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 2ak4_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.656 174.900 -0.406 0.000 0.946 1 G CA 0.000 44.956 45.100 -0.240 0.000 0.502 2 S N 1.412 116.943 115.700 -0.282 0.000 2.528 2 S HA 0.576 5.044 4.470 -0.003 0.000 0.277 2 S C -0.358 174.076 174.600 -0.277 0.000 1.297 2 S CA -0.430 57.641 58.200 -0.215 0.000 1.052 2 S CB 0.603 63.753 63.200 -0.082 0.000 0.917 2 S HN 0.533 nan 8.310 nan 0.000 0.492 3 H N 1.620 120.713 119.070 0.038 0.000 2.483 3 H HA 0.682 5.236 4.556 -0.003 0.000 0.338 3 H C 0.193 175.565 175.328 0.073 0.000 1.152 3 H CA -0.365 55.716 56.048 0.056 0.000 1.264 3 H CB 1.816 31.607 29.762 0.048 0.000 1.510 3 H HN 0.889 nan 8.280 nan 0.000 0.530 4 S N 1.914 117.752 115.700 0.230 0.000 2.564 4 S HA 0.546 5.014 4.470 -0.003 0.000 0.274 4 S C -0.639 174.097 174.600 0.226 0.000 1.124 4 S CA -1.039 57.274 58.200 0.188 0.000 0.869 4 S CB 2.611 65.888 63.200 0.129 0.000 1.105 4 S HN 0.600 nan 8.310 nan 0.000 0.472 5 M N 2.307 122.045 119.600 0.230 0.000 2.321 5 M HA 0.630 5.109 4.480 -0.003 0.000 0.315 5 M C -1.474 174.958 176.300 0.220 0.000 1.052 5 M CA -0.406 55.066 55.300 0.287 0.000 0.936 5 M CB 1.471 34.288 32.600 0.362 0.000 1.639 5 M HN 0.756 nan 8.290 nan 0.000 0.433 6 R N 3.588 124.189 120.500 0.168 0.000 2.621 6 R HA 0.436 4.774 4.340 -0.003 0.000 0.284 6 R C -2.071 174.092 176.300 -0.229 0.000 0.998 6 R CA -0.561 55.496 56.100 -0.072 0.000 0.895 6 R CB 1.918 32.143 30.300 -0.126 0.000 1.195 6 R HN 0.704 nan 8.270 nan 0.000 0.450 7 Y N 1.390 121.383 120.300 -0.512 0.000 2.409 7 Y HA 0.487 5.036 4.550 -0.003 0.000 0.339 7 Y C -0.204 175.298 175.900 -0.663 0.000 1.033 7 Y CA -0.530 57.311 58.100 -0.431 0.000 1.094 7 Y CB 1.514 39.644 38.460 -0.550 0.000 1.210 7 Y HN 0.363 nan 8.280 nan 0.000 0.456 8 F N 2.939 122.943 119.950 0.090 0.000 2.460 8 F HA 0.404 4.929 4.527 -0.003 0.000 0.341 8 F C -1.111 174.830 175.800 0.235 0.000 1.130 8 F CA -1.209 56.840 58.000 0.082 0.000 0.962 8 F CB 0.715 39.756 39.000 0.067 0.000 1.171 8 F HN 0.281 nan 8.300 nan 0.000 0.436 9 Y N 1.189 121.552 120.300 0.106 0.000 2.342 9 Y HA 0.566 5.115 4.550 -0.003 0.000 0.334 9 Y C 0.294 176.091 175.900 -0.172 0.000 1.067 9 Y CA -1.838 56.172 58.100 -0.150 0.000 1.128 9 Y CB 1.879 40.313 38.460 -0.044 0.000 1.200 9 Y HN 0.374 nan 8.280 nan 0.000 0.464 10 T N 2.694 117.121 114.554 -0.211 0.000 2.840 10 T HA 0.719 5.068 4.350 -0.003 0.000 0.287 10 T C -0.658 173.908 174.700 -0.223 0.000 0.991 10 T CA -0.677 61.339 62.100 -0.140 0.000 0.964 10 T CB 1.040 69.858 68.868 -0.083 0.000 0.954 10 T HN 0.672 nan 8.240 nan 0.000 0.438 11 A N 4.353 127.126 122.820 -0.078 0.000 2.291 11 A HA 0.826 5.145 4.320 -0.003 0.000 0.311 11 A C -0.458 177.188 177.584 0.102 0.000 1.224 11 A CA -0.731 51.335 52.037 0.048 0.000 0.821 11 A CB 0.802 19.877 19.000 0.125 0.000 1.172 11 A HN 0.864 nan 8.150 nan 0.000 0.494 12 M N 3.557 123.209 119.600 0.085 0.000 2.259 12 M HA 0.486 4.965 4.480 -0.003 0.000 0.304 12 M C -0.180 176.169 176.300 0.081 0.000 1.019 12 M CA -0.334 55.006 55.300 0.068 0.000 0.922 12 M CB 1.813 34.423 32.600 0.017 0.000 1.600 12 M HN 0.771 nan 8.290 nan 0.000 0.433 13 S N 5.294 121.049 115.700 0.091 0.000 2.585 13 S HA 0.740 5.208 4.470 -0.003 0.000 0.277 13 S C -0.720 173.902 174.600 0.036 0.000 1.241 13 S CA -0.904 57.346 58.200 0.083 0.000 1.041 13 S CB 1.175 64.451 63.200 0.127 0.000 0.987 13 S HN 0.862 nan 8.310 nan 0.000 0.512 14 R N 1.432 121.949 120.500 0.028 0.000 2.599 14 R HA 0.475 4.814 4.340 -0.003 0.000 0.295 14 R C -2.428 173.877 176.300 0.009 0.000 0.963 14 R CA -2.144 53.958 56.100 0.003 0.000 0.883 14 R CB 0.697 30.996 30.300 -0.002 0.000 1.171 14 R HN 0.393 nan 8.270 nan 0.000 0.450 15 P HA -0.107 nan 4.420 nan 0.000 0.218 15 P C 0.721 178.023 177.300 0.003 0.000 1.149 15 P CA 0.899 64.000 63.100 0.001 0.000 0.817 15 P CB 0.089 31.781 31.700 -0.013 0.000 0.785 16 G N 0.284 109.083 108.800 -0.002 0.000 2.611 16 G HA2 0.120 4.079 3.960 -0.003 0.000 0.273 16 G HA3 0.120 4.079 3.960 -0.003 0.000 0.273 16 G C -0.276 174.626 174.900 0.004 0.000 1.305 16 G CA -0.632 44.467 45.100 -0.001 0.000 1.010 16 G HN 0.133 nan 8.290 nan 0.000 0.509 17 R N -0.393 120.109 120.500 0.002 0.000 2.570 17 R HA 0.463 4.802 4.340 -0.003 0.000 0.277 17 R C 0.344 176.648 176.300 0.006 0.000 1.039 17 R CA 1.174 57.277 56.100 0.005 0.000 1.065 17 R CB -0.125 30.176 30.300 0.002 0.000 0.964 17 R HN 1.211 nan 8.270 nan 0.000 0.428 18 G N 0.670 109.476 108.800 0.010 0.000 2.453 18 G HA2 0.163 4.121 3.960 -0.003 0.000 0.665 18 G HA3 0.163 4.121 3.960 -0.003 0.000 0.665 18 G C -0.989 173.924 174.900 0.022 0.000 1.411 18 G CA -0.388 44.720 45.100 0.013 0.000 0.889 18 G HN 0.802 nan 8.290 nan 0.000 0.651 19 E N 1.464 121.680 120.200 0.027 0.000 2.373 19 E HA 0.732 5.081 4.350 -0.003 0.000 0.263 19 E C -1.972 174.659 176.600 0.052 0.000 1.073 19 E CA -0.988 55.436 56.400 0.040 0.000 0.894 19 E CB -0.161 29.565 29.700 0.042 0.000 1.008 19 E HN 0.660 nan 8.360 nan 0.000 0.420 20 P HA 0.083 nan 4.420 nan 0.000 0.265 20 P C -0.390 176.973 177.300 0.106 0.000 1.187 20 P CA 0.071 63.225 63.100 0.091 0.000 0.766 20 P CB 0.441 32.213 31.700 0.121 0.000 0.820 21 R N 3.071 123.627 120.500 0.094 0.000 2.312 21 R HA 0.434 4.773 4.340 -0.003 0.000 0.311 21 R C -1.350 175.034 176.300 0.141 0.000 1.004 21 R CA -0.607 55.547 56.100 0.091 0.000 0.902 21 R CB 0.269 30.585 30.300 0.027 0.000 1.073 21 R HN 0.394 nan 8.270 nan 0.000 0.457 22 F N 6.076 126.031 119.950 0.009 0.000 2.467 22 F HA 0.513 5.038 4.527 -0.003 0.000 0.336 22 F C -1.037 174.755 175.800 -0.014 0.000 1.123 22 F CA -0.717 57.275 58.000 -0.014 0.000 0.964 22 F CB 0.938 39.952 39.000 0.023 0.000 1.136 22 F HN 0.355 nan 8.300 nan 0.000 0.447 23 I N 5.621 125.785 120.570 -0.676 0.000 2.465 23 I HA 0.691 4.860 4.170 -0.003 0.000 0.291 23 I C -0.753 174.886 176.117 -0.796 0.000 1.014 23 I CA -0.927 60.061 61.300 -0.521 0.000 1.093 23 I CB 1.907 39.741 38.000 -0.277 0.000 1.267 23 I HN 0.739 nan 8.210 nan 0.000 0.431 24 A N 5.951 128.445 122.820 -0.543 0.000 2.371 24 A HA 0.886 5.205 4.320 -0.003 0.000 0.311 24 A C -0.886 176.619 177.584 -0.131 0.000 1.068 24 A CA -0.582 51.241 52.037 -0.357 0.000 0.744 24 A CB 1.827 20.397 19.000 -0.716 0.000 1.239 24 A HN 0.610 nan 8.150 nan 0.000 0.435 25 V N -0.447 119.522 119.914 0.091 0.000 2.841 25 V HA 0.976 5.094 4.120 -0.003 0.000 0.310 25 V C 0.023 176.161 176.094 0.073 0.000 1.090 25 V CA -0.078 62.240 62.300 0.030 0.000 0.930 25 V CB 1.488 33.322 31.823 0.019 0.000 1.014 25 V HN 1.517 nan 8.190 nan 0.000 0.425 26 G N 2.344 110.933 108.800 -0.352 0.000 2.415 26 G HA2 0.700 4.659 3.960 -0.003 0.000 0.327 26 G HA3 0.700 4.659 3.960 -0.003 0.000 0.327 26 G C -1.885 172.724 174.900 -0.486 0.000 1.182 26 G CA -0.638 43.994 45.100 -0.780 0.000 0.924 26 G HN 0.697 nan 8.290 nan 0.000 0.470 27 Y N 0.452 120.784 120.300 0.053 0.000 2.462 27 Y HA 0.501 5.049 4.550 -0.003 0.000 0.346 27 Y C -0.088 176.116 175.900 0.506 0.000 0.976 27 Y CA -0.796 57.532 58.100 0.380 0.000 1.044 27 Y CB 2.891 41.544 38.460 0.322 0.000 1.230 27 Y HN 0.345 nan 8.280 nan 0.000 0.455 28 V N 4.591 124.897 119.914 0.653 0.000 2.357 28 V HA 0.263 4.381 4.120 -0.003 0.000 0.284 28 V C -0.192 176.169 176.094 0.445 0.000 1.018 28 V CA -0.717 61.840 62.300 0.428 0.000 0.841 28 V CB 0.626 32.591 31.823 0.236 0.000 0.991 28 V HN 0.982 nan 8.190 nan 0.000 0.437 29 D N 3.462 124.082 120.400 0.368 0.000 3.771 29 D HA -0.243 4.396 4.640 -0.003 0.000 0.145 29 D C 0.513 177.022 176.300 0.348 0.000 0.892 29 D CA 1.744 55.927 54.000 0.305 0.000 1.080 29 D CB -0.289 40.704 40.800 0.323 0.000 0.498 29 D HN 0.663 nan 8.370 nan 0.000 0.499 30 D N 0.725 121.336 120.400 0.352 0.000 2.342 30 D HA 0.117 4.755 4.640 -0.003 0.000 0.221 30 D C -0.208 176.533 176.300 0.734 0.000 1.101 30 D CA 0.506 54.760 54.000 0.424 0.000 0.837 30 D CB 0.145 41.042 40.800 0.161 0.000 0.938 30 D HN 0.074 nan 8.370 nan 0.000 0.508 31 T N 1.003 115.991 114.554 0.723 0.000 2.756 31 T HA 0.161 4.510 4.350 -0.003 0.000 0.290 31 T C 0.087 174.988 174.700 0.334 0.000 0.985 31 T CA -0.541 61.893 62.100 0.557 0.000 0.955 31 T CB 2.223 71.417 68.868 0.542 0.000 0.930 31 T HN -0.050 nan 8.240 nan 0.000 0.451 32 Q N 2.645 122.389 119.800 -0.092 0.000 2.313 32 Q HA 0.257 4.595 4.340 -0.003 0.000 0.266 32 Q C -0.155 175.742 176.000 -0.171 0.000 0.989 32 Q CA -0.082 55.375 55.803 -0.577 0.000 0.890 32 Q CB 0.314 28.600 28.738 -0.753 0.000 1.200 32 Q HN 0.845 nan 8.270 nan 0.000 0.396 33 F N 2.248 122.018 119.950 -0.299 0.000 2.831 33 F HA 0.487 5.012 4.527 -0.003 0.000 0.334 33 F C -0.644 175.044 175.800 -0.187 0.000 1.071 33 F CA -0.453 57.343 58.000 -0.340 0.000 1.172 33 F CB 0.683 39.388 39.000 -0.492 0.000 1.054 33 F HN 0.247 nan 8.300 nan 0.000 0.572 34 V N 1.868 121.367 119.914 -0.691 0.000 3.048 34 V HA 0.712 4.831 4.120 -0.003 0.000 0.303 34 V C -1.523 174.428 176.094 -0.238 0.000 1.214 34 V CA -0.842 61.252 62.300 -0.343 0.000 0.984 34 V CB 2.555 34.198 31.823 -0.300 0.000 1.054 34 V HN 0.534 nan 8.190 nan 0.000 0.430 35 R N 3.989 124.451 120.500 -0.063 0.000 2.740 35 R HA 0.798 5.136 4.340 -0.003 0.000 0.273 35 R C -2.146 174.167 176.300 0.021 0.000 0.998 35 R CA -0.632 55.424 56.100 -0.074 0.000 0.900 35 R CB 1.986 32.215 30.300 -0.117 0.000 1.223 35 R HN 0.607 nan 8.270 nan 0.000 0.466 36 F N 1.418 121.209 119.950 -0.264 0.000 2.581 36 F HA 0.494 5.020 4.527 -0.003 0.000 0.311 36 F C -1.749 173.929 175.800 -0.204 0.000 1.113 36 F CA -0.591 57.270 58.000 -0.231 0.000 0.935 36 F CB 2.476 41.210 39.000 -0.443 0.000 1.232 36 F HN 0.739 nan 8.300 nan 0.000 0.445 37 D N 2.451 122.390 120.400 -0.769 0.000 2.788 37 D HA 0.190 4.828 4.640 -0.003 0.000 0.247 37 D C 0.209 176.116 176.300 -0.655 0.000 1.236 37 D CA -0.104 53.593 54.000 -0.505 0.000 0.898 37 D CB 2.148 42.767 40.800 -0.301 0.000 1.401 37 D HN 0.508 nan 8.370 nan 0.000 0.549 38 S N 2.235 117.750 115.700 -0.308 0.000 2.555 38 S HA -0.080 4.388 4.470 -0.003 0.000 0.230 38 S C 0.958 175.498 174.600 -0.101 0.000 0.978 38 S CA 0.472 58.596 58.200 -0.128 0.000 0.934 38 S CB 0.178 63.487 63.200 0.181 0.000 0.766 38 S HN 0.346 nan 8.310 nan 0.000 0.533 39 D N 2.171 122.497 120.400 -0.124 0.000 2.289 39 D HA 0.334 4.972 4.640 -0.003 0.000 0.207 39 D C 1.034 177.277 176.300 -0.094 0.000 0.966 39 D CA 0.620 54.570 54.000 -0.083 0.000 0.868 39 D CB -0.247 40.508 40.800 -0.074 0.000 0.943 39 D HN 0.597 nan 8.370 nan 0.000 0.514 40 A N 0.447 123.183 122.820 -0.141 0.000 2.507 40 A HA 0.388 4.706 4.320 -0.003 0.000 0.235 40 A C 1.667 179.200 177.584 -0.086 0.000 1.070 40 A CA 0.472 52.436 52.037 -0.121 0.000 0.768 40 A CB 0.358 19.263 19.000 -0.159 0.000 1.011 40 A HN 0.159 nan 8.150 nan 0.000 0.502 41 A N 1.761 124.544 122.820 -0.062 0.000 1.852 41 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 41 A C 1.418 178.985 177.584 -0.029 0.000 1.215 41 A CA 2.167 54.180 52.037 -0.039 0.000 0.641 41 A CB -1.074 17.907 19.000 -0.032 0.000 0.838 41 A HN 1.826 nan 8.150 nan 0.000 0.450 42 S N 0.746 116.429 115.700 -0.029 0.000 2.528 42 S HA 0.551 5.019 4.470 -0.003 0.000 0.303 42 S C -2.739 171.846 174.600 -0.024 0.000 1.123 42 S CA -1.583 56.611 58.200 -0.009 0.000 1.138 42 S CB 0.999 64.203 63.200 0.006 0.000 0.984 42 S HN 0.360 nan 8.310 nan 0.000 0.474 43 P HA 0.362 nan 4.420 nan 0.000 0.266 43 P C -0.418 176.888 177.300 0.010 0.000 1.195 43 P CA -0.237 62.769 63.100 -0.157 0.000 0.768 43 P CB 0.461 32.005 31.700 -0.260 0.000 0.838 44 R N 0.850 121.323 120.500 -0.045 0.000 2.626 44 R HA 0.414 4.753 4.340 -0.003 0.000 0.274 44 R C -0.890 175.561 176.300 0.252 0.000 1.031 44 R CA -0.407 55.791 56.100 0.164 0.000 0.898 44 R CB 0.858 31.189 30.300 0.052 0.000 1.222 44 R HN 0.318 nan 8.270 nan 0.000 0.455 45 T N 3.105 117.947 114.554 0.479 0.000 2.870 45 T HA 0.276 4.625 4.350 -0.003 0.000 0.300 45 T C -0.499 174.345 174.700 0.240 0.000 0.989 45 T CA -0.066 62.351 62.100 0.528 0.000 1.139 45 T CB 0.411 69.699 68.868 0.701 0.000 0.920 45 T HN 0.403 nan 8.240 nan 0.000 0.537 46 E N 3.684 123.962 120.200 0.130 0.000 2.222 46 E HA 0.328 4.677 4.350 -0.003 0.000 0.267 46 E C -2.482 174.070 176.600 -0.081 0.000 0.884 46 E CA -2.458 53.870 56.400 -0.120 0.000 0.764 46 E CB 1.863 31.490 29.700 -0.122 0.000 1.169 46 E HN 0.353 nan 8.360 nan 0.000 0.413 47 P HA 0.099 nan 4.420 nan 0.000 0.271 47 P C -0.221 177.018 177.300 -0.103 0.000 1.216 47 P CA -0.236 62.833 63.100 -0.052 0.000 0.776 47 P CB 0.985 32.599 31.700 -0.142 0.000 0.881 48 R N 0.844 121.276 120.500 -0.114 0.000 2.531 48 R HA 0.472 4.810 4.340 -0.003 0.000 0.316 48 R C 0.259 176.439 176.300 -0.200 0.000 0.955 48 R CA -0.221 55.782 56.100 -0.161 0.000 1.120 48 R CB 0.643 30.831 30.300 -0.188 0.000 1.361 48 R HN 0.542 nan 8.270 nan 0.000 0.534 49 A N 1.015 123.652 122.820 -0.305 0.000 2.475 49 A HA 0.637 4.955 4.320 -0.003 0.000 0.301 49 A C -2.261 175.023 177.584 -0.500 0.000 1.059 49 A CA -1.307 50.442 52.037 -0.480 0.000 0.710 49 A CB 1.974 20.444 19.000 -0.883 0.000 1.288 49 A HN -0.192 nan 8.150 nan 0.000 0.408 50 P HA -0.093 nan 4.420 nan 0.000 0.219 50 P C 1.294 178.546 177.300 -0.080 0.000 1.150 50 P CA 1.238 64.252 63.100 -0.143 0.000 0.814 50 P CB -0.033 31.653 31.700 -0.024 0.000 0.787 51 W N -1.157 120.169 121.300 0.044 0.000 2.595 51 W HA 0.117 4.775 4.660 -0.003 0.000 0.257 51 W C 1.188 177.737 176.519 0.050 0.000 1.267 51 W CA -0.083 57.284 57.345 0.036 0.000 1.300 51 W CB -1.250 28.216 29.460 0.010 0.000 1.120 51 W HN -0.092 nan 8.180 nan 0.000 0.618 52 I N 1.792 122.233 120.570 -0.216 0.000 2.876 52 I HA -0.092 4.076 4.170 -0.003 0.000 0.264 52 I C 2.260 178.491 176.117 0.191 0.000 1.204 52 I CA 1.137 62.413 61.300 -0.039 0.000 1.485 52 I CB -0.270 37.616 38.000 -0.189 0.000 1.103 52 I HN -0.120 nan 8.210 nan 0.000 0.446 53 E N 0.329 120.619 120.200 0.150 0.000 2.265 53 E HA -0.284 4.064 4.350 -0.003 0.000 0.196 53 E C 1.833 178.579 176.600 0.243 0.000 0.996 53 E CA 1.207 57.737 56.400 0.217 0.000 0.832 53 E CB -0.163 29.583 29.700 0.076 0.000 0.756 53 E HN 0.724 nan 8.360 nan 0.000 0.491 54 Q N 0.993 120.906 119.800 0.187 0.000 2.369 54 Q HA -0.038 4.300 4.340 -0.003 0.000 0.206 54 Q C 0.216 176.310 176.000 0.156 0.000 0.963 54 Q CA 0.540 56.438 55.803 0.158 0.000 0.894 54 Q CB -0.045 28.771 28.738 0.131 0.000 0.965 54 Q HN 0.046 nan 8.270 nan 0.000 0.475 55 E N 2.032 122.312 120.200 0.132 0.000 2.415 55 E HA 0.140 4.488 4.350 -0.003 0.000 0.263 55 E C 0.306 177.034 176.600 0.213 0.000 0.995 55 E CA 0.553 56.949 56.400 -0.006 0.000 0.915 55 E CB 0.660 29.995 29.700 -0.607 0.000 0.951 55 E HN 0.366 nan 8.360 nan 0.000 0.449 56 G N 3.355 112.263 108.800 0.178 0.000 2.651 56 G HA2 0.115 4.074 3.960 -0.003 0.000 0.260 56 G HA3 0.115 4.074 3.960 -0.003 0.000 0.260 56 G C -1.300 173.818 174.900 0.363 0.000 1.216 56 G CA -0.892 44.360 45.100 0.253 0.000 0.913 56 G HN 0.311 nan 8.290 nan 0.000 0.535 57 P HA -0.136 nan 4.420 nan 0.000 0.216 57 P C 1.559 179.038 177.300 0.299 0.000 1.150 57 P CA 1.283 64.616 63.100 0.387 0.000 0.843 57 P CB 0.096 31.936 31.700 0.234 0.000 0.787 58 E N -0.670 119.655 120.200 0.209 0.000 2.118 58 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 58 E C 2.087 178.758 176.600 0.119 0.000 0.992 58 E CA 1.088 57.577 56.400 0.148 0.000 0.804 58 E CB -1.439 28.340 29.700 0.132 0.000 0.741 58 E HN 0.431 nan 8.360 nan 0.000 0.458 59 Y N -0.861 119.415 120.300 -0.041 0.000 2.181 59 Y HA -0.162 4.387 4.550 -0.003 0.000 0.288 59 Y C 1.975 177.707 175.900 -0.280 0.000 1.146 59 Y CA 2.246 60.208 58.100 -0.229 0.000 1.164 59 Y CB -0.498 37.734 38.460 -0.380 0.000 0.982 59 Y HN 0.283 nan 8.280 nan 0.000 0.515 60 W N 0.693 122.104 121.300 0.186 0.000 2.381 60 W HA -0.129 4.529 4.660 -0.003 0.000 0.301 60 W C 2.153 178.680 176.519 0.013 0.000 1.205 60 W CA 0.904 58.307 57.345 0.096 0.000 1.285 60 W CB -0.450 29.114 29.460 0.173 0.000 1.133 60 W HN 0.022 nan 8.180 nan 0.000 0.521 61 D N -0.011 120.517 120.400 0.213 0.000 2.104 61 D HA -0.196 4.442 4.640 -0.003 0.000 0.194 61 D C 2.007 178.299 176.300 -0.013 0.000 0.994 61 D CA 1.408 55.470 54.000 0.103 0.000 0.830 61 D CB -0.591 40.262 40.800 0.090 0.000 0.959 61 D HN 0.110 nan 8.370 nan 0.000 0.452 62 R N 0.555 120.999 120.500 -0.094 0.000 2.080 62 R HA -0.104 4.234 4.340 -0.003 0.000 0.236 62 R C 2.032 178.139 176.300 -0.322 0.000 1.137 62 R CA 1.242 57.221 56.100 -0.201 0.000 0.943 62 R CB -0.075 30.084 30.300 -0.235 0.000 0.846 62 R HN 0.166 nan 8.270 nan 0.000 0.431 63 N N -0.567 117.889 118.700 -0.406 0.000 2.036 63 N HA -0.156 4.582 4.740 -0.003 0.000 0.195 63 N C 1.605 176.887 175.510 -0.380 0.000 1.037 63 N CA 2.242 55.002 53.050 -0.483 0.000 0.855 63 N CB -0.280 38.037 38.487 -0.283 0.000 1.033 63 N HN 0.301 nan 8.380 nan 0.000 0.423 64 T N 1.648 116.170 114.554 -0.054 0.000 2.684 64 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 64 T C 1.940 176.572 174.700 -0.115 0.000 1.036 64 T CA 1.189 63.320 62.100 0.052 0.000 1.148 64 T CB -0.332 68.663 68.868 0.211 0.000 0.863 64 T HN 0.391 nan 8.240 nan 0.000 0.436 65 Q N 0.640 120.364 119.800 -0.128 0.000 2.112 65 Q HA -0.159 4.180 4.340 -0.003 0.000 0.206 65 Q C 2.315 178.169 176.000 -0.244 0.000 0.987 65 Q CA 1.610 57.326 55.803 -0.144 0.000 0.858 65 Q CB -0.410 28.256 28.738 -0.120 0.000 0.905 65 Q HN 0.550 nan 8.270 nan 0.000 0.420 66 I N 0.013 120.351 120.570 -0.386 0.000 2.202 66 I HA -0.240 3.929 4.170 -0.003 0.000 0.242 66 I C 1.961 177.773 176.117 -0.507 0.000 1.091 66 I CA 0.998 62.007 61.300 -0.486 0.000 1.368 66 I CB -0.274 37.316 38.000 -0.684 0.000 1.058 66 I HN 0.143 nan 8.210 nan 0.000 0.410 67 F N 1.166 120.801 119.950 -0.524 0.000 2.234 67 F HA -0.106 4.420 4.527 -0.003 0.000 0.299 67 F C 2.395 177.706 175.800 -0.814 0.000 1.087 67 F CA 1.036 58.525 58.000 -0.852 0.000 1.340 67 F CB -0.788 37.307 39.000 -1.508 0.000 1.031 67 F HN -0.081 nan 8.300 nan 0.000 0.500 68 K N -0.359 119.830 120.400 -0.353 0.000 2.026 68 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 68 K C 1.984 178.493 176.600 -0.152 0.000 1.048 68 K CA 1.909 58.127 56.287 -0.115 0.000 0.929 68 K CB -0.640 31.859 32.500 -0.001 0.000 0.713 68 K HN 0.180 nan 8.250 nan 0.000 0.439 69 T N 1.513 115.957 114.554 -0.183 0.000 2.788 69 T HA -0.088 4.260 4.350 -0.003 0.000 0.268 69 T C 1.598 176.181 174.700 -0.195 0.000 1.044 69 T CA 0.993 62.998 62.100 -0.159 0.000 1.139 69 T CB -0.198 68.579 68.868 -0.151 0.000 0.867 69 T HN 0.224 nan 8.240 nan 0.000 0.454 70 N N 0.783 119.305 118.700 -0.298 0.000 2.166 70 N HA -0.088 4.651 4.740 -0.003 0.000 0.186 70 N C 1.995 177.244 175.510 -0.435 0.000 1.019 70 N CA 1.383 54.225 53.050 -0.348 0.000 0.856 70 N CB -0.343 37.818 38.487 -0.543 0.000 0.993 70 N HN 0.363 nan 8.380 nan 0.000 0.426 71 T N 1.166 115.371 114.554 -0.582 0.000 2.684 71 T HA -0.146 4.202 4.350 -0.003 0.000 0.267 71 T C 2.171 176.838 174.700 -0.054 0.000 1.036 71 T CA 1.260 63.177 62.100 -0.304 0.000 1.148 71 T CB -0.308 68.527 68.868 -0.055 0.000 0.863 71 T HN 0.264 nan 8.240 nan 0.000 0.436 72 Q N 0.460 120.222 119.800 -0.062 0.000 2.079 72 Q HA -0.063 4.275 4.340 -0.003 0.000 0.200 72 Q C 2.939 178.928 176.000 -0.017 0.000 0.974 72 Q CA 1.565 57.356 55.803 -0.020 0.000 0.840 72 Q CB -1.197 27.521 28.738 -0.032 0.000 0.898 72 Q HN 0.751 nan 8.270 nan 0.000 0.430 73 T N 0.068 114.590 114.554 -0.053 0.000 2.777 73 T HA -0.107 4.241 4.350 -0.003 0.000 0.266 73 T C 1.545 176.193 174.700 -0.087 0.000 1.040 73 T CA 1.392 63.438 62.100 -0.089 0.000 1.141 73 T CB -0.422 68.355 68.868 -0.152 0.000 0.868 73 T HN 0.518 nan 8.240 nan 0.000 0.444 74 Y N 1.535 121.831 120.300 -0.007 0.000 2.274 74 Y HA -0.053 4.496 4.550 -0.002 0.000 0.290 74 Y C 2.651 178.594 175.900 0.073 0.000 1.145 74 Y CA 0.900 59.047 58.100 0.079 0.000 1.203 74 Y CB -0.175 38.389 38.460 0.173 0.000 0.984 74 Y HN 0.071 nan 8.280 nan 0.000 0.533 75 R N -0.132 120.473 120.500 0.175 0.000 2.105 75 R HA -0.214 4.124 4.340 -0.003 0.000 0.239 75 R C 2.160 178.493 176.300 0.056 0.000 1.135 75 R CA 1.752 57.920 56.100 0.112 0.000 0.967 75 R CB -0.291 30.057 30.300 0.079 0.000 0.861 75 R HN 0.442 nan 8.270 nan 0.000 0.442 76 E N 0.261 120.472 120.200 0.019 0.000 2.072 76 E HA -0.103 4.246 4.350 -0.003 0.000 0.190 76 E C 1.724 178.296 176.600 -0.047 0.000 0.982 76 E CA 1.011 57.399 56.400 -0.020 0.000 0.803 76 E CB 0.188 29.869 29.700 -0.030 0.000 0.755 76 E HN 0.165 nan 8.360 nan 0.000 0.453 77 S N 0.921 116.592 115.700 -0.049 0.000 2.370 77 S HA -0.148 4.320 4.470 -0.003 0.000 0.226 77 S C 1.960 176.516 174.600 -0.074 0.000 1.033 77 S CA 0.867 59.023 58.200 -0.074 0.000 1.011 77 S CB -0.209 62.929 63.200 -0.103 0.000 0.852 77 S HN 0.251 nan 8.310 nan 0.000 0.457 78 L N 0.976 122.215 121.223 0.026 0.000 2.046 78 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 78 L C 2.712 179.556 176.870 -0.044 0.000 1.077 78 L CA 1.279 56.147 54.840 0.046 0.000 0.747 78 L CB -0.383 41.762 42.059 0.144 0.000 0.896 78 L HN 0.226 nan 8.230 nan 0.000 0.432 79 R N -0.139 120.327 120.500 -0.056 0.000 2.075 79 R HA -0.128 4.210 4.340 -0.003 0.000 0.232 79 R C 2.017 178.187 176.300 -0.215 0.000 1.126 79 R CA 1.734 57.779 56.100 -0.093 0.000 0.963 79 R CB -0.614 29.650 30.300 -0.060 0.000 0.858 79 R HN 0.538 nan 8.270 nan 0.000 0.435 80 N N 0.475 119.000 118.700 -0.291 0.000 2.120 80 N HA -0.162 4.576 4.740 -0.003 0.000 0.188 80 N C 1.563 176.457 175.510 -1.028 0.000 1.024 80 N CA 0.789 53.495 53.050 -0.573 0.000 0.852 80 N CB -0.074 38.150 38.487 -0.439 0.000 1.003 80 N HN 0.005 nan 8.380 nan 0.000 0.424 81 L N 1.149 121.956 121.223 -0.693 0.000 2.141 81 L HA -0.033 4.306 4.340 -0.003 0.000 0.209 81 L C 2.317 178.986 176.870 -0.334 0.000 1.094 81 L CA 1.168 55.638 54.840 -0.617 0.000 0.763 81 L CB -0.438 41.140 42.059 -0.802 0.000 0.908 81 L HN 0.075 nan 8.230 nan 0.000 0.437 82 R N -0.683 119.657 120.500 -0.266 0.000 2.091 82 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 82 R C 2.200 178.445 176.300 -0.093 0.000 1.136 82 R CA 1.420 57.438 56.100 -0.136 0.000 0.959 82 R CB -0.598 29.646 30.300 -0.094 0.000 0.856 82 R HN 0.476 nan 8.270 nan 0.000 0.437 83 G N -0.650 108.027 108.800 -0.204 0.000 2.402 83 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.216 83 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.216 83 G C 0.876 175.754 174.900 -0.037 0.000 1.162 83 G CA 0.495 45.511 45.100 -0.141 0.000 0.777 83 G HN 0.282 nan 8.290 nan 0.000 0.539 84 Y N -0.323 119.916 120.300 -0.100 0.000 2.224 84 Y HA 0.007 4.555 4.550 -0.002 0.000 0.289 84 Y C 2.064 177.804 175.900 -0.267 0.000 1.146 84 Y CA 0.026 57.997 58.100 -0.215 0.000 1.182 84 Y CB -0.792 37.471 38.460 -0.328 0.000 0.983 84 Y HN 0.307 nan 8.280 nan 0.000 0.524 85 Y N -0.192 120.159 120.300 0.084 0.000 2.457 85 Y HA 0.135 4.684 4.550 -0.001 0.000 0.263 85 Y C 0.394 176.322 175.900 0.046 0.000 1.164 85 Y CA -0.422 57.721 58.100 0.072 0.000 1.274 85 Y CB -0.283 38.230 38.460 0.087 0.000 1.097 85 Y HN 0.050 nan 8.280 nan 0.000 0.523 86 N N 1.408 120.189 118.700 0.134 0.000 2.727 86 N HA -0.228 4.511 4.740 -0.003 0.000 0.249 86 N C -0.776 174.790 175.510 0.094 0.000 1.048 86 N CA 0.768 53.870 53.050 0.087 0.000 0.714 86 N CB -1.396 37.134 38.487 0.072 0.000 0.959 86 N HN 0.531 nan 8.380 nan 0.000 0.544 87 Q N -0.150 119.705 119.800 0.092 0.000 2.230 87 Q HA 0.490 4.829 4.340 -0.003 0.000 0.248 87 Q C 0.719 176.768 176.000 0.082 0.000 0.915 87 Q CA -0.558 55.300 55.803 0.093 0.000 0.900 87 Q CB 1.095 29.866 28.738 0.055 0.000 1.229 87 Q HN 0.414 nan 8.270 nan 0.000 0.439 88 S N 0.485 116.245 115.700 0.101 0.000 2.641 88 S HA 0.104 4.573 4.470 -0.003 0.000 0.261 88 S C 0.544 175.208 174.600 0.106 0.000 1.257 88 S CA -0.597 57.652 58.200 0.082 0.000 0.983 88 S CB 0.746 63.986 63.200 0.067 0.000 0.990 88 S HN 0.694 nan 8.310 nan 0.000 0.572 89 E N 0.025 120.270 120.200 0.076 0.000 2.482 89 E HA 0.067 4.416 4.350 -0.003 0.000 0.196 89 E C 1.943 178.583 176.600 0.067 0.000 1.047 89 E CA 0.444 56.890 56.400 0.077 0.000 0.869 89 E CB -0.280 29.449 29.700 0.049 0.000 0.836 89 E HN 0.743 nan 8.360 nan 0.000 0.520 90 A N 1.223 124.078 122.820 0.057 0.000 2.015 90 A HA 0.029 4.348 4.320 -0.003 0.000 0.219 90 A C 1.437 179.021 177.584 -0.000 0.000 1.163 90 A CA 1.058 53.112 52.037 0.027 0.000 0.646 90 A CB -0.278 18.736 19.000 0.024 0.000 0.806 90 A HN 0.234 nan 8.150 nan 0.000 0.448 91 G N -1.096 107.706 108.800 0.003 0.000 2.477 91 G HA2 0.433 4.391 3.960 -0.003 0.000 0.304 91 G HA3 0.433 4.391 3.960 -0.003 0.000 0.304 91 G C -0.263 174.477 174.900 -0.267 0.000 1.175 91 G CA 0.237 45.244 45.100 -0.156 0.000 0.907 91 G HN 0.221 nan 8.290 nan 0.000 0.509 92 S N -0.153 115.319 115.700 -0.380 0.000 2.480 92 S HA 0.511 4.979 4.470 -0.003 0.000 0.286 92 S C -0.581 173.690 174.600 -0.548 0.000 1.180 92 S CA -0.760 57.257 58.200 -0.305 0.000 1.075 92 S CB 0.141 63.238 63.200 -0.173 0.000 0.996 92 S HN 0.549 nan 8.310 nan 0.000 0.487 93 H N 3.426 122.473 119.070 -0.039 0.000 2.747 93 H HA 0.554 5.108 4.556 -0.002 0.000 0.371 93 H C -0.747 174.550 175.328 -0.053 0.000 1.161 93 H CA -0.639 55.349 56.048 -0.101 0.000 1.167 93 H CB 1.543 31.294 29.762 -0.019 0.000 1.732 93 H HN 0.518 nan 8.280 nan 0.000 0.544 94 I N 3.040 123.604 120.570 -0.011 0.000 2.478 94 I HA 0.271 4.440 4.170 -0.003 0.000 0.287 94 I C -0.241 175.946 176.117 0.116 0.000 1.042 94 I CA -0.398 60.924 61.300 0.038 0.000 1.067 94 I CB 2.074 40.062 38.000 -0.021 0.000 1.233 94 I HN 0.240 nan 8.210 nan 0.000 0.431 95 I N 5.776 126.482 120.570 0.227 0.000 2.359 95 I HA 0.370 4.538 4.170 -0.003 0.000 0.294 95 I C -0.346 175.897 176.117 0.211 0.000 0.987 95 I CA -0.441 61.033 61.300 0.291 0.000 1.225 95 I CB 1.444 39.691 38.000 0.413 0.000 1.366 95 I HN 0.533 nan 8.210 nan 0.000 0.466 96 Q N 5.744 125.679 119.800 0.225 0.000 2.353 96 Q HA 0.578 4.916 4.340 -0.003 0.000 0.268 96 Q C -0.866 175.297 176.000 0.272 0.000 1.045 96 Q CA -0.843 55.083 55.803 0.206 0.000 0.811 96 Q CB 3.241 32.081 28.738 0.169 0.000 1.305 96 Q HN 0.474 nan 8.270 nan 0.000 0.447 97 R N 2.442 123.105 120.500 0.272 0.000 2.621 97 R HA 0.635 4.973 4.340 -0.003 0.000 0.292 97 R C -1.608 174.759 176.300 0.112 0.000 0.969 97 R CA -0.565 55.697 56.100 0.270 0.000 0.887 97 R CB 1.543 32.068 30.300 0.376 0.000 1.180 97 R HN 0.694 nan 8.270 nan 0.000 0.450 98 M N 5.438 125.086 119.600 0.079 0.000 2.165 98 M HA 0.353 4.832 4.480 -0.003 0.000 0.283 98 M C -1.979 174.311 176.300 -0.017 0.000 0.978 98 M CA -0.664 54.528 55.300 -0.180 0.000 0.948 98 M CB 1.339 33.880 32.600 -0.098 0.000 1.599 98 M HN 0.701 nan 8.290 nan 0.000 0.450 99 Y N 2.518 122.720 120.300 -0.163 0.000 2.625 99 Y HA 1.011 5.559 4.550 -0.002 0.000 0.338 99 Y C -0.487 175.477 175.900 0.107 0.000 1.123 99 Y CA -0.318 57.799 58.100 0.029 0.000 1.046 99 Y CB 1.369 39.873 38.460 0.073 0.000 1.299 99 Y HN 0.862 nan 8.280 nan 0.000 0.464 100 G N -0.561 108.491 108.800 0.420 0.000 2.356 100 G HA2 0.403 4.362 3.960 -0.003 0.000 0.288 100 G HA3 0.403 4.362 3.960 -0.003 0.000 0.288 100 G C -1.623 173.484 174.900 0.345 0.000 1.302 100 G CA -0.520 44.808 45.100 0.379 0.000 0.887 100 G HN 1.591 nan 8.290 nan 0.000 0.521 101 c N -0.653 118.106 118.600 0.266 0.000 2.707 101 c HA 0.892 5.460 4.570 -0.003 0.000 0.313 101 c C -1.007 173.202 174.090 0.198 0.000 1.209 101 c CA -1.310 55.145 56.329 0.210 0.000 1.635 101 c CB 1.723 44.297 42.510 0.107 0.000 2.206 101 c HN 0.706 nan 8.230 nan 0.000 0.485 102 D N 1.825 122.334 120.400 0.182 0.000 2.217 102 D HA 0.441 5.079 4.640 -0.003 0.000 0.243 102 D C -0.460 175.900 176.300 0.099 0.000 1.054 102 D CA -0.103 53.984 54.000 0.145 0.000 0.838 102 D CB 1.971 42.866 40.800 0.158 0.000 1.162 102 D HN 0.581 nan 8.370 nan 0.000 0.472 103 L N 2.076 123.360 121.223 0.101 0.000 2.367 103 L HA 0.387 4.726 4.340 -0.003 0.000 0.275 103 L C 0.790 177.695 176.870 0.057 0.000 1.129 103 L CA 0.260 55.147 54.840 0.078 0.000 0.839 103 L CB 0.767 42.889 42.059 0.105 0.000 1.133 103 L HN 0.437 nan 8.230 nan 0.000 0.453 104 G N 4.400 113.221 108.800 0.036 0.000 2.535 104 G HA2 0.412 4.370 3.960 -0.003 0.000 0.303 104 G HA3 0.412 4.370 3.960 -0.003 0.000 0.303 104 G C -1.927 172.985 174.900 0.020 0.000 1.237 104 G CA -0.793 44.320 45.100 0.022 0.000 0.986 104 G HN 0.624 nan 8.290 nan 0.000 0.494 105 P HA -0.048 nan 4.420 nan 0.000 0.218 105 P C 1.020 178.324 177.300 0.006 0.000 1.148 105 P CA 1.397 64.502 63.100 0.009 0.000 0.822 105 P CB 0.179 31.881 31.700 0.003 0.000 0.784 106 D N -2.240 118.161 120.400 0.002 0.000 2.349 106 D HA 0.100 4.738 4.640 -0.003 0.000 0.215 106 D C 1.421 177.717 176.300 -0.007 0.000 1.016 106 D CA 0.724 54.721 54.000 -0.004 0.000 0.870 106 D CB -0.820 39.976 40.800 -0.007 0.000 0.917 106 D HN 0.230 nan 8.370 nan 0.000 0.524 107 G N 0.162 108.961 108.800 -0.002 0.000 2.157 107 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.239 107 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.239 107 G C 0.264 175.155 174.900 -0.014 0.000 0.982 107 G CA -0.073 45.022 45.100 -0.009 0.000 0.650 107 G HN 0.396 nan 8.290 nan 0.000 0.527 108 R N -0.797 119.697 120.500 -0.009 0.000 2.943 108 R HA 0.750 5.088 4.340 -0.003 0.000 0.246 108 R C 0.062 176.359 176.300 -0.004 0.000 1.201 108 R CA -1.409 54.683 56.100 -0.013 0.000 1.056 108 R CB 0.037 30.326 30.300 -0.017 0.000 1.243 108 R HN 0.414 nan 8.270 nan 0.000 0.498 109 L N 1.331 122.549 121.223 -0.010 0.000 2.499 109 L HA -0.017 4.321 4.340 -0.003 0.000 0.273 109 L C 0.929 177.797 176.870 -0.003 0.000 1.195 109 L CA 0.341 55.179 54.840 -0.003 0.000 0.882 109 L CB 0.253 42.302 42.059 -0.016 0.000 1.133 109 L HN 0.644 nan 8.230 nan 0.000 0.483 110 L N 4.823 126.052 121.223 0.009 0.000 2.265 110 L HA 0.333 4.671 4.340 -0.003 0.000 0.195 110 L C 0.657 177.518 176.870 -0.016 0.000 1.083 110 L CA 0.744 55.586 54.840 0.002 0.000 0.798 110 L CB -0.064 42.005 42.059 0.018 0.000 0.989 110 L HN 0.862 nan 8.230 nan 0.000 0.472 111 R N -1.206 119.285 120.500 -0.015 0.000 2.698 111 R HA 0.638 4.976 4.340 -0.003 0.000 0.275 111 R C -0.744 175.487 176.300 -0.115 0.000 1.001 111 R CA -0.502 55.541 56.100 -0.095 0.000 0.896 111 R CB 0.900 31.102 30.300 -0.162 0.000 1.218 111 R HN 0.054 nan 8.270 nan 0.000 0.462 112 G N 1.355 110.050 108.800 -0.174 0.000 2.410 112 G HA2 0.531 4.489 3.960 -0.003 0.000 0.330 112 G HA3 0.531 4.489 3.960 -0.003 0.000 0.330 112 G C -0.991 173.738 174.900 -0.286 0.000 1.142 112 G CA -0.525 44.517 45.100 -0.096 0.000 0.902 112 G HN 0.609 nan 8.290 nan 0.000 0.491 113 H N 0.223 119.356 119.070 0.103 0.000 2.768 113 H HA 0.464 5.019 4.556 -0.003 0.000 0.371 113 H C -1.576 173.861 175.328 0.180 0.000 1.151 113 H CA -0.562 55.554 56.048 0.113 0.000 1.165 113 H CB 3.134 32.954 29.762 0.096 0.000 1.722 113 H HN 0.523 nan 8.280 nan 0.000 0.543 114 D N 2.270 122.849 120.400 0.299 0.000 2.362 114 D HA 0.089 4.727 4.640 -0.003 0.000 0.232 114 D C -1.090 175.422 176.300 0.354 0.000 1.329 114 D CA -0.355 53.843 54.000 0.329 0.000 0.944 114 D CB 0.833 41.795 40.800 0.270 0.000 1.471 114 D HN 0.508 nan 8.370 nan 0.000 0.533 115 Q N 0.919 120.913 119.800 0.323 0.000 2.342 115 Q HA 0.765 5.104 4.340 -0.003 0.000 0.267 115 Q C -0.654 175.545 176.000 0.332 0.000 1.038 115 Q CA -0.973 55.020 55.803 0.317 0.000 0.832 115 Q CB 2.427 31.311 28.738 0.244 0.000 1.323 115 Q HN 0.169 nan 8.270 nan 0.000 0.448 116 S N 0.466 116.390 115.700 0.374 0.000 2.600 116 S HA 0.890 5.358 4.470 -0.003 0.000 0.300 116 S C -1.163 173.655 174.600 0.363 0.000 1.087 116 S CA -0.745 57.686 58.200 0.386 0.000 0.965 116 S CB 1.802 65.283 63.200 0.469 0.000 1.089 116 S HN 0.698 nan 8.310 nan 0.000 0.496 117 A N 1.318 124.332 122.820 0.323 0.000 2.498 117 A HA 0.790 5.108 4.320 -0.003 0.000 0.298 117 A C -2.114 175.641 177.584 0.285 0.000 1.075 117 A CA -0.521 51.696 52.037 0.300 0.000 0.714 117 A CB 1.212 20.342 19.000 0.216 0.000 1.299 117 A HN 0.738 nan 8.150 nan 0.000 0.407 118 Y N 1.006 121.360 120.300 0.089 0.000 2.361 118 Y HA 0.434 4.983 4.550 -0.002 0.000 0.337 118 Y C -0.269 175.628 175.900 -0.005 0.000 0.965 118 Y CA -0.892 57.192 58.100 -0.027 0.000 1.091 118 Y CB 1.229 39.579 38.460 -0.182 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.444 124.585 120.400 -0.432 0.000 2.751 119 D HA -0.195 4.443 4.640 -0.003 0.000 0.233 119 D C 1.191 177.414 176.300 -0.130 0.000 1.149 119 D CA 1.999 55.792 54.000 -0.345 0.000 0.682 119 D CB -1.135 39.367 40.800 -0.496 0.000 1.068 119 D HN 1.252 nan 8.370 nan 0.000 0.429 120 G N -2.049 106.727 108.800 -0.041 0.000 2.176 120 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.253 120 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.253 120 G C 0.321 175.250 174.900 0.048 0.000 0.979 120 G CA 0.607 45.712 45.100 0.008 0.000 0.641 120 G HN 0.513 nan 8.290 nan 0.000 0.530 121 K N 0.698 121.142 120.400 0.074 0.000 2.207 121 K HA 0.539 4.857 4.320 -0.003 0.000 0.255 121 K C -0.227 176.486 176.600 0.189 0.000 0.941 121 K CA -0.849 55.508 56.287 0.117 0.000 0.825 121 K CB 1.486 34.053 32.500 0.112 0.000 1.119 121 K HN 0.301 nan 8.250 nan 0.000 0.430 122 D N 1.120 121.626 120.400 0.177 0.000 2.648 122 D HA -0.067 4.571 4.640 -0.003 0.000 0.229 122 D C 0.150 176.622 176.300 0.288 0.000 1.119 122 D CA 0.894 55.021 54.000 0.210 0.000 0.850 122 D CB 0.227 41.120 40.800 0.155 0.000 1.169 122 D HN 0.643 nan 8.370 nan 0.000 0.489 123 Y N 2.519 122.919 120.300 0.166 0.000 2.972 123 Y HA 0.397 4.945 4.550 -0.003 0.000 0.229 123 Y C 0.117 176.078 175.900 0.103 0.000 0.980 123 Y CA -0.026 58.166 58.100 0.155 0.000 1.475 123 Y CB 0.612 39.183 38.460 0.185 0.000 1.459 123 Y HN 0.422 nan 8.280 nan 0.000 0.460 124 I N 0.812 121.494 120.570 0.186 0.000 2.827 124 I HA 0.676 4.845 4.170 -0.003 0.000 0.298 124 I C -1.791 174.523 176.117 0.328 0.000 1.235 124 I CA -0.994 60.371 61.300 0.109 0.000 1.021 124 I CB 2.091 40.031 38.000 -0.100 0.000 1.259 124 I HN 0.193 nan 8.210 nan 0.000 0.427 125 A N 6.196 129.244 122.820 0.381 0.000 2.486 125 A HA 0.660 4.978 4.320 -0.003 0.000 0.300 125 A C -1.781 176.062 177.584 0.432 0.000 1.048 125 A CA -0.514 51.762 52.037 0.397 0.000 0.696 125 A CB 1.639 20.787 19.000 0.247 0.000 1.278 125 A HN 0.606 nan 8.150 nan 0.000 0.405 126 L N 2.293 123.693 121.223 0.296 0.000 2.360 126 L HA 0.296 4.634 4.340 -0.003 0.000 0.276 126 L C 0.065 176.875 176.870 -0.099 0.000 1.121 126 L CA -0.072 54.685 54.840 -0.138 0.000 0.845 126 L CB 0.063 41.950 42.059 -0.287 0.000 1.143 126 L HN 0.709 nan 8.230 nan 0.000 0.452 127 N N 3.248 121.847 118.700 -0.168 0.000 2.399 127 N HA -0.023 4.715 4.740 -0.003 0.000 0.250 127 N C 0.757 176.192 175.510 -0.125 0.000 1.272 127 N CA -0.107 52.882 53.050 -0.102 0.000 0.928 127 N CB 0.417 38.850 38.487 -0.090 0.000 1.158 127 N HN 0.679 nan 8.380 nan 0.000 0.463 128 E N 0.106 120.250 120.200 -0.094 0.000 2.209 128 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 128 E C 0.396 176.932 176.600 -0.106 0.000 0.993 128 E CA 1.189 57.525 56.400 -0.107 0.000 0.819 128 E CB 0.089 29.740 29.700 -0.081 0.000 0.745 128 E HN 0.576 nan 8.360 nan 0.000 0.477 129 D N -0.041 120.299 120.400 -0.100 0.000 2.348 129 D HA -0.168 4.471 4.640 -0.003 0.000 0.216 129 D C 0.995 177.222 176.300 -0.122 0.000 0.970 129 D CA 0.390 54.333 54.000 -0.095 0.000 0.889 129 D CB -0.325 40.429 40.800 -0.078 0.000 0.912 129 D HN 0.353 nan 8.370 nan 0.000 0.524 130 L N -0.796 120.325 121.223 -0.170 0.000 4.040 130 L HA -0.232 4.107 4.340 -0.003 0.000 0.410 130 L C 0.522 177.247 176.870 -0.241 0.000 1.187 130 L CA 0.610 55.321 54.840 -0.215 0.000 0.956 130 L CB -2.464 39.510 42.059 -0.142 0.000 2.022 130 L HN 0.068 nan 8.230 nan 0.000 0.897 131 S N -2.055 113.499 115.700 -0.244 0.000 2.649 131 S HA 0.224 4.692 4.470 -0.003 0.000 0.246 131 S C 0.487 174.946 174.600 -0.235 0.000 1.057 131 S CA 0.381 58.466 58.200 -0.192 0.000 1.051 131 S CB 1.063 64.201 63.200 -0.103 0.000 1.018 131 S HN 0.641 nan 8.310 nan 0.000 0.569 132 S N -0.164 115.327 115.700 -0.348 0.000 2.651 132 S HA 0.798 5.267 4.470 -0.003 0.000 0.279 132 S C -1.871 172.463 174.600 -0.444 0.000 1.148 132 S CA -1.001 57.035 58.200 -0.273 0.000 0.837 132 S CB 1.090 64.245 63.200 -0.075 0.000 1.138 132 S HN 0.348 nan 8.310 nan 0.000 0.478 133 W N 0.066 121.401 121.300 0.059 0.000 2.781 133 W HA 0.650 5.308 4.660 -0.003 0.000 0.345 133 W C -0.555 175.981 176.519 0.028 0.000 1.085 133 W CA -0.578 56.809 57.345 0.070 0.000 1.198 133 W CB 2.086 31.608 29.460 0.102 0.000 1.423 133 W HN 0.587 nan 8.180 nan 0.000 0.532 134 T N 2.257 116.980 114.554 0.281 0.000 2.791 134 T HA 0.630 4.978 4.350 -0.003 0.000 0.288 134 T C -0.258 174.501 174.700 0.099 0.000 0.999 134 T CA -0.449 61.738 62.100 0.146 0.000 0.952 134 T CB 0.720 69.649 68.868 0.103 0.000 0.938 134 T HN 0.498 nan 8.240 nan 0.000 0.444 135 A N 2.153 124.976 122.820 0.006 0.000 2.310 135 A HA 0.777 5.095 4.320 -0.003 0.000 0.299 135 A C 1.314 178.848 177.584 -0.084 0.000 1.147 135 A CA -0.421 51.544 52.037 -0.120 0.000 0.818 135 A CB 0.507 19.381 19.000 -0.210 0.000 1.096 135 A HN 0.946 nan 8.150 nan 0.000 0.495 136 A N 1.503 124.260 122.820 -0.106 0.000 1.975 136 A HA 0.346 4.664 4.320 -0.003 0.000 0.215 136 A C 0.597 178.167 177.584 -0.022 0.000 1.170 136 A CA 1.633 53.658 52.037 -0.021 0.000 0.656 136 A CB -0.295 18.732 19.000 0.046 0.000 0.821 136 A HN 0.949 nan 8.150 nan 0.000 0.449 137 D N -4.483 115.869 120.400 -0.079 0.000 2.752 137 D HA 0.298 4.936 4.640 -0.003 0.000 0.313 137 D C 0.663 176.877 176.300 -0.143 0.000 1.225 137 D CA 0.274 54.241 54.000 -0.054 0.000 0.976 137 D CB -0.036 40.794 40.800 0.050 0.000 1.443 137 D HN -0.044 nan 8.370 nan 0.000 0.515 138 T N -3.037 111.439 114.554 -0.130 0.000 2.867 138 T HA 0.005 4.354 4.350 -0.003 0.000 0.268 138 T C 1.909 176.437 174.700 -0.286 0.000 1.057 138 T CA 1.212 63.203 62.100 -0.181 0.000 1.136 138 T CB -0.659 68.128 68.868 -0.135 0.000 0.874 138 T HN 0.554 nan 8.240 nan 0.000 0.466 139 A N 1.977 124.596 122.820 -0.336 0.000 1.902 139 A HA 0.353 4.672 4.320 -0.003 0.000 0.217 139 A C 2.784 180.085 177.584 -0.471 0.000 1.181 139 A CA 1.670 53.424 52.037 -0.472 0.000 0.623 139 A CB -1.335 17.193 19.000 -0.786 0.000 0.818 139 A HN 0.717 nan 8.150 nan 0.000 0.443 140 A N -0.871 121.632 122.820 -0.528 0.000 2.067 140 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 140 A C 2.025 179.235 177.584 -0.624 0.000 1.158 140 A CA 1.477 52.948 52.037 -0.942 0.000 0.661 140 A CB -0.463 17.813 19.000 -1.206 0.000 0.801 140 A HN 0.668 nan 8.150 nan 0.000 0.452 141 Q N -0.545 118.988 119.800 -0.445 0.000 2.167 141 Q HA -0.060 4.278 4.340 -0.003 0.000 0.202 141 Q C 1.811 177.581 176.000 -0.383 0.000 0.970 141 Q CA 1.257 56.854 55.803 -0.343 0.000 0.855 141 Q CB -0.282 28.311 28.738 -0.241 0.000 0.911 141 Q HN 0.772 nan 8.270 nan 0.000 0.438 142 I N 0.017 120.285 120.570 -0.503 0.000 2.226 142 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 142 I C 2.097 177.892 176.117 -0.537 0.000 1.100 142 I CA 1.145 62.105 61.300 -0.566 0.000 1.374 142 I CB -0.349 37.090 38.000 -0.937 0.000 1.057 142 I HN 0.169 nan 8.210 nan 0.000 0.413 143 T N -0.130 114.056 114.554 -0.613 0.000 2.746 143 T HA -0.256 4.092 4.350 -0.003 0.000 0.267 143 T C 1.852 176.056 174.700 -0.826 0.000 1.039 143 T CA 1.411 63.078 62.100 -0.722 0.000 1.142 143 T CB -0.255 68.172 68.868 -0.735 0.000 0.866 143 T HN 0.400 nan 8.240 nan 0.000 0.444 144 Q N 0.618 120.042 119.800 -0.626 0.000 2.030 144 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 144 Q C 2.491 178.352 176.000 -0.231 0.000 0.986 144 Q CA 1.626 57.165 55.803 -0.440 0.000 0.843 144 Q CB -0.044 28.545 28.738 -0.247 0.000 0.904 144 Q HN 0.251 nan 8.270 nan 0.000 0.420 145 R N 0.784 121.164 120.500 -0.200 0.000 2.080 145 R HA -0.145 4.193 4.340 -0.003 0.000 0.236 145 R C 2.258 178.522 176.300 -0.059 0.000 1.137 145 R CA 2.030 58.069 56.100 -0.102 0.000 0.943 145 R CB -0.240 29.989 30.300 -0.119 0.000 0.846 145 R HN 0.133 nan 8.270 nan 0.000 0.431 146 K N -0.970 119.366 120.400 -0.107 0.000 2.063 146 K HA -0.186 4.133 4.320 -0.003 0.000 0.208 146 K C 1.625 178.317 176.600 0.154 0.000 1.048 146 K CA 1.673 57.957 56.287 -0.004 0.000 0.928 146 K CB -0.187 32.292 32.500 -0.035 0.000 0.713 146 K HN 0.256 nan 8.250 nan 0.000 0.442 147 W N 1.466 122.659 121.300 -0.179 0.000 2.436 147 W HA -0.008 4.651 4.660 -0.002 0.000 0.284 147 W C 1.831 178.340 176.519 -0.016 0.000 1.225 147 W CA 0.481 57.711 57.345 -0.191 0.000 1.271 147 W CB -0.468 28.661 29.460 -0.551 0.000 1.114 147 W HN 0.238 nan 8.180 nan 0.000 0.559 148 E N -0.176 120.158 120.200 0.224 0.000 2.072 148 E HA -0.101 4.247 4.350 -0.003 0.000 0.190 148 E C 2.334 179.021 176.600 0.144 0.000 0.982 148 E CA 1.294 57.831 56.400 0.229 0.000 0.803 148 E CB -0.321 29.491 29.700 0.186 0.000 0.755 148 E HN 0.093 nan 8.360 nan 0.000 0.453 149 A N 1.274 124.154 122.820 0.101 0.000 1.930 149 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 149 A C 2.261 179.886 177.584 0.068 0.000 1.175 149 A CA 1.558 53.636 52.037 0.068 0.000 0.627 149 A CB -0.382 18.645 19.000 0.044 0.000 0.815 149 A HN 0.266 nan 8.150 nan 0.000 0.443 150 A N -1.420 121.451 122.820 0.086 0.000 2.238 150 A HA 0.292 4.611 4.320 -0.003 0.000 0.208 150 A C 1.057 178.672 177.584 0.051 0.000 1.177 150 A CA 0.505 52.576 52.037 0.057 0.000 0.804 150 A CB -0.341 18.690 19.000 0.052 0.000 0.823 150 A HN 0.512 nan 8.150 nan 0.000 0.482 151 R N -1.898 118.658 120.500 0.094 0.000 3.422 151 R HA -0.155 4.184 4.340 -0.003 0.000 0.267 151 R C 0.578 176.931 176.300 0.088 0.000 1.074 151 R CA 0.446 56.605 56.100 0.099 0.000 0.718 151 R CB -2.595 27.738 30.300 0.055 0.000 1.157 151 R HN 0.299 nan 8.270 nan 0.000 0.440 152 V N -0.412 119.572 119.914 0.117 0.000 2.427 152 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 152 V C 2.673 178.864 176.094 0.161 0.000 1.051 152 V CA 2.212 64.532 62.300 0.034 0.000 1.048 152 V CB -0.431 31.232 31.823 -0.267 0.000 0.666 152 V HN 0.700 nan 8.190 nan 0.000 0.456 153 A N -0.085 122.925 122.820 0.317 0.000 1.917 153 A HA -0.312 4.006 4.320 -0.003 0.000 0.219 153 A C 2.170 179.741 177.584 -0.022 0.000 1.182 153 A CA 2.243 54.305 52.037 0.042 0.000 0.633 153 A CB -0.514 18.414 19.000 -0.121 0.000 0.819 153 A HN 0.626 nan 8.150 nan 0.000 0.448 154 E N -1.299 118.909 120.200 0.013 0.000 2.077 154 E HA -0.259 4.090 4.350 -0.003 0.000 0.193 154 E C 2.285 178.883 176.600 -0.004 0.000 0.989 154 E CA 1.452 57.850 56.400 -0.003 0.000 0.800 154 E CB -0.122 29.582 29.700 0.007 0.000 0.746 154 E HN 0.690 nan 8.360 nan 0.000 0.452 155 Q N 0.665 120.461 119.800 -0.006 0.000 2.050 155 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 155 Q C 1.995 177.992 176.000 -0.006 0.000 0.980 155 Q CA 1.479 57.270 55.803 -0.020 0.000 0.840 155 Q CB 0.143 28.846 28.738 -0.058 0.000 0.898 155 Q HN 0.055 nan 8.270 nan 0.000 0.424 156 R N -0.235 120.257 120.500 -0.013 0.000 2.075 156 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 156 R C 2.332 178.664 176.300 0.054 0.000 1.126 156 R CA 1.504 57.611 56.100 0.010 0.000 0.963 156 R CB -0.599 29.695 30.300 -0.009 0.000 0.858 156 R HN 0.311 nan 8.270 nan 0.000 0.435 157 R N 0.906 121.406 120.500 -0.001 0.000 2.081 157 R HA -0.080 4.259 4.340 -0.003 0.000 0.235 157 R C 2.194 178.505 176.300 0.018 0.000 1.131 157 R CA 1.466 57.560 56.100 -0.010 0.000 0.960 157 R CB -0.250 30.024 30.300 -0.042 0.000 0.856 157 R HN 0.210 nan 8.270 nan 0.000 0.436 158 A N 0.096 122.936 122.820 0.033 0.000 1.917 158 A HA -0.249 4.070 4.320 -0.003 0.000 0.219 158 A C 2.009 179.646 177.584 0.088 0.000 1.182 158 A CA 1.585 53.650 52.037 0.046 0.000 0.633 158 A CB -0.854 18.172 19.000 0.044 0.000 0.819 158 A HN 0.657 nan 8.150 nan 0.000 0.448 159 Y N 0.214 120.511 120.300 -0.004 0.000 2.176 159 Y HA -0.023 4.525 4.550 -0.003 0.000 0.291 159 Y C 1.931 177.869 175.900 0.063 0.000 1.122 159 Y CA 1.641 59.756 58.100 0.024 0.000 1.128 159 Y CB -0.367 38.087 38.460 -0.011 0.000 1.005 159 Y HN 0.173 nan 8.280 nan 0.000 0.509 160 L N 0.196 121.394 121.223 -0.042 0.000 2.131 160 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 160 L C 2.132 178.939 176.870 -0.105 0.000 1.092 160 L CA 1.758 56.536 54.840 -0.104 0.000 0.759 160 L CB -0.433 41.653 42.059 0.045 0.000 0.903 160 L HN 0.332 nan 8.230 nan 0.000 0.435 161 E N -0.685 119.476 120.200 -0.065 0.000 2.318 161 E HA 0.004 4.352 4.350 -0.003 0.000 0.193 161 E C 1.758 178.326 176.600 -0.053 0.000 0.998 161 E CA 0.542 56.912 56.400 -0.049 0.000 0.859 161 E CB 0.223 29.904 29.700 -0.031 0.000 0.812 161 E HN 0.520 nan 8.360 nan 0.000 0.492 162 G N 1.042 109.807 108.800 -0.059 0.000 2.606 162 G HA2 0.012 3.971 3.960 -0.003 0.000 0.213 162 G HA3 0.012 3.971 3.960 -0.003 0.000 0.213 162 G C 1.258 176.138 174.900 -0.034 0.000 2.020 162 G CA -0.344 44.738 45.100 -0.030 0.000 0.814 162 G HN -0.023 nan 8.290 nan 0.000 0.685 163 L N 0.213 121.446 121.223 0.016 0.000 2.131 163 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 163 L C 2.979 179.909 176.870 0.100 0.000 1.092 163 L CA 0.637 55.582 54.840 0.176 0.000 0.759 163 L CB -0.465 41.809 42.059 0.358 0.000 0.903 163 L HN 0.460 nan 8.230 nan 0.000 0.435 164 c N -0.394 117.993 118.600 -0.355 0.000 2.413 164 c HA -0.150 4.418 4.570 -0.003 0.000 0.276 164 c C 2.800 176.881 174.090 -0.015 0.000 1.236 164 c CA 0.945 57.101 56.329 -0.288 0.000 1.735 164 c CB -0.428 41.759 42.510 -0.538 0.000 2.031 164 c HN 0.356 nan 8.230 nan 0.000 0.474 165 V N 0.975 120.858 119.914 -0.052 0.000 2.307 165 V HA -0.140 3.978 4.120 -0.003 0.000 0.245 165 V C 2.642 178.710 176.094 -0.043 0.000 1.045 165 V CA 2.112 64.397 62.300 -0.023 0.000 1.024 165 V CB -0.723 31.079 31.823 -0.036 0.000 0.651 165 V HN 0.532 nan 8.190 nan 0.000 0.449 166 E N -0.934 119.228 120.200 -0.064 0.000 2.077 166 E HA -0.253 4.095 4.350 -0.003 0.000 0.193 166 E C 2.026 178.455 176.600 -0.285 0.000 0.989 166 E CA 1.710 58.009 56.400 -0.169 0.000 0.800 166 E CB -0.284 29.300 29.700 -0.194 0.000 0.746 166 E HN 0.771 nan 8.360 nan 0.000 0.452 167 W N 0.754 121.931 121.300 -0.206 0.000 2.418 167 W HA -0.083 4.575 4.660 -0.003 0.000 0.292 167 W C 2.270 178.397 176.519 -0.653 0.000 1.213 167 W CA 0.163 57.247 57.345 -0.434 0.000 1.283 167 W CB -0.495 28.800 29.460 -0.275 0.000 1.119 167 W HN 0.094 nan 8.180 nan 0.000 0.542 168 L N 1.099 122.283 121.223 -0.064 0.000 2.012 168 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 168 L C 2.324 179.133 176.870 -0.101 0.000 1.073 168 L CA 1.925 56.764 54.840 -0.000 0.000 0.748 168 L CB -0.850 41.265 42.059 0.094 0.000 0.891 168 L HN -0.067 nan 8.230 nan 0.000 0.431 169 R N -0.894 119.526 120.500 -0.133 0.000 2.096 169 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 169 R C 2.476 178.660 176.300 -0.193 0.000 1.127 169 R CA 1.545 57.555 56.100 -0.150 0.000 0.968 169 R CB -0.390 29.829 30.300 -0.135 0.000 0.861 169 R HN 0.412 nan 8.270 nan 0.000 0.440 170 R N 0.049 120.384 120.500 -0.274 0.000 2.075 170 R HA -0.164 4.174 4.340 -0.003 0.000 0.232 170 R C 1.816 178.035 176.300 -0.135 0.000 1.126 170 R CA 1.506 57.443 56.100 -0.272 0.000 0.963 170 R CB -0.188 29.840 30.300 -0.453 0.000 0.858 170 R HN 0.186 nan 8.270 nan 0.000 0.435 171 Y N 1.026 121.264 120.300 -0.104 0.000 2.181 171 Y HA -0.158 4.391 4.550 -0.003 0.000 0.288 171 Y C 2.225 177.839 175.900 -0.478 0.000 1.146 171 Y CA 0.865 58.819 58.100 -0.243 0.000 1.164 171 Y CB -0.732 37.576 38.460 -0.255 0.000 0.982 171 Y HN 0.038 nan 8.280 nan 0.000 0.515 172 L N -0.394 120.689 121.223 -0.233 0.000 2.131 172 L HA -0.199 4.140 4.340 -0.003 0.000 0.210 172 L C 2.434 179.141 176.870 -0.271 0.000 1.092 172 L CA 1.632 56.273 54.840 -0.333 0.000 0.759 172 L CB -0.368 41.489 42.059 -0.336 0.000 0.903 172 L HN 0.131 nan 8.230 nan 0.000 0.435 173 E N 0.454 120.539 120.200 -0.193 0.000 2.051 173 E HA -0.160 4.189 4.350 -0.003 0.000 0.189 173 E C 1.929 178.456 176.600 -0.122 0.000 0.979 173 E CA 1.163 57.479 56.400 -0.141 0.000 0.803 173 E CB -0.025 29.607 29.700 -0.113 0.000 0.761 173 E HN 0.271 nan 8.360 nan 0.000 0.451 174 N N -0.280 118.362 118.700 -0.097 0.000 2.223 174 N HA -0.055 4.683 4.740 -0.003 0.000 0.185 174 N C 1.061 176.531 175.510 -0.068 0.000 1.016 174 N CA 1.417 54.456 53.050 -0.019 0.000 0.863 174 N CB -0.177 38.378 38.487 0.113 0.000 0.983 174 N HN 0.264 nan 8.380 nan 0.000 0.429 175 G N 0.446 109.045 108.800 -0.335 0.000 3.899 175 G HA2 0.049 4.007 3.960 -0.003 0.000 0.293 175 G HA3 0.049 4.007 3.960 -0.003 0.000 0.293 175 G C 1.128 175.789 174.900 -0.398 0.000 1.054 175 G CA -0.273 44.491 45.100 -0.559 0.000 0.846 175 G HN 0.327 nan 8.290 nan 0.000 0.525 176 K N 1.015 121.274 120.400 -0.235 0.000 2.103 176 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 176 K C 1.651 178.190 176.600 -0.102 0.000 1.048 176 K CA 1.653 57.840 56.287 -0.166 0.000 0.930 176 K CB -0.280 32.152 32.500 -0.113 0.000 0.716 176 K HN 0.418 nan 8.250 nan 0.000 0.444 177 E N 0.812 120.971 120.200 -0.070 0.000 2.333 177 E HA -0.135 4.213 4.350 -0.003 0.000 0.198 177 E C 1.421 178.005 176.600 -0.026 0.000 1.007 177 E CA 1.556 57.940 56.400 -0.027 0.000 0.845 177 E CB -0.182 29.517 29.700 -0.003 0.000 0.766 177 E HN 0.707 nan 8.360 nan 0.000 0.507 178 T N -1.740 112.776 114.554 -0.063 0.000 3.075 178 T HA 0.159 4.507 4.350 -0.003 0.000 0.251 178 T C 1.963 176.599 174.700 -0.107 0.000 0.979 178 T CA -0.376 61.678 62.100 -0.078 0.000 1.033 178 T CB -0.456 68.388 68.868 -0.041 0.000 1.104 178 T HN 0.032 nan 8.240 nan 0.000 0.473 179 L N 0.756 121.887 121.223 -0.154 0.000 2.201 179 L HA 0.128 4.467 4.340 -0.003 0.000 0.212 179 L C 2.147 179.049 176.870 0.054 0.000 1.105 179 L CA 1.175 55.961 54.840 -0.090 0.000 0.775 179 L CB -0.490 41.371 42.059 -0.329 0.000 0.913 179 L HN 0.360 nan 8.230 nan 0.000 0.440 180 Q N -0.263 119.541 119.800 0.007 0.000 2.175 180 Q HA 0.193 4.532 4.340 -0.003 0.000 0.225 180 Q C 0.057 176.130 176.000 0.121 0.000 0.837 180 Q CA -0.098 55.763 55.803 0.096 0.000 1.032 180 Q CB 0.869 29.608 28.738 0.001 0.000 1.137 180 Q HN 0.224 nan 8.270 nan 0.000 0.483 181 R N 0.799 121.378 120.500 0.130 0.000 2.480 181 R HA 0.613 4.951 4.340 -0.003 0.000 0.306 181 R C -1.371 175.065 176.300 0.227 0.000 0.958 181 R CA -0.273 55.907 56.100 0.132 0.000 0.861 181 R CB 1.389 31.733 30.300 0.074 0.000 1.171 181 R HN 0.094 nan 8.270 nan 0.000 0.445 182 A N 3.625 126.586 122.820 0.235 0.000 2.301 182 A HA 0.325 4.644 4.320 -0.003 0.000 0.298 182 A C -1.025 176.740 177.584 0.303 0.000 1.185 182 A CA -0.601 51.631 52.037 0.325 0.000 0.830 182 A CB 0.730 19.882 19.000 0.253 0.000 1.112 182 A HN 0.700 nan 8.150 nan 0.000 0.508 183 D N 4.054 124.684 120.400 0.383 0.000 2.329 183 D HA 0.422 5.061 4.640 -0.003 0.000 0.232 183 D C -2.452 173.990 176.300 0.237 0.000 1.088 183 D CA -1.236 52.928 54.000 0.273 0.000 0.835 183 D CB 1.431 42.381 40.800 0.251 0.000 1.078 183 D HN 0.292 nan 8.370 nan 0.000 0.495 184 P HA 0.169 nan 4.420 nan 0.000 0.271 184 P C -2.552 174.761 177.300 0.021 0.000 1.218 184 P CA -1.308 61.823 63.100 0.051 0.000 0.780 184 P CB 0.017 31.765 31.700 0.080 0.000 0.901 185 P HA 0.154 nan 4.420 nan 0.000 0.271 185 P C -0.490 176.872 177.300 0.103 0.000 1.216 185 P CA 0.063 63.207 63.100 0.074 0.000 0.776 185 P CB 0.549 32.189 31.700 -0.101 0.000 0.881 186 K N 1.457 121.957 120.400 0.167 0.000 2.258 186 K HA 0.393 4.711 4.320 -0.003 0.000 0.284 186 K C 0.463 177.191 176.600 0.214 0.000 1.051 186 K CA -0.201 56.180 56.287 0.156 0.000 0.923 186 K CB 0.393 32.978 32.500 0.143 0.000 1.046 186 K HN 0.484 nan 8.250 nan 0.000 0.474 187 T N 0.516 115.184 114.554 0.190 0.000 2.863 187 T HA 0.507 4.855 4.350 -0.003 0.000 0.285 187 T C -0.697 174.173 174.700 0.283 0.000 1.009 187 T CA -0.982 61.241 62.100 0.205 0.000 0.989 187 T CB 1.242 70.164 68.868 0.091 0.000 1.004 187 T HN 0.802 nan 8.240 nan 0.000 0.455 188 H N -0.496 118.689 119.070 0.192 0.000 3.014 188 H HA 0.631 5.186 4.556 -0.003 0.000 0.337 188 H C -2.180 173.328 175.328 0.299 0.000 1.320 188 H CA -1.013 55.150 56.048 0.191 0.000 1.128 188 H CB 1.126 30.972 29.762 0.139 0.000 1.862 188 H HN 0.556 nan 8.280 nan 0.000 0.536 189 V N 2.192 122.289 119.914 0.305 0.000 2.448 189 V HA 0.379 4.498 4.120 -0.003 0.000 0.295 189 V C 0.434 176.778 176.094 0.417 0.000 1.025 189 V CA -0.283 62.217 62.300 0.333 0.000 0.859 189 V CB 1.418 33.480 31.823 0.399 0.000 0.988 189 V HN 1.012 nan 8.190 nan 0.000 0.431 190 T N 0.582 115.312 114.554 0.293 0.000 2.943 190 T HA 0.530 4.879 4.350 -0.003 0.000 0.284 190 T C -0.598 173.921 174.700 -0.302 0.000 1.015 190 T CA -0.611 61.550 62.100 0.102 0.000 1.042 190 T CB 1.766 70.728 68.868 0.157 0.000 1.055 190 T HN 0.728 nan 8.240 nan 0.000 0.500 191 H N 1.497 120.143 119.070 -0.707 0.000 2.727 191 H HA 0.271 4.825 4.556 -0.003 0.000 0.330 191 H C -1.179 173.664 175.328 -0.809 0.000 0.986 191 H CA -0.585 54.922 56.048 -0.901 0.000 1.251 191 H CB 0.726 29.672 29.762 -1.361 0.000 1.493 191 H HN 0.745 nan 8.280 nan 0.000 0.515 192 H N 5.614 124.343 119.070 -0.569 0.000 2.800 192 H HA 0.241 4.796 4.556 -0.003 0.000 0.322 192 H C -2.679 172.361 175.328 -0.480 0.000 0.979 192 H CA -2.093 53.725 56.048 -0.382 0.000 1.277 192 H CB 1.711 31.327 29.762 -0.244 0.000 1.484 192 H HN 0.469 nan 8.280 nan 0.000 0.512 193 P HA -0.026 nan 4.420 nan 0.000 0.271 193 P C 0.788 177.994 177.300 -0.157 0.000 1.226 193 P CA 0.018 62.980 63.100 -0.230 0.000 0.765 193 P CB 1.530 33.170 31.700 -0.100 0.000 0.835 194 V N 2.260 122.064 119.914 -0.184 0.000 3.645 194 V HA 0.098 4.217 4.120 -0.003 0.000 0.275 194 V C 0.674 176.686 176.094 -0.137 0.000 1.356 194 V CA 1.395 63.605 62.300 -0.150 0.000 1.051 194 V CB 0.345 32.069 31.823 -0.165 0.000 0.828 194 V HN 0.760 nan 8.190 nan 0.000 0.441 195 S N -2.310 113.292 115.700 -0.165 0.000 2.973 195 S HA 0.299 4.768 4.470 -0.003 0.000 0.317 195 S C 0.614 175.155 174.600 -0.098 0.000 1.196 195 S CA 0.226 58.338 58.200 -0.146 0.000 0.894 195 S CB 0.989 64.043 63.200 -0.243 0.000 1.292 195 S HN 0.070 nan 8.310 nan 0.000 0.614 196 D N -0.013 120.378 120.400 -0.014 0.000 2.194 196 D HA -0.073 4.566 4.640 -0.003 0.000 0.204 196 D C 1.093 177.459 176.300 0.111 0.000 0.964 196 D CA 1.542 55.593 54.000 0.085 0.000 0.846 196 D CB -0.085 40.815 40.800 0.167 0.000 0.962 196 D HN 0.759 nan 8.370 nan 0.000 0.490 197 H N -1.893 117.164 119.070 -0.021 0.000 3.233 197 H HA 0.432 4.987 4.556 -0.003 0.000 0.263 197 H C -0.010 175.299 175.328 -0.030 0.000 1.168 197 H CA -0.346 55.693 56.048 -0.016 0.000 1.159 197 H CB 0.712 30.468 29.762 -0.010 0.000 1.593 197 H HN 0.014 nan 8.280 nan 0.000 0.580 198 E N 0.730 120.717 120.200 -0.355 0.000 2.378 198 E HA 0.792 5.141 4.350 -0.003 0.000 0.265 198 E C -1.158 175.278 176.600 -0.273 0.000 0.932 198 E CA -1.228 54.988 56.400 -0.307 0.000 0.795 198 E CB 2.811 32.268 29.700 -0.404 0.000 1.296 198 E HN 0.351 nan 8.360 nan 0.000 0.438 199 A N 0.665 123.295 122.820 -0.316 0.000 2.589 199 A HA 0.498 4.817 4.320 -0.003 0.000 0.296 199 A C -1.003 176.282 177.584 -0.498 0.000 1.062 199 A CA -0.723 51.041 52.037 -0.455 0.000 0.686 199 A CB 1.713 20.326 19.000 -0.645 0.000 1.282 199 A HN 0.411 nan 8.150 nan 0.000 0.404 200 T N 2.618 116.880 114.554 -0.486 0.000 2.749 200 T HA 0.484 4.832 4.350 -0.003 0.000 0.295 200 T C -0.118 174.279 174.700 -0.506 0.000 0.936 200 T CA 0.193 62.043 62.100 -0.417 0.000 1.060 200 T CB -0.126 68.594 68.868 -0.246 0.000 0.904 200 T HN 0.406 nan 8.240 nan 0.000 0.500 201 L N 4.068 124.975 121.223 -0.525 0.000 2.275 201 L HA 0.547 4.885 4.340 -0.003 0.000 0.288 201 L C 0.541 177.282 176.870 -0.215 0.000 1.046 201 L CA -0.643 53.944 54.840 -0.422 0.000 0.805 201 L CB 1.081 42.782 42.059 -0.597 0.000 1.193 201 L HN 0.427 nan 8.230 nan 0.000 0.426 202 R N 2.742 123.237 120.500 -0.009 0.000 2.437 202 R HA 0.430 4.768 4.340 -0.003 0.000 0.310 202 R C -1.314 175.097 176.300 0.185 0.000 0.955 202 R CA -0.467 55.651 56.100 0.030 0.000 0.851 202 R CB 1.642 31.790 30.300 -0.255 0.000 1.161 202 R HN 0.679 nan 8.270 nan 0.000 0.446 203 c N 6.388 125.143 118.600 0.258 0.000 2.273 203 c HA 0.516 5.084 4.570 -0.003 0.000 0.328 203 c C -0.965 173.102 174.090 -0.038 0.000 1.275 203 c CA -0.612 55.769 56.329 0.086 0.000 1.704 203 c CB -0.565 41.842 42.510 -0.172 0.000 2.326 203 c HN 0.875 nan 8.230 nan 0.000 0.517 204 W N 4.379 125.643 121.300 -0.060 0.000 2.469 204 W HA 0.605 5.263 4.660 -0.003 0.000 0.320 204 W C -0.001 176.550 176.519 0.053 0.000 1.086 204 W CA -0.371 56.968 57.345 -0.010 0.000 1.211 204 W CB 1.403 30.696 29.460 -0.278 0.000 1.298 204 W HN 0.883 nan 8.180 nan 0.000 0.525 205 A N 4.907 127.973 122.820 0.410 0.000 2.311 205 A HA 0.864 5.183 4.320 -0.003 0.000 0.306 205 A C -1.354 176.591 177.584 0.601 0.000 1.189 205 A CA -0.565 51.694 52.037 0.370 0.000 0.791 205 A CB 0.537 19.616 19.000 0.132 0.000 1.172 205 A HN 0.688 nan 8.150 nan 0.000 0.481 206 L N 1.266 122.792 121.223 0.505 0.000 2.354 206 L HA 0.737 5.075 4.340 -0.003 0.000 0.264 206 L C 1.176 178.226 176.870 0.300 0.000 1.008 206 L CA -0.324 54.750 54.840 0.390 0.000 0.819 206 L CB 2.070 44.302 42.059 0.289 0.000 1.339 206 L HN 1.208 nan 8.230 nan 0.000 0.420 207 G N 1.509 110.377 108.800 0.114 0.000 2.225 207 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.267 207 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.267 207 G C -0.282 174.697 174.900 0.131 0.000 1.024 207 G CA 0.671 45.811 45.100 0.067 0.000 0.784 207 G HN 0.542 nan 8.290 nan 0.000 0.507 208 F N -1.591 118.445 119.950 0.144 0.000 2.440 208 F HA 0.871 5.396 4.527 -0.003 0.000 0.328 208 F C -0.173 175.868 175.800 0.401 0.000 1.070 208 F CA -2.558 55.512 58.000 0.117 0.000 1.011 208 F CB 1.225 40.097 39.000 -0.214 0.000 1.226 208 F HN 0.160 nan 8.300 nan 0.000 0.491 209 Y N 2.401 123.014 120.300 0.523 0.000 2.482 209 Y HA 0.468 5.017 4.550 -0.003 0.000 0.334 209 Y C -2.842 173.378 175.900 0.533 0.000 1.091 209 Y CA -2.369 56.048 58.100 0.528 0.000 1.027 209 Y CB 2.294 40.966 38.460 0.353 0.000 1.306 209 Y HN 0.518 nan 8.280 nan 0.000 0.446 210 P HA 0.145 nan 4.420 nan 0.000 0.282 210 P C -0.052 177.217 177.300 -0.052 0.000 1.286 210 P CA 0.565 63.338 63.100 -0.545 0.000 0.777 210 P CB 0.762 32.166 31.700 -0.494 0.000 1.184 211 A N -0.857 121.661 122.820 -0.502 0.000 1.969 211 A HA -0.127 4.192 4.320 -0.003 0.000 0.218 211 A C 1.146 178.696 177.584 -0.058 0.000 1.169 211 A CA 1.098 52.742 52.037 -0.656 0.000 0.635 211 A CB -1.194 16.969 19.000 -1.394 0.000 0.810 211 A HN 0.604 nan 8.150 nan 0.000 0.445 212 E N -0.019 120.100 120.200 -0.135 0.000 2.493 212 E HA 0.334 4.682 4.350 -0.003 0.000 0.255 212 E C -0.532 176.032 176.600 -0.060 0.000 0.999 212 E CA 0.502 56.837 56.400 -0.109 0.000 0.934 212 E CB -0.147 29.455 29.700 -0.164 0.000 0.940 212 E HN 0.421 nan 8.360 nan 0.000 0.473 213 I N 3.094 123.629 120.570 -0.058 0.000 2.984 213 I HA 0.363 4.532 4.170 -0.003 0.000 0.303 213 I C -1.333 174.725 176.117 -0.099 0.000 1.381 213 I CA -0.444 60.793 61.300 -0.105 0.000 0.988 213 I CB 2.330 40.128 38.000 -0.337 0.000 1.307 213 I HN 0.461 nan 8.210 nan 0.000 0.460 214 T N 6.350 120.844 114.554 -0.099 0.000 2.840 214 T HA 0.613 4.961 4.350 -0.003 0.000 0.287 214 T C -1.041 173.610 174.700 -0.082 0.000 0.991 214 T CA -0.364 61.691 62.100 -0.076 0.000 0.964 214 T CB 1.340 70.174 68.868 -0.056 0.000 0.954 214 T HN 0.189 nan 8.240 nan 0.000 0.438 215 L N 3.958 125.136 121.223 -0.075 0.000 2.325 215 L HA 0.690 5.028 4.340 -0.003 0.000 0.281 215 L C 0.309 177.143 176.870 -0.061 0.000 1.004 215 L CA -0.261 54.525 54.840 -0.090 0.000 0.823 215 L CB 1.822 43.826 42.059 -0.092 0.000 1.236 215 L HN 0.862 nan 8.230 nan 0.000 0.415 216 T N -1.569 112.941 114.554 -0.073 0.000 2.916 216 T HA 0.543 4.891 4.350 -0.003 0.000 0.298 216 T C -1.000 173.701 174.700 0.002 0.000 1.031 216 T CA -0.724 61.379 62.100 0.004 0.000 0.993 216 T CB 0.794 69.674 68.868 0.019 0.000 1.045 216 T HN 0.302 nan 8.240 nan 0.000 0.454 217 W N 1.448 122.821 121.300 0.120 0.000 2.376 217 W HA 0.579 5.238 4.660 -0.003 0.000 0.322 217 W C 0.425 177.044 176.519 0.166 0.000 1.160 217 W CA -0.426 57.021 57.345 0.170 0.000 1.218 217 W CB 1.440 30.994 29.460 0.157 0.000 1.205 217 W HN 0.621 nan 8.180 nan 0.000 0.559 218 Q N 2.246 122.366 119.800 0.533 0.000 2.397 218 Q HA 0.434 4.772 4.340 -0.003 0.000 0.275 218 Q C -0.900 175.244 176.000 0.240 0.000 1.090 218 Q CA -1.306 54.681 55.803 0.307 0.000 0.809 218 Q CB 2.967 31.818 28.738 0.189 0.000 1.362 218 Q HN 0.385 nan 8.270 nan 0.000 0.431 219 R N 1.922 122.430 120.500 0.013 0.000 2.337 219 R HA 0.187 4.525 4.340 -0.003 0.000 0.319 219 R C -1.087 175.124 176.300 -0.148 0.000 0.954 219 R CA -0.158 55.767 56.100 -0.292 0.000 0.840 219 R CB 0.476 30.442 30.300 -0.556 0.000 1.164 219 R HN 0.631 nan 8.270 nan 0.000 0.472 220 D N 3.748 124.084 120.400 -0.106 0.000 2.708 220 D HA -0.191 4.447 4.640 -0.003 0.000 0.236 220 D C 0.854 177.148 176.300 -0.010 0.000 1.146 220 D CA 1.976 55.951 54.000 -0.042 0.000 0.662 220 D CB -1.127 39.639 40.800 -0.057 0.000 1.059 220 D HN 1.050 nan 8.370 nan 0.000 0.428 221 G N -0.635 108.175 108.800 0.018 0.000 2.205 221 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.261 221 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.261 221 G C 0.133 175.025 174.900 -0.013 0.000 0.980 221 G CA 0.444 45.548 45.100 0.006 0.000 0.632 221 G HN 0.643 nan 8.290 nan 0.000 0.533 222 E N 1.038 121.234 120.200 -0.008 0.000 2.259 222 E HA 0.404 4.752 4.350 -0.003 0.000 0.281 222 E C -0.673 175.941 176.600 0.022 0.000 1.027 222 E CA -0.690 55.708 56.400 -0.003 0.000 0.838 222 E CB 0.389 30.084 29.700 -0.008 0.000 1.066 222 E HN 0.222 nan 8.360 nan 0.000 0.401 223 D N 2.963 123.375 120.400 0.021 0.000 2.458 223 D HA -0.019 4.619 4.640 -0.003 0.000 0.243 223 D C -0.207 176.139 176.300 0.077 0.000 1.146 223 D CA 0.488 54.517 54.000 0.049 0.000 0.877 223 D CB 0.724 41.538 40.800 0.024 0.000 1.176 223 D HN 0.245 nan 8.370 nan 0.000 0.461 224 Q N 2.060 121.940 119.800 0.133 0.000 2.465 224 Q HA 0.086 4.425 4.340 -0.003 0.000 0.361 224 Q C 0.897 176.968 176.000 0.118 0.000 0.957 224 Q CA -0.066 55.819 55.803 0.137 0.000 1.065 224 Q CB 0.189 29.051 28.738 0.206 0.000 1.274 224 Q HN 0.503 nan 8.270 nan 0.000 0.421 225 T N -0.241 114.363 114.554 0.083 0.000 2.635 225 T HA -0.234 4.114 4.350 -0.003 0.000 0.267 225 T C 1.663 176.395 174.700 0.052 0.000 1.040 225 T CA 1.447 63.586 62.100 0.065 0.000 1.156 225 T CB 0.108 69.000 68.868 0.039 0.000 0.863 225 T HN 0.203 nan 8.240 nan 0.000 0.430 226 Q N 0.768 120.593 119.800 0.041 0.000 2.435 226 Q HA -0.005 4.334 4.340 -0.003 0.000 0.207 226 Q C 1.263 177.279 176.000 0.027 0.000 0.956 226 Q CA 0.877 56.697 55.803 0.028 0.000 0.917 226 Q CB -0.039 28.712 28.738 0.022 0.000 0.997 226 Q HN 0.484 nan 8.270 nan 0.000 0.497 227 D N -1.055 119.367 120.400 0.036 0.000 2.398 227 D HA 0.070 4.709 4.640 -0.003 0.000 0.210 227 D C -0.464 175.846 176.300 0.016 0.000 1.094 227 D CA 0.174 54.187 54.000 0.020 0.000 0.839 227 D CB 0.681 41.493 40.800 0.020 0.000 0.963 227 D HN 0.039 nan 8.370 nan 0.000 0.506 228 T N 1.185 115.771 114.554 0.053 0.000 2.743 228 T HA 0.120 4.469 4.350 -0.003 0.000 0.293 228 T C 0.146 174.889 174.700 0.071 0.000 0.945 228 T CA -0.294 61.859 62.100 0.087 0.000 1.030 228 T CB 2.037 71.012 68.868 0.178 0.000 0.912 228 T HN -0.031 nan 8.240 nan 0.000 0.483 229 E N 3.221 123.474 120.200 0.088 0.000 2.105 229 E HA 0.348 4.697 4.350 -0.003 0.000 0.285 229 E C -1.155 175.484 176.600 0.065 0.000 1.055 229 E CA -0.578 55.877 56.400 0.091 0.000 0.843 229 E CB 0.372 30.177 29.700 0.175 0.000 1.067 229 E HN 0.337 nan 8.360 nan 0.000 0.398 230 L N 6.748 127.923 121.223 -0.079 0.000 2.372 230 L HA 0.280 4.618 4.340 -0.003 0.000 0.273 230 L C -0.801 175.862 176.870 -0.344 0.000 0.989 230 L CA -0.845 53.887 54.840 -0.181 0.000 0.841 230 L CB 1.486 43.505 42.059 -0.067 0.000 1.225 230 L HN 0.382 nan 8.230 nan 0.000 0.414 231 V N 1.506 121.019 119.914 -0.667 0.000 2.881 231 V HA 0.401 4.519 4.120 -0.003 0.000 0.303 231 V C 0.446 176.339 176.094 -0.335 0.000 1.070 231 V CA -0.662 61.277 62.300 -0.602 0.000 1.074 231 V CB 1.055 32.305 31.823 -0.955 0.000 1.012 231 V HN 0.927 nan 8.190 nan 0.000 0.482 232 E N 1.761 121.829 120.200 -0.219 0.000 2.413 232 E HA 0.096 4.444 4.350 -0.003 0.000 0.263 232 E C -0.150 176.401 176.600 -0.082 0.000 1.015 232 E CA -0.337 55.990 56.400 -0.121 0.000 0.916 232 E CB 0.579 30.229 29.700 -0.083 0.000 0.947 232 E HN 0.888 nan 8.360 nan 0.000 0.440 233 T N 5.426 119.969 114.554 -0.019 0.000 2.829 233 T HA 0.063 4.411 4.350 -0.003 0.000 0.293 233 T C 0.059 174.823 174.700 0.107 0.000 0.970 233 T CA 0.100 62.243 62.100 0.072 0.000 1.168 233 T CB -0.053 68.861 68.868 0.076 0.000 0.911 233 T HN 0.412 nan 8.240 nan 0.000 0.535 234 R N 3.538 124.130 120.500 0.152 0.000 2.711 234 R HA 0.581 4.920 4.340 -0.003 0.000 0.284 234 R C -3.155 173.261 176.300 0.194 0.000 0.968 234 R CA -2.545 53.645 56.100 0.150 0.000 0.924 234 R CB 1.123 31.475 30.300 0.086 0.000 1.162 234 R HN 0.253 nan 8.270 nan 0.000 0.465 235 P HA 0.072 nan 4.420 nan 0.000 0.276 235 P C 0.005 177.226 177.300 -0.131 0.000 1.230 235 P CA -0.126 62.879 63.100 -0.158 0.000 0.776 235 P CB 1.547 33.159 31.700 -0.147 0.000 0.888 236 A N 3.154 125.847 122.820 -0.211 0.000 2.014 236 A HA 0.228 4.546 4.320 -0.003 0.000 0.218 236 A C 1.673 179.200 177.584 -0.096 0.000 1.163 236 A CA 1.618 53.589 52.037 -0.110 0.000 0.652 236 A CB -1.289 17.643 19.000 -0.114 0.000 0.808 236 A HN 0.707 nan 8.150 nan 0.000 0.449 237 G N -0.461 108.256 108.800 -0.138 0.000 2.184 237 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.206 237 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.206 237 G C 0.091 174.930 174.900 -0.100 0.000 0.995 237 G CA 0.708 45.747 45.100 -0.101 0.000 0.651 237 G HN 0.871 nan 8.290 nan 0.000 0.511 238 D N -0.680 119.648 120.400 -0.120 0.000 2.623 238 D HA 0.372 5.011 4.640 -0.003 0.000 0.252 238 D C 1.153 177.385 176.300 -0.114 0.000 1.294 238 D CA -0.314 53.629 54.000 -0.096 0.000 0.824 238 D CB -0.197 40.561 40.800 -0.069 0.000 1.070 238 D HN 0.489 nan 8.370 nan 0.000 0.487 239 R N -1.291 119.107 120.500 -0.171 0.000 3.840 239 R HA -0.149 4.190 4.340 -0.003 0.000 0.464 239 R C 0.223 176.389 176.300 -0.223 0.000 0.986 239 R CA 1.444 57.444 56.100 -0.167 0.000 1.305 239 R CB -2.749 27.520 30.300 -0.053 0.000 1.950 239 R HN 0.552 nan 8.270 nan 0.000 0.526 240 T N -2.237 112.145 114.554 -0.286 0.000 2.923 240 T HA 0.749 5.097 4.350 -0.003 0.000 0.281 240 T C 0.034 174.343 174.700 -0.652 0.000 0.995 240 T CA -0.665 61.278 62.100 -0.262 0.000 0.985 240 T CB 1.311 70.117 68.868 -0.104 0.000 1.114 240 T HN 0.081 nan 8.240 nan 0.000 0.548 241 F N -0.372 119.308 119.950 -0.449 0.000 2.611 241 F HA 0.611 5.137 4.527 -0.003 0.000 0.324 241 F C 0.388 175.687 175.800 -0.834 0.000 1.061 241 F CA -0.995 56.630 58.000 -0.625 0.000 0.954 241 F CB 2.382 40.986 39.000 -0.660 0.000 1.301 241 F HN 0.572 nan 8.300 nan 0.000 0.482 242 Q N 0.959 120.689 119.800 -0.118 0.000 2.451 242 Q HA 0.663 5.002 4.340 -0.003 0.000 0.281 242 Q C -1.457 174.758 176.000 0.358 0.000 1.099 242 Q CA -1.336 54.581 55.803 0.191 0.000 0.806 242 Q CB 3.790 32.685 28.738 0.261 0.000 1.419 242 Q HN 0.524 nan 8.270 nan 0.000 0.427 243 K N 1.254 121.919 120.400 0.441 0.000 2.598 243 K HA 0.413 4.732 4.320 -0.003 0.000 0.271 243 K C -2.039 174.660 176.600 0.163 0.000 0.947 243 K CA -0.578 55.834 56.287 0.207 0.000 0.854 243 K CB 1.822 34.458 32.500 0.227 0.000 1.401 243 K HN 0.760 nan 8.250 nan 0.000 0.415 244 W N 1.142 122.363 121.300 -0.132 0.000 3.031 244 W HA 0.827 5.485 4.660 -0.002 0.000 0.337 244 W C -1.829 174.579 176.519 -0.186 0.000 1.187 244 W CA -1.086 56.061 57.345 -0.330 0.000 1.166 244 W CB 1.401 30.291 29.460 -0.950 0.000 1.437 244 W HN 0.666 nan 8.180 nan 0.000 0.551 245 A N 1.491 124.507 122.820 0.327 0.000 2.371 245 A HA 0.886 5.204 4.320 -0.003 0.000 0.311 245 A C -1.296 176.678 177.584 0.650 0.000 1.068 245 A CA -0.569 51.713 52.037 0.408 0.000 0.744 245 A CB 1.332 20.492 19.000 0.267 0.000 1.239 245 A HN 1.252 nan 8.150 nan 0.000 0.435 246 A N 1.185 124.303 122.820 0.496 0.000 2.435 246 A HA 0.860 5.179 4.320 -0.003 0.000 0.304 246 A C -0.532 176.958 177.584 -0.157 0.000 1.064 246 A CA -0.247 51.883 52.037 0.156 0.000 0.727 246 A CB 1.504 20.553 19.000 0.081 0.000 1.284 246 A HN 2.163 nan 8.150 nan 0.000 0.415 247 V N -0.695 118.896 119.914 -0.539 0.000 2.925 247 V HA 0.793 4.911 4.120 -0.003 0.000 0.311 247 V C -0.582 175.200 176.094 -0.521 0.000 1.104 247 V CA -0.875 61.089 62.300 -0.561 0.000 0.954 247 V CB 1.314 32.636 31.823 -0.835 0.000 1.022 247 V HN 0.691 nan 8.190 nan 0.000 0.427 248 V N 4.223 123.914 119.914 -0.371 0.000 2.383 248 V HA 0.660 4.779 4.120 -0.003 0.000 0.275 248 V C 0.257 176.126 176.094 -0.376 0.000 1.036 248 V CA -0.091 62.003 62.300 -0.342 0.000 0.889 248 V CB 1.201 32.890 31.823 -0.223 0.000 0.985 248 V HN 1.113 nan 8.190 nan 0.000 0.459 249 V N 3.823 123.474 119.914 -0.439 0.000 2.823 249 V HA 0.760 4.879 4.120 -0.003 0.000 0.312 249 V C -2.870 173.100 176.094 -0.206 0.000 1.072 249 V CA -2.985 59.063 62.300 -0.420 0.000 0.937 249 V CB 2.178 33.494 31.823 -0.845 0.000 1.013 249 V HN 0.639 nan 8.190 nan 0.000 0.430 250 P HA 0.238 nan 4.420 nan 0.000 0.267 250 P C -0.057 177.256 177.300 0.023 0.000 1.205 250 P CA 0.371 63.479 63.100 0.013 0.000 0.765 250 P CB 0.539 32.289 31.700 0.085 0.000 0.828 251 S N 2.443 118.158 115.700 0.024 0.000 2.552 251 S HA 0.308 4.777 4.470 -0.003 0.000 0.289 251 S C 1.620 176.269 174.600 0.082 0.000 1.304 251 S CA 1.166 59.397 58.200 0.051 0.000 1.063 251 S CB -0.486 62.745 63.200 0.052 0.000 0.848 251 S HN 0.902 nan 8.310 nan 0.000 0.499 252 G N 2.755 111.615 108.800 0.100 0.000 2.176 252 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.253 252 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.253 252 G C 0.231 175.208 174.900 0.128 0.000 0.979 252 G CA 0.294 45.460 45.100 0.111 0.000 0.641 252 G HN 0.701 nan 8.290 nan 0.000 0.530 253 E N -0.205 120.081 120.200 0.144 0.000 2.558 253 E HA 0.232 4.580 4.350 -0.003 0.000 0.205 253 E C 1.442 178.212 176.600 0.285 0.000 1.006 253 E CA -0.003 56.511 56.400 0.190 0.000 0.961 253 E CB 0.240 30.060 29.700 0.201 0.000 1.044 253 E HN 0.539 nan 8.360 nan 0.000 0.465 254 E N 0.845 121.195 120.200 0.250 0.000 2.153 254 E HA -0.177 4.172 4.350 -0.003 0.000 0.194 254 E C 1.793 178.624 176.600 0.385 0.000 0.988 254 E CA 0.801 57.381 56.400 0.301 0.000 0.811 254 E CB 0.088 29.980 29.700 0.319 0.000 0.746 254 E HN 0.081 nan 8.360 nan 0.000 0.466 255 Q N 0.233 120.210 119.800 0.295 0.000 2.291 255 Q HA -0.064 4.275 4.340 -0.003 0.000 0.206 255 Q C 1.778 177.899 176.000 0.203 0.000 0.976 255 Q CA 0.923 56.863 55.803 0.229 0.000 0.875 255 Q CB -0.008 28.818 28.738 0.146 0.000 0.927 255 Q HN 0.308 nan 8.270 nan 0.000 0.450 256 R N -0.992 119.625 120.500 0.195 0.000 2.237 256 R HA -0.062 4.276 4.340 -0.003 0.000 0.219 256 R C 0.053 176.340 176.300 -0.021 0.000 1.080 256 R CA 0.424 56.544 56.100 0.033 0.000 0.995 256 R CB 0.138 30.379 30.300 -0.099 0.000 0.875 256 R HN 0.136 nan 8.270 nan 0.000 0.462 257 Y N 0.312 120.725 120.300 0.188 0.000 2.342 257 Y HA 0.194 4.742 4.550 -0.003 0.000 0.334 257 Y C 0.505 176.658 175.900 0.420 0.000 1.067 257 Y CA -0.615 57.662 58.100 0.294 0.000 1.128 257 Y CB 1.758 40.337 38.460 0.197 0.000 1.200 257 Y HN -0.120 nan 8.280 nan 0.000 0.464 258 T N -0.541 114.355 114.554 0.571 0.000 2.861 258 T HA 0.469 4.817 4.350 -0.003 0.000 0.287 258 T C -0.933 173.796 174.700 0.048 0.000 1.003 258 T CA -0.844 61.422 62.100 0.277 0.000 0.977 258 T CB 1.073 70.031 68.868 0.151 0.000 0.996 258 T HN 0.758 nan 8.240 nan 0.000 0.448 259 c N 3.261 121.575 118.600 -0.477 0.000 2.341 259 c HA 0.742 5.310 4.570 -0.003 0.000 0.338 259 c C -0.721 173.021 174.090 -0.580 0.000 1.257 259 c CA -0.189 55.647 56.329 -0.821 0.000 1.883 259 c CB -0.814 40.997 42.510 -1.165 0.000 2.334 259 c HN 1.054 nan 8.230 nan 0.000 0.524 260 H N 2.360 121.254 119.070 -0.295 0.000 2.529 260 H HA 0.637 5.191 4.556 -0.003 0.000 0.348 260 H C -0.691 174.544 175.328 -0.156 0.000 1.079 260 H CA -0.336 55.615 56.048 -0.161 0.000 1.198 260 H CB 1.704 31.408 29.762 -0.097 0.000 1.521 260 H HN 0.483 nan 8.280 nan 0.000 0.514 261 V N 3.809 123.703 119.914 -0.034 0.000 2.483 261 V HA 0.329 4.448 4.120 -0.003 0.000 0.297 261 V C -0.563 175.515 176.094 -0.027 0.000 1.027 261 V CA -0.786 61.476 62.300 -0.064 0.000 0.855 261 V CB 1.628 33.395 31.823 -0.094 0.000 0.995 261 V HN 0.754 nan 8.190 nan 0.000 0.424 262 Q N 3.985 123.765 119.800 -0.033 0.000 2.340 262 Q HA 0.625 4.963 4.340 -0.003 0.000 0.268 262 Q C -1.155 174.848 176.000 0.006 0.000 1.031 262 Q CA -0.602 55.193 55.803 -0.013 0.000 0.804 262 Q CB 2.602 31.324 28.738 -0.026 0.000 1.286 262 Q HN 0.821 nan 8.270 nan 0.000 0.448 263 H N 1.329 120.342 119.070 -0.095 0.000 3.112 263 H HA 0.022 4.576 4.556 -0.003 0.000 0.347 263 H C -0.063 175.240 175.328 -0.042 0.000 1.188 263 H CA -0.162 55.825 56.048 -0.102 0.000 1.240 263 H CB 1.928 31.597 29.762 -0.154 0.000 1.920 263 H HN 0.913 nan 8.280 nan 0.000 0.535 264 E N 2.565 122.510 120.200 -0.426 0.000 2.114 264 E HA -0.150 4.198 4.350 -0.003 0.000 0.199 264 E C 1.390 178.009 176.600 0.031 0.000 1.008 264 E CA 1.741 58.021 56.400 -0.199 0.000 0.810 264 E CB -0.255 29.281 29.700 -0.273 0.000 0.739 264 E HN 0.769 nan 8.360 nan 0.000 0.456 265 G N 0.316 109.283 108.800 0.278 0.000 2.848 265 G HA2 0.030 3.988 3.960 -0.003 0.000 0.208 265 G HA3 0.030 3.988 3.960 -0.003 0.000 0.208 265 G C 0.488 175.503 174.900 0.191 0.000 1.152 265 G CA -0.165 45.108 45.100 0.289 0.000 0.789 265 G HN 0.079 nan 8.290 nan 0.000 0.531 266 L N 1.570 122.892 121.223 0.165 0.000 2.264 266 L HA 0.299 4.637 4.340 -0.003 0.000 0.287 266 L C -1.303 175.601 176.870 0.057 0.000 1.039 266 L CA -1.679 53.216 54.840 0.091 0.000 0.829 266 L CB 2.224 44.327 42.059 0.074 0.000 1.211 266 L HN -0.068 nan 8.230 nan 0.000 0.427 267 P HA 0.063 nan 4.420 nan 0.000 0.249 267 P C -0.379 176.935 177.300 0.024 0.000 1.229 267 P CA 0.468 63.588 63.100 0.032 0.000 0.788 267 P CB 0.417 32.137 31.700 0.033 0.000 1.072 268 K N 0.742 121.157 120.400 0.025 0.000 2.477 268 K HA 0.451 4.770 4.320 -0.003 0.000 0.255 268 K C -2.828 173.785 176.600 0.021 0.000 0.952 268 K CA -2.272 54.028 56.287 0.021 0.000 0.826 268 K CB 0.912 33.423 32.500 0.019 0.000 1.331 268 K HN -0.128 nan 8.250 nan 0.000 0.437 269 P HA 0.177 nan 4.420 nan 0.000 0.268 269 P C -0.529 176.784 177.300 0.022 0.000 1.205 269 P CA -0.319 62.799 63.100 0.030 0.000 0.771 269 P CB 0.824 32.549 31.700 0.043 0.000 0.858 270 L N 2.517 123.746 121.223 0.010 0.000 2.322 270 L HA 0.441 4.779 4.340 -0.003 0.000 0.281 270 L C -0.345 176.469 176.870 -0.094 0.000 1.014 270 L CA -0.246 54.577 54.840 -0.028 0.000 0.815 270 L CB 1.858 43.900 42.059 -0.030 0.000 1.247 270 L HN 0.410 nan 8.230 nan 0.000 0.421 271 T N 4.949 119.416 114.554 -0.144 0.000 2.861 271 T HA 0.667 5.015 4.350 -0.003 0.000 0.287 271 T C -0.739 173.834 174.700 -0.212 0.000 1.003 271 T CA -0.453 61.453 62.100 -0.324 0.000 0.977 271 T CB 1.941 70.613 68.868 -0.326 0.000 0.996 271 T HN 0.272 nan 8.240 nan 0.000 0.448 272 L N 2.188 123.261 121.223 -0.249 0.000 2.388 272 L HA 0.688 5.027 4.340 -0.003 0.000 0.264 272 L C 0.115 176.959 176.870 -0.043 0.000 0.998 272 L CA -0.797 53.976 54.840 -0.112 0.000 0.817 272 L CB 2.193 44.202 42.059 -0.084 0.000 1.338 272 L HN 0.385 nan 8.230 nan 0.000 0.414 273 R N 0.013 120.554 120.500 0.068 0.000 2.892 273 R HA 0.354 4.692 4.340 -0.003 0.000 0.265 273 R C -1.579 174.885 176.300 0.274 0.000 1.025 273 R CA -0.912 55.305 56.100 0.196 0.000 0.982 273 R CB 1.849 32.242 30.300 0.155 0.000 1.185 273 R HN 0.589 nan 8.270 nan 0.000 0.484 274 W N 2.073 123.472 121.300 0.167 0.000 2.308 274 W HA 0.064 4.722 4.660 -0.003 0.000 0.324 274 W C -0.627 175.933 176.519 0.069 0.000 1.387 274 W CA -0.010 57.411 57.345 0.128 0.000 1.250 274 W CB 0.422 29.956 29.460 0.122 0.000 1.257 274 W HN 0.409 nan 8.180 nan 0.000 0.554 275 E N 8.095 128.085 120.200 -0.350 0.000 2.070 275 E HA 0.204 4.553 4.350 -0.003 0.000 0.261 275 E C -1.533 174.567 176.600 -0.832 0.000 0.926 275 E CA -1.618 54.493 56.400 -0.481 0.000 0.760 275 E CB 0.526 30.115 29.700 -0.185 0.000 1.133 275 E HN 0.282 nan 8.360 nan 0.000 0.420 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.392 63.100 -1.179 0.000 0.800 276 P CB 0.000 30.960 31.700 -1.234 0.000 0.726