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 2zhx_1_E DATA FIRST_RESID 4 DATA SEQUENCE RPLSELVERG WAAALEPVAD QVAHMGQFLR AEIAAGRRYL PAGSNVLRAF DATA SEQUENCE TFPFDNVRVL IVGQDPYPTP GHAVGLSFSV APDVRPWPRS LANIFDEYTA DATA SEQUENCE DLGYPLPSNG DLTPWAQRGV LLLNRVLTVR PSNPASHRGK GWEAVTECAI DATA SEQUENCE RALAARAAPL VAILWGRDAS TLKPMLAAGN CVAIESPHPS PLSASRGFFG DATA SEQUENCE SRPFSRANEL LVGMGAEPID WRLP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.310 176.300 0.016 0.000 0.893 4 R CA 0.000 56.111 56.100 0.019 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 P HA 0.473 nan 4.420 nan 0.000 0.282 5 P C 0.827 178.135 177.300 0.013 0.000 1.249 5 P CA -0.529 62.578 63.100 0.011 0.000 0.806 5 P CB 1.242 32.947 31.700 0.008 0.000 0.984 6 L N 1.442 122.670 121.223 0.008 0.000 2.030 6 L HA -0.342 3.998 4.340 -0.000 0.000 0.222 6 L C 2.458 179.337 176.870 0.016 0.000 1.082 6 L CA 2.638 57.483 54.840 0.007 0.000 0.785 6 L CB -1.062 40.993 42.059 -0.008 0.000 0.895 6 L HN 0.491 nan 8.230 nan 0.000 0.439 7 S N -1.049 114.659 115.700 0.014 0.000 2.441 7 S HA -0.266 4.204 4.470 -0.000 0.000 0.242 7 S C 1.522 176.137 174.600 0.024 0.000 1.018 7 S CA 1.856 60.067 58.200 0.019 0.000 0.988 7 S CB -0.421 62.787 63.200 0.013 0.000 0.778 7 S HN 0.571 nan 8.310 nan 0.000 0.498 8 E N 0.209 120.423 120.200 0.022 0.000 2.431 8 E HA 0.288 4.638 4.350 -0.000 0.000 0.200 8 E C 1.623 178.239 176.600 0.027 0.000 0.995 8 E CA -0.003 56.411 56.400 0.023 0.000 0.915 8 E CB 0.074 29.786 29.700 0.019 0.000 0.930 8 E HN 0.448 nan 8.360 nan 0.000 0.496 9 L N 0.377 121.619 121.223 0.031 0.000 2.307 9 L HA 0.139 4.479 4.340 -0.000 0.000 0.211 9 L C 0.855 177.750 176.870 0.043 0.000 1.099 9 L CA 0.108 54.971 54.840 0.038 0.000 0.816 9 L CB 0.204 42.290 42.059 0.046 0.000 0.952 9 L HN 0.007 nan 8.230 nan 0.000 0.455 10 V N -3.919 116.025 119.914 0.050 0.000 3.181 10 V HA 0.294 4.414 4.120 -0.000 0.000 0.307 10 V C 0.333 176.502 176.094 0.125 0.000 1.310 10 V CA -0.664 61.685 62.300 0.080 0.000 1.067 10 V CB 1.665 33.529 31.823 0.068 0.000 1.081 10 V HN 0.204 nan 8.190 nan 0.000 0.453 11 E N 1.240 121.581 120.200 0.236 0.000 2.511 11 E HA 0.127 4.477 4.350 -0.000 0.000 0.196 11 E C 0.812 177.524 176.600 0.188 0.000 1.066 11 E CA 0.557 57.100 56.400 0.237 0.000 0.871 11 E CB -0.252 29.692 29.700 0.407 0.000 0.863 11 E HN 1.027 nan 8.360 nan 0.000 0.520 12 R N -1.457 119.137 120.500 0.157 0.000 3.538 12 R HA -0.283 4.057 4.340 -0.000 0.000 0.602 12 R C 1.123 177.478 176.300 0.093 0.000 0.241 12 R CA 1.187 57.346 56.100 0.099 0.000 1.856 12 R CB -1.612 28.724 30.300 0.060 0.000 0.926 12 R HN 0.629 nan 8.270 nan 0.000 0.600 13 G N 0.021 108.818 108.800 -0.005 0.000 2.951 13 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.235 13 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.235 13 G C 1.015 175.646 174.900 -0.448 0.000 1.076 13 G CA 1.314 46.339 45.100 -0.126 0.000 0.799 13 G HN 0.743 nan 8.290 nan 0.000 0.577 14 W N 1.004 122.194 121.300 -0.183 0.000 2.379 14 W HA 0.223 4.883 4.660 -0.000 0.000 0.307 14 W C 3.104 179.462 176.519 -0.269 0.000 1.200 14 W CA 1.663 58.855 57.345 -0.256 0.000 1.297 14 W CB -0.429 29.032 29.460 0.000 0.000 1.140 14 W HN 0.490 nan 8.180 nan 0.000 0.507 15 A N 0.966 123.839 122.820 0.089 0.000 1.870 15 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 15 A C 1.997 179.538 177.584 -0.072 0.000 1.224 15 A CA 3.257 55.294 52.037 -0.000 0.000 0.650 15 A CB -1.611 17.395 19.000 0.011 0.000 0.836 15 A HN 0.298 nan 8.150 nan 0.000 0.454 16 A N -0.570 122.179 122.820 -0.119 0.000 1.849 16 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 16 A C 2.632 180.084 177.584 -0.220 0.000 1.202 16 A CA 3.220 55.162 52.037 -0.157 0.000 0.629 16 A CB -1.450 17.447 19.000 -0.170 0.000 0.834 16 A HN 1.495 nan 8.150 nan 0.000 0.447 17 A N -0.642 121.922 122.820 -0.427 0.000 1.903 17 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 17 A C 2.091 179.573 177.584 -0.171 0.000 1.191 17 A CA 1.869 53.635 52.037 -0.452 0.000 0.638 17 A CB -0.675 17.764 19.000 -0.936 0.000 0.823 17 A HN 0.527 nan 8.150 nan 0.000 0.451 18 L N -0.963 120.191 121.223 -0.115 0.000 2.558 18 L HA -0.010 4.330 4.340 -0.000 0.000 0.225 18 L C 2.243 179.070 176.870 -0.070 0.000 1.128 18 L CA 0.518 55.306 54.840 -0.088 0.000 0.868 18 L CB -0.396 41.573 42.059 -0.152 0.000 1.006 18 L HN 0.566 nan 8.230 nan 0.000 0.454 19 E N 1.389 121.547 120.200 -0.069 0.000 2.136 19 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 19 E C -0.578 175.999 176.600 -0.039 0.000 1.019 19 E CA 1.791 58.161 56.400 -0.050 0.000 0.819 19 E CB -0.571 29.100 29.700 -0.048 0.000 0.739 19 E HN 0.365 nan 8.360 nan 0.000 0.458 20 P HA -0.140 nan 4.420 nan 0.000 0.219 20 P C 1.192 178.477 177.300 -0.026 0.000 1.146 20 P CA 1.438 64.522 63.100 -0.027 0.000 0.808 20 P CB -0.047 31.641 31.700 -0.020 0.000 0.779 21 V N -4.823 115.074 119.914 -0.028 0.000 3.596 21 V HA 0.380 4.500 4.120 -0.000 0.000 0.289 21 V C 1.960 178.039 176.094 -0.025 0.000 1.336 21 V CA 0.367 62.652 62.300 -0.025 0.000 1.137 21 V CB -1.284 30.532 31.823 -0.013 0.000 0.966 21 V HN -0.020 nan 8.190 nan 0.000 0.428 22 A N 1.830 124.634 122.820 -0.027 0.000 1.882 22 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 22 A C 1.975 179.552 177.584 -0.013 0.000 1.253 22 A CA 2.779 54.804 52.037 -0.020 0.000 0.664 22 A CB -0.968 18.020 19.000 -0.020 0.000 0.838 22 A HN 0.601 nan 8.150 nan 0.000 0.460 23 D N -1.232 119.159 120.400 -0.016 0.000 2.178 23 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 23 D C 2.068 178.363 176.300 -0.007 0.000 0.980 23 D CA 1.300 55.294 54.000 -0.010 0.000 0.842 23 D CB -0.251 40.537 40.800 -0.019 0.000 0.948 23 D HN 0.408 nan 8.370 nan 0.000 0.472 24 Q N 0.850 120.632 119.800 -0.030 0.000 2.079 24 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 24 Q C 2.379 178.352 176.000 -0.044 0.000 0.974 24 Q CA 0.519 56.291 55.803 -0.051 0.000 0.840 24 Q CB -0.528 28.170 28.738 -0.066 0.000 0.898 24 Q HN 0.270 nan 8.270 nan 0.000 0.430 25 V N 0.454 120.359 119.914 -0.015 0.000 2.515 25 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 25 V C 2.006 178.098 176.094 -0.003 0.000 1.058 25 V CA 1.931 64.238 62.300 0.012 0.000 1.064 25 V CB -0.595 31.270 31.823 0.070 0.000 0.675 25 V HN 0.299 nan 8.190 nan 0.000 0.461 26 A N -0.420 122.402 122.820 0.004 0.000 1.898 26 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 26 A C 2.078 179.656 177.584 -0.010 0.000 1.181 26 A CA 2.114 54.153 52.037 0.003 0.000 0.620 26 A CB -1.103 17.902 19.000 0.008 0.000 0.819 26 A HN 0.897 nan 8.150 nan 0.000 0.442 27 H N -0.775 118.236 119.070 -0.099 0.000 2.267 27 H HA -0.178 4.378 4.556 0.000 0.000 0.297 27 H C 2.019 177.260 175.328 -0.145 0.000 1.080 27 H CA 2.397 58.376 56.048 -0.116 0.000 1.278 27 H CB -0.217 29.457 29.762 -0.146 0.000 1.365 27 H HN 0.264 nan 8.280 nan 0.000 0.489 28 M N 0.486 119.968 119.600 -0.197 0.000 2.128 28 M HA -0.183 4.297 4.480 -0.000 0.000 0.253 28 M C 2.597 178.776 176.300 -0.201 0.000 1.079 28 M CA 1.659 56.711 55.300 -0.413 0.000 1.082 28 M CB -1.805 30.226 32.600 -0.949 0.000 1.335 28 M HN 0.592 nan 8.290 nan 0.000 0.401 29 G N 0.530 109.257 108.800 -0.122 0.000 2.545 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G C 1.274 176.119 174.900 -0.092 0.000 1.218 29 G CA 1.187 46.253 45.100 -0.057 0.000 0.787 29 G HN 0.723 nan 8.290 nan 0.000 0.571 30 Q N -0.613 119.110 119.800 -0.127 0.000 2.291 30 Q HA 0.013 4.353 4.340 -0.000 0.000 0.205 30 Q C 2.221 178.132 176.000 -0.148 0.000 0.970 30 Q CA 1.143 56.870 55.803 -0.128 0.000 0.876 30 Q CB -0.519 28.146 28.738 -0.122 0.000 0.935 30 Q HN 0.559 nan 8.270 nan 0.000 0.455 31 F N 1.720 121.457 119.950 -0.356 0.000 2.084 31 F HA -0.098 4.430 4.527 0.000 0.000 0.296 31 F C 1.788 177.471 175.800 -0.196 0.000 1.111 31 F CA 1.079 58.886 58.000 -0.322 0.000 1.224 31 F CB -0.043 38.699 39.000 -0.430 0.000 0.991 31 F HN -0.032 nan 8.300 nan 0.000 0.471 32 L N 0.495 121.417 121.223 -0.501 0.000 1.989 32 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 32 L C 2.755 179.498 176.870 -0.211 0.000 1.071 32 L CA 1.836 56.358 54.840 -0.530 0.000 0.749 32 L CB -0.873 40.908 42.059 -0.463 0.000 0.890 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 R N -0.058 120.378 120.500 -0.106 0.000 2.096 33 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 33 R C 2.365 178.621 176.300 -0.073 0.000 1.139 33 R CA 1.548 57.628 56.100 -0.033 0.000 0.952 33 R CB -0.671 29.613 30.300 -0.027 0.000 0.854 33 R HN 0.406 nan 8.270 nan 0.000 0.436 34 A N 1.375 124.114 122.820 -0.135 0.000 1.940 34 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 34 A C 1.991 179.485 177.584 -0.150 0.000 1.176 34 A CA 1.378 53.340 52.037 -0.125 0.000 0.631 34 A CB -0.303 18.629 19.000 -0.112 0.000 0.814 34 A HN 0.228 nan 8.150 nan 0.000 0.446 35 E N -0.151 119.885 120.200 -0.273 0.000 2.077 35 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 35 E C 2.000 178.568 176.600 -0.053 0.000 0.989 35 E CA 1.224 57.503 56.400 -0.202 0.000 0.800 35 E CB -0.323 29.196 29.700 -0.300 0.000 0.746 35 E HN 0.759 nan 8.360 nan 0.000 0.452 36 I N 0.950 121.510 120.570 -0.017 0.000 2.202 36 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 36 I C 2.594 178.698 176.117 -0.021 0.000 1.091 36 I CA 0.965 62.258 61.300 -0.011 0.000 1.368 36 I CB -0.461 37.538 38.000 -0.002 0.000 1.058 36 I HN -0.011 nan 8.210 nan 0.000 0.410 37 A N 0.975 123.780 122.820 -0.025 0.000 1.927 37 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 37 A C 2.303 179.876 177.584 -0.018 0.000 1.185 37 A CA 2.178 54.202 52.037 -0.022 0.000 0.639 37 A CB -0.860 18.125 19.000 -0.026 0.000 0.820 37 A HN 0.474 nan 8.150 nan 0.000 0.451 38 A N -2.307 120.501 122.820 -0.021 0.000 2.276 38 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 38 A C 1.831 179.411 177.584 -0.005 0.000 1.230 38 A CA 1.113 53.144 52.037 -0.010 0.000 0.844 38 A CB -0.983 18.012 19.000 -0.007 0.000 0.860 38 A HN 1.947 nan 8.150 nan 0.000 0.486 39 G N 0.133 108.927 108.800 -0.010 0.000 2.345 39 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 39 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 39 G C 0.521 175.416 174.900 -0.009 0.000 1.058 39 G CA -0.045 45.050 45.100 -0.009 0.000 0.632 39 G HN 0.973 nan 8.290 nan 0.000 0.508 40 R N 1.400 121.901 120.500 0.002 0.000 2.539 40 R HA 0.600 4.940 4.340 -0.000 0.000 0.275 40 R C 0.512 176.816 176.300 0.006 0.000 1.077 40 R CA -0.160 55.948 56.100 0.013 0.000 1.097 40 R CB 0.552 30.878 30.300 0.044 0.000 1.018 40 R HN 0.647 nan 8.270 nan 0.000 0.483 41 R N 1.299 121.791 120.500 -0.013 0.000 2.643 41 R HA 0.352 4.692 4.340 -0.000 0.000 0.272 41 R C -0.850 175.449 176.300 -0.001 0.000 0.995 41 R CA -0.979 55.075 56.100 -0.077 0.000 1.032 41 R CB 0.630 30.841 30.300 -0.148 0.000 1.126 41 R HN 0.739 nan 8.270 nan 0.000 0.505 42 Y N -0.606 119.703 120.300 0.014 0.000 2.496 42 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 42 Y C 0.370 176.266 175.900 -0.007 0.000 1.140 42 Y CA -1.403 56.708 58.100 0.018 0.000 1.166 42 Y CB 0.783 39.317 38.460 0.125 0.000 1.249 42 Y HN 0.439 nan 8.280 nan 0.000 0.479 43 L N 2.294 123.605 121.223 0.147 0.000 2.189 43 L HA 0.292 4.632 4.340 -0.000 0.000 0.199 43 L C -0.917 176.010 176.870 0.094 0.000 1.074 43 L CA 0.478 55.349 54.840 0.052 0.000 0.783 43 L CB -1.629 40.437 42.059 0.012 0.000 0.955 43 L HN 0.576 nan 8.230 nan 0.000 0.460 44 P HA -0.177 nan 4.420 nan 0.000 0.219 44 P C -0.411 176.953 177.300 0.106 0.000 1.153 44 P CA 1.937 65.090 63.100 0.088 0.000 0.865 44 P CB -0.165 31.569 31.700 0.056 0.000 0.788 45 A N -3.491 119.439 122.820 0.183 0.000 2.435 45 A HA 0.227 4.547 4.320 -0.000 0.000 0.686 45 A C 1.265 178.958 177.584 0.182 0.000 0.138 45 A CA -0.129 51.978 52.037 0.115 0.000 0.025 45 A CB -1.931 17.095 19.000 0.044 0.000 3.974 45 A HN 0.376 nan 8.150 nan 0.000 0.548 46 G N 2.138 111.079 108.800 0.234 0.000 2.864 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.250 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.250 46 G C 1.734 176.720 174.900 0.142 0.000 1.154 46 G CA 1.853 47.097 45.100 0.241 0.000 0.755 46 G HN 2.092 nan 8.290 nan 0.000 0.697 47 S N 0.927 116.679 115.700 0.086 0.000 2.547 47 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 47 S C 1.854 176.475 174.600 0.035 0.000 0.980 47 S CA 0.990 59.221 58.200 0.053 0.000 0.941 47 S CB -0.114 63.106 63.200 0.034 0.000 0.763 47 S HN 0.463 nan 8.310 nan 0.000 0.532 48 N N 0.431 119.158 118.700 0.045 0.000 2.368 48 N HA 0.169 4.909 4.740 -0.000 0.000 0.178 48 N C 1.509 177.010 175.510 -0.015 0.000 1.076 48 N CA 0.168 53.229 53.050 0.017 0.000 0.889 48 N CB -0.206 38.298 38.487 0.029 0.000 1.040 48 N HN 0.123 nan 8.380 nan 0.000 0.463 49 V N 1.288 121.209 119.914 0.011 0.000 2.317 49 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 49 V C 1.620 177.626 176.094 -0.147 0.000 1.065 49 V CA 1.521 63.785 62.300 -0.061 0.000 1.049 49 V CB -0.238 31.593 31.823 0.012 0.000 0.651 49 V HN 0.293 nan 8.190 nan 0.000 0.450 50 L N -0.847 120.339 121.223 -0.061 0.000 2.818 50 L HA 0.223 4.563 4.340 -0.000 0.000 0.243 50 L C 2.131 178.919 176.870 -0.136 0.000 1.185 50 L CA 0.001 54.818 54.840 -0.039 0.000 0.988 50 L CB -0.296 41.852 42.059 0.149 0.000 1.292 50 L HN 0.203 nan 8.230 nan 0.000 0.519 51 R N 1.410 121.825 120.500 -0.142 0.000 2.103 51 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 51 R C 2.301 178.517 176.300 -0.141 0.000 1.142 51 R CA 1.723 57.757 56.100 -0.110 0.000 0.960 51 R CB -0.115 30.169 30.300 -0.027 0.000 0.858 51 R HN 0.401 nan 8.270 nan 0.000 0.439 52 A N 0.619 123.258 122.820 -0.301 0.000 1.954 52 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 52 A C 1.673 178.950 177.584 -0.512 0.000 1.199 52 A CA 1.828 53.603 52.037 -0.436 0.000 0.657 52 A CB -0.887 17.614 19.000 -0.833 0.000 0.823 52 A HN 0.481 nan 8.150 nan 0.000 0.463 53 F N -0.322 119.397 119.950 -0.385 0.000 2.693 53 F HA 0.121 4.648 4.527 -0.000 0.000 0.303 53 F C 1.901 177.495 175.800 -0.344 0.000 1.143 53 F CA 0.599 58.113 58.000 -0.810 0.000 1.389 53 F CB -0.129 38.264 39.000 -1.012 0.000 1.060 53 F HN 0.047 nan 8.300 nan 0.000 0.535 54 T N -0.736 113.746 114.554 -0.119 0.000 3.044 54 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 54 T C 0.482 175.060 174.700 -0.203 0.000 1.073 54 T CA 0.349 62.325 62.100 -0.208 0.000 1.125 54 T CB -0.147 68.473 68.868 -0.413 0.000 0.908 54 T HN -0.082 nan 8.240 nan 0.000 0.480 55 F N 1.938 122.005 119.950 0.195 0.000 2.410 55 F HA 0.352 4.879 4.527 -0.000 0.000 0.334 55 F C -2.189 173.846 175.800 0.393 0.000 1.134 55 F CA -2.928 55.211 58.000 0.231 0.000 1.227 55 F CB -0.239 38.864 39.000 0.172 0.000 1.194 55 F HN -0.186 nan 8.300 nan 0.000 0.571 56 P HA -0.103 nan 4.420 nan 0.000 0.262 56 P C 0.409 177.891 177.300 0.304 0.000 1.182 56 P CA 0.286 63.582 63.100 0.327 0.000 0.761 56 P CB 0.269 32.079 31.700 0.183 0.000 0.795 57 F N 4.908 124.755 119.950 -0.172 0.000 2.075 57 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 57 F C 1.778 177.359 175.800 -0.366 0.000 1.113 57 F CA 1.961 59.488 58.000 -0.788 0.000 1.218 57 F CB -0.474 37.702 39.000 -1.373 0.000 0.984 57 F HN 0.344 nan 8.300 nan 0.000 0.472 58 D N -0.736 119.488 120.400 -0.293 0.000 2.351 58 D HA -0.245 4.395 4.640 -0.000 0.000 0.216 58 D C 1.322 177.478 176.300 -0.240 0.000 0.968 58 D CA 1.122 54.923 54.000 -0.333 0.000 0.899 58 D CB -1.178 39.565 40.800 -0.096 0.000 0.907 58 D HN 0.563 nan 8.370 nan 0.000 0.514 59 N N 0.173 118.787 118.700 -0.143 0.000 2.236 59 N HA 0.021 4.761 4.740 -0.000 0.000 0.196 59 N C -0.206 175.256 175.510 -0.079 0.000 1.114 59 N CA -0.170 52.836 53.050 -0.073 0.000 0.859 59 N CB 0.883 39.377 38.487 0.011 0.000 0.982 59 N HN -0.113 nan 8.380 nan 0.000 0.493 60 V N 1.660 121.502 119.914 -0.119 0.000 2.572 60 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 60 V C 0.989 177.016 176.094 -0.112 0.000 1.039 60 V CA 0.542 62.798 62.300 -0.073 0.000 1.055 60 V CB 1.242 33.045 31.823 -0.034 0.000 0.969 60 V HN 0.287 nan 8.190 nan 0.000 0.482 61 R N 2.708 123.156 120.500 -0.087 0.000 2.517 61 R HA 0.378 4.718 4.340 -0.000 0.000 0.265 61 R C -0.822 175.438 176.300 -0.065 0.000 0.921 61 R CA 0.034 56.079 56.100 -0.091 0.000 1.054 61 R CB 1.330 31.566 30.300 -0.107 0.000 1.340 61 R HN 0.522 nan 8.270 nan 0.000 0.551 62 V N 1.821 121.705 119.914 -0.050 0.000 2.686 62 V HA 0.328 4.448 4.120 -0.000 0.000 0.306 62 V C -1.450 174.651 176.094 0.011 0.000 1.065 62 V CA -0.974 61.316 62.300 -0.016 0.000 0.894 62 V CB 2.351 34.175 31.823 0.002 0.000 1.004 62 V HN -0.021 nan 8.190 nan 0.000 0.424 63 L N 6.412 127.639 121.223 0.005 0.000 2.296 63 L HA 0.690 5.030 4.340 -0.000 0.000 0.286 63 L C -0.659 176.183 176.870 -0.046 0.000 1.023 63 L CA 0.166 55.017 54.840 0.018 0.000 0.812 63 L CB 1.193 43.275 42.059 0.039 0.000 1.223 63 L HN 0.592 nan 8.230 nan 0.000 0.421 64 I N 7.064 127.615 120.570 -0.031 0.000 2.555 64 I HA 0.227 4.397 4.170 -0.000 0.000 0.275 64 I C -0.156 175.966 176.117 0.008 0.000 1.082 64 I CA -0.875 60.349 61.300 -0.126 0.000 1.167 64 I CB 1.472 39.384 38.000 -0.147 0.000 1.312 64 I HN 0.465 nan 8.210 nan 0.000 0.493 65 V N 4.886 124.795 119.914 -0.009 0.000 2.715 65 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 65 V C 0.484 176.647 176.094 0.115 0.000 1.054 65 V CA 0.484 62.806 62.300 0.037 0.000 1.077 65 V CB 1.099 32.940 31.823 0.029 0.000 0.972 65 V HN 0.723 nan 8.190 nan 0.000 0.484 66 G N 3.808 112.586 108.800 -0.036 0.000 3.108 66 G HA2 0.509 4.469 3.960 -0.000 0.000 0.268 66 G HA3 0.509 4.469 3.960 -0.000 0.000 0.268 66 G C -0.458 174.342 174.900 -0.166 0.000 1.361 66 G CA -0.400 44.555 45.100 -0.242 0.000 1.047 66 G HN 0.767 nan 8.290 nan 0.000 0.540 67 Q N -0.922 118.754 119.800 -0.207 0.000 1.956 67 Q HA 0.182 4.522 4.340 -0.000 0.000 0.555 67 Q C 0.146 176.049 176.000 -0.161 0.000 0.966 67 Q CA 0.335 56.060 55.803 -0.130 0.000 0.791 67 Q CB 0.057 28.739 28.738 -0.093 0.000 2.750 67 Q HN 0.712 nan 8.270 nan 0.000 0.344 68 D N 0.235 120.535 120.400 -0.167 0.000 2.494 68 D HA 0.339 4.979 4.640 -0.000 0.000 0.259 68 D C -2.529 173.617 176.300 -0.257 0.000 1.109 68 D CA -1.958 51.943 54.000 -0.165 0.000 1.040 68 D CB -0.017 40.737 40.800 -0.077 0.000 1.175 68 D HN -0.098 nan 8.370 nan 0.000 0.584 69 P HA 0.084 nan 4.420 nan 0.000 0.272 69 P C -0.620 176.561 177.300 -0.198 0.000 1.240 69 P CA -0.125 62.829 63.100 -0.244 0.000 0.791 69 P CB 0.010 31.633 31.700 -0.128 0.000 0.978 70 Y N 1.486 121.754 120.300 -0.053 0.000 2.620 70 Y HA -0.008 4.542 4.550 -0.000 0.000 0.330 70 Y C -0.662 175.207 175.900 -0.052 0.000 1.186 70 Y CA -1.037 57.046 58.100 -0.028 0.000 1.467 70 Y CB -0.872 37.613 38.460 0.042 0.000 1.262 70 Y HN 0.448 nan 8.280 nan 0.000 0.550 71 P HA -0.158 nan 4.420 nan 0.000 0.216 71 P C 0.558 177.834 177.300 -0.040 0.000 1.150 71 P CA 1.294 64.401 63.100 0.013 0.000 0.837 71 P CB 0.113 31.820 31.700 0.011 0.000 0.786 72 T N 0.432 114.919 114.554 -0.111 0.000 2.806 72 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 72 T C -2.653 171.902 174.700 -0.242 0.000 0.966 72 T CA -2.403 59.539 62.100 -0.262 0.000 1.060 72 T CB 0.440 69.014 68.868 -0.489 0.000 0.927 72 T HN -0.179 nan 8.240 nan 0.000 0.485 73 P HA 0.257 nan 4.420 nan 0.000 0.266 73 P C 1.031 178.334 177.300 0.005 0.000 1.195 73 P CA 0.946 64.015 63.100 -0.052 0.000 0.768 73 P CB 0.329 32.004 31.700 -0.043 0.000 0.838 74 G N 1.058 109.904 108.800 0.077 0.000 2.241 74 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.244 74 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.244 74 G C 1.006 176.053 174.900 0.245 0.000 0.998 74 G CA 0.273 45.461 45.100 0.146 0.000 0.621 74 G HN 0.671 nan 8.290 nan 0.000 0.519 75 H N 0.513 119.594 119.070 0.018 0.000 2.316 75 H HA 0.453 5.009 4.556 -0.000 0.000 0.314 75 H C 2.145 177.538 175.328 0.108 0.000 1.057 75 H CA 0.196 56.251 56.048 0.011 0.000 1.402 75 H CB 0.071 29.787 29.762 -0.078 0.000 1.443 75 H HN 0.580 nan 8.280 nan 0.000 0.559 76 A N 1.966 124.982 122.820 0.327 0.000 2.526 76 A HA 0.092 4.412 4.320 -0.000 0.000 0.267 76 A C 0.872 178.538 177.584 0.136 0.000 1.095 76 A CA 0.304 52.493 52.037 0.254 0.000 0.775 76 A CB 0.050 19.140 19.000 0.149 0.000 1.036 76 A HN 0.290 nan 8.150 nan 0.000 0.510 77 V N 3.372 123.353 119.914 0.112 0.000 3.376 77 V HA 0.443 4.563 4.120 -0.000 0.000 0.313 77 V C 1.411 177.526 176.094 0.035 0.000 1.393 77 V CA 1.107 63.448 62.300 0.068 0.000 1.125 77 V CB -0.594 31.268 31.823 0.065 0.000 1.037 77 V HN 1.955 nan 8.190 nan 0.000 0.440 78 G N 0.983 109.784 108.800 0.002 0.000 2.141 78 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 78 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 78 G C -0.217 174.632 174.900 -0.085 0.000 0.982 78 G CA 0.427 45.499 45.100 -0.047 0.000 0.662 78 G HN 0.591 nan 8.290 nan 0.000 0.527 79 L N -0.437 120.745 121.223 -0.069 0.000 2.556 79 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 79 L C 0.482 177.309 176.870 -0.070 0.000 0.955 79 L CA -1.168 53.631 54.840 -0.068 0.000 0.850 79 L CB 1.751 43.812 42.059 0.003 0.000 1.398 79 L HN 0.040 nan 8.230 nan 0.000 0.412 80 S N 0.861 116.518 115.700 -0.071 0.000 2.573 80 S HA 0.117 4.587 4.470 -0.000 0.000 0.297 80 S C 0.696 175.326 174.600 0.051 0.000 1.280 80 S CA 0.368 58.487 58.200 -0.135 0.000 1.061 80 S CB -0.284 62.985 63.200 0.115 0.000 0.812 80 S HN 0.640 nan 8.310 nan 0.000 0.500 81 F N -0.299 119.616 119.950 -0.059 0.000 2.699 81 F HA -0.297 4.230 4.527 -0.000 0.000 0.530 81 F C 1.399 177.297 175.800 0.164 0.000 0.522 81 F CA 1.185 59.228 58.000 0.071 0.000 0.781 81 F CB -1.630 37.443 39.000 0.121 0.000 1.596 81 F HN 0.549 nan 8.300 nan 0.000 0.259 82 S N 0.435 116.270 115.700 0.225 0.000 2.576 82 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 82 S C 0.019 174.709 174.600 0.150 0.000 1.339 82 S CA -0.109 58.145 58.200 0.091 0.000 1.039 82 S CB 0.880 64.093 63.200 0.021 0.000 0.902 82 S HN 0.538 nan 8.310 nan 0.000 0.516 83 V N 1.768 121.690 119.914 0.013 0.000 3.166 83 V HA 0.973 5.093 4.120 -0.000 0.000 0.317 83 V C 0.235 176.317 176.094 -0.021 0.000 1.136 83 V CA -0.978 61.317 62.300 -0.008 0.000 1.035 83 V CB 0.830 32.560 31.823 -0.155 0.000 1.110 83 V HN 1.055 nan 8.190 nan 0.000 0.450 84 A N 1.057 123.868 122.820 -0.015 0.000 2.425 84 A HA 0.579 4.899 4.320 -0.000 0.000 0.249 84 A C -1.294 176.287 177.584 -0.006 0.000 1.084 84 A CA -0.888 51.148 52.037 -0.002 0.000 0.781 84 A CB -0.253 18.756 19.000 0.014 0.000 1.019 84 A HN 0.831 nan 8.150 nan 0.000 0.490 85 P HA -0.193 nan 4.420 nan 0.000 0.217 85 P C 0.694 178.019 177.300 0.043 0.000 1.148 85 P CA 1.736 64.852 63.100 0.026 0.000 0.828 85 P CB 0.048 31.758 31.700 0.017 0.000 0.783 86 D N -1.134 119.278 120.400 0.020 0.000 2.317 86 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 86 D C 0.435 176.734 176.300 -0.002 0.000 0.966 86 D CA 0.308 54.316 54.000 0.014 0.000 0.876 86 D CB -0.995 39.811 40.800 0.010 0.000 0.927 86 D HN -0.016 nan 8.370 nan 0.000 0.519 87 V N 1.883 121.777 119.914 -0.033 0.000 2.434 87 V HA 0.011 4.131 4.120 -0.000 0.000 0.281 87 V C 1.467 177.541 176.094 -0.033 0.000 1.005 87 V CA -0.013 62.210 62.300 -0.129 0.000 1.089 87 V CB 0.520 32.133 31.823 -0.351 0.000 0.978 87 V HN 0.011 nan 8.190 nan 0.000 0.474 88 R N 7.195 127.655 120.500 -0.068 0.000 2.023 88 R HA 0.217 4.557 4.340 -0.000 0.000 0.217 88 R C -1.617 174.555 176.300 -0.214 0.000 1.255 88 R CA 0.377 56.413 56.100 -0.106 0.000 0.981 88 R CB -0.736 29.505 30.300 -0.098 0.000 0.853 88 R HN 0.583 nan 8.270 nan 0.000 0.463 89 P HA 0.111 nan 4.420 nan 0.000 0.279 89 P C -1.196 176.047 177.300 -0.095 0.000 1.318 89 P CA -0.221 62.750 63.100 -0.214 0.000 0.819 89 P CB -0.177 31.452 31.700 -0.118 0.000 0.927 90 W N 4.175 125.423 121.300 -0.086 0.000 2.359 90 W HA 0.616 5.276 4.660 -0.000 0.000 0.344 90 W C -2.669 173.775 176.519 -0.126 0.000 1.170 90 W CA -3.622 53.633 57.345 -0.151 0.000 1.296 90 W CB -1.725 27.647 29.460 -0.147 0.000 1.197 90 W HN 0.218 nan 8.180 nan 0.000 0.618 91 P HA -0.071 nan 4.420 nan 0.000 0.260 91 P C 1.132 178.521 177.300 0.148 0.000 1.172 91 P CA 0.144 63.268 63.100 0.040 0.000 0.760 91 P CB 0.470 32.086 31.700 -0.140 0.000 0.773 92 R N 2.027 122.612 120.500 0.142 0.000 2.117 92 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 92 R C 1.981 178.341 176.300 0.099 0.000 1.143 92 R CA 1.619 57.804 56.100 0.142 0.000 0.968 92 R CB -1.142 29.226 30.300 0.113 0.000 0.863 92 R HN 0.465 nan 8.270 nan 0.000 0.444 93 S N 1.380 117.139 115.700 0.099 0.000 2.374 93 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 93 S C 1.859 176.390 174.600 -0.115 0.000 1.037 93 S CA 1.248 59.459 58.200 0.018 0.000 1.024 93 S CB -0.271 63.073 63.200 0.240 0.000 0.861 93 S HN 0.173 nan 8.310 nan 0.000 0.456 94 L N 1.581 122.758 121.223 -0.077 0.000 2.109 94 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 94 L C 2.301 178.885 176.870 -0.477 0.000 1.086 94 L CA 1.581 56.192 54.840 -0.382 0.000 0.760 94 L CB -1.123 40.647 42.059 -0.481 0.000 0.910 94 L HN 0.226 nan 8.230 nan 0.000 0.437 95 A N -0.129 122.646 122.820 -0.076 0.000 1.851 95 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 95 A C 2.122 179.826 177.584 0.201 0.000 1.195 95 A CA 2.045 54.226 52.037 0.241 0.000 0.622 95 A CB -0.887 18.351 19.000 0.396 0.000 0.831 95 A HN 0.570 nan 8.150 nan 0.000 0.444 96 N N 0.117 118.897 118.700 0.134 0.000 2.069 96 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 96 N C 1.669 177.310 175.510 0.218 0.000 1.031 96 N CA 1.649 54.821 53.050 0.203 0.000 0.852 96 N CB -0.602 37.868 38.487 -0.028 0.000 1.018 96 N HN 0.572 nan 8.380 nan 0.000 0.423 97 I N 0.564 121.103 120.570 -0.051 0.000 2.091 97 I HA -0.335 3.835 4.170 -0.000 0.000 0.240 97 I C 1.869 178.253 176.117 0.446 0.000 1.046 97 I CA 1.245 62.602 61.300 0.096 0.000 1.306 97 I CB -0.376 37.524 38.000 -0.167 0.000 1.018 97 I HN 0.002 nan 8.210 nan 0.000 0.404 98 F N 0.953 120.983 119.950 0.134 0.000 2.154 98 F HA -0.258 4.268 4.527 -0.000 0.000 0.301 98 F C 2.383 178.346 175.800 0.272 0.000 1.087 98 F CA 1.265 59.298 58.000 0.056 0.000 1.274 98 F CB -1.182 37.745 39.000 -0.122 0.000 1.009 98 F HN 0.193 nan 8.300 nan 0.000 0.485 99 D N -0.079 120.623 120.400 0.503 0.000 2.078 99 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 99 D C 2.225 178.774 176.300 0.415 0.000 0.990 99 D CA 1.439 55.696 54.000 0.430 0.000 0.827 99 D CB -0.448 40.619 40.800 0.445 0.000 0.975 99 D HN 0.172 nan 8.370 nan 0.000 0.451 100 E N 0.165 120.649 120.200 0.474 0.000 2.130 100 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 100 E C 2.089 178.902 176.600 0.355 0.000 0.998 100 E CA 1.023 57.589 56.400 0.277 0.000 0.806 100 E CB -0.629 28.978 29.700 -0.155 0.000 0.738 100 E HN 0.450 nan 8.360 nan 0.000 0.459 101 Y N 1.016 121.576 120.300 0.433 0.000 2.128 101 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 101 Y C 2.343 178.299 175.900 0.095 0.000 1.154 101 Y CA 2.939 61.221 58.100 0.302 0.000 1.149 101 Y CB -1.053 37.463 38.460 0.093 0.000 0.976 101 Y HN 0.198 nan 8.280 nan 0.000 0.505 102 T N -1.422 113.359 114.554 0.379 0.000 2.915 102 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 102 T C 2.064 176.775 174.700 0.019 0.000 1.071 102 T CA 0.995 63.181 62.100 0.144 0.000 1.132 102 T CB -0.927 68.080 68.868 0.231 0.000 0.878 102 T HN 0.406 nan 8.240 nan 0.000 0.479 103 A N 1.896 124.754 122.820 0.064 0.000 1.897 103 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 103 A C 2.235 179.790 177.584 -0.049 0.000 1.181 103 A CA 1.655 53.696 52.037 0.007 0.000 0.620 103 A CB -0.820 18.197 19.000 0.028 0.000 0.821 103 A HN 0.502 nan 8.150 nan 0.000 0.443 104 D N -0.503 119.870 120.400 -0.044 0.000 2.103 104 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 104 D C 0.703 176.887 176.300 -0.193 0.000 0.978 104 D CA 0.720 54.671 54.000 -0.082 0.000 0.829 104 D CB -0.070 40.737 40.800 0.012 0.000 0.981 104 D HN 0.387 nan 8.370 nan 0.000 0.464 105 L N -0.901 120.110 121.223 -0.353 0.000 2.334 105 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 105 L C 1.784 178.316 176.870 -0.564 0.000 1.018 105 L CA -0.534 53.925 54.840 -0.635 0.000 0.811 105 L CB 1.791 43.180 42.059 -1.116 0.000 1.271 105 L HN -0.114 nan 8.230 nan 0.000 0.443 106 G N -0.038 108.411 108.800 -0.585 0.000 2.559 106 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.216 106 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.216 106 G C 0.505 175.338 174.900 -0.113 0.000 1.126 106 G CA 0.072 45.015 45.100 -0.262 0.000 0.778 106 G HN 0.452 nan 8.290 nan 0.000 0.543 107 Y N 0.981 121.212 120.300 -0.115 0.000 2.459 107 Y HA 0.226 4.776 4.550 0.000 0.000 0.349 107 Y C -1.525 174.391 175.900 0.028 0.000 1.266 107 Y CA -2.143 55.926 58.100 -0.051 0.000 1.483 107 Y CB 0.183 38.593 38.460 -0.083 0.000 1.362 107 Y HN 0.012 nan 8.280 nan 0.000 0.628 108 P HA 0.126 nan 4.420 nan 0.000 0.278 108 P C -1.145 176.266 177.300 0.185 0.000 1.258 108 P CA -0.708 62.490 63.100 0.162 0.000 0.811 108 P CB 0.678 32.437 31.700 0.098 0.000 1.063 109 L N 2.994 124.290 121.223 0.122 0.000 2.455 109 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 109 L C -2.193 174.631 176.870 -0.078 0.000 1.174 109 L CA -1.427 53.445 54.840 0.053 0.000 0.869 109 L CB -0.879 41.253 42.059 0.122 0.000 1.130 109 L HN 0.286 nan 8.230 nan 0.000 0.474 110 P HA 0.052 nan 4.420 nan 0.000 0.266 110 P C 0.205 177.428 177.300 -0.128 0.000 1.193 110 P CA 0.194 62.987 63.100 -0.512 0.000 0.770 110 P CB 0.575 31.427 31.700 -1.413 0.000 0.836 111 S N 0.652 116.313 115.700 -0.064 0.000 2.428 111 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 111 S C 0.775 175.514 174.600 0.231 0.000 1.014 111 S CA 0.973 59.221 58.200 0.079 0.000 0.957 111 S CB -0.679 62.535 63.200 0.023 0.000 0.784 111 S HN 0.753 nan 8.310 nan 0.000 0.499 112 N N -1.298 117.483 118.700 0.136 0.000 3.039 112 N HA 0.415 5.155 4.740 -0.000 0.000 0.257 112 N C -0.194 175.210 175.510 -0.177 0.000 1.497 112 N CA -0.493 52.711 53.050 0.257 0.000 0.861 112 N CB 0.269 38.860 38.487 0.174 0.000 1.479 112 N HN -0.110 nan 8.380 nan 0.000 0.547 113 G N -1.064 107.585 108.800 -0.251 0.000 3.530 113 G HA2 0.104 4.064 3.960 -0.000 0.000 0.269 113 G HA3 0.104 4.064 3.960 -0.000 0.000 0.269 113 G C -0.809 173.965 174.900 -0.211 0.000 1.314 113 G CA -0.080 44.772 45.100 -0.414 0.000 1.441 113 G HN 0.627 nan 8.290 nan 0.000 0.595 114 D N 0.578 120.883 120.400 -0.158 0.000 2.412 114 D HA 0.270 4.910 4.640 -0.000 0.000 0.224 114 D C 0.871 177.031 176.300 -0.234 0.000 1.093 114 D CA -0.695 53.219 54.000 -0.143 0.000 0.850 114 D CB 1.335 42.081 40.800 -0.090 0.000 1.046 114 D HN -0.116 nan 8.370 nan 0.000 0.507 115 L N 3.207 124.281 121.223 -0.247 0.000 2.592 115 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 115 L C 2.194 178.943 176.870 -0.202 0.000 1.127 115 L CA 0.473 55.083 54.840 -0.384 0.000 0.884 115 L CB -0.808 41.061 42.059 -0.317 0.000 1.065 115 L HN 0.418 nan 8.230 nan 0.000 0.457 116 T N 0.512 114.993 114.554 -0.122 0.000 2.620 116 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 116 T C -0.367 174.263 174.700 -0.117 0.000 1.044 116 T CA 1.796 63.841 62.100 -0.091 0.000 1.161 116 T CB -1.533 67.328 68.868 -0.013 0.000 0.862 116 T HN 0.263 nan 8.240 nan 0.000 0.438 117 P HA -0.180 nan 4.420 nan 0.000 0.216 117 P C 1.035 178.389 177.300 0.090 0.000 1.154 117 P CA 1.450 64.541 63.100 -0.016 0.000 0.865 117 P CB -0.314 31.384 31.700 -0.002 0.000 0.789 118 W N 0.426 121.692 121.300 -0.057 0.000 2.338 118 W HA -0.003 4.657 4.660 0.000 0.000 0.304 118 W C 2.813 179.228 176.519 -0.173 0.000 1.212 118 W CA 0.919 58.234 57.345 -0.050 0.000 1.264 118 W CB -1.957 27.578 29.460 0.124 0.000 1.142 118 W HN 0.022 nan 8.180 nan 0.000 0.512 119 A N 0.674 123.466 122.820 -0.047 0.000 1.898 119 A HA -0.204 4.115 4.320 -0.000 0.000 0.216 119 A C 1.911 179.056 177.584 -0.732 0.000 1.181 119 A CA 1.741 53.527 52.037 -0.419 0.000 0.620 119 A CB -0.941 17.665 19.000 -0.656 0.000 0.819 119 A HN 0.527 nan 8.150 nan 0.000 0.442 120 Q N -1.132 118.285 119.800 -0.639 0.000 2.415 120 Q HA 0.109 4.449 4.340 -0.000 0.000 0.206 120 Q C 1.031 176.976 176.000 -0.091 0.000 0.946 120 Q CA 0.440 56.043 55.803 -0.334 0.000 0.951 120 Q CB -0.033 28.661 28.738 -0.074 0.000 1.026 120 Q HN 0.626 nan 8.270 nan 0.000 0.510 121 R N -0.341 120.093 120.500 -0.109 0.000 2.476 121 R HA 0.208 4.548 4.340 -0.000 0.000 0.276 121 R C 0.430 176.663 176.300 -0.112 0.000 0.941 121 R CA 0.434 56.481 56.100 -0.088 0.000 1.088 121 R CB 1.297 31.535 30.300 -0.103 0.000 1.216 121 R HN 0.406 nan 8.270 nan 0.000 0.533 122 G N 0.708 109.457 108.800 -0.085 0.000 2.148 122 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.157 122 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.157 122 G C -0.265 174.592 174.900 -0.072 0.000 1.012 122 G CA -0.538 44.527 45.100 -0.060 0.000 0.677 122 G HN 0.062 nan 8.290 nan 0.000 0.506 123 V N 1.828 121.700 119.914 -0.070 0.000 2.318 123 V HA 0.542 4.662 4.120 -0.000 0.000 0.271 123 V C 0.492 176.625 176.094 0.065 0.000 1.030 123 V CA -0.699 61.591 62.300 -0.016 0.000 0.844 123 V CB 1.307 33.136 31.823 0.009 0.000 1.015 123 V HN 0.479 nan 8.190 nan 0.000 0.460 124 L N 7.406 128.686 121.223 0.095 0.000 2.342 124 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 124 L C -0.000 176.924 176.870 0.090 0.000 1.095 124 L CA 0.485 55.404 54.840 0.132 0.000 0.843 124 L CB 0.230 42.428 42.059 0.231 0.000 1.201 124 L HN 0.545 nan 8.230 nan 0.000 0.445 125 L N 6.545 127.808 121.223 0.067 0.000 2.466 125 L HA 0.228 4.568 4.340 -0.000 0.000 0.248 125 L C -0.386 176.466 176.870 -0.030 0.000 1.240 125 L CA -0.398 54.490 54.840 0.081 0.000 1.180 125 L CB 0.169 42.313 42.059 0.141 0.000 1.413 125 L HN 0.526 nan 8.230 nan 0.000 0.406 126 L N 1.992 123.190 121.223 -0.042 0.000 2.260 126 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 126 L C 0.183 176.984 176.870 -0.115 0.000 1.057 126 L CA 0.088 54.853 54.840 -0.124 0.000 0.811 126 L CB 0.549 42.578 42.059 -0.050 0.000 1.184 126 L HN 0.266 nan 8.230 nan 0.000 0.429 127 N N 3.457 122.042 118.700 -0.191 0.000 2.503 127 N HA 0.214 4.954 4.740 -0.000 0.000 0.267 127 N C 0.940 176.372 175.510 -0.131 0.000 1.214 127 N CA -0.290 52.641 53.050 -0.199 0.000 0.959 127 N CB 1.013 39.340 38.487 -0.267 0.000 1.142 127 N HN 0.487 nan 8.380 nan 0.000 0.455 128 R N 0.223 120.672 120.500 -0.085 0.000 2.115 128 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 128 R C -0.183 176.114 176.300 -0.005 0.000 1.100 128 R CA 0.722 56.813 56.100 -0.015 0.000 0.980 128 R CB 0.139 30.445 30.300 0.010 0.000 0.875 128 R HN 0.272 nan 8.270 nan 0.000 0.445 129 V N 1.540 121.413 119.914 -0.068 0.000 2.483 129 V HA 0.183 4.303 4.120 -0.000 0.000 0.297 129 V C 0.933 176.853 176.094 -0.291 0.000 1.027 129 V CA -0.344 61.922 62.300 -0.057 0.000 0.855 129 V CB 2.228 34.090 31.823 0.065 0.000 0.995 129 V HN 0.103 nan 8.190 nan 0.000 0.424 130 L N 3.239 124.005 121.223 -0.761 0.000 2.529 130 L HA 0.173 4.513 4.340 -0.000 0.000 0.223 130 L C 1.023 177.572 176.870 -0.535 0.000 1.113 130 L CA 0.655 54.967 54.840 -0.881 0.000 0.861 130 L CB 0.168 41.312 42.059 -1.524 0.000 1.012 130 L HN 0.863 nan 8.230 nan 0.000 0.461 131 T N -3.333 111.078 114.554 -0.239 0.000 2.838 131 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 131 T C -0.725 174.002 174.700 0.045 0.000 1.113 131 T CA -0.820 61.345 62.100 0.109 0.000 1.008 131 T CB 2.815 71.967 68.868 0.474 0.000 1.259 131 T HN -0.235 nan 8.240 nan 0.000 0.520 132 V N 0.288 120.064 119.914 -0.230 0.000 2.915 132 V HA 0.523 4.643 4.120 -0.000 0.000 0.273 132 V C -1.028 174.773 176.094 -0.489 0.000 1.538 132 V CA -0.923 61.031 62.300 -0.578 0.000 0.946 132 V CB 2.040 33.750 31.823 -0.190 0.000 1.183 132 V HN 1.255 nan 8.190 nan 0.000 0.446 133 R N 7.370 127.539 120.500 -0.552 0.000 2.522 133 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 133 R C -2.499 173.764 176.300 -0.061 0.000 1.032 133 R CA -0.545 55.491 56.100 -0.106 0.000 1.049 133 R CB 0.770 31.108 30.300 0.063 0.000 0.956 133 R HN 0.512 nan 8.270 nan 0.000 0.422 134 P HA -0.049 nan 4.420 nan 0.000 0.266 134 P C -0.285 177.001 177.300 -0.023 0.000 1.193 134 P CA 0.570 63.651 63.100 -0.031 0.000 0.770 134 P CB 0.605 32.286 31.700 -0.031 0.000 0.836 135 S N -0.457 115.226 115.700 -0.029 0.000 3.017 135 S HA -0.273 4.197 4.470 -0.000 0.000 0.283 135 S C 0.212 174.807 174.600 -0.007 0.000 1.304 135 S CA 1.616 59.803 58.200 -0.021 0.000 1.224 135 S CB -2.168 61.020 63.200 -0.020 0.000 1.480 135 S HN 0.687 nan 8.310 nan 0.000 0.698 136 N N 1.872 120.569 118.700 -0.005 0.000 2.800 136 N HA 0.335 5.075 4.740 -0.000 0.000 0.240 136 N C -2.844 172.670 175.510 0.006 0.000 1.096 136 N CA -1.397 51.660 53.050 0.010 0.000 0.877 136 N CB 1.058 39.565 38.487 0.033 0.000 1.138 136 N HN 0.187 nan 8.380 nan 0.000 0.509 137 P HA 0.005 nan 4.420 nan 0.000 0.265 137 P C 0.358 177.666 177.300 0.015 0.000 1.193 137 P CA 0.437 63.537 63.100 0.000 0.000 0.765 137 P CB 1.102 32.803 31.700 0.002 0.000 0.823 138 A N 2.513 125.341 122.820 0.014 0.000 3.413 138 A HA -0.261 4.059 4.320 -0.000 0.000 0.268 138 A C 1.862 179.502 177.584 0.092 0.000 1.128 138 A CA 1.686 53.748 52.037 0.042 0.000 1.062 138 A CB -2.984 16.031 19.000 0.026 0.000 1.121 138 A HN 0.646 nan 8.150 nan 0.000 0.895 139 S N -1.167 114.596 115.700 0.106 0.000 2.465 139 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 139 S C 1.011 175.838 174.600 0.378 0.000 1.000 139 S CA 1.599 59.915 58.200 0.193 0.000 0.964 139 S CB -0.794 62.514 63.200 0.180 0.000 0.763 139 S HN 0.850 nan 8.310 nan 0.000 0.512 140 H N 0.335 119.483 119.070 0.131 0.000 2.487 140 H HA 0.339 4.895 4.556 -0.000 0.000 0.290 140 H C 0.619 176.015 175.328 0.114 0.000 1.081 140 H CA -0.699 55.448 56.048 0.166 0.000 1.116 140 H CB 0.368 30.306 29.762 0.292 0.000 1.560 140 H HN 0.314 nan 8.280 nan 0.000 0.548 141 R N 0.283 120.886 120.500 0.172 0.000 2.594 141 R HA 0.094 4.434 4.340 -0.000 0.000 0.272 141 R C 1.034 177.357 176.300 0.038 0.000 1.074 141 R CA 0.927 57.087 56.100 0.100 0.000 1.105 141 R CB 0.292 30.631 30.300 0.066 0.000 1.008 141 R HN 0.460 nan 8.270 nan 0.000 0.472 142 G N 2.781 111.596 108.800 0.023 0.000 2.225 142 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.272 142 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.272 142 G C 0.672 175.507 174.900 -0.108 0.000 0.996 142 G CA 1.094 46.176 45.100 -0.029 0.000 0.710 142 G HN 0.624 nan 8.290 nan 0.000 0.522 143 K N -0.188 120.118 120.400 -0.156 0.000 2.525 143 K HA 0.407 4.727 4.320 -0.000 0.000 0.192 143 K C 1.959 178.273 176.600 -0.475 0.000 1.029 143 K CA 1.304 57.356 56.287 -0.390 0.000 1.029 143 K CB -0.167 31.991 32.500 -0.569 0.000 0.814 143 K HN 1.214 nan 8.250 nan 0.000 0.503 144 G N -1.694 106.929 108.800 -0.294 0.000 2.318 144 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.172 144 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.172 144 G C 0.926 175.699 174.900 -0.210 0.000 1.002 144 G CA -0.100 44.825 45.100 -0.293 0.000 0.697 144 G HN 0.304 nan 8.290 nan 0.000 0.483 145 W N 1.141 122.413 121.300 -0.047 0.000 2.354 145 W HA 0.161 4.821 4.660 -0.000 0.000 0.315 145 W C 2.462 178.985 176.519 0.008 0.000 1.206 145 W CA 1.400 58.745 57.345 -0.000 0.000 1.290 145 W CB -0.017 29.457 29.460 0.023 0.000 1.152 145 W HN 0.305 nan 8.180 nan 0.000 0.489 146 E N 0.427 120.773 120.200 0.243 0.000 2.113 146 E HA -0.324 4.026 4.350 -0.000 0.000 0.210 146 E C 2.120 178.793 176.600 0.122 0.000 1.040 146 E CA 2.299 58.789 56.400 0.150 0.000 0.847 146 E CB -1.110 28.641 29.700 0.085 0.000 0.755 146 E HN 0.263 nan 8.360 nan 0.000 0.459 147 A N 0.344 123.211 122.820 0.078 0.000 1.948 147 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 147 A C 2.470 180.102 177.584 0.080 0.000 1.177 147 A CA 1.878 53.944 52.037 0.049 0.000 0.636 147 A CB -0.716 18.281 19.000 -0.006 0.000 0.815 147 A HN 0.158 nan 8.150 nan 0.000 0.449 148 V N 0.206 120.203 119.914 0.139 0.000 2.255 148 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 148 V C 2.960 179.156 176.094 0.170 0.000 1.038 148 V CA 2.370 64.766 62.300 0.161 0.000 1.008 148 V CB -1.754 30.252 31.823 0.306 0.000 0.645 148 V HN 0.789 nan 8.190 nan 0.000 0.449 149 T N -1.255 113.433 114.554 0.222 0.000 2.720 149 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 149 T C 1.683 176.488 174.700 0.176 0.000 1.037 149 T CA 1.828 64.057 62.100 0.214 0.000 1.144 149 T CB -0.508 68.456 68.868 0.159 0.000 0.864 149 T HN 0.557 nan 8.240 nan 0.000 0.444 150 E N 0.108 120.389 120.200 0.135 0.000 2.049 150 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 150 E C 2.591 179.260 176.600 0.115 0.000 1.007 150 E CA 1.418 57.883 56.400 0.109 0.000 0.809 150 E CB -0.501 29.247 29.700 0.079 0.000 0.749 150 E HN 0.625 nan 8.360 nan 0.000 0.450 151 C N 0.716 120.077 119.300 0.102 0.000 2.429 151 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 151 C C 2.912 177.986 174.990 0.140 0.000 1.262 151 C CA 1.108 60.180 59.018 0.089 0.000 1.733 151 C CB -0.996 26.774 27.740 0.051 0.000 2.010 151 C HN 0.492 nan 8.230 nan 0.000 0.483 152 A N 0.578 123.514 122.820 0.193 0.000 1.883 152 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 152 A C 2.067 179.905 177.584 0.423 0.000 1.186 152 A CA 2.188 54.455 52.037 0.383 0.000 0.624 152 A CB -0.734 18.525 19.000 0.431 0.000 0.822 152 A HN 0.675 nan 8.150 nan 0.000 0.444 153 I N -1.155 119.592 120.570 0.295 0.000 2.179 153 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 153 I C 2.755 178.980 176.117 0.180 0.000 1.088 153 I CA 1.428 62.867 61.300 0.232 0.000 1.357 153 I CB -0.389 37.708 38.000 0.162 0.000 1.051 153 I HN 0.257 nan 8.210 nan 0.000 0.409 154 R N 0.723 121.310 120.500 0.145 0.000 2.103 154 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 154 R C 2.454 178.827 176.300 0.122 0.000 1.142 154 R CA 1.675 57.840 56.100 0.108 0.000 0.960 154 R CB -0.558 29.791 30.300 0.082 0.000 0.858 154 R HN 0.427 nan 8.270 nan 0.000 0.439 155 A N 1.196 124.113 122.820 0.162 0.000 1.883 155 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 155 A C 2.196 179.950 177.584 0.283 0.000 1.186 155 A CA 1.273 53.425 52.037 0.191 0.000 0.624 155 A CB -0.627 18.461 19.000 0.147 0.000 0.822 155 A HN 0.206 nan 8.150 nan 0.000 0.444 156 L N -0.851 120.543 121.223 0.285 0.000 2.012 156 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 156 L C 3.169 180.063 176.870 0.041 0.000 1.073 156 L CA 1.239 56.143 54.840 0.107 0.000 0.748 156 L CB -0.688 41.437 42.059 0.109 0.000 0.891 156 L HN 0.469 nan 8.230 nan 0.000 0.431 157 A N 0.099 122.961 122.820 0.070 0.000 1.892 157 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 157 A C 2.449 180.052 177.584 0.031 0.000 1.188 157 A CA 2.069 54.130 52.037 0.041 0.000 0.631 157 A CB -0.841 18.189 19.000 0.049 0.000 0.822 157 A HN 0.449 nan 8.150 nan 0.000 0.447 158 A N -0.423 122.429 122.820 0.053 0.000 2.121 158 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 158 A C 1.447 179.052 177.584 0.035 0.000 1.154 158 A CA 0.488 52.552 52.037 0.045 0.000 0.679 158 A CB -0.314 18.719 19.000 0.055 0.000 0.795 158 A HN 0.626 nan 8.150 nan 0.000 0.458 159 R N -1.454 119.061 120.500 0.026 0.000 2.827 159 R HA 0.346 4.686 4.340 -0.000 0.000 0.269 159 R C 1.497 177.778 176.300 -0.031 0.000 1.048 159 R CA 0.102 56.194 56.100 -0.013 0.000 1.173 159 R CB 0.223 30.451 30.300 -0.120 0.000 1.070 159 R HN 0.203 nan 8.270 nan 0.000 0.498 160 A N 1.590 124.387 122.820 -0.037 0.000 1.898 160 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 160 A C 1.095 178.648 177.584 -0.052 0.000 1.181 160 A CA 1.213 53.228 52.037 -0.036 0.000 0.620 160 A CB -0.509 18.473 19.000 -0.030 0.000 0.819 160 A HN 0.793 nan 8.150 nan 0.000 0.442 161 A N 0.531 123.302 122.820 -0.082 0.000 2.520 161 A HA 0.459 4.779 4.320 -0.000 0.000 0.235 161 A C -2.185 175.351 177.584 -0.079 0.000 1.065 161 A CA -0.841 51.140 52.037 -0.092 0.000 0.764 161 A CB -0.531 18.386 19.000 -0.138 0.000 1.002 161 A HN 0.304 nan 8.150 nan 0.000 0.502 162 P HA 0.410 nan 4.420 nan 0.000 0.270 162 P C -0.881 176.383 177.300 -0.060 0.000 1.223 162 P CA -0.103 62.967 63.100 -0.051 0.000 0.785 162 P CB 0.491 32.166 31.700 -0.043 0.000 0.923 163 L N 1.787 122.984 121.223 -0.043 0.000 2.543 163 L HA 0.409 4.749 4.340 -0.000 0.000 0.265 163 L C -1.588 175.268 176.870 -0.023 0.000 0.945 163 L CA -0.564 54.252 54.840 -0.040 0.000 0.869 163 L CB 1.947 43.982 42.059 -0.039 0.000 1.294 163 L HN 0.015 nan 8.230 nan 0.000 0.405 164 V N 4.401 124.303 119.914 -0.020 0.000 2.394 164 V HA 0.859 4.979 4.120 -0.000 0.000 0.282 164 V C 0.402 176.485 176.094 -0.017 0.000 1.031 164 V CA -0.010 62.283 62.300 -0.012 0.000 0.881 164 V CB 1.254 33.079 31.823 0.003 0.000 0.982 164 V HN 0.951 nan 8.190 nan 0.000 0.451 165 A N 6.931 129.736 122.820 -0.025 0.000 2.303 165 A HA 0.831 5.151 4.320 -0.000 0.000 0.320 165 A C -0.435 177.096 177.584 -0.088 0.000 1.192 165 A CA -0.569 51.442 52.037 -0.043 0.000 0.821 165 A CB 0.832 19.821 19.000 -0.019 0.000 1.188 165 A HN 0.944 nan 8.150 nan 0.000 0.492 166 I N 1.389 121.850 120.570 -0.181 0.000 2.362 166 I HA 0.623 4.793 4.170 -0.000 0.000 0.289 166 I C -1.884 173.988 176.117 -0.407 0.000 0.994 166 I CA -0.786 60.337 61.300 -0.295 0.000 1.158 166 I CB 1.276 39.042 38.000 -0.390 0.000 1.315 166 I HN 0.309 nan 8.210 nan 0.000 0.451 167 L N 7.879 128.981 121.223 -0.203 0.000 2.277 167 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 167 L C -0.870 176.067 176.870 0.111 0.000 1.028 167 L CA -0.202 54.596 54.840 -0.070 0.000 0.835 167 L CB 0.807 42.875 42.059 0.016 0.000 1.215 167 L HN 0.559 nan 8.230 nan 0.000 0.425 168 W N 4.320 125.637 121.300 0.028 0.000 2.308 168 W HA 0.662 5.322 4.660 -0.000 0.000 0.311 168 W C 0.806 177.385 176.519 0.101 0.000 1.088 168 W CA -0.684 56.645 57.345 -0.027 0.000 1.309 168 W CB 0.938 30.255 29.460 -0.237 0.000 1.229 168 W HN 0.692 nan 8.180 nan 0.000 0.427 169 G N 2.704 111.689 108.800 0.310 0.000 2.663 169 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 169 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 169 G C 0.572 175.571 174.900 0.165 0.000 1.288 169 G CA -0.881 44.368 45.100 0.250 0.000 0.836 169 G HN 0.357 nan 8.290 nan 0.000 0.584 170 R N 0.043 120.612 120.500 0.116 0.000 2.127 170 R HA 0.052 4.392 4.340 -0.000 0.000 0.217 170 R C 2.179 178.524 176.300 0.074 0.000 1.074 170 R CA 1.499 57.649 56.100 0.083 0.000 0.991 170 R CB -0.757 29.580 30.300 0.061 0.000 0.895 170 R HN 0.774 nan 8.270 nan 0.000 0.450 171 D N 0.818 121.262 120.400 0.072 0.000 2.158 171 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 171 D C 1.711 178.052 176.300 0.069 0.000 0.995 171 D CA 1.571 55.607 54.000 0.059 0.000 0.846 171 D CB 0.145 40.974 40.800 0.048 0.000 0.941 171 D HN 0.206 nan 8.370 nan 0.000 0.456 172 A N -0.220 122.659 122.820 0.098 0.000 1.877 172 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 172 A C 2.375 180.000 177.584 0.068 0.000 1.186 172 A CA 1.851 53.943 52.037 0.092 0.000 0.620 172 A CB -0.804 18.274 19.000 0.129 0.000 0.822 172 A HN 0.263 nan 8.150 nan 0.000 0.443 173 S N 0.136 115.879 115.700 0.071 0.000 2.402 173 S HA -0.192 4.278 4.470 -0.000 0.000 0.233 173 S C 2.067 176.694 174.600 0.045 0.000 1.030 173 S CA 1.916 60.149 58.200 0.055 0.000 1.003 173 S CB -0.909 62.324 63.200 0.056 0.000 0.813 173 S HN 0.909 nan 8.310 nan 0.000 0.477 174 T N 0.265 114.846 114.554 0.044 0.000 2.918 174 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 174 T C 1.246 175.968 174.700 0.037 0.000 1.104 174 T CA 0.850 62.973 62.100 0.037 0.000 1.114 174 T CB -0.404 68.486 68.868 0.036 0.000 0.855 174 T HN 0.185 nan 8.240 nan 0.000 0.518 175 L N 0.108 121.355 121.223 0.041 0.000 2.558 175 L HA 0.412 4.752 4.340 -0.000 0.000 0.225 175 L C 2.419 179.310 176.870 0.036 0.000 1.128 175 L CA 0.685 55.550 54.840 0.041 0.000 0.868 175 L CB -0.547 41.539 42.059 0.046 0.000 1.006 175 L HN 0.214 nan 8.230 nan 0.000 0.454 176 K N 0.738 121.158 120.400 0.033 0.000 2.063 176 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 176 K C -0.514 176.101 176.600 0.026 0.000 1.048 176 K CA 1.427 57.730 56.287 0.028 0.000 0.928 176 K CB -0.623 31.893 32.500 0.026 0.000 0.713 176 K HN 0.236 nan 8.250 nan 0.000 0.442 177 P HA -0.183 nan 4.420 nan 0.000 0.217 177 P C 1.392 178.708 177.300 0.026 0.000 1.151 177 P CA 1.247 64.361 63.100 0.023 0.000 0.828 177 P CB -0.078 31.635 31.700 0.022 0.000 0.788 178 M N 0.017 119.636 119.600 0.031 0.000 2.255 178 M HA -0.117 4.363 4.480 -0.000 0.000 0.259 178 M C 0.776 177.100 176.300 0.039 0.000 1.071 178 M CA 1.563 56.885 55.300 0.038 0.000 1.074 178 M CB -0.559 32.069 32.600 0.046 0.000 1.384 178 M HN -0.124 nan 8.290 nan 0.000 0.415 179 L N -1.103 120.140 121.223 0.034 0.000 2.494 179 L HA 0.615 4.955 4.340 -0.000 0.000 0.251 179 L C 0.110 176.993 176.870 0.022 0.000 1.119 179 L CA -0.984 53.874 54.840 0.031 0.000 1.026 179 L CB 0.035 42.113 42.059 0.031 0.000 1.370 179 L HN -0.029 nan 8.230 nan 0.000 0.426 180 A N 2.546 125.379 122.820 0.022 0.000 2.625 180 A HA 0.258 4.578 4.320 -0.000 0.000 0.289 180 A C 1.362 178.953 177.584 0.012 0.000 1.411 180 A CA 0.521 52.568 52.037 0.016 0.000 1.035 180 A CB -0.556 18.454 19.000 0.016 0.000 0.992 180 A HN 1.025 nan 8.150 nan 0.000 0.580 181 A N 2.932 125.759 122.820 0.011 0.000 3.196 181 A HA 0.350 4.670 4.320 -0.000 0.000 0.275 181 A C 1.482 179.068 177.584 0.004 0.000 2.036 181 A CA 0.622 52.663 52.037 0.007 0.000 1.503 181 A CB -0.957 18.047 19.000 0.007 0.000 0.918 181 A HN 1.145 nan 8.150 nan 0.000 0.599 182 G N 1.120 109.922 108.800 0.003 0.000 2.564 182 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.212 182 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.212 182 G C 1.099 175.997 174.900 -0.004 0.000 1.199 182 G CA 0.573 45.673 45.100 0.000 0.000 0.832 182 G HN 0.728 nan 8.290 nan 0.000 0.565 183 N N -0.457 118.240 118.700 -0.006 0.000 2.236 183 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 183 N C -0.228 175.274 175.510 -0.014 0.000 1.114 183 N CA -0.132 52.911 53.050 -0.012 0.000 0.859 183 N CB -0.109 38.367 38.487 -0.018 0.000 0.982 183 N HN 0.162 nan 8.380 nan 0.000 0.493 184 C N 1.460 120.755 119.300 -0.007 0.000 2.319 184 C HA 0.646 5.106 4.460 -0.000 0.000 0.323 184 C C 0.222 175.210 174.990 -0.003 0.000 1.277 184 C CA -1.005 58.009 59.018 -0.006 0.000 1.517 184 C CB 1.054 28.795 27.740 0.001 0.000 2.206 184 C HN 0.036 nan 8.230 nan 0.000 0.486 185 V N 2.644 122.554 119.914 -0.006 0.000 2.483 185 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 185 V C 0.348 176.439 176.094 -0.005 0.000 1.035 185 V CA -0.307 61.991 62.300 -0.004 0.000 0.896 185 V CB 1.598 33.419 31.823 -0.004 0.000 0.986 185 V HN 1.027 nan 8.190 nan 0.000 0.447 186 A N 5.931 128.750 122.820 -0.002 0.000 2.287 186 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 186 A C -0.458 177.125 177.584 -0.002 0.000 1.220 186 A CA -0.568 51.466 52.037 -0.005 0.000 0.835 186 A CB 0.620 19.621 19.000 0.002 0.000 1.180 186 A HN 0.978 nan 8.150 nan 0.000 0.500 187 I N -0.327 120.236 120.570 -0.011 0.000 2.412 187 I HA 0.770 4.940 4.170 -0.000 0.000 0.296 187 I C -0.374 175.759 176.117 0.026 0.000 0.987 187 I CA -0.434 60.868 61.300 0.004 0.000 1.180 187 I CB 1.616 39.612 38.000 -0.006 0.000 1.340 187 I HN 0.609 nan 8.210 nan 0.000 0.455 188 E N 3.923 124.158 120.200 0.058 0.000 2.320 188 E HA 0.768 5.118 4.350 -0.000 0.000 0.264 188 E C -1.097 175.589 176.600 0.145 0.000 0.923 188 E CA -0.889 55.575 56.400 0.107 0.000 0.796 188 E CB 2.299 32.048 29.700 0.081 0.000 1.262 188 E HN 0.870 nan 8.360 nan 0.000 0.428 189 S N 0.117 115.942 115.700 0.208 0.000 2.565 189 S HA 0.463 4.933 4.470 -0.000 0.000 0.274 189 S C -3.082 171.611 174.600 0.156 0.000 1.144 189 S CA -1.460 56.843 58.200 0.172 0.000 0.849 189 S CB 1.175 64.492 63.200 0.195 0.000 1.103 189 S HN 0.134 nan 8.310 nan 0.000 0.455 190 P HA 0.172 nan 4.420 nan 0.000 0.270 190 P C -0.279 177.024 177.300 0.006 0.000 1.223 190 P CA -0.073 63.074 63.100 0.077 0.000 0.785 190 P CB 0.150 31.885 31.700 0.058 0.000 0.923 191 H N 4.081 123.108 119.070 -0.072 0.000 2.972 191 H HA -0.008 4.548 4.556 -0.000 0.000 0.343 191 H C -1.281 173.756 175.328 -0.485 0.000 1.054 191 H CA -0.894 55.041 56.048 -0.187 0.000 1.412 191 H CB 0.569 30.297 29.762 -0.057 0.000 1.385 191 H HN 0.272 nan 8.280 nan 0.000 0.600 192 P HA -0.087 nan 4.420 nan 0.000 0.239 192 P C 0.529 177.518 177.300 -0.518 0.000 1.184 192 P CA 0.259 62.504 63.100 -1.426 0.000 0.760 192 P CB 0.038 30.445 31.700 -2.155 0.000 0.884 193 S N 1.436 117.189 115.700 0.089 0.000 2.558 193 S HA 0.025 4.495 4.470 -0.000 0.000 0.291 193 S C -1.103 173.505 174.600 0.013 0.000 1.306 193 S CA -0.875 57.403 58.200 0.129 0.000 1.056 193 S CB 0.044 63.327 63.200 0.138 0.000 0.836 193 S HN -0.024 nan 8.310 nan 0.000 0.504 194 P HA -0.163 nan 4.420 nan 0.000 0.218 194 P C 1.390 178.733 177.300 0.071 0.000 1.150 194 P CA 0.809 63.955 63.100 0.075 0.000 0.841 194 P CB 0.054 31.803 31.700 0.082 0.000 0.784 195 L N -0.908 120.345 121.223 0.050 0.000 2.275 195 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 195 L C 1.625 178.523 176.870 0.047 0.000 1.119 195 L CA 2.201 57.068 54.840 0.044 0.000 0.790 195 L CB -0.521 41.554 42.059 0.027 0.000 0.919 195 L HN 0.026 nan 8.230 nan 0.000 0.443 196 S N -3.296 112.428 115.700 0.040 0.000 2.728 196 S HA 0.349 4.818 4.470 -0.000 0.000 0.257 196 S C 1.794 176.405 174.600 0.019 0.000 1.060 196 S CA 0.064 58.286 58.200 0.037 0.000 1.126 196 S CB -0.181 63.042 63.200 0.038 0.000 1.099 196 S HN 0.261 nan 8.310 nan 0.000 0.617 197 A N 3.139 125.943 122.820 -0.027 0.000 1.892 197 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 197 A C 2.359 179.996 177.584 0.088 0.000 1.188 197 A CA 2.293 54.240 52.037 -0.150 0.000 0.631 197 A CB -1.399 17.365 19.000 -0.393 0.000 0.822 197 A HN 0.995 nan 8.150 nan 0.000 0.447 198 S N -0.707 115.174 115.700 0.301 0.000 2.507 198 S HA -0.062 4.408 4.470 -0.000 0.000 0.235 198 S C 1.492 176.209 174.600 0.195 0.000 0.988 198 S CA 0.696 59.119 58.200 0.371 0.000 0.944 198 S CB -0.292 63.060 63.200 0.253 0.000 0.762 198 S HN 0.531 nan 8.310 nan 0.000 0.526 199 R N 0.893 121.469 120.500 0.127 0.000 2.320 199 R HA 0.239 4.579 4.340 -0.000 0.000 0.211 199 R C 1.383 177.724 176.300 0.069 0.000 0.931 199 R CA 0.707 56.857 56.100 0.082 0.000 1.071 199 R CB -0.023 30.315 30.300 0.064 0.000 1.025 199 R HN 0.650 nan 8.270 nan 0.000 0.495 200 G N -0.188 108.657 108.800 0.076 0.000 2.935 200 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 200 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 200 G C 0.477 175.390 174.900 0.021 0.000 0.984 200 G CA -0.224 44.904 45.100 0.045 0.000 0.790 200 G HN 0.261 nan 8.290 nan 0.000 0.538 201 F N 1.985 121.832 119.950 -0.171 0.000 2.039 201 F HA 0.467 4.994 4.527 -0.000 0.000 0.294 201 F C 1.089 176.728 175.800 -0.268 0.000 1.130 201 F CA 0.052 57.848 58.000 -0.340 0.000 1.189 201 F CB -0.354 38.279 39.000 -0.612 0.000 0.983 201 F HN -0.044 nan 8.300 nan 0.000 0.471 202 F N 1.536 121.305 119.950 -0.302 0.000 2.623 202 F HA 0.307 4.834 4.527 -0.000 0.000 0.383 202 F C 1.539 177.165 175.800 -0.291 0.000 1.077 202 F CA 0.931 58.716 58.000 -0.358 0.000 1.268 202 F CB -0.242 38.695 39.000 -0.105 0.000 1.053 202 F HN 0.431 nan 8.300 nan 0.000 0.571 203 G N 0.996 109.734 108.800 -0.103 0.000 2.217 203 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.246 203 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.246 203 G C 1.373 176.176 174.900 -0.162 0.000 0.990 203 G CA 0.663 45.701 45.100 -0.104 0.000 0.627 203 G HN 0.936 nan 8.290 nan 0.000 0.522 204 S N 0.445 115.983 115.700 -0.269 0.000 2.442 204 S HA 0.000 4.470 4.470 -0.000 0.000 0.236 204 S C 1.403 175.875 174.600 -0.213 0.000 1.007 204 S CA 1.403 59.469 58.200 -0.223 0.000 0.965 204 S CB -0.215 62.843 63.200 -0.237 0.000 0.773 204 S HN 1.096 nan 8.310 nan 0.000 0.504 205 R N 0.533 120.871 120.500 -0.269 0.000 3.264 205 R HA -0.095 4.245 4.340 -0.000 0.000 0.251 205 R C -2.011 174.143 176.300 -0.243 0.000 0.971 205 R CA 0.916 56.886 56.100 -0.215 0.000 0.658 205 R CB -2.679 27.545 30.300 -0.127 0.000 1.095 205 R HN 0.512 nan 8.270 nan 0.000 0.443 206 P HA -0.110 nan 4.420 nan 0.000 0.222 206 P C 1.271 178.330 177.300 -0.401 0.000 1.153 206 P CA 0.927 63.803 63.100 -0.374 0.000 0.798 206 P CB -0.051 31.415 31.700 -0.389 0.000 0.796 207 F N 1.757 121.538 119.950 -0.282 0.000 2.098 207 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 207 F C 2.835 178.567 175.800 -0.114 0.000 1.107 207 F CA 1.813 59.478 58.000 -0.558 0.000 1.234 207 F CB -1.785 36.532 39.000 -1.138 0.000 1.002 207 F HN -0.015 nan 8.300 nan 0.000 0.472 208 S N 0.499 116.230 115.700 0.052 0.000 2.371 208 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 208 S C 2.090 176.729 174.600 0.064 0.000 1.029 208 S CA 0.632 58.879 58.200 0.078 0.000 0.978 208 S CB -0.648 62.552 63.200 0.000 0.000 0.833 208 S HN 0.284 nan 8.310 nan 0.000 0.466 209 R N 1.526 122.029 120.500 0.004 0.000 2.105 209 R HA -0.020 4.320 4.340 -0.000 0.000 0.239 209 R C 2.725 179.046 176.300 0.034 0.000 1.135 209 R CA 1.322 57.422 56.100 -0.001 0.000 0.967 209 R CB -0.917 29.361 30.300 -0.037 0.000 0.861 209 R HN 0.600 nan 8.270 nan 0.000 0.442 210 A N 1.657 124.521 122.820 0.072 0.000 1.883 210 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 210 A C 1.828 179.486 177.584 0.123 0.000 1.186 210 A CA 1.642 53.750 52.037 0.118 0.000 0.624 210 A CB -0.477 18.670 19.000 0.245 0.000 0.822 210 A HN 0.261 nan 8.150 nan 0.000 0.444 211 N N -0.011 118.797 118.700 0.181 0.000 2.039 211 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 211 N C 1.662 177.207 175.510 0.058 0.000 1.044 211 N CA 1.685 54.807 53.050 0.122 0.000 0.847 211 N CB -0.644 37.948 38.487 0.174 0.000 1.030 211 N HN 0.654 nan 8.380 nan 0.000 0.422 212 E N 0.748 120.979 120.200 0.052 0.000 2.136 212 E HA -0.213 4.137 4.350 -0.000 0.000 0.202 212 E C 2.102 178.711 176.600 0.016 0.000 1.019 212 E CA 0.871 57.286 56.400 0.025 0.000 0.819 212 E CB -0.329 29.381 29.700 0.017 0.000 0.739 212 E HN 0.321 nan 8.360 nan 0.000 0.458 213 L N 0.505 121.740 121.223 0.019 0.000 2.017 213 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 213 L C 2.537 179.408 176.870 0.003 0.000 1.073 213 L CA 0.914 55.759 54.840 0.009 0.000 0.745 213 L CB -0.278 41.787 42.059 0.009 0.000 0.894 213 L HN 0.173 nan 8.230 nan 0.000 0.432 214 L N -1.241 119.985 121.223 0.005 0.000 1.994 214 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 214 L C 2.516 179.378 176.870 -0.013 0.000 1.071 214 L CA 1.017 55.850 54.840 -0.011 0.000 0.745 214 L CB -0.533 41.514 42.059 -0.020 0.000 0.892 214 L HN 0.042 nan 8.230 nan 0.000 0.431 215 V N 0.265 120.176 119.914 -0.005 0.000 2.332 215 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 215 V C 2.580 178.670 176.094 -0.008 0.000 1.055 215 V CA 2.087 64.383 62.300 -0.007 0.000 1.038 215 V CB -1.310 30.512 31.823 -0.000 0.000 0.651 215 V HN 0.616 nan 8.190 nan 0.000 0.450 216 G N -1.085 107.712 108.800 -0.004 0.000 2.479 216 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 216 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 216 G C 1.389 176.284 174.900 -0.009 0.000 1.115 216 G CA 0.727 45.824 45.100 -0.005 0.000 0.757 216 G HN 0.504 nan 8.290 nan 0.000 0.560 217 M N 0.238 119.831 119.600 -0.012 0.000 2.431 217 M HA 0.263 4.743 4.480 -0.000 0.000 0.237 217 M C 1.530 177.819 176.300 -0.019 0.000 1.130 217 M CA 0.435 55.725 55.300 -0.015 0.000 1.002 217 M CB 0.725 33.314 32.600 -0.018 0.000 1.524 217 M HN 0.258 nan 8.290 nan 0.000 0.482 218 G N 1.528 110.317 108.800 -0.017 0.000 2.221 218 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.265 218 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.265 218 G C -0.009 174.876 174.900 -0.025 0.000 1.041 218 G CA 0.247 45.336 45.100 -0.019 0.000 0.807 218 G HN 0.647 nan 8.290 nan 0.000 0.502 219 A N -0.817 121.985 122.820 -0.030 0.000 2.282 219 A HA 0.827 5.147 4.320 -0.000 0.000 0.324 219 A C 0.284 177.844 177.584 -0.040 0.000 1.119 219 A CA -0.596 51.417 52.037 -0.040 0.000 0.880 219 A CB 0.861 19.832 19.000 -0.048 0.000 1.294 219 A HN 0.231 nan 8.150 nan 0.000 0.493 220 E N 1.655 121.824 120.200 -0.051 0.000 2.313 220 E HA 0.312 4.662 4.350 -0.000 0.000 0.276 220 E C -2.287 174.270 176.600 -0.072 0.000 1.031 220 E CA -1.721 54.647 56.400 -0.054 0.000 0.857 220 E CB 0.419 30.084 29.700 -0.058 0.000 1.040 220 E HN 0.396 nan 8.360 nan 0.000 0.408 221 P HA 0.133 nan 4.420 nan 0.000 0.272 221 P C 0.017 177.210 177.300 -0.179 0.000 1.223 221 P CA -0.438 62.611 63.100 -0.083 0.000 0.784 221 P CB 0.774 32.454 31.700 -0.032 0.000 0.923 222 I N 2.926 123.299 120.570 -0.329 0.000 2.588 222 I HA -0.040 4.130 4.170 -0.000 0.000 0.283 222 I C 1.871 177.612 176.117 -0.627 0.000 1.119 222 I CA 0.356 61.261 61.300 -0.657 0.000 1.419 222 I CB -0.167 37.044 38.000 -1.315 0.000 1.394 222 I HN 0.507 nan 8.210 nan 0.000 0.562 223 D N 5.517 125.669 120.400 -0.413 0.000 2.097 223 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 223 D C 0.584 176.886 176.300 0.004 0.000 0.989 223 D CA 0.942 54.851 54.000 -0.151 0.000 0.827 223 D CB 0.235 40.997 40.800 -0.064 0.000 0.966 223 D HN 0.566 nan 8.370 nan 0.000 0.456 224 W N -0.540 120.803 121.300 0.073 0.000 3.028 224 W HA -0.305 4.355 4.660 -0.000 0.000 0.210 224 W C 0.517 177.225 176.519 0.315 0.000 0.619 224 W CA 0.196 57.660 57.345 0.199 0.000 0.469 224 W CB -1.106 28.428 29.460 0.123 0.000 2.728 224 W HN 0.196 nan 8.180 nan 0.000 0.408 225 R N 0.382 121.306 120.500 0.707 0.000 1.523 225 R HA -0.142 4.198 4.340 -0.000 0.000 0.408 225 R C -0.548 175.807 176.300 0.091 0.000 1.263 225 R CA 1.063 57.225 56.100 0.105 0.000 0.934 225 R CB -1.180 28.815 30.300 -0.508 0.000 2.954 225 R HN 0.868 nan 8.270 nan 0.000 0.496 226 L N 2.503 123.735 121.223 0.015 0.000 3.360 226 L HA 0.410 4.750 4.340 -0.000 0.000 0.303 226 L C -1.522 175.263 176.870 -0.142 0.000 1.218 226 L CA -0.653 54.130 54.840 -0.096 0.000 1.059 226 L CB -0.921 41.009 42.059 -0.216 0.000 1.468 226 L HN 0.383 nan 8.230 nan 0.000 0.614 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 227 P CB 0.000 31.661 31.700 -0.065 0.000 0.726