000 1.044 50 A HN 0.723 nan 8.150 nan 0.000 0.498 51 R N 0.783 121.003 120.500 -0.466 0.000 2.774 51 R HA 0.792 5.132 4.340 -0.001 0.000 0.272 51 R C -0.878 175.126 176.300 -0.493 0.000 1.000 51 R CA -0.483 55.272 56.100 -0.575 0.000 0.906 51 R CB 2.542 32.321 30.300 -0.869 0.000 1.227 51 R HN 0.944 nan 8.270 nan 0.000 0.468 52 A N 0.544 123.287 122.820 -0.129 0.000 2.609 52 A HA 0.367 4.686 4.320 -0.001 0.000 0.291 52 A C -1.805 175.918 177.584 0.231 0.000 1.096 52 A CA -0.693 51.419 52.037 0.125 0.000 0.684 52 A CB 1.743 20.748 19.000 0.008 0.000 1.282 52 A HN 0.812 nan 8.150 nan 0.000 0.412 53 H N 1.576 120.734 119.070 0.147 0.000 2.641 53 H HA 0.538 5.094 4.556 -0.001 0.000 0.295 53 H C -0.336 175.004 175.328 0.020 0.000 1.070 53 H CA 0.728 56.820 56.048 0.073 0.000 1.257 53 H CB 0.674 30.451 29.762 0.025 0.000 1.393 53 H HN 0.879 nan 8.280 nan 0.000 0.464 54 T N 2.754 117.063 114.554 -0.409 0.000 2.948 54 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 54 T C -0.166 174.276 174.700 -0.431 0.000 1.019 54 T CA -1.023 60.901 62.100 -0.294 0.000 1.013 54 T CB 2.131 71.010 68.868 0.018 0.000 1.117 54 T HN 0.540 nan 8.240 nan 0.000 0.533 55 R N 0.344 120.700 120.500 -0.240 0.000 2.686 55 R HA 0.606 4.946 4.340 -0.001 0.000 0.286 55 R C -0.679 175.597 176.300 -0.040 0.000 0.969 55 R CA -0.536 55.416 56.100 -0.247 0.000 0.898 55 R CB 2.045 31.924 30.300 -0.703 0.000 1.183 55 R HN 0.838 nan 8.270 nan 0.000 0.456 56 T N 3.032 117.585 114.554 -0.001 0.000 2.780 56 T HA 0.377 4.727 4.350 -0.001 0.000 0.294 56 T C -0.638 174.143 174.700 0.136 0.000 0.949 56 T CA -0.461 61.602 62.100 -0.061 0.000 1.074 56 T CB 0.685 69.486 68.868 -0.111 0.000 0.910 56 T HN 0.162 nan 8.240 nan 0.000 0.501 57 L N 3.721 125.013 121.223 0.114 0.000 2.307 57 L HA 0.611 4.950 4.340 -0.001 0.000 0.284 57 L C -0.414 176.496 176.870 0.068 0.000 1.023 57 L CA -0.472 54.474 54.840 0.176 0.000 0.810 57 L CB 1.419 43.613 42.059 0.224 0.000 1.231 57 L HN 0.634 nan 8.230 nan 0.000 0.423 58 N N 3.462 122.189 118.700 0.044 0.000 2.442 58 N HA 0.643 5.382 4.740 -0.001 0.000 0.274 58 N C -1.374 174.152 175.510 0.027 0.000 1.002 58 N CA -0.626 52.429 53.050 0.008 0.000 0.910 58 N CB 1.448 39.927 38.487 -0.013 0.000 1.244 58 N HN 0.444 nan 8.380 nan 0.000 0.492 59 V N 1.000 120.929 119.914 0.025 0.000 2.667 59 V HA 0.782 4.902 4.120 -0.001 0.000 0.308 59 V C -0.597 175.534 176.094 0.061 0.000 1.048 59 V CA -0.755 61.602 62.300 0.095 0.000 0.928 59 V CB 1.546 33.286 31.823 -0.138 0.000 1.004 59 V HN 0.764 nan 8.190 nan 0.000 0.444 60 K N 2.013 122.548 120.400 0.224 0.000 2.572 60 K HA 0.426 4.745 4.320 -0.001 0.000 0.263 60 K C -1.424 175.314 176.600 0.230 0.000 0.932 60 K CA -0.786 55.581 56.287 0.133 0.000 0.838 60 K CB 2.277 34.818 32.500 0.068 0.000 1.366 60 K HN 0.565 nan 8.250 nan 0.000 0.425 61 Q N 2.166 122.037 119.800 0.119 0.000 2.381 61 Q HA 0.218 4.558 4.340 -0.001 0.000 0.243 61 Q C -1.448 174.542 176.000 -0.018 0.000 1.154 61 Q CA 0.704 56.529 55.803 0.037 0.000 0.899 61 Q CB -0.101 28.655 28.738 0.031 0.000 1.396 61 Q HN 0.657 nan 8.270 nan 0.000 0.485 62 N N 2.391 121.037 118.700 -0.091 0.000 2.812 62 N HA 0.092 4.832 4.740 -0.001 0.000 0.262 62 N C -0.624 174.912 175.510 0.042 0.000 1.241 62 N CA -0.201 52.852 53.050 0.004 0.000 0.854 62 N CB 0.349 38.882 38.487 0.077 0.000 1.506 62 N HN 0.395 nan 8.380 nan 0.000 0.576 63 Y N 1.172 121.572 120.300 0.167 0.000 2.315 63 Y HA -0.150 4.400 4.550 -0.001 0.000 0.288 63 Y C 1.594 177.697 175.900 0.338 0.000 1.154 63 Y CA 1.051 59.243 58.100 0.154 0.000 1.229 63 Y CB 0.197 38.673 38.460 0.028 0.000 0.980 63 Y HN 0.616 nan 8.280 nan 0.000 0.540 64 E N -0.223 120.173 120.200 0.328 0.000 2.250 64 E HA -0.017 4.332 4.350 -0.001 0.000 0.192 64 E C 0.198 176.827 176.600 0.049 0.000 0.986 64 E CA 0.584 57.097 56.400 0.189 0.000 0.849 64 E CB 0.425 30.181 29.700 0.093 0.000 0.797 64 E HN 0.337 nan 8.360 nan 0.000 0.482 65 E N -0.630 119.589 120.200 0.032 0.000 2.640 65 E HA 0.081 4.430 4.350 -0.001 0.000 0.360 65 E C -0.779 175.744 176.600 -0.127 0.000 1.014 65 E CA -0.306 55.927 56.400 -0.279 0.000 0.757 65 E CB -0.132 29.372 29.700 -0.327 0.000 1.565 65 E HN 0.233 nan 8.360 nan 0.000 0.381 66 W N 4.846 126.067 121.300 -0.131 0.000 2.863 66 W HA 0.250 4.910 4.660 -0.001 0.000 0.258 66 W C 0.148 176.788 176.519 0.201 0.000 1.298 66 W CA -0.302 57.054 57.345 0.017 0.000 1.451 66 W CB 0.011 29.371 29.460 -0.167 0.000 1.107 66 W HN 0.191 nan 8.180 nan 0.000 0.641 67 F N 1.053 120.797 119.950 -0.343 0.000 2.664 67 F HA 0.845 5.372 4.527 -0.001 0.000 0.317 67 F C -0.466 175.042 175.800 -0.486 0.000 1.108 67 F CA -1.853 55.949 58.000 -0.331 0.000 0.957 67 F CB 1.234 39.990 39.000 -0.407 0.000 1.365 67 F HN -0.124 nan 8.300 nan 0.000 0.475 68 S N 0.501 115.913 115.700 -0.480 0.000 2.543 68 S HA 0.714 5.184 4.470 -0.001 0.000 0.274 68 S C -1.976 172.406 174.600 -0.363 0.000 1.149 68 S CA -0.757 57.122 58.200 -0.536 0.000 0.866 68 S CB 1.189 64.201 63.200 -0.313 0.000 1.111 68 S HN 0.603 nan 8.310 nan 0.000 0.457 69 F N 1.379 121.312 119.950 -0.029 0.000 2.420 69 F HA 0.665 5.192 4.527 -0.000 0.000 0.342 69 F C 0.773 176.566 175.800 -0.011 0.000 1.113 69 F CA -1.251 56.754 58.000 0.008 0.000 1.059 69 F CB 1.871 40.898 39.000 0.044 0.000 1.128 69 F HN 0.494 nan 8.300 nan 0.000 0.475 70 V N 2.074 122.107 119.914 0.197 0.000 3.253 70 V HA 0.576 4.696 4.120 -0.001 0.000 0.320 70 V C 0.388 176.524 176.094 0.071 0.000 1.442 70 V CA 0.455 62.809 62.300 0.090 0.000 1.097 70 V CB 0.268 32.122 31.823 0.052 0.000 1.008 70 V HN 0.944 nan 8.190 nan 0.000 0.463 71 G N 0.773 109.624 108.800 0.084 0.000 2.338 71 G HA2 0.548 4.508 3.960 -0.001 0.000 0.295 71 G HA3 0.548 4.508 3.960 -0.001 0.000 0.295 71 G C -1.573 173.342 174.900 0.027 0.000 1.461 71 G CA -0.123 45.007 45.100 0.051 0.000 0.817 71 G HN 0.287 nan 8.290 nan 0.000 0.556 72 E N -0.600 119.610 120.200 0.016 0.000 2.354 72 E HA 0.659 5.009 4.350 -0.001 0.000 0.283 72 E C -1.439 175.157 176.600 -0.006 0.000 0.938 72 E CA -0.912 55.463 56.400 -0.043 0.000 0.777 72 E CB 2.117 31.820 29.700 0.006 0.000 1.222 72 E HN 0.439 nan 8.360 nan 0.000 0.423 73 Q N 1.258 121.025 119.800 -0.055 0.000 2.522 73 Q HA 0.392 4.731 4.340 -0.001 0.000 0.285 73 Q C -1.883 174.127 176.000 0.017 0.000 0.982 73 Q CA -0.855 54.962 55.803 0.023 0.000 0.805 73 Q CB 1.640 30.401 28.738 0.038 0.000 1.457 73 Q HN 0.587 nan 8.270 nan 0.000 0.394 74 D N 1.553 122.009 120.400 0.092 0.000 2.217 74 D HA 0.637 5.276 4.640 -0.001 0.000 0.243 74 D C -1.171 175.175 176.300 0.076 0.000 1.054 74 D CA -0.347 53.737 54.000 0.140 0.000 0.838 74 D CB 0.976 41.895 40.800 0.198 0.000 1.162 74 D HN 0.452 nan 8.370 nan 0.000 0.472 75 L N 0.939 122.187 121.223 0.041 0.000 2.801 75 L HA 0.677 5.017 4.340 -0.001 0.000 0.264 75 L C -2.980 173.846 176.870 -0.073 0.000 1.086 75 L CA -1.850 52.978 54.840 -0.020 0.000 0.920 75 L CB 0.895 42.919 42.059 -0.058 0.000 1.529 75 L HN 0.061 nan 8.230 nan 0.000 0.399 76 P HA 0.214 nan 4.420 nan 0.000 0.287 76 P C 0.593 177.822 177.300 -0.118 0.000 1.294 76 P CA -0.254 62.778 63.100 -0.114 0.000 0.776 76 P CB 1.421 33.069 31.700 -0.088 0.000 0.889 77 L N 4.284 125.429 121.223 -0.129 0.000 2.137 77 L HA -0.230 4.110 4.340 -0.001 0.000 0.213 77 L C 2.513 179.322 176.870 -0.102 0.000 1.085 77 L CA 2.182 56.952 54.840 -0.116 0.000 0.760 77 L CB -1.717 40.276 42.059 -0.111 0.000 0.893 77 L HN 0.451 nan 8.230 nan 0.000 0.434 78 A N -1.593 121.172 122.820 -0.091 0.000 2.259 78 A HA -0.160 4.160 4.320 -0.001 0.000 0.212 78 A C 1.797 179.335 177.584 -0.077 0.000 1.178 78 A CA 1.416 53.409 52.037 -0.074 0.000 0.734 78 A CB -0.490 18.472 19.000 -0.063 0.000 0.774 78 A HN 0.391 nan 8.150 nan 0.000 0.481 79 D N -0.428 119.914 120.400 -0.097 0.000 2.249 79 D HA 0.113 4.753 4.640 -0.001 0.000 0.205 79 D C 0.601 176.831 176.300 -0.117 0.000 0.962 79 D CA 0.355 54.294 54.000 -0.102 0.000 0.860 79 D CB -0.060 40.671 40.800 -0.115 0.000 0.955 79 D HN 0.430 nan 8.370 nan 0.000 0.505 80 L N 1.442 122.586 121.223 -0.131 0.000 2.397 80 L HA 0.139 4.479 4.340 -0.001 0.000 0.271 80 L C 1.194 178.017 176.870 -0.078 0.000 1.148 80 L CA -0.330 54.438 54.840 -0.120 0.000 0.825 80 L CB 0.929 42.909 42.059 -0.132 0.000 1.117 80 L HN -0.129 nan 8.230 nan 0.000 0.456 81 D N 1.142 121.500 120.400 -0.070 0.000 2.183 81 D HA 0.011 4.651 4.640 -0.001 0.000 0.205 81 D C 0.302 176.573 176.300 -0.048 0.000 0.962 81 D CA 1.066 55.027 54.000 -0.065 0.000 0.849 81 D CB 0.795 41.544 40.800 -0.085 0.000 0.978 81 D HN 0.238 nan 8.370 nan 0.000 0.488 82 V N 0.703 120.595 119.914 -0.036 0.000 2.808 82 V HA 0.439 4.558 4.120 -0.001 0.000 0.308 82 V C -1.839 174.260 176.094 0.009 0.000 1.099 82 V CA -0.771 61.523 62.300 -0.010 0.000 0.920 82 V CB 2.377 34.202 31.823 0.003 0.000 1.014 82 V HN -0.108 nan 8.190 nan 0.000 0.425 83 I N 6.818 127.392 120.570 0.006 0.000 2.447 83 I HA 0.451 4.620 4.170 -0.001 0.000 0.287 83 I C -0.649 175.477 176.117 0.014 0.000 1.023 83 I CA -0.474 60.831 61.300 0.008 0.000 1.083 83 I CB 1.912 39.901 38.000 -0.018 0.000 1.245 83 I HN 0.419 nan 8.210 nan 0.000 0.434 84 L N 6.510 127.749 121.223 0.027 0.000 2.260 84 L HA 0.405 4.745 4.340 -0.001 0.000 0.289 84 L C -0.033 176.853 176.870 0.026 0.000 1.057 84 L CA -0.466 54.394 54.840 0.032 0.000 0.811 84 L CB 1.052 43.131 42.059 0.034 0.000 1.184 84 L HN 0.562 nan 8.230 nan 0.000 0.429 85 M N 5.053 124.671 119.600 0.029 0.000 2.261 85 M HA 0.209 4.688 4.480 -0.001 0.000 0.349 85 M C -0.049 176.296 176.300 0.074 0.000 1.305 85 M CA 0.280 55.586 55.300 0.009 0.000 1.240 85 M CB -0.192 32.393 32.600 -0.024 0.000 1.394 85 M HN 0.335 nan 8.290 nan 0.000 0.438 86 R N 2.868 123.413 120.500 0.075 0.000 2.767 86 R HA 0.206 4.545 4.340 -0.001 0.000 0.377 86 R C -0.390 175.994 176.300 0.141 0.000 1.151 86 R CA -0.520 55.653 56.100 0.121 0.000 1.046 86 R CB -0.087 30.277 30.300 0.107 0.000 1.404 86 R HN 0.416 nan 8.270 nan 0.000 0.580 87 K N 1.943 122.445 120.400 0.170 0.000 2.379 87 K HA 0.039 4.358 4.320 -0.001 0.000 0.284 87 K C -0.295 176.485 176.600 0.300 0.000 1.044 87 K CA 0.135 56.555 56.287 0.222 0.000 0.974 87 K CB 0.334 32.959 32.500 0.209 0.000 0.962 87 K HN -0.014 nan 8.250 nan 0.000 0.474 88 D N 5.255 125.774 120.400 0.198 0.000 2.339 88 D HA 0.173 4.812 4.640 -0.001 0.000 0.245 88 D C -2.054 174.327 176.300 0.135 0.000 1.115 88 D CA -1.283 52.803 54.000 0.143 0.000 0.917 88 D CB 0.743 41.601 40.800 0.098 0.000 1.192 88 D HN 0.425 nan 8.370 nan 0.000 0.428 89 P HA 0.104 nan 4.420 nan 0.000 0.274 89 P C -2.272 175.047 177.300 0.030 0.000 1.264 89 P CA -0.665 62.428 63.100 -0.011 0.000 0.795 89 P CB -0.294 31.378 31.700 -0.047 0.000 1.064 90 P HA 0.144 nan 4.420 nan 0.000 0.274 90 P C -0.926 176.361 177.300 -0.023 0.000 1.246 90 P CA -0.109 62.990 63.100 -0.002 0.000 0.795 90 P CB 0.338 32.045 31.700 0.012 0.000 1.006 91 F N 1.841 121.648 119.950 -0.238 0.000 2.404 91 F HA 0.192 4.718 4.527 -0.001 0.000 0.359 91 F C 0.337 176.054 175.800 -0.138 0.000 1.134 91 F CA 0.301 58.111 58.000 -0.315 0.000 1.160 91 F CB -0.129 38.636 39.000 -0.392 0.000 1.186 91 F HN 0.150 nan 8.300 nan 0.000 0.526 92 D N 1.812 122.044 120.400 -0.281 0.000 2.592 92 D HA 0.187 4.826 4.640 -0.001 0.000 0.259 92 D C 1.246 177.281 176.300 -0.441 0.000 1.144 92 D CA 0.067 53.925 54.000 -0.236 0.000 1.080 92 D CB 1.654 42.381 40.800 -0.121 0.000 1.225 92 D HN 0.444 nan 8.370 nan 0.000 0.619 93 T N -1.834 112.504 114.554 -0.359 0.000 2.857 93 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 93 T C 1.276 175.496 174.700 -0.801 0.000 1.048 93 T CA 0.752 62.474 62.100 -0.630 0.000 1.139 93 T CB 0.026 68.633 68.868 -0.434 0.000 0.874 93 T HN 0.214 nan 8.240 nan 0.000 0.455 94 E N 0.717 120.738 120.200 -0.299 0.000 2.085 94 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 94 E C 1.735 178.267 176.600 -0.113 0.000 0.994 94 E CA 0.927 57.290 56.400 -0.061 0.000 0.801 94 E CB -0.553 29.165 29.700 0.029 0.000 0.743 94 E HN 0.602 nan 8.360 nan 0.000 0.453 95 F N 0.772 120.507 119.950 -0.359 0.000 2.128 95 F HA -0.114 4.413 4.527 -0.000 0.000 0.295 95 F C 2.226 177.719 175.800 -0.510 0.000 1.100 95 F CA 0.762 58.543 58.000 -0.366 0.000 1.260 95 F CB -0.172 38.589 39.000 -0.398 0.000 1.009 95 F HN -0.105 nan 8.300 nan 0.000 0.476 96 I N -0.632 119.587 120.570 -0.584 0.000 2.208 96 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 96 I C 1.971 177.654 176.117 -0.723 0.000 1.097 96 I CA 1.516 62.406 61.300 -0.683 0.000 1.363 96 I CB -0.755 36.804 38.000 -0.734 0.000 1.051 96 I HN 0.111 nan 8.210 nan 0.000 0.413 97 Y N 0.050 120.141 120.300 -0.349 0.000 2.373 97 Y HA -0.022 4.528 4.550 -0.000 0.000 0.293 97 Y C 2.433 178.240 175.900 -0.154 0.000 1.129 97 Y CA 0.544 58.537 58.100 -0.178 0.000 1.226 97 Y CB -1.234 37.236 38.460 0.016 0.000 1.000 97 Y HN 0.113 nan 8.280 nan 0.000 0.549 98 A N -0.226 122.541 122.820 -0.088 0.000 1.968 98 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 98 A C 2.353 179.845 177.584 -0.153 0.000 1.169 98 A CA 1.921 53.886 52.037 -0.120 0.000 0.638 98 A CB -1.185 17.673 19.000 -0.237 0.000 0.812 98 A HN 0.471 nan 8.150 nan 0.000 0.446 99 T N -3.410 111.001 114.554 -0.239 0.000 2.962 99 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 99 T C 1.602 176.275 174.700 -0.046 0.000 1.088 99 T CA 1.410 63.411 62.100 -0.165 0.000 1.127 99 T CB -0.556 68.237 68.868 -0.124 0.000 0.883 99 T HN 0.424 nan 8.240 nan 0.000 0.493 100 Y N 1.175 121.489 120.300 0.023 0.000 2.286 100 Y HA 0.326 4.876 4.550 -0.000 0.000 0.293 100 Y C 2.302 178.202 175.900 -0.000 0.000 1.124 100 Y CA -0.621 57.496 58.100 0.029 0.000 1.178 100 Y CB -0.566 37.932 38.460 0.063 0.000 1.010 100 Y HN 0.269 nan 8.280 nan 0.000 0.536 101 I N -0.642 120.003 120.570 0.126 0.000 2.163 101 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 101 I C 2.088 178.203 176.117 -0.003 0.000 1.081 101 I CA 1.211 62.535 61.300 0.040 0.000 1.353 101 I CB -0.647 37.357 38.000 0.006 0.000 1.054 101 I HN 0.121 nan 8.210 nan 0.000 0.407 102 L N 0.598 121.808 121.223 -0.022 0.000 2.127 102 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 102 L C 2.569 179.431 176.870 -0.013 0.000 1.089 102 L CA 1.480 56.297 54.840 -0.037 0.000 0.757 102 L CB -0.577 41.444 42.059 -0.063 0.000 0.899 102 L HN 0.349 nan 8.230 nan 0.000 0.434 103 E N -0.070 120.141 120.200 0.018 0.000 2.274 103 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 103 E C 2.209 178.821 176.600 0.021 0.000 0.996 103 E CA 0.442 56.862 56.400 0.034 0.000 0.840 103 E CB 0.256 30.006 29.700 0.084 0.000 0.772 103 E HN 0.320 nan 8.360 nan 0.000 0.491 104 R N 0.090 120.597 120.500 0.011 0.000 2.115 104 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 104 R C 2.153 178.438 176.300 -0.026 0.000 1.100 104 R CA 1.048 57.142 56.100 -0.009 0.000 0.980 104 R CB -0.830 29.456 30.300 -0.023 0.000 0.875 104 R HN 0.192 nan 8.270 nan 0.000 0.445 105 A N 1.463 124.262 122.820 -0.035 0.000 1.930 105 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 105 A C 2.155 179.719 177.584 -0.034 0.000 1.175 105 A CA 1.346 53.356 52.037 -0.045 0.000 0.627 105 A CB -0.351 18.616 19.000 -0.055 0.000 0.815 105 A HN 0.394 nan 8.150 nan 0.000 0.443 106 E N -0.031 120.156 120.200 -0.023 0.000 2.077 106 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 106 E C 1.809 178.401 176.600 -0.014 0.000 0.989 106 E CA 1.361 57.752 56.400 -0.016 0.000 0.800 106 E CB -0.137 29.559 29.700 -0.007 0.000 0.746 106 E HN 0.736 nan 8.360 nan 0.000 0.452 107 E N -0.070 120.123 120.200 -0.011 0.000 2.265 107 E HA -0.118 4.232 4.350 -0.001 0.000 0.196 107 E C 1.097 177.687 176.600 -0.017 0.000 0.996 107 E CA 0.589 56.983 56.400 -0.011 0.000 0.832 107 E CB 0.204 29.900 29.700 -0.008 0.000 0.756 107 E HN -0.055 nan 8.360 nan 0.000 0.491 108 K N -0.374 120.012 120.400 -0.024 0.000 2.577 108 K HA 0.130 4.450 4.320 -0.001 0.000 0.210 108 K C 0.664 177.246 176.600 -0.029 0.000 1.048 108 K CA 0.467 56.738 56.287 -0.028 0.000 1.188 108 K CB 0.822 33.301 32.500 -0.035 0.000 0.910 108 K HN 0.266 nan 8.250 nan 0.000 0.483 109 G N 0.327 109.112 108.800 -0.025 0.000 2.284 109 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.230 109 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.230 109 G C 0.424 175.307 174.900 -0.028 0.000 1.021 109 G CA 0.212 45.297 45.100 -0.026 0.000 0.619 109 G HN 0.327 nan 8.290 nan 0.000 0.510 110 T N 1.743 116.277 114.554 -0.033 0.000 2.932 110 T HA 0.429 4.779 4.350 -0.001 0.000 0.312 110 T C 0.247 174.933 174.700 -0.022 0.000 1.071 110 T CA 0.401 62.481 62.100 -0.033 0.000 1.128 110 T CB 1.983 70.827 68.868 -0.041 0.000 0.984 110 T HN 0.775 nan 8.240 nan 0.000 0.549 111 L N 4.500 125.712 121.223 -0.019 0.000 2.276 111 L HA 0.434 4.774 4.340 -0.001 0.000 0.286 111 L C -0.828 176.040 176.870 -0.004 0.000 1.061 111 L CA -0.365 54.470 54.840 -0.008 0.000 0.807 111 L CB 0.268 42.324 42.059 -0.004 0.000 1.177 111 L HN 0.461 nan 8.230 nan 0.000 0.429 112 I N 6.735 127.306 120.570 0.001 0.000 2.330 112 I HA 0.230 4.400 4.170 -0.001 0.000 0.289 112 I C -0.243 175.885 176.117 0.018 0.000 1.001 112 I CA -0.633 60.669 61.300 0.004 0.000 1.193 112 I CB 1.320 39.317 38.000 -0.004 0.000 1.345 112 I HN 0.225 nan 8.210 nan 0.000 0.461 113 V N 6.986 126.916 119.914 0.027 0.000 2.322 113 V HA 0.170 4.289 4.120 -0.001 0.000 0.258 113 V C 0.354 176.486 176.094 0.063 0.000 1.074 113 V CA -0.489 61.839 62.300 0.048 0.000 0.909 113 V CB -0.131 31.720 31.823 0.045 0.000 1.090 113 V HN 0.598 nan 8.190 nan 0.000 0.486 114 N N 4.396 123.133 118.700 0.063 0.000 2.470 114 N HA 0.136 4.875 4.740 -0.001 0.000 0.268 114 N C 0.101 175.626 175.510 0.025 0.000 1.136 114 N CA -0.188 52.890 53.050 0.047 0.000 0.961 114 N CB 1.036 39.552 38.487 0.048 0.000 1.067 114 N HN 0.667 nan 8.380 nan 0.000 0.468 115 K N 3.768 124.171 120.400 0.006 0.000 2.448 115 K HA 0.076 4.396 4.320 -0.001 0.000 0.278 115 K C -1.782 174.819 176.600 0.001 0.000 1.009 115 K CA -0.763 55.524 56.287 -0.000 0.000 0.995 115 K CB 0.768 33.264 32.500 -0.007 0.000 0.917 115 K HN 0.183 nan 8.250 nan 0.000 0.481 116 P HA -0.234 nan 4.420 nan 0.000 0.214 116 P C 1.095 178.414 177.300 0.031 0.000 1.163 116 P CA 1.259 64.374 63.100 0.026 0.000 0.883 116 P CB 0.063 31.776 31.700 0.022 0.000 0.788 117 Q N -0.244 119.571 119.800 0.024 0.000 2.061 117 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 117 Q C 2.105 178.081 176.000 -0.040 0.000 0.984 117 Q CA 2.329 58.143 55.803 0.019 0.000 0.846 117 Q CB -0.608 28.139 28.738 0.016 0.000 0.902 117 Q HN 0.075 nan 8.270 nan 0.000 0.421 118 S N 0.606 116.263 115.700 -0.071 0.000 2.402 118 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 118 S C 1.789 176.265 174.600 -0.207 0.000 1.030 118 S CA 1.114 59.220 58.200 -0.156 0.000 1.003 118 S CB -0.205 62.912 63.200 -0.138 0.000 0.813 118 S HN 0.382 nan 8.310 nan 0.000 0.477 119 L N 0.585 121.743 121.223 -0.109 0.000 2.156 119 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 119 L C 2.611 179.360 176.870 -0.202 0.000 1.095 119 L CA 0.958 55.718 54.840 -0.132 0.000 0.770 119 L CB -0.370 41.767 42.059 0.131 0.000 0.914 119 L HN 0.256 nan 8.230 nan 0.000 0.439 120 R N -0.167 120.320 120.500 -0.022 0.000 2.073 120 R HA -0.106 4.234 4.340 -0.001 0.000 0.229 120 R C 1.756 178.000 176.300 -0.093 0.000 1.120 120 R CA 1.230 57.370 56.100 0.067 0.000 0.967 120 R CB -0.279 30.095 30.300 0.123 0.000 0.862 120 R HN 0.244 nan 8.270 nan 0.000 0.436 121 D N 0.247 120.540 120.400 -0.178 0.000 2.144 121 D HA -0.071 4.568 4.640 -0.001 0.000 0.200 121 D C 0.214 176.227 176.300 -0.478 0.000 0.978 121 D CA 0.866 54.701 54.000 -0.275 0.000 0.833 121 D CB 0.072 40.692 40.800 -0.299 0.000 0.961 121 D HN 0.165 nan 8.370 nan 0.000 0.470 122 C N 2.240 121.172 119.300 -0.612 0.000 2.203 122 C HA 0.243 4.703 4.460 -0.001 0.000 0.413 122 C C 0.497 175.201 174.990 -0.475 0.000 1.054 122 C CA -1.718 56.807 59.018 -0.821 0.000 1.496 122 C CB -1.744 25.293 27.740 -1.171 0.000 1.573 122 C HN 0.221 nan 8.230 nan 0.000 0.498 123 N N 1.375 119.911 118.700 -0.273 0.000 2.407 123 N HA -0.061 4.679 4.740 -0.001 0.000 0.250 123 N C 1.024 176.467 175.510 -0.112 0.000 1.236 123 N CA 0.361 53.281 53.050 -0.218 0.000 0.879 123 N CB 0.782 39.222 38.487 -0.079 0.000 1.088 123 N HN 0.580 nan 8.380 nan 0.000 0.450 124 E N 2.061 122.168 120.200 -0.156 0.000 2.077 124 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 124 E C 1.131 177.732 176.600 0.002 0.000 0.989 124 E CA 1.579 57.925 56.400 -0.090 0.000 0.800 124 E CB 0.250 29.870 29.700 -0.134 0.000 0.746 124 E HN 0.495 nan 8.360 nan 0.000 0.452 125 K N -0.483 119.923 120.400 0.009 0.000 2.078 125 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 125 K C 1.758 178.413 176.600 0.092 0.000 1.043 125 K CA 0.483 56.793 56.287 0.039 0.000 0.960 125 K CB -0.403 32.111 32.500 0.024 0.000 0.761 125 K HN 0.122 nan 8.250 nan 0.000 0.448 126 L N 0.596 121.887 121.223 0.114 0.000 2.478 126 L HA 0.041 4.381 4.340 -0.001 0.000 0.223 126 L C 1.876 178.992 176.870 0.410 0.000 1.140 126 L CA 0.733 55.692 54.840 0.198 0.000 0.842 126 L CB -0.923 41.233 42.059 0.162 0.000 0.953 126 L HN 0.006 nan 8.230 nan 0.000 0.452 127 F N 1.254 121.289 119.950 0.143 0.000 2.234 127 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 127 F C 2.554 178.592 175.800 0.397 0.000 1.087 127 F CA 1.535 59.646 58.000 0.186 0.000 1.340 127 F CB -0.694 38.312 39.000 0.010 0.000 1.031 127 F HN 0.295 nan 8.300 nan 0.000 0.500 128 T N -1.809 112.909 114.554 0.272 0.000 3.052 128 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 128 T C 1.930 176.705 174.700 0.125 0.000 1.147 128 T CA 0.792 63.000 62.100 0.180 0.000 1.089 128 T CB -0.852 68.088 68.868 0.119 0.000 0.875 128 T HN 0.228 nan 8.240 nan 0.000 0.541 129 A N 0.204 123.112 122.820 0.146 0.000 2.167 129 A HA 0.169 4.489 4.320 -0.001 0.000 0.214 129 A C 1.923 179.329 177.584 -0.297 0.000 1.151 129 A CA 0.161 52.141 52.037 -0.095 0.000 0.735 129 A CB -0.798 18.070 19.000 -0.220 0.000 0.802 129 A HN 0.786 nan 8.150 nan 0.000 0.467 130 W N -2.049 119.023 121.300 -0.381 0.000 3.278 130 W HA 0.294 4.953 4.660 -0.001 0.000 0.308 130 W C -0.529 175.354 176.519 -1.061 0.000 1.253 130 W CA -0.069 56.862 57.345 -0.690 0.000 1.759 130 W CB 0.138 29.040 29.460 -0.930 0.000 1.093 130 W HN 0.331 nan 8.180 nan 0.000 0.648 131 F N -0.546 119.364 119.950 -0.066 0.000 2.749 131 F HA 0.191 4.717 4.527 -0.001 0.000 0.380 131 F C 1.578 177.343 175.800 -0.059 0.000 1.365 131 F CA -0.310 57.645 58.000 -0.075 0.000 1.186 131 F CB -0.224 38.713 39.000 -0.106 0.000 1.080 131 F HN -0.385 nan 8.300 nan 0.000 0.513 132 S N 0.842 116.544 115.700 0.003 0.000 2.390 132 S HA -0.279 4.190 4.470 -0.001 0.000 0.234 132 S C 1.947 176.562 174.600 0.024 0.000 1.063 132 S CA 2.451 60.644 58.200 -0.011 0.000 1.108 132 S CB -0.161 63.000 63.200 -0.066 0.000 0.975 132 S HN 0.625 nan 8.310 nan 0.000 0.442 133 D N 0.601 121.022 120.400 0.036 0.000 2.312 133 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 133 D C 1.466 177.794 176.300 0.047 0.000 0.964 133 D CA 0.730 54.752 54.000 0.037 0.000 0.877 133 D CB -0.255 40.566 40.800 0.034 0.000 0.924 133 D HN 0.443 nan 8.370 nan 0.000 0.515 134 L N 0.670 121.934 121.223 0.069 0.000 2.607 134 L HA 0.155 4.494 4.340 -0.001 0.000 0.228 134 L C 1.291 178.177 176.870 0.028 0.000 1.123 134 L CA 0.043 54.908 54.840 0.042 0.000 0.890 134 L CB 0.020 42.097 42.059 0.029 0.000 1.103 134 L HN -0.006 nan 8.230 nan 0.000 0.468 135 T N -3.049 111.529 114.554 0.039 0.000 2.938 135 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 135 T C -2.653 172.063 174.700 0.026 0.000 1.028 135 T CA -2.035 60.082 62.100 0.029 0.000 1.005 135 T CB 2.065 70.958 68.868 0.042 0.000 1.157 135 T HN -0.237 nan 8.240 nan 0.000 0.550 136 P HA 0.257 nan 4.420 nan 0.000 0.274 136 P C -0.402 176.931 177.300 0.055 0.000 1.256 136 P CA -0.459 62.660 63.100 0.031 0.000 0.795 136 P CB 0.293 32.008 31.700 0.025 0.000 1.038 137 E N 0.321 120.562 120.200 0.068 0.000 2.614 137 E HA 0.068 4.417 4.350 -0.001 0.000 0.245 137 E C -0.286 176.448 176.600 0.222 0.000 1.039 137 E CA 0.987 57.467 56.400 0.134 0.000 0.948 137 E CB -0.499 29.204 29.700 0.005 0.000 0.937 137 E HN 0.274 nan 8.360 nan 0.000 0.498 138 T N 3.920 118.554 114.554 0.134 0.000 2.812 138 T HA 0.420 4.769 4.350 -0.001 0.000 0.282 138 T C -0.617 173.994 174.700 -0.148 0.000 0.990 138 T CA -0.625 61.470 62.100 -0.008 0.000 0.960 138 T CB 0.923 69.781 68.868 -0.018 0.000 0.948 138 T HN 0.208 nan 8.240 nan 0.000 0.438 139 L N 4.834 125.788 121.223 -0.448 0.000 2.341 139 L HA 0.780 5.120 4.340 -0.001 0.000 0.278 139 L C -1.224 175.484 176.870 -0.269 0.000 1.005 139 L CA -0.593 53.991 54.840 -0.428 0.000 0.818 139 L CB 1.640 43.194 42.059 -0.843 0.000 1.259 139 L HN 0.427 nan 8.230 nan 0.000 0.418 140 V N 4.843 124.670 119.914 -0.145 0.000 2.304 140 V HA 0.692 4.811 4.120 -0.001 0.000 0.278 140 V C 0.017 176.125 176.094 0.024 0.000 1.018 140 V CA -0.136 62.123 62.300 -0.068 0.000 0.814 140 V CB 0.913 32.687 31.823 -0.081 0.000 1.021 140 V HN 0.949 nan 8.190 nan 0.000 0.440 141 T N 3.588 118.185 114.554 0.073 0.000 2.754 141 T HA 0.499 4.849 4.350 -0.001 0.000 0.296 141 T C 0.368 175.120 174.700 0.086 0.000 1.205 141 T CA -0.446 61.731 62.100 0.129 0.000 1.009 141 T CB 2.177 71.059 68.868 0.024 0.000 1.368 141 T HN 0.523 nan 8.240 nan 0.000 0.509 142 R N 0.043 120.537 120.500 -0.009 0.000 2.373 142 R HA 0.319 4.658 4.340 -0.001 0.000 0.221 142 R C -0.255 176.001 176.300 -0.074 0.000 0.893 142 R CA -0.242 55.786 56.100 -0.119 0.000 1.049 142 R CB 0.353 30.502 30.300 -0.253 0.000 1.119 142 R HN 0.411 nan 8.270 nan 0.000 0.535 143 N N 1.844 120.523 118.700 -0.035 0.000 2.408 143 N HA 0.014 4.754 4.740 -0.001 0.000 0.257 143 N C 0.357 175.861 175.510 -0.009 0.000 1.064 143 N CA 0.132 53.171 53.050 -0.018 0.000 0.952 143 N CB 1.641 40.130 38.487 0.003 0.000 1.093 143 N HN 0.033 nan 8.380 nan 0.000 0.490 144 K N 2.389 122.780 120.400 -0.014 0.000 2.074 144 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 144 K C 1.537 178.158 176.600 0.034 0.000 1.048 144 K CA 1.500 57.784 56.287 -0.006 0.000 0.926 144 K CB 0.042 32.536 32.500 -0.010 0.000 0.713 144 K HN 0.590 nan 8.250 nan 0.000 0.444 145 A N 0.763 123.606 122.820 0.038 0.000 1.978 145 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 145 A C 1.936 179.569 177.584 0.082 0.000 1.170 145 A CA 1.548 53.621 52.037 0.059 0.000 0.636 145 A CB -0.374 18.654 19.000 0.046 0.000 0.810 145 A HN 0.482 nan 8.150 nan 0.000 0.448 146 Q N -0.739 119.104 119.800 0.071 0.000 2.137 146 Q HA 0.072 4.412 4.340 -0.001 0.000 0.198 146 Q C 2.018 178.104 176.000 0.143 0.000 0.960 146 Q CA 0.948 56.808 55.803 0.096 0.000 0.847 146 Q CB -0.190 28.583 28.738 0.057 0.000 0.915 146 Q HN 0.694 nan 8.270 nan 0.000 0.448 147 L N 0.550 121.834 121.223 0.103 0.000 2.017 147 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 147 L C 2.535 179.574 176.870 0.281 0.000 1.073 147 L CA 1.055 55.974 54.840 0.132 0.000 0.745 147 L CB -0.498 41.576 42.059 0.026 0.000 0.894 147 L HN 0.106 nan 8.230 nan 0.000 0.432 148 K N 0.483 121.021 120.400 0.230 0.000 2.009 148 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 148 K C 2.174 178.977 176.600 0.338 0.000 1.049 148 K CA 1.758 58.245 56.287 0.333 0.000 0.929 148 K CB -0.248 32.386 32.500 0.225 0.000 0.714 148 K HN 0.298 nan 8.250 nan 0.000 0.440 149 A N 0.636 123.600 122.820 0.240 0.000 1.908 149 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 149 A C 2.064 179.802 177.584 0.256 0.000 1.181 149 A CA 1.451 53.604 52.037 0.192 0.000 0.627 149 A CB -0.812 18.279 19.000 0.152 0.000 0.818 149 A HN 0.422 nan 8.150 nan 0.000 0.445 150 F N -1.092 118.973 119.950 0.192 0.000 2.126 150 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 150 F C 1.985 178.012 175.800 0.378 0.000 1.096 150 F CA 2.076 60.236 58.000 0.267 0.000 1.255 150 F CB -0.356 38.759 39.000 0.193 0.000 0.997 150 F HN 0.505 nan 8.300 nan 0.000 0.479 151 W N 1.769 123.219 121.300 0.250 0.000 2.355 151 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 151 W C 2.272 178.828 176.519 0.062 0.000 1.206 151 W CA 2.185 59.619 57.345 0.149 0.000 1.284 151 W CB -0.731 28.814 29.460 0.141 0.000 1.145 151 W HN 0.134 nan 8.180 nan 0.000 0.502 152 E N -0.118 120.046 120.200 -0.061 0.000 2.077 152 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 152 E C 2.067 178.524 176.600 -0.238 0.000 0.989 152 E CA 1.673 57.908 56.400 -0.274 0.000 0.800 152 E CB -0.401 29.201 29.700 -0.162 0.000 0.746 152 E HN 0.284 nan 8.360 nan 0.000 0.452 153 K N 0.245 120.540 120.400 -0.174 0.000 2.288 153 K HA -0.123 4.197 4.320 -0.001 0.000 0.201 153 K C 1.189 177.443 176.600 -0.576 0.000 1.048 153 K CA 1.191 57.270 56.287 -0.347 0.000 0.956 153 K CB 0.178 32.465 32.500 -0.356 0.000 0.746 153 K HN 0.268 nan 8.250 nan 0.000 0.461 154 H N -0.757 118.173 119.070 -0.234 0.000 3.058 154 H HA 0.138 4.694 4.556 -0.001 0.000 0.266 154 H C 0.735 176.013 175.328 -0.084 0.000 1.135 154 H CA 0.673 56.615 56.048 -0.176 0.000 1.174 154 H CB 1.087 30.710 29.762 -0.231 0.000 1.581 154 H HN 0.319 nan 8.280 nan 0.000 0.553 155 S N 0.281 115.926 115.700 -0.090 0.000 1.885 155 S HA -0.271 4.198 4.470 -0.001 0.000 0.220 155 S C 0.394 175.100 174.600 0.176 0.000 0.988 155 S CA 1.957 60.087 58.200 -0.118 0.000 1.627 155 S CB -0.991 62.161 63.200 -0.079 0.000 2.182 155 S HN 0.517 nan 8.310 nan 0.000 0.556 156 D N 1.794 122.348 120.400 0.257 0.000 2.696 156 D HA 0.741 5.380 4.640 -0.001 0.000 0.251 156 D C -0.339 176.158 176.300 0.328 0.000 1.188 156 D CA -0.267 53.911 54.000 0.298 0.000 0.876 156 D CB 1.461 42.393 40.800 0.220 0.000 1.334 156 D HN 0.881 nan 8.370 nan 0.000 0.540 157 I N -0.487 120.270 120.570 0.313 0.000 3.093 157 I HA 0.538 4.707 4.170 -0.001 0.000 0.308 157 I C -1.513 174.731 176.117 0.213 0.000 1.303 157 I CA -1.061 60.417 61.300 0.298 0.000 0.975 157 I CB 2.172 40.402 38.000 0.383 0.000 1.286 157 I HN 0.052 nan 8.210 nan 0.000 0.459 158 I N 3.954 124.654 120.570 0.218 0.000 2.377 158 I HA 0.488 4.658 4.170 -0.001 0.000 0.293 158 I C -0.652 175.540 176.117 0.125 0.000 0.987 158 I CA -0.656 60.742 61.300 0.164 0.000 1.185 158 I CB 1.475 39.582 38.000 0.179 0.000 1.341 158 I HN 0.426 nan 8.210 nan 0.000 0.455 159 L N 8.221 129.517 121.223 0.121 0.000 2.333 159 L HA 0.545 4.885 4.340 -0.001 0.000 0.280 159 L C -0.173 176.784 176.870 0.146 0.000 1.004 159 L CA -0.250 54.641 54.840 0.085 0.000 0.820 159 L CB 0.943 43.016 42.059 0.022 0.000 1.247 159 L HN 0.617 nan 8.230 nan 0.000 0.416 160 K N 3.787 124.238 120.400 0.085 0.000 2.556 160 K HA 0.712 5.032 4.320 -0.001 0.000 0.274 160 K C -3.219 173.416 176.600 0.057 0.000 0.966 160 K CA -1.826 54.521 56.287 0.100 0.000 0.865 160 K CB 2.182 34.727 32.500 0.076 0.000 1.444 160 K HN 0.130 nan 8.250 nan 0.000 0.433 161 P HA 0.219 nan 4.420 nan 0.000 0.282 161 P C 0.652 177.977 177.300 0.042 0.000 1.249 161 P CA -0.700 62.429 63.100 0.049 0.000 0.806 161 P CB 0.743 32.477 31.700 0.057 0.000 0.984 162 L N 0.599 121.849 121.223 0.045 0.000 2.376 162 L HA -0.022 4.318 4.340 -0.001 0.000 0.219 162 L C 0.210 177.101 176.870 0.035 0.000 1.133 162 L CA 1.481 56.346 54.840 0.041 0.000 0.816 162 L CB -0.510 41.586 42.059 0.060 0.000 0.933 162 L HN 0.537 nan 8.230 nan 0.000 0.449 169 S N 0.213 115.896 115.700 -0.029 0.000 2.745 169 S HA 0.273 4.742 4.470 -0.001 0.000 0.232 169 S C -0.657 173.902 174.600 -0.068 0.000 0.804 169 S CA -0.256 57.906 58.200 -0.064 0.000 1.071 169 S CB -0.457 62.754 63.200 0.018 0.000 1.480 169 S HN 0.532 nan 8.310 nan 0.000 0.467 170 I N 2.239 122.758 120.570 -0.085 0.000 2.556 170 I HA 0.238 4.408 4.170 -0.001 0.000 0.284 170 I C -0.491 175.528 176.117 -0.162 0.000 1.114 170 I CA 0.472 61.759 61.300 -0.022 0.000 1.418 170 I CB 0.229 38.228 38.000 -0.002 0.000 1.394 170 I HN 0.185 nan 8.210 nan 0.000 0.552 171 F N 5.779 125.712 119.950 -0.029 0.000 2.427 171 F HA 0.488 5.015 4.527 -0.001 0.000 0.346 171 F C 0.584 176.351 175.800 -0.056 0.000 1.120 171 F CA -0.610 57.359 58.000 -0.052 0.000 1.033 171 F CB 1.019 39.977 39.000 -0.071 0.000 1.126 171 F HN 0.314 nan 8.300 nan 0.000 0.462 172 R N 3.180 123.713 120.500 0.056 0.000 2.229 172 R HA 0.564 4.904 4.340 -0.001 0.000 0.332 172 R C -1.606 174.687 176.300 -0.011 0.000 0.989 172 R CA -0.378 55.706 56.100 -0.026 0.000 0.842 172 R CB 1.075 31.278 30.300 -0.161 0.000 1.119 172 R HN 0.514 nan 8.270 nan 0.000 0.456 173 V N 6.360 126.267 119.914 -0.012 0.000 2.275 173 V HA 0.251 4.371 4.120 -0.001 0.000 0.272 173 V C 0.220 176.369 176.094 0.090 0.000 1.028 173 V CA -0.683 61.560 62.300 -0.095 0.000 0.810 173 V CB 0.990 32.591 31.823 -0.370 0.000 1.043 173 V HN 0.664 nan 8.190 nan 0.000 0.453 174 K N 2.297 122.793 120.400 0.159 0.000 2.179 174 K HA 0.456 4.775 4.320 -0.001 0.000 0.238 174 K C 0.049 176.940 176.600 0.486 0.000 1.033 174 K CA -0.774 55.678 56.287 0.275 0.000 0.926 174 K CB 1.491 34.059 32.500 0.113 0.000 1.151 174 K HN 0.563 nan 8.250 nan 0.000 0.492 175 E N -0.505 119.878 120.200 0.305 0.000 2.344 175 E HA 0.115 4.465 4.350 -0.001 0.000 0.270 175 E C 0.502 177.223 176.600 0.203 0.000 1.021 175 E CA 0.782 57.309 56.400 0.211 0.000 0.887 175 E CB 0.366 30.097 29.700 0.052 0.000 0.997 175 E HN 0.757 nan 8.360 nan 0.000 0.429 176 G N 4.140 113.081 108.800 0.235 0.000 2.234 176 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 176 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 176 G C 0.115 175.124 174.900 0.181 0.000 0.997 176 G CA 0.027 45.227 45.100 0.167 0.000 0.623 176 G HN 0.679 nan 8.290 nan 0.000 0.514 177 D N 2.243 122.788 120.400 0.242 0.000 2.426 177 D HA 0.204 4.843 4.640 -0.001 0.000 0.261 177 D C -0.235 176.104 176.300 0.065 0.000 1.245 177 D CA -0.145 53.919 54.000 0.106 0.000 0.917 177 D CB 1.224 42.023 40.800 -0.001 0.000 1.123 177 D HN 0.294 nan 8.370 nan 0.000 0.508 178 P HA 0.033 nan 4.420 nan 0.000 0.249 178 P C 0.218 177.503 177.300 -0.025 0.000 1.229 178 P CA 0.196 63.312 63.100 0.027 0.000 0.788 178 P CB 0.594 32.311 31.700 0.028 0.000 1.072 179 N N -0.512 118.138 118.700 -0.083 0.000 2.184 179 N HA 0.042 4.781 4.740 -0.001 0.000 0.206 179 N C 1.601 176.986 175.510 -0.209 0.000 1.151 179 N CA -0.184 52.797 53.050 -0.116 0.000 0.878 179 N CB -0.114 38.325 38.487 -0.080 0.000 1.014 179 N HN 0.037 nan 8.380 nan 0.000 0.512 180 L N 1.852 122.868 121.223 -0.345 0.000 2.030 180 L HA -0.238 4.102 4.340 -0.001 0.000 0.222 180 L C 2.062 178.782 176.870 -0.251 0.000 1.082 180 L CA 2.339 56.930 54.840 -0.415 0.000 0.785 180 L CB -1.067 40.600 42.059 -0.653 0.000 0.895 180 L HN 0.199 nan 8.230 nan 0.000 0.439 181 G N -0.965 107.739 108.800 -0.160 0.000 2.764 181 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.219 181 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.219 181 G C 1.469 176.293 174.900 -0.127 0.000 1.259 181 G CA 2.302 47.342 45.100 -0.101 0.000 0.793 181 G HN 0.434 nan 8.290 nan 0.000 0.633 182 V N 1.212 121.053 119.914 -0.122 0.000 2.380 182 V HA -0.234 3.886 4.120 -0.001 0.000 0.251 182 V C 2.791 178.750 176.094 -0.224 0.000 1.063 182 V CA 1.939 64.163 62.300 -0.128 0.000 1.055 182 V CB -0.645 31.123 31.823 -0.092 0.000 0.657 182 V HN 0.460 nan 8.190 nan 0.000 0.455 183 I N 0.674 121.064 120.570 -0.301 0.000 2.163 183 I HA -0.182 3.988 4.170 -0.001 0.000 0.240 183 I C 2.808 178.689 176.117 -0.394 0.000 1.081 183 I CA 1.424 62.425 61.300 -0.499 0.000 1.353 183 I CB -0.740 36.880 38.000 -0.633 0.000 1.054 183 I HN 0.281 nan 8.210 nan 0.000 0.407 184 A N 0.588 123.237 122.820 -0.284 0.000 1.873 184 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 184 A C 2.205 179.655 177.584 -0.224 0.000 1.193 184 A CA 2.316 54.226 52.037 -0.212 0.000 0.629 184 A CB -0.750 18.162 19.000 -0.146 0.000 0.826 184 A HN 0.390 nan 8.150 nan 0.000 0.447 185 E N -0.919 119.145 120.200 -0.226 0.000 2.118 185 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 185 E C 2.151 178.498 176.600 -0.421 0.000 0.992 185 E CA 1.859 58.079 56.400 -0.300 0.000 0.804 185 E CB -0.264 29.327 29.700 -0.181 0.000 0.741 185 E HN 0.651 nan 8.360 nan 0.000 0.458 186 T N 0.119 114.491 114.554 -0.303 0.000 2.770 186 T HA -0.031 4.319 4.350 -0.001 0.000 0.258 186 T C 1.864 176.431 174.700 -0.223 0.000 1.039 186 T CA 0.935 62.883 62.100 -0.253 0.000 1.143 186 T CB -0.241 68.493 68.868 -0.223 0.000 0.866 186 T HN 0.083 nan 8.240 nan 0.000 0.428 187 L N 1.331 122.412 121.223 -0.238 0.000 2.083 187 L HA -0.061 4.279 4.340 -0.001 0.000 0.209 187 L C 2.826 179.616 176.870 -0.134 0.000 1.083 187 L CA 1.525 56.269 54.840 -0.160 0.000 0.752 187 L CB -0.841 41.120 42.059 -0.163 0.000 0.899 187 L HN 0.434 nan 8.230 nan 0.000 0.433 188 T N -3.991 110.462 114.554 -0.169 0.000 3.086 188 T HA 0.071 4.421 4.350 -0.001 0.000 0.250 188 T C 0.481 175.073 174.700 -0.179 0.000 1.074 188 T CA -0.336 61.673 62.100 -0.151 0.000 0.988 188 T CB -0.184 68.597 68.868 -0.144 0.000 0.988 188 T HN 0.359 nan 8.240 nan 0.000 0.530 189 E N 2.509 122.561 120.200 -0.247 0.000 2.273 189 E HA -0.208 4.142 4.350 -0.001 0.000 0.177 189 E C -0.855 175.570 176.600 -0.291 0.000 1.511 189 E CA 0.437 56.666 56.400 -0.286 0.000 0.675 189 E CB -1.860 27.787 29.700 -0.088 0.000 1.094 189 E HN 0.758 nan 8.360 nan 0.000 0.348 190 H N -2.027 117.009 119.070 -0.057 0.000 2.592 190 H HA -0.193 4.362 4.556 -0.001 0.000 0.323 190 H C 1.166 176.458 175.328 -0.060 0.000 1.117 190 H CA 1.257 57.274 56.048 -0.052 0.000 1.120 190 H CB -1.929 27.809 29.762 -0.040 0.000 1.561 190 H HN 0.974 nan 8.280 nan 0.000 0.409 191 G N 0.702 109.457 108.800 -0.075 0.000 2.341 191 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.292 191 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.292 191 G C 1.049 175.885 174.900 -0.107 0.000 1.021 191 G CA 1.747 46.794 45.100 -0.088 0.000 0.905 191 G HN 1.059 nan 8.290 nan 0.000 0.508 192 T N -4.315 110.174 114.554 -0.108 0.000 3.010 192 T HA 0.534 4.883 4.350 -0.001 0.000 0.257 192 T C 0.861 175.462 174.700 -0.165 0.000 1.020 192 T CA 0.164 62.194 62.100 -0.116 0.000 0.938 192 T CB 0.684 69.525 68.868 -0.044 0.000 1.049 192 T HN 0.268 nan 8.240 nan 0.000 0.522 193 R N 0.475 120.869 120.500 -0.178 0.000 2.686 193 R HA 0.635 4.974 4.340 -0.001 0.000 0.286 193 R C -1.530 174.660 176.300 -0.183 0.000 0.969 193 R CA -1.333 54.678 56.100 -0.148 0.000 0.898 193 R CB 0.729 30.991 30.300 -0.063 0.000 1.183 193 R HN 0.280 nan 8.270 nan 0.000 0.456 194 Y N 0.943 121.230 120.300 -0.020 0.000 2.314 194 Y HA 0.327 4.877 4.550 -0.001 0.000 0.334 194 Y C 0.907 176.784 175.900 -0.038 0.000 1.266 194 Y CA -0.027 58.056 58.100 -0.029 0.000 1.391 194 Y CB 0.755 39.205 38.460 -0.018 0.000 1.306 194 Y HN 0.615 nan 8.280 nan 0.000 0.558 195 C N 1.753 121.122 119.300 0.115 0.000 3.090 195 C HA 0.797 5.257 4.460 -0.001 0.000 0.305 195 C C -0.604 174.390 174.990 0.007 0.000 1.292 195 C CA -1.491 57.548 59.018 0.035 0.000 1.482 195 C CB 1.026 28.753 27.740 -0.023 0.000 1.897 195 C HN 0.990 nan 8.230 nan 0.000 0.469 196 M N 2.655 122.247 119.600 -0.014 0.000 2.363 196 M HA 0.710 5.190 4.480 -0.001 0.000 0.343 196 M C -0.230 176.016 176.300 -0.090 0.000 1.165 196 M CA -0.020 55.247 55.300 -0.054 0.000 1.046 196 M CB 1.553 34.140 32.600 -0.022 0.000 1.648 196 M HN 1.178 nan 8.290 nan 0.000 0.452 197 A N 4.170 126.875 122.820 -0.193 0.000 2.401 197 A HA 0.790 5.110 4.320 -0.001 0.000 0.310 197 A C -1.458 176.005 177.584 -0.202 0.000 1.075 197 A CA -0.567 51.340 52.037 -0.216 0.000 0.746 197 A CB 1.719 20.497 19.000 -0.369 0.000 1.277 197 A HN 0.846 nan 8.150 nan 0.000 0.425 198 Q N 0.998 120.855 119.800 0.095 0.000 2.391 198 Q HA 0.248 4.587 4.340 -0.001 0.000 0.279 198 Q C -1.063 175.115 176.000 0.296 0.000 1.028 198 Q CA -1.055 54.877 55.803 0.215 0.000 0.836 198 Q CB 2.229 31.030 28.738 0.105 0.000 1.414 198 Q HN 0.960 nan 8.270 nan 0.000 0.397 199 N N 0.957 119.749 118.700 0.153 0.000 2.453 199 N HA -0.002 4.737 4.740 -0.001 0.000 0.253 199 N C -0.999 174.601 175.510 0.150 0.000 1.252 199 N CA -0.004 53.069 53.050 0.038 0.000 0.917 199 N CB 0.893 39.290 38.487 -0.151 0.000 1.117 199 N HN 0.547 nan 8.380 nan 0.000 0.442 200 Y N 0.949 121.292 120.300 0.072 0.000 2.304 200 Y HA 0.390 4.940 4.550 -0.001 0.000 0.328 200 Y C -0.731 175.199 175.900 0.051 0.000 1.123 200 Y CA -0.791 57.348 58.100 0.066 0.000 1.218 200 Y CB 0.731 39.238 38.460 0.079 0.000 1.207 200 Y HN 0.459 nan 8.280 nan 0.000 0.495 201 L N 9.337 130.133 121.223 -0.710 0.000 2.301 201 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 201 L C -1.633 174.681 176.870 -0.927 0.000 1.022 201 L CA -1.726 52.766 54.840 -0.580 0.000 0.854 201 L CB 1.436 43.326 42.059 -0.281 0.000 1.226 201 L HN 0.602 nan 8.230 nan 0.000 0.429 202 P HA -0.206 nan 4.420 nan 0.000 0.226 202 P C 1.285 178.478 177.300 -0.178 0.000 1.146 202 P CA 0.896 63.794 63.100 -0.336 0.000 0.773 202 P CB 0.376 32.061 31.700 -0.024 0.000 0.772 203 A N 0.475 123.179 122.820 -0.194 0.000 2.076 203 A HA -0.157 4.163 4.320 -0.001 0.000 0.220 203 A C 2.143 179.680 177.584 -0.080 0.000 1.160 203 A CA 0.912 52.886 52.037 -0.105 0.000 0.653 203 A CB -1.637 17.304 19.000 -0.098 0.000 0.801 203 A HN 0.264 nan 8.150 nan 0.000 0.455 204 I N -0.892 119.615 120.570 -0.104 0.000 2.657 204 I HA -0.242 3.928 4.170 -0.001 0.000 0.261 204 I C 1.809 177.933 176.117 0.012 0.000 1.212 204 I CA 1.134 62.415 61.300 -0.031 0.000 1.453 204 I CB -0.060 37.940 38.000 -0.000 0.000 1.092 204 I HN 0.205 nan 8.210 nan 0.000 0.452 205 K N 0.544 120.954 120.400 0.016 0.000 2.063 205 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 205 K C 1.183 177.795 176.600 0.020 0.000 1.048 205 K CA 1.444 57.754 56.287 0.039 0.000 0.928 205 K CB -0.527 31.999 32.500 0.044 0.000 0.713 205 K HN 0.392 nan 8.250 nan 0.000 0.442 206 D N 0.143 120.546 120.400 0.005 0.000 2.352 206 D HA 0.101 4.740 4.640 -0.001 0.000 0.232 206 D C 0.571 176.872 176.300 0.002 0.000 1.055 206 D CA 0.541 54.543 54.000 0.003 0.000 0.891 206 D CB 0.083 40.881 40.800 -0.004 0.000 0.897 206 D HN 0.369 nan 8.370 nan 0.000 0.529 207 G N 0.877 109.679 108.800 0.003 0.000 2.617 207 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 207 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 207 G C -1.207 173.689 174.900 -0.007 0.000 1.214 207 G CA -0.927 44.175 45.100 0.003 0.000 0.796 207 G HN 0.100 nan 8.290 nan 0.000 0.654 208 D N 0.630 121.028 120.400 -0.003 0.000 2.412 208 D HA 0.478 5.117 4.640 -0.001 0.000 0.224 208 D C 0.422 176.711 176.300 -0.018 0.000 1.093 208 D CA -0.270 53.724 54.000 -0.011 0.000 0.850 208 D CB 0.420 41.219 40.800 -0.001 0.000 1.046 208 D HN 0.452 nan 8.370 nan 0.000 0.507 209 K N 3.566 123.947 120.400 -0.032 0.000 2.258 209 K HA 0.349 4.668 4.320 -0.001 0.000 0.284 209 K C -0.072 176.494 176.600 -0.057 0.000 1.051 209 K CA -0.675 55.586 56.287 -0.043 0.000 0.923 209 K CB 1.070 33.535 32.500 -0.059 0.000 1.046 209 K HN 0.261 nan 8.250 nan 0.000 0.474 210 R N 2.648 123.117 120.500 -0.052 0.000 2.246 210 R HA 0.203 4.543 4.340 -0.001 0.000 0.332 210 R C -0.483 175.764 176.300 -0.088 0.000 0.974 210 R CA -0.621 55.440 56.100 -0.064 0.000 0.837 210 R CB 1.005 31.280 30.300 -0.041 0.000 1.145 210 R HN 0.413 nan 8.270 nan 0.000 0.467 211 V N 3.075 122.913 119.914 -0.126 0.000 2.513 211 V HA 0.496 4.616 4.120 -0.001 0.000 0.299 211 V C -0.833 175.152 176.094 -0.182 0.000 1.035 211 V CA -0.967 61.235 62.300 -0.163 0.000 0.889 211 V CB 1.679 33.374 31.823 -0.212 0.000 0.988 211 V HN 0.395 nan 8.190 nan 0.000 0.440 212 L N 6.110 127.227 121.223 -0.176 0.000 2.322 212 L HA 0.724 5.064 4.340 -0.001 0.000 0.279 212 L C -0.025 176.736 176.870 -0.182 0.000 1.036 212 L CA -0.296 54.411 54.840 -0.222 0.000 0.807 212 L CB 1.689 43.661 42.059 -0.144 0.000 1.226 212 L HN 0.666 nan 8.230 nan 0.000 0.433 213 V N 3.155 122.940 119.914 -0.215 0.000 2.588 213 V HA 0.615 4.734 4.120 -0.001 0.000 0.304 213 V C -0.553 175.519 176.094 -0.037 0.000 1.042 213 V CA -0.776 61.455 62.300 -0.115 0.000 0.877 213 V CB 2.321 34.066 31.823 -0.130 0.000 0.996 213 V HN 0.383 nan 8.190 nan 0.000 0.425 214 V N 2.760 122.717 119.914 0.072 0.000 2.380 214 V HA 0.438 4.557 4.120 -0.001 0.000 0.286 214 V C 0.163 176.319 176.094 0.104 0.000 1.015 214 V CA -0.421 61.983 62.300 0.172 0.000 0.834 214 V CB 1.063 33.015 31.823 0.215 0.000 1.009 214 V HN 1.002 nan 8.190 nan 0.000 0.428 215 D N 4.241 124.699 120.400 0.096 0.000 2.686 215 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 215 D C 1.359 177.688 176.300 0.049 0.000 1.160 215 D CA 2.232 56.272 54.000 0.066 0.000 0.645 215 D CB -1.008 39.831 40.800 0.066 0.000 1.039 215 D HN 1.418 nan 8.370 nan 0.000 0.423 216 G N -0.848 107.973 108.800 0.036 0.000 2.225 216 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.254 216 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.254 216 G C 0.036 174.954 174.900 0.031 0.000 0.988 216 G CA 0.310 45.426 45.100 0.026 0.000 0.625 216 G HN 0.416 nan 8.290 nan 0.000 0.527 217 E N 2.231 122.458 120.200 0.045 0.000 2.089 217 E HA 0.368 4.717 4.350 -0.001 0.000 0.284 217 E C -2.187 174.434 176.600 0.036 0.000 1.023 217 E CA -1.946 54.494 56.400 0.066 0.000 0.819 217 E CB 1.531 31.279 29.700 0.079 0.000 1.076 217 E HN 0.328 nan 8.360 nan 0.000 0.396 218 P HA 0.012 nan 4.420 nan 0.000 0.271 218 P C 0.087 177.319 177.300 -0.114 0.000 1.216 218 P CA -0.215 62.808 63.100 -0.128 0.000 0.771 218 P CB 0.761 32.281 31.700 -0.300 0.000 0.864 219 V N 6.600 126.444 119.914 -0.116 0.000 2.572 219 V HA 0.031 4.151 4.120 -0.001 0.000 0.291 219 V C -0.791 175.177 176.094 -0.209 0.000 1.039 219 V CA -0.801 61.465 62.300 -0.057 0.000 1.055 219 V CB 0.401 32.229 31.823 0.009 0.000 0.969 219 V HN 0.576 nan 8.190 nan 0.000 0.482 220 P HA -0.039 nan 4.420 nan 0.000 0.234 220 P C -0.424 176.431 177.300 -0.741 0.000 1.167 220 P CA 0.955 63.805 63.100 -0.417 0.000 0.763 220 P CB 0.046 31.566 31.700 -0.301 0.000 0.835 221 Y N -0.167 119.971 120.300 -0.270 0.000 2.409 221 Y HA 0.379 4.929 4.550 -0.001 0.000 0.343 221 Y C 1.230 176.985 175.900 -0.242 0.000 0.973 221 Y CA -1.023 56.847 58.100 -0.382 0.000 1.064 221 Y CB 1.121 39.172 38.460 -0.681 0.000 1.207 221 Y HN 0.038 nan 8.280 nan 0.000 0.452 222 C N 1.880 121.139 119.300 -0.069 0.000 2.857 222 C HA 0.923 5.382 4.460 -0.001 0.000 0.397 222 C C -1.013 173.994 174.990 0.027 0.000 1.558 222 C CA -1.114 57.873 59.018 -0.052 0.000 1.694 222 C CB 1.113 28.783 27.740 -0.116 0.000 2.120 222 C HN 0.875 nan 8.230 nan 0.000 0.475 223 L N 1.439 122.668 121.223 0.009 0.000 2.381 223 L HA 0.750 5.090 4.340 -0.001 0.000 0.274 223 L C -0.008 176.870 176.870 0.012 0.000 0.988 223 L CA -0.180 54.682 54.840 0.037 0.000 0.824 223 L CB 1.408 43.491 42.059 0.040 0.000 1.263 223 L HN 1.174 nan 8.230 nan 0.000 0.410 224 A N 5.066 127.901 122.820 0.026 0.000 2.312 224 A HA 0.840 5.159 4.320 -0.001 0.000 0.326 224 A C -0.584 177.009 177.584 0.015 0.000 1.172 224 A CA -0.723 51.322 52.037 0.013 0.000 0.821 224 A CB 0.641 19.653 19.000 0.020 0.000 1.166 224 A HN 0.669 nan 8.150 nan 0.000 0.493 225 R N 2.632 123.136 120.500 0.008 0.000 2.494 225 R HA 0.417 4.757 4.340 -0.001 0.000 0.284 225 R C -0.168 176.138 176.300 0.011 0.000 1.525 225 R CA -0.147 55.959 56.100 0.010 0.000 1.460 225 R CB 0.435 30.739 30.300 0.006 0.000 1.134 225 R HN 0.741 nan 8.270 nan 0.000 0.592 226 G N 0.113 108.921 108.800 0.013 0.000 4.943 226 G HA2 0.467 4.427 3.960 -0.001 0.000 0.315 226 G HA3 0.467 4.427 3.960 -0.001 0.000 0.315 226 G C 0.671 175.580 174.900 0.016 0.000 1.437 226 G CA 0.029 45.138 45.100 0.015 0.000 1.027 226 G HN 0.716 nan 8.290 nan 0.000 0.567 227 G N -0.332 108.476 108.800 0.013 0.000 2.792 227 G HA2 0.218 4.177 3.960 -0.001 0.000 0.201 227 G HA3 0.218 4.177 3.960 -0.001 0.000 0.201 227 G C 0.664 175.568 174.900 0.008 0.000 1.322 227 G CA 0.231 45.337 45.100 0.011 0.000 0.910 227 G HN 1.609 nan 8.290 nan 0.000 0.535 243 E N 2.688 122.914 120.200 0.042 0.000 2.542 243 E HA 0.404 4.753 4.350 -0.001 0.000 0.298 243 E C -2.757 173.905 176.600 0.103 0.000 0.980 243 E CA -1.641 54.795 56.400 0.060 0.000 0.792 243 E CB 2.737 32.467 29.700 0.051 0.000 1.463 243 E HN 0.291 nan 8.360 nan 0.000 0.389 244 P HA 0.213 nan 4.420 nan 0.000 0.273 244 P C -0.974 176.528 177.300 0.337 0.000 1.250 244 P CA -0.143 63.128 63.100 0.284 0.000 0.793 244 P CB 0.525 32.500 31.700 0.459 0.000 1.011 245 R N -2.983 117.684 120.500 0.279 0.000 3.033 245 R HA 0.338 4.678 4.340 -0.001 0.000 0.284 245 R C -3.462 172.839 176.300 0.002 0.000 0.997 245 R CA -1.811 54.411 56.100 0.204 0.000 0.851 245 R CB -0.657 29.731 30.300 0.147 0.000 1.297 245 R HN 0.107 nan 8.270 nan 0.000 0.518 246 P HA 0.126 nan 4.420 nan 0.000 0.269 246 P C -0.210 176.985 177.300 -0.174 0.000 1.215 246 P CA -0.331 62.651 63.100 -0.197 0.000 0.780 246 P CB 0.459 32.117 31.700 -0.070 0.000 0.898 247 L N 1.501 122.554 121.223 -0.283 0.000 2.410 247 L HA 0.113 4.453 4.340 -0.001 0.000 0.273 247 L C 1.271 178.062 176.870 -0.131 0.000 1.152 247 L CA 0.190 54.809 54.840 -0.368 0.000 0.855 247 L CB -0.057 41.457 42.059 -0.908 0.000 1.129 247 L HN 0.386 nan 8.230 nan 0.000 0.463 248 T N 1.164 115.645 114.554 -0.121 0.000 2.748 248 T HA -0.055 4.295 4.350 -0.001 0.000 0.304 248 T C 1.238 175.992 174.700 0.090 0.000 1.041 248 T CA -0.210 61.885 62.100 -0.007 0.000 1.033 248 T CB 0.837 69.683 68.868 -0.035 0.000 0.995 248 T HN 0.801 nan 8.240 nan 0.000 0.536 249 E N 0.564 120.837 120.200 0.122 0.000 2.204 249 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 249 E C 1.884 178.571 176.600 0.146 0.000 0.990 249 E CA 1.443 57.952 56.400 0.181 0.000 0.821 249 E CB -0.075 29.681 29.700 0.094 0.000 0.750 249 E HN 0.601 nan 8.360 nan 0.000 0.477 250 S N -0.242 115.493 115.700 0.058 0.000 2.501 250 S HA -0.052 4.417 4.470 -0.001 0.000 0.220 250 S C 1.282 175.866 174.600 -0.026 0.000 0.997 250 S CA 0.547 58.759 58.200 0.021 0.000 0.919 250 S CB 0.111 63.310 63.200 -0.002 0.000 0.778 250 S HN 0.220 nan 8.310 nan 0.000 0.523 251 D N 1.375 121.718 120.400 -0.094 0.000 2.097 251 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 251 D C 1.405 177.545 176.300 -0.268 0.000 0.984 251 D CA 0.994 54.851 54.000 -0.238 0.000 0.826 251 D CB -0.533 40.060 40.800 -0.345 0.000 0.973 251 D HN 0.552 nan 8.370 nan 0.000 0.460 252 W N 1.889 123.143 121.300 -0.077 0.000 2.318 252 W HA -0.197 4.462 4.660 -0.001 0.000 0.313 252 W C 2.619 179.098 176.519 -0.065 0.000 1.221 252 W CA 1.170 58.470 57.345 -0.075 0.000 1.266 252 W CB -0.216 29.202 29.460 -0.069 0.000 1.150 252 W HN -0.016 nan 8.180 nan 0.000 0.496 253 K N 0.480 120.994 120.400 0.191 0.000 2.001 253 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 253 K C 1.725 178.343 176.600 0.029 0.000 1.050 253 K CA 2.269 58.613 56.287 0.095 0.000 0.934 253 K CB -0.604 31.933 32.500 0.062 0.000 0.718 253 K HN 0.118 nan 8.250 nan 0.000 0.443 254 I N 0.666 121.222 120.570 -0.023 0.000 2.110 254 I HA -0.258 3.911 4.170 -0.001 0.000 0.236 254 I C 2.515 178.564 176.117 -0.112 0.000 1.068 254 I CA 1.318 62.569 61.300 -0.080 0.000 1.333 254 I CB -0.446 37.493 38.000 -0.100 0.000 1.054 254 I HN 0.370 nan 8.210 nan 0.000 0.402 255 A N 0.373 123.119 122.820 -0.124 0.000 1.917 255 A HA -0.302 4.017 4.320 -0.001 0.000 0.219 255 A C 2.291 179.840 177.584 -0.057 0.000 1.182 255 A CA 2.069 54.027 52.037 -0.132 0.000 0.633 255 A CB -0.646 18.240 19.000 -0.190 0.000 0.819 255 A HN 0.272 nan 8.150 nan 0.000 0.448 256 R N -0.665 119.847 120.500 0.020 0.000 2.091 256 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 256 R C 2.369 178.681 176.300 0.020 0.000 1.136 256 R CA 2.151 58.291 56.100 0.068 0.000 0.959 256 R CB -0.519 29.854 30.300 0.121 0.000 0.856 256 R HN 0.737 nan 8.270 nan 0.000 0.437 257 Q N -0.689 119.104 119.800 -0.012 0.000 2.137 257 Q HA 0.018 4.357 4.340 -0.001 0.000 0.198 257 Q C 1.660 177.611 176.000 -0.081 0.000 0.960 257 Q CA 1.232 57.026 55.803 -0.014 0.000 0.847 257 Q CB 0.187 28.915 28.738 -0.017 0.000 0.915 257 Q HN 0.311 nan 8.270 nan 0.000 0.448 258 I N -0.636 119.799 120.570 -0.225 0.000 2.400 258 I HA -0.010 4.160 4.170 -0.001 0.000 0.248 258 I C 2.251 178.287 176.117 -0.136 0.000 1.109 258 I CA 1.041 62.104 61.300 -0.395 0.000 1.425 258 I CB -1.510 36.165 38.000 -0.542 0.000 1.094 258 I HN 0.327 nan 8.210 nan 0.000 0.425 259 G N 3.174 111.924 108.800 -0.083 0.000 2.732 259 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.222 259 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.222 259 G C -0.437 174.476 174.900 0.021 0.000 1.203 259 G CA 1.433 46.520 45.100 -0.021 0.000 0.780 259 G HN 0.303 nan 8.290 nan 0.000 0.621 260 P HA -0.083 nan 4.420 nan 0.000 0.216 260 P C 2.033 179.383 177.300 0.082 0.000 1.154 260 P CA 2.181 65.317 63.100 0.060 0.000 0.865 260 P CB -0.370 31.367 31.700 0.063 0.000 0.789 261 T N -0.354 114.275 114.554 0.125 0.000 2.788 261 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 261 T C 1.700 176.484 174.700 0.139 0.000 1.044 261 T CA 1.014 63.221 62.100 0.178 0.000 1.139 261 T CB -0.858 68.221 68.868 0.352 0.000 0.867 261 T HN 0.060 nan 8.240 nan 0.000 0.454 262 L N 0.570 121.854 121.223 0.102 0.000 1.994 262 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 262 L C 2.832 179.726 176.870 0.040 0.000 1.071 262 L CA 1.382 56.259 54.840 0.060 0.000 0.745 262 L CB -0.638 41.435 42.059 0.023 0.000 0.892 262 L HN 0.119 nan 8.230 nan 0.000 0.431 263 K N 0.606 121.031 120.400 0.041 0.000 2.044 263 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 263 K C 2.022 178.641 176.600 0.033 0.000 1.049 263 K CA 2.204 58.513 56.287 0.037 0.000 0.927 263 K CB -0.104 32.419 32.500 0.039 0.000 0.713 263 K HN 0.552 nan 8.250 nan 0.000 0.443 264 E N 0.052 120.276 120.200 0.040 0.000 2.285 264 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 264 E C 1.228 177.840 176.600 0.020 0.000 0.997 264 E CA 0.905 57.325 56.400 0.033 0.000 0.845 264 E CB 0.062 29.786 29.700 0.040 0.000 0.782 264 E HN 0.113 nan 8.360 nan 0.000 0.491 265 K N 0.174 120.583 120.400 0.014 0.000 2.444 265 K HA 0.084 4.403 4.320 -0.001 0.000 0.193 265 K C 0.674 177.255 176.600 -0.031 0.000 1.024 265 K CA 0.435 56.708 56.287 -0.023 0.000 1.077 265 K CB 0.355 32.821 32.500 -0.057 0.000 0.833 265 K HN 0.347 nan 8.250 nan 0.000 0.517 266 G N 1.883 110.679 108.800 -0.007 0.000 2.198 266 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.260 266 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.260 266 G C -0.025 174.875 174.900 -0.000 0.000 1.025 266 G CA -0.106 44.995 45.100 0.001 0.000 0.769 266 G HN 0.265 nan 8.290 nan 0.000 0.507 267 L N 0.604 121.822 121.223 -0.008 0.000 2.387 267 L HA 0.362 4.702 4.340 -0.001 0.000 0.267 267 L C 1.920 178.807 176.870 0.028 0.000 1.197 267 L CA -0.588 54.245 54.840 -0.012 0.000 1.070 267 L CB 0.220 42.248 42.059 -0.052 0.000 1.349 267 L HN 0.228 nan 8.230 nan 0.000 0.422 268 I N 1.483 122.091 120.570 0.063 0.000 2.676 268 I HA -0.126 4.044 4.170 -0.001 0.000 0.259 268 I C 0.270 176.507 176.117 0.201 0.000 1.194 268 I CA 1.059 62.422 61.300 0.106 0.000 1.473 268 I CB 0.164 38.221 38.000 0.095 0.000 1.096 268 I HN 0.325 nan 8.210 nan 0.000 0.443 269 F N 1.002 120.952 119.950 0.000 0.000 2.612 269 F HA 0.561 5.088 4.527 -0.001 0.000 0.332 269 F C -0.767 175.028 175.800 -0.008 0.000 1.167 269 F CA -0.827 57.174 58.000 0.001 0.000 0.970 269 F CB 0.936 39.943 39.000 0.011 0.000 1.234 269 F HN -0.453 nan 8.300 nan 0.000 0.453 270 V N 3.614 123.245 119.914 -0.472 0.000 3.040 270 V HA 0.887 5.006 4.120 -0.001 0.000 0.312 270 V C -0.059 175.755 176.094 -0.467 0.000 1.115 270 V CA -0.833 61.247 62.300 -0.367 0.000 0.998 270 V CB 2.074 33.788 31.823 -0.183 0.000 1.042 270 V HN 0.881 nan 8.190 nan 0.000 0.433 271 G N 1.704 110.316 108.800 -0.314 0.000 2.452 271 G HA2 0.743 4.702 3.960 -0.001 0.000 0.324 271 G HA3 0.743 4.702 3.960 -0.001 0.000 0.324 271 G C -1.404 173.393 174.900 -0.171 0.000 1.214 271 G CA -0.571 44.377 45.100 -0.254 0.000 0.947 271 G HN 0.545 nan 8.290 nan 0.000 0.478 272 L N 1.351 122.479 121.223 -0.157 0.000 2.346 272 L HA 0.404 4.743 4.340 -0.001 0.000 0.276 272 L C -1.058 175.750 176.870 -0.103 0.000 1.006 272 L CA -1.002 53.761 54.840 -0.128 0.000 0.817 272 L CB 2.393 44.362 42.059 -0.149 0.000 1.272 272 L HN 0.354 nan 8.230 nan 0.000 0.421 273 D N 3.842 124.194 120.400 -0.079 0.000 2.467 273 D HA 0.433 5.072 4.640 -0.001 0.000 0.220 273 D C -0.369 175.896 176.300 -0.059 0.000 1.103 273 D CA 0.099 54.063 54.000 -0.060 0.000 0.886 273 D CB 0.967 41.743 40.800 -0.039 0.000 1.025 273 D HN 0.227 nan 8.370 nan 0.000 0.514 274 I N 3.124 123.653 120.570 -0.068 0.000 2.330 274 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 274 I C -0.048 176.036 176.117 -0.056 0.000 1.001 274 I CA -0.613 60.645 61.300 -0.069 0.000 1.193 274 I CB 1.449 39.394 38.000 -0.092 0.000 1.345 274 I HN 0.170 nan 8.210 nan 0.000 0.461 275 I N 6.618 127.158 120.570 -0.050 0.000 2.377 275 I HA 0.328 4.497 4.170 -0.001 0.000 0.282 275 I C 0.987 177.068 176.117 -0.060 0.000 1.091 275 I CA 0.313 61.582 61.300 -0.051 0.000 1.207 275 I CB 0.093 38.060 38.000 -0.054 0.000 1.429 275 I HN 0.987 nan 8.210 nan 0.000 0.491 276 G N 6.440 115.207 108.800 -0.055 0.000 2.742 276 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.255 276 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.255 276 G C 0.257 175.129 174.900 -0.047 0.000 1.322 276 G CA 0.358 45.427 45.100 -0.051 0.000 0.967 276 G HN 0.608 nan 8.290 nan 0.000 0.556 277 D N 0.435 120.809 120.400 -0.043 0.000 2.535 277 D HA 0.395 5.035 4.640 -0.001 0.000 0.229 277 D C 0.643 176.922 176.300 -0.035 0.000 1.238 277 D CA -0.112 53.866 54.000 -0.037 0.000 0.824 277 D CB 0.461 41.246 40.800 -0.025 0.000 1.045 277 D HN 0.282 nan 8.370 nan 0.000 0.500 278 R N 0.758 121.234 120.500 -0.039 0.000 2.445 278 R HA 0.440 4.780 4.340 -0.001 0.000 0.308 278 R C -0.880 175.397 176.300 -0.038 0.000 0.961 278 R CA -1.049 55.032 56.100 -0.031 0.000 0.862 278 R CB 1.261 31.543 30.300 -0.030 0.000 1.144 278 R HN 0.119 nan 8.270 nan 0.000 0.447 279 L N 2.984 124.186 121.223 -0.035 0.000 2.325 279 L HA 0.236 4.576 4.340 -0.001 0.000 0.284 279 L C 1.036 177.894 176.870 -0.020 0.000 1.089 279 L CA 0.653 55.465 54.840 -0.045 0.000 0.836 279 L CB 0.855 42.877 42.059 -0.063 0.000 1.184 279 L HN 0.899 nan 8.230 nan 0.000 0.444 280 T N 0.911 115.452 114.554 -0.021 0.000 3.044 280 T HA 0.235 4.584 4.350 -0.001 0.000 0.255 280 T C 0.195 174.897 174.700 0.004 0.000 1.073 280 T CA 0.556 62.654 62.100 -0.003 0.000 1.125 280 T CB -0.119 68.746 68.868 -0.003 0.000 0.908 280 T HN 0.695 nan 8.240 nan 0.000 0.480 281 E N 0.043 120.238 120.200 -0.008 0.000 2.396 281 E HA 0.520 4.870 4.350 -0.001 0.000 0.280 281 E C -1.853 174.737 176.600 -0.017 0.000 1.065 281 E CA -1.061 55.339 56.400 0.001 0.000 0.831 281 E CB 1.086 30.786 29.700 -0.000 0.000 1.272 281 E HN 0.203 nan 8.360 nan 0.000 0.443 282 I N 1.911 122.482 120.570 0.002 0.000 2.437 282 I HA 0.226 4.395 4.170 -0.001 0.000 0.279 282 I C -0.534 175.555 176.117 -0.048 0.000 1.028 282 I CA -0.835 60.458 61.300 -0.011 0.000 1.142 282 I CB 1.279 39.337 38.000 0.097 0.000 1.266 282 I HN 0.401 nan 8.210 nan 0.000 0.461 283 N N 6.299 124.950 118.700 -0.082 0.000 2.439 283 N HA 0.104 4.844 4.740 -0.001 0.000 0.243 283 N C 0.604 176.049 175.510 -0.108 0.000 1.088 283 N CA -0.146 52.848 53.050 -0.093 0.000 0.940 283 N CB 1.493 39.930 38.487 -0.083 0.000 1.180 283 N HN 0.513 nan 8.380 nan 0.000 0.505 284 V N 1.284 121.129 119.914 -0.115 0.000 3.565 284 V HA 0.060 4.180 4.120 -0.001 0.000 0.260 284 V C 1.885 177.953 176.094 -0.042 0.000 1.231 284 V CA 1.138 63.376 62.300 -0.104 0.000 1.100 284 V CB -0.661 31.061 31.823 -0.168 0.000 0.807 284 V HN 0.641 nan 8.190 nan 0.000 0.454 285 T N -1.669 112.855 114.554 -0.050 0.000 2.697 285 T HA 0.020 4.369 4.350 -0.001 0.000 0.244 285 T C 1.324 176.097 174.700 0.121 0.000 1.090 285 T CA 1.385 63.515 62.100 0.049 0.000 1.255 285 T CB -0.545 68.289 68.868 -0.057 0.000 0.931 285 T HN 0.407 nan 8.240 nan 0.000 0.406 286 S N 2.965 118.720 115.700 0.093 0.000 2.139 286 S HA 0.414 4.884 4.470 -0.001 0.000 0.183 286 S C -2.755 171.910 174.600 0.108 0.000 1.473 286 S CA -1.527 56.751 58.200 0.130 0.000 1.263 286 S CB 0.184 63.465 63.200 0.134 0.000 1.170 286 S HN 0.411 nan 8.310 nan 0.000 0.430 287 P HA 0.134 nan 4.420 nan 0.000 0.267 287 P C 0.161 177.550 177.300 0.148 0.000 1.200 287 P CA 0.315 63.433 63.100 0.029 0.000 0.772 287 P CB 0.965 32.571 31.700 -0.156 0.000 0.855 288 T N 0.370 114.982 114.554 0.098 0.000 2.598 288 T HA 0.414 4.763 4.350 -0.001 0.000 0.254 288 T C -0.176 174.582 174.700 0.097 0.000 0.889 288 T CA 0.112 62.286 62.100 0.123 0.000 1.091 288 T CB -0.043 68.872 68.868 0.078 0.000 1.437 288 T HN 0.469 nan 8.240 nan 0.000 0.542 289 C N -0.041 119.309 119.300 0.083 0.000 4.761 289 C HA -0.108 4.352 4.460 -0.001 0.000 0.250 289 C C 1.958 177.002 174.990 0.091 0.000 1.232 289 C CA 0.221 59.280 59.018 0.068 0.000 1.596 289 C CB -2.850 24.915 27.740 0.041 0.000 1.604 289 C HN 0.775 nan 8.230 nan 0.000 0.685 290 I N 0.435 121.079 120.570 0.122 0.000 2.142 290 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 290 I C 2.550 178.722 176.117 0.092 0.000 1.078 290 I CA 1.715 63.093 61.300 0.130 0.000 1.343 290 I CB -0.408 37.674 38.000 0.136 0.000 1.046 290 I HN 0.429 nan 8.210 nan 0.000 0.405 291 R N 0.690 121.234 120.500 0.073 0.000 2.152 291 R HA -0.169 4.170 4.340 -0.001 0.000 0.232 291 R C 2.021 178.351 176.300 0.049 0.000 1.117 291 R CA 1.173 57.306 56.100 0.055 0.000 0.981 291 R CB -0.481 29.848 30.300 0.048 0.000 0.870 291 R HN 0.414 nan 8.270 nan 0.000 0.451 292 E N 0.447 120.681 120.200 0.056 0.000 2.106 292 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 292 E C 1.947 178.592 176.600 0.074 0.000 0.984 292 E CA 0.923 57.355 56.400 0.053 0.000 0.806 292 E CB -0.066 29.666 29.700 0.053 0.000 0.750 292 E HN 0.310 nan 8.360 nan 0.000 0.458 293 I N 0.402 121.041 120.570 0.115 0.000 2.584 293 I HA -0.109 4.061 4.170 -0.001 0.000 0.255 293 I C 1.920 178.141 176.117 0.174 0.000 1.145 293 I CA 0.664 62.088 61.300 0.206 0.000 1.462 293 I CB -0.218 37.895 38.000 0.189 0.000 1.102 293 I HN 0.085 nan 8.210 nan 0.000 0.433 294 E N 1.505 121.765 120.200 0.100 0.000 2.106 294 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 294 E C 2.384 178.991 176.600 0.011 0.000 0.984 294 E CA 1.244 57.682 56.400 0.064 0.000 0.806 294 E CB -0.068 29.665 29.700 0.053 0.000 0.750 294 E HN 0.475 nan 8.360 nan 0.000 0.458 295 A N 1.930 124.744 122.820 -0.009 0.000 1.873 295 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 295 A C 1.925 179.427 177.584 -0.136 0.000 1.193 295 A CA 1.464 53.468 52.037 -0.055 0.000 0.629 295 A CB -0.319 18.653 19.000 -0.047 0.000 0.826 295 A HN 0.117 nan 8.150 nan 0.000 0.447 296 E N -1.780 118.280 120.200 -0.233 0.000 2.481 296 E HA 0.154 4.503 4.350 -0.001 0.000 0.195 296 E C -0.792 175.258 176.600 -0.916 0.000 1.047 296 E CA 0.241 56.304 56.400 -0.562 0.000 0.867 296 E CB 0.084 29.345 29.700 -0.732 0.000 0.858 296 E HN 0.620 nan 8.360 nan 0.000 0.513 297 F N 0.072 119.884 119.950 -0.230 0.000 2.626 297 F HA 0.291 4.818 4.527 -0.001 0.000 0.311 297 F C -2.229 173.436 175.800 -0.226 0.000 1.088 297 F CA -2.646 55.126 58.000 -0.379 0.000 0.949 297 F CB 1.427 39.855 39.000 -0.954 0.000 1.322 297 F HN -0.296 nan 8.300 nan 0.000 0.461 298 P HA 0.177 nan 4.420 nan 0.000 0.237 298 P C -0.905 176.451 177.300 0.093 0.000 1.788 298 P CA 0.280 63.413 63.100 0.056 0.000 1.061 298 P CB 0.876 32.620 31.700 0.074 0.000 1.967 299 V N 1.076 121.041 119.914 0.085 0.000 2.851 299 V HA 0.383 4.502 4.120 -0.001 0.000 0.307 299 V C -0.793 175.352 176.094 0.085 0.000 1.129 299 V CA -0.530 61.842 62.300 0.119 0.000 0.932 299 V CB 2.633 34.572 31.823 0.192 0.000 1.024 299 V HN 0.227 nan 8.190 nan 0.000 0.426 300 S N 5.584 121.328 115.700 0.073 0.000 2.577 300 S HA 0.469 4.939 4.470 -0.001 0.000 0.294 300 S C 0.780 175.412 174.600 0.052 0.000 1.161 300 S CA -0.501 57.726 58.200 0.045 0.000 1.143 300 S CB 0.558 63.771 63.200 0.022 0.000 0.991 300 S HN 0.594 nan 8.310 nan 0.000 0.475 301 I N 3.226 123.834 120.570 0.063 0.000 2.439 301 I HA -0.099 4.071 4.170 -0.001 0.000 0.251 301 I C 2.696 178.818 176.117 0.010 0.000 1.139 301 I CA 1.333 62.684 61.300 0.084 0.000 1.438 301 I CB -0.274 37.812 38.000 0.143 0.000 1.085 301 I HN 0.681 nan 8.210 nan 0.000 0.427 302 T N -1.607 112.925 114.554 -0.037 0.000 2.821 302 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 302 T C 2.017 176.663 174.700 -0.091 0.000 1.046 302 T CA 1.066 63.098 62.100 -0.112 0.000 1.139 302 T CB -1.013 67.788 68.868 -0.111 0.000 0.871 302 T HN 0.402 nan 8.240 nan 0.000 0.454 303 G N 0.808 109.581 108.800 -0.046 0.000 2.448 303 G HA2 0.017 3.976 3.960 -0.001 0.000 0.218 303 G HA3 0.017 3.976 3.960 -0.001 0.000 0.218 303 G C 1.558 176.455 174.900 -0.004 0.000 1.135 303 G CA 0.551 45.633 45.100 -0.029 0.000 0.784 303 G HN 0.462 nan 8.290 nan 0.000 0.543 304 M N -0.163 119.445 119.600 0.013 0.000 2.064 304 M HA 0.119 4.599 4.480 -0.001 0.000 0.260 304 M C 2.456 178.772 176.300 0.026 0.000 1.073 304 M CA 0.912 56.236 55.300 0.039 0.000 1.124 304 M CB -0.515 32.128 32.600 0.072 0.000 1.326 304 M HN 0.104 nan 8.290 nan 0.000 0.410 305 L N 0.656 121.875 121.223 -0.006 0.000 1.976 305 L HA -0.320 4.019 4.340 -0.001 0.000 0.223 305 L C 2.527 179.385 176.870 -0.020 0.000 1.081 305 L CA 1.944 56.755 54.840 -0.048 0.000 0.784 305 L CB -0.438 41.477 42.059 -0.241 0.000 0.896 305 L HN 0.440 nan 8.230 nan 0.000 0.438 306 M N -1.101 118.481 119.600 -0.031 0.000 2.267 306 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 306 M C 1.715 178.052 176.300 0.062 0.000 1.063 306 M CA 1.378 56.692 55.300 0.024 0.000 1.090 306 M CB -1.378 31.203 32.600 -0.033 0.000 1.392 306 M HN 0.270 nan 8.290 nan 0.000 0.422 307 D N 0.850 121.272 120.400 0.038 0.000 2.097 307 D HA -0.015 4.625 4.640 -0.001 0.000 0.197 307 D C 2.118 178.446 176.300 0.048 0.000 0.984 307 D CA 1.691 55.719 54.000 0.046 0.000 0.826 307 D CB -0.131 40.692 40.800 0.039 0.000 0.973 307 D HN 0.317 nan 8.370 nan 0.000 0.460 308 A N 0.513 123.361 122.820 0.046 0.000 1.940 308 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 308 A C 2.366 179.977 177.584 0.045 0.000 1.176 308 A CA 0.987 53.053 52.037 0.048 0.000 0.631 308 A CB -0.711 18.324 19.000 0.058 0.000 0.814 308 A HN 0.208 nan 8.150 nan 0.000 0.446 309 I N -0.388 120.212 120.570 0.050 0.000 2.133 309 I HA -0.260 3.910 4.170 -0.001 0.000 0.238 309 I C 2.513 178.654 176.117 0.040 0.000 1.074 309 I CA 1.702 63.033 61.300 0.051 0.000 1.342 309 I CB -0.512 37.533 38.000 0.075 0.000 1.053 309 I HN 0.423 nan 8.210 nan 0.000 0.404 310 E N 0.884 121.117 120.200 0.054 0.000 2.171 310 E HA -0.270 4.080 4.350 -0.001 0.000 0.197 310 E C 2.181 178.792 176.600 0.018 0.000 0.997 310 E CA 1.442 57.861 56.400 0.031 0.000 0.810 310 E CB -0.252 29.481 29.700 0.055 0.000 0.738 310 E HN 0.567 nan 8.360 nan 0.000 0.467 311 A N 1.237 124.073 122.820 0.026 0.000 1.930 311 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 311 A C 2.075 179.669 177.584 0.016 0.000 1.176 311 A CA 0.621 52.670 52.037 0.021 0.000 0.632 311 A CB -0.131 18.884 19.000 0.026 0.000 0.819 311 A HN 0.024 nan 8.150 nan 0.000 0.445 312 R N -1.063 119.448 120.500 0.019 0.000 2.075 312 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 312 R C 1.935 178.238 176.300 0.005 0.000 1.126 312 R CA 1.216 57.325 56.100 0.015 0.000 0.963 312 R CB -0.573 29.739 30.300 0.020 0.000 0.858 312 R HN 0.408 nan 8.270 nan 0.000 0.435 313 L N 1.396 122.620 121.223 0.000 0.000 2.051 313 L HA -0.270 4.070 4.340 -0.001 0.000 0.214 313 L C 2.280 179.143 176.870 -0.013 0.000 1.076 313 L CA 1.863 56.695 54.840 -0.013 0.000 0.758 313 L CB -0.421 41.622 42.059 -0.027 0.000 0.890 313 L HN 0.186 nan 8.230 nan 0.000 0.433 314 Q N -1.585 118.211 119.800 -0.007 0.000 2.033 314 Q HA -0.190 4.150 4.340 -0.001 0.000 0.196 314 Q C 2.074 178.073 176.000 -0.003 0.000 0.970 314 Q CA 1.607 57.406 55.803 -0.006 0.000 0.828 314 Q CB -0.180 28.557 28.738 -0.002 0.000 0.895 314 Q HN 0.702 nan 8.270 nan 0.000 0.440 315 Q N 0.519 120.320 119.800 0.002 0.000 1.813 315 Q HA -0.151 4.188 4.340 -0.001 0.000 0.261 315 Q C 0.399 176.399 176.000 0.001 0.000 0.975 315 Q CA 0.863 56.668 55.803 0.003 0.000 0.881 315 Q CB -0.092 28.651 28.738 0.007 0.000 0.924 315 Q HN 0.240 nan 8.270 nan 0.000 0.425 316 Q N 0.000 119.802 119.800 0.003 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 316 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 316 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481