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 2v5k_1_A DATA FIRST_RESID -8 DATA SEQUENCE TENLYFQGAM ENSFKAALKA GRPQIGLWLG LSSSYSAELL AGAGFDWLLI DATA SEQUENCE DGEHAPNNVQ TVLTQLQAIA PYPSQPVVRP SWNDPVQIKQ LLDVGTQTLL DATA SEQUENCE VPMVQNADEA REAVRATRYP PAGIRGVGSA LARASRWNRI PDYLQKANDQ DATA SEQUENCE MCVLVQIETR EAMKNLPQIL DVEGVDGVFI GPADLSADMG YAGNPQHPEV DATA SEQUENCE QAAIEQAIVQ IRESGKAPGI LIANEQLAKR YLELGALFVA VGVDTTLLAR DATA SEQUENCE AAEALAARFG A 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.706 174.700 0.010 0.000 1.109 -8 T CA 0.000 62.109 62.100 0.015 0.000 1.349 -8 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 -7 E N 2.366 122.574 120.200 0.014 0.000 2.047 -7 E HA -0.063 4.287 4.350 0.000 0.000 0.191 -7 E C 1.679 178.339 176.600 0.101 0.000 0.987 -7 E CA 1.143 57.534 56.400 -0.016 0.000 0.799 -7 E CB -0.284 29.476 29.700 0.100 0.000 0.752 -7 E HN 0.422 nan 8.360 nan 0.000 0.449 -6 N N 1.309 120.124 118.700 0.191 0.000 2.036 -6 N HA -0.175 4.565 4.740 0.000 0.000 0.195 -6 N C 2.139 177.738 175.510 0.149 0.000 1.037 -6 N CA 0.907 54.089 53.050 0.219 0.000 0.855 -6 N CB -0.675 37.897 38.487 0.141 0.000 1.033 -6 N HN 0.135 nan 8.380 nan 0.000 0.423 -5 L N -0.419 120.852 121.223 0.080 0.000 2.079 -5 L HA -0.205 4.135 4.340 0.000 0.000 0.210 -5 L C 2.342 179.217 176.870 0.007 0.000 1.081 -5 L CA 1.193 56.058 54.840 0.042 0.000 0.752 -5 L CB -0.435 41.642 42.059 0.031 0.000 0.896 -5 L HN 0.213 nan 8.230 nan 0.000 0.433 -4 Y N -0.361 119.853 120.300 -0.144 0.000 2.200 -4 Y HA -0.272 4.278 4.550 0.000 0.000 0.290 -4 Y C 2.145 177.928 175.900 -0.196 0.000 1.137 -4 Y CA 1.483 59.438 58.100 -0.242 0.000 1.163 -4 Y CB -0.231 37.969 38.460 -0.434 0.000 0.988 -4 Y HN -0.015 nan 8.280 nan 0.000 0.518 -3 F N 0.735 120.699 119.950 0.024 0.000 2.128 -3 F HA -0.121 4.406 4.527 0.000 0.000 0.295 -3 F C 2.264 178.007 175.800 -0.096 0.000 1.100 -3 F CA 1.470 59.445 58.000 -0.043 0.000 1.260 -3 F CB -1.108 37.962 39.000 0.116 0.000 1.009 -3 F HN 0.051 nan 8.300 nan 0.000 0.476 -2 Q N -0.312 119.564 119.800 0.127 0.000 2.547 -2 Q HA 0.028 4.369 4.340 0.000 0.000 0.217 -2 Q C 1.504 177.498 176.000 -0.011 0.000 0.978 -2 Q CA 0.737 56.576 55.803 0.059 0.000 0.962 -2 Q CB -0.439 28.335 28.738 0.060 0.000 0.990 -2 Q HN 0.518 nan 8.270 nan 0.000 0.538 -1 G N -1.372 107.375 108.800 -0.088 0.000 3.738 -1 G HA2 0.240 4.200 3.960 0.000 0.000 0.241 -1 G HA3 0.240 4.200 3.960 0.000 0.000 0.241 -1 G C 1.005 175.791 174.900 -0.190 0.000 1.068 -1 G CA 0.368 45.397 45.100 -0.119 0.000 0.899 -1 G HN 0.273 nan 8.290 nan 0.000 0.519 0 A N 0.957 123.604 122.820 -0.287 0.000 1.902 0 A HA -0.007 4.314 4.320 0.000 0.000 0.217 0 A C 2.212 179.738 177.584 -0.096 0.000 1.181 0 A CA 2.182 54.035 52.037 -0.307 0.000 0.623 0 A CB -0.314 18.513 19.000 -0.290 0.000 0.818 0 A HN 0.364 nan 8.150 nan 0.000 0.443 1 M N 0.354 119.955 119.600 0.002 0.000 2.108 1 M HA -0.089 4.391 4.480 0.000 0.000 0.261 1 M C 0.907 177.216 176.300 0.015 0.000 1.066 1 M CA 1.586 56.913 55.300 0.046 0.000 1.107 1 M CB -0.581 32.050 32.600 0.052 0.000 1.356 1 M HN 0.469 nan 8.290 nan 0.000 0.406 2 E N 1.287 121.484 120.200 -0.005 0.000 2.366 2 E HA -0.023 4.327 4.350 0.000 0.000 0.266 2 E C -0.595 176.006 176.600 0.003 0.000 1.015 2 E CA 0.042 56.438 56.400 -0.006 0.000 0.906 2 E CB 0.012 29.705 29.700 -0.011 0.000 0.979 2 E HN 0.244 nan 8.360 nan 0.000 0.443 3 N N 3.686 122.389 118.700 0.005 0.000 2.521 3 N HA 0.068 4.809 4.740 0.000 0.000 0.236 3 N C -0.262 175.269 175.510 0.035 0.000 1.067 3 N CA 0.033 53.098 53.050 0.024 0.000 0.939 3 N CB 0.736 39.233 38.487 0.017 0.000 1.201 3 N HN 0.437 nan 8.380 nan 0.000 0.511 4 S N 2.679 118.413 115.700 0.056 0.000 2.387 4 S HA -0.084 4.386 4.470 0.000 0.000 0.226 4 S C 1.418 176.059 174.600 0.069 0.000 1.026 4 S CA 0.374 58.606 58.200 0.054 0.000 0.972 4 S CB -0.256 62.985 63.200 0.068 0.000 0.814 4 S HN 0.688 nan 8.310 nan 0.000 0.477 5 F N 2.652 122.579 119.950 -0.038 0.000 2.075 5 F HA -0.120 4.408 4.527 0.000 0.000 0.297 5 F C 2.276 178.005 175.800 -0.119 0.000 1.113 5 F CA 1.811 59.763 58.000 -0.079 0.000 1.218 5 F CB -0.275 38.656 39.000 -0.116 0.000 0.984 5 F HN 0.022 nan 8.300 nan 0.000 0.472 6 K N 0.318 120.723 120.400 0.008 0.000 2.063 6 K HA -0.200 4.121 4.320 0.000 0.000 0.208 6 K C 2.204 178.717 176.600 -0.145 0.000 1.048 6 K CA 1.322 57.549 56.287 -0.100 0.000 0.928 6 K CB -0.484 32.002 32.500 -0.022 0.000 0.713 6 K HN 0.354 nan 8.250 nan 0.000 0.442 7 A N 0.962 123.727 122.820 -0.092 0.000 1.902 7 A HA -0.109 4.211 4.320 0.000 0.000 0.217 7 A C 2.316 179.833 177.584 -0.111 0.000 1.181 7 A CA 1.902 53.891 52.037 -0.080 0.000 0.623 7 A CB -0.774 18.201 19.000 -0.043 0.000 0.818 7 A HN 0.498 nan 8.150 nan 0.000 0.443 8 A N -0.365 122.365 122.820 -0.151 0.000 1.898 8 A HA 0.004 4.324 4.320 0.000 0.000 0.216 8 A C 2.167 179.623 177.584 -0.213 0.000 1.181 8 A CA 1.370 53.310 52.037 -0.161 0.000 0.620 8 A CB -0.543 18.362 19.000 -0.159 0.000 0.819 8 A HN 0.461 nan 8.150 nan 0.000 0.442 9 L N -0.574 120.437 121.223 -0.354 0.000 2.046 9 L HA -0.192 4.149 4.340 0.000 0.000 0.208 9 L C 2.501 179.275 176.870 -0.159 0.000 1.077 9 L CA 1.408 56.062 54.840 -0.310 0.000 0.747 9 L CB -0.478 41.308 42.059 -0.455 0.000 0.896 9 L HN 0.330 nan 8.230 nan 0.000 0.432 10 K N 0.209 120.526 120.400 -0.138 0.000 2.097 10 K HA -0.112 4.209 4.320 0.000 0.000 0.206 10 K C 1.891 178.455 176.600 -0.061 0.000 1.049 10 K CA 1.447 57.684 56.287 -0.083 0.000 0.933 10 K CB -0.286 32.171 32.500 -0.070 0.000 0.717 10 K HN 0.264 nan 8.250 nan 0.000 0.442 11 A N 0.323 123.104 122.820 -0.065 0.000 2.238 11 A HA 0.228 4.549 4.320 0.000 0.000 0.208 11 A C 1.297 178.861 177.584 -0.035 0.000 1.177 11 A CA 0.885 52.896 52.037 -0.043 0.000 0.804 11 A CB -0.321 18.655 19.000 -0.040 0.000 0.823 11 A HN 0.384 nan 8.150 nan 0.000 0.482 12 G N -0.263 108.512 108.800 -0.042 0.000 2.176 12 G HA2 -0.279 3.682 3.960 0.000 0.000 0.252 12 G HA3 -0.279 3.682 3.960 0.000 0.000 0.252 12 G C 0.155 175.046 174.900 -0.015 0.000 1.024 12 G CA 0.231 45.317 45.100 -0.024 0.000 0.755 12 G HN 0.628 nan 8.290 nan 0.000 0.507 13 R N 0.654 121.136 120.500 -0.030 0.000 2.248 13 R HA 0.335 4.676 4.340 0.000 0.000 0.328 13 R C -2.419 173.884 176.300 0.004 0.000 1.067 13 R CA -1.589 54.505 56.100 -0.010 0.000 0.924 13 R CB 0.660 30.950 30.300 -0.017 0.000 1.013 13 R HN 0.132 nan 8.270 nan 0.000 0.454 14 P HA -0.031 nan 4.420 nan 0.000 0.268 14 P C -0.826 176.563 177.300 0.148 0.000 1.204 14 P CA 0.148 63.306 63.100 0.097 0.000 0.768 14 P CB 0.699 32.461 31.700 0.104 0.000 0.842 15 Q N 2.816 122.759 119.800 0.239 0.000 2.333 15 Q HA 0.408 4.748 4.340 0.000 0.000 0.268 15 Q C -0.403 176.016 176.000 0.697 0.000 1.007 15 Q CA -0.643 55.403 55.803 0.406 0.000 0.810 15 Q CB 1.854 30.782 28.738 0.316 0.000 1.264 15 Q HN 0.375 nan 8.270 nan 0.000 0.452 16 I N 1.854 122.769 120.570 0.575 0.000 2.342 16 I HA 0.454 4.624 4.170 0.000 0.000 0.291 16 I C 0.793 177.154 176.117 0.406 0.000 1.010 16 I CA -0.151 61.446 61.300 0.496 0.000 1.308 16 I CB 0.773 38.954 38.000 0.301 0.000 1.400 16 I HN 0.510 nan 8.210 nan 0.000 0.488 17 G N 5.875 114.672 108.800 -0.005 0.000 2.473 17 G HA2 0.664 4.625 3.960 0.000 0.000 0.321 17 G HA3 0.664 4.625 3.960 0.000 0.000 0.321 17 G C -1.650 172.821 174.900 -0.715 0.000 1.200 17 G CA -0.470 44.014 45.100 -1.027 0.000 0.963 17 G HN 0.425 nan 8.290 nan 0.000 0.483 18 L N 0.800 121.428 121.223 -0.991 0.000 2.365 18 L HA 0.581 4.921 4.340 0.000 0.000 0.273 18 L C -0.594 175.989 176.870 -0.478 0.000 1.000 18 L CA -1.059 53.249 54.840 -0.887 0.000 0.819 18 L CB 1.671 42.847 42.059 -1.471 0.000 1.284 18 L HN 0.635 nan 8.230 nan 0.000 0.418 19 W N 6.725 127.759 121.300 -0.443 0.000 2.272 19 W HA 0.342 5.002 4.660 0.000 0.000 0.318 19 W C -1.114 175.277 176.519 -0.213 0.000 1.255 19 W CA -0.551 56.633 57.345 -0.268 0.000 1.200 19 W CB 1.248 30.616 29.460 -0.154 0.000 1.170 19 W HN 0.370 nan 8.180 nan 0.000 0.549 20 L N 5.495 126.619 121.223 -0.166 0.000 2.301 20 L HA 0.295 4.635 4.340 0.000 0.000 0.278 20 L C 1.095 177.950 176.870 -0.025 0.000 1.022 20 L CA -0.196 54.585 54.840 -0.099 0.000 0.854 20 L CB 0.897 42.865 42.059 -0.152 0.000 1.226 20 L HN 0.679 nan 8.230 nan 0.000 0.429 21 G N 2.523 111.368 108.800 0.076 0.000 3.159 21 G HA2 0.128 4.088 3.960 0.000 0.000 0.232 21 G HA3 0.128 4.088 3.960 0.000 0.000 0.232 21 G C 1.088 176.021 174.900 0.055 0.000 1.116 21 G CA -0.129 45.029 45.100 0.097 0.000 0.767 21 G HN 0.501 nan 8.290 nan 0.000 0.547 22 L N 0.474 121.715 121.223 0.029 0.000 2.465 22 L HA 0.045 4.386 4.340 0.000 0.000 0.224 22 L C 1.390 178.275 176.870 0.026 0.000 1.145 22 L CA 0.433 55.289 54.840 0.027 0.000 0.834 22 L CB -0.126 41.945 42.059 0.020 0.000 0.944 22 L HN 0.175 nan 8.230 nan 0.000 0.451 23 S N -0.326 115.383 115.700 0.016 0.000 3.682 23 S HA -0.177 4.293 4.470 0.000 0.000 0.354 23 S C 0.228 174.841 174.600 0.022 0.000 1.034 23 S CA 0.871 59.080 58.200 0.015 0.000 1.084 23 S CB -1.453 61.760 63.200 0.023 0.000 0.903 23 S HN 0.548 nan 8.310 nan 0.000 0.470 24 S N 0.251 115.967 115.700 0.025 0.000 2.614 24 S HA 0.635 5.105 4.470 0.000 0.000 0.288 24 S C 0.987 175.620 174.600 0.054 0.000 1.137 24 S CA 0.055 58.286 58.200 0.051 0.000 0.992 24 S CB 1.666 64.912 63.200 0.077 0.000 1.026 24 S HN 0.692 nan 8.310 nan 0.000 0.486 25 S N 4.126 119.868 115.700 0.070 0.000 2.447 25 S HA -0.108 4.362 4.470 0.000 0.000 0.233 25 S C 1.427 176.094 174.600 0.112 0.000 1.006 25 S CA 0.678 58.922 58.200 0.073 0.000 0.957 25 S CB -0.603 62.644 63.200 0.078 0.000 0.773 25 S HN 0.825 nan 8.310 nan 0.000 0.507 26 Y N 3.453 123.751 120.300 -0.003 0.000 2.153 26 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 26 Y C 2.856 178.747 175.900 -0.016 0.000 1.119 26 Y CA 1.368 59.467 58.100 -0.002 0.000 1.116 26 Y CB -0.828 37.634 38.460 0.003 0.000 1.004 26 Y HN 0.436 nan 8.280 nan 0.000 0.501 27 S N 0.318 116.026 115.700 0.013 0.000 2.399 27 S HA -0.158 4.312 4.470 0.000 0.000 0.231 27 S C 2.214 176.747 174.600 -0.111 0.000 1.022 27 S CA 0.855 59.004 58.200 -0.086 0.000 0.983 27 S CB -1.040 62.153 63.200 -0.012 0.000 0.803 27 S HN 0.479 nan 8.310 nan 0.000 0.480 28 A N 1.995 124.770 122.820 -0.075 0.000 1.908 28 A HA -0.163 4.157 4.320 0.000 0.000 0.218 28 A C 2.221 179.704 177.584 -0.168 0.000 1.181 28 A CA 1.764 53.740 52.037 -0.102 0.000 0.627 28 A CB -0.936 18.027 19.000 -0.061 0.000 0.818 28 A HN 0.737 nan 8.150 nan 0.000 0.445 29 E N -0.307 119.790 120.200 -0.171 0.000 2.047 29 E HA -0.179 4.172 4.350 0.000 0.000 0.191 29 E C 1.994 178.358 176.600 -0.392 0.000 0.987 29 E CA 1.117 57.358 56.400 -0.265 0.000 0.799 29 E CB -0.264 29.376 29.700 -0.101 0.000 0.752 29 E HN 0.578 nan 8.360 nan 0.000 0.449 30 L N 0.643 121.682 121.223 -0.307 0.000 2.013 30 L HA -0.220 4.120 4.340 0.000 0.000 0.212 30 L C 2.317 179.057 176.870 -0.217 0.000 1.073 30 L CA 1.446 56.129 54.840 -0.261 0.000 0.753 30 L CB -0.151 41.753 42.059 -0.258 0.000 0.890 30 L HN 0.266 nan 8.230 nan 0.000 0.432 31 L N -0.564 120.545 121.223 -0.189 0.000 2.291 31 L HA -0.062 4.278 4.340 0.000 0.000 0.214 31 L C 2.669 179.461 176.870 -0.130 0.000 1.120 31 L CA 0.624 55.394 54.840 -0.117 0.000 0.799 31 L CB -0.630 41.364 42.059 -0.108 0.000 0.925 31 L HN 0.332 nan 8.230 nan 0.000 0.446 32 A N 0.195 122.829 122.820 -0.311 0.000 2.067 32 A HA -0.062 4.258 4.320 0.000 0.000 0.219 32 A C 2.204 179.544 177.584 -0.406 0.000 1.158 32 A CA 1.459 53.255 52.037 -0.401 0.000 0.661 32 A CB -0.739 17.867 19.000 -0.657 0.000 0.801 32 A HN 0.426 nan 8.150 nan 0.000 0.452 33 G N -1.600 106.961 108.800 -0.397 0.000 3.042 33 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 33 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 33 G C 1.232 176.149 174.900 0.028 0.000 1.166 33 G CA 0.774 45.841 45.100 -0.055 0.000 0.767 33 G HN 0.637 nan 8.290 nan 0.000 0.546 34 A N -0.298 122.540 122.820 0.030 0.000 2.123 34 A HA 0.471 4.792 4.320 0.000 0.000 0.214 34 A C 1.948 179.501 177.584 -0.053 0.000 1.152 34 A CA 1.459 53.522 52.037 0.044 0.000 0.728 34 A CB -0.207 18.891 19.000 0.164 0.000 0.814 34 A HN 1.403 nan 8.150 nan 0.000 0.464 35 G N -2.405 106.383 108.800 -0.019 0.000 2.168 35 G HA2 -0.165 3.795 3.960 0.000 0.000 0.197 35 G HA3 -0.165 3.795 3.960 0.000 0.000 0.197 35 G C -0.053 174.746 174.900 -0.168 0.000 0.997 35 G CA -0.216 44.825 45.100 -0.098 0.000 0.658 35 G HN 0.248 nan 8.290 nan 0.000 0.513 36 F N 1.664 121.633 119.950 0.032 0.000 2.459 36 F HA 0.349 4.877 4.527 0.000 0.000 0.346 36 F C 1.605 177.474 175.800 0.114 0.000 1.128 36 F CA 0.093 58.117 58.000 0.041 0.000 1.268 36 F CB 0.634 39.610 39.000 -0.039 0.000 1.161 36 F HN -0.055 nan 8.300 nan 0.000 0.583 37 D N 1.395 122.019 120.400 0.374 0.000 2.144 37 D HA -0.122 4.518 4.640 0.000 0.000 0.200 37 D C 0.070 176.700 176.300 0.550 0.000 0.978 37 D CA 1.421 55.677 54.000 0.427 0.000 0.833 37 D CB 0.106 41.196 40.800 0.483 0.000 0.961 37 D HN 0.476 nan 8.370 nan 0.000 0.470 38 W N 0.134 121.602 121.300 0.279 0.000 3.167 38 W HA 0.602 5.262 4.660 0.000 0.000 0.324 38 W C -2.013 174.537 176.519 0.050 0.000 1.230 38 W CA -1.055 56.375 57.345 0.141 0.000 1.184 38 W CB 0.424 29.945 29.460 0.102 0.000 1.414 38 W HN -0.366 nan 8.180 nan 0.000 0.551 39 L N 3.917 125.156 121.223 0.026 0.000 2.385 39 L HA 0.432 4.772 4.340 0.000 0.000 0.273 39 L C -0.458 176.290 176.870 -0.202 0.000 0.990 39 L CA -1.070 53.644 54.840 -0.210 0.000 0.821 39 L CB 2.191 44.160 42.059 -0.149 0.000 1.279 39 L HN 0.333 nan 8.230 nan 0.000 0.412 40 L N 5.234 126.209 121.223 -0.413 0.000 2.255 40 L HA 0.489 4.829 4.340 0.000 0.000 0.289 40 L C -0.373 176.174 176.870 -0.539 0.000 1.046 40 L CA -0.217 54.301 54.840 -0.538 0.000 0.816 40 L CB 1.120 42.514 42.059 -1.107 0.000 1.197 40 L HN 0.571 nan 8.230 nan 0.000 0.427 41 I N 4.863 125.219 120.570 -0.356 0.000 2.308 41 I HA 0.076 4.246 4.170 0.000 0.000 0.293 41 I C 0.174 176.130 176.117 -0.269 0.000 1.078 41 I CA -0.125 61.019 61.300 -0.260 0.000 1.292 41 I CB 0.695 38.600 38.000 -0.159 0.000 1.423 41 I HN 0.485 nan 8.210 nan 0.000 0.493 42 D N 5.725 125.978 120.400 -0.245 0.000 2.365 42 D HA 0.187 4.827 4.640 0.000 0.000 0.237 42 D C 0.977 177.255 176.300 -0.038 0.000 1.190 42 D CA -0.150 53.761 54.000 -0.147 0.000 0.867 42 D CB 1.534 42.333 40.800 -0.002 0.000 1.050 42 D HN 0.675 nan 8.370 nan 0.000 0.491 43 G N 3.099 111.874 108.800 -0.042 0.000 3.088 43 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 43 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 43 G C 1.004 175.905 174.900 0.001 0.000 1.159 43 G CA -0.158 44.933 45.100 -0.016 0.000 0.760 43 G HN 0.521 nan 8.290 nan 0.000 0.550 44 E N -0.472 119.733 120.200 0.008 0.000 2.132 44 E HA 0.016 4.366 4.350 0.000 0.000 0.193 44 E C 1.064 177.543 176.600 -0.201 0.000 0.951 44 E CA 0.158 56.514 56.400 -0.074 0.000 0.843 44 E CB 0.223 29.896 29.700 -0.045 0.000 0.807 44 E HN 0.381 nan 8.360 nan 0.000 0.467 45 H N -1.124 118.021 119.070 0.125 0.000 2.784 45 H HA 0.432 4.988 4.556 0.000 0.000 0.273 45 H C -0.481 174.909 175.328 0.104 0.000 1.112 45 H CA 0.361 56.480 56.048 0.119 0.000 1.162 45 H CB 1.292 31.142 29.762 0.147 0.000 1.586 45 H HN 0.055 nan 8.280 nan 0.000 0.548 46 A N 1.743 124.659 122.820 0.161 0.000 2.380 46 A HA 0.486 4.806 4.320 0.000 0.000 0.315 46 A C -2.325 175.297 177.584 0.063 0.000 1.101 46 A CA -1.670 50.434 52.037 0.112 0.000 0.771 46 A CB 1.391 20.452 19.000 0.102 0.000 1.287 46 A HN -0.114 nan 8.150 nan 0.000 0.436 47 P HA 0.104 nan 4.420 nan 0.000 0.231 47 P C -0.844 176.471 177.300 0.025 0.000 1.756 47 P CA 0.125 63.246 63.100 0.035 0.000 0.990 47 P CB -0.392 31.328 31.700 0.034 0.000 1.973 48 N N 2.438 121.149 118.700 0.019 0.000 2.430 48 N HA 0.268 5.008 4.740 0.000 0.000 0.298 48 N C 0.281 175.795 175.510 0.008 0.000 1.130 48 N CA -0.212 52.843 53.050 0.008 0.000 0.894 48 N CB 1.630 40.113 38.487 -0.006 0.000 1.209 48 N HN 0.313 nan 8.380 nan 0.000 0.503 49 N N -1.913 116.790 118.700 0.005 0.000 3.229 49 N HA 0.242 4.982 4.740 0.000 0.000 0.315 49 N C 0.586 176.095 175.510 -0.002 0.000 1.520 49 N CA -0.683 52.370 53.050 0.005 0.000 0.769 49 N CB 0.024 38.519 38.487 0.013 0.000 1.766 49 N HN 0.037 nan 8.380 nan 0.000 0.618 50 V N 0.193 120.107 119.914 -0.002 0.000 2.392 50 V HA -0.247 3.873 4.120 0.000 0.000 0.249 50 V C 2.082 178.177 176.094 0.003 0.000 1.059 50 V CA 2.062 64.358 62.300 -0.006 0.000 1.051 50 V CB -0.958 30.862 31.823 -0.005 0.000 0.658 50 V HN 0.567 nan 8.190 nan 0.000 0.455 51 Q N 0.426 120.233 119.800 0.011 0.000 2.050 51 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 51 Q C 2.461 178.472 176.000 0.018 0.000 0.980 51 Q CA 2.357 58.171 55.803 0.019 0.000 0.840 51 Q CB -1.042 27.708 28.738 0.020 0.000 0.898 51 Q HN 0.838 nan 8.270 nan 0.000 0.424 52 T N -2.450 112.112 114.554 0.012 0.000 2.904 52 T HA -0.025 4.326 4.350 0.000 0.000 0.267 52 T C 1.916 176.618 174.700 0.003 0.000 1.059 52 T CA 0.877 62.984 62.100 0.011 0.000 1.137 52 T CB -0.542 68.332 68.868 0.010 0.000 0.879 52 T HN 0.030 nan 8.240 nan 0.000 0.467 53 V N 1.849 121.758 119.914 -0.008 0.000 2.287 53 V HA -0.106 4.014 4.120 0.000 0.000 0.248 53 V C 2.595 178.684 176.094 -0.007 0.000 1.053 53 V CA 1.845 64.132 62.300 -0.021 0.000 1.027 53 V CB -0.968 30.834 31.823 -0.036 0.000 0.646 53 V HN 0.481 nan 8.190 nan 0.000 0.447 54 L N 1.090 122.316 121.223 0.006 0.000 1.990 54 L HA -0.229 4.112 4.340 0.000 0.000 0.213 54 L C 2.706 179.600 176.870 0.040 0.000 1.072 54 L CA 3.099 57.954 54.840 0.025 0.000 0.755 54 L CB -1.258 40.825 42.059 0.040 0.000 0.889 54 L HN 0.611 nan 8.230 nan 0.000 0.432 55 T N -3.638 110.940 114.554 0.039 0.000 2.867 55 T HA -0.189 4.161 4.350 0.000 0.000 0.268 55 T C 1.799 176.525 174.700 0.044 0.000 1.057 55 T CA 1.400 63.529 62.100 0.049 0.000 1.136 55 T CB -0.520 68.376 68.868 0.046 0.000 0.874 55 T HN 0.586 nan 8.240 nan 0.000 0.466 56 Q N 0.674 120.489 119.800 0.024 0.000 2.079 56 Q HA 0.104 4.444 4.340 0.000 0.000 0.200 56 Q C 2.436 178.445 176.000 0.015 0.000 0.974 56 Q CA 1.270 57.079 55.803 0.011 0.000 0.840 56 Q CB -0.462 28.266 28.738 -0.017 0.000 0.898 56 Q HN 0.514 nan 8.270 nan 0.000 0.430 57 L N 0.482 121.715 121.223 0.016 0.000 2.042 57 L HA -0.261 4.079 4.340 0.000 0.000 0.210 57 L C 2.468 179.376 176.870 0.064 0.000 1.076 57 L CA 1.383 56.240 54.840 0.028 0.000 0.749 57 L CB -0.475 41.594 42.059 0.016 0.000 0.893 57 L HN 0.301 nan 8.230 nan 0.000 0.432 58 Q N -0.272 119.573 119.800 0.075 0.000 2.084 58 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 58 Q C 2.475 178.540 176.000 0.109 0.000 0.978 58 Q CA 1.611 57.473 55.803 0.099 0.000 0.844 58 Q CB -0.306 28.491 28.738 0.099 0.000 0.898 58 Q HN 0.572 nan 8.270 nan 0.000 0.426 59 A N 0.997 123.874 122.820 0.095 0.000 1.883 59 A HA -0.192 4.128 4.320 0.000 0.000 0.217 59 A C 2.019 179.696 177.584 0.155 0.000 1.186 59 A CA 1.372 53.474 52.037 0.108 0.000 0.624 59 A CB -0.643 18.394 19.000 0.062 0.000 0.822 59 A HN 0.324 nan 8.150 nan 0.000 0.444 60 I N -0.414 120.223 120.570 0.113 0.000 2.546 60 I HA -0.171 3.999 4.170 0.000 0.000 0.255 60 I C 2.866 179.131 176.117 0.248 0.000 1.163 60 I CA 0.590 61.974 61.300 0.139 0.000 1.457 60 I CB -0.311 37.719 38.000 0.051 0.000 1.092 60 I HN 0.359 nan 8.210 nan 0.000 0.434 61 A N 2.162 125.093 122.820 0.184 0.000 1.915 61 A HA -0.199 4.121 4.320 0.000 0.000 0.220 61 A C 0.145 177.822 177.584 0.154 0.000 1.198 61 A CA 2.247 54.380 52.037 0.160 0.000 0.647 61 A CB -2.129 16.961 19.000 0.150 0.000 0.825 61 A HN 0.361 nan 8.150 nan 0.000 0.456 62 P HA 0.074 nan 4.420 nan 0.000 0.241 62 P C -0.306 176.917 177.300 -0.127 0.000 1.191 62 P CA 0.409 63.492 63.100 -0.028 0.000 0.771 62 P CB -0.108 31.505 31.700 -0.146 0.000 0.929 63 Y N 0.988 121.319 120.300 0.051 0.000 2.354 63 Y HA 0.240 4.791 4.550 0.000 0.000 0.322 63 Y C -0.636 175.299 175.900 0.058 0.000 1.253 63 Y CA -2.122 56.008 58.100 0.049 0.000 1.272 63 Y CB -0.071 38.418 38.460 0.048 0.000 1.255 63 Y HN -0.186 nan 8.280 nan 0.000 0.500 64 P HA -0.044 nan 4.420 nan 0.000 0.223 64 P C -0.193 177.216 177.300 0.181 0.000 1.151 64 P CA 0.700 63.895 63.100 0.160 0.000 0.787 64 P CB 0.161 31.938 31.700 0.128 0.000 0.788 65 S N 1.445 117.271 115.700 0.210 0.000 2.549 65 S HA 0.119 4.589 4.470 0.000 0.000 0.283 65 S C 0.421 175.130 174.600 0.181 0.000 1.320 65 S CA -0.184 58.138 58.200 0.203 0.000 1.058 65 S CB 0.145 63.448 63.200 0.172 0.000 0.882 65 S HN 0.069 nan 8.310 nan 0.000 0.498 66 Q N 3.317 123.244 119.800 0.210 0.000 2.271 66 Q HA 0.399 4.739 4.340 0.000 0.000 0.258 66 Q C -2.447 173.603 176.000 0.083 0.000 0.936 66 Q CA -2.544 53.353 55.803 0.158 0.000 0.909 66 Q CB 1.127 29.998 28.738 0.221 0.000 1.253 66 Q HN 0.373 nan 8.270 nan 0.000 0.440 67 P HA 0.266 nan 4.420 nan 0.000 0.285 67 P C -0.700 176.503 177.300 -0.162 0.000 1.259 67 P CA -0.353 62.712 63.100 -0.058 0.000 0.794 67 P CB 1.211 32.884 31.700 -0.045 0.000 0.940 68 V N 3.912 123.715 119.914 -0.186 0.000 2.680 68 V HA 0.403 4.524 4.120 0.000 0.000 0.309 68 V C 0.065 176.020 176.094 -0.232 0.000 1.052 68 V CA -0.789 61.341 62.300 -0.283 0.000 0.908 68 V CB 2.473 34.077 31.823 -0.365 0.000 1.001 68 V HN 0.269 nan 8.190 nan 0.000 0.431 69 V N 4.177 123.956 119.914 -0.225 0.000 2.540 69 V HA 0.544 4.664 4.120 0.000 0.000 0.302 69 V C -0.101 175.876 176.094 -0.195 0.000 1.035 69 V CA -0.814 61.368 62.300 -0.197 0.000 0.873 69 V CB 1.895 33.630 31.823 -0.146 0.000 0.992 69 V HN 0.868 nan 8.190 nan 0.000 0.428 70 R N 6.879 127.261 120.500 -0.196 0.000 2.215 70 R HA 0.447 4.787 4.340 0.000 0.000 0.336 70 R C -2.527 173.722 176.300 -0.084 0.000 0.996 70 R CA -1.661 54.355 56.100 -0.139 0.000 0.847 70 R CB 1.518 31.741 30.300 -0.129 0.000 1.127 70 R HN 0.465 nan 8.270 nan 0.000 0.465 71 P HA -0.018 nan 4.420 nan 0.000 0.272 71 P C 0.111 177.413 177.300 0.004 0.000 1.240 71 P CA -0.111 62.954 63.100 -0.060 0.000 0.791 71 P CB 1.163 32.795 31.700 -0.114 0.000 0.978 72 S N 0.292 116.024 115.700 0.054 0.000 2.447 72 S HA -0.005 4.465 4.470 0.000 0.000 0.233 72 S C 0.623 175.398 174.600 0.291 0.000 1.006 72 S CA 0.377 58.661 58.200 0.140 0.000 0.957 72 S CB -0.779 62.527 63.200 0.176 0.000 0.773 72 S HN 0.727 nan 8.310 nan 0.000 0.507 73 W N -0.332 120.950 121.300 -0.029 0.000 2.881 73 W HA 0.465 5.125 4.660 0.000 0.000 0.380 73 W C -1.580 174.931 176.519 -0.012 0.000 1.170 73 W CA -1.175 56.162 57.345 -0.014 0.000 1.171 73 W CB -0.071 29.382 29.460 -0.012 0.000 1.464 73 W HN -0.078 nan 8.180 nan 0.000 0.574 74 N N 2.360 121.059 118.700 -0.002 0.000 2.971 74 N HA 0.064 4.805 4.740 0.000 0.000 0.294 74 N C -1.144 173.926 175.510 -0.734 0.000 1.210 74 N CA 0.470 53.383 53.050 -0.228 0.000 1.157 74 N CB -0.586 37.900 38.487 -0.001 0.000 1.450 74 N HN 0.426 nan 8.380 nan 0.000 0.527 75 D N 1.944 121.692 120.400 -1.088 0.000 2.440 75 D HA 0.320 4.960 4.640 0.000 0.000 0.239 75 D C -1.728 174.212 176.300 -0.601 0.000 1.084 75 D CA -2.230 50.962 54.000 -1.348 0.000 0.843 75 D CB 1.761 41.487 40.800 -1.790 0.000 1.097 75 D HN 0.187 nan 8.370 nan 0.000 0.531 76 P HA -0.148 nan 4.420 nan 0.000 0.218 76 P C 1.473 178.665 177.300 -0.180 0.000 1.148 76 P CA 0.492 63.455 63.100 -0.227 0.000 0.822 76 P CB 0.505 32.115 31.700 -0.149 0.000 0.784 77 V N 0.693 120.504 119.914 -0.171 0.000 2.270 77 V HA -0.232 3.888 4.120 0.000 0.000 0.245 77 V C 3.018 179.045 176.094 -0.111 0.000 1.043 77 V CA 1.964 64.202 62.300 -0.103 0.000 1.014 77 V CB -1.423 30.368 31.823 -0.053 0.000 0.645 77 V HN 0.140 nan 8.190 nan 0.000 0.447 78 Q N -0.347 119.359 119.800 -0.156 0.000 2.084 78 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 78 Q C 2.259 178.174 176.000 -0.142 0.000 0.978 78 Q CA 2.030 57.751 55.803 -0.136 0.000 0.844 78 Q CB -0.187 28.450 28.738 -0.169 0.000 0.898 78 Q HN 0.648 nan 8.270 nan 0.000 0.426 79 I N 0.863 121.322 120.570 -0.185 0.000 2.163 79 I HA -0.338 3.832 4.170 0.000 0.000 0.243 79 I C 2.619 178.661 176.117 -0.124 0.000 1.085 79 I CA 1.566 62.770 61.300 -0.159 0.000 1.347 79 I CB -0.418 37.475 38.000 -0.179 0.000 1.044 79 I HN 0.250 nan 8.210 nan 0.000 0.408 80 K N 1.000 121.332 120.400 -0.113 0.000 2.059 80 K HA -0.293 4.027 4.320 0.000 0.000 0.212 80 K C 2.112 178.674 176.600 -0.065 0.000 1.050 80 K CA 1.967 58.204 56.287 -0.084 0.000 0.927 80 K CB -0.135 32.329 32.500 -0.061 0.000 0.714 80 K HN 0.399 nan 8.250 nan 0.000 0.447 81 Q N 0.288 120.052 119.800 -0.061 0.000 2.079 81 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 81 Q C 2.322 178.291 176.000 -0.051 0.000 0.974 81 Q CA 1.381 57.158 55.803 -0.044 0.000 0.840 81 Q CB -0.046 28.672 28.738 -0.033 0.000 0.898 81 Q HN 0.353 nan 8.270 nan 0.000 0.430 82 L N 0.395 121.577 121.223 -0.067 0.000 2.046 82 L HA -0.205 4.135 4.340 0.000 0.000 0.208 82 L C 2.300 179.125 176.870 -0.075 0.000 1.077 82 L CA 0.968 55.765 54.840 -0.071 0.000 0.747 82 L CB -0.462 41.545 42.059 -0.087 0.000 0.896 82 L HN 0.268 nan 8.230 nan 0.000 0.432 83 L N -0.580 120.594 121.223 -0.082 0.000 2.046 83 L HA -0.220 4.120 4.340 0.000 0.000 0.208 83 L C 2.184 179.014 176.870 -0.065 0.000 1.077 83 L CA 1.142 55.936 54.840 -0.077 0.000 0.747 83 L CB -0.715 41.286 42.059 -0.097 0.000 0.896 83 L HN 0.318 nan 8.230 nan 0.000 0.432 84 D N 0.013 120.375 120.400 -0.064 0.000 2.178 84 D HA -0.118 4.522 4.640 0.000 0.000 0.202 84 D C 2.107 178.332 176.300 -0.124 0.000 0.974 84 D CA 1.452 55.403 54.000 -0.082 0.000 0.841 84 D CB 0.042 40.811 40.800 -0.051 0.000 0.953 84 D HN 0.343 nan 8.370 nan 0.000 0.478 85 V N -2.855 117.008 119.914 -0.086 0.000 3.510 85 V HA 0.346 4.466 4.120 0.000 0.000 0.270 85 V C 1.420 177.458 176.094 -0.093 0.000 1.201 85 V CA 1.017 63.270 62.300 -0.078 0.000 1.166 85 V CB -0.102 31.704 31.823 -0.028 0.000 0.825 85 V HN 0.229 nan 8.190 nan 0.000 0.484 86 G N -0.758 107.981 108.800 -0.101 0.000 2.183 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.168 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.168 86 G C 0.109 174.977 174.900 -0.055 0.000 1.008 86 G CA -0.080 44.969 45.100 -0.085 0.000 0.677 86 G HN 0.589 nan 8.290 nan 0.000 0.498 87 T N 1.235 115.751 114.554 -0.063 0.000 2.853 87 T HA 0.377 4.727 4.350 0.000 0.000 0.298 87 T C 1.240 175.898 174.700 -0.071 0.000 0.978 87 T CA 0.726 62.782 62.100 -0.074 0.000 1.152 87 T CB 1.330 70.144 68.868 -0.090 0.000 0.914 87 T HN 0.429 nan 8.240 nan 0.000 0.539 88 Q N 1.027 120.783 119.800 -0.073 0.000 2.280 88 Q HA 0.124 4.465 4.340 0.000 0.000 0.244 88 Q C 0.049 175.992 176.000 -0.095 0.000 0.847 88 Q CA 0.273 56.035 55.803 -0.067 0.000 0.945 88 Q CB 0.951 29.668 28.738 -0.035 0.000 1.115 88 Q HN 0.521 nan 8.270 nan 0.000 0.513 89 T N 1.266 115.736 114.554 -0.140 0.000 2.847 89 T HA 0.523 4.873 4.350 0.000 0.000 0.291 89 T C -0.802 173.761 174.700 -0.228 0.000 0.998 89 T CA -0.360 61.618 62.100 -0.203 0.000 0.967 89 T CB 1.211 69.877 68.868 -0.337 0.000 0.954 89 T HN 0.019 nan 8.240 nan 0.000 0.441 90 L N 3.405 124.510 121.223 -0.198 0.000 2.346 90 L HA 0.617 4.957 4.340 0.000 0.000 0.276 90 L C -0.892 175.871 176.870 -0.180 0.000 1.006 90 L CA -1.224 53.509 54.840 -0.178 0.000 0.817 90 L CB 1.927 43.903 42.059 -0.138 0.000 1.272 90 L HN 0.407 nan 8.230 nan 0.000 0.421 91 L N 4.751 125.868 121.223 -0.177 0.000 2.277 91 L HA 0.436 4.776 4.340 0.000 0.000 0.284 91 L C -0.674 176.148 176.870 -0.079 0.000 1.028 91 L CA -0.229 54.526 54.840 -0.142 0.000 0.835 91 L CB 1.385 43.316 42.059 -0.213 0.000 1.215 91 L HN 0.225 nan 8.230 nan 0.000 0.425 92 V N 7.985 127.883 119.914 -0.028 0.000 2.364 92 V HA 0.443 4.563 4.120 0.000 0.000 0.272 92 V C -1.905 174.226 176.094 0.063 0.000 1.036 92 V CA -1.398 60.902 62.300 -0.001 0.000 0.880 92 V CB 0.889 32.704 31.823 -0.014 0.000 0.991 92 V HN 0.662 nan 8.190 nan 0.000 0.460 93 P HA 0.207 nan 4.420 nan 0.000 0.274 93 P C 0.253 177.643 177.300 0.150 0.000 1.231 93 P CA -0.221 62.964 63.100 0.142 0.000 0.790 93 P CB 0.573 32.366 31.700 0.155 0.000 0.951 94 M N -1.686 118.009 119.600 0.158 0.000 2.302 94 M HA -0.138 4.342 4.480 0.000 0.000 0.200 94 M C -0.848 175.526 176.300 0.124 0.000 0.366 94 M CA 0.502 55.886 55.300 0.140 0.000 0.440 94 M CB -2.660 30.023 32.600 0.138 0.000 1.475 94 M HN 0.069 nan 8.290 nan 0.000 0.905 95 V N 1.740 121.724 119.914 0.116 0.000 2.427 95 V HA 0.045 4.165 4.120 0.000 0.000 0.268 95 V C 1.576 177.720 176.094 0.083 0.000 1.046 95 V CA 0.063 62.420 62.300 0.095 0.000 0.970 95 V CB 1.422 33.296 31.823 0.085 0.000 1.001 95 V HN 0.448 nan 8.190 nan 0.000 0.476 96 Q N 3.321 123.164 119.800 0.073 0.000 2.391 96 Q HA 0.153 4.493 4.340 0.000 0.000 0.211 96 Q C 0.292 176.321 176.000 0.049 0.000 0.908 96 Q CA 0.413 56.252 55.803 0.061 0.000 0.920 96 Q CB 0.645 29.417 28.738 0.058 0.000 1.056 96 Q HN 1.025 nan 8.270 nan 0.000 0.523 97 N N -2.767 115.962 118.700 0.047 0.000 3.179 97 N HA 0.338 5.078 4.740 0.000 0.000 0.250 97 N C -0.016 175.515 175.510 0.035 0.000 1.507 97 N CA 0.051 53.123 53.050 0.038 0.000 0.883 97 N CB 0.078 38.585 38.487 0.033 0.000 1.435 97 N HN -0.182 nan 8.380 nan 0.000 0.532 98 A N -0.409 122.427 122.820 0.028 0.000 1.933 98 A HA -0.123 4.197 4.320 0.000 0.000 0.218 98 A C 1.182 178.778 177.584 0.020 0.000 1.175 98 A CA 1.831 53.881 52.037 0.023 0.000 0.628 98 A CB -0.937 18.074 19.000 0.018 0.000 0.814 98 A HN 0.716 nan 8.150 nan 0.000 0.444 99 D N -0.037 120.376 120.400 0.022 0.000 2.123 99 D HA -0.143 4.497 4.640 0.000 0.000 0.196 99 D C 1.931 178.244 176.300 0.021 0.000 0.992 99 D CA 1.570 55.582 54.000 0.020 0.000 0.833 99 D CB -0.373 40.441 40.800 0.023 0.000 0.954 99 D HN 0.662 nan 8.370 nan 0.000 0.455 100 E N 0.508 120.726 120.200 0.031 0.000 2.072 100 E HA -0.084 4.266 4.350 0.000 0.000 0.191 100 E C 2.120 178.734 176.600 0.023 0.000 0.985 100 E CA 0.875 57.297 56.400 0.035 0.000 0.801 100 E CB -0.042 29.692 29.700 0.055 0.000 0.750 100 E HN 0.188 nan 8.360 nan 0.000 0.452 101 A N 1.636 124.471 122.820 0.025 0.000 1.877 101 A HA -0.228 4.092 4.320 0.000 0.000 0.216 101 A C 2.120 179.705 177.584 0.002 0.000 1.186 101 A CA 1.606 53.653 52.037 0.018 0.000 0.620 101 A CB -0.476 18.540 19.000 0.026 0.000 0.822 101 A HN 0.070 nan 8.150 nan 0.000 0.443 102 R N -0.270 120.232 120.500 0.002 0.000 2.081 102 R HA -0.176 4.165 4.340 0.000 0.000 0.235 102 R C 2.086 178.376 176.300 -0.017 0.000 1.131 102 R CA 1.847 57.943 56.100 -0.006 0.000 0.960 102 R CB -0.270 30.030 30.300 -0.001 0.000 0.856 102 R HN 0.703 nan 8.270 nan 0.000 0.436 103 E N -0.302 119.889 120.200 -0.014 0.000 2.118 103 E HA -0.205 4.145 4.350 0.000 0.000 0.195 103 E C 1.912 178.482 176.600 -0.051 0.000 0.992 103 E CA 1.301 57.684 56.400 -0.028 0.000 0.804 103 E CB -0.119 29.570 29.700 -0.019 0.000 0.741 103 E HN 0.451 nan 8.360 nan 0.000 0.458 104 A N 0.768 123.560 122.820 -0.046 0.000 1.877 104 A HA -0.155 4.166 4.320 0.000 0.000 0.216 104 A C 2.508 180.050 177.584 -0.070 0.000 1.186 104 A CA 1.266 53.264 52.037 -0.065 0.000 0.620 104 A CB -0.714 18.260 19.000 -0.044 0.000 0.822 104 A HN 0.126 nan 8.150 nan 0.000 0.443 105 V N 0.093 119.975 119.914 -0.052 0.000 2.295 105 V HA -0.286 3.835 4.120 0.000 0.000 0.246 105 V C 2.645 178.698 176.094 -0.068 0.000 1.049 105 V CA 2.331 64.597 62.300 -0.057 0.000 1.024 105 V CB -0.838 30.961 31.823 -0.040 0.000 0.648 105 V HN 0.524 nan 8.190 nan 0.000 0.447 106 R N 0.055 120.520 120.500 -0.058 0.000 2.115 106 R HA -0.065 4.275 4.340 0.000 0.000 0.230 106 R C 2.366 178.619 176.300 -0.078 0.000 1.111 106 R CA 1.257 57.322 56.100 -0.058 0.000 0.976 106 R CB -0.563 29.713 30.300 -0.039 0.000 0.870 106 R HN 0.533 nan 8.270 nan 0.000 0.445 107 A N 0.802 123.569 122.820 -0.090 0.000 2.076 107 A HA -0.153 4.168 4.320 0.000 0.000 0.220 107 A C 2.066 179.567 177.584 -0.138 0.000 1.160 107 A CA 1.916 53.887 52.037 -0.111 0.000 0.653 107 A CB -0.554 18.369 19.000 -0.128 0.000 0.801 107 A HN 0.481 nan 8.150 nan 0.000 0.455 108 T N -3.592 110.876 114.554 -0.143 0.000 3.086 108 T HA 0.316 4.666 4.350 0.000 0.000 0.250 108 T C 0.638 175.194 174.700 -0.240 0.000 1.074 108 T CA -0.289 61.703 62.100 -0.179 0.000 0.988 108 T CB -0.018 68.762 68.868 -0.146 0.000 0.988 108 T HN 0.377 nan 8.240 nan 0.000 0.530 109 R N 0.377 120.752 120.500 -0.208 0.000 2.599 109 R HA 0.526 4.867 4.340 0.000 0.000 0.295 109 R C -1.307 174.895 176.300 -0.163 0.000 0.963 109 R CA -0.852 55.126 56.100 -0.202 0.000 0.883 109 R CB 1.142 31.380 30.300 -0.104 0.000 1.171 109 R HN 0.165 nan 8.270 nan 0.000 0.450 110 Y N 2.322 122.589 120.300 -0.054 0.000 2.457 110 Y HA 0.089 4.639 4.550 0.000 0.000 0.341 110 Y C -1.697 174.180 175.900 -0.039 0.000 1.240 110 Y CA -1.730 56.344 58.100 -0.044 0.000 1.437 110 Y CB -0.073 38.355 38.460 -0.053 0.000 1.328 110 Y HN 0.383 nan 8.280 nan 0.000 0.588 111 P HA -0.041 nan 4.420 nan 0.000 0.266 111 P C -1.779 175.553 177.300 0.053 0.000 1.193 111 P CA -0.633 62.510 63.100 0.071 0.000 0.770 111 P CB 0.256 31.987 31.700 0.052 0.000 0.836 112 P HA 0.072 nan 4.420 nan 0.000 0.245 112 P C 0.709 178.015 177.300 0.011 0.000 1.206 112 P CA 0.511 63.621 63.100 0.016 0.000 0.781 112 P CB 0.042 31.746 31.700 0.006 0.000 0.994 113 A N -0.391 122.436 122.820 0.012 0.000 2.167 113 A HA 0.463 4.783 4.320 0.000 0.000 0.214 113 A C 1.218 178.794 177.584 -0.012 0.000 1.151 113 A CA 1.078 53.113 52.037 -0.003 0.000 0.735 113 A CB -0.516 18.478 19.000 -0.010 0.000 0.802 113 A HN 0.382 nan 8.150 nan 0.000 0.467 114 G N -1.153 107.645 108.800 -0.004 0.000 2.578 114 G HA2 0.417 4.378 3.960 0.000 0.000 0.302 114 G HA3 0.417 4.378 3.960 0.000 0.000 0.302 114 G C -0.149 174.750 174.900 -0.001 0.000 1.243 114 G CA 0.024 45.113 45.100 -0.019 0.000 0.843 114 G HN 0.570 nan 8.290 nan 0.000 0.486 115 I N -1.943 118.616 120.570 -0.017 0.000 4.050 115 I HA 0.520 4.691 4.170 0.000 0.000 0.327 115 I C 0.705 176.823 176.117 0.001 0.000 1.473 115 I CA -0.487 60.813 61.300 -0.000 0.000 1.124 115 I CB 0.681 38.674 38.000 -0.012 0.000 1.129 115 I HN 0.229 nan 8.210 nan 0.000 0.428 116 R N 2.672 123.154 120.500 -0.031 0.000 2.486 116 R HA 0.216 4.557 4.340 0.000 0.000 0.303 116 R C 0.561 176.933 176.300 0.120 0.000 0.958 116 R CA 0.495 56.558 56.100 -0.062 0.000 1.077 116 R CB 0.343 30.433 30.300 -0.351 0.000 0.921 116 R HN 0.517 nan 8.270 nan 0.000 0.406 117 G N 2.690 111.546 108.800 0.093 0.000 2.442 117 G HA2 0.284 4.244 3.960 0.000 0.000 0.249 117 G HA3 0.284 4.244 3.960 0.000 0.000 0.249 117 G C -0.532 174.511 174.900 0.239 0.000 1.263 117 G CA -0.658 44.521 45.100 0.131 0.000 0.846 117 G HN 0.468 nan 8.290 nan 0.000 0.555 118 V N 1.658 121.676 119.914 0.173 0.000 2.364 118 V HA 0.671 4.791 4.120 0.000 0.000 0.272 118 V C 0.842 176.976 176.094 0.067 0.000 1.036 118 V CA 0.235 62.607 62.300 0.120 0.000 0.880 118 V CB 1.174 32.963 31.823 -0.058 0.000 0.991 118 V HN 1.063 nan 8.190 nan 0.000 0.460 119 G N 2.149 110.998 108.800 0.080 0.000 4.973 119 G HA2 0.188 4.148 3.960 0.000 0.000 0.211 119 G HA3 0.188 4.148 3.960 0.000 0.000 0.211 119 G C 0.654 175.563 174.900 0.016 0.000 0.784 119 G CA 0.448 45.572 45.100 0.039 0.000 0.657 119 G HN 0.751 nan 8.290 nan 0.000 0.480 120 S N -0.490 115.213 115.700 0.005 0.000 2.489 120 S HA 0.201 4.671 4.470 0.000 0.000 0.228 120 S C 2.435 176.974 174.600 -0.101 0.000 0.995 120 S CA 1.337 59.498 58.200 -0.065 0.000 0.934 120 S CB 0.263 63.462 63.200 -0.000 0.000 0.771 120 S HN 0.797 nan 8.310 nan 0.000 0.522 121 A N 1.612 124.417 122.820 -0.026 0.000 1.969 121 A HA 0.194 4.514 4.320 0.000 0.000 0.218 121 A C 2.079 179.724 177.584 0.102 0.000 1.169 121 A CA 0.985 53.038 52.037 0.025 0.000 0.635 121 A CB -0.497 18.525 19.000 0.036 0.000 0.810 121 A HN 0.512 nan 8.150 nan 0.000 0.445 122 L N -1.285 119.980 121.223 0.069 0.000 2.509 122 L HA 0.264 4.604 4.340 0.000 0.000 0.222 122 L C 1.217 178.142 176.870 0.092 0.000 1.123 122 L CA 0.865 55.795 54.840 0.151 0.000 0.856 122 L CB -1.251 40.861 42.059 0.087 0.000 0.985 122 L HN 0.369 nan 8.230 nan 0.000 0.456 123 A N -0.678 122.016 122.820 -0.211 0.000 2.312 123 A HA 0.353 4.673 4.320 0.000 0.000 0.326 123 A C 1.409 178.363 177.584 -1.050 0.000 1.172 123 A CA -0.510 51.279 52.037 -0.413 0.000 0.821 123 A CB 0.698 19.523 19.000 -0.292 0.000 1.166 123 A HN 0.219 nan 8.150 nan 0.000 0.493 124 R N 1.921 121.831 120.500 -0.984 0.000 2.127 124 R HA -0.164 4.176 4.340 0.000 0.000 0.238 124 R C 1.945 177.795 176.300 -0.751 0.000 1.134 124 R CA 1.822 57.179 56.100 -1.240 0.000 0.975 124 R CB -0.334 29.637 30.300 -0.548 0.000 0.865 124 R HN 0.859 nan 8.270 nan 0.000 0.447 125 A N 0.487 122.994 122.820 -0.521 0.000 1.927 125 A HA -0.226 4.094 4.320 0.000 0.000 0.220 125 A C 2.025 179.206 177.584 -0.672 0.000 1.185 125 A CA 2.222 54.007 52.037 -0.419 0.000 0.639 125 A CB -0.598 18.242 19.000 -0.266 0.000 0.820 125 A HN 0.591 nan 8.150 nan 0.000 0.451 126 S N -2.285 112.856 115.700 -0.932 0.000 2.577 126 S HA 0.205 4.675 4.470 0.000 0.000 0.219 126 S C 0.442 174.760 174.600 -0.469 0.000 0.962 126 S CA 0.021 57.666 58.200 -0.924 0.000 0.921 126 S CB 0.037 62.669 63.200 -0.946 0.000 0.789 126 S HN 0.418 nan 8.310 nan 0.000 0.497 127 R N 1.252 121.458 120.500 -0.491 0.000 3.251 127 R HA -0.161 4.179 4.340 0.000 0.000 0.249 127 R C -0.624 175.666 176.300 -0.016 0.000 0.949 127 R CA 0.866 56.798 56.100 -0.278 0.000 0.645 127 R CB -2.990 27.453 30.300 0.238 0.000 1.065 127 R HN 0.813 nan 8.270 nan 0.000 0.452 128 W N -1.155 120.078 121.300 -0.112 0.000 5.963 128 W HA -0.309 4.351 4.660 0.000 0.000 0.400 128 W C 0.636 177.077 176.519 -0.130 0.000 1.530 128 W CA 0.704 57.988 57.345 -0.102 0.000 1.004 128 W CB -2.195 27.231 29.460 -0.056 0.000 2.706 128 W HN 0.606 nan 8.180 nan 0.000 1.495 129 N N -1.497 117.150 118.700 -0.089 0.000 2.850 129 N HA -0.199 4.542 4.740 0.000 0.000 0.249 129 N C 1.193 176.608 175.510 -0.158 0.000 1.060 129 N CA 1.523 54.513 53.050 -0.101 0.000 0.825 129 N CB -0.913 37.551 38.487 -0.038 0.000 1.132 129 N HN 0.300 nan 8.380 nan 0.000 0.564 130 R N 0.161 120.487 120.500 -0.291 0.000 2.246 130 R HA 0.266 4.607 4.340 0.000 0.000 0.199 130 R C 0.636 176.533 176.300 -0.672 0.000 0.984 130 R CA 0.137 55.875 56.100 -0.604 0.000 1.015 130 R CB 0.194 29.839 30.300 -1.093 0.000 0.930 130 R HN 0.382 nan 8.270 nan 0.000 0.475 131 I N 3.831 124.174 120.570 -0.379 0.000 2.436 131 I HA 0.086 4.257 4.170 0.000 0.000 0.289 131 I C -2.026 174.081 176.117 -0.017 0.000 1.083 131 I CA -1.781 59.457 61.300 -0.104 0.000 1.372 131 I CB 0.750 38.782 38.000 0.053 0.000 1.408 131 I HN -0.268 nan 8.210 nan 0.000 0.516 132 P HA 0.074 nan 4.420 nan 0.000 0.271 132 P C -0.558 176.768 177.300 0.042 0.000 1.216 132 P CA 0.005 63.115 63.100 0.016 0.000 0.776 132 P CB 0.353 32.066 31.700 0.022 0.000 0.881 133 D N 0.222 120.642 120.400 0.032 0.000 2.708 133 D HA -0.262 4.378 4.640 0.000 0.000 0.236 133 D C 0.535 176.855 176.300 0.034 0.000 1.146 133 D CA 0.733 54.745 54.000 0.021 0.000 0.662 133 D CB -1.660 39.140 40.800 0.001 0.000 1.059 133 D HN 0.519 nan 8.370 nan 0.000 0.428 134 Y N 0.517 120.799 120.300 -0.030 0.000 2.145 134 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 134 Y C 2.158 178.071 175.900 0.021 0.000 1.145 134 Y CA 1.733 59.827 58.100 -0.010 0.000 1.148 134 Y CB -0.284 38.162 38.460 -0.024 0.000 0.981 134 Y HN 0.271 nan 8.280 nan 0.000 0.507 135 L N -0.230 120.957 121.223 -0.060 0.000 2.187 135 L HA -0.254 4.087 4.340 0.000 0.000 0.213 135 L C 2.080 178.862 176.870 -0.147 0.000 1.100 135 L CA 1.474 56.204 54.840 -0.183 0.000 0.765 135 L CB -0.462 41.455 42.059 -0.236 0.000 0.904 135 L HN 0.277 nan 8.230 nan 0.000 0.437 136 Q N -0.583 119.148 119.800 -0.115 0.000 2.354 136 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 136 Q C 1.824 177.768 176.000 -0.093 0.000 0.933 136 Q CA 0.837 56.592 55.803 -0.080 0.000 0.901 136 Q CB 0.214 28.920 28.738 -0.055 0.000 1.007 136 Q HN 0.322 nan 8.270 nan 0.000 0.495 137 K N -0.583 119.730 120.400 -0.145 0.000 2.361 137 K HA 0.269 4.590 4.320 0.000 0.000 0.194 137 K C 1.695 178.171 176.600 -0.206 0.000 1.032 137 K CA 0.488 56.692 56.287 -0.139 0.000 1.048 137 K CB 0.380 32.824 32.500 -0.094 0.000 0.842 137 K HN 0.106 nan 8.250 nan 0.000 0.526 138 A N 2.046 124.649 122.820 -0.361 0.000 1.858 138 A HA -0.216 4.104 4.320 0.000 0.000 0.216 138 A C 1.709 179.162 177.584 -0.219 0.000 1.190 138 A CA 1.718 53.499 52.037 -0.426 0.000 0.617 138 A CB -0.514 18.081 19.000 -0.675 0.000 0.827 138 A HN 0.192 nan 8.150 nan 0.000 0.443 139 N N 0.741 119.348 118.700 -0.156 0.000 2.061 139 N HA -0.148 4.592 4.740 0.000 0.000 0.193 139 N C 1.075 176.525 175.510 -0.100 0.000 1.030 139 N CA 1.714 54.689 53.050 -0.125 0.000 0.856 139 N CB -0.543 37.900 38.487 -0.073 0.000 1.023 139 N HN 0.445 nan 8.380 nan 0.000 0.424 140 D N 0.274 120.624 120.400 -0.084 0.000 2.264 140 D HA -0.063 4.578 4.640 0.000 0.000 0.208 140 D C 1.260 177.522 176.300 -0.062 0.000 0.966 140 D CA 0.676 54.637 54.000 -0.065 0.000 0.864 140 D CB -0.017 40.750 40.800 -0.054 0.000 0.933 140 D HN 0.256 nan 8.370 nan 0.000 0.499 141 Q N -0.566 119.191 119.800 -0.071 0.000 2.319 141 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 141 Q C 0.299 176.266 176.000 -0.055 0.000 0.896 141 Q CA 0.058 55.829 55.803 -0.053 0.000 0.942 141 Q CB 0.349 29.062 28.738 -0.041 0.000 1.083 141 Q HN 0.264 nan 8.270 nan 0.000 0.510 142 M N 0.134 119.688 119.600 -0.076 0.000 2.217 142 M HA 0.100 4.580 4.480 0.000 0.000 0.354 142 M C -0.073 176.185 176.300 -0.070 0.000 1.225 142 M CA -0.391 54.859 55.300 -0.082 0.000 1.137 142 M CB 0.722 33.256 32.600 -0.110 0.000 1.576 142 M HN -0.015 nan 8.290 nan 0.000 0.461 143 C N 5.088 124.346 119.300 -0.070 0.000 2.344 143 C HA 0.698 5.159 4.460 0.000 0.000 0.326 143 C C -0.563 174.372 174.990 -0.092 0.000 1.201 143 C CA -0.467 58.513 59.018 -0.064 0.000 1.410 143 C CB 0.082 27.813 27.740 -0.015 0.000 2.070 143 C HN 0.660 nan 8.230 nan 0.000 0.445 144 V N 7.870 127.735 119.914 -0.082 0.000 2.370 144 V HA 0.483 4.603 4.120 0.000 0.000 0.283 144 V C -0.122 175.934 176.094 -0.063 0.000 1.023 144 V CA -0.223 62.030 62.300 -0.079 0.000 0.857 144 V CB 1.374 33.160 31.823 -0.061 0.000 0.985 144 V HN 0.750 nan 8.190 nan 0.000 0.443 145 L N 6.190 127.371 121.223 -0.071 0.000 2.341 145 L HA 0.753 5.093 4.340 0.000 0.000 0.278 145 L C -0.367 176.544 176.870 0.068 0.000 1.005 145 L CA -0.935 53.904 54.840 -0.002 0.000 0.818 145 L CB 1.996 43.986 42.059 -0.114 0.000 1.259 145 L HN 0.560 nan 8.230 nan 0.000 0.418 146 V N 0.138 120.139 119.914 0.145 0.000 2.513 146 V HA 0.505 4.625 4.120 0.000 0.000 0.299 146 V C -0.414 175.816 176.094 0.228 0.000 1.035 146 V CA -0.689 61.695 62.300 0.139 0.000 0.889 146 V CB 1.600 33.482 31.823 0.098 0.000 0.988 146 V HN 0.807 nan 8.190 nan 0.000 0.440 147 Q N 4.383 124.316 119.800 0.222 0.000 2.274 147 Q HA 0.582 4.922 4.340 0.000 0.000 0.256 147 Q C -0.379 175.750 176.000 0.215 0.000 0.927 147 Q CA -0.426 55.564 55.803 0.312 0.000 0.939 147 Q CB 2.134 31.067 28.738 0.325 0.000 1.201 147 Q HN 0.936 nan 8.270 nan 0.000 0.426 148 I N -0.309 120.375 120.570 0.190 0.000 2.312 148 I HA 0.314 4.485 4.170 0.000 0.000 0.290 148 I C 0.038 176.216 176.117 0.102 0.000 1.008 148 I CA -0.252 61.117 61.300 0.116 0.000 1.226 148 I CB 0.890 38.933 38.000 0.072 0.000 1.371 148 I HN 0.634 nan 8.210 nan 0.000 0.468 149 E N 4.149 124.407 120.200 0.097 0.000 2.676 149 E HA 0.136 4.486 4.350 0.000 0.000 0.225 149 E C -0.070 176.570 176.600 0.067 0.000 0.944 149 E CA -0.022 56.433 56.400 0.093 0.000 1.156 149 E CB 1.177 30.953 29.700 0.127 0.000 1.117 149 E HN 0.867 nan 8.360 nan 0.000 0.523 150 T N -2.591 111.996 114.554 0.056 0.000 2.864 150 T HA 0.410 4.760 4.350 0.000 0.000 0.299 150 T C 0.644 175.365 174.700 0.036 0.000 1.166 150 T CA -0.816 61.311 62.100 0.045 0.000 1.007 150 T CB 2.485 71.380 68.868 0.045 0.000 1.219 150 T HN -0.188 nan 8.240 nan 0.000 0.506 151 R N 0.171 120.689 120.500 0.031 0.000 2.091 151 R HA -0.096 4.244 4.340 0.000 0.000 0.238 151 R C 2.239 178.553 176.300 0.024 0.000 1.136 151 R CA 1.784 57.899 56.100 0.025 0.000 0.959 151 R CB -0.419 29.894 30.300 0.023 0.000 0.856 151 R HN 0.821 nan 8.270 nan 0.000 0.437 152 E N 1.091 121.306 120.200 0.025 0.000 2.070 152 E HA -0.213 4.137 4.350 0.000 0.000 0.197 152 E C 1.812 178.429 176.600 0.029 0.000 1.004 152 E CA 1.920 58.335 56.400 0.025 0.000 0.805 152 E CB -0.233 29.482 29.700 0.026 0.000 0.744 152 E HN 0.338 nan 8.360 nan 0.000 0.451 153 A N 0.375 123.217 122.820 0.036 0.000 1.902 153 A HA -0.166 4.155 4.320 0.000 0.000 0.217 153 A C 2.216 179.819 177.584 0.032 0.000 1.181 153 A CA 2.000 54.062 52.037 0.040 0.000 0.623 153 A CB -0.500 18.533 19.000 0.054 0.000 0.818 153 A HN 0.315 nan 8.150 nan 0.000 0.443 154 M N -0.287 119.329 119.600 0.025 0.000 2.149 154 M HA -0.146 4.335 4.480 0.000 0.000 0.261 154 M C 2.100 178.409 176.300 0.015 0.000 1.064 154 M CA 1.988 57.297 55.300 0.016 0.000 1.102 154 M CB -1.105 31.502 32.600 0.010 0.000 1.369 154 M HN 0.590 nan 8.290 nan 0.000 0.408 155 K N 0.349 120.759 120.400 0.017 0.000 2.097 155 K HA -0.135 4.186 4.320 0.000 0.000 0.205 155 K C 1.250 177.860 176.600 0.016 0.000 1.050 155 K CA 1.167 57.463 56.287 0.015 0.000 0.938 155 K CB 0.066 32.575 32.500 0.015 0.000 0.718 155 K HN 0.250 nan 8.250 nan 0.000 0.442 156 N N 1.199 119.911 118.700 0.020 0.000 2.461 156 N HA -0.072 4.669 4.740 0.000 0.000 0.188 156 N C 1.323 176.846 175.510 0.022 0.000 1.134 156 N CA 0.152 53.215 53.050 0.022 0.000 0.878 156 N CB 0.071 38.573 38.487 0.026 0.000 0.972 156 N HN 0.142 nan 8.380 nan 0.000 0.456 157 L N 2.205 123.440 121.223 0.021 0.000 2.013 157 L HA -0.075 4.265 4.340 0.000 0.000 0.212 157 L C -0.898 175.983 176.870 0.019 0.000 1.073 157 L CA 2.161 57.013 54.840 0.021 0.000 0.753 157 L CB -1.385 40.683 42.059 0.015 0.000 0.890 157 L HN 0.039 nan 8.230 nan 0.000 0.432 158 P HA -0.183 nan 4.420 nan 0.000 0.215 158 P C 1.421 178.729 177.300 0.014 0.000 1.153 158 P CA 1.447 64.555 63.100 0.013 0.000 0.853 158 P CB 0.028 31.735 31.700 0.010 0.000 0.788 159 Q N -0.941 118.868 119.800 0.015 0.000 2.083 159 Q HA -0.019 4.321 4.340 0.000 0.000 0.198 159 Q C 2.196 178.207 176.000 0.018 0.000 0.969 159 Q CA 1.058 56.871 55.803 0.015 0.000 0.838 159 Q CB -1.005 27.743 28.738 0.015 0.000 0.900 159 Q HN 0.234 nan 8.270 nan 0.000 0.436 160 I N 0.059 120.643 120.570 0.023 0.000 2.194 160 I HA -0.295 3.875 4.170 0.000 0.000 0.246 160 I C 1.747 177.881 176.117 0.027 0.000 1.093 160 I CA 1.149 62.466 61.300 0.029 0.000 1.355 160 I CB -0.203 37.820 38.000 0.038 0.000 1.046 160 I HN 0.196 nan 8.210 nan 0.000 0.413 161 L N -0.031 121.207 121.223 0.025 0.000 2.291 161 L HA -0.158 4.183 4.340 0.000 0.000 0.214 161 L C 1.489 178.369 176.870 0.017 0.000 1.120 161 L CA 0.758 55.612 54.840 0.024 0.000 0.799 161 L CB -0.459 41.613 42.059 0.021 0.000 0.925 161 L HN 0.232 nan 8.230 nan 0.000 0.446 162 D N -0.492 119.917 120.400 0.014 0.000 2.363 162 D HA 0.008 4.648 4.640 0.000 0.000 0.220 162 D C 0.547 176.852 176.300 0.007 0.000 0.994 162 D CA 0.390 54.395 54.000 0.009 0.000 0.890 162 D CB 0.217 41.022 40.800 0.008 0.000 0.906 162 D HN 0.027 nan 8.370 nan 0.000 0.530 163 V N 2.199 122.119 119.914 0.009 0.000 2.439 163 V HA -0.012 4.108 4.120 0.000 0.000 0.271 163 V C 0.814 176.908 176.094 0.001 0.000 1.040 163 V CA -0.532 61.771 62.300 0.006 0.000 1.002 163 V CB 1.217 33.045 31.823 0.008 0.000 1.000 163 V HN 0.003 nan 8.190 nan 0.000 0.477 164 E N 3.453 123.651 120.200 -0.004 0.000 2.376 164 E HA 0.259 4.609 4.350 0.000 0.000 0.266 164 E C 1.183 177.775 176.600 -0.014 0.000 1.009 164 E CA 1.122 57.516 56.400 -0.009 0.000 0.902 164 E CB 1.017 30.710 29.700 -0.011 0.000 0.972 164 E HN 0.984 nan 8.360 nan 0.000 0.439 165 G N 3.073 111.862 108.800 -0.018 0.000 2.232 165 G HA2 -0.262 3.699 3.960 0.000 0.000 0.226 165 G HA3 -0.262 3.699 3.960 0.000 0.000 0.226 165 G C 0.190 175.076 174.900 -0.024 0.000 0.996 165 G CA 0.076 45.160 45.100 -0.027 0.000 0.626 165 G HN 0.496 nan 8.290 nan 0.000 0.509 166 V N 2.594 122.502 119.914 -0.009 0.000 2.397 166 V HA 0.254 4.374 4.120 0.000 0.000 0.262 166 V C 0.964 177.061 176.094 0.005 0.000 1.047 166 V CA 0.619 62.922 62.300 0.004 0.000 1.003 166 V CB 1.214 33.050 31.823 0.022 0.000 1.037 166 V HN 0.309 nan 8.190 nan 0.000 0.480 167 D N 3.604 124.000 120.400 -0.008 0.000 2.271 167 D HA 0.159 4.799 4.640 0.000 0.000 0.206 167 D C 0.921 177.231 176.300 0.017 0.000 0.967 167 D CA 1.014 55.002 54.000 -0.019 0.000 0.867 167 D CB 0.855 41.620 40.800 -0.058 0.000 0.960 167 D HN 0.666 nan 8.370 nan 0.000 0.509 168 G N -0.464 108.374 108.800 0.063 0.000 2.704 168 G HA2 0.503 4.463 3.960 0.000 0.000 0.293 168 G HA3 0.503 4.463 3.960 0.000 0.000 0.293 168 G C -1.582 173.500 174.900 0.304 0.000 1.421 168 G CA -0.402 44.838 45.100 0.235 0.000 0.870 168 G HN -0.080 nan 8.290 nan 0.000 0.492 169 V N 1.034 121.159 119.914 0.352 0.000 2.483 169 V HA 0.573 4.693 4.120 0.000 0.000 0.297 169 V C -1.183 175.073 176.094 0.269 0.000 1.027 169 V CA -0.681 61.779 62.300 0.267 0.000 0.855 169 V CB 1.426 33.329 31.823 0.132 0.000 0.995 169 V HN 0.697 nan 8.190 nan 0.000 0.424 170 F N 5.982 126.029 119.950 0.161 0.000 2.458 170 F HA 0.733 5.260 4.527 0.000 0.000 0.336 170 F C -0.345 175.473 175.800 0.031 0.000 1.114 170 F CA -0.698 57.341 58.000 0.066 0.000 0.987 170 F CB 1.236 40.405 39.000 0.282 0.000 1.130 170 F HN 0.364 nan 8.300 nan 0.000 0.458 171 I N 5.033 125.301 120.570 -0.504 0.000 2.336 171 I HA 0.371 4.541 4.170 0.000 0.000 0.292 171 I C 0.515 176.354 176.117 -0.463 0.000 0.991 171 I CA -0.448 60.647 61.300 -0.341 0.000 1.227 171 I CB 1.508 39.306 38.000 -0.338 0.000 1.366 171 I HN 0.802 nan 8.210 nan 0.000 0.466 172 G N 6.893 115.662 108.800 -0.052 0.000 2.475 172 G HA2 0.376 4.336 3.960 0.000 0.000 0.322 172 G HA3 0.376 4.336 3.960 0.000 0.000 0.322 172 G C -2.069 172.815 174.900 -0.026 0.000 1.044 172 G CA -1.091 44.044 45.100 0.057 0.000 1.047 172 G HN 0.400 nan 8.290 nan 0.000 0.436 173 P HA -0.078 nan 4.420 nan 0.000 0.218 173 P C 2.048 179.335 177.300 -0.021 0.000 1.149 173 P CA 1.342 64.400 63.100 -0.070 0.000 0.817 173 P CB 0.466 32.117 31.700 -0.081 0.000 0.785 174 A N 0.029 122.836 122.820 -0.022 0.000 1.855 174 A HA -0.186 4.134 4.320 0.000 0.000 0.215 174 A C 2.130 179.723 177.584 0.015 0.000 1.191 174 A CA 1.834 53.864 52.037 -0.010 0.000 0.613 174 A CB -1.416 17.556 19.000 -0.047 0.000 0.829 174 A HN 0.054 nan 8.150 nan 0.000 0.442 175 D N -0.438 119.979 120.400 0.029 0.000 2.117 175 D HA -0.130 4.510 4.640 0.000 0.000 0.197 175 D C 1.895 178.226 176.300 0.051 0.000 0.987 175 D CA 1.363 55.394 54.000 0.053 0.000 0.829 175 D CB -0.277 40.577 40.800 0.090 0.000 0.961 175 D HN 0.310 nan 8.370 nan 0.000 0.460 176 L N 1.298 122.547 121.223 0.042 0.000 1.994 176 L HA -0.196 4.144 4.340 0.000 0.000 0.208 176 L C 2.450 179.355 176.870 0.060 0.000 1.071 176 L CA 2.130 56.994 54.840 0.039 0.000 0.745 176 L CB -0.924 41.142 42.059 0.012 0.000 0.892 176 L HN 0.015 nan 8.230 nan 0.000 0.431 177 S N -0.431 115.309 115.700 0.066 0.000 2.382 177 S HA -0.147 4.324 4.470 0.000 0.000 0.228 177 S C 2.133 176.813 174.600 0.133 0.000 1.027 177 S CA 0.897 59.174 58.200 0.129 0.000 0.991 177 S CB -1.154 62.113 63.200 0.112 0.000 0.823 177 S HN 0.545 nan 8.310 nan 0.000 0.469 178 A N 2.273 125.137 122.820 0.073 0.000 1.865 178 A HA -0.177 4.144 4.320 0.000 0.000 0.217 178 A C 1.998 179.596 177.584 0.022 0.000 1.191 178 A CA 1.998 54.059 52.037 0.041 0.000 0.623 178 A CB -1.344 17.674 19.000 0.031 0.000 0.826 178 A HN 0.564 nan 8.150 nan 0.000 0.444 179 D N -0.961 119.458 120.400 0.033 0.000 2.178 179 D HA -0.098 4.542 4.640 0.000 0.000 0.201 179 D C 1.845 178.151 176.300 0.011 0.000 0.980 179 D CA 1.277 55.290 54.000 0.021 0.000 0.842 179 D CB -0.165 40.654 40.800 0.032 0.000 0.948 179 D HN 0.471 nan 8.370 nan 0.000 0.472 180 M N -1.355 118.272 119.600 0.044 0.000 2.595 180 M HA 0.180 4.661 4.480 0.000 0.000 0.248 180 M C 1.133 177.361 176.300 -0.121 0.000 1.119 180 M CA 0.809 56.141 55.300 0.053 0.000 1.079 180 M CB 0.694 33.417 32.600 0.206 0.000 1.472 180 M HN 0.201 nan 8.290 nan 0.000 0.501 181 G N -0.215 108.481 108.800 -0.172 0.000 2.131 181 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 181 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 181 G C -0.072 174.488 174.900 -0.568 0.000 1.000 181 G CA -0.481 44.401 45.100 -0.363 0.000 0.680 181 G HN 0.525 nan 8.290 nan 0.000 0.514 182 Y N -0.380 119.846 120.300 -0.123 0.000 2.612 182 Y HA 0.529 5.079 4.550 0.000 0.000 0.250 182 Y C 1.653 177.503 175.900 -0.083 0.000 1.175 182 Y CA 0.031 58.014 58.100 -0.195 0.000 1.205 182 Y CB 0.649 38.918 38.460 -0.318 0.000 1.201 182 Y HN 1.262 nan 8.280 nan 0.000 0.532 183 A N 0.250 123.093 122.820 0.039 0.000 2.791 183 A HA -0.023 4.298 4.320 0.000 0.000 0.292 183 A C 1.758 179.373 177.584 0.052 0.000 1.487 183 A CA 1.273 53.329 52.037 0.032 0.000 0.760 183 A CB -1.960 17.052 19.000 0.020 0.000 1.031 183 A HN 1.432 nan 8.150 nan 0.000 0.503 184 G N -1.504 107.332 108.800 0.060 0.000 2.184 184 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 184 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 184 G C -0.037 174.895 174.900 0.052 0.000 0.975 184 G CA 0.942 46.067 45.100 0.042 0.000 0.642 184 G HN 2.145 nan 8.290 nan 0.000 0.536 185 N N 0.873 119.635 118.700 0.103 0.000 2.527 185 N HA 0.504 5.244 4.740 0.000 0.000 0.236 185 N C -0.717 174.895 175.510 0.170 0.000 0.999 185 N CA -2.151 50.976 53.050 0.128 0.000 0.935 185 N CB 1.540 40.136 38.487 0.182 0.000 1.132 185 N HN 0.080 nan 8.380 nan 0.000 0.511 186 P HA -0.044 nan 4.420 nan 0.000 0.236 186 P C -0.305 177.003 177.300 0.013 0.000 1.177 186 P CA 0.646 63.772 63.100 0.043 0.000 0.773 186 P CB 0.299 32.007 31.700 0.013 0.000 0.878 187 Q N 0.374 120.157 119.800 -0.027 0.000 3.184 187 Q HA 0.109 4.449 4.340 0.000 0.000 0.288 187 Q C -0.721 175.051 176.000 -0.380 0.000 1.412 187 Q CA 0.179 55.892 55.803 -0.151 0.000 0.991 187 Q CB -0.587 28.058 28.738 -0.154 0.000 1.688 187 Q HN 0.447 nan 8.270 nan 0.000 0.554 188 H N -1.395 117.552 119.070 -0.205 0.000 2.865 188 H HA 0.148 4.704 4.556 0.000 0.000 0.362 188 H C -1.919 173.257 175.328 -0.254 0.000 1.114 188 H CA -1.971 53.900 56.048 -0.295 0.000 1.208 188 H CB 1.703 31.064 29.762 -0.668 0.000 1.727 188 H HN 0.054 nan 8.280 nan 0.000 0.534 189 P HA -0.221 nan 4.420 nan 0.000 0.216 189 P C 0.777 178.044 177.300 -0.055 0.000 1.154 189 P CA 1.480 64.551 63.100 -0.048 0.000 0.865 189 P CB 0.460 32.148 31.700 -0.019 0.000 0.789 190 E N -1.028 119.121 120.200 -0.084 0.000 2.106 190 E HA -0.104 4.246 4.350 0.000 0.000 0.192 190 E C 1.984 178.546 176.600 -0.063 0.000 0.984 190 E CA 0.874 57.245 56.400 -0.048 0.000 0.806 190 E CB -0.988 28.726 29.700 0.022 0.000 0.750 190 E HN 0.051 nan 8.360 nan 0.000 0.458 191 V N 0.900 120.725 119.914 -0.149 0.000 2.323 191 V HA -0.228 3.892 4.120 0.000 0.000 0.244 191 V C 2.178 178.240 176.094 -0.052 0.000 1.041 191 V CA 1.428 63.671 62.300 -0.094 0.000 1.025 191 V CB -0.477 31.270 31.823 -0.126 0.000 0.656 191 V HN 0.224 nan 8.190 nan 0.000 0.451 192 Q N 0.227 120.003 119.800 -0.040 0.000 2.096 192 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 192 Q C 2.452 178.456 176.000 0.006 0.000 0.982 192 Q CA 2.049 57.857 55.803 0.008 0.000 0.850 192 Q CB -0.873 27.875 28.738 0.017 0.000 0.901 192 Q HN 0.639 nan 8.270 nan 0.000 0.422 193 A N 1.065 123.880 122.820 -0.008 0.000 1.883 193 A HA -0.131 4.189 4.320 0.000 0.000 0.217 193 A C 2.343 179.919 177.584 -0.013 0.000 1.186 193 A CA 2.205 54.239 52.037 -0.005 0.000 0.624 193 A CB -0.795 18.203 19.000 -0.003 0.000 0.822 193 A HN 0.378 nan 8.150 nan 0.000 0.444 194 A N -0.207 122.601 122.820 -0.020 0.000 1.902 194 A HA -0.078 4.242 4.320 0.000 0.000 0.217 194 A C 2.136 179.686 177.584 -0.057 0.000 1.181 194 A CA 1.522 53.543 52.037 -0.027 0.000 0.623 194 A CB -0.603 18.387 19.000 -0.016 0.000 0.818 194 A HN 0.514 nan 8.150 nan 0.000 0.443 195 I N -0.585 119.935 120.570 -0.083 0.000 2.179 195 I HA -0.276 3.894 4.170 0.000 0.000 0.242 195 I C 2.551 178.573 176.117 -0.159 0.000 1.088 195 I CA 1.767 62.967 61.300 -0.167 0.000 1.357 195 I CB -0.504 37.352 38.000 -0.239 0.000 1.051 195 I HN 0.425 nan 8.210 nan 0.000 0.409 196 E N 0.513 120.671 120.200 -0.071 0.000 2.038 196 E HA -0.290 4.060 4.350 0.000 0.000 0.195 196 E C 2.242 178.823 176.600 -0.032 0.000 1.000 196 E CA 1.371 57.758 56.400 -0.021 0.000 0.803 196 E CB -0.143 29.576 29.700 0.031 0.000 0.750 196 E HN 0.498 nan 8.360 nan 0.000 0.448 197 Q N 0.153 119.936 119.800 -0.028 0.000 2.096 197 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 197 Q C 2.212 178.193 176.000 -0.033 0.000 0.982 197 Q CA 1.576 57.365 55.803 -0.022 0.000 0.850 197 Q CB -0.224 28.505 28.738 -0.015 0.000 0.901 197 Q HN 0.277 nan 8.270 nan 0.000 0.422 198 A N 0.723 123.511 122.820 -0.053 0.000 1.873 198 A HA -0.174 4.146 4.320 0.000 0.000 0.215 198 A C 2.054 179.597 177.584 -0.069 0.000 1.186 198 A CA 1.166 53.168 52.037 -0.059 0.000 0.616 198 A CB -0.663 18.291 19.000 -0.077 0.000 0.823 198 A HN 0.313 nan 8.150 nan 0.000 0.442 199 I N -0.391 120.118 120.570 -0.102 0.000 2.118 199 I HA -0.275 3.895 4.170 0.000 0.000 0.241 199 I C 2.399 178.490 176.117 -0.044 0.000 1.070 199 I CA 1.489 62.731 61.300 -0.096 0.000 1.327 199 I CB -0.411 37.518 38.000 -0.119 0.000 1.034 199 I HN 0.171 nan 8.210 nan 0.000 0.405 200 V N 0.255 120.152 119.914 -0.029 0.000 2.255 200 V HA -0.353 3.767 4.120 0.000 0.000 0.247 200 V C 2.474 178.562 176.094 -0.009 0.000 1.051 200 V CA 2.212 64.505 62.300 -0.011 0.000 1.018 200 V CB -0.750 31.070 31.823 -0.005 0.000 0.641 200 V HN 0.520 nan 8.190 nan 0.000 0.445 201 Q N -0.367 119.425 119.800 -0.012 0.000 2.061 201 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 201 Q C 2.237 178.236 176.000 -0.002 0.000 0.984 201 Q CA 2.362 58.161 55.803 -0.006 0.000 0.846 201 Q CB -0.239 28.494 28.738 -0.007 0.000 0.902 201 Q HN 0.656 nan 8.270 nan 0.000 0.421 202 I N 0.184 120.750 120.570 -0.006 0.000 2.118 202 I HA -0.315 3.855 4.170 0.000 0.000 0.241 202 I C 2.648 178.772 176.117 0.011 0.000 1.070 202 I CA 1.474 62.778 61.300 0.006 0.000 1.327 202 I CB -0.264 37.739 38.000 0.004 0.000 1.034 202 I HN 0.133 nan 8.210 nan 0.000 0.405 203 R N 1.153 121.656 120.500 0.005 0.000 2.115 203 R HA -0.137 4.204 4.340 0.000 0.000 0.230 203 R C 2.006 178.311 176.300 0.008 0.000 1.111 203 R CA 1.459 57.565 56.100 0.009 0.000 0.976 203 R CB -0.301 30.003 30.300 0.007 0.000 0.870 203 R HN 0.391 nan 8.270 nan 0.000 0.445 204 E N -0.647 119.556 120.200 0.005 0.000 2.268 204 E HA -0.105 4.245 4.350 0.000 0.000 0.195 204 E C 1.290 177.894 176.600 0.005 0.000 0.995 204 E CA 1.289 57.692 56.400 0.005 0.000 0.836 204 E CB 0.045 29.747 29.700 0.003 0.000 0.763 204 E HN 0.434 nan 8.360 nan 0.000 0.491 205 S N -0.850 114.854 115.700 0.007 0.000 2.603 205 S HA 0.128 4.599 4.470 0.000 0.000 0.220 205 S C 1.543 176.147 174.600 0.008 0.000 0.967 205 S CA 0.396 58.600 58.200 0.008 0.000 0.920 205 S CB 0.360 63.566 63.200 0.011 0.000 0.773 205 S HN 0.343 nan 8.310 nan 0.000 0.529 206 G N 0.792 109.597 108.800 0.008 0.000 2.159 206 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 206 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 206 G C 0.017 174.922 174.900 0.009 0.000 0.977 206 G CA 0.299 45.402 45.100 0.006 0.000 0.652 206 G HN 0.520 nan 8.290 nan 0.000 0.531 207 K N 0.136 120.548 120.400 0.020 0.000 2.132 207 K HA 0.805 5.126 4.320 0.000 0.000 0.241 207 K C 0.377 177.011 176.600 0.056 0.000 1.000 207 K CA -0.061 56.247 56.287 0.035 0.000 0.911 207 K CB 1.343 33.871 32.500 0.046 0.000 1.093 207 K HN 0.688 nan 8.250 nan 0.000 0.460 208 A N 2.498 125.378 122.820 0.099 0.000 2.276 208 A HA 0.467 4.787 4.320 0.000 0.000 0.300 208 A C -2.305 175.422 177.584 0.238 0.000 1.235 208 A CA -1.460 50.678 52.037 0.169 0.000 0.867 208 A CB -0.002 19.118 19.000 0.200 0.000 1.137 208 A HN 0.259 nan 8.150 nan 0.000 0.527 209 P HA 0.480 nan 4.420 nan 0.000 0.284 209 P C 0.163 177.204 177.300 -0.432 0.000 1.253 209 P CA 0.043 63.095 63.100 -0.079 0.000 0.800 209 P CB 1.665 33.308 31.700 -0.095 0.000 0.961 210 G N 1.658 109.986 108.800 -0.786 0.000 2.574 210 G HA2 0.810 4.770 3.960 0.000 0.000 0.299 210 G HA3 0.810 4.770 3.960 0.000 0.000 0.299 210 G C -1.743 172.611 174.900 -0.911 0.000 1.298 210 G CA -0.697 43.527 45.100 -1.460 0.000 0.952 210 G HN 0.586 nan 8.290 nan 0.000 0.477 211 I N -0.298 119.849 120.570 -0.706 0.000 2.842 211 I HA 0.465 4.635 4.170 0.000 0.000 0.296 211 I C -2.041 173.988 176.117 -0.147 0.000 1.538 211 I CA -0.949 59.855 61.300 -0.827 0.000 0.994 211 I CB 2.267 39.926 38.000 -0.568 0.000 1.372 211 I HN 0.582 nan 8.210 nan 0.000 0.478 212 L N 7.506 128.648 121.223 -0.135 0.000 2.322 212 L HA 0.817 5.157 4.340 0.000 0.000 0.281 212 L C -1.584 175.264 176.870 -0.036 0.000 1.014 212 L CA -0.229 54.641 54.840 0.051 0.000 0.815 212 L CB 1.474 43.443 42.059 -0.150 0.000 1.247 212 L HN 0.523 nan 8.230 nan 0.000 0.421 213 I N 4.148 124.732 120.570 0.023 0.000 2.627 213 I HA 0.573 4.743 4.170 0.000 0.000 0.288 213 I C 0.376 176.498 176.117 0.008 0.000 1.202 213 I CA 0.161 61.484 61.300 0.038 0.000 1.050 213 I CB 2.133 40.238 38.000 0.174 0.000 1.264 213 I HN 0.711 nan 8.210 nan 0.000 0.429 214 A N 5.530 128.335 122.820 -0.025 0.000 2.067 214 A HA 0.092 4.412 4.320 0.000 0.000 0.217 214 A C 1.030 178.602 177.584 -0.020 0.000 1.156 214 A CA 0.491 52.513 52.037 -0.026 0.000 0.683 214 A CB -0.340 18.634 19.000 -0.043 0.000 0.808 214 A HN 0.690 nan 8.150 nan 0.000 0.455 215 N N 0.840 119.522 118.700 -0.031 0.000 2.420 215 N HA -0.026 4.714 4.740 0.000 0.000 0.262 215 N C 0.733 176.208 175.510 -0.060 0.000 1.144 215 N CA 0.225 53.246 53.050 -0.048 0.000 0.952 215 N CB 0.820 39.268 38.487 -0.065 0.000 1.081 215 N HN 0.562 nan 8.380 nan 0.000 0.480 216 E N 3.070 123.244 120.200 -0.044 0.000 2.085 216 E HA -0.226 4.124 4.350 0.000 0.000 0.194 216 E C 0.699 177.254 176.600 -0.076 0.000 0.994 216 E CA 1.185 57.562 56.400 -0.039 0.000 0.801 216 E CB 0.312 30.000 29.700 -0.019 0.000 0.743 216 E HN 0.609 nan 8.360 nan 0.000 0.453 217 Q N 0.390 120.135 119.800 -0.092 0.000 2.119 217 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 217 Q C 2.488 178.364 176.000 -0.206 0.000 0.972 217 Q CA 0.835 56.568 55.803 -0.117 0.000 0.847 217 Q CB -0.293 28.388 28.738 -0.094 0.000 0.903 217 Q HN 0.423 nan 8.270 nan 0.000 0.433 218 L N 0.163 121.223 121.223 -0.270 0.000 2.083 218 L HA -0.186 4.154 4.340 0.000 0.000 0.209 218 L C 2.410 178.822 176.870 -0.762 0.000 1.083 218 L CA 1.116 55.623 54.840 -0.555 0.000 0.752 218 L CB -0.675 41.104 42.059 -0.467 0.000 0.899 218 L HN 0.135 nan 8.230 nan 0.000 0.433 219 A N -0.024 122.591 122.820 -0.342 0.000 1.877 219 A HA -0.193 4.127 4.320 0.000 0.000 0.216 219 A C 2.327 179.853 177.584 -0.097 0.000 1.186 219 A CA 1.464 53.419 52.037 -0.136 0.000 0.620 219 A CB -0.298 18.701 19.000 -0.000 0.000 0.822 219 A HN 0.227 nan 8.150 nan 0.000 0.443 220 K N -0.292 120.045 120.400 -0.104 0.000 2.057 220 K HA -0.188 4.132 4.320 0.000 0.000 0.207 220 K C 2.199 178.755 176.600 -0.072 0.000 1.049 220 K CA 1.654 57.906 56.287 -0.058 0.000 0.931 220 K CB -0.423 32.046 32.500 -0.052 0.000 0.714 220 K HN 0.667 nan 8.250 nan 0.000 0.440 221 R N 0.409 120.810 120.500 -0.166 0.000 2.083 221 R HA -0.179 4.162 4.340 0.000 0.000 0.237 221 R C 2.091 178.381 176.300 -0.017 0.000 1.137 221 R CA 1.578 57.595 56.100 -0.137 0.000 0.951 221 R CB -0.461 29.708 30.300 -0.218 0.000 0.851 221 R HN 0.084 nan 8.270 nan 0.000 0.434 222 Y N 0.985 121.271 120.300 -0.022 0.000 2.224 222 Y HA -0.104 4.446 4.550 0.000 0.000 0.289 222 Y C 2.189 178.079 175.900 -0.016 0.000 1.146 222 Y CA 0.734 58.816 58.100 -0.031 0.000 1.182 222 Y CB -0.742 37.688 38.460 -0.050 0.000 0.983 222 Y HN 0.037 nan 8.280 nan 0.000 0.524 223 L N -0.067 121.243 121.223 0.144 0.000 1.989 223 L HA -0.243 4.097 4.340 0.000 0.000 0.211 223 L C 2.348 179.257 176.870 0.065 0.000 1.071 223 L CA 1.660 56.557 54.840 0.095 0.000 0.749 223 L CB -0.632 41.476 42.059 0.081 0.000 0.890 223 L HN 0.151 nan 8.230 nan 0.000 0.431 224 E N -0.047 120.180 120.200 0.045 0.000 2.114 224 E HA -0.265 4.085 4.350 0.000 0.000 0.199 224 E C 2.194 178.816 176.600 0.037 0.000 1.008 224 E CA 1.299 57.717 56.400 0.030 0.000 0.810 224 E CB -0.174 29.533 29.700 0.013 0.000 0.739 224 E HN 0.438 nan 8.360 nan 0.000 0.456 225 L N -1.352 119.905 121.223 0.056 0.000 2.478 225 L HA 0.051 4.391 4.340 0.000 0.000 0.223 225 L C 1.374 178.265 176.870 0.035 0.000 1.140 225 L CA 0.626 55.496 54.840 0.049 0.000 0.842 225 L CB 0.249 42.352 42.059 0.072 0.000 0.953 225 L HN 0.419 nan 8.230 nan 0.000 0.452 226 G N -0.939 107.885 108.800 0.040 0.000 2.198 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.156 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.156 226 G C 0.317 175.233 174.900 0.026 0.000 1.012 226 G CA -0.221 44.896 45.100 0.029 0.000 0.692 226 G HN 0.362 nan 8.290 nan 0.000 0.492 227 A N 0.001 122.839 122.820 0.030 0.000 2.498 227 A HA 0.709 5.029 4.320 0.000 0.000 0.239 227 A C 1.264 178.879 177.584 0.052 0.000 1.068 227 A CA 0.750 52.790 52.037 0.005 0.000 0.766 227 A CB 0.332 19.330 19.000 -0.002 0.000 1.003 227 A HN 0.772 nan 8.150 nan 0.000 0.497 228 L N 0.983 122.245 121.223 0.065 0.000 2.749 228 L HA 0.253 4.593 4.340 0.000 0.000 0.242 228 L C -0.374 176.651 176.870 0.257 0.000 1.103 228 L CA 0.173 55.093 54.840 0.134 0.000 0.906 228 L CB 0.209 42.333 42.059 0.110 0.000 1.228 228 L HN 0.830 nan 8.230 nan 0.000 0.517 229 F N -0.335 119.684 119.950 0.115 0.000 2.610 229 F HA 0.693 5.220 4.527 0.000 0.000 0.355 229 F C -1.085 175.050 175.800 0.559 0.000 1.140 229 F CA -1.276 56.860 58.000 0.226 0.000 1.037 229 F CB 0.295 39.222 39.000 -0.121 0.000 1.287 229 F HN -0.387 nan 8.300 nan 0.000 0.457 230 V N 3.843 124.208 119.914 0.752 0.000 2.376 230 V HA 0.763 4.883 4.120 0.000 0.000 0.287 230 V C 0.184 176.636 176.094 0.598 0.000 1.015 230 V CA -0.895 61.730 62.300 0.541 0.000 0.834 230 V CB 1.195 33.208 31.823 0.316 0.000 1.001 230 V HN 1.061 nan 8.190 nan 0.000 0.428 231 A N 4.098 127.246 122.820 0.548 0.000 2.320 231 A HA 0.598 4.918 4.320 0.000 0.000 0.287 231 A C 0.715 178.388 177.584 0.148 0.000 1.181 231 A CA -0.016 52.134 52.037 0.189 0.000 0.831 231 A CB 1.013 20.172 19.000 0.265 0.000 1.102 231 A HN 1.462 nan 8.150 nan 0.000 0.513 232 V N 0.569 120.540 119.914 0.094 0.000 3.528 232 V HA 0.638 4.758 4.120 0.000 0.000 0.294 232 V C 0.616 176.741 176.094 0.052 0.000 1.404 232 V CA 0.521 62.884 62.300 0.105 0.000 1.065 232 V CB -0.686 31.238 31.823 0.167 0.000 0.904 232 V HN 1.409 nan 8.190 nan 0.000 0.435 233 G N -0.758 108.036 108.800 -0.010 0.000 2.495 233 G HA2 0.561 4.521 3.960 0.000 0.000 0.294 233 G HA3 0.561 4.521 3.960 0.000 0.000 0.294 233 G C -1.929 172.934 174.900 -0.062 0.000 1.397 233 G CA -0.154 44.924 45.100 -0.036 0.000 0.790 233 G HN 0.353 nan 8.290 nan 0.000 0.486 234 V N 1.318 121.206 119.914 -0.044 0.000 2.577 234 V HA 0.325 4.446 4.120 0.000 0.000 0.303 234 V C 0.806 176.894 176.094 -0.010 0.000 1.042 234 V CA -0.082 62.220 62.300 0.004 0.000 0.872 234 V CB 1.749 33.556 31.823 -0.026 0.000 0.998 234 V HN 1.011 nan 8.190 nan 0.000 0.423 235 D N 2.921 123.315 120.400 -0.010 0.000 2.116 235 D HA -0.253 4.387 4.640 0.000 0.000 0.193 235 D C 1.848 178.150 176.300 0.003 0.000 0.998 235 D CA 2.285 56.272 54.000 -0.021 0.000 0.836 235 D CB -0.575 40.203 40.800 -0.037 0.000 0.951 235 D HN 0.693 nan 8.370 nan 0.000 0.449 236 T N -2.297 112.269 114.554 0.020 0.000 2.746 236 T HA -0.170 4.180 4.350 0.000 0.000 0.267 236 T C 2.075 176.782 174.700 0.012 0.000 1.039 236 T CA 2.238 64.351 62.100 0.021 0.000 1.142 236 T CB -1.204 67.683 68.868 0.032 0.000 0.866 236 T HN 0.190 nan 8.240 nan 0.000 0.444 237 T N 2.540 117.096 114.554 0.004 0.000 2.737 237 T HA 0.147 4.498 4.350 0.000 0.000 0.265 237 T C 1.979 176.680 174.700 0.002 0.000 1.038 237 T CA 1.166 63.264 62.100 -0.003 0.000 1.144 237 T CB -0.548 68.309 68.868 -0.018 0.000 0.866 237 T HN 0.273 nan 8.240 nan 0.000 0.434 238 L N 0.370 121.595 121.223 0.003 0.000 2.013 238 L HA -0.139 4.201 4.340 0.000 0.000 0.212 238 L C 2.519 179.399 176.870 0.016 0.000 1.073 238 L CA 1.134 55.982 54.840 0.012 0.000 0.753 238 L CB -0.672 41.397 42.059 0.016 0.000 0.890 238 L HN 0.235 nan 8.230 nan 0.000 0.432 239 L N 0.054 121.285 121.223 0.014 0.000 2.005 239 L HA -0.093 4.247 4.340 0.000 0.000 0.207 239 L C 2.679 179.560 176.870 0.018 0.000 1.072 239 L CA 2.044 56.894 54.840 0.017 0.000 0.744 239 L CB -0.836 41.233 42.059 0.016 0.000 0.895 239 L HN 0.131 nan 8.230 nan 0.000 0.433 240 A N -0.370 122.459 122.820 0.015 0.000 1.883 240 A HA -0.216 4.104 4.320 0.000 0.000 0.217 240 A C 2.308 179.901 177.584 0.016 0.000 1.186 240 A CA 1.769 53.815 52.037 0.015 0.000 0.624 240 A CB -0.538 18.469 19.000 0.012 0.000 0.822 240 A HN 0.453 nan 8.150 nan 0.000 0.444 241 R N -0.460 120.048 120.500 0.013 0.000 2.090 241 R HA 0.028 4.368 4.340 0.000 0.000 0.228 241 R C 2.396 178.708 176.300 0.020 0.000 1.110 241 R CA 1.369 57.477 56.100 0.014 0.000 0.973 241 R CB -1.353 28.953 30.300 0.009 0.000 0.869 241 R HN 0.533 nan 8.270 nan 0.000 0.440 242 A N 1.285 124.119 122.820 0.023 0.000 1.898 242 A HA -0.019 4.301 4.320 0.000 0.000 0.216 242 A C 2.375 179.980 177.584 0.035 0.000 1.181 242 A CA 1.728 53.783 52.037 0.029 0.000 0.620 242 A CB -0.521 18.496 19.000 0.029 0.000 0.819 242 A HN 0.322 nan 8.150 nan 0.000 0.442 243 A N -0.363 122.476 122.820 0.031 0.000 1.898 243 A HA -0.121 4.199 4.320 0.000 0.000 0.216 243 A C 1.913 179.521 177.584 0.039 0.000 1.181 243 A CA 1.756 53.814 52.037 0.034 0.000 0.620 243 A CB -0.469 18.547 19.000 0.026 0.000 0.819 243 A HN 0.573 nan 8.150 nan 0.000 0.442 244 E N -0.230 119.990 120.200 0.032 0.000 2.051 244 E HA -0.081 4.270 4.350 0.000 0.000 0.192 244 E C 2.302 178.926 176.600 0.040 0.000 0.991 244 E CA 1.265 57.685 56.400 0.032 0.000 0.799 244 E CB -0.297 29.417 29.700 0.022 0.000 0.748 244 E HN 0.589 nan 8.360 nan 0.000 0.449 245 A N 0.675 123.517 122.820 0.036 0.000 1.902 245 A HA -0.168 4.153 4.320 0.000 0.000 0.217 245 A C 2.134 179.754 177.584 0.060 0.000 1.181 245 A CA 1.156 53.215 52.037 0.036 0.000 0.623 245 A CB -0.623 18.392 19.000 0.026 0.000 0.818 245 A HN 0.266 nan 8.150 nan 0.000 0.443 246 L N -0.039 121.233 121.223 0.083 0.000 1.989 246 L HA -0.110 4.230 4.340 0.000 0.000 0.211 246 L C 2.703 179.702 176.870 0.215 0.000 1.071 246 L CA 2.411 57.340 54.840 0.148 0.000 0.749 246 L CB -0.981 41.151 42.059 0.122 0.000 0.890 246 L HN 0.352 nan 8.230 nan 0.000 0.431 247 A N -0.418 122.485 122.820 0.139 0.000 1.892 247 A HA -0.202 4.118 4.320 0.000 0.000 0.218 247 A C 2.450 180.124 177.584 0.149 0.000 1.188 247 A CA 2.311 54.430 52.037 0.137 0.000 0.631 247 A CB -1.349 17.695 19.000 0.074 0.000 0.822 247 A HN 0.636 nan 8.150 nan 0.000 0.447 248 A N -0.622 122.253 122.820 0.092 0.000 1.972 248 A HA -0.145 4.175 4.320 0.000 0.000 0.219 248 A C 2.185 179.786 177.584 0.028 0.000 1.169 248 A CA 1.397 53.466 52.037 0.054 0.000 0.635 248 A CB -0.462 18.555 19.000 0.027 0.000 0.810 248 A HN 0.542 nan 8.150 nan 0.000 0.446 249 R N -2.029 118.479 120.500 0.013 0.000 2.241 249 R HA -0.059 4.281 4.340 0.000 0.000 0.224 249 R C 0.613 176.707 176.300 -0.343 0.000 1.101 249 R CA 1.159 57.168 56.100 -0.151 0.000 0.995 249 R CB -0.252 29.933 30.300 -0.192 0.000 0.870 249 R HN 0.611 nan 8.270 nan 0.000 0.463 250 F N -0.679 119.272 119.950 0.003 0.000 2.678 250 F HA 0.267 4.794 4.527 0.000 0.000 0.305 250 F C 1.235 177.037 175.800 0.002 0.000 1.090 250 F CA 0.142 58.144 58.000 0.003 0.000 1.272 250 F CB 0.855 39.857 39.000 0.003 0.000 1.060 250 F HN 0.042 nan 8.300 nan 0.000 0.576 251 G N 1.646 110.512 108.800 0.110 0.000 2.371 251 G HA2 0.068 4.028 3.960 0.000 0.000 0.299 251 G HA3 0.068 4.028 3.960 0.000 0.000 0.299 251 G C 0.012 174.968 174.900 0.094 0.000 1.014 251 G CA 0.256 45.403 45.100 0.077 0.000 1.097 251 G HN 0.885 nan 8.290 nan 0.000 0.512 252 A N 0.000 122.883 122.820 0.105 0.000 2.254 252 A HA 0.000 4.320 4.320 0.000 0.000 0.244 252 A CA 0.000 nan 52.037 nan 0.000 0.836 252 A CB 0.000 19.000 19.000 0.000 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486