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 1ee6_1_A DATA FIRST_RESID 1 DATA SEQUENCE APTVVHETIR VPAGQTFDGK GQTYVANPNT LGDGSQAENQ KPIFRLEAGA DATA SEQUENCE SLKNVVIGAP AADGVHcYGD cTITNVIWED VGEDALTLKS SGTVNISGGA DATA SEQUENCE AYKAYDKVFQ INAAGTINIR NFRADDIGKL VRQNGGTTYK VVMNVENCNI DATA SEQUENCE SRVKDAILRT DSSTSTGRIV NTRYSNVPTL FKGFKSGNTT ASGNTQY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.492 177.584 -0.153 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 2 P HA 0.334 nan 4.420 nan 0.000 0.267 2 P C -0.345 176.838 177.300 -0.196 0.000 1.205 2 P CA 0.564 63.555 63.100 -0.181 0.000 0.765 2 P CB 0.487 32.127 31.700 -0.100 0.000 0.828 3 T N 2.508 116.878 114.554 -0.307 0.000 2.795 3 T HA 0.281 4.629 4.350 -0.004 0.000 0.282 3 T C 0.183 174.800 174.700 -0.139 0.000 0.980 3 T CA -0.469 61.510 62.100 -0.203 0.000 1.012 3 T CB 0.964 69.683 68.868 -0.249 0.000 0.936 3 T HN 0.070 nan 8.240 nan 0.000 0.457 4 V N 4.285 124.118 119.914 -0.135 0.000 2.432 4 V HA 0.242 4.360 4.120 -0.004 0.000 0.271 4 V C 0.229 176.067 176.094 -0.426 0.000 1.046 4 V CA -0.599 61.568 62.300 -0.223 0.000 0.945 4 V CB 1.158 32.864 31.823 -0.195 0.000 0.992 4 V HN 0.665 nan 8.190 nan 0.000 0.471 5 V N 5.768 125.472 119.914 -0.351 0.000 2.383 5 V HA 0.303 4.421 4.120 -0.004 0.000 0.275 5 V C 0.797 176.654 176.094 -0.395 0.000 1.036 5 V CA -0.361 61.744 62.300 -0.324 0.000 0.889 5 V CB 0.946 32.641 31.823 -0.213 0.000 0.985 5 V HN 0.896 nan 8.190 nan 0.000 0.459 6 H N 2.721 121.767 119.070 -0.040 0.000 2.516 6 H HA 0.268 4.822 4.556 -0.004 0.000 0.284 6 H C 0.199 175.500 175.328 -0.045 0.000 0.999 6 H CA 0.397 56.425 56.048 -0.034 0.000 1.303 6 H CB 0.969 30.719 29.762 -0.021 0.000 1.452 6 H HN 0.670 nan 8.280 nan 0.000 0.530 7 E N 0.970 121.192 120.200 0.038 0.000 2.293 7 E HA 0.279 4.627 4.350 -0.004 0.000 0.270 7 E C -0.744 175.802 176.600 -0.090 0.000 0.879 7 E CA -0.662 55.731 56.400 -0.012 0.000 0.756 7 E CB 1.932 31.637 29.700 0.009 0.000 1.208 7 E HN -0.178 nan 8.360 nan 0.000 0.428 8 T N 2.416 116.902 114.554 -0.113 0.000 2.905 8 T HA 0.049 4.397 4.350 -0.004 0.000 0.299 8 T C 0.475 175.062 174.700 -0.189 0.000 1.024 8 T CA 0.278 62.269 62.100 -0.181 0.000 1.151 8 T CB -0.056 68.731 68.868 -0.135 0.000 0.987 8 T HN 0.284 nan 8.240 nan 0.000 0.535 9 I N 4.058 124.435 120.570 -0.322 0.000 2.337 9 I HA 0.214 4.382 4.170 -0.004 0.000 0.291 9 I C 1.116 177.165 176.117 -0.113 0.000 1.046 9 I CA -0.226 60.925 61.300 -0.249 0.000 1.324 9 I CB 0.464 38.162 38.000 -0.504 0.000 1.409 9 I HN 0.321 nan 8.210 nan 0.000 0.494 10 R N 5.092 125.576 120.500 -0.027 0.000 2.357 10 R HA 0.536 4.874 4.340 -0.004 0.000 0.296 10 R C -1.050 175.296 176.300 0.076 0.000 1.052 10 R CA -0.542 55.569 56.100 0.018 0.000 0.988 10 R CB 1.702 32.003 30.300 0.001 0.000 1.025 10 R HN 0.363 nan 8.270 nan 0.000 0.469 11 V N 6.244 126.212 119.914 0.091 0.000 2.325 11 V HA 0.242 4.359 4.120 -0.004 0.000 0.280 11 V C -2.157 173.986 176.094 0.082 0.000 1.016 11 V CA -2.095 60.278 62.300 0.122 0.000 0.818 11 V CB 1.354 33.259 31.823 0.136 0.000 1.019 11 V HN 0.682 nan 8.190 nan 0.000 0.434 12 P HA 0.183 nan 4.420 nan 0.000 0.271 12 P C 0.014 177.342 177.300 0.045 0.000 1.233 12 P CA -0.131 62.996 63.100 0.044 0.000 0.789 12 P CB 0.553 32.275 31.700 0.037 0.000 0.951 13 A N 1.505 124.346 122.820 0.035 0.000 2.566 13 A HA 0.358 4.676 4.320 -0.004 0.000 0.245 13 A C 1.574 179.177 177.584 0.032 0.000 1.056 13 A CA 0.853 52.911 52.037 0.035 0.000 0.757 13 A CB -1.766 17.251 19.000 0.027 0.000 0.979 13 A HN 0.898 nan 8.150 nan 0.000 0.508 14 G N 1.036 109.856 108.800 0.033 0.000 2.184 14 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.264 14 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.264 14 G C 0.288 175.205 174.900 0.029 0.000 0.975 14 G CA 0.663 45.779 45.100 0.027 0.000 0.642 14 G HN 0.868 nan 8.290 nan 0.000 0.536 15 Q N 0.389 120.212 119.800 0.039 0.000 2.205 15 Q HA 0.653 4.991 4.340 -0.004 0.000 0.249 15 Q C 0.148 176.180 176.000 0.053 0.000 0.948 15 Q CA 0.072 55.901 55.803 0.043 0.000 0.895 15 Q CB 1.400 30.169 28.738 0.052 0.000 1.249 15 Q HN 0.277 nan 8.270 nan 0.000 0.458 16 T N 1.387 115.969 114.554 0.047 0.000 2.895 16 T HA 0.563 4.911 4.350 -0.004 0.000 0.283 16 T C -0.965 173.784 174.700 0.081 0.000 1.014 16 T CA -0.390 61.741 62.100 0.052 0.000 1.037 16 T CB 0.587 69.466 68.868 0.017 0.000 1.006 16 T HN 0.365 nan 8.240 nan 0.000 0.468 17 F N 2.831 122.749 119.950 -0.054 0.000 2.499 17 F HA 0.461 4.985 4.527 -0.004 0.000 0.333 17 F C -1.017 174.722 175.800 -0.101 0.000 1.138 17 F CA -1.307 56.658 58.000 -0.059 0.000 0.945 17 F CB 1.170 40.129 39.000 -0.069 0.000 1.181 17 F HN 0.374 nan 8.300 nan 0.000 0.435 18 D N 3.652 123.882 120.400 -0.284 0.000 2.303 18 D HA 0.337 4.974 4.640 -0.004 0.000 0.236 18 D C 0.796 176.941 176.300 -0.258 0.000 1.068 18 D CA -0.137 53.767 54.000 -0.161 0.000 0.830 18 D CB 1.969 42.691 40.800 -0.129 0.000 1.109 18 D HN 0.803 nan 8.370 nan 0.000 0.496 19 G N 2.493 111.324 108.800 0.051 0.000 2.939 19 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.210 19 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.210 19 G C 0.619 175.634 174.900 0.191 0.000 1.160 19 G CA -0.230 45.042 45.100 0.286 0.000 0.770 19 G HN 0.712 nan 8.290 nan 0.000 0.543 20 K N -1.254 119.188 120.400 0.071 0.000 3.088 20 K HA -0.220 4.098 4.320 -0.004 0.000 0.273 20 K C 1.305 177.939 176.600 0.057 0.000 1.111 20 K CA 0.407 56.718 56.287 0.041 0.000 0.803 20 K CB -1.693 30.820 32.500 0.022 0.000 1.226 20 K HN 1.091 nan 8.250 nan 0.000 0.485 21 G N -0.593 108.255 108.800 0.080 0.000 2.157 21 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.248 21 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.248 21 G C -0.076 174.873 174.900 0.080 0.000 0.979 21 G CA 0.291 45.432 45.100 0.068 0.000 0.650 21 G HN 0.212 nan 8.290 nan 0.000 0.529 22 Q N 0.695 120.570 119.800 0.125 0.000 2.260 22 Q HA 0.551 4.888 4.340 -0.004 0.000 0.242 22 Q C 0.326 176.380 176.000 0.090 0.000 0.932 22 Q CA 0.127 55.967 55.803 0.062 0.000 0.891 22 Q CB 0.965 29.708 28.738 0.008 0.000 1.222 22 Q HN 0.253 nan 8.270 nan 0.000 0.453 23 T N 2.134 116.647 114.554 -0.067 0.000 2.845 23 T HA 0.470 4.818 4.350 -0.004 0.000 0.288 23 T C -0.753 173.804 174.700 -0.239 0.000 0.980 23 T CA -0.130 61.951 62.100 -0.031 0.000 1.071 23 T CB 0.134 68.986 68.868 -0.027 0.000 0.941 23 T HN 0.224 nan 8.240 nan 0.000 0.487 24 Y N 1.579 121.916 120.300 0.061 0.000 2.346 24 Y HA 0.522 5.071 4.550 -0.003 0.000 0.332 24 Y C 0.125 176.029 175.900 0.006 0.000 0.985 24 Y CA -1.110 57.014 58.100 0.041 0.000 1.112 24 Y CB 1.481 40.008 38.460 0.113 0.000 1.170 24 Y HN 0.527 nan 8.280 nan 0.000 0.447 25 V N 0.038 119.993 119.914 0.067 0.000 3.019 25 V HA 1.020 5.138 4.120 -0.004 0.000 0.317 25 V C -0.055 176.025 176.094 -0.025 0.000 1.094 25 V CA -1.150 61.167 62.300 0.029 0.000 1.000 25 V CB 1.506 33.330 31.823 0.001 0.000 1.060 25 V HN 0.845 nan 8.190 nan 0.000 0.443 26 A N 2.152 124.958 122.820 -0.023 0.000 2.286 26 A HA 0.487 4.805 4.320 -0.004 0.000 0.286 26 A C 0.270 177.813 177.584 -0.069 0.000 1.097 26 A CA -0.572 51.430 52.037 -0.059 0.000 0.821 26 A CB 0.276 19.262 19.000 -0.024 0.000 1.076 26 A HN 1.015 nan 8.150 nan 0.000 0.490 27 N N 1.960 120.605 118.700 -0.091 0.000 2.408 27 N HA 0.169 4.907 4.740 -0.004 0.000 0.257 27 N C -1.787 173.727 175.510 0.006 0.000 1.064 27 N CA -1.817 51.213 53.050 -0.034 0.000 0.952 27 N CB 1.441 39.947 38.487 0.033 0.000 1.093 27 N HN 0.312 nan 8.380 nan 0.000 0.490 28 P HA -0.075 nan 4.420 nan 0.000 0.220 28 P C 0.390 177.702 177.300 0.020 0.000 1.148 28 P CA 0.949 64.058 63.100 0.015 0.000 0.803 28 P CB 0.577 32.286 31.700 0.015 0.000 0.782 29 N N -0.341 118.377 118.700 0.029 0.000 2.354 29 N HA -0.059 4.679 4.740 -0.004 0.000 0.179 29 N C 1.806 177.334 175.510 0.029 0.000 1.021 29 N CA 1.957 55.024 53.050 0.029 0.000 0.887 29 N CB -0.709 37.799 38.487 0.034 0.000 0.974 29 N HN 0.362 nan 8.380 nan 0.000 0.437 30 T N -2.758 111.819 114.554 0.038 0.000 3.038 30 T HA 0.270 4.617 4.350 -0.004 0.000 0.244 30 T C 1.820 176.529 174.700 0.015 0.000 1.016 30 T CA 0.010 62.130 62.100 0.033 0.000 1.098 30 T CB -0.120 68.785 68.868 0.061 0.000 0.954 30 T HN -0.016 nan 8.240 nan 0.000 0.469 31 L N 0.424 121.650 121.223 0.005 0.000 2.500 31 L HA 0.570 4.908 4.340 -0.004 0.000 0.219 31 L C 1.295 178.167 176.870 0.004 0.000 1.057 31 L CA 0.269 55.104 54.840 -0.008 0.000 0.854 31 L CB 0.049 42.087 42.059 -0.035 0.000 1.078 31 L HN 0.669 nan 8.230 nan 0.000 0.480 32 G N 0.846 109.652 108.800 0.009 0.000 2.335 32 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.592 32 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.592 32 G C -0.614 174.296 174.900 0.017 0.000 1.442 32 G CA -0.029 45.080 45.100 0.015 0.000 0.976 32 G HN 0.120 nan 8.290 nan 0.000 0.652 33 D N -0.848 119.562 120.400 0.016 0.000 2.348 33 D HA 0.336 4.974 4.640 -0.004 0.000 0.211 33 D C 1.760 178.075 176.300 0.024 0.000 0.998 33 D CA 1.177 55.187 54.000 0.017 0.000 0.873 33 D CB -0.023 40.782 40.800 0.008 0.000 0.925 33 D HN 2.250 nan 8.370 nan 0.000 0.524 34 G N 0.351 109.168 108.800 0.030 0.000 2.131 34 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.223 34 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.223 34 G C 0.419 175.331 174.900 0.020 0.000 0.990 34 G CA 0.523 45.647 45.100 0.041 0.000 0.671 34 G HN 0.773 nan 8.290 nan 0.000 0.521 35 S N -1.045 114.652 115.700 -0.005 0.000 2.552 35 S HA 0.520 4.987 4.470 -0.004 0.000 0.271 35 S C 1.133 175.697 174.600 -0.060 0.000 1.168 35 S CA 0.398 58.568 58.200 -0.049 0.000 1.026 35 S CB 0.720 63.887 63.200 -0.054 0.000 1.120 35 S HN 0.280 nan 8.310 nan 0.000 0.514 36 Q N 0.265 119.995 119.800 -0.115 0.000 2.403 36 Q HA 0.358 4.696 4.340 -0.004 0.000 0.203 36 Q C 0.477 176.453 176.000 -0.040 0.000 0.932 36 Q CA 0.149 55.901 55.803 -0.086 0.000 0.945 36 Q CB -0.142 28.503 28.738 -0.155 0.000 1.045 36 Q HN 0.746 nan 8.270 nan 0.000 0.511 37 A N 1.804 124.603 122.820 -0.034 0.000 2.567 37 A HA -0.047 4.271 4.320 -0.004 0.000 0.240 37 A C -0.003 177.584 177.584 0.004 0.000 1.053 37 A CA 0.212 52.240 52.037 -0.014 0.000 0.755 37 A CB 0.141 19.136 19.000 -0.009 0.000 0.978 37 A HN 0.233 nan 8.150 nan 0.000 0.507 38 E N 1.451 121.656 120.200 0.009 0.000 2.373 38 E HA 0.125 4.473 4.350 -0.004 0.000 0.263 38 E C 0.365 176.983 176.600 0.030 0.000 1.073 38 E CA 0.052 56.465 56.400 0.020 0.000 0.894 38 E CB 0.450 30.161 29.700 0.018 0.000 1.008 38 E HN 0.921 nan 8.360 nan 0.000 0.420 39 N N 2.214 120.940 118.700 0.043 0.000 2.629 39 N HA -0.280 4.458 4.740 -0.004 0.000 0.278 39 N C -0.836 174.711 175.510 0.061 0.000 1.102 39 N CA 0.027 53.114 53.050 0.062 0.000 0.759 39 N CB -0.375 38.145 38.487 0.055 0.000 0.911 39 N HN 0.440 nan 8.380 nan 0.000 0.553 40 Q N 1.111 120.951 119.800 0.067 0.000 2.249 40 Q HA 0.328 4.666 4.340 -0.004 0.000 0.226 40 Q C -0.221 175.814 176.000 0.059 0.000 0.983 40 Q CA -0.386 55.449 55.803 0.053 0.000 0.930 40 Q CB 0.946 29.713 28.738 0.048 0.000 1.193 40 Q HN 0.348 nan 8.270 nan 0.000 0.508 41 K N 2.103 122.515 120.400 0.020 0.000 2.174 41 K HA 0.313 4.631 4.320 -0.004 0.000 0.275 41 K C -2.300 174.245 176.600 -0.092 0.000 1.015 41 K CA -1.801 54.470 56.287 -0.026 0.000 0.933 41 K CB 0.574 33.054 32.500 -0.032 0.000 1.025 41 K HN 0.385 nan 8.250 nan 0.000 0.463 42 P HA -0.030 nan 4.420 nan 0.000 0.269 42 P C 0.192 177.385 177.300 -0.178 0.000 1.215 42 P CA 0.279 63.202 63.100 -0.294 0.000 0.780 42 P CB 0.664 31.976 31.700 -0.647 0.000 0.898 43 I N 0.041 120.531 120.570 -0.133 0.000 2.716 43 I HA -0.001 4.167 4.170 -0.004 0.000 0.259 43 I C 0.538 176.288 176.117 -0.612 0.000 1.172 43 I CA 1.083 62.193 61.300 -0.316 0.000 1.478 43 I CB -0.059 37.807 38.000 -0.224 0.000 1.104 43 I HN 0.180 nan 8.210 nan 0.000 0.439 44 F N 0.042 119.900 119.950 -0.154 0.000 2.547 44 F HA 0.488 5.013 4.527 -0.003 0.000 0.316 44 F C 0.177 175.921 175.800 -0.093 0.000 1.121 44 F CA -0.716 57.172 58.000 -0.186 0.000 0.911 44 F CB 1.459 40.316 39.000 -0.238 0.000 1.179 44 F HN -0.282 nan 8.300 nan 0.000 0.443 45 R N 4.519 125.075 120.500 0.094 0.000 2.388 45 R HA 0.556 4.893 4.340 -0.004 0.000 0.314 45 R C -1.764 174.619 176.300 0.139 0.000 0.959 45 R CA -0.485 55.691 56.100 0.126 0.000 0.851 45 R CB 0.854 31.181 30.300 0.045 0.000 1.168 45 R HN 0.644 nan 8.270 nan 0.000 0.472 46 L N 4.127 125.466 121.223 0.194 0.000 2.282 46 L HA 0.396 4.734 4.340 -0.004 0.000 0.288 46 L C 0.348 177.322 176.870 0.174 0.000 1.033 46 L CA -0.659 54.274 54.840 0.156 0.000 0.807 46 L CB 1.542 43.684 42.059 0.139 0.000 1.209 46 L HN 0.576 nan 8.230 nan 0.000 0.423 47 E N 1.555 121.823 120.200 0.113 0.000 2.359 47 E HA 0.426 4.774 4.350 -0.004 0.000 0.255 47 E C -0.076 176.582 176.600 0.096 0.000 1.191 47 E CA -0.634 55.825 56.400 0.099 0.000 0.952 47 E CB 0.988 30.716 29.700 0.047 0.000 1.152 47 E HN 0.605 nan 8.360 nan 0.000 0.496 48 A N -0.235 122.634 122.820 0.082 0.000 2.492 48 A HA 0.417 4.734 4.320 -0.004 0.000 0.254 48 A C 1.110 178.721 177.584 0.045 0.000 1.091 48 A CA 0.766 52.841 52.037 0.064 0.000 0.768 48 A CB -0.699 18.332 19.000 0.052 0.000 1.028 48 A HN 0.729 nan 8.150 nan 0.000 0.498 49 G N 0.776 109.599 108.800 0.038 0.000 2.162 49 G HA2 0.127 4.085 3.960 -0.004 0.000 0.260 49 G HA3 0.127 4.085 3.960 -0.004 0.000 0.260 49 G C 0.564 175.485 174.900 0.033 0.000 0.976 49 G CA 0.572 45.690 45.100 0.029 0.000 0.655 49 G HN 2.102 nan 8.290 nan 0.000 0.533 50 A N -0.533 122.314 122.820 0.046 0.000 2.287 50 A HA 0.854 5.172 4.320 -0.004 0.000 0.273 50 A C 0.550 178.158 177.584 0.040 0.000 1.091 50 A CA 0.732 52.799 52.037 0.049 0.000 0.817 50 A CB 0.944 19.984 19.000 0.066 0.000 1.069 50 A HN 1.118 nan 8.150 nan 0.000 0.492 51 S N -0.570 115.153 115.700 0.037 0.000 2.536 51 S HA 0.604 5.072 4.470 -0.004 0.000 0.287 51 S C -1.202 173.406 174.600 0.014 0.000 1.101 51 S CA -0.419 57.794 58.200 0.021 0.000 0.950 51 S CB 1.454 64.664 63.200 0.017 0.000 1.056 51 S HN 0.785 nan 8.310 nan 0.000 0.481 52 L N 3.465 124.667 121.223 -0.035 0.000 2.365 52 L HA 0.812 5.149 4.340 -0.004 0.000 0.273 52 L C -0.938 175.878 176.870 -0.089 0.000 1.000 52 L CA -0.126 54.641 54.840 -0.121 0.000 0.819 52 L CB 1.177 43.051 42.059 -0.310 0.000 1.284 52 L HN 0.825 nan 8.230 nan 0.000 0.418 53 K N 1.968 122.330 120.400 -0.064 0.000 2.568 53 K HA 0.480 4.798 4.320 -0.004 0.000 0.273 53 K C -1.017 175.567 176.600 -0.025 0.000 0.951 53 K CA -0.812 55.451 56.287 -0.040 0.000 0.854 53 K CB 1.176 33.670 32.500 -0.010 0.000 1.424 53 K HN 0.493 nan 8.250 nan 0.000 0.427 54 N N -0.183 118.507 118.700 -0.016 0.000 2.688 54 N HA -0.138 4.600 4.740 -0.004 0.000 0.258 54 N C -1.230 174.298 175.510 0.031 0.000 1.016 54 N CA 0.815 53.870 53.050 0.010 0.000 0.747 54 N CB -1.056 37.444 38.487 0.021 0.000 0.895 54 N HN 0.419 nan 8.380 nan 0.000 0.543 55 V N 0.423 120.320 119.914 -0.029 0.000 2.735 55 V HA 0.490 4.608 4.120 -0.004 0.000 0.310 55 V C 0.191 176.265 176.094 -0.033 0.000 1.061 55 V CA -0.817 61.475 62.300 -0.013 0.000 0.913 55 V CB 2.710 34.370 31.823 -0.270 0.000 1.005 55 V HN 0.001 nan 8.190 nan 0.000 0.428 56 V N 6.144 126.111 119.914 0.089 0.000 2.357 56 V HA 0.490 4.608 4.120 -0.004 0.000 0.284 56 V C -0.204 175.934 176.094 0.074 0.000 1.018 56 V CA -0.376 61.951 62.300 0.045 0.000 0.841 56 V CB 1.607 33.473 31.823 0.072 0.000 0.991 56 V HN 0.649 nan 8.190 nan 0.000 0.437 57 I N 4.727 125.280 120.570 -0.027 0.000 2.304 57 I HA 0.525 4.693 4.170 -0.004 0.000 0.291 57 I C 0.978 177.159 176.117 0.106 0.000 1.018 57 I CA 0.131 61.459 61.300 0.047 0.000 1.260 57 I CB 1.311 39.251 38.000 -0.099 0.000 1.390 57 I HN 0.700 nan 8.210 nan 0.000 0.475 58 G N 4.196 113.061 108.800 0.108 0.000 2.488 58 G HA2 0.670 4.628 3.960 -0.004 0.000 0.318 58 G HA3 0.670 4.628 3.960 -0.004 0.000 0.318 58 G C -0.411 174.548 174.900 0.097 0.000 1.188 58 G CA -0.642 44.515 45.100 0.095 0.000 0.944 58 G HN 0.731 nan 8.290 nan 0.000 0.495 59 A N 0.830 123.702 122.820 0.087 0.000 2.462 59 A HA 0.571 4.889 4.320 -0.004 0.000 0.243 59 A C -2.030 175.582 177.584 0.048 0.000 1.076 59 A CA -0.803 51.278 52.037 0.074 0.000 0.773 59 A CB -0.186 18.854 19.000 0.066 0.000 1.010 59 A HN 0.454 nan 8.150 nan 0.000 0.493 60 P HA 0.351 nan 4.420 nan 0.000 0.276 60 P C 0.172 177.509 177.300 0.060 0.000 1.243 60 P CA 0.148 63.275 63.100 0.045 0.000 0.768 60 P CB 1.276 32.992 31.700 0.027 0.000 0.856 61 A N 3.231 126.105 122.820 0.090 0.000 2.308 61 A HA 0.500 4.818 4.320 -0.004 0.000 0.217 61 A C 1.351 179.002 177.584 0.113 0.000 1.216 61 A CA 0.825 52.938 52.037 0.127 0.000 0.864 61 A CB -0.894 18.226 19.000 0.200 0.000 0.902 61 A HN 0.649 nan 8.150 nan 0.000 0.499 62 A N 0.410 123.274 122.820 0.074 0.000 5.264 62 A HA -0.361 3.957 4.320 -0.004 0.000 0.342 62 A C 0.906 178.541 177.584 0.085 0.000 1.706 62 A CA 1.907 53.979 52.037 0.058 0.000 0.706 62 A CB -1.444 17.572 19.000 0.027 0.000 1.455 62 A HN 0.567 nan 8.150 nan 0.000 0.402 63 D N -0.387 120.066 120.400 0.089 0.000 2.788 63 D HA 0.458 5.096 4.640 -0.004 0.000 0.289 63 D C 1.134 177.550 176.300 0.193 0.000 1.340 63 D CA 1.789 55.874 54.000 0.142 0.000 0.831 63 D CB -0.476 40.427 40.800 0.173 0.000 1.103 63 D HN 1.550 nan 8.370 nan 0.000 0.476 64 G N 0.135 109.065 108.800 0.217 0.000 2.692 64 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.339 64 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.339 64 G C 0.003 175.113 174.900 0.349 0.000 1.226 64 G CA 0.751 46.074 45.100 0.373 0.000 0.979 64 G HN 0.423 nan 8.290 nan 0.000 0.549 65 V N 1.975 122.166 119.914 0.461 0.000 2.448 65 V HA 0.660 4.778 4.120 -0.004 0.000 0.295 65 V C -0.636 175.732 176.094 0.457 0.000 1.025 65 V CA -0.772 61.774 62.300 0.411 0.000 0.859 65 V CB 1.674 33.772 31.823 0.459 0.000 0.988 65 V HN 0.701 nan 8.190 nan 0.000 0.431 66 H N 2.008 121.204 119.070 0.210 0.000 2.492 66 H HA 0.611 5.165 4.556 -0.003 0.000 0.345 66 H C -0.676 174.761 175.328 0.181 0.000 1.136 66 H CA -1.141 55.003 56.048 0.159 0.000 1.202 66 H CB 1.674 31.549 29.762 0.189 0.000 1.524 66 H HN 0.663 nan 8.280 nan 0.000 0.506 67 c N 3.402 122.119 118.600 0.196 0.000 2.319 67 c HA 0.289 4.857 4.570 -0.004 0.000 0.323 67 c C -0.421 173.671 174.090 0.002 0.000 1.277 67 c CA -0.891 55.527 56.329 0.148 0.000 1.517 67 c CB -0.888 41.667 42.510 0.076 0.000 2.206 67 c HN 0.700 nan 8.230 nan 0.000 0.486 68 Y N 2.867 123.201 120.300 0.057 0.000 2.880 68 Y HA 0.547 5.095 4.550 -0.003 0.000 0.329 68 Y C 1.061 176.969 175.900 0.014 0.000 1.156 68 Y CA 1.279 59.398 58.100 0.030 0.000 1.348 68 Y CB 0.298 38.781 38.460 0.039 0.000 1.280 68 Y HN 1.167 nan 8.280 nan 0.000 0.516 69 G N 1.387 110.224 108.800 0.063 0.000 2.500 69 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.209 69 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.209 69 G C -1.203 173.709 174.900 0.019 0.000 1.283 69 G CA -1.161 43.960 45.100 0.035 0.000 0.960 69 G HN 0.282 nan 8.290 nan 0.000 0.528 70 D N 0.498 120.906 120.400 0.014 0.000 2.472 70 D HA 0.447 5.085 4.640 -0.004 0.000 0.237 70 D C 0.844 177.156 176.300 0.020 0.000 1.141 70 D CA 1.418 55.421 54.000 0.005 0.000 0.875 70 D CB 0.498 41.300 40.800 0.004 0.000 1.192 70 D HN 1.416 nan 8.370 nan 0.000 0.450 71 c N -0.424 118.181 118.600 0.009 0.000 3.006 71 c HA 0.620 5.187 4.570 -0.004 0.000 0.359 71 c C -0.417 173.674 174.090 0.002 0.000 1.103 71 c CA -0.885 55.456 56.329 0.020 0.000 1.286 71 c CB 1.094 43.630 42.510 0.044 0.000 1.694 71 c HN 0.455 nan 8.230 nan 0.000 0.511 72 T N 4.395 118.953 114.554 0.008 0.000 2.770 72 T HA 0.620 4.967 4.350 -0.004 0.000 0.283 72 T C -0.285 174.422 174.700 0.012 0.000 0.988 72 T CA -0.226 61.875 62.100 0.002 0.000 0.957 72 T CB 0.734 69.603 68.868 0.003 0.000 0.930 72 T HN 0.636 nan 8.240 nan 0.000 0.443 73 I N 4.039 124.622 120.570 0.022 0.000 2.390 73 I HA 0.303 4.471 4.170 -0.004 0.000 0.283 73 I C 0.133 176.288 176.117 0.064 0.000 1.016 73 I CA -0.554 60.776 61.300 0.049 0.000 1.151 73 I CB 0.924 39.005 38.000 0.135 0.000 1.293 73 I HN 0.551 nan 8.210 nan 0.000 0.458 74 T N 4.888 119.465 114.554 0.038 0.000 2.786 74 T HA 0.232 4.579 4.350 -0.004 0.000 0.283 74 T C 0.518 175.247 174.700 0.048 0.000 0.992 74 T CA -0.496 61.634 62.100 0.051 0.000 0.954 74 T CB 0.663 69.549 68.868 0.030 0.000 0.934 74 T HN 0.617 nan 8.240 nan 0.000 0.440 75 N N 2.249 121.003 118.700 0.090 0.000 2.714 75 N HA -0.169 4.569 4.740 -0.004 0.000 0.253 75 N C -0.924 174.608 175.510 0.036 0.000 1.024 75 N CA 0.306 53.403 53.050 0.078 0.000 0.726 75 N CB -1.309 37.208 38.487 0.050 0.000 0.908 75 N HN 0.424 nan 8.380 nan 0.000 0.542 76 V N 2.069 122.008 119.914 0.042 0.000 2.435 76 V HA 0.509 4.627 4.120 -0.004 0.000 0.290 76 V C 0.869 176.915 176.094 -0.079 0.000 1.030 76 V CA -0.615 61.596 62.300 -0.147 0.000 0.881 76 V CB 1.566 33.170 31.823 -0.365 0.000 0.983 76 V HN 0.239 nan 8.190 nan 0.000 0.445 77 I N 4.166 124.673 120.570 -0.105 0.000 2.355 77 I HA 0.322 4.490 4.170 -0.004 0.000 0.288 77 I C -0.545 175.602 176.117 0.050 0.000 0.999 77 I CA -0.293 61.045 61.300 0.065 0.000 1.163 77 I CB 1.294 39.357 38.000 0.104 0.000 1.316 77 I HN 0.528 nan 8.210 nan 0.000 0.454 78 W N 6.554 127.934 121.300 0.133 0.000 2.367 78 W HA 0.258 4.915 4.660 -0.004 0.000 0.329 78 W C 0.778 177.408 176.519 0.186 0.000 1.066 78 W CA -0.396 57.030 57.345 0.134 0.000 1.435 78 W CB 0.866 30.386 29.460 0.099 0.000 1.296 78 W HN 0.687 nan 8.180 nan 0.000 0.401 79 E N 1.066 121.469 120.200 0.338 0.000 2.347 79 E HA -0.136 4.211 4.350 -0.004 0.000 0.196 79 E C 0.184 176.947 176.600 0.271 0.000 1.008 79 E CA 0.934 57.510 56.400 0.292 0.000 0.852 79 E CB 0.364 30.148 29.700 0.142 0.000 0.783 79 E HN 0.176 nan 8.360 nan 0.000 0.505 80 D N -0.193 120.366 120.400 0.265 0.000 2.300 80 D HA 0.039 4.677 4.640 -0.004 0.000 0.218 80 D C -1.141 175.287 176.300 0.213 0.000 1.326 80 D CA -0.228 53.894 54.000 0.204 0.000 0.942 80 D CB 1.091 41.975 40.800 0.140 0.000 1.495 80 D HN -0.262 nan 8.370 nan 0.000 0.545 81 V N 3.076 123.096 119.914 0.177 0.000 2.585 81 V HA 0.434 4.552 4.120 -0.004 0.000 0.296 81 V C 1.723 177.881 176.094 0.107 0.000 1.035 81 V CA 0.884 63.255 62.300 0.119 0.000 1.084 81 V CB 1.204 33.000 31.823 -0.046 0.000 0.953 81 V HN 0.577 nan 8.190 nan 0.000 0.483 82 G N 2.726 111.599 108.800 0.121 0.000 3.048 82 G HA2 0.020 3.978 3.960 -0.004 0.000 0.151 82 G HA3 0.020 3.978 3.960 -0.004 0.000 0.151 82 G C 0.975 175.915 174.900 0.066 0.000 1.803 82 G CA 0.430 45.587 45.100 0.094 0.000 1.047 82 G HN 0.710 nan 8.290 nan 0.000 0.513 83 E N -0.261 119.977 120.200 0.063 0.000 2.051 83 E HA -0.054 4.294 4.350 -0.004 0.000 0.192 83 E C -0.233 176.388 176.600 0.035 0.000 0.991 83 E CA 1.081 57.512 56.400 0.052 0.000 0.799 83 E CB 0.073 29.808 29.700 0.058 0.000 0.748 83 E HN 0.424 nan 8.360 nan 0.000 0.449 84 D N -2.639 117.778 120.400 0.030 0.000 2.602 84 D HA 0.260 4.898 4.640 -0.004 0.000 0.236 84 D C -0.128 176.127 176.300 -0.076 0.000 1.209 84 D CA 0.097 54.073 54.000 -0.040 0.000 0.831 84 D CB 1.799 42.594 40.800 -0.009 0.000 1.478 84 D HN 0.082 nan 8.370 nan 0.000 0.438 85 A N 1.094 123.716 122.820 -0.330 0.000 1.843 85 A HA 0.183 4.501 4.320 -0.004 0.000 0.213 85 A C 0.633 178.123 177.584 -0.156 0.000 1.202 85 A CA 0.968 52.609 52.037 -0.661 0.000 0.607 85 A CB 0.054 18.059 19.000 -1.658 0.000 0.847 85 A HN 0.474 nan 8.150 nan 0.000 0.445 86 L N -0.971 120.198 121.223 -0.091 0.000 2.455 86 L HA 0.560 4.898 4.340 -0.004 0.000 0.264 86 L C -1.537 175.443 176.870 0.184 0.000 0.968 86 L CA -0.309 54.683 54.840 0.253 0.000 0.827 86 L CB 2.527 44.847 42.059 0.435 0.000 1.317 86 L HN 0.119 nan 8.230 nan 0.000 0.407 87 T N 4.511 119.145 114.554 0.134 0.000 2.841 87 T HA 0.464 4.811 4.350 -0.004 0.000 0.283 87 T C -0.995 173.654 174.700 -0.085 0.000 1.000 87 T CA -0.354 61.723 62.100 -0.038 0.000 0.977 87 T CB 1.716 70.427 68.868 -0.262 0.000 0.979 87 T HN 0.447 nan 8.240 nan 0.000 0.446 88 L N 4.050 125.210 121.223 -0.105 0.000 2.268 88 L HA 0.402 4.740 4.340 -0.004 0.000 0.289 88 L C 1.065 177.779 176.870 -0.260 0.000 1.064 88 L CA 0.060 54.809 54.840 -0.150 0.000 0.824 88 L CB 0.220 42.214 42.059 -0.110 0.000 1.202 88 L HN 0.453 nan 8.230 nan 0.000 0.433 89 K N 1.966 122.102 120.400 -0.440 0.000 2.314 89 K HA 0.245 4.563 4.320 -0.004 0.000 0.198 89 K C 0.071 176.410 176.600 -0.436 0.000 1.045 89 K CA 0.229 56.174 56.287 -0.570 0.000 0.988 89 K CB 0.207 32.045 32.500 -1.103 0.000 0.783 89 K HN 0.584 nan 8.250 nan 0.000 0.484 90 S N 0.237 115.727 115.700 -0.350 0.000 2.570 90 S HA 0.169 4.636 4.470 -0.004 0.000 0.286 90 S C -0.540 173.971 174.600 -0.148 0.000 1.099 90 S CA -0.704 57.390 58.200 -0.176 0.000 0.913 90 S CB 2.426 65.605 63.200 -0.035 0.000 1.085 90 S HN 0.113 nan 8.310 nan 0.000 0.480 91 S N 1.118 116.733 115.700 -0.141 0.000 2.642 91 S HA 0.442 4.909 4.470 -0.004 0.000 0.308 91 S C 0.486 175.037 174.600 -0.081 0.000 1.255 91 S CA 0.973 59.094 58.200 -0.132 0.000 1.057 91 S CB -0.749 62.378 63.200 -0.122 0.000 0.785 91 S HN 1.175 nan 8.310 nan 0.000 0.500 92 G N 3.121 111.874 108.800 -0.078 0.000 2.327 92 G HA2 0.347 4.305 3.960 -0.004 0.000 0.291 92 G HA3 0.347 4.305 3.960 -0.004 0.000 0.291 92 G C -1.336 173.531 174.900 -0.054 0.000 1.290 92 G CA -0.578 44.492 45.100 -0.051 0.000 0.857 92 G HN 0.687 nan 8.290 nan 0.000 0.520 93 T N 0.550 115.078 114.554 -0.043 0.000 2.786 93 T HA 0.576 4.924 4.350 -0.004 0.000 0.283 93 T C -0.187 174.480 174.700 -0.054 0.000 0.992 93 T CA -0.329 61.742 62.100 -0.049 0.000 0.954 93 T CB 1.561 70.406 68.868 -0.039 0.000 0.934 93 T HN 0.667 nan 8.240 nan 0.000 0.440 94 V N 4.900 124.764 119.914 -0.083 0.000 2.407 94 V HA 0.422 4.540 4.120 -0.004 0.000 0.278 94 V C 0.107 176.124 176.094 -0.129 0.000 1.037 94 V CA -0.850 61.386 62.300 -0.106 0.000 0.900 94 V CB 1.065 32.794 31.823 -0.156 0.000 0.983 94 V HN 0.771 nan 8.190 nan 0.000 0.459 95 N N 4.362 123.001 118.700 -0.102 0.000 2.442 95 N HA 0.564 5.302 4.740 -0.004 0.000 0.274 95 N C -1.098 174.349 175.510 -0.104 0.000 1.002 95 N CA -0.336 52.653 53.050 -0.102 0.000 0.910 95 N CB 2.431 40.885 38.487 -0.054 0.000 1.244 95 N HN 0.482 nan 8.380 nan 0.000 0.492 96 I N 1.398 121.872 120.570 -0.159 0.000 2.377 96 I HA 0.271 4.439 4.170 -0.004 0.000 0.293 96 I C 0.099 176.207 176.117 -0.015 0.000 0.987 96 I CA -0.286 60.951 61.300 -0.105 0.000 1.185 96 I CB 1.513 39.334 38.000 -0.297 0.000 1.341 96 I HN 0.405 nan 8.210 nan 0.000 0.455 97 S N 4.032 119.775 115.700 0.072 0.000 2.571 97 S HA 0.916 5.384 4.470 -0.004 0.000 0.284 97 S C -0.146 174.553 174.600 0.165 0.000 1.128 97 S CA -0.258 58.004 58.200 0.104 0.000 0.970 97 S CB 1.505 64.741 63.200 0.060 0.000 1.039 97 S HN 1.401 nan 8.310 nan 0.000 0.485 98 G N 1.687 110.611 108.800 0.208 0.000 2.750 98 G HA2 0.362 4.320 3.960 -0.004 0.000 0.228 98 G HA3 0.362 4.320 3.960 -0.004 0.000 0.228 98 G C 0.651 175.737 174.900 0.311 0.000 1.367 98 G CA 0.110 45.330 45.100 0.200 0.000 0.871 98 G HN 2.711 nan 8.290 nan 0.000 0.560 99 G N -1.566 107.341 108.800 0.179 0.000 2.645 99 G HA2 0.469 4.427 3.960 -0.004 0.000 0.239 99 G HA3 0.469 4.427 3.960 -0.004 0.000 0.239 99 G C 0.340 175.120 174.900 -0.200 0.000 1.331 99 G CA 1.340 46.523 45.100 0.137 0.000 0.890 99 G HN 3.085 nan 8.290 nan 0.000 0.572 100 A N -1.593 121.035 122.820 -0.319 0.000 2.608 100 A HA 1.083 5.400 4.320 -0.004 0.000 0.292 100 A C -0.251 177.094 177.584 -0.398 0.000 1.066 100 A CA 0.535 52.120 52.037 -0.753 0.000 0.676 100 A CB 0.990 19.803 19.000 -0.313 0.000 1.277 100 A HN 2.726 nan 8.150 nan 0.000 0.413 101 A N 0.533 122.960 122.820 -0.656 0.000 2.408 101 A HA 0.780 5.098 4.320 -0.004 0.000 0.295 101 A C -1.635 175.616 177.584 -0.555 0.000 1.040 101 A CA -0.298 51.607 52.037 -0.220 0.000 0.707 101 A CB 0.685 19.645 19.000 -0.066 0.000 1.235 101 A HN 1.048 nan 8.150 nan 0.000 0.418 102 Y N 0.703 121.032 120.300 0.048 0.000 2.536 102 Y HA 0.543 5.091 4.550 -0.003 0.000 0.347 102 Y C 0.558 176.477 175.900 0.031 0.000 1.000 102 Y CA -0.815 57.301 58.100 0.027 0.000 1.051 102 Y CB 1.866 40.347 38.460 0.034 0.000 1.259 102 Y HN 0.813 nan 8.280 nan 0.000 0.468 103 K N 0.067 120.579 120.400 0.187 0.000 3.257 103 K HA -0.154 4.164 4.320 -0.004 0.000 0.270 103 K C -0.752 175.905 176.600 0.095 0.000 0.984 103 K CA 0.618 56.981 56.287 0.127 0.000 0.739 103 K CB -1.293 31.293 32.500 0.144 0.000 1.351 103 K HN 0.628 nan 8.250 nan 0.000 0.463 104 A N 0.784 123.626 122.820 0.037 0.000 2.260 104 A HA 0.300 4.617 4.320 -0.004 0.000 0.312 104 A C 0.684 178.281 177.584 0.023 0.000 1.321 104 A CA -0.591 51.453 52.037 0.012 0.000 0.928 104 A CB 0.181 19.129 19.000 -0.087 0.000 1.158 104 A HN 0.457 nan 8.150 nan 0.000 0.542 105 Y N 2.152 122.442 120.300 -0.016 0.000 2.151 105 Y HA -0.232 4.316 4.550 -0.004 0.000 0.284 105 Y C 1.522 177.408 175.900 -0.022 0.000 1.166 105 Y CA 2.850 60.943 58.100 -0.011 0.000 1.163 105 Y CB 0.250 38.708 38.460 -0.004 0.000 0.974 105 Y HN 0.787 nan 8.280 nan 0.000 0.511 106 D N -1.415 119.005 120.400 0.033 0.000 3.029 106 D HA 0.112 4.750 4.640 -0.004 0.000 0.181 106 D C -0.707 175.558 176.300 -0.059 0.000 1.356 106 D CA 0.028 54.004 54.000 -0.040 0.000 1.532 106 D CB 0.098 40.940 40.800 0.070 0.000 1.204 106 D HN 0.087 nan 8.370 nan 0.000 0.184 107 K N 0.870 121.240 120.400 -0.050 0.000 2.123 107 K HA 0.464 4.782 4.320 -0.004 0.000 0.259 107 K C 0.663 177.142 176.600 -0.203 0.000 0.960 107 K CA -0.557 55.668 56.287 -0.104 0.000 0.872 107 K CB 2.545 35.003 32.500 -0.069 0.000 1.079 107 K HN 0.063 nan 8.250 nan 0.000 0.440 108 V N 1.159 120.879 119.914 -0.323 0.000 2.278 108 V HA 0.040 4.158 4.120 -0.004 0.000 0.238 108 V C 0.372 175.982 176.094 -0.806 0.000 1.039 108 V CA 0.937 62.827 62.300 -0.683 0.000 1.017 108 V CB -0.313 31.034 31.823 -0.793 0.000 0.657 108 V HN 0.618 nan 8.190 nan 0.000 0.462 109 F N 0.613 120.443 119.950 -0.201 0.000 2.427 109 F HA 0.628 5.154 4.527 -0.002 0.000 0.346 109 F C 0.038 175.772 175.800 -0.110 0.000 1.120 109 F CA -0.584 57.309 58.000 -0.178 0.000 1.033 109 F CB 1.369 40.252 39.000 -0.194 0.000 1.126 109 F HN 0.039 nan 8.300 nan 0.000 0.462 110 Q N 4.230 124.078 119.800 0.079 0.000 2.333 110 Q HA 0.467 4.804 4.340 -0.004 0.000 0.268 110 Q C -1.593 174.419 176.000 0.020 0.000 1.007 110 Q CA -0.432 55.386 55.803 0.027 0.000 0.810 110 Q CB 1.033 29.763 28.738 -0.013 0.000 1.264 110 Q HN 0.487 nan 8.270 nan 0.000 0.452 111 I N 4.300 124.889 120.570 0.031 0.000 2.330 111 I HA 0.324 4.492 4.170 -0.004 0.000 0.289 111 I C -0.189 175.965 176.117 0.063 0.000 1.001 111 I CA -0.435 60.880 61.300 0.025 0.000 1.193 111 I CB 1.236 39.265 38.000 0.048 0.000 1.345 111 I HN 0.673 nan 8.210 nan 0.000 0.461 112 N N 4.580 123.278 118.700 -0.002 0.000 2.235 112 N HA 0.453 5.191 4.740 -0.004 0.000 0.231 112 N C -0.072 175.396 175.510 -0.069 0.000 1.177 112 N CA 0.035 53.101 53.050 0.028 0.000 0.874 112 N CB 1.392 39.842 38.487 -0.062 0.000 1.097 112 N HN 0.733 nan 8.380 nan 0.000 0.518 113 A N -0.550 122.122 122.820 -0.247 0.000 2.609 113 A HA 0.817 5.135 4.320 -0.004 0.000 0.291 113 A C -0.899 176.212 177.584 -0.788 0.000 1.096 113 A CA -0.704 50.968 52.037 -0.608 0.000 0.684 113 A CB 0.567 19.359 19.000 -0.347 0.000 1.282 113 A HN 0.095 nan 8.150 nan 0.000 0.412 114 A N -0.351 121.912 122.820 -0.927 0.000 2.483 114 A HA 0.673 4.991 4.320 -0.004 0.000 0.238 114 A C 0.862 178.332 177.584 -0.190 0.000 1.070 114 A CA 1.011 52.792 52.037 -0.425 0.000 0.770 114 A CB -0.157 18.686 19.000 -0.262 0.000 1.008 114 A HN 2.731 nan 8.150 nan 0.000 0.497 115 G N -0.310 108.448 108.800 -0.070 0.000 2.336 115 G HA2 0.516 4.474 3.960 -0.004 0.000 0.286 115 G HA3 0.516 4.474 3.960 -0.004 0.000 0.286 115 G C -0.832 174.054 174.900 -0.023 0.000 1.269 115 G CA 0.102 45.168 45.100 -0.056 0.000 0.873 115 G HN 1.061 nan 8.290 nan 0.000 0.494 116 T N -0.055 114.477 114.554 -0.036 0.000 2.906 116 T HA 0.721 5.069 4.350 -0.004 0.000 0.295 116 T C -1.036 173.624 174.700 -0.067 0.000 1.061 116 T CA -0.285 61.794 62.100 -0.034 0.000 1.000 116 T CB 1.938 70.787 68.868 -0.031 0.000 1.103 116 T HN 0.954 nan 8.240 nan 0.000 0.486 117 I N 2.431 122.950 120.570 -0.084 0.000 2.586 117 I HA 0.413 4.581 4.170 -0.004 0.000 0.288 117 I C -1.581 174.443 176.117 -0.155 0.000 1.147 117 I CA -0.648 60.555 61.300 -0.162 0.000 1.047 117 I CB 1.237 39.109 38.000 -0.213 0.000 1.244 117 I HN 0.462 nan 8.210 nan 0.000 0.429 118 N N 8.464 127.065 118.700 -0.166 0.000 2.372 118 N HA 0.571 5.309 4.740 -0.004 0.000 0.291 118 N C -1.181 174.212 175.510 -0.194 0.000 1.024 118 N CA -0.298 52.672 53.050 -0.133 0.000 0.873 118 N CB 2.586 41.023 38.487 -0.084 0.000 1.206 118 N HN 0.471 nan 8.380 nan 0.000 0.486 119 I N 2.304 122.764 120.570 -0.183 0.000 2.410 119 I HA 0.358 4.526 4.170 -0.004 0.000 0.286 119 I C -0.081 175.992 176.117 -0.074 0.000 1.009 119 I CA -0.499 60.664 61.300 -0.228 0.000 1.111 119 I CB 1.362 39.170 38.000 -0.319 0.000 1.262 119 I HN 0.163 nan 8.210 nan 0.000 0.443 120 R N 4.321 124.812 120.500 -0.015 0.000 2.670 120 R HA 0.465 4.803 4.340 -0.004 0.000 0.289 120 R C -0.360 176.019 176.300 0.131 0.000 0.965 120 R CA -1.090 55.039 56.100 0.049 0.000 0.899 120 R CB 1.368 31.686 30.300 0.029 0.000 1.173 120 R HN 0.627 nan 8.270 nan 0.000 0.456 121 N N 0.673 119.453 118.700 0.134 0.000 2.714 121 N HA -0.267 4.471 4.740 -0.004 0.000 0.252 121 N C -1.278 174.369 175.510 0.228 0.000 1.014 121 N CA 0.598 53.736 53.050 0.146 0.000 0.735 121 N CB -0.991 37.559 38.487 0.105 0.000 0.924 121 N HN 0.412 nan 8.380 nan 0.000 0.540 122 F N 0.338 120.324 119.950 0.061 0.000 2.508 122 F HA 0.614 5.140 4.527 -0.003 0.000 0.325 122 F C 0.415 176.247 175.800 0.054 0.000 1.090 122 F CA -1.284 56.762 58.000 0.077 0.000 0.945 122 F CB 1.137 40.202 39.000 0.108 0.000 1.156 122 F HN -0.080 nan 8.300 nan 0.000 0.463 123 R N 3.951 124.181 120.500 -0.450 0.000 2.294 123 R HA 0.778 5.115 4.340 -0.004 0.000 0.319 123 R C -1.826 174.120 176.300 -0.591 0.000 0.984 123 R CA -0.493 55.399 56.100 -0.345 0.000 0.861 123 R CB 1.131 31.282 30.300 -0.248 0.000 1.104 123 R HN 0.709 nan 8.270 nan 0.000 0.451 124 A N 3.667 126.329 122.820 -0.264 0.000 2.402 124 A HA 0.483 4.800 4.320 -0.004 0.000 0.291 124 A C -1.670 175.819 177.584 -0.158 0.000 1.051 124 A CA -0.679 51.194 52.037 -0.273 0.000 0.716 124 A CB 1.292 20.315 19.000 0.039 0.000 1.223 124 A HN 0.752 nan 8.150 nan 0.000 0.425 125 D N 1.713 121.989 120.400 -0.207 0.000 2.780 125 D HA 0.481 5.118 4.640 -0.004 0.000 0.242 125 D C -0.822 175.516 176.300 0.062 0.000 1.135 125 D CA 0.453 54.462 54.000 0.014 0.000 0.859 125 D CB 1.311 42.225 40.800 0.190 0.000 1.530 125 D HN 0.675 nan 8.370 nan 0.000 0.493 126 D N 2.660 123.085 120.400 0.041 0.000 3.437 126 D HA -0.158 4.479 4.640 -0.004 0.000 0.243 126 D C -1.153 175.142 176.300 -0.007 0.000 1.104 126 D CA 1.255 55.270 54.000 0.026 0.000 1.009 126 D CB -1.050 39.790 40.800 0.067 0.000 0.937 126 D HN 0.528 nan 8.370 nan 0.000 0.417 127 I N -1.919 118.625 120.570 -0.044 0.000 3.042 127 I HA 0.843 5.011 4.170 -0.004 0.000 0.310 127 I C 1.371 177.428 176.117 -0.101 0.000 1.117 127 I CA -0.665 60.591 61.300 -0.073 0.000 1.003 127 I CB 1.649 39.600 38.000 -0.083 0.000 1.228 127 I HN 0.043 nan 8.210 nan 0.000 0.443 128 G N 2.403 111.129 108.800 -0.123 0.000 2.456 128 G HA2 0.092 4.050 3.960 -0.004 0.000 0.213 128 G HA3 0.092 4.050 3.960 -0.004 0.000 0.213 128 G C 0.362 175.207 174.900 -0.091 0.000 1.215 128 G CA 0.616 45.636 45.100 -0.134 0.000 0.805 128 G HN 0.754 nan 8.290 nan 0.000 0.537 129 K N -0.461 119.892 120.400 -0.079 0.000 2.508 129 K HA 0.412 4.730 4.320 -0.004 0.000 0.260 129 K C 0.070 176.636 176.600 -0.056 0.000 0.949 129 K CA -0.946 55.307 56.287 -0.056 0.000 0.834 129 K CB 1.963 34.444 32.500 -0.032 0.000 1.365 129 K HN 0.008 nan 8.250 nan 0.000 0.437 130 L N 0.823 122.030 121.223 -0.026 0.000 2.044 130 L HA 0.073 4.411 4.340 -0.004 0.000 0.205 130 L C -0.015 176.907 176.870 0.087 0.000 1.075 130 L CA 1.480 56.327 54.840 0.013 0.000 0.747 130 L CB 0.366 42.465 42.059 0.066 0.000 0.903 130 L HN 0.487 nan 8.230 nan 0.000 0.435 131 V N 0.885 120.854 119.914 0.091 0.000 2.525 131 V HA 0.467 4.585 4.120 -0.004 0.000 0.299 131 V C -0.310 175.829 176.094 0.074 0.000 1.034 131 V CA -0.818 61.554 62.300 0.121 0.000 0.863 131 V CB 1.730 33.624 31.823 0.118 0.000 0.999 131 V HN 0.061 nan 8.190 nan 0.000 0.423 132 R N 2.810 123.338 120.500 0.047 0.000 2.494 132 R HA 0.437 4.775 4.340 -0.004 0.000 0.305 132 R C -0.459 175.850 176.300 0.015 0.000 0.959 132 R CA -0.592 55.519 56.100 0.018 0.000 0.864 132 R CB 2.210 32.507 30.300 -0.005 0.000 1.159 132 R HN 0.865 nan 8.270 nan 0.000 0.446 133 Q N 2.667 122.460 119.800 -0.011 0.000 2.314 133 Q HA 0.031 4.368 4.340 -0.004 0.000 0.258 133 Q C -0.338 175.637 176.000 -0.041 0.000 0.954 133 Q CA -0.407 55.390 55.803 -0.011 0.000 0.890 133 Q CB 0.748 29.447 28.738 -0.064 0.000 1.210 133 Q HN 0.354 nan 8.270 nan 0.000 0.410 134 N N 2.399 121.097 118.700 -0.003 0.000 2.131 134 N HA -0.067 4.671 4.740 -0.004 0.000 0.276 134 N C -0.370 175.089 175.510 -0.086 0.000 1.295 134 N CA 0.999 54.036 53.050 -0.021 0.000 0.818 134 N CB 0.429 38.935 38.487 0.031 0.000 1.049 134 N HN 0.714 nan 8.380 nan 0.000 0.484 135 G N 2.187 110.945 108.800 -0.069 0.000 2.368 135 G HA2 0.332 4.290 3.960 -0.004 0.000 0.233 135 G HA3 0.332 4.290 3.960 -0.004 0.000 0.233 135 G C 1.186 176.024 174.900 -0.104 0.000 1.267 135 G CA 0.096 45.147 45.100 -0.082 0.000 0.873 135 G HN 1.123 nan 8.290 nan 0.000 0.539 136 G N 1.034 109.761 108.800 -0.120 0.000 2.480 136 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.246 136 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.246 136 G C 1.099 175.889 174.900 -0.185 0.000 1.073 136 G CA 1.498 46.523 45.100 -0.125 0.000 0.643 136 G HN 2.098 nan 8.290 nan 0.000 0.525 137 T N -0.665 113.730 114.554 -0.265 0.000 2.906 137 T HA 0.447 4.795 4.350 -0.004 0.000 0.320 137 T C 1.290 175.702 174.700 -0.481 0.000 1.088 137 T CA 1.450 63.286 62.100 -0.439 0.000 1.120 137 T CB 1.316 69.705 68.868 -0.798 0.000 1.000 137 T HN 1.256 nan 8.240 nan 0.000 0.550 138 T N -1.407 112.894 114.554 -0.421 0.000 3.084 138 T HA 0.218 4.566 4.350 -0.004 0.000 0.270 138 T C 0.343 174.931 174.700 -0.186 0.000 1.008 138 T CA -0.732 61.210 62.100 -0.265 0.000 0.900 138 T CB -0.668 68.115 68.868 -0.143 0.000 1.084 138 T HN 0.767 nan 8.240 nan 0.000 0.538 139 Y N 1.207 121.482 120.300 -0.042 0.000 2.330 139 Y HA 0.554 5.101 4.550 -0.005 0.000 0.341 139 Y C 0.435 176.312 175.900 -0.038 0.000 1.278 139 Y CA -2.152 55.927 58.100 -0.035 0.000 1.453 139 Y CB 0.463 38.904 38.460 -0.032 0.000 1.342 139 Y HN -0.051 nan 8.280 nan 0.000 0.590 140 K N 1.436 121.973 120.400 0.229 0.000 2.312 140 K HA 0.519 4.837 4.320 -0.004 0.000 0.287 140 K C -1.659 175.048 176.600 0.177 0.000 1.062 140 K CA -0.403 55.968 56.287 0.140 0.000 0.934 140 K CB 0.417 32.967 32.500 0.083 0.000 1.027 140 K HN 0.678 nan 8.250 nan 0.000 0.478 141 V N 4.850 124.851 119.914 0.145 0.000 2.604 141 V HA 0.274 4.392 4.120 -0.004 0.000 0.305 141 V C -0.577 175.584 176.094 0.111 0.000 1.043 141 V CA -1.009 61.366 62.300 0.125 0.000 0.888 141 V CB 1.929 33.835 31.823 0.138 0.000 0.995 141 V HN 0.505 nan 8.190 nan 0.000 0.429 142 V N 6.299 126.259 119.914 0.077 0.000 2.350 142 V HA 0.436 4.554 4.120 -0.004 0.000 0.276 142 V C 0.046 176.178 176.094 0.063 0.000 1.028 142 V CA -0.167 62.176 62.300 0.072 0.000 0.860 142 V CB 1.197 33.040 31.823 0.033 0.000 0.990 142 V HN 0.809 nan 8.190 nan 0.000 0.453 143 M N 5.023 124.684 119.600 0.101 0.000 2.205 143 M HA 0.482 4.960 4.480 -0.004 0.000 0.344 143 M C -0.466 175.854 176.300 0.033 0.000 1.085 143 M CA -0.252 55.091 55.300 0.072 0.000 1.001 143 M CB 1.490 34.183 32.600 0.156 0.000 1.626 143 M HN 0.589 nan 8.290 nan 0.000 0.442 144 N N 2.472 121.164 118.700 -0.013 0.000 2.371 144 N HA 0.589 5.326 4.740 -0.004 0.000 0.291 144 N C -2.171 173.317 175.510 -0.037 0.000 1.053 144 N CA -0.503 52.538 53.050 -0.015 0.000 0.870 144 N CB 1.889 40.364 38.487 -0.020 0.000 1.503 144 N HN 0.434 nan 8.380 nan 0.000 0.485 145 V N 2.846 122.749 119.914 -0.018 0.000 2.444 145 V HA 0.487 4.605 4.120 -0.004 0.000 0.294 145 V C -0.544 175.554 176.094 0.007 0.000 1.022 145 V CA -0.600 61.689 62.300 -0.018 0.000 0.850 145 V CB 1.387 33.195 31.823 -0.025 0.000 0.992 145 V HN 0.666 nan 8.190 nan 0.000 0.426 146 E N 3.742 123.952 120.200 0.018 0.000 2.234 146 E HA 0.435 4.783 4.350 -0.004 0.000 0.266 146 E C -0.313 176.319 176.600 0.052 0.000 0.877 146 E CA -0.709 55.710 56.400 0.031 0.000 0.758 146 E CB 1.427 31.140 29.700 0.021 0.000 1.170 146 E HN 0.706 nan 8.360 nan 0.000 0.415 147 N N 0.951 119.686 118.700 0.057 0.000 2.727 147 N HA -0.185 4.553 4.740 -0.004 0.000 0.249 147 N C -0.649 174.913 175.510 0.086 0.000 1.048 147 N CA 0.550 53.639 53.050 0.064 0.000 0.714 147 N CB -1.360 37.159 38.487 0.052 0.000 0.959 147 N HN 0.350 nan 8.380 nan 0.000 0.544 148 C N 0.316 119.680 119.300 0.105 0.000 2.354 148 C HA 0.533 4.991 4.460 -0.004 0.000 0.381 148 C C 0.993 176.063 174.990 0.134 0.000 1.240 148 C CA -0.647 58.455 59.018 0.140 0.000 2.089 148 C CB 1.653 29.495 27.740 0.171 0.000 2.234 148 C HN 0.482 nan 8.230 nan 0.000 0.544 149 N N 1.084 119.867 118.700 0.138 0.000 2.549 149 N HA 0.428 5.166 4.740 -0.004 0.000 0.281 149 N C -1.611 173.990 175.510 0.152 0.000 1.084 149 N CA -0.270 52.875 53.050 0.157 0.000 0.862 149 N CB 0.352 38.900 38.487 0.102 0.000 1.333 149 N HN 0.440 nan 8.380 nan 0.000 0.523 150 I N 2.372 123.052 120.570 0.183 0.000 2.362 150 I HA 0.415 4.582 4.170 -0.004 0.000 0.289 150 I C 0.176 176.355 176.117 0.105 0.000 0.994 150 I CA -0.592 60.783 61.300 0.126 0.000 1.158 150 I CB 0.669 38.731 38.000 0.102 0.000 1.315 150 I HN 0.569 nan 8.210 nan 0.000 0.451 151 S N 5.593 121.329 115.700 0.060 0.000 2.569 151 S HA 0.703 5.171 4.470 -0.004 0.000 0.280 151 S C -0.353 174.247 174.600 -0.000 0.000 1.111 151 S CA -1.020 57.188 58.200 0.013 0.000 0.887 151 S CB 2.373 65.601 63.200 0.047 0.000 1.095 151 S HN 0.596 nan 8.310 nan 0.000 0.476 152 R N -0.089 120.395 120.500 -0.026 0.000 2.992 152 R HA -0.088 4.250 4.340 -0.004 0.000 0.263 152 R C -1.177 175.104 176.300 -0.032 0.000 0.902 152 R CA 0.288 56.373 56.100 -0.025 0.000 0.667 152 R CB -2.095 28.201 30.300 -0.006 0.000 1.504 152 R HN 0.546 nan 8.270 nan 0.000 0.489 153 V N 2.292 122.183 119.914 -0.040 0.000 2.370 153 V HA 0.088 4.206 4.120 -0.004 0.000 0.279 153 V C 1.532 177.589 176.094 -0.062 0.000 1.029 153 V CA -0.452 61.817 62.300 -0.052 0.000 0.870 153 V CB 1.771 33.564 31.823 -0.050 0.000 0.984 153 V HN 0.419 nan 8.190 nan 0.000 0.451 154 K N 2.101 122.452 120.400 -0.082 0.000 2.097 154 K HA -0.126 4.191 4.320 -0.004 0.000 0.205 154 K C 1.093 177.651 176.600 -0.071 0.000 1.050 154 K CA 1.836 58.069 56.287 -0.090 0.000 0.938 154 K CB 0.194 32.609 32.500 -0.141 0.000 0.718 154 K HN 0.797 nan 8.250 nan 0.000 0.442 155 D N -1.520 118.840 120.400 -0.067 0.000 3.165 155 D HA 0.190 4.828 4.640 -0.004 0.000 0.264 155 D C -0.820 175.454 176.300 -0.044 0.000 1.363 155 D CA 0.493 54.462 54.000 -0.050 0.000 1.166 155 D CB 0.780 41.550 40.800 -0.049 0.000 1.291 155 D HN 0.068 nan 8.370 nan 0.000 0.390 156 A N -0.500 122.291 122.820 -0.048 0.000 2.610 156 A HA 0.508 4.825 4.320 -0.004 0.000 0.291 156 A C 0.089 177.626 177.584 -0.077 0.000 1.086 156 A CA -0.517 51.487 52.037 -0.055 0.000 0.677 156 A CB 0.236 19.234 19.000 -0.004 0.000 1.278 156 A HN 0.107 nan 8.150 nan 0.000 0.414 157 I N -0.505 119.980 120.570 -0.142 0.000 2.296 157 I HA 0.021 4.189 4.170 -0.004 0.000 0.242 157 I C -0.144 175.935 176.117 -0.063 0.000 1.087 157 I CA 1.078 62.297 61.300 -0.136 0.000 1.393 157 I CB 0.042 37.889 38.000 -0.254 0.000 1.093 157 I HN 0.355 nan 8.210 nan 0.000 0.421 158 L N 1.022 122.213 121.223 -0.053 0.000 2.313 158 L HA 0.465 4.803 4.340 -0.004 0.000 0.283 158 L C -0.184 176.881 176.870 0.326 0.000 1.013 158 L CA -0.036 54.894 54.840 0.150 0.000 0.816 158 L CB 1.287 43.430 42.059 0.140 0.000 1.236 158 L HN 0.067 nan 8.230 nan 0.000 0.419 159 R N 1.291 121.940 120.500 0.248 0.000 2.621 159 R HA 0.780 5.118 4.340 -0.004 0.000 0.284 159 R C -1.117 175.129 176.300 -0.090 0.000 0.998 159 R CA -0.255 55.912 56.100 0.112 0.000 0.895 159 R CB 2.005 32.328 30.300 0.038 0.000 1.195 159 R HN 0.685 nan 8.270 nan 0.000 0.450 160 T N 0.177 114.526 114.554 -0.342 0.000 2.762 160 T HA 0.328 4.676 4.350 -0.004 0.000 0.301 160 T C -1.150 173.331 174.700 -0.365 0.000 1.299 160 T CA -0.488 61.347 62.100 -0.441 0.000 1.005 160 T CB 1.492 69.875 68.868 -0.809 0.000 1.377 160 T HN 0.639 nan 8.240 nan 0.000 0.504 161 D N 0.629 120.846 120.400 -0.306 0.000 2.525 161 D HA 0.187 4.825 4.640 -0.004 0.000 0.231 161 D C 0.065 176.231 176.300 -0.224 0.000 1.216 161 D CA 0.009 53.872 54.000 -0.229 0.000 0.813 161 D CB 1.006 41.699 40.800 -0.178 0.000 1.108 161 D HN 0.383 nan 8.370 nan 0.000 0.524 162 S N 0.727 116.266 115.700 -0.268 0.000 2.499 162 S HA 0.199 4.667 4.470 -0.004 0.000 0.279 162 S C 1.353 175.847 174.600 -0.177 0.000 1.219 162 S CA -0.346 57.727 58.200 -0.212 0.000 1.062 162 S CB 1.269 64.332 63.200 -0.229 0.000 0.978 162 S HN 0.052 nan 8.310 nan 0.000 0.489 163 S N 2.757 118.390 115.700 -0.111 0.000 2.607 163 S HA -0.025 4.443 4.470 -0.004 0.000 0.224 163 S C 1.211 175.792 174.600 -0.032 0.000 0.969 163 S CA 0.693 58.853 58.200 -0.067 0.000 0.927 163 S CB -0.638 62.533 63.200 -0.048 0.000 0.772 163 S HN 0.874 nan 8.310 nan 0.000 0.533 164 T N -1.897 112.638 114.554 -0.031 0.000 3.023 164 T HA 0.289 4.637 4.350 -0.004 0.000 0.253 164 T C 0.580 175.301 174.700 0.034 0.000 1.038 164 T CA -0.321 61.783 62.100 0.005 0.000 0.962 164 T CB -0.059 68.813 68.868 0.007 0.000 1.018 164 T HN 0.212 nan 8.240 nan 0.000 0.521 165 S N 3.153 118.862 115.700 0.015 0.000 2.562 165 S HA 0.456 4.924 4.470 -0.004 0.000 0.281 165 S C 0.557 175.328 174.600 0.286 0.000 1.333 165 S CA -0.521 57.733 58.200 0.089 0.000 1.052 165 S CB 0.748 63.926 63.200 -0.036 0.000 0.884 165 S HN 0.734 nan 8.310 nan 0.000 0.506 166 T N -0.469 114.259 114.554 0.291 0.000 2.912 166 T HA 0.784 5.132 4.350 -0.004 0.000 0.288 166 T C -0.136 174.647 174.700 0.137 0.000 1.030 166 T CA -0.908 61.314 62.100 0.203 0.000 1.020 166 T CB 1.813 70.714 68.868 0.056 0.000 1.056 166 T HN 0.634 nan 8.240 nan 0.000 0.480 167 G N 0.997 109.620 108.800 -0.295 0.000 2.643 167 G HA2 0.620 4.578 3.960 -0.004 0.000 0.305 167 G HA3 0.620 4.578 3.960 -0.004 0.000 0.305 167 G C -1.314 173.495 174.900 -0.152 0.000 1.387 167 G CA -1.036 43.878 45.100 -0.309 0.000 0.982 167 G HN 0.867 nan 8.290 nan 0.000 0.501 168 R N 2.612 123.155 120.500 0.072 0.000 2.483 168 R HA 0.606 4.944 4.340 -0.004 0.000 0.303 168 R C -1.271 175.113 176.300 0.138 0.000 0.987 168 R CA -0.666 55.482 56.100 0.080 0.000 0.881 168 R CB 1.180 31.485 30.300 0.009 0.000 1.177 168 R HN 0.441 nan 8.270 nan 0.000 0.451 169 I N 4.680 125.366 120.570 0.192 0.000 2.436 169 I HA 0.408 4.575 4.170 -0.004 0.000 0.289 169 I C -0.911 175.240 176.117 0.057 0.000 1.010 169 I CA -1.039 60.287 61.300 0.044 0.000 1.098 169 I CB 2.195 40.106 38.000 -0.148 0.000 1.266 169 I HN 0.279 nan 8.210 nan 0.000 0.434 170 V N 6.237 126.176 119.914 0.041 0.000 2.686 170 V HA 0.373 4.490 4.120 -0.004 0.000 0.306 170 V C -0.197 175.929 176.094 0.054 0.000 1.065 170 V CA -0.648 61.681 62.300 0.048 0.000 0.894 170 V CB 2.048 33.892 31.823 0.035 0.000 1.004 170 V HN 0.889 nan 8.190 nan 0.000 0.424 171 N N 2.229 120.966 118.700 0.063 0.000 2.716 171 N HA -0.148 4.590 4.740 -0.004 0.000 0.250 171 N C 0.054 175.613 175.510 0.082 0.000 1.033 171 N CA 1.348 54.437 53.050 0.065 0.000 0.727 171 N CB -0.729 37.786 38.487 0.047 0.000 0.950 171 N HN 0.710 nan 8.380 nan 0.000 0.541 172 T N 0.646 115.269 114.554 0.115 0.000 2.856 172 T HA 0.423 4.771 4.350 -0.004 0.000 0.283 172 T C 0.562 175.399 174.700 0.228 0.000 1.008 172 T CA -0.746 61.442 62.100 0.146 0.000 0.997 172 T CB 1.898 70.836 68.868 0.116 0.000 0.992 172 T HN 0.034 nan 8.240 nan 0.000 0.454 173 R N 2.286 122.916 120.500 0.216 0.000 2.349 173 R HA 0.554 4.891 4.340 -0.004 0.000 0.299 173 R C -1.038 175.517 176.300 0.426 0.000 1.027 173 R CA -0.709 55.555 56.100 0.273 0.000 0.958 173 R CB 0.750 31.152 30.300 0.171 0.000 1.047 173 R HN 0.783 nan 8.270 nan 0.000 0.468 174 Y N -2.086 118.364 120.300 0.250 0.000 2.571 174 Y HA 0.624 5.172 4.550 -0.003 0.000 0.341 174 Y C -0.990 174.666 175.900 -0.406 0.000 1.076 174 Y CA -1.100 56.994 58.100 -0.010 0.000 1.029 174 Y CB 2.106 40.542 38.460 -0.038 0.000 1.308 174 Y HN 0.508 nan 8.280 nan 0.000 0.461 175 S N 2.701 118.168 115.700 -0.388 0.000 2.603 175 S HA 0.441 4.909 4.470 -0.004 0.000 0.274 175 S C -1.374 173.085 174.600 -0.236 0.000 1.168 175 S CA -0.747 57.081 58.200 -0.620 0.000 0.963 175 S CB 0.303 62.761 63.200 -1.238 0.000 1.078 175 S HN 0.934 nan 8.310 nan 0.000 0.477 176 N N 1.387 119.995 118.700 -0.153 0.000 2.727 176 N HA -0.121 4.617 4.740 -0.004 0.000 0.251 176 N C -0.942 174.549 175.510 -0.031 0.000 1.040 176 N CA 0.800 53.807 53.050 -0.072 0.000 0.712 176 N CB -1.313 37.130 38.487 -0.074 0.000 0.912 176 N HN 0.415 nan 8.380 nan 0.000 0.545 177 V N 1.034 120.957 119.914 0.016 0.000 2.334 177 V HA 0.207 4.325 4.120 -0.004 0.000 0.281 177 V C -1.004 175.083 176.094 -0.011 0.000 1.016 177 V CA -1.191 61.111 62.300 0.002 0.000 0.832 177 V CB 1.867 33.708 31.823 0.030 0.000 0.999 177 V HN 0.051 nan 8.190 nan 0.000 0.439 178 P HA -0.062 nan 4.420 nan 0.000 0.214 178 P C 0.359 177.642 177.300 -0.028 0.000 1.163 178 P CA 1.226 64.312 63.100 -0.023 0.000 0.889 178 P CB 0.131 31.816 31.700 -0.026 0.000 0.790 179 T N -3.009 111.511 114.554 -0.057 0.000 2.903 179 T HA 0.430 4.778 4.350 -0.004 0.000 0.299 179 T C 0.858 175.448 174.700 -0.183 0.000 1.093 179 T CA -0.790 61.267 62.100 -0.072 0.000 1.002 179 T CB 1.501 70.362 68.868 -0.011 0.000 1.127 179 T HN -0.219 nan 8.240 nan 0.000 0.488 180 L N -0.443 120.601 121.223 -0.297 0.000 2.068 180 L HA 0.266 4.604 4.340 -0.004 0.000 0.204 180 L C -0.047 176.424 176.870 -0.665 0.000 1.076 180 L CA 1.218 55.695 54.840 -0.605 0.000 0.753 180 L CB -0.147 41.399 42.059 -0.855 0.000 0.910 180 L HN 0.492 nan 8.230 nan 0.000 0.439 181 F N -0.917 118.977 119.950 -0.092 0.000 2.561 181 F HA 0.548 5.075 4.527 -0.001 0.000 0.321 181 F C -0.041 175.840 175.800 0.134 0.000 1.065 181 F CA -0.865 57.121 58.000 -0.023 0.000 0.934 181 F CB 1.645 40.511 39.000 -0.225 0.000 1.215 181 F HN -0.296 nan 8.300 nan 0.000 0.471 182 K N 0.664 121.374 120.400 0.518 0.000 2.656 182 K HA 0.519 4.837 4.320 -0.004 0.000 0.253 182 K C 0.090 176.807 176.600 0.194 0.000 1.002 182 K CA 0.047 56.511 56.287 0.294 0.000 0.880 182 K CB 1.432 34.014 32.500 0.137 0.000 1.232 182 K HN 0.898 nan 8.250 nan 0.000 0.456 183 G N 3.001 111.879 108.800 0.129 0.000 2.184 183 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.206 183 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.206 183 G C -0.463 174.338 174.900 -0.164 0.000 0.995 183 G CA -0.368 44.686 45.100 -0.077 0.000 0.651 183 G HN 0.419 nan 8.290 nan 0.000 0.511 184 F N 1.836 121.781 119.950 -0.008 0.000 2.429 184 F HA 0.513 5.037 4.527 -0.005 0.000 0.348 184 F C 1.042 176.810 175.800 -0.053 0.000 1.109 184 F CA -0.168 57.809 58.000 -0.040 0.000 1.232 184 F CB 0.911 39.867 39.000 -0.073 0.000 1.157 184 F HN 0.064 nan 8.300 nan 0.000 0.564 185 K N 1.591 122.045 120.400 0.090 0.000 2.355 185 K HA 0.133 4.450 4.320 -0.004 0.000 0.270 185 K C 0.013 176.634 176.600 0.035 0.000 1.003 185 K CA -0.377 55.933 56.287 0.039 0.000 0.957 185 K CB 0.509 33.017 32.500 0.013 0.000 0.939 185 K HN 0.698 nan 8.250 nan 0.000 0.482 186 S N 1.525 117.229 115.700 0.006 0.000 2.593 186 S HA 0.103 4.571 4.470 -0.004 0.000 0.300 186 S C 1.056 175.636 174.600 -0.034 0.000 1.267 186 S CA 0.824 59.012 58.200 -0.021 0.000 1.065 186 S CB 0.330 63.521 63.200 -0.016 0.000 0.807 186 S HN 0.946 nan 8.310 nan 0.000 0.499 187 G N 3.369 112.129 108.800 -0.067 0.000 2.217 187 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.246 187 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.246 187 G C 0.503 175.351 174.900 -0.086 0.000 0.990 187 G CA 0.074 45.132 45.100 -0.069 0.000 0.627 187 G HN 0.615 nan 8.290 nan 0.000 0.522 188 N N 1.195 119.847 118.700 -0.081 0.000 2.268 188 N HA 0.236 4.973 4.740 -0.004 0.000 0.204 188 N C 0.528 175.881 175.510 -0.262 0.000 1.124 188 N CA 1.102 54.110 53.050 -0.070 0.000 0.838 188 N CB 0.547 39.082 38.487 0.081 0.000 0.994 188 N HN 0.762 nan 8.380 nan 0.000 0.489 189 T N -2.123 112.167 114.554 -0.441 0.000 2.856 189 T HA 0.676 5.024 4.350 -0.004 0.000 0.283 189 T C -0.112 174.239 174.700 -0.581 0.000 1.008 189 T CA -0.694 60.873 62.100 -0.889 0.000 0.997 189 T CB 2.194 70.263 68.868 -1.333 0.000 0.992 189 T HN -0.127 nan 8.240 nan 0.000 0.454 190 T N 0.877 115.132 114.554 -0.498 0.000 2.893 190 T HA 0.833 5.181 4.350 -0.004 0.000 0.291 190 T C -0.750 173.916 174.700 -0.056 0.000 1.028 190 T CA -0.971 61.005 62.100 -0.206 0.000 0.995 190 T CB 1.695 70.499 68.868 -0.107 0.000 1.051 190 T HN 1.182 nan 8.240 nan 0.000 0.470 191 A N 1.809 124.642 122.820 0.021 0.000 2.540 191 A HA 0.863 5.180 4.320 -0.004 0.000 0.297 191 A C -0.647 176.977 177.584 0.066 0.000 1.056 191 A CA -0.908 51.194 52.037 0.109 0.000 0.700 191 A CB 1.339 20.460 19.000 0.202 0.000 1.280 191 A HN 1.271 nan 8.150 nan 0.000 0.398 192 S N 0.044 115.783 115.700 0.064 0.000 2.547 192 S HA 0.712 5.179 4.470 -0.004 0.000 0.270 192 S C 0.494 175.130 174.600 0.060 0.000 1.150 192 S CA 0.063 58.295 58.200 0.054 0.000 0.850 192 S CB 1.103 64.323 63.200 0.034 0.000 1.118 192 S HN 2.706 nan 8.310 nan 0.000 0.461 193 G N 1.462 110.298 108.800 0.060 0.000 2.153 193 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.252 193 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.252 193 G C -0.190 174.761 174.900 0.085 0.000 0.994 193 G CA 0.133 45.269 45.100 0.060 0.000 0.698 193 G HN 0.796 nan 8.290 nan 0.000 0.521 194 N N -0.039 118.733 118.700 0.120 0.000 2.476 194 N HA 0.636 5.374 4.740 -0.004 0.000 0.275 194 N C -0.325 175.287 175.510 0.170 0.000 1.190 194 N CA 0.295 53.460 53.050 0.191 0.000 0.977 194 N CB 1.192 39.846 38.487 0.278 0.000 1.200 194 N HN 0.094 nan 8.380 nan 0.000 0.515 195 T N 0.617 115.262 114.554 0.151 0.000 3.031 195 T HA 0.140 4.488 4.350 -0.004 0.000 0.305 195 T C -0.467 174.007 174.700 -0.377 0.000 0.985 195 T CA -0.573 61.514 62.100 -0.022 0.000 1.008 195 T CB 1.646 70.523 68.868 0.015 0.000 1.005 195 T HN 0.324 nan 8.240 nan 0.000 0.444 196 Q N 3.285 122.724 119.800 -0.602 0.000 2.286 196 Q HA 0.528 4.865 4.340 -0.004 0.000 0.257 196 Q C -1.162 174.647 176.000 -0.319 0.000 0.941 196 Q CA -0.425 54.821 55.803 -0.928 0.000 0.912 196 Q CB 0.574 28.963 28.738 -0.582 0.000 1.192 196 Q HN 0.794 nan 8.270 nan 0.000 0.410 197 Y N 0.000 120.087 120.300 -0.355 0.000 2.660 197 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 197 Y CA 0.000 57.992 58.100 -0.179 0.000 1.940 197 Y CB 0.000 38.380 38.460 -0.134 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758