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 1suz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI ATTYTNXXXE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV AXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.445 174.600 -0.259 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 3 L N 1.567 122.465 121.223 -0.543 0.000 1.989 3 L HA 0.177 4.532 4.340 0.025 0.000 0.211 3 L C 2.649 179.297 176.870 -0.371 0.000 1.071 3 L CA 2.419 56.769 54.840 -0.816 0.000 0.749 3 L CB -0.911 40.851 42.059 -0.495 0.000 0.890 3 L HN 0.882 nan 8.230 nan 0.000 0.431 4 R N -0.487 119.844 120.500 -0.281 0.000 2.073 4 R HA -0.164 4.191 4.340 0.025 0.000 0.234 4 R C 2.377 178.422 176.300 -0.425 0.000 1.134 4 R CA 1.888 57.649 56.100 -0.565 0.000 0.952 4 R CB -0.372 29.492 30.300 -0.727 0.000 0.850 4 R HN 0.728 nan 8.270 nan 0.000 0.433 5 S N 0.136 115.672 115.700 -0.274 0.000 2.387 5 S HA -0.096 4.389 4.470 0.025 0.000 0.226 5 S C 1.445 175.943 174.600 -0.170 0.000 1.026 5 S CA 1.187 59.263 58.200 -0.208 0.000 0.972 5 S CB -0.175 62.955 63.200 -0.117 0.000 0.814 5 S HN 0.288 nan 8.310 nan 0.000 0.477 6 D N 1.443 121.767 120.400 -0.125 0.000 2.144 6 D HA -0.001 4.653 4.640 0.025 0.000 0.199 6 D C 1.849 178.082 176.300 -0.112 0.000 0.984 6 D CA 0.703 54.670 54.000 -0.054 0.000 0.834 6 D CB -0.469 40.383 40.800 0.086 0.000 0.955 6 D HN 0.331 nan 8.370 nan 0.000 0.465 7 L N 0.876 121.990 121.223 -0.181 0.000 2.027 7 L HA -0.076 4.278 4.340 0.025 0.000 0.206 7 L C 2.119 178.837 176.870 -0.254 0.000 1.074 7 L CA 1.371 56.097 54.840 -0.190 0.000 0.745 7 L CB -0.549 41.397 42.059 -0.188 0.000 0.898 7 L HN -0.000 nan 8.230 nan 0.000 0.433 8 I N -0.275 120.079 120.570 -0.360 0.000 2.226 8 I HA -0.284 3.901 4.170 0.025 0.000 0.245 8 I C 2.036 177.809 176.117 -0.573 0.000 1.100 8 I CA 1.080 62.054 61.300 -0.542 0.000 1.374 8 I CB -0.681 36.938 38.000 -0.635 0.000 1.057 8 I HN 0.349 nan 8.210 nan 0.000 0.413 9 N N 1.370 119.884 118.700 -0.310 0.000 2.120 9 N HA -0.124 4.631 4.740 0.025 0.000 0.188 9 N C 1.925 177.418 175.510 -0.029 0.000 1.024 9 N CA 1.697 54.682 53.050 -0.108 0.000 0.852 9 N CB -0.375 38.095 38.487 -0.027 0.000 1.003 9 N HN 0.378 nan 8.380 nan 0.000 0.424 10 A N 0.842 123.624 122.820 -0.063 0.000 1.929 10 A HA 0.018 4.353 4.320 0.025 0.000 0.216 10 A C 2.362 179.941 177.584 -0.007 0.000 1.176 10 A CA 0.721 52.744 52.037 -0.022 0.000 0.628 10 A CB -0.567 18.407 19.000 -0.042 0.000 0.816 10 A HN 0.186 nan 8.150 nan 0.000 0.444 11 L N -1.877 119.308 121.223 -0.063 0.000 2.027 11 L HA -0.169 4.186 4.340 0.025 0.000 0.206 11 L C 2.563 179.517 176.870 0.140 0.000 1.074 11 L CA 1.124 55.963 54.840 -0.002 0.000 0.745 11 L CB -0.697 41.295 42.059 -0.112 0.000 0.898 11 L HN 0.362 nan 8.230 nan 0.000 0.433 12 Y N 0.764 121.077 120.300 0.020 0.000 2.097 12 Y HA -0.294 4.270 4.550 0.023 0.000 0.282 12 Y C 2.557 178.499 175.900 0.071 0.000 1.152 12 Y CA 1.095 59.220 58.100 0.041 0.000 1.136 12 Y CB -0.855 37.619 38.460 0.023 0.000 0.975 12 Y HN 0.258 nan 8.280 nan 0.000 0.498 13 D N -0.411 120.131 120.400 0.237 0.000 2.097 13 D HA -0.155 4.500 4.640 0.025 0.000 0.195 13 D C 2.176 178.579 176.300 0.173 0.000 0.989 13 D CA 1.468 55.562 54.000 0.157 0.000 0.827 13 D CB -0.329 40.538 40.800 0.111 0.000 0.966 13 D HN 0.297 nan 8.370 nan 0.000 0.456 14 E N 0.751 121.070 120.200 0.198 0.000 2.058 14 E HA -0.202 4.163 4.350 0.025 0.000 0.194 14 E C 1.707 178.606 176.600 0.500 0.000 0.997 14 E CA 1.285 57.856 56.400 0.286 0.000 0.801 14 E CB -0.326 29.398 29.700 0.040 0.000 0.746 14 E HN 0.108 nan 8.360 nan 0.000 0.450 15 N N -0.577 118.429 118.700 0.510 0.000 2.205 15 N HA -0.182 4.573 4.740 0.025 0.000 0.186 15 N C 1.629 177.302 175.510 0.273 0.000 1.015 15 N CA 1.322 54.667 53.050 0.492 0.000 0.862 15 N CB 0.013 38.723 38.487 0.371 0.000 0.986 15 N HN 0.145 nan 8.380 nan 0.000 0.429 16 Q N -0.201 119.710 119.800 0.185 0.000 2.123 16 Q HA -0.035 4.319 4.340 0.025 0.000 0.199 16 Q C 2.006 178.014 176.000 0.013 0.000 0.966 16 Q CA 0.960 56.812 55.803 0.081 0.000 0.845 16 Q CB -0.051 28.716 28.738 0.047 0.000 0.907 16 Q HN 0.315 nan 8.270 nan 0.000 0.439 17 K N -0.527 119.839 120.400 -0.056 0.000 2.116 17 K HA -0.005 4.330 4.320 0.025 0.000 0.203 17 K C 0.377 176.636 176.600 -0.567 0.000 1.052 17 K CA 0.730 56.781 56.287 -0.394 0.000 0.952 17 K CB -0.095 32.000 32.500 -0.674 0.000 0.729 17 K HN 0.262 nan 8.250 nan 0.000 0.446 18 Y N 0.379 120.820 120.300 0.235 0.000 2.446 18 Y HA 0.492 5.057 4.550 0.024 0.000 0.345 18 Y C -0.552 175.475 175.900 0.212 0.000 0.984 18 Y CA -1.920 56.333 58.100 0.256 0.000 1.058 18 Y CB 1.461 40.144 38.460 0.372 0.000 1.220 18 Y HN -0.061 nan 8.280 nan 0.000 0.455 19 D N 2.026 122.619 120.400 0.321 0.000 2.453 19 D HA 0.312 4.967 4.640 0.025 0.000 0.238 19 D C -0.753 175.676 176.300 0.215 0.000 1.088 19 D CA -0.311 53.841 54.000 0.253 0.000 0.854 19 D CB 2.003 42.924 40.800 0.201 0.000 1.076 19 D HN 0.198 nan 8.370 nan 0.000 0.533 20 V N 1.896 121.887 119.914 0.128 0.000 2.655 20 V HA 0.042 4.177 4.120 0.025 0.000 0.300 20 V C 1.506 177.664 176.094 0.107 0.000 1.044 20 V CA -0.062 62.277 62.300 0.065 0.000 1.095 20 V CB 0.940 32.697 31.823 -0.110 0.000 0.952 20 V HN 0.888 nan 8.190 nan 0.000 0.485 21 C N 1.768 121.089 119.300 0.036 0.000 3.785 21 C HA 0.766 5.241 4.460 0.025 0.000 0.312 21 C C 0.667 175.630 174.990 -0.044 0.000 1.566 21 C CA 0.095 59.098 59.018 -0.026 0.000 1.837 21 C CB -0.699 27.000 27.740 -0.069 0.000 2.826 21 C HN 1.102 nan 8.230 nan 0.000 0.667 22 G N 1.148 109.942 108.800 -0.010 0.000 2.441 22 G HA2 0.544 4.518 3.960 0.025 0.000 0.294 22 G HA3 0.544 4.518 3.960 0.025 0.000 0.294 22 G C -1.670 173.256 174.900 0.044 0.000 1.393 22 G CA -0.241 44.870 45.100 0.018 0.000 0.796 22 G HN 0.917 nan 8.290 nan 0.000 0.494 23 I N -1.357 119.270 120.570 0.096 0.000 2.441 23 I HA 0.856 5.040 4.170 0.025 0.000 0.295 23 I C -0.583 175.635 176.117 0.168 0.000 0.994 23 I CA -1.138 60.218 61.300 0.094 0.000 1.144 23 I CB 2.059 40.094 38.000 0.058 0.000 1.314 23 I HN 0.577 nan 8.210 nan 0.000 0.445 24 I N 4.691 125.334 120.570 0.123 0.000 2.603 24 I HA 0.534 4.718 4.170 0.025 0.000 0.300 24 I C 0.221 176.417 176.117 0.132 0.000 1.017 24 I CA -0.292 61.091 61.300 0.138 0.000 1.098 24 I CB 2.022 40.071 38.000 0.080 0.000 1.279 24 I HN 0.956 nan 8.210 nan 0.000 0.437 25 S N 5.110 120.910 115.700 0.166 0.000 2.687 25 S HA 0.551 5.036 4.470 0.025 0.000 0.283 25 S C 0.965 175.611 174.600 0.078 0.000 1.170 25 S CA -0.138 58.140 58.200 0.129 0.000 1.008 25 S CB 1.706 65.024 63.200 0.197 0.000 1.026 25 S HN 0.817 nan 8.310 nan 0.000 0.541 26 A N 0.464 123.316 122.820 0.054 0.000 2.076 26 A HA -0.034 4.301 4.320 0.025 0.000 0.220 26 A C 1.625 179.231 177.584 0.037 0.000 1.160 26 A CA 1.512 53.572 52.037 0.037 0.000 0.653 26 A CB -0.897 18.119 19.000 0.026 0.000 0.801 26 A HN 0.866 nan 8.150 nan 0.000 0.455 27 E N -1.513 118.715 120.200 0.047 0.000 2.502 27 E HA 0.315 4.680 4.350 0.025 0.000 0.194 27 E C 1.249 177.870 176.600 0.034 0.000 1.062 27 E CA 0.715 57.138 56.400 0.038 0.000 0.867 27 E CB -0.064 29.661 29.700 0.042 0.000 0.888 27 E HN 0.722 nan 8.360 nan 0.000 0.510 28 G N 0.986 109.812 108.800 0.043 0.000 2.175 28 G HA2 -0.343 3.631 3.960 0.025 0.000 0.244 28 G HA3 -0.343 3.631 3.960 0.025 0.000 0.244 28 G C 0.286 175.202 174.900 0.026 0.000 0.982 28 G CA 0.164 45.284 45.100 0.034 0.000 0.641 28 G HN 0.256 nan 8.290 nan 0.000 0.527 29 K N 0.539 120.956 120.400 0.029 0.000 2.276 29 K HA 0.652 4.987 4.320 0.025 0.000 0.283 29 K C -0.021 176.553 176.600 -0.044 0.000 1.044 29 K CA -0.595 55.659 56.287 -0.054 0.000 0.944 29 K CB 0.306 32.746 32.500 -0.098 0.000 1.012 29 K HN 0.218 nan 8.250 nan 0.000 0.472 30 I N 4.550 125.050 120.570 -0.117 0.000 2.404 30 I HA 0.227 4.412 4.170 0.025 0.000 0.293 30 I C -1.066 174.964 176.117 -0.145 0.000 0.992 30 I CA -0.917 60.374 61.300 -0.015 0.000 1.149 30 I CB 1.120 39.156 38.000 0.061 0.000 1.315 30 I HN 0.520 nan 8.210 nan 0.000 0.446 31 Y N 6.860 127.214 120.300 0.090 0.000 2.335 31 Y HA 0.420 4.987 4.550 0.028 0.000 0.338 31 Y C -2.133 173.817 175.900 0.083 0.000 0.977 31 Y CA -2.735 55.418 58.100 0.088 0.000 1.114 31 Y CB 0.847 39.331 38.460 0.038 0.000 1.182 31 Y HN 0.352 nan 8.280 nan 0.000 0.463 32 P HA 0.103 nan 4.420 nan 0.000 0.272 32 P C -0.556 176.793 177.300 0.082 0.000 1.240 32 P CA -0.177 63.000 63.100 0.129 0.000 0.791 32 P CB 1.357 33.159 31.700 0.171 0.000 0.978 33 L N 0.417 121.652 121.223 0.020 0.000 2.418 33 L HA 0.458 4.813 4.340 0.025 0.000 0.265 33 L C 1.470 178.335 176.870 -0.009 0.000 1.143 33 L CA -0.426 54.408 54.840 -0.009 0.000 0.809 33 L CB 0.418 42.452 42.059 -0.042 0.000 1.124 33 L HN 0.456 nan 8.230 nan 0.000 0.456 34 G N -0.170 108.619 108.800 -0.019 0.000 2.504 34 G HA2 0.336 4.311 3.960 0.025 0.000 0.288 34 G HA3 0.336 4.311 3.960 0.025 0.000 0.288 34 G C 0.624 175.508 174.900 -0.026 0.000 1.182 34 G CA -0.146 44.945 45.100 -0.015 0.000 0.894 34 G HN 0.724 nan 8.290 nan 0.000 0.521 35 S N -0.635 115.057 115.700 -0.013 0.000 2.524 35 S HA 0.047 4.532 4.470 0.025 0.000 0.216 35 S C 0.641 175.246 174.600 0.008 0.000 0.987 35 S CA 0.139 58.340 58.200 0.001 0.000 0.909 35 S CB -0.189 63.017 63.200 0.011 0.000 0.781 35 S HN 0.743 nan 8.310 nan 0.000 0.521 36 D N 1.388 121.782 120.400 -0.009 0.000 2.360 36 D HA 0.034 4.688 4.640 0.025 0.000 0.242 36 D C 1.154 177.467 176.300 0.021 0.000 1.184 36 D CA 0.078 54.075 54.000 -0.004 0.000 0.930 36 D CB 0.723 41.515 40.800 -0.013 0.000 1.161 36 D HN 0.059 nan 8.370 nan 0.000 0.447 37 T N -0.487 114.102 114.554 0.059 0.000 2.759 37 T HA -0.222 4.143 4.350 0.025 0.000 0.269 37 T C 2.098 176.835 174.700 0.062 0.000 1.042 37 T CA 3.152 65.324 62.100 0.121 0.000 1.140 37 T CB -0.559 68.403 68.868 0.156 0.000 0.864 37 T HN 0.611 nan 8.240 nan 0.000 0.455 38 K N 0.626 121.045 120.400 0.031 0.000 2.074 38 K HA -0.030 4.304 4.320 0.025 0.000 0.209 38 K C 2.461 179.046 176.600 -0.025 0.000 1.048 38 K CA 1.934 58.229 56.287 0.013 0.000 0.926 38 K CB -1.418 31.085 32.500 0.006 0.000 0.713 38 K HN 0.445 nan 8.250 nan 0.000 0.444 39 V N 1.173 121.057 119.914 -0.051 0.000 2.270 39 V HA -0.182 3.953 4.120 0.025 0.000 0.245 39 V C 2.530 178.503 176.094 -0.202 0.000 1.043 39 V CA 1.479 63.717 62.300 -0.105 0.000 1.014 39 V CB -0.344 31.422 31.823 -0.095 0.000 0.645 39 V HN 0.497 nan 8.190 nan 0.000 0.447 40 L N 0.988 122.068 121.223 -0.238 0.000 2.046 40 L HA -0.140 4.214 4.340 0.025 0.000 0.208 40 L C 2.793 179.442 176.870 -0.369 0.000 1.077 40 L CA 2.449 56.991 54.840 -0.496 0.000 0.747 40 L CB -1.560 40.189 42.059 -0.517 0.000 0.896 40 L HN 0.641 nan 8.230 nan 0.000 0.432 41 S N -1.365 114.306 115.700 -0.049 0.000 2.368 41 S HA -0.170 4.315 4.470 0.025 0.000 0.225 41 S C 1.964 176.556 174.600 -0.014 0.000 1.030 41 S CA 1.653 59.899 58.200 0.078 0.000 0.999 41 S CB -0.718 62.565 63.200 0.138 0.000 0.844 41 S HN 0.352 nan 8.310 nan 0.000 0.459 42 T N 2.497 117.009 114.554 -0.070 0.000 2.746 42 T HA 0.028 4.393 4.350 0.025 0.000 0.267 42 T C 1.649 176.271 174.700 -0.130 0.000 1.039 42 T CA 1.546 63.604 62.100 -0.070 0.000 1.142 42 T CB -0.461 68.364 68.868 -0.071 0.000 0.866 42 T HN 0.288 nan 8.240 nan 0.000 0.444 43 I N 0.609 121.003 120.570 -0.294 0.000 2.252 43 I HA -0.020 4.165 4.170 0.025 0.000 0.245 43 I C 1.800 177.686 176.117 -0.384 0.000 1.102 43 I CA 0.874 61.943 61.300 -0.385 0.000 1.385 43 I CB -0.796 36.832 38.000 -0.620 0.000 1.064 43 I HN 0.159 nan 8.210 nan 0.000 0.414 44 F N 0.853 120.615 119.950 -0.314 0.000 2.234 44 F HA -0.112 4.429 4.527 0.023 0.000 0.299 44 F C 2.443 178.125 175.800 -0.197 0.000 1.087 44 F CA 0.936 58.622 58.000 -0.524 0.000 1.340 44 F CB -1.029 37.382 39.000 -0.982 0.000 1.031 44 F HN 0.193 nan 8.300 nan 0.000 0.500 45 E N 0.270 120.532 120.200 0.103 0.000 2.047 45 E HA -0.178 4.187 4.350 0.025 0.000 0.191 45 E C 2.326 179.055 176.600 0.215 0.000 0.987 45 E CA 1.164 57.684 56.400 0.201 0.000 0.799 45 E CB -0.407 29.386 29.700 0.154 0.000 0.752 45 E HN 0.362 nan 8.360 nan 0.000 0.449 46 L N 0.098 121.400 121.223 0.131 0.000 2.093 46 L HA -0.155 4.200 4.340 0.025 0.000 0.208 46 L C 2.432 179.398 176.870 0.160 0.000 1.085 46 L CA 0.749 55.664 54.840 0.126 0.000 0.755 46 L CB -0.363 41.733 42.059 0.060 0.000 0.904 46 L HN 0.118 nan 8.230 nan 0.000 0.435 47 F N 0.726 120.671 119.950 -0.007 0.000 2.161 47 F HA -0.257 4.283 4.527 0.022 0.000 0.300 47 F C 2.539 178.370 175.800 0.052 0.000 1.089 47 F CA 1.796 59.802 58.000 0.009 0.000 1.282 47 F CB -0.136 38.870 39.000 0.011 0.000 1.010 47 F HN -0.040 nan 8.300 nan 0.000 0.485 48 S N 0.111 115.938 115.700 0.212 0.000 2.436 48 S HA -0.070 4.415 4.470 0.025 0.000 0.228 48 S C 1.836 176.378 174.600 -0.098 0.000 1.014 48 S CA 0.577 58.832 58.200 0.092 0.000 0.950 48 S CB -0.235 63.111 63.200 0.244 0.000 0.784 48 S HN 0.385 nan 8.310 nan 0.000 0.504 49 R N 1.518 122.008 120.500 -0.017 0.000 2.094 49 R HA -0.121 4.234 4.340 0.025 0.000 0.239 49 R C -0.689 175.532 176.300 -0.132 0.000 1.137 49 R CA 1.757 57.820 56.100 -0.062 0.000 0.943 49 R CB -1.897 28.504 30.300 0.168 0.000 0.850 49 R HN 0.357 nan 8.270 nan 0.000 0.433 50 P HA -0.107 nan 4.420 nan 0.000 0.217 50 P C 1.188 178.403 177.300 -0.142 0.000 1.150 50 P CA 1.192 64.222 63.100 -0.116 0.000 0.832 50 P CB -0.039 31.582 31.700 -0.131 0.000 0.787 51 I N -1.097 119.365 120.570 -0.180 0.000 2.099 51 I HA -0.247 3.938 4.170 0.025 0.000 0.239 51 I C 2.325 178.346 176.117 -0.160 0.000 1.066 51 I CA 1.550 62.753 61.300 -0.161 0.000 1.324 51 I CB -0.760 37.139 38.000 -0.167 0.000 1.037 51 I HN -0.141 nan 8.210 nan 0.000 0.401 52 I N 0.797 121.224 120.570 -0.239 0.000 2.151 52 I HA -0.349 3.836 4.170 0.025 0.000 0.243 52 I C 2.322 178.320 176.117 -0.198 0.000 1.080 52 I CA 1.938 63.064 61.300 -0.291 0.000 1.339 52 I CB -0.548 37.072 38.000 -0.634 0.000 1.039 52 I HN 0.312 nan 8.210 nan 0.000 0.409 53 N N 0.762 119.359 118.700 -0.171 0.000 2.120 53 N HA -0.229 4.526 4.740 0.025 0.000 0.188 53 N C 1.871 177.353 175.510 -0.047 0.000 1.024 53 N CA 1.258 54.260 53.050 -0.081 0.000 0.852 53 N CB -0.065 38.394 38.487 -0.047 0.000 1.003 53 N HN 0.180 nan 8.380 nan 0.000 0.424 54 K N 0.224 120.591 120.400 -0.055 0.000 2.026 54 K HA -0.101 4.233 4.320 0.025 0.000 0.208 54 K C 1.524 178.123 176.600 -0.001 0.000 1.048 54 K CA 1.097 57.366 56.287 -0.030 0.000 0.929 54 K CB -0.036 32.439 32.500 -0.042 0.000 0.713 54 K HN 0.147 nan 8.250 nan 0.000 0.439 55 I N 1.390 121.956 120.570 -0.007 0.000 2.353 55 I HA -0.142 4.043 4.170 0.025 0.000 0.248 55 I C 2.560 178.742 176.117 0.110 0.000 1.119 55 I CA 1.183 62.517 61.300 0.056 0.000 1.417 55 I CB -1.559 36.444 38.000 0.005 0.000 1.078 55 I HN 0.211 nan 8.210 nan 0.000 0.421 56 A N 0.752 123.590 122.820 0.030 0.000 1.902 56 A HA -0.204 4.131 4.320 0.025 0.000 0.217 56 A C 2.255 179.930 177.584 0.151 0.000 1.181 56 A CA 1.506 53.580 52.037 0.061 0.000 0.623 56 A CB -0.598 18.404 19.000 0.003 0.000 0.818 56 A HN 0.460 nan 8.150 nan 0.000 0.443 57 E N -0.440 119.806 120.200 0.077 0.000 2.077 57 E HA -0.226 4.139 4.350 0.025 0.000 0.193 57 E C 2.104 178.736 176.600 0.054 0.000 0.989 57 E CA 1.339 57.771 56.400 0.052 0.000 0.800 57 E CB -0.175 29.533 29.700 0.015 0.000 0.746 57 E HN 0.653 nan 8.360 nan 0.000 0.452 58 K N 0.550 120.982 120.400 0.053 0.000 2.103 58 K HA -0.184 4.150 4.320 0.025 0.000 0.207 58 K C 1.570 178.119 176.600 -0.086 0.000 1.048 58 K CA 1.287 57.561 56.287 -0.022 0.000 0.930 58 K CB -0.033 32.446 32.500 -0.035 0.000 0.716 58 K HN 0.280 nan 8.250 nan 0.000 0.444 59 H N -1.153 117.975 119.070 0.096 0.000 2.533 59 H HA 0.078 4.649 4.556 0.025 0.000 0.271 59 H C 0.784 176.220 175.328 0.180 0.000 1.000 59 H CA 0.778 56.929 56.048 0.171 0.000 1.149 59 H CB 0.680 30.587 29.762 0.241 0.000 1.375 59 H HN 0.581 nan 8.280 nan 0.000 0.582 60 G N 0.777 109.673 108.800 0.160 0.000 2.147 60 G HA2 -0.288 3.687 3.960 0.025 0.000 0.244 60 G HA3 -0.288 3.687 3.960 0.025 0.000 0.244 60 G C -0.412 174.449 174.900 -0.065 0.000 1.005 60 G CA -0.121 44.988 45.100 0.016 0.000 0.713 60 G HN 0.401 nan 8.290 nan 0.000 0.515 61 Y N -0.520 119.752 120.300 -0.046 0.000 2.323 61 Y HA 0.623 5.188 4.550 0.025 0.000 0.331 61 Y C 1.365 177.150 175.900 -0.191 0.000 1.092 61 Y CA -1.069 56.954 58.100 -0.129 0.000 1.150 61 Y CB 0.995 39.399 38.460 -0.092 0.000 1.200 61 Y HN 0.133 nan 8.280 nan 0.000 0.472 62 I N 3.141 123.572 120.570 -0.232 0.000 2.638 62 I HA 0.165 4.350 4.170 0.025 0.000 0.286 62 I C -0.627 175.380 176.117 -0.183 0.000 1.088 62 I CA -0.306 60.806 61.300 -0.313 0.000 1.397 62 I CB 0.744 38.315 38.000 -0.716 0.000 1.414 62 I HN 0.236 nan 8.210 nan 0.000 0.566 63 V N 6.036 125.921 119.914 -0.049 0.000 2.487 63 V HA 0.375 4.510 4.120 0.025 0.000 0.298 63 V C -0.436 175.733 176.094 0.126 0.000 1.028 63 V CA -0.548 61.792 62.300 0.067 0.000 0.860 63 V CB 1.769 33.644 31.823 0.087 0.000 0.991 63 V HN 0.696 nan 8.190 nan 0.000 0.427 64 E N 3.142 123.463 120.200 0.202 0.000 2.256 64 E HA 0.486 4.851 4.350 0.025 0.000 0.268 64 E C -1.084 175.605 176.600 0.149 0.000 0.877 64 E CA -0.643 55.877 56.400 0.200 0.000 0.757 64 E CB 2.741 32.622 29.700 0.302 0.000 1.183 64 E HN 0.687 nan 8.360 nan 0.000 0.418 65 E N 2.404 122.642 120.200 0.064 0.000 2.250 65 E HA 0.355 4.719 4.350 0.025 0.000 0.269 65 E C -2.298 174.268 176.600 -0.057 0.000 1.018 65 E CA -2.043 54.313 56.400 -0.073 0.000 0.873 65 E CB 0.911 30.546 29.700 -0.109 0.000 1.134 65 E HN 0.210 nan 8.360 nan 0.000 0.403 66 P HA 0.085 nan 4.420 nan 0.000 0.275 66 P C 0.070 177.316 177.300 -0.089 0.000 1.228 66 P CA 0.004 63.060 63.100 -0.074 0.000 0.786 66 P CB 0.685 32.353 31.700 -0.054 0.000 0.927 67 K N 0.353 120.686 120.400 -0.111 0.000 2.098 67 K HA 0.162 4.497 4.320 0.025 0.000 0.203 67 K C 1.432 177.944 176.600 -0.147 0.000 1.051 67 K CA 1.658 57.879 56.287 -0.111 0.000 0.957 67 K CB -1.374 31.060 32.500 -0.109 0.000 0.738 67 K HN 0.705 nan 8.250 nan 0.000 0.447 68 Q N 1.132 120.780 119.800 -0.253 0.000 2.294 68 Q HA 0.407 4.761 4.340 0.025 0.000 0.257 68 Q C 0.977 176.880 176.000 -0.162 0.000 0.955 68 Q CA -0.219 55.403 55.803 -0.302 0.000 0.936 68 Q CB 0.970 29.280 28.738 -0.713 0.000 1.188 68 Q HN 0.597 nan 8.270 nan 0.000 0.420 69 Q N 0.909 120.664 119.800 -0.075 0.000 2.297 69 Q HA -0.144 4.211 4.340 0.025 0.000 0.208 69 Q C 0.659 176.684 176.000 0.043 0.000 0.981 69 Q CA 1.881 57.673 55.803 -0.019 0.000 0.876 69 Q CB 0.264 28.994 28.738 -0.014 0.000 0.921 69 Q HN 0.964 nan 8.270 nan 0.000 0.446 70 N N -0.867 117.892 118.700 0.098 0.000 2.320 70 N HA 0.027 4.782 4.740 0.025 0.000 0.237 70 N C -1.064 174.626 175.510 0.300 0.000 1.129 70 N CA -0.119 53.029 53.050 0.163 0.000 0.854 70 N CB 0.146 38.715 38.487 0.137 0.000 1.083 70 N HN 0.049 nan 8.380 nan 0.000 0.504 71 H N -0.137 118.961 119.070 0.046 0.000 2.466 71 H HA 0.314 4.882 4.556 0.019 0.000 0.338 71 H C -1.185 174.194 175.328 0.085 0.000 1.091 71 H CA -1.144 54.945 56.048 0.069 0.000 1.207 71 H CB 0.766 30.539 29.762 0.019 0.000 1.466 71 H HN 0.230 nan 8.280 nan 0.000 0.493 72 Y N 5.750 126.072 120.300 0.037 0.000 2.301 72 Y HA 0.367 4.927 4.550 0.017 0.000 0.328 72 Y C -2.625 173.206 175.900 -0.115 0.000 1.242 72 Y CA -1.804 56.272 58.100 -0.040 0.000 1.323 72 Y CB 0.993 39.415 38.460 -0.063 0.000 1.266 72 Y HN 0.476 nan 8.280 nan 0.000 0.527 73 P HA 0.181 nan 4.420 nan 0.000 0.287 73 P C -0.670 176.379 177.300 -0.419 0.000 1.292 73 P CA -0.325 62.177 63.100 -0.997 0.000 0.879 73 P CB 1.814 32.731 31.700 -1.304 0.000 1.214 74 D N -0.425 119.757 120.400 -0.363 0.000 2.178 74 D HA -0.040 4.615 4.640 0.025 0.000 0.201 74 D C 0.026 175.742 176.300 -0.974 0.000 0.980 74 D CA 1.867 55.514 54.000 -0.588 0.000 0.842 74 D CB -0.042 40.429 40.800 -0.549 0.000 0.948 74 D HN 0.339 nan 8.370 nan 0.000 0.472 75 F N -0.252 119.662 119.950 -0.059 0.000 2.557 75 F HA 0.267 4.811 4.527 0.029 0.000 0.316 75 F C -0.032 175.764 175.800 -0.007 0.000 1.141 75 F CA -0.792 57.201 58.000 -0.013 0.000 0.922 75 F CB 2.133 41.131 39.000 -0.004 0.000 1.194 75 F HN -0.492 nan 8.300 nan 0.000 0.443 76 T N 4.789 119.483 114.554 0.234 0.000 2.771 76 T HA 0.684 5.049 4.350 0.025 0.000 0.281 76 T C -0.823 174.027 174.700 0.249 0.000 0.982 76 T CA -0.421 61.853 62.100 0.290 0.000 0.978 76 T CB 0.776 69.892 68.868 0.414 0.000 0.930 76 T HN 0.172 nan 8.240 nan 0.000 0.447 77 L N 4.818 126.139 121.223 0.163 0.000 2.346 77 L HA 0.702 5.056 4.340 0.025 0.000 0.276 77 L C -0.813 176.226 176.870 0.282 0.000 1.006 77 L CA -0.844 54.070 54.840 0.124 0.000 0.817 77 L CB 1.102 43.114 42.059 -0.077 0.000 1.272 77 L HN 0.731 nan 8.230 nan 0.000 0.421 78 Y N -0.342 120.076 120.300 0.196 0.000 2.558 78 Y HA 0.592 5.156 4.550 0.023 0.000 0.333 78 Y C -1.076 174.741 175.900 -0.139 0.000 1.125 78 Y CA -1.479 56.652 58.100 0.052 0.000 1.039 78 Y CB 1.144 39.500 38.460 -0.174 0.000 1.331 78 Y HN 0.369 nan 8.280 nan 0.000 0.456 79 K N 4.093 124.293 120.400 -0.334 0.000 2.276 79 K HA 0.237 4.572 4.320 0.025 0.000 0.283 79 K C -1.953 174.573 176.600 -0.123 0.000 1.044 79 K CA -1.789 54.238 56.287 -0.433 0.000 0.944 79 K CB 1.285 33.463 32.500 -0.536 0.000 1.012 79 K HN 0.480 nan 8.250 nan 0.000 0.472 80 P HA -0.209 nan 4.420 nan 0.000 0.220 80 P C 0.926 178.228 177.300 0.003 0.000 1.144 80 P CA 1.307 64.420 63.100 0.022 0.000 0.800 80 P CB 0.206 31.891 31.700 -0.026 0.000 0.772 81 S N -1.184 114.483 115.700 -0.055 0.000 2.527 81 S HA -0.004 4.480 4.470 0.025 0.000 0.222 81 S C 0.880 175.448 174.600 -0.054 0.000 0.985 81 S CA 0.179 58.347 58.200 -0.053 0.000 0.921 81 S CB -0.589 62.572 63.200 -0.066 0.000 0.772 81 S HN 0.211 nan 8.310 nan 0.000 0.529 82 E N 1.090 121.256 120.200 -0.057 0.000 3.935 82 E HA 0.247 4.611 4.350 0.025 0.000 0.226 82 E C -2.431 174.125 176.600 -0.073 0.000 1.220 82 E CA -1.736 54.625 56.400 -0.065 0.000 1.226 82 E CB 1.308 30.965 29.700 -0.072 0.000 1.237 82 E HN 0.265 nan 8.360 nan 0.000 0.417 83 P HA -0.162 nan 4.420 nan 0.000 0.218 83 P C 0.396 177.474 177.300 -0.370 0.000 1.146 83 P CA 1.141 64.070 63.100 -0.284 0.000 0.813 83 P CB 0.179 31.706 31.700 -0.289 0.000 0.778 84 N N -1.204 117.356 118.700 -0.233 0.000 2.383 84 N HA 0.023 4.777 4.740 0.025 0.000 0.192 84 N C 0.127 175.521 175.510 -0.192 0.000 1.141 84 N CA 0.430 53.347 53.050 -0.221 0.000 0.851 84 N CB -0.114 38.288 38.487 -0.140 0.000 0.976 84 N HN 0.104 nan 8.380 nan 0.000 0.465 85 K N 0.803 121.100 120.400 -0.172 0.000 2.961 85 K HA 0.205 4.539 4.320 0.025 0.000 0.187 85 K C -0.574 175.955 176.600 -0.120 0.000 1.110 85 K CA -0.258 55.958 56.287 -0.118 0.000 0.968 85 K CB 0.741 33.211 32.500 -0.051 0.000 1.287 85 K HN 0.066 nan 8.250 nan 0.000 0.578 86 K N 1.186 121.423 120.400 -0.271 0.000 2.154 86 K HA 0.402 4.737 4.320 0.025 0.000 0.264 86 K C 0.030 176.527 176.600 -0.172 0.000 1.008 86 K CA -0.311 55.801 56.287 -0.291 0.000 0.937 86 K CB 1.255 33.266 32.500 -0.816 0.000 1.002 86 K HN 0.163 nan 8.250 nan 0.000 0.469 87 I N 1.508 122.008 120.570 -0.116 0.000 2.433 87 I HA 0.289 4.474 4.170 0.025 0.000 0.292 87 I C -0.445 175.587 176.117 -0.141 0.000 1.001 87 I CA -0.805 60.306 61.300 -0.313 0.000 1.119 87 I CB 1.939 39.545 38.000 -0.657 0.000 1.289 87 I HN 0.616 nan 8.210 nan 0.000 0.438 88 A N 7.836 130.520 122.820 -0.227 0.000 2.305 88 A HA 0.858 5.193 4.320 0.025 0.000 0.322 88 A C -0.622 176.866 177.584 -0.160 0.000 1.187 88 A CA -0.442 51.476 52.037 -0.200 0.000 0.825 88 A CB 0.676 19.435 19.000 -0.402 0.000 1.164 88 A HN 0.674 nan 8.150 nan 0.000 0.498 89 I N 1.936 122.483 120.570 -0.039 0.000 2.466 89 I HA 0.338 4.523 4.170 0.025 0.000 0.289 89 I C -1.140 175.070 176.117 0.155 0.000 1.026 89 I CA -0.594 60.793 61.300 0.144 0.000 1.078 89 I CB 2.161 40.301 38.000 0.233 0.000 1.249 89 I HN 0.576 nan 8.210 nan 0.000 0.429 90 D N 6.251 126.770 120.400 0.199 0.000 2.342 90 D HA 0.594 5.249 4.640 0.025 0.000 0.243 90 D C -0.916 175.513 176.300 0.215 0.000 1.019 90 D CA -0.361 53.759 54.000 0.200 0.000 0.864 90 D CB 2.359 43.340 40.800 0.302 0.000 1.315 90 D HN 0.301 nan 8.370 nan 0.000 0.468 91 I N 1.594 122.297 120.570 0.223 0.000 2.404 91 I HA 0.613 4.798 4.170 0.025 0.000 0.293 91 I C -0.149 176.089 176.117 0.200 0.000 0.992 91 I CA -0.818 60.619 61.300 0.227 0.000 1.149 91 I CB 1.745 39.940 38.000 0.324 0.000 1.315 91 I HN 0.326 nan 8.210 nan 0.000 0.446 92 A N 4.375 127.281 122.820 0.144 0.000 2.414 92 A HA 0.894 5.228 4.320 0.025 0.000 0.306 92 A C -0.586 177.218 177.584 0.367 0.000 1.054 92 A CA -0.450 51.720 52.037 0.223 0.000 0.724 92 A CB 1.745 20.826 19.000 0.135 0.000 1.267 92 A HN 0.628 nan 8.150 nan 0.000 0.418 93 T N 0.549 115.399 114.554 0.494 0.000 2.906 93 T HA 0.842 5.207 4.350 0.025 0.000 0.295 93 T C -0.408 174.503 174.700 0.351 0.000 1.075 93 T CA -0.427 61.989 62.100 0.527 0.000 1.005 93 T CB 1.907 71.088 68.868 0.522 0.000 1.136 93 T HN 0.967 nan 8.240 nan 0.000 0.498 94 T N 0.741 115.385 114.554 0.150 0.000 2.769 94 T HA 0.628 4.993 4.350 0.025 0.000 0.306 94 T C -2.060 172.421 174.700 -0.364 0.000 1.400 94 T CA -0.720 61.288 62.100 -0.153 0.000 1.007 94 T CB 1.038 69.518 68.868 -0.647 0.000 1.392 94 T HN 0.615 nan 8.240 nan 0.000 0.500 95 Y N -0.469 119.499 120.300 -0.553 0.000 2.598 95 Y HA 0.886 5.450 4.550 0.023 0.000 0.340 95 Y C -0.328 175.336 175.900 -0.394 0.000 1.038 95 Y CA -0.936 56.686 58.100 -0.797 0.000 1.100 95 Y CB 1.648 39.653 38.460 -0.759 0.000 1.281 95 Y HN 0.638 nan 8.280 nan 0.000 0.488 96 T N 1.607 115.832 114.554 -0.547 0.000 2.896 96 T HA 0.469 4.834 4.350 0.025 0.000 0.297 96 T C -1.143 173.505 174.700 -0.086 0.000 1.108 96 T CA -0.801 61.061 62.100 -0.397 0.000 1.004 96 T CB 1.007 69.735 68.868 -0.234 0.000 1.159 96 T HN 0.785 nan 8.240 nan 0.000 0.499 102 K N 3.486 123.703 120.400 -0.305 0.000 2.355 102 K HA 0.391 4.726 4.320 0.025 0.000 0.270 102 K C 0.315 176.873 176.600 -0.070 0.000 1.003 102 K CA 0.228 56.297 56.287 -0.363 0.000 0.957 102 K CB 0.411 32.509 32.500 -0.670 0.000 0.939 102 K HN 0.407 nan 8.250 nan 0.000 0.482 103 I N -3.086 117.517 120.570 0.056 0.000 3.074 103 I HA 0.776 4.961 4.170 0.025 0.000 0.310 103 I C -0.996 175.218 176.117 0.162 0.000 1.153 103 I CA -1.148 60.145 61.300 -0.011 0.000 0.993 103 I CB 2.173 40.033 38.000 -0.233 0.000 1.237 103 I HN 0.479 nan 8.210 nan 0.000 0.443 104 K N 2.362 122.699 120.400 -0.106 0.000 2.532 104 K HA 0.810 5.145 4.320 0.025 0.000 0.265 104 K C -2.103 174.345 176.600 -0.252 0.000 0.948 104 K CA -0.473 55.840 56.287 0.044 0.000 0.842 104 K CB 1.769 34.293 32.500 0.040 0.000 1.392 104 K HN 0.572 nan 8.250 nan 0.000 0.436 105 F N 0.457 120.489 119.950 0.137 0.000 2.579 105 F HA 0.633 5.169 4.527 0.015 0.000 0.324 105 F C 1.128 176.987 175.800 0.098 0.000 1.058 105 F CA -0.654 57.405 58.000 0.099 0.000 0.944 105 F CB 2.848 41.914 39.000 0.111 0.000 1.245 105 F HN 0.580 nan 8.300 nan 0.000 0.477 106 T N 0.083 114.809 114.554 0.286 0.000 2.845 106 T HA 0.542 4.907 4.350 0.025 0.000 0.288 106 T C -0.080 174.723 174.700 0.172 0.000 0.980 106 T CA -0.609 61.593 62.100 0.171 0.000 1.071 106 T CB 0.797 69.744 68.868 0.131 0.000 0.941 106 T HN 0.570 nan 8.240 nan 0.000 0.487 107 L N 2.224 123.492 121.223 0.075 0.000 3.110 107 L HA 0.524 4.879 4.340 0.025 0.000 0.266 107 L C 1.157 178.043 176.870 0.026 0.000 1.257 107 L CA -0.446 54.434 54.840 0.068 0.000 1.038 107 L CB -0.459 41.624 42.059 0.039 0.000 1.395 107 L HN 1.235 nan 8.230 nan 0.000 0.566 108 G N -0.433 108.376 108.800 0.015 0.000 2.612 108 G HA2 -0.021 3.954 3.960 0.025 0.000 0.686 108 G HA3 -0.021 3.954 3.960 0.025 0.000 0.686 108 G C -0.094 174.719 174.900 -0.144 0.000 1.274 108 G CA -0.681 44.409 45.100 -0.017 0.000 0.849 108 G HN 0.294 nan 8.290 nan 0.000 0.595 109 G N -1.036 107.645 108.800 -0.198 0.000 2.483 109 G HA2 0.586 4.561 3.960 0.025 0.000 0.248 109 G HA3 0.586 4.561 3.960 0.025 0.000 0.248 109 G C 0.549 175.215 174.900 -0.391 0.000 1.248 109 G CA 0.642 45.554 45.100 -0.314 0.000 0.838 109 G HN 1.811 nan 8.290 nan 0.000 0.566 110 Y N -1.266 118.860 120.300 -0.290 0.000 2.467 110 Y HA 0.279 4.845 4.550 0.028 0.000 0.250 110 Y C 1.704 177.471 175.900 -0.222 0.000 1.155 110 Y CA 0.209 58.154 58.100 -0.258 0.000 1.249 110 Y CB -0.094 38.364 38.460 -0.004 0.000 1.146 110 Y HN 0.446 nan 8.280 nan 0.000 0.524 111 T N -2.934 111.417 114.554 -0.340 0.000 3.085 111 T HA 0.292 4.657 4.350 0.025 0.000 0.264 111 T C 0.928 175.479 174.700 -0.249 0.000 1.019 111 T CA 0.319 62.282 62.100 -0.227 0.000 0.910 111 T CB -0.336 68.389 68.868 -0.238 0.000 1.059 111 T HN 0.363 nan 8.240 nan 0.000 0.542 112 S N 1.886 117.362 115.700 -0.374 0.000 3.464 112 S HA 0.297 4.781 4.470 0.025 0.000 0.176 112 S C 1.449 175.841 174.600 -0.347 0.000 0.824 112 S CA 0.056 58.069 58.200 -0.311 0.000 1.290 112 S CB -1.052 62.005 63.200 -0.239 0.000 0.644 112 S HN 0.347 nan 8.310 nan 0.000 0.659 113 F N 2.725 122.540 119.950 -0.225 0.000 2.269 113 F HA 0.134 4.672 4.527 0.018 0.000 0.301 113 F C 2.156 177.687 175.800 -0.449 0.000 1.082 113 F CA 0.613 58.468 58.000 -0.243 0.000 1.360 113 F CB -1.123 37.776 39.000 -0.168 0.000 1.041 113 F HN 0.402 nan 8.300 nan 0.000 0.512 114 I N -0.782 119.154 120.570 -1.057 0.000 2.614 114 I HA -0.065 4.119 4.170 0.025 0.000 0.258 114 I C 2.127 177.984 176.117 -0.434 0.000 1.189 114 I CA 1.158 61.930 61.300 -0.880 0.000 1.462 114 I CB -0.419 37.088 38.000 -0.821 0.000 1.092 114 I HN 0.115 nan 8.210 nan 0.000 0.442 115 R N 1.497 121.812 120.500 -0.310 0.000 2.167 115 R HA 0.206 4.561 4.340 0.025 0.000 0.201 115 R C 0.599 176.854 176.300 -0.075 0.000 1.024 115 R CA 0.887 56.898 56.100 -0.148 0.000 1.053 115 R CB -0.160 30.071 30.300 -0.114 0.000 0.987 115 R HN 0.562 nan 8.270 nan 0.000 0.493 116 N N 1.305 119.964 118.700 -0.068 0.000 2.690 116 N HA 0.064 4.818 4.740 0.025 0.000 0.255 116 N C -0.027 175.510 175.510 0.045 0.000 1.195 116 N CA -0.356 52.693 53.050 -0.001 0.000 0.790 116 N CB 0.580 39.065 38.487 -0.004 0.000 1.216 116 N HN 0.076 nan 8.380 nan 0.000 0.528 117 N N 0.332 119.088 118.700 0.095 0.000 2.452 117 N HA -0.309 4.446 4.740 0.025 0.000 0.209 117 N C 1.551 177.207 175.510 0.243 0.000 0.953 117 N CA 3.399 56.574 53.050 0.208 0.000 0.968 117 N CB 0.147 38.756 38.487 0.202 0.000 1.001 117 N HN 0.777 nan 8.380 nan 0.000 0.530 118 T N -5.377 109.276 114.554 0.164 0.000 3.004 118 T HA 0.177 4.542 4.350 0.025 0.000 0.266 118 T C 0.394 175.148 174.700 0.090 0.000 0.986 118 T CA -0.476 61.707 62.100 0.139 0.000 0.902 118 T CB 0.106 69.034 68.868 0.101 0.000 1.118 118 T HN 0.143 nan 8.240 nan 0.000 0.522 119 K N 2.484 122.935 120.400 0.084 0.000 2.378 119 K HA 0.212 4.547 4.320 0.025 0.000 0.288 119 K C -0.255 176.339 176.600 -0.010 0.000 1.057 119 K CA 0.147 56.444 56.287 0.017 0.000 0.971 119 K CB -0.435 32.062 32.500 -0.003 0.000 0.975 119 K HN 0.198 nan 8.250 nan 0.000 0.475 120 N N 2.088 120.625 118.700 -0.272 0.000 2.727 120 N HA -0.250 4.505 4.740 0.025 0.000 0.249 120 N C -1.159 174.142 175.510 -0.348 0.000 1.048 120 N CA 1.110 53.794 53.050 -0.611 0.000 0.714 120 N CB -1.074 37.300 38.487 -0.189 0.000 0.959 120 N HN 0.599 nan 8.380 nan 0.000 0.544 121 I N -1.336 119.070 120.570 -0.272 0.000 2.582 121 I HA 0.287 4.471 4.170 0.025 0.000 0.292 121 I C 1.149 177.301 176.117 0.059 0.000 1.066 121 I CA -0.957 60.292 61.300 -0.085 0.000 1.053 121 I CB 1.468 39.371 38.000 -0.161 0.000 1.241 121 I HN -0.162 nan 8.210 nan 0.000 0.421 122 V N 6.554 126.536 119.914 0.112 0.000 2.332 122 V HA -0.195 3.940 4.120 0.025 0.000 0.248 122 V C 0.062 176.034 176.094 -0.202 0.000 1.055 122 V CA 1.666 63.977 62.300 0.018 0.000 1.038 122 V CB -0.883 30.954 31.823 0.023 0.000 0.651 122 V HN 0.609 nan 8.190 nan 0.000 0.450 123 Y N -1.838 118.598 120.300 0.228 0.000 2.536 123 Y HA 0.523 5.088 4.550 0.025 0.000 0.347 123 Y C -2.461 173.588 175.900 0.248 0.000 1.000 123 Y CA -3.149 55.035 58.100 0.141 0.000 1.051 123 Y CB 1.229 39.643 38.460 -0.077 0.000 1.259 123 Y HN -0.070 nan 8.280 nan 0.000 0.468 124 P HA -0.072 nan 4.420 nan 0.000 0.264 124 P C 0.589 178.148 177.300 0.433 0.000 1.183 124 P CA 0.394 63.677 63.100 0.305 0.000 0.763 124 P CB 0.381 32.204 31.700 0.205 0.000 0.807 125 F N 4.205 124.335 119.950 0.301 0.000 2.154 125 F HA -0.272 4.269 4.527 0.023 0.000 0.301 125 F C 1.553 177.583 175.800 0.383 0.000 1.087 125 F CA 2.305 60.525 58.000 0.368 0.000 1.274 125 F CB -0.500 38.695 39.000 0.325 0.000 1.009 125 F HN 0.336 nan 8.300 nan 0.000 0.485 126 D N -0.656 119.907 120.400 0.272 0.000 2.378 126 D HA -0.188 4.467 4.640 0.025 0.000 0.222 126 D C 1.535 177.840 176.300 0.007 0.000 0.980 126 D CA 0.929 54.987 54.000 0.098 0.000 0.907 126 D CB -1.031 39.847 40.800 0.131 0.000 0.899 126 D HN 0.497 nan 8.370 nan 0.000 0.527 127 Q N -1.121 118.676 119.800 -0.004 0.000 2.425 127 Q HA 0.054 4.409 4.340 0.025 0.000 0.204 127 Q C -0.339 175.466 176.000 -0.325 0.000 0.933 127 Q CA 0.143 55.833 55.803 -0.189 0.000 0.939 127 Q CB 0.151 28.715 28.738 -0.291 0.000 1.044 127 Q HN 0.391 nan 8.270 nan 0.000 0.513 128 Y N 0.345 120.533 120.300 -0.188 0.000 2.320 128 Y HA 0.113 4.679 4.550 0.027 0.000 0.334 128 Y C 0.948 176.679 175.900 -0.283 0.000 1.055 128 Y CA -0.845 57.094 58.100 -0.268 0.000 1.143 128 Y CB 0.742 39.004 38.460 -0.329 0.000 1.193 128 Y HN 0.038 nan 8.280 nan 0.000 0.477 129 I N -0.386 120.114 120.570 -0.116 0.000 4.018 129 I HA 0.655 4.840 4.170 0.025 0.000 0.337 129 I C 0.378 176.445 176.117 -0.083 0.000 1.327 129 I CA -0.325 60.927 61.300 -0.080 0.000 1.100 129 I CB -0.047 37.926 38.000 -0.046 0.000 1.025 129 I HN 0.359 nan 8.210 nan 0.000 0.396 130 A N 0.114 122.778 122.820 -0.261 0.000 2.589 130 A HA 0.729 5.064 4.320 0.025 0.000 0.296 130 A C -1.478 175.729 177.584 -0.629 0.000 1.062 130 A CA -0.478 51.404 52.037 -0.259 0.000 0.686 130 A CB 0.881 19.717 19.000 -0.274 0.000 1.282 130 A HN 0.281 nan 8.150 nan 0.000 0.404 131 H N 1.178 120.274 119.070 0.043 0.000 2.991 131 H HA 0.322 4.892 4.556 0.023 0.000 0.304 131 H C -1.565 173.935 175.328 0.287 0.000 1.040 131 H CA -0.247 55.889 56.048 0.146 0.000 1.410 131 H CB 0.773 30.727 29.762 0.320 0.000 1.529 131 H HN 0.654 nan 8.280 nan 0.000 0.509 132 W N 3.183 124.575 121.300 0.154 0.000 2.551 132 W HA 0.396 5.068 4.660 0.021 0.000 0.330 132 W C -0.084 176.493 176.519 0.096 0.000 1.063 132 W CA -0.883 56.513 57.345 0.084 0.000 1.222 132 W CB 1.094 30.560 29.460 0.009 0.000 1.349 132 W HN 0.321 nan 8.180 nan 0.000 0.536 133 I N 4.315 125.062 120.570 0.295 0.000 2.378 133 I HA 0.340 4.525 4.170 0.025 0.000 0.291 133 I C -0.152 175.980 176.117 0.025 0.000 0.992 133 I CA -1.347 60.047 61.300 0.156 0.000 1.154 133 I CB 1.101 39.165 38.000 0.106 0.000 1.315 133 I HN 0.206 nan 8.210 nan 0.000 0.448 134 I N 5.169 125.704 120.570 -0.058 0.000 2.307 134 I HA 0.394 4.579 4.170 0.025 0.000 0.289 134 I C 0.622 176.429 176.117 -0.518 0.000 1.021 134 I CA -0.232 60.907 61.300 -0.270 0.000 1.224 134 I CB 1.657 39.594 38.000 -0.106 0.000 1.376 134 I HN 0.641 nan 8.210 nan 0.000 0.470 135 G N 5.824 113.888 108.800 -1.228 0.000 2.372 135 G HA2 0.555 4.530 3.960 0.025 0.000 0.323 135 G HA3 0.555 4.530 3.960 0.025 0.000 0.323 135 G C -1.464 172.752 174.900 -1.140 0.000 1.152 135 G CA -0.235 43.945 45.100 -1.533 0.000 0.906 135 G HN 0.385 nan 8.290 nan 0.000 0.460 136 Y N 1.075 121.163 120.300 -0.353 0.000 2.364 136 Y HA 0.507 5.073 4.550 0.028 0.000 0.340 136 Y C 0.319 176.211 175.900 -0.012 0.000 0.975 136 Y CA -0.746 57.186 58.100 -0.279 0.000 1.089 136 Y CB 2.578 40.694 38.460 -0.573 0.000 1.192 136 Y HN 0.548 nan 8.280 nan 0.000 0.454 137 V N 1.965 121.939 119.914 0.100 0.000 2.656 137 V HA 0.816 4.951 4.120 0.025 0.000 0.307 137 V C -1.496 174.626 176.094 0.047 0.000 1.051 137 V CA -1.053 61.282 62.300 0.058 0.000 0.893 137 V CB 1.401 33.253 31.823 0.048 0.000 0.999 137 V HN 0.694 nan 8.190 nan 0.000 0.426 138 Y N 0.574 120.880 120.300 0.011 0.000 2.615 138 Y HA 0.884 5.444 4.550 0.017 0.000 0.341 138 Y C -0.327 175.654 175.900 0.135 0.000 1.089 138 Y CA -1.099 57.042 58.100 0.069 0.000 1.049 138 Y CB 1.332 39.878 38.460 0.144 0.000 1.296 138 Y HN 0.569 nan 8.280 nan 0.000 0.470 139 T N 1.873 116.582 114.554 0.260 0.000 2.767 139 T HA 0.389 4.754 4.350 0.025 0.000 0.288 139 T C -0.167 174.748 174.700 0.358 0.000 0.963 139 T CA -0.700 61.515 62.100 0.191 0.000 1.019 139 T CB 0.648 69.599 68.868 0.137 0.000 0.923 139 T HN 0.691 nan 8.240 nan 0.000 0.468 140 R N 2.539 123.234 120.500 0.324 0.000 2.491 140 R HA 0.322 4.677 4.340 0.025 0.000 0.283 140 R C 0.235 176.646 176.300 0.186 0.000 1.072 140 R CA -0.641 55.651 56.100 0.320 0.000 1.048 140 R CB -0.138 30.289 30.300 0.212 0.000 0.983 140 R HN 0.685 nan 8.270 nan 0.000 0.450 141 V N 2.195 122.192 119.914 0.138 0.000 2.387 141 V HA 0.745 4.880 4.120 0.025 0.000 0.260 141 V C 0.400 176.521 176.094 0.046 0.000 1.054 141 V CA 0.101 62.442 62.300 0.067 0.000 0.967 141 V CB 0.066 31.898 31.823 0.016 0.000 1.036 141 V HN 1.052 nan 8.190 nan 0.000 0.481 148 L N 2.438 123.689 121.223 0.047 0.000 2.928 148 L HA 0.543 4.898 4.340 0.025 0.000 0.246 148 L C 0.826 177.683 176.870 -0.021 0.000 1.239 148 L CA 0.400 55.254 54.840 0.024 0.000 1.035 148 L CB -0.280 41.787 42.059 0.013 0.000 1.360 148 L HN 0.755 nan 8.230 nan 0.000 0.529 149 K N -0.841 119.514 120.400 -0.075 0.000 2.346 149 K HA 0.927 5.262 4.320 0.025 0.000 0.238 149 K C 0.150 176.531 176.600 -0.365 0.000 1.039 149 K CA -0.133 56.008 56.287 -0.243 0.000 0.861 149 K CB 0.771 33.043 32.500 -0.381 0.000 1.278 149 K HN 0.166 nan 8.250 nan 0.000 0.460 150 T N -1.707 112.563 114.554 -0.474 0.000 2.945 150 T HA 0.797 5.162 4.350 0.025 0.000 0.286 150 T C -0.519 173.791 174.700 -0.649 0.000 1.025 150 T CA -0.470 61.348 62.100 -0.471 0.000 1.039 150 T CB 0.501 69.082 68.868 -0.479 0.000 1.068 150 T HN 0.490 nan 8.240 nan 0.000 0.497 151 Y N 0.234 120.423 120.300 -0.185 0.000 2.665 151 Y HA 0.598 5.162 4.550 0.023 0.000 0.336 151 Y C 0.165 175.998 175.900 -0.111 0.000 1.085 151 Y CA -1.266 56.764 58.100 -0.116 0.000 1.096 151 Y CB 1.607 40.018 38.460 -0.081 0.000 1.301 151 Y HN 0.988 nan 8.280 nan 0.000 0.493 152 N N -1.175 117.596 118.700 0.117 0.000 2.402 152 N HA 0.370 5.125 4.740 0.025 0.000 0.294 152 N C -0.102 175.442 175.510 0.057 0.000 1.203 152 N CA -0.758 52.321 53.050 0.049 0.000 0.838 152 N CB 0.875 39.373 38.487 0.019 0.000 1.306 152 N HN 0.638 nan 8.380 nan 0.000 0.510 153 I N -0.774 119.816 120.570 0.034 0.000 2.502 153 I HA -0.304 3.881 4.170 0.025 0.000 0.258 153 I C 2.235 178.367 176.117 0.025 0.000 1.172 153 I CA 1.851 63.167 61.300 0.027 0.000 1.430 153 I CB -1.100 36.914 38.000 0.023 0.000 1.086 153 I HN 0.822 nan 8.210 nan 0.000 0.440 154 N N 0.554 119.271 118.700 0.028 0.000 2.467 154 N HA -0.064 4.690 4.740 0.025 0.000 0.184 154 N C 1.468 176.994 175.510 0.027 0.000 1.106 154 N CA 0.634 53.698 53.050 0.024 0.000 0.892 154 N CB -0.374 38.127 38.487 0.022 0.000 0.969 154 N HN 0.534 nan 8.380 nan 0.000 0.454 155 E N -0.307 119.917 120.200 0.040 0.000 2.501 155 E HA 0.295 4.659 4.350 0.025 0.000 0.200 155 E C 1.069 177.640 176.600 -0.048 0.000 1.016 155 E CA -0.334 56.091 56.400 0.042 0.000 0.921 155 E CB 0.236 30.036 29.700 0.168 0.000 1.034 155 E HN 0.480 nan 8.360 nan 0.000 0.468 156 L N 1.894 123.090 121.223 -0.046 0.000 2.081 156 L HA -0.237 4.118 4.340 0.025 0.000 0.212 156 L C 2.366 179.172 176.870 -0.106 0.000 1.080 156 L CA 1.200 55.991 54.840 -0.082 0.000 0.754 156 L CB -0.468 41.575 42.059 -0.026 0.000 0.893 156 L HN 0.342 nan 8.230 nan 0.000 0.433 157 N N 0.142 118.801 118.700 -0.068 0.000 2.521 157 N HA -0.149 4.605 4.740 0.025 0.000 0.188 157 N C 1.261 176.717 175.510 -0.090 0.000 1.146 157 N CA 0.778 53.789 53.050 -0.065 0.000 0.893 157 N CB 0.218 38.687 38.487 -0.030 0.000 0.975 157 N HN 0.485 nan 8.380 nan 0.000 0.451 158 E N -0.089 120.039 120.200 -0.121 0.000 2.415 158 E HA 0.208 4.573 4.350 0.025 0.000 0.197 158 E C 0.111 176.560 176.600 -0.252 0.000 1.007 158 E CA -0.158 56.171 56.400 -0.119 0.000 0.890 158 E CB 0.578 30.262 29.700 -0.026 0.000 0.891 158 E HN 0.392 nan 8.360 nan 0.000 0.496 159 I N 4.523 124.823 120.570 -0.450 0.000 2.517 159 I HA 0.041 4.226 4.170 0.025 0.000 0.285 159 I C -1.957 173.976 176.117 -0.308 0.000 1.106 159 I CA -1.753 59.174 61.300 -0.622 0.000 1.402 159 I CB 0.131 37.717 38.000 -0.690 0.000 1.399 159 I HN -0.159 nan 8.210 nan 0.000 0.535 160 P HA 0.090 nan 4.420 nan 0.000 0.267 160 P C -1.073 176.120 177.300 -0.180 0.000 1.205 160 P CA -0.182 62.831 63.100 -0.145 0.000 0.765 160 P CB 0.497 32.155 31.700 -0.069 0.000 0.828 161 K N 5.009 125.261 120.400 -0.247 0.000 2.201 161 K HA 0.263 4.598 4.320 0.025 0.000 0.278 161 K C -1.546 174.847 176.600 -0.346 0.000 1.027 161 K CA -1.722 54.331 56.287 -0.391 0.000 0.909 161 K CB 1.102 33.197 32.500 -0.675 0.000 1.062 161 K HN 0.353 nan 8.250 nan 0.000 0.465 162 P HA -0.048 nan 4.420 nan 0.000 0.256 162 P C -1.267 176.055 177.300 0.036 0.000 1.335 162 P CA 0.383 63.438 63.100 -0.075 0.000 0.808 162 P CB -0.139 31.550 31.700 -0.017 0.000 1.305 163 Y N -3.533 116.780 120.300 0.022 0.000 2.625 163 Y HA 0.602 5.166 4.550 0.024 0.000 0.338 163 Y C 0.627 176.592 175.900 0.108 0.000 1.123 163 Y CA -1.300 56.873 58.100 0.122 0.000 1.046 163 Y CB 0.810 39.313 38.460 0.072 0.000 1.299 163 Y HN -0.447 nan 8.280 nan 0.000 0.464 164 K N 0.765 121.370 120.400 0.341 0.000 2.324 164 K HA 0.460 4.795 4.320 0.025 0.000 0.222 164 K C 0.033 176.783 176.600 0.250 0.000 1.107 164 K CA 0.262 56.663 56.287 0.191 0.000 0.873 164 K CB 0.555 33.133 32.500 0.130 0.000 1.270 164 K HN 0.980 nan 8.250 nan 0.000 0.456 165 G N 1.798 110.742 108.800 0.239 0.000 3.164 165 G HA2 0.399 4.374 3.960 0.025 0.000 0.312 165 G HA3 0.399 4.374 3.960 0.025 0.000 0.312 165 G C -1.005 173.965 174.900 0.116 0.000 1.530 165 G CA -0.409 44.781 45.100 0.149 0.000 1.079 165 G HN 0.017 nan 8.290 nan 0.000 0.527 166 V N 1.995 121.983 119.914 0.123 0.000 2.686 166 V HA 0.371 4.506 4.120 0.025 0.000 0.295 166 V C 0.285 176.348 176.094 -0.052 0.000 1.055 166 V CA -0.050 62.258 62.300 0.013 0.000 1.050 166 V CB 1.177 32.926 31.823 -0.123 0.000 0.984 166 V HN 0.566 nan 8.190 nan 0.000 0.482 167 K N 2.805 123.136 120.400 -0.115 0.000 2.426 167 K HA 0.792 5.127 4.320 0.025 0.000 0.251 167 K C -1.461 175.102 176.600 -0.063 0.000 0.941 167 K CA -0.704 55.479 56.287 -0.172 0.000 0.808 167 K CB 2.750 34.864 32.500 -0.644 0.000 1.265 167 K HN 0.429 nan 8.250 nan 0.000 0.432 168 V N 3.856 123.801 119.914 0.051 0.000 2.876 168 V HA 0.770 4.905 4.120 0.025 0.000 0.312 168 V C -1.864 174.326 176.094 0.161 0.000 1.085 168 V CA -0.594 61.585 62.300 -0.201 0.000 0.945 168 V CB 1.427 32.952 31.823 -0.497 0.000 1.017 168 V HN 0.719 nan 8.190 nan 0.000 0.428 169 F N 4.261 124.171 119.950 -0.066 0.000 2.643 169 F HA 0.823 5.367 4.527 0.029 0.000 0.314 169 F C -1.631 174.016 175.800 -0.255 0.000 1.096 169 F CA -1.477 56.473 58.000 -0.084 0.000 0.953 169 F CB 1.791 40.714 39.000 -0.128 0.000 1.345 169 F HN 0.571 nan 8.300 nan 0.000 0.468 170 L N 2.385 123.652 121.223 0.073 0.000 2.381 170 L HA 0.730 5.085 4.340 0.025 0.000 0.274 170 L C -1.344 175.511 176.870 -0.026 0.000 0.988 170 L CA -0.385 54.417 54.840 -0.062 0.000 0.824 170 L CB 1.721 43.598 42.059 -0.304 0.000 1.263 170 L HN 0.917 nan 8.230 nan 0.000 0.410 171 Q N 2.512 122.331 119.800 0.033 0.000 2.462 171 Q HA 0.364 4.719 4.340 0.025 0.000 0.285 171 Q C -1.735 174.239 176.000 -0.044 0.000 1.035 171 Q CA -0.578 55.169 55.803 -0.094 0.000 0.799 171 Q CB 2.262 30.915 28.738 -0.141 0.000 1.452 171 Q HN 0.602 nan 8.270 nan 0.000 0.404 172 D N 1.917 122.251 120.400 -0.110 0.000 2.389 172 D HA 0.018 4.673 4.640 0.025 0.000 0.247 172 D C 0.451 176.705 176.300 -0.077 0.000 1.128 172 D CA 0.083 54.101 54.000 0.030 0.000 0.884 172 D CB 1.196 41.958 40.800 -0.064 0.000 1.194 172 D HN 0.562 nan 8.370 nan 0.000 0.441 173 K N 3.186 123.638 120.400 0.087 0.000 2.044 173 K HA -0.164 4.171 4.320 0.025 0.000 0.210 173 K C 2.173 178.563 176.600 -0.349 0.000 1.049 173 K CA 1.399 57.675 56.287 -0.020 0.000 0.927 173 K CB -0.106 32.477 32.500 0.138 0.000 0.713 173 K HN 0.700 nan 8.250 nan 0.000 0.443 174 W N 0.338 121.314 121.300 -0.541 0.000 2.402 174 W HA -0.110 4.565 4.660 0.024 0.000 0.286 174 W C 1.273 177.594 176.519 -0.329 0.000 1.221 174 W CA 0.462 57.246 57.345 -0.934 0.000 1.257 174 W CB -0.817 28.316 29.460 -0.545 0.000 1.120 174 W HN -0.126 nan 8.180 nan 0.000 0.551 175 V N 3.388 122.669 119.914 -1.056 0.000 2.343 175 V HA -0.302 3.833 4.120 0.025 0.000 0.247 175 V C 2.455 178.286 176.094 -0.439 0.000 1.051 175 V CA 2.556 64.248 62.300 -1.013 0.000 1.036 175 V CB -0.738 30.474 31.823 -1.018 0.000 0.654 175 V HN 0.356 nan 8.190 nan 0.000 0.451 176 I N -1.342 119.044 120.570 -0.308 0.000 3.883 176 I HA 0.475 4.659 4.170 0.025 0.000 0.326 176 I C 1.014 177.133 176.117 0.005 0.000 1.283 176 I CA -0.122 61.075 61.300 -0.171 0.000 1.161 176 I CB -0.290 37.701 38.000 -0.015 0.000 1.012 176 I HN 0.069 nan 8.210 nan 0.000 0.421 177 A N 1.644 124.490 122.820 0.043 0.000 2.462 177 A HA 0.634 4.969 4.320 0.025 0.000 0.243 177 A C 0.679 178.527 177.584 0.440 0.000 1.076 177 A CA 0.332 52.524 52.037 0.258 0.000 0.773 177 A CB -0.028 19.129 19.000 0.261 0.000 1.010 177 A HN 0.495 nan 8.150 nan 0.000 0.493 178 G N -0.146 108.917 108.800 0.438 0.000 2.857 178 G HA2 0.492 4.466 3.960 0.025 0.000 0.217 178 G HA3 0.492 4.466 3.960 0.025 0.000 0.217 178 G C -0.125 175.009 174.900 0.389 0.000 1.357 178 G CA 0.339 45.607 45.100 0.280 0.000 1.033 178 G HN 0.712 nan 8.290 nan 0.000 0.571 179 D N -1.581 118.892 120.400 0.122 0.000 2.503 179 D HA 0.145 4.800 4.640 0.025 0.000 0.218 179 D C 0.270 176.693 176.300 0.204 0.000 1.183 179 D CA -0.058 53.871 54.000 -0.119 0.000 0.827 179 D CB 0.106 40.656 40.800 -0.416 0.000 1.034 179 D HN 0.187 nan 8.370 nan 0.000 0.510 180 L N 1.054 122.491 121.223 0.357 0.000 2.362 180 L HA 0.683 5.038 4.340 0.025 0.000 0.275 180 L C 0.253 177.395 176.870 0.453 0.000 0.998 180 L CA -1.551 53.515 54.840 0.377 0.000 0.820 180 L CB 1.994 44.204 42.059 0.253 0.000 1.270 180 L HN -0.074 nan 8.230 nan 0.000 0.415 181 A N 1.926 125.035 122.820 0.481 0.000 2.603 181 A HA 0.185 4.520 4.320 0.025 0.000 0.235 181 A C 1.274 179.008 177.584 0.251 0.000 1.035 181 A CA 0.757 53.037 52.037 0.404 0.000 0.755 181 A CB 0.108 19.416 19.000 0.514 0.000 0.954 181 A HN 1.019 nan 8.150 nan 0.000 0.511 182 G N 0.813 109.706 108.800 0.155 0.000 2.777 182 G HA2 0.358 4.333 3.960 0.025 0.000 0.211 182 G HA3 0.358 4.333 3.960 0.025 0.000 0.211 182 G C 0.542 175.509 174.900 0.112 0.000 1.149 182 G CA 1.013 46.180 45.100 0.112 0.000 0.785 182 G HN 1.682 nan 8.290 nan 0.000 0.536 183 S N -2.579 113.205 115.700 0.140 0.000 2.588 183 S HA 0.662 5.147 4.470 0.025 0.000 0.269 183 S C 0.549 175.239 174.600 0.151 0.000 1.157 183 S CA 0.047 58.315 58.200 0.114 0.000 0.824 183 S CB 1.401 64.643 63.200 0.070 0.000 1.126 183 S HN 0.289 nan 8.310 nan 0.000 0.464 184 G N 1.624 110.491 108.800 0.112 0.000 2.695 184 G HA2 0.066 4.040 3.960 0.025 0.000 0.219 184 G HA3 0.066 4.040 3.960 0.025 0.000 0.219 184 G C 1.032 175.974 174.900 0.071 0.000 1.295 184 G CA 0.526 45.695 45.100 0.116 0.000 0.882 184 G HN 0.829 nan 8.290 nan 0.000 0.570 185 N N 1.228 119.952 118.700 0.040 0.000 2.443 185 N HA -0.087 4.668 4.740 0.025 0.000 0.184 185 N C 1.528 177.028 175.510 -0.017 0.000 1.037 185 N CA 1.976 55.033 53.050 0.012 0.000 0.896 185 N CB -0.881 37.613 38.487 0.011 0.000 0.959 185 N HN 0.387 nan 8.380 nan 0.000 0.442 186 T N -3.972 110.572 114.554 -0.018 0.000 3.176 186 T HA 0.100 4.464 4.350 0.025 0.000 0.263 186 T C 0.279 174.904 174.700 -0.125 0.000 1.021 186 T CA 0.044 62.111 62.100 -0.055 0.000 0.905 186 T CB -1.273 67.582 68.868 -0.022 0.000 1.057 186 T HN 0.351 nan 8.240 nan 0.000 0.558 187 T N 0.754 115.223 114.554 -0.141 0.000 3.290 187 T HA -0.251 4.113 4.350 0.025 0.000 0.422 187 T C -0.180 174.261 174.700 -0.432 0.000 0.771 187 T CA 0.396 62.268 62.100 -0.380 0.000 2.100 187 T CB -2.419 65.964 68.868 -0.808 0.000 1.676 187 T HN 0.695 nan 8.240 nan 0.000 0.613 188 N N 0.573 119.249 118.700 -0.040 0.000 2.487 188 N HA 0.458 5.213 4.740 0.025 0.000 0.292 188 N C 0.602 176.120 175.510 0.013 0.000 1.108 188 N CA -0.903 52.129 53.050 -0.030 0.000 0.956 188 N CB 0.944 39.427 38.487 -0.006 0.000 1.176 188 N HN 0.463 nan 8.380 nan 0.000 0.484 189 I N 1.033 121.437 120.570 -0.276 0.000 2.648 189 I HA 0.033 4.218 4.170 0.025 0.000 0.284 189 I C 1.248 177.098 176.117 -0.446 0.000 1.153 189 I CA 0.089 60.818 61.300 -0.951 0.000 1.426 189 I CB 0.480 37.925 38.000 -0.925 0.000 1.381 189 I HN 0.442 nan 8.210 nan 0.000 0.571 190 G N 4.050 112.637 108.800 -0.356 0.000 2.389 190 G HA2 0.488 4.463 3.960 0.025 0.000 0.328 190 G HA3 0.488 4.463 3.960 0.025 0.000 0.328 190 G C -0.180 174.805 174.900 0.141 0.000 1.133 190 G CA -0.459 44.664 45.100 0.038 0.000 0.891 190 G HN 0.695 nan 8.290 nan 0.000 0.485 191 S N 1.239 117.082 115.700 0.238 0.000 2.652 191 S HA 0.568 5.053 4.470 0.025 0.000 0.267 191 S C 0.857 175.628 174.600 0.285 0.000 1.201 191 S CA -0.691 57.703 58.200 0.323 0.000 0.996 191 S CB 0.488 64.040 63.200 0.586 0.000 1.054 191 S HN 0.903 nan 8.310 nan 0.000 0.561 192 I N -1.021 119.666 120.570 0.195 0.000 3.060 192 I HA 0.275 4.460 4.170 0.025 0.000 0.285 192 I C 0.460 176.707 176.117 0.216 0.000 1.190 192 I CA -0.495 60.843 61.300 0.063 0.000 1.363 192 I CB 0.213 38.093 38.000 -0.200 0.000 1.396 192 I HN 0.797 nan 8.210 nan 0.000 0.607 193 H N 3.483 122.575 119.070 0.036 0.000 2.638 193 H HA 0.714 5.285 4.556 0.026 0.000 0.303 193 H C -0.930 174.387 175.328 -0.018 0.000 1.034 193 H CA -0.520 55.564 56.048 0.061 0.000 1.225 193 H CB 0.843 30.619 29.762 0.024 0.000 1.394 193 H HN 0.921 nan 8.280 nan 0.000 0.477 194 A N 4.749 127.556 122.820 -0.021 0.000 2.515 194 A HA 0.302 4.637 4.320 0.025 0.000 0.299 194 A C -1.358 176.220 177.584 -0.010 0.000 1.179 194 A CA -0.826 51.109 52.037 -0.169 0.000 0.656 194 A CB 1.230 20.062 19.000 -0.281 0.000 1.306 194 A HN 0.769 nan 8.150 nan 0.000 0.459 195 H N -0.172 118.933 119.070 0.058 0.000 2.562 195 H HA 0.190 4.761 4.556 0.025 0.000 0.352 195 H C 0.775 176.298 175.328 0.325 0.000 1.125 195 H CA 0.835 56.973 56.048 0.150 0.000 1.379 195 H CB 0.825 30.625 29.762 0.062 0.000 1.464 195 H HN 0.782 nan 8.280 nan 0.000 0.563 196 Y N 3.437 123.954 120.300 0.362 0.000 2.139 196 Y HA -0.378 4.185 4.550 0.022 0.000 0.282 196 Y C 2.386 178.445 175.900 0.265 0.000 1.179 196 Y CA 3.114 61.426 58.100 0.353 0.000 1.161 196 Y CB -0.286 38.303 38.460 0.215 0.000 0.970 196 Y HN 0.731 nan 8.280 nan 0.000 0.511 197 K N 0.150 120.653 120.400 0.173 0.000 2.113 197 K HA -0.237 4.098 4.320 0.025 0.000 0.208 197 K C 1.694 178.210 176.600 -0.140 0.000 1.047 197 K CA 2.116 58.385 56.287 -0.029 0.000 0.928 197 K CB -1.342 31.177 32.500 0.031 0.000 0.716 197 K HN 0.586 nan 8.250 nan 0.000 0.446 198 D N -0.618 119.722 120.400 -0.100 0.000 2.144 198 D HA -0.038 4.617 4.640 0.025 0.000 0.199 198 D C 1.642 177.670 176.300 -0.454 0.000 0.984 198 D CA 1.097 54.938 54.000 -0.266 0.000 0.834 198 D CB -0.273 40.346 40.800 -0.301 0.000 0.955 198 D HN 0.546 nan 8.370 nan 0.000 0.465 199 F N 0.061 119.730 119.950 -0.469 0.000 2.163 199 F HA -0.087 4.457 4.527 0.029 0.000 0.297 199 F C 2.449 177.745 175.800 -0.841 0.000 1.094 199 F CA 0.375 57.904 58.000 -0.785 0.000 1.290 199 F CB -0.774 37.417 39.000 -1.347 0.000 1.017 199 F HN -0.152 nan 8.300 nan 0.000 0.483 200 V N 0.126 119.692 119.914 -0.579 0.000 2.287 200 V HA -0.274 3.860 4.120 0.025 0.000 0.248 200 V C 1.876 177.803 176.094 -0.279 0.000 1.053 200 V CA 2.058 64.111 62.300 -0.413 0.000 1.027 200 V CB -0.639 30.980 31.823 -0.340 0.000 0.646 200 V HN 0.349 nan 8.190 nan 0.000 0.447 201 E N -0.108 119.937 120.200 -0.259 0.000 2.502 201 E HA 0.195 4.560 4.350 0.025 0.000 0.194 201 E C 1.469 177.933 176.600 -0.227 0.000 1.062 201 E CA 0.511 56.791 56.400 -0.199 0.000 0.867 201 E CB 0.078 29.684 29.700 -0.157 0.000 0.888 201 E HN 0.671 nan 8.360 nan 0.000 0.510 202 G N 2.124 110.742 108.800 -0.303 0.000 2.272 202 G HA2 -0.289 3.686 3.960 0.025 0.000 0.280 202 G HA3 -0.289 3.686 3.960 0.025 0.000 0.280 202 G C -0.008 174.715 174.900 -0.296 0.000 1.067 202 G CA 0.279 45.181 45.100 -0.330 0.000 0.902 202 G HN 0.043 nan 8.290 nan 0.000 0.500 203 K N 0.246 120.466 120.400 -0.299 0.000 2.180 203 K HA 0.565 4.899 4.320 0.025 0.000 0.250 203 K C 1.234 177.671 176.600 -0.271 0.000 1.135 203 K CA 0.212 56.355 56.287 -0.240 0.000 1.037 203 K CB 0.710 33.089 32.500 -0.202 0.000 1.624 203 K HN 0.972 nan 8.250 nan 0.000 0.382 204 G N 0.268 108.922 108.800 -0.244 0.000 2.641 204 G HA2 0.504 4.479 3.960 0.025 0.000 0.239 204 G HA3 0.504 4.479 3.960 0.025 0.000 0.239 204 G C 0.832 175.633 174.900 -0.164 0.000 1.402 204 G CA -0.447 44.521 45.100 -0.220 0.000 1.046 204 G HN 0.597 nan 8.290 nan 0.000 0.565 205 I N -4.026 116.435 120.570 -0.181 0.000 4.456 205 I HA 0.483 4.668 4.170 0.025 0.000 0.329 205 I C -0.289 175.662 176.117 -0.276 0.000 1.313 205 I CA -0.379 60.765 61.300 -0.259 0.000 1.205 205 I CB 0.378 38.136 38.000 -0.402 0.000 1.179 205 I HN 0.026 nan 8.210 nan 0.000 0.419 206 F N 3.138 123.163 119.950 0.125 0.000 2.429 206 F HA 0.245 4.786 4.527 0.023 0.000 0.348 206 F C 1.347 177.334 175.800 0.312 0.000 1.109 206 F CA -0.046 58.095 58.000 0.235 0.000 1.232 206 F CB 0.441 39.682 39.000 0.400 0.000 1.157 206 F HN -0.050 nan 8.300 nan 0.000 0.564 207 D N 0.128 120.775 120.400 0.412 0.000 2.277 207 D HA -0.009 4.646 4.640 0.025 0.000 0.208 207 D C 0.490 176.953 176.300 0.272 0.000 0.962 207 D CA 0.892 55.069 54.000 0.295 0.000 0.865 207 D CB 0.248 41.166 40.800 0.196 0.000 0.939 207 D HN 0.449 nan 8.370 nan 0.000 0.510 208 S N -1.750 114.057 115.700 0.179 0.000 2.636 208 S HA 0.203 4.688 4.470 0.025 0.000 0.268 208 S C 0.493 174.660 174.600 -0.723 0.000 1.159 208 S CA -0.843 57.124 58.200 -0.387 0.000 0.815 208 S CB 2.142 65.230 63.200 -0.187 0.000 1.130 208 S HN -0.099 nan 8.310 nan 0.000 0.471 209 E N 0.428 119.862 120.200 -1.277 0.000 2.107 209 E HA -0.128 4.237 4.350 0.025 0.000 0.191 209 E C 1.277 177.764 176.600 -0.187 0.000 0.982 209 E CA 1.470 57.338 56.400 -0.887 0.000 0.809 209 E CB -0.278 28.794 29.700 -1.047 0.000 0.756 209 E HN 0.721 nan 8.360 nan 0.000 0.459 210 D N 0.528 120.822 120.400 -0.178 0.000 2.104 210 D HA -0.236 4.419 4.640 0.025 0.000 0.194 210 D C 1.924 178.228 176.300 0.006 0.000 0.994 210 D CA 1.555 55.535 54.000 -0.033 0.000 0.830 210 D CB -0.023 40.771 40.800 -0.010 0.000 0.959 210 D HN 0.252 nan 8.370 nan 0.000 0.452 211 E N -1.302 118.923 120.200 0.042 0.000 2.077 211 E HA -0.198 4.167 4.350 0.025 0.000 0.193 211 E C 1.966 178.476 176.600 -0.149 0.000 0.989 211 E CA 0.913 57.393 56.400 0.134 0.000 0.800 211 E CB -0.324 29.582 29.700 0.342 0.000 0.746 211 E HN 0.449 nan 8.360 nan 0.000 0.452 212 F N 1.239 120.869 119.950 -0.534 0.000 2.095 212 F HA -0.193 4.347 4.527 0.021 0.000 0.298 212 F C 1.814 177.376 175.800 -0.398 0.000 1.104 212 F CA 1.420 58.725 58.000 -1.158 0.000 1.232 212 F CB -0.437 38.171 39.000 -0.654 0.000 0.987 212 F HN -0.014 nan 8.300 nan 0.000 0.475 213 L N 0.188 121.028 121.223 -0.640 0.000 2.017 213 L HA -0.205 4.149 4.340 0.025 0.000 0.208 213 L C 2.282 178.948 176.870 -0.341 0.000 1.073 213 L CA 1.904 56.375 54.840 -0.615 0.000 0.745 213 L CB -0.867 41.087 42.059 -0.175 0.000 0.894 213 L HN 0.188 nan 8.230 nan 0.000 0.432 214 D N -1.020 119.281 120.400 -0.164 0.000 2.144 214 D HA -0.266 4.389 4.640 0.025 0.000 0.199 214 D C 2.016 178.248 176.300 -0.115 0.000 0.984 214 D CA 1.107 55.101 54.000 -0.011 0.000 0.834 214 D CB -0.034 40.884 40.800 0.197 0.000 0.955 214 D HN 0.278 nan 8.370 nan 0.000 0.465 215 Y N -0.672 119.287 120.300 -0.567 0.000 2.114 215 Y HA -0.174 4.389 4.550 0.023 0.000 0.284 215 Y C 1.744 177.286 175.900 -0.598 0.000 1.143 215 Y CA 1.830 59.421 58.100 -0.849 0.000 1.135 215 Y CB -0.568 37.313 38.460 -0.965 0.000 0.980 215 Y HN 0.075 nan 8.280 nan 0.000 0.499 216 W N 0.271 121.419 121.300 -0.254 0.000 2.467 216 W HA -0.005 4.675 4.660 0.033 0.000 0.275 216 W C 2.426 178.787 176.519 -0.264 0.000 1.239 216 W CA 0.934 58.091 57.345 -0.313 0.000 1.266 216 W CB -0.176 29.031 29.460 -0.422 0.000 1.112 216 W HN -0.123 nan 8.180 nan 0.000 0.576 217 R N 0.055 120.498 120.500 -0.095 0.000 2.189 217 R HA -0.071 4.284 4.340 0.025 0.000 0.223 217 R C 1.064 177.339 176.300 -0.042 0.000 1.092 217 R CA 0.968 57.029 56.100 -0.064 0.000 0.989 217 R CB -0.249 30.013 30.300 -0.064 0.000 0.876 217 R HN 0.191 nan 8.270 nan 0.000 0.457 218 N N -0.791 117.850 118.700 -0.099 0.000 2.177 218 N HA -0.040 4.714 4.740 0.025 0.000 0.218 218 N C -0.913 174.331 175.510 -0.443 0.000 1.182 218 N CA -0.074 52.871 53.050 -0.175 0.000 0.882 218 N CB 0.639 39.050 38.487 -0.127 0.000 1.052 218 N HN 0.099 nan 8.380 nan 0.000 0.519 219 Y N 3.034 122.955 120.300 -0.633 0.000 2.496 219 Y HA 0.015 4.580 4.550 0.025 0.000 0.334 219 Y C 0.569 176.123 175.900 -0.576 0.000 1.080 219 Y CA -0.102 57.454 58.100 -0.907 0.000 1.355 219 Y CB 0.338 38.192 38.460 -1.010 0.000 1.193 219 Y HN -0.088 nan 8.280 nan 0.000 0.523 220 E N 5.497 125.202 120.200 -0.824 0.000 2.390 220 E HA 0.042 4.406 4.350 0.025 0.000 0.261 220 E C 0.841 177.239 176.600 -0.337 0.000 1.076 220 E CA -0.051 56.062 56.400 -0.477 0.000 0.905 220 E CB 0.743 30.144 29.700 -0.498 0.000 0.984 220 E HN 0.810 nan 8.360 nan 0.000 0.427 221 R N 0.228 120.703 120.500 -0.042 0.000 2.148 221 R HA -0.049 4.306 4.340 0.025 0.000 0.227 221 R C 1.078 177.412 176.300 0.056 0.000 1.103 221 R CA 1.256 57.435 56.100 0.132 0.000 0.983 221 R CB -0.086 30.279 30.300 0.107 0.000 0.874 221 R HN 0.606 nan 8.270 nan 0.000 0.451 222 T N -4.626 109.889 114.554 -0.065 0.000 2.916 222 T HA 0.304 4.669 4.350 0.025 0.000 0.292 222 T C 0.807 175.431 174.700 -0.127 0.000 1.064 222 T CA -0.898 61.169 62.100 -0.054 0.000 1.011 222 T CB 2.030 70.876 68.868 -0.037 0.000 1.152 222 T HN -0.222 nan 8.240 nan 0.000 0.510 223 S N -0.050 115.603 115.700 -0.080 0.000 2.359 223 S HA -0.187 4.298 4.470 0.025 0.000 0.224 223 S C 2.007 176.545 174.600 -0.104 0.000 1.035 223 S CA 1.820 59.965 58.200 -0.092 0.000 1.018 223 S CB -0.600 62.577 63.200 -0.037 0.000 0.876 223 S HN 0.855 nan 8.310 nan 0.000 0.448 224 Q N 0.582 120.336 119.800 -0.076 0.000 2.077 224 Q HA -0.186 4.169 4.340 0.025 0.000 0.206 224 Q C 2.376 178.315 176.000 -0.101 0.000 0.989 224 Q CA 2.097 57.857 55.803 -0.071 0.000 0.853 224 Q CB -0.506 28.202 28.738 -0.049 0.000 0.907 224 Q HN 0.534 nan 8.270 nan 0.000 0.418 225 L N 0.146 121.292 121.223 -0.128 0.000 2.093 225 L HA -0.069 4.286 4.340 0.025 0.000 0.208 225 L C 2.428 179.150 176.870 -0.247 0.000 1.085 225 L CA 2.150 56.892 54.840 -0.163 0.000 0.755 225 L CB -1.407 40.553 42.059 -0.163 0.000 0.904 225 L HN 0.274 nan 8.230 nan 0.000 0.435 226 R N -0.337 119.975 120.500 -0.314 0.000 2.115 226 R HA -0.126 4.228 4.340 0.025 0.000 0.230 226 R C 2.213 178.350 176.300 -0.272 0.000 1.111 226 R CA 1.295 57.134 56.100 -0.435 0.000 0.976 226 R CB -0.357 29.629 30.300 -0.522 0.000 0.870 226 R HN 0.664 nan 8.270 nan 0.000 0.445 227 N N 0.799 119.399 118.700 -0.167 0.000 2.348 227 N HA -0.136 4.619 4.740 0.025 0.000 0.185 227 N C 0.727 176.197 175.510 -0.066 0.000 1.019 227 N CA 1.153 54.149 53.050 -0.090 0.000 0.880 227 N CB -0.113 38.338 38.487 -0.060 0.000 0.965 227 N HN 0.139 nan 8.380 nan 0.000 0.437 228 D N -0.711 119.635 120.400 -0.090 0.000 2.340 228 D HA 0.088 4.742 4.640 0.025 0.000 0.217 228 D C 1.114 177.387 176.300 -0.046 0.000 1.081 228 D CA 0.311 54.281 54.000 -0.050 0.000 0.842 228 D CB 0.725 41.493 40.800 -0.053 0.000 0.934 228 D HN 0.271 nan 8.370 nan 0.000 0.511 229 K N -0.940 119.389 120.400 -0.117 0.000 2.797 229 K HA 0.069 4.404 4.320 0.025 0.000 0.234 229 K C -1.061 175.515 176.600 -0.040 0.000 1.805 229 K CA -0.106 56.087 56.287 -0.158 0.000 1.052 229 K CB 1.153 33.350 32.500 -0.504 0.000 2.129 229 K HN -0.006 nan 8.250 nan 0.000 0.412 230 Y N -1.663 118.468 120.300 -0.282 0.000 2.573 230 Y HA 0.476 5.040 4.550 0.024 0.000 0.328 230 Y C -0.748 175.018 175.900 -0.224 0.000 1.170 230 Y CA -1.095 56.896 58.100 -0.182 0.000 1.078 230 Y CB 0.571 38.948 38.460 -0.139 0.000 1.341 230 Y HN -0.004 nan 8.280 nan 0.000 0.459 231 N N 1.135 119.910 118.700 0.125 0.000 2.166 231 N HA 0.108 4.863 4.740 0.025 0.000 0.213 231 N C -1.203 174.474 175.510 0.279 0.000 1.222 231 N CA 0.349 53.445 53.050 0.077 0.000 0.900 231 N CB 0.425 38.924 38.487 0.020 0.000 1.055 231 N HN 0.920 nan 8.380 nan 0.000 0.515 232 N N -1.355 117.565 118.700 0.366 0.000 3.020 232 N HA 0.133 4.887 4.740 0.025 0.000 0.248 232 N C 0.354 176.071 175.510 0.345 0.000 1.480 232 N CA -0.682 52.555 53.050 0.312 0.000 0.874 232 N CB 0.499 39.076 38.487 0.149 0.000 1.433 232 N HN -0.276 nan 8.380 nan 0.000 0.530 233 I N 0.212 120.829 120.570 0.079 0.000 2.335 233 I HA -0.145 4.040 4.170 0.025 0.000 0.251 233 I C 1.577 177.790 176.117 0.159 0.000 1.129 233 I CA 1.645 62.963 61.300 0.031 0.000 1.402 233 I CB -0.592 37.213 38.000 -0.326 0.000 1.069 233 I HN 0.648 nan 8.210 nan 0.000 0.424 234 S N 0.173 115.934 115.700 0.102 0.000 2.356 234 S HA -0.185 4.299 4.470 0.025 0.000 0.223 234 S C 1.842 176.516 174.600 0.123 0.000 1.032 234 S CA 1.544 59.800 58.200 0.092 0.000 1.005 234 S CB -0.317 62.918 63.200 0.058 0.000 0.867 234 S HN 0.571 nan 8.310 nan 0.000 0.449 235 E N -0.327 119.969 120.200 0.161 0.000 2.150 235 E HA -0.162 4.203 4.350 0.025 0.000 0.193 235 E C 1.830 178.536 176.600 0.177 0.000 0.985 235 E CA 1.062 57.572 56.400 0.183 0.000 0.814 235 E CB -0.220 29.610 29.700 0.217 0.000 0.752 235 E HN 0.697 nan 8.360 nan 0.000 0.466 236 Y N 1.829 122.091 120.300 -0.064 0.000 2.200 236 Y HA -0.137 4.429 4.550 0.027 0.000 0.290 236 Y C 2.075 177.969 175.900 -0.011 0.000 1.137 236 Y CA 1.453 59.282 58.100 -0.451 0.000 1.163 236 Y CB 0.019 38.092 38.460 -0.646 0.000 0.988 236 Y HN -0.204 nan 8.280 nan 0.000 0.518 237 R N 0.300 120.797 120.500 -0.005 0.000 2.120 237 R HA -0.170 4.185 4.340 0.025 0.000 0.234 237 R C 2.275 178.563 176.300 -0.020 0.000 1.123 237 R CA 1.255 57.315 56.100 -0.067 0.000 0.975 237 R CB -0.456 29.890 30.300 0.076 0.000 0.866 237 R HN 0.468 nan 8.270 nan 0.000 0.446 238 N N 0.060 118.796 118.700 0.060 0.000 2.216 238 N HA -0.186 4.568 4.740 0.025 0.000 0.183 238 N C 1.580 177.193 175.510 0.173 0.000 1.017 238 N CA 0.952 54.086 53.050 0.139 0.000 0.861 238 N CB -0.051 38.517 38.487 0.134 0.000 0.986 238 N HN 0.277 nan 8.380 nan 0.000 0.428 239 W N 1.831 123.076 121.300 -0.091 0.000 2.363 239 W HA -0.069 4.607 4.660 0.027 0.000 0.296 239 W C 1.918 178.325 176.519 -0.187 0.000 1.212 239 W CA 0.725 58.010 57.345 -0.101 0.000 1.260 239 W CB -0.184 29.238 29.460 -0.064 0.000 1.131 239 W HN -0.016 nan 8.180 nan 0.000 0.530 240 I N 0.172 120.609 120.570 -0.222 0.000 2.179 240 I HA -0.300 3.885 4.170 0.025 0.000 0.242 240 I C 2.319 178.272 176.117 -0.274 0.000 1.088 240 I CA 1.728 62.802 61.300 -0.377 0.000 1.357 240 I CB -1.952 35.856 38.000 -0.319 0.000 1.051 240 I HN 0.144 nan 8.210 nan 0.000 0.409 241 Y N 2.786 122.967 120.300 -0.200 0.000 2.151 241 Y HA -0.247 4.317 4.550 0.024 0.000 0.284 241 Y C 2.617 178.423 175.900 -0.157 0.000 1.166 241 Y CA 1.749 59.764 58.100 -0.141 0.000 1.163 241 Y CB -0.488 37.920 38.460 -0.085 0.000 0.974 241 Y HN 0.092 nan 8.280 nan 0.000 0.511 242 R N 0.061 120.271 120.500 -0.485 0.000 2.285 242 R HA 0.062 4.417 4.340 0.025 0.000 0.213 242 R C 1.261 177.268 176.300 -0.488 0.000 1.068 242 R CA 0.832 56.624 56.100 -0.513 0.000 1.004 242 R CB -0.491 29.679 30.300 -0.217 0.000 0.873 242 R HN 0.611 nan 8.270 nan 0.000 0.467 243 G N 1.359 109.848 108.800 -0.519 0.000 2.141 243 G HA2 -0.279 3.696 3.960 0.025 0.000 0.195 243 G HA3 -0.279 3.696 3.960 0.025 0.000 0.195 243 G C -0.173 174.376 174.900 -0.584 0.000 1.012 243 G CA -0.243 44.582 45.100 -0.457 0.000 0.696 243 G HN 0.329 nan 8.290 nan 0.000 0.508 244 R N -1.356 118.549 120.500 -0.992 0.000 3.332 244 R HA -0.210 4.144 4.340 0.025 0.000 0.263 244 R C 0.631 176.347 176.300 -0.973 0.000 1.053 244 R CA 1.859 56.929 56.100 -1.717 0.000 0.705 244 R CB -1.870 27.765 30.300 -1.107 0.000 1.166 244 R HN 1.155 nan 8.270 nan 0.000 0.427 245 K N 0.000 119.974 120.400 -0.711 0.000 2.780 245 K HA 0.000 4.335 4.320 0.025 0.000 0.191 245 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 245 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543