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 2bsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQNAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.753 174.900 -0.245 0.000 0.946 1 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 2 S N 0.459 115.986 115.700 -0.289 0.000 2.617 2 S HA 0.721 5.194 4.470 0.006 0.000 0.269 2 S C -0.726 173.554 174.600 -0.534 0.000 1.292 2 S CA -0.312 57.736 58.200 -0.253 0.000 1.010 2 S CB 0.597 63.724 63.200 -0.122 0.000 0.944 2 S HN 0.518 nan 8.310 nan 0.000 0.536 3 H N -0.055 119.024 119.070 0.014 0.000 3.016 3 H HA 0.561 5.120 4.556 0.006 0.000 0.362 3 H C -0.713 174.640 175.328 0.042 0.000 1.233 3 H CA -0.620 55.441 56.048 0.021 0.000 1.124 3 H CB 1.908 31.676 29.762 0.009 0.000 1.850 3 H HN 0.704 nan 8.280 nan 0.000 0.549 4 S N 1.301 117.111 115.700 0.183 0.000 2.595 4 S HA 0.711 5.184 4.470 0.006 0.000 0.281 4 S C -0.654 174.033 174.600 0.144 0.000 1.117 4 S CA -0.929 57.352 58.200 0.135 0.000 0.873 4 S CB 2.945 66.190 63.200 0.074 0.000 1.108 4 S HN 0.609 nan 8.310 nan 0.000 0.477 5 M N 1.790 121.465 119.600 0.124 0.000 2.386 5 M HA 0.664 5.147 4.480 0.006 0.000 0.293 5 M C -1.796 174.500 176.300 -0.007 0.000 1.120 5 M CA -0.373 55.001 55.300 0.123 0.000 0.909 5 M CB 1.691 34.403 32.600 0.186 0.000 1.661 5 M HN 0.812 nan 8.290 nan 0.000 0.452 6 R N 3.077 123.491 120.500 -0.143 0.000 2.698 6 R HA 0.470 4.813 4.340 0.006 0.000 0.275 6 R C -2.176 173.709 176.300 -0.693 0.000 1.001 6 R CA -0.617 55.220 56.100 -0.439 0.000 0.896 6 R CB 1.827 31.779 30.300 -0.582 0.000 1.218 6 R HN 0.716 nan 8.270 nan 0.000 0.462 7 Y N 1.356 121.240 120.300 -0.694 0.000 2.350 7 Y HA 0.496 5.049 4.550 0.005 0.000 0.338 7 Y C -0.411 174.978 175.900 -0.852 0.000 0.961 7 Y CA -0.642 57.051 58.100 -0.678 0.000 1.100 7 Y CB 1.434 39.439 38.460 -0.758 0.000 1.179 7 Y HN 0.363 nan 8.280 nan 0.000 0.454 8 F N 2.734 122.529 119.950 -0.259 0.000 2.458 8 F HA 0.552 5.083 4.527 0.005 0.000 0.336 8 F C -0.391 175.160 175.800 -0.416 0.000 1.114 8 F CA -0.881 57.007 58.000 -0.186 0.000 0.987 8 F CB 1.244 40.225 39.000 -0.032 0.000 1.130 8 F HN 0.478 nan 8.300 nan 0.000 0.458 9 H N -0.738 118.442 119.070 0.184 0.000 2.768 9 H HA 0.671 5.230 4.556 0.005 0.000 0.371 9 H C -0.614 174.751 175.328 0.061 0.000 1.151 9 H CA -1.289 54.780 56.048 0.035 0.000 1.165 9 H CB 2.075 31.926 29.762 0.148 0.000 1.722 9 H HN 0.511 nan 8.280 nan 0.000 0.543 10 T N 0.793 115.388 114.554 0.068 0.000 3.172 10 T HA 0.570 4.923 4.350 0.006 0.000 0.320 10 T C -1.141 173.630 174.700 0.118 0.000 1.085 10 T CA -0.630 61.535 62.100 0.109 0.000 1.052 10 T CB 0.805 69.713 68.868 0.066 0.000 1.107 10 T HN 0.507 nan 8.240 nan 0.000 0.458 11 S N 2.590 118.415 115.700 0.207 0.000 2.482 11 S HA 0.770 5.244 4.470 0.006 0.000 0.303 11 S C -0.839 173.859 174.600 0.164 0.000 1.091 11 S CA -0.631 57.717 58.200 0.247 0.000 1.057 11 S CB 1.581 64.969 63.200 0.314 0.000 1.031 11 S HN 0.747 nan 8.310 nan 0.000 0.485 12 V N 3.306 123.301 119.914 0.134 0.000 2.482 12 V HA 0.447 4.570 4.120 0.006 0.000 0.295 12 V C 0.159 176.304 176.094 0.085 0.000 1.026 12 V CA -0.927 61.428 62.300 0.091 0.000 0.856 12 V CB 1.689 33.543 31.823 0.051 0.000 1.001 12 V HN 0.969 nan 8.190 nan 0.000 0.424 13 S N 4.821 120.573 115.700 0.088 0.000 2.592 13 S HA 0.618 5.092 4.470 0.006 0.000 0.271 13 S C 0.104 174.726 174.600 0.037 0.000 1.326 13 S CA -0.729 57.517 58.200 0.076 0.000 1.024 13 S CB 0.666 63.930 63.200 0.108 0.000 0.921 13 S HN 0.904 nan 8.310 nan 0.000 0.527 14 R N -0.388 120.132 120.500 0.033 0.000 2.754 14 R HA 0.342 4.685 4.340 0.006 0.000 0.255 14 R C -3.415 172.895 176.300 0.017 0.000 1.723 14 R CA -1.627 54.482 56.100 0.014 0.000 1.596 14 R CB -0.212 30.097 30.300 0.015 0.000 1.424 14 R HN 0.336 nan 8.270 nan 0.000 0.662 15 P HA -0.058 nan 4.420 nan 0.000 0.257 15 P C 0.959 178.267 177.300 0.014 0.000 1.162 15 P CA 2.010 65.123 63.100 0.021 0.000 0.762 15 P CB 0.633 32.347 31.700 0.024 0.000 0.753 16 G N 3.411 112.219 108.800 0.015 0.000 2.176 16 G HA2 -0.302 3.662 3.960 0.006 0.000 0.253 16 G HA3 -0.302 3.662 3.960 0.006 0.000 0.253 16 G C 0.645 175.551 174.900 0.009 0.000 0.979 16 G CA -0.271 44.836 45.100 0.011 0.000 0.641 16 G HN 0.574 nan 8.290 nan 0.000 0.530 17 R N 0.097 120.603 120.500 0.011 0.000 2.690 17 R HA 0.493 4.837 4.340 0.006 0.000 0.419 17 R C 1.098 177.407 176.300 0.015 0.000 1.090 17 R CA 0.405 56.511 56.100 0.010 0.000 1.064 17 R CB 0.577 30.881 30.300 0.007 0.000 1.391 17 R HN 1.448 nan 8.270 nan 0.000 0.586 18 G N 1.097 109.908 108.800 0.017 0.000 2.627 18 G HA2 -0.212 3.751 3.960 0.006 0.000 0.214 18 G HA3 -0.212 3.751 3.960 0.006 0.000 0.214 18 G C -0.687 174.230 174.900 0.029 0.000 1.331 18 G CA -0.843 44.269 45.100 0.021 0.000 0.891 18 G HN 0.138 nan 8.290 nan 0.000 0.539 19 E N 0.940 121.160 120.200 0.033 0.000 2.371 19 E HA 0.448 4.801 4.350 0.006 0.000 0.257 19 E C -1.990 174.646 176.600 0.059 0.000 1.134 19 E CA -1.382 55.043 56.400 0.042 0.000 0.919 19 E CB 0.085 29.809 29.700 0.039 0.000 1.025 19 E HN 0.269 nan 8.360 nan 0.000 0.438 20 P HA 0.032 nan 4.420 nan 0.000 0.266 20 P C -0.235 177.145 177.300 0.133 0.000 1.195 20 P CA 0.252 63.410 63.100 0.098 0.000 0.768 20 P CB 0.441 32.206 31.700 0.108 0.000 0.838 21 R N 2.925 123.504 120.500 0.131 0.000 2.490 21 R HA 0.432 4.775 4.340 0.006 0.000 0.280 21 R C -1.141 175.312 176.300 0.254 0.000 1.077 21 R CA -0.188 56.004 56.100 0.154 0.000 1.065 21 R CB 0.091 30.446 30.300 0.091 0.000 1.003 21 R HN 0.349 nan 8.270 nan 0.000 0.470 22 F N 5.975 125.997 119.950 0.120 0.000 2.518 22 F HA 0.536 5.066 4.527 0.005 0.000 0.323 22 F C -1.340 174.585 175.800 0.208 0.000 1.129 22 F CA -0.816 57.288 58.000 0.172 0.000 0.920 22 F CB 1.052 40.178 39.000 0.210 0.000 1.160 22 F HN 0.339 nan 8.300 nan 0.000 0.440 23 I N 5.150 125.461 120.570 -0.430 0.000 2.534 23 I HA 0.392 4.565 4.170 0.006 0.000 0.288 23 I C -0.729 175.109 176.117 -0.465 0.000 1.077 23 I CA -0.603 60.515 61.300 -0.304 0.000 1.051 23 I CB 2.414 40.344 38.000 -0.116 0.000 1.234 23 I HN 0.572 nan 8.210 nan 0.000 0.425 24 T N 5.925 120.289 114.554 -0.316 0.000 2.912 24 T HA 0.794 5.147 4.350 0.006 0.000 0.299 24 T C -1.148 173.502 174.700 -0.084 0.000 1.052 24 T CA -0.476 61.466 62.100 -0.263 0.000 0.996 24 T CB 1.529 70.206 68.868 -0.319 0.000 1.070 24 T HN 0.475 nan 8.240 nan 0.000 0.465 25 V N 1.203 121.095 119.914 -0.038 0.000 3.007 25 V HA 1.054 5.178 4.120 0.006 0.000 0.311 25 V C 0.062 176.164 176.094 0.014 0.000 1.120 25 V CA -0.764 61.524 62.300 -0.021 0.000 0.980 25 V CB 1.665 33.495 31.823 0.010 0.000 1.033 25 V HN 1.145 nan 8.190 nan 0.000 0.429 26 G N 0.892 109.548 108.800 -0.240 0.000 2.482 26 G HA2 0.755 4.719 3.960 0.006 0.000 0.317 26 G HA3 0.755 4.719 3.960 0.006 0.000 0.317 26 G C -2.029 172.701 174.900 -0.284 0.000 1.241 26 G CA -0.678 44.188 45.100 -0.389 0.000 0.967 26 G HN 0.702 nan 8.290 nan 0.000 0.482 27 Y N -0.372 120.030 120.300 0.170 0.000 2.581 27 Y HA 0.605 5.158 4.550 0.006 0.000 0.345 27 Y C -0.315 175.877 175.900 0.487 0.000 1.036 27 Y CA -0.901 57.485 58.100 0.477 0.000 1.042 27 Y CB 2.898 41.572 38.460 0.357 0.000 1.289 27 Y HN 0.396 nan 8.280 nan 0.000 0.471 28 V N 3.088 123.353 119.914 0.585 0.000 2.482 28 V HA 0.318 4.441 4.120 0.006 0.000 0.295 28 V C -0.451 175.860 176.094 0.361 0.000 1.026 28 V CA -0.823 61.660 62.300 0.304 0.000 0.856 28 V CB 1.029 32.883 31.823 0.052 0.000 1.001 28 V HN 0.981 nan 8.190 nan 0.000 0.424 29 D N 3.232 123.803 120.400 0.284 0.000 3.771 29 D HA -0.227 4.417 4.640 0.006 0.000 0.145 29 D C 0.483 176.960 176.300 0.295 0.000 0.892 29 D CA 1.777 55.924 54.000 0.245 0.000 1.080 29 D CB -0.271 40.701 40.800 0.285 0.000 0.498 29 D HN 0.689 nan 8.370 nan 0.000 0.499 30 D N 0.567 121.193 120.400 0.378 0.000 2.388 30 D HA 0.135 4.779 4.640 0.006 0.000 0.221 30 D C -0.284 176.483 176.300 0.779 0.000 1.133 30 D CA 0.396 54.683 54.000 0.477 0.000 0.831 30 D CB 0.246 41.245 40.800 0.333 0.000 0.962 30 D HN 0.064 nan 8.370 nan 0.000 0.502 31 T N 1.552 116.546 114.554 0.733 0.000 2.749 31 T HA 0.290 4.643 4.350 0.006 0.000 0.287 31 T C 0.102 175.097 174.700 0.493 0.000 0.970 31 T CA -0.620 61.828 62.100 0.580 0.000 0.980 31 T CB 1.701 70.865 68.868 0.492 0.000 0.924 31 T HN -0.029 nan 8.240 nan 0.000 0.456 32 L N 4.960 126.270 121.223 0.145 0.000 2.410 32 L HA 0.420 4.763 4.340 0.006 0.000 0.273 32 L C 0.257 177.106 176.870 -0.036 0.000 1.152 32 L CA 0.199 54.798 54.840 -0.401 0.000 0.855 32 L CB -0.077 41.702 42.059 -0.467 0.000 1.129 32 L HN 0.739 nan 8.230 nan 0.000 0.463 33 F N 4.596 124.389 119.950 -0.262 0.000 2.876 33 F HA 0.515 5.045 4.527 0.006 0.000 0.344 33 F C -0.383 175.311 175.800 -0.177 0.000 1.029 33 F CA -0.096 57.727 58.000 -0.296 0.000 1.154 33 F CB -0.332 38.398 39.000 -0.450 0.000 1.040 33 F HN 0.218 nan 8.300 nan 0.000 0.576 34 V N 0.635 120.183 119.914 -0.609 0.000 3.049 34 V HA 0.934 5.058 4.120 0.006 0.000 0.309 34 V C -1.110 174.861 176.094 -0.205 0.000 1.148 34 V CA -1.121 60.997 62.300 -0.304 0.000 0.990 34 V CB 1.979 33.638 31.823 -0.273 0.000 1.039 34 V HN 0.589 nan 8.190 nan 0.000 0.430 35 R N 2.072 122.543 120.500 -0.048 0.000 2.680 35 R HA 0.877 5.221 4.340 0.006 0.000 0.269 35 R C -1.915 174.457 176.300 0.120 0.000 1.026 35 R CA -0.632 55.462 56.100 -0.011 0.000 0.889 35 R CB 1.622 31.882 30.300 -0.068 0.000 1.241 35 R HN 1.148 nan 8.270 nan 0.000 0.463 36 F N 1.476 121.402 119.950 -0.041 0.000 2.605 36 F HA 0.477 5.007 4.527 0.005 0.000 0.320 36 F C -1.844 173.951 175.800 -0.008 0.000 1.159 36 F CA -0.692 57.314 58.000 0.011 0.000 0.999 36 F CB 2.299 41.349 39.000 0.083 0.000 1.258 36 F HN 0.743 nan 8.300 nan 0.000 0.464 37 D N 2.925 123.035 120.400 -0.484 0.000 2.549 37 D HA 0.221 4.864 4.640 0.006 0.000 0.251 37 D C 0.600 176.648 176.300 -0.420 0.000 1.153 37 D CA -0.012 53.824 54.000 -0.273 0.000 0.861 37 D CB 2.165 42.856 40.800 -0.181 0.000 1.207 37 D HN 0.518 nan 8.370 nan 0.000 0.543 38 S N 2.461 118.128 115.700 -0.054 0.000 2.442 38 S HA -0.152 4.321 4.470 0.006 0.000 0.236 38 S C 0.960 175.542 174.600 -0.030 0.000 1.007 38 S CA 0.746 58.973 58.200 0.044 0.000 0.965 38 S CB 0.095 63.482 63.200 0.312 0.000 0.773 38 S HN 0.388 nan 8.310 nan 0.000 0.504 39 D N 2.095 122.468 120.400 -0.045 0.000 2.355 39 D HA 0.391 5.035 4.640 0.006 0.000 0.218 39 D C 0.875 177.129 176.300 -0.076 0.000 1.004 39 D CA 0.509 54.485 54.000 -0.040 0.000 0.880 39 D CB -0.146 40.640 40.800 -0.022 0.000 0.911 39 D HN 0.602 nan 8.370 nan 0.000 0.528 40 A N 0.517 123.255 122.820 -0.137 0.000 2.466 40 A HA 0.402 4.726 4.320 0.006 0.000 0.238 40 A C 1.738 179.259 177.584 -0.105 0.000 1.074 40 A CA 0.396 52.350 52.037 -0.139 0.000 0.774 40 A CB 0.382 19.256 19.000 -0.210 0.000 1.015 40 A HN 0.159 nan 8.150 nan 0.000 0.498 41 A N 1.736 124.507 122.820 -0.081 0.000 1.863 41 A HA -0.057 4.266 4.320 0.006 0.000 0.218 41 A C 1.406 178.958 177.584 -0.052 0.000 1.233 41 A CA 2.285 54.287 52.037 -0.057 0.000 0.655 41 A CB -0.711 18.259 19.000 -0.051 0.000 0.839 41 A HN 1.028 nan 8.150 nan 0.000 0.454 42 S N 0.875 116.539 115.700 -0.060 0.000 2.269 42 S HA 0.464 4.937 4.470 0.006 0.000 0.194 42 S C -2.753 171.811 174.600 -0.061 0.000 1.547 42 S CA -0.958 57.217 58.200 -0.041 0.000 1.186 42 S CB 0.736 63.920 63.200 -0.027 0.000 1.069 42 S HN 0.246 nan 8.310 nan 0.000 0.473 43 P HA 0.040 nan 4.420 nan 0.000 0.251 43 P C -0.162 177.145 177.300 0.012 0.000 1.154 43 P CA 0.611 63.590 63.100 -0.200 0.000 0.805 43 P CB 0.187 31.801 31.700 -0.143 0.000 0.759 44 R N 2.141 122.622 120.500 -0.031 0.000 2.707 44 R HA 0.257 4.600 4.340 0.006 0.000 0.272 44 R C -0.767 175.703 176.300 0.283 0.000 1.011 44 R CA -0.861 55.366 56.100 0.213 0.000 0.893 44 R CB 1.639 31.993 30.300 0.090 0.000 1.233 44 R HN 0.325 nan 8.270 nan 0.000 0.464 45 E N 2.177 122.649 120.200 0.453 0.000 2.324 45 E HA 0.051 4.404 4.350 0.006 0.000 0.271 45 E C -1.017 175.712 176.600 0.215 0.000 1.028 45 E CA 0.141 56.792 56.400 0.418 0.000 0.890 45 E CB 0.797 30.754 29.700 0.429 0.000 1.004 45 E HN 0.392 nan 8.360 nan 0.000 0.431 46 E N 5.362 125.606 120.200 0.073 0.000 2.244 46 E HA 0.374 4.727 4.350 0.006 0.000 0.266 46 E C -2.313 174.213 176.600 -0.123 0.000 0.914 46 E CA -2.342 53.964 56.400 -0.157 0.000 0.794 46 E CB 1.740 31.347 29.700 -0.155 0.000 1.210 46 E HN 0.469 nan 8.360 nan 0.000 0.414 47 P HA 0.151 nan 4.420 nan 0.000 0.274 47 P C -0.195 177.026 177.300 -0.132 0.000 1.231 47 P CA -0.325 62.714 63.100 -0.102 0.000 0.790 47 P CB 1.064 32.647 31.700 -0.194 0.000 0.951 48 R N 0.107 120.526 120.500 -0.136 0.000 2.538 48 R HA 0.504 4.848 4.340 0.006 0.000 0.372 48 R C -0.238 175.950 176.300 -0.187 0.000 0.950 48 R CA -0.247 55.760 56.100 -0.154 0.000 1.168 48 R CB 0.670 30.879 30.300 -0.153 0.000 1.542 48 R HN 0.616 nan 8.270 nan 0.000 0.536 49 A N 0.983 123.622 122.820 -0.302 0.000 2.520 49 A HA 0.590 4.913 4.320 0.006 0.000 0.298 49 A C -2.168 175.107 177.584 -0.516 0.000 1.051 49 A CA -1.082 50.671 52.037 -0.473 0.000 0.690 49 A CB 1.891 20.365 19.000 -0.877 0.000 1.281 49 A HN -0.166 nan 8.150 nan 0.000 0.402 50 P HA -0.143 nan 4.420 nan 0.000 0.216 50 P C 1.216 178.454 177.300 -0.103 0.000 1.150 50 P CA 1.550 64.557 63.100 -0.155 0.000 0.837 50 P CB -0.168 31.520 31.700 -0.021 0.000 0.786 51 W N -0.653 120.662 121.300 0.025 0.000 2.961 51 W HA 0.111 4.775 4.660 0.005 0.000 0.240 51 W C 1.126 177.663 176.519 0.031 0.000 1.305 51 W CA -0.293 57.063 57.345 0.018 0.000 1.465 51 W CB -1.177 28.278 29.460 -0.009 0.000 1.135 51 W HN -0.099 nan 8.180 nan 0.000 0.688 52 I N 1.085 121.534 120.570 -0.202 0.000 3.968 52 I HA 0.047 4.221 4.170 0.006 0.000 0.328 52 I C 2.040 178.270 176.117 0.187 0.000 1.290 52 I CA 0.558 61.833 61.300 -0.042 0.000 1.163 52 I CB -0.121 37.772 38.000 -0.179 0.000 1.024 52 I HN -0.181 nan 8.210 nan 0.000 0.413 53 E N 0.334 120.606 120.200 0.120 0.000 2.268 53 E HA -0.247 4.107 4.350 0.006 0.000 0.195 53 E C 1.766 178.488 176.600 0.203 0.000 0.995 53 E CA 1.079 57.577 56.400 0.163 0.000 0.836 53 E CB -0.046 29.671 29.700 0.029 0.000 0.763 53 E HN 0.683 nan 8.360 nan 0.000 0.491 54 Q N 0.903 120.798 119.800 0.159 0.000 2.364 54 Q HA -0.041 4.303 4.340 0.006 0.000 0.207 54 Q C 0.221 176.312 176.000 0.152 0.000 0.970 54 Q CA 0.560 56.447 55.803 0.141 0.000 0.888 54 Q CB -0.035 28.774 28.738 0.118 0.000 0.951 54 Q HN 0.032 nan 8.270 nan 0.000 0.469 55 E N 1.854 122.140 120.200 0.144 0.000 2.413 55 E HA 0.150 4.503 4.350 0.006 0.000 0.263 55 E C 0.252 176.992 176.600 0.233 0.000 1.015 55 E CA 0.540 56.945 56.400 0.008 0.000 0.916 55 E CB 0.658 29.988 29.700 -0.618 0.000 0.947 55 E HN 0.360 nan 8.360 nan 0.000 0.440 56 G N 2.658 111.571 108.800 0.189 0.000 2.562 56 G HA2 0.198 4.162 3.960 0.006 0.000 0.275 56 G HA3 0.198 4.162 3.960 0.006 0.000 0.275 56 G C -1.627 173.493 174.900 0.366 0.000 1.196 56 G CA -1.071 44.185 45.100 0.260 0.000 0.908 56 G HN 0.278 nan 8.290 nan 0.000 0.524 57 P HA -0.151 nan 4.420 nan 0.000 0.216 57 P C 1.380 178.846 177.300 0.277 0.000 1.154 57 P CA 1.540 64.843 63.100 0.337 0.000 0.865 57 P CB 0.181 32.005 31.700 0.207 0.000 0.789 58 E N -1.843 118.477 120.200 0.200 0.000 2.209 58 E HA -0.223 4.130 4.350 0.006 0.000 0.196 58 E C 1.925 178.593 176.600 0.112 0.000 0.993 58 E CA 1.030 57.514 56.400 0.141 0.000 0.819 58 E CB -1.404 28.371 29.700 0.125 0.000 0.745 58 E HN 0.420 nan 8.360 nan 0.000 0.477 59 Y N -0.323 119.958 120.300 -0.031 0.000 2.109 59 Y HA -0.195 4.358 4.550 0.006 0.000 0.285 59 Y C 1.656 177.398 175.900 -0.263 0.000 1.131 59 Y CA 1.601 59.564 58.100 -0.228 0.000 1.121 59 Y CB -0.390 37.816 38.460 -0.423 0.000 0.987 59 Y HN 0.029 nan 8.280 nan 0.000 0.495 60 W N 0.882 122.330 121.300 0.247 0.000 2.363 60 W HA -0.168 4.495 4.660 0.005 0.000 0.296 60 W C 2.119 178.653 176.519 0.025 0.000 1.212 60 W CA 1.010 58.431 57.345 0.127 0.000 1.260 60 W CB -0.409 29.154 29.460 0.171 0.000 1.131 60 W HN 0.080 nan 8.180 nan 0.000 0.530 61 D N -0.203 120.330 120.400 0.222 0.000 2.117 61 D HA -0.168 4.475 4.640 0.006 0.000 0.197 61 D C 2.026 178.340 176.300 0.024 0.000 0.987 61 D CA 1.312 55.384 54.000 0.121 0.000 0.829 61 D CB -0.516 40.343 40.800 0.099 0.000 0.961 61 D HN 0.162 nan 8.370 nan 0.000 0.460 62 R N 0.726 121.195 120.500 -0.052 0.000 2.066 62 R HA -0.111 4.233 4.340 0.006 0.000 0.232 62 R C 1.974 178.158 176.300 -0.194 0.000 1.131 62 R CA 1.057 57.076 56.100 -0.136 0.000 0.955 62 R CB 0.131 30.315 30.300 -0.193 0.000 0.851 62 R HN 0.018 nan 8.270 nan 0.000 0.432 63 E N -0.041 119.992 120.200 -0.280 0.000 2.058 63 E HA -0.178 4.176 4.350 0.006 0.000 0.194 63 E C 1.983 178.509 176.600 -0.123 0.000 0.997 63 E CA 2.010 58.249 56.400 -0.268 0.000 0.801 63 E CB -0.438 29.078 29.700 -0.306 0.000 0.746 63 E HN 0.407 nan 8.360 nan 0.000 0.450 64 T N 1.470 116.027 114.554 0.004 0.000 2.684 64 T HA -0.220 4.134 4.350 0.006 0.000 0.267 64 T C 1.974 176.635 174.700 -0.064 0.000 1.036 64 T CA 1.728 63.858 62.100 0.050 0.000 1.148 64 T CB -0.256 68.713 68.868 0.169 0.000 0.863 64 T HN 0.245 nan 8.240 nan 0.000 0.436 65 Q N 0.241 120.009 119.800 -0.054 0.000 2.061 65 Q HA -0.107 4.236 4.340 0.006 0.000 0.204 65 Q C 2.306 178.221 176.000 -0.141 0.000 0.984 65 Q CA 1.502 57.259 55.803 -0.077 0.000 0.846 65 Q CB -0.310 28.391 28.738 -0.062 0.000 0.902 65 Q HN 0.537 nan 8.270 nan 0.000 0.421 66 I N -0.108 120.360 120.570 -0.169 0.000 2.226 66 I HA -0.339 3.834 4.170 0.006 0.000 0.245 66 I C 2.395 178.372 176.117 -0.234 0.000 1.100 66 I CA 0.727 61.910 61.300 -0.195 0.000 1.374 66 I CB -0.258 37.616 38.000 -0.210 0.000 1.057 66 I HN 0.425 nan 8.210 nan 0.000 0.413 67 C N 0.795 119.908 119.300 -0.313 0.000 2.425 67 C HA -0.135 4.328 4.460 0.006 0.000 0.277 67 C C 2.715 177.345 174.990 -0.600 0.000 1.280 67 C CA 0.725 59.467 59.018 -0.461 0.000 1.744 67 C CB -0.959 26.213 27.740 -0.946 0.000 1.989 67 C HN 0.430 nan 8.230 nan 0.000 0.491 68 K N 1.280 121.390 120.400 -0.483 0.000 2.057 68 K HA -0.096 4.227 4.320 0.006 0.000 0.207 68 K C 2.269 178.697 176.600 -0.288 0.000 1.049 68 K CA 1.593 57.701 56.287 -0.299 0.000 0.931 68 K CB -0.317 32.120 32.500 -0.105 0.000 0.714 68 K HN 0.485 nan 8.250 nan 0.000 0.440 69 A N 1.707 124.379 122.820 -0.247 0.000 1.930 69 A HA -0.187 4.136 4.320 0.006 0.000 0.217 69 A C 2.049 179.475 177.584 -0.264 0.000 1.175 69 A CA 1.613 53.525 52.037 -0.208 0.000 0.627 69 A CB -0.272 18.630 19.000 -0.163 0.000 0.815 69 A HN 0.090 nan 8.150 nan 0.000 0.443 70 K N 0.483 120.684 120.400 -0.332 0.000 2.057 70 K HA 0.027 4.350 4.320 0.006 0.000 0.207 70 K C 1.963 178.186 176.600 -0.628 0.000 1.049 70 K CA 1.647 57.723 56.287 -0.352 0.000 0.931 70 K CB -0.672 31.714 32.500 -0.191 0.000 0.714 70 K HN 0.304 nan 8.250 nan 0.000 0.440 71 A N 0.655 122.840 122.820 -1.058 0.000 1.908 71 A HA -0.206 4.118 4.320 0.006 0.000 0.218 71 A C 2.089 179.422 177.584 -0.418 0.000 1.181 71 A CA 1.640 53.020 52.037 -1.095 0.000 0.627 71 A CB -0.564 17.970 19.000 -0.777 0.000 0.818 71 A HN 0.391 nan 8.150 nan 0.000 0.445 72 Q N -0.615 119.007 119.800 -0.296 0.000 2.079 72 Q HA -0.112 4.231 4.340 0.006 0.000 0.200 72 Q C 2.252 178.173 176.000 -0.131 0.000 0.974 72 Q CA 2.057 57.763 55.803 -0.162 0.000 0.840 72 Q CB -1.042 27.618 28.738 -0.130 0.000 0.898 72 Q HN 0.683 nan 8.270 nan 0.000 0.430 73 T N 1.504 115.969 114.554 -0.149 0.000 2.777 73 T HA -0.124 4.230 4.350 0.006 0.000 0.266 73 T C 1.224 175.883 174.700 -0.068 0.000 1.040 73 T CA 1.454 63.496 62.100 -0.097 0.000 1.141 73 T CB -0.262 68.551 68.868 -0.091 0.000 0.868 73 T HN 0.194 nan 8.240 nan 0.000 0.444 74 D N 0.761 121.115 120.400 -0.076 0.000 2.149 74 D HA -0.041 4.603 4.640 0.006 0.000 0.198 74 D C 2.387 178.686 176.300 -0.002 0.000 0.990 74 D CA 0.873 54.874 54.000 0.002 0.000 0.839 74 D CB -0.120 40.732 40.800 0.088 0.000 0.948 74 D HN 0.310 nan 8.370 nan 0.000 0.460 75 R N 0.155 120.638 120.500 -0.028 0.000 2.075 75 R HA -0.087 4.257 4.340 0.006 0.000 0.232 75 R C 2.204 178.484 176.300 -0.033 0.000 1.126 75 R CA 1.117 57.208 56.100 -0.014 0.000 0.963 75 R CB -0.168 30.120 30.300 -0.021 0.000 0.858 75 R HN 0.270 nan 8.270 nan 0.000 0.435 76 E N 0.736 120.906 120.200 -0.050 0.000 2.106 76 E HA -0.184 4.169 4.350 0.006 0.000 0.192 76 E C 1.164 177.709 176.600 -0.092 0.000 0.984 76 E CA 1.337 57.700 56.400 -0.062 0.000 0.806 76 E CB 0.135 29.801 29.700 -0.057 0.000 0.750 76 E HN 0.211 nan 8.360 nan 0.000 0.458 77 D N 0.457 120.804 120.400 -0.088 0.000 2.144 77 D HA -0.141 4.503 4.640 0.006 0.000 0.200 77 D C 2.085 178.270 176.300 -0.191 0.000 0.978 77 D CA 0.703 54.618 54.000 -0.141 0.000 0.833 77 D CB -0.109 40.640 40.800 -0.086 0.000 0.961 77 D HN 0.283 nan 8.370 nan 0.000 0.470 78 L N 0.472 121.635 121.223 -0.099 0.000 2.046 78 L HA -0.150 4.194 4.340 0.006 0.000 0.208 78 L C 2.634 179.440 176.870 -0.106 0.000 1.077 78 L CA 1.126 55.927 54.840 -0.065 0.000 0.747 78 L CB -0.213 41.872 42.059 0.043 0.000 0.896 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.794 119.648 120.500 -0.097 0.000 2.066 79 R HA -0.121 4.223 4.340 0.006 0.000 0.232 79 R C 2.295 178.488 176.300 -0.178 0.000 1.131 79 R CA 1.841 57.884 56.100 -0.096 0.000 0.955 79 R CB -0.698 29.561 30.300 -0.068 0.000 0.851 79 R HN 0.295 nan 8.270 nan 0.000 0.432 80 T N 1.864 116.259 114.554 -0.266 0.000 2.720 80 T HA -0.125 4.228 4.350 0.006 0.000 0.268 80 T C 1.859 176.166 174.700 -0.655 0.000 1.037 80 T CA 1.196 63.018 62.100 -0.463 0.000 1.144 80 T CB -0.185 68.345 68.868 -0.562 0.000 0.864 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.390 121.262 121.223 -0.585 0.000 2.131 81 L HA -0.042 4.302 4.340 0.006 0.000 0.210 81 L C 2.416 179.148 176.870 -0.230 0.000 1.092 81 L CA 0.867 55.368 54.840 -0.565 0.000 0.759 81 L CB -0.631 40.861 42.059 -0.946 0.000 0.903 81 L HN 0.278 nan 8.230 nan 0.000 0.435 82 L N -0.751 120.368 121.223 -0.174 0.000 2.046 82 L HA -0.218 4.126 4.340 0.006 0.000 0.208 82 L C 2.889 179.759 176.870 0.001 0.000 1.077 82 L CA 1.306 56.115 54.840 -0.051 0.000 0.747 82 L CB -0.527 41.514 42.059 -0.029 0.000 0.896 82 L HN 0.241 nan 8.230 nan 0.000 0.432 83 R N -0.905 119.567 120.500 -0.046 0.000 2.070 83 R HA -0.172 4.171 4.340 0.006 0.000 0.232 83 R C 2.347 178.702 176.300 0.092 0.000 1.138 83 R CA 1.477 57.588 56.100 0.018 0.000 0.936 83 R CB -0.612 29.696 30.300 0.014 0.000 0.839 83 R HN 0.215 nan 8.270 nan 0.000 0.429 84 Y N -0.456 119.742 120.300 -0.171 0.000 2.283 84 Y HA -0.225 4.327 4.550 0.005 0.000 0.285 84 Y C 1.446 177.069 175.900 -0.462 0.000 1.176 84 Y CA 0.869 58.772 58.100 -0.329 0.000 1.229 84 Y CB -0.479 37.712 38.460 -0.448 0.000 0.975 84 Y HN 0.167 nan 8.280 nan 0.000 0.537 85 Y N -0.531 119.832 120.300 0.106 0.000 2.531 85 Y HA 0.197 4.749 4.550 0.004 0.000 0.249 85 Y C 0.382 176.315 175.900 0.054 0.000 1.168 85 Y CA -0.835 57.313 58.100 0.080 0.000 1.226 85 Y CB -0.299 38.220 38.460 0.098 0.000 1.177 85 Y HN 0.027 nan 8.280 nan 0.000 0.527 86 N N 1.642 120.419 118.700 0.129 0.000 2.725 86 N HA -0.228 4.515 4.740 0.006 0.000 0.251 86 N C -0.636 174.938 175.510 0.106 0.000 1.031 86 N CA 0.869 53.975 53.050 0.093 0.000 0.720 86 N CB -1.211 37.321 38.487 0.075 0.000 0.930 86 N HN 0.560 nan 8.380 nan 0.000 0.543 87 Q N -0.403 119.461 119.800 0.108 0.000 2.241 87 Q HA 0.518 4.861 4.340 0.006 0.000 0.262 87 Q C 0.260 176.315 176.000 0.091 0.000 1.014 87 Q CA -0.654 55.211 55.803 0.103 0.000 0.885 87 Q CB 1.530 30.315 28.738 0.077 0.000 1.311 87 Q HN 0.244 nan 8.270 nan 0.000 0.461 88 S N -0.019 115.749 115.700 0.115 0.000 2.592 88 S HA 0.033 4.506 4.470 0.006 0.000 0.271 88 S C 0.394 175.063 174.600 0.116 0.000 1.326 88 S CA -0.191 58.068 58.200 0.098 0.000 1.024 88 S CB 0.650 63.903 63.200 0.088 0.000 0.921 88 S HN 0.632 nan 8.310 nan 0.000 0.527 89 E N 1.937 122.186 120.200 0.082 0.000 2.489 89 E HA 0.115 4.468 4.350 0.006 0.000 0.193 89 E C 1.594 178.240 176.600 0.076 0.000 1.057 89 E CA 0.414 56.862 56.400 0.080 0.000 0.866 89 E CB -0.008 29.722 29.700 0.050 0.000 0.916 89 E HN 0.721 nan 8.360 nan 0.000 0.500 90 A N 1.039 123.901 122.820 0.070 0.000 2.123 90 A HA 0.165 4.488 4.320 0.006 0.000 0.214 90 A C 1.317 178.920 177.584 0.031 0.000 1.152 90 A CA 0.600 52.664 52.037 0.045 0.000 0.728 90 A CB 0.081 19.101 19.000 0.034 0.000 0.814 90 A HN 0.207 nan 8.150 nan 0.000 0.464 91 G N -0.782 108.049 108.800 0.051 0.000 2.477 91 G HA2 0.431 4.394 3.960 0.006 0.000 0.304 91 G HA3 0.431 4.394 3.960 0.006 0.000 0.304 91 G C -0.183 174.638 174.900 -0.132 0.000 1.175 91 G CA 0.198 45.267 45.100 -0.051 0.000 0.907 91 G HN 0.213 nan 8.290 nan 0.000 0.509 92 S N -0.211 115.328 115.700 -0.268 0.000 2.525 92 S HA 0.537 5.010 4.470 0.006 0.000 0.278 92 S C -0.475 173.805 174.600 -0.532 0.000 1.234 92 S CA -0.673 57.385 58.200 -0.236 0.000 1.058 92 S CB 0.260 63.372 63.200 -0.146 0.000 0.983 92 S HN 0.573 nan 8.310 nan 0.000 0.495 93 H N 1.468 120.534 119.070 -0.007 0.000 2.946 93 H HA 0.483 5.042 4.556 0.004 0.000 0.365 93 H C -0.816 174.500 175.328 -0.021 0.000 1.197 93 H CA -0.568 55.445 56.048 -0.058 0.000 1.131 93 H CB 1.912 31.693 29.762 0.032 0.000 1.849 93 H HN 0.556 nan 8.280 nan 0.000 0.555 94 T N 2.222 116.798 114.554 0.038 0.000 2.848 94 T HA 0.324 4.677 4.350 0.006 0.000 0.285 94 T C -0.759 174.030 174.700 0.149 0.000 0.995 94 T CA -0.648 61.492 62.100 0.066 0.000 0.970 94 T CB 1.523 70.391 68.868 -0.000 0.000 0.976 94 T HN 0.200 nan 8.240 nan 0.000 0.441 95 L N 3.431 124.772 121.223 0.196 0.000 2.349 95 L HA 0.582 4.926 4.340 0.006 0.000 0.278 95 L C -0.802 176.180 176.870 0.186 0.000 0.996 95 L CA -0.198 54.770 54.840 0.214 0.000 0.825 95 L CB 1.521 43.686 42.059 0.177 0.000 1.243 95 L HN 0.633 nan 8.230 nan 0.000 0.412 96 Q N 4.117 124.027 119.800 0.183 0.000 2.365 96 Q HA 0.538 4.881 4.340 0.006 0.000 0.269 96 Q C -1.166 174.966 176.000 0.220 0.000 1.061 96 Q CA -0.672 55.250 55.803 0.199 0.000 0.816 96 Q CB 2.435 31.276 28.738 0.172 0.000 1.325 96 Q HN 0.684 nan 8.270 nan 0.000 0.446 97 N N 2.621 121.480 118.700 0.266 0.000 2.264 97 N HA 0.461 5.205 4.740 0.006 0.000 0.288 97 N C -1.870 173.853 175.510 0.355 0.000 1.094 97 N CA -0.357 52.835 53.050 0.236 0.000 0.817 97 N CB 1.968 40.522 38.487 0.111 0.000 1.604 97 N HN 0.554 nan 8.380 nan 0.000 0.473 98 M N 3.628 123.360 119.600 0.220 0.000 2.386 98 M HA 0.393 4.876 4.480 0.006 0.000 0.293 98 M C -2.099 174.285 176.300 0.141 0.000 1.120 98 M CA -0.423 54.940 55.300 0.105 0.000 0.909 98 M CB 1.495 34.145 32.600 0.082 0.000 1.661 98 M HN 0.601 nan 8.290 nan 0.000 0.452 99 Y N 1.436 121.788 120.300 0.086 0.000 2.609 99 Y HA 0.918 5.472 4.550 0.005 0.000 0.336 99 Y C -0.657 175.386 175.900 0.240 0.000 1.129 99 Y CA -0.296 57.939 58.100 0.224 0.000 1.040 99 Y CB 1.179 39.842 38.460 0.338 0.000 1.310 99 Y HN 1.020 nan 8.280 nan 0.000 0.460 100 G N -0.372 108.750 108.800 0.537 0.000 2.317 100 G HA2 0.491 4.455 3.960 0.006 0.000 0.293 100 G HA3 0.491 4.455 3.960 0.006 0.000 0.293 100 G C -1.582 173.592 174.900 0.457 0.000 1.287 100 G CA -0.392 44.951 45.100 0.404 0.000 0.850 100 G HN 1.658 nan 8.290 nan 0.000 0.515 101 c N -1.153 117.646 118.600 0.330 0.000 3.090 101 c HA 0.923 5.496 4.570 0.006 0.000 0.305 101 c C -1.502 172.740 174.090 0.253 0.000 1.292 101 c CA -1.187 55.327 56.329 0.308 0.000 1.482 101 c CB 1.821 44.443 42.510 0.187 0.000 1.897 101 c HN 0.726 nan 8.230 nan 0.000 0.469 102 D N 1.010 121.556 120.400 0.245 0.000 2.498 102 D HA 0.667 5.311 4.640 0.006 0.000 0.247 102 D C -0.431 175.938 176.300 0.115 0.000 1.070 102 D CA -0.021 54.089 54.000 0.184 0.000 0.842 102 D CB 2.173 43.104 40.800 0.218 0.000 1.361 102 D HN 0.971 nan 8.370 nan 0.000 0.484 103 V N -1.074 118.899 119.914 0.099 0.000 2.914 103 V HA 0.979 5.103 4.120 0.006 0.000 0.314 103 V C 0.442 176.572 176.094 0.059 0.000 1.084 103 V CA -0.758 61.584 62.300 0.070 0.000 0.963 103 V CB 1.656 33.519 31.823 0.067 0.000 1.025 103 V HN 0.484 nan 8.190 nan 0.000 0.432 104 G N 1.495 110.317 108.800 0.036 0.000 2.537 104 G HA2 0.578 4.542 3.960 0.006 0.000 0.297 104 G HA3 0.578 4.542 3.960 0.006 0.000 0.297 104 G C -1.826 173.094 174.900 0.033 0.000 1.310 104 G CA -1.375 43.736 45.100 0.018 0.000 1.027 104 G HN 0.629 nan 8.290 nan 0.000 0.505 105 P HA -0.073 nan 4.420 nan 0.000 0.220 105 P C 0.891 178.207 177.300 0.028 0.000 1.144 105 P CA 1.439 64.557 63.100 0.029 0.000 0.800 105 P CB 0.192 31.896 31.700 0.007 0.000 0.772 106 D N -2.118 118.291 120.400 0.015 0.000 2.342 106 D HA 0.099 4.742 4.640 0.006 0.000 0.221 106 D C 1.222 177.523 176.300 0.002 0.000 1.101 106 D CA 0.170 54.173 54.000 0.005 0.000 0.837 106 D CB -1.026 39.773 40.800 -0.002 0.000 0.938 106 D HN 0.136 nan 8.370 nan 0.000 0.508 107 G N 1.050 109.859 108.800 0.015 0.000 2.203 107 G HA2 -0.365 3.598 3.960 0.006 0.000 0.263 107 G HA3 -0.365 3.598 3.960 0.006 0.000 0.263 107 G C 0.268 175.167 174.900 -0.003 0.000 1.012 107 G CA 0.449 45.551 45.100 0.005 0.000 0.749 107 G HN 0.620 nan 8.290 nan 0.000 0.512 108 R N -0.653 119.850 120.500 0.003 0.000 2.540 108 R HA 0.684 5.027 4.340 0.006 0.000 0.287 108 R C 0.408 176.712 176.300 0.007 0.000 0.980 108 R CA -1.215 54.884 56.100 -0.002 0.000 0.966 108 R CB 0.594 30.891 30.300 -0.006 0.000 1.106 108 R HN 0.436 nan 8.270 nan 0.000 0.480 109 L N 5.258 126.483 121.223 0.002 0.000 2.615 109 L HA 0.052 4.395 4.340 0.006 0.000 0.271 109 L C -0.153 176.721 176.870 0.008 0.000 1.183 109 L CA 0.871 55.717 54.840 0.010 0.000 0.933 109 L CB 0.167 42.224 42.059 -0.002 0.000 1.199 109 L HN 0.862 nan 8.230 nan 0.000 0.487 110 L N 3.519 124.756 121.223 0.023 0.000 2.286 110 L HA 0.294 4.638 4.340 0.006 0.000 0.203 110 L C 0.667 177.534 176.870 -0.005 0.000 1.068 110 L CA 0.010 54.858 54.840 0.013 0.000 0.811 110 L CB -0.044 42.032 42.059 0.029 0.000 0.989 110 L HN 0.683 nan 8.230 nan 0.000 0.467 111 R N -0.258 120.246 120.500 0.008 0.000 2.629 111 R HA 0.567 4.910 4.340 0.006 0.000 0.266 111 R C -1.171 175.081 176.300 -0.080 0.000 1.051 111 R CA -0.145 55.900 56.100 -0.092 0.000 0.895 111 R CB 1.673 31.891 30.300 -0.136 0.000 1.246 111 R HN -0.004 nan 8.270 nan 0.000 0.459 112 G N 1.934 110.603 108.800 -0.219 0.000 2.481 112 G HA2 0.659 4.622 3.960 0.006 0.000 0.315 112 G HA3 0.659 4.622 3.960 0.006 0.000 0.315 112 G C -1.677 173.096 174.900 -0.210 0.000 1.231 112 G CA -0.423 44.652 45.100 -0.041 0.000 0.968 112 G HN 0.367 nan 8.290 nan 0.000 0.482 113 Y N -0.183 120.229 120.300 0.187 0.000 2.545 113 Y HA 0.655 5.208 4.550 0.005 0.000 0.348 113 Y C -0.143 175.965 175.900 0.347 0.000 1.002 113 Y CA -1.011 57.218 58.100 0.215 0.000 1.039 113 Y CB 2.964 41.528 38.460 0.173 0.000 1.271 113 Y HN 0.613 nan 8.280 nan 0.000 0.467 114 H N 2.088 121.395 119.070 0.395 0.000 3.394 114 H HA 0.215 4.774 4.556 0.006 0.000 0.354 114 H C -1.980 173.595 175.328 0.411 0.000 1.495 114 H CA -0.427 55.856 56.048 0.391 0.000 1.652 114 H CB 0.696 30.640 29.762 0.304 0.000 2.204 114 H HN 0.953 nan 8.280 nan 0.000 0.494 115 Q N 3.006 122.909 119.800 0.173 0.000 2.397 115 Q HA 0.498 4.842 4.340 0.006 0.000 0.275 115 Q C -0.620 175.506 176.000 0.209 0.000 1.090 115 Q CA -1.179 54.785 55.803 0.268 0.000 0.809 115 Q CB 2.819 31.722 28.738 0.275 0.000 1.362 115 Q HN 0.460 nan 8.270 nan 0.000 0.431 116 N N 0.167 119.053 118.700 0.311 0.000 2.272 116 N HA 0.731 5.475 4.740 0.006 0.000 0.305 116 N C -1.602 174.106 175.510 0.331 0.000 1.103 116 N CA -0.389 52.846 53.050 0.309 0.000 0.791 116 N CB 2.221 40.943 38.487 0.390 0.000 1.356 116 N HN 0.643 nan 8.380 nan 0.000 0.486 117 A N 1.412 124.393 122.820 0.270 0.000 2.393 117 A HA 0.492 4.815 4.320 0.006 0.000 0.306 117 A C -1.921 175.807 177.584 0.239 0.000 1.050 117 A CA -0.520 51.673 52.037 0.260 0.000 0.724 117 A CB 1.315 20.430 19.000 0.192 0.000 1.248 117 A HN 0.629 nan 8.150 nan 0.000 0.424 118 Y N 1.741 122.080 120.300 0.065 0.000 2.328 118 Y HA 0.427 4.980 4.550 0.005 0.000 0.336 118 Y C -0.057 175.832 175.900 -0.017 0.000 0.960 118 Y CA -0.943 57.134 58.100 -0.039 0.000 1.134 118 Y CB 0.984 39.347 38.460 -0.162 0.000 1.166 118 Y HN 0.892 nan 8.280 nan 0.000 0.464 119 D N 4.475 124.628 120.400 -0.412 0.000 2.751 119 D HA -0.202 4.442 4.640 0.006 0.000 0.233 119 D C 1.211 177.421 176.300 -0.149 0.000 1.149 119 D CA 1.888 55.676 54.000 -0.354 0.000 0.682 119 D CB -1.169 39.309 40.800 -0.536 0.000 1.068 119 D HN 1.225 nan 8.370 nan 0.000 0.429 120 G N -1.090 107.679 108.800 -0.053 0.000 2.217 120 G HA2 -0.355 3.608 3.960 0.006 0.000 0.246 120 G HA3 -0.355 3.608 3.960 0.006 0.000 0.246 120 G C 0.369 175.288 174.900 0.032 0.000 0.990 120 G CA 0.676 45.772 45.100 -0.006 0.000 0.627 120 G HN 0.484 nan 8.290 nan 0.000 0.522 121 K N 1.002 121.430 120.400 0.047 0.000 2.156 121 K HA 0.505 4.829 4.320 0.006 0.000 0.254 121 K C -0.566 176.135 176.600 0.167 0.000 0.950 121 K CA -0.946 55.396 56.287 0.092 0.000 0.849 121 K CB 0.976 33.523 32.500 0.077 0.000 1.100 121 K HN 0.072 nan 8.250 nan 0.000 0.434 122 D N 1.304 121.801 120.400 0.162 0.000 2.571 122 D HA -0.110 4.533 4.640 0.006 0.000 0.231 122 D C -0.139 176.324 176.300 0.272 0.000 1.133 122 D CA 0.762 54.882 54.000 0.199 0.000 0.862 122 D CB 0.357 41.247 40.800 0.151 0.000 1.179 122 D HN 0.457 nan 8.370 nan 0.000 0.474 123 Y N 2.169 122.567 120.300 0.164 0.000 3.059 123 Y HA 0.350 4.903 4.550 0.005 0.000 0.212 123 Y C -0.260 175.718 175.900 0.131 0.000 0.947 123 Y CA 0.011 58.209 58.100 0.163 0.000 1.571 123 Y CB 0.676 39.243 38.460 0.179 0.000 1.432 123 Y HN 0.323 nan 8.280 nan 0.000 0.450 124 I N 0.921 121.588 120.570 0.161 0.000 2.722 124 I HA 0.680 4.853 4.170 0.006 0.000 0.295 124 I C -1.588 174.759 176.117 0.383 0.000 1.161 124 I CA -0.900 60.467 61.300 0.111 0.000 1.032 124 I CB 1.510 39.443 38.000 -0.112 0.000 1.244 124 I HN 0.308 nan 8.210 nan 0.000 0.421 125 A N 6.231 129.322 122.820 0.451 0.000 2.486 125 A HA 0.661 4.984 4.320 0.006 0.000 0.300 125 A C -1.632 176.276 177.584 0.539 0.000 1.048 125 A CA -0.564 51.773 52.037 0.500 0.000 0.696 125 A CB 1.641 20.829 19.000 0.313 0.000 1.278 125 A HN 0.605 nan 8.150 nan 0.000 0.405 126 L N 2.124 123.599 121.223 0.420 0.000 2.367 126 L HA 0.311 4.654 4.340 0.006 0.000 0.275 126 L C -0.025 176.798 176.870 -0.080 0.000 1.129 126 L CA -0.060 54.699 54.840 -0.134 0.000 0.839 126 L CB 0.170 42.089 42.059 -0.234 0.000 1.133 126 L HN 0.688 nan 8.230 nan 0.000 0.453 127 N N 3.179 121.770 118.700 -0.182 0.000 2.444 127 N HA -0.019 4.724 4.740 0.006 0.000 0.255 127 N C 0.674 176.104 175.510 -0.135 0.000 1.255 127 N CA -0.060 52.927 53.050 -0.105 0.000 0.933 127 N CB 0.708 39.140 38.487 -0.092 0.000 1.143 127 N HN 0.744 nan 8.380 nan 0.000 0.453 128 E N 0.372 120.506 120.200 -0.110 0.000 2.333 128 E HA -0.236 4.117 4.350 0.006 0.000 0.200 128 E C 0.285 176.810 176.600 -0.125 0.000 1.010 128 E CA 1.220 57.537 56.400 -0.138 0.000 0.841 128 E CB 0.118 29.750 29.700 -0.113 0.000 0.757 128 E HN 0.538 nan 8.360 nan 0.000 0.508 129 D N 0.095 120.425 120.400 -0.117 0.000 2.349 129 D HA -0.147 4.497 4.640 0.006 0.000 0.224 129 D C 0.945 177.165 176.300 -0.133 0.000 1.029 129 D CA 0.186 54.121 54.000 -0.108 0.000 0.879 129 D CB -0.409 40.336 40.800 -0.093 0.000 0.906 129 D HN 0.357 nan 8.370 nan 0.000 0.528 130 L N 0.134 121.253 121.223 -0.174 0.000 3.737 130 L HA -0.271 4.072 4.340 0.006 0.000 0.418 130 L C 0.403 177.134 176.870 -0.232 0.000 1.216 130 L CA 0.695 55.414 54.840 -0.201 0.000 0.915 130 L CB -2.589 39.395 42.059 -0.126 0.000 1.834 130 L HN 0.378 nan 8.230 nan 0.000 0.943 131 S N -3.962 111.571 115.700 -0.280 0.000 2.583 131 S HA 0.188 4.662 4.470 0.006 0.000 0.264 131 S C 0.254 174.683 174.600 -0.286 0.000 1.008 131 S CA 0.181 58.238 58.200 -0.239 0.000 1.435 131 S CB 0.800 63.926 63.200 -0.123 0.000 1.236 131 S HN 0.501 nan 8.310 nan 0.000 0.669 132 S N -0.016 115.466 115.700 -0.363 0.000 2.599 132 S HA 0.850 5.324 4.470 0.006 0.000 0.294 132 S C -1.414 172.941 174.600 -0.407 0.000 1.094 132 S CA -0.817 57.220 58.200 -0.271 0.000 0.931 132 S CB 1.033 64.179 63.200 -0.091 0.000 1.093 132 S HN 0.441 nan 8.310 nan 0.000 0.488 133 W N 0.260 121.604 121.300 0.074 0.000 2.647 133 W HA 0.642 5.306 4.660 0.006 0.000 0.353 133 W C -0.386 176.166 176.519 0.054 0.000 1.080 133 W CA -0.634 56.767 57.345 0.093 0.000 1.208 133 W CB 1.980 31.514 29.460 0.123 0.000 1.396 133 W HN 0.585 nan 8.180 nan 0.000 0.573 134 T N 2.112 116.870 114.554 0.339 0.000 2.864 134 T HA 0.610 4.963 4.350 0.006 0.000 0.299 134 T C -0.572 174.208 174.700 0.134 0.000 1.011 134 T CA -0.483 61.727 62.100 0.182 0.000 0.975 134 T CB 0.671 69.622 68.868 0.138 0.000 0.962 134 T HN 0.497 nan 8.240 nan 0.000 0.448 135 A N 2.075 124.919 122.820 0.039 0.000 2.290 135 A HA 0.780 5.104 4.320 0.006 0.000 0.310 135 A C 1.289 178.834 177.584 -0.064 0.000 1.202 135 A CA -0.514 51.470 52.037 -0.089 0.000 0.837 135 A CB 0.607 19.509 19.000 -0.164 0.000 1.139 135 A HN 0.943 nan 8.150 nan 0.000 0.509 136 A N 1.970 124.740 122.820 -0.083 0.000 2.067 136 A HA 0.336 4.660 4.320 0.006 0.000 0.217 136 A C 0.590 178.171 177.584 -0.004 0.000 1.156 136 A CA 1.607 53.639 52.037 -0.008 0.000 0.683 136 A CB -0.328 18.701 19.000 0.049 0.000 0.808 136 A HN 0.943 nan 8.150 nan 0.000 0.455 137 D N -4.690 115.679 120.400 -0.051 0.000 2.759 137 D HA 0.243 4.886 4.640 0.006 0.000 0.321 137 D C 0.680 176.923 176.300 -0.096 0.000 1.267 137 D CA 0.290 54.278 54.000 -0.020 0.000 0.933 137 D CB -0.150 40.700 40.800 0.084 0.000 1.431 137 D HN -0.035 nan 8.370 nan 0.000 0.504 138 T N -2.989 111.513 114.554 -0.088 0.000 2.833 138 T HA -0.020 4.333 4.350 0.006 0.000 0.269 138 T C 1.892 176.444 174.700 -0.247 0.000 1.054 138 T CA 1.499 63.510 62.100 -0.149 0.000 1.135 138 T CB -0.682 68.114 68.868 -0.121 0.000 0.869 138 T HN 0.574 nan 8.240 nan 0.000 0.466 139 A N 2.139 124.799 122.820 -0.266 0.000 1.858 139 A HA 0.343 4.667 4.320 0.006 0.000 0.216 139 A C 2.847 180.232 177.584 -0.331 0.000 1.190 139 A CA 1.829 53.626 52.037 -0.399 0.000 0.617 139 A CB -1.465 17.195 19.000 -0.565 0.000 0.827 139 A HN 0.765 nan 8.150 nan 0.000 0.443 140 A N -1.001 121.594 122.820 -0.374 0.000 2.070 140 A HA -0.196 4.127 4.320 0.006 0.000 0.220 140 A C 2.050 179.334 177.584 -0.501 0.000 1.159 140 A CA 1.635 53.201 52.037 -0.786 0.000 0.656 140 A CB -0.505 17.863 19.000 -1.052 0.000 0.800 140 A HN 0.681 nan 8.150 nan 0.000 0.453 141 Q N -0.658 118.929 119.800 -0.354 0.000 2.167 141 Q HA -0.094 4.249 4.340 0.006 0.000 0.202 141 Q C 1.846 177.661 176.000 -0.309 0.000 0.970 141 Q CA 0.979 56.616 55.803 -0.277 0.000 0.855 141 Q CB -0.174 28.445 28.738 -0.199 0.000 0.911 141 Q HN 0.637 nan 8.270 nan 0.000 0.438 142 I N 0.325 120.663 120.570 -0.387 0.000 2.127 142 I HA -0.259 3.914 4.170 0.006 0.000 0.241 142 I C 2.132 178.039 176.117 -0.349 0.000 1.075 142 I CA 1.578 62.630 61.300 -0.414 0.000 1.334 142 I CB -1.501 36.042 38.000 -0.761 0.000 1.040 142 I HN 0.201 nan 8.210 nan 0.000 0.405 143 T N 0.454 114.781 114.554 -0.380 0.000 2.720 143 T HA -0.270 4.084 4.350 0.006 0.000 0.268 143 T C 1.895 176.131 174.700 -0.774 0.000 1.037 143 T CA 1.685 63.427 62.100 -0.598 0.000 1.144 143 T CB -0.285 68.172 68.868 -0.686 0.000 0.864 143 T HN 0.380 nan 8.240 nan 0.000 0.444 144 Q N 0.559 120.004 119.800 -0.592 0.000 2.096 144 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 144 Q C 2.466 178.318 176.000 -0.248 0.000 0.982 144 Q CA 1.461 56.990 55.803 -0.457 0.000 0.850 144 Q CB -0.034 28.564 28.738 -0.233 0.000 0.901 144 Q HN 0.449 nan 8.270 nan 0.000 0.422 145 R N -0.147 120.237 120.500 -0.193 0.000 2.092 145 R HA -0.079 4.264 4.340 0.006 0.000 0.231 145 R C 2.325 178.592 176.300 -0.056 0.000 1.119 145 R CA 1.369 57.411 56.100 -0.096 0.000 0.970 145 R CB 0.014 30.253 30.300 -0.102 0.000 0.864 145 R HN 0.201 nan 8.270 nan 0.000 0.440 146 K N -0.604 119.740 120.400 -0.094 0.000 2.062 146 K HA -0.125 4.198 4.320 0.006 0.000 0.205 146 K C 1.749 178.451 176.600 0.170 0.000 1.051 146 K CA 0.991 57.287 56.287 0.015 0.000 0.941 146 K CB -0.015 32.488 32.500 0.004 0.000 0.719 146 K HN 0.206 nan 8.250 nan 0.000 0.440 147 W N 2.088 123.272 121.300 -0.193 0.000 2.436 147 W HA -0.026 4.638 4.660 0.007 0.000 0.284 147 W C 1.702 178.195 176.519 -0.043 0.000 1.225 147 W CA 0.443 57.658 57.345 -0.217 0.000 1.271 147 W CB -0.510 28.581 29.460 -0.615 0.000 1.114 147 W HN 0.204 nan 8.180 nan 0.000 0.559 148 E N -0.265 120.052 120.200 0.194 0.000 2.107 148 E HA -0.067 4.286 4.350 0.006 0.000 0.191 148 E C 2.312 178.996 176.600 0.139 0.000 0.982 148 E CA 1.176 57.706 56.400 0.218 0.000 0.809 148 E CB -0.302 29.503 29.700 0.175 0.000 0.756 148 E HN 0.104 nan 8.360 nan 0.000 0.459 149 A N 1.248 124.127 122.820 0.098 0.000 1.968 149 A HA 0.039 4.362 4.320 0.006 0.000 0.217 149 A C 2.242 179.866 177.584 0.066 0.000 1.169 149 A CA 1.355 53.432 52.037 0.067 0.000 0.638 149 A CB -0.221 18.806 19.000 0.045 0.000 0.812 149 A HN 0.248 nan 8.150 nan 0.000 0.446 150 A N -1.375 121.495 122.820 0.084 0.000 2.218 150 A HA 0.288 4.612 4.320 0.006 0.000 0.209 150 A C 1.010 178.620 177.584 0.043 0.000 1.168 150 A CA 0.246 52.315 52.037 0.053 0.000 0.804 150 A CB -0.259 18.770 19.000 0.049 0.000 0.834 150 A HN 0.446 nan 8.150 nan 0.000 0.482 151 R N -1.217 119.336 120.500 0.088 0.000 3.205 151 R HA -0.148 4.195 4.340 0.006 0.000 0.249 151 R C 0.495 176.832 176.300 0.061 0.000 0.937 151 R CA 0.445 56.601 56.100 0.094 0.000 0.641 151 R CB -2.319 28.013 30.300 0.053 0.000 1.114 151 R HN 0.324 nan 8.270 nan 0.000 0.451 152 V N -0.310 119.652 119.914 0.080 0.000 2.548 152 V HA -0.237 3.886 4.120 0.006 0.000 0.249 152 V C 2.626 178.749 176.094 0.048 0.000 1.055 152 V CA 2.135 64.407 62.300 -0.047 0.000 1.065 152 V CB -0.324 31.291 31.823 -0.346 0.000 0.681 152 V HN 0.716 nan 8.190 nan 0.000 0.462 153 A N 0.225 123.184 122.820 0.232 0.000 1.892 153 A HA -0.318 4.006 4.320 0.006 0.000 0.218 153 A C 2.140 179.685 177.584 -0.064 0.000 1.188 153 A CA 2.333 54.362 52.037 -0.013 0.000 0.631 153 A CB -0.588 18.333 19.000 -0.132 0.000 0.822 153 A HN 0.555 nan 8.150 nan 0.000 0.447 154 E N -0.190 119.998 120.200 -0.020 0.000 2.118 154 E HA -0.227 4.126 4.350 0.006 0.000 0.195 154 E C 2.341 178.921 176.600 -0.033 0.000 0.992 154 E CA 1.772 58.155 56.400 -0.027 0.000 0.804 154 E CB -0.188 29.506 29.700 -0.009 0.000 0.741 154 E HN 0.802 nan 8.360 nan 0.000 0.458 155 Q N -0.129 119.643 119.800 -0.047 0.000 2.079 155 Q HA -0.098 4.245 4.340 0.006 0.000 0.200 155 Q C 2.340 178.310 176.000 -0.050 0.000 0.974 155 Q CA 0.920 56.689 55.803 -0.056 0.000 0.840 155 Q CB -0.125 28.554 28.738 -0.098 0.000 0.898 155 Q HN 0.315 nan 8.270 nan 0.000 0.430 156 L N 0.564 121.731 121.223 -0.094 0.000 2.027 156 L HA -0.174 4.169 4.340 0.006 0.000 0.206 156 L C 2.789 179.674 176.870 0.026 0.000 1.074 156 L CA 1.278 56.073 54.840 -0.075 0.000 0.745 156 L CB -0.522 41.426 42.059 -0.185 0.000 0.898 156 L HN 0.215 nan 8.230 nan 0.000 0.433 157 R N 0.572 121.055 120.500 -0.029 0.000 2.094 157 R HA -0.251 4.093 4.340 0.006 0.000 0.239 157 R C 2.332 178.639 176.300 0.012 0.000 1.137 157 R CA 1.886 57.973 56.100 -0.020 0.000 0.943 157 R CB -0.392 29.877 30.300 -0.052 0.000 0.850 157 R HN 0.341 nan 8.270 nan 0.000 0.433 158 A N 0.214 123.045 122.820 0.018 0.000 1.892 158 A HA -0.268 4.055 4.320 0.006 0.000 0.218 158 A C 2.096 179.716 177.584 0.059 0.000 1.188 158 A CA 1.737 53.792 52.037 0.030 0.000 0.631 158 A CB -1.075 17.942 19.000 0.030 0.000 0.822 158 A HN 0.712 nan 8.150 nan 0.000 0.447 159 Y N 0.394 120.687 120.300 -0.013 0.000 2.133 159 Y HA -0.131 4.423 4.550 0.006 0.000 0.287 159 Y C 1.965 177.904 175.900 0.066 0.000 1.134 159 Y CA 1.891 60.002 58.100 0.017 0.000 1.133 159 Y CB -0.426 38.018 38.460 -0.026 0.000 0.987 159 Y HN 0.199 nan 8.280 nan 0.000 0.502 160 L N 0.181 121.376 121.223 -0.046 0.000 2.079 160 L HA -0.213 4.130 4.340 0.006 0.000 0.210 160 L C 2.309 179.123 176.870 -0.093 0.000 1.081 160 L CA 1.880 56.675 54.840 -0.076 0.000 0.752 160 L CB -0.526 41.594 42.059 0.101 0.000 0.896 160 L HN 0.311 nan 8.230 nan 0.000 0.433 161 E N -0.538 119.626 120.200 -0.059 0.000 2.216 161 E HA -0.061 4.293 4.350 0.006 0.000 0.192 161 E C 1.885 178.451 176.600 -0.058 0.000 0.988 161 E CA 0.736 57.109 56.400 -0.045 0.000 0.834 161 E CB 0.039 29.722 29.700 -0.028 0.000 0.772 161 E HN 0.554 nan 8.360 nan 0.000 0.479 162 G N 0.901 109.655 108.800 -0.077 0.000 2.571 162 G HA2 -0.090 3.874 3.960 0.006 0.000 0.225 162 G HA3 -0.090 3.874 3.960 0.006 0.000 0.225 162 G C 1.130 175.992 174.900 -0.062 0.000 1.731 162 G CA -0.136 44.933 45.100 -0.052 0.000 0.858 162 G HN 0.011 nan 8.290 nan 0.000 0.611 163 E N -0.369 119.799 120.200 -0.054 0.000 2.070 163 E HA -0.220 4.133 4.350 0.006 0.000 0.197 163 E C 2.471 179.065 176.600 -0.010 0.000 1.004 163 E CA 1.250 57.696 56.400 0.077 0.000 0.805 163 E CB -0.359 29.445 29.700 0.173 0.000 0.744 163 E HN 0.330 nan 8.360 nan 0.000 0.451 164 c N 0.751 119.069 118.600 -0.470 0.000 2.393 164 c HA -0.176 4.398 4.570 0.006 0.000 0.276 164 c C 2.962 177.048 174.090 -0.006 0.000 1.215 164 c CA 1.569 57.745 56.329 -0.256 0.000 1.743 164 c CB -0.982 41.325 42.510 -0.340 0.000 2.044 164 c HN 0.457 nan 8.230 nan 0.000 0.464 165 V N -0.364 119.524 119.914 -0.043 0.000 2.427 165 V HA -0.057 4.066 4.120 0.006 0.000 0.248 165 V C 2.338 178.404 176.094 -0.047 0.000 1.051 165 V CA 2.243 64.532 62.300 -0.018 0.000 1.048 165 V CB -0.947 30.861 31.823 -0.024 0.000 0.666 165 V HN 0.491 nan 8.190 nan 0.000 0.456 166 E N -0.208 119.958 120.200 -0.055 0.000 2.107 166 E HA -0.146 4.208 4.350 0.006 0.000 0.191 166 E C 1.791 178.224 176.600 -0.278 0.000 0.982 166 E CA 1.633 57.946 56.400 -0.145 0.000 0.809 166 E CB -0.365 29.252 29.700 -0.139 0.000 0.756 166 E HN 0.864 nan 8.360 nan 0.000 0.459 167 W N 0.654 121.826 121.300 -0.214 0.000 2.476 167 W HA -0.009 4.655 4.660 0.006 0.000 0.281 167 W C 2.118 178.190 176.519 -0.744 0.000 1.230 167 W CA 0.106 57.186 57.345 -0.440 0.000 1.287 167 W CB -0.407 28.886 29.460 -0.278 0.000 1.108 167 W HN 0.088 nan 8.180 nan 0.000 0.567 168 L N 1.981 123.099 121.223 -0.175 0.000 2.017 168 L HA -0.167 4.176 4.340 0.006 0.000 0.208 168 L C 2.558 179.310 176.870 -0.196 0.000 1.073 168 L CA 2.295 57.066 54.840 -0.115 0.000 0.745 168 L CB -1.115 40.961 42.059 0.028 0.000 0.894 168 L HN 0.119 nan 8.230 nan 0.000 0.432 169 R N -0.618 119.768 120.500 -0.190 0.000 2.105 169 R HA -0.199 4.144 4.340 0.006 0.000 0.239 169 R C 2.413 178.570 176.300 -0.238 0.000 1.135 169 R CA 1.713 57.698 56.100 -0.191 0.000 0.967 169 R CB -0.954 29.249 30.300 -0.161 0.000 0.861 169 R HN 0.374 nan 8.270 nan 0.000 0.442 170 R N 0.061 120.364 120.500 -0.329 0.000 2.073 170 R HA -0.164 4.180 4.340 0.006 0.000 0.234 170 R C 1.605 177.808 176.300 -0.162 0.000 1.134 170 R CA 1.702 57.613 56.100 -0.315 0.000 0.952 170 R CB -0.327 29.664 30.300 -0.515 0.000 0.850 170 R HN 0.320 nan 8.270 nan 0.000 0.433 171 Y N 1.030 121.241 120.300 -0.149 0.000 2.274 171 Y HA -0.128 4.425 4.550 0.006 0.000 0.290 171 Y C 2.225 177.785 175.900 -0.566 0.000 1.145 171 Y CA 0.646 58.559 58.100 -0.311 0.000 1.203 171 Y CB -0.646 37.601 38.460 -0.355 0.000 0.984 171 Y HN 0.060 nan 8.280 nan 0.000 0.533 172 L N -0.465 120.578 121.223 -0.301 0.000 2.093 172 L HA -0.177 4.167 4.340 0.006 0.000 0.208 172 L C 2.464 179.154 176.870 -0.300 0.000 1.085 172 L CA 1.650 56.260 54.840 -0.384 0.000 0.755 172 L CB -0.356 41.477 42.059 -0.376 0.000 0.904 172 L HN 0.113 nan 8.230 nan 0.000 0.435 173 E N 0.653 120.725 120.200 -0.213 0.000 2.072 173 E HA -0.163 4.191 4.350 0.006 0.000 0.190 173 E C 1.879 178.405 176.600 -0.124 0.000 0.982 173 E CA 1.236 57.546 56.400 -0.150 0.000 0.803 173 E CB -0.028 29.599 29.700 -0.120 0.000 0.755 173 E HN 0.286 nan 8.360 nan 0.000 0.453 174 N N -0.310 118.329 118.700 -0.102 0.000 2.309 174 N HA -0.032 4.712 4.740 0.006 0.000 0.182 174 N C 1.122 176.604 175.510 -0.047 0.000 1.018 174 N CA 1.389 54.430 53.050 -0.014 0.000 0.876 174 N CB -0.170 38.386 38.487 0.115 0.000 0.972 174 N HN 0.263 nan 8.380 nan 0.000 0.434 175 G N 0.493 109.099 108.800 -0.324 0.000 3.899 175 G HA2 0.035 3.998 3.960 0.006 0.000 0.293 175 G HA3 0.035 3.998 3.960 0.006 0.000 0.293 175 G C 1.063 175.752 174.900 -0.351 0.000 1.054 175 G CA -0.302 44.502 45.100 -0.493 0.000 0.846 175 G HN 0.323 nan 8.290 nan 0.000 0.525 176 K N 0.552 120.819 120.400 -0.222 0.000 2.218 176 K HA -0.154 4.169 4.320 0.006 0.000 0.205 176 K C 1.701 178.255 176.600 -0.076 0.000 1.046 176 K CA 1.462 57.659 56.287 -0.149 0.000 0.933 176 K CB -0.097 32.340 32.500 -0.104 0.000 0.728 176 K HN 0.388 nan 8.250 nan 0.000 0.454 177 E N 1.306 121.477 120.200 -0.047 0.000 2.160 177 E HA -0.209 4.144 4.350 0.006 0.000 0.195 177 E C 1.434 178.035 176.600 0.001 0.000 0.991 177 E CA 2.044 58.441 56.400 -0.005 0.000 0.810 177 E CB 0.076 29.788 29.700 0.020 0.000 0.742 177 E HN 0.653 nan 8.360 nan 0.000 0.466 178 T N -2.423 112.119 114.554 -0.020 0.000 3.058 178 T HA 0.145 4.498 4.350 0.006 0.000 0.247 178 T C 1.983 176.667 174.700 -0.028 0.000 0.987 178 T CA -0.149 61.939 62.100 -0.021 0.000 1.062 178 T CB -0.407 68.469 68.868 0.013 0.000 1.048 178 T HN 0.084 nan 8.240 nan 0.000 0.468 179 L N 0.702 121.866 121.223 -0.099 0.000 2.275 179 L HA 0.129 4.473 4.340 0.006 0.000 0.215 179 L C 2.010 178.907 176.870 0.045 0.000 1.119 179 L CA 1.133 55.932 54.840 -0.068 0.000 0.790 179 L CB -0.458 41.390 42.059 -0.352 0.000 0.919 179 L HN 0.361 nan 8.230 nan 0.000 0.443 180 Q N -0.126 119.684 119.800 0.017 0.000 2.165 180 Q HA 0.199 4.542 4.340 0.006 0.000 0.245 180 Q C -0.049 176.023 176.000 0.120 0.000 0.841 180 Q CA -0.095 55.759 55.803 0.085 0.000 1.078 180 Q CB 0.878 29.617 28.738 0.002 0.000 1.169 180 Q HN 0.207 nan 8.270 nan 0.000 0.475 181 R N 0.871 121.466 120.500 0.158 0.000 2.451 181 R HA 0.573 4.917 4.340 0.006 0.000 0.307 181 R C -1.318 175.143 176.300 0.269 0.000 0.965 181 R CA -0.241 55.957 56.100 0.163 0.000 0.865 181 R CB 1.199 31.564 30.300 0.108 0.000 1.174 181 R HN 0.106 nan 8.270 nan 0.000 0.455 182 A N 3.885 126.855 122.820 0.251 0.000 2.320 182 A HA 0.258 4.581 4.320 0.006 0.000 0.287 182 A C -0.745 177.024 177.584 0.307 0.000 1.181 182 A CA -0.485 51.748 52.037 0.327 0.000 0.831 182 A CB 0.584 19.735 19.000 0.252 0.000 1.102 182 A HN 0.722 nan 8.150 nan 0.000 0.513 183 D N 4.591 125.217 120.400 0.377 0.000 2.396 183 D HA 0.331 4.974 4.640 0.006 0.000 0.225 183 D C -2.348 174.060 176.300 0.179 0.000 1.121 183 D CA -1.010 53.144 54.000 0.256 0.000 0.853 183 D CB 1.489 42.444 40.800 0.259 0.000 1.043 183 D HN 0.336 nan 8.370 nan 0.000 0.500 184 P HA 0.145 nan 4.420 nan 0.000 0.271 184 P C -2.589 174.686 177.300 -0.042 0.000 1.218 184 P CA -1.253 61.841 63.100 -0.011 0.000 0.780 184 P CB 0.316 32.054 31.700 0.063 0.000 0.901 185 P HA 0.167 nan 4.420 nan 0.000 0.276 185 P C -0.485 176.847 177.300 0.054 0.000 1.230 185 P CA 0.035 63.132 63.100 -0.005 0.000 0.776 185 P CB 0.775 32.339 31.700 -0.225 0.000 0.888 186 K N 1.879 122.354 120.400 0.125 0.000 2.227 186 K HA 0.393 4.716 4.320 0.006 0.000 0.280 186 K C 0.716 177.420 176.600 0.173 0.000 1.041 186 K CA -0.302 56.053 56.287 0.112 0.000 0.905 186 K CB 0.840 33.396 32.500 0.094 0.000 1.068 186 K HN 0.523 nan 8.250 nan 0.000 0.470 187 T N -0.128 114.523 114.554 0.162 0.000 2.930 187 T HA 0.557 4.910 4.350 0.006 0.000 0.290 187 T C -0.630 174.267 174.700 0.329 0.000 1.052 187 T CA -0.815 61.427 62.100 0.237 0.000 1.017 187 T CB 1.666 70.600 68.868 0.110 0.000 1.137 187 T HN 0.841 nan 8.240 nan 0.000 0.511 188 H N -1.719 117.448 119.070 0.161 0.000 2.935 188 H HA 0.531 5.091 4.556 0.006 0.000 0.297 188 H C -2.334 173.160 175.328 0.277 0.000 1.423 188 H CA -0.827 55.323 56.048 0.170 0.000 1.161 188 H CB 0.672 30.511 29.762 0.127 0.000 1.841 188 H HN 0.631 nan 8.280 nan 0.000 0.506 189 V N 1.883 121.917 119.914 0.200 0.000 2.555 189 V HA 0.522 4.645 4.120 0.006 0.000 0.302 189 V C 0.423 176.683 176.094 0.278 0.000 1.038 189 V CA -0.076 62.362 62.300 0.230 0.000 0.887 189 V CB 1.623 33.669 31.823 0.372 0.000 0.991 189 V HN 1.061 nan 8.190 nan 0.000 0.434 190 T N 0.150 114.810 114.554 0.176 0.000 2.940 190 T HA 0.574 4.928 4.350 0.006 0.000 0.288 190 T C -0.757 173.752 174.700 -0.318 0.000 1.033 190 T CA -0.629 61.486 62.100 0.024 0.000 1.033 190 T CB 1.886 70.805 68.868 0.084 0.000 1.079 190 T HN 0.764 nan 8.240 nan 0.000 0.496 191 H N 0.997 119.627 119.070 -0.733 0.000 2.689 191 H HA 0.301 4.861 4.556 0.006 0.000 0.346 191 H C -1.315 173.486 175.328 -0.878 0.000 1.037 191 H CA -0.571 54.904 56.048 -0.956 0.000 1.234 191 H CB 1.073 29.912 29.762 -1.539 0.000 1.572 191 H HN 0.745 nan 8.280 nan 0.000 0.524 192 H N 5.599 124.268 119.070 -0.669 0.000 2.991 192 H HA 0.238 4.797 4.556 0.006 0.000 0.304 192 H C -2.628 172.397 175.328 -0.506 0.000 1.040 192 H CA -1.935 53.858 56.048 -0.425 0.000 1.410 192 H CB 1.619 31.219 29.762 -0.270 0.000 1.529 192 H HN 0.444 nan 8.280 nan 0.000 0.509 193 P HA -0.004 nan 4.420 nan 0.000 0.265 193 P C 0.769 177.974 177.300 -0.157 0.000 1.193 193 P CA -0.060 62.898 63.100 -0.236 0.000 0.765 193 P CB 1.154 32.802 31.700 -0.088 0.000 0.823 194 I N 0.453 120.927 120.570 -0.159 0.000 3.526 194 I HA 0.100 4.274 4.170 0.006 0.000 0.294 194 I C 1.053 177.110 176.117 -0.099 0.000 1.229 194 I CA 0.928 62.159 61.300 -0.116 0.000 1.408 194 I CB -0.875 37.058 38.000 -0.112 0.000 1.127 194 I HN 0.426 nan 8.210 nan 0.000 0.439 195 S N -0.883 114.741 115.700 -0.127 0.000 2.669 195 S HA 0.262 4.736 4.470 0.006 0.000 0.266 195 S C -0.216 174.227 174.600 -0.262 0.000 1.149 195 S CA -0.620 57.472 58.200 -0.180 0.000 0.842 195 S CB 1.281 64.386 63.200 -0.159 0.000 1.160 195 S HN -0.014 nan 8.310 nan 0.000 0.487 196 D N 0.458 120.584 120.400 -0.458 0.000 2.312 196 D HA -0.006 4.637 4.640 0.006 0.000 0.211 196 D C 1.149 177.249 176.300 -0.333 0.000 0.964 196 D CA 1.229 54.996 54.000 -0.388 0.000 0.877 196 D CB -0.274 40.305 40.800 -0.368 0.000 0.924 196 D HN 0.626 nan 8.370 nan 0.000 0.515 197 H N 0.214 119.272 119.070 -0.021 0.000 2.582 197 H HA 0.214 4.773 4.556 0.006 0.000 0.269 197 H C 0.706 176.011 175.328 -0.038 0.000 0.962 197 H CA 0.373 56.408 56.048 -0.022 0.000 1.230 197 H CB 0.899 30.649 29.762 -0.020 0.000 1.445 197 H HN 0.344 nan 8.280 nan 0.000 0.528 198 E N 0.400 120.601 120.200 0.001 0.000 2.430 198 E HA 0.748 5.102 4.350 0.006 0.000 0.279 198 E C -1.462 175.050 176.600 -0.147 0.000 1.003 198 E CA -1.347 55.018 56.400 -0.058 0.000 0.801 198 E CB 2.455 32.130 29.700 -0.042 0.000 1.313 198 E HN 0.073 nan 8.360 nan 0.000 0.459 199 A N 0.695 123.376 122.820 -0.230 0.000 2.556 199 A HA 0.687 5.010 4.320 0.006 0.000 0.294 199 A C -0.934 176.385 177.584 -0.442 0.000 1.091 199 A CA -0.755 51.049 52.037 -0.389 0.000 0.704 199 A CB 2.090 20.736 19.000 -0.591 0.000 1.300 199 A HN 0.461 nan 8.150 nan 0.000 0.406 200 T N 1.833 116.103 114.554 -0.473 0.000 2.767 200 T HA 0.537 4.891 4.350 0.006 0.000 0.288 200 T C -0.444 173.952 174.700 -0.506 0.000 0.963 200 T CA 0.020 61.877 62.100 -0.403 0.000 1.019 200 T CB 0.183 68.912 68.868 -0.232 0.000 0.923 200 T HN 0.402 nan 8.240 nan 0.000 0.468 201 L N 3.868 124.769 121.223 -0.536 0.000 2.287 201 L HA 0.578 4.921 4.340 0.006 0.000 0.287 201 L C 0.298 177.024 176.870 -0.241 0.000 1.022 201 L CA -0.722 53.823 54.840 -0.492 0.000 0.814 201 L CB 1.412 42.977 42.059 -0.824 0.000 1.217 201 L HN 0.434 nan 8.230 nan 0.000 0.420 202 R N 3.057 123.546 120.500 -0.019 0.000 2.439 202 R HA 0.407 4.751 4.340 0.006 0.000 0.310 202 R C -1.323 175.044 176.300 0.111 0.000 0.955 202 R CA -0.431 55.674 56.100 0.008 0.000 0.853 202 R CB 1.652 31.748 30.300 -0.340 0.000 1.171 202 R HN 0.662 nan 8.270 nan 0.000 0.449 203 c N 6.587 125.296 118.600 0.181 0.000 2.285 203 c HA 0.542 5.116 4.570 0.006 0.000 0.335 203 c C -0.860 173.155 174.090 -0.125 0.000 1.267 203 c CA -0.608 55.705 56.329 -0.027 0.000 1.762 203 c CB -0.638 41.649 42.510 -0.372 0.000 2.365 203 c HN 0.873 nan 8.230 nan 0.000 0.527 204 W N 3.924 125.177 121.300 -0.078 0.000 2.516 204 W HA 0.630 5.294 4.660 0.006 0.000 0.343 204 W C -0.029 176.549 176.519 0.098 0.000 1.094 204 W CA -0.468 56.901 57.345 0.041 0.000 1.250 204 W CB 1.293 30.722 29.460 -0.051 0.000 1.308 204 W HN 0.860 nan 8.180 nan 0.000 0.588 205 A N 3.478 126.576 122.820 0.463 0.000 2.446 205 A HA 0.800 5.123 4.320 0.006 0.000 0.282 205 A C -1.500 176.426 177.584 0.570 0.000 1.102 205 A CA -0.541 51.687 52.037 0.319 0.000 0.737 205 A CB 0.381 19.384 19.000 0.005 0.000 1.212 205 A HN 0.651 nan 8.150 nan 0.000 0.434 206 L N 1.028 122.550 121.223 0.497 0.000 2.333 206 L HA 0.787 5.130 4.340 0.006 0.000 0.263 206 L C 1.252 178.337 176.870 0.359 0.000 1.014 206 L CA -0.426 54.681 54.840 0.445 0.000 0.820 206 L CB 1.913 44.150 42.059 0.297 0.000 1.352 206 L HN 1.248 nan 8.230 nan 0.000 0.421 207 G N 1.392 110.314 108.800 0.203 0.000 2.341 207 G HA2 -0.299 3.665 3.960 0.006 0.000 0.292 207 G HA3 -0.299 3.665 3.960 0.006 0.000 0.292 207 G C -0.350 174.664 174.900 0.189 0.000 1.021 207 G CA 0.742 45.913 45.100 0.119 0.000 0.905 207 G HN 0.522 nan 8.290 nan 0.000 0.508 208 F N -1.629 118.406 119.950 0.142 0.000 2.470 208 F HA 0.871 5.401 4.527 0.005 0.000 0.329 208 F C -0.309 175.716 175.800 0.376 0.000 1.072 208 F CA -2.893 55.165 58.000 0.097 0.000 0.989 208 F CB 1.355 40.255 39.000 -0.168 0.000 1.193 208 F HN 0.179 nan 8.300 nan 0.000 0.481 209 Y N 3.063 123.620 120.300 0.427 0.000 2.480 209 Y HA 0.478 5.031 4.550 0.006 0.000 0.329 209 Y C -2.939 173.272 175.900 0.518 0.000 1.127 209 Y CA -2.338 56.044 58.100 0.469 0.000 1.037 209 Y CB 2.303 40.953 38.460 0.318 0.000 1.320 209 Y HN 0.545 nan 8.280 nan 0.000 0.446 210 P HA 0.178 nan 4.420 nan 0.000 0.286 210 P C -0.048 177.194 177.300 -0.096 0.000 1.293 210 P CA 0.566 63.212 63.100 -0.756 0.000 0.770 210 P CB 0.903 32.185 31.700 -0.697 0.000 1.206 211 A N -0.792 121.724 122.820 -0.507 0.000 1.933 211 A HA -0.132 4.192 4.320 0.006 0.000 0.218 211 A C 1.154 178.723 177.584 -0.025 0.000 1.175 211 A CA 1.160 52.844 52.037 -0.587 0.000 0.628 211 A CB -1.287 16.972 19.000 -1.236 0.000 0.814 211 A HN 0.585 nan 8.150 nan 0.000 0.444 212 E N -0.028 120.092 120.200 -0.133 0.000 2.694 212 E HA 0.245 4.599 4.350 0.006 0.000 0.250 212 E C -0.533 176.039 176.600 -0.047 0.000 0.963 212 E CA 0.623 56.959 56.400 -0.106 0.000 0.949 212 E CB -0.245 29.351 29.700 -0.173 0.000 0.911 212 E HN 0.428 nan 8.360 nan 0.000 0.500 213 I N 3.121 123.671 120.570 -0.034 0.000 2.828 213 I HA 0.283 4.457 4.170 0.006 0.000 0.295 213 I C -1.339 174.730 176.117 -0.080 0.000 1.459 213 I CA -0.365 60.895 61.300 -0.067 0.000 1.015 213 I CB 2.171 40.054 38.000 -0.195 0.000 1.345 213 I HN 0.398 nan 8.210 nan 0.000 0.449 214 T N 6.882 121.385 114.554 -0.085 0.000 2.812 214 T HA 0.646 5.000 4.350 0.006 0.000 0.282 214 T C -1.190 173.464 174.700 -0.075 0.000 0.990 214 T CA -0.353 61.707 62.100 -0.066 0.000 0.960 214 T CB 1.387 70.225 68.868 -0.050 0.000 0.948 214 T HN 0.281 nan 8.240 nan 0.000 0.438 215 L N 4.158 125.340 121.223 -0.069 0.000 2.406 215 L HA 0.742 5.085 4.340 0.006 0.000 0.272 215 L C -0.207 176.628 176.870 -0.059 0.000 0.980 215 L CA -0.108 54.678 54.840 -0.091 0.000 0.831 215 L CB 1.857 43.857 42.059 -0.098 0.000 1.253 215 L HN 0.887 nan 8.230 nan 0.000 0.406 216 T N -0.527 113.986 114.554 -0.069 0.000 2.916 216 T HA 0.576 4.929 4.350 0.006 0.000 0.305 216 T C -1.120 173.589 174.700 0.015 0.000 1.119 216 T CA -0.665 61.445 62.100 0.016 0.000 1.008 216 T CB 0.914 69.814 68.868 0.054 0.000 1.129 216 T HN 0.412 nan 8.240 nan 0.000 0.480 217 W N 0.933 122.319 121.300 0.143 0.000 2.570 217 W HA 0.644 5.307 4.660 0.005 0.000 0.337 217 W C 0.241 176.869 176.519 0.180 0.000 1.067 217 W CA -0.557 56.899 57.345 0.185 0.000 1.229 217 W CB 1.919 31.490 29.460 0.185 0.000 1.355 217 W HN 0.671 nan 8.180 nan 0.000 0.555 218 Q N 2.289 122.413 119.800 0.541 0.000 2.356 218 Q HA 0.409 4.753 4.340 0.006 0.000 0.270 218 Q C -0.832 175.214 176.000 0.077 0.000 1.058 218 Q CA -1.156 54.809 55.803 0.271 0.000 0.802 218 Q CB 2.643 31.532 28.738 0.252 0.000 1.303 218 Q HN 0.360 nan 8.270 nan 0.000 0.444 219 R N 2.560 122.966 120.500 -0.157 0.000 2.288 219 R HA 0.155 4.498 4.340 0.006 0.000 0.326 219 R C -0.997 175.158 176.300 -0.243 0.000 0.959 219 R CA -0.103 55.673 56.100 -0.541 0.000 0.834 219 R CB 0.562 30.510 30.300 -0.587 0.000 1.157 219 R HN 0.699 nan 8.270 nan 0.000 0.470 220 D N 3.706 123.993 120.400 -0.188 0.000 2.772 220 D HA -0.191 4.452 4.640 0.006 0.000 0.233 220 D C 0.725 177.005 176.300 -0.033 0.000 1.143 220 D CA 1.763 55.717 54.000 -0.077 0.000 0.700 220 D CB -1.034 39.722 40.800 -0.074 0.000 1.076 220 D HN 1.083 nan 8.370 nan 0.000 0.430 221 G N -0.863 107.935 108.800 -0.002 0.000 2.184 221 G HA2 -0.329 3.634 3.960 0.006 0.000 0.264 221 G HA3 -0.329 3.634 3.960 0.006 0.000 0.264 221 G C -0.012 174.880 174.900 -0.013 0.000 0.975 221 G CA 0.489 45.597 45.100 0.013 0.000 0.642 221 G HN 0.410 nan 8.290 nan 0.000 0.536 222 E N 1.387 121.575 120.200 -0.020 0.000 2.156 222 E HA 0.369 4.722 4.350 0.006 0.000 0.279 222 E C -0.651 175.955 176.600 0.009 0.000 0.965 222 E CA -0.688 55.702 56.400 -0.017 0.000 0.789 222 E CB 1.036 30.722 29.700 -0.023 0.000 1.098 222 E HN 0.254 nan 8.360 nan 0.000 0.397 223 D N 2.460 122.868 120.400 0.013 0.000 2.450 223 D HA -0.030 4.613 4.640 0.006 0.000 0.247 223 D C 0.316 176.658 176.300 0.069 0.000 1.162 223 D CA 0.336 54.365 54.000 0.048 0.000 0.879 223 D CB 0.564 41.377 40.800 0.021 0.000 1.163 223 D HN 0.038 nan 8.370 nan 0.000 0.472 224 Q N 2.075 121.951 119.800 0.126 0.000 2.642 224 Q HA 0.049 4.393 4.340 0.006 0.000 0.319 224 Q C 1.022 177.087 176.000 0.108 0.000 1.030 224 Q CA -0.033 55.845 55.803 0.126 0.000 0.943 224 Q CB -0.242 28.613 28.738 0.194 0.000 1.323 224 Q HN 0.453 nan 8.270 nan 0.000 0.419 225 T N 0.439 115.038 114.554 0.075 0.000 2.620 225 T HA -0.253 4.100 4.350 0.006 0.000 0.267 225 T C 1.497 176.227 174.700 0.049 0.000 1.044 225 T CA 1.781 63.914 62.100 0.055 0.000 1.161 225 T CB 0.106 68.994 68.868 0.033 0.000 0.862 225 T HN 0.283 nan 8.240 nan 0.000 0.438 226 Q N 0.717 120.542 119.800 0.042 0.000 2.280 226 Q HA 0.042 4.385 4.340 0.006 0.000 0.202 226 Q C 0.031 176.054 176.000 0.038 0.000 0.903 226 Q CA 0.443 56.266 55.803 0.033 0.000 0.948 226 Q CB 0.296 29.048 28.738 0.024 0.000 1.058 226 Q HN 0.399 nan 8.270 nan 0.000 0.493 227 D N -0.676 119.757 120.400 0.056 0.000 2.692 227 D HA 0.131 4.774 4.640 0.006 0.000 0.290 227 D C -0.774 175.566 176.300 0.066 0.000 1.455 227 D CA 0.035 54.067 54.000 0.053 0.000 0.796 227 D CB 0.982 41.817 40.800 0.057 0.000 1.131 227 D HN -0.052 nan 8.370 nan 0.000 0.467 228 T N 0.954 115.560 114.554 0.087 0.000 2.786 228 T HA 0.182 4.536 4.350 0.006 0.000 0.283 228 T C -0.160 174.599 174.700 0.098 0.000 0.992 228 T CA -0.451 61.726 62.100 0.128 0.000 0.954 228 T CB 2.525 71.510 68.868 0.195 0.000 0.934 228 T HN -0.071 nan 8.240 nan 0.000 0.440 229 E N 3.151 123.418 120.200 0.112 0.000 2.152 229 E HA 0.324 4.677 4.350 0.006 0.000 0.285 229 E C -1.233 175.401 176.600 0.057 0.000 1.043 229 E CA -0.597 55.853 56.400 0.083 0.000 0.839 229 E CB 0.568 30.350 29.700 0.137 0.000 1.069 229 E HN 0.302 nan 8.360 nan 0.000 0.399 230 L N 6.783 127.971 121.223 -0.059 0.000 2.345 230 L HA 0.227 4.571 4.340 0.006 0.000 0.274 230 L C -0.482 176.205 176.870 -0.304 0.000 0.999 230 L CA -0.756 53.998 54.840 -0.144 0.000 0.849 230 L CB 1.393 43.417 42.059 -0.059 0.000 1.220 230 L HN 0.363 nan 8.230 nan 0.000 0.422 231 V N 1.297 120.843 119.914 -0.613 0.000 3.003 231 V HA 0.399 4.522 4.120 0.006 0.000 0.305 231 V C 0.400 176.295 176.094 -0.333 0.000 1.078 231 V CA -0.726 61.214 62.300 -0.601 0.000 1.083 231 V CB 0.942 32.151 31.823 -1.022 0.000 1.039 231 V HN 0.861 nan 8.190 nan 0.000 0.481 232 E N 1.296 121.363 120.200 -0.222 0.000 2.360 232 E HA 0.182 4.536 4.350 0.006 0.000 0.269 232 E C -0.089 176.475 176.600 -0.060 0.000 1.022 232 E CA -0.342 55.990 56.400 -0.114 0.000 0.887 232 E CB 0.593 30.245 29.700 -0.081 0.000 0.990 232 E HN 0.911 nan 8.360 nan 0.000 0.426 233 T N 5.343 119.898 114.554 0.002 0.000 2.866 233 T HA 0.008 4.361 4.350 0.006 0.000 0.293 233 T C 0.103 174.878 174.700 0.126 0.000 1.005 233 T CA 0.345 62.509 62.100 0.106 0.000 1.162 233 T CB -0.009 68.925 68.868 0.108 0.000 0.968 233 T HN 0.441 nan 8.240 nan 0.000 0.530 234 R N 3.494 124.104 120.500 0.183 0.000 2.803 234 R HA 0.639 4.983 4.340 0.006 0.000 0.276 234 R C -3.194 173.228 176.300 0.204 0.000 0.978 234 R CA -2.530 53.675 56.100 0.174 0.000 0.939 234 R CB 1.430 31.794 30.300 0.106 0.000 1.179 234 R HN 0.270 nan 8.270 nan 0.000 0.472 235 P HA 0.123 nan 4.420 nan 0.000 0.285 235 P C -0.180 177.033 177.300 -0.146 0.000 1.259 235 P CA -0.304 62.692 63.100 -0.173 0.000 0.794 235 P CB 1.846 33.469 31.700 -0.128 0.000 0.940 236 A N 3.078 125.756 122.820 -0.236 0.000 2.067 236 A HA 0.277 4.600 4.320 0.006 0.000 0.217 236 A C 1.684 179.203 177.584 -0.108 0.000 1.156 236 A CA 1.409 53.373 52.037 -0.123 0.000 0.683 236 A CB -1.284 17.642 19.000 -0.124 0.000 0.808 236 A HN 0.704 nan 8.150 nan 0.000 0.455 237 G N 0.019 108.728 108.800 -0.153 0.000 2.213 237 G HA2 -0.277 3.686 3.960 0.006 0.000 0.236 237 G HA3 -0.277 3.686 3.960 0.006 0.000 0.236 237 G C 0.368 175.205 174.900 -0.106 0.000 0.991 237 G CA 0.814 45.851 45.100 -0.105 0.000 0.629 237 G HN 0.855 nan 8.290 nan 0.000 0.517 238 D N -0.143 120.181 120.400 -0.127 0.000 2.424 238 D HA 0.316 4.959 4.640 0.006 0.000 0.220 238 D C 1.334 177.554 176.300 -0.134 0.000 1.150 238 D CA 0.548 54.485 54.000 -0.105 0.000 0.831 238 D CB -0.199 40.553 40.800 -0.080 0.000 0.981 238 D HN 1.233 nan 8.370 nan 0.000 0.500 239 R N -1.768 118.614 120.500 -0.195 0.000 3.198 239 R HA -0.205 4.139 4.340 0.006 0.000 0.451 239 R C -0.271 175.821 176.300 -0.346 0.000 0.521 239 R CA 1.588 57.557 56.100 -0.219 0.000 1.453 239 R CB -2.999 27.213 30.300 -0.148 0.000 2.060 239 R HN 0.281 nan 8.270 nan 0.000 0.347 240 T N -1.579 112.770 114.554 -0.342 0.000 2.849 240 T HA 0.736 5.090 4.350 0.006 0.000 0.276 240 T C 0.117 174.360 174.700 -0.761 0.000 0.971 240 T CA -0.375 61.534 62.100 -0.318 0.000 0.949 240 T CB 0.901 69.706 68.868 -0.105 0.000 1.093 240 T HN 0.204 nan 8.240 nan 0.000 0.545 241 F N -0.477 119.210 119.950 -0.439 0.000 2.654 241 F HA 0.634 5.164 4.527 0.005 0.000 0.334 241 F C 0.382 175.737 175.800 -0.741 0.000 1.078 241 F CA -1.085 56.542 58.000 -0.623 0.000 0.986 241 F CB 2.197 40.729 39.000 -0.781 0.000 1.362 241 F HN 0.578 nan 8.300 nan 0.000 0.498 242 Q N 0.606 120.376 119.800 -0.049 0.000 2.495 242 Q HA 0.677 5.021 4.340 0.006 0.000 0.287 242 Q C -1.542 174.760 176.000 0.502 0.000 1.078 242 Q CA -1.364 54.656 55.803 0.360 0.000 0.793 242 Q CB 3.821 32.762 28.738 0.339 0.000 1.459 242 Q HN 0.541 nan 8.270 nan 0.000 0.422 243 K N 0.923 121.656 120.400 0.555 0.000 2.639 243 K HA 0.446 4.769 4.320 0.006 0.000 0.279 243 K C -2.092 174.655 176.600 0.245 0.000 0.976 243 K CA -0.592 55.864 56.287 0.282 0.000 0.861 243 K CB 1.788 34.450 32.500 0.271 0.000 1.436 243 K HN 0.779 nan 8.250 nan 0.000 0.400 244 W N 0.819 122.065 121.300 -0.089 0.000 3.118 244 W HA 0.812 5.475 4.660 0.006 0.000 0.328 244 W C -1.981 174.424 176.519 -0.189 0.000 1.239 244 W CA -1.043 56.120 57.345 -0.303 0.000 1.176 244 W CB 1.315 30.247 29.460 -0.881 0.000 1.433 244 W HN 0.703 nan 8.180 nan 0.000 0.562 245 A N 1.325 124.350 122.820 0.341 0.000 2.393 245 A HA 0.924 5.248 4.320 0.006 0.000 0.306 245 A C -1.373 176.580 177.584 0.614 0.000 1.050 245 A CA -0.432 51.838 52.037 0.389 0.000 0.724 245 A CB 1.450 20.578 19.000 0.213 0.000 1.248 245 A HN 1.417 nan 8.150 nan 0.000 0.424 246 A N 0.801 123.928 122.820 0.512 0.000 2.498 246 A HA 0.881 5.205 4.320 0.006 0.000 0.298 246 A C -0.703 176.859 177.584 -0.038 0.000 1.075 246 A CA -0.143 52.026 52.037 0.220 0.000 0.714 246 A CB 1.606 20.677 19.000 0.119 0.000 1.299 246 A HN 2.264 nan 8.150 nan 0.000 0.407 247 V N -0.919 118.761 119.914 -0.390 0.000 2.808 247 V HA 0.726 4.849 4.120 0.006 0.000 0.308 247 V C -0.655 175.176 176.094 -0.439 0.000 1.099 247 V CA -0.838 61.220 62.300 -0.402 0.000 0.920 247 V CB 1.124 32.608 31.823 -0.564 0.000 1.014 247 V HN 0.743 nan 8.190 nan 0.000 0.425 248 V N 4.707 124.452 119.914 -0.282 0.000 2.408 248 V HA 0.445 4.568 4.120 0.006 0.000 0.267 248 V C 0.277 176.186 176.094 -0.309 0.000 1.047 248 V CA -0.015 62.127 62.300 -0.264 0.000 0.937 248 V CB 1.182 32.917 31.823 -0.147 0.000 0.999 248 V HN 0.765 nan 8.190 nan 0.000 0.472 249 V N 7.719 127.393 119.914 -0.400 0.000 2.769 249 V HA 0.457 4.580 4.120 0.006 0.000 0.312 249 V C -2.400 173.581 176.094 -0.189 0.000 1.058 249 V CA -2.251 59.799 62.300 -0.417 0.000 0.952 249 V CB 2.365 33.718 31.823 -0.783 0.000 1.019 249 V HN 0.697 nan 8.190 nan 0.000 0.445 250 P HA 0.232 nan 4.420 nan 0.000 0.282 250 P C -0.494 176.808 177.300 0.003 0.000 1.262 250 P CA -0.057 63.042 63.100 -0.002 0.000 0.773 250 P CB 0.548 32.277 31.700 0.048 0.000 0.879 251 S N 2.585 118.291 115.700 0.009 0.000 2.563 251 S HA 0.284 4.757 4.470 0.006 0.000 0.294 251 S C 1.611 176.249 174.600 0.062 0.000 1.279 251 S CA 1.277 59.496 58.200 0.032 0.000 1.069 251 S CB -0.505 62.712 63.200 0.029 0.000 0.828 251 S HN 0.901 nan 8.310 nan 0.000 0.497 252 G N 2.813 111.664 108.800 0.086 0.000 2.213 252 G HA2 -0.211 3.753 3.960 0.006 0.000 0.236 252 G HA3 -0.211 3.753 3.960 0.006 0.000 0.236 252 G C 0.224 175.189 174.900 0.109 0.000 0.991 252 G CA 0.179 45.335 45.100 0.093 0.000 0.629 252 G HN 0.682 nan 8.290 nan 0.000 0.517 253 E N 0.080 120.352 120.200 0.121 0.000 2.548 253 E HA 0.266 4.619 4.350 0.006 0.000 0.206 253 E C 1.441 178.189 176.600 0.248 0.000 1.005 253 E CA 0.023 56.527 56.400 0.173 0.000 0.951 253 E CB 0.290 30.106 29.700 0.194 0.000 1.035 253 E HN 0.470 nan 8.360 nan 0.000 0.470 254 E N 1.142 121.457 120.200 0.192 0.000 2.130 254 E HA -0.207 4.146 4.350 0.006 0.000 0.196 254 E C 1.615 178.416 176.600 0.335 0.000 0.998 254 E CA 1.068 57.598 56.400 0.217 0.000 0.806 254 E CB 0.031 29.913 29.700 0.303 0.000 0.738 254 E HN 0.116 nan 8.360 nan 0.000 0.459 255 Q N 0.000 119.967 119.800 0.278 0.000 2.541 255 Q HA -0.028 4.316 4.340 0.006 0.000 0.215 255 Q C 1.154 177.284 176.000 0.216 0.000 0.977 255 Q CA 0.692 56.633 55.803 0.230 0.000 0.934 255 Q CB 0.039 28.863 28.738 0.144 0.000 0.988 255 Q HN 0.317 nan 8.270 nan 0.000 0.521 256 R N -0.907 119.748 120.500 0.257 0.000 2.317 256 R HA 0.111 4.454 4.340 0.006 0.000 0.208 256 R C -0.279 176.038 176.300 0.029 0.000 0.914 256 R CA 0.037 56.207 56.100 0.118 0.000 1.060 256 R CB 0.474 30.801 30.300 0.045 0.000 1.015 256 R HN 0.087 nan 8.270 nan 0.000 0.498 257 Y N 0.468 120.866 120.300 0.164 0.000 2.360 257 Y HA 0.284 4.837 4.550 0.006 0.000 0.337 257 Y C 0.552 176.703 175.900 0.419 0.000 1.039 257 Y CA -0.956 57.301 58.100 0.262 0.000 1.109 257 Y CB 1.902 40.425 38.460 0.105 0.000 1.201 257 Y HN -0.121 nan 8.280 nan 0.000 0.458 258 T N -0.901 113.990 114.554 0.562 0.000 2.876 258 T HA 0.512 4.865 4.350 0.006 0.000 0.289 258 T C -0.979 173.728 174.700 0.013 0.000 1.014 258 T CA -0.840 61.418 62.100 0.264 0.000 0.986 258 T CB 1.254 70.177 68.868 0.092 0.000 1.021 258 T HN 0.771 nan 8.240 nan 0.000 0.458 259 c N 3.725 122.019 118.600 -0.511 0.000 2.355 259 c HA 0.641 5.215 4.570 0.006 0.000 0.332 259 c C -0.569 173.082 174.090 -0.732 0.000 1.255 259 c CA -0.367 55.444 56.329 -0.864 0.000 1.792 259 c CB -0.470 41.331 42.510 -1.181 0.000 2.300 259 c HN 1.007 nan 8.230 nan 0.000 0.515 260 H N 4.362 123.274 119.070 -0.263 0.000 2.589 260 H HA 0.487 5.047 4.556 0.006 0.000 0.335 260 H C -0.900 174.340 175.328 -0.147 0.000 1.019 260 H CA -0.265 55.696 56.048 -0.146 0.000 1.213 260 H CB 1.764 31.474 29.762 -0.086 0.000 1.472 260 H HN 0.519 nan 8.280 nan 0.000 0.508 261 V N 4.321 124.204 119.914 -0.051 0.000 2.409 261 V HA 0.238 4.361 4.120 0.006 0.000 0.291 261 V C -0.158 175.924 176.094 -0.020 0.000 1.020 261 V CA -0.794 61.468 62.300 -0.063 0.000 0.848 261 V CB 1.796 33.563 31.823 -0.093 0.000 0.990 261 V HN 0.701 nan 8.190 nan 0.000 0.430 262 Q N 4.124 123.911 119.800 -0.023 0.000 2.331 262 Q HA 0.616 4.960 4.340 0.006 0.000 0.267 262 Q C -1.056 174.954 176.000 0.017 0.000 1.006 262 Q CA -0.588 55.212 55.803 -0.005 0.000 0.818 262 Q CB 2.618 31.343 28.738 -0.022 0.000 1.276 262 Q HN 0.816 nan 8.270 nan 0.000 0.450 263 H N 1.346 120.372 119.070 -0.073 0.000 3.086 263 H HA 0.026 4.585 4.556 0.006 0.000 0.353 263 H C -0.118 175.193 175.328 -0.028 0.000 1.134 263 H CA -0.202 55.803 56.048 -0.072 0.000 1.248 263 H CB 1.954 31.654 29.762 -0.103 0.000 1.878 263 H HN 0.927 nan 8.280 nan 0.000 0.527 264 E N 2.447 122.365 120.200 -0.469 0.000 2.284 264 E HA -0.131 4.222 4.350 0.006 0.000 0.200 264 E C 1.276 177.902 176.600 0.043 0.000 1.008 264 E CA 1.561 57.835 56.400 -0.210 0.000 0.829 264 E CB -0.143 29.382 29.700 -0.291 0.000 0.744 264 E HN 0.752 nan 8.360 nan 0.000 0.491 265 G N 0.139 109.162 108.800 0.372 0.000 2.880 265 G HA2 0.089 4.053 3.960 0.006 0.000 0.209 265 G HA3 0.089 4.053 3.960 0.006 0.000 0.209 265 G C 0.449 175.470 174.900 0.201 0.000 1.157 265 G CA -0.295 45.005 45.100 0.334 0.000 0.779 265 G HN 0.057 nan 8.290 nan 0.000 0.539 266 L N 1.512 122.841 121.223 0.178 0.000 2.275 266 L HA 0.287 4.631 4.340 0.006 0.000 0.288 266 L C -0.798 176.110 176.870 0.063 0.000 1.046 266 L CA -1.867 53.032 54.840 0.098 0.000 0.805 266 L CB 2.135 44.243 42.059 0.082 0.000 1.193 266 L HN -0.053 nan 8.230 nan 0.000 0.426 267 P HA -0.093 nan 4.420 nan 0.000 0.217 267 P C -0.030 177.286 177.300 0.027 0.000 1.150 267 P CA 1.278 64.399 63.100 0.035 0.000 0.832 267 P CB 0.487 32.206 31.700 0.032 0.000 0.787 268 K N -0.741 119.676 120.400 0.028 0.000 2.435 268 K HA 0.506 4.830 4.320 0.006 0.000 0.251 268 K C -2.820 173.796 176.600 0.026 0.000 0.954 268 K CA -2.453 53.848 56.287 0.023 0.000 0.820 268 K CB 1.908 34.421 32.500 0.022 0.000 1.292 268 K HN -0.214 nan 8.250 nan 0.000 0.436 269 P HA 0.134 nan 4.420 nan 0.000 0.271 269 P C -0.843 176.475 177.300 0.030 0.000 1.216 269 P CA -0.110 63.008 63.100 0.030 0.000 0.771 269 P CB 0.504 32.228 31.700 0.039 0.000 0.864 270 L N 2.260 123.488 121.223 0.009 0.000 2.379 270 L HA 0.574 4.918 4.340 0.006 0.000 0.269 270 L C 0.745 177.573 176.870 -0.070 0.000 1.084 270 L CA -0.322 54.507 54.840 -0.019 0.000 0.802 270 L CB 1.231 43.272 42.059 -0.029 0.000 1.175 270 L HN 0.401 nan 8.230 nan 0.000 0.448 271 T N 0.534 115.022 114.554 -0.110 0.000 2.881 271 T HA 0.717 5.070 4.350 0.006 0.000 0.291 271 T C -0.836 173.750 174.700 -0.190 0.000 0.990 271 T CA -0.702 61.233 62.100 -0.275 0.000 0.976 271 T CB 1.242 69.980 68.868 -0.216 0.000 0.970 271 T HN 0.186 nan 8.240 nan 0.000 0.438 272 L N 2.274 123.356 121.223 -0.235 0.000 2.323 272 L HA 0.776 5.120 4.340 0.006 0.000 0.265 272 L C 0.409 177.265 176.870 -0.024 0.000 1.012 272 L CA -0.890 53.891 54.840 -0.100 0.000 0.820 272 L CB 2.015 44.028 42.059 -0.077 0.000 1.334 272 L HN 0.670 nan 8.230 nan 0.000 0.427 273 R N -0.271 120.281 120.500 0.087 0.000 2.771 273 R HA 0.305 4.649 4.340 0.006 0.000 0.274 273 R C -1.794 174.667 176.300 0.269 0.000 0.987 273 R CA -0.823 55.400 56.100 0.204 0.000 0.908 273 R CB 2.072 32.454 30.300 0.138 0.000 1.213 273 R HN 0.650 nan 8.270 nan 0.000 0.468 274 W N 3.267 124.668 121.300 0.167 0.000 2.419 274 W HA 0.144 4.808 4.660 0.006 0.000 0.312 274 W C -0.768 175.784 176.519 0.054 0.000 1.323 274 W CA -0.132 57.283 57.345 0.116 0.000 1.293 274 W CB 0.530 30.054 29.460 0.107 0.000 1.324 274 W HN 0.409 nan 8.180 nan 0.000 0.512 275 E N 8.052 127.974 120.200 -0.462 0.000 2.207 275 E HA 0.204 4.557 4.350 0.006 0.000 0.250 275 E C -1.611 174.570 176.600 -0.700 0.000 0.890 275 E CA -1.613 54.465 56.400 -0.537 0.000 0.749 275 E CB 0.950 30.519 29.700 -0.217 0.000 1.193 275 E HN 0.358 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.695 63.100 -0.675 0.000 0.800 276 P CB 0.000 31.210 31.700 -0.817 0.000 0.726