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 3nzw_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.762 174.700 0.103 0.000 1.109 1 T CA 0.000 62.157 62.100 0.096 0.000 1.349 1 T CB 0.000 68.913 68.868 0.075 0.000 0.612 2 T N 2.473 117.079 114.554 0.086 0.000 2.991 2 T HA 0.786 5.136 4.350 0.000 0.000 0.303 2 T C -0.619 174.120 174.700 0.064 0.000 1.015 2 T CA -0.846 61.302 62.100 0.080 0.000 1.007 2 T CB 1.721 70.643 68.868 0.090 0.000 1.034 2 T HN 0.927 nan 8.240 nan 0.000 0.446 3 T N 1.751 116.336 114.554 0.053 0.000 2.909 3 T HA 0.843 5.193 4.350 0.000 0.000 0.299 3 T C -0.983 173.745 174.700 0.047 0.000 1.073 3 T CA -0.982 61.153 62.100 0.059 0.000 0.999 3 T CB 1.671 70.578 68.868 0.065 0.000 1.098 3 T HN 0.637 nan 8.240 nan 0.000 0.477 4 L N -0.722 120.545 121.223 0.073 0.000 2.479 4 L HA 1.041 5.381 4.340 0.000 0.000 0.255 4 L C -1.680 175.276 176.870 0.144 0.000 1.026 4 L CA -1.331 53.566 54.840 0.095 0.000 0.842 4 L CB 1.184 43.290 42.059 0.077 0.000 1.444 4 L HN 1.301 nan 8.230 nan 0.000 0.409 5 A N 1.961 124.901 122.820 0.199 0.000 2.513 5 A HA 0.805 5.125 4.320 0.000 0.000 0.296 5 A C -1.510 176.218 177.584 0.240 0.000 1.052 5 A CA -0.354 51.776 52.037 0.156 0.000 0.714 5 A CB 1.240 20.339 19.000 0.166 0.000 1.279 5 A HN 1.133 nan 8.150 nan 0.000 0.397 6 F N -0.313 119.700 119.950 0.105 0.000 2.619 6 F HA 0.856 5.384 4.527 0.000 0.000 0.308 6 F C -0.534 175.387 175.800 0.201 0.000 1.097 6 F CA -0.963 57.085 58.000 0.080 0.000 0.953 6 F CB 1.423 40.411 39.000 -0.019 0.000 1.287 6 F HN 0.574 nan 8.300 nan 0.000 0.446 7 R N 2.307 123.047 120.500 0.400 0.000 2.486 7 R HA 0.789 5.129 4.340 0.000 0.000 0.286 7 R C -1.255 175.285 176.300 0.398 0.000 0.999 7 R CA -0.575 55.736 56.100 0.351 0.000 0.993 7 R CB 1.490 31.997 30.300 0.346 0.000 1.084 7 R HN 0.843 nan 8.270 nan 0.000 0.487 8 F N -1.460 118.202 119.950 -0.480 0.000 2.877 8 F HA 0.186 4.713 4.527 0.000 0.000 0.319 8 F C -0.892 174.047 175.800 -1.435 0.000 1.174 8 F CA -1.440 55.831 58.000 -1.216 0.000 0.903 8 F CB 0.979 39.749 39.000 -0.382 0.000 1.357 8 F HN 0.235 nan 8.300 nan 0.000 0.472 9 Q N 2.630 121.422 119.800 -1.680 0.000 2.597 9 Q HA -0.073 4.267 4.340 0.000 0.000 0.291 9 Q C 0.324 175.860 176.000 -0.774 0.000 1.304 9 Q CA 0.388 55.701 55.803 -0.816 0.000 1.015 9 Q CB 0.224 28.768 28.738 -0.323 0.000 1.354 9 Q HN 0.741 nan 8.270 nan 0.000 0.477 10 K N 1.954 122.395 120.400 0.068 0.000 2.683 10 K HA -0.200 4.120 4.320 0.000 0.000 0.195 10 K C 0.863 177.493 176.600 0.050 0.000 1.044 10 K CA 1.286 57.603 56.287 0.051 0.000 0.911 10 K CB -0.743 31.779 32.500 0.037 0.000 0.769 10 K HN 0.670 nan 8.250 nan 0.000 0.518 11 G N -0.689 107.667 108.800 -0.740 0.000 3.407 11 G HA2 0.695 4.655 3.960 0.000 0.000 0.187 11 G HA3 0.695 4.655 3.960 0.000 0.000 0.187 11 G C -0.860 174.059 174.900 0.032 0.000 1.262 11 G CA -0.765 44.255 45.100 -0.133 0.000 0.808 11 G HN 0.117 nan 8.290 nan 0.000 0.687 12 I N 0.839 121.582 120.570 0.287 0.000 2.647 12 I HA 0.416 4.586 4.170 0.000 0.000 0.295 12 I C -1.191 175.051 176.117 0.207 0.000 1.078 12 I CA -0.689 60.748 61.300 0.228 0.000 1.048 12 I CB 2.576 40.673 38.000 0.162 0.000 1.239 12 I HN 0.082 nan 8.210 nan 0.000 0.421 13 I N 5.892 126.314 120.570 -0.247 0.000 2.404 13 I HA 0.493 4.663 4.170 0.000 0.000 0.293 13 I C -0.411 175.568 176.117 -0.230 0.000 0.992 13 I CA -0.776 60.307 61.300 -0.362 0.000 1.149 13 I CB 1.857 39.251 38.000 -1.010 0.000 1.315 13 I HN 0.148 nan 8.210 nan 0.000 0.446 14 V N 4.994 124.925 119.914 0.027 0.000 2.531 14 V HA 0.824 4.944 4.120 0.000 0.000 0.301 14 V C -0.067 176.127 176.094 0.167 0.000 1.034 14 V CA -0.568 61.785 62.300 0.087 0.000 0.865 14 V CB 1.776 33.649 31.823 0.083 0.000 0.995 14 V HN 0.895 nan 8.190 nan 0.000 0.424 15 A N 4.469 127.370 122.820 0.135 0.000 2.422 15 A HA 0.986 5.306 4.320 0.000 0.000 0.302 15 A C -0.864 176.796 177.584 0.125 0.000 1.041 15 A CA -0.542 51.585 52.037 0.149 0.000 0.708 15 A CB 2.136 21.200 19.000 0.106 0.000 1.257 15 A HN 1.657 nan 8.150 nan 0.000 0.414 16 V N 0.013 120.010 119.914 0.139 0.000 3.114 16 V HA 0.804 4.924 4.120 0.000 0.000 0.308 16 V C -0.653 175.504 176.094 0.103 0.000 1.168 16 V CA -0.661 61.704 62.300 0.107 0.000 1.015 16 V CB 1.957 33.839 31.823 0.098 0.000 1.050 16 V HN 1.030 nan 8.190 nan 0.000 0.433 17 D N 1.564 122.012 120.400 0.081 0.000 2.506 17 D HA 0.414 5.054 4.640 0.000 0.000 0.272 17 D C 0.373 176.712 176.300 0.066 0.000 1.214 17 D CA 0.153 54.195 54.000 0.070 0.000 1.067 17 D CB 1.928 42.761 40.800 0.056 0.000 1.117 17 D HN 1.161 nan 8.370 nan 0.000 0.578 18 S N -1.534 114.196 115.700 0.051 0.000 2.902 18 S HA 0.167 4.637 4.470 0.000 0.000 0.250 18 S C 0.240 174.854 174.600 0.023 0.000 1.046 18 S CA -0.849 57.376 58.200 0.042 0.000 1.069 18 S CB 0.015 63.243 63.200 0.046 0.000 0.967 18 S HN 0.542 nan 8.310 nan 0.000 0.530 19 R N 1.328 121.841 120.500 0.022 0.000 2.368 19 R HA 0.758 5.098 4.340 0.000 0.000 0.302 19 R C -0.653 175.657 176.300 0.017 0.000 1.002 19 R CA -0.149 55.956 56.100 0.007 0.000 0.929 19 R CB 1.050 31.354 30.300 0.005 0.000 1.073 19 R HN 0.382 nan 8.270 nan 0.000 0.464 20 A N 2.702 125.522 122.820 0.000 0.000 2.350 20 A HA 0.583 4.903 4.320 0.000 0.000 0.324 20 A C -0.590 176.996 177.584 0.004 0.000 1.118 20 A CA -0.606 51.438 52.037 0.013 0.000 0.783 20 A CB 1.601 20.611 19.000 0.016 0.000 1.236 20 A HN 0.858 nan 8.150 nan 0.000 0.457 21 T N -1.877 112.695 114.554 0.030 0.000 2.907 21 T HA 0.802 5.152 4.350 0.000 0.000 0.290 21 T C -0.436 174.319 174.700 0.091 0.000 1.066 21 T CA -0.180 61.951 62.100 0.050 0.000 1.012 21 T CB 1.950 70.855 68.868 0.062 0.000 1.184 21 T HN 1.883 nan 8.240 nan 0.000 0.522 22 A N 0.517 123.439 122.820 0.170 0.000 3.127 22 A HA 0.793 5.113 4.320 0.000 0.000 0.319 22 A C 0.935 178.612 177.584 0.156 0.000 1.104 22 A CA 0.179 52.319 52.037 0.172 0.000 0.802 22 A CB -0.401 18.768 19.000 0.282 0.000 1.193 22 A HN 2.286 nan 8.150 nan 0.000 0.479 23 G N 1.898 110.724 108.800 0.043 0.000 2.536 23 G HA2 -0.309 3.651 3.960 0.000 0.000 0.277 23 G HA3 -0.309 3.651 3.960 0.000 0.000 0.277 23 G C 0.592 175.570 174.900 0.130 0.000 1.155 23 G CA 0.398 45.514 45.100 0.027 0.000 0.960 23 G HN 0.654 nan 8.290 nan 0.000 0.544 24 N N 0.667 119.503 118.700 0.228 0.000 2.336 24 N HA 0.082 4.822 4.740 0.000 0.000 0.189 24 N C 0.374 176.053 175.510 0.282 0.000 1.113 24 N CA 0.374 53.606 53.050 0.303 0.000 0.858 24 N CB 0.150 38.775 38.487 0.230 0.000 0.970 24 N HN 0.555 nan 8.380 nan 0.000 0.471 25 W N 2.133 123.479 121.300 0.078 0.000 2.322 25 W HA 0.257 4.917 4.660 0.000 0.000 0.307 25 W C -0.911 175.643 176.519 0.058 0.000 1.220 25 W CA -0.441 56.935 57.345 0.051 0.000 1.210 25 W CB 0.762 30.240 29.460 0.030 0.000 1.223 25 W HN -0.389 nan 8.180 nan 0.000 0.511 26 V N 8.745 128.259 119.914 -0.666 0.000 2.387 26 V HA 0.033 4.153 4.120 0.000 0.000 0.260 26 V C 1.202 176.699 176.094 -0.995 0.000 1.054 26 V CA 0.628 62.568 62.300 -0.601 0.000 0.967 26 V CB 0.158 31.701 31.823 -0.467 0.000 1.036 26 V HN 0.788 nan 8.190 nan 0.000 0.481 27 A N 4.149 126.685 122.820 -0.474 0.000 1.930 27 A HA 0.200 4.520 4.320 0.000 0.000 0.215 27 A C 1.157 178.673 177.584 -0.114 0.000 1.176 27 A CA 1.237 53.173 52.037 -0.168 0.000 0.632 27 A CB 0.136 19.198 19.000 0.103 0.000 0.819 27 A HN 0.795 nan 8.150 nan 0.000 0.445 28 S N -2.741 112.886 115.700 -0.123 0.000 2.552 28 S HA 0.428 4.898 4.470 0.000 0.000 0.272 28 S C -0.872 173.685 174.600 -0.071 0.000 1.150 28 S CA -0.552 57.604 58.200 -0.075 0.000 0.849 28 S CB 1.120 64.311 63.200 -0.016 0.000 1.113 28 S HN 0.194 nan 8.310 nan 0.000 0.458 29 Q N 1.319 121.086 119.800 -0.055 0.000 2.189 29 Q HA 0.167 4.507 4.340 0.000 0.000 0.223 29 Q C 0.541 176.534 176.000 -0.011 0.000 0.828 29 Q CA 0.556 56.335 55.803 -0.040 0.000 0.967 29 Q CB 1.211 29.919 28.738 -0.050 0.000 1.139 29 Q HN 0.847 nan 8.270 nan 0.000 0.497 30 T N -2.609 111.942 114.554 -0.005 0.000 3.415 30 T HA 0.409 4.759 4.350 0.000 0.000 0.282 30 T C 0.121 174.829 174.700 0.014 0.000 1.007 30 T CA -0.273 61.833 62.100 0.009 0.000 0.958 30 T CB -0.016 68.857 68.868 0.008 0.000 1.171 30 T HN -0.237 nan 8.240 nan 0.000 0.500 31 V N 1.619 121.543 119.914 0.016 0.000 2.644 31 V HA 0.501 4.621 4.120 0.000 0.000 0.295 31 V C -0.073 176.035 176.094 0.023 0.000 1.053 31 V CA -0.895 61.415 62.300 0.017 0.000 0.987 31 V CB 1.428 33.261 31.823 0.018 0.000 1.006 31 V HN 0.337 nan 8.190 nan 0.000 0.472 32 K N 3.293 123.701 120.400 0.014 0.000 2.267 32 K HA 0.345 4.665 4.320 0.000 0.000 0.282 32 K C 0.414 177.018 176.600 0.006 0.000 1.078 32 K CA 0.096 56.389 56.287 0.011 0.000 0.903 32 K CB 0.536 33.027 32.500 -0.015 0.000 1.111 32 K HN 0.438 nan 8.250 nan 0.000 0.475 33 K N 1.068 121.481 120.400 0.021 0.000 2.410 33 K HA 0.163 4.483 4.320 0.000 0.000 0.200 33 K C -0.365 176.223 176.600 -0.021 0.000 1.023 33 K CA -0.022 56.272 56.287 0.011 0.000 1.149 33 K CB 0.587 33.107 32.500 0.033 0.000 0.859 33 K HN 0.167 nan 8.250 nan 0.000 0.514 34 V N 1.818 121.698 119.914 -0.056 0.000 2.540 34 V HA 0.401 4.521 4.120 0.000 0.000 0.302 34 V C -0.682 175.282 176.094 -0.218 0.000 1.035 34 V CA -0.989 61.205 62.300 -0.175 0.000 0.873 34 V CB 2.204 33.850 31.823 -0.294 0.000 0.992 34 V HN 0.134 nan 8.190 nan 0.000 0.428 35 I N 3.043 123.471 120.570 -0.237 0.000 2.474 35 I HA 0.535 4.705 4.170 0.000 0.000 0.294 35 I C -0.204 175.736 176.117 -0.296 0.000 1.005 35 I CA -0.507 60.667 61.300 -0.209 0.000 1.113 35 I CB 2.110 40.044 38.000 -0.111 0.000 1.289 35 I HN 0.699 nan 8.210 nan 0.000 0.436 36 E N 7.701 127.722 120.200 -0.297 0.000 1.936 36 E HA 0.167 4.518 4.350 0.000 0.000 0.267 36 E C 0.868 177.435 176.600 -0.056 0.000 1.076 36 E CA -0.362 55.855 56.400 -0.305 0.000 0.870 36 E CB 0.704 30.199 29.700 -0.342 0.000 1.093 36 E HN 0.531 nan 8.360 nan 0.000 0.411 37 I N 1.766 122.320 120.570 -0.027 0.000 2.208 37 I HA -0.218 3.952 4.170 0.000 0.000 0.245 37 I C 0.780 176.956 176.117 0.099 0.000 1.097 37 I CA 1.415 62.731 61.300 0.027 0.000 1.363 37 I CB -1.440 36.577 38.000 0.028 0.000 1.051 37 I HN 0.533 nan 8.210 nan 0.000 0.413 38 N N -2.250 116.571 118.700 0.202 0.000 3.227 38 N HA 0.196 4.936 4.740 0.000 0.000 0.241 38 N C -2.683 173.068 175.510 0.401 0.000 1.480 38 N CA -1.270 51.936 53.050 0.260 0.000 0.886 38 N CB 0.565 39.183 38.487 0.218 0.000 1.406 38 N HN -0.375 nan 8.380 nan 0.000 0.514 39 P HA -0.080 nan 4.420 nan 0.000 0.219 39 P C -0.254 176.747 177.300 -0.499 0.000 1.147 39 P CA 1.683 64.594 63.100 -0.315 0.000 0.821 39 P CB -0.123 31.262 31.700 -0.525 0.000 0.771 40 F N -3.432 116.626 119.950 0.179 0.000 2.772 40 F HA 0.310 4.837 4.527 0.000 0.000 0.316 40 F C 0.675 176.640 175.800 0.276 0.000 1.114 40 F CA -0.337 57.794 58.000 0.218 0.000 1.191 40 F CB 0.586 39.666 39.000 0.132 0.000 1.065 40 F HN -0.243 nan 8.300 nan 0.000 0.534 41 L N 2.391 123.880 121.223 0.443 0.000 2.406 41 L HA 0.582 4.922 4.340 0.000 0.000 0.272 41 L C -1.060 175.870 176.870 0.100 0.000 0.980 41 L CA -0.560 54.429 54.840 0.248 0.000 0.831 41 L CB 2.351 44.515 42.059 0.175 0.000 1.253 41 L HN 0.041 nan 8.230 nan 0.000 0.406 42 L N 2.708 123.934 121.223 0.006 0.000 2.333 42 L HA 0.785 5.125 4.340 0.000 0.000 0.269 42 L C 0.146 176.949 176.870 -0.111 0.000 1.010 42 L CA -0.694 54.036 54.840 -0.184 0.000 0.818 42 L CB 2.190 44.056 42.059 -0.322 0.000 1.306 42 L HN 0.615 nan 8.230 nan 0.000 0.430 43 G N -0.079 108.630 108.800 -0.151 0.000 2.617 43 G HA2 0.603 4.563 3.960 0.000 0.000 0.306 43 G HA3 0.603 4.563 3.960 0.000 0.000 0.306 43 G C -0.667 174.175 174.900 -0.097 0.000 1.360 43 G CA -0.321 44.730 45.100 -0.081 0.000 0.983 43 G HN 0.518 nan 8.290 nan 0.000 0.496 44 T N -0.557 113.966 114.554 -0.051 0.000 2.929 44 T HA 0.773 5.123 4.350 0.000 0.000 0.284 44 T C 0.065 174.760 174.700 -0.009 0.000 1.014 44 T CA -0.750 61.330 62.100 -0.033 0.000 1.051 44 T CB 1.754 70.623 68.868 0.003 0.000 1.028 44 T HN 0.353 nan 8.240 nan 0.000 0.485 45 M N 1.689 121.291 119.600 0.004 0.000 2.326 45 M HA 0.698 5.178 4.480 0.000 0.000 0.306 45 M C -0.832 175.487 176.300 0.031 0.000 1.054 45 M CA -0.841 54.469 55.300 0.018 0.000 0.922 45 M CB 2.464 35.075 32.600 0.018 0.000 1.632 45 M HN 1.001 nan 8.290 nan 0.000 0.436 46 A N 2.153 124.994 122.820 0.034 0.000 2.513 46 A HA 0.925 5.245 4.320 0.000 0.000 0.296 46 A C -0.235 177.372 177.584 0.038 0.000 1.052 46 A CA 0.177 52.241 52.037 0.044 0.000 0.714 46 A CB 1.333 20.370 19.000 0.060 0.000 1.279 46 A HN 1.176 nan 8.150 nan 0.000 0.397 47 G N 0.688 109.509 108.800 0.035 0.000 2.254 47 G HA2 0.453 4.413 3.960 0.000 0.000 0.193 47 G HA3 0.453 4.413 3.960 0.000 0.000 0.193 47 G C 0.541 175.453 174.900 0.020 0.000 1.233 47 G CA 0.093 45.209 45.100 0.026 0.000 1.290 47 G HN 2.101 nan 8.290 nan 0.000 0.517 48 G N 0.715 109.527 108.800 0.021 0.000 2.361 48 G HA2 0.613 4.573 3.960 0.000 0.000 0.260 48 G HA3 0.613 4.573 3.960 0.000 0.000 0.260 48 G C 1.232 176.149 174.900 0.030 0.000 1.261 48 G CA 1.290 46.402 45.100 0.019 0.000 0.897 48 G HN 1.817 nan 8.290 nan 0.000 0.499 49 A N 3.504 126.339 122.820 0.025 0.000 1.859 49 A HA 0.036 4.356 4.320 0.000 0.000 0.217 49 A C 2.819 180.423 177.584 0.034 0.000 1.198 49 A CA 2.664 54.718 52.037 0.029 0.000 0.629 49 A CB -0.917 18.099 19.000 0.027 0.000 0.830 49 A HN 1.313 nan 8.150 nan 0.000 0.446 50 A N -0.207 122.626 122.820 0.022 0.000 1.865 50 A HA -0.222 4.098 4.320 0.000 0.000 0.217 50 A C 1.811 179.418 177.584 0.039 0.000 1.191 50 A CA 2.074 54.119 52.037 0.015 0.000 0.623 50 A CB -0.820 18.162 19.000 -0.029 0.000 0.826 50 A HN 0.496 nan 8.150 nan 0.000 0.444 51 D N -0.314 120.115 120.400 0.048 0.000 2.106 51 D HA -0.158 4.482 4.640 0.000 0.000 0.191 51 D C 2.107 178.544 176.300 0.228 0.000 0.997 51 D CA 1.610 55.698 54.000 0.147 0.000 0.834 51 D CB -0.817 40.062 40.800 0.131 0.000 0.956 51 D HN 0.452 nan 8.370 nan 0.000 0.448 52 C N 0.450 119.835 119.300 0.141 0.000 2.413 52 C HA -0.132 4.328 4.460 0.000 0.000 0.278 52 C C 2.761 177.825 174.990 0.124 0.000 1.224 52 C CA 0.581 59.676 59.018 0.129 0.000 1.732 52 C CB -0.976 26.807 27.740 0.071 0.000 2.050 52 C HN 0.420 nan 8.230 nan 0.000 0.463 53 Q N -0.703 119.148 119.800 0.084 0.000 2.045 53 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 53 Q C 2.042 178.069 176.000 0.045 0.000 0.991 53 Q CA 2.177 58.012 55.803 0.053 0.000 0.851 53 Q CB -0.368 28.395 28.738 0.041 0.000 0.911 53 Q HN 0.741 nan 8.270 nan 0.000 0.418 54 F N -0.864 119.017 119.950 -0.116 0.000 2.069 54 F HA -0.239 4.288 4.527 0.000 0.000 0.298 54 F C 1.475 177.129 175.800 -0.245 0.000 1.113 54 F CA 1.767 59.607 58.000 -0.268 0.000 1.214 54 F CB -0.316 38.379 39.000 -0.508 0.000 0.978 54 F HN 0.172 nan 8.300 nan 0.000 0.474 55 W N 0.570 121.996 121.300 0.210 0.000 2.467 55 W HA -0.020 4.640 4.660 0.000 0.000 0.275 55 W C 2.299 178.927 176.519 0.182 0.000 1.239 55 W CA 0.762 58.201 57.345 0.157 0.000 1.266 55 W CB -0.240 29.267 29.460 0.078 0.000 1.112 55 W HN 0.031 nan 8.180 nan 0.000 0.576 56 E N -0.602 119.766 120.200 0.280 0.000 2.230 56 E HA -0.099 4.251 4.350 0.000 0.000 0.192 56 E C 1.916 178.570 176.600 0.090 0.000 0.987 56 E CA 1.247 57.751 56.400 0.174 0.000 0.841 56 E CB -0.086 29.669 29.700 0.091 0.000 0.783 56 E HN 0.133 nan 8.360 nan 0.000 0.481 57 T N 0.311 114.877 114.554 0.021 0.000 2.857 57 T HA -0.159 4.191 4.350 0.000 0.000 0.266 57 T C 1.207 175.884 174.700 -0.038 0.000 1.048 57 T CA 0.941 63.008 62.100 -0.054 0.000 1.139 57 T CB -0.291 68.495 68.868 -0.136 0.000 0.874 57 T HN 0.401 nan 8.240 nan 0.000 0.455 58 W N 1.850 123.010 121.300 -0.234 0.000 2.363 58 W HA -0.058 4.602 4.660 0.000 0.000 0.296 58 W C 1.818 178.332 176.519 -0.008 0.000 1.212 58 W CA 0.447 57.692 57.345 -0.166 0.000 1.260 58 W CB -0.586 28.785 29.460 -0.148 0.000 1.131 58 W HN 0.156 nan 8.180 nan 0.000 0.530 59 L N 1.583 122.880 121.223 0.123 0.000 2.042 59 L HA 0.021 4.361 4.340 0.000 0.000 0.210 59 L C 2.407 179.156 176.870 -0.202 0.000 1.076 59 L CA 2.744 57.522 54.840 -0.104 0.000 0.749 59 L CB -1.497 40.623 42.059 0.102 0.000 0.893 59 L HN 0.117 nan 8.230 nan 0.000 0.432 60 G N -1.460 107.274 108.800 -0.111 0.000 2.446 60 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 60 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 60 G C 1.579 176.394 174.900 -0.141 0.000 1.168 60 G CA 0.961 46.004 45.100 -0.095 0.000 0.771 60 G HN 0.495 nan 8.290 nan 0.000 0.551 61 S N 0.299 115.880 115.700 -0.199 0.000 2.399 61 S HA -0.110 4.360 4.470 0.000 0.000 0.231 61 S C 2.445 176.886 174.600 -0.265 0.000 1.022 61 S CA 1.215 59.290 58.200 -0.208 0.000 0.983 61 S CB -0.155 62.912 63.200 -0.222 0.000 0.803 61 S HN 0.340 nan 8.310 nan 0.000 0.480 62 Q N 0.308 119.847 119.800 -0.434 0.000 2.123 62 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 62 Q C 2.505 178.387 176.000 -0.197 0.000 0.966 62 Q CA 0.842 56.400 55.803 -0.407 0.000 0.845 62 Q CB -0.931 27.394 28.738 -0.689 0.000 0.907 62 Q HN 0.557 nan 8.270 nan 0.000 0.439 63 C N 0.596 119.797 119.300 -0.165 0.000 2.446 63 C HA -0.085 4.375 4.460 0.000 0.000 0.277 63 C C 2.794 177.783 174.990 -0.002 0.000 1.275 63 C CA 0.795 59.767 59.018 -0.077 0.000 1.727 63 C CB -0.736 26.964 27.740 -0.067 0.000 2.010 63 C HN 0.446 nan 8.230 nan 0.000 0.486 64 R N 0.853 121.336 120.500 -0.028 0.000 2.096 64 R HA -0.050 4.290 4.340 0.000 0.000 0.235 64 R C 1.807 178.109 176.300 0.003 0.000 1.127 64 R CA 1.537 57.636 56.100 -0.002 0.000 0.968 64 R CB -0.984 29.303 30.300 -0.022 0.000 0.861 64 R HN 0.301 nan 8.270 nan 0.000 0.440 65 L N 0.169 121.380 121.223 -0.021 0.000 2.141 65 L HA -0.097 4.243 4.340 0.000 0.000 0.209 65 L C 2.127 179.004 176.870 0.012 0.000 1.094 65 L CA 2.167 56.996 54.840 -0.017 0.000 0.763 65 L CB -1.146 40.888 42.059 -0.043 0.000 0.908 65 L HN 0.427 nan 8.230 nan 0.000 0.437 66 H N -0.335 118.699 119.070 -0.058 0.000 2.353 66 H HA -0.141 4.415 4.556 0.000 0.000 0.300 66 H C 2.060 177.370 175.328 -0.030 0.000 1.090 66 H CA 2.032 58.054 56.048 -0.044 0.000 1.327 66 H CB 0.268 30.001 29.762 -0.048 0.000 1.383 66 H HN 0.426 nan 8.280 nan 0.000 0.508 67 E N 0.042 120.300 120.200 0.097 0.000 2.150 67 E HA -0.121 4.229 4.350 0.000 0.000 0.193 67 E C 2.222 178.805 176.600 -0.028 0.000 0.985 67 E CA 1.034 57.459 56.400 0.041 0.000 0.814 67 E CB 0.061 29.806 29.700 0.075 0.000 0.752 67 E HN 0.501 nan 8.360 nan 0.000 0.466 68 L N 0.094 121.300 121.223 -0.028 0.000 2.109 68 L HA -0.110 4.230 4.340 0.000 0.000 0.207 68 L C 2.575 179.409 176.870 -0.061 0.000 1.086 68 L CA 0.877 55.696 54.840 -0.034 0.000 0.760 68 L CB -0.107 41.938 42.059 -0.023 0.000 0.910 68 L HN -0.012 nan 8.230 nan 0.000 0.437 69 R N -0.172 120.272 120.500 -0.094 0.000 2.057 69 R HA -0.081 4.259 4.340 0.000 0.000 0.229 69 R C 1.858 178.067 176.300 -0.153 0.000 1.136 69 R CA 1.058 57.089 56.100 -0.115 0.000 0.952 69 R CB 0.128 30.353 30.300 -0.126 0.000 0.848 69 R HN 0.147 nan 8.270 nan 0.000 0.430 70 E N 0.377 120.423 120.200 -0.258 0.000 2.479 70 E HA 0.018 4.368 4.350 0.000 0.000 0.193 70 E C -0.287 176.230 176.600 -0.138 0.000 1.049 70 E CA 0.095 56.347 56.400 -0.246 0.000 0.870 70 E CB 0.449 29.870 29.700 -0.465 0.000 0.944 70 E HN 0.149 nan 8.360 nan 0.000 0.492 71 K N 1.179 121.519 120.400 -0.101 0.000 3.156 71 K HA -0.239 4.081 4.320 0.000 0.000 0.266 71 K C -0.166 176.412 176.600 -0.035 0.000 0.966 71 K CA 0.972 57.228 56.287 -0.051 0.000 0.719 71 K CB -1.051 31.424 32.500 -0.041 0.000 1.333 71 K HN 0.231 nan 8.250 nan 0.000 0.468 72 E N -0.186 120.000 120.200 -0.023 0.000 2.400 72 E HA 0.220 4.570 4.350 0.000 0.000 0.285 72 E C -1.132 175.521 176.600 0.088 0.000 1.005 72 E CA -0.925 55.484 56.400 0.016 0.000 0.816 72 E CB 1.247 30.958 29.700 0.019 0.000 1.220 72 E HN 0.238 nan 8.360 nan 0.000 0.426 73 R N 3.425 123.951 120.500 0.043 0.000 2.585 73 R HA 0.180 4.520 4.340 0.000 0.000 0.275 73 R C 0.257 176.598 176.300 0.069 0.000 1.018 73 R CA 0.091 56.215 56.100 0.039 0.000 1.072 73 R CB 0.401 30.649 30.300 -0.086 0.000 0.953 73 R HN 0.566 nan 8.270 nan 0.000 0.419 74 I N 3.118 123.702 120.570 0.022 0.000 2.696 74 I HA -0.006 4.164 4.170 0.000 0.000 0.284 74 I C 0.282 176.315 176.117 -0.140 0.000 1.129 74 I CA 0.210 61.357 61.300 -0.254 0.000 1.410 74 I CB 0.900 38.622 38.000 -0.463 0.000 1.399 74 I HN 0.820 nan 8.210 nan 0.000 0.579 75 S N 5.233 120.842 115.700 -0.151 0.000 2.614 75 S HA 0.156 4.626 4.470 0.000 0.000 0.265 75 S C 0.967 175.542 174.600 -0.042 0.000 1.303 75 S CA -0.796 57.372 58.200 -0.054 0.000 1.000 75 S CB 1.665 64.848 63.200 -0.028 0.000 0.935 75 S HN 0.525 nan 8.310 nan 0.000 0.551 76 V N 1.815 121.755 119.914 0.042 0.000 2.427 76 V HA -0.091 4.029 4.120 0.000 0.000 0.248 76 V C 2.896 178.992 176.094 0.003 0.000 1.051 76 V CA 2.048 64.404 62.300 0.093 0.000 1.048 76 V CB -1.823 30.128 31.823 0.214 0.000 0.666 76 V HN 1.005 nan 8.190 nan 0.000 0.456 77 A N 0.372 123.191 122.820 -0.001 0.000 1.858 77 A HA -0.118 4.202 4.320 0.000 0.000 0.216 77 A C 2.428 179.820 177.584 -0.319 0.000 1.190 77 A CA 2.142 54.010 52.037 -0.282 0.000 0.617 77 A CB -0.864 18.117 19.000 -0.032 0.000 0.827 77 A HN 0.556 nan 8.150 nan 0.000 0.443 78 A N -0.445 122.265 122.820 -0.184 0.000 1.969 78 A HA 0.234 4.554 4.320 0.000 0.000 0.218 78 A C 2.445 179.915 177.584 -0.189 0.000 1.169 78 A CA 1.899 53.827 52.037 -0.180 0.000 0.635 78 A CB -0.851 18.039 19.000 -0.182 0.000 0.810 78 A HN 0.991 nan 8.150 nan 0.000 0.445 79 A N 0.414 123.125 122.820 -0.181 0.000 1.873 79 A HA -0.074 4.246 4.320 0.000 0.000 0.215 79 A C 2.527 180.035 177.584 -0.126 0.000 1.186 79 A CA 2.224 54.176 52.037 -0.141 0.000 0.616 79 A CB -1.017 17.927 19.000 -0.093 0.000 0.823 79 A HN 1.003 nan 8.150 nan 0.000 0.442 80 S N -0.398 115.192 115.700 -0.182 0.000 2.399 80 S HA -0.164 4.306 4.470 0.000 0.000 0.231 80 S C 1.874 176.354 174.600 -0.200 0.000 1.022 80 S CA 1.646 59.724 58.200 -0.203 0.000 0.983 80 S CB -0.291 62.687 63.200 -0.370 0.000 0.803 80 S HN 0.560 nan 8.310 nan 0.000 0.480 81 K N 0.176 120.441 120.400 -0.226 0.000 2.167 81 K HA 0.127 4.447 4.320 0.000 0.000 0.203 81 K C 1.851 178.413 176.600 -0.064 0.000 1.052 81 K CA 0.745 56.940 56.287 -0.154 0.000 0.956 81 K CB -0.138 32.267 32.500 -0.158 0.000 0.735 81 K HN 0.299 nan 8.250 nan 0.000 0.451 82 I N 1.301 121.844 120.570 -0.045 0.000 2.127 82 I HA -0.284 3.886 4.170 0.000 0.000 0.241 82 I C 2.280 178.476 176.117 0.131 0.000 1.075 82 I CA 1.128 62.452 61.300 0.039 0.000 1.334 82 I CB -0.972 37.021 38.000 -0.012 0.000 1.040 82 I HN 0.219 nan 8.210 nan 0.000 0.405 83 L N 0.475 121.758 121.223 0.100 0.000 2.017 83 L HA -0.187 4.153 4.340 0.000 0.000 0.208 83 L C 2.819 179.694 176.870 0.009 0.000 1.073 83 L CA 2.071 56.980 54.840 0.115 0.000 0.745 83 L CB -0.834 41.267 42.059 0.071 0.000 0.894 83 L HN 0.194 nan 8.230 nan 0.000 0.432 84 S N -0.436 115.246 115.700 -0.030 0.000 2.359 84 S HA -0.209 4.261 4.470 0.000 0.000 0.224 84 S C 1.879 176.478 174.600 -0.002 0.000 1.035 84 S CA 1.740 59.911 58.200 -0.048 0.000 1.018 84 S CB -0.416 62.733 63.200 -0.085 0.000 0.876 84 S HN 0.634 nan 8.310 nan 0.000 0.448 85 N N 1.439 120.147 118.700 0.014 0.000 2.270 85 N HA 0.003 4.743 4.740 0.000 0.000 0.181 85 N C 1.690 177.245 175.510 0.075 0.000 1.016 85 N CA 0.668 53.754 53.050 0.059 0.000 0.870 85 N CB -0.596 37.918 38.487 0.046 0.000 0.979 85 N HN 0.358 nan 8.380 nan 0.000 0.431 86 L N 0.722 121.962 121.223 0.028 0.000 1.988 86 L HA -0.044 4.296 4.340 0.000 0.000 0.207 86 L C 1.916 178.701 176.870 -0.143 0.000 1.071 86 L CA 1.360 56.141 54.840 -0.099 0.000 0.744 86 L CB -0.978 40.920 42.059 -0.268 0.000 0.893 86 L HN -0.084 nan 8.230 nan 0.000 0.433 87 V N -0.262 119.534 119.914 -0.197 0.000 2.380 87 V HA -0.362 3.758 4.120 0.000 0.000 0.251 87 V C 2.431 178.520 176.094 -0.009 0.000 1.063 87 V CA 2.193 64.385 62.300 -0.181 0.000 1.055 87 V CB -0.738 30.986 31.823 -0.164 0.000 0.657 87 V HN 0.593 nan 8.190 nan 0.000 0.455 88 Y N -0.026 120.228 120.300 -0.077 0.000 2.274 88 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 88 Y C 2.640 178.508 175.900 -0.054 0.000 1.145 88 Y CA 1.483 59.552 58.100 -0.053 0.000 1.203 88 Y CB 0.098 38.530 38.460 -0.047 0.000 0.984 88 Y HN 0.244 nan 8.280 nan 0.000 0.533 89 Q N -0.764 118.986 119.800 -0.083 0.000 2.226 89 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 89 Q C 1.215 177.009 176.000 -0.343 0.000 0.975 89 Q CA 1.525 57.192 55.803 -0.226 0.000 0.866 89 Q CB -0.416 28.197 28.738 -0.209 0.000 0.915 89 Q HN 0.685 nan 8.270 nan 0.000 0.440 90 Y N 0.304 120.452 120.300 -0.254 0.000 2.466 90 Y HA 0.130 4.680 4.550 0.000 0.000 0.272 90 Y C 0.690 176.469 175.900 -0.201 0.000 1.169 90 Y CA -0.322 57.648 58.100 -0.216 0.000 1.285 90 Y CB 0.350 38.670 38.460 -0.233 0.000 1.078 90 Y HN -0.142 nan 8.280 nan 0.000 0.523 91 K N 0.536 120.848 120.400 -0.147 0.000 2.504 91 K HA 0.094 4.414 4.320 0.000 0.000 0.278 91 K C 1.189 177.719 176.600 -0.116 0.000 1.025 91 K CA 1.373 57.568 56.287 -0.153 0.000 1.093 91 K CB -0.171 32.146 32.500 -0.304 0.000 0.873 91 K HN 0.544 nan 8.250 nan 0.000 0.483 92 G N 2.390 111.154 108.800 -0.059 0.000 2.234 92 G HA2 -0.321 3.639 3.960 0.000 0.000 0.235 92 G HA3 -0.321 3.639 3.960 0.000 0.000 0.235 92 G C 0.734 175.621 174.900 -0.022 0.000 0.997 92 G CA 0.286 45.360 45.100 -0.044 0.000 0.623 92 G HN 0.756 nan 8.290 nan 0.000 0.514 93 A N 0.236 123.056 122.820 0.000 0.000 2.208 93 A HA 0.555 4.875 4.320 0.000 0.000 0.209 93 A C 2.494 180.092 177.584 0.024 0.000 1.161 93 A CA 2.055 54.110 52.037 0.030 0.000 0.782 93 A CB -0.467 18.597 19.000 0.107 0.000 0.816 93 A HN 2.493 nan 8.150 nan 0.000 0.477 94 G N -1.385 107.421 108.800 0.010 0.000 2.144 94 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 94 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 94 G C 0.077 174.974 174.900 -0.006 0.000 0.988 94 G CA 0.006 45.106 45.100 0.001 0.000 0.659 94 G HN 0.364 nan 8.290 nan 0.000 0.522 95 L N 0.921 122.135 121.223 -0.015 0.000 2.483 95 L HA 0.495 4.835 4.340 0.000 0.000 0.276 95 L C 0.814 177.672 176.870 -0.021 0.000 1.213 95 L CA 0.528 55.346 54.840 -0.036 0.000 0.843 95 L CB 1.388 43.383 42.059 -0.105 0.000 1.107 95 L HN 0.224 nan 8.230 nan 0.000 0.487 96 S N 5.333 121.029 115.700 -0.007 0.000 2.789 96 S HA 0.705 5.175 4.470 0.000 0.000 0.286 96 S C -0.697 173.908 174.600 0.008 0.000 1.153 96 S CA -0.775 57.426 58.200 0.001 0.000 1.084 96 S CB 0.375 63.577 63.200 0.004 0.000 1.036 96 S HN 0.543 nan 8.310 nan 0.000 0.484 97 M N 2.960 122.558 119.600 -0.003 0.000 2.365 97 M HA 0.594 5.074 4.480 0.000 0.000 0.288 97 M C -0.575 175.705 176.300 -0.033 0.000 1.152 97 M CA -0.851 54.446 55.300 -0.005 0.000 0.948 97 M CB 1.412 34.014 32.600 0.003 0.000 1.729 97 M HN 0.534 nan 8.290 nan 0.000 0.487 98 G N 1.346 110.137 108.800 -0.014 0.000 2.533 98 G HA2 0.620 4.580 3.960 0.000 0.000 0.310 98 G HA3 0.620 4.580 3.960 0.000 0.000 0.310 98 G C -1.318 173.550 174.900 -0.054 0.000 1.266 98 G CA -0.324 44.762 45.100 -0.023 0.000 0.967 98 G HN 0.746 nan 8.290 nan 0.000 0.493 99 T N 1.820 116.261 114.554 -0.189 0.000 2.916 99 T HA 0.722 5.072 4.350 0.000 0.000 0.292 99 T C -0.432 174.179 174.700 -0.148 0.000 1.055 99 T CA -0.509 61.514 62.100 -0.128 0.000 1.009 99 T CB 1.281 70.085 68.868 -0.107 0.000 1.118 99 T HN 0.372 nan 8.240 nan 0.000 0.497 100 M N 3.985 123.560 119.600 -0.042 0.000 2.263 100 M HA 0.502 4.982 4.480 0.000 0.000 0.295 100 M C -1.265 175.051 176.300 0.027 0.000 1.028 100 M CA -0.856 54.448 55.300 0.007 0.000 0.921 100 M CB 1.985 34.634 32.600 0.082 0.000 1.601 100 M HN 0.309 nan 8.290 nan 0.000 0.440 101 I N 3.181 123.792 120.570 0.068 0.000 2.354 101 I HA 0.361 4.531 4.170 0.000 0.000 0.286 101 I C -0.718 175.484 176.117 0.142 0.000 1.007 101 I CA -0.446 60.905 61.300 0.085 0.000 1.167 101 I CB 0.790 38.838 38.000 0.080 0.000 1.320 101 I HN 0.715 nan 8.210 nan 0.000 0.458 102 C N 4.765 124.129 119.300 0.105 0.000 2.408 102 C HA 0.988 5.448 4.460 0.000 0.000 0.321 102 C C 0.720 175.798 174.990 0.147 0.000 1.245 102 C CA -0.487 58.608 59.018 0.127 0.000 1.523 102 C CB 0.869 28.672 27.740 0.105 0.000 2.178 102 C HN 1.015 nan 8.230 nan 0.000 0.488 103 G N 0.756 109.659 108.800 0.172 0.000 2.554 103 G HA2 0.626 4.586 3.960 0.000 0.000 0.306 103 G HA3 0.626 4.586 3.960 0.000 0.000 0.306 103 G C -2.511 172.529 174.900 0.234 0.000 1.320 103 G CA -0.255 44.986 45.100 0.234 0.000 0.800 103 G HN 0.506 nan 8.290 nan 0.000 0.481 104 Y N -0.352 120.066 120.300 0.197 0.000 2.524 104 Y HA 0.662 5.212 4.550 0.000 0.000 0.347 104 Y C 0.909 176.852 175.900 0.071 0.000 1.005 104 Y CA 0.313 58.503 58.100 0.150 0.000 1.025 104 Y CB 2.519 41.095 38.460 0.193 0.000 1.275 104 Y HN 1.045 nan 8.280 nan 0.000 0.460 105 T N -1.899 112.907 114.554 0.421 0.000 3.466 105 T HA 0.151 4.501 4.350 0.000 0.000 0.129 105 T C 0.562 175.409 174.700 0.246 0.000 0.752 105 T CA 0.447 62.661 62.100 0.191 0.000 0.777 105 T CB 0.159 69.068 68.868 0.069 0.000 1.036 105 T HN 0.549 nan 8.240 nan 0.000 0.252 106 E N 1.345 121.575 120.200 0.050 0.000 3.909 106 E HA -0.227 4.123 4.350 0.000 0.000 0.255 106 E C 1.104 177.678 176.600 -0.045 0.000 0.691 106 E CA 1.742 58.155 56.400 0.022 0.000 1.031 106 E CB -2.006 27.718 29.700 0.041 0.000 1.563 106 E HN 1.513 nan 8.360 nan 0.000 0.416 107 G N 0.240 108.981 108.800 -0.097 0.000 2.693 107 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 107 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 107 G C -2.653 171.772 174.900 -0.791 0.000 1.354 107 G CA -0.433 44.426 45.100 -0.400 0.000 0.873 107 G HN 0.083 nan 8.290 nan 0.000 0.562 108 P HA 0.389 nan 4.420 nan 0.000 0.267 108 P C -0.164 177.029 177.300 -0.178 0.000 1.209 108 P CA 0.631 63.422 63.100 -0.516 0.000 0.763 108 P CB 0.911 32.470 31.700 -0.235 0.000 0.816 109 T N 4.422 118.929 114.554 -0.079 0.000 2.916 109 T HA 0.616 4.966 4.350 0.000 0.000 0.298 109 T C -0.278 174.449 174.700 0.046 0.000 1.031 109 T CA -0.346 61.746 62.100 -0.014 0.000 0.993 109 T CB 0.805 69.690 68.868 0.027 0.000 1.045 109 T HN 0.144 nan 8.240 nan 0.000 0.454 110 I N 2.711 123.283 120.570 0.002 0.000 2.466 110 I HA 0.465 4.635 4.170 0.000 0.000 0.289 110 I C -1.440 174.672 176.117 -0.007 0.000 1.026 110 I CA -0.927 60.433 61.300 0.100 0.000 1.078 110 I CB 1.797 39.932 38.000 0.226 0.000 1.249 110 I HN 0.571 nan 8.210 nan 0.000 0.429 111 Y N 5.064 125.454 120.300 0.150 0.000 2.350 111 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 111 Y C -0.566 175.288 175.900 -0.078 0.000 0.961 111 Y CA -0.679 57.464 58.100 0.072 0.000 1.100 111 Y CB 1.861 40.336 38.460 0.024 0.000 1.179 111 Y HN 0.425 nan 8.280 nan 0.000 0.454 112 Y N 3.623 123.751 120.300 -0.286 0.000 2.327 112 Y HA 0.676 5.226 4.550 0.000 0.000 0.336 112 Y C -1.353 174.432 175.900 -0.192 0.000 1.035 112 Y CA -0.880 56.903 58.100 -0.529 0.000 1.165 112 Y CB 0.801 38.479 38.460 -1.304 0.000 1.181 112 Y HN 0.353 nan 8.280 nan 0.000 0.494 113 V N 7.176 126.625 119.914 -0.776 0.000 2.569 113 V HA 0.329 4.449 4.120 0.000 0.000 0.301 113 V C -1.171 174.526 176.094 -0.662 0.000 1.044 113 V CA -0.705 61.260 62.300 -0.559 0.000 0.874 113 V CB 1.746 33.420 31.823 -0.249 0.000 1.002 113 V HN 0.884 nan 8.190 nan 0.000 0.424 114 D N 2.247 122.338 120.400 -0.516 0.000 2.493 114 D HA 0.346 4.986 4.640 0.000 0.000 0.239 114 D C 1.001 177.226 176.300 -0.126 0.000 1.049 114 D CA -0.094 53.726 54.000 -0.300 0.000 1.008 114 D CB 1.659 42.342 40.800 -0.195 0.000 1.398 114 D HN 0.349 nan 8.370 nan 0.000 0.513 115 S N -0.576 115.080 115.700 -0.074 0.000 2.500 115 S HA -0.156 4.314 4.470 0.000 0.000 0.239 115 S C 0.738 175.335 174.600 -0.004 0.000 0.989 115 S CA 0.686 58.857 58.200 -0.048 0.000 0.951 115 S CB -0.391 62.783 63.200 -0.042 0.000 0.759 115 S HN 0.469 nan 8.310 nan 0.000 0.523 116 D N 1.417 121.829 120.400 0.020 0.000 2.347 116 D HA 0.215 4.855 4.640 0.000 0.000 0.215 116 D C 1.610 177.974 176.300 0.107 0.000 0.976 116 D CA 1.007 55.042 54.000 0.059 0.000 0.884 116 D CB -0.218 40.625 40.800 0.071 0.000 0.915 116 D HN 0.612 nan 8.370 nan 0.000 0.526 117 G N -0.120 108.729 108.800 0.081 0.000 2.176 117 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 117 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 117 G C 0.501 175.414 174.900 0.023 0.000 0.986 117 G CA 0.158 45.326 45.100 0.113 0.000 0.643 117 G HN 0.280 nan 8.290 nan 0.000 0.522 118 T N 0.857 115.429 114.554 0.030 0.000 2.870 118 T HA 0.469 4.819 4.350 0.000 0.000 0.300 118 T C 0.384 175.088 174.700 0.007 0.000 0.989 118 T CA 0.524 62.659 62.100 0.058 0.000 1.139 118 T CB 1.209 70.180 68.868 0.171 0.000 0.920 118 T HN 0.576 nan 8.240 nan 0.000 0.537 119 R N 3.494 124.024 120.500 0.049 0.000 2.483 119 R HA 0.579 4.919 4.340 0.000 0.000 0.303 119 R C -1.705 174.706 176.300 0.186 0.000 0.987 119 R CA -0.596 55.541 56.100 0.061 0.000 0.881 119 R CB 0.600 30.900 30.300 0.001 0.000 1.177 119 R HN 0.559 nan 8.270 nan 0.000 0.451 120 L N 3.811 125.192 121.223 0.263 0.000 2.410 120 L HA 0.506 4.846 4.340 0.000 0.000 0.270 120 L C -0.630 176.424 176.870 0.307 0.000 0.983 120 L CA -0.956 54.064 54.840 0.299 0.000 0.822 120 L CB 2.275 44.529 42.059 0.325 0.000 1.285 120 L HN 0.535 nan 8.230 nan 0.000 0.409 121 K N 1.546 122.055 120.400 0.182 0.000 2.205 121 K HA 0.777 5.097 4.320 0.000 0.000 0.279 121 K C -0.233 176.454 176.600 0.145 0.000 1.027 121 K CA -0.179 56.019 56.287 -0.149 0.000 0.932 121 K CB 1.497 33.774 32.500 -0.372 0.000 1.032 121 K HN 0.784 nan 8.250 nan 0.000 0.466 122 G N 1.891 110.804 108.800 0.188 0.000 2.559 122 G HA2 0.125 4.085 3.960 0.000 0.000 0.291 122 G HA3 0.125 4.085 3.960 0.000 0.000 0.291 122 G C -0.839 174.008 174.900 -0.089 0.000 1.424 122 G CA -0.581 44.498 45.100 -0.035 0.000 0.786 122 G HN 0.600 nan 8.290 nan 0.000 0.485 123 D N -0.822 119.475 120.400 -0.172 0.000 2.301 123 D HA 0.168 4.808 4.640 0.000 0.000 0.206 123 D C 0.755 177.008 176.300 -0.078 0.000 0.979 123 D CA 1.039 55.031 54.000 -0.013 0.000 0.874 123 D CB 0.827 41.685 40.800 0.097 0.000 0.968 123 D HN 0.284 nan 8.370 nan 0.000 0.510 124 I N 0.059 120.418 120.570 -0.352 0.000 2.569 124 I HA 0.346 4.516 4.170 0.000 0.000 0.290 124 I C -1.263 174.576 176.117 -0.464 0.000 1.088 124 I CA -0.676 60.466 61.300 -0.264 0.000 1.047 124 I CB 2.156 39.991 38.000 -0.275 0.000 1.237 124 I HN -0.316 nan 8.210 nan 0.000 0.421 125 F N 4.025 124.047 119.950 0.121 0.000 2.608 125 F HA 0.500 5.027 4.527 0.000 0.000 0.309 125 F C -0.631 175.130 175.800 -0.066 0.000 1.103 125 F CA -0.605 57.452 58.000 0.096 0.000 0.954 125 F CB 2.046 41.115 39.000 0.116 0.000 1.267 125 F HN 0.303 nan 8.300 nan 0.000 0.444 126 C N 2.952 122.194 119.300 -0.096 0.000 2.396 126 C HA 0.850 5.310 4.460 0.000 0.000 0.321 126 C C -0.648 174.276 174.990 -0.109 0.000 1.233 126 C CA -0.881 57.914 59.018 -0.372 0.000 1.440 126 C CB 1.193 28.223 27.740 -1.184 0.000 2.110 126 C HN 0.553 nan 8.230 nan 0.000 0.473 127 V N 3.031 122.957 119.914 0.020 0.000 2.735 127 V HA 1.013 5.133 4.120 0.000 0.000 0.310 127 V C 0.358 176.504 176.094 0.085 0.000 1.061 127 V CA 0.524 62.888 62.300 0.106 0.000 0.913 127 V CB 1.523 33.465 31.823 0.198 0.000 1.005 127 V HN 1.429 nan 8.190 nan 0.000 0.428 128 G N 2.682 111.542 108.800 0.101 0.000 2.479 128 G HA2 0.034 3.994 3.960 0.000 0.000 0.686 128 G HA3 0.034 3.994 3.960 0.000 0.000 0.686 128 G C 0.551 175.515 174.900 0.108 0.000 1.295 128 G CA 0.098 45.256 45.100 0.096 0.000 0.922 128 G HN 1.398 nan 8.290 nan 0.000 0.582 129 S N -1.139 114.638 115.700 0.129 0.000 2.419 129 S HA 0.052 4.522 4.470 0.000 0.000 0.235 129 S C 2.176 176.909 174.600 0.221 0.000 1.019 129 S CA 2.154 60.458 58.200 0.172 0.000 0.982 129 S CB -0.116 63.224 63.200 0.232 0.000 0.789 129 S HN 2.126 nan 8.310 nan 0.000 0.490 130 G N 1.440 110.375 108.800 0.225 0.000 3.189 130 G HA2 0.165 4.125 3.960 0.000 0.000 0.225 130 G HA3 0.165 4.125 3.960 0.000 0.000 0.225 130 G C 1.277 176.305 174.900 0.214 0.000 1.159 130 G CA 0.186 45.496 45.100 0.350 0.000 0.763 130 G HN 0.724 nan 8.290 nan 0.000 0.549 131 Q N 1.045 120.896 119.800 0.084 0.000 2.096 131 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 131 Q C 2.252 178.234 176.000 -0.031 0.000 0.993 131 Q CA 2.430 58.216 55.803 -0.029 0.000 0.862 131 Q CB -1.419 27.316 28.738 -0.005 0.000 0.915 131 Q HN 0.361 nan 8.270 nan 0.000 0.416 132 T N -1.587 112.955 114.554 -0.020 0.000 2.788 132 T HA -0.145 4.205 4.350 0.000 0.000 0.268 132 T C 1.498 176.141 174.700 -0.096 0.000 1.044 132 T CA 1.257 63.330 62.100 -0.045 0.000 1.139 132 T CB -0.524 68.170 68.868 -0.289 0.000 0.867 132 T HN 0.316 nan 8.240 nan 0.000 0.454 133 F N 2.398 122.396 119.950 0.080 0.000 2.186 133 F HA 0.273 4.800 4.527 0.000 0.000 0.299 133 F C 2.968 178.795 175.800 0.046 0.000 1.090 133 F CA 0.399 58.437 58.000 0.063 0.000 1.307 133 F CB -1.137 37.897 39.000 0.056 0.000 1.019 133 F HN 0.288 nan 8.300 nan 0.000 0.489 134 A N -0.926 121.995 122.820 0.169 0.000 1.898 134 A HA -0.186 4.134 4.320 0.000 0.000 0.216 134 A C 2.082 179.682 177.584 0.026 0.000 1.181 134 A CA 1.214 53.279 52.037 0.047 0.000 0.620 134 A CB -1.448 17.521 19.000 -0.052 0.000 0.819 134 A HN 0.449 nan 8.150 nan 0.000 0.442 135 Y N 0.099 120.407 120.300 0.013 0.000 2.207 135 Y HA -0.210 4.340 4.550 0.000 0.000 0.287 135 Y C 2.770 178.648 175.900 -0.036 0.000 1.156 135 Y CA 0.584 58.664 58.100 -0.033 0.000 1.182 135 Y CB -0.398 38.031 38.460 -0.052 0.000 0.979 135 Y HN 0.416 nan 8.280 nan 0.000 0.521 136 G N -0.605 108.288 108.800 0.155 0.000 2.446 136 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 136 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 136 G C 1.675 176.606 174.900 0.051 0.000 1.168 136 G CA 1.451 46.602 45.100 0.085 0.000 0.771 136 G HN 0.265 nan 8.290 nan 0.000 0.551 137 V N 0.490 120.432 119.914 0.047 0.000 2.302 137 V HA -0.043 4.077 4.120 0.000 0.000 0.243 137 V C 2.623 178.703 176.094 -0.024 0.000 1.036 137 V CA 1.461 63.760 62.300 -0.001 0.000 1.020 137 V CB -0.422 31.392 31.823 -0.014 0.000 0.657 137 V HN 0.338 nan 8.190 nan 0.000 0.453 138 L N 0.505 121.711 121.223 -0.029 0.000 2.012 138 L HA -0.200 4.140 4.340 0.000 0.000 0.210 138 L C 2.115 178.950 176.870 -0.059 0.000 1.073 138 L CA 2.162 56.948 54.840 -0.090 0.000 0.748 138 L CB -0.970 41.018 42.059 -0.117 0.000 0.891 138 L HN 0.308 nan 8.230 nan 0.000 0.431 139 D N -0.723 119.677 120.400 0.000 0.000 2.144 139 D HA -0.118 4.522 4.640 0.000 0.000 0.199 139 D C 2.020 178.329 176.300 0.015 0.000 0.984 139 D CA 1.524 55.523 54.000 -0.000 0.000 0.834 139 D CB -0.076 40.722 40.800 -0.003 0.000 0.955 139 D HN 0.581 nan 8.370 nan 0.000 0.465 140 S N -0.678 115.024 115.700 0.004 0.000 2.660 140 S HA 0.147 4.617 4.470 0.000 0.000 0.227 140 S C 0.887 175.483 174.600 -0.006 0.000 0.948 140 S CA -0.271 57.929 58.200 0.000 0.000 0.948 140 S CB 0.084 63.280 63.200 -0.007 0.000 0.779 140 S HN 0.122 nan 8.310 nan 0.000 0.487 141 N N -0.319 118.377 118.700 -0.006 0.000 1.986 141 N HA 0.090 4.830 4.740 0.000 0.000 0.227 141 N C -1.068 174.416 175.510 -0.044 0.000 1.387 141 N CA -0.168 52.865 53.050 -0.029 0.000 0.810 141 N CB 0.649 39.111 38.487 -0.041 0.000 1.140 141 N HN 0.519 nan 8.380 nan 0.000 0.504 142 Y N 2.357 122.567 120.300 -0.150 0.000 2.319 142 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 142 Y C -0.552 175.304 175.900 -0.073 0.000 1.133 142 Y CA 0.355 58.342 58.100 -0.189 0.000 1.265 142 Y CB 0.614 38.922 38.460 -0.253 0.000 1.218 142 Y HN -0.264 nan 8.280 nan 0.000 0.508 143 K N 5.710 125.586 120.400 -0.874 0.000 2.498 143 K HA 0.077 4.397 4.320 0.000 0.000 0.254 143 K C -0.319 175.831 176.600 -0.750 0.000 0.933 143 K CA -0.685 55.264 56.287 -0.563 0.000 0.806 143 K CB 0.693 33.057 32.500 -0.226 0.000 1.301 143 K HN 0.840 nan 8.250 nan 0.000 0.432 144 W N 3.342 124.372 121.300 -0.451 0.000 2.392 144 W HA -0.088 4.572 4.660 0.000 0.000 0.279 144 W C -0.579 175.946 176.519 0.010 0.000 1.225 144 W CA 1.425 58.685 57.345 -0.142 0.000 1.233 144 W CB 0.507 29.986 29.460 0.032 0.000 1.122 144 W HN 0.548 nan 8.180 nan 0.000 0.561 145 D N 2.013 122.443 120.400 0.050 0.000 2.690 145 D HA 0.070 4.710 4.640 0.000 0.000 0.236 145 D C -0.097 176.215 176.300 0.019 0.000 1.218 145 D CA 0.123 54.157 54.000 0.056 0.000 0.829 145 D CB 0.025 40.892 40.800 0.113 0.000 1.009 145 D HN -0.033 nan 8.370 nan 0.000 0.482 146 L N 1.116 122.345 121.223 0.010 0.000 2.418 146 L HA 0.088 4.428 4.340 0.000 0.000 0.265 146 L C 1.110 178.066 176.870 0.143 0.000 1.143 146 L CA -0.276 54.562 54.840 -0.003 0.000 0.809 146 L CB 1.115 43.072 42.059 -0.169 0.000 1.124 146 L HN -0.033 nan 8.230 nan 0.000 0.456 147 S N 1.001 116.742 115.700 0.069 0.000 2.592 147 S HA 0.232 4.702 4.470 0.000 0.000 0.271 147 S C 1.312 175.993 174.600 0.136 0.000 1.326 147 S CA -0.821 57.444 58.200 0.108 0.000 1.024 147 S CB 1.024 64.246 63.200 0.037 0.000 0.921 147 S HN 0.339 nan 8.310 nan 0.000 0.527 148 V N 1.735 121.765 119.914 0.193 0.000 2.370 148 V HA -0.229 3.891 4.120 0.000 0.000 0.252 148 V C 2.744 178.783 176.094 -0.093 0.000 1.068 148 V CA 2.498 64.853 62.300 0.092 0.000 1.061 148 V CB -1.128 30.725 31.823 0.050 0.000 0.656 148 V HN 1.047 nan 8.190 nan 0.000 0.455 149 E N -0.367 119.804 120.200 -0.047 0.000 2.047 149 E HA -0.241 4.109 4.350 0.000 0.000 0.191 149 E C 1.925 178.488 176.600 -0.062 0.000 0.987 149 E CA 1.483 57.842 56.400 -0.069 0.000 0.799 149 E CB -0.048 29.628 29.700 -0.040 0.000 0.752 149 E HN 0.604 nan 8.360 nan 0.000 0.449 150 D N 0.025 120.393 120.400 -0.054 0.000 2.117 150 D HA -0.097 4.543 4.640 0.000 0.000 0.198 150 D C 1.767 178.038 176.300 -0.048 0.000 0.982 150 D CA 1.204 55.183 54.000 -0.034 0.000 0.828 150 D CB -0.288 40.481 40.800 -0.052 0.000 0.967 150 D HN 0.243 nan 8.370 nan 0.000 0.464 151 A N 0.814 123.520 122.820 -0.190 0.000 1.877 151 A HA -0.138 4.182 4.320 0.000 0.000 0.216 151 A C 2.386 179.902 177.584 -0.113 0.000 1.186 151 A CA 0.954 52.819 52.037 -0.285 0.000 0.620 151 A CB -0.906 17.436 19.000 -1.097 0.000 0.822 151 A HN 0.215 nan 8.150 nan 0.000 0.443 152 L N -2.127 118.974 121.223 -0.203 0.000 2.079 152 L HA -0.233 4.107 4.340 0.000 0.000 0.210 152 L C 2.602 179.417 176.870 -0.091 0.000 1.081 152 L CA 1.998 56.727 54.840 -0.184 0.000 0.752 152 L CB -0.501 41.379 42.059 -0.299 0.000 0.896 152 L HN 0.669 nan 8.230 nan 0.000 0.433 153 Y N -0.173 120.042 120.300 -0.143 0.000 2.220 153 Y HA -0.253 4.297 4.550 0.000 0.000 0.291 153 Y C 2.338 178.193 175.900 -0.076 0.000 1.129 153 Y CA 1.261 59.290 58.100 -0.118 0.000 1.161 153 Y CB 0.016 38.408 38.460 -0.113 0.000 0.997 153 Y HN 0.030 nan 8.280 nan 0.000 0.522 154 L N 0.635 121.817 121.223 -0.070 0.000 1.989 154 L HA -0.071 4.269 4.340 0.000 0.000 0.211 154 L C 2.475 179.273 176.870 -0.120 0.000 1.071 154 L CA 2.414 57.175 54.840 -0.131 0.000 0.749 154 L CB -1.460 40.539 42.059 -0.100 0.000 0.890 154 L HN 0.340 nan 8.230 nan 0.000 0.431 155 G N -0.813 108.026 108.800 0.066 0.000 2.476 155 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 155 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 155 G C 1.748 176.628 174.900 -0.032 0.000 1.164 155 G CA 0.985 46.172 45.100 0.146 0.000 0.768 155 G HN 0.442 nan 8.290 nan 0.000 0.560 156 K N 0.196 120.505 120.400 -0.152 0.000 2.057 156 K HA -0.111 4.209 4.320 0.000 0.000 0.207 156 K C 2.594 179.040 176.600 -0.258 0.000 1.049 156 K CA 1.230 57.387 56.287 -0.217 0.000 0.931 156 K CB -0.091 32.208 32.500 -0.334 0.000 0.714 156 K HN 0.169 nan 8.250 nan 0.000 0.440 157 R N 0.621 120.862 120.500 -0.432 0.000 2.148 157 R HA 0.042 4.382 4.340 0.000 0.000 0.223 157 R C 1.968 178.182 176.300 -0.143 0.000 1.088 157 R CA 1.626 57.502 56.100 -0.374 0.000 0.985 157 R CB -0.400 29.534 30.300 -0.611 0.000 0.880 157 R HN 0.076 nan 8.270 nan 0.000 0.451 158 S N 0.283 115.917 115.700 -0.110 0.000 2.371 158 S HA -0.008 4.462 4.470 0.000 0.000 0.224 158 S C 1.673 176.287 174.600 0.023 0.000 1.029 158 S CA 1.006 59.190 58.200 -0.028 0.000 0.978 158 S CB -0.133 63.050 63.200 -0.027 0.000 0.833 158 S HN 0.190 nan 8.310 nan 0.000 0.466 159 I N 1.467 122.046 120.570 0.014 0.000 2.315 159 I HA -0.070 4.100 4.170 0.000 0.000 0.248 159 I C 2.195 178.344 176.117 0.054 0.000 1.117 159 I CA 0.830 62.155 61.300 0.041 0.000 1.404 159 I CB -1.269 36.756 38.000 0.041 0.000 1.071 159 I HN 0.267 nan 8.210 nan 0.000 0.419 160 L N 1.541 122.791 121.223 0.045 0.000 2.046 160 L HA -0.115 4.225 4.340 0.000 0.000 0.208 160 L C 2.605 179.593 176.870 0.198 0.000 1.077 160 L CA 2.137 57.033 54.840 0.094 0.000 0.747 160 L CB -0.880 41.237 42.059 0.096 0.000 0.896 160 L HN 0.177 nan 8.230 nan 0.000 0.432 161 A N -0.286 122.667 122.820 0.221 0.000 1.865 161 A HA -0.193 4.127 4.320 0.000 0.000 0.217 161 A C 2.478 180.167 177.584 0.176 0.000 1.191 161 A CA 2.306 54.511 52.037 0.279 0.000 0.623 161 A CB -1.366 17.732 19.000 0.163 0.000 0.826 161 A HN 0.598 nan 8.150 nan 0.000 0.444 162 A N -0.336 122.563 122.820 0.132 0.000 1.902 162 A HA 0.142 4.462 4.320 0.000 0.000 0.217 162 A C 2.505 180.065 177.584 -0.040 0.000 1.181 162 A CA 2.224 54.312 52.037 0.084 0.000 0.623 162 A CB -1.054 18.042 19.000 0.160 0.000 0.818 162 A HN 1.177 nan 8.150 nan 0.000 0.443 163 A N -1.224 121.599 122.820 0.004 0.000 1.972 163 A HA -0.159 4.161 4.320 0.000 0.000 0.219 163 A C 2.009 179.529 177.584 -0.107 0.000 1.169 163 A CA 2.151 54.162 52.037 -0.043 0.000 0.635 163 A CB -0.735 18.254 19.000 -0.019 0.000 0.810 163 A HN 0.763 nan 8.150 nan 0.000 0.446 164 H N -0.672 118.283 119.070 -0.192 0.000 2.307 164 H HA 0.077 4.633 4.556 0.000 0.000 0.303 164 H C 2.158 177.294 175.328 -0.320 0.000 1.073 164 H CA 1.639 57.522 56.048 -0.276 0.000 1.338 164 H CB 0.041 29.696 29.762 -0.178 0.000 1.389 164 H HN 0.209 nan 8.280 nan 0.000 0.503 165 R N 0.360 120.560 120.500 -0.501 0.000 2.161 165 R HA 0.030 4.370 4.340 0.000 0.000 0.213 165 R C -0.089 175.672 176.300 -0.899 0.000 1.055 165 R CA 0.489 56.094 56.100 -0.825 0.000 0.996 165 R CB -0.372 29.252 30.300 -1.127 0.000 0.901 165 R HN 0.367 nan 8.270 nan 0.000 0.456 166 D N 0.244 120.199 120.400 -0.742 0.000 2.313 166 D HA 0.224 4.864 4.640 0.000 0.000 0.239 166 D C 0.756 176.878 176.300 -0.297 0.000 1.142 166 D CA -0.112 53.670 54.000 -0.363 0.000 0.847 166 D CB 1.563 42.338 40.800 -0.042 0.000 1.082 166 D HN 0.041 nan 8.370 nan 0.000 0.480 167 A N 3.806 126.391 122.820 -0.391 0.000 2.024 167 A HA -0.196 4.124 4.320 0.000 0.000 0.220 167 A C 0.987 178.271 177.584 -0.501 0.000 1.164 167 A CA 1.151 52.877 52.037 -0.517 0.000 0.643 167 A CB -0.562 18.006 19.000 -0.721 0.000 0.806 167 A HN 0.675 nan 8.150 nan 0.000 0.451 168 Y N -0.078 120.210 120.300 -0.020 0.000 2.493 168 Y HA 0.379 4.929 4.550 0.000 0.000 0.275 168 Y C 0.649 176.545 175.900 -0.005 0.000 1.183 168 Y CA -0.551 57.545 58.100 -0.005 0.000 1.258 168 Y CB -0.161 38.315 38.460 0.026 0.000 1.108 168 Y HN 0.080 nan 8.280 nan 0.000 0.521 169 S N -0.747 114.983 115.700 0.050 0.000 2.542 169 S HA 0.860 5.330 4.470 0.000 0.000 0.293 169 S C 0.256 174.842 174.600 -0.023 0.000 1.089 169 S CA -0.215 58.006 58.200 0.035 0.000 0.961 169 S CB 2.114 65.343 63.200 0.049 0.000 1.062 169 S HN 0.503 nan 8.310 nan 0.000 0.483 170 G N 0.088 108.882 108.800 -0.009 0.000 2.368 170 G HA2 0.515 4.475 3.960 0.000 0.000 0.269 170 G HA3 0.515 4.475 3.960 0.000 0.000 0.269 170 G C 0.194 175.086 174.900 -0.015 0.000 1.291 170 G CA 0.314 45.395 45.100 -0.032 0.000 0.903 170 G HN 1.735 nan 8.290 nan 0.000 0.483 171 G N -0.774 108.009 108.800 -0.028 0.000 3.675 171 G HA2 0.303 4.263 3.960 0.000 0.000 0.275 171 G HA3 0.303 4.263 3.960 0.000 0.000 0.275 171 G C 0.778 175.684 174.900 0.010 0.000 1.648 171 G CA 1.699 46.791 45.100 -0.013 0.000 1.093 171 G HN 2.735 nan 8.290 nan 0.000 0.617 172 S N -1.312 114.408 115.700 0.034 0.000 2.685 172 S HA 0.781 5.251 4.470 0.000 0.000 0.282 172 S C -0.943 173.710 174.600 0.089 0.000 1.159 172 S CA -0.037 58.201 58.200 0.062 0.000 0.833 172 S CB 2.348 65.584 63.200 0.060 0.000 1.151 172 S HN 1.521 nan 8.310 nan 0.000 0.485 173 V N 2.140 122.135 119.914 0.134 0.000 2.459 173 V HA 0.549 4.669 4.120 0.000 0.000 0.295 173 V C -0.817 175.415 176.094 0.229 0.000 1.029 173 V CA -0.779 61.615 62.300 0.156 0.000 0.874 173 V CB 1.383 33.280 31.823 0.123 0.000 0.985 173 V HN 0.860 nan 8.190 nan 0.000 0.438 174 N N 4.427 123.263 118.700 0.227 0.000 2.446 174 N HA 0.564 5.304 4.740 0.000 0.000 0.265 174 N C -1.006 174.693 175.510 0.314 0.000 0.975 174 N CA -0.298 52.935 53.050 0.305 0.000 0.928 174 N CB 2.303 41.001 38.487 0.352 0.000 1.160 174 N HN 0.569 nan 8.380 nan 0.000 0.495 175 L N 2.388 123.740 121.223 0.215 0.000 2.344 175 L HA 0.531 4.871 4.340 0.000 0.000 0.272 175 L C -1.081 175.876 176.870 0.145 0.000 1.035 175 L CA -0.695 54.257 54.840 0.187 0.000 0.807 175 L CB 0.910 43.031 42.059 0.104 0.000 1.237 175 L HN 0.452 nan 8.230 nan 0.000 0.442 176 Y N 0.332 120.789 120.300 0.263 0.000 2.544 176 Y HA 0.364 4.914 4.550 0.000 0.000 0.342 176 Y C -0.648 175.474 175.900 0.370 0.000 1.062 176 Y CA -0.751 57.557 58.100 0.347 0.000 1.023 176 Y CB 1.796 40.392 38.460 0.228 0.000 1.308 176 Y HN 0.461 nan 8.280 nan 0.000 0.457 177 H N 1.663 121.041 119.070 0.512 0.000 2.589 177 H HA 0.780 5.336 4.556 0.000 0.000 0.351 177 H C -1.935 173.620 175.328 0.379 0.000 1.074 177 H CA -0.939 55.337 56.048 0.381 0.000 1.203 177 H CB 1.600 31.601 29.762 0.399 0.000 1.558 177 H HN 0.494 nan 8.280 nan 0.000 0.522 178 V N 5.202 125.301 119.914 0.308 0.000 2.409 178 V HA 0.270 4.390 4.120 0.000 0.000 0.291 178 V C 0.271 176.414 176.094 0.081 0.000 1.020 178 V CA -0.465 61.953 62.300 0.197 0.000 0.848 178 V CB 1.310 33.317 31.823 0.306 0.000 0.990 178 V HN 0.934 nan 8.190 nan 0.000 0.430 179 T N 0.124 114.668 114.554 -0.018 0.000 2.858 179 T HA 0.435 4.785 4.350 0.000 0.000 0.285 179 T C 0.582 175.146 174.700 -0.227 0.000 1.052 179 T CA -0.587 61.489 62.100 -0.041 0.000 1.009 179 T CB 1.888 70.632 68.868 -0.207 0.000 1.241 179 T HN 0.525 nan 8.240 nan 0.000 0.542 180 E N 0.020 119.752 120.200 -0.780 0.000 2.526 180 E HA -0.012 4.338 4.350 0.000 0.000 0.198 180 E C -0.164 176.276 176.600 -0.266 0.000 1.091 180 E CA 0.245 55.962 56.400 -1.139 0.000 0.880 180 E CB 0.089 29.054 29.700 -1.226 0.000 0.873 180 E HN 0.449 nan 8.360 nan 0.000 0.527 184 W N -0.107 121.137 121.300 -0.094 0.000 2.283 184 W HA 0.774 5.434 4.660 0.000 0.000 0.341 184 W C -0.855 175.701 176.519 0.062 0.000 1.206 184 W CA -1.067 56.313 57.345 0.059 0.000 1.294 184 W CB 0.557 30.113 29.460 0.160 0.000 1.154 184 W HN 0.318 nan 8.180 nan 0.000 0.613 185 I N 3.160 124.050 120.570 0.532 0.000 2.478 185 I HA 0.097 4.267 4.170 0.000 0.000 0.287 185 I C -0.974 175.382 176.117 0.398 0.000 1.042 185 I CA -1.089 60.397 61.300 0.308 0.000 1.067 185 I CB 1.290 39.341 38.000 0.085 0.000 1.233 185 I HN 0.404 nan 8.210 nan 0.000 0.431 186 Y N 5.990 126.398 120.300 0.180 0.000 2.425 186 Y HA 0.148 4.698 4.550 0.000 0.000 0.331 186 Y C 0.548 176.277 175.900 -0.285 0.000 1.157 186 Y CA 0.392 58.353 58.100 -0.231 0.000 1.372 186 Y CB 0.373 38.733 38.460 -0.167 0.000 1.253 186 Y HN 0.408 nan 8.280 nan 0.000 0.536 187 H N 4.528 123.265 119.070 -0.555 0.000 2.505 187 H HA 0.312 4.868 4.556 0.000 0.000 0.260 187 H C 0.696 175.696 175.328 -0.547 0.000 1.168 187 H CA 0.419 56.234 56.048 -0.388 0.000 0.945 187 H CB 0.020 29.725 29.762 -0.095 0.000 1.800 187 H HN 0.951 nan 8.280 nan 0.000 0.586 188 G N 1.606 109.602 108.800 -1.340 0.000 2.781 188 G HA2 -0.250 3.710 3.960 0.000 0.000 0.683 188 G HA3 -0.250 3.710 3.960 0.000 0.000 0.683 188 G C -0.509 174.002 174.900 -0.648 0.000 1.390 188 G CA -0.579 43.912 45.100 -1.015 0.000 0.850 188 G HN 0.446 nan 8.290 nan 0.000 0.557 189 N N 0.612 119.039 118.700 -0.456 0.000 2.444 189 N HA 0.334 5.074 4.740 0.000 0.000 0.262 189 N C -0.743 174.518 175.510 -0.415 0.000 0.974 189 N CA -0.467 52.470 53.050 -0.189 0.000 0.933 189 N CB 0.420 38.914 38.487 0.012 0.000 1.137 189 N HN 0.589 nan 8.380 nan 0.000 0.498 190 H N 1.933 121.012 119.070 0.014 0.000 2.638 190 H HA 0.091 4.647 4.556 0.000 0.000 0.303 190 H C -0.657 174.685 175.328 0.024 0.000 1.034 190 H CA -0.626 55.430 56.048 0.014 0.000 1.225 190 H CB 1.218 30.983 29.762 0.005 0.000 1.394 190 H HN 0.559 nan 8.280 nan 0.000 0.477 191 D N 3.068 123.519 120.400 0.085 0.000 2.450 191 D HA -0.051 4.589 4.640 0.000 0.000 0.247 191 D C 1.209 177.554 176.300 0.075 0.000 1.162 191 D CA 0.047 54.087 54.000 0.066 0.000 0.879 191 D CB 1.452 42.281 40.800 0.047 0.000 1.163 191 D HN 0.218 nan 8.370 nan 0.000 0.472 192 V N 4.445 124.386 119.914 0.046 0.000 2.594 192 V HA -0.153 3.967 4.120 0.000 0.000 0.253 192 V C 2.449 178.554 176.094 0.019 0.000 1.069 192 V CA 1.921 64.234 62.300 0.020 0.000 1.082 192 V CB -0.619 31.187 31.823 -0.029 0.000 0.680 192 V HN 0.765 nan 8.190 nan 0.000 0.469 193 G N -0.052 108.770 108.800 0.037 0.000 2.475 193 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 193 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 193 G C 1.463 176.480 174.900 0.197 0.000 1.125 193 G CA 1.253 46.405 45.100 0.087 0.000 0.755 193 G HN 0.600 nan 8.290 nan 0.000 0.565 194 E N -1.098 119.200 120.200 0.164 0.000 2.330 194 E HA 0.208 4.558 4.350 0.000 0.000 0.200 194 E C 2.068 178.773 176.600 0.175 0.000 0.922 194 E CA -0.393 56.133 56.400 0.210 0.000 0.935 194 E CB -0.094 29.694 29.700 0.146 0.000 0.917 194 E HN 0.225 nan 8.360 nan 0.000 0.491 195 L N 0.666 121.961 121.223 0.120 0.000 2.079 195 L HA -0.100 4.240 4.340 0.000 0.000 0.210 195 L C 1.902 178.785 176.870 0.021 0.000 1.081 195 L CA 1.536 56.427 54.840 0.085 0.000 0.752 195 L CB -0.371 41.737 42.059 0.081 0.000 0.896 195 L HN 0.145 nan 8.230 nan 0.000 0.433 196 F N -0.960 118.869 119.950 -0.203 0.000 2.051 196 F HA -0.249 4.278 4.527 0.000 0.000 0.296 196 F C 1.922 177.495 175.800 -0.378 0.000 1.122 196 F CA 1.984 59.706 58.000 -0.462 0.000 1.201 196 F CB -0.617 37.889 39.000 -0.822 0.000 0.978 196 F HN 0.108 nan 8.300 nan 0.000 0.472 197 W N 0.994 122.291 121.300 -0.005 0.000 2.358 197 W HA -0.163 4.497 4.660 0.000 0.000 0.303 197 W C 2.656 179.113 176.519 -0.104 0.000 1.208 197 W CA 1.388 58.693 57.345 -0.067 0.000 1.274 197 W CB -0.524 28.974 29.460 0.063 0.000 1.138 197 W HN -0.037 nan 8.180 nan 0.000 0.515 198 K N 0.602 121.096 120.400 0.156 0.000 1.991 198 K HA -0.208 4.112 4.320 0.000 0.000 0.212 198 K C 1.762 178.381 176.600 0.031 0.000 1.049 198 K CA 2.058 58.400 56.287 0.093 0.000 0.932 198 K CB -0.609 31.947 32.500 0.093 0.000 0.717 198 K HN 0.002 nan 8.250 nan 0.000 0.441 199 V N 2.060 121.967 119.914 -0.012 0.000 2.392 199 V HA -0.251 3.869 4.120 0.000 0.000 0.249 199 V C 2.531 178.601 176.094 -0.039 0.000 1.059 199 V CA 2.005 64.309 62.300 0.007 0.000 1.051 199 V CB -0.519 31.324 31.823 0.033 0.000 0.658 199 V HN 0.437 nan 8.190 nan 0.000 0.455 200 K N 0.145 120.443 120.400 -0.170 0.000 1.985 200 K HA -0.262 4.058 4.320 0.000 0.000 0.210 200 K C 2.285 178.870 176.600 -0.025 0.000 1.047 200 K CA 2.128 58.330 56.287 -0.141 0.000 0.932 200 K CB -0.197 32.119 32.500 -0.307 0.000 0.716 200 K HN 0.594 nan 8.250 nan 0.000 0.439 201 E N 0.677 120.888 120.200 0.017 0.000 2.023 201 E HA -0.244 4.106 4.350 0.000 0.000 0.196 201 E C 1.784 178.390 176.600 0.010 0.000 1.003 201 E CA 1.801 58.222 56.400 0.034 0.000 0.809 201 E CB -0.017 29.715 29.700 0.054 0.000 0.755 201 E HN 0.370 nan 8.360 nan 0.000 0.449 202 E N -0.064 120.140 120.200 0.006 0.000 2.160 202 E HA -0.217 4.133 4.350 0.000 0.000 0.195 202 E C 2.023 178.607 176.600 -0.027 0.000 0.991 202 E CA 1.237 57.630 56.400 -0.011 0.000 0.810 202 E CB -0.017 29.676 29.700 -0.012 0.000 0.742 202 E HN 0.368 nan 8.360 nan 0.000 0.466 203 E N -0.787 119.401 120.200 -0.019 0.000 2.307 203 E HA 0.002 4.352 4.350 0.000 0.000 0.195 203 E C 1.006 177.584 176.600 -0.038 0.000 0.975 203 E CA 0.599 56.981 56.400 -0.031 0.000 0.878 203 E CB 0.433 30.128 29.700 -0.007 0.000 0.845 203 E HN 0.255 nan 8.360 nan 0.000 0.488 204 G N 1.425 110.209 108.800 -0.028 0.000 2.143 204 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 204 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 204 G C 0.342 175.219 174.900 -0.038 0.000 0.991 204 G CA 0.667 45.754 45.100 -0.022 0.000 0.689 204 G HN 0.489 nan 8.290 nan 0.000 0.522 205 S N -1.295 114.359 115.700 -0.076 0.000 2.623 205 S HA 0.729 5.199 4.470 0.000 0.000 0.278 205 S C 0.660 175.207 174.600 -0.089 0.000 1.148 205 S CA 0.134 58.238 58.200 -0.160 0.000 1.028 205 S CB 0.598 63.602 63.200 -0.326 0.000 1.145 205 S HN 1.208 nan 8.310 nan 0.000 0.523 206 F N 0.221 120.104 119.950 -0.111 0.000 3.067 206 F HA -0.162 4.365 4.527 0.000 0.000 0.279 206 F C 1.077 176.858 175.800 -0.032 0.000 0.945 206 F CA 0.535 58.470 58.000 -0.108 0.000 0.948 206 F CB -2.509 36.298 39.000 -0.323 0.000 0.898 206 F HN 0.742 nan 8.300 nan 0.000 0.746 207 N N 0.079 118.838 118.700 0.098 0.000 2.519 207 N HA -0.141 4.599 4.740 0.000 0.000 0.186 207 N C 1.635 177.217 175.510 0.120 0.000 1.062 207 N CA 1.291 54.395 53.050 0.090 0.000 0.910 207 N CB -0.051 38.461 38.487 0.041 0.000 0.958 207 N HN 0.506 nan 8.380 nan 0.000 0.445 208 N N -0.305 118.489 118.700 0.158 0.000 2.093 208 N HA -0.063 4.677 4.740 0.000 0.000 0.191 208 N C -0.416 175.196 175.510 0.170 0.000 1.062 208 N CA 0.648 53.788 53.050 0.151 0.000 0.854 208 N CB -0.513 38.074 38.487 0.166 0.000 1.043 208 N HN -0.095 nan 8.380 nan 0.000 0.438 209 V N 1.586 121.632 119.914 0.219 0.000 2.923 209 V HA -0.182 3.938 4.120 0.000 0.000 0.286 209 V C 0.514 176.749 176.094 0.233 0.000 1.376 209 V CA 0.277 62.710 62.300 0.223 0.000 1.423 209 V CB -0.527 31.452 31.823 0.260 0.000 0.865 209 V HN 0.215 nan 8.190 nan 0.000 0.514 210 I N 4.232 124.932 120.570 0.217 0.000 2.365 210 I HA 0.634 4.804 4.170 0.000 0.000 0.291 210 I C 0.781 177.065 176.117 0.279 0.000 1.004 210 I CA 0.892 62.312 61.300 0.199 0.000 1.311 210 I CB 1.188 39.264 38.000 0.126 0.000 1.401 210 I HN 0.779 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.948 108.800 0.247 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.218 45.100 0.197 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925