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 3dx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.767 174.900 -0.222 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N 1.085 116.602 115.700 -0.305 0.000 2.585 2 S HA 0.783 5.250 4.470 -0.004 0.000 0.277 2 S C -0.904 173.396 174.600 -0.499 0.000 1.241 2 S CA -0.442 57.606 58.200 -0.253 0.000 1.041 2 S CB 0.922 64.044 63.200 -0.129 0.000 0.987 2 S HN 0.500 nan 8.310 nan 0.000 0.512 3 H N 0.275 119.347 119.070 0.003 0.000 2.980 3 H HA 0.591 5.145 4.556 -0.004 0.000 0.367 3 H C -0.674 174.670 175.328 0.026 0.000 1.206 3 H CA -0.640 55.415 56.048 0.011 0.000 1.126 3 H CB 2.007 31.767 29.762 -0.003 0.000 1.838 3 H HN 0.700 nan 8.280 nan 0.000 0.552 4 S N 1.215 117.020 115.700 0.176 0.000 2.570 4 S HA 0.664 5.131 4.470 -0.004 0.000 0.286 4 S C -0.538 174.142 174.600 0.132 0.000 1.099 4 S CA -0.939 57.335 58.200 0.123 0.000 0.913 4 S CB 2.710 65.951 63.200 0.068 0.000 1.085 4 S HN 0.606 nan 8.310 nan 0.000 0.480 5 M N 2.376 122.040 119.600 0.107 0.000 2.326 5 M HA 0.626 5.103 4.480 -0.004 0.000 0.306 5 M C -1.626 174.678 176.300 0.007 0.000 1.054 5 M CA -0.388 54.977 55.300 0.109 0.000 0.922 5 M CB 1.528 34.208 32.600 0.134 0.000 1.632 5 M HN 0.752 nan 8.290 nan 0.000 0.436 6 R N 3.680 124.138 120.500 -0.069 0.000 2.621 6 R HA 0.444 4.781 4.340 -0.004 0.000 0.284 6 R C -2.131 173.848 176.300 -0.534 0.000 0.998 6 R CA -0.535 55.358 56.100 -0.344 0.000 0.895 6 R CB 1.884 31.952 30.300 -0.387 0.000 1.195 6 R HN 0.735 nan 8.270 nan 0.000 0.450 7 Y N 1.611 121.550 120.300 -0.602 0.000 2.409 7 Y HA 0.514 5.062 4.550 -0.005 0.000 0.339 7 Y C -0.202 175.355 175.900 -0.570 0.000 1.033 7 Y CA -0.584 57.274 58.100 -0.403 0.000 1.094 7 Y CB 1.624 39.830 38.460 -0.423 0.000 1.210 7 Y HN 0.365 nan 8.280 nan 0.000 0.456 8 F N 2.809 122.902 119.950 0.237 0.000 2.507 8 F HA 0.422 4.947 4.527 -0.003 0.000 0.328 8 F C -1.098 174.884 175.800 0.302 0.000 1.136 8 F CA -1.186 56.923 58.000 0.183 0.000 0.930 8 F CB 0.888 39.972 39.000 0.139 0.000 1.166 8 F HN 0.294 nan 8.300 nan 0.000 0.436 9 Y N 1.106 121.493 120.300 0.145 0.000 2.387 9 Y HA 0.597 5.144 4.550 -0.005 0.000 0.336 9 Y C 0.231 176.079 175.900 -0.086 0.000 1.067 9 Y CA -1.879 56.156 58.100 -0.108 0.000 1.114 9 Y CB 2.013 40.395 38.460 -0.129 0.000 1.208 9 Y HN 0.386 nan 8.280 nan 0.000 0.458 10 T N 2.481 116.990 114.554 -0.076 0.000 2.881 10 T HA 0.724 5.071 4.350 -0.004 0.000 0.291 10 T C -0.720 173.961 174.700 -0.032 0.000 0.990 10 T CA -0.683 61.413 62.100 -0.006 0.000 0.976 10 T CB 1.102 69.972 68.868 0.002 0.000 0.970 10 T HN 0.678 nan 8.240 nan 0.000 0.438 11 A N 4.183 127.080 122.820 0.128 0.000 2.304 11 A HA 0.844 5.162 4.320 -0.004 0.000 0.314 11 A C -0.461 177.238 177.584 0.192 0.000 1.187 11 A CA -0.757 51.427 52.037 0.246 0.000 0.810 11 A CB 0.911 20.155 19.000 0.408 0.000 1.183 11 A HN 0.868 nan 8.150 nan 0.000 0.487 12 M N 3.876 123.569 119.600 0.155 0.000 2.151 12 M HA 0.394 4.871 4.480 -0.004 0.000 0.290 12 M C -0.087 176.278 176.300 0.109 0.000 0.965 12 M CA -0.344 55.022 55.300 0.110 0.000 0.930 12 M CB 1.538 34.175 32.600 0.061 0.000 1.560 12 M HN 0.823 nan 8.290 nan 0.000 0.438 13 S N 5.007 120.778 115.700 0.119 0.000 2.603 13 S HA 0.624 5.091 4.470 -0.004 0.000 0.268 13 S C -0.253 174.383 174.600 0.061 0.000 1.317 13 S CA -0.613 57.650 58.200 0.105 0.000 1.012 13 S CB 0.813 64.099 63.200 0.144 0.000 0.926 13 S HN 0.896 nan 8.310 nan 0.000 0.539 14 R N -0.602 119.929 120.500 0.052 0.000 2.837 14 R HA 0.344 4.682 4.340 -0.004 0.000 0.245 14 R C -3.458 172.859 176.300 0.029 0.000 1.712 14 R CA -1.477 54.639 56.100 0.027 0.000 1.539 14 R CB -0.225 30.089 30.300 0.022 0.000 1.490 14 R HN 0.342 nan 8.270 nan 0.000 0.667 15 P HA 0.022 nan 4.420 nan 0.000 0.262 15 P C 0.968 178.281 177.300 0.022 0.000 1.182 15 P CA 1.738 64.858 63.100 0.034 0.000 0.761 15 P CB 0.905 32.629 31.700 0.040 0.000 0.795 16 G N 3.229 112.042 108.800 0.021 0.000 2.199 16 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.254 16 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.254 16 G C 0.594 175.502 174.900 0.013 0.000 0.982 16 G CA -0.248 44.861 45.100 0.015 0.000 0.632 16 G HN 0.579 nan 8.290 nan 0.000 0.529 17 R N 0.162 120.671 120.500 0.015 0.000 2.727 17 R HA 0.500 4.837 4.340 -0.004 0.000 0.410 17 R C 1.062 177.373 176.300 0.018 0.000 1.101 17 R CA 0.340 56.448 56.100 0.013 0.000 1.045 17 R CB 0.624 30.930 30.300 0.010 0.000 1.380 17 R HN 1.477 nan 8.270 nan 0.000 0.587 18 G N 1.145 109.958 108.800 0.021 0.000 2.660 18 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.215 18 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.215 18 G C -0.691 174.230 174.900 0.034 0.000 1.345 18 G CA -0.831 44.283 45.100 0.024 0.000 0.877 18 G HN 0.160 nan 8.290 nan 0.000 0.549 19 E N 1.062 121.285 120.200 0.038 0.000 2.349 19 E HA 0.421 4.769 4.350 -0.004 0.000 0.262 19 E C -2.008 174.632 176.600 0.067 0.000 1.088 19 E CA -1.368 55.062 56.400 0.050 0.000 0.899 19 E CB 0.350 30.078 29.700 0.047 0.000 1.044 19 E HN 0.260 nan 8.360 nan 0.000 0.420 20 P HA -0.020 nan 4.420 nan 0.000 0.264 20 P C -0.098 177.283 177.300 0.135 0.000 1.183 20 P CA 0.413 63.580 63.100 0.112 0.000 0.763 20 P CB 0.408 32.191 31.700 0.139 0.000 0.807 21 R N 3.043 123.618 120.500 0.125 0.000 2.490 21 R HA 0.417 4.754 4.340 -0.004 0.000 0.280 21 R C -1.105 175.323 176.300 0.213 0.000 1.077 21 R CA -0.316 55.864 56.100 0.133 0.000 1.065 21 R CB 0.142 30.484 30.300 0.071 0.000 1.003 21 R HN 0.364 nan 8.270 nan 0.000 0.470 22 F N 5.734 125.730 119.950 0.076 0.000 2.507 22 F HA 0.506 5.031 4.527 -0.004 0.000 0.328 22 F C -1.287 174.589 175.800 0.125 0.000 1.136 22 F CA -0.763 57.284 58.000 0.078 0.000 0.930 22 F CB 1.019 40.067 39.000 0.080 0.000 1.166 22 F HN 0.335 nan 8.300 nan 0.000 0.436 23 I N 4.978 125.202 120.570 -0.578 0.000 2.545 23 I HA 0.431 4.598 4.170 -0.004 0.000 0.292 23 I C -0.697 175.085 176.117 -0.559 0.000 1.040 23 I CA -0.515 60.574 61.300 -0.352 0.000 1.068 23 I CB 2.502 40.411 38.000 -0.151 0.000 1.251 23 I HN 0.502 nan 8.210 nan 0.000 0.424 24 T N 5.346 119.770 114.554 -0.217 0.000 2.841 24 T HA 0.605 4.952 4.350 -0.004 0.000 0.283 24 T C -0.622 174.161 174.700 0.139 0.000 1.000 24 T CA -0.560 61.525 62.100 -0.025 0.000 0.977 24 T CB 1.914 70.778 68.868 -0.006 0.000 0.979 24 T HN 0.402 nan 8.240 nan 0.000 0.446 25 V N 0.322 120.383 119.914 0.244 0.000 2.735 25 V HA 1.048 5.165 4.120 -0.004 0.000 0.310 25 V C 0.044 176.304 176.094 0.277 0.000 1.061 25 V CA -0.908 61.505 62.300 0.187 0.000 0.913 25 V CB 1.761 33.683 31.823 0.165 0.000 1.005 25 V HN 0.974 nan 8.190 nan 0.000 0.428 26 G N 2.074 110.827 108.800 -0.079 0.000 2.452 26 G HA2 0.700 4.658 3.960 -0.004 0.000 0.324 26 G HA3 0.700 4.658 3.960 -0.004 0.000 0.324 26 G C -1.855 172.894 174.900 -0.251 0.000 1.214 26 G CA -0.669 44.220 45.100 -0.352 0.000 0.947 26 G HN 0.696 nan 8.290 nan 0.000 0.478 27 Y N 0.416 120.834 120.300 0.196 0.000 2.462 27 Y HA 0.504 5.052 4.550 -0.004 0.000 0.346 27 Y C -0.062 176.125 175.900 0.478 0.000 0.976 27 Y CA -0.853 57.510 58.100 0.438 0.000 1.044 27 Y CB 2.951 41.627 38.460 0.360 0.000 1.230 27 Y HN 0.353 nan 8.280 nan 0.000 0.455 28 V N 4.295 124.562 119.914 0.589 0.000 2.370 28 V HA 0.236 4.353 4.120 -0.004 0.000 0.283 28 V C -0.155 176.163 176.094 0.373 0.000 1.023 28 V CA -0.719 61.775 62.300 0.323 0.000 0.857 28 V CB 0.861 32.737 31.823 0.090 0.000 0.985 28 V HN 0.979 nan 8.190 nan 0.000 0.443 29 D N 3.379 123.957 120.400 0.297 0.000 3.574 29 D HA -0.246 4.392 4.640 -0.004 0.000 0.153 29 D C 0.479 176.966 176.300 0.311 0.000 0.965 29 D CA 1.826 55.979 54.000 0.255 0.000 1.047 29 D CB -0.274 40.694 40.800 0.281 0.000 0.492 29 D HN 0.717 nan 8.370 nan 0.000 0.492 30 D N 0.738 121.343 120.400 0.342 0.000 2.491 30 D HA 0.146 4.784 4.640 -0.004 0.000 0.228 30 D C -0.311 176.430 176.300 0.735 0.000 1.183 30 D CA 0.370 54.631 54.000 0.436 0.000 0.827 30 D CB 0.159 41.075 40.800 0.194 0.000 0.989 30 D HN 0.042 nan 8.370 nan 0.000 0.494 31 T N 1.495 116.468 114.554 0.698 0.000 2.809 31 T HA 0.250 4.598 4.350 -0.004 0.000 0.296 31 T C 0.021 174.920 174.700 0.332 0.000 1.015 31 T CA -0.625 61.790 62.100 0.525 0.000 0.954 31 T CB 1.675 70.840 68.868 0.496 0.000 0.950 31 T HN -0.008 nan 8.240 nan 0.000 0.450 32 L N 5.268 126.457 121.223 -0.057 0.000 2.462 32 L HA 0.353 4.690 4.340 -0.004 0.000 0.272 32 L C 0.377 177.169 176.870 -0.129 0.000 1.166 32 L CA 0.371 54.885 54.840 -0.544 0.000 0.880 32 L CB -0.220 41.510 42.059 -0.549 0.000 1.142 32 L HN 0.756 nan 8.230 nan 0.000 0.473 33 F N 3.903 123.695 119.950 -0.265 0.000 2.789 33 F HA 0.621 5.146 4.527 -0.004 0.000 0.320 33 F C -0.352 175.338 175.800 -0.184 0.000 1.079 33 F CA -0.451 57.364 58.000 -0.310 0.000 1.205 33 F CB 0.247 38.987 39.000 -0.434 0.000 1.046 33 F HN 0.171 nan 8.300 nan 0.000 0.586 34 V N 1.588 121.110 119.914 -0.653 0.000 3.048 34 V HA 0.632 4.750 4.120 -0.004 0.000 0.303 34 V C -1.294 174.694 176.094 -0.176 0.000 1.214 34 V CA -0.877 61.238 62.300 -0.308 0.000 0.984 34 V CB 2.599 34.250 31.823 -0.286 0.000 1.054 34 V HN 0.448 nan 8.190 nan 0.000 0.430 35 R N 2.515 123.009 120.500 -0.010 0.000 2.774 35 R HA 0.851 5.188 4.340 -0.004 0.000 0.272 35 R C -1.805 174.590 176.300 0.159 0.000 1.000 35 R CA -0.663 55.460 56.100 0.038 0.000 0.906 35 R CB 1.664 31.947 30.300 -0.029 0.000 1.227 35 R HN 0.558 nan 8.270 nan 0.000 0.468 36 F N 0.891 120.835 119.950 -0.011 0.000 2.596 36 F HA 0.527 5.051 4.527 -0.005 0.000 0.311 36 F C -1.826 173.956 175.800 -0.030 0.000 1.116 36 F CA -0.591 57.412 58.000 0.005 0.000 0.957 36 F CB 2.506 41.531 39.000 0.042 0.000 1.250 36 F HN 0.735 nan 8.300 nan 0.000 0.444 37 D N 2.571 122.557 120.400 -0.690 0.000 2.686 37 D HA 0.191 4.829 4.640 -0.004 0.000 0.249 37 D C 0.409 176.341 176.300 -0.613 0.000 1.260 37 D CA 0.035 53.779 54.000 -0.426 0.000 0.910 37 D CB 2.085 42.744 40.800 -0.236 0.000 1.323 37 D HN 0.517 nan 8.370 nan 0.000 0.561 38 S N 2.377 117.918 115.700 -0.264 0.000 2.469 38 S HA -0.153 4.314 4.470 -0.004 0.000 0.238 38 S C 1.018 175.568 174.600 -0.083 0.000 0.998 38 S CA 0.757 58.909 58.200 -0.080 0.000 0.957 38 S CB 0.069 63.412 63.200 0.238 0.000 0.764 38 S HN 0.386 nan 8.310 nan 0.000 0.514 39 D N 2.108 122.454 120.400 -0.090 0.000 2.363 39 D HA 0.380 5.017 4.640 -0.004 0.000 0.220 39 D C 0.997 177.241 176.300 -0.093 0.000 0.994 39 D CA 0.576 54.537 54.000 -0.065 0.000 0.890 39 D CB -0.136 40.636 40.800 -0.046 0.000 0.906 39 D HN 0.621 nan 8.370 nan 0.000 0.530 40 A N 0.260 122.986 122.820 -0.156 0.000 2.310 40 A HA 0.303 4.620 4.320 -0.004 0.000 0.260 40 A C 1.832 179.353 177.584 -0.104 0.000 1.112 40 A CA 0.318 52.267 52.037 -0.145 0.000 0.804 40 A CB -0.047 18.827 19.000 -0.210 0.000 1.081 40 A HN 0.253 nan 8.150 nan 0.000 0.499 41 T N -0.706 113.797 114.554 -0.084 0.000 2.176 41 T HA -0.329 4.018 4.350 -0.004 0.000 0.197 41 T C 1.143 175.817 174.700 -0.042 0.000 1.683 41 T CA 2.647 64.713 62.100 -0.057 0.000 1.094 41 T CB -1.042 67.794 68.868 -0.053 0.000 0.846 41 T HN 2.238 nan 8.240 nan 0.000 0.404 42 S N 0.282 115.962 115.700 -0.034 0.000 3.619 42 S HA -0.073 4.394 4.470 -0.004 0.000 0.287 42 S C -2.818 171.744 174.600 -0.063 0.000 1.222 42 S CA 0.214 58.392 58.200 -0.037 0.000 0.821 42 S CB -1.711 61.462 63.200 -0.044 0.000 0.985 42 S HN 0.640 nan 8.310 nan 0.000 0.611 43 P HA 0.402 nan 4.420 nan 0.000 0.271 43 P C -0.064 177.251 177.300 0.025 0.000 1.226 43 P CA 0.244 63.227 63.100 -0.195 0.000 0.765 43 P CB 0.364 31.914 31.700 -0.250 0.000 0.835 44 R N 1.194 121.704 120.500 0.017 0.000 2.710 44 R HA 0.523 4.861 4.340 -0.004 0.000 0.270 44 R C -0.961 175.545 176.300 0.343 0.000 1.021 44 R CA -1.257 54.997 56.100 0.256 0.000 0.889 44 R CB 1.096 31.476 30.300 0.132 0.000 1.243 44 R HN 0.032 nan 8.270 nan 0.000 0.464 45 K N 1.767 122.440 120.400 0.456 0.000 2.416 45 K HA 0.100 4.417 4.320 -0.004 0.000 0.283 45 K C -0.656 176.117 176.600 0.287 0.000 1.037 45 K CA 0.387 56.944 56.287 0.450 0.000 0.995 45 K CB 0.818 33.624 32.500 0.510 0.000 0.938 45 K HN 0.558 nan 8.250 nan 0.000 0.475 46 E N 3.908 124.198 120.200 0.149 0.000 2.238 46 E HA 0.291 4.638 4.350 -0.004 0.000 0.267 46 E C -2.411 174.143 176.600 -0.076 0.000 0.887 46 E CA -2.158 54.176 56.400 -0.109 0.000 0.769 46 E CB 2.028 31.663 29.700 -0.109 0.000 1.187 46 E HN 0.317 nan 8.360 nan 0.000 0.416 47 P HA 0.099 nan 4.420 nan 0.000 0.271 47 P C -0.222 177.003 177.300 -0.125 0.000 1.216 47 P CA -0.245 62.809 63.100 -0.076 0.000 0.776 47 P CB 0.991 32.583 31.700 -0.181 0.000 0.881 48 R N 0.790 121.208 120.500 -0.136 0.000 2.549 48 R HA 0.477 4.814 4.340 -0.004 0.000 0.344 48 R C 0.112 176.290 176.300 -0.203 0.000 0.979 48 R CA -0.248 55.756 56.100 -0.160 0.000 1.140 48 R CB 0.770 30.977 30.300 -0.155 0.000 1.377 48 R HN 0.544 nan 8.270 nan 0.000 0.541 49 A N 1.472 124.093 122.820 -0.332 0.000 2.449 49 A HA 0.593 4.911 4.320 -0.004 0.000 0.302 49 A C -2.098 175.156 177.584 -0.549 0.000 1.048 49 A CA -1.275 50.458 52.037 -0.506 0.000 0.708 49 A CB 1.956 20.409 19.000 -0.912 0.000 1.274 49 A HN -0.193 nan 8.150 nan 0.000 0.410 50 P HA -0.146 nan 4.420 nan 0.000 0.216 50 P C 1.366 178.586 177.300 -0.132 0.000 1.150 50 P CA 1.514 64.512 63.100 -0.170 0.000 0.837 50 P CB -0.185 31.492 31.700 -0.039 0.000 0.786 51 W N -0.508 120.794 121.300 0.004 0.000 2.525 51 W HA 0.013 4.670 4.660 -0.005 0.000 0.259 51 W C 1.379 177.889 176.519 -0.015 0.000 1.253 51 W CA -0.169 57.170 57.345 -0.010 0.000 1.262 51 W CB -1.456 27.984 29.460 -0.033 0.000 1.122 51 W HN -0.130 nan 8.180 nan 0.000 0.607 52 I N 1.811 122.198 120.570 -0.305 0.000 3.059 52 I HA -0.083 4.085 4.170 -0.004 0.000 0.270 52 I C 2.147 178.336 176.117 0.121 0.000 1.238 52 I CA 1.014 62.232 61.300 -0.136 0.000 1.478 52 I CB -0.345 37.502 38.000 -0.255 0.000 1.097 52 I HN -0.109 nan 8.210 nan 0.000 0.455 53 E N -0.116 120.134 120.200 0.084 0.000 2.333 53 E HA -0.253 4.095 4.350 -0.004 0.000 0.198 53 E C 1.824 178.526 176.600 0.169 0.000 1.007 53 E CA 0.730 57.215 56.400 0.142 0.000 0.845 53 E CB -0.117 29.593 29.700 0.016 0.000 0.766 53 E HN 0.638 nan 8.360 nan 0.000 0.507 54 Q N 0.711 120.585 119.800 0.125 0.000 2.291 54 Q HA -0.079 4.258 4.340 -0.004 0.000 0.205 54 Q C 0.251 176.304 176.000 0.088 0.000 0.970 54 Q CA 0.541 56.407 55.803 0.104 0.000 0.876 54 Q CB 0.118 28.916 28.738 0.099 0.000 0.935 54 Q HN 0.213 nan 8.270 nan 0.000 0.455 55 E N 0.893 121.113 120.200 0.032 0.000 2.392 55 E HA 0.125 4.473 4.350 -0.004 0.000 0.264 55 E C 0.248 176.922 176.600 0.124 0.000 1.024 55 E CA 0.161 56.474 56.400 -0.146 0.000 0.903 55 E CB 0.623 29.750 29.700 -0.954 0.000 0.963 55 E HN 0.202 nan 8.360 nan 0.000 0.432 56 G N 2.486 111.356 108.800 0.117 0.000 2.621 56 G HA2 0.181 4.138 3.960 -0.004 0.000 0.271 56 G HA3 0.181 4.138 3.960 -0.004 0.000 0.271 56 G C -1.621 173.481 174.900 0.336 0.000 1.236 56 G CA -0.976 44.252 45.100 0.213 0.000 0.958 56 G HN 0.280 nan 8.290 nan 0.000 0.512 57 P HA -0.061 nan 4.420 nan 0.000 0.218 57 P C 1.350 178.811 177.300 0.269 0.000 1.148 57 P CA 1.179 64.468 63.100 0.315 0.000 0.822 57 P CB 0.243 32.057 31.700 0.190 0.000 0.784 58 E N -1.523 118.792 120.200 0.192 0.000 2.077 58 E HA -0.219 4.128 4.350 -0.004 0.000 0.193 58 E C 1.975 178.650 176.600 0.124 0.000 0.989 58 E CA 1.070 57.552 56.400 0.137 0.000 0.800 58 E CB -1.233 28.531 29.700 0.106 0.000 0.746 58 E HN 0.336 nan 8.360 nan 0.000 0.452 59 Y N -0.384 119.901 120.300 -0.024 0.000 2.097 59 Y HA -0.298 4.249 4.550 -0.005 0.000 0.282 59 Y C 1.734 177.515 175.900 -0.200 0.000 1.152 59 Y CA 1.872 59.867 58.100 -0.175 0.000 1.136 59 Y CB -0.361 37.882 38.460 -0.361 0.000 0.975 59 Y HN 0.082 nan 8.280 nan 0.000 0.498 60 W N 0.710 122.198 121.300 0.312 0.000 2.388 60 W HA -0.152 4.505 4.660 -0.005 0.000 0.294 60 W C 2.185 178.749 176.519 0.075 0.000 1.212 60 W CA 0.981 58.447 57.345 0.201 0.000 1.271 60 W CB -0.390 29.195 29.460 0.209 0.000 1.126 60 W HN 0.078 nan 8.180 nan 0.000 0.535 61 D N -0.213 120.343 120.400 0.260 0.000 2.097 61 D HA -0.179 4.458 4.640 -0.004 0.000 0.195 61 D C 2.014 178.349 176.300 0.058 0.000 0.989 61 D CA 1.371 55.459 54.000 0.147 0.000 0.827 61 D CB -0.563 40.307 40.800 0.117 0.000 0.966 61 D HN 0.122 nan 8.370 nan 0.000 0.456 62 R N 0.718 121.215 120.500 -0.005 0.000 2.066 62 R HA -0.114 4.223 4.340 -0.004 0.000 0.232 62 R C 1.919 178.147 176.300 -0.120 0.000 1.131 62 R CA 1.115 57.172 56.100 -0.071 0.000 0.955 62 R CB 0.116 30.355 30.300 -0.102 0.000 0.851 62 R HN 0.037 nan 8.270 nan 0.000 0.432 63 E N -0.165 119.917 120.200 -0.196 0.000 2.110 63 E HA -0.143 4.204 4.350 -0.004 0.000 0.193 63 E C 1.942 178.497 176.600 -0.076 0.000 0.988 63 E CA 1.777 58.056 56.400 -0.200 0.000 0.804 63 E CB -0.234 29.274 29.700 -0.320 0.000 0.745 63 E HN 0.409 nan 8.360 nan 0.000 0.458 64 T N 1.250 115.826 114.554 0.038 0.000 2.737 64 T HA -0.183 4.165 4.350 -0.004 0.000 0.265 64 T C 1.894 176.569 174.700 -0.042 0.000 1.038 64 T CA 1.551 63.696 62.100 0.075 0.000 1.144 64 T CB -0.167 68.812 68.868 0.184 0.000 0.866 64 T HN 0.042 nan 8.240 nan 0.000 0.434 65 Q N 0.978 120.758 119.800 -0.034 0.000 2.096 65 Q HA -0.014 4.323 4.340 -0.004 0.000 0.204 65 Q C 2.050 177.974 176.000 -0.127 0.000 0.982 65 Q CA 1.458 57.225 55.803 -0.060 0.000 0.850 65 Q CB -0.742 27.973 28.738 -0.038 0.000 0.901 65 Q HN 0.587 nan 8.270 nan 0.000 0.422 66 I N -0.341 120.140 120.570 -0.148 0.000 2.163 66 I HA -0.332 3.836 4.170 -0.004 0.000 0.243 66 I C 2.164 178.117 176.117 -0.272 0.000 1.085 66 I CA 1.543 62.736 61.300 -0.177 0.000 1.347 66 I CB -0.344 37.558 38.000 -0.163 0.000 1.044 66 I HN 0.133 nan 8.210 nan 0.000 0.408 67 S N 0.248 115.710 115.700 -0.398 0.000 2.383 67 S HA -0.145 4.322 4.470 -0.004 0.000 0.227 67 S C 1.927 176.096 174.600 -0.718 0.000 1.026 67 S CA 1.099 58.864 58.200 -0.725 0.000 0.981 67 S CB -0.140 62.221 63.200 -1.398 0.000 0.818 67 S HN 0.358 nan 8.310 nan 0.000 0.472 68 K N 0.652 120.795 120.400 -0.430 0.000 2.057 68 K HA -0.039 4.279 4.320 -0.004 0.000 0.206 68 K C 2.263 178.759 176.600 -0.174 0.000 1.050 68 K CA 1.471 57.667 56.287 -0.153 0.000 0.935 68 K CB -0.424 32.072 32.500 -0.006 0.000 0.715 68 K HN 0.273 nan 8.250 nan 0.000 0.439 69 T N 1.221 115.659 114.554 -0.192 0.000 2.708 69 T HA -0.119 4.228 4.350 -0.004 0.000 0.266 69 T C 1.509 176.064 174.700 -0.241 0.000 1.037 69 T CA 1.517 63.514 62.100 -0.171 0.000 1.146 69 T CB -0.360 68.425 68.868 -0.139 0.000 0.865 69 T HN 0.342 nan 8.240 nan 0.000 0.435 70 N N 0.326 118.806 118.700 -0.366 0.000 2.149 70 N HA -0.110 4.628 4.740 -0.004 0.000 0.188 70 N C 1.911 176.951 175.510 -0.784 0.000 1.019 70 N CA 1.424 54.162 53.050 -0.520 0.000 0.857 70 N CB -0.182 37.824 38.487 -0.802 0.000 0.997 70 N HN 0.289 nan 8.380 nan 0.000 0.426 71 T N 1.074 115.146 114.554 -0.803 0.000 2.665 71 T HA -0.165 4.182 4.350 -0.004 0.000 0.268 71 T C 1.780 176.362 174.700 -0.196 0.000 1.035 71 T CA 1.103 62.919 62.100 -0.474 0.000 1.151 71 T CB -0.180 68.655 68.868 -0.055 0.000 0.862 71 T HN 0.243 nan 8.240 nan 0.000 0.438 72 Q N 0.631 120.338 119.800 -0.154 0.000 2.046 72 Q HA -0.034 4.304 4.340 -0.004 0.000 0.200 72 Q C 2.690 178.631 176.000 -0.098 0.000 0.975 72 Q CA 1.401 57.151 55.803 -0.088 0.000 0.836 72 Q CB -1.210 27.482 28.738 -0.077 0.000 0.896 72 Q HN 0.486 nan 8.270 nan 0.000 0.428 73 T N 0.717 115.186 114.554 -0.142 0.000 2.720 73 T HA -0.157 4.191 4.350 -0.004 0.000 0.268 73 T C 1.644 176.198 174.700 -0.244 0.000 1.037 73 T CA 1.365 63.351 62.100 -0.189 0.000 1.144 73 T CB -0.381 68.353 68.868 -0.223 0.000 0.864 73 T HN 0.269 nan 8.240 nan 0.000 0.444 74 Y N 1.190 121.403 120.300 -0.146 0.000 2.373 74 Y HA 0.057 4.605 4.550 -0.004 0.000 0.293 74 Y C 2.571 178.473 175.900 0.003 0.000 1.129 74 Y CA 0.537 58.618 58.100 -0.031 0.000 1.226 74 Y CB -0.177 38.308 38.460 0.041 0.000 1.000 74 Y HN 0.076 nan 8.280 nan 0.000 0.549 75 R N 0.020 120.568 120.500 0.081 0.000 2.081 75 R HA -0.199 4.139 4.340 -0.004 0.000 0.235 75 R C 2.164 178.462 176.300 -0.003 0.000 1.131 75 R CA 1.690 57.822 56.100 0.054 0.000 0.960 75 R CB -0.307 30.015 30.300 0.037 0.000 0.856 75 R HN 0.408 nan 8.270 nan 0.000 0.436 76 E N 1.011 121.179 120.200 -0.053 0.000 2.077 76 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 76 E C 1.411 177.933 176.600 -0.129 0.000 0.989 76 E CA 1.487 57.834 56.400 -0.089 0.000 0.800 76 E CB -0.019 29.618 29.700 -0.105 0.000 0.746 76 E HN 0.414 nan 8.360 nan 0.000 0.452 77 N N -0.055 118.551 118.700 -0.157 0.000 2.166 77 N HA -0.135 4.602 4.740 -0.004 0.000 0.186 77 N C 1.950 177.362 175.510 -0.164 0.000 1.019 77 N CA 0.731 53.660 53.050 -0.203 0.000 0.856 77 N CB -0.012 38.325 38.487 -0.250 0.000 0.993 77 N HN 0.149 nan 8.380 nan 0.000 0.426 78 L N 0.817 122.018 121.223 -0.036 0.000 2.093 78 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 78 L C 2.407 179.248 176.870 -0.050 0.000 1.085 78 L CA 1.026 55.881 54.840 0.025 0.000 0.755 78 L CB -0.203 41.935 42.059 0.132 0.000 0.904 78 L HN 0.139 nan 8.230 nan 0.000 0.435 79 R N -0.851 119.608 120.500 -0.069 0.000 2.081 79 R HA -0.118 4.219 4.340 -0.004 0.000 0.235 79 R C 2.256 178.449 176.300 -0.178 0.000 1.131 79 R CA 1.810 57.858 56.100 -0.086 0.000 0.960 79 R CB -0.635 29.626 30.300 -0.065 0.000 0.856 79 R HN 0.319 nan 8.270 nan 0.000 0.436 80 T N 1.012 115.398 114.554 -0.279 0.000 2.746 80 T HA -0.132 4.215 4.350 -0.004 0.000 0.267 80 T C 1.961 176.237 174.700 -0.707 0.000 1.039 80 T CA 1.410 63.206 62.100 -0.506 0.000 1.142 80 T CB -0.241 68.268 68.868 -0.598 0.000 0.866 80 T HN 0.374 nan 8.240 nan 0.000 0.444 81 A N 1.364 123.832 122.820 -0.586 0.000 1.908 81 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 81 A C 2.305 179.732 177.584 -0.262 0.000 1.181 81 A CA 1.258 52.950 52.037 -0.575 0.000 0.627 81 A CB -0.926 17.565 19.000 -0.847 0.000 0.818 81 A HN 0.486 nan 8.150 nan 0.000 0.445 82 L N -1.091 120.029 121.223 -0.172 0.000 2.042 82 L HA -0.250 4.088 4.340 -0.004 0.000 0.210 82 L C 2.920 179.778 176.870 -0.020 0.000 1.076 82 L CA 1.762 56.565 54.840 -0.061 0.000 0.749 82 L CB -0.532 41.502 42.059 -0.042 0.000 0.893 82 L HN 0.397 nan 8.230 nan 0.000 0.432 83 R N -1.230 119.226 120.500 -0.073 0.000 2.075 83 R HA -0.156 4.181 4.340 -0.004 0.000 0.232 83 R C 2.292 178.644 176.300 0.086 0.000 1.126 83 R CA 1.195 57.294 56.100 -0.002 0.000 0.963 83 R CB -0.368 29.922 30.300 -0.016 0.000 0.858 83 R HN 0.271 nan 8.270 nan 0.000 0.435 84 Y N -0.695 119.486 120.300 -0.198 0.000 2.352 84 Y HA -0.148 4.400 4.550 -0.005 0.000 0.292 84 Y C 1.227 176.853 175.900 -0.457 0.000 1.136 84 Y CA 0.529 58.413 58.100 -0.361 0.000 1.227 84 Y CB -0.351 37.798 38.460 -0.519 0.000 0.991 84 Y HN 0.107 nan 8.280 nan 0.000 0.545 85 Y N -0.237 120.120 120.300 0.095 0.000 2.584 85 Y HA 0.175 4.725 4.550 -0.001 0.000 0.254 85 Y C 0.301 176.235 175.900 0.056 0.000 1.177 85 Y CA -0.539 57.607 58.100 0.077 0.000 1.216 85 Y CB -0.059 38.463 38.460 0.104 0.000 1.172 85 Y HN 0.028 nan 8.280 nan 0.000 0.529 86 N N 1.225 120.007 118.700 0.137 0.000 2.735 86 N HA -0.220 4.517 4.740 -0.004 0.000 0.248 86 N C -0.711 174.861 175.510 0.103 0.000 1.083 86 N CA 0.806 53.913 53.050 0.095 0.000 0.703 86 N CB -1.386 37.150 38.487 0.081 0.000 1.005 86 N HN 0.557 nan 8.380 nan 0.000 0.550 87 Q N 0.060 119.923 119.800 0.104 0.000 2.226 87 Q HA 0.511 4.848 4.340 -0.004 0.000 0.256 87 Q C 0.611 176.660 176.000 0.082 0.000 0.962 87 Q CA -0.634 55.229 55.803 0.099 0.000 0.887 87 Q CB 1.344 30.123 28.738 0.068 0.000 1.282 87 Q HN 0.378 nan 8.270 nan 0.000 0.449 88 S N 0.240 116.002 115.700 0.102 0.000 2.645 88 S HA 0.109 4.576 4.470 -0.004 0.000 0.266 88 S C 0.428 175.090 174.600 0.103 0.000 1.258 88 S CA -0.549 57.703 58.200 0.086 0.000 0.990 88 S CB 0.733 63.979 63.200 0.078 0.000 0.967 88 S HN 0.658 nan 8.310 nan 0.000 0.556 89 E N 0.233 120.480 120.200 0.078 0.000 2.502 89 E HA 0.107 4.455 4.350 -0.004 0.000 0.194 89 E C 1.655 178.306 176.600 0.085 0.000 1.062 89 E CA 0.410 56.858 56.400 0.081 0.000 0.867 89 E CB -0.192 29.540 29.700 0.053 0.000 0.888 89 E HN 0.738 nan 8.360 nan 0.000 0.510 90 A N 1.358 124.229 122.820 0.084 0.000 2.021 90 A HA 0.137 4.454 4.320 -0.004 0.000 0.216 90 A C 1.399 179.016 177.584 0.055 0.000 1.163 90 A CA 0.749 52.823 52.037 0.061 0.000 0.676 90 A CB 0.012 19.040 19.000 0.048 0.000 0.818 90 A HN 0.227 nan 8.150 nan 0.000 0.453 91 G N -0.826 108.028 108.800 0.089 0.000 2.462 91 G HA2 0.436 4.393 3.960 -0.004 0.000 0.319 91 G HA3 0.436 4.393 3.960 -0.004 0.000 0.319 91 G C -0.250 174.603 174.900 -0.078 0.000 1.171 91 G CA 0.262 45.355 45.100 -0.011 0.000 0.920 91 G HN 0.257 nan 8.290 nan 0.000 0.499 92 S N -0.137 115.412 115.700 -0.252 0.000 2.525 92 S HA 0.559 5.026 4.470 -0.004 0.000 0.278 92 S C -0.509 173.784 174.600 -0.512 0.000 1.234 92 S CA -0.713 57.358 58.200 -0.215 0.000 1.058 92 S CB 0.255 63.377 63.200 -0.130 0.000 0.983 92 S HN 0.580 nan 8.310 nan 0.000 0.495 93 H N 2.809 121.872 119.070 -0.012 0.000 2.946 93 H HA 0.551 5.105 4.556 -0.002 0.000 0.365 93 H C -0.872 174.433 175.328 -0.038 0.000 1.197 93 H CA -0.664 55.332 56.048 -0.086 0.000 1.131 93 H CB 1.588 31.331 29.762 -0.033 0.000 1.849 93 H HN 0.530 nan 8.280 nan 0.000 0.555 94 I N 2.468 123.040 120.570 0.003 0.000 2.533 94 I HA 0.293 4.461 4.170 -0.004 0.000 0.290 94 I C -0.413 175.786 176.117 0.138 0.000 1.056 94 I CA -0.492 60.847 61.300 0.066 0.000 1.057 94 I CB 2.321 40.330 38.000 0.014 0.000 1.240 94 I HN 0.222 nan 8.210 nan 0.000 0.423 95 I N 5.562 126.286 120.570 0.256 0.000 2.412 95 I HA 0.377 4.544 4.170 -0.004 0.000 0.296 95 I C -0.427 175.845 176.117 0.259 0.000 0.987 95 I CA -0.409 61.079 61.300 0.314 0.000 1.180 95 I CB 1.726 39.969 38.000 0.404 0.000 1.340 95 I HN 0.524 nan 8.210 nan 0.000 0.455 96 Q N 5.412 125.362 119.800 0.250 0.000 2.377 96 Q HA 0.628 4.966 4.340 -0.004 0.000 0.271 96 Q C -0.899 175.260 176.000 0.264 0.000 1.077 96 Q CA -0.925 55.016 55.803 0.231 0.000 0.820 96 Q CB 3.302 32.157 28.738 0.194 0.000 1.347 96 Q HN 0.462 nan 8.270 nan 0.000 0.444 97 R N 2.453 123.092 120.500 0.231 0.000 2.673 97 R HA 0.627 4.965 4.340 -0.004 0.000 0.281 97 R C -1.630 174.720 176.300 0.083 0.000 0.991 97 R CA -0.518 55.683 56.100 0.168 0.000 0.896 97 R CB 1.396 31.741 30.300 0.074 0.000 1.201 97 R HN 0.775 nan 8.270 nan 0.000 0.457 98 M N 3.329 122.980 119.600 0.084 0.000 2.213 98 M HA 0.446 4.924 4.480 -0.004 0.000 0.286 98 M C -1.753 174.559 176.300 0.020 0.000 1.008 98 M CA -0.995 54.243 55.300 -0.103 0.000 0.937 98 M CB 1.918 34.459 32.600 -0.098 0.000 1.600 98 M HN 0.639 nan 8.290 nan 0.000 0.450 99 Y N 0.539 120.733 120.300 -0.176 0.000 2.588 99 Y HA 0.997 5.545 4.550 -0.005 0.000 0.343 99 Y C -0.432 175.521 175.900 0.089 0.000 1.065 99 Y CA -0.147 57.966 58.100 0.021 0.000 1.038 99 Y CB 1.725 40.214 38.460 0.048 0.000 1.297 99 Y HN 1.163 nan 8.280 nan 0.000 0.467 100 G N -0.317 108.662 108.800 0.299 0.000 2.351 100 G HA2 0.417 4.375 3.960 -0.004 0.000 0.279 100 G HA3 0.417 4.375 3.960 -0.004 0.000 0.279 100 G C -1.616 173.488 174.900 0.341 0.000 1.297 100 G CA -0.423 44.816 45.100 0.232 0.000 0.886 100 G HN 1.654 nan 8.290 nan 0.000 0.493 101 c N -1.012 117.734 118.600 0.244 0.000 2.994 101 c HA 0.878 5.445 4.570 -0.004 0.000 0.305 101 c C -1.379 172.835 174.090 0.206 0.000 1.251 101 c CA -1.221 55.242 56.329 0.224 0.000 1.478 101 c CB 1.624 44.187 42.510 0.087 0.000 1.922 101 c HN 0.735 nan 8.230 nan 0.000 0.472 102 D N 1.150 121.679 120.400 0.215 0.000 2.248 102 D HA 0.662 5.299 4.640 -0.004 0.000 0.246 102 D C -0.118 176.233 176.300 0.085 0.000 1.027 102 D CA -0.078 54.016 54.000 0.158 0.000 0.853 102 D CB 2.096 43.012 40.800 0.193 0.000 1.243 102 D HN 0.913 nan 8.370 nan 0.000 0.462 103 V N -1.228 118.731 119.914 0.075 0.000 2.864 103 V HA 0.963 5.081 4.120 -0.004 0.000 0.314 103 V C 0.549 176.670 176.094 0.045 0.000 1.073 103 V CA -0.829 61.500 62.300 0.047 0.000 0.956 103 V CB 1.575 33.421 31.823 0.039 0.000 1.023 103 V HN 0.479 nan 8.190 nan 0.000 0.435 104 G N 1.480 110.294 108.800 0.023 0.000 2.543 104 G HA2 0.538 4.495 3.960 -0.004 0.000 0.290 104 G HA3 0.538 4.495 3.960 -0.004 0.000 0.290 104 G C -1.723 173.194 174.900 0.029 0.000 1.310 104 G CA -1.166 43.941 45.100 0.012 0.000 1.025 104 G HN 0.635 nan 8.290 nan 0.000 0.502 105 P HA -0.118 nan 4.420 nan 0.000 0.217 105 P C 1.223 178.538 177.300 0.025 0.000 1.151 105 P CA 1.642 64.758 63.100 0.027 0.000 0.849 105 P CB 0.135 31.838 31.700 0.005 0.000 0.787 106 D N -2.064 118.342 120.400 0.010 0.000 2.349 106 D HA 0.046 4.684 4.640 -0.004 0.000 0.224 106 D C 1.410 177.708 176.300 -0.003 0.000 1.029 106 D CA 0.759 54.759 54.000 0.001 0.000 0.879 106 D CB -0.972 39.824 40.800 -0.005 0.000 0.906 106 D HN 0.250 nan 8.370 nan 0.000 0.528 107 G N 0.427 109.230 108.800 0.005 0.000 2.179 107 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.260 107 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.260 107 G C 0.335 175.226 174.900 -0.015 0.000 0.977 107 G CA 0.041 45.138 45.100 -0.006 0.000 0.641 107 G HN 0.462 nan 8.290 nan 0.000 0.533 108 R N -0.594 119.899 120.500 -0.012 0.000 2.531 108 R HA 0.526 4.863 4.340 -0.004 0.000 0.273 108 R C 0.457 176.747 176.300 -0.016 0.000 1.070 108 R CA -0.901 55.188 56.100 -0.019 0.000 1.112 108 R CB 0.808 31.096 30.300 -0.019 0.000 1.049 108 R HN 0.226 nan 8.270 nan 0.000 0.508 109 L N 3.103 124.311 121.223 -0.025 0.000 2.534 109 L HA -0.040 4.297 4.340 -0.004 0.000 0.271 109 L C 0.525 177.381 176.870 -0.022 0.000 1.178 109 L CA 0.846 55.672 54.840 -0.024 0.000 0.907 109 L CB 0.277 42.312 42.059 -0.040 0.000 1.164 109 L HN 0.665 nan 8.230 nan 0.000 0.482 110 L N 4.790 126.007 121.223 -0.010 0.000 2.145 110 L HA 0.216 4.554 4.340 -0.004 0.000 0.201 110 L C 0.753 177.596 176.870 -0.045 0.000 1.075 110 L CA 0.487 55.318 54.840 -0.015 0.000 0.773 110 L CB -0.125 41.939 42.059 0.008 0.000 0.936 110 L HN 0.814 nan 8.230 nan 0.000 0.451 111 R N -1.315 119.152 120.500 -0.055 0.000 2.709 111 R HA 0.559 4.896 4.340 -0.004 0.000 0.270 111 R C -1.018 175.155 176.300 -0.212 0.000 1.038 111 R CA -0.599 55.398 56.100 -0.172 0.000 0.872 111 R CB 0.772 30.908 30.300 -0.273 0.000 1.259 111 R HN -0.100 nan 8.270 nan 0.000 0.473 112 G N 0.628 109.250 108.800 -0.297 0.000 2.454 112 G HA2 0.690 4.647 3.960 -0.004 0.000 0.329 112 G HA3 0.690 4.647 3.960 -0.004 0.000 0.329 112 G C -1.716 172.959 174.900 -0.375 0.000 1.177 112 G CA -0.731 44.265 45.100 -0.172 0.000 0.951 112 G HN 0.377 nan 8.290 nan 0.000 0.485 113 Y N -0.741 119.616 120.300 0.095 0.000 2.492 113 Y HA 0.546 5.093 4.550 -0.004 0.000 0.346 113 Y C -0.753 175.250 175.900 0.173 0.000 0.997 113 Y CA -1.017 57.146 58.100 0.105 0.000 1.025 113 Y CB 3.205 41.717 38.460 0.086 0.000 1.263 113 Y HN 0.623 nan 8.280 nan 0.000 0.454 114 D N 1.937 122.529 120.400 0.321 0.000 2.591 114 D HA 0.348 4.986 4.640 -0.004 0.000 0.222 114 D C -1.713 174.797 176.300 0.349 0.000 1.360 114 D CA -0.371 53.824 54.000 0.325 0.000 0.967 114 D CB 0.842 41.798 40.800 0.262 0.000 1.456 114 D HN 0.560 nan 8.370 nan 0.000 0.588 115 Q N 2.425 122.421 119.800 0.327 0.000 2.379 115 Q HA 0.580 4.917 4.340 -0.004 0.000 0.278 115 Q C -1.380 174.815 176.000 0.324 0.000 1.068 115 Q CA -1.114 54.890 55.803 0.334 0.000 0.816 115 Q CB 2.883 31.789 28.738 0.279 0.000 1.387 115 Q HN 0.304 nan 8.270 nan 0.000 0.413 116 D N 0.295 120.916 120.400 0.370 0.000 2.527 116 D HA 0.707 5.345 4.640 -0.004 0.000 0.233 116 D C -1.152 175.370 176.300 0.370 0.000 1.063 116 D CA -0.531 53.696 54.000 0.377 0.000 0.880 116 D CB 2.363 43.438 40.800 0.458 0.000 1.457 116 D HN 0.653 nan 8.370 nan 0.000 0.475 117 A N 1.036 124.050 122.820 0.324 0.000 2.454 117 A HA 0.594 4.911 4.320 -0.004 0.000 0.302 117 A C -1.947 175.819 177.584 0.303 0.000 1.079 117 A CA -0.630 51.591 52.037 0.308 0.000 0.731 117 A CB 1.859 20.991 19.000 0.221 0.000 1.299 117 A HN 0.515 nan 8.150 nan 0.000 0.413 118 Y N 0.915 121.292 120.300 0.129 0.000 2.361 118 Y HA 0.439 4.989 4.550 -0.000 0.000 0.337 118 Y C -0.361 175.564 175.900 0.040 0.000 0.965 118 Y CA -0.904 57.221 58.100 0.041 0.000 1.091 118 Y CB 1.273 39.718 38.460 -0.026 0.000 1.182 118 Y HN 0.879 nan 8.280 nan 0.000 0.450 119 D N 4.502 124.657 120.400 -0.409 0.000 2.701 119 D HA -0.189 4.448 4.640 -0.004 0.000 0.235 119 D C 1.202 177.436 176.300 -0.111 0.000 1.155 119 D CA 2.034 55.847 54.000 -0.313 0.000 0.649 119 D CB -1.136 39.396 40.800 -0.446 0.000 1.050 119 D HN 1.277 nan 8.370 nan 0.000 0.425 120 G N -0.894 107.892 108.800 -0.023 0.000 2.184 120 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.264 120 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.264 120 G C 0.272 175.203 174.900 0.052 0.000 0.975 120 G CA 0.768 45.880 45.100 0.020 0.000 0.642 120 G HN 0.502 nan 8.290 nan 0.000 0.536 121 K N 0.658 121.104 120.400 0.077 0.000 2.207 121 K HA 0.433 4.750 4.320 -0.004 0.000 0.255 121 K C -0.749 175.962 176.600 0.185 0.000 0.941 121 K CA -1.099 55.255 56.287 0.111 0.000 0.825 121 K CB 1.188 33.745 32.500 0.096 0.000 1.119 121 K HN 0.044 nan 8.250 nan 0.000 0.430 122 D N 1.456 121.959 120.400 0.173 0.000 2.583 122 D HA -0.127 4.511 4.640 -0.004 0.000 0.232 122 D C 0.015 176.482 176.300 0.279 0.000 1.128 122 D CA 0.822 54.947 54.000 0.209 0.000 0.859 122 D CB 0.285 41.178 40.800 0.155 0.000 1.169 122 D HN 0.468 nan 8.370 nan 0.000 0.481 123 Y N 2.620 123.027 120.300 0.178 0.000 2.808 123 Y HA 0.418 4.965 4.550 -0.005 0.000 0.244 123 Y C 0.125 176.099 175.900 0.124 0.000 1.033 123 Y CA 0.036 58.240 58.100 0.175 0.000 1.415 123 Y CB 0.573 39.158 38.460 0.208 0.000 1.420 123 Y HN 0.427 nan 8.280 nan 0.000 0.484 124 I N 0.685 121.382 120.570 0.213 0.000 2.802 124 I HA 0.669 4.836 4.170 -0.004 0.000 0.298 124 I C -1.808 174.514 176.117 0.342 0.000 1.176 124 I CA -1.115 60.263 61.300 0.131 0.000 1.025 124 I CB 2.136 40.096 38.000 -0.066 0.000 1.243 124 I HN 0.190 nan 8.210 nan 0.000 0.424 125 A N 6.076 129.133 122.820 0.394 0.000 2.422 125 A HA 0.631 4.949 4.320 -0.004 0.000 0.302 125 A C -1.593 176.280 177.584 0.482 0.000 1.041 125 A CA -0.514 51.771 52.037 0.414 0.000 0.708 125 A CB 1.605 20.761 19.000 0.261 0.000 1.257 125 A HN 0.617 nan 8.150 nan 0.000 0.414 126 L N 2.294 123.729 121.223 0.353 0.000 2.410 126 L HA 0.244 4.582 4.340 -0.004 0.000 0.273 126 L C 0.122 176.933 176.870 -0.097 0.000 1.152 126 L CA 0.091 54.836 54.840 -0.159 0.000 0.855 126 L CB 0.009 41.891 42.059 -0.295 0.000 1.129 126 L HN 0.712 nan 8.230 nan 0.000 0.463 127 N N 3.123 121.713 118.700 -0.184 0.000 2.399 127 N HA -0.017 4.720 4.740 -0.004 0.000 0.250 127 N C 0.733 176.156 175.510 -0.144 0.000 1.272 127 N CA -0.091 52.892 53.050 -0.112 0.000 0.928 127 N CB 0.503 38.930 38.487 -0.101 0.000 1.158 127 N HN 0.711 nan 8.380 nan 0.000 0.463 128 E N 0.215 120.346 120.200 -0.116 0.000 2.204 128 E HA -0.216 4.131 4.350 -0.004 0.000 0.195 128 E C 0.333 176.849 176.600 -0.140 0.000 0.990 128 E CA 1.094 57.407 56.400 -0.146 0.000 0.821 128 E CB 0.082 29.710 29.700 -0.120 0.000 0.750 128 E HN 0.560 nan 8.360 nan 0.000 0.477 129 D N 0.356 120.681 120.400 -0.124 0.000 2.350 129 D HA -0.203 4.434 4.640 -0.004 0.000 0.216 129 D C 1.049 177.266 176.300 -0.139 0.000 0.968 129 D CA 0.533 54.464 54.000 -0.115 0.000 0.894 129 D CB -0.472 40.270 40.800 -0.097 0.000 0.909 129 D HN 0.386 nan 8.370 nan 0.000 0.520 130 L N -0.831 120.281 121.223 -0.184 0.000 3.843 130 L HA -0.253 4.084 4.340 -0.004 0.000 0.411 130 L C 0.438 177.173 176.870 -0.227 0.000 1.205 130 L CA 0.594 55.308 54.840 -0.209 0.000 0.945 130 L CB -2.481 39.496 42.059 -0.136 0.000 1.929 130 L HN 0.098 nan 8.230 nan 0.000 0.934 131 S N -2.626 112.919 115.700 -0.257 0.000 2.648 131 S HA 0.165 4.632 4.470 -0.004 0.000 0.270 131 S C 0.479 174.928 174.600 -0.251 0.000 1.082 131 S CA 0.337 58.416 58.200 -0.202 0.000 1.116 131 S CB 1.111 64.244 63.200 -0.112 0.000 1.040 131 S HN 0.623 nan 8.310 nan 0.000 0.572 132 S N -0.079 115.424 115.700 -0.330 0.000 2.667 132 S HA 0.824 5.291 4.470 -0.004 0.000 0.292 132 S C -1.777 172.564 174.600 -0.431 0.000 1.126 132 S CA -0.884 57.159 58.200 -0.261 0.000 0.881 132 S CB 1.237 64.392 63.200 -0.075 0.000 1.132 132 S HN 0.370 nan 8.310 nan 0.000 0.492 133 W N -0.086 121.250 121.300 0.060 0.000 2.781 133 W HA 0.625 5.282 4.660 -0.005 0.000 0.345 133 W C -0.614 175.926 176.519 0.034 0.000 1.085 133 W CA -0.592 56.796 57.345 0.073 0.000 1.198 133 W CB 2.127 31.645 29.460 0.097 0.000 1.423 133 W HN 0.575 nan 8.180 nan 0.000 0.532 134 T N 2.301 117.031 114.554 0.294 0.000 2.809 134 T HA 0.627 4.974 4.350 -0.004 0.000 0.296 134 T C -0.377 174.396 174.700 0.121 0.000 1.015 134 T CA -0.450 61.745 62.100 0.160 0.000 0.954 134 T CB 0.695 69.632 68.868 0.115 0.000 0.950 134 T HN 0.488 nan 8.240 nan 0.000 0.450 135 A N 2.132 124.970 122.820 0.029 0.000 2.301 135 A HA 0.768 5.085 4.320 -0.004 0.000 0.312 135 A C 1.275 178.816 177.584 -0.072 0.000 1.182 135 A CA -0.554 51.426 52.037 -0.095 0.000 0.826 135 A CB 0.579 19.470 19.000 -0.181 0.000 1.134 135 A HN 0.942 nan 8.150 nan 0.000 0.501 136 A N 1.836 124.603 122.820 -0.089 0.000 2.072 136 A HA 0.369 4.686 4.320 -0.004 0.000 0.216 136 A C 0.551 178.131 177.584 -0.007 0.000 1.156 136 A CA 1.545 53.577 52.037 -0.009 0.000 0.701 136 A CB -0.301 18.729 19.000 0.051 0.000 0.816 136 A HN 0.968 nan 8.150 nan 0.000 0.458 137 D N -4.748 115.617 120.400 -0.059 0.000 2.692 137 D HA 0.211 4.849 4.640 -0.004 0.000 0.303 137 D C 0.568 176.803 176.300 -0.110 0.000 1.278 137 D CA 0.293 54.277 54.000 -0.025 0.000 0.852 137 D CB -0.140 40.716 40.800 0.094 0.000 1.375 137 D HN -0.043 nan 8.370 nan 0.000 0.453 138 T N -3.123 111.374 114.554 -0.095 0.000 2.962 138 T HA 0.067 4.414 4.350 -0.004 0.000 0.270 138 T C 1.808 176.341 174.700 -0.279 0.000 1.088 138 T CA 1.286 63.288 62.100 -0.163 0.000 1.127 138 T CB -0.536 68.257 68.868 -0.125 0.000 0.883 138 T HN 0.576 nan 8.240 nan 0.000 0.493 139 A N 2.027 124.662 122.820 -0.309 0.000 1.855 139 A HA 0.404 4.721 4.320 -0.004 0.000 0.215 139 A C 2.843 180.159 177.584 -0.447 0.000 1.191 139 A CA 1.623 53.376 52.037 -0.474 0.000 0.613 139 A CB -1.447 17.154 19.000 -0.665 0.000 0.829 139 A HN 0.726 nan 8.150 nan 0.000 0.442 140 A N -0.749 121.750 122.820 -0.535 0.000 2.019 140 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 140 A C 2.053 179.295 177.584 -0.570 0.000 1.164 140 A CA 1.649 53.138 52.037 -0.914 0.000 0.644 140 A CB -0.558 17.763 19.000 -1.132 0.000 0.805 140 A HN 0.677 nan 8.150 nan 0.000 0.449 141 Q N -0.625 118.932 119.800 -0.405 0.000 2.170 141 Q HA -0.123 4.214 4.340 -0.004 0.000 0.203 141 Q C 1.831 177.624 176.000 -0.344 0.000 0.976 141 Q CA 1.097 56.713 55.803 -0.312 0.000 0.858 141 Q CB -0.231 28.373 28.738 -0.224 0.000 0.907 141 Q HN 0.619 nan 8.270 nan 0.000 0.433 142 I N 0.334 120.645 120.570 -0.432 0.000 2.179 142 I HA -0.218 3.950 4.170 -0.004 0.000 0.242 142 I C 2.124 178.007 176.117 -0.390 0.000 1.088 142 I CA 1.497 62.526 61.300 -0.452 0.000 1.357 142 I CB -1.511 36.027 38.000 -0.769 0.000 1.051 142 I HN 0.186 nan 8.210 nan 0.000 0.409 143 T N 0.524 114.822 114.554 -0.426 0.000 2.708 143 T HA -0.264 4.084 4.350 -0.004 0.000 0.266 143 T C 1.875 176.055 174.700 -0.866 0.000 1.037 143 T CA 1.669 63.388 62.100 -0.635 0.000 1.146 143 T CB -0.288 68.159 68.868 -0.700 0.000 0.865 143 T HN 0.382 nan 8.240 nan 0.000 0.435 144 Q N 0.821 120.209 119.800 -0.686 0.000 2.077 144 Q HA -0.205 4.132 4.340 -0.004 0.000 0.206 144 Q C 2.493 178.323 176.000 -0.284 0.000 0.989 144 Q CA 1.553 57.041 55.803 -0.526 0.000 0.853 144 Q CB -0.110 28.451 28.738 -0.295 0.000 0.907 144 Q HN 0.402 nan 8.270 nan 0.000 0.418 145 R N 0.179 120.544 120.500 -0.225 0.000 2.083 145 R HA -0.159 4.178 4.340 -0.004 0.000 0.237 145 R C 2.187 178.446 176.300 -0.068 0.000 1.137 145 R CA 1.858 57.889 56.100 -0.116 0.000 0.951 145 R CB 0.007 30.231 30.300 -0.126 0.000 0.851 145 R HN 0.188 nan 8.270 nan 0.000 0.434 146 K N -0.714 119.620 120.400 -0.110 0.000 2.057 146 K HA -0.180 4.137 4.320 -0.004 0.000 0.207 146 K C 1.895 178.599 176.600 0.174 0.000 1.049 146 K CA 1.608 57.900 56.287 0.007 0.000 0.931 146 K CB -0.167 32.327 32.500 -0.010 0.000 0.714 146 K HN 0.286 nan 8.250 nan 0.000 0.440 147 W N 1.671 122.865 121.300 -0.177 0.000 2.436 147 W HA -0.024 4.633 4.660 -0.005 0.000 0.284 147 W C 1.783 178.299 176.519 -0.005 0.000 1.225 147 W CA 0.403 57.640 57.345 -0.180 0.000 1.271 147 W CB -0.649 28.485 29.460 -0.543 0.000 1.114 147 W HN 0.202 nan 8.180 nan 0.000 0.559 148 E N 0.076 120.410 120.200 0.225 0.000 2.072 148 E HA -0.134 4.213 4.350 -0.004 0.000 0.191 148 E C 2.354 179.044 176.600 0.150 0.000 0.985 148 E CA 1.454 57.992 56.400 0.229 0.000 0.801 148 E CB -0.419 29.384 29.700 0.172 0.000 0.750 148 E HN 0.101 nan 8.360 nan 0.000 0.452 149 A N 1.326 124.209 122.820 0.105 0.000 1.908 149 A HA -0.107 4.210 4.320 -0.004 0.000 0.218 149 A C 2.250 179.879 177.584 0.075 0.000 1.181 149 A CA 1.725 53.805 52.037 0.072 0.000 0.627 149 A CB -0.435 18.594 19.000 0.048 0.000 0.818 149 A HN 0.275 nan 8.150 nan 0.000 0.445 150 A N -1.706 121.171 122.820 0.095 0.000 2.251 150 A HA 0.330 4.648 4.320 -0.004 0.000 0.209 150 A C 0.991 178.615 177.584 0.068 0.000 1.187 150 A CA 0.241 52.319 52.037 0.067 0.000 0.823 150 A CB -0.328 18.705 19.000 0.055 0.000 0.846 150 A HN 0.457 nan 8.150 nan 0.000 0.486 151 R N -1.300 119.265 120.500 0.109 0.000 3.322 151 R HA -0.163 4.175 4.340 -0.004 0.000 0.253 151 R C 0.657 177.021 176.300 0.107 0.000 0.987 151 R CA 0.466 56.635 56.100 0.115 0.000 0.666 151 R CB -2.322 28.019 30.300 0.068 0.000 1.072 151 R HN 0.343 nan 8.270 nan 0.000 0.447 152 V N -0.323 119.680 119.914 0.148 0.000 2.407 152 V HA -0.295 3.822 4.120 -0.004 0.000 0.248 152 V C 2.625 178.827 176.094 0.179 0.000 1.055 152 V CA 2.300 64.646 62.300 0.075 0.000 1.049 152 V CB -0.409 31.332 31.823 -0.137 0.000 0.662 152 V HN 0.705 nan 8.190 nan 0.000 0.455 153 A N -0.010 123.003 122.820 0.323 0.000 1.908 153 A HA -0.258 4.059 4.320 -0.004 0.000 0.218 153 A C 2.112 179.691 177.584 -0.008 0.000 1.181 153 A CA 2.048 54.118 52.037 0.054 0.000 0.627 153 A CB -0.479 18.427 19.000 -0.156 0.000 0.818 153 A HN 0.556 nan 8.150 nan 0.000 0.445 154 E N -0.003 120.213 120.200 0.026 0.000 2.110 154 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 154 E C 2.260 178.867 176.600 0.011 0.000 0.988 154 E CA 1.586 57.991 56.400 0.008 0.000 0.804 154 E CB -0.246 29.466 29.700 0.019 0.000 0.745 154 E HN 0.753 nan 8.360 nan 0.000 0.458 155 Q N -0.098 119.710 119.800 0.014 0.000 2.079 155 Q HA -0.091 4.246 4.340 -0.004 0.000 0.200 155 Q C 2.326 178.342 176.000 0.027 0.000 0.974 155 Q CA 0.886 56.693 55.803 0.007 0.000 0.840 155 Q CB -0.131 28.591 28.738 -0.026 0.000 0.898 155 Q HN 0.307 nan 8.270 nan 0.000 0.430 156 L N 0.388 121.621 121.223 0.016 0.000 2.017 156 L HA -0.215 4.122 4.340 -0.004 0.000 0.208 156 L C 2.748 179.674 176.870 0.093 0.000 1.073 156 L CA 1.214 56.085 54.840 0.052 0.000 0.745 156 L CB -0.345 41.723 42.059 0.015 0.000 0.894 156 L HN 0.213 nan 8.230 nan 0.000 0.432 157 R N 0.074 120.587 120.500 0.021 0.000 2.083 157 R HA -0.226 4.112 4.340 -0.004 0.000 0.237 157 R C 2.278 178.590 176.300 0.021 0.000 1.137 157 R CA 1.613 57.713 56.100 0.001 0.000 0.951 157 R CB -0.294 29.986 30.300 -0.033 0.000 0.851 157 R HN 0.370 nan 8.270 nan 0.000 0.434 158 A N 0.163 123.004 122.820 0.036 0.000 1.908 158 A HA -0.251 4.066 4.320 -0.004 0.000 0.218 158 A C 2.049 179.674 177.584 0.067 0.000 1.181 158 A CA 1.604 53.665 52.037 0.040 0.000 0.627 158 A CB -0.957 18.069 19.000 0.043 0.000 0.818 158 A HN 0.678 nan 8.150 nan 0.000 0.445 159 Y N 0.362 120.664 120.300 0.003 0.000 2.163 159 Y HA -0.096 4.451 4.550 -0.005 0.000 0.288 159 Y C 1.907 177.839 175.900 0.053 0.000 1.136 159 Y CA 1.804 59.921 58.100 0.029 0.000 1.147 159 Y CB -0.377 38.102 38.460 0.032 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.155 121.334 121.223 -0.074 0.000 2.083 160 L HA -0.175 4.162 4.340 -0.004 0.000 0.209 160 L C 2.175 178.952 176.870 -0.155 0.000 1.083 160 L CA 1.718 56.471 54.840 -0.146 0.000 0.752 160 L CB -0.453 41.628 42.059 0.037 0.000 0.899 160 L HN 0.285 nan 8.230 nan 0.000 0.433 161 E N -0.602 119.538 120.200 -0.100 0.000 2.371 161 E HA -0.012 4.336 4.350 -0.004 0.000 0.194 161 E C 1.649 178.192 176.600 -0.094 0.000 1.012 161 E CA 0.541 56.892 56.400 -0.081 0.000 0.860 161 E CB 0.217 29.886 29.700 -0.051 0.000 0.811 161 E HN 0.544 nan 8.360 nan 0.000 0.502 162 G N 0.990 109.718 108.800 -0.121 0.000 2.583 162 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.214 162 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.214 162 G C 1.053 175.866 174.900 -0.146 0.000 2.072 162 G CA -0.300 44.741 45.100 -0.099 0.000 0.745 162 G HN 0.091 nan 8.290 nan 0.000 0.762 163 L N 0.833 121.969 121.223 -0.145 0.000 2.079 163 L HA -0.051 4.286 4.340 -0.004 0.000 0.210 163 L C 2.706 179.437 176.870 -0.230 0.000 1.081 163 L CA 1.966 56.740 54.840 -0.109 0.000 0.752 163 L CB -0.785 41.327 42.059 0.087 0.000 0.896 163 L HN 0.388 nan 8.230 nan 0.000 0.433 164 c N -1.212 117.038 118.600 -0.585 0.000 2.413 164 c HA -0.160 4.408 4.570 -0.004 0.000 0.277 164 c C 2.891 176.867 174.090 -0.191 0.000 1.228 164 c CA 1.576 57.635 56.329 -0.451 0.000 1.731 164 c CB -0.979 41.168 42.510 -0.605 0.000 2.042 164 c HN 0.600 nan 8.230 nan 0.000 0.468 165 V N -0.595 119.210 119.914 -0.182 0.000 2.453 165 V HA -0.097 4.021 4.120 -0.004 0.000 0.247 165 V C 2.145 178.160 176.094 -0.133 0.000 1.048 165 V CA 2.300 64.529 62.300 -0.119 0.000 1.049 165 V CB -1.152 30.617 31.823 -0.091 0.000 0.672 165 V HN 0.610 nan 8.190 nan 0.000 0.457 166 E N 2.053 122.171 120.200 -0.136 0.000 2.051 166 E HA -0.167 4.180 4.350 -0.004 0.000 0.192 166 E C 2.486 178.967 176.600 -0.200 0.000 0.991 166 E CA 1.987 58.308 56.400 -0.131 0.000 0.799 166 E CB -0.305 29.339 29.700 -0.093 0.000 0.748 166 E HN 0.869 nan 8.360 nan 0.000 0.449 167 S N 1.073 116.627 115.700 -0.243 0.000 2.368 167 S HA -0.145 4.322 4.470 -0.004 0.000 0.224 167 S C 2.087 176.188 174.600 -0.832 0.000 1.029 167 S CA 0.748 58.646 58.200 -0.502 0.000 0.988 167 S CB -0.366 62.630 63.200 -0.339 0.000 0.838 167 S HN 0.167 nan 8.310 nan 0.000 0.462 168 L N 2.111 123.072 121.223 -0.437 0.000 2.042 168 L HA 0.027 4.364 4.340 -0.004 0.000 0.210 168 L C 2.607 179.314 176.870 -0.271 0.000 1.076 168 L CA 1.638 56.309 54.840 -0.282 0.000 0.749 168 L CB -0.814 41.188 42.059 -0.095 0.000 0.893 168 L HN 0.216 nan 8.230 nan 0.000 0.432 169 R N -0.806 119.557 120.500 -0.228 0.000 2.091 169 R HA -0.192 4.146 4.340 -0.004 0.000 0.238 169 R C 2.464 178.646 176.300 -0.197 0.000 1.136 169 R CA 1.707 57.697 56.100 -0.183 0.000 0.959 169 R CB -0.434 29.788 30.300 -0.131 0.000 0.856 169 R HN 0.401 nan 8.270 nan 0.000 0.437 170 R N 0.013 120.369 120.500 -0.240 0.000 2.081 170 R HA -0.168 4.169 4.340 -0.004 0.000 0.235 170 R C 1.890 178.133 176.300 -0.094 0.000 1.131 170 R CA 1.516 57.515 56.100 -0.168 0.000 0.960 170 R CB -0.197 29.999 30.300 -0.174 0.000 0.856 170 R HN 0.181 nan 8.270 nan 0.000 0.436 171 Y N 0.903 121.080 120.300 -0.204 0.000 2.181 171 Y HA -0.183 4.365 4.550 -0.004 0.000 0.288 171 Y C 2.162 177.683 175.900 -0.633 0.000 1.146 171 Y CA 0.833 58.691 58.100 -0.403 0.000 1.164 171 Y CB -0.790 37.376 38.460 -0.490 0.000 0.982 171 Y HN 0.067 nan 8.280 nan 0.000 0.515 172 L N -0.400 120.614 121.223 -0.348 0.000 2.083 172 L HA -0.206 4.131 4.340 -0.004 0.000 0.209 172 L C 2.494 179.176 176.870 -0.315 0.000 1.083 172 L CA 1.734 56.319 54.840 -0.425 0.000 0.752 172 L CB -0.410 41.398 42.059 -0.418 0.000 0.899 172 L HN 0.127 nan 8.230 nan 0.000 0.433 173 E N 0.561 120.635 120.200 -0.210 0.000 2.028 173 E HA -0.180 4.167 4.350 -0.004 0.000 0.190 173 E C 1.927 178.460 176.600 -0.113 0.000 0.984 173 E CA 1.361 57.681 56.400 -0.134 0.000 0.800 173 E CB -0.072 29.575 29.700 -0.088 0.000 0.758 173 E HN 0.285 nan 8.360 nan 0.000 0.448 174 N N -0.133 118.514 118.700 -0.089 0.000 2.223 174 N HA -0.071 4.666 4.740 -0.004 0.000 0.185 174 N C 1.216 176.697 175.510 -0.047 0.000 1.016 174 N CA 1.438 54.484 53.050 -0.006 0.000 0.863 174 N CB -0.409 38.149 38.487 0.117 0.000 0.983 174 N HN 0.279 nan 8.380 nan 0.000 0.429 175 G N 0.736 109.334 108.800 -0.337 0.000 3.609 175 G HA2 0.016 3.973 3.960 -0.004 0.000 0.280 175 G HA3 0.016 3.973 3.960 -0.004 0.000 0.280 175 G C 1.135 175.837 174.900 -0.329 0.000 1.155 175 G CA -0.291 44.492 45.100 -0.528 0.000 0.876 175 G HN 0.380 nan 8.290 nan 0.000 0.535 176 K N 0.864 121.147 120.400 -0.194 0.000 2.209 176 K HA -0.121 4.197 4.320 -0.004 0.000 0.204 176 K C 1.809 178.367 176.600 -0.070 0.000 1.048 176 K CA 1.511 57.717 56.287 -0.134 0.000 0.940 176 K CB -0.156 32.289 32.500 -0.091 0.000 0.729 176 K HN 0.476 nan 8.250 nan 0.000 0.451 177 E N 1.415 121.589 120.200 -0.043 0.000 2.347 177 E HA -0.129 4.218 4.350 -0.004 0.000 0.196 177 E C 1.357 177.951 176.600 -0.009 0.000 1.008 177 E CA 1.535 57.929 56.400 -0.010 0.000 0.852 177 E CB -0.006 29.700 29.700 0.010 0.000 0.783 177 E HN 0.513 nan 8.360 nan 0.000 0.505 178 T N -1.497 113.038 114.554 -0.033 0.000 3.138 178 T HA 0.167 4.514 4.350 -0.004 0.000 0.245 178 T C 1.945 176.609 174.700 -0.060 0.000 0.982 178 T CA -0.070 62.002 62.100 -0.046 0.000 1.134 178 T CB -0.612 68.254 68.868 -0.005 0.000 1.032 178 T HN 0.081 nan 8.240 nan 0.000 0.442 179 L N 1.010 122.167 121.223 -0.109 0.000 2.131 179 L HA 0.031 4.368 4.340 -0.004 0.000 0.210 179 L C 2.284 179.200 176.870 0.077 0.000 1.092 179 L CA 1.282 56.087 54.840 -0.059 0.000 0.759 179 L CB -0.598 41.265 42.059 -0.327 0.000 0.903 179 L HN 0.377 nan 8.230 nan 0.000 0.435 180 Q N -0.109 119.702 119.800 0.020 0.000 2.189 180 Q HA 0.164 4.502 4.340 -0.004 0.000 0.221 180 Q C 0.087 176.157 176.000 0.117 0.000 0.848 180 Q CA -0.075 55.789 55.803 0.102 0.000 1.007 180 Q CB 0.666 29.415 28.738 0.019 0.000 1.116 180 Q HN 0.267 nan 8.270 nan 0.000 0.481 181 R N 0.880 121.460 120.500 0.134 0.000 2.393 181 R HA 0.560 4.898 4.340 -0.004 0.000 0.315 181 R C -1.278 175.167 176.300 0.242 0.000 0.952 181 R CA -0.207 55.976 56.100 0.138 0.000 0.842 181 R CB 1.239 31.588 30.300 0.082 0.000 1.163 181 R HN 0.073 nan 8.270 nan 0.000 0.450 182 A N 3.824 126.787 122.820 0.237 0.000 2.309 182 A HA 0.315 4.632 4.320 -0.004 0.000 0.298 182 A C -0.916 176.851 177.584 0.305 0.000 1.165 182 A CA -0.593 51.636 52.037 0.321 0.000 0.821 182 A CB 0.694 19.827 19.000 0.222 0.000 1.102 182 A HN 0.714 nan 8.150 nan 0.000 0.500 183 D N 4.135 124.770 120.400 0.393 0.000 2.349 183 D HA 0.399 5.037 4.640 -0.004 0.000 0.232 183 D C -2.477 173.993 176.300 0.284 0.000 1.071 183 D CA -1.015 53.160 54.000 0.290 0.000 0.832 183 D CB 1.676 42.634 40.800 0.263 0.000 1.086 183 D HN 0.318 nan 8.370 nan 0.000 0.504 184 P HA 0.207 nan 4.420 nan 0.000 0.274 184 P C -2.626 174.702 177.300 0.046 0.000 1.237 184 P CA -1.358 61.814 63.100 0.121 0.000 0.793 184 P CB 0.156 31.934 31.700 0.129 0.000 0.977 185 P HA 0.199 nan 4.420 nan 0.000 0.275 185 P C -0.620 176.742 177.300 0.102 0.000 1.228 185 P CA -0.047 63.089 63.100 0.061 0.000 0.786 185 P CB 0.608 32.221 31.700 -0.145 0.000 0.927 186 K N 1.368 121.868 120.400 0.167 0.000 2.227 186 K HA 0.431 4.749 4.320 -0.004 0.000 0.280 186 K C 0.441 177.170 176.600 0.215 0.000 1.041 186 K CA -0.307 56.072 56.287 0.154 0.000 0.905 186 K CB 0.599 33.182 32.500 0.138 0.000 1.068 186 K HN 0.486 nan 8.250 nan 0.000 0.470 187 T N 0.257 114.927 114.554 0.193 0.000 2.887 187 T HA 0.512 4.859 4.350 -0.004 0.000 0.288 187 T C -0.715 174.172 174.700 0.311 0.000 1.021 187 T CA -0.947 61.289 62.100 0.226 0.000 1.000 187 T CB 1.337 70.268 68.868 0.106 0.000 1.034 187 T HN 0.805 nan 8.240 nan 0.000 0.467 188 H N -0.568 118.623 119.070 0.202 0.000 3.037 188 H HA 0.593 5.147 4.556 -0.004 0.000 0.336 188 H C -2.179 173.350 175.328 0.335 0.000 1.323 188 H CA -0.954 55.220 56.048 0.209 0.000 1.159 188 H CB 1.011 30.866 29.762 0.155 0.000 1.882 188 H HN 0.565 nan 8.280 nan 0.000 0.535 189 V N 2.365 122.477 119.914 0.331 0.000 2.417 189 V HA 0.397 4.514 4.120 -0.004 0.000 0.291 189 V C 0.553 176.965 176.094 0.531 0.000 1.024 189 V CA -0.176 62.367 62.300 0.404 0.000 0.861 189 V CB 1.401 33.533 31.823 0.514 0.000 0.985 189 V HN 1.007 nan 8.190 nan 0.000 0.436 190 T N 0.786 115.564 114.554 0.373 0.000 2.945 190 T HA 0.531 4.879 4.350 -0.004 0.000 0.286 190 T C -0.644 173.867 174.700 -0.315 0.000 1.025 190 T CA -0.624 61.568 62.100 0.153 0.000 1.039 190 T CB 1.794 70.790 68.868 0.215 0.000 1.068 190 T HN 0.723 nan 8.240 nan 0.000 0.497 191 H N 1.204 119.676 119.070 -0.997 0.000 2.658 191 H HA 0.297 4.851 4.556 -0.003 0.000 0.337 191 H C -1.196 173.556 175.328 -0.960 0.000 1.009 191 H CA -0.589 54.762 56.048 -1.162 0.000 1.231 191 H CB 0.947 29.451 29.762 -2.097 0.000 1.508 191 H HN 0.822 nan 8.280 nan 0.000 0.517 192 H N 5.679 124.422 119.070 -0.545 0.000 2.953 192 H HA 0.221 4.776 4.556 -0.002 0.000 0.290 192 H C -2.737 172.364 175.328 -0.377 0.000 1.113 192 H CA -1.817 54.038 56.048 -0.321 0.000 1.454 192 H CB 1.617 31.241 29.762 -0.231 0.000 1.525 192 H HN 0.425 nan 8.280 nan 0.000 0.505 193 P HA 0.056 nan 4.420 nan 0.000 0.264 193 P C 0.806 178.047 177.300 -0.097 0.000 1.193 193 P CA 0.183 63.186 63.100 -0.162 0.000 0.763 193 P CB 1.175 32.844 31.700 -0.051 0.000 0.810 194 I N 0.661 121.167 120.570 -0.106 0.000 2.628 194 I HA -0.020 4.147 4.170 -0.004 0.000 0.255 194 I C 1.222 177.316 176.117 -0.038 0.000 1.119 194 I CA 0.981 62.238 61.300 -0.071 0.000 1.448 194 I CB 0.056 38.007 38.000 -0.082 0.000 1.133 194 I HN 0.433 nan 8.210 nan 0.000 0.438 195 S N -1.427 114.254 115.700 -0.032 0.000 2.790 195 S HA 0.268 4.735 4.470 -0.004 0.000 0.292 195 S C -0.152 174.428 174.600 -0.034 0.000 1.197 195 S CA -0.695 57.503 58.200 -0.004 0.000 0.851 195 S CB 1.198 64.431 63.200 0.055 0.000 1.217 195 S HN -0.057 nan 8.310 nan 0.000 0.526 196 D N 0.167 120.524 120.400 -0.072 0.000 2.264 196 D HA 0.072 4.709 4.640 -0.004 0.000 0.208 196 D C 1.178 177.319 176.300 -0.266 0.000 0.966 196 D CA 1.435 55.318 54.000 -0.196 0.000 0.864 196 D CB -0.283 40.331 40.800 -0.309 0.000 0.933 196 D HN 0.677 nan 8.370 nan 0.000 0.499 197 H N -0.729 118.327 119.070 -0.024 0.000 2.639 197 H HA 0.332 4.885 4.556 -0.004 0.000 0.267 197 H C 0.194 175.496 175.328 -0.043 0.000 0.958 197 H CA 0.268 56.301 56.048 -0.025 0.000 1.221 197 H CB 0.971 30.719 29.762 -0.022 0.000 1.446 197 H HN -0.020 nan 8.280 nan 0.000 0.512 198 E N 0.520 120.741 120.200 0.035 0.000 2.356 198 E HA 0.452 4.799 4.350 -0.004 0.000 0.275 198 E C -1.343 175.182 176.600 -0.125 0.000 0.904 198 E CA -0.979 55.393 56.400 -0.047 0.000 0.757 198 E CB 3.480 33.153 29.700 -0.044 0.000 1.232 198 E HN 0.020 nan 8.360 nan 0.000 0.442 199 V N -1.425 118.357 119.914 -0.220 0.000 3.007 199 V HA 0.657 4.774 4.120 -0.004 0.000 0.311 199 V C -0.501 175.357 176.094 -0.393 0.000 1.120 199 V CA -0.659 61.429 62.300 -0.354 0.000 0.980 199 V CB 1.946 33.424 31.823 -0.574 0.000 1.033 199 V HN 0.605 nan 8.190 nan 0.000 0.429 200 T N 4.876 119.203 114.554 -0.378 0.000 2.767 200 T HA 0.634 4.982 4.350 -0.004 0.000 0.288 200 T C -0.253 174.224 174.700 -0.372 0.000 0.963 200 T CA -0.141 61.758 62.100 -0.336 0.000 1.019 200 T CB 0.635 69.361 68.868 -0.237 0.000 0.923 200 T HN 0.614 nan 8.240 nan 0.000 0.468 201 L N 3.848 124.804 121.223 -0.445 0.000 2.282 201 L HA 0.595 4.933 4.340 -0.004 0.000 0.288 201 L C 0.410 177.217 176.870 -0.106 0.000 1.033 201 L CA -0.757 53.879 54.840 -0.340 0.000 0.807 201 L CB 1.362 43.068 42.059 -0.588 0.000 1.209 201 L HN 0.417 nan 8.230 nan 0.000 0.423 202 R N 2.766 123.342 120.500 0.128 0.000 2.439 202 R HA 0.413 4.750 4.340 -0.004 0.000 0.310 202 R C -1.335 175.109 176.300 0.241 0.000 0.955 202 R CA -0.448 55.715 56.100 0.106 0.000 0.853 202 R CB 1.668 31.828 30.300 -0.233 0.000 1.171 202 R HN 0.710 nan 8.270 nan 0.000 0.449 203 c N 6.548 125.324 118.600 0.292 0.000 2.285 203 c HA 0.539 5.107 4.570 -0.004 0.000 0.335 203 c C -0.906 173.182 174.090 -0.004 0.000 1.267 203 c CA -0.607 55.786 56.329 0.107 0.000 1.762 203 c CB -0.615 41.767 42.510 -0.213 0.000 2.365 203 c HN 0.886 nan 8.230 nan 0.000 0.527 204 W N 4.270 125.547 121.300 -0.037 0.000 2.551 204 W HA 0.622 5.280 4.660 -0.003 0.000 0.330 204 W C -0.027 176.543 176.519 0.085 0.000 1.063 204 W CA -0.364 57.001 57.345 0.034 0.000 1.222 204 W CB 1.532 30.882 29.460 -0.183 0.000 1.349 204 W HN 0.903 nan 8.180 nan 0.000 0.536 205 A N 4.431 127.516 122.820 0.441 0.000 2.353 205 A HA 0.867 5.185 4.320 -0.004 0.000 0.299 205 A C -1.481 176.472 177.584 0.614 0.000 1.089 205 A CA -0.583 51.679 52.037 0.375 0.000 0.736 205 A CB 0.629 19.683 19.000 0.089 0.000 1.195 205 A HN 0.672 nan 8.150 nan 0.000 0.447 206 L N 1.278 122.811 121.223 0.517 0.000 2.371 206 L HA 0.734 5.071 4.340 -0.004 0.000 0.262 206 L C 1.144 178.197 176.870 0.305 0.000 1.006 206 L CA -0.255 54.824 54.840 0.398 0.000 0.818 206 L CB 2.173 44.409 42.059 0.294 0.000 1.354 206 L HN 1.290 nan 8.230 nan 0.000 0.415 207 G N 1.562 110.436 108.800 0.122 0.000 2.160 207 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.251 207 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.251 207 G C -0.257 174.718 174.900 0.124 0.000 1.008 207 G CA 0.574 45.718 45.100 0.073 0.000 0.724 207 G HN 0.554 nan 8.290 nan 0.000 0.514 208 F N -1.337 118.680 119.950 0.112 0.000 2.399 208 F HA 0.857 5.381 4.527 -0.005 0.000 0.328 208 F C -0.172 175.829 175.800 0.334 0.000 1.084 208 F CA -2.442 55.595 58.000 0.061 0.000 1.053 208 F CB 1.181 39.990 39.000 -0.318 0.000 1.209 208 F HN 0.171 nan 8.300 nan 0.000 0.502 209 Y N 3.040 123.608 120.300 0.446 0.000 2.442 209 Y HA 0.473 5.021 4.550 -0.004 0.000 0.330 209 Y C -2.899 173.312 175.900 0.519 0.000 1.100 209 Y CA -2.366 56.020 58.100 0.475 0.000 1.034 209 Y CB 2.340 40.991 38.460 0.319 0.000 1.285 209 Y HN 0.516 nan 8.280 nan 0.000 0.440 210 P HA 0.210 nan 4.420 nan 0.000 0.289 210 P C -0.136 177.106 177.300 -0.097 0.000 1.299 210 P CA 0.399 63.058 63.100 -0.734 0.000 0.766 210 P CB 0.931 32.262 31.700 -0.615 0.000 1.226 211 A N -1.107 121.442 122.820 -0.451 0.000 2.014 211 A HA -0.086 4.232 4.320 -0.004 0.000 0.218 211 A C 1.132 178.695 177.584 -0.035 0.000 1.163 211 A CA 0.959 52.673 52.037 -0.538 0.000 0.652 211 A CB -1.127 17.129 19.000 -1.240 0.000 0.808 211 A HN 0.575 nan 8.150 nan 0.000 0.449 212 E N 0.073 120.213 120.200 -0.101 0.000 2.480 212 E HA 0.356 4.704 4.350 -0.004 0.000 0.258 212 E C -0.568 176.029 176.600 -0.006 0.000 0.984 212 E CA 0.502 56.854 56.400 -0.079 0.000 0.930 212 E CB -0.065 29.552 29.700 -0.139 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.964 123.511 120.570 -0.038 0.000 2.908 213 I HA 0.333 4.501 4.170 -0.004 0.000 0.300 213 I C -1.369 174.690 176.117 -0.097 0.000 1.385 213 I CA -0.373 60.872 61.300 -0.092 0.000 1.004 213 I CB 2.265 40.053 38.000 -0.352 0.000 1.309 213 I HN 0.455 nan 8.210 nan 0.000 0.449 214 T N 6.709 121.205 114.554 -0.097 0.000 2.841 214 T HA 0.583 4.930 4.350 -0.004 0.000 0.285 214 T C -0.838 173.812 174.700 -0.084 0.000 0.991 214 T CA -0.417 61.638 62.100 -0.075 0.000 0.966 214 T CB 1.216 70.051 68.868 -0.055 0.000 0.962 214 T HN 0.274 nan 8.240 nan 0.000 0.438 215 L N 3.327 124.503 121.223 -0.078 0.000 2.356 215 L HA 0.662 5.000 4.340 -0.004 0.000 0.277 215 L C -0.251 176.583 176.870 -0.062 0.000 0.996 215 L CA -0.663 54.120 54.840 -0.094 0.000 0.822 215 L CB 1.965 43.966 42.059 -0.096 0.000 1.256 215 L HN 0.643 nan 8.230 nan 0.000 0.413 216 T N 0.274 114.785 114.554 -0.071 0.000 2.916 216 T HA 0.392 4.740 4.350 -0.004 0.000 0.298 216 T C -1.273 173.440 174.700 0.021 0.000 1.031 216 T CA -0.589 61.518 62.100 0.011 0.000 0.993 216 T CB 1.400 70.277 68.868 0.014 0.000 1.045 216 T HN 0.322 nan 8.240 nan 0.000 0.454 217 W N 1.934 123.323 121.300 0.150 0.000 2.520 217 W HA 0.539 5.196 4.660 -0.006 0.000 0.323 217 W C 0.280 176.900 176.519 0.168 0.000 1.062 217 W CA -0.601 56.869 57.345 0.209 0.000 1.215 217 W CB 1.277 30.864 29.460 0.213 0.000 1.340 217 W HN 0.442 nan 8.180 nan 0.000 0.516 218 Q N 2.766 122.865 119.800 0.498 0.000 2.342 218 Q HA 0.479 4.817 4.340 -0.004 0.000 0.267 218 Q C -0.640 175.426 176.000 0.109 0.000 1.038 218 Q CA -1.230 54.716 55.803 0.239 0.000 0.832 218 Q CB 2.822 31.658 28.738 0.163 0.000 1.323 218 Q HN 0.369 nan 8.270 nan 0.000 0.448 219 R N 2.167 122.592 120.500 -0.125 0.000 2.360 219 R HA 0.132 4.470 4.340 -0.004 0.000 0.318 219 R C -0.999 175.173 176.300 -0.213 0.000 0.950 219 R CA -0.158 55.662 56.100 -0.467 0.000 0.837 219 R CB 0.627 30.553 30.300 -0.623 0.000 1.165 219 R HN 0.668 nan 8.270 nan 0.000 0.458 220 D N 3.717 124.020 120.400 -0.161 0.000 2.751 220 D HA -0.199 4.438 4.640 -0.004 0.000 0.233 220 D C 0.729 177.014 176.300 -0.026 0.000 1.149 220 D CA 1.808 55.770 54.000 -0.063 0.000 0.682 220 D CB -1.047 39.715 40.800 -0.063 0.000 1.068 220 D HN 1.087 nan 8.370 nan 0.000 0.429 221 G N -1.019 107.781 108.800 0.000 0.000 2.179 221 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.260 221 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.260 221 G C -0.034 174.853 174.900 -0.022 0.000 0.977 221 G CA 0.382 45.487 45.100 0.010 0.000 0.641 221 G HN 0.382 nan 8.290 nan 0.000 0.533 222 E N 1.491 121.675 120.200 -0.026 0.000 2.151 222 E HA 0.375 4.723 4.350 -0.004 0.000 0.275 222 E C -0.475 176.121 176.600 -0.007 0.000 0.936 222 E CA -0.688 55.697 56.400 -0.025 0.000 0.777 222 E CB 1.051 30.736 29.700 -0.025 0.000 1.108 222 E HN 0.260 nan 8.360 nan 0.000 0.401 223 D N 2.219 122.613 120.400 -0.011 0.000 2.488 223 D HA -0.033 4.605 4.640 -0.004 0.000 0.238 223 D C 0.361 176.693 176.300 0.054 0.000 1.138 223 D CA 0.433 54.445 54.000 0.020 0.000 0.873 223 D CB 0.633 41.431 40.800 -0.004 0.000 1.183 223 D HN 0.117 nan 8.370 nan 0.000 0.458 224 Q N 1.635 121.503 119.800 0.113 0.000 2.341 224 Q HA 0.096 4.433 4.340 -0.004 0.000 0.325 224 Q C 0.938 177.006 176.000 0.113 0.000 0.920 224 Q CA -0.115 55.761 55.803 0.122 0.000 1.065 224 Q CB 0.241 29.095 28.738 0.193 0.000 1.218 224 Q HN 0.418 nan 8.270 nan 0.000 0.434 225 T N 0.149 114.750 114.554 0.078 0.000 2.652 225 T HA -0.207 4.141 4.350 -0.004 0.000 0.267 225 T C 1.641 176.373 174.700 0.053 0.000 1.039 225 T CA 1.389 63.528 62.100 0.064 0.000 1.153 225 T CB 0.135 69.024 68.868 0.035 0.000 0.863 225 T HN 0.423 nan 8.240 nan 0.000 0.428 226 Q N 0.484 120.309 119.800 0.041 0.000 2.291 226 Q HA -0.059 4.278 4.340 -0.004 0.000 0.205 226 Q C 1.164 177.184 176.000 0.034 0.000 0.970 226 Q CA 0.810 56.631 55.803 0.030 0.000 0.876 226 Q CB 0.082 28.832 28.738 0.021 0.000 0.935 226 Q HN 0.500 nan 8.270 nan 0.000 0.455 227 D N -0.074 120.355 120.400 0.048 0.000 2.363 227 D HA 0.060 4.697 4.640 -0.004 0.000 0.214 227 D C -0.236 176.094 176.300 0.050 0.000 1.093 227 D CA 0.301 54.327 54.000 0.043 0.000 0.837 227 D CB 0.705 41.534 40.800 0.048 0.000 0.948 227 D HN 0.006 nan 8.370 nan 0.000 0.507 228 T N 0.813 115.415 114.554 0.081 0.000 2.837 228 T HA 0.177 4.524 4.350 -0.004 0.000 0.285 228 T C 0.047 174.802 174.700 0.091 0.000 0.984 228 T CA -0.494 61.677 62.100 0.119 0.000 1.049 228 T CB 2.418 71.411 68.868 0.208 0.000 0.947 228 T HN -0.064 nan 8.240 nan 0.000 0.472 229 E N 3.532 123.798 120.200 0.110 0.000 2.130 229 E HA 0.347 4.694 4.350 -0.004 0.000 0.284 229 E C -1.075 175.563 176.600 0.063 0.000 1.018 229 E CA -0.434 56.022 56.400 0.092 0.000 0.817 229 E CB 0.404 30.198 29.700 0.156 0.000 1.078 229 E HN 0.497 nan 8.360 nan 0.000 0.396 230 L N 5.747 126.930 121.223 -0.067 0.000 2.305 230 L HA 0.361 4.698 4.340 -0.004 0.000 0.284 230 L C -0.036 176.618 176.870 -0.361 0.000 1.013 230 L CA -1.141 53.592 54.840 -0.178 0.000 0.819 230 L CB 1.540 43.543 42.059 -0.092 0.000 1.227 230 L HN 0.412 nan 8.230 nan 0.000 0.417 231 V N -0.166 119.331 119.914 -0.694 0.000 2.834 231 V HA 0.341 4.459 4.120 -0.004 0.000 0.301 231 V C 0.290 176.159 176.094 -0.375 0.000 1.066 231 V CA -0.793 61.105 62.300 -0.670 0.000 1.052 231 V CB 1.390 32.559 31.823 -1.091 0.000 1.021 231 V HN 0.859 nan 8.190 nan 0.000 0.480 232 E N 1.776 121.829 120.200 -0.246 0.000 2.414 232 E HA 0.084 4.431 4.350 -0.004 0.000 0.263 232 E C -0.068 176.473 176.600 -0.098 0.000 1.000 232 E CA -0.221 56.096 56.400 -0.138 0.000 0.914 232 E CB 0.518 30.163 29.700 -0.091 0.000 0.948 232 E HN 0.902 nan 8.360 nan 0.000 0.444 233 T N 5.377 119.912 114.554 -0.032 0.000 2.908 233 T HA 0.042 4.390 4.350 -0.004 0.000 0.301 233 T C 0.095 174.862 174.700 0.112 0.000 1.019 233 T CA 0.295 62.439 62.100 0.072 0.000 1.152 233 T CB 0.083 69.001 68.868 0.082 0.000 0.966 233 T HN 0.451 nan 8.240 nan 0.000 0.540 234 R N 3.035 123.644 120.500 0.182 0.000 2.686 234 R HA 0.564 4.902 4.340 -0.004 0.000 0.283 234 R C -3.311 173.100 176.300 0.185 0.000 0.978 234 R CA -2.485 53.715 56.100 0.166 0.000 0.897 234 R CB 1.542 31.894 30.300 0.085 0.000 1.192 234 R HN 0.268 nan 8.270 nan 0.000 0.457 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.034 177.156 177.300 -0.184 0.000 1.244 235 P CA -0.173 62.782 63.100 -0.243 0.000 0.784 235 P CB 1.703 33.300 31.700 -0.173 0.000 0.913 236 A N 3.199 125.858 122.820 -0.269 0.000 2.016 236 A HA 0.284 4.601 4.320 -0.004 0.000 0.217 236 A C 1.665 179.178 177.584 -0.119 0.000 1.162 236 A CA 1.462 53.414 52.037 -0.141 0.000 0.662 236 A CB -1.200 17.720 19.000 -0.134 0.000 0.812 236 A HN 0.687 nan 8.150 nan 0.000 0.450 237 G N -0.217 108.484 108.800 -0.164 0.000 2.201 237 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.212 237 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.212 237 G C 0.156 174.994 174.900 -0.103 0.000 0.994 237 G CA 0.707 45.740 45.100 -0.111 0.000 0.644 237 G HN 0.829 nan 8.290 nan 0.000 0.508 238 D N -0.357 119.969 120.400 -0.122 0.000 2.538 238 D HA 0.347 4.985 4.640 -0.004 0.000 0.231 238 D C 1.247 177.484 176.300 -0.105 0.000 1.229 238 D CA 0.382 54.326 54.000 -0.092 0.000 0.828 238 D CB -0.145 40.613 40.800 -0.070 0.000 1.035 238 D HN 1.118 nan 8.370 nan 0.000 0.495 239 R N -1.382 119.030 120.500 -0.147 0.000 3.205 239 R HA -0.227 4.110 4.340 -0.004 0.000 0.425 239 R C -0.287 175.896 176.300 -0.194 0.000 0.465 239 R CA 1.655 57.678 56.100 -0.129 0.000 1.455 239 R CB -2.888 27.355 30.300 -0.096 0.000 1.999 239 R HN 0.307 nan 8.270 nan 0.000 0.317 240 T N -1.380 113.030 114.554 -0.240 0.000 2.824 240 T HA 0.689 5.036 4.350 -0.004 0.000 0.277 240 T C 0.075 174.368 174.700 -0.677 0.000 0.975 240 T CA -0.349 61.614 62.100 -0.227 0.000 0.966 240 T CB 0.865 69.675 68.868 -0.097 0.000 1.054 240 T HN 0.206 nan 8.240 nan 0.000 0.533 241 F N -0.421 119.245 119.950 -0.473 0.000 2.631 241 F HA 0.604 5.128 4.527 -0.006 0.000 0.328 241 F C 0.407 175.699 175.800 -0.847 0.000 1.067 241 F CA -1.017 56.599 58.000 -0.640 0.000 0.969 241 F CB 2.316 40.907 39.000 -0.681 0.000 1.332 241 F HN 0.574 nan 8.300 nan 0.000 0.490 242 Q N 0.923 120.646 119.800 -0.127 0.000 2.421 242 Q HA 0.647 4.984 4.340 -0.004 0.000 0.280 242 Q C -1.447 174.774 176.000 0.369 0.000 1.085 242 Q CA -1.292 54.636 55.803 0.208 0.000 0.807 242 Q CB 3.790 32.684 28.738 0.260 0.000 1.405 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.352 122.024 120.400 0.452 0.000 2.587 243 K HA 0.482 4.800 4.320 -0.004 0.000 0.276 243 K C -1.986 174.690 176.600 0.126 0.000 0.956 243 K CA -0.609 55.791 56.287 0.187 0.000 0.857 243 K CB 1.884 34.505 32.500 0.201 0.000 1.431 243 K HN 0.751 nan 8.250 nan 0.000 0.420 244 W N 0.880 122.072 121.300 -0.180 0.000 3.031 244 W HA 0.822 5.479 4.660 -0.006 0.000 0.337 244 W C -1.847 174.547 176.519 -0.207 0.000 1.187 244 W CA -1.121 56.002 57.345 -0.370 0.000 1.166 244 W CB 1.341 30.207 29.460 -0.990 0.000 1.437 244 W HN 0.672 nan 8.180 nan 0.000 0.551 245 A N 1.363 124.378 122.820 0.326 0.000 2.374 245 A HA 0.875 5.192 4.320 -0.004 0.000 0.305 245 A C -1.309 176.652 177.584 0.629 0.000 1.053 245 A CA -0.578 51.693 52.037 0.389 0.000 0.726 245 A CB 1.316 20.460 19.000 0.240 0.000 1.229 245 A HN 1.246 nan 8.150 nan 0.000 0.431 246 A N 1.338 124.467 122.820 0.515 0.000 2.386 246 A HA 0.824 5.142 4.320 -0.004 0.000 0.311 246 A C -0.432 177.128 177.584 -0.039 0.000 1.068 246 A CA -0.264 51.901 52.037 0.214 0.000 0.743 246 A CB 1.389 20.432 19.000 0.072 0.000 1.258 246 A HN 2.137 nan 8.150 nan 0.000 0.429 247 V N -0.305 119.359 119.914 -0.417 0.000 2.823 247 V HA 0.811 4.928 4.120 -0.004 0.000 0.312 247 V C -0.454 175.364 176.094 -0.461 0.000 1.072 247 V CA -0.879 61.143 62.300 -0.462 0.000 0.937 247 V CB 1.420 32.814 31.823 -0.715 0.000 1.013 247 V HN 0.640 nan 8.190 nan 0.000 0.430 248 V N 3.861 123.584 119.914 -0.319 0.000 2.383 248 V HA 0.526 4.644 4.120 -0.004 0.000 0.275 248 V C 0.042 175.940 176.094 -0.328 0.000 1.036 248 V CA -0.189 61.937 62.300 -0.289 0.000 0.889 248 V CB 1.255 32.977 31.823 -0.168 0.000 0.985 248 V HN 0.759 nan 8.190 nan 0.000 0.459 249 V N 7.395 127.064 119.914 -0.409 0.000 2.628 249 V HA 0.459 4.576 4.120 -0.004 0.000 0.306 249 V C -2.426 173.557 176.094 -0.185 0.000 1.045 249 V CA -2.336 59.716 62.300 -0.414 0.000 0.905 249 V CB 2.347 33.709 31.823 -0.768 0.000 0.997 249 V HN 0.683 nan 8.190 nan 0.000 0.436 250 P HA 0.147 nan 4.420 nan 0.000 0.268 250 P C -0.313 176.987 177.300 -0.000 0.000 1.204 250 P CA 0.065 63.165 63.100 0.001 0.000 0.768 250 P CB 0.366 32.097 31.700 0.052 0.000 0.842 251 S N 2.300 118.002 115.700 0.004 0.000 2.546 251 S HA 0.312 4.780 4.470 -0.004 0.000 0.290 251 S C 1.567 176.195 174.600 0.046 0.000 1.290 251 S CA 1.148 59.357 58.200 0.015 0.000 1.069 251 S CB -0.610 62.590 63.200 -0.001 0.000 0.846 251 S HN 0.906 nan 8.310 nan 0.000 0.495 252 G N 2.993 111.836 108.800 0.072 0.000 2.175 252 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.244 252 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.244 252 G C 0.221 175.183 174.900 0.103 0.000 0.982 252 G CA 0.187 45.336 45.100 0.083 0.000 0.641 252 G HN 0.684 nan 8.290 nan 0.000 0.527 253 E N -0.202 120.068 120.200 0.117 0.000 2.548 253 E HA 0.236 4.584 4.350 -0.004 0.000 0.206 253 E C 1.521 178.269 176.600 0.247 0.000 1.005 253 E CA 0.033 56.535 56.400 0.169 0.000 0.951 253 E CB 0.259 30.071 29.700 0.188 0.000 1.035 253 E HN 0.511 nan 8.360 nan 0.000 0.470 254 E N 0.999 121.319 120.200 0.199 0.000 2.118 254 E HA -0.194 4.153 4.350 -0.004 0.000 0.195 254 E C 1.641 178.448 176.600 0.345 0.000 0.992 254 E CA 0.994 57.531 56.400 0.229 0.000 0.804 254 E CB 0.087 29.957 29.700 0.285 0.000 0.741 254 E HN 0.092 nan 8.360 nan 0.000 0.458 255 Q N -0.050 119.919 119.800 0.283 0.000 2.472 255 Q HA 0.018 4.356 4.340 -0.004 0.000 0.208 255 Q C 1.337 177.469 176.000 0.221 0.000 0.958 255 Q CA 0.560 56.510 55.803 0.244 0.000 0.932 255 Q CB 0.133 28.970 28.738 0.165 0.000 1.007 255 Q HN 0.282 nan 8.270 nan 0.000 0.508 256 R N -0.863 119.780 120.500 0.238 0.000 2.299 256 R HA 0.039 4.376 4.340 -0.004 0.000 0.197 256 R C -0.170 176.150 176.300 0.034 0.000 0.971 256 R CA 0.204 56.369 56.100 0.108 0.000 1.030 256 R CB 0.332 30.651 30.300 0.031 0.000 0.932 256 R HN 0.101 nan 8.270 nan 0.000 0.477 257 Y N -0.366 120.046 120.300 0.188 0.000 2.360 257 Y HA 0.300 4.848 4.550 -0.004 0.000 0.337 257 Y C 0.190 176.366 175.900 0.461 0.000 1.039 257 Y CA -0.431 57.850 58.100 0.301 0.000 1.109 257 Y CB 2.132 40.678 38.460 0.145 0.000 1.201 257 Y HN -0.251 nan 8.280 nan 0.000 0.458 258 T N 2.488 117.411 114.554 0.615 0.000 2.886 258 T HA 0.283 4.631 4.350 -0.004 0.000 0.292 258 T C -1.211 173.541 174.700 0.086 0.000 1.012 258 T CA -0.597 61.687 62.100 0.306 0.000 0.982 258 T CB 1.071 70.024 68.868 0.142 0.000 1.018 258 T HN 0.763 nan 8.240 nan 0.000 0.451 259 c N 4.976 123.283 118.600 -0.488 0.000 2.350 259 c HA 0.563 5.131 4.570 -0.004 0.000 0.348 259 c C -0.357 173.387 174.090 -0.576 0.000 1.260 259 c CA -0.419 55.400 56.329 -0.850 0.000 1.966 259 c CB -0.717 41.067 42.510 -1.209 0.000 2.380 259 c HN 0.889 nan 8.230 nan 0.000 0.535 260 H N 4.161 123.064 119.070 -0.279 0.000 2.547 260 H HA 0.543 5.096 4.556 -0.005 0.000 0.342 260 H C -0.890 174.349 175.328 -0.149 0.000 1.048 260 H CA -0.381 55.577 56.048 -0.151 0.000 1.204 260 H CB 1.865 31.573 29.762 -0.089 0.000 1.493 260 H HN 0.506 nan 8.280 nan 0.000 0.511 261 V N 3.963 123.855 119.914 -0.036 0.000 2.487 261 V HA 0.229 4.347 4.120 -0.004 0.000 0.298 261 V C -0.373 175.705 176.094 -0.027 0.000 1.028 261 V CA -0.781 61.482 62.300 -0.062 0.000 0.860 261 V CB 1.976 33.746 31.823 -0.088 0.000 0.991 261 V HN 0.732 nan 8.190 nan 0.000 0.427 262 Q N 3.205 122.985 119.800 -0.034 0.000 2.330 262 Q HA 0.708 5.046 4.340 -0.004 0.000 0.269 262 Q C -1.241 174.762 176.000 0.005 0.000 1.022 262 Q CA -0.672 55.122 55.803 -0.015 0.000 0.796 262 Q CB 2.735 31.457 28.738 -0.027 0.000 1.271 262 Q HN 0.876 nan 8.270 nan 0.000 0.450 263 H N 0.049 119.063 119.070 -0.095 0.000 3.079 263 H HA 0.065 4.618 4.556 -0.005 0.000 0.356 263 H C 0.141 175.442 175.328 -0.045 0.000 1.221 263 H CA -0.458 55.530 56.048 -0.100 0.000 1.185 263 H CB 1.414 31.091 29.762 -0.141 0.000 1.882 263 H HN 0.714 nan 8.280 nan 0.000 0.543 264 E N 1.889 121.747 120.200 -0.571 0.000 2.265 264 E HA -0.089 4.258 4.350 -0.004 0.000 0.196 264 E C 1.420 177.976 176.600 -0.073 0.000 0.996 264 E CA 1.039 57.272 56.400 -0.277 0.000 0.832 264 E CB -0.028 29.501 29.700 -0.285 0.000 0.756 264 E HN 0.691 nan 8.360 nan 0.000 0.491 265 G N 1.446 110.313 108.800 0.111 0.000 2.598 265 G HA2 0.030 3.987 3.960 -0.004 0.000 0.215 265 G HA3 0.030 3.987 3.960 -0.004 0.000 0.215 265 G C 0.719 175.723 174.900 0.174 0.000 1.131 265 G CA -0.106 45.142 45.100 0.246 0.000 0.785 265 G HN 0.057 nan 8.290 nan 0.000 0.539 266 L N 0.512 121.823 121.223 0.146 0.000 2.312 266 L HA 0.272 4.610 4.340 -0.004 0.000 0.281 266 L C -1.141 175.759 176.870 0.050 0.000 1.070 266 L CA -1.846 53.047 54.840 0.088 0.000 0.805 266 L CB 1.891 43.996 42.059 0.076 0.000 1.174 266 L HN -0.087 nan 8.230 nan 0.000 0.434 267 P HA -0.062 nan 4.420 nan 0.000 0.217 267 P C -0.464 176.847 177.300 0.018 0.000 1.150 267 P CA 1.354 64.470 63.100 0.026 0.000 0.832 267 P CB 0.295 32.010 31.700 0.025 0.000 0.787 268 K N -2.064 118.348 120.400 0.020 0.000 2.512 268 K HA 0.438 4.755 4.320 -0.004 0.000 0.263 268 K C -2.902 173.709 176.600 0.018 0.000 0.966 268 K CA -2.438 53.859 56.287 0.016 0.000 0.851 268 K CB 1.492 34.001 32.500 0.015 0.000 1.395 268 K HN -0.303 nan 8.250 nan 0.000 0.440 269 P HA 0.051 nan 4.420 nan 0.000 0.266 269 P C -1.099 176.212 177.300 0.019 0.000 1.195 269 P CA -0.222 62.891 63.100 0.022 0.000 0.768 269 P CB 0.398 32.119 31.700 0.034 0.000 0.838 270 L N 2.526 123.749 121.223 0.001 0.000 2.322 270 L HA 0.471 4.809 4.340 -0.004 0.000 0.279 270 L C 0.549 177.367 176.870 -0.087 0.000 1.036 270 L CA 0.435 55.258 54.840 -0.028 0.000 0.807 270 L CB 1.404 43.446 42.059 -0.028 0.000 1.226 270 L HN 0.260 nan 8.230 nan 0.000 0.433 271 T N 4.464 118.944 114.554 -0.124 0.000 2.812 271 T HA 0.766 5.113 4.350 -0.004 0.000 0.282 271 T C -0.659 173.932 174.700 -0.182 0.000 0.990 271 T CA -0.463 61.472 62.100 -0.275 0.000 0.960 271 T CB 0.870 69.596 68.868 -0.236 0.000 0.948 271 T HN 0.501 nan 8.240 nan 0.000 0.438 272 L N 0.859 121.955 121.223 -0.212 0.000 2.359 272 L HA 0.879 5.217 4.340 -0.004 0.000 0.256 272 L C -0.818 176.036 176.870 -0.026 0.000 1.026 272 L CA -1.342 53.447 54.840 -0.085 0.000 0.828 272 L CB 2.252 44.288 42.059 -0.037 0.000 1.406 272 L HN 0.371 nan 8.230 nan 0.000 0.413 273 R N 0.133 120.687 120.500 0.090 0.000 2.855 273 R HA 0.307 4.644 4.340 -0.004 0.000 0.266 273 R C -1.620 174.873 176.300 0.322 0.000 1.034 273 R CA -0.701 55.539 56.100 0.234 0.000 0.944 273 R CB 2.261 32.672 30.300 0.184 0.000 1.219 273 R HN 0.875 nan 8.270 nan 0.000 0.474 274 W N 2.813 124.250 121.300 0.228 0.000 2.397 274 W HA 0.014 4.673 4.660 -0.002 0.000 0.327 274 W C -1.033 175.550 176.519 0.106 0.000 1.421 274 W CA 0.468 57.921 57.345 0.180 0.000 1.288 274 W CB 0.536 30.113 29.460 0.194 0.000 1.312 274 W HN 0.523 nan 8.180 nan 0.000 0.559 275 E N 7.876 127.696 120.200 -0.633 0.000 2.267 275 E HA 0.188 4.535 4.350 -0.004 0.000 0.241 275 E C -1.708 174.184 176.600 -1.181 0.000 0.950 275 E CA -1.579 54.401 56.400 -0.700 0.000 0.776 275 E CB 0.907 30.416 29.700 -0.319 0.000 1.207 275 E HN 0.291 nan 8.360 nan 0.000 0.436 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.568 63.100 -0.886 0.000 0.800 276 P CB 0.000 31.417 31.700 -0.471 0.000 0.726