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 1qew_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.887 3.960 -0.122 0.000 0.244 1 G C 0.000 174.787 174.900 -0.189 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 S N 0.473 116.018 115.700 -0.260 0.000 2.585 2 S HA 0.640 5.037 4.470 -0.122 0.000 0.273 2 S C -0.106 174.166 174.600 -0.546 0.000 1.339 2 S CA -0.098 57.958 58.200 -0.241 0.000 1.028 2 S CB 0.560 63.678 63.200 -0.138 0.000 0.906 2 S HN 0.388 nan 8.310 nan 0.000 0.528 3 H N 0.264 119.334 119.070 0.000 0.000 3.008 3 H HA 0.596 5.078 4.556 -0.123 0.000 0.354 3 H C -0.779 174.539 175.328 -0.016 0.000 1.252 3 H CA -0.603 55.422 56.048 -0.039 0.000 1.117 3 H CB 1.651 31.322 29.762 -0.152 0.000 1.857 3 H HN 0.721 nan 8.280 nan 0.000 0.547 4 S N 0.743 116.533 115.700 0.151 0.000 2.570 4 S HA 0.568 4.965 4.470 -0.122 0.000 0.270 4 S C -1.016 173.682 174.600 0.162 0.000 1.149 4 S CA -0.984 57.300 58.200 0.140 0.000 0.837 4 S CB 2.634 65.911 63.200 0.128 0.000 1.124 4 S HN 0.597 nan 8.310 nan 0.000 0.465 5 M N 1.908 121.627 119.600 0.199 0.000 2.259 5 M HA 0.634 5.041 4.480 -0.122 0.000 0.304 5 M C -1.506 174.941 176.300 0.245 0.000 1.019 5 M CA -0.310 55.137 55.300 0.245 0.000 0.922 5 M CB 1.503 34.277 32.600 0.290 0.000 1.600 5 M HN 0.893 nan 8.290 nan 0.000 0.433 6 R N 3.096 123.709 120.500 0.188 0.000 2.673 6 R HA 0.539 4.806 4.340 -0.122 0.000 0.281 6 R C -2.060 174.126 176.300 -0.191 0.000 0.991 6 R CA -0.631 55.480 56.100 0.018 0.000 0.896 6 R CB 2.306 32.584 30.300 -0.037 0.000 1.201 6 R HN 0.603 nan 8.270 nan 0.000 0.457 7 Y N 1.486 121.558 120.300 -0.380 0.000 2.393 7 Y HA 0.489 4.968 4.550 -0.118 0.000 0.341 7 Y C -0.710 174.566 175.900 -1.041 0.000 0.988 7 Y CA -0.605 57.140 58.100 -0.593 0.000 1.078 7 Y CB 1.417 39.455 38.460 -0.703 0.000 1.203 7 Y HN 0.387 nan 8.280 nan 0.000 0.453 8 F N 3.761 123.374 119.950 -0.562 0.000 2.493 8 F HA 0.575 5.035 4.527 -0.111 0.000 0.329 8 F C -1.205 174.209 175.800 -0.643 0.000 1.126 8 F CA -1.163 56.579 58.000 -0.430 0.000 0.937 8 F CB 1.011 39.912 39.000 -0.166 0.000 1.146 8 F HN 0.186 nan 8.300 nan 0.000 0.442 9 F N 0.762 120.810 119.950 0.163 0.000 2.507 9 F HA 0.680 5.136 4.527 -0.118 0.000 0.325 9 F C -0.078 175.781 175.800 0.099 0.000 1.116 9 F CA -0.886 57.166 58.000 0.087 0.000 0.930 9 F CB 2.335 41.499 39.000 0.274 0.000 1.146 9 F HN 0.223 nan 8.300 nan 0.000 0.447 10 T N 1.476 116.112 114.554 0.137 0.000 2.881 10 T HA 0.559 4.836 4.350 -0.122 0.000 0.290 10 T C -0.856 173.959 174.700 0.192 0.000 1.000 10 T CA -0.854 61.330 62.100 0.140 0.000 0.978 10 T CB 1.625 70.525 68.868 0.055 0.000 0.997 10 T HN 0.463 nan 8.240 nan 0.000 0.443 11 S N 2.059 117.932 115.700 0.289 0.000 2.647 11 S HA 0.624 5.021 4.470 -0.122 0.000 0.300 11 S C -0.630 174.099 174.600 0.215 0.000 1.129 11 S CA -0.665 57.744 58.200 0.348 0.000 1.029 11 S CB 1.260 64.760 63.200 0.500 0.000 1.007 11 S HN 0.524 nan 8.310 nan 0.000 0.484 12 V N 3.483 123.503 119.914 0.176 0.000 2.407 12 V HA 0.460 4.507 4.120 -0.122 0.000 0.291 12 V C 0.306 176.469 176.094 0.116 0.000 1.018 12 V CA -0.946 61.426 62.300 0.120 0.000 0.842 12 V CB 1.618 33.484 31.823 0.072 0.000 0.996 12 V HN 0.956 nan 8.190 nan 0.000 0.426 13 S N 5.053 120.824 115.700 0.118 0.000 2.572 13 S HA 0.480 4.877 4.470 -0.122 0.000 0.279 13 S C 0.068 174.707 174.600 0.065 0.000 1.341 13 S CA -0.566 57.698 58.200 0.106 0.000 1.043 13 S CB 0.552 63.834 63.200 0.137 0.000 0.887 13 S HN 0.738 nan 8.310 nan 0.000 0.516 14 R N 1.477 122.012 120.500 0.059 0.000 2.629 14 R HA 0.306 4.573 4.340 -0.122 0.000 0.277 14 R C -3.040 173.282 176.300 0.036 0.000 1.637 14 R CA -1.645 54.478 56.100 0.038 0.000 1.663 14 R CB 0.672 30.994 30.300 0.037 0.000 1.228 14 R HN 0.452 nan 8.270 nan 0.000 0.632 15 P HA -0.076 nan 4.420 nan 0.000 0.260 15 P C 0.888 178.203 177.300 0.025 0.000 1.172 15 P CA 1.288 64.409 63.100 0.036 0.000 0.760 15 P CB 0.650 32.373 31.700 0.037 0.000 0.773 16 G N 2.985 111.800 108.800 0.025 0.000 2.162 16 G HA2 -0.322 3.565 3.960 -0.122 0.000 0.260 16 G HA3 -0.322 3.565 3.960 -0.122 0.000 0.260 16 G C 0.692 175.603 174.900 0.018 0.000 0.976 16 G CA 0.267 45.378 45.100 0.020 0.000 0.655 16 G HN 0.646 nan 8.290 nan 0.000 0.533 17 R N -0.312 120.201 120.500 0.022 0.000 2.637 17 R HA 0.498 4.765 4.340 -0.122 0.000 0.446 17 R C 1.085 177.401 176.300 0.027 0.000 1.024 17 R CA 0.796 56.909 56.100 0.021 0.000 1.080 17 R CB -0.272 30.039 30.300 0.018 0.000 1.421 17 R HN 1.726 nan 8.270 nan 0.000 0.593 18 G N 0.765 109.582 108.800 0.029 0.000 2.698 18 G HA2 -0.218 3.669 3.960 -0.122 0.000 0.225 18 G HA3 -0.218 3.669 3.960 -0.122 0.000 0.225 18 G C -0.878 174.048 174.900 0.044 0.000 1.345 18 G CA -0.722 44.398 45.100 0.033 0.000 0.871 18 G HN 0.236 nan 8.290 nan 0.000 0.540 19 E N 0.798 121.027 120.200 0.049 0.000 2.425 19 E HA 0.287 4.564 4.350 -0.122 0.000 0.258 19 E C -1.976 174.674 176.600 0.083 0.000 1.151 19 E CA -0.807 55.630 56.400 0.062 0.000 0.958 19 E CB -0.142 29.595 29.700 0.062 0.000 0.968 19 E HN 0.287 nan 8.360 nan 0.000 0.451 20 P HA 0.059 nan 4.420 nan 0.000 0.269 20 P C -0.242 177.160 177.300 0.169 0.000 1.209 20 P CA -0.110 63.071 63.100 0.135 0.000 0.776 20 P CB 0.445 32.242 31.700 0.162 0.000 0.876 21 R N 2.891 123.485 120.500 0.157 0.000 2.347 21 R HA 0.347 4.614 4.340 -0.122 0.000 0.304 21 R C -1.435 175.024 176.300 0.265 0.000 1.072 21 R CA 0.107 56.306 56.100 0.165 0.000 0.980 21 R CB -0.720 29.638 30.300 0.097 0.000 0.986 21 R HN 0.360 nan 8.270 nan 0.000 0.448 22 F N 6.228 126.264 119.950 0.142 0.000 2.477 22 F HA 0.552 5.004 4.527 -0.126 0.000 0.335 22 F C -1.181 174.755 175.800 0.226 0.000 1.130 22 F CA -1.029 57.092 58.000 0.202 0.000 0.948 22 F CB 0.939 40.078 39.000 0.232 0.000 1.154 22 F HN 0.436 nan 8.300 nan 0.000 0.439 23 I N 5.688 125.981 120.570 -0.462 0.000 2.498 23 I HA 0.713 4.810 4.170 -0.122 0.000 0.290 23 I C -0.816 175.004 176.117 -0.495 0.000 1.032 23 I CA -0.875 60.220 61.300 -0.341 0.000 1.073 23 I CB 1.902 39.819 38.000 -0.138 0.000 1.251 23 I HN 0.747 nan 8.210 nan 0.000 0.426 24 A N 6.077 128.728 122.820 -0.282 0.000 2.393 24 A HA 0.901 5.148 4.320 -0.122 0.000 0.306 24 A C -0.973 176.567 177.584 -0.073 0.000 1.050 24 A CA -0.592 51.343 52.037 -0.170 0.000 0.724 24 A CB 1.887 20.949 19.000 0.104 0.000 1.248 24 A HN 0.610 nan 8.150 nan 0.000 0.424 25 V N -0.502 119.351 119.914 -0.101 0.000 2.841 25 V HA 0.964 5.011 4.120 -0.122 0.000 0.310 25 V C 0.016 176.068 176.094 -0.070 0.000 1.090 25 V CA -0.077 62.171 62.300 -0.087 0.000 0.930 25 V CB 1.427 33.219 31.823 -0.052 0.000 1.014 25 V HN 1.548 nan 8.190 nan 0.000 0.425 26 G N 2.433 111.015 108.800 -0.363 0.000 2.415 26 G HA2 0.717 4.604 3.960 -0.122 0.000 0.327 26 G HA3 0.717 4.604 3.960 -0.122 0.000 0.327 26 G C -1.834 172.831 174.900 -0.391 0.000 1.182 26 G CA -0.651 44.036 45.100 -0.688 0.000 0.924 26 G HN 0.704 nan 8.290 nan 0.000 0.470 27 Y N 0.165 120.558 120.300 0.155 0.000 2.545 27 Y HA 0.559 5.034 4.550 -0.125 0.000 0.348 27 Y C -0.215 175.941 175.900 0.425 0.000 1.002 27 Y CA -0.838 57.510 58.100 0.415 0.000 1.039 27 Y CB 2.980 41.616 38.460 0.294 0.000 1.271 27 Y HN 0.367 nan 8.280 nan 0.000 0.467 28 V N 3.755 123.981 119.914 0.521 0.000 2.376 28 V HA 0.311 4.358 4.120 -0.122 0.000 0.287 28 V C -0.459 175.836 176.094 0.335 0.000 1.015 28 V CA -0.739 61.724 62.300 0.271 0.000 0.834 28 V CB 0.811 32.663 31.823 0.050 0.000 1.001 28 V HN 0.985 nan 8.190 nan 0.000 0.428 29 D N 3.197 123.757 120.400 0.267 0.000 3.685 29 D HA -0.225 4.342 4.640 -0.122 0.000 0.152 29 D C 0.518 176.968 176.300 0.250 0.000 0.966 29 D CA 1.669 55.800 54.000 0.217 0.000 1.085 29 D CB -0.295 40.665 40.800 0.266 0.000 0.521 29 D HN 0.675 nan 8.370 nan 0.000 0.543 30 D N 0.699 121.268 120.400 0.281 0.000 2.427 30 D HA 0.144 4.711 4.640 -0.122 0.000 0.224 30 D C -0.333 176.393 176.300 0.710 0.000 1.157 30 D CA 0.389 54.606 54.000 0.362 0.000 0.828 30 D CB 0.200 41.073 40.800 0.122 0.000 0.974 30 D HN 0.048 nan 8.370 nan 0.000 0.498 31 T N 1.002 115.974 114.554 0.698 0.000 2.788 31 T HA 0.156 4.433 4.350 -0.122 0.000 0.296 31 T C 0.066 175.004 174.700 0.397 0.000 1.009 31 T CA -0.527 61.900 62.100 0.545 0.000 0.949 31 T CB 2.342 71.495 68.868 0.475 0.000 0.946 31 T HN -0.010 nan 8.240 nan 0.000 0.453 32 Q N 2.721 122.532 119.800 0.018 0.000 2.332 32 Q HA 0.253 4.520 4.340 -0.122 0.000 0.263 32 Q C -0.125 175.808 176.000 -0.112 0.000 0.979 32 Q CA -0.148 55.351 55.803 -0.508 0.000 0.885 32 Q CB 0.316 28.626 28.738 -0.713 0.000 1.218 32 Q HN 0.813 nan 8.270 nan 0.000 0.405 33 F N 2.671 122.431 119.950 -0.317 0.000 2.789 33 F HA 0.320 4.771 4.527 -0.127 0.000 0.320 33 F C -0.458 175.207 175.800 -0.227 0.000 1.079 33 F CA -0.343 57.433 58.000 -0.374 0.000 1.205 33 F CB 0.237 38.911 39.000 -0.544 0.000 1.046 33 F HN 0.201 nan 8.300 nan 0.000 0.586 34 V N 0.296 119.793 119.914 -0.696 0.000 3.188 34 V HA 0.935 4.982 4.120 -0.122 0.000 0.305 34 V C -1.159 174.781 176.094 -0.256 0.000 1.232 34 V CA -1.170 60.911 62.300 -0.364 0.000 1.043 34 V CB 2.021 33.660 31.823 -0.308 0.000 1.068 34 V HN 0.596 nan 8.190 nan 0.000 0.439 35 R N 1.345 121.801 120.500 -0.073 0.000 2.663 35 R HA 0.846 5.113 4.340 -0.122 0.000 0.267 35 R C -2.011 174.355 176.300 0.111 0.000 1.038 35 R CA -0.566 55.518 56.100 -0.027 0.000 0.886 35 R CB 1.389 31.633 30.300 -0.094 0.000 1.249 35 R HN 1.179 nan 8.270 nan 0.000 0.463 36 F N 1.328 121.262 119.950 -0.027 0.000 2.588 36 F HA 0.497 4.955 4.527 -0.115 0.000 0.314 36 F C -1.709 174.096 175.800 0.008 0.000 1.134 36 F CA -0.614 57.402 58.000 0.027 0.000 0.961 36 F CB 2.392 41.462 39.000 0.116 0.000 1.239 36 F HN 0.720 nan 8.300 nan 0.000 0.448 37 D N 3.100 123.113 120.400 -0.645 0.000 2.505 37 D HA 0.175 4.742 4.640 -0.122 0.000 0.250 37 D C 0.732 176.710 176.300 -0.538 0.000 1.164 37 D CA 0.110 53.887 54.000 -0.371 0.000 0.870 37 D CB 2.051 42.709 40.800 -0.237 0.000 1.160 37 D HN 0.587 nan 8.370 nan 0.000 0.549 38 S N 2.666 118.291 115.700 -0.126 0.000 2.420 38 S HA -0.218 4.179 4.470 -0.122 0.000 0.237 38 S C 0.980 175.556 174.600 -0.040 0.000 1.023 38 S CA 1.078 59.315 58.200 0.061 0.000 0.991 38 S CB 0.036 63.446 63.200 0.351 0.000 0.792 38 S HN 0.381 nan 8.310 nan 0.000 0.488 39 D N 1.758 122.120 120.400 -0.064 0.000 2.349 39 D HA 0.474 5.041 4.640 -0.122 0.000 0.215 39 D C 0.799 177.044 176.300 -0.092 0.000 1.016 39 D CA 0.614 54.583 54.000 -0.051 0.000 0.870 39 D CB 0.174 40.959 40.800 -0.026 0.000 0.917 39 D HN 0.631 nan 8.370 nan 0.000 0.524 40 A N 0.133 122.854 122.820 -0.165 0.000 2.272 40 A HA 0.622 4.869 4.320 -0.122 0.000 0.275 40 A C 1.460 178.965 177.584 -0.131 0.000 1.096 40 A CA 0.194 52.136 52.037 -0.157 0.000 0.822 40 A CB 0.667 19.540 19.000 -0.213 0.000 1.088 40 A HN 0.122 nan 8.150 nan 0.000 0.495 41 A N 0.154 122.914 122.820 -0.099 0.000 1.970 41 A HA 0.036 4.283 4.320 -0.122 0.000 0.216 41 A C 2.395 179.940 177.584 -0.065 0.000 1.170 41 A CA 1.947 53.942 52.037 -0.069 0.000 0.645 41 A CB -1.113 17.855 19.000 -0.054 0.000 0.816 41 A HN 1.624 nan 8.150 nan 0.000 0.447 42 S N -1.369 114.280 115.700 -0.086 0.000 2.359 42 S HA -0.236 4.161 4.470 -0.122 0.000 0.224 42 S C 0.942 175.530 174.600 -0.021 0.000 1.035 42 S CA 1.457 59.620 58.200 -0.062 0.000 1.018 42 S CB -0.389 62.763 63.200 -0.081 0.000 0.876 42 S HN 0.547 nan 8.310 nan 0.000 0.448 43 Q N 0.413 120.178 119.800 -0.058 0.000 2.487 43 Q HA -0.118 4.149 4.340 -0.122 0.000 0.279 43 Q C -0.503 175.686 176.000 0.314 0.000 1.228 43 Q CA 1.024 56.880 55.803 0.089 0.000 0.873 43 Q CB -1.664 27.140 28.738 0.111 0.000 1.260 43 Q HN 0.793 nan 8.270 nan 0.000 0.471 44 R N -0.745 119.918 120.500 0.271 0.000 2.739 44 R HA 0.534 4.801 4.340 -0.122 0.000 0.271 44 R C -0.244 176.291 176.300 0.392 0.000 1.010 44 R CA -1.234 55.058 56.100 0.320 0.000 0.897 44 R CB 0.925 31.306 30.300 0.134 0.000 1.236 44 R HN 0.092 nan 8.270 nan 0.000 0.466 45 M N 2.039 121.870 119.600 0.386 0.000 2.246 45 M HA 0.092 4.499 4.480 -0.122 0.000 0.350 45 M C -0.695 175.743 176.300 0.230 0.000 1.406 45 M CA 1.025 56.552 55.300 0.379 0.000 1.089 45 M CB 0.323 33.141 32.600 0.363 0.000 1.782 45 M HN 0.374 nan 8.290 nan 0.000 0.457 46 E N 6.818 127.079 120.200 0.102 0.000 2.202 46 E HA 0.523 4.800 4.350 -0.122 0.000 0.272 46 E C -2.466 174.076 176.600 -0.098 0.000 0.951 46 E CA -2.034 54.294 56.400 -0.120 0.000 0.813 46 E CB 1.095 30.721 29.700 -0.124 0.000 1.151 46 E HN 0.489 nan 8.360 nan 0.000 0.398 47 P HA 0.192 nan 4.420 nan 0.000 0.277 47 P C -0.289 176.930 177.300 -0.135 0.000 1.240 47 P CA -0.363 62.684 63.100 -0.089 0.000 0.798 47 P CB 1.179 32.767 31.700 -0.186 0.000 0.979 48 R N 0.144 120.554 120.500 -0.150 0.000 2.538 48 R HA 0.461 4.728 4.340 -0.122 0.000 0.372 48 R C -0.178 175.996 176.300 -0.209 0.000 0.950 48 R CA -0.182 55.813 56.100 -0.174 0.000 1.168 48 R CB 0.832 31.022 30.300 -0.182 0.000 1.542 48 R HN 0.592 nan 8.270 nan 0.000 0.536 49 A N 0.799 123.424 122.820 -0.326 0.000 2.449 49 A HA 0.627 4.873 4.320 -0.122 0.000 0.302 49 A C -2.269 174.996 177.584 -0.530 0.000 1.048 49 A CA -1.288 50.446 52.037 -0.506 0.000 0.708 49 A CB 1.968 20.389 19.000 -0.965 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.178 nan 4.420 nan 0.000 0.214 50 P C 1.474 178.715 177.300 -0.097 0.000 1.163 50 P CA 2.017 65.034 63.100 -0.139 0.000 0.889 50 P CB -0.122 31.577 31.700 -0.002 0.000 0.790 51 W N -0.813 120.501 121.300 0.024 0.000 2.468 51 W HA -0.036 4.549 4.660 -0.126 0.000 0.262 51 W C 1.362 177.898 176.519 0.028 0.000 1.241 51 W CA 0.139 57.495 57.345 0.018 0.000 1.232 51 W CB -1.507 27.946 29.460 -0.012 0.000 1.124 51 W HN -0.049 nan 8.180 nan 0.000 0.597 52 I N 1.797 122.183 120.570 -0.306 0.000 3.226 52 I HA -0.074 4.023 4.170 -0.122 0.000 0.277 52 I C 2.090 178.311 176.117 0.173 0.000 1.243 52 I CA 0.966 62.193 61.300 -0.122 0.000 1.459 52 I CB -0.364 37.477 38.000 -0.265 0.000 1.093 52 I HN -0.105 nan 8.210 nan 0.000 0.453 53 E N -0.164 120.120 120.200 0.140 0.000 2.409 53 E HA -0.214 4.063 4.350 -0.122 0.000 0.198 53 E C 1.785 178.528 176.600 0.239 0.000 1.024 53 E CA 0.485 57.020 56.400 0.224 0.000 0.861 53 E CB -0.083 29.656 29.700 0.064 0.000 0.788 53 E HN 0.651 nan 8.360 nan 0.000 0.521 54 Q N 0.779 120.687 119.800 0.180 0.000 2.119 54 Q HA -0.085 4.182 4.340 -0.122 0.000 0.201 54 Q C 0.334 176.424 176.000 0.150 0.000 0.972 54 Q CA 0.567 56.461 55.803 0.151 0.000 0.847 54 Q CB 0.099 28.920 28.738 0.138 0.000 0.903 54 Q HN 0.183 nan 8.270 nan 0.000 0.433 55 E N 1.067 121.318 120.200 0.086 0.000 2.502 55 E HA 0.019 4.296 4.350 -0.122 0.000 0.261 55 E C 0.248 176.965 176.600 0.195 0.000 0.974 55 E CA 0.394 56.750 56.400 -0.072 0.000 0.936 55 E CB 0.244 29.430 29.700 -0.856 0.000 0.926 55 E HN 0.238 nan 8.360 nan 0.000 0.459 56 G N 3.065 111.974 108.800 0.182 0.000 2.588 56 G HA2 0.185 4.072 3.960 -0.122 0.000 0.278 56 G HA3 0.185 4.072 3.960 -0.122 0.000 0.278 56 G C -1.550 173.573 174.900 0.372 0.000 1.307 56 G CA -0.963 44.296 45.100 0.265 0.000 1.016 56 G HN 0.297 nan 8.290 nan 0.000 0.503 57 P HA -0.105 nan 4.420 nan 0.000 0.216 57 P C 1.589 179.047 177.300 0.264 0.000 1.150 57 P CA 1.281 64.574 63.100 0.322 0.000 0.843 57 P CB 0.242 32.063 31.700 0.202 0.000 0.787 58 E N -1.483 118.836 120.200 0.199 0.000 2.058 58 E HA -0.247 4.030 4.350 -0.122 0.000 0.194 58 E C 1.977 178.650 176.600 0.122 0.000 0.997 58 E CA 1.071 57.558 56.400 0.145 0.000 0.801 58 E CB -0.520 29.262 29.700 0.136 0.000 0.746 58 E HN 0.208 nan 8.360 nan 0.000 0.450 59 Y N -0.178 120.116 120.300 -0.009 0.000 2.070 59 Y HA -0.279 4.199 4.550 -0.120 0.000 0.280 59 Y C 1.857 177.625 175.900 -0.219 0.000 1.148 59 Y CA 2.369 60.361 58.100 -0.180 0.000 1.125 59 Y CB -0.731 37.524 38.460 -0.342 0.000 0.975 59 Y HN 0.128 nan 8.280 nan 0.000 0.492 60 W N 0.861 122.291 121.300 0.216 0.000 2.363 60 W HA -0.194 4.396 4.660 -0.117 0.000 0.296 60 W C 2.181 178.692 176.519 -0.013 0.000 1.212 60 W CA 1.012 58.413 57.345 0.094 0.000 1.260 60 W CB -0.338 29.221 29.460 0.165 0.000 1.131 60 W HN 0.104 nan 8.180 nan 0.000 0.530 61 D N -0.521 119.999 120.400 0.199 0.000 2.144 61 D HA -0.104 4.463 4.640 -0.122 0.000 0.200 61 D C 2.359 178.654 176.300 -0.007 0.000 0.978 61 D CA 1.723 55.781 54.000 0.097 0.000 0.833 61 D CB -1.040 39.810 40.800 0.085 0.000 0.961 61 D HN 0.239 nan 8.370 nan 0.000 0.470 62 G N 1.249 110.004 108.800 -0.075 0.000 2.433 62 G HA2 -0.231 3.656 3.960 -0.122 0.000 0.216 62 G HA3 -0.231 3.656 3.960 -0.122 0.000 0.216 62 G C 1.538 176.296 174.900 -0.237 0.000 1.186 62 G CA 0.460 45.465 45.100 -0.158 0.000 0.779 62 G HN 0.120 nan 8.290 nan 0.000 0.543 63 E N 0.511 120.497 120.200 -0.357 0.000 2.110 63 E HA -0.093 4.184 4.350 -0.122 0.000 0.193 63 E C 2.757 179.236 176.600 -0.201 0.000 0.988 63 E CA 1.336 57.524 56.400 -0.354 0.000 0.804 63 E CB -0.883 28.534 29.700 -0.471 0.000 0.745 63 E HN 0.332 nan 8.360 nan 0.000 0.458 64 T N 1.218 115.724 114.554 -0.080 0.000 2.708 64 T HA -0.175 4.101 4.350 -0.122 0.000 0.266 64 T C 1.938 176.542 174.700 -0.160 0.000 1.037 64 T CA 1.540 63.606 62.100 -0.056 0.000 1.146 64 T CB -0.144 68.761 68.868 0.062 0.000 0.865 64 T HN 0.177 nan 8.240 nan 0.000 0.435 65 R N 1.118 121.542 120.500 -0.126 0.000 2.083 65 R HA -0.118 4.149 4.340 -0.122 0.000 0.237 65 R C 2.259 178.443 176.300 -0.194 0.000 1.137 65 R CA 1.600 57.619 56.100 -0.135 0.000 0.951 65 R CB -0.088 30.154 30.300 -0.097 0.000 0.851 65 R HN 0.331 nan 8.270 nan 0.000 0.434 66 K N -0.190 120.070 120.400 -0.233 0.000 2.062 66 K HA -0.071 4.176 4.320 -0.122 0.000 0.205 66 K C 2.026 178.361 176.600 -0.442 0.000 1.051 66 K CA 1.169 57.285 56.287 -0.285 0.000 0.941 66 K CB -0.195 32.118 32.500 -0.312 0.000 0.719 66 K HN 0.057 nan 8.250 nan 0.000 0.440 67 V N 1.996 121.625 119.914 -0.475 0.000 2.407 67 V HA -0.254 3.793 4.120 -0.122 0.000 0.248 67 V C 1.808 177.565 176.094 -0.562 0.000 1.055 67 V CA 1.786 63.782 62.300 -0.507 0.000 1.049 67 V CB -0.181 31.394 31.823 -0.412 0.000 0.662 67 V HN 0.259 nan 8.190 nan 0.000 0.455 68 K N -0.085 119.975 120.400 -0.567 0.000 2.097 68 K HA -0.059 4.188 4.320 -0.122 0.000 0.205 68 K C 2.225 178.600 176.600 -0.376 0.000 1.050 68 K CA 1.354 57.343 56.287 -0.498 0.000 0.938 68 K CB -0.380 31.935 32.500 -0.307 0.000 0.718 68 K HN 0.551 nan 8.250 nan 0.000 0.442 69 A N 0.948 123.603 122.820 -0.275 0.000 1.930 69 A HA -0.170 4.076 4.320 -0.122 0.000 0.217 69 A C 1.724 179.185 177.584 -0.206 0.000 1.175 69 A CA 1.208 53.131 52.037 -0.189 0.000 0.627 69 A CB -0.708 18.223 19.000 -0.115 0.000 0.815 69 A HN 0.345 nan 8.150 nan 0.000 0.443 70 H N -1.297 117.494 119.070 -0.466 0.000 2.387 70 H HA -0.103 4.379 4.556 -0.123 0.000 0.299 70 H C 2.670 177.458 175.328 -0.901 0.000 1.090 70 H CA 1.175 56.858 56.048 -0.609 0.000 1.332 70 H CB 0.130 29.516 29.762 -0.626 0.000 1.386 70 H HN 0.595 nan 8.280 nan 0.000 0.516 71 S N 0.247 115.305 115.700 -1.070 0.000 2.353 71 S HA -0.186 4.211 4.470 -0.122 0.000 0.222 71 S C 2.129 176.400 174.600 -0.548 0.000 1.035 71 S CA 1.217 58.579 58.200 -1.397 0.000 1.025 71 S CB 0.011 62.533 63.200 -1.130 0.000 0.902 71 S HN 0.362 nan 8.310 nan 0.000 0.440 72 Q N 0.513 120.102 119.800 -0.351 0.000 2.096 72 Q HA -0.080 4.186 4.340 -0.122 0.000 0.204 72 Q C 2.416 178.354 176.000 -0.104 0.000 0.982 72 Q CA 1.934 57.633 55.803 -0.172 0.000 0.850 72 Q CB -1.532 27.124 28.738 -0.136 0.000 0.901 72 Q HN 0.593 nan 8.270 nan 0.000 0.422 73 T N 0.496 114.979 114.554 -0.119 0.000 2.684 73 T HA -0.154 4.123 4.350 -0.122 0.000 0.267 73 T C 1.647 176.434 174.700 0.144 0.000 1.036 73 T CA 1.468 63.564 62.100 -0.006 0.000 1.148 73 T CB -0.357 68.495 68.868 -0.027 0.000 0.863 73 T HN 0.507 nan 8.240 nan 0.000 0.436 74 H N 0.356 119.402 119.070 -0.041 0.000 2.457 74 H HA 0.096 4.576 4.556 -0.128 0.000 0.294 74 H C 2.695 178.052 175.328 0.048 0.000 1.064 74 H CA 0.498 56.583 56.048 0.061 0.000 1.330 74 H CB 0.172 30.014 29.762 0.134 0.000 1.395 74 H HN 0.227 nan 8.280 nan 0.000 0.541 75 R N 0.345 120.917 120.500 0.120 0.000 2.073 75 R HA -0.104 4.163 4.340 -0.122 0.000 0.234 75 R C 2.421 178.747 176.300 0.043 0.000 1.134 75 R CA 1.244 57.389 56.100 0.075 0.000 0.952 75 R CB -0.257 30.059 30.300 0.026 0.000 0.850 75 R HN 0.102 nan 8.270 nan 0.000 0.433 76 V N 1.658 121.584 119.914 0.020 0.000 2.295 76 V HA -0.248 3.799 4.120 -0.122 0.000 0.246 76 V C 1.660 177.727 176.094 -0.044 0.000 1.049 76 V CA 1.907 64.199 62.300 -0.015 0.000 1.024 76 V CB -0.498 31.313 31.823 -0.019 0.000 0.648 76 V HN 0.266 nan 8.190 nan 0.000 0.447 77 D N 0.291 120.683 120.400 -0.013 0.000 2.106 77 D HA -0.188 4.379 4.640 -0.122 0.000 0.191 77 D C 2.170 178.382 176.300 -0.146 0.000 0.997 77 D CA 1.407 55.359 54.000 -0.080 0.000 0.834 77 D CB -0.419 40.401 40.800 0.032 0.000 0.956 77 D HN 0.335 nan 8.370 nan 0.000 0.448 78 L N 0.530 121.731 121.223 -0.037 0.000 2.021 78 L HA -0.195 4.072 4.340 -0.122 0.000 0.215 78 L C 2.608 179.430 176.870 -0.079 0.000 1.074 78 L CA 1.740 56.575 54.840 -0.008 0.000 0.760 78 L CB -0.805 41.313 42.059 0.099 0.000 0.889 78 L HN 0.125 nan 8.230 nan 0.000 0.433 79 G N -1.402 107.353 108.800 -0.074 0.000 2.402 79 G HA2 -0.208 3.679 3.960 -0.122 0.000 0.216 79 G HA3 -0.208 3.679 3.960 -0.122 0.000 0.216 79 G C 1.553 176.340 174.900 -0.189 0.000 1.162 79 G CA 1.134 46.180 45.100 -0.091 0.000 0.777 79 G HN 0.306 nan 8.290 nan 0.000 0.539 80 T N 1.516 115.903 114.554 -0.277 0.000 2.708 80 T HA -0.062 4.215 4.350 -0.122 0.000 0.266 80 T C 2.419 176.679 174.700 -0.734 0.000 1.037 80 T CA 0.957 62.765 62.100 -0.488 0.000 1.146 80 T CB -0.232 68.304 68.868 -0.553 0.000 0.865 80 T HN 0.142 nan 8.240 nan 0.000 0.435 81 L N 0.290 121.118 121.223 -0.658 0.000 2.083 81 L HA -0.086 4.181 4.340 -0.122 0.000 0.209 81 L C 2.936 179.633 176.870 -0.289 0.000 1.083 81 L CA 1.312 55.754 54.840 -0.664 0.000 0.752 81 L CB -0.454 40.975 42.059 -1.051 0.000 0.899 81 L HN 0.160 nan 8.230 nan 0.000 0.433 82 R N -0.244 120.130 120.500 -0.211 0.000 2.091 82 R HA -0.136 4.131 4.340 -0.122 0.000 0.238 82 R C 2.345 178.634 176.300 -0.019 0.000 1.136 82 R CA 1.354 57.412 56.100 -0.071 0.000 0.959 82 R CB -0.710 29.551 30.300 -0.065 0.000 0.856 82 R HN 0.461 nan 8.270 nan 0.000 0.437 83 G N 0.225 108.972 108.800 -0.088 0.000 2.421 83 G HA2 -0.257 3.630 3.960 -0.122 0.000 0.216 83 G HA3 -0.257 3.630 3.960 -0.122 0.000 0.216 83 G C 1.001 175.933 174.900 0.052 0.000 1.171 83 G CA 0.488 45.572 45.100 -0.028 0.000 0.775 83 G HN 0.215 nan 8.290 nan 0.000 0.543 84 Y N 0.011 120.204 120.300 -0.177 0.000 2.151 84 Y HA -0.085 4.390 4.550 -0.126 0.000 0.284 84 Y C 2.177 177.841 175.900 -0.393 0.000 1.166 84 Y CA 0.280 58.187 58.100 -0.322 0.000 1.163 84 Y CB -0.839 37.333 38.460 -0.479 0.000 0.974 84 Y HN 0.319 nan 8.280 nan 0.000 0.511 85 Y N -0.217 120.153 120.300 0.116 0.000 2.461 85 Y HA 0.129 4.605 4.550 -0.124 0.000 0.277 85 Y C 0.433 176.371 175.900 0.063 0.000 1.182 85 Y CA -0.455 57.701 58.100 0.093 0.000 1.276 85 Y CB -0.972 37.562 38.460 0.123 0.000 1.087 85 Y HN 0.164 nan 8.280 nan 0.000 0.519 86 N N 1.371 120.148 118.700 0.129 0.000 2.714 86 N HA -0.238 4.429 4.740 -0.122 0.000 0.253 86 N C -0.768 174.806 175.510 0.107 0.000 1.024 86 N CA 0.180 53.285 53.050 0.092 0.000 0.726 86 N CB -0.808 37.724 38.487 0.074 0.000 0.908 86 N HN 0.508 nan 8.380 nan 0.000 0.542 87 Q N 0.083 119.947 119.800 0.107 0.000 2.248 87 Q HA 0.532 4.799 4.340 -0.122 0.000 0.263 87 Q C 0.241 176.291 176.000 0.084 0.000 1.007 87 Q CA -0.860 55.005 55.803 0.103 0.000 0.877 87 Q CB 1.514 30.305 28.738 0.089 0.000 1.315 87 Q HN 0.377 nan 8.270 nan 0.000 0.454 88 S N 0.207 115.968 115.700 0.101 0.000 2.645 88 S HA 0.155 4.552 4.470 -0.122 0.000 0.266 88 S C 0.459 175.123 174.600 0.107 0.000 1.258 88 S CA -0.639 57.612 58.200 0.086 0.000 0.990 88 S CB 0.736 63.981 63.200 0.075 0.000 0.967 88 S HN 0.570 nan 8.310 nan 0.000 0.556 89 E N 0.088 120.337 120.200 0.082 0.000 2.476 89 E HA 0.164 4.441 4.350 -0.122 0.000 0.191 89 E C 1.683 178.335 176.600 0.087 0.000 1.064 89 E CA 0.448 56.900 56.400 0.087 0.000 0.866 89 E CB -0.216 29.518 29.700 0.057 0.000 0.952 89 E HN 0.722 nan 8.360 nan 0.000 0.492 90 A N 1.235 124.103 122.820 0.081 0.000 1.898 90 A HA 0.130 4.377 4.320 -0.122 0.000 0.214 90 A C 1.553 179.158 177.584 0.036 0.000 1.183 90 A CA 1.130 53.199 52.037 0.053 0.000 0.622 90 A CB -0.362 18.662 19.000 0.040 0.000 0.824 90 A HN 0.225 nan 8.150 nan 0.000 0.444 91 G N -0.961 107.865 108.800 0.043 0.000 2.528 91 G HA2 0.423 4.310 3.960 -0.122 0.000 0.289 91 G HA3 0.423 4.310 3.960 -0.122 0.000 0.289 91 G C -0.108 174.693 174.900 -0.166 0.000 1.192 91 G CA 0.375 45.425 45.100 -0.083 0.000 0.921 91 G HN 0.303 nan 8.290 nan 0.000 0.512 92 S N -0.536 114.999 115.700 -0.276 0.000 2.554 92 S HA 0.513 4.910 4.470 -0.122 0.000 0.278 92 S C -0.555 173.744 174.600 -0.503 0.000 1.242 92 S CA -0.693 57.372 58.200 -0.224 0.000 1.051 92 S CB 0.239 63.362 63.200 -0.128 0.000 0.986 92 S HN 0.549 nan 8.310 nan 0.000 0.502 93 H N 1.686 120.750 119.070 -0.010 0.000 2.821 93 H HA 0.434 4.917 4.556 -0.122 0.000 0.373 93 H C -0.726 174.591 175.328 -0.018 0.000 1.165 93 H CA -0.553 55.456 56.048 -0.065 0.000 1.154 93 H CB 1.950 31.718 29.762 0.009 0.000 1.765 93 H HN 0.531 nan 8.280 nan 0.000 0.549 94 T N 1.819 116.390 114.554 0.029 0.000 2.829 94 T HA 0.375 4.652 4.350 -0.122 0.000 0.280 94 T C -0.191 174.581 174.700 0.121 0.000 0.999 94 T CA -0.620 61.516 62.100 0.060 0.000 0.983 94 T CB 1.843 70.710 68.868 -0.001 0.000 0.968 94 T HN 0.149 nan 8.240 nan 0.000 0.446 95 V N 3.381 123.373 119.914 0.130 0.000 2.495 95 V HA 0.487 4.534 4.120 -0.122 0.000 0.298 95 V C -0.587 175.468 176.094 -0.065 0.000 1.031 95 V CA -0.608 61.711 62.300 0.032 0.000 0.871 95 V CB 1.852 33.662 31.823 -0.021 0.000 0.988 95 V HN 0.838 nan 8.190 nan 0.000 0.432 96 Q N 3.643 123.330 119.800 -0.189 0.000 2.372 96 Q HA 0.695 4.962 4.340 -0.122 0.000 0.273 96 Q C -0.903 174.965 176.000 -0.220 0.000 1.078 96 Q CA -0.762 54.995 55.803 -0.076 0.000 0.806 96 Q CB 3.285 32.038 28.738 0.024 0.000 1.332 96 Q HN 0.633 nan 8.270 nan 0.000 0.435 97 R N 2.107 122.645 120.500 0.063 0.000 2.621 97 R HA 0.630 4.897 4.340 -0.122 0.000 0.284 97 R C -1.684 174.770 176.300 0.257 0.000 0.998 97 R CA -0.551 55.634 56.100 0.142 0.000 0.895 97 R CB 1.569 32.074 30.300 0.342 0.000 1.195 97 R HN 0.548 nan 8.270 nan 0.000 0.450 98 M N 5.285 124.958 119.600 0.121 0.000 2.271 98 M HA 0.330 4.737 4.480 -0.122 0.000 0.285 98 M C -2.155 174.193 176.300 0.080 0.000 1.059 98 M CA -0.630 54.618 55.300 -0.087 0.000 0.940 98 M CB 1.772 34.264 32.600 -0.181 0.000 1.636 98 M HN 0.715 nan 8.290 nan 0.000 0.460 99 Y N 1.805 122.156 120.300 0.084 0.000 2.609 99 Y HA 0.933 5.447 4.550 -0.059 0.000 0.336 99 Y C -0.591 175.504 175.900 0.325 0.000 1.129 99 Y CA -0.526 57.744 58.100 0.284 0.000 1.040 99 Y CB 1.098 39.842 38.460 0.473 0.000 1.310 99 Y HN 0.929 nan 8.280 nan 0.000 0.460 100 G N -0.512 108.726 108.800 0.730 0.000 2.321 100 G HA2 0.513 4.400 3.960 -0.122 0.000 0.296 100 G HA3 0.513 4.400 3.960 -0.122 0.000 0.296 100 G C -1.614 173.629 174.900 0.573 0.000 1.287 100 G CA -0.380 45.087 45.100 0.612 0.000 0.846 100 G HN 1.667 nan 8.290 nan 0.000 0.508 101 c N -0.954 117.909 118.600 0.438 0.000 3.090 101 c HA 0.928 5.425 4.570 -0.122 0.000 0.305 101 c C -1.457 172.790 174.090 0.262 0.000 1.292 101 c CA -1.156 55.391 56.329 0.364 0.000 1.482 101 c CB 1.803 44.510 42.510 0.328 0.000 1.897 101 c HN 0.744 nan 8.230 nan 0.000 0.469 102 D N 0.955 121.439 120.400 0.138 0.000 2.481 102 D HA 0.679 5.246 4.640 -0.122 0.000 0.244 102 D C -0.372 175.901 176.300 -0.045 0.000 1.057 102 D CA -0.056 53.984 54.000 0.067 0.000 0.848 102 D CB 2.221 43.060 40.800 0.065 0.000 1.388 102 D HN 0.938 nan 8.370 nan 0.000 0.475 103 V N -1.632 118.293 119.914 0.018 0.000 3.001 103 V HA 0.952 4.999 4.120 -0.122 0.000 0.314 103 V C 0.586 176.723 176.094 0.073 0.000 1.099 103 V CA -0.788 61.537 62.300 0.042 0.000 0.989 103 V CB 1.546 33.435 31.823 0.110 0.000 1.040 103 V HN 0.523 nan 8.190 nan 0.000 0.434 104 G N 0.806 109.661 108.800 0.092 0.000 2.508 104 G HA2 0.391 4.278 3.960 -0.122 0.000 0.278 104 G HA3 0.391 4.278 3.960 -0.122 0.000 0.278 104 G C 0.779 175.807 174.900 0.213 0.000 1.389 104 G CA 0.132 45.287 45.100 0.092 0.000 1.050 104 G HN 0.935 nan 8.290 nan 0.000 0.522 105 S N 0.235 116.019 115.700 0.141 0.000 2.469 105 S HA -0.112 4.285 4.470 -0.122 0.000 0.238 105 S C 1.714 176.384 174.600 0.117 0.000 0.998 105 S CA 1.572 59.871 58.200 0.164 0.000 0.957 105 S CB -0.170 63.066 63.200 0.059 0.000 0.764 105 S HN 0.749 nan 8.310 nan 0.000 0.514 106 D N -1.357 119.100 120.400 0.095 0.000 2.339 106 D HA -0.059 4.508 4.640 -0.122 0.000 0.217 106 D C -0.203 176.174 176.300 0.128 0.000 1.050 106 D CA -0.137 53.861 54.000 -0.003 0.000 0.856 106 D CB -0.441 40.364 40.800 0.008 0.000 0.922 106 D HN 0.338 nan 8.370 nan 0.000 0.518 107 W N 0.825 122.152 121.300 0.045 0.000 3.750 107 W HA -0.205 4.382 4.660 -0.120 0.000 0.329 107 W C -0.416 176.128 176.519 0.040 0.000 1.247 107 W CA -0.603 56.771 57.345 0.048 0.000 0.698 107 W CB -2.383 27.089 29.460 0.021 0.000 2.324 107 W HN 0.019 nan 8.180 nan 0.000 1.357 108 R N 0.147 120.787 120.500 0.233 0.000 2.668 108 R HA 0.474 4.741 4.340 -0.122 0.000 0.279 108 R C 0.117 176.514 176.300 0.162 0.000 0.976 108 R CA -1.617 54.589 56.100 0.176 0.000 0.978 108 R CB 0.090 30.467 30.300 0.128 0.000 1.133 108 R HN -0.115 nan 8.270 nan 0.000 0.484 109 F N 1.787 121.768 119.950 0.051 0.000 2.623 109 F HA -0.162 4.299 4.527 -0.110 0.000 0.386 109 F C 0.626 176.444 175.800 0.030 0.000 1.068 109 F CA 0.515 58.535 58.000 0.033 0.000 1.265 109 F CB 0.471 39.477 39.000 0.010 0.000 1.026 109 F HN 0.431 nan 8.300 nan 0.000 0.568 110 L N 5.490 126.147 121.223 -0.943 0.000 2.588 110 L HA 0.388 4.655 4.340 -0.122 0.000 0.194 110 L C -0.009 176.207 176.870 -1.090 0.000 1.070 110 L CA 0.687 55.103 54.840 -0.707 0.000 0.852 110 L CB -0.096 41.771 42.059 -0.320 0.000 1.199 110 L HN 0.766 nan 8.230 nan 0.000 0.486 111 R N -1.907 117.819 120.500 -1.289 0.000 2.728 111 R HA 0.647 4.914 4.340 -0.122 0.000 0.274 111 R C -0.948 175.129 176.300 -0.372 0.000 1.032 111 R CA -0.588 55.025 56.100 -0.812 0.000 0.866 111 R CB 0.621 30.632 30.300 -0.481 0.000 1.263 111 R HN -0.017 nan 8.270 nan 0.000 0.475 112 G N 0.664 109.382 108.800 -0.137 0.000 2.563 112 G HA2 0.724 4.611 3.960 -0.122 0.000 0.302 112 G HA3 0.724 4.611 3.960 -0.122 0.000 0.302 112 G C -1.805 172.931 174.900 -0.273 0.000 1.301 112 G CA -0.676 44.443 45.100 0.030 0.000 0.965 112 G HN 0.374 nan 8.290 nan 0.000 0.480 113 Y N -0.333 120.132 120.300 0.274 0.000 2.581 113 Y HA 0.675 5.151 4.550 -0.125 0.000 0.345 113 Y C -0.271 175.872 175.900 0.405 0.000 1.036 113 Y CA -1.172 57.090 58.100 0.270 0.000 1.042 113 Y CB 2.623 41.208 38.460 0.209 0.000 1.289 113 Y HN 0.646 nan 8.280 nan 0.000 0.471 114 H N 1.782 121.127 119.070 0.458 0.000 3.288 114 H HA 0.273 4.789 4.556 -0.067 0.000 0.337 114 H C -1.871 173.762 175.328 0.508 0.000 1.363 114 H CA -0.385 55.956 56.048 0.489 0.000 1.641 114 H CB 0.831 30.826 29.762 0.389 0.000 2.077 114 H HN 0.956 nan 8.280 nan 0.000 0.522 115 Q N 3.091 123.050 119.800 0.264 0.000 2.301 115 Q HA 0.370 4.637 4.340 -0.122 0.000 0.267 115 Q C -1.431 174.754 176.000 0.309 0.000 1.035 115 Q CA -1.100 54.898 55.803 0.325 0.000 0.856 115 Q CB 3.143 32.037 28.738 0.260 0.000 1.337 115 Q HN 0.455 nan 8.270 nan 0.000 0.450 116 Y N 0.033 120.499 120.300 0.276 0.000 2.421 116 Y HA 0.651 5.124 4.550 -0.129 0.000 0.339 116 Y C -1.529 174.544 175.900 0.289 0.000 0.996 116 Y CA -0.622 57.644 58.100 0.277 0.000 1.046 116 Y CB 1.822 40.509 38.460 0.377 0.000 1.226 116 Y HN 0.741 nan 8.280 nan 0.000 0.445 117 A N 4.342 127.321 122.820 0.265 0.000 2.454 117 A HA 0.690 4.937 4.320 -0.122 0.000 0.302 117 A C -2.563 175.191 177.584 0.283 0.000 1.079 117 A CA -0.604 51.616 52.037 0.305 0.000 0.731 117 A CB 1.256 20.359 19.000 0.172 0.000 1.299 117 A HN 0.642 nan 8.150 nan 0.000 0.413 118 Y N 1.101 121.481 120.300 0.133 0.000 2.376 118 Y HA 0.418 4.896 4.550 -0.121 0.000 0.340 118 Y C -0.155 175.748 175.900 0.006 0.000 0.965 118 Y CA -1.079 57.035 58.100 0.023 0.000 1.078 118 Y CB 1.205 39.629 38.460 -0.060 0.000 1.193 118 Y HN 0.889 nan 8.280 nan 0.000 0.452 119 D N 4.500 124.664 120.400 -0.394 0.000 2.702 119 D HA -0.193 4.374 4.640 -0.122 0.000 0.233 119 D C 1.141 177.355 176.300 -0.144 0.000 1.164 119 D CA 1.967 55.761 54.000 -0.344 0.000 0.638 119 D CB -1.057 39.432 40.800 -0.519 0.000 1.041 119 D HN 1.235 nan 8.370 nan 0.000 0.422 120 G N -0.716 108.053 108.800 -0.052 0.000 2.148 120 G HA2 -0.348 3.539 3.960 -0.122 0.000 0.254 120 G HA3 -0.348 3.539 3.960 -0.122 0.000 0.254 120 G C 0.267 175.185 174.900 0.029 0.000 0.981 120 G CA 0.829 45.925 45.100 -0.006 0.000 0.670 120 G HN 0.518 nan 8.290 nan 0.000 0.528 121 K N 0.011 120.449 120.400 0.065 0.000 2.443 121 K HA 0.434 4.681 4.320 -0.122 0.000 0.251 121 K C -0.999 175.710 176.600 0.181 0.000 0.972 121 K CA -1.165 55.183 56.287 0.102 0.000 0.833 121 K CB 1.359 33.911 32.500 0.085 0.000 1.317 121 K HN 0.017 nan 8.250 nan 0.000 0.441 122 D N 1.392 121.898 120.400 0.177 0.000 2.458 122 D HA -0.054 4.513 4.640 -0.122 0.000 0.243 122 D C -0.007 176.469 176.300 0.295 0.000 1.146 122 D CA 0.619 54.752 54.000 0.222 0.000 0.877 122 D CB 0.550 41.450 40.800 0.167 0.000 1.176 122 D HN 0.485 nan 8.370 nan 0.000 0.461 123 Y N 2.884 123.316 120.300 0.221 0.000 2.583 123 Y HA 0.365 4.839 4.550 -0.127 0.000 0.270 123 Y C 0.158 176.125 175.900 0.112 0.000 1.113 123 Y CA 0.135 58.355 58.100 0.199 0.000 1.307 123 Y CB 0.633 39.266 38.460 0.288 0.000 1.369 123 Y HN 0.417 nan 8.280 nan 0.000 0.506 124 I N 0.621 121.273 120.570 0.138 0.000 2.827 124 I HA 0.663 4.760 4.170 -0.122 0.000 0.298 124 I C -1.884 174.463 176.117 0.383 0.000 1.235 124 I CA -0.984 60.350 61.300 0.057 0.000 1.021 124 I CB 2.076 39.913 38.000 -0.272 0.000 1.259 124 I HN 0.155 nan 8.210 nan 0.000 0.427 125 A N 6.055 129.151 122.820 0.460 0.000 2.520 125 A HA 0.639 4.886 4.320 -0.122 0.000 0.298 125 A C -1.815 176.092 177.584 0.538 0.000 1.051 125 A CA -0.517 51.836 52.037 0.526 0.000 0.690 125 A CB 1.620 20.824 19.000 0.340 0.000 1.281 125 A HN 0.659 nan 8.150 nan 0.000 0.402 126 L N 1.769 123.234 121.223 0.404 0.000 2.367 126 L HA 0.339 4.606 4.340 -0.122 0.000 0.275 126 L C 0.505 177.350 176.870 -0.042 0.000 1.129 126 L CA 0.385 55.138 54.840 -0.146 0.000 0.839 126 L CB 0.208 42.095 42.059 -0.287 0.000 1.133 126 L HN 0.692 nan 8.230 nan 0.000 0.453 127 K N 3.231 123.553 120.400 -0.129 0.000 2.276 127 K HA -0.011 4.236 4.320 -0.122 0.000 0.259 127 K C 0.857 177.419 176.600 -0.063 0.000 1.001 127 K CA 0.079 56.338 56.287 -0.048 0.000 0.927 127 K CB 0.627 33.097 32.500 -0.050 0.000 0.969 127 K HN 0.727 nan 8.250 nan 0.000 0.490 128 E N 1.287 121.469 120.200 -0.031 0.000 2.160 128 E HA -0.237 4.040 4.350 -0.122 0.000 0.195 128 E C 0.784 177.361 176.600 -0.039 0.000 0.991 128 E CA 1.955 58.326 56.400 -0.050 0.000 0.810 128 E CB 0.087 29.767 29.700 -0.034 0.000 0.742 128 E HN 0.584 nan 8.360 nan 0.000 0.466 129 D N -0.206 120.170 120.400 -0.040 0.000 2.378 129 D HA -0.142 4.425 4.640 -0.122 0.000 0.227 129 D C 0.832 177.095 176.300 -0.062 0.000 1.012 129 D CA 0.338 54.318 54.000 -0.033 0.000 0.905 129 D CB -0.327 40.454 40.800 -0.032 0.000 0.895 129 D HN 0.321 nan 8.370 nan 0.000 0.532 130 L N -1.503 119.660 121.223 -0.101 0.000 3.843 130 L HA -0.316 3.951 4.340 -0.122 0.000 0.411 130 L C 1.055 177.814 176.870 -0.186 0.000 1.205 130 L CA 0.518 55.267 54.840 -0.152 0.000 0.945 130 L CB -1.482 40.520 42.059 -0.095 0.000 1.929 130 L HN 0.246 nan 8.230 nan 0.000 0.934 131 R N -1.312 119.073 120.500 -0.190 0.000 2.507 131 R HA 0.199 4.466 4.340 -0.122 0.000 0.230 131 R C 0.700 176.887 176.300 -0.187 0.000 0.897 131 R CA 0.787 56.797 56.100 -0.148 0.000 1.006 131 R CB 1.010 31.269 30.300 -0.068 0.000 1.341 131 R HN 0.476 nan 8.270 nan 0.000 0.604 132 S N -1.020 114.525 115.700 -0.258 0.000 2.704 132 S HA 0.597 4.994 4.470 -0.122 0.000 0.296 132 S C -1.348 173.040 174.600 -0.353 0.000 1.138 132 S CA -0.942 57.134 58.200 -0.207 0.000 0.875 132 S CB 1.392 64.577 63.200 -0.025 0.000 1.151 132 S HN 0.168 nan 8.310 nan 0.000 0.500 133 W N 0.003 121.341 121.300 0.064 0.000 2.781 133 W HA 0.628 5.180 4.660 -0.180 0.000 0.345 133 W C -0.583 175.949 176.519 0.022 0.000 1.085 133 W CA -0.569 56.815 57.345 0.065 0.000 1.198 133 W CB 1.993 31.490 29.460 0.060 0.000 1.423 133 W HN 0.554 nan 8.180 nan 0.000 0.532 134 T N 2.462 117.193 114.554 0.294 0.000 2.809 134 T HA 0.652 4.929 4.350 -0.122 0.000 0.296 134 T C -0.545 174.209 174.700 0.091 0.000 1.015 134 T CA -0.431 61.759 62.100 0.151 0.000 0.954 134 T CB 0.646 69.592 68.868 0.130 0.000 0.950 134 T HN 0.482 nan 8.240 nan 0.000 0.450 135 A N 2.345 125.154 122.820 -0.018 0.000 2.318 135 A HA 0.831 5.078 4.320 -0.122 0.000 0.317 135 A C 1.100 178.617 177.584 -0.111 0.000 1.159 135 A CA -0.535 51.407 52.037 -0.158 0.000 0.799 135 A CB 0.775 19.589 19.000 -0.309 0.000 1.194 135 A HN 0.903 nan 8.150 nan 0.000 0.479 136 A N 2.758 125.525 122.820 -0.089 0.000 1.827 136 A HA 0.088 4.335 4.320 -0.122 0.000 0.215 136 A C 0.862 178.431 177.584 -0.025 0.000 1.212 136 A CA 1.987 54.015 52.037 -0.016 0.000 0.624 136 A CB -0.860 18.169 19.000 0.047 0.000 0.853 136 A HN 0.910 nan 8.150 nan 0.000 0.450 137 D N -2.349 118.043 120.400 -0.014 0.000 2.478 137 D HA 0.453 5.020 4.640 -0.122 0.000 0.263 137 D C 1.065 177.314 176.300 -0.084 0.000 1.153 137 D CA -0.558 53.444 54.000 0.003 0.000 1.038 137 D CB 0.236 41.110 40.800 0.123 0.000 1.120 137 D HN 0.235 nan 8.370 nan 0.000 0.564 138 M N -0.096 119.461 119.600 -0.071 0.000 2.082 138 M HA -0.217 4.190 4.480 -0.122 0.000 0.258 138 M C 2.123 178.282 176.300 -0.235 0.000 1.069 138 M CA 2.158 57.380 55.300 -0.129 0.000 1.102 138 M CB -0.610 31.932 32.600 -0.095 0.000 1.336 138 M HN 0.643 nan 8.290 nan 0.000 0.404 139 A N 0.224 122.889 122.820 -0.258 0.000 1.978 139 A HA -0.064 4.183 4.320 -0.122 0.000 0.220 139 A C 2.263 179.591 177.584 -0.426 0.000 1.170 139 A CA 1.909 53.682 52.037 -0.441 0.000 0.636 139 A CB -0.802 17.764 19.000 -0.725 0.000 0.810 139 A HN 0.554 nan 8.150 nan 0.000 0.448 140 A N -1.448 121.138 122.820 -0.390 0.000 2.167 140 A HA 0.006 4.253 4.320 -0.122 0.000 0.214 140 A C 1.947 179.134 177.584 -0.662 0.000 1.151 140 A CA 1.034 52.621 52.037 -0.751 0.000 0.735 140 A CB -0.253 18.159 19.000 -0.981 0.000 0.802 140 A HN 0.460 nan 8.150 nan 0.000 0.467 141 Q N -0.099 119.387 119.800 -0.523 0.000 2.084 141 Q HA -0.128 4.139 4.340 -0.122 0.000 0.202 141 Q C 2.061 177.639 176.000 -0.704 0.000 0.978 141 Q CA 2.115 57.564 55.803 -0.591 0.000 0.844 141 Q CB -1.282 27.248 28.738 -0.347 0.000 0.898 141 Q HN 0.631 nan 8.270 nan 0.000 0.426 142 T N 0.992 115.222 114.554 -0.540 0.000 2.684 142 T HA -0.138 4.139 4.350 -0.122 0.000 0.267 142 T C 1.912 176.347 174.700 -0.441 0.000 1.036 142 T CA 1.961 63.800 62.100 -0.434 0.000 1.148 142 T CB -0.425 68.073 68.868 -0.616 0.000 0.863 142 T HN 0.356 nan 8.240 nan 0.000 0.436 143 T N 1.607 115.833 114.554 -0.547 0.000 2.708 143 T HA -0.103 4.174 4.350 -0.122 0.000 0.266 143 T C 1.958 176.083 174.700 -0.959 0.000 1.037 143 T CA 1.379 63.020 62.100 -0.764 0.000 1.146 143 T CB -0.214 68.132 68.868 -0.869 0.000 0.865 143 T HN 0.422 nan 8.240 nan 0.000 0.435 144 K N 0.122 120.006 120.400 -0.861 0.000 2.032 144 K HA -0.216 4.031 4.320 -0.122 0.000 0.209 144 K C 2.241 178.575 176.600 -0.443 0.000 1.048 144 K CA 1.572 57.419 56.287 -0.733 0.000 0.927 144 K CB -0.141 31.976 32.500 -0.637 0.000 0.712 144 K HN 0.432 nan 8.250 nan 0.000 0.441 145 H N 0.464 119.385 119.070 -0.249 0.000 2.389 145 H HA -0.029 4.453 4.556 -0.123 0.000 0.299 145 H C 1.956 177.219 175.328 -0.108 0.000 1.081 145 H CA 1.188 57.150 56.048 -0.144 0.000 1.345 145 H CB -0.007 29.673 29.762 -0.138 0.000 1.393 145 H HN 0.250 nan 8.280 nan 0.000 0.520 146 K N -0.115 120.262 120.400 -0.038 0.000 2.026 146 K HA -0.148 4.099 4.320 -0.122 0.000 0.208 146 K C 2.087 178.774 176.600 0.144 0.000 1.048 146 K CA 1.188 57.492 56.287 0.028 0.000 0.929 146 K CB -0.062 32.443 32.500 0.008 0.000 0.713 146 K HN 0.210 nan 8.250 nan 0.000 0.439 147 W N 1.921 123.078 121.300 -0.239 0.000 2.402 147 W HA -0.075 4.570 4.660 -0.025 0.000 0.286 147 W C 1.720 178.180 176.519 -0.100 0.000 1.221 147 W CA 0.665 57.850 57.345 -0.267 0.000 1.257 147 W CB -0.569 28.492 29.460 -0.666 0.000 1.120 147 W HN 0.224 nan 8.180 nan 0.000 0.551 148 E N -0.194 120.092 120.200 0.143 0.000 2.072 148 E HA -0.109 4.168 4.350 -0.122 0.000 0.190 148 E C 2.364 178.946 176.600 -0.031 0.000 0.982 148 E CA 1.316 57.804 56.400 0.146 0.000 0.803 148 E CB -0.472 29.320 29.700 0.153 0.000 0.755 148 E HN 0.109 nan 8.360 nan 0.000 0.453 149 A N 1.488 124.292 122.820 -0.025 0.000 1.908 149 A HA -0.097 4.150 4.320 -0.122 0.000 0.218 149 A C 2.276 179.776 177.584 -0.141 0.000 1.181 149 A CA 1.685 53.667 52.037 -0.091 0.000 0.627 149 A CB -0.471 18.514 19.000 -0.025 0.000 0.818 149 A HN 0.269 nan 8.150 nan 0.000 0.445 150 A N -2.374 120.421 122.820 -0.041 0.000 2.278 150 A HA 0.236 4.482 4.320 -0.122 0.000 0.212 150 A C 0.641 178.276 177.584 0.085 0.000 1.213 150 A CA 0.486 52.530 52.037 0.012 0.000 0.840 150 A CB -0.590 18.420 19.000 0.017 0.000 0.866 150 A HN 0.601 nan 8.150 nan 0.000 0.489 151 H N -2.019 117.093 119.070 0.070 0.000 2.791 151 H HA -0.142 4.328 4.556 -0.143 0.000 0.302 151 H C 1.229 176.587 175.328 0.050 0.000 1.198 151 H CA 0.663 56.752 56.048 0.068 0.000 1.145 151 H CB -2.022 27.755 29.762 0.026 0.000 1.385 151 H HN 0.303 nan 8.280 nan 0.000 0.409 152 V N -0.177 119.824 119.914 0.144 0.000 2.407 152 V HA -0.283 3.764 4.120 -0.122 0.000 0.248 152 V C 2.631 178.819 176.094 0.157 0.000 1.055 152 V CA 2.105 64.427 62.300 0.036 0.000 1.049 152 V CB -0.593 31.105 31.823 -0.208 0.000 0.662 152 V HN 0.693 nan 8.190 nan 0.000 0.455 153 A N -0.046 122.966 122.820 0.320 0.000 1.877 153 A HA -0.243 4.004 4.320 -0.122 0.000 0.216 153 A C 2.128 179.703 177.584 -0.016 0.000 1.186 153 A CA 1.985 54.045 52.037 0.038 0.000 0.620 153 A CB -0.488 18.459 19.000 -0.088 0.000 0.822 153 A HN 0.552 nan 8.150 nan 0.000 0.443 154 E N -0.010 120.224 120.200 0.057 0.000 2.077 154 E HA -0.208 4.069 4.350 -0.122 0.000 0.193 154 E C 2.259 178.849 176.600 -0.018 0.000 0.989 154 E CA 1.665 58.075 56.400 0.016 0.000 0.800 154 E CB -0.273 29.451 29.700 0.040 0.000 0.746 154 E HN 0.749 nan 8.360 nan 0.000 0.452 155 Q N -0.016 119.776 119.800 -0.013 0.000 2.050 155 Q HA -0.135 4.132 4.340 -0.122 0.000 0.202 155 Q C 2.295 178.265 176.000 -0.050 0.000 0.980 155 Q CA 1.090 56.866 55.803 -0.044 0.000 0.840 155 Q CB -0.164 28.527 28.738 -0.077 0.000 0.898 155 Q HN 0.299 nan 8.270 nan 0.000 0.424 156 L N 0.160 121.332 121.223 -0.084 0.000 2.093 156 L HA -0.178 4.089 4.340 -0.122 0.000 0.208 156 L C 2.683 179.553 176.870 0.000 0.000 1.085 156 L CA 1.040 55.833 54.840 -0.078 0.000 0.755 156 L CB -0.318 41.637 42.059 -0.173 0.000 0.904 156 L HN 0.196 nan 8.230 nan 0.000 0.435 157 R N 0.216 120.683 120.500 -0.056 0.000 2.081 157 R HA -0.185 4.082 4.340 -0.122 0.000 0.235 157 R C 2.280 178.522 176.300 -0.096 0.000 1.131 157 R CA 1.433 57.479 56.100 -0.090 0.000 0.960 157 R CB -0.205 30.029 30.300 -0.110 0.000 0.856 157 R HN 0.338 nan 8.270 nan 0.000 0.436 158 A N 0.079 122.869 122.820 -0.049 0.000 1.902 158 A HA -0.219 4.028 4.320 -0.122 0.000 0.217 158 A C 1.999 179.584 177.584 0.001 0.000 1.181 158 A CA 1.356 53.369 52.037 -0.040 0.000 0.623 158 A CB -0.839 18.152 19.000 -0.015 0.000 0.818 158 A HN 0.635 nan 8.150 nan 0.000 0.443 159 Y N 0.547 120.809 120.300 -0.063 0.000 2.133 159 Y HA -0.119 4.353 4.550 -0.129 0.000 0.287 159 Y C 1.936 177.849 175.900 0.021 0.000 1.134 159 Y CA 1.851 59.942 58.100 -0.016 0.000 1.133 159 Y CB -0.356 38.080 38.460 -0.041 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.502 160 L N 0.096 121.307 121.223 -0.019 0.000 2.083 160 L HA -0.195 4.072 4.340 -0.122 0.000 0.209 160 L C 2.188 178.970 176.870 -0.147 0.000 1.083 160 L CA 1.869 56.685 54.840 -0.040 0.000 0.752 160 L CB -0.508 41.636 42.059 0.141 0.000 0.899 160 L HN 0.319 nan 8.230 nan 0.000 0.433 161 E N -0.636 119.341 120.200 -0.370 0.000 2.318 161 E HA -0.012 4.265 4.350 -0.122 0.000 0.193 161 E C 1.864 178.307 176.600 -0.261 0.000 0.998 161 E CA 0.604 56.621 56.400 -0.638 0.000 0.859 161 E CB 0.173 29.394 29.700 -0.798 0.000 0.812 161 E HN 0.530 nan 8.360 nan 0.000 0.492 162 G N 0.565 109.258 108.800 -0.178 0.000 2.598 162 G HA2 -0.090 3.797 3.960 -0.122 0.000 0.225 162 G HA3 -0.090 3.797 3.960 -0.122 0.000 0.225 162 G C 1.471 176.335 174.900 -0.060 0.000 1.631 162 G CA 0.427 45.472 45.100 -0.092 0.000 0.821 162 G HN 0.038 nan 8.290 nan 0.000 0.610 163 T N 0.645 115.168 114.554 -0.053 0.000 2.624 163 T HA -0.271 4.006 4.350 -0.122 0.000 0.268 163 T C 2.307 177.001 174.700 -0.010 0.000 1.041 163 T CA 1.677 63.806 62.100 0.048 0.000 1.159 163 T CB -0.760 68.179 68.868 0.119 0.000 0.863 163 T HN 0.354 nan 8.240 nan 0.000 0.434 164 c N 1.105 119.467 118.600 -0.396 0.000 2.413 164 c HA -0.063 4.434 4.570 -0.122 0.000 0.276 164 c C 2.794 176.888 174.090 0.007 0.000 1.248 164 c CA 0.698 56.882 56.329 -0.242 0.000 1.742 164 c CB -1.296 40.998 42.510 -0.360 0.000 2.017 164 c HN 0.402 nan 8.230 nan 0.000 0.481 165 V N 0.976 120.895 119.914 0.008 0.000 2.307 165 V HA -0.125 3.922 4.120 -0.122 0.000 0.245 165 V C 2.672 178.762 176.094 -0.006 0.000 1.045 165 V CA 2.121 64.452 62.300 0.052 0.000 1.024 165 V CB -0.697 31.186 31.823 0.100 0.000 0.651 165 V HN 0.499 nan 8.190 nan 0.000 0.449 166 E N -0.822 119.362 120.200 -0.027 0.000 2.051 166 E HA -0.239 4.038 4.350 -0.122 0.000 0.192 166 E C 1.974 178.418 176.600 -0.260 0.000 0.991 166 E CA 1.590 57.913 56.400 -0.127 0.000 0.799 166 E CB -0.398 29.211 29.700 -0.151 0.000 0.748 166 E HN 0.767 nan 8.360 nan 0.000 0.449 167 W N 0.905 122.073 121.300 -0.221 0.000 2.388 167 W HA -0.104 4.481 4.660 -0.124 0.000 0.294 167 W C 2.267 178.373 176.519 -0.688 0.000 1.212 167 W CA 0.531 57.604 57.345 -0.454 0.000 1.271 167 W CB -0.620 28.620 29.460 -0.367 0.000 1.126 167 W HN 0.114 nan 8.180 nan 0.000 0.535 168 L N 1.192 122.307 121.223 -0.180 0.000 2.042 168 L HA -0.167 4.100 4.340 -0.122 0.000 0.210 168 L C 2.253 178.927 176.870 -0.325 0.000 1.076 168 L CA 1.915 56.649 54.840 -0.177 0.000 0.749 168 L CB -0.871 41.152 42.059 -0.061 0.000 0.893 168 L HN -0.060 nan 8.230 nan 0.000 0.432 169 R N -0.780 119.548 120.500 -0.288 0.000 2.081 169 R HA -0.173 4.094 4.340 -0.122 0.000 0.235 169 R C 2.487 178.615 176.300 -0.287 0.000 1.131 169 R CA 1.670 57.593 56.100 -0.293 0.000 0.960 169 R CB -0.531 29.727 30.300 -0.069 0.000 0.856 169 R HN 0.411 nan 8.270 nan 0.000 0.436 170 R N 0.202 120.512 120.500 -0.317 0.000 2.073 170 R HA -0.189 4.077 4.340 -0.122 0.000 0.234 170 R C 1.800 178.004 176.300 -0.160 0.000 1.134 170 R CA 1.663 57.594 56.100 -0.280 0.000 0.952 170 R CB -0.268 29.752 30.300 -0.468 0.000 0.850 170 R HN 0.208 nan 8.270 nan 0.000 0.433 171 Y N 1.126 121.290 120.300 -0.226 0.000 2.128 171 Y HA -0.176 4.301 4.550 -0.122 0.000 0.284 171 Y C 2.308 177.804 175.900 -0.673 0.000 1.154 171 Y CA 0.908 58.768 58.100 -0.401 0.000 1.149 171 Y CB -0.828 37.355 38.460 -0.461 0.000 0.976 171 Y HN 0.054 nan 8.280 nan 0.000 0.505 172 L N -0.344 120.576 121.223 -0.506 0.000 2.079 172 L HA -0.218 4.049 4.340 -0.122 0.000 0.210 172 L C 2.475 179.122 176.870 -0.372 0.000 1.081 172 L CA 1.760 56.206 54.840 -0.657 0.000 0.752 172 L CB -0.400 40.956 42.059 -1.170 0.000 0.896 172 L HN 0.146 nan 8.230 nan 0.000 0.433 173 E N 0.531 120.605 120.200 -0.209 0.000 2.046 173 E HA -0.168 4.109 4.350 -0.122 0.000 0.190 173 E C 1.886 178.454 176.600 -0.054 0.000 0.982 173 E CA 1.303 57.686 56.400 -0.028 0.000 0.800 173 E CB -0.070 29.646 29.700 0.027 0.000 0.756 173 E HN 0.285 nan 8.360 nan 0.000 0.449 174 N N -0.181 118.481 118.700 -0.063 0.000 2.309 174 N HA -0.033 4.634 4.740 -0.122 0.000 0.182 174 N C 1.088 176.591 175.510 -0.011 0.000 1.018 174 N CA 1.360 54.423 53.050 0.021 0.000 0.876 174 N CB -0.252 38.321 38.487 0.144 0.000 0.972 174 N HN 0.263 nan 8.380 nan 0.000 0.434 175 G N 0.640 109.264 108.800 -0.293 0.000 3.820 175 G HA2 0.015 3.902 3.960 -0.122 0.000 0.293 175 G HA3 0.015 3.902 3.960 -0.122 0.000 0.293 175 G C 0.957 175.689 174.900 -0.280 0.000 1.152 175 G CA -0.351 44.479 45.100 -0.450 0.000 0.921 175 G HN 0.355 nan 8.290 nan 0.000 0.544 176 K N 0.024 120.344 120.400 -0.133 0.000 2.520 176 K HA -0.025 4.222 4.320 -0.122 0.000 0.197 176 K C 1.133 177.724 176.600 -0.015 0.000 1.043 176 K CA 1.060 57.316 56.287 -0.052 0.000 0.944 176 K CB 0.123 32.629 32.500 0.010 0.000 0.770 176 K HN 0.346 nan 8.250 nan 0.000 0.480 177 E N 0.506 120.700 120.200 -0.009 0.000 2.472 177 E HA -0.018 4.259 4.350 -0.122 0.000 0.196 177 E C 0.949 177.557 176.600 0.013 0.000 1.033 177 E CA 1.071 57.481 56.400 0.018 0.000 0.886 177 E CB 0.731 30.452 29.700 0.036 0.000 0.944 177 E HN 0.664 nan 8.360 nan 0.000 0.492 178 T N -2.608 111.939 114.554 -0.013 0.000 3.336 178 T HA 0.023 4.300 4.350 -0.122 0.000 0.273 178 T C 1.542 176.198 174.700 -0.072 0.000 0.932 178 T CA -0.393 61.693 62.100 -0.024 0.000 0.995 178 T CB -0.349 68.532 68.868 0.022 0.000 1.213 178 T HN -0.048 nan 8.240 nan 0.000 0.502 179 L N 1.794 122.934 121.223 -0.138 0.000 2.127 179 L HA 0.151 4.418 4.340 -0.122 0.000 0.211 179 L C 2.323 179.170 176.870 -0.039 0.000 1.089 179 L CA 1.864 56.603 54.840 -0.170 0.000 0.757 179 L CB -0.752 41.007 42.059 -0.500 0.000 0.899 179 L HN 0.415 nan 8.230 nan 0.000 0.434 180 Q N -0.628 119.160 119.800 -0.020 0.000 2.403 180 Q HA 0.019 4.285 4.340 -0.122 0.000 0.203 180 Q C 0.312 176.437 176.000 0.207 0.000 0.932 180 Q CA -0.195 55.673 55.803 0.108 0.000 0.945 180 Q CB 0.104 28.910 28.738 0.113 0.000 1.045 180 Q HN 0.527 nan 8.270 nan 0.000 0.511 181 R N 1.012 121.615 120.500 0.171 0.000 2.594 181 R HA 0.181 4.448 4.340 -0.122 0.000 0.272 181 R C -0.377 176.121 176.300 0.330 0.000 1.074 181 R CA 0.315 56.532 56.100 0.196 0.000 1.105 181 R CB 0.294 30.666 30.300 0.120 0.000 1.008 181 R HN -0.186 nan 8.270 nan 0.000 0.472 182 T N -0.521 114.209 114.554 0.292 0.000 3.068 182 T HA 0.187 4.464 4.350 -0.122 0.000 0.364 182 T C -1.029 173.869 174.700 0.329 0.000 1.161 182 T CA -1.077 61.226 62.100 0.339 0.000 1.155 182 T CB 0.674 69.680 68.868 0.231 0.000 1.060 182 T HN 0.551 nan 8.240 nan 0.000 0.513 183 D N 3.196 123.826 120.400 0.384 0.000 2.336 183 D HA 0.444 5.011 4.640 -0.122 0.000 0.249 183 D C 0.690 177.120 176.300 0.216 0.000 1.213 183 D CA -0.064 54.102 54.000 0.276 0.000 0.870 183 D CB 1.327 42.283 40.800 0.260 0.000 1.076 183 D HN 0.831 nan 8.370 nan 0.000 0.483 184 A N 4.864 127.764 122.820 0.134 0.000 2.445 184 A HA 0.347 4.594 4.320 -0.122 0.000 0.242 184 A C -1.981 175.587 177.584 -0.026 0.000 1.075 184 A CA -0.929 51.104 52.037 -0.007 0.000 0.777 184 A CB -0.066 18.970 19.000 0.060 0.000 1.013 184 A HN 0.355 nan 8.150 nan 0.000 0.493 185 P HA 0.186 nan 4.420 nan 0.000 0.275 185 P C -0.972 176.386 177.300 0.096 0.000 1.228 185 P CA -0.113 63.031 63.100 0.072 0.000 0.786 185 P CB 0.644 32.285 31.700 -0.099 0.000 0.927 186 K N 1.326 121.826 120.400 0.166 0.000 2.227 186 K HA 0.406 4.653 4.320 -0.122 0.000 0.280 186 K C 0.579 177.296 176.600 0.195 0.000 1.041 186 K CA -0.314 56.060 56.287 0.145 0.000 0.905 186 K CB 0.790 33.371 32.500 0.136 0.000 1.068 186 K HN 0.520 nan 8.250 nan 0.000 0.470 187 T N -0.221 114.433 114.554 0.168 0.000 2.924 187 T HA 0.537 4.814 4.350 -0.122 0.000 0.291 187 T C -0.570 174.291 174.700 0.268 0.000 1.045 187 T CA -0.886 61.329 62.100 0.192 0.000 1.015 187 T CB 1.580 70.498 68.868 0.084 0.000 1.103 187 T HN 0.844 nan 8.240 nan 0.000 0.496 188 H N 0.252 119.420 119.070 0.164 0.000 2.950 188 H HA 0.520 5.003 4.556 -0.122 0.000 0.307 188 H C -2.090 173.396 175.328 0.263 0.000 1.403 188 H CA -1.143 55.001 56.048 0.160 0.000 1.145 188 H CB 1.474 31.294 29.762 0.097 0.000 1.844 188 H HN 0.849 nan 8.280 nan 0.000 0.515 189 M N 2.312 122.105 119.600 0.322 0.000 2.393 189 M HA 0.385 4.792 4.480 -0.122 0.000 0.299 189 M C -1.039 175.532 176.300 0.452 0.000 1.103 189 M CA -0.468 55.041 55.300 0.348 0.000 0.910 189 M CB 2.297 35.161 32.600 0.440 0.000 1.659 189 M HN 0.912 nan 8.290 nan 0.000 0.445 190 T N -0.359 114.346 114.554 0.252 0.000 2.940 190 T HA 0.543 4.820 4.350 -0.122 0.000 0.288 190 T C -0.977 173.516 174.700 -0.346 0.000 1.033 190 T CA -0.606 61.515 62.100 0.035 0.000 1.033 190 T CB 1.552 70.356 68.868 -0.106 0.000 1.079 190 T HN 0.752 nan 8.240 nan 0.000 0.496 191 H N 0.661 119.303 119.070 -0.713 0.000 2.782 191 H HA 0.406 4.889 4.556 -0.122 0.000 0.347 191 H C -1.559 173.510 175.328 -0.433 0.000 1.038 191 H CA -0.508 55.004 56.048 -0.893 0.000 1.255 191 H CB 1.254 29.936 29.762 -1.800 0.000 1.623 191 H HN 0.936 nan 8.280 nan 0.000 0.525 192 H N 2.466 121.372 119.070 -0.273 0.000 2.782 192 H HA 0.493 4.976 4.556 -0.122 0.000 0.347 192 H C -0.545 174.682 175.328 -0.168 0.000 1.038 192 H CA -0.935 55.049 56.048 -0.106 0.000 1.255 192 H CB 1.890 31.582 29.762 -0.117 0.000 1.623 192 H HN 0.748 nan 8.280 nan 0.000 0.525 193 A N 2.744 125.611 122.820 0.077 0.000 2.450 193 A HA 0.192 4.439 4.320 -0.122 0.000 0.255 193 A C 0.915 178.473 177.584 -0.043 0.000 1.096 193 A CA -0.293 51.743 52.037 -0.001 0.000 0.778 193 A CB 0.296 19.309 19.000 0.021 0.000 1.031 193 A HN 0.599 nan 8.150 nan 0.000 0.494 194 V N 2.222 122.092 119.914 -0.073 0.000 2.825 194 V HA 0.081 4.128 4.120 -0.122 0.000 0.246 194 V C 1.217 177.282 176.094 -0.048 0.000 1.068 194 V CA 1.801 64.062 62.300 -0.064 0.000 1.088 194 V CB -0.696 31.080 31.823 -0.079 0.000 0.733 194 V HN 1.152 nan 8.190 nan 0.000 0.468 195 S N -1.681 113.989 115.700 -0.049 0.000 2.755 195 S HA 0.269 4.666 4.470 -0.122 0.000 0.286 195 S C -0.214 174.333 174.600 -0.089 0.000 1.207 195 S CA -0.216 57.957 58.200 -0.046 0.000 0.892 195 S CB 1.094 64.287 63.200 -0.012 0.000 1.240 195 S HN 0.030 nan 8.310 nan 0.000 0.525 196 D N 0.215 120.525 120.400 -0.150 0.000 2.348 196 D HA 0.136 4.703 4.640 -0.122 0.000 0.216 196 D C 0.645 176.573 176.300 -0.620 0.000 0.970 196 D CA 1.076 54.858 54.000 -0.364 0.000 0.889 196 D CB -0.078 40.453 40.800 -0.448 0.000 0.912 196 D HN 0.566 nan 8.370 nan 0.000 0.524 197 H N -0.865 118.199 119.070 -0.009 0.000 3.052 197 H HA 0.370 4.853 4.556 -0.122 0.000 0.257 197 H C -0.181 175.130 175.328 -0.028 0.000 1.193 197 H CA -0.006 56.036 56.048 -0.010 0.000 1.072 197 H CB 1.056 30.814 29.762 -0.007 0.000 1.685 197 H HN 0.133 nan 8.280 nan 0.000 0.630 198 E N 0.678 120.884 120.200 0.010 0.000 2.343 198 E HA 0.693 4.970 4.350 -0.122 0.000 0.278 198 E C -1.180 175.349 176.600 -0.119 0.000 0.910 198 E CA -0.795 55.573 56.400 -0.053 0.000 0.757 198 E CB 3.199 32.869 29.700 -0.050 0.000 1.218 198 E HN 0.218 nan 8.360 nan 0.000 0.435 199 A N 1.473 124.162 122.820 -0.219 0.000 2.498 199 A HA 0.714 4.961 4.320 -0.122 0.000 0.298 199 A C -0.730 176.562 177.584 -0.486 0.000 1.075 199 A CA -0.618 51.198 52.037 -0.369 0.000 0.714 199 A CB 1.894 20.571 19.000 -0.538 0.000 1.299 199 A HN 0.407 nan 8.150 nan 0.000 0.407 200 T N 1.985 116.242 114.554 -0.496 0.000 2.799 200 T HA 0.558 4.835 4.350 -0.122 0.000 0.286 200 T C -0.476 173.857 174.700 -0.611 0.000 0.973 200 T CA 0.020 61.842 62.100 -0.464 0.000 1.035 200 T CB 0.259 68.955 68.868 -0.287 0.000 0.932 200 T HN 0.409 nan 8.240 nan 0.000 0.469 201 L N 3.632 124.500 121.223 -0.593 0.000 2.319 201 L HA 0.575 4.842 4.340 -0.122 0.000 0.281 201 L C 0.236 176.997 176.870 -0.182 0.000 1.005 201 L CA -0.742 53.811 54.840 -0.478 0.000 0.828 201 L CB 1.488 43.153 42.059 -0.656 0.000 1.227 201 L HN 0.406 nan 8.230 nan 0.000 0.415 202 R N 2.583 123.058 120.500 -0.042 0.000 2.445 202 R HA 0.519 4.786 4.340 -0.122 0.000 0.308 202 R C -1.329 175.076 176.300 0.176 0.000 0.961 202 R CA -0.399 55.710 56.100 0.016 0.000 0.862 202 R CB 1.735 31.858 30.300 -0.295 0.000 1.144 202 R HN 0.670 nan 8.270 nan 0.000 0.447 203 c N 6.434 125.144 118.600 0.183 0.000 2.281 203 c HA 0.554 5.051 4.570 -0.122 0.000 0.323 203 c C -1.095 172.955 174.090 -0.066 0.000 1.270 203 c CA -0.660 55.686 56.329 0.028 0.000 1.559 203 c CB -0.514 41.842 42.510 -0.257 0.000 2.239 203 c HN 0.883 nan 8.230 nan 0.000 0.488 204 W N 4.117 125.324 121.300 -0.154 0.000 2.496 204 W HA 0.629 5.216 4.660 -0.122 0.000 0.327 204 W C 0.009 176.530 176.519 0.003 0.000 1.086 204 W CA -0.369 56.921 57.345 -0.092 0.000 1.222 204 W CB 1.415 30.637 29.460 -0.397 0.000 1.304 204 W HN 0.879 nan 8.180 nan 0.000 0.547 205 A N 4.282 127.354 122.820 0.420 0.000 2.357 205 A HA 0.855 5.102 4.320 -0.122 0.000 0.295 205 A C -1.419 176.547 177.584 0.637 0.000 1.121 205 A CA -0.546 51.711 52.037 0.367 0.000 0.742 205 A CB 0.533 19.598 19.000 0.109 0.000 1.181 205 A HN 0.670 nan 8.150 nan 0.000 0.454 206 L N 0.884 122.427 121.223 0.533 0.000 2.327 206 L HA 0.598 4.865 4.340 -0.122 0.000 0.258 206 L C 0.688 177.741 176.870 0.305 0.000 1.024 206 L CA -0.986 54.094 54.840 0.400 0.000 0.825 206 L CB 2.039 44.272 42.059 0.289 0.000 1.386 206 L HN 0.826 nan 8.230 nan 0.000 0.417 207 S N 0.443 116.206 115.700 0.106 0.000 3.587 207 S HA -0.212 4.185 4.470 -0.122 0.000 0.337 207 S C -0.342 174.346 174.600 0.148 0.000 1.119 207 S CA 1.001 59.244 58.200 0.072 0.000 0.976 207 S CB -1.931 61.325 63.200 0.093 0.000 0.922 207 S HN 0.542 nan 8.310 nan 0.000 0.503 208 F N -0.963 119.072 119.950 0.141 0.000 2.440 208 F HA 0.871 5.325 4.527 -0.123 0.000 0.328 208 F C -0.450 175.570 175.800 0.366 0.000 1.070 208 F CA -1.592 56.468 58.000 0.101 0.000 1.011 208 F CB 0.787 39.669 39.000 -0.196 0.000 1.226 208 F HN 0.068 nan 8.300 nan 0.000 0.491 209 Y N 2.805 123.393 120.300 0.480 0.000 2.436 209 Y HA 0.462 4.939 4.550 -0.123 0.000 0.327 209 Y C -2.987 173.200 175.900 0.479 0.000 1.138 209 Y CA -2.475 55.911 58.100 0.476 0.000 1.042 209 Y CB 2.223 40.882 38.460 0.333 0.000 1.302 209 Y HN 0.548 nan 8.280 nan 0.000 0.439 210 P HA 0.156 nan 4.420 nan 0.000 0.274 210 P C -0.011 177.211 177.300 -0.130 0.000 1.260 210 P CA 0.508 63.210 63.100 -0.663 0.000 0.793 210 P CB 1.108 32.465 31.700 -0.570 0.000 1.048 211 A N -0.173 122.296 122.820 -0.586 0.000 2.019 211 A HA -0.145 4.102 4.320 -0.122 0.000 0.219 211 A C 1.157 178.685 177.584 -0.093 0.000 1.164 211 A CA 1.154 52.804 52.037 -0.645 0.000 0.644 211 A CB -1.097 16.963 19.000 -1.566 0.000 0.805 211 A HN 0.618 nan 8.150 nan 0.000 0.449 212 E N -0.127 119.968 120.200 -0.175 0.000 2.465 212 E HA 0.392 4.669 4.350 -0.122 0.000 0.260 212 E C -0.432 176.117 176.600 -0.084 0.000 0.980 212 E CA 0.486 56.802 56.400 -0.140 0.000 0.927 212 E CB 0.027 29.610 29.700 -0.196 0.000 0.934 212 E HN 0.433 nan 8.360 nan 0.000 0.459 213 I N 2.445 122.963 120.570 -0.086 0.000 2.890 213 I HA 0.289 4.386 4.170 -0.122 0.000 0.301 213 I C -1.509 174.539 176.117 -0.114 0.000 1.579 213 I CA -0.351 60.879 61.300 -0.116 0.000 0.959 213 I CB 2.119 39.941 38.000 -0.297 0.000 1.368 213 I HN 0.479 nan 8.210 nan 0.000 0.536 214 T N 6.097 120.582 114.554 -0.114 0.000 2.881 214 T HA 0.559 4.836 4.350 -0.122 0.000 0.291 214 T C -0.970 173.673 174.700 -0.095 0.000 0.990 214 T CA -0.384 61.663 62.100 -0.089 0.000 0.976 214 T CB 1.150 69.978 68.868 -0.067 0.000 0.970 214 T HN 0.283 nan 8.240 nan 0.000 0.438 215 L N 4.266 125.434 121.223 -0.092 0.000 2.342 215 L HA 0.648 4.915 4.340 -0.122 0.000 0.276 215 L C 0.340 177.160 176.870 -0.084 0.000 0.997 215 L CA -0.755 54.017 54.840 -0.112 0.000 0.838 215 L CB 1.646 43.633 42.059 -0.121 0.000 1.224 215 L HN 0.757 nan 8.230 nan 0.000 0.416 216 T N -2.102 112.404 114.554 -0.080 0.000 2.906 216 T HA 0.599 4.876 4.350 -0.122 0.000 0.295 216 T C -1.183 173.513 174.700 -0.008 0.000 1.075 216 T CA -0.710 61.390 62.100 0.000 0.000 1.005 216 T CB 1.812 70.699 68.868 0.031 0.000 1.136 216 T HN 0.366 nan 8.240 nan 0.000 0.498 217 W N 0.619 121.995 121.300 0.126 0.000 2.606 217 W HA 0.618 5.205 4.660 -0.122 0.000 0.332 217 W C 0.034 176.658 176.519 0.174 0.000 1.052 217 W CA -0.593 56.859 57.345 0.179 0.000 1.223 217 W CB 2.091 31.651 29.460 0.167 0.000 1.383 217 W HN 0.662 nan 8.180 nan 0.000 0.524 218 Q N 2.372 122.491 119.800 0.533 0.000 2.394 218 Q HA 0.486 4.753 4.340 -0.122 0.000 0.273 218 Q C -0.885 175.206 176.000 0.151 0.000 1.089 218 Q CA -1.273 54.697 55.803 0.278 0.000 0.812 218 Q CB 3.075 31.940 28.738 0.211 0.000 1.353 218 Q HN 0.365 nan 8.270 nan 0.000 0.438 219 R N 1.964 122.412 120.500 -0.086 0.000 2.409 219 R HA 0.159 4.426 4.340 -0.122 0.000 0.313 219 R C -1.036 175.142 176.300 -0.203 0.000 0.953 219 R CA -0.147 55.691 56.100 -0.437 0.000 0.849 219 R CB 0.651 30.587 30.300 -0.607 0.000 1.171 219 R HN 0.686 nan 8.270 nan 0.000 0.458 220 D N 3.591 123.898 120.400 -0.154 0.000 2.751 220 D HA -0.192 4.375 4.640 -0.122 0.000 0.233 220 D C 0.696 176.981 176.300 -0.025 0.000 1.149 220 D CA 1.784 55.746 54.000 -0.064 0.000 0.682 220 D CB -1.067 39.691 40.800 -0.070 0.000 1.068 220 D HN 1.087 nan 8.370 nan 0.000 0.429 221 G N -0.357 108.447 108.800 0.007 0.000 2.162 221 G HA2 -0.345 3.542 3.960 -0.122 0.000 0.260 221 G HA3 -0.345 3.542 3.960 -0.122 0.000 0.260 221 G C -0.004 174.887 174.900 -0.015 0.000 0.976 221 G CA 0.678 45.787 45.100 0.014 0.000 0.655 221 G HN 0.530 nan 8.290 nan 0.000 0.533 222 E N 0.484 120.673 120.200 -0.019 0.000 2.216 222 E HA 0.464 4.741 4.350 -0.122 0.000 0.279 222 E C -0.335 176.269 176.600 0.007 0.000 0.997 222 E CA -0.782 55.607 56.400 -0.018 0.000 0.817 222 E CB 1.292 30.976 29.700 -0.026 0.000 1.096 222 E HN 0.288 nan 8.360 nan 0.000 0.393 223 D N 1.874 122.277 120.400 0.005 0.000 2.455 223 D HA -0.069 4.498 4.640 -0.122 0.000 0.241 223 D C -0.094 176.243 176.300 0.062 0.000 1.138 223 D CA 0.406 54.425 54.000 0.031 0.000 0.877 223 D CB 0.632 41.437 40.800 0.008 0.000 1.187 223 D HN 0.226 nan 8.370 nan 0.000 0.451 224 Q N 2.607 122.478 119.800 0.118 0.000 2.155 224 Q HA 0.079 4.346 4.340 -0.122 0.000 0.273 224 Q C 1.021 177.097 176.000 0.126 0.000 0.857 224 Q CA -0.076 55.806 55.803 0.131 0.000 1.116 224 Q CB 0.750 29.610 28.738 0.203 0.000 1.209 224 Q HN 0.559 nan 8.270 nan 0.000 0.460 225 T N 2.107 116.718 114.554 0.095 0.000 2.653 225 T HA -0.226 4.051 4.350 -0.122 0.000 0.268 225 T C 1.801 176.535 174.700 0.057 0.000 1.035 225 T CA 1.992 64.137 62.100 0.075 0.000 1.154 225 T CB 0.060 68.954 68.868 0.042 0.000 0.862 225 T HN 0.466 nan 8.240 nan 0.000 0.441 226 Q N 1.298 121.124 119.800 0.043 0.000 2.291 226 Q HA -0.138 4.129 4.340 -0.122 0.000 0.206 226 Q C 0.658 176.676 176.000 0.029 0.000 0.976 226 Q CA 1.761 57.581 55.803 0.029 0.000 0.875 226 Q CB -0.561 28.190 28.738 0.021 0.000 0.927 226 Q HN 0.537 nan 8.270 nan 0.000 0.450 227 D N 0.630 121.055 120.400 0.042 0.000 2.349 227 D HA 0.075 4.642 4.640 -0.122 0.000 0.214 227 D C -0.314 175.997 176.300 0.018 0.000 1.063 227 D CA 0.322 54.337 54.000 0.026 0.000 0.847 227 D CB 0.543 41.364 40.800 0.035 0.000 0.933 227 D HN 0.111 nan 8.370 nan 0.000 0.513 228 T N 0.431 115.018 114.554 0.055 0.000 2.909 228 T HA 0.192 4.469 4.350 -0.122 0.000 0.286 228 T C -0.184 174.553 174.700 0.061 0.000 1.002 228 T CA -0.564 61.585 62.100 0.082 0.000 1.074 228 T CB 1.851 70.830 68.868 0.185 0.000 0.984 228 T HN -0.048 nan 8.240 nan 0.000 0.495 229 E N 2.441 122.693 120.200 0.086 0.000 2.055 229 E HA 0.374 4.651 4.350 -0.122 0.000 0.274 229 E C -1.388 175.208 176.600 -0.006 0.000 0.949 229 E CA -0.627 55.807 56.400 0.057 0.000 0.775 229 E CB 0.473 30.263 29.700 0.149 0.000 1.097 229 E HN 0.308 nan 8.360 nan 0.000 0.404 230 L N 6.660 127.814 121.223 -0.116 0.000 2.294 230 L HA 0.300 4.567 4.340 -0.122 0.000 0.283 230 L C -0.585 176.057 176.870 -0.380 0.000 1.015 230 L CA -0.758 53.949 54.840 -0.221 0.000 0.831 230 L CB 1.311 43.310 42.059 -0.100 0.000 1.217 230 L HN 0.340 nan 8.230 nan 0.000 0.420 231 V N 1.615 121.103 119.914 -0.710 0.000 3.003 231 V HA 0.422 4.468 4.120 -0.122 0.000 0.305 231 V C 0.386 176.262 176.094 -0.363 0.000 1.078 231 V CA -0.735 61.182 62.300 -0.638 0.000 1.083 231 V CB 0.995 32.200 31.823 -1.029 0.000 1.039 231 V HN 0.905 nan 8.190 nan 0.000 0.481 232 E N 1.087 121.145 120.200 -0.236 0.000 2.383 232 E HA 0.161 4.438 4.350 -0.122 0.000 0.264 232 E C -0.200 176.351 176.600 -0.081 0.000 1.050 232 E CA -0.402 55.921 56.400 -0.129 0.000 0.896 232 E CB 0.733 30.380 29.700 -0.088 0.000 0.982 232 E HN 0.891 nan 8.360 nan 0.000 0.424 233 T N 4.459 119.005 114.554 -0.014 0.000 2.867 233 T HA 0.086 4.363 4.350 -0.122 0.000 0.297 233 T C -0.182 174.593 174.700 0.125 0.000 0.989 233 T CA 0.272 62.428 62.100 0.094 0.000 1.159 233 T CB 0.170 69.108 68.868 0.117 0.000 0.928 233 T HN 0.348 nan 8.240 nan 0.000 0.538 234 R N 4.224 124.821 120.500 0.162 0.000 2.664 234 R HA 0.479 4.746 4.340 -0.122 0.000 0.286 234 R C -2.589 173.802 176.300 0.152 0.000 0.967 234 R CA -2.126 54.060 56.100 0.143 0.000 0.933 234 R CB 1.086 31.436 30.300 0.085 0.000 1.146 234 R HN 0.364 nan 8.270 nan 0.000 0.468 235 P HA 0.103 nan 4.420 nan 0.000 0.286 235 P C -0.437 176.718 177.300 -0.242 0.000 1.269 235 P CA -0.187 62.703 63.100 -0.350 0.000 0.787 235 P CB 1.811 33.351 31.700 -0.266 0.000 0.920 236 A N 3.406 126.040 122.820 -0.311 0.000 2.066 236 A HA 0.233 4.480 4.320 -0.122 0.000 0.218 236 A C 1.684 179.186 177.584 -0.135 0.000 1.157 236 A CA 1.544 53.485 52.037 -0.159 0.000 0.670 236 A CB -1.300 17.613 19.000 -0.145 0.000 0.804 236 A HN 0.696 nan 8.150 nan 0.000 0.453 237 G N -0.285 108.402 108.800 -0.188 0.000 2.195 237 G HA2 -0.242 3.645 3.960 -0.122 0.000 0.224 237 G HA3 -0.242 3.645 3.960 -0.122 0.000 0.224 237 G C 0.269 175.100 174.900 -0.115 0.000 0.990 237 G CA 0.762 45.786 45.100 -0.128 0.000 0.639 237 G HN 0.842 nan 8.290 nan 0.000 0.514 238 D N -0.332 119.989 120.400 -0.132 0.000 2.462 238 D HA 0.452 5.019 4.640 -0.122 0.000 0.221 238 D C 1.597 177.834 176.300 -0.105 0.000 1.173 238 D CA 0.390 54.332 54.000 -0.097 0.000 0.831 238 D CB -0.231 40.525 40.800 -0.072 0.000 1.001 238 D HN 1.551 nan 8.370 nan 0.000 0.499 239 G N 0.072 108.781 108.800 -0.152 0.000 2.176 239 G HA2 -0.227 3.660 3.960 -0.122 0.000 0.232 239 G HA3 -0.227 3.660 3.960 -0.122 0.000 0.232 239 G C 0.416 175.269 174.900 -0.078 0.000 0.986 239 G CA 0.358 45.393 45.100 -0.108 0.000 0.643 239 G HN 0.834 nan 8.290 nan 0.000 0.522 240 T N -1.710 112.718 114.554 -0.210 0.000 2.940 240 T HA 0.840 5.117 4.350 -0.122 0.000 0.288 240 T C -0.297 174.064 174.700 -0.565 0.000 1.045 240 T CA -0.914 61.097 62.100 -0.148 0.000 1.018 240 T CB 2.456 71.279 68.868 -0.074 0.000 1.151 240 T HN 0.396 nan 8.240 nan 0.000 0.529 241 F N -0.170 119.500 119.950 -0.467 0.000 2.639 241 F HA 0.685 5.139 4.527 -0.122 0.000 0.339 241 F C 0.362 175.592 175.800 -0.951 0.000 1.071 241 F CA -0.924 56.682 58.000 -0.657 0.000 0.994 241 F CB 2.153 40.769 39.000 -0.641 0.000 1.341 241 F HN 0.622 nan 8.300 nan 0.000 0.498 242 Q N 0.638 120.297 119.800 -0.235 0.000 2.456 242 Q HA 0.649 4.916 4.340 -0.122 0.000 0.284 242 Q C -1.534 174.684 176.000 0.364 0.000 1.061 242 Q CA -1.340 54.543 55.803 0.133 0.000 0.799 242 Q CB 3.871 32.748 28.738 0.231 0.000 1.445 242 Q HN 0.531 nan 8.270 nan 0.000 0.411 243 K N 1.094 121.772 120.400 0.464 0.000 2.639 243 K HA 0.440 4.687 4.320 -0.122 0.000 0.279 243 K C -2.076 174.610 176.600 0.145 0.000 0.976 243 K CA -0.559 55.853 56.287 0.209 0.000 0.861 243 K CB 1.882 34.520 32.500 0.230 0.000 1.436 243 K HN 0.790 nan 8.250 nan 0.000 0.400 244 W N 0.718 121.901 121.300 -0.194 0.000 3.118 244 W HA 0.799 5.387 4.660 -0.121 0.000 0.328 244 W C -2.024 174.343 176.519 -0.253 0.000 1.239 244 W CA -1.024 56.073 57.345 -0.414 0.000 1.176 244 W CB 1.330 30.122 29.460 -1.114 0.000 1.433 244 W HN 0.696 nan 8.180 nan 0.000 0.562 245 A N 1.420 124.412 122.820 0.286 0.000 2.374 245 A HA 0.890 5.137 4.320 -0.122 0.000 0.305 245 A C -1.366 176.579 177.584 0.601 0.000 1.053 245 A CA -0.455 51.796 52.037 0.357 0.000 0.726 245 A CB 1.348 20.471 19.000 0.206 0.000 1.229 245 A HN 1.367 nan 8.150 nan 0.000 0.431 246 A N 1.204 124.323 122.820 0.497 0.000 2.435 246 A HA 0.870 5.117 4.320 -0.122 0.000 0.304 246 A C -0.555 176.984 177.584 -0.074 0.000 1.064 246 A CA -0.220 51.943 52.037 0.210 0.000 0.727 246 A CB 1.523 20.585 19.000 0.103 0.000 1.284 246 A HN 2.206 nan 8.150 nan 0.000 0.415 247 V N -0.630 119.010 119.914 -0.457 0.000 2.888 247 V HA 0.799 4.846 4.120 -0.122 0.000 0.309 247 V C -0.690 175.076 176.094 -0.547 0.000 1.114 247 V CA -0.841 61.136 62.300 -0.537 0.000 0.940 247 V CB 1.244 32.563 31.823 -0.841 0.000 1.021 247 V HN 0.700 nan 8.190 nan 0.000 0.426 248 V N 4.354 124.036 119.914 -0.386 0.000 2.394 248 V HA 0.730 4.777 4.120 -0.122 0.000 0.282 248 V C 0.251 176.114 176.094 -0.386 0.000 1.031 248 V CA 0.020 62.112 62.300 -0.348 0.000 0.881 248 V CB 1.410 33.111 31.823 -0.203 0.000 0.982 248 V HN 1.161 nan 8.190 nan 0.000 0.451 249 V N 3.650 123.297 119.914 -0.445 0.000 3.074 249 V HA 0.776 4.823 4.120 -0.122 0.000 0.314 249 V C -2.924 173.056 176.094 -0.190 0.000 1.117 249 V CA -3.030 59.030 62.300 -0.400 0.000 1.014 249 V CB 2.231 33.582 31.823 -0.787 0.000 1.057 249 V HN 0.644 nan 8.190 nan 0.000 0.438 250 P HA 0.270 nan 4.420 nan 0.000 0.271 250 P C -0.225 177.085 177.300 0.016 0.000 1.220 250 P CA 0.285 63.389 63.100 0.007 0.000 0.768 250 P CB 0.546 32.278 31.700 0.053 0.000 0.848 251 S N 2.583 118.302 115.700 0.033 0.000 2.544 251 S HA 0.302 4.699 4.470 -0.122 0.000 0.290 251 S C 1.607 176.260 174.600 0.089 0.000 1.276 251 S CA 1.059 59.291 58.200 0.053 0.000 1.075 251 S CB -0.538 62.687 63.200 0.041 0.000 0.849 251 S HN 0.912 nan 8.310 nan 0.000 0.494 252 G N 2.509 111.374 108.800 0.108 0.000 2.213 252 G HA2 -0.196 3.690 3.960 -0.122 0.000 0.226 252 G HA3 -0.196 3.690 3.960 -0.122 0.000 0.226 252 G C 0.479 175.455 174.900 0.127 0.000 0.992 252 G CA -0.167 45.002 45.100 0.115 0.000 0.632 252 G HN 0.590 nan 8.290 nan 0.000 0.511 253 Q N 0.054 119.935 119.800 0.135 0.000 2.198 253 Q HA 0.287 4.554 4.340 -0.122 0.000 0.209 253 Q C 1.732 177.891 176.000 0.265 0.000 0.848 253 Q CA 0.526 56.437 55.803 0.180 0.000 0.974 253 Q CB 0.561 29.413 28.738 0.190 0.000 1.115 253 Q HN 0.656 nan 8.270 nan 0.000 0.494 254 E N 1.582 121.913 120.200 0.218 0.000 2.097 254 E HA -0.271 4.006 4.350 -0.122 0.000 0.196 254 E C 1.896 178.716 176.600 0.366 0.000 1.000 254 E CA 1.819 58.373 56.400 0.257 0.000 0.804 254 E CB -0.162 29.722 29.700 0.307 0.000 0.740 254 E HN 0.528 nan 8.360 nan 0.000 0.454 255 Q N 0.635 120.610 119.800 0.292 0.000 2.308 255 Q HA -0.190 4.077 4.340 -0.122 0.000 0.209 255 Q C 1.699 177.827 176.000 0.215 0.000 0.985 255 Q CA 1.430 57.375 55.803 0.237 0.000 0.881 255 Q CB -0.230 28.605 28.738 0.162 0.000 0.917 255 Q HN 0.178 nan 8.270 nan 0.000 0.443 256 R N -0.735 119.894 120.500 0.214 0.000 2.276 256 R HA 0.073 4.340 4.340 -0.122 0.000 0.203 256 R C -0.236 176.075 176.300 0.018 0.000 1.017 256 R CA 0.253 56.398 56.100 0.076 0.000 1.010 256 R CB 0.171 30.454 30.300 -0.028 0.000 0.900 256 R HN 0.251 nan 8.270 nan 0.000 0.469 257 Y N 0.287 120.691 120.300 0.174 0.000 2.334 257 Y HA 0.238 4.715 4.550 -0.122 0.000 0.328 257 Y C 0.594 176.733 175.900 0.398 0.000 1.130 257 Y CA -0.639 57.625 58.100 0.273 0.000 1.163 257 Y CB 1.776 40.339 38.460 0.172 0.000 1.207 257 Y HN -0.127 nan 8.280 nan 0.000 0.471 258 T N -0.823 114.077 114.554 0.576 0.000 2.916 258 T HA 0.427 4.704 4.350 -0.122 0.000 0.298 258 T C -1.115 173.603 174.700 0.030 0.000 1.031 258 T CA -0.869 61.392 62.100 0.267 0.000 0.993 258 T CB 0.883 69.801 68.868 0.084 0.000 1.045 258 T HN 0.804 nan 8.240 nan 0.000 0.454 259 c N 4.689 122.994 118.600 -0.492 0.000 2.330 259 c HA 0.594 5.091 4.570 -0.122 0.000 0.344 259 c C -0.254 173.473 174.090 -0.604 0.000 1.273 259 c CA -0.335 55.472 56.329 -0.870 0.000 1.879 259 c CB -0.876 40.877 42.510 -1.262 0.000 2.376 259 c HN 0.994 nan 8.230 nan 0.000 0.534 260 H N 4.351 123.252 119.070 -0.281 0.000 2.481 260 H HA 0.517 4.999 4.556 -0.122 0.000 0.333 260 H C -0.785 174.446 175.328 -0.162 0.000 1.066 260 H CA -0.313 55.639 56.048 -0.159 0.000 1.209 260 H CB 1.838 31.544 29.762 -0.094 0.000 1.445 260 H HN 0.529 nan 8.280 nan 0.000 0.488 261 V N 4.089 123.972 119.914 -0.052 0.000 2.444 261 V HA 0.221 4.268 4.120 -0.122 0.000 0.294 261 V C -0.217 175.857 176.094 -0.034 0.000 1.022 261 V CA -0.773 61.483 62.300 -0.074 0.000 0.850 261 V CB 1.811 33.572 31.823 -0.104 0.000 0.992 261 V HN 0.723 nan 8.190 nan 0.000 0.426 262 Q N 3.845 123.622 119.800 -0.038 0.000 2.333 262 Q HA 0.622 4.889 4.340 -0.122 0.000 0.267 262 Q C -1.008 174.994 176.000 0.003 0.000 1.012 262 Q CA -0.527 55.265 55.803 -0.018 0.000 0.824 262 Q CB 2.244 30.962 28.738 -0.033 0.000 1.290 262 Q HN 0.826 nan 8.270 nan 0.000 0.449 263 H N 1.269 120.279 119.070 -0.099 0.000 3.123 263 H HA 0.014 4.497 4.556 -0.121 0.000 0.346 263 H C -0.091 175.206 175.328 -0.053 0.000 1.138 263 H CA -0.151 55.832 56.048 -0.108 0.000 1.273 263 H CB 1.828 31.496 29.762 -0.156 0.000 1.926 263 H HN 0.899 nan 8.280 nan 0.000 0.524 264 E N 2.587 122.495 120.200 -0.487 0.000 2.187 264 E HA -0.145 4.132 4.350 -0.122 0.000 0.199 264 E C 1.474 178.078 176.600 0.006 0.000 1.004 264 E CA 1.860 58.112 56.400 -0.247 0.000 0.813 264 E CB -0.257 29.240 29.700 -0.339 0.000 0.736 264 E HN 0.752 nan 8.360 nan 0.000 0.468 265 G N 0.179 109.157 108.800 0.296 0.000 2.650 265 G HA2 0.019 3.906 3.960 -0.122 0.000 0.214 265 G HA3 0.019 3.906 3.960 -0.122 0.000 0.214 265 G C 0.480 175.501 174.900 0.203 0.000 1.136 265 G CA -0.220 45.069 45.100 0.316 0.000 0.789 265 G HN 0.100 nan 8.290 nan 0.000 0.536 266 L N 1.708 123.040 121.223 0.183 0.000 2.281 266 L HA 0.242 4.509 4.340 -0.122 0.000 0.285 266 L C -0.729 176.178 176.870 0.062 0.000 1.074 266 L CA -1.648 53.251 54.840 0.098 0.000 0.817 266 L CB 1.908 44.014 42.059 0.078 0.000 1.168 266 L HN -0.014 nan 8.230 nan 0.000 0.434 267 P HA -0.058 nan 4.420 nan 0.000 0.221 267 P C -0.174 177.141 177.300 0.025 0.000 1.150 267 P CA 1.146 64.267 63.100 0.035 0.000 0.800 267 P CB 0.424 32.144 31.700 0.032 0.000 0.787 268 K N -0.385 120.030 120.400 0.025 0.000 2.498 268 K HA 0.461 4.708 4.320 -0.122 0.000 0.254 268 K C -2.888 173.725 176.600 0.021 0.000 0.933 268 K CA -2.397 53.902 56.287 0.020 0.000 0.806 268 K CB 1.471 33.982 32.500 0.017 0.000 1.301 268 K HN -0.199 nan 8.250 nan 0.000 0.432 269 P HA 0.169 nan 4.420 nan 0.000 0.269 269 P C -0.398 176.912 177.300 0.016 0.000 1.215 269 P CA -0.161 62.953 63.100 0.023 0.000 0.780 269 P CB 0.502 32.224 31.700 0.037 0.000 0.898 270 L N 1.715 122.935 121.223 -0.005 0.000 2.343 270 L HA 0.463 4.730 4.340 -0.122 0.000 0.275 270 L C 0.304 177.114 176.870 -0.101 0.000 1.056 270 L CA -0.177 54.639 54.840 -0.040 0.000 0.804 270 L CB 1.283 43.313 42.059 -0.049 0.000 1.203 270 L HN 0.272 nan 8.230 nan 0.000 0.440 271 T N 3.951 118.419 114.554 -0.143 0.000 2.892 271 T HA 0.480 4.757 4.350 -0.122 0.000 0.311 271 T C -0.498 174.071 174.700 -0.218 0.000 1.033 271 T CA -0.473 61.435 62.100 -0.319 0.000 0.991 271 T CB 0.851 69.588 68.868 -0.219 0.000 0.981 271 T HN 0.121 nan 8.240 nan 0.000 0.457 272 L N 3.836 124.908 121.223 -0.251 0.000 2.334 272 L HA 0.733 5.000 4.340 -0.122 0.000 0.272 272 L C 0.407 177.255 176.870 -0.038 0.000 1.020 272 L CA -0.775 53.996 54.840 -0.115 0.000 0.812 272 L CB 1.573 43.573 42.059 -0.098 0.000 1.264 272 L HN 0.722 nan 8.230 nan 0.000 0.439 273 R N 1.261 121.806 120.500 0.076 0.000 2.584 273 R HA 0.298 4.565 4.340 -0.122 0.000 0.276 273 R C -1.065 175.386 176.300 0.251 0.000 1.046 273 R CA -0.787 55.434 56.100 0.202 0.000 0.906 273 R CB 1.506 31.895 30.300 0.149 0.000 1.215 273 R HN 0.676 nan 8.270 nan 0.000 0.449 274 W N 4.544 125.963 121.300 0.199 0.000 2.264 274 W HA 0.084 4.670 4.660 -0.122 0.000 0.331 274 W C -1.156 175.434 176.519 0.118 0.000 1.364 274 W CA 0.896 58.345 57.345 0.173 0.000 1.253 274 W CB 0.894 30.486 29.460 0.220 0.000 1.215 274 W HN 0.697 nan 8.180 nan 0.000 0.561 275 E N 0.000 119.656 120.200 -0.907 0.000 2.725 275 E HA 0.000 4.277 4.350 -0.122 0.000 0.291 275 E CA 0.000 55.967 56.400 -0.722 0.000 0.976 275 E CB 0.000 29.483 29.700 -0.362 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440