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 2owl_1_B DATA FIRST_RESID 2 DATA SEQUENCE LWFKNLXVYR LSREISLRAE EXEKQLASXA FTPCGSQDXA KXGWVPPXGS DATA SEQUENCE HSDALTHVAN GQIVICARKE EKILPSPVIK QALEAKIAKL EAEQARKLKK DATA SEQUENCE TEKDSLKDEV LHSLLPRAFS RFSQTXXWID TVNGLIXVDC ASAKKAEDTL DATA SEQUENCE ALLRKSLGSL PVVPLSXENP IELTLTEWVR SGSAAQGFQL LDEAELKSLL DATA SEQUENCE EDGGVIRAKK QDLTSEEITN HIEAGKVVTK LALDWQQRIQ FVXCDDGSLK DATA SEQUENCE RLKFCDELRD QNEDIDREDF AQRFDADFIL XTGELAALIQ NLIEGLGGEA DATA SEQUENCE Q 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.015 0.000 1.165 2 L CA 0.000 54.882 54.840 0.070 0.000 0.813 2 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 3 W N 1.541 122.858 121.300 0.029 0.000 2.315 3 W HA 0.587 5.250 4.660 0.004 0.000 0.316 3 W C 0.164 176.873 176.519 0.317 0.000 1.211 3 W CA -0.367 56.964 57.345 -0.023 0.000 1.201 3 W CB 0.245 29.559 29.460 -0.244 0.000 1.184 3 W HN -0.273 nan 8.180 nan 0.000 0.544 4 F N 2.997 123.129 119.950 0.304 0.000 2.629 4 F HA -0.061 4.466 4.527 -0.000 0.000 0.369 4 F C 1.515 177.561 175.800 0.411 0.000 1.125 4 F CA 0.060 58.271 58.000 0.351 0.000 1.330 4 F CB 0.496 39.712 39.000 0.360 0.000 1.071 4 F HN 0.389 nan 8.300 nan 0.000 0.595 5 K N 1.235 121.846 120.400 0.351 0.000 2.370 5 K HA 0.177 4.498 4.320 0.002 0.000 0.194 5 K C 0.055 176.774 176.600 0.199 0.000 1.070 5 K CA 0.213 56.659 56.287 0.265 0.000 0.998 5 K CB 0.450 33.057 32.500 0.178 0.000 0.911 5 K HN 0.528 nan 8.250 nan 0.000 0.533 6 N N 0.183 118.979 118.700 0.161 0.000 2.853 6 N HA 0.430 5.171 4.740 0.002 0.000 0.258 6 N C -1.555 174.043 175.510 0.147 0.000 1.444 6 N CA -0.564 52.563 53.050 0.129 0.000 0.837 6 N CB 2.127 40.661 38.487 0.079 0.000 1.489 6 N HN -0.140 nan 8.380 nan 0.000 0.529 10 Y N 1.653 121.916 120.300 -0.061 0.000 2.479 10 Y HA 0.600 5.151 4.550 0.003 0.000 0.338 10 Y C 0.191 176.053 175.900 -0.064 0.000 1.055 10 Y CA -0.723 57.348 58.100 -0.047 0.000 1.023 10 Y CB 2.235 40.676 38.460 -0.033 0.000 1.287 10 Y HN 0.487 nan 8.280 nan 0.000 0.447 11 R N 2.810 123.371 120.500 0.103 0.000 2.357 11 R HA 0.370 4.711 4.340 0.002 0.000 0.296 11 R C -0.885 175.447 176.300 0.052 0.000 1.052 11 R CA -0.787 55.337 56.100 0.040 0.000 0.988 11 R CB 1.214 31.527 30.300 0.021 0.000 1.025 11 R HN 0.646 nan 8.270 nan 0.000 0.469 12 L N 3.167 124.399 121.223 0.015 0.000 2.282 12 L HA 0.084 4.425 4.340 0.002 0.000 0.287 12 L C 0.914 177.786 176.870 0.004 0.000 1.075 12 L CA 0.152 54.994 54.840 0.004 0.000 0.839 12 L CB 1.232 43.282 42.059 -0.016 0.000 1.219 12 L HN 0.761 nan 8.230 nan 0.000 0.434 13 S N 3.816 119.522 115.700 0.010 0.000 2.383 13 S HA -0.060 4.411 4.470 0.002 0.000 0.229 13 S C 0.717 175.318 174.600 0.002 0.000 1.030 13 S CA 1.269 59.473 58.200 0.008 0.000 1.002 13 S CB -0.014 63.193 63.200 0.012 0.000 0.829 13 S HN 0.628 nan 8.310 nan 0.000 0.467 14 R N -0.128 120.372 120.500 -0.000 0.000 2.808 14 R HA 0.296 4.637 4.340 0.002 0.000 0.272 14 R C -0.252 176.045 176.300 -0.005 0.000 0.995 14 R CA -0.757 55.342 56.100 -0.002 0.000 0.917 14 R CB 0.786 31.085 30.300 -0.001 0.000 1.217 14 R HN -0.126 nan 8.270 nan 0.000 0.471 15 E N 1.401 121.599 120.200 -0.004 0.000 2.492 15 E HA -0.181 4.170 4.350 0.002 0.000 0.204 15 E C 0.891 177.486 176.600 -0.007 0.000 1.073 15 E CA 0.876 57.273 56.400 -0.005 0.000 0.887 15 E CB -0.491 29.207 29.700 -0.003 0.000 0.813 15 E HN 0.644 nan 8.360 nan 0.000 0.562 16 I N -0.893 119.671 120.570 -0.009 0.000 4.624 16 I HA -0.501 3.670 4.170 0.002 0.000 0.049 16 I C 0.942 177.052 176.117 -0.011 0.000 0.621 16 I CA 1.546 62.839 61.300 -0.012 0.000 0.836 16 I CB -1.204 36.786 38.000 -0.016 0.000 0.765 16 I HN 0.169 nan 8.210 nan 0.000 0.159 17 S N -0.078 115.617 115.700 -0.009 0.000 3.295 17 S HA -0.231 4.240 4.470 0.002 0.000 0.353 17 S C 0.229 174.823 174.600 -0.009 0.000 1.155 17 S CA 1.388 59.583 58.200 -0.007 0.000 0.996 17 S CB -0.967 62.231 63.200 -0.005 0.000 0.932 17 S HN 0.343 nan 8.310 nan 0.000 0.556 18 L N 0.517 121.732 121.223 -0.013 0.000 2.488 18 L HA 0.624 4.965 4.340 0.002 0.000 0.249 18 L C 0.851 177.711 176.870 -0.016 0.000 1.151 18 L CA -0.125 54.706 54.840 -0.015 0.000 0.806 18 L CB 0.427 42.473 42.059 -0.021 0.000 1.261 18 L HN 0.347 nan 8.230 nan 0.000 0.484 19 R N 0.208 120.697 120.500 -0.018 0.000 2.494 19 R HA 0.720 5.061 4.340 0.002 0.000 0.305 19 R C -0.711 175.574 176.300 -0.025 0.000 0.959 19 R CA -0.729 55.360 56.100 -0.018 0.000 0.864 19 R CB 0.985 31.277 30.300 -0.013 0.000 1.159 19 R HN 0.551 nan 8.270 nan 0.000 0.446 20 A N 2.780 125.583 122.820 -0.027 0.000 3.017 20 A HA 0.087 4.408 4.320 0.002 0.000 0.283 20 A C -0.211 177.353 177.584 -0.032 0.000 1.892 20 A CA 0.087 52.103 52.037 -0.036 0.000 1.469 20 A CB -0.754 18.225 19.000 -0.034 0.000 0.999 20 A HN 1.013 nan 8.150 nan 0.000 0.605 21 E N 0.081 120.263 120.200 -0.031 0.000 2.209 21 E HA 0.034 4.385 4.350 0.002 0.000 0.192 21 E C 0.457 177.041 176.600 -0.026 0.000 0.979 21 E CA -0.222 56.162 56.400 -0.027 0.000 1.419 21 E CB -0.122 29.567 29.700 -0.019 0.000 3.128 21 E HN 0.692 nan 8.360 nan 0.000 0.975 25 K N 0.149 120.524 120.400 -0.041 0.000 2.262 25 K HA 0.165 4.486 4.320 0.002 0.000 0.200 25 K C 1.708 178.300 176.600 -0.014 0.000 1.049 25 K CA 0.825 57.099 56.287 -0.020 0.000 0.979 25 K CB 0.280 32.772 32.500 -0.014 0.000 0.773 25 K HN 0.012 nan 8.250 nan 0.000 0.474 26 Q N 0.243 120.026 119.800 -0.028 0.000 2.269 26 Q HA 0.045 4.386 4.340 0.002 0.000 0.201 26 Q C 1.859 177.859 176.000 0.001 0.000 0.946 26 Q CA 0.791 56.589 55.803 -0.010 0.000 0.877 26 Q CB 0.337 29.068 28.738 -0.013 0.000 0.963 26 Q HN 0.345 nan 8.270 nan 0.000 0.472 27 L N -0.331 120.845 121.223 -0.079 0.000 2.240 27 L HA -0.008 4.333 4.340 0.002 0.000 0.211 27 L C 2.313 179.219 176.870 0.060 0.000 1.106 27 L CA 0.746 55.511 54.840 -0.124 0.000 0.793 27 L CB -0.647 41.139 42.059 -0.454 0.000 0.927 27 L HN 0.046 nan 8.230 nan 0.000 0.446 28 A N 0.293 123.132 122.820 0.032 0.000 1.978 28 A HA -0.144 4.178 4.320 0.002 0.000 0.220 28 A C 1.829 179.465 177.584 0.087 0.000 1.170 28 A CA 1.418 53.492 52.037 0.062 0.000 0.636 28 A CB -0.469 18.548 19.000 0.029 0.000 0.810 28 A HN 0.491 nan 8.150 nan 0.000 0.448 32 F N 3.053 123.029 119.950 0.045 0.000 2.602 32 F HA 0.427 4.956 4.527 0.003 0.000 0.385 32 F C 1.042 176.854 175.800 0.020 0.000 1.063 32 F CA 1.870 59.876 58.000 0.009 0.000 1.233 32 F CB 0.728 39.733 39.000 0.008 0.000 1.067 32 F HN 0.730 nan 8.300 nan 0.000 0.564 33 T N 5.853 120.042 114.554 -0.609 0.000 2.863 33 T HA 0.579 4.930 4.350 0.002 0.000 0.285 33 T C -2.848 171.276 174.700 -0.961 0.000 1.009 33 T CA -2.252 59.534 62.100 -0.522 0.000 0.989 33 T CB 1.736 70.454 68.868 -0.250 0.000 1.004 33 T HN 0.327 nan 8.240 nan 0.000 0.455 34 P HA 0.141 nan 4.420 nan 0.000 0.270 34 P C 0.037 177.224 177.300 -0.187 0.000 1.227 34 P CA -0.581 62.365 63.100 -0.256 0.000 0.788 34 P CB 0.222 31.984 31.700 0.102 0.000 0.926 35 C N 1.473 120.732 119.300 -0.069 0.000 2.538 35 C HA 0.234 4.695 4.460 0.002 0.000 0.408 35 C C 1.717 176.685 174.990 -0.036 0.000 1.421 35 C CA 0.594 59.581 59.018 -0.051 0.000 1.642 35 C CB -1.195 26.533 27.740 -0.021 0.000 2.553 35 C HN 0.655 nan 8.230 nan 0.000 0.604 36 G N 2.616 111.385 108.800 -0.052 0.000 2.539 36 G HA2 0.361 4.322 3.960 0.002 0.000 0.258 36 G HA3 0.361 4.322 3.960 0.002 0.000 0.258 36 G C 1.037 175.910 174.900 -0.044 0.000 1.202 36 G CA 0.337 45.411 45.100 -0.042 0.000 0.851 36 G HN 1.144 nan 8.290 nan 0.000 0.556 37 S N -0.009 115.664 115.700 -0.045 0.000 2.455 37 S HA -0.260 4.212 4.470 0.002 0.000 0.252 37 S C 1.455 175.993 174.600 -0.103 0.000 1.075 37 S CA 2.165 60.324 58.200 -0.069 0.000 1.038 37 S CB -0.163 62.990 63.200 -0.079 0.000 0.835 37 S HN 0.567 nan 8.310 nan 0.000 0.482 38 Q N 0.395 120.137 119.800 -0.098 0.000 2.164 38 Q HA 0.325 4.667 4.340 0.002 0.000 0.226 38 Q C -0.502 175.457 176.000 -0.067 0.000 0.813 38 Q CA -0.122 55.616 55.803 -0.108 0.000 0.978 38 Q CB 0.372 29.037 28.738 -0.121 0.000 1.149 38 Q HN 0.599 nan 8.270 nan 0.000 0.489 45 W N 0.241 121.632 121.300 0.151 0.000 2.438 45 W HA 0.611 5.272 4.660 0.001 0.000 0.324 45 W C 0.353 176.919 176.519 0.078 0.000 1.119 45 W CA -0.569 56.828 57.345 0.087 0.000 1.221 45 W CB 1.968 31.463 29.460 0.059 0.000 1.253 45 W HN 0.501 nan 8.180 nan 0.000 0.555 46 V N 0.227 120.309 119.914 0.282 0.000 3.007 46 V HA 0.627 4.748 4.120 0.002 0.000 0.311 46 V C -2.792 173.349 176.094 0.079 0.000 1.120 46 V CA -3.620 58.756 62.300 0.125 0.000 0.980 46 V CB 1.659 33.476 31.823 -0.010 0.000 1.033 46 V HN 0.283 nan 8.190 nan 0.000 0.429 47 P HA 0.190 nan 4.420 nan 0.000 0.258 47 P C -2.400 174.854 177.300 -0.077 0.000 1.172 47 P CA 0.014 63.080 63.100 -0.058 0.000 0.762 47 P CB -0.268 31.369 31.700 -0.106 0.000 0.764 51 S N 0.008 115.430 115.700 -0.464 0.000 2.370 51 S HA -0.096 4.375 4.470 0.002 0.000 0.226 51 S C 1.926 176.283 174.600 -0.404 0.000 1.033 51 S CA 1.765 59.683 58.200 -0.470 0.000 1.011 51 S CB -0.468 62.382 63.200 -0.583 0.000 0.852 51 S HN 0.516 nan 8.310 nan 0.000 0.457 52 H N 0.265 119.204 119.070 -0.217 0.000 2.560 52 H HA 0.228 4.785 4.556 0.002 0.000 0.283 52 H C 0.814 176.049 175.328 -0.155 0.000 1.028 52 H CA 0.798 56.730 56.048 -0.192 0.000 1.221 52 H CB -0.201 29.444 29.762 -0.195 0.000 1.363 52 H HN 0.275 nan 8.280 nan 0.000 0.594 53 S N -0.552 115.086 115.700 -0.104 0.000 2.537 53 S HA 0.176 4.647 4.470 0.002 0.000 0.271 53 S C -0.572 173.966 174.600 -0.103 0.000 1.148 53 S CA -0.791 57.349 58.200 -0.099 0.000 0.868 53 S CB 1.779 64.892 63.200 -0.145 0.000 1.115 53 S HN -0.004 nan 8.310 nan 0.000 0.461 54 D N 1.788 122.146 120.400 -0.069 0.000 2.363 54 D HA 0.387 5.028 4.640 0.002 0.000 0.214 54 D C 0.413 176.689 176.300 -0.040 0.000 1.093 54 D CA 0.210 54.179 54.000 -0.052 0.000 0.837 54 D CB 0.910 41.690 40.800 -0.034 0.000 0.948 54 D HN 0.657 nan 8.370 nan 0.000 0.507 55 A N 0.436 123.225 122.820 -0.052 0.000 2.331 55 A HA 0.386 4.707 4.320 0.002 0.000 0.283 55 A C 1.113 178.670 177.584 -0.045 0.000 1.142 55 A CA -0.369 51.644 52.037 -0.041 0.000 0.812 55 A CB 0.519 19.497 19.000 -0.038 0.000 1.074 55 A HN 0.185 nan 8.150 nan 0.000 0.497 56 L N 1.579 122.785 121.223 -0.028 0.000 2.554 56 L HA 0.091 4.433 4.340 0.002 0.000 0.226 56 L C 1.132 177.965 176.870 -0.061 0.000 1.137 56 L CA 0.926 55.755 54.840 -0.018 0.000 0.863 56 L CB -0.579 41.481 42.059 0.002 0.000 0.985 56 L HN 0.865 nan 8.230 nan 0.000 0.451 57 T N -3.403 111.112 114.554 -0.065 0.000 2.893 57 T HA 0.472 4.823 4.350 0.002 0.000 0.291 57 T C -1.049 173.638 174.700 -0.023 0.000 1.028 57 T CA -0.672 61.389 62.100 -0.066 0.000 0.995 57 T CB 2.404 71.219 68.868 -0.088 0.000 1.051 57 T HN 0.110 nan 8.240 nan 0.000 0.470 58 H N 0.992 119.967 119.070 -0.159 0.000 2.589 58 H HA 0.728 5.285 4.556 0.002 0.000 0.351 58 H C -1.490 173.746 175.328 -0.152 0.000 1.074 58 H CA -0.602 55.333 56.048 -0.188 0.000 1.203 58 H CB 1.658 31.252 29.762 -0.280 0.000 1.558 58 H HN 0.677 nan 8.280 nan 0.000 0.522 59 V N 3.241 122.860 119.914 -0.493 0.000 2.735 59 V HA 0.855 4.976 4.120 0.002 0.000 0.310 59 V C -0.664 175.331 176.094 -0.167 0.000 1.061 59 V CA -0.309 61.880 62.300 -0.185 0.000 0.913 59 V CB 1.497 33.275 31.823 -0.076 0.000 1.005 59 V HN 1.039 nan 8.190 nan 0.000 0.428 60 A N 3.191 126.072 122.820 0.102 0.000 2.509 60 A HA 0.691 5.012 4.320 0.002 0.000 0.282 60 A C -0.025 177.589 177.584 0.051 0.000 1.054 60 A CA -0.512 51.573 52.037 0.079 0.000 0.820 60 A CB 0.614 19.718 19.000 0.173 0.000 1.333 60 A HN 1.004 nan 8.150 nan 0.000 0.409 61 N N 1.141 119.854 118.700 0.021 0.000 2.776 61 N HA -0.189 4.553 4.740 0.002 0.000 0.250 61 N C 1.030 176.561 175.510 0.034 0.000 1.112 61 N CA 2.692 55.749 53.050 0.011 0.000 0.733 61 N CB -1.307 37.166 38.487 -0.023 0.000 1.097 61 N HN 2.418 nan 8.380 nan 0.000 0.558 62 G N -1.299 107.533 108.800 0.054 0.000 2.162 62 G HA2 -0.343 3.618 3.960 0.002 0.000 0.260 62 G HA3 -0.343 3.618 3.960 0.002 0.000 0.260 62 G C -0.267 174.714 174.900 0.136 0.000 0.976 62 G CA 0.476 45.619 45.100 0.072 0.000 0.655 62 G HN 0.388 nan 8.290 nan 0.000 0.533 63 Q N 0.405 120.317 119.800 0.186 0.000 2.441 63 Q HA 0.586 4.928 4.340 0.002 0.000 0.234 63 Q C 0.660 176.966 176.000 0.510 0.000 1.078 63 Q CA 0.004 56.026 55.803 0.366 0.000 0.907 63 Q CB 0.514 29.312 28.738 0.101 0.000 1.269 63 Q HN 0.595 nan 8.270 nan 0.000 0.502 64 I N 0.952 121.791 120.570 0.448 0.000 2.499 64 I HA 0.434 4.605 4.170 0.002 0.000 0.296 64 I C 0.091 176.489 176.117 0.468 0.000 0.992 64 I CA -0.985 60.514 61.300 0.332 0.000 1.297 64 I CB 1.597 39.680 38.000 0.138 0.000 1.410 64 I HN 0.136 nan 8.210 nan 0.000 0.507 65 V N 6.931 126.981 119.914 0.227 0.000 2.709 65 V HA 0.642 4.763 4.120 0.002 0.000 0.308 65 V C -0.533 175.617 176.094 0.094 0.000 1.062 65 V CA -0.451 61.982 62.300 0.222 0.000 0.901 65 V CB 1.805 33.635 31.823 0.012 0.000 1.003 65 V HN 0.635 nan 8.190 nan 0.000 0.425 66 I N 3.755 124.403 120.570 0.129 0.000 3.108 66 I HA 0.850 5.021 4.170 0.002 0.000 0.312 66 I C -1.018 175.237 176.117 0.231 0.000 1.095 66 I CA -0.704 60.629 61.300 0.054 0.000 1.000 66 I CB 2.103 39.953 38.000 -0.250 0.000 1.229 66 I HN 0.733 nan 8.210 nan 0.000 0.454 67 C N 3.303 122.806 119.300 0.338 0.000 2.607 67 C HA 0.838 5.300 4.460 0.002 0.000 0.350 67 C C 0.011 175.242 174.990 0.402 0.000 1.101 67 C CA 0.053 59.267 59.018 0.327 0.000 1.282 67 C CB 0.377 28.225 27.740 0.179 0.000 1.825 67 C HN 1.063 nan 8.230 nan 0.000 0.460 68 A N 5.794 128.758 122.820 0.240 0.000 2.301 68 A HA 0.852 5.173 4.320 0.002 0.000 0.312 68 A C -0.295 177.243 177.584 -0.077 0.000 1.182 68 A CA -0.436 51.561 52.037 -0.067 0.000 0.826 68 A CB 0.597 19.431 19.000 -0.276 0.000 1.134 68 A HN 0.964 nan 8.150 nan 0.000 0.501 69 R N 1.402 121.819 120.500 -0.139 0.000 2.534 69 R HA 0.558 4.899 4.340 0.002 0.000 0.301 69 R C -1.116 175.127 176.300 -0.095 0.000 0.961 69 R CA -0.644 55.333 56.100 -0.205 0.000 0.871 69 R CB 1.206 31.201 30.300 -0.509 0.000 1.170 69 R HN 0.582 nan 8.270 nan 0.000 0.446 70 K N 2.192 122.576 120.400 -0.028 0.000 2.259 70 K HA 0.295 4.616 4.320 0.002 0.000 0.252 70 K C -1.548 175.122 176.600 0.116 0.000 0.936 70 K CA -0.555 55.776 56.287 0.073 0.000 0.810 70 K CB 1.709 34.212 32.500 0.005 0.000 1.143 70 K HN 0.639 nan 8.250 nan 0.000 0.427 71 E N 2.718 123.015 120.200 0.161 0.000 2.256 71 E HA 0.318 4.669 4.350 0.002 0.000 0.268 71 E C -1.337 175.205 176.600 -0.096 0.000 0.877 71 E CA -0.504 55.863 56.400 -0.057 0.000 0.757 71 E CB 1.309 31.055 29.700 0.076 0.000 1.183 71 E HN 0.679 nan 8.360 nan 0.000 0.418 72 E N 2.795 122.878 120.200 -0.196 0.000 2.292 72 E HA 0.309 4.660 4.350 0.002 0.000 0.272 72 E C -1.156 175.356 176.600 -0.147 0.000 0.881 72 E CA -1.223 55.100 56.400 -0.127 0.000 0.754 72 E CB 1.629 31.278 29.700 -0.085 0.000 1.201 72 E HN 0.130 nan 8.360 nan 0.000 0.425 73 K N 1.855 122.193 120.400 -0.103 0.000 2.451 73 K HA 0.154 4.476 4.320 0.002 0.000 0.280 73 K C -0.018 176.541 176.600 -0.068 0.000 1.020 73 K CA 0.154 56.390 56.287 -0.086 0.000 1.008 73 K CB 0.146 32.601 32.500 -0.075 0.000 0.917 73 K HN 0.550 nan 8.250 nan 0.000 0.478 74 I N 4.656 125.197 120.570 -0.048 0.000 2.352 74 I HA -0.063 4.108 4.170 0.002 0.000 0.303 74 I C 0.075 176.159 176.117 -0.055 0.000 1.194 74 I CA -0.127 61.158 61.300 -0.024 0.000 1.518 74 I CB -0.059 37.971 38.000 0.050 0.000 1.489 74 I HN 0.107 nan 8.210 nan 0.000 0.702 75 L N 8.783 129.974 121.223 -0.054 0.000 2.488 75 L HA 0.578 4.919 4.340 0.002 0.000 0.250 75 L C -2.394 174.451 176.870 -0.041 0.000 1.280 75 L CA -1.887 52.916 54.840 -0.060 0.000 0.929 75 L CB 0.255 42.274 42.059 -0.066 0.000 1.200 75 L HN 0.152 nan 8.230 nan 0.000 0.495 76 P HA 0.159 nan 4.420 nan 0.000 0.264 76 P C 1.030 178.316 177.300 -0.023 0.000 1.183 76 P CA 0.353 63.439 63.100 -0.023 0.000 0.763 76 P CB 0.714 32.404 31.700 -0.017 0.000 0.807 77 S N 4.133 119.822 115.700 -0.018 0.000 2.423 77 S HA -0.164 4.308 4.470 0.002 0.000 0.238 77 S C -0.924 173.667 174.600 -0.014 0.000 1.028 77 S CA 1.315 59.506 58.200 -0.016 0.000 1.000 77 S CB -2.034 61.159 63.200 -0.013 0.000 0.797 77 S HN 0.415 nan 8.310 nan 0.000 0.487 78 P HA 0.089 nan 4.420 nan 0.000 0.215 78 P C 1.731 179.023 177.300 -0.014 0.000 1.157 78 P CA 0.517 63.610 63.100 -0.011 0.000 0.856 78 P CB -0.215 31.479 31.700 -0.009 0.000 0.786 79 V N 0.031 119.934 119.914 -0.019 0.000 2.287 79 V HA -0.257 3.864 4.120 0.002 0.000 0.248 79 V C 2.410 178.489 176.094 -0.025 0.000 1.053 79 V CA 1.682 63.967 62.300 -0.025 0.000 1.027 79 V CB -1.177 30.625 31.823 -0.035 0.000 0.646 79 V HN 0.012 nan 8.190 nan 0.000 0.447 80 I N -0.033 120.522 120.570 -0.025 0.000 2.069 80 I HA -0.359 3.812 4.170 0.002 0.000 0.237 80 I C 2.595 178.703 176.117 -0.016 0.000 1.053 80 I CA 2.415 63.703 61.300 -0.021 0.000 1.311 80 I CB -0.476 37.513 38.000 -0.019 0.000 1.030 80 I HN 0.274 nan 8.210 nan 0.000 0.398 81 K N 0.935 121.326 120.400 -0.014 0.000 2.001 81 K HA -0.333 3.989 4.320 0.002 0.000 0.214 81 K C 2.195 178.789 176.600 -0.010 0.000 1.050 81 K CA 2.312 58.593 56.287 -0.011 0.000 0.934 81 K CB -0.343 32.152 32.500 -0.009 0.000 0.718 81 K HN 0.243 nan 8.250 nan 0.000 0.443 82 Q N 0.418 120.212 119.800 -0.011 0.000 2.152 82 Q HA -0.156 4.185 4.340 0.002 0.000 0.206 82 Q C 1.717 177.711 176.000 -0.010 0.000 0.985 82 Q CA 2.338 58.135 55.803 -0.010 0.000 0.863 82 Q CB -0.619 28.113 28.738 -0.010 0.000 0.904 82 Q HN 0.407 nan 8.270 nan 0.000 0.422 83 A N -0.207 122.605 122.820 -0.012 0.000 2.014 83 A HA 0.017 4.339 4.320 0.002 0.000 0.218 83 A C 2.018 179.597 177.584 -0.009 0.000 1.163 83 A CA 1.030 53.060 52.037 -0.012 0.000 0.652 83 A CB -0.582 18.409 19.000 -0.015 0.000 0.808 83 A HN 0.463 nan 8.150 nan 0.000 0.449 84 L N -0.250 120.968 121.223 -0.009 0.000 1.993 84 L HA -0.097 4.244 4.340 0.002 0.000 0.206 84 L C 2.339 179.205 176.870 -0.007 0.000 1.074 84 L CA 1.962 56.798 54.840 -0.007 0.000 0.746 84 L CB -0.483 41.572 42.059 -0.007 0.000 0.896 84 L HN 0.454 nan 8.230 nan 0.000 0.435 85 E N -0.383 119.813 120.200 -0.007 0.000 2.169 85 E HA -0.339 4.012 4.350 0.002 0.000 0.202 85 E C 2.009 178.605 176.600 -0.006 0.000 1.016 85 E CA 1.290 57.686 56.400 -0.006 0.000 0.817 85 E CB -0.312 29.385 29.700 -0.006 0.000 0.736 85 E HN 0.669 nan 8.360 nan 0.000 0.462 86 A N 0.836 123.652 122.820 -0.006 0.000 1.968 86 A HA -0.164 4.157 4.320 0.002 0.000 0.217 86 A C 2.011 179.592 177.584 -0.005 0.000 1.169 86 A CA 1.428 53.462 52.037 -0.006 0.000 0.638 86 A CB -0.141 18.855 19.000 -0.006 0.000 0.812 86 A HN 0.032 nan 8.150 nan 0.000 0.446 87 K N 0.030 120.427 120.400 -0.006 0.000 2.166 87 K HA 0.050 4.371 4.320 0.002 0.000 0.201 87 K C 1.845 178.442 176.600 -0.006 0.000 1.052 87 K CA 0.995 57.279 56.287 -0.005 0.000 0.969 87 K CB -0.346 32.150 32.500 -0.006 0.000 0.761 87 K HN 0.626 nan 8.250 nan 0.000 0.459 88 I N -1.300 119.267 120.570 -0.006 0.000 2.142 88 I HA -0.087 4.084 4.170 0.002 0.000 0.240 88 I C 1.802 177.916 176.117 -0.005 0.000 1.078 88 I CA 1.534 62.831 61.300 -0.005 0.000 1.343 88 I CB -0.642 37.355 38.000 -0.005 0.000 1.046 88 I HN -0.059 nan 8.210 nan 0.000 0.405 89 A N 0.373 123.190 122.820 -0.005 0.000 2.142 89 A HA -0.059 4.262 4.320 0.002 0.000 0.208 89 A C 1.913 179.494 177.584 -0.004 0.000 1.344 89 A CA 1.388 53.422 52.037 -0.004 0.000 1.045 89 A CB -0.834 18.163 19.000 -0.004 0.000 0.784 89 A HN 0.658 nan 8.150 nan 0.000 0.509 90 K N -0.993 119.405 120.400 -0.004 0.000 2.462 90 K HA 0.305 4.626 4.320 0.002 0.000 0.201 90 K C 0.703 177.301 176.600 -0.004 0.000 1.268 90 K CA 0.231 56.515 56.287 -0.004 0.000 0.933 90 K CB 0.061 32.559 32.500 -0.004 0.000 1.162 90 K HN 0.319 nan 8.250 nan 0.000 0.527 91 L N 2.306 123.526 121.223 -0.005 0.000 2.855 91 L HA 0.175 4.516 4.340 0.002 0.000 0.245 91 L C -0.134 176.733 176.870 -0.005 0.000 1.276 91 L CA 0.508 55.345 54.840 -0.005 0.000 1.118 91 L CB -0.207 41.848 42.059 -0.006 0.000 1.444 91 L HN 0.213 nan 8.230 nan 0.000 0.440 92 E N -0.295 119.903 120.200 -0.004 0.000 2.685 92 E HA 0.188 4.539 4.350 0.002 0.000 0.208 92 E C 1.333 177.931 176.600 -0.003 0.000 0.996 92 E CA -0.074 56.324 56.400 -0.004 0.000 1.054 92 E CB 0.854 30.552 29.700 -0.003 0.000 1.075 92 E HN 0.476 nan 8.360 nan 0.000 0.460 93 A N 1.511 124.329 122.820 -0.004 0.000 1.835 93 A HA -0.024 4.297 4.320 0.002 0.000 0.213 93 A C 0.900 178.482 177.584 -0.003 0.000 1.210 93 A CA 0.846 52.881 52.037 -0.003 0.000 0.605 93 A CB 0.268 19.266 19.000 -0.003 0.000 0.860 93 A HN 0.081 nan 8.150 nan 0.000 0.447 94 E N 0.108 120.306 120.200 -0.003 0.000 2.248 94 E HA 0.380 4.732 4.350 0.002 0.000 0.267 94 E C -0.793 175.805 176.600 -0.004 0.000 0.877 94 E CA -0.729 55.669 56.400 -0.003 0.000 0.759 94 E CB 1.294 30.992 29.700 -0.003 0.000 1.182 94 E HN 0.357 nan 8.360 nan 0.000 0.418 95 Q N 0.395 120.192 119.800 -0.003 0.000 2.422 95 Q HA 0.423 4.764 4.340 0.002 0.000 0.179 95 Q C -0.137 175.861 176.000 -0.004 0.000 1.119 95 Q CA 0.116 55.916 55.803 -0.004 0.000 1.063 95 Q CB 0.247 28.983 28.738 -0.003 0.000 2.493 95 Q HN 0.762 nan 8.270 nan 0.000 0.545 96 A N 0.412 123.230 122.820 -0.004 0.000 3.757 96 A HA -0.118 4.204 4.320 0.002 0.000 0.242 96 A C 0.831 178.412 177.584 -0.005 0.000 1.247 96 A CA 0.913 52.947 52.037 -0.004 0.000 0.774 96 A CB -1.801 17.197 19.000 -0.005 0.000 0.990 96 A HN 0.720 nan 8.150 nan 0.000 0.453 97 R N 0.947 121.445 120.500 -0.004 0.000 2.119 97 R HA -0.156 4.185 4.340 0.002 0.000 0.246 97 R C 0.639 176.936 176.300 -0.005 0.000 1.146 97 R CA 1.844 57.941 56.100 -0.004 0.000 0.962 97 R CB -0.325 29.972 30.300 -0.004 0.000 0.863 97 R HN 0.736 nan 8.270 nan 0.000 0.442 98 K N 0.622 121.019 120.400 -0.005 0.000 3.260 98 K HA -0.199 4.122 4.320 0.002 0.000 0.425 98 K C 0.155 176.752 176.600 -0.006 0.000 1.574 98 K CA 1.356 57.639 56.287 -0.005 0.000 1.209 98 K CB -0.315 32.182 32.500 -0.005 0.000 1.257 98 K HN 0.409 nan 8.250 nan 0.000 0.377 99 L N 1.464 122.684 121.223 -0.006 0.000 3.879 99 L HA -0.290 4.051 4.340 0.002 0.000 0.481 99 L C 1.032 177.898 176.870 -0.007 0.000 1.232 99 L CA 0.708 55.544 54.840 -0.007 0.000 0.736 99 L CB -1.111 40.943 42.059 -0.007 0.000 1.511 99 L HN 0.646 nan 8.230 nan 0.000 0.830 100 K N 1.089 121.486 120.400 -0.006 0.000 2.591 100 K HA -0.038 4.284 4.320 0.002 0.000 0.197 100 K C 1.683 178.279 176.600 -0.006 0.000 1.026 100 K CA 0.618 56.902 56.287 -0.006 0.000 1.127 100 K CB 0.193 32.690 32.500 -0.005 0.000 0.871 100 K HN 0.683 nan 8.250 nan 0.000 0.507 101 K N -1.182 119.215 120.400 -0.006 0.000 2.266 101 K HA 0.018 4.340 4.320 0.002 0.000 0.209 101 K C 1.282 177.878 176.600 -0.007 0.000 1.065 101 K CA 0.816 57.099 56.287 -0.006 0.000 0.946 101 K CB 0.044 32.541 32.500 -0.006 0.000 1.069 101 K HN -0.080 nan 8.250 nan 0.000 0.472 102 T N -1.946 112.603 114.554 -0.008 0.000 3.084 102 T HA 0.292 4.643 4.350 0.002 0.000 0.270 102 T C 0.912 175.606 174.700 -0.010 0.000 1.008 102 T CA -0.320 61.775 62.100 -0.009 0.000 0.900 102 T CB 0.887 69.749 68.868 -0.009 0.000 1.084 102 T HN 0.150 nan 8.240 nan 0.000 0.538 103 E N 1.612 121.806 120.200 -0.010 0.000 2.152 103 E HA 0.119 4.470 4.350 0.002 0.000 0.195 103 E C 2.193 178.787 176.600 -0.010 0.000 0.934 103 E CA 0.188 56.582 56.400 -0.011 0.000 0.869 103 E CB 0.039 29.733 29.700 -0.010 0.000 0.842 103 E HN 0.188 nan 8.360 nan 0.000 0.472 104 K N 1.755 122.150 120.400 -0.009 0.000 2.160 104 K HA -0.270 4.051 4.320 0.002 0.000 0.206 104 K C 1.421 178.016 176.600 -0.008 0.000 1.047 104 K CA 2.276 58.558 56.287 -0.008 0.000 0.930 104 K CB -0.386 32.110 32.500 -0.007 0.000 0.720 104 K HN 0.243 nan 8.250 nan 0.000 0.450 105 D N 0.971 121.366 120.400 -0.009 0.000 2.077 105 D HA -0.164 4.477 4.640 0.002 0.000 0.193 105 D C 1.618 177.912 176.300 -0.011 0.000 0.989 105 D CA 2.727 56.722 54.000 -0.009 0.000 0.831 105 D CB -0.232 40.563 40.800 -0.009 0.000 0.979 105 D HN 0.343 nan 8.370 nan 0.000 0.449 106 S N -0.921 114.771 115.700 -0.013 0.000 2.584 106 S HA -0.072 4.399 4.470 0.002 0.000 0.240 106 S C 1.770 176.359 174.600 -0.018 0.000 0.975 106 S CA 0.228 58.417 58.200 -0.018 0.000 0.949 106 S CB -0.275 62.912 63.200 -0.022 0.000 0.761 106 S HN 0.307 nan 8.310 nan 0.000 0.536 107 L N 1.444 122.659 121.223 -0.013 0.000 2.145 107 L HA 0.165 4.507 4.340 0.002 0.000 0.201 107 L C 2.361 179.227 176.870 -0.005 0.000 1.075 107 L CA 1.288 56.123 54.840 -0.010 0.000 0.773 107 L CB -0.314 41.740 42.059 -0.009 0.000 0.936 107 L HN 0.150 nan 8.230 nan 0.000 0.451 108 K N -0.296 120.102 120.400 -0.004 0.000 2.059 108 K HA -0.245 4.076 4.320 0.002 0.000 0.212 108 K C 1.622 178.226 176.600 0.007 0.000 1.050 108 K CA 1.883 58.169 56.287 -0.001 0.000 0.927 108 K CB -0.736 31.762 32.500 -0.003 0.000 0.714 108 K HN 0.382 nan 8.250 nan 0.000 0.447 109 D N 0.788 121.191 120.400 0.005 0.000 2.149 109 D HA -0.185 4.457 4.640 0.002 0.000 0.198 109 D C 1.908 178.231 176.300 0.038 0.000 0.990 109 D CA 1.133 55.143 54.000 0.017 0.000 0.839 109 D CB -0.036 40.761 40.800 -0.004 0.000 0.948 109 D HN 0.401 nan 8.370 nan 0.000 0.460 110 E N 0.421 120.630 120.200 0.015 0.000 2.076 110 E HA -0.086 4.265 4.350 0.002 0.000 0.190 110 E C 2.323 178.952 176.600 0.048 0.000 0.979 110 E CA 0.179 56.593 56.400 0.023 0.000 0.807 110 E CB 0.338 30.033 29.700 -0.007 0.000 0.761 110 E HN -0.030 nan 8.360 nan 0.000 0.454 111 V N 1.379 121.308 119.914 0.024 0.000 2.282 111 V HA -0.292 3.829 4.120 0.002 0.000 0.249 111 V C 2.417 178.522 176.094 0.019 0.000 1.057 111 V CA 1.451 63.760 62.300 0.015 0.000 1.032 111 V CB -0.428 31.396 31.823 0.002 0.000 0.645 111 V HN 0.256 nan 8.190 nan 0.000 0.447 112 L N -0.787 120.453 121.223 0.028 0.000 1.994 112 L HA -0.173 4.168 4.340 0.002 0.000 0.208 112 L C 2.458 179.344 176.870 0.027 0.000 1.071 112 L CA 2.255 57.106 54.840 0.017 0.000 0.745 112 L CB -0.903 41.169 42.059 0.021 0.000 0.892 112 L HN 0.427 nan 8.230 nan 0.000 0.431 113 H N -1.561 117.493 119.070 -0.027 0.000 2.387 113 H HA -0.144 4.413 4.556 0.002 0.000 0.299 113 H C 2.354 177.665 175.328 -0.028 0.000 1.099 113 H CA 1.875 57.907 56.048 -0.026 0.000 1.315 113 H CB 0.196 29.945 29.762 -0.021 0.000 1.380 113 H HN 0.263 nan 8.280 nan 0.000 0.513 114 S N -0.540 115.215 115.700 0.091 0.000 2.355 114 S HA -0.097 4.374 4.470 0.002 0.000 0.222 114 S C 2.123 176.704 174.600 -0.031 0.000 1.031 114 S CA 1.390 59.607 58.200 0.029 0.000 0.993 114 S CB -0.108 63.109 63.200 0.028 0.000 0.859 114 S HN 0.322 nan 8.310 nan 0.000 0.453 115 L N 0.673 121.872 121.223 -0.040 0.000 2.168 115 L HA 0.120 4.461 4.340 0.002 0.000 0.203 115 L C 2.183 178.995 176.870 -0.095 0.000 1.078 115 L CA 0.407 55.206 54.840 -0.069 0.000 0.780 115 L CB -0.525 41.496 42.059 -0.062 0.000 0.939 115 L HN 0.216 nan 8.230 nan 0.000 0.451 116 L N 0.339 121.507 121.223 -0.093 0.000 2.034 116 L HA -0.237 4.104 4.340 0.002 0.000 0.217 116 L C -0.340 176.460 176.870 -0.116 0.000 1.077 116 L CA 1.874 56.650 54.840 -0.106 0.000 0.769 116 L CB -1.482 40.514 42.059 -0.106 0.000 0.890 116 L HN 0.246 nan 8.230 nan 0.000 0.435 117 P HA -0.118 nan 4.420 nan 0.000 0.228 117 P C 1.138 178.381 177.300 -0.096 0.000 1.151 117 P CA 1.172 64.209 63.100 -0.104 0.000 0.770 117 P CB 0.001 31.635 31.700 -0.110 0.000 0.786 118 R N -0.617 119.805 120.500 -0.130 0.000 2.128 118 R HA 0.252 4.594 4.340 0.002 0.000 0.211 118 R C 1.020 177.128 176.300 -0.322 0.000 1.067 118 R CA 0.105 56.096 56.100 -0.182 0.000 1.010 118 R CB -0.405 29.787 30.300 -0.180 0.000 0.922 118 R HN 0.088 nan 8.270 nan 0.000 0.457 119 A N 1.719 124.377 122.820 -0.270 0.000 2.561 119 A HA 0.136 4.457 4.320 0.002 0.000 0.234 119 A C -0.327 177.131 177.584 -0.211 0.000 1.055 119 A CA 0.322 52.181 52.037 -0.298 0.000 0.756 119 A CB -0.051 18.852 19.000 -0.162 0.000 0.986 119 A HN 0.032 nan 8.150 nan 0.000 0.505 120 F N 0.516 120.447 119.950 -0.031 0.000 2.403 120 F HA 0.569 5.097 4.527 0.002 0.000 0.326 120 F C 1.069 176.828 175.800 -0.070 0.000 1.099 120 F CA -0.731 57.255 58.000 -0.023 0.000 1.036 120 F CB 1.139 40.136 39.000 -0.006 0.000 1.336 120 F HN 0.417 nan 8.300 nan 0.000 0.497 121 S N -0.017 115.756 115.700 0.121 0.000 2.482 121 S HA 0.570 5.041 4.470 0.002 0.000 0.303 121 S C -0.611 173.806 174.600 -0.305 0.000 1.091 121 S CA -0.719 57.362 58.200 -0.198 0.000 1.057 121 S CB 1.585 64.529 63.200 -0.426 0.000 1.031 121 S HN 0.450 nan 8.310 nan 0.000 0.485 122 R N 1.747 122.031 120.500 -0.360 0.000 2.346 122 R HA 0.508 4.849 4.340 0.002 0.000 0.311 122 R C -1.576 174.408 176.300 -0.528 0.000 0.983 122 R CA -0.318 55.608 56.100 -0.291 0.000 0.880 122 R CB 0.511 30.743 30.300 -0.114 0.000 1.100 122 R HN 0.477 nan 8.270 nan 0.000 0.453 123 F N 1.973 121.925 119.950 0.003 0.000 2.444 123 F HA 0.379 4.906 4.527 0.001 0.000 0.342 123 F C 0.245 176.021 175.800 -0.041 0.000 1.121 123 F CA -0.530 57.451 58.000 -0.032 0.000 0.997 123 F CB 2.050 41.013 39.000 -0.062 0.000 1.130 123 F HN 0.429 nan 8.300 nan 0.000 0.454 124 S N 2.571 118.340 115.700 0.115 0.000 2.566 124 S HA 0.714 5.185 4.470 0.002 0.000 0.298 124 S C -1.107 173.499 174.600 0.012 0.000 1.083 124 S CA -1.075 57.158 58.200 0.056 0.000 0.978 124 S CB 2.215 65.430 63.200 0.026 0.000 1.073 124 S HN 0.591 nan 8.310 nan 0.000 0.491 125 Q N 0.591 120.389 119.800 -0.003 0.000 2.387 125 Q HA 0.724 5.066 4.340 0.002 0.000 0.273 125 Q C -0.798 175.201 176.000 -0.001 0.000 1.089 125 Q CA -0.797 54.993 55.803 -0.021 0.000 0.824 125 Q CB 2.357 31.084 28.738 -0.019 0.000 1.367 125 Q HN 0.797 nan 8.270 nan 0.000 0.443 130 I N 5.832 126.441 120.570 0.065 0.000 2.330 130 I HA 0.170 4.341 4.170 0.002 0.000 0.289 130 I C 0.103 176.138 176.117 -0.138 0.000 1.001 130 I CA -0.395 60.825 61.300 -0.133 0.000 1.193 130 I CB 1.366 39.365 38.000 -0.001 0.000 1.345 130 I HN 0.296 nan 8.210 nan 0.000 0.461 131 D N 5.449 125.631 120.400 -0.364 0.000 2.524 131 D HA 0.061 4.702 4.640 0.002 0.000 0.222 131 D C 1.404 177.671 176.300 -0.056 0.000 1.142 131 D CA -0.162 53.751 54.000 -0.146 0.000 0.973 131 D CB 0.842 41.464 40.800 -0.297 0.000 1.025 131 D HN 0.697 nan 8.370 nan 0.000 0.519 132 T N -0.683 113.876 114.554 0.008 0.000 2.652 132 T HA -0.203 4.148 4.350 0.002 0.000 0.267 132 T C 2.118 176.820 174.700 0.004 0.000 1.039 132 T CA 1.438 63.540 62.100 0.003 0.000 1.153 132 T CB -0.660 68.221 68.868 0.021 0.000 0.863 132 T HN 0.134 nan 8.240 nan 0.000 0.428 133 V N 3.555 123.481 119.914 0.020 0.000 2.240 133 V HA -0.388 3.733 4.120 0.002 0.000 0.257 133 V C 2.546 178.641 176.094 0.002 0.000 1.067 133 V CA 2.548 64.858 62.300 0.016 0.000 1.067 133 V CB -1.059 30.782 31.823 0.030 0.000 0.683 133 V HN 0.656 nan 8.190 nan 0.000 0.461 134 N N 0.376 119.071 118.700 -0.008 0.000 2.494 134 N HA 0.063 4.804 4.740 0.002 0.000 0.182 134 N C 1.347 176.833 175.510 -0.039 0.000 1.076 134 N CA 0.756 53.791 53.050 -0.025 0.000 0.908 134 N CB 0.149 38.616 38.487 -0.033 0.000 0.967 134 N HN 0.744 nan 8.380 nan 0.000 0.449 135 G N 1.486 110.258 108.800 -0.047 0.000 2.246 135 G HA2 -0.259 3.702 3.960 0.002 0.000 0.273 135 G HA3 -0.259 3.702 3.960 0.002 0.000 0.273 135 G C -0.275 174.589 174.900 -0.060 0.000 1.055 135 G CA 0.143 45.215 45.100 -0.045 0.000 0.851 135 G HN 0.196 nan 8.290 nan 0.000 0.500 136 L N -1.088 120.067 121.223 -0.113 0.000 2.333 136 L HA 0.813 5.155 4.340 0.002 0.000 0.269 136 L C 0.656 177.404 176.870 -0.204 0.000 1.010 136 L CA -1.281 53.474 54.840 -0.141 0.000 0.818 136 L CB 1.873 43.814 42.059 -0.197 0.000 1.306 136 L HN 0.109 nan 8.230 nan 0.000 0.430 140 D N 3.652 123.883 120.400 -0.281 0.000 2.508 140 D HA 0.528 5.170 4.640 0.002 0.000 0.224 140 D C -0.253 175.942 176.300 -0.174 0.000 1.171 140 D CA 0.316 54.017 54.000 -0.499 0.000 1.006 140 D CB 0.254 40.410 40.800 -1.074 0.000 1.073 140 D HN 1.022 nan 8.370 nan 0.000 0.513 141 C N 0.684 119.954 119.300 -0.050 0.000 3.284 141 C HA 0.818 5.280 4.460 0.002 0.000 0.338 141 C C 0.949 175.958 174.990 0.032 0.000 1.237 141 C CA -0.346 58.673 59.018 0.001 0.000 1.276 141 C CB 1.080 28.829 27.740 0.016 0.000 1.601 141 C HN 0.325 nan 8.230 nan 0.000 0.494 142 A N 1.383 124.223 122.820 0.034 0.000 2.169 142 A HA 0.558 4.879 4.320 0.002 0.000 0.210 142 A C 0.939 178.545 177.584 0.038 0.000 1.168 142 A CA 0.962 53.023 52.037 0.040 0.000 0.813 142 A CB -0.417 18.607 19.000 0.039 0.000 0.861 142 A HN 1.963 nan 8.150 nan 0.000 0.481 143 S N -1.626 114.097 115.700 0.039 0.000 2.482 143 S HA 0.656 5.127 4.470 0.002 0.000 0.303 143 S C 0.822 175.457 174.600 0.058 0.000 1.091 143 S CA -0.043 58.181 58.200 0.040 0.000 1.057 143 S CB 1.809 65.027 63.200 0.030 0.000 1.031 143 S HN 0.762 nan 8.310 nan 0.000 0.485 144 A N 2.928 125.787 122.820 0.064 0.000 1.978 144 A HA -0.096 4.225 4.320 0.002 0.000 0.220 144 A C 2.079 179.710 177.584 0.078 0.000 1.170 144 A CA 1.776 53.870 52.037 0.097 0.000 0.636 144 A CB -0.789 18.264 19.000 0.089 0.000 0.810 144 A HN 0.946 nan 8.150 nan 0.000 0.448 145 K N -0.285 120.143 120.400 0.047 0.000 1.980 145 K HA -0.295 4.026 4.320 0.002 0.000 0.223 145 K C 2.099 178.713 176.600 0.023 0.000 1.052 145 K CA 2.135 58.439 56.287 0.030 0.000 0.974 145 K CB -0.264 32.247 32.500 0.019 0.000 0.734 145 K HN 0.193 nan 8.250 nan 0.000 0.447 146 K N 0.185 120.598 120.400 0.021 0.000 2.107 146 K HA -0.197 4.125 4.320 0.002 0.000 0.211 146 K C 1.794 178.407 176.600 0.022 0.000 1.049 146 K CA 1.896 58.192 56.287 0.015 0.000 0.927 146 K CB -0.593 31.917 32.500 0.017 0.000 0.714 146 K HN 0.414 nan 8.250 nan 0.000 0.452 147 A N 0.121 122.973 122.820 0.054 0.000 1.930 147 A HA -0.139 4.182 4.320 0.002 0.000 0.217 147 A C 1.957 179.530 177.584 -0.018 0.000 1.175 147 A CA 1.691 53.765 52.037 0.062 0.000 0.627 147 A CB -0.395 18.723 19.000 0.196 0.000 0.815 147 A HN 0.440 nan 8.150 nan 0.000 0.443 148 E N -0.185 120.013 120.200 -0.003 0.000 2.150 148 E HA -0.148 4.203 4.350 0.002 0.000 0.193 148 E C 1.286 177.861 176.600 -0.042 0.000 0.985 148 E CA 0.929 57.303 56.400 -0.043 0.000 0.814 148 E CB -0.080 29.620 29.700 0.001 0.000 0.752 148 E HN 0.493 nan 8.360 nan 0.000 0.466 149 D N -0.136 120.248 120.400 -0.027 0.000 2.097 149 D HA -0.115 4.526 4.640 0.002 0.000 0.195 149 D C 1.846 178.113 176.300 -0.055 0.000 0.989 149 D CA 1.406 55.382 54.000 -0.039 0.000 0.827 149 D CB -0.312 40.466 40.800 -0.037 0.000 0.966 149 D HN 0.115 nan 8.370 nan 0.000 0.456 150 T N 0.499 115.028 114.554 -0.042 0.000 2.951 150 T HA 0.031 4.382 4.350 0.002 0.000 0.268 150 T C 2.192 176.919 174.700 0.045 0.000 1.073 150 T CA 0.320 62.403 62.100 -0.029 0.000 1.134 150 T CB 0.027 68.911 68.868 0.026 0.000 0.884 150 T HN 0.082 nan 8.240 nan 0.000 0.479 151 L N 0.900 122.116 121.223 -0.012 0.000 2.068 151 L HA 0.067 4.408 4.340 0.002 0.000 0.204 151 L C 3.083 179.964 176.870 0.018 0.000 1.076 151 L CA 0.988 55.816 54.840 -0.019 0.000 0.753 151 L CB -0.795 41.162 42.059 -0.170 0.000 0.910 151 L HN 0.201 nan 8.230 nan 0.000 0.439 152 A N 0.310 123.122 122.820 -0.012 0.000 1.909 152 A HA -0.323 3.998 4.320 0.002 0.000 0.221 152 A C 2.240 179.845 177.584 0.035 0.000 1.223 152 A CA 2.471 54.508 52.037 0.001 0.000 0.658 152 A CB -1.046 17.941 19.000 -0.022 0.000 0.831 152 A HN 0.339 nan 8.150 nan 0.000 0.462 153 L N -1.129 120.103 121.223 0.015 0.000 1.989 153 L HA -0.148 4.194 4.340 0.002 0.000 0.211 153 L C 2.333 179.393 176.870 0.317 0.000 1.071 153 L CA 2.371 57.218 54.840 0.011 0.000 0.749 153 L CB -0.690 41.148 42.059 -0.368 0.000 0.890 153 L HN 0.405 nan 8.230 nan 0.000 0.431 154 L N -0.390 121.121 121.223 0.481 0.000 2.141 154 L HA -0.156 4.185 4.340 0.002 0.000 0.209 154 L C 2.705 179.688 176.870 0.188 0.000 1.094 154 L CA 1.664 56.774 54.840 0.450 0.000 0.763 154 L CB -0.659 41.597 42.059 0.328 0.000 0.908 154 L HN 0.344 nan 8.230 nan 0.000 0.437 155 R N -0.658 119.913 120.500 0.118 0.000 2.189 155 R HA -0.165 4.176 4.340 0.002 0.000 0.218 155 R C 2.227 178.566 176.300 0.065 0.000 1.074 155 R CA 1.190 57.328 56.100 0.063 0.000 0.991 155 R CB -0.023 30.294 30.300 0.028 0.000 0.883 155 R HN 0.364 nan 8.270 nan 0.000 0.457 156 K N -0.160 120.293 120.400 0.088 0.000 2.005 156 K HA -0.028 4.293 4.320 0.002 0.000 0.206 156 K C 1.963 178.628 176.600 0.108 0.000 1.044 156 K CA 1.620 57.956 56.287 0.081 0.000 0.942 156 K CB 0.079 32.622 32.500 0.072 0.000 0.727 156 K HN 0.094 nan 8.250 nan 0.000 0.439 157 S N 1.486 117.295 115.700 0.183 0.000 2.374 157 S HA -0.163 4.308 4.470 0.002 0.000 0.227 157 S C 1.749 176.395 174.600 0.078 0.000 1.037 157 S CA 1.253 59.558 58.200 0.175 0.000 1.024 157 S CB -0.253 63.124 63.200 0.293 0.000 0.861 157 S HN 0.285 nan 8.310 nan 0.000 0.456 158 L N 0.273 121.530 121.223 0.057 0.000 2.567 158 L HA 0.232 4.574 4.340 0.002 0.000 0.225 158 L C 2.040 178.922 176.870 0.019 0.000 1.119 158 L CA 0.548 55.399 54.840 0.020 0.000 0.871 158 L CB -0.576 41.484 42.059 0.002 0.000 1.036 158 L HN 0.595 nan 8.230 nan 0.000 0.459 159 G N -0.228 108.590 108.800 0.029 0.000 4.165 159 G HA2 -0.265 3.696 3.960 0.002 0.000 0.211 159 G HA3 -0.265 3.696 3.960 0.002 0.000 0.211 159 G C 0.350 175.261 174.900 0.018 0.000 1.469 159 G CA 0.100 45.212 45.100 0.021 0.000 0.964 159 G HN 0.272 nan 8.290 nan 0.000 0.613 160 S N -0.231 115.477 115.700 0.013 0.000 2.557 160 S HA 0.727 5.198 4.470 0.002 0.000 0.291 160 S C -1.343 173.260 174.600 0.005 0.000 1.116 160 S CA -0.346 57.859 58.200 0.008 0.000 0.992 160 S CB 1.811 65.014 63.200 0.005 0.000 1.028 160 S HN 0.976 nan 8.310 nan 0.000 0.484 161 L N 5.879 127.103 121.223 0.002 0.000 2.492 161 L HA 0.485 4.826 4.340 0.002 0.000 0.258 161 L C -2.539 174.324 176.870 -0.012 0.000 1.028 161 L CA -1.398 53.438 54.840 -0.007 0.000 0.900 161 L CB 1.642 43.696 42.059 -0.009 0.000 1.191 161 L HN 0.338 nan 8.230 nan 0.000 0.459 162 P HA 0.397 nan 4.420 nan 0.000 0.292 162 P C -1.005 176.298 177.300 0.004 0.000 1.326 162 P CA -0.250 62.850 63.100 -0.001 0.000 0.787 162 P CB 1.443 33.145 31.700 0.003 0.000 0.903 163 V N 2.195 122.113 119.914 0.007 0.000 2.962 163 V HA 0.887 5.009 4.120 0.002 0.000 0.313 163 V C -0.572 175.580 176.094 0.096 0.000 1.099 163 V CA -1.192 61.131 62.300 0.038 0.000 0.971 163 V CB 2.176 33.987 31.823 -0.021 0.000 1.028 163 V HN 0.359 nan 8.190 nan 0.000 0.430 164 V N -0.487 119.524 119.914 0.161 0.000 2.888 164 V HA 0.755 4.876 4.120 0.002 0.000 0.309 164 V C -2.863 173.345 176.094 0.190 0.000 1.114 164 V CA -2.212 60.188 62.300 0.165 0.000 0.940 164 V CB 1.868 33.733 31.823 0.070 0.000 1.021 164 V HN 0.851 nan 8.190 nan 0.000 0.426 165 P HA 0.247 nan 4.420 nan 0.000 0.271 165 P C 0.091 177.322 177.300 -0.115 0.000 1.216 165 P CA -0.127 62.853 63.100 -0.199 0.000 0.771 165 P CB 0.608 32.163 31.700 -0.242 0.000 0.864 166 L N 1.500 122.644 121.223 -0.132 0.000 2.769 166 L HA -0.083 4.258 4.340 0.002 0.000 0.293 166 L C 1.282 178.106 176.870 -0.076 0.000 1.224 166 L CA 0.928 55.716 54.840 -0.087 0.000 0.906 166 L CB -0.611 41.390 42.059 -0.096 0.000 1.193 166 L HN 0.513 nan 8.230 nan 0.000 0.488 170 N N 2.609 121.292 118.700 -0.029 0.000 2.400 170 N HA 0.395 5.136 4.740 0.002 0.000 0.288 170 N C -2.803 172.670 175.510 -0.062 0.000 1.024 170 N CA -1.439 51.586 53.050 -0.041 0.000 0.894 170 N CB 1.691 40.154 38.487 -0.040 0.000 1.173 170 N HN -0.040 nan 8.380 nan 0.000 0.487 171 P HA 0.014 nan 4.420 nan 0.000 0.264 171 P C 0.333 177.568 177.300 -0.108 0.000 1.183 171 P CA 0.076 63.133 63.100 -0.073 0.000 0.763 171 P CB 0.711 32.374 31.700 -0.061 0.000 0.807 172 I N 1.619 122.116 120.570 -0.122 0.000 2.315 172 I HA -0.269 3.902 4.170 0.002 0.000 0.248 172 I C 1.803 177.795 176.117 -0.207 0.000 1.117 172 I CA 1.472 62.667 61.300 -0.176 0.000 1.404 172 I CB -0.342 37.566 38.000 -0.153 0.000 1.071 172 I HN 0.399 nan 8.210 nan 0.000 0.419 173 E N 0.698 120.810 120.200 -0.147 0.000 2.038 173 E HA -0.237 4.114 4.350 0.002 0.000 0.195 173 E C 2.033 178.544 176.600 -0.148 0.000 1.000 173 E CA 1.259 57.580 56.400 -0.132 0.000 0.803 173 E CB -0.496 29.151 29.700 -0.087 0.000 0.750 173 E HN 0.202 nan 8.360 nan 0.000 0.448 174 L N 0.842 121.988 121.223 -0.128 0.000 2.079 174 L HA -0.176 4.165 4.340 0.002 0.000 0.210 174 L C 2.229 178.992 176.870 -0.178 0.000 1.081 174 L CA 1.981 56.751 54.840 -0.117 0.000 0.752 174 L CB -1.307 40.703 42.059 -0.083 0.000 0.896 174 L HN 0.193 nan 8.230 nan 0.000 0.433 175 T N -1.029 113.362 114.554 -0.271 0.000 2.812 175 T HA -0.110 4.241 4.350 0.002 0.000 0.264 175 T C 1.915 176.153 174.700 -0.770 0.000 1.042 175 T CA 0.691 62.511 62.100 -0.467 0.000 1.140 175 T CB -0.241 68.308 68.868 -0.533 0.000 0.870 175 T HN 0.020 nan 8.240 nan 0.000 0.445 176 L N 1.527 122.370 121.223 -0.633 0.000 1.970 176 L HA -0.122 4.219 4.340 0.002 0.000 0.212 176 L C 2.850 179.607 176.870 -0.188 0.000 1.071 176 L CA 1.855 56.413 54.840 -0.470 0.000 0.751 176 L CB -1.661 40.215 42.059 -0.305 0.000 0.889 176 L HN 0.270 nan 8.230 nan 0.000 0.432 177 T N -1.136 113.339 114.554 -0.133 0.000 2.597 177 T HA -0.314 4.037 4.350 0.002 0.000 0.267 177 T C 1.761 176.462 174.700 0.002 0.000 1.053 177 T CA 1.745 63.817 62.100 -0.046 0.000 1.165 177 T CB -0.325 68.513 68.868 -0.051 0.000 0.863 177 T HN 0.291 nan 8.240 nan 0.000 0.427 178 E N 0.248 120.433 120.200 -0.024 0.000 2.070 178 E HA -0.161 4.190 4.350 0.002 0.000 0.197 178 E C 1.861 178.578 176.600 0.195 0.000 1.004 178 E CA 1.471 57.910 56.400 0.064 0.000 0.805 178 E CB -0.476 29.261 29.700 0.062 0.000 0.744 178 E HN 0.604 nan 8.360 nan 0.000 0.451 179 W N -0.103 121.199 121.300 0.004 0.000 2.392 179 W HA -0.038 4.615 4.660 -0.011 0.000 0.279 179 W C 2.146 178.669 176.519 0.006 0.000 1.225 179 W CA 0.736 58.086 57.345 0.007 0.000 1.233 179 W CB -0.939 28.521 29.460 0.001 0.000 1.122 179 W HN 0.053 nan 8.180 nan 0.000 0.561 180 V N -0.341 119.702 119.914 0.215 0.000 2.599 180 V HA -0.108 4.014 4.120 0.002 0.000 0.245 180 V C 2.439 178.590 176.094 0.096 0.000 1.046 180 V CA 1.397 63.777 62.300 0.134 0.000 1.065 180 V CB -0.584 31.296 31.823 0.094 0.000 0.703 180 V HN -0.029 nan 8.190 nan 0.000 0.464 181 R N 1.430 121.982 120.500 0.087 0.000 2.088 181 R HA -0.196 4.145 4.340 0.002 0.000 0.232 181 R C 2.537 178.879 176.300 0.070 0.000 1.136 181 R CA 2.254 58.394 56.100 0.066 0.000 0.926 181 R CB -0.514 29.819 30.300 0.055 0.000 0.837 181 R HN 0.623 nan 8.270 nan 0.000 0.429 182 S N -1.084 114.672 115.700 0.092 0.000 2.493 182 S HA 0.002 4.473 4.470 0.002 0.000 0.243 182 S C 1.428 176.063 174.600 0.058 0.000 0.991 182 S CA 0.898 59.145 58.200 0.078 0.000 0.957 182 S CB -0.102 63.157 63.200 0.099 0.000 0.756 182 S HN 0.750 nan 8.310 nan 0.000 0.521 183 G N -0.631 108.208 108.800 0.065 0.000 2.157 183 G HA2 -0.194 3.767 3.960 0.002 0.000 0.248 183 G HA3 -0.194 3.767 3.960 0.002 0.000 0.248 183 G C 0.041 174.955 174.900 0.024 0.000 0.979 183 G CA 0.162 45.287 45.100 0.041 0.000 0.650 183 G HN 0.998 nan 8.290 nan 0.000 0.529 184 S N -1.058 114.657 115.700 0.025 0.000 2.535 184 S HA 0.812 5.283 4.470 0.002 0.000 0.272 184 S C 0.236 174.734 174.600 -0.169 0.000 1.149 184 S CA 0.615 58.783 58.200 -0.053 0.000 0.888 184 S CB 1.418 64.582 63.200 -0.060 0.000 1.110 184 S HN 1.736 nan 8.310 nan 0.000 0.463 185 A N 2.293 124.912 122.820 -0.336 0.000 2.257 185 A HA 0.904 5.226 4.320 0.002 0.000 0.290 185 A C 0.575 177.511 177.584 -1.081 0.000 1.201 185 A CA 0.058 51.522 52.037 -0.955 0.000 0.863 185 A CB -0.258 18.389 19.000 -0.588 0.000 1.256 185 A HN 1.292 nan 8.150 nan 0.000 0.506 186 A N -0.798 121.171 122.820 -1.418 0.000 2.313 186 A HA 0.454 4.775 4.320 0.002 0.000 0.261 186 A C 0.519 178.032 177.584 -0.118 0.000 1.090 186 A CA -0.332 51.448 52.037 -0.429 0.000 0.807 186 A CB 0.057 18.998 19.000 -0.098 0.000 1.055 186 A HN 0.778 nan 8.150 nan 0.000 0.492 187 Q N -0.479 119.295 119.800 -0.042 0.000 2.349 187 Q HA 0.300 4.642 4.340 0.002 0.000 0.287 187 Q C 1.237 177.163 176.000 -0.124 0.000 1.044 187 Q CA 1.819 57.580 55.803 -0.070 0.000 0.918 187 Q CB 0.743 29.451 28.738 -0.049 0.000 1.242 187 Q HN 1.704 nan 8.270 nan 0.000 0.405 188 G N 3.056 111.700 108.800 -0.260 0.000 2.317 188 G HA2 -0.267 3.694 3.960 0.002 0.000 0.227 188 G HA3 -0.267 3.694 3.960 0.002 0.000 0.227 188 G C -0.311 174.196 174.900 -0.655 0.000 1.042 188 G CA 0.030 44.814 45.100 -0.528 0.000 0.623 188 G HN 0.497 nan 8.290 nan 0.000 0.509 189 F N 2.008 121.943 119.950 -0.025 0.000 2.443 189 F HA 0.687 5.212 4.527 -0.003 0.000 0.335 189 F C 0.437 176.156 175.800 -0.135 0.000 1.104 189 F CA -0.505 57.480 58.000 -0.025 0.000 1.013 189 F CB 1.912 40.876 39.000 -0.061 0.000 1.136 189 F HN 0.365 nan 8.300 nan 0.000 0.470 190 Q N 3.127 122.973 119.800 0.076 0.000 2.337 190 Q HA 0.632 4.973 4.340 0.002 0.000 0.270 190 Q C -1.465 174.541 176.000 0.009 0.000 1.043 190 Q CA -0.978 54.823 55.803 -0.003 0.000 0.794 190 Q CB 1.963 30.678 28.738 -0.039 0.000 1.281 190 Q HN 0.681 nan 8.270 nan 0.000 0.446 191 L N 3.545 124.768 121.223 -0.000 0.000 2.578 191 L HA -0.018 4.323 4.340 0.002 0.000 0.279 191 L C 0.389 177.258 176.870 -0.002 0.000 1.227 191 L CA 0.349 55.199 54.840 0.017 0.000 0.900 191 L CB -0.296 41.786 42.059 0.037 0.000 1.144 191 L HN 0.663 nan 8.230 nan 0.000 0.496 192 L N 2.266 123.480 121.223 -0.014 0.000 2.718 192 L HA 0.268 4.610 4.340 0.002 0.000 0.166 192 L C 0.626 177.491 176.870 -0.008 0.000 1.893 192 L CA -0.361 54.468 54.840 -0.018 0.000 2.845 192 L CB 0.233 42.270 42.059 -0.036 0.000 2.993 192 L HN 0.730 nan 8.230 nan 0.000 0.684 193 D N -1.192 119.202 120.400 -0.009 0.000 2.650 193 D HA 0.116 4.757 4.640 0.002 0.000 0.265 193 D C -0.244 176.055 176.300 -0.002 0.000 1.339 193 D CA -0.104 53.895 54.000 -0.002 0.000 0.816 193 D CB 0.525 41.324 40.800 -0.001 0.000 1.091 193 D HN 0.378 nan 8.370 nan 0.000 0.483 194 E N 0.176 120.373 120.200 -0.006 0.000 2.290 194 E HA 0.624 4.975 4.350 0.002 0.000 0.274 194 E C -1.909 174.685 176.600 -0.010 0.000 0.889 194 E CA -0.842 55.553 56.400 -0.008 0.000 0.760 194 E CB 2.052 31.746 29.700 -0.009 0.000 1.206 194 E HN 0.174 nan 8.360 nan 0.000 0.419 195 A N 3.750 126.562 122.820 -0.013 0.000 2.594 195 A HA 0.457 4.778 4.320 0.002 0.000 0.296 195 A C -1.485 176.081 177.584 -0.030 0.000 1.061 195 A CA -0.713 51.314 52.037 -0.017 0.000 0.689 195 A CB 1.824 20.819 19.000 -0.008 0.000 1.280 195 A HN 0.642 nan 8.150 nan 0.000 0.406 196 E N 0.947 121.127 120.200 -0.033 0.000 2.183 196 E HA 0.690 5.042 4.350 0.002 0.000 0.271 196 E C -1.779 174.791 176.600 -0.049 0.000 0.919 196 E CA -0.562 55.812 56.400 -0.044 0.000 0.781 196 E CB 1.208 30.887 29.700 -0.034 0.000 1.140 196 E HN 0.530 nan 8.360 nan 0.000 0.402 197 L N 4.160 125.343 121.223 -0.067 0.000 2.376 197 L HA 0.469 4.810 4.340 0.002 0.000 0.275 197 L C -0.572 176.263 176.870 -0.058 0.000 0.987 197 L CA -0.403 54.400 54.840 -0.062 0.000 0.828 197 L CB 1.718 43.727 42.059 -0.082 0.000 1.249 197 L HN 0.379 nan 8.230 nan 0.000 0.409 198 K N 1.585 121.963 120.400 -0.037 0.000 2.345 198 K HA 0.547 4.868 4.320 0.002 0.000 0.255 198 K C -0.335 176.256 176.600 -0.015 0.000 0.934 198 K CA -0.606 55.664 56.287 -0.029 0.000 0.801 198 K CB 2.189 34.673 32.500 -0.027 0.000 1.137 198 K HN 0.658 nan 8.250 nan 0.000 0.424 199 S N 2.490 118.186 115.700 -0.007 0.000 2.593 199 S HA 0.136 4.607 4.470 0.002 0.000 0.269 199 S C 1.326 175.924 174.600 -0.005 0.000 1.334 199 S CA -0.528 57.672 58.200 0.001 0.000 1.015 199 S CB 0.506 63.711 63.200 0.008 0.000 0.912 199 S HN 0.599 nan 8.310 nan 0.000 0.541 200 L N 0.189 121.410 121.223 -0.003 0.000 2.072 200 L HA 0.039 4.381 4.340 0.002 0.000 0.205 200 L C 0.289 177.156 176.870 -0.005 0.000 1.079 200 L CA 0.414 55.250 54.840 -0.006 0.000 0.752 200 L CB -0.633 41.422 42.059 -0.007 0.000 0.906 200 L HN 0.525 nan 8.230 nan 0.000 0.436 201 L N 0.629 121.850 121.223 -0.002 0.000 2.543 201 L HA -0.107 4.235 4.340 0.002 0.000 0.285 201 L C 1.456 178.324 176.870 -0.003 0.000 1.236 201 L CA 0.611 55.450 54.840 -0.002 0.000 0.871 201 L CB -0.209 41.850 42.059 0.001 0.000 1.121 201 L HN 0.032 nan 8.230 nan 0.000 0.501 202 E N 1.305 121.503 120.200 -0.003 0.000 2.273 202 E HA -0.196 4.155 4.350 0.002 0.000 0.198 202 E C 1.059 177.657 176.600 -0.003 0.000 1.002 202 E CA 1.386 57.784 56.400 -0.004 0.000 0.828 202 E CB -0.219 29.479 29.700 -0.003 0.000 0.747 202 E HN 0.777 nan 8.360 nan 0.000 0.491 203 D N -1.916 118.483 120.400 -0.002 0.000 2.469 203 D HA 0.120 4.761 4.640 0.002 0.000 0.213 203 D C 0.852 177.152 176.300 0.000 0.000 1.135 203 D CA 0.008 54.008 54.000 -0.001 0.000 0.834 203 D CB -0.336 40.464 40.800 0.000 0.000 1.009 203 D HN 0.031 nan 8.370 nan 0.000 0.507 204 G N -0.352 108.448 108.800 0.000 0.000 2.502 204 G HA2 0.512 4.474 3.960 0.002 0.000 0.305 204 G HA3 0.512 4.474 3.960 0.002 0.000 0.305 204 G C 0.564 175.464 174.900 0.000 0.000 1.190 204 G CA -0.374 44.728 45.100 0.003 0.000 0.933 204 G HN 0.210 nan 8.290 nan 0.000 0.503 205 G N -1.741 107.062 108.800 0.005 0.000 2.647 205 G HA2 0.384 4.345 3.960 0.002 0.000 0.234 205 G HA3 0.384 4.345 3.960 0.002 0.000 0.234 205 G C -0.371 174.516 174.900 -0.021 0.000 1.252 205 G CA 0.023 45.120 45.100 -0.004 0.000 0.846 205 G HN 0.777 nan 8.290 nan 0.000 0.589 206 V N 2.813 122.707 119.914 -0.033 0.000 2.540 206 V HA 0.364 4.485 4.120 0.002 0.000 0.302 206 V C -0.251 175.794 176.094 -0.081 0.000 1.035 206 V CA -0.861 61.408 62.300 -0.051 0.000 0.873 206 V CB 1.680 33.481 31.823 -0.038 0.000 0.992 206 V HN 0.532 nan 8.190 nan 0.000 0.428 207 I N 4.482 124.973 120.570 -0.132 0.000 2.362 207 I HA 0.527 4.698 4.170 0.002 0.000 0.289 207 I C 0.127 176.166 176.117 -0.131 0.000 0.994 207 I CA -0.477 60.709 61.300 -0.190 0.000 1.158 207 I CB 1.482 39.226 38.000 -0.427 0.000 1.315 207 I HN 0.570 nan 8.210 nan 0.000 0.451 208 R N 4.445 124.891 120.500 -0.091 0.000 2.265 208 R HA 0.760 5.101 4.340 0.002 0.000 0.328 208 R C -0.470 175.801 176.300 -0.048 0.000 0.969 208 R CA -0.464 55.601 56.100 -0.058 0.000 0.832 208 R CB 2.083 32.361 30.300 -0.037 0.000 1.139 208 R HN 0.773 nan 8.270 nan 0.000 0.457 209 A N 3.306 126.103 122.820 -0.039 0.000 2.350 209 A HA 0.640 4.961 4.320 0.002 0.000 0.324 209 A C -0.757 176.821 177.584 -0.011 0.000 1.118 209 A CA -0.697 51.326 52.037 -0.023 0.000 0.783 209 A CB 1.255 20.245 19.000 -0.017 0.000 1.236 209 A HN 0.622 nan 8.150 nan 0.000 0.457 210 K N 0.631 121.028 120.400 -0.004 0.000 2.477 210 K HA 0.486 4.807 4.320 0.002 0.000 0.255 210 K C -0.779 175.823 176.600 0.003 0.000 0.952 210 K CA -0.867 55.419 56.287 -0.001 0.000 0.826 210 K CB 1.897 34.397 32.500 -0.000 0.000 1.331 210 K HN 0.679 nan 8.250 nan 0.000 0.437 211 K N 0.550 120.952 120.400 0.003 0.000 3.069 211 K HA -0.259 4.062 4.320 0.002 0.000 0.267 211 K C -0.497 176.106 176.600 0.006 0.000 1.082 211 K CA 0.740 57.030 56.287 0.004 0.000 0.782 211 K CB -0.895 31.608 32.500 0.005 0.000 1.230 211 K HN 0.431 nan 8.250 nan 0.000 0.488 212 Q N 1.103 120.908 119.800 0.007 0.000 2.345 212 Q HA 0.281 4.622 4.340 0.002 0.000 0.268 212 Q C -1.296 174.712 176.000 0.013 0.000 1.054 212 Q CA -0.898 54.912 55.803 0.012 0.000 0.835 212 Q CB 1.663 30.410 28.738 0.014 0.000 1.339 212 Q HN 0.138 nan 8.270 nan 0.000 0.447 213 D N 3.262 123.672 120.400 0.015 0.000 2.339 213 D HA 0.136 4.777 4.640 0.002 0.000 0.241 213 D C 0.162 176.475 176.300 0.022 0.000 1.183 213 D CA 0.056 54.065 54.000 0.015 0.000 0.859 213 D CB 0.673 41.480 40.800 0.013 0.000 1.067 213 D HN 0.737 nan 8.370 nan 0.000 0.484 214 L N 2.516 123.753 121.223 0.024 0.000 2.509 214 L HA 0.048 4.390 4.340 0.002 0.000 0.222 214 L C 1.278 178.169 176.870 0.037 0.000 1.123 214 L CA 0.456 55.316 54.840 0.033 0.000 0.856 214 L CB -0.158 41.922 42.059 0.034 0.000 0.985 214 L HN 0.436 nan 8.230 nan 0.000 0.456 215 T N -1.537 113.034 114.554 0.027 0.000 3.598 215 T HA 0.437 4.789 4.350 0.002 0.000 0.343 215 T C 0.105 174.816 174.700 0.020 0.000 1.697 215 T CA -0.408 61.707 62.100 0.024 0.000 1.247 215 T CB -0.104 68.775 68.868 0.017 0.000 1.210 215 T HN 0.229 nan 8.240 nan 0.000 0.820 216 S N 0.300 116.014 115.700 0.023 0.000 2.567 216 S HA 0.426 4.897 4.470 0.002 0.000 0.270 216 S C 0.416 175.026 174.600 0.016 0.000 1.152 216 S CA -0.921 57.289 58.200 0.018 0.000 0.835 216 S CB 1.548 64.760 63.200 0.019 0.000 1.115 216 S HN 0.087 nan 8.310 nan 0.000 0.459 217 E N 1.546 121.750 120.200 0.006 0.000 2.118 217 E HA -0.163 4.188 4.350 0.002 0.000 0.195 217 E C 1.618 178.208 176.600 -0.018 0.000 0.992 217 E CA 2.014 58.410 56.400 -0.007 0.000 0.804 217 E CB -0.414 29.278 29.700 -0.014 0.000 0.741 217 E HN 0.855 nan 8.360 nan 0.000 0.458 218 E N 0.286 120.485 120.200 -0.003 0.000 2.118 218 E HA -0.179 4.172 4.350 0.002 0.000 0.195 218 E C 2.051 178.689 176.600 0.063 0.000 0.992 218 E CA 0.906 57.309 56.400 0.006 0.000 0.804 218 E CB -0.070 29.656 29.700 0.044 0.000 0.741 218 E HN 0.197 nan 8.360 nan 0.000 0.458 219 I N 1.339 121.964 120.570 0.090 0.000 2.162 219 I HA -0.186 3.985 4.170 0.002 0.000 0.238 219 I C 2.918 179.109 176.117 0.124 0.000 1.076 219 I CA 1.912 63.306 61.300 0.157 0.000 1.353 219 I CB -1.769 36.288 38.000 0.096 0.000 1.063 219 I HN 0.255 nan 8.210 nan 0.000 0.408 220 T N -0.965 113.621 114.554 0.053 0.000 2.915 220 T HA -0.157 4.194 4.350 0.002 0.000 0.269 220 T C 1.751 176.448 174.700 -0.004 0.000 1.071 220 T CA 1.369 63.489 62.100 0.034 0.000 1.132 220 T CB -0.656 68.226 68.868 0.023 0.000 0.878 220 T HN 0.271 nan 8.240 nan 0.000 0.479 221 N N 0.858 119.522 118.700 -0.059 0.000 2.091 221 N HA -0.228 4.513 4.740 0.002 0.000 0.193 221 N C 1.791 177.200 175.510 -0.169 0.000 1.021 221 N CA 1.924 54.896 53.050 -0.130 0.000 0.862 221 N CB -0.329 38.041 38.487 -0.195 0.000 1.018 221 N HN 0.662 nan 8.380 nan 0.000 0.429 222 H N 0.336 119.408 119.070 0.003 0.000 2.390 222 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 222 H C 2.136 177.464 175.328 0.000 0.000 1.106 222 H CA 1.564 57.613 56.048 0.001 0.000 1.297 222 H CB 0.004 29.767 29.762 0.001 0.000 1.375 222 H HN 0.266 nan 8.280 nan 0.000 0.509 223 I N 0.545 121.177 120.570 0.103 0.000 2.163 223 I HA -0.217 3.954 4.170 0.002 0.000 0.240 223 I C 2.176 178.309 176.117 0.028 0.000 1.081 223 I CA 1.307 62.640 61.300 0.056 0.000 1.353 223 I CB -0.233 37.795 38.000 0.046 0.000 1.054 223 I HN 0.320 nan 8.210 nan 0.000 0.407 224 E N 1.134 121.340 120.200 0.011 0.000 2.097 224 E HA -0.267 4.084 4.350 0.002 0.000 0.196 224 E C 2.130 178.730 176.600 -0.000 0.000 1.000 224 E CA 1.443 57.843 56.400 -0.000 0.000 0.804 224 E CB -0.347 29.345 29.700 -0.013 0.000 0.740 224 E HN 0.543 nan 8.360 nan 0.000 0.454 225 A N 0.354 123.173 122.820 -0.001 0.000 2.248 225 A HA 0.111 4.432 4.320 0.002 0.000 0.210 225 A C 1.776 179.373 177.584 0.022 0.000 1.174 225 A CA 1.056 53.097 52.037 0.007 0.000 0.750 225 A CB -0.559 18.448 19.000 0.011 0.000 0.780 225 A HN 0.400 nan 8.150 nan 0.000 0.478 226 G N -1.061 107.753 108.800 0.023 0.000 2.157 226 G HA2 -0.239 3.722 3.960 0.002 0.000 0.239 226 G HA3 -0.239 3.722 3.960 0.002 0.000 0.239 226 G C 0.154 175.068 174.900 0.024 0.000 0.982 226 G CA 0.307 45.418 45.100 0.020 0.000 0.650 226 G HN 0.576 nan 8.290 nan 0.000 0.527 227 K N 0.439 120.865 120.400 0.043 0.000 2.326 227 K HA 0.489 4.810 4.320 0.002 0.000 0.275 227 K C 0.793 177.403 176.600 0.016 0.000 1.018 227 K CA 0.155 56.463 56.287 0.034 0.000 0.962 227 K CB 1.883 34.416 32.500 0.055 0.000 0.953 227 K HN 0.618 nan 8.250 nan 0.000 0.475 228 V N -0.588 119.324 119.914 -0.004 0.000 2.532 228 V HA 0.307 4.428 4.120 0.002 0.000 0.295 228 V C 0.006 176.082 176.094 -0.029 0.000 1.041 228 V CA -1.083 61.205 62.300 -0.021 0.000 0.926 228 V CB 1.649 33.452 31.823 -0.032 0.000 0.992 228 V HN 0.398 nan 8.190 nan 0.000 0.457 229 V N 4.933 124.824 119.914 -0.038 0.000 2.381 229 V HA 0.142 4.263 4.120 0.002 0.000 0.257 229 V C 1.679 177.735 176.094 -0.064 0.000 1.057 229 V CA 0.810 63.082 62.300 -0.046 0.000 1.013 229 V CB -0.063 31.733 31.823 -0.044 0.000 1.069 229 V HN 1.170 nan 8.190 nan 0.000 0.484 230 T N 1.076 115.599 114.554 -0.052 0.000 3.081 230 T HA 0.236 4.587 4.350 0.002 0.000 0.250 230 T C 0.477 175.149 174.700 -0.046 0.000 1.100 230 T CA 0.081 62.148 62.100 -0.053 0.000 1.038 230 T CB 0.114 68.957 68.868 -0.042 0.000 0.962 230 T HN 0.509 nan 8.240 nan 0.000 0.516 231 K N 0.520 120.896 120.400 -0.040 0.000 2.553 231 K HA 0.605 4.926 4.320 0.002 0.000 0.250 231 K C -2.208 174.376 176.600 -0.027 0.000 0.953 231 K CA -0.792 55.480 56.287 -0.026 0.000 0.800 231 K CB 2.405 34.896 32.500 -0.015 0.000 1.243 231 K HN 0.102 nan 8.250 nan 0.000 0.435 232 L N 2.250 123.456 121.223 -0.027 0.000 2.438 232 L HA 0.640 4.982 4.340 0.002 0.000 0.270 232 L C -1.084 175.751 176.870 -0.059 0.000 0.972 232 L CA -0.260 54.565 54.840 -0.025 0.000 0.831 232 L CB 1.872 43.930 42.059 -0.001 0.000 1.273 232 L HN 0.737 nan 8.230 nan 0.000 0.405 233 A N 6.036 128.817 122.820 -0.065 0.000 2.492 233 A HA 0.613 4.934 4.320 0.002 0.000 0.254 233 A C -0.765 176.701 177.584 -0.198 0.000 1.091 233 A CA 0.140 52.100 52.037 -0.127 0.000 0.768 233 A CB -0.375 18.584 19.000 -0.068 0.000 1.028 233 A HN 0.730 nan 8.150 nan 0.000 0.498 234 L N 1.668 122.630 121.223 -0.435 0.000 2.371 234 L HA 0.504 4.845 4.340 0.002 0.000 0.262 234 L C -0.662 176.045 176.870 -0.271 0.000 1.006 234 L CA -0.961 53.661 54.840 -0.363 0.000 0.818 234 L CB 2.170 43.985 42.059 -0.406 0.000 1.354 234 L HN 0.558 nan 8.230 nan 0.000 0.415 235 D N 0.665 121.061 120.400 -0.007 0.000 2.344 235 D HA 0.182 4.824 4.640 0.002 0.000 0.239 235 D C -1.414 175.048 176.300 0.270 0.000 1.064 235 D CA -0.293 53.770 54.000 0.104 0.000 0.829 235 D CB 1.515 42.337 40.800 0.036 0.000 1.129 235 D HN 0.371 nan 8.370 nan 0.000 0.506 236 W N 5.443 126.876 121.300 0.223 0.000 2.387 236 W HA 0.157 4.814 4.660 -0.005 0.000 0.310 236 W C 0.479 176.969 176.519 -0.047 0.000 1.181 236 W CA -0.295 57.089 57.345 0.064 0.000 1.333 236 W CB 0.371 29.963 29.460 0.220 0.000 1.286 236 W HN 0.397 nan 8.180 nan 0.000 0.455 237 Q N 4.732 124.129 119.800 -0.671 0.000 2.439 237 Q HA -0.376 3.965 4.340 0.002 0.000 0.247 237 Q C 0.596 176.373 176.000 -0.371 0.000 0.899 237 Q CA 1.724 57.092 55.803 -0.726 0.000 1.201 237 Q CB -1.776 26.182 28.738 -1.301 0.000 1.608 237 Q HN 0.923 nan 8.270 nan 0.000 0.563 238 Q N -2.612 117.074 119.800 -0.190 0.000 2.460 238 Q HA -0.277 4.065 4.340 0.002 0.000 0.248 238 Q C 0.933 176.902 176.000 -0.053 0.000 0.847 238 Q CA 1.723 57.470 55.803 -0.094 0.000 1.214 238 Q CB -0.786 27.889 28.738 -0.104 0.000 1.523 238 Q HN 0.606 nan 8.270 nan 0.000 0.602 239 R N -0.504 119.983 120.500 -0.022 0.000 2.194 239 R HA 0.337 4.678 4.340 0.002 0.000 0.194 239 R C 0.517 176.921 176.300 0.172 0.000 0.985 239 R CA 0.556 56.706 56.100 0.084 0.000 1.104 239 R CB 0.792 31.157 30.300 0.108 0.000 1.092 239 R HN 0.080 nan 8.270 nan 0.000 0.555 240 I N 1.781 122.509 120.570 0.263 0.000 2.439 240 I HA 0.200 4.371 4.170 0.002 0.000 0.285 240 I C -0.714 175.573 176.117 0.283 0.000 1.021 240 I CA -0.596 60.814 61.300 0.183 0.000 1.091 240 I CB 2.116 40.192 38.000 0.127 0.000 1.242 240 I HN -0.019 nan 8.210 nan 0.000 0.439 241 Q N 6.251 126.150 119.800 0.166 0.000 2.222 241 Q HA 0.750 5.091 4.340 0.002 0.000 0.252 241 Q C -1.102 175.048 176.000 0.250 0.000 0.926 241 Q CA -0.599 55.295 55.803 0.152 0.000 0.899 241 Q CB 2.319 31.090 28.738 0.055 0.000 1.250 241 Q HN 0.577 nan 8.270 nan 0.000 0.441 242 F N -2.574 117.411 119.950 0.059 0.000 2.817 242 F HA 0.679 5.220 4.527 0.024 0.000 0.317 242 F C -1.506 174.327 175.800 0.056 0.000 1.168 242 F CA -1.245 56.781 58.000 0.045 0.000 0.911 242 F CB 0.292 39.315 39.000 0.039 0.000 1.337 242 F HN 0.237 nan 8.300 nan 0.000 0.464 246 D N -0.070 120.301 120.400 -0.048 0.000 2.360 246 D HA -0.025 4.616 4.640 0.002 0.000 0.210 246 D C 0.853 177.117 176.300 -0.059 0.000 1.047 246 D CA 0.937 54.897 54.000 -0.067 0.000 0.854 246 D CB -0.297 40.459 40.800 -0.073 0.000 0.936 246 D HN 0.738 nan 8.370 nan 0.000 0.514 247 D N -0.012 120.359 120.400 -0.047 0.000 2.363 247 D HA 0.086 4.727 4.640 0.002 0.000 0.220 247 D C 1.733 177.994 176.300 -0.064 0.000 0.994 247 D CA 0.981 54.952 54.000 -0.048 0.000 0.890 247 D CB -0.189 40.590 40.800 -0.034 0.000 0.906 247 D HN 0.343 nan 8.370 nan 0.000 0.530 248 G N -0.341 108.421 108.800 -0.064 0.000 2.218 248 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 248 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 248 G C 0.367 175.224 174.900 -0.072 0.000 0.994 248 G CA 0.247 45.299 45.100 -0.080 0.000 0.637 248 G HN 0.824 nan 8.290 nan 0.000 0.505 249 S N 0.136 115.807 115.700 -0.047 0.000 2.646 249 S HA 0.820 5.291 4.470 0.002 0.000 0.276 249 S C -0.401 174.213 174.600 0.024 0.000 1.222 249 S CA -0.665 57.520 58.200 -0.024 0.000 1.014 249 S CB 2.099 65.291 63.200 -0.013 0.000 0.991 249 S HN 0.643 nan 8.310 nan 0.000 0.533 250 L N 2.175 123.419 121.223 0.035 0.000 2.305 250 L HA 0.569 4.910 4.340 0.002 0.000 0.284 250 L C 0.060 177.002 176.870 0.121 0.000 1.013 250 L CA -0.316 54.580 54.840 0.094 0.000 0.819 250 L CB 1.292 43.318 42.059 -0.055 0.000 1.227 250 L HN 0.582 nan 8.230 nan 0.000 0.417 251 K N 3.077 123.573 120.400 0.160 0.000 2.156 251 K HA 0.561 4.882 4.320 0.002 0.000 0.250 251 K C -0.080 176.615 176.600 0.157 0.000 0.955 251 K CA -0.894 55.470 56.287 0.128 0.000 0.855 251 K CB 1.528 34.084 32.500 0.094 0.000 1.101 251 K HN 0.389 nan 8.250 nan 0.000 0.434 252 R N 0.967 121.547 120.500 0.133 0.000 3.152 252 R HA -0.183 4.159 4.340 0.002 0.000 0.252 252 R C -0.433 175.958 176.300 0.152 0.000 0.930 252 R CA 0.086 56.264 56.100 0.129 0.000 0.642 252 R CB -1.975 28.384 30.300 0.098 0.000 1.205 252 R HN 0.459 nan 8.270 nan 0.000 0.452 253 L N 1.708 123.028 121.223 0.163 0.000 2.477 253 L HA 0.100 4.441 4.340 0.002 0.000 0.272 253 L C 0.643 177.569 176.870 0.093 0.000 1.157 253 L CA 0.495 55.395 54.840 0.101 0.000 0.889 253 L CB 0.458 42.558 42.059 0.068 0.000 1.158 253 L HN 0.118 nan 8.230 nan 0.000 0.473 254 K N 4.252 124.670 120.400 0.030 0.000 2.449 254 K HA 0.403 4.725 4.320 0.002 0.000 0.257 254 K C -1.005 175.578 176.600 -0.029 0.000 0.989 254 K CA -0.298 56.021 56.287 0.054 0.000 0.916 254 K CB 0.998 33.533 32.500 0.058 0.000 1.136 254 K HN 0.164 nan 8.250 nan 0.000 0.439 255 F N 3.075 123.054 119.950 0.047 0.000 2.472 255 F HA 0.086 4.618 4.527 0.008 0.000 0.364 255 F C 1.215 176.958 175.800 -0.094 0.000 1.090 255 F CA -0.834 57.154 58.000 -0.019 0.000 1.188 255 F CB 0.121 39.019 39.000 -0.170 0.000 1.105 255 F HN 0.520 nan 8.300 nan 0.000 0.536 256 C N 1.755 121.108 119.300 0.088 0.000 2.692 256 C HA -0.026 4.435 4.460 0.002 0.000 0.409 256 C C 1.648 176.617 174.990 -0.034 0.000 1.284 256 C CA -0.840 58.191 59.018 0.022 0.000 1.909 256 C CB 0.008 27.763 27.740 0.025 0.000 2.713 256 C HN 0.937 nan 8.230 nan 0.000 0.649 257 D N 0.463 120.835 120.400 -0.047 0.000 2.221 257 D HA -0.097 4.544 4.640 0.002 0.000 0.204 257 D C 2.004 178.256 176.300 -0.080 0.000 0.982 257 D CA 1.937 55.890 54.000 -0.079 0.000 0.857 257 D CB -0.112 40.654 40.800 -0.056 0.000 0.934 257 D HN 0.833 nan 8.370 nan 0.000 0.475 258 E N -0.185 119.987 120.200 -0.046 0.000 2.085 258 E HA -0.159 4.192 4.350 0.002 0.000 0.194 258 E C 2.064 178.643 176.600 -0.035 0.000 0.994 258 E CA 0.661 57.042 56.400 -0.032 0.000 0.801 258 E CB -0.027 29.666 29.700 -0.012 0.000 0.743 258 E HN 0.324 nan 8.360 nan 0.000 0.453 259 L N 0.516 121.714 121.223 -0.042 0.000 2.072 259 L HA -0.112 4.229 4.340 0.002 0.000 0.205 259 L C 2.362 179.114 176.870 -0.197 0.000 1.079 259 L CA 0.651 55.473 54.840 -0.030 0.000 0.752 259 L CB -0.288 41.793 42.059 0.038 0.000 0.906 259 L HN 0.084 nan 8.230 nan 0.000 0.436 260 R N 0.149 120.401 120.500 -0.414 0.000 2.159 260 R HA -0.135 4.206 4.340 0.002 0.000 0.237 260 R C 0.835 177.030 176.300 -0.175 0.000 1.131 260 R CA 1.123 56.894 56.100 -0.549 0.000 0.982 260 R CB -0.598 29.402 30.300 -0.499 0.000 0.868 260 R HN 0.470 nan 8.270 nan 0.000 0.453 261 D N -0.548 119.794 120.400 -0.096 0.000 2.479 261 D HA -0.032 4.609 4.640 0.002 0.000 0.216 261 D C 1.132 177.426 176.300 -0.010 0.000 1.110 261 D CA 0.007 53.981 54.000 -0.043 0.000 0.841 261 D CB 0.042 40.812 40.800 -0.049 0.000 1.040 261 D HN 0.160 nan 8.370 nan 0.000 0.505 262 Q N 0.747 120.552 119.800 0.008 0.000 2.541 262 Q HA -0.029 4.312 4.340 0.002 0.000 0.216 262 Q C -0.331 175.687 176.000 0.029 0.000 0.968 262 Q CA 0.615 56.431 55.803 0.022 0.000 0.989 262 Q CB -0.329 28.433 28.738 0.042 0.000 0.991 262 Q HN 0.100 nan 8.270 nan 0.000 0.549 263 N N -1.001 117.714 118.700 0.027 0.000 2.361 263 N HA 0.031 4.773 4.740 0.002 0.000 0.253 263 N C -0.242 175.267 175.510 -0.002 0.000 1.413 263 N CA -0.113 52.947 53.050 0.017 0.000 0.821 263 N CB 0.640 39.145 38.487 0.031 0.000 1.380 263 N HN 0.128 nan 8.380 nan 0.000 0.493 264 E N 0.538 120.732 120.200 -0.009 0.000 2.216 264 E HA -0.133 4.218 4.350 0.002 0.000 0.192 264 E C 0.603 177.184 176.600 -0.031 0.000 0.988 264 E CA 1.276 57.663 56.400 -0.023 0.000 0.834 264 E CB 0.357 30.044 29.700 -0.021 0.000 0.772 264 E HN 0.455 nan 8.360 nan 0.000 0.479 265 D N 0.314 120.700 120.400 -0.024 0.000 2.083 265 D HA -0.154 4.487 4.640 0.002 0.000 0.199 265 D C 1.178 177.463 176.300 -0.025 0.000 0.980 265 D CA 1.075 55.062 54.000 -0.022 0.000 0.851 265 D CB -0.185 40.605 40.800 -0.015 0.000 0.997 265 D HN 0.123 nan 8.370 nan 0.000 0.449 266 I N 0.057 120.612 120.570 -0.025 0.000 3.762 266 I HA 0.240 4.411 4.170 0.002 0.000 0.333 266 I C -0.973 175.123 176.117 -0.034 0.000 1.566 266 I CA -0.276 61.009 61.300 -0.025 0.000 1.129 266 I CB 0.260 38.250 38.000 -0.016 0.000 1.218 266 I HN -0.156 nan 8.210 nan 0.000 0.456 267 D N 0.803 121.174 120.400 -0.048 0.000 2.329 267 D HA 0.435 5.077 4.640 0.002 0.000 0.232 267 D C 0.803 177.040 176.300 -0.105 0.000 1.088 267 D CA -0.346 53.610 54.000 -0.074 0.000 0.835 267 D CB 1.699 42.451 40.800 -0.080 0.000 1.078 267 D HN 0.113 nan 8.370 nan 0.000 0.495 268 R N 2.195 122.628 120.500 -0.112 0.000 2.350 268 R HA 0.132 4.473 4.340 0.002 0.000 0.116 268 R C 1.536 177.735 176.300 -0.167 0.000 1.612 268 R CA -0.346 55.684 56.100 -0.117 0.000 1.379 268 R CB -0.091 30.174 30.300 -0.059 0.000 1.174 268 R HN 0.369 nan 8.270 nan 0.000 0.442 269 E N 1.408 121.563 120.200 -0.075 0.000 2.153 269 E HA -0.157 4.194 4.350 0.002 0.000 0.194 269 E C -0.647 175.965 176.600 0.019 0.000 0.988 269 E CA 1.291 57.693 56.400 0.003 0.000 0.811 269 E CB -0.249 29.479 29.700 0.046 0.000 0.746 269 E HN 0.496 nan 8.360 nan 0.000 0.466 270 D N -0.470 119.899 120.400 -0.051 0.000 2.380 270 D HA 0.002 4.644 4.640 0.002 0.000 0.230 270 D C 0.257 176.526 176.300 -0.053 0.000 1.154 270 D CA -0.459 53.545 54.000 0.006 0.000 0.859 270 D CB 0.463 41.270 40.800 0.012 0.000 1.045 270 D HN 0.087 nan 8.370 nan 0.000 0.495 271 F N 1.816 121.641 119.950 -0.208 0.000 2.206 271 F HA -0.020 4.508 4.527 0.002 0.000 0.298 271 F C 2.780 178.539 175.800 -0.069 0.000 1.090 271 F CA 0.830 58.710 58.000 -0.199 0.000 1.323 271 F CB -0.014 38.649 39.000 -0.563 0.000 1.028 271 F HN 0.519 nan 8.300 nan 0.000 0.492 272 A N -0.392 122.493 122.820 0.108 0.000 1.933 272 A HA -0.267 4.054 4.320 0.002 0.000 0.218 272 A C 2.122 179.762 177.584 0.092 0.000 1.175 272 A CA 1.866 53.944 52.037 0.068 0.000 0.628 272 A CB -0.789 18.229 19.000 0.031 0.000 0.814 272 A HN 0.479 nan 8.150 nan 0.000 0.444 273 Q N -0.912 118.929 119.800 0.069 0.000 2.137 273 Q HA -0.068 4.273 4.340 0.002 0.000 0.198 273 Q C 2.321 178.356 176.000 0.060 0.000 0.960 273 Q CA 0.807 56.648 55.803 0.063 0.000 0.847 273 Q CB -0.106 28.651 28.738 0.031 0.000 0.915 273 Q HN 0.616 nan 8.270 nan 0.000 0.448 274 R N -0.482 120.039 120.500 0.035 0.000 2.096 274 R HA -0.137 4.205 4.340 0.002 0.000 0.235 274 R C 2.026 178.346 176.300 0.033 0.000 1.127 274 R CA 1.199 57.307 56.100 0.013 0.000 0.968 274 R CB -0.246 30.027 30.300 -0.045 0.000 0.861 274 R HN 0.289 nan 8.270 nan 0.000 0.440 275 F N 2.193 122.111 119.950 -0.053 0.000 2.046 275 F HA -0.257 4.272 4.527 0.003 0.000 0.297 275 F C 1.936 177.694 175.800 -0.070 0.000 1.123 275 F CA 2.049 59.987 58.000 -0.104 0.000 1.199 275 F CB -0.218 38.676 39.000 -0.176 0.000 0.972 275 F HN 0.068 nan 8.300 nan 0.000 0.474 276 D N 0.296 120.843 120.400 0.244 0.000 2.149 276 D HA -0.206 4.435 4.640 0.002 0.000 0.198 276 D C 2.239 178.644 176.300 0.175 0.000 0.990 276 D CA 1.432 55.646 54.000 0.356 0.000 0.839 276 D CB -0.608 40.386 40.800 0.323 0.000 0.948 276 D HN 0.425 nan 8.370 nan 0.000 0.460 277 A N 1.626 124.483 122.820 0.062 0.000 1.855 277 A HA -0.152 4.169 4.320 0.002 0.000 0.213 277 A C 1.938 179.470 177.584 -0.087 0.000 1.195 277 A CA 1.364 53.401 52.037 0.000 0.000 0.610 277 A CB -0.366 18.638 19.000 0.007 0.000 0.837 277 A HN -0.069 nan 8.150 nan 0.000 0.444 278 D N -0.970 119.342 120.400 -0.147 0.000 2.123 278 D HA -0.152 4.489 4.640 0.002 0.000 0.196 278 D C 1.583 177.526 176.300 -0.596 0.000 0.992 278 D CA 1.299 55.093 54.000 -0.344 0.000 0.833 278 D CB -0.381 40.195 40.800 -0.374 0.000 0.954 278 D HN 0.412 nan 8.370 nan 0.000 0.455 279 F N 1.097 120.669 119.950 -0.631 0.000 2.102 279 F HA -0.100 4.428 4.527 0.002 0.000 0.298 279 F C 2.171 177.699 175.800 -0.454 0.000 1.105 279 F CA 1.028 58.663 58.000 -0.608 0.000 1.239 279 F CB -0.437 38.334 39.000 -0.382 0.000 0.991 279 F HN -0.114 nan 8.300 nan 0.000 0.474 280 I N -0.173 120.174 120.570 -0.371 0.000 2.127 280 I HA -0.246 3.925 4.170 0.002 0.000 0.241 280 I C 1.442 177.319 176.117 -0.401 0.000 1.075 280 I CA 0.433 61.498 61.300 -0.391 0.000 1.334 280 I CB -0.629 37.287 38.000 -0.141 0.000 1.040 280 I HN 0.126 nan 8.210 nan 0.000 0.405 284 G N 1.093 109.661 108.800 -0.386 0.000 2.421 284 G HA2 -0.013 3.948 3.960 0.002 0.000 0.217 284 G HA3 -0.013 3.948 3.960 0.002 0.000 0.217 284 G C 1.331 176.192 174.900 -0.066 0.000 1.143 284 G CA 1.329 46.334 45.100 -0.159 0.000 0.784 284 G HN 0.564 nan 8.290 nan 0.000 0.541 285 E N 0.330 120.495 120.200 -0.059 0.000 2.047 285 E HA 0.036 4.387 4.350 0.002 0.000 0.191 285 E C 2.511 179.043 176.600 -0.112 0.000 0.987 285 E CA 0.671 57.114 56.400 0.071 0.000 0.799 285 E CB -0.310 29.505 29.700 0.192 0.000 0.752 285 E HN 0.416 nan 8.360 nan 0.000 0.449 286 L N -0.438 120.711 121.223 -0.124 0.000 2.179 286 L HA 0.063 4.404 4.340 0.002 0.000 0.208 286 L C 2.412 179.269 176.870 -0.021 0.000 1.096 286 L CA 0.641 55.405 54.840 -0.128 0.000 0.779 286 L CB -0.512 41.544 42.059 -0.005 0.000 0.922 286 L HN 0.165 nan 8.230 nan 0.000 0.443 287 A N 0.777 123.667 122.820 0.117 0.000 1.903 287 A HA -0.303 4.018 4.320 0.002 0.000 0.219 287 A C 2.571 180.145 177.584 -0.018 0.000 1.191 287 A CA 2.217 54.329 52.037 0.126 0.000 0.638 287 A CB -0.826 18.271 19.000 0.162 0.000 0.823 287 A HN 0.406 nan 8.150 nan 0.000 0.451 288 A N -0.478 122.303 122.820 -0.066 0.000 1.859 288 A HA -0.166 4.155 4.320 0.002 0.000 0.217 288 A C 2.264 179.691 177.584 -0.262 0.000 1.198 288 A CA 1.787 53.793 52.037 -0.052 0.000 0.629 288 A CB -0.878 18.238 19.000 0.193 0.000 0.830 288 A HN 0.763 nan 8.150 nan 0.000 0.446 289 L N -0.541 120.145 121.223 -0.894 0.000 2.013 289 L HA -0.236 4.105 4.340 0.002 0.000 0.212 289 L C 2.420 179.085 176.870 -0.341 0.000 1.073 289 L CA 2.019 56.210 54.840 -1.083 0.000 0.753 289 L CB -0.275 41.034 42.059 -1.249 0.000 0.890 289 L HN 0.493 nan 8.230 nan 0.000 0.432 290 I N -0.862 119.570 120.570 -0.230 0.000 2.202 290 I HA -0.280 3.891 4.170 0.002 0.000 0.242 290 I C 2.607 178.713 176.117 -0.018 0.000 1.091 290 I CA 0.874 62.114 61.300 -0.099 0.000 1.368 290 I CB -0.408 37.548 38.000 -0.073 0.000 1.058 290 I HN 0.351 nan 8.210 nan 0.000 0.410 291 Q N 0.379 120.176 119.800 -0.006 0.000 2.020 291 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 291 Q C 2.052 178.121 176.000 0.115 0.000 0.982 291 Q CA 1.487 57.319 55.803 0.048 0.000 0.838 291 Q CB -0.934 27.834 28.738 0.049 0.000 0.899 291 Q HN 0.430 nan 8.270 nan 0.000 0.423 292 N N 0.657 119.449 118.700 0.153 0.000 2.348 292 N HA -0.144 4.597 4.740 0.002 0.000 0.185 292 N C 1.502 177.306 175.510 0.489 0.000 1.019 292 N CA 0.588 53.809 53.050 0.284 0.000 0.880 292 N CB -0.056 38.629 38.487 0.329 0.000 0.965 292 N HN 0.182 nan 8.380 nan 0.000 0.437 293 L N -0.103 121.372 121.223 0.420 0.000 2.298 293 L HA 0.311 4.652 4.340 0.002 0.000 0.209 293 L C 1.884 178.853 176.870 0.165 0.000 1.084 293 L CA 0.570 55.618 54.840 0.347 0.000 0.816 293 L CB -0.188 41.998 42.059 0.212 0.000 0.967 293 L HN 0.044 nan 8.230 nan 0.000 0.460 294 I N -0.156 120.480 120.570 0.111 0.000 2.208 294 I HA -0.303 3.868 4.170 0.002 0.000 0.245 294 I C 2.398 178.583 176.117 0.113 0.000 1.097 294 I CA 1.692 63.038 61.300 0.077 0.000 1.363 294 I CB -0.266 37.759 38.000 0.042 0.000 1.051 294 I HN 0.405 nan 8.210 nan 0.000 0.413 295 E N 1.045 121.337 120.200 0.153 0.000 1.999 295 E HA -0.162 4.190 4.350 0.002 0.000 0.194 295 E C 2.335 179.072 176.600 0.229 0.000 0.995 295 E CA 1.303 57.801 56.400 0.164 0.000 0.825 295 E CB -0.493 29.297 29.700 0.150 0.000 0.777 295 E HN 0.381 nan 8.360 nan 0.000 0.459 296 G N 1.370 110.373 108.800 0.339 0.000 2.728 296 G HA2 -0.307 3.655 3.960 0.002 0.000 0.224 296 G HA3 -0.307 3.655 3.960 0.002 0.000 0.224 296 G C 1.391 176.560 174.900 0.450 0.000 1.123 296 G CA 1.361 46.730 45.100 0.448 0.000 0.755 296 G HN 0.317 nan 8.290 nan 0.000 0.622 297 L N 0.517 121.897 121.223 0.261 0.000 2.627 297 L HA 0.309 4.650 4.340 0.002 0.000 0.232 297 L C 2.029 178.926 176.870 0.045 0.000 1.150 297 L CA 0.424 55.321 54.840 0.096 0.000 0.917 297 L CB 0.006 42.054 42.059 -0.018 0.000 1.104 297 L HN 0.536 nan 8.230 nan 0.000 0.445 298 G N -0.413 108.445 108.800 0.097 0.000 3.597 298 G HA2 -0.055 3.907 3.960 0.002 0.000 0.202 298 G HA3 -0.055 3.907 3.960 0.002 0.000 0.202 298 G C 0.472 175.407 174.900 0.058 0.000 1.702 298 G CA -0.239 44.899 45.100 0.063 0.000 1.354 298 G HN 0.836 nan 8.290 nan 0.000 0.609 299 G N -0.485 108.339 108.800 0.040 0.000 2.353 299 G HA2 0.463 4.424 3.960 0.002 0.000 0.424 299 G HA3 0.463 4.424 3.960 0.002 0.000 0.424 299 G C -0.874 174.032 174.900 0.011 0.000 1.320 299 G CA 0.586 45.705 45.100 0.031 0.000 0.995 299 G HN 0.921 nan 8.290 nan 0.000 0.580 300 E N -0.482 119.723 120.200 0.008 0.000 2.254 300 E HA 0.724 5.076 4.350 0.002 0.000 0.258 300 E C 0.801 177.400 176.600 -0.002 0.000 1.033 300 E CA 0.507 56.905 56.400 -0.002 0.000 0.893 300 E CB 1.713 31.412 29.700 -0.001 0.000 1.204 300 E HN 2.357 nan 8.360 nan 0.000 0.425 301 A N 0.322 123.138 122.820 -0.007 0.000 6.031 301 A HA -0.216 4.106 4.320 0.002 0.000 0.229 301 A C -0.557 177.025 177.584 -0.003 0.000 2.359 301 A CA 0.840 52.874 52.037 -0.004 0.000 0.699 301 A CB -1.104 17.896 19.000 0.000 0.000 0.885 301 A HN 0.671 nan 8.150 nan 0.000 0.341 302 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 302 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 302 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 302 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 302 Q HN 0.000 nan 8.270 nan 0.000 0.481