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 1z7a_1_G DATA FIRST_RESID 4 DATA SEQUENCE DYPRDLIGYG NNPPHPHWPG DARIALSFVL NYEEGGERCV LHGDKESEAF DATA SEQUENCE LSEXVAAQPL QGVRHXSXES LYEYGSRAGV WRLLKLFKRR NVPLTVFAVA DATA SEQUENCE XAAQRNPEVI RAXVADGHEI CSHGYRWIDY QYXDEAQERE HXLEAIRILT DATA SEQUENCE ELTGQRPVGW YTGRTGPNTR RLVXEEGGFL YDSDTYDDDL PYWDPASTAE DATA SEQUENCE KPHLVIPYTL DTNDXRFTQV QGFNNGEQFF QYLKDAFDVL YEEGATAPKX DATA SEQUENCE LSIGLHCRLI GRPARXAALE RFIQYAQSHD KVWFARREDI ARHWHREHPF DATA SEQUENCE Q 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.372 176.300 0.121 0.000 2.045 4 D CA 0.000 54.051 54.000 0.085 0.000 0.868 4 D CB 0.000 40.838 40.800 0.063 0.000 0.688 5 Y N 2.384 122.690 120.300 0.010 0.000 2.677 5 Y HA 0.404 4.954 4.550 -0.000 0.000 0.335 5 Y C -1.066 174.840 175.900 0.011 0.000 1.162 5 Y CA -0.792 57.314 58.100 0.009 0.000 1.483 5 Y CB 1.448 39.912 38.460 0.008 0.000 1.209 5 Y HN 0.126 nan 8.280 nan 0.000 0.528 6 P HA 0.075 nan 4.420 nan 0.000 0.249 6 P C -0.538 176.579 177.300 -0.305 0.000 1.229 6 P CA 0.465 63.422 63.100 -0.238 0.000 0.788 6 P CB 0.386 31.986 31.700 -0.167 0.000 1.072 7 R N 0.770 120.913 120.500 -0.596 0.000 2.428 7 R HA 0.320 4.660 4.340 -0.000 0.000 0.294 7 R C -0.245 175.978 176.300 -0.128 0.000 1.000 7 R CA -0.573 55.317 56.100 -0.349 0.000 0.960 7 R CB 0.634 30.698 30.300 -0.392 0.000 1.076 7 R HN -0.137 nan 8.270 nan 0.000 0.475 8 D N 3.620 123.985 120.400 -0.059 0.000 2.456 8 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 8 D C 0.539 176.827 176.300 -0.020 0.000 1.126 8 D CA -0.179 53.804 54.000 -0.028 0.000 0.890 8 D CB 0.724 41.476 40.800 -0.081 0.000 1.025 8 D HN 0.455 nan 8.370 nan 0.000 0.511 9 L N 3.282 124.537 121.223 0.053 0.000 2.492 9 L HA 0.097 4.437 4.340 -0.000 0.000 0.223 9 L C 1.859 178.731 176.870 0.004 0.000 1.132 9 L CA 0.397 55.266 54.840 0.048 0.000 0.850 9 L CB 0.065 42.186 42.059 0.103 0.000 0.966 9 L HN 0.475 nan 8.230 nan 0.000 0.454 10 I N -1.378 119.183 120.570 -0.014 0.000 2.729 10 I HA 0.148 4.318 4.170 -0.000 0.000 0.256 10 I C 1.799 177.877 176.117 -0.065 0.000 1.115 10 I CA 0.624 61.912 61.300 -0.021 0.000 1.446 10 I CB -0.446 37.554 38.000 0.000 0.000 1.176 10 I HN 0.318 nan 8.210 nan 0.000 0.446 11 G N 1.130 109.842 108.800 -0.147 0.000 2.583 11 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.292 11 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.292 11 G C 0.343 175.124 174.900 -0.198 0.000 1.203 11 G CA 0.741 45.659 45.100 -0.304 0.000 0.987 11 G HN 0.243 nan 8.290 nan 0.000 0.554 12 Y N 2.811 123.077 120.300 -0.057 0.000 2.546 12 Y HA 0.348 4.898 4.550 -0.000 0.000 0.287 12 Y C 2.453 178.350 175.900 -0.004 0.000 1.158 12 Y CA 1.471 59.566 58.100 -0.008 0.000 1.307 12 Y CB -0.578 37.884 38.460 0.002 0.000 1.036 12 Y HN 1.636 nan 8.280 nan 0.000 0.532 13 G N 1.041 109.913 108.800 0.121 0.000 2.596 13 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.295 13 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.295 13 G C 0.976 175.921 174.900 0.076 0.000 1.240 13 G CA 0.511 45.656 45.100 0.075 0.000 0.985 13 G HN 0.477 nan 8.290 nan 0.000 0.555 14 N N 1.499 120.229 118.700 0.050 0.000 2.449 14 N HA 0.004 4.744 4.740 -0.000 0.000 0.191 14 N C 0.090 175.614 175.510 0.023 0.000 1.161 14 N CA 0.222 53.290 53.050 0.030 0.000 0.863 14 N CB -0.283 38.215 38.487 0.019 0.000 0.980 14 N HN 0.400 nan 8.380 nan 0.000 0.458 15 N N 1.767 120.492 118.700 0.042 0.000 2.735 15 N HA 0.222 4.962 4.740 -0.000 0.000 0.312 15 N C -2.676 172.813 175.510 -0.034 0.000 1.843 15 N CA -0.825 52.234 53.050 0.015 0.000 0.945 15 N CB 1.268 39.776 38.487 0.036 0.000 1.299 15 N HN 0.285 nan 8.380 nan 0.000 0.489 16 P HA 0.187 nan 4.420 nan 0.000 0.269 16 P C -2.456 174.622 177.300 -0.369 0.000 1.209 16 P CA -0.683 62.186 63.100 -0.386 0.000 0.776 16 P CB 0.164 31.709 31.700 -0.259 0.000 0.876 17 P HA 0.049 nan 4.420 nan 0.000 0.275 17 P C -0.143 177.015 177.300 -0.237 0.000 1.228 17 P CA 0.077 63.018 63.100 -0.264 0.000 0.786 17 P CB 0.380 31.934 31.700 -0.243 0.000 0.927 18 H N 4.824 123.726 119.070 -0.280 0.000 2.819 18 H HA 0.090 4.646 4.556 -0.000 0.000 0.303 18 H C -1.501 173.513 175.328 -0.523 0.000 1.058 18 H CA -1.742 54.036 56.048 -0.451 0.000 1.471 18 H CB 0.843 30.252 29.762 -0.589 0.000 1.480 18 H HN 0.249 nan 8.280 nan 0.000 0.517 19 P HA -0.061 nan 4.420 nan 0.000 0.229 19 P C -0.527 176.726 177.300 -0.079 0.000 1.160 19 P CA 0.496 63.294 63.100 -0.503 0.000 0.777 19 P CB 0.149 31.006 31.700 -1.404 0.000 0.814 20 H N -2.326 116.831 119.070 0.145 0.000 2.592 20 H HA -0.151 4.405 4.556 -0.000 0.000 0.323 20 H C -0.400 175.015 175.328 0.145 0.000 1.117 20 H CA -0.183 55.922 56.048 0.095 0.000 1.120 20 H CB -2.535 27.195 29.762 -0.053 0.000 1.561 20 H HN 0.335 nan 8.280 nan 0.000 0.409 21 W N 0.662 122.056 121.300 0.157 0.000 2.187 21 W HA 0.103 4.763 4.660 -0.000 0.000 0.348 21 W C -1.545 174.746 176.519 -0.380 0.000 1.282 21 W CA -2.082 55.128 57.345 -0.226 0.000 1.271 21 W CB 0.047 29.463 29.460 -0.073 0.000 1.170 21 W HN 0.150 nan 8.180 nan 0.000 0.583 22 P HA -0.037 nan 4.420 nan 0.000 0.264 22 P C 0.641 177.772 177.300 -0.283 0.000 1.179 22 P CA 1.675 64.466 63.100 -0.515 0.000 0.763 22 P CB 0.245 31.328 31.700 -1.029 0.000 0.806 23 G N 2.733 111.460 108.800 -0.121 0.000 2.168 23 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 23 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 23 G C 0.433 175.355 174.900 0.037 0.000 0.997 23 G CA 0.459 45.546 45.100 -0.022 0.000 0.708 23 G HN 0.699 nan 8.290 nan 0.000 0.520 24 D N -1.525 118.909 120.400 0.056 0.000 2.686 24 D HA -0.042 4.598 4.640 -0.000 0.000 0.235 24 D C 0.970 177.357 176.300 0.146 0.000 1.160 24 D CA 1.791 55.861 54.000 0.116 0.000 0.645 24 D CB -1.164 39.687 40.800 0.085 0.000 1.039 24 D HN 1.765 nan 8.370 nan 0.000 0.423 25 A N 0.419 123.355 122.820 0.194 0.000 2.498 25 A HA 0.263 4.583 4.320 -0.000 0.000 0.239 25 A C 1.462 179.191 177.584 0.242 0.000 1.068 25 A CA 0.296 52.464 52.037 0.218 0.000 0.766 25 A CB 0.439 19.581 19.000 0.237 0.000 1.003 25 A HN 0.437 nan 8.150 nan 0.000 0.497 26 R N 0.574 121.117 120.500 0.073 0.000 2.275 26 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 26 R C 0.128 176.419 176.300 -0.016 0.000 0.989 26 R CA 0.719 56.759 56.100 -0.100 0.000 1.016 26 R CB 0.038 30.009 30.300 -0.548 0.000 0.918 26 R HN 0.739 nan 8.270 nan 0.000 0.473 27 I N -0.734 119.884 120.570 0.080 0.000 2.787 27 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 27 I C -1.862 174.151 176.117 -0.174 0.000 1.365 27 I CA -0.910 60.390 61.300 -0.000 0.000 1.029 27 I CB 1.971 39.874 38.000 -0.162 0.000 1.313 27 I HN -0.115 nan 8.210 nan 0.000 0.431 28 A N 7.886 130.456 122.820 -0.418 0.000 2.288 28 A HA 0.777 5.097 4.320 -0.000 0.000 0.320 28 A C -1.332 175.964 177.584 -0.480 0.000 1.217 28 A CA -0.515 51.112 52.037 -0.682 0.000 0.840 28 A CB 0.881 19.020 19.000 -1.435 0.000 1.179 28 A HN 0.635 nan 8.150 nan 0.000 0.504 29 L N 2.036 122.973 121.223 -0.476 0.000 2.307 29 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 29 L C 0.471 177.125 176.870 -0.360 0.000 1.023 29 L CA -0.427 54.181 54.840 -0.385 0.000 0.810 29 L CB 1.980 43.836 42.059 -0.339 0.000 1.231 29 L HN 0.656 nan 8.230 nan 0.000 0.423 30 S N 3.591 119.076 115.700 -0.358 0.000 2.577 30 S HA 0.514 4.984 4.470 -0.000 0.000 0.294 30 S C -0.638 173.806 174.600 -0.260 0.000 1.161 30 S CA -0.576 57.461 58.200 -0.271 0.000 1.143 30 S CB -0.018 63.018 63.200 -0.273 0.000 0.991 30 S HN 0.301 nan 8.310 nan 0.000 0.475 31 F N 3.407 123.321 119.950 -0.059 0.000 2.427 31 F HA 0.457 4.984 4.527 -0.000 0.000 0.352 31 F C 0.347 175.984 175.800 -0.273 0.000 1.100 31 F CA -0.359 57.602 58.000 -0.065 0.000 1.191 31 F CB 1.223 40.267 39.000 0.073 0.000 1.128 31 F HN 0.184 nan 8.300 nan 0.000 0.533 32 V N 5.257 125.078 119.914 -0.156 0.000 2.483 32 V HA 0.341 4.461 4.120 -0.000 0.000 0.297 32 V C -0.945 174.903 176.094 -0.410 0.000 1.027 32 V CA -0.775 61.256 62.300 -0.449 0.000 0.855 32 V CB 1.832 33.234 31.823 -0.702 0.000 0.995 32 V HN 0.484 nan 8.190 nan 0.000 0.424 33 L N 5.874 126.820 121.223 -0.461 0.000 2.280 33 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 33 L C 0.114 176.807 176.870 -0.294 0.000 1.023 33 L CA 0.113 54.740 54.840 -0.355 0.000 0.819 33 L CB 1.073 42.908 42.059 -0.373 0.000 1.212 33 L HN 0.579 nan 8.230 nan 0.000 0.420 34 N N 4.137 122.663 118.700 -0.290 0.000 2.520 34 N HA 0.096 4.836 4.740 -0.000 0.000 0.273 34 N C -1.471 174.030 175.510 -0.014 0.000 1.155 34 N CA -0.040 52.934 53.050 -0.126 0.000 0.967 34 N CB 1.072 39.410 38.487 -0.248 0.000 1.092 34 N HN 0.551 nan 8.380 nan 0.000 0.457 35 Y N 1.259 121.539 120.300 -0.034 0.000 2.426 35 Y HA 0.212 4.762 4.550 -0.000 0.000 0.325 35 Y C 0.245 176.106 175.900 -0.065 0.000 0.989 35 Y CA -0.309 57.745 58.100 -0.078 0.000 1.284 35 Y CB 0.688 39.093 38.460 -0.093 0.000 1.104 35 Y HN 0.581 nan 8.280 nan 0.000 0.481 36 E N 1.919 121.780 120.200 -0.564 0.000 2.474 36 E HA 0.071 4.421 4.350 -0.000 0.000 0.215 36 E C -0.473 175.875 176.600 -0.419 0.000 0.867 36 E CA -0.035 56.064 56.400 -0.502 0.000 1.135 36 E CB 0.624 29.818 29.700 -0.843 0.000 1.147 36 E HN 0.546 nan 8.360 nan 0.000 0.534 37 E N 0.538 120.407 120.200 -0.551 0.000 2.415 37 E HA 0.264 4.614 4.350 -0.000 0.000 0.260 37 E C 0.759 177.245 176.600 -0.190 0.000 1.016 37 E CA 1.031 57.297 56.400 -0.224 0.000 0.924 37 E CB 0.647 30.184 29.700 -0.271 0.000 0.961 37 E HN 0.335 nan 8.360 nan 0.000 0.459 38 G N 2.198 110.997 108.800 -0.002 0.000 2.179 38 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 38 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 38 G C 0.803 175.566 174.900 -0.228 0.000 0.990 38 G CA -0.083 45.002 45.100 -0.025 0.000 0.646 38 G HN 0.762 nan 8.290 nan 0.000 0.517 39 G N 0.117 108.841 108.800 -0.127 0.000 3.274 39 G HA2 0.464 4.424 3.960 -0.000 0.000 0.250 39 G HA3 0.464 4.424 3.960 -0.000 0.000 0.250 39 G C 0.594 175.549 174.900 0.092 0.000 1.024 39 G CA 0.995 46.004 45.100 -0.153 0.000 0.840 39 G HN 0.768 nan 8.290 nan 0.000 0.522 40 E N 0.901 121.227 120.200 0.210 0.000 2.620 40 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 40 E C -0.518 176.187 176.600 0.175 0.000 1.346 40 E CA -0.566 56.002 56.400 0.280 0.000 1.013 40 E CB 0.731 30.453 29.700 0.036 0.000 1.131 40 E HN -0.000 nan 8.360 nan 0.000 0.608 41 R N -0.750 119.764 120.500 0.023 0.000 2.449 41 R HA 0.254 4.594 4.340 -0.000 0.000 0.296 41 R C -0.492 175.696 176.300 -0.186 0.000 1.047 41 R CA 0.066 56.122 56.100 -0.074 0.000 1.018 41 R CB 0.091 30.312 30.300 -0.132 0.000 0.962 41 R HN 0.511 nan 8.270 nan 0.000 0.428 42 C N 2.896 122.055 119.300 -0.235 0.000 3.199 42 C HA 0.082 4.542 4.460 -0.000 0.000 0.392 42 C C 1.577 176.418 174.990 -0.248 0.000 1.050 42 C CA -0.741 58.050 59.018 -0.378 0.000 1.222 42 C CB 0.909 28.119 27.740 -0.883 0.000 1.595 42 C HN 0.826 nan 8.230 nan 0.000 0.560 43 V N 3.660 123.474 119.914 -0.167 0.000 2.469 43 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 43 V C 1.794 177.846 176.094 -0.071 0.000 1.064 43 V CA 2.214 64.460 62.300 -0.092 0.000 1.066 43 V CB -0.980 30.804 31.823 -0.065 0.000 0.667 43 V HN 0.859 nan 8.190 nan 0.000 0.461 44 L N -0.015 121.135 121.223 -0.121 0.000 2.265 44 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 44 L C 2.456 179.394 176.870 0.113 0.000 1.117 44 L CA 1.816 56.639 54.840 -0.029 0.000 0.782 44 L CB -0.905 41.129 42.059 -0.041 0.000 0.914 44 L HN 0.481 nan 8.230 nan 0.000 0.441 45 H N -0.965 118.089 119.070 -0.026 0.000 2.539 45 H HA 0.171 4.727 4.556 -0.000 0.000 0.269 45 H C 1.533 176.847 175.328 -0.023 0.000 0.980 45 H CA 0.191 56.218 56.048 -0.034 0.000 1.152 45 H CB 0.520 30.246 29.762 -0.060 0.000 1.407 45 H HN 0.422 nan 8.280 nan 0.000 0.564 46 G N 1.202 110.055 108.800 0.088 0.000 2.157 46 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.239 46 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.239 46 G C -0.285 174.633 174.900 0.030 0.000 0.982 46 G CA -0.001 45.132 45.100 0.055 0.000 0.650 46 G HN 0.334 nan 8.290 nan 0.000 0.527 47 D N -0.014 120.392 120.400 0.009 0.000 2.354 47 D HA 0.371 5.011 4.640 -0.000 0.000 0.247 47 D C 1.516 177.794 176.300 -0.037 0.000 1.138 47 D CA 0.227 54.214 54.000 -0.021 0.000 0.958 47 D CB 0.755 41.529 40.800 -0.044 0.000 1.144 47 D HN 0.502 nan 8.370 nan 0.000 0.458 48 K N -0.744 119.629 120.400 -0.044 0.000 2.444 48 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 48 K C 0.380 176.945 176.600 -0.058 0.000 1.024 48 K CA 0.262 56.522 56.287 -0.045 0.000 1.077 48 K CB 0.308 32.783 32.500 -0.042 0.000 0.833 48 K HN 0.538 nan 8.250 nan 0.000 0.517 49 E N 0.383 120.539 120.200 -0.074 0.000 2.430 49 E HA 0.190 4.540 4.350 -0.000 0.000 0.279 49 E C -1.219 175.320 176.600 -0.101 0.000 1.003 49 E CA -1.101 55.248 56.400 -0.084 0.000 0.801 49 E CB 1.167 30.811 29.700 -0.092 0.000 1.313 49 E HN 0.090 nan 8.360 nan 0.000 0.459 50 S N 0.488 116.134 115.700 -0.090 0.000 2.614 50 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 50 S C 0.270 174.797 174.600 -0.122 0.000 1.303 50 S CA -0.658 57.489 58.200 -0.090 0.000 1.000 50 S CB 1.120 64.319 63.200 -0.002 0.000 0.935 50 S HN 0.608 nan 8.310 nan 0.000 0.551 51 E N -0.097 120.012 120.200 -0.152 0.000 2.390 51 E HA 0.523 4.873 4.350 -0.000 0.000 0.261 51 E C 0.285 176.812 176.600 -0.121 0.000 1.076 51 E CA 0.284 56.576 56.400 -0.182 0.000 0.905 51 E CB 0.996 30.524 29.700 -0.286 0.000 0.984 51 E HN 0.773 nan 8.360 nan 0.000 0.427 52 A N 4.042 126.746 122.820 -0.194 0.000 2.474 52 A HA 0.273 4.593 4.320 -0.000 0.000 0.221 52 A C -0.123 177.513 177.584 0.087 0.000 1.298 52 A CA -0.382 51.586 52.037 -0.114 0.000 1.008 52 A CB 0.087 18.940 19.000 -0.245 0.000 1.217 52 A HN 0.502 nan 8.150 nan 0.000 0.553 53 F N 0.438 120.507 119.950 0.198 0.000 2.399 53 F HA 0.482 5.009 4.527 -0.000 0.000 0.328 53 F C 0.577 176.594 175.800 0.362 0.000 1.084 53 F CA -1.044 57.105 58.000 0.249 0.000 1.053 53 F CB 0.835 39.977 39.000 0.236 0.000 1.209 53 F HN -0.057 nan 8.300 nan 0.000 0.502 54 L N 2.552 124.038 121.223 0.439 0.000 3.826 54 L HA -0.255 4.085 4.340 -0.000 0.000 0.566 54 L C -0.255 176.667 176.870 0.088 0.000 1.217 54 L CA 0.236 55.196 54.840 0.200 0.000 0.823 54 L CB -2.043 40.102 42.059 0.142 0.000 1.381 54 L HN 0.754 nan 8.230 nan 0.000 0.825 55 S N -2.181 113.573 115.700 0.091 0.000 2.688 55 S HA 0.735 5.205 4.470 -0.000 0.000 0.275 55 S C -0.246 174.358 174.600 0.007 0.000 1.175 55 S CA -1.238 56.969 58.200 0.011 0.000 0.818 55 S CB 2.515 65.775 63.200 0.100 0.000 1.157 55 S HN 0.231 nan 8.310 nan 0.000 0.482 59 A N 0.884 123.742 122.820 0.064 0.000 2.465 59 A HA 0.887 5.206 4.320 -0.000 0.000 0.255 59 A C 1.099 178.726 177.584 0.073 0.000 1.274 59 A CA 0.508 52.582 52.037 0.062 0.000 0.920 59 A CB -0.294 18.732 19.000 0.043 0.000 1.033 59 A HN 1.665 nan 8.150 nan 0.000 0.516 60 A N 0.300 123.177 122.820 0.094 0.000 2.531 60 A HA 0.472 4.792 4.320 -0.000 0.000 0.236 60 A C 0.198 177.825 177.584 0.071 0.000 1.062 60 A CA 0.318 52.419 52.037 0.107 0.000 0.760 60 A CB 0.165 19.244 19.000 0.132 0.000 0.995 60 A HN 0.425 nan 8.150 nan 0.000 0.501 61 Q N 0.789 120.615 119.800 0.044 0.000 2.348 61 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 61 Q C -2.614 173.366 176.000 -0.033 0.000 1.067 61 Q CA -1.991 53.807 55.803 -0.008 0.000 0.839 61 Q CB 1.281 30.010 28.738 -0.015 0.000 1.354 61 Q HN 0.519 nan 8.270 nan 0.000 0.447 62 P HA 0.222 nan 4.420 nan 0.000 0.271 62 P C -0.667 176.586 177.300 -0.079 0.000 1.216 62 P CA -0.047 62.994 63.100 -0.098 0.000 0.776 62 P CB 0.511 32.121 31.700 -0.151 0.000 0.881 63 L N 2.728 123.906 121.223 -0.075 0.000 2.296 63 L HA 0.344 4.684 4.340 -0.000 0.000 0.286 63 L C 0.692 177.517 176.870 -0.075 0.000 1.023 63 L CA -0.682 54.105 54.840 -0.088 0.000 0.812 63 L CB 1.105 43.089 42.059 -0.125 0.000 1.223 63 L HN 0.268 nan 8.230 nan 0.000 0.421 64 Q N 1.880 121.639 119.800 -0.068 0.000 2.296 64 Q HA 0.277 4.617 4.340 -0.000 0.000 0.262 64 Q C 1.052 177.020 176.000 -0.053 0.000 0.981 64 Q CA 0.467 56.235 55.803 -0.059 0.000 0.905 64 Q CB 1.183 29.889 28.738 -0.052 0.000 1.186 64 Q HN 0.940 nan 8.270 nan 0.000 0.399 65 G N 1.262 110.032 108.800 -0.050 0.000 2.166 65 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 65 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 65 G C 0.084 174.959 174.900 -0.041 0.000 0.986 65 G CA 0.476 45.550 45.100 -0.042 0.000 0.683 65 G HN 0.726 nan 8.290 nan 0.000 0.527 66 V N -4.369 115.517 119.914 -0.047 0.000 3.130 66 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 66 V C 0.108 176.178 176.094 -0.040 0.000 1.158 66 V CA -1.942 60.332 62.300 -0.043 0.000 1.029 66 V CB 1.588 33.383 31.823 -0.047 0.000 1.057 66 V HN 0.306 nan 8.190 nan 0.000 0.436 67 R N 0.890 121.374 120.500 -0.026 0.000 2.410 67 R HA 0.516 4.856 4.340 -0.000 0.000 0.288 67 R C -0.329 176.000 176.300 0.048 0.000 1.051 67 R CA -0.414 55.681 56.100 -0.010 0.000 1.021 67 R CB 0.968 31.259 30.300 -0.015 0.000 1.032 67 R HN 0.968 nan 8.270 nan 0.000 0.481 73 S N 1.070 116.800 115.700 0.051 0.000 2.368 73 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 73 S C 1.980 176.642 174.600 0.103 0.000 1.030 73 S CA 1.054 59.297 58.200 0.070 0.000 0.999 73 S CB -0.079 63.146 63.200 0.042 0.000 0.844 73 S HN 0.168 nan 8.310 nan 0.000 0.459 74 L N -0.369 120.906 121.223 0.086 0.000 2.083 74 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 74 L C 2.244 179.159 176.870 0.074 0.000 1.083 74 L CA 1.409 56.288 54.840 0.064 0.000 0.752 74 L CB -0.599 41.474 42.059 0.023 0.000 0.899 74 L HN 0.353 nan 8.230 nan 0.000 0.433 75 Y N 0.421 120.726 120.300 0.007 0.000 2.200 75 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 75 Y C 2.573 178.483 175.900 0.017 0.000 1.137 75 Y CA 1.350 59.447 58.100 -0.005 0.000 1.163 75 Y CB -0.276 38.170 38.460 -0.023 0.000 0.988 75 Y HN 0.191 nan 8.280 nan 0.000 0.518 76 E N -1.261 119.047 120.200 0.180 0.000 2.160 76 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 76 E C 1.755 178.419 176.600 0.107 0.000 0.991 76 E CA 1.336 57.811 56.400 0.125 0.000 0.810 76 E CB -0.420 29.348 29.700 0.113 0.000 0.742 76 E HN 0.548 nan 8.360 nan 0.000 0.466 77 Y N 1.011 121.319 120.300 0.013 0.000 2.151 77 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 77 Y C 2.323 178.219 175.900 -0.007 0.000 1.166 77 Y CA 1.890 59.990 58.100 0.000 0.000 1.163 77 Y CB -0.624 37.818 38.460 -0.031 0.000 0.974 77 Y HN 0.018 nan 8.280 nan 0.000 0.511 78 G N -1.130 107.697 108.800 0.046 0.000 2.418 78 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 78 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 78 G C 1.790 176.657 174.900 -0.055 0.000 1.158 78 G CA 1.378 46.453 45.100 -0.043 0.000 0.771 78 G HN 0.530 nan 8.290 nan 0.000 0.545 79 S N 0.025 115.720 115.700 -0.008 0.000 2.425 79 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 79 S C 2.214 176.868 174.600 0.090 0.000 1.024 79 S CA 0.613 58.870 58.200 0.095 0.000 0.951 79 S CB -0.082 63.192 63.200 0.123 0.000 0.796 79 S HN 0.417 nan 8.310 nan 0.000 0.498 80 R N 0.954 121.480 120.500 0.042 0.000 2.080 80 R HA 0.349 4.689 4.340 -0.000 0.000 0.222 80 R C 2.254 178.617 176.300 0.105 0.000 1.107 80 R CA 1.198 57.349 56.100 0.085 0.000 0.980 80 R CB -0.209 30.103 30.300 0.021 0.000 0.879 80 R HN 0.537 nan 8.270 nan 0.000 0.439 81 A N -0.670 122.057 122.820 -0.155 0.000 1.917 81 A HA 0.256 4.576 4.320 -0.000 0.000 0.200 81 A C 2.074 179.519 177.584 -0.230 0.000 1.671 81 A CA 0.456 52.354 52.037 -0.232 0.000 1.034 81 A CB -0.600 18.056 19.000 -0.573 0.000 1.057 81 A HN 0.309 nan 8.150 nan 0.000 0.507 82 G N -0.116 108.430 108.800 -0.422 0.000 2.418 82 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 82 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 82 G C 1.584 176.444 174.900 -0.066 0.000 1.158 82 G CA 1.470 46.485 45.100 -0.141 0.000 0.771 82 G HN 0.610 nan 8.290 nan 0.000 0.545 83 V N -0.161 119.672 119.914 -0.136 0.000 2.343 83 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 83 V C 2.403 178.337 176.094 -0.268 0.000 1.051 83 V CA 2.114 64.271 62.300 -0.238 0.000 1.036 83 V CB -0.384 31.221 31.823 -0.363 0.000 0.654 83 V HN 0.626 nan 8.190 nan 0.000 0.451 84 W N 0.068 121.348 121.300 -0.033 0.000 2.388 84 W HA -0.070 4.590 4.660 -0.000 0.000 0.294 84 W C 2.710 179.223 176.519 -0.010 0.000 1.212 84 W CA 1.389 58.718 57.345 -0.026 0.000 1.271 84 W CB -0.365 29.070 29.460 -0.043 0.000 1.126 84 W HN 0.111 nan 8.180 nan 0.000 0.535 85 R N 0.802 121.412 120.500 0.182 0.000 2.083 85 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 85 R C 1.926 178.288 176.300 0.103 0.000 1.137 85 R CA 1.782 57.950 56.100 0.114 0.000 0.951 85 R CB -0.642 29.705 30.300 0.078 0.000 0.851 85 R HN 0.239 nan 8.270 nan 0.000 0.434 86 L N 0.345 121.625 121.223 0.096 0.000 2.072 86 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 86 L C 2.421 179.420 176.870 0.215 0.000 1.079 86 L CA 0.888 55.821 54.840 0.155 0.000 0.752 86 L CB -0.384 41.748 42.059 0.121 0.000 0.906 86 L HN 0.249 nan 8.230 nan 0.000 0.436 87 L N -0.171 121.119 121.223 0.112 0.000 2.042 87 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 87 L C 2.643 179.632 176.870 0.197 0.000 1.076 87 L CA 1.466 56.394 54.840 0.148 0.000 0.749 87 L CB -0.568 41.539 42.059 0.081 0.000 0.893 87 L HN 0.239 nan 8.230 nan 0.000 0.432 88 K N -0.203 120.298 120.400 0.167 0.000 2.097 88 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 88 K C 2.038 178.669 176.600 0.053 0.000 1.049 88 K CA 1.172 57.526 56.287 0.112 0.000 0.933 88 K CB -0.299 32.257 32.500 0.093 0.000 0.717 88 K HN 0.098 nan 8.250 nan 0.000 0.442 89 L N 0.529 121.770 121.223 0.031 0.000 1.994 89 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 89 L C 1.897 178.630 176.870 -0.229 0.000 1.071 89 L CA 1.756 56.522 54.840 -0.124 0.000 0.745 89 L CB -0.559 41.386 42.059 -0.190 0.000 0.892 89 L HN 0.016 nan 8.230 nan 0.000 0.431 90 F N -0.115 119.793 119.950 -0.069 0.000 2.234 90 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 90 F C 2.452 178.236 175.800 -0.026 0.000 1.087 90 F CA 1.480 59.429 58.000 -0.084 0.000 1.340 90 F CB -0.527 38.417 39.000 -0.093 0.000 1.031 90 F HN 0.123 nan 8.300 nan 0.000 0.500 91 K N 1.203 121.696 120.400 0.155 0.000 2.002 91 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 91 K C 2.218 178.814 176.600 -0.008 0.000 1.048 91 K CA 1.591 57.923 56.287 0.074 0.000 0.930 91 K CB -0.426 32.121 32.500 0.077 0.000 0.714 91 K HN 0.094 nan 8.250 nan 0.000 0.438 92 R N -0.196 120.282 120.500 -0.037 0.000 2.103 92 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 92 R C 1.518 177.747 176.300 -0.119 0.000 1.142 92 R CA 1.565 57.620 56.100 -0.074 0.000 0.960 92 R CB -0.046 30.205 30.300 -0.082 0.000 0.858 92 R HN 0.062 nan 8.270 nan 0.000 0.439 93 R N 0.393 120.785 120.500 -0.181 0.000 2.297 93 R HA 0.015 4.355 4.340 -0.000 0.000 0.197 93 R C 0.339 176.496 176.300 -0.238 0.000 0.943 93 R CA 0.369 56.318 56.100 -0.252 0.000 1.038 93 R CB -1.028 29.033 30.300 -0.399 0.000 0.957 93 R HN 0.339 nan 8.270 nan 0.000 0.484 94 N N 0.338 118.953 118.700 -0.141 0.000 2.714 94 N HA -0.167 4.573 4.740 -0.000 0.000 0.253 94 N C -1.610 173.821 175.510 -0.132 0.000 1.024 94 N CA 0.373 53.364 53.050 -0.099 0.000 0.726 94 N CB -0.954 37.476 38.487 -0.094 0.000 0.908 94 N HN -0.050 nan 8.380 nan 0.000 0.542 95 V N 1.712 121.583 119.914 -0.072 0.000 2.409 95 V HA 0.559 4.679 4.120 -0.000 0.000 0.291 95 V C -1.904 174.323 176.094 0.221 0.000 1.020 95 V CA -1.351 60.932 62.300 -0.028 0.000 0.848 95 V CB 1.924 33.636 31.823 -0.184 0.000 0.990 95 V HN 0.185 nan 8.190 nan 0.000 0.430 96 P HA 0.393 nan 4.420 nan 0.000 0.275 96 P C -0.931 176.440 177.300 0.119 0.000 1.228 96 P CA -0.209 63.028 63.100 0.228 0.000 0.786 96 P CB 1.000 32.780 31.700 0.133 0.000 0.927 97 L N 1.268 122.513 121.223 0.037 0.000 2.333 97 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 97 L C 0.472 177.244 176.870 -0.162 0.000 1.010 97 L CA -0.538 54.100 54.840 -0.335 0.000 0.818 97 L CB 1.889 43.397 42.059 -0.918 0.000 1.306 97 L HN 0.227 nan 8.230 nan 0.000 0.430 98 T N 1.570 115.999 114.554 -0.209 0.000 2.767 98 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 98 T C -0.283 174.261 174.700 -0.260 0.000 0.973 98 T CA -0.358 61.652 62.100 -0.151 0.000 0.996 98 T CB 1.386 70.186 68.868 -0.112 0.000 0.927 98 T HN 0.154 nan 8.240 nan 0.000 0.456 99 V N 4.992 124.832 119.914 -0.122 0.000 2.383 99 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 99 V C -0.415 175.738 176.094 0.098 0.000 1.036 99 V CA -0.803 61.429 62.300 -0.114 0.000 0.889 99 V CB 0.483 32.258 31.823 -0.081 0.000 0.985 99 V HN 0.717 nan 8.190 nan 0.000 0.459 100 F N 4.139 123.994 119.950 -0.158 0.000 2.462 100 F HA 0.520 5.047 4.527 -0.000 0.000 0.354 100 F C 0.802 176.632 175.800 0.049 0.000 1.192 100 F CA -1.266 56.634 58.000 -0.167 0.000 1.173 100 F CB 0.359 39.083 39.000 -0.461 0.000 1.402 100 F HN 0.522 nan 8.300 nan 0.000 0.595 101 A N 4.083 127.044 122.820 0.235 0.000 2.252 101 A HA 0.577 4.897 4.320 -0.000 0.000 0.309 101 A C -0.295 177.390 177.584 0.169 0.000 1.285 101 A CA -0.565 51.598 52.037 0.211 0.000 0.900 101 A CB 0.289 19.368 19.000 0.131 0.000 1.157 101 A HN 0.357 nan 8.150 nan 0.000 0.536 102 V N 3.236 123.236 119.914 0.144 0.000 2.521 102 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 102 V C 1.267 177.401 176.094 0.067 0.000 1.034 102 V CA 0.286 62.608 62.300 0.035 0.000 1.045 102 V CB 0.242 32.030 31.823 -0.058 0.000 0.974 102 V HN 1.104 nan 8.190 nan 0.000 0.480 106 A N 0.337 123.284 122.820 0.213 0.000 1.883 106 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 106 A C 1.953 179.594 177.584 0.094 0.000 1.186 106 A CA 2.124 54.249 52.037 0.147 0.000 0.624 106 A CB -0.791 18.269 19.000 0.101 0.000 0.822 106 A HN 0.633 nan 8.150 nan 0.000 0.444 107 Q N -0.894 118.957 119.800 0.085 0.000 2.135 107 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 107 Q C 2.164 178.201 176.000 0.062 0.000 0.981 107 Q CA 1.570 57.414 55.803 0.069 0.000 0.856 107 Q CB -0.173 28.608 28.738 0.072 0.000 0.902 107 Q HN 0.624 nan 8.270 nan 0.000 0.425 108 R N -0.044 120.495 120.500 0.066 0.000 2.275 108 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 108 R C 0.510 176.867 176.300 0.095 0.000 0.989 108 R CA 0.349 56.488 56.100 0.066 0.000 1.016 108 R CB 0.219 30.544 30.300 0.042 0.000 0.918 108 R HN 0.028 nan 8.270 nan 0.000 0.473 109 N N 0.047 118.813 118.700 0.110 0.000 2.687 109 N HA 0.113 4.853 4.740 -0.000 0.000 0.275 109 N C -2.207 173.322 175.510 0.031 0.000 1.789 109 N CA -1.718 51.389 53.050 0.096 0.000 0.806 109 N CB 1.008 39.589 38.487 0.156 0.000 1.256 109 N HN -0.144 nan 8.380 nan 0.000 0.500 110 P HA -0.137 nan 4.420 nan 0.000 0.220 110 P C 1.046 178.358 177.300 0.019 0.000 1.148 110 P CA 0.969 64.081 63.100 0.021 0.000 0.803 110 P CB 0.654 32.375 31.700 0.035 0.000 0.782 111 E N 0.596 120.831 120.200 0.059 0.000 2.077 111 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 111 E C 1.959 178.630 176.600 0.118 0.000 0.989 111 E CA 1.045 57.511 56.400 0.111 0.000 0.800 111 E CB -1.343 28.458 29.700 0.169 0.000 0.746 111 E HN -0.056 nan 8.360 nan 0.000 0.452 112 V N 0.866 120.779 119.914 -0.003 0.000 2.343 112 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 112 V C 2.304 178.222 176.094 -0.294 0.000 1.051 112 V CA 1.590 63.697 62.300 -0.321 0.000 1.036 112 V CB -0.437 31.004 31.823 -0.636 0.000 0.654 112 V HN 0.342 nan 8.190 nan 0.000 0.451 113 I N -0.127 120.307 120.570 -0.226 0.000 2.179 113 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 113 I C 2.623 178.700 176.117 -0.067 0.000 1.088 113 I CA 1.648 62.853 61.300 -0.158 0.000 1.357 113 I CB -1.355 36.586 38.000 -0.100 0.000 1.051 113 I HN 0.332 nan 8.210 nan 0.000 0.409 114 R N 0.802 121.290 120.500 -0.021 0.000 2.091 114 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 114 R C 1.376 177.691 176.300 0.026 0.000 1.136 114 R CA 1.210 57.318 56.100 0.014 0.000 0.959 114 R CB -0.435 29.886 30.300 0.036 0.000 0.856 114 R HN 0.372 nan 8.270 nan 0.000 0.437 118 A N -0.074 122.734 122.820 -0.021 0.000 2.019 118 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 118 A C 1.433 178.975 177.584 -0.069 0.000 1.164 118 A CA 2.269 54.291 52.037 -0.025 0.000 0.644 118 A CB -0.375 18.627 19.000 0.003 0.000 0.805 118 A HN 0.577 nan 8.150 nan 0.000 0.449 119 D N -1.389 118.933 120.400 -0.129 0.000 2.340 119 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 119 D C 1.360 177.384 176.300 -0.461 0.000 1.039 119 D CA 1.077 54.914 54.000 -0.272 0.000 0.866 119 D CB 0.082 40.712 40.800 -0.284 0.000 0.913 119 D HN 0.558 nan 8.370 nan 0.000 0.523 120 G N 0.524 109.148 108.800 -0.294 0.000 2.141 120 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 120 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 120 G C 0.063 174.861 174.900 -0.171 0.000 0.982 120 G CA -0.122 44.861 45.100 -0.195 0.000 0.662 120 G HN 0.480 nan 8.290 nan 0.000 0.527 121 H N 0.410 119.470 119.070 -0.017 0.000 2.615 121 H HA 0.474 5.030 4.556 -0.000 0.000 0.363 121 H C 0.599 175.919 175.328 -0.013 0.000 1.148 121 H CA 0.137 56.163 56.048 -0.037 0.000 1.401 121 H CB 0.928 30.640 29.762 -0.084 0.000 1.461 121 H HN 0.388 nan 8.280 nan 0.000 0.588 122 E N 2.554 122.834 120.200 0.134 0.000 2.338 122 E HA 0.066 4.416 4.350 -0.000 0.000 0.272 122 E C -0.658 176.002 176.600 0.099 0.000 1.029 122 E CA -0.680 55.786 56.400 0.110 0.000 0.872 122 E CB 0.515 30.288 29.700 0.123 0.000 1.015 122 E HN 0.362 nan 8.360 nan 0.000 0.417 123 I N 5.442 126.071 120.570 0.098 0.000 2.306 123 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 123 I C 0.153 176.341 176.117 0.118 0.000 1.036 123 I CA -0.637 60.716 61.300 0.089 0.000 1.221 123 I CB -0.003 38.036 38.000 0.064 0.000 1.385 123 I HN 0.536 nan 8.210 nan 0.000 0.472 124 C N 5.270 124.654 119.300 0.139 0.000 2.358 124 C HA 0.524 4.984 4.460 -0.000 0.000 0.342 124 C C 1.028 176.010 174.990 -0.013 0.000 1.234 124 C CA -0.270 58.814 59.018 0.110 0.000 1.969 124 C CB 1.125 29.011 27.740 0.243 0.000 2.346 124 C HN 0.863 nan 8.230 nan 0.000 0.525 125 S N 2.528 118.149 115.700 -0.132 0.000 2.510 125 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 125 S C 0.472 174.683 174.600 -0.649 0.000 1.284 125 S CA 0.197 58.201 58.200 -0.326 0.000 1.059 125 S CB 0.046 63.032 63.200 -0.358 0.000 0.901 125 S HN 0.948 nan 8.310 nan 0.000 0.491 126 H N 3.539 122.287 119.070 -0.536 0.000 2.486 126 H HA 0.397 4.953 4.556 -0.000 0.000 0.284 126 H C 0.827 175.871 175.328 -0.473 0.000 1.103 126 H CA 0.560 56.315 56.048 -0.490 0.000 1.089 126 H CB -0.389 29.323 29.762 -0.082 0.000 1.603 126 H HN 1.036 nan 8.280 nan 0.000 0.557 127 G N 0.265 108.669 108.800 -0.661 0.000 2.707 127 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.686 127 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.686 127 G C 0.117 175.064 174.900 0.079 0.000 1.315 127 G CA -0.052 44.884 45.100 -0.274 0.000 0.832 127 G HN 0.296 nan 8.290 nan 0.000 0.573 128 Y N 1.252 121.640 120.300 0.147 0.000 2.220 128 Y HA 0.274 4.824 4.550 -0.000 0.000 0.291 128 Y C 1.609 177.563 175.900 0.090 0.000 1.129 128 Y CA 1.981 60.137 58.100 0.093 0.000 1.161 128 Y CB 0.188 38.659 38.460 0.018 0.000 0.997 128 Y HN 0.547 nan 8.280 nan 0.000 0.522 129 R N -1.105 119.431 120.500 0.060 0.000 2.740 129 R HA 0.100 4.440 4.340 -0.000 0.000 0.282 129 R C -1.759 174.639 176.300 0.163 0.000 0.969 129 R CA -0.862 55.210 56.100 -0.048 0.000 0.918 129 R CB 0.320 30.604 30.300 -0.026 0.000 1.175 129 R HN 0.302 nan 8.270 nan 0.000 0.464 130 W N 5.589 126.839 121.300 -0.083 0.000 2.120 130 W HA 0.400 5.060 4.660 -0.000 0.000 0.371 130 W C -0.301 176.220 176.519 0.004 0.000 0.865 130 W CA -0.476 56.836 57.345 -0.056 0.000 1.529 130 W CB -0.208 29.206 29.460 -0.076 0.000 1.623 130 W HN 0.525 nan 8.180 nan 0.000 0.325 131 I N 0.220 120.663 120.570 -0.213 0.000 3.279 131 I HA 0.510 4.680 4.170 -0.000 0.000 0.315 131 I C -0.749 175.177 176.117 -0.318 0.000 1.187 131 I CA -1.266 59.846 61.300 -0.314 0.000 0.953 131 I CB 1.927 39.755 38.000 -0.286 0.000 1.279 131 I HN -0.141 nan 8.210 nan 0.000 0.465 132 D N 1.159 121.394 120.400 -0.276 0.000 2.317 132 D HA 0.230 4.870 4.640 -0.000 0.000 0.252 132 D C -0.367 175.790 176.300 -0.239 0.000 1.174 132 D CA 0.301 54.201 54.000 -0.167 0.000 0.866 132 D CB 0.512 41.259 40.800 -0.088 0.000 1.127 132 D HN 0.510 nan 8.370 nan 0.000 0.467 133 Y N 1.974 122.223 120.300 -0.085 0.000 2.457 133 Y HA 0.021 4.571 4.550 -0.000 0.000 0.263 133 Y C 2.027 177.854 175.900 -0.121 0.000 1.164 133 Y CA -0.149 57.906 58.100 -0.074 0.000 1.274 133 Y CB 0.206 38.641 38.460 -0.043 0.000 1.097 133 Y HN 0.437 nan 8.280 nan 0.000 0.523 134 Q N 0.287 120.018 119.800 -0.115 0.000 2.096 134 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 134 Q C -0.296 175.466 176.000 -0.396 0.000 0.993 134 Q CA 1.833 57.425 55.803 -0.352 0.000 0.862 134 Q CB -0.258 28.078 28.738 -0.670 0.000 0.915 134 Q HN 0.421 nan 8.270 nan 0.000 0.416 138 E N 0.925 121.126 120.200 0.003 0.000 2.058 138 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 138 E C 1.970 178.564 176.600 -0.010 0.000 0.997 138 E CA 1.750 58.144 56.400 -0.011 0.000 0.801 138 E CB -0.158 29.531 29.700 -0.018 0.000 0.746 138 E HN 0.518 nan 8.360 nan 0.000 0.450 139 A N 0.876 123.694 122.820 -0.002 0.000 1.908 139 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 139 A C 2.127 179.722 177.584 0.018 0.000 1.181 139 A CA 1.862 53.901 52.037 0.004 0.000 0.627 139 A CB -0.646 18.358 19.000 0.008 0.000 0.818 139 A HN 0.422 nan 8.150 nan 0.000 0.445 140 Q N -0.852 118.957 119.800 0.015 0.000 2.083 140 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 140 Q C 2.085 178.083 176.000 -0.003 0.000 0.969 140 Q CA 1.568 57.383 55.803 0.020 0.000 0.838 140 Q CB -0.120 28.608 28.738 -0.016 0.000 0.900 140 Q HN 0.808 nan 8.270 nan 0.000 0.436 141 E N 0.291 120.486 120.200 -0.009 0.000 2.110 141 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 141 E C 2.038 178.653 176.600 0.025 0.000 0.988 141 E CA 1.271 57.683 56.400 0.020 0.000 0.804 141 E CB 0.011 29.723 29.700 0.020 0.000 0.745 141 E HN 0.348 nan 8.360 nan 0.000 0.458 142 R N 0.473 120.972 120.500 -0.002 0.000 2.115 142 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 142 R C 1.823 178.148 176.300 0.042 0.000 1.100 142 R CA 1.590 57.680 56.100 -0.017 0.000 0.980 142 R CB -0.248 30.027 30.300 -0.041 0.000 0.875 142 R HN 0.131 nan 8.270 nan 0.000 0.445 143 E N 0.468 120.718 120.200 0.083 0.000 2.058 143 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 143 E C 0.474 177.170 176.600 0.159 0.000 0.997 143 E CA 1.059 57.522 56.400 0.106 0.000 0.801 143 E CB -0.206 29.570 29.700 0.128 0.000 0.746 143 E HN 0.503 nan 8.360 nan 0.000 0.450 147 E N 1.864 122.054 120.200 -0.018 0.000 2.072 147 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 147 E C 2.015 178.602 176.600 -0.023 0.000 0.985 147 E CA 1.912 58.232 56.400 -0.133 0.000 0.801 147 E CB 0.055 29.476 29.700 -0.467 0.000 0.750 147 E HN 0.425 nan 8.360 nan 0.000 0.452 148 A N 0.855 123.748 122.820 0.121 0.000 1.883 148 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 148 A C 2.112 179.823 177.584 0.211 0.000 1.186 148 A CA 1.668 53.845 52.037 0.234 0.000 0.624 148 A CB -0.675 18.525 19.000 0.333 0.000 0.822 148 A HN 0.334 nan 8.150 nan 0.000 0.444 149 I N -0.301 120.421 120.570 0.253 0.000 2.226 149 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 149 I C 2.498 178.681 176.117 0.111 0.000 1.100 149 I CA 1.661 63.086 61.300 0.208 0.000 1.374 149 I CB -1.363 36.755 38.000 0.196 0.000 1.057 149 I HN 0.436 nan 8.210 nan 0.000 0.413 150 R N 0.955 121.499 120.500 0.073 0.000 2.073 150 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 150 R C 2.426 178.754 176.300 0.047 0.000 1.134 150 R CA 1.567 57.691 56.100 0.040 0.000 0.952 150 R CB -0.214 30.092 30.300 0.010 0.000 0.850 150 R HN 0.258 nan 8.270 nan 0.000 0.433 151 I N 0.849 121.454 120.570 0.059 0.000 2.179 151 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 151 I C 2.258 178.419 176.117 0.074 0.000 1.088 151 I CA 1.237 62.579 61.300 0.069 0.000 1.357 151 I CB -0.184 37.877 38.000 0.103 0.000 1.051 151 I HN 0.234 nan 8.210 nan 0.000 0.409 152 L N -0.181 121.095 121.223 0.089 0.000 2.093 152 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 152 L C 2.594 179.505 176.870 0.068 0.000 1.085 152 L CA 1.321 56.210 54.840 0.083 0.000 0.755 152 L CB -0.904 41.215 42.059 0.100 0.000 0.904 152 L HN 0.265 nan 8.230 nan 0.000 0.435 153 T N -0.933 113.660 114.554 0.066 0.000 2.746 153 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 153 T C 1.778 176.501 174.700 0.039 0.000 1.039 153 T CA 1.593 63.722 62.100 0.048 0.000 1.142 153 T CB -0.117 68.774 68.868 0.039 0.000 0.866 153 T HN 0.376 nan 8.240 nan 0.000 0.444 154 E N 0.490 120.713 120.200 0.038 0.000 2.072 154 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 154 E C 2.132 178.752 176.600 0.032 0.000 0.985 154 E CA 0.722 57.141 56.400 0.032 0.000 0.801 154 E CB -0.135 29.584 29.700 0.031 0.000 0.750 154 E HN 0.432 nan 8.360 nan 0.000 0.452 155 L N 0.170 121.416 121.223 0.037 0.000 2.072 155 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 155 L C 2.778 179.664 176.870 0.028 0.000 1.079 155 L CA 1.665 56.525 54.840 0.032 0.000 0.752 155 L CB -0.370 41.709 42.059 0.034 0.000 0.906 155 L HN 0.325 nan 8.230 nan 0.000 0.436 156 T N -4.608 109.965 114.554 0.032 0.000 3.037 156 T HA 0.226 4.576 4.350 -0.000 0.000 0.251 156 T C 1.507 176.225 174.700 0.029 0.000 1.079 156 T CA 0.570 62.688 62.100 0.030 0.000 1.067 156 T CB 0.761 69.651 68.868 0.038 0.000 0.948 156 T HN 0.439 nan 8.240 nan 0.000 0.496 157 G N 0.819 109.637 108.800 0.030 0.000 2.176 157 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 157 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 157 G C -0.169 174.748 174.900 0.028 0.000 0.979 157 G CA 0.234 45.350 45.100 0.026 0.000 0.641 157 G HN 0.728 nan 8.290 nan 0.000 0.530 158 Q N -0.551 119.270 119.800 0.035 0.000 2.359 158 Q HA 0.502 4.842 4.340 -0.000 0.000 0.274 158 Q C 0.109 176.135 176.000 0.044 0.000 1.074 158 Q CA -1.113 54.712 55.803 0.037 0.000 0.810 158 Q CB 1.827 30.591 28.738 0.044 0.000 1.342 158 Q HN 0.555 nan 8.270 nan 0.000 0.427 159 R N 1.475 121.995 120.500 0.033 0.000 2.570 159 R HA 0.247 4.587 4.340 -0.000 0.000 0.277 159 R C -2.258 174.082 176.300 0.066 0.000 1.039 159 R CA -0.847 55.274 56.100 0.034 0.000 1.065 159 R CB -0.248 30.043 30.300 -0.017 0.000 0.964 159 R HN 0.194 nan 8.270 nan 0.000 0.428 160 P HA -0.061 nan 4.420 nan 0.000 0.268 160 P C 0.428 177.852 177.300 0.207 0.000 1.205 160 P CA -0.310 62.901 63.100 0.185 0.000 0.771 160 P CB 1.111 32.969 31.700 0.264 0.000 0.858 161 V N -0.290 119.747 119.914 0.205 0.000 3.621 161 V HA 0.448 4.568 4.120 -0.000 0.000 0.285 161 V C 0.664 176.858 176.094 0.167 0.000 1.346 161 V CA 0.635 63.059 62.300 0.206 0.000 1.104 161 V CB -0.119 31.807 31.823 0.172 0.000 0.913 161 V HN 0.591 nan 8.190 nan 0.000 0.432 162 G N -0.958 107.831 108.800 -0.018 0.000 2.498 162 G HA2 0.536 4.496 3.960 -0.000 0.000 0.312 162 G HA3 0.536 4.496 3.960 -0.000 0.000 0.312 162 G C -2.119 172.520 174.900 -0.435 0.000 1.230 162 G CA -0.752 43.880 45.100 -0.781 0.000 0.968 162 G HN 0.266 nan 8.290 nan 0.000 0.481 163 W N 1.591 122.385 121.300 -0.843 0.000 2.998 163 W HA 0.626 5.286 4.660 -0.000 0.000 0.335 163 W C -2.629 173.573 176.519 -0.528 0.000 1.110 163 W CA -1.246 55.644 57.345 -0.758 0.000 1.230 163 W CB 2.221 30.977 29.460 -1.173 0.000 1.405 163 W HN 0.472 nan 8.180 nan 0.000 0.493 164 Y N 4.439 124.039 120.300 -1.166 0.000 2.287 164 Y HA 0.199 4.749 4.550 -0.000 0.000 0.325 164 Y C 0.441 175.926 175.900 -0.691 0.000 1.139 164 Y CA -0.114 57.445 58.100 -0.900 0.000 1.167 164 Y CB 1.511 39.014 38.460 -1.596 0.000 1.158 164 Y HN 0.327 nan 8.280 nan 0.000 0.434 165 T N 3.214 117.385 114.554 -0.639 0.000 2.770 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.258 165 T C 1.363 175.832 174.700 -0.384 0.000 1.039 165 T CA 1.735 63.642 62.100 -0.322 0.000 1.143 165 T CB -0.490 68.335 68.868 -0.072 0.000 0.866 165 T HN 1.155 nan 8.240 nan 0.000 0.428 166 G N 1.328 109.616 108.800 -0.853 0.000 4.794 166 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.275 166 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.275 166 G C 0.228 175.106 174.900 -0.037 0.000 1.648 166 G CA -0.237 44.632 45.100 -0.387 0.000 1.154 166 G HN 0.447 nan 8.290 nan 0.000 0.680 167 R N 3.255 123.767 120.500 0.021 0.000 3.710 167 R HA 0.413 4.753 4.340 -0.000 0.000 0.201 167 R C 0.846 177.180 176.300 0.058 0.000 1.641 167 R CA 0.586 56.700 56.100 0.023 0.000 1.390 167 R CB -0.280 30.002 30.300 -0.030 0.000 1.341 167 R HN 0.711 nan 8.270 nan 0.000 0.728 168 T N -1.916 112.651 114.554 0.022 0.000 2.813 168 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 168 T C 0.895 175.593 174.700 -0.004 0.000 1.036 168 T CA -0.651 61.455 62.100 0.010 0.000 1.044 168 T CB 1.749 70.609 68.868 -0.014 0.000 0.993 168 T HN 0.390 nan 8.240 nan 0.000 0.535 169 G N 0.010 108.805 108.800 -0.009 0.000 2.820 169 G HA2 0.566 4.525 3.960 -0.000 0.000 0.291 169 G HA3 0.566 4.525 3.960 -0.000 0.000 0.291 169 G C -2.047 172.822 174.900 -0.052 0.000 1.323 169 G CA -1.799 43.269 45.100 -0.054 0.000 1.055 169 G HN 0.501 nan 8.290 nan 0.000 0.520 170 P HA -0.024 nan 4.420 nan 0.000 0.225 170 P C 1.047 178.317 177.300 -0.050 0.000 1.148 170 P CA 0.812 63.886 63.100 -0.045 0.000 0.779 170 P CB 0.319 32.000 31.700 -0.033 0.000 0.780 171 N N -2.309 116.358 118.700 -0.054 0.000 2.322 171 N HA 0.022 4.762 4.740 -0.000 0.000 0.181 171 N C 1.353 176.795 175.510 -0.114 0.000 1.088 171 N CA 0.639 53.646 53.050 -0.073 0.000 0.885 171 N CB -0.585 37.866 38.487 -0.059 0.000 1.013 171 N HN 0.073 nan 8.380 nan 0.000 0.472 172 T N 1.501 115.984 114.554 -0.117 0.000 2.607 172 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 172 T C 1.960 176.514 174.700 -0.244 0.000 1.049 172 T CA 1.206 63.197 62.100 -0.181 0.000 1.162 172 T CB -0.026 68.760 68.868 -0.137 0.000 0.863 172 T HN 0.265 nan 8.240 nan 0.000 0.424 173 R N 0.407 120.796 120.500 -0.184 0.000 2.092 173 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 173 R C 2.726 178.882 176.300 -0.240 0.000 1.119 173 R CA 0.878 56.850 56.100 -0.212 0.000 0.970 173 R CB -0.248 29.974 30.300 -0.130 0.000 0.864 173 R HN 0.322 nan 8.270 nan 0.000 0.440 174 R N 1.261 121.653 120.500 -0.180 0.000 2.083 174 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 174 R C 2.174 178.359 176.300 -0.191 0.000 1.137 174 R CA 1.357 57.360 56.100 -0.163 0.000 0.951 174 R CB -0.275 29.957 30.300 -0.113 0.000 0.851 174 R HN 0.178 nan 8.270 nan 0.000 0.434 175 L N 0.689 121.785 121.223 -0.212 0.000 2.046 175 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 175 L C 1.352 178.051 176.870 -0.285 0.000 1.077 175 L CA 0.594 55.298 54.840 -0.227 0.000 0.747 175 L CB -0.345 41.569 42.059 -0.241 0.000 0.896 175 L HN 0.021 nan 8.230 nan 0.000 0.432 179 E N 1.099 121.259 120.200 -0.066 0.000 2.130 179 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 179 E C 1.457 178.017 176.600 -0.068 0.000 0.998 179 E CA 2.106 58.472 56.400 -0.058 0.000 0.806 179 E CB -0.079 29.610 29.700 -0.019 0.000 0.738 179 E HN 0.442 nan 8.360 nan 0.000 0.459 180 G N -0.896 107.890 108.800 -0.024 0.000 2.179 180 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 180 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 180 G C 0.907 175.781 174.900 -0.043 0.000 0.977 180 G CA 0.771 45.868 45.100 -0.006 0.000 0.641 180 G HN 0.555 nan 8.290 nan 0.000 0.533 181 G N -0.585 108.086 108.800 -0.214 0.000 3.088 181 G HA2 0.483 4.443 3.960 -0.000 0.000 0.217 181 G HA3 0.483 4.443 3.960 -0.000 0.000 0.217 181 G C 0.172 174.826 174.900 -0.411 0.000 1.159 181 G CA -0.233 44.664 45.100 -0.339 0.000 0.760 181 G HN 0.347 nan 8.290 nan 0.000 0.550 182 F N 0.186 120.181 119.950 0.075 0.000 2.420 182 F HA 0.432 4.959 4.527 -0.000 0.000 0.342 182 F C 1.233 177.089 175.800 0.093 0.000 1.113 182 F CA -0.934 57.108 58.000 0.070 0.000 1.059 182 F CB 1.890 40.939 39.000 0.082 0.000 1.128 182 F HN -0.199 nan 8.300 nan 0.000 0.475 183 L N 2.690 124.050 121.223 0.228 0.000 2.217 183 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 183 L C -0.479 176.577 176.870 0.310 0.000 1.107 183 L CA 0.759 55.740 54.840 0.235 0.000 0.783 183 L CB -0.338 41.850 42.059 0.216 0.000 0.919 183 L HN 0.722 nan 8.230 nan 0.000 0.442 184 Y N -2.262 118.086 120.300 0.081 0.000 2.656 184 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 184 Y C -1.569 174.349 175.900 0.030 0.000 1.179 184 Y CA -2.050 55.976 58.100 -0.123 0.000 1.050 184 Y CB 0.629 39.053 38.460 -0.060 0.000 1.308 184 Y HN -0.032 nan 8.280 nan 0.000 0.456 185 D N -0.049 120.429 120.400 0.130 0.000 2.477 185 D HA 0.479 5.119 4.640 -0.000 0.000 0.234 185 D C -0.931 175.495 176.300 0.210 0.000 1.048 185 D CA -0.985 53.083 54.000 0.114 0.000 0.959 185 D CB 2.213 43.102 40.800 0.148 0.000 1.408 185 D HN 0.530 nan 8.370 nan 0.000 0.496 186 S N -0.266 115.529 115.700 0.158 0.000 2.855 186 S HA 0.097 4.567 4.470 -0.000 0.000 0.249 186 S C -0.290 174.416 174.600 0.176 0.000 1.033 186 S CA -0.452 57.836 58.200 0.146 0.000 1.038 186 S CB 0.087 63.364 63.200 0.129 0.000 0.960 186 S HN 0.379 nan 8.310 nan 0.000 0.548 187 D N 3.888 124.349 120.400 0.101 0.000 2.856 187 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 187 D C 0.596 176.818 176.300 -0.129 0.000 1.226 187 D CA 0.399 54.401 54.000 0.004 0.000 0.855 187 D CB 0.166 40.941 40.800 -0.041 0.000 1.065 187 D HN 0.507 nan 8.370 nan 0.000 0.462 188 T N -2.850 111.524 114.554 -0.301 0.000 2.865 188 T HA 0.478 4.828 4.350 -0.000 0.000 0.294 188 T C -0.441 173.840 174.700 -0.699 0.000 1.119 188 T CA -0.760 61.145 62.100 -0.325 0.000 1.007 188 T CB 1.350 70.210 68.868 -0.013 0.000 1.225 188 T HN -0.020 nan 8.240 nan 0.000 0.515 189 Y N 0.200 120.599 120.300 0.166 0.000 2.685 189 Y HA 0.281 4.831 4.550 -0.000 0.000 0.257 189 Y C 0.502 176.458 175.900 0.092 0.000 1.053 189 Y CA -0.957 57.220 58.100 0.127 0.000 1.106 189 Y CB 0.386 38.910 38.460 0.107 0.000 1.193 189 Y HN 0.783 nan 8.280 nan 0.000 0.602 190 D N -2.240 118.258 120.400 0.164 0.000 2.433 190 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 190 D C 0.116 176.460 176.300 0.074 0.000 1.114 190 D CA 0.390 54.460 54.000 0.117 0.000 0.837 190 D CB 0.995 41.850 40.800 0.093 0.000 0.984 190 D HN 0.135 nan 8.370 nan 0.000 0.505 191 D N -0.740 119.721 120.400 0.102 0.000 2.692 191 D HA 0.132 4.772 4.640 -0.000 0.000 0.290 191 D C -0.746 175.604 176.300 0.083 0.000 1.281 191 D CA -0.321 53.733 54.000 0.090 0.000 0.804 191 D CB 1.808 42.677 40.800 0.115 0.000 1.331 191 D HN -0.292 nan 8.370 nan 0.000 0.432 192 D N 0.278 120.724 120.400 0.077 0.000 2.363 192 D HA 0.263 4.903 4.640 -0.000 0.000 0.214 192 D C 0.098 176.438 176.300 0.067 0.000 1.093 192 D CA 0.335 54.367 54.000 0.053 0.000 0.837 192 D CB 1.376 42.197 40.800 0.034 0.000 0.948 192 D HN 0.172 nan 8.370 nan 0.000 0.507 193 L N 0.229 121.499 121.223 0.078 0.000 2.415 193 L HA 0.380 4.720 4.340 -0.000 0.000 0.256 193 L C -2.560 174.242 176.870 -0.114 0.000 1.010 193 L CA -2.127 52.714 54.840 0.001 0.000 0.826 193 L CB 2.916 44.977 42.059 0.003 0.000 1.405 193 L HN -0.348 nan 8.230 nan 0.000 0.410 194 P HA 0.190 nan 4.420 nan 0.000 0.272 194 P C -1.814 175.096 177.300 -0.650 0.000 1.230 194 P CA 0.131 62.764 63.100 -0.778 0.000 0.788 194 P CB 0.327 31.232 31.700 -1.324 0.000 0.949 195 Y N -2.814 117.124 120.300 -0.604 0.000 2.609 195 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 195 Y C -1.719 173.951 175.900 -0.382 0.000 1.129 195 Y CA -1.649 56.231 58.100 -0.368 0.000 1.040 195 Y CB 0.444 38.736 38.460 -0.279 0.000 1.310 195 Y HN 0.278 nan 8.280 nan 0.000 0.460 196 W N 3.048 124.503 121.300 0.260 0.000 2.311 196 W HA 0.264 4.924 4.660 -0.000 0.000 0.310 196 W C 0.410 177.049 176.519 0.201 0.000 1.274 196 W CA 0.011 57.460 57.345 0.173 0.000 1.215 196 W CB 0.683 30.364 29.460 0.369 0.000 1.227 196 W HN 0.523 nan 8.180 nan 0.000 0.523 197 D N 4.447 125.008 120.400 0.268 0.000 2.488 197 D HA -0.054 4.586 4.640 -0.000 0.000 0.238 197 D C -1.224 175.215 176.300 0.232 0.000 1.138 197 D CA -0.743 53.408 54.000 0.252 0.000 0.873 197 D CB 1.511 42.418 40.800 0.179 0.000 1.183 197 D HN 0.099 nan 8.370 nan 0.000 0.458 198 P HA -0.137 nan 4.420 nan 0.000 0.218 198 P C 0.623 177.981 177.300 0.096 0.000 1.146 198 P CA 1.141 64.334 63.100 0.156 0.000 0.820 198 P CB 0.128 31.891 31.700 0.106 0.000 0.778 199 A N -1.385 121.469 122.820 0.057 0.000 2.206 199 A HA 0.055 4.375 4.320 -0.000 0.000 0.211 199 A C 1.166 178.724 177.584 -0.043 0.000 1.158 199 A CA 0.326 52.368 52.037 0.009 0.000 0.761 199 A CB -0.865 18.126 19.000 -0.014 0.000 0.801 199 A HN 0.117 nan 8.150 nan 0.000 0.473 200 S N 0.750 116.382 115.700 -0.113 0.000 2.568 200 S HA 0.378 4.848 4.470 -0.000 0.000 0.282 200 S C 0.589 174.926 174.600 -0.439 0.000 1.338 200 S CA 0.531 58.481 58.200 -0.416 0.000 1.045 200 S CB 0.532 63.178 63.200 -0.924 0.000 0.873 200 S HN 0.724 nan 8.310 nan 0.000 0.516 201 T N -1.441 112.882 114.554 -0.385 0.000 2.901 201 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 201 T C 1.032 175.751 174.700 0.033 0.000 1.084 201 T CA -0.437 61.637 62.100 -0.044 0.000 1.008 201 T CB 1.396 70.272 68.868 0.012 0.000 1.170 201 T HN 0.423 nan 8.240 nan 0.000 0.509 202 A N 0.557 123.548 122.820 0.286 0.000 1.940 202 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 202 A C 1.991 179.630 177.584 0.092 0.000 1.176 202 A CA 1.988 54.164 52.037 0.231 0.000 0.631 202 A CB -1.067 18.013 19.000 0.135 0.000 0.814 202 A HN 0.914 nan 8.150 nan 0.000 0.446 203 E N -0.375 119.859 120.200 0.056 0.000 2.072 203 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 203 E C 0.563 177.177 176.600 0.024 0.000 0.985 203 E CA 1.170 57.591 56.400 0.034 0.000 0.801 203 E CB 0.004 29.720 29.700 0.026 0.000 0.750 203 E HN 0.513 nan 8.360 nan 0.000 0.452 204 K N 0.863 121.262 120.400 -0.002 0.000 2.753 204 K HA 0.230 4.550 4.320 -0.000 0.000 0.185 204 K C -2.655 173.911 176.600 -0.057 0.000 1.071 204 K CA -1.695 54.595 56.287 0.005 0.000 0.999 204 K CB 1.775 34.282 32.500 0.012 0.000 1.244 204 K HN 0.019 nan 8.250 nan 0.000 0.594 205 P HA 0.012 nan 4.420 nan 0.000 0.275 205 P C -1.052 176.353 177.300 0.175 0.000 1.228 205 P CA -0.003 62.952 63.100 -0.242 0.000 0.786 205 P CB 0.854 32.290 31.700 -0.441 0.000 0.927 206 H N 2.751 121.921 119.070 0.166 0.000 2.744 206 H HA 0.342 4.898 4.556 -0.000 0.000 0.339 206 H C -1.194 174.315 175.328 0.302 0.000 1.004 206 H CA -0.891 55.317 56.048 0.266 0.000 1.257 206 H CB 1.503 31.329 29.762 0.108 0.000 1.552 206 H HN 0.238 nan 8.280 nan 0.000 0.522 207 L N 5.887 126.956 121.223 -0.256 0.000 2.326 207 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 207 L C -0.892 175.699 176.870 -0.465 0.000 1.092 207 L CA -0.258 54.291 54.840 -0.486 0.000 0.810 207 L CB 0.998 42.758 42.059 -0.499 0.000 1.153 207 L HN 0.344 nan 8.230 nan 0.000 0.439 208 V N 6.674 126.244 119.914 -0.572 0.000 2.435 208 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 208 V C 0.080 175.860 176.094 -0.523 0.000 1.030 208 V CA -0.407 61.575 62.300 -0.531 0.000 0.881 208 V CB 1.458 32.708 31.823 -0.955 0.000 0.983 208 V HN 0.558 nan 8.190 nan 0.000 0.445 209 I N 6.674 127.091 120.570 -0.255 0.000 2.464 209 I HA 0.335 4.505 4.170 -0.000 0.000 0.277 209 I C -2.518 173.539 176.117 -0.098 0.000 1.040 209 I CA -1.908 59.255 61.300 -0.229 0.000 1.153 209 I CB 1.927 39.760 38.000 -0.278 0.000 1.274 209 I HN 0.409 nan 8.210 nan 0.000 0.469 210 P HA -0.012 nan 4.420 nan 0.000 0.266 210 P C -0.933 176.404 177.300 0.062 0.000 1.195 210 P CA 0.327 63.424 63.100 -0.006 0.000 0.768 210 P CB 0.627 32.359 31.700 0.054 0.000 0.838 211 Y N 2.143 122.373 120.300 -0.117 0.000 2.862 211 Y HA 0.686 5.236 4.550 -0.000 0.000 0.347 211 Y C 0.053 176.048 175.900 0.159 0.000 1.234 211 Y CA -0.555 57.525 58.100 -0.034 0.000 1.204 211 Y CB 1.010 39.424 38.460 -0.078 0.000 1.464 211 Y HN 0.319 nan 8.280 nan 0.000 0.710 212 T N 1.105 115.451 114.554 -0.347 0.000 2.982 212 T HA 0.405 4.755 4.350 -0.000 0.000 0.321 212 T C -0.720 173.834 174.700 -0.243 0.000 1.229 212 T CA -0.582 61.410 62.100 -0.181 0.000 1.044 212 T CB 0.516 69.225 68.868 -0.264 0.000 1.184 212 T HN 0.576 nan 8.240 nan 0.000 0.477 213 L N 3.229 124.400 121.223 -0.087 0.000 2.766 213 L HA 0.335 4.675 4.340 -0.000 0.000 0.242 213 L C 1.711 178.544 176.870 -0.061 0.000 1.136 213 L CA -0.102 54.673 54.840 -0.108 0.000 0.933 213 L CB 0.278 42.211 42.059 -0.210 0.000 1.241 213 L HN 0.740 nan 8.230 nan 0.000 0.522 214 D N -0.767 119.626 120.400 -0.011 0.000 2.490 214 D HA -0.071 4.569 4.640 -0.000 0.000 0.244 214 D C 0.980 177.388 176.300 0.180 0.000 0.979 214 D CA 0.795 54.825 54.000 0.050 0.000 0.924 214 D CB -0.118 40.765 40.800 0.139 0.000 1.075 214 D HN 0.127 nan 8.370 nan 0.000 0.488 215 T N 0.077 114.755 114.554 0.205 0.000 4.098 215 T HA 0.306 4.656 4.350 -0.000 0.000 0.291 215 T C -0.030 174.779 174.700 0.181 0.000 1.440 215 T CA -0.774 61.450 62.100 0.208 0.000 1.164 215 T CB -0.618 68.262 68.868 0.020 0.000 1.313 215 T HN 0.060 nan 8.240 nan 0.000 0.951 216 N N 2.494 121.398 118.700 0.341 0.000 2.455 216 N HA 0.161 4.901 4.740 -0.000 0.000 0.285 216 N C -1.345 174.368 175.510 0.338 0.000 1.080 216 N CA -0.423 52.798 53.050 0.285 0.000 0.932 216 N CB 2.365 40.924 38.487 0.119 0.000 1.610 216 N HN 0.579 nan 8.380 nan 0.000 0.493 220 F N 1.684 121.637 119.950 0.005 0.000 2.408 220 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 220 F C 2.415 178.185 175.800 -0.050 0.000 1.090 220 F CA 1.954 59.949 58.000 -0.008 0.000 1.427 220 F CB 0.231 39.185 39.000 -0.075 0.000 1.070 220 F HN 0.068 nan 8.300 nan 0.000 0.549 221 T N -4.042 110.571 114.554 0.099 0.000 3.040 221 T HA 0.216 4.566 4.350 -0.000 0.000 0.266 221 T C 0.567 175.274 174.700 0.010 0.000 1.005 221 T CA -0.287 61.841 62.100 0.046 0.000 0.906 221 T CB 0.001 68.887 68.868 0.029 0.000 1.082 221 T HN 0.086 nan 8.240 nan 0.000 0.531 222 Q N 0.889 120.667 119.800 -0.037 0.000 2.199 222 Q HA 0.456 4.796 4.340 -0.000 0.000 0.232 222 Q C 1.603 177.560 176.000 -0.071 0.000 0.969 222 Q CA -0.315 55.451 55.803 -0.061 0.000 0.925 222 Q CB 2.084 30.759 28.738 -0.104 0.000 1.198 222 Q HN 0.165 nan 8.270 nan 0.000 0.494 223 V N -2.099 117.778 119.914 -0.062 0.000 2.913 223 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 223 V C 0.381 176.422 176.094 -0.089 0.000 1.098 223 V CA 1.199 63.465 62.300 -0.056 0.000 1.121 223 V CB -0.308 31.492 31.823 -0.038 0.000 0.714 223 V HN 0.603 nan 8.190 nan 0.000 0.487 224 Q N -0.059 119.661 119.800 -0.133 0.000 2.347 224 Q HA 0.626 4.966 4.340 -0.000 0.000 0.271 224 Q C -0.282 175.536 176.000 -0.303 0.000 1.064 224 Q CA 0.457 56.147 55.803 -0.188 0.000 0.800 224 Q CB 2.002 30.637 28.738 -0.171 0.000 1.304 224 Q HN 0.503 nan 8.270 nan 0.000 0.438 225 G N 2.368 110.915 108.800 -0.421 0.000 2.579 225 G HA2 0.202 4.162 3.960 -0.000 0.000 0.080 225 G HA3 0.202 4.162 3.960 -0.000 0.000 0.080 225 G C -1.722 172.644 174.900 -0.890 0.000 1.040 225 G CA -0.483 44.142 45.100 -0.793 0.000 1.118 225 G HN 0.368 nan 8.290 nan 0.000 0.485 226 F N 1.273 120.995 119.950 -0.380 0.000 2.546 226 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 226 F C 0.830 176.510 175.800 -0.200 0.000 1.076 226 F CA -0.580 57.174 58.000 -0.411 0.000 0.928 226 F CB 2.342 40.797 39.000 -0.909 0.000 1.189 226 F HN 0.531 nan 8.300 nan 0.000 0.465 227 N N -0.457 118.332 118.700 0.148 0.000 2.227 227 N HA 0.124 4.864 4.740 -0.000 0.000 0.196 227 N C -0.613 175.059 175.510 0.270 0.000 1.142 227 N CA -0.053 53.112 53.050 0.192 0.000 0.887 227 N CB 0.209 38.756 38.487 0.101 0.000 1.022 227 N HN 0.583 nan 8.380 nan 0.000 0.500 228 N N -2.200 116.684 118.700 0.306 0.000 2.853 228 N HA 0.366 5.105 4.740 -0.000 0.000 0.258 228 N C 0.744 176.493 175.510 0.398 0.000 1.444 228 N CA -0.494 52.749 53.050 0.322 0.000 0.837 228 N CB 0.771 39.363 38.487 0.175 0.000 1.489 228 N HN -0.086 nan 8.380 nan 0.000 0.529 229 G N -0.387 108.603 108.800 0.317 0.000 2.408 229 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 229 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 229 G C 1.021 176.089 174.900 0.279 0.000 1.150 229 G CA 1.282 46.583 45.100 0.335 0.000 0.776 229 G HN 0.766 nan 8.290 nan 0.000 0.542 230 E N 0.926 121.243 120.200 0.195 0.000 2.085 230 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 230 E C 2.474 179.199 176.600 0.208 0.000 0.994 230 E CA 1.769 58.279 56.400 0.183 0.000 0.801 230 E CB -0.380 29.393 29.700 0.122 0.000 0.743 230 E HN 0.607 nan 8.360 nan 0.000 0.453 231 Q N -1.094 118.812 119.800 0.176 0.000 2.079 231 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 231 Q C 2.010 178.030 176.000 0.033 0.000 0.974 231 Q CA 1.432 57.334 55.803 0.164 0.000 0.840 231 Q CB -0.338 28.542 28.738 0.237 0.000 0.898 231 Q HN 0.334 nan 8.270 nan 0.000 0.430 232 F N 0.703 120.410 119.950 -0.406 0.000 2.102 232 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 232 F C 1.910 177.520 175.800 -0.316 0.000 1.105 232 F CA 1.075 58.567 58.000 -0.847 0.000 1.239 232 F CB -0.447 38.140 39.000 -0.690 0.000 0.991 232 F HN 0.057 nan 8.300 nan 0.000 0.474 233 F N 1.271 121.114 119.950 -0.179 0.000 2.065 233 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 233 F C 2.412 178.075 175.800 -0.229 0.000 1.112 233 F CA 2.066 59.943 58.000 -0.206 0.000 1.212 233 F CB -0.790 38.182 39.000 -0.046 0.000 0.975 233 F HN -0.018 nan 8.300 nan 0.000 0.476 234 Q N -0.639 119.023 119.800 -0.229 0.000 2.135 234 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 234 Q C 2.134 177.943 176.000 -0.318 0.000 0.981 234 Q CA 1.941 57.567 55.803 -0.295 0.000 0.856 234 Q CB -1.185 27.544 28.738 -0.015 0.000 0.902 234 Q HN 0.645 nan 8.270 nan 0.000 0.425 235 Y N 1.156 121.248 120.300 -0.346 0.000 2.114 235 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 235 Y C 2.177 177.805 175.900 -0.454 0.000 1.143 235 Y CA 1.372 59.304 58.100 -0.281 0.000 1.135 235 Y CB -0.259 38.130 38.460 -0.119 0.000 0.980 235 Y HN 0.002 nan 8.280 nan 0.000 0.499 236 L N 0.135 120.963 121.223 -0.659 0.000 2.046 236 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 236 L C 2.550 178.988 176.870 -0.720 0.000 1.077 236 L CA 1.856 56.104 54.840 -0.987 0.000 0.747 236 L CB -0.662 40.311 42.059 -1.809 0.000 0.896 236 L HN 0.152 nan 8.230 nan 0.000 0.432 237 K N 0.311 120.284 120.400 -0.712 0.000 2.032 237 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 237 K C 1.702 178.188 176.600 -0.189 0.000 1.048 237 K CA 1.978 57.977 56.287 -0.480 0.000 0.927 237 K CB -0.028 31.851 32.500 -1.035 0.000 0.712 237 K HN 0.215 nan 8.250 nan 0.000 0.441 238 D N 0.325 120.552 120.400 -0.288 0.000 2.097 238 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 238 D C 1.821 178.023 176.300 -0.162 0.000 0.989 238 D CA 1.447 55.328 54.000 -0.198 0.000 0.827 238 D CB -0.323 40.322 40.800 -0.258 0.000 0.966 238 D HN 0.381 nan 8.370 nan 0.000 0.456 239 A N 0.444 123.109 122.820 -0.259 0.000 1.883 239 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 239 A C 2.175 179.735 177.584 -0.041 0.000 1.186 239 A CA 1.270 53.188 52.037 -0.197 0.000 0.624 239 A CB -1.118 17.718 19.000 -0.273 0.000 0.822 239 A HN 0.267 nan 8.150 nan 0.000 0.444 240 F N 1.245 121.155 119.950 -0.066 0.000 2.069 240 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 240 F C 1.866 177.683 175.800 0.028 0.000 1.113 240 F CA 2.296 60.324 58.000 0.046 0.000 1.214 240 F CB -0.241 38.897 39.000 0.229 0.000 0.978 240 F HN 0.245 nan 8.300 nan 0.000 0.474 241 D N -0.021 120.541 120.400 0.270 0.000 2.117 241 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 241 D C 2.536 178.869 176.300 0.056 0.000 0.987 241 D CA 1.650 55.770 54.000 0.199 0.000 0.829 241 D CB -0.628 40.291 40.800 0.198 0.000 0.961 241 D HN 0.251 nan 8.370 nan 0.000 0.460 242 V N 0.861 120.774 119.914 -0.002 0.000 2.307 242 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 242 V C 2.620 178.679 176.094 -0.058 0.000 1.045 242 V CA 1.076 63.359 62.300 -0.030 0.000 1.024 242 V CB -0.371 31.419 31.823 -0.054 0.000 0.651 242 V HN 0.188 nan 8.190 nan 0.000 0.449 243 L N -1.564 119.599 121.223 -0.101 0.000 2.093 243 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 243 L C 2.467 179.241 176.870 -0.161 0.000 1.085 243 L CA 1.763 56.526 54.840 -0.128 0.000 0.755 243 L CB -0.608 41.364 42.059 -0.144 0.000 0.904 243 L HN 0.369 nan 8.230 nan 0.000 0.435 244 Y N 1.104 121.159 120.300 -0.408 0.000 2.224 244 Y HA -0.314 4.236 4.550 -0.000 0.000 0.289 244 Y C 2.617 178.407 175.900 -0.184 0.000 1.146 244 Y CA 2.016 59.869 58.100 -0.412 0.000 1.182 244 Y CB 0.054 38.108 38.460 -0.676 0.000 0.983 244 Y HN 0.186 nan 8.280 nan 0.000 0.524 245 E N 0.518 120.712 120.200 -0.010 0.000 2.047 245 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 245 E C 1.957 178.505 176.600 -0.087 0.000 0.987 245 E CA 1.934 58.319 56.400 -0.026 0.000 0.799 245 E CB -0.284 29.434 29.700 0.031 0.000 0.752 245 E HN 0.587 nan 8.360 nan 0.000 0.449 246 E N -0.574 119.572 120.200 -0.090 0.000 2.118 246 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 246 E C 1.909 178.423 176.600 -0.143 0.000 0.992 246 E CA 0.977 57.317 56.400 -0.100 0.000 0.804 246 E CB -0.394 29.251 29.700 -0.090 0.000 0.741 246 E HN 0.460 nan 8.360 nan 0.000 0.458 247 G N 0.563 109.249 108.800 -0.191 0.000 2.625 247 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 247 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 247 G C 1.483 176.248 174.900 -0.226 0.000 1.132 247 G CA 0.576 45.538 45.100 -0.230 0.000 0.782 247 G HN 0.299 nan 8.290 nan 0.000 0.538 248 A N 0.454 123.156 122.820 -0.197 0.000 2.019 248 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 248 A C 2.448 179.985 177.584 -0.078 0.000 1.164 248 A CA 2.505 54.463 52.037 -0.133 0.000 0.644 248 A CB -0.275 18.669 19.000 -0.094 0.000 0.805 248 A HN 0.542 nan 8.150 nan 0.000 0.449 249 T N -6.240 108.257 114.554 -0.094 0.000 2.980 249 T HA 0.573 4.923 4.350 -0.000 0.000 0.252 249 T C 0.409 175.029 174.700 -0.132 0.000 0.962 249 T CA 0.694 62.757 62.100 -0.062 0.000 0.932 249 T CB 0.344 69.185 68.868 -0.046 0.000 1.188 249 T HN 1.061 nan 8.240 nan 0.000 0.500 250 A N 2.297 124.980 122.820 -0.227 0.000 3.156 250 A HA 0.703 5.023 4.320 -0.000 0.000 0.311 250 A C -3.273 174.107 177.584 -0.341 0.000 1.129 250 A CA -1.271 50.565 52.037 -0.335 0.000 0.809 250 A CB 0.674 19.555 19.000 -0.198 0.000 1.257 250 A HN 0.178 nan 8.150 nan 0.000 0.491 251 P HA 0.230 nan 4.420 nan 0.000 0.266 251 P C -0.231 177.023 177.300 -0.077 0.000 1.195 251 P CA 0.406 63.377 63.100 -0.214 0.000 0.768 251 P CB 0.817 32.398 31.700 -0.197 0.000 0.838 255 S N 4.729 120.330 115.700 -0.164 0.000 2.541 255 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 255 S C -0.537 173.931 174.600 -0.221 0.000 1.196 255 S CA -0.267 57.825 58.200 -0.179 0.000 1.062 255 S CB 1.107 64.262 63.200 -0.075 0.000 1.009 255 S HN 0.413 nan 8.310 nan 0.000 0.502 256 I N 2.179 122.598 120.570 -0.252 0.000 2.448 256 I HA 0.388 4.558 4.170 -0.000 0.000 0.281 256 I C 0.582 176.697 176.117 -0.002 0.000 1.027 256 I CA -0.146 61.057 61.300 -0.162 0.000 1.111 256 I CB 1.442 39.268 38.000 -0.290 0.000 1.236 256 I HN 0.680 nan 8.210 nan 0.000 0.452 257 G N 6.993 115.815 108.800 0.036 0.000 2.353 257 G HA2 0.729 4.689 3.960 -0.000 0.000 0.284 257 G HA3 0.729 4.689 3.960 -0.000 0.000 0.284 257 G C -0.696 174.304 174.900 0.166 0.000 1.172 257 G CA -0.311 44.843 45.100 0.091 0.000 0.854 257 G HN 0.449 nan 8.290 nan 0.000 0.485 258 L N 1.563 122.798 121.223 0.020 0.000 2.409 258 L HA 0.530 4.870 4.340 -0.000 0.000 0.262 258 L C -1.009 175.758 176.870 -0.173 0.000 0.992 258 L CA -1.136 53.744 54.840 0.067 0.000 0.817 258 L CB 2.733 44.849 42.059 0.094 0.000 1.350 258 L HN 0.543 nan 8.230 nan 0.000 0.411 259 H N -0.796 118.283 119.070 0.015 0.000 2.679 259 H HA 0.277 4.833 4.556 -0.000 0.000 0.360 259 H C 0.077 175.365 175.328 -0.066 0.000 1.105 259 H CA -0.687 55.334 56.048 -0.045 0.000 1.196 259 H CB 1.912 31.630 29.762 -0.073 0.000 1.636 259 H HN 0.599 nan 8.280 nan 0.000 0.531 260 C N 1.324 120.631 119.300 0.012 0.000 2.413 260 C HA -0.151 4.309 4.460 -0.000 0.000 0.276 260 C C 2.501 177.496 174.990 0.009 0.000 1.248 260 C CA 1.522 60.536 59.018 -0.006 0.000 1.742 260 C CB -0.632 27.098 27.740 -0.018 0.000 2.017 260 C HN 0.858 nan 8.230 nan 0.000 0.481 261 R N 0.696 121.164 120.500 -0.053 0.000 2.280 261 R HA 0.066 4.406 4.340 -0.000 0.000 0.207 261 R C 1.422 177.692 176.300 -0.051 0.000 1.043 261 R CA 1.120 57.196 56.100 -0.039 0.000 1.006 261 R CB -0.284 29.841 30.300 -0.290 0.000 0.885 261 R HN 0.454 nan 8.270 nan 0.000 0.467 262 L N -0.128 121.057 121.223 -0.064 0.000 2.738 262 L HA 0.208 4.548 4.340 -0.000 0.000 0.178 262 L C 2.189 178.952 176.870 -0.178 0.000 1.281 262 L CA -0.008 54.752 54.840 -0.132 0.000 0.864 262 L CB -0.287 41.709 42.059 -0.105 0.000 1.224 262 L HN -0.002 nan 8.230 nan 0.000 0.520 263 I N 0.620 121.115 120.570 -0.125 0.000 3.291 263 I HA -0.035 4.135 4.170 -0.000 0.000 0.279 263 I C 1.998 178.094 176.117 -0.035 0.000 1.294 263 I CA 0.537 61.745 61.300 -0.153 0.000 1.428 263 I CB 0.069 38.038 38.000 -0.051 0.000 1.070 263 I HN 0.258 nan 8.210 nan 0.000 0.478 264 G N 0.819 109.636 108.800 0.028 0.000 2.509 264 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 264 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 264 G C 0.906 175.919 174.900 0.188 0.000 1.124 264 G CA -0.169 44.990 45.100 0.099 0.000 0.776 264 G HN 0.126 nan 8.290 nan 0.000 0.547 265 R N 0.532 121.099 120.500 0.111 0.000 2.537 265 R HA 0.114 4.454 4.340 -0.000 0.000 0.280 265 R C -1.251 175.045 176.300 -0.007 0.000 1.058 265 R CA -1.688 54.433 56.100 0.036 0.000 1.057 265 R CB 1.001 31.192 30.300 -0.182 0.000 0.973 265 R HN 0.102 nan 8.270 nan 0.000 0.438 266 P HA -0.161 nan 4.420 nan 0.000 0.216 266 P C 0.876 178.155 177.300 -0.035 0.000 1.150 266 P CA 1.323 64.427 63.100 0.006 0.000 0.837 266 P CB 0.106 31.820 31.700 0.022 0.000 0.786 267 A N -0.258 122.523 122.820 -0.065 0.000 2.024 267 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 267 A C 1.672 179.191 177.584 -0.108 0.000 1.164 267 A CA 1.068 53.059 52.037 -0.076 0.000 0.643 267 A CB -0.694 18.253 19.000 -0.088 0.000 0.806 267 A HN 0.194 nan 8.150 nan 0.000 0.451 271 A N 0.062 122.958 122.820 0.128 0.000 1.933 271 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 271 A C 2.017 179.802 177.584 0.335 0.000 1.175 271 A CA 1.938 54.118 52.037 0.239 0.000 0.628 271 A CB -0.550 18.684 19.000 0.391 0.000 0.814 271 A HN 1.178 nan 8.150 nan 0.000 0.444 272 L N 0.062 121.484 121.223 0.332 0.000 2.027 272 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 272 L C 2.266 179.255 176.870 0.199 0.000 1.074 272 L CA 2.728 57.782 54.840 0.356 0.000 0.745 272 L CB -0.736 41.520 42.059 0.328 0.000 0.898 272 L HN 0.587 nan 8.230 nan 0.000 0.433 273 E N -0.589 119.644 120.200 0.054 0.000 2.085 273 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 273 E C 2.450 179.049 176.600 -0.002 0.000 0.994 273 E CA 1.360 57.727 56.400 -0.055 0.000 0.801 273 E CB -0.219 29.429 29.700 -0.087 0.000 0.743 273 E HN 0.431 nan 8.360 nan 0.000 0.453 274 R N -0.580 119.940 120.500 0.035 0.000 2.091 274 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 274 R C 2.243 178.694 176.300 0.251 0.000 1.136 274 R CA 1.716 57.811 56.100 -0.008 0.000 0.959 274 R CB -0.438 29.698 30.300 -0.273 0.000 0.856 274 R HN 0.279 nan 8.270 nan 0.000 0.437 275 F N 1.173 121.315 119.950 0.321 0.000 2.102 275 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 275 F C 1.866 177.823 175.800 0.262 0.000 1.105 275 F CA 1.341 59.566 58.000 0.375 0.000 1.239 275 F CB -0.311 38.831 39.000 0.237 0.000 0.991 275 F HN -0.027 nan 8.300 nan 0.000 0.474 276 I N 0.281 120.856 120.570 0.008 0.000 2.163 276 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 276 I C 2.428 178.449 176.117 -0.160 0.000 1.085 276 I CA 1.783 62.989 61.300 -0.156 0.000 1.347 276 I CB -0.738 37.069 38.000 -0.323 0.000 1.044 276 I HN 0.253 nan 8.210 nan 0.000 0.408 277 Q N -0.408 119.332 119.800 -0.100 0.000 2.096 277 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 277 Q C 2.200 178.174 176.000 -0.043 0.000 0.982 277 Q CA 2.035 57.792 55.803 -0.077 0.000 0.850 277 Q CB -0.417 28.288 28.738 -0.055 0.000 0.901 277 Q HN 0.524 nan 8.270 nan 0.000 0.422 278 Y N 1.057 121.283 120.300 -0.122 0.000 2.097 278 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 278 Y C 2.283 178.018 175.900 -0.276 0.000 1.152 278 Y CA 1.581 59.605 58.100 -0.126 0.000 1.136 278 Y CB -0.521 37.946 38.460 0.011 0.000 0.975 278 Y HN 0.091 nan 8.280 nan 0.000 0.498 279 A N 0.117 122.600 122.820 -0.561 0.000 1.902 279 A HA -0.260 4.059 4.320 -0.000 0.000 0.217 279 A C 2.091 179.630 177.584 -0.075 0.000 1.181 279 A CA 1.966 53.580 52.037 -0.705 0.000 0.623 279 A CB -0.823 17.832 19.000 -0.575 0.000 0.818 279 A HN 0.689 nan 8.150 nan 0.000 0.443 280 Q N 0.133 119.970 119.800 0.062 0.000 2.291 280 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 280 Q C 2.118 178.119 176.000 0.003 0.000 0.976 280 Q CA 1.396 57.259 55.803 0.100 0.000 0.875 280 Q CB -0.241 28.457 28.738 -0.066 0.000 0.927 280 Q HN 0.850 nan 8.270 nan 0.000 0.450 281 S N -0.505 115.128 115.700 -0.111 0.000 2.561 281 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 281 S C 0.422 174.836 174.600 -0.310 0.000 0.977 281 S CA -0.089 57.984 58.200 -0.212 0.000 0.926 281 S CB -0.059 62.962 63.200 -0.297 0.000 0.769 281 S HN 0.277 nan 8.310 nan 0.000 0.533 282 H N 1.466 120.419 119.070 -0.195 0.000 2.463 282 H HA 0.407 4.963 4.556 -0.000 0.000 0.332 282 H C -0.633 174.736 175.328 0.068 0.000 1.127 282 H CA -0.802 55.172 56.048 -0.122 0.000 1.238 282 H CB 0.946 30.525 29.762 -0.306 0.000 1.478 282 H HN 0.277 nan 8.280 nan 0.000 0.499 283 D N 1.423 121.973 120.400 0.251 0.000 2.360 283 D HA 0.029 4.669 4.640 -0.000 0.000 0.242 283 D C 0.379 176.892 176.300 0.355 0.000 1.184 283 D CA -0.018 54.132 54.000 0.251 0.000 0.930 283 D CB 0.774 41.690 40.800 0.193 0.000 1.161 283 D HN 0.462 nan 8.370 nan 0.000 0.447 284 K N -1.124 119.432 120.400 0.261 0.000 3.162 284 K HA -0.129 4.191 4.320 -0.000 0.000 0.268 284 K C -1.126 175.641 176.600 0.279 0.000 1.062 284 K CA 0.065 56.493 56.287 0.235 0.000 0.769 284 K CB -1.346 31.252 32.500 0.164 0.000 1.274 284 K HN 0.120 nan 8.250 nan 0.000 0.478 285 V N 0.794 120.865 119.914 0.262 0.000 2.409 285 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 285 V C -0.278 175.883 176.094 0.111 0.000 1.020 285 V CA -0.718 61.658 62.300 0.127 0.000 0.848 285 V CB 1.083 32.935 31.823 0.048 0.000 0.990 285 V HN 0.336 nan 8.190 nan 0.000 0.430 286 W N 6.910 128.084 121.300 -0.209 0.000 2.308 286 W HA 0.603 5.263 4.660 -0.000 0.000 0.311 286 W C -0.921 175.442 176.519 -0.260 0.000 1.088 286 W CA -1.970 55.272 57.345 -0.171 0.000 1.309 286 W CB 0.728 30.041 29.460 -0.246 0.000 1.229 286 W HN 0.425 nan 8.180 nan 0.000 0.427 287 F N 5.653 125.563 119.950 -0.066 0.000 2.375 287 F HA 0.537 5.064 4.527 -0.000 0.000 0.362 287 F C 0.756 176.263 175.800 -0.488 0.000 1.129 287 F CA -0.347 57.558 58.000 -0.158 0.000 1.154 287 F CB 0.257 39.285 39.000 0.048 0.000 1.205 287 F HN 0.396 nan 8.300 nan 0.000 0.513 288 A N 4.686 127.144 122.820 -0.603 0.000 2.380 288 A HA 0.814 5.134 4.320 -0.000 0.000 0.315 288 A C -0.216 177.116 177.584 -0.421 0.000 1.101 288 A CA -1.030 50.466 52.037 -0.902 0.000 0.771 288 A CB 1.183 19.060 19.000 -1.870 0.000 1.287 288 A HN 0.746 nan 8.150 nan 0.000 0.436 289 R N 0.332 120.668 120.500 -0.273 0.000 2.560 289 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 289 R C 0.883 177.052 176.300 -0.218 0.000 1.074 289 R CA -0.551 55.456 56.100 -0.155 0.000 1.140 289 R CB 0.787 31.071 30.300 -0.027 0.000 1.073 289 R HN 0.788 nan 8.270 nan 0.000 0.527 290 R N 1.484 121.863 120.500 -0.201 0.000 2.096 290 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 290 R C 1.948 178.016 176.300 -0.387 0.000 1.127 290 R CA 2.067 57.939 56.100 -0.380 0.000 0.968 290 R CB -0.167 29.858 30.300 -0.460 0.000 0.861 290 R HN 0.754 nan 8.270 nan 0.000 0.440 291 E N 0.967 121.129 120.200 -0.062 0.000 2.153 291 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 291 E C 0.900 177.588 176.600 0.148 0.000 0.988 291 E CA 1.433 57.921 56.400 0.148 0.000 0.811 291 E CB -0.138 29.716 29.700 0.256 0.000 0.746 291 E HN 0.265 nan 8.360 nan 0.000 0.466 292 D N 1.373 121.840 120.400 0.111 0.000 2.097 292 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 292 D C 2.199 178.747 176.300 0.413 0.000 0.984 292 D CA 1.082 55.233 54.000 0.252 0.000 0.826 292 D CB -0.235 40.678 40.800 0.188 0.000 0.973 292 D HN 0.320 nan 8.370 nan 0.000 0.460 293 I N 1.435 122.116 120.570 0.185 0.000 2.208 293 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 293 I C 2.544 178.921 176.117 0.435 0.000 1.097 293 I CA 1.063 62.576 61.300 0.355 0.000 1.363 293 I CB -0.244 37.764 38.000 0.012 0.000 1.051 293 I HN -0.079 nan 8.210 nan 0.000 0.413 294 A N 0.921 123.871 122.820 0.217 0.000 1.877 294 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 294 A C 2.419 180.330 177.584 0.545 0.000 1.186 294 A CA 1.432 53.667 52.037 0.331 0.000 0.620 294 A CB -0.534 18.637 19.000 0.285 0.000 0.822 294 A HN 0.313 nan 8.150 nan 0.000 0.443 295 R N -1.772 118.986 120.500 0.429 0.000 2.092 295 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 295 R C 2.213 178.795 176.300 0.469 0.000 1.119 295 R CA 1.482 57.819 56.100 0.395 0.000 0.970 295 R CB -0.533 29.940 30.300 0.288 0.000 0.864 295 R HN 0.803 nan 8.270 nan 0.000 0.440 296 H N -0.054 119.291 119.070 0.459 0.000 2.321 296 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 296 H C 1.802 177.421 175.328 0.485 0.000 1.087 296 H CA 1.850 58.170 56.048 0.453 0.000 1.319 296 H CB -0.169 29.947 29.762 0.589 0.000 1.379 296 H HN 0.268 nan 8.280 nan 0.000 0.501 297 W N 0.827 122.348 121.300 0.368 0.000 2.381 297 W HA -0.184 4.476 4.660 -0.000 0.000 0.301 297 W C 2.061 178.794 176.519 0.356 0.000 1.205 297 W CA 1.637 59.150 57.345 0.281 0.000 1.285 297 W CB -0.405 29.092 29.460 0.061 0.000 1.133 297 W HN 0.455 nan 8.180 nan 0.000 0.521 298 H N -0.363 119.037 119.070 0.551 0.000 2.387 298 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 298 H C 2.487 177.984 175.328 0.281 0.000 1.099 298 H CA 2.506 58.882 56.048 0.547 0.000 1.315 298 H CB -0.105 29.923 29.762 0.444 0.000 1.380 298 H HN 0.183 nan 8.280 nan 0.000 0.513 299 R N 1.241 121.897 120.500 0.260 0.000 2.075 299 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 299 R C 1.999 178.235 176.300 -0.107 0.000 1.118 299 R CA 1.076 57.221 56.100 0.075 0.000 0.986 299 R CB -0.228 30.113 30.300 0.069 0.000 0.884 299 R HN 0.240 nan 8.270 nan 0.000 0.439 300 E N 0.190 120.202 120.200 -0.312 0.000 2.400 300 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 300 E C -0.173 175.906 176.600 -0.867 0.000 1.012 300 E CA 0.415 56.447 56.400 -0.614 0.000 0.875 300 E CB 0.499 29.674 29.700 -0.874 0.000 0.859 300 E HN 0.772 nan 8.360 nan 0.000 0.498 301 H N 0.356 119.189 119.070 -0.395 0.000 2.616 301 H HA 0.232 4.788 4.556 -0.000 0.000 0.229 301 H C -2.300 173.106 175.328 0.130 0.000 1.418 301 H CA -1.709 54.133 56.048 -0.344 0.000 1.248 301 H CB 0.702 29.821 29.762 -1.072 0.000 1.822 301 H HN 0.024 nan 8.280 nan 0.000 0.522 302 P HA -0.098 nan 4.420 nan 0.000 0.267 302 P C 0.344 177.589 177.300 -0.092 0.000 1.200 302 P CA -0.140 63.027 63.100 0.112 0.000 0.772 302 P CB 0.820 32.523 31.700 0.004 0.000 0.855 303 F N 1.574 121.011 119.950 -0.855 0.000 2.607 303 F HA 0.290 4.817 4.527 -0.000 0.000 0.374 303 F C 0.473 176.036 175.800 -0.394 0.000 1.104 303 F CA 0.953 58.333 58.000 -1.033 0.000 1.296 303 F CB -0.053 38.126 39.000 -1.368 0.000 1.085 303 F HN 0.490 nan 8.300 nan 0.000 0.584 304 Q N 0.000 119.121 119.800 -1.131 0.000 2.315 304 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 304 Q CA 0.000 55.331 55.803 -0.786 0.000 1.022 304 Q CB 0.000 28.520 28.738 -0.363 0.000 1.108 304 Q HN 0.000 nan 8.270 nan 0.000 0.481