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 2ok0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPTLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHIPLTFGA DATA SEQUENCE GTKLEVKRSD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.259 176.300 -0.069 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 1.071 121.589 120.570 -0.087 0.000 2.337 2 I HA 0.208 4.378 4.170 0.000 0.000 0.291 2 I C 0.113 176.199 176.117 -0.052 0.000 1.046 2 I CA -0.244 60.999 61.300 -0.095 0.000 1.324 2 I CB 0.082 38.013 38.000 -0.115 0.000 1.409 2 I HN 0.215 nan 8.210 nan 0.000 0.494 3 L N 6.582 127.787 121.223 -0.030 0.000 2.305 3 L HA 0.395 4.735 4.340 0.000 0.000 0.281 3 L C -0.132 176.742 176.870 0.006 0.000 1.085 3 L CA -0.395 54.443 54.840 -0.003 0.000 0.813 3 L CB 0.668 42.730 42.059 0.005 0.000 1.157 3 L HN 0.384 nan 8.230 nan 0.000 0.436 4 M N 2.862 122.473 119.600 0.019 0.000 2.066 4 M HA 0.281 4.761 4.480 0.000 0.000 0.340 4 M C -0.345 175.993 176.300 0.063 0.000 1.053 4 M CA -0.325 54.991 55.300 0.027 0.000 0.983 4 M CB 1.019 33.620 32.600 0.002 0.000 1.520 4 M HN 0.396 nan 8.290 nan 0.000 0.428 5 T N 4.144 118.740 114.554 0.071 0.000 2.756 5 T HA 0.446 4.796 4.350 0.000 0.000 0.290 5 T C 0.115 174.880 174.700 0.107 0.000 0.985 5 T CA -0.474 61.675 62.100 0.081 0.000 0.955 5 T CB 1.008 69.915 68.868 0.065 0.000 0.930 5 T HN 0.482 nan 8.240 nan 0.000 0.451 6 Q N 2.050 121.923 119.800 0.122 0.000 2.245 6 Q HA 0.624 4.964 4.340 0.000 0.000 0.256 6 Q C -0.126 175.951 176.000 0.129 0.000 0.942 6 Q CA -0.819 55.079 55.803 0.159 0.000 0.896 6 Q CB 1.679 30.531 28.738 0.190 0.000 1.272 6 Q HN 0.762 nan 8.270 nan 0.000 0.442 7 T N -0.754 113.881 114.554 0.135 0.000 2.952 7 T HA 0.597 4.947 4.350 0.000 0.000 0.305 7 T C -2.771 171.984 174.700 0.093 0.000 1.064 7 T CA -1.930 60.227 62.100 0.095 0.000 1.008 7 T CB 1.890 70.801 68.868 0.073 0.000 1.078 7 T HN 0.262 nan 8.240 nan 0.000 0.459 8 P HA 0.395 nan 4.420 nan 0.000 0.279 8 P C 0.668 178.005 177.300 0.061 0.000 1.276 8 P CA -0.869 62.263 63.100 0.053 0.000 0.801 8 P CB 1.273 32.994 31.700 0.036 0.000 1.127 9 L N -1.121 120.127 121.223 0.043 0.000 2.270 9 L HA 0.061 4.401 4.340 0.000 0.000 0.210 9 L C 1.338 178.229 176.870 0.035 0.000 1.104 9 L CA 1.115 55.979 54.840 0.040 0.000 0.804 9 L CB -0.114 41.956 42.059 0.020 0.000 0.937 9 L HN 0.413 nan 8.230 nan 0.000 0.450 10 S N 0.004 115.721 115.700 0.029 0.000 2.614 10 S HA 0.520 4.990 4.470 0.000 0.000 0.288 10 S C -1.236 173.394 174.600 0.050 0.000 1.137 10 S CA -0.590 57.634 58.200 0.039 0.000 0.992 10 S CB 1.739 64.944 63.200 0.008 0.000 1.026 10 S HN 0.018 nan 8.310 nan 0.000 0.486 11 L N 6.402 127.667 121.223 0.070 0.000 2.377 11 L HA 0.668 5.008 4.340 0.000 0.000 0.270 11 L C -2.742 174.180 176.870 0.087 0.000 0.991 11 L CA -1.838 53.039 54.840 0.061 0.000 0.851 11 L CB 1.657 43.738 42.059 0.037 0.000 1.218 11 L HN 0.411 nan 8.230 nan 0.000 0.420 12 P HA 0.325 nan 4.420 nan 0.000 0.276 12 P C -1.113 176.241 177.300 0.090 0.000 1.243 12 P CA -0.105 63.084 63.100 0.149 0.000 0.768 12 P CB 1.138 32.972 31.700 0.224 0.000 0.856 13 V N 0.320 120.276 119.914 0.071 0.000 3.040 13 V HA 0.696 4.816 4.120 0.000 0.000 0.312 13 V C -0.283 175.821 176.094 0.018 0.000 1.115 13 V CA -0.865 61.453 62.300 0.030 0.000 0.998 13 V CB 2.124 33.953 31.823 0.010 0.000 1.042 13 V HN 0.285 nan 8.190 nan 0.000 0.433 14 S N 2.042 117.741 115.700 -0.002 0.000 2.578 14 S HA 0.689 5.159 4.470 0.000 0.000 0.283 14 S C -0.156 174.434 174.600 -0.017 0.000 1.195 14 S CA -0.609 57.583 58.200 -0.013 0.000 1.050 14 S CB 1.129 64.318 63.200 -0.019 0.000 1.012 14 S HN 0.702 nan 8.310 nan 0.000 0.511 15 L N 2.278 123.490 121.223 -0.017 0.000 2.525 15 L HA 0.239 4.579 4.340 0.000 0.000 0.278 15 L C 1.580 178.433 176.870 -0.027 0.000 1.218 15 L CA 0.684 55.513 54.840 -0.019 0.000 0.878 15 L CB -0.189 41.862 42.059 -0.015 0.000 1.127 15 L HN 1.074 nan 8.230 nan 0.000 0.492 16 G N 1.249 110.027 108.800 -0.035 0.000 2.199 16 G HA2 -0.261 3.700 3.960 0.000 0.000 0.254 16 G HA3 -0.261 3.700 3.960 0.000 0.000 0.254 16 G C -0.126 174.745 174.900 -0.049 0.000 0.982 16 G CA 0.318 45.393 45.100 -0.041 0.000 0.632 16 G HN 0.795 nan 8.290 nan 0.000 0.529 17 D N -0.082 120.289 120.400 -0.048 0.000 2.494 17 D HA 0.567 5.207 4.640 0.000 0.000 0.259 17 D C 0.526 176.783 176.300 -0.071 0.000 1.109 17 D CA -0.369 53.600 54.000 -0.051 0.000 1.040 17 D CB 0.220 40.997 40.800 -0.037 0.000 1.175 17 D HN 0.655 nan 8.370 nan 0.000 0.584 18 Q N -0.815 118.941 119.800 -0.072 0.000 2.227 18 Q HA 0.667 5.007 4.340 0.000 0.000 0.245 18 Q C -1.211 174.733 176.000 -0.094 0.000 0.926 18 Q CA -1.281 54.464 55.803 -0.096 0.000 0.895 18 Q CB 1.495 30.179 28.738 -0.090 0.000 1.230 18 Q HN 0.593 nan 8.270 nan 0.000 0.450 19 A N 1.479 124.222 122.820 -0.128 0.000 2.435 19 A HA 0.719 5.039 4.320 0.000 0.000 0.304 19 A C -1.047 176.445 177.584 -0.153 0.000 1.064 19 A CA -0.727 51.235 52.037 -0.126 0.000 0.727 19 A CB 2.356 21.270 19.000 -0.144 0.000 1.284 19 A HN 0.621 nan 8.150 nan 0.000 0.415 20 S N 0.821 116.447 115.700 -0.122 0.000 2.538 20 S HA 0.726 5.196 4.470 0.000 0.000 0.288 20 S C -0.708 173.831 174.600 -0.102 0.000 1.108 20 S CA -0.464 57.662 58.200 -0.123 0.000 0.971 20 S CB 1.130 64.288 63.200 -0.071 0.000 1.041 20 S HN 0.982 nan 8.310 nan 0.000 0.483 21 I N 0.528 121.020 120.570 -0.131 0.000 2.582 21 I HA 0.778 4.948 4.170 0.000 0.000 0.292 21 I C -0.603 175.582 176.117 0.114 0.000 1.066 21 I CA -0.508 60.778 61.300 -0.023 0.000 1.053 21 I CB 2.109 40.084 38.000 -0.042 0.000 1.241 21 I HN 0.563 nan 8.210 nan 0.000 0.421 22 S N 5.460 121.285 115.700 0.208 0.000 2.549 22 S HA 0.664 5.134 4.470 0.000 0.000 0.297 22 S C -0.895 173.930 174.600 0.375 0.000 1.115 22 S CA -0.400 57.963 58.200 0.271 0.000 1.059 22 S CB 1.393 64.683 63.200 0.150 0.000 1.046 22 S HN 0.880 nan 8.310 nan 0.000 0.506 23 c N 5.691 124.537 118.600 0.410 0.000 2.446 23 c HA 0.702 5.272 4.570 0.000 0.000 0.329 23 c C -0.826 173.435 174.090 0.285 0.000 1.166 23 c CA -0.538 55.969 56.329 0.297 0.000 1.341 23 c CB 0.163 42.764 42.510 0.151 0.000 1.970 23 c HN 1.051 nan 8.230 nan 0.000 0.452 24 R N 3.595 124.207 120.500 0.186 0.000 2.599 24 R HA 0.647 4.987 4.340 0.000 0.000 0.295 24 R C -0.394 175.985 176.300 0.132 0.000 0.963 24 R CA -0.210 55.980 56.100 0.151 0.000 0.883 24 R CB 2.346 32.693 30.300 0.078 0.000 1.171 24 R HN 0.864 nan 8.270 nan 0.000 0.450 25 S N -0.130 115.661 115.700 0.152 0.000 2.608 25 S HA 0.144 4.615 4.470 0.000 0.000 0.291 25 S C 1.018 175.648 174.600 0.051 0.000 1.146 25 S CA -0.709 57.551 58.200 0.100 0.000 1.043 25 S CB 1.839 65.124 63.200 0.142 0.000 1.037 25 S HN 0.668 nan 8.310 nan 0.000 0.520 26 S N 1.535 117.244 115.700 0.015 0.000 2.489 26 S HA 0.010 4.480 4.470 0.000 0.000 0.228 26 S C 1.078 175.666 174.600 -0.019 0.000 0.995 26 S CA 0.663 58.861 58.200 -0.004 0.000 0.934 26 S CB -0.507 62.682 63.200 -0.018 0.000 0.771 26 S HN 0.705 nan 8.310 nan 0.000 0.522 27 S N 1.782 117.497 115.700 0.024 0.000 2.769 27 S HA 0.098 4.568 4.470 0.000 0.000 0.258 27 S C 1.231 175.851 174.600 0.034 0.000 1.080 27 S CA 0.088 58.307 58.200 0.031 0.000 0.943 27 S CB -0.240 62.978 63.200 0.029 0.000 0.893 27 S HN 0.692 nan 8.310 nan 0.000 0.490 28 N N 2.106 120.836 118.700 0.051 0.000 2.521 28 N HA 0.200 4.940 4.740 0.000 0.000 0.188 28 N C 1.198 176.720 175.510 0.020 0.000 1.146 28 N CA 1.091 54.170 53.050 0.047 0.000 0.893 28 N CB -0.403 38.133 38.487 0.082 0.000 0.975 28 N HN 0.495 nan 8.380 nan 0.000 0.451 29 G N -0.930 107.871 108.800 0.002 0.000 2.194 29 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 29 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 29 G C -0.307 174.549 174.900 -0.073 0.000 0.987 29 G CA -0.080 45.008 45.100 -0.019 0.000 0.635 29 G HN 0.465 nan 8.290 nan 0.000 0.520 30 N N 0.723 119.336 118.700 -0.145 0.000 2.513 30 N HA 0.530 5.270 4.740 0.000 0.000 0.274 30 N C -0.311 174.933 175.510 -0.444 0.000 1.189 30 N CA 0.480 53.315 53.050 -0.357 0.000 0.975 30 N CB 1.027 39.123 38.487 -0.651 0.000 1.157 30 N HN 0.116 nan 8.380 nan 0.000 0.465 31 T N 2.096 116.387 114.554 -0.439 0.000 2.842 31 T HA 0.251 4.601 4.350 0.000 0.000 0.308 31 T C -0.446 174.031 174.700 -0.373 0.000 1.041 31 T CA -0.310 61.620 62.100 -0.283 0.000 0.964 31 T CB -0.188 68.647 68.868 -0.055 0.000 0.972 31 T HN 0.237 nan 8.240 nan 0.000 0.460 32 Y N 3.554 123.791 120.300 -0.105 0.000 2.736 32 Y HA 0.344 4.894 4.550 0.000 0.000 0.339 32 Y C 0.277 176.065 175.900 -0.188 0.000 1.301 32 Y CA -0.920 57.125 58.100 -0.092 0.000 1.676 32 Y CB 0.128 38.539 38.460 -0.081 0.000 1.725 32 Y HN 0.342 nan 8.280 nan 0.000 0.466 33 L N 2.985 124.109 121.223 -0.165 0.000 2.296 33 L HA 0.533 4.873 4.340 0.000 0.000 0.286 33 L C -0.622 176.158 176.870 -0.150 0.000 1.023 33 L CA -0.243 54.378 54.840 -0.365 0.000 0.812 33 L CB 1.275 42.825 42.059 -0.848 0.000 1.223 33 L HN 0.509 nan 8.230 nan 0.000 0.421 34 E N 3.827 123.974 120.200 -0.089 0.000 2.336 34 E HA 0.435 4.785 4.350 0.000 0.000 0.267 34 E C -1.867 174.675 176.600 -0.098 0.000 0.906 34 E CA -0.516 55.908 56.400 0.040 0.000 0.781 34 E CB 2.078 31.910 29.700 0.220 0.000 1.261 34 E HN 0.480 nan 8.360 nan 0.000 0.436 35 W N 0.901 122.173 121.300 -0.047 0.000 2.702 35 W HA 0.464 5.124 4.660 0.000 0.000 0.331 35 W C -1.041 175.354 176.519 -0.207 0.000 1.049 35 W CA -0.384 57.000 57.345 0.065 0.000 1.230 35 W CB 1.126 30.648 29.460 0.103 0.000 1.408 35 W HN 0.431 nan 8.180 nan 0.000 0.492 36 Y N 2.609 123.171 120.300 0.436 0.000 2.499 36 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 36 Y C -0.535 175.488 175.900 0.205 0.000 0.987 36 Y CA -1.351 56.902 58.100 0.256 0.000 1.044 36 Y CB 1.807 40.406 38.460 0.231 0.000 1.245 36 Y HN 0.179 nan 8.280 nan 0.000 0.461 37 L N 2.928 124.226 121.223 0.125 0.000 2.341 37 L HA 0.567 4.907 4.340 0.000 0.000 0.278 37 L C -1.039 175.806 176.870 -0.042 0.000 1.005 37 L CA -0.555 54.163 54.840 -0.204 0.000 0.818 37 L CB 1.788 43.631 42.059 -0.360 0.000 1.259 37 L HN 0.735 nan 8.230 nan 0.000 0.418 38 Q N 4.078 123.847 119.800 -0.050 0.000 2.330 38 Q HA 0.470 4.810 4.340 0.000 0.000 0.269 38 Q C -1.312 174.673 176.000 -0.026 0.000 1.022 38 Q CA -0.870 54.949 55.803 0.026 0.000 0.796 38 Q CB 1.517 30.351 28.738 0.160 0.000 1.271 38 Q HN 0.565 nan 8.270 nan 0.000 0.450 39 K N 3.700 124.093 120.400 -0.011 0.000 2.098 39 K HA 0.470 4.790 4.320 0.000 0.000 0.258 39 K C -2.532 174.077 176.600 0.015 0.000 0.973 39 K CA -2.131 54.155 56.287 -0.001 0.000 0.898 39 K CB 0.912 33.415 32.500 0.004 0.000 1.057 39 K HN 0.502 nan 8.250 nan 0.000 0.447 40 P HA -0.085 nan 4.420 nan 0.000 0.260 40 P C 0.695 178.006 177.300 0.018 0.000 1.172 40 P CA 1.011 64.127 63.100 0.026 0.000 0.760 40 P CB 0.016 31.734 31.700 0.030 0.000 0.773 41 G N 2.009 110.818 108.800 0.015 0.000 2.162 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 41 G C -0.031 174.870 174.900 0.001 0.000 0.976 41 G CA -0.071 45.033 45.100 0.007 0.000 0.655 41 G HN 0.602 nan 8.290 nan 0.000 0.533 42 Q N -0.247 119.554 119.800 0.001 0.000 2.416 42 Q HA 0.665 5.005 4.340 0.000 0.000 0.279 42 Q C -0.191 175.801 176.000 -0.014 0.000 1.101 42 Q CA -0.646 55.155 55.803 -0.003 0.000 0.830 42 Q CB 1.727 30.468 28.738 0.004 0.000 1.402 42 Q HN 0.206 nan 8.270 nan 0.000 0.445 43 S N 1.913 117.602 115.700 -0.020 0.000 2.585 43 S HA 0.261 4.731 4.470 0.000 0.000 0.273 43 S C -2.256 172.332 174.600 -0.020 0.000 1.339 43 S CA -0.880 57.297 58.200 -0.039 0.000 1.028 43 S CB 0.031 63.209 63.200 -0.037 0.000 0.906 43 S HN 0.336 nan 8.310 nan 0.000 0.528 44 P HA 0.160 nan 4.420 nan 0.000 0.269 44 P C -0.438 176.915 177.300 0.089 0.000 1.209 44 P CA -0.061 63.056 63.100 0.027 0.000 0.776 44 P CB 0.424 32.076 31.700 -0.079 0.000 0.876 45 T N 2.411 117.052 114.554 0.144 0.000 2.841 45 T HA 0.433 4.783 4.350 0.000 0.000 0.283 45 T C -0.749 174.017 174.700 0.111 0.000 1.000 45 T CA -0.870 61.298 62.100 0.112 0.000 0.977 45 T CB 0.267 69.166 68.868 0.051 0.000 0.979 45 T HN 0.153 nan 8.240 nan 0.000 0.446 46 L N 6.109 127.306 121.223 -0.044 0.000 2.410 46 L HA 0.398 4.738 4.340 0.000 0.000 0.273 46 L C 0.209 176.963 176.870 -0.194 0.000 1.144 46 L CA 0.302 54.900 54.840 -0.404 0.000 0.863 46 L CB -0.011 41.653 42.059 -0.658 0.000 1.140 46 L HN 0.858 nan 8.230 nan 0.000 0.463 47 L N 4.993 126.100 121.223 -0.193 0.000 2.435 47 L HA 0.359 4.699 4.340 0.000 0.000 0.195 47 L C 0.182 177.087 176.870 0.058 0.000 1.072 47 L CA 0.180 54.975 54.840 -0.074 0.000 0.833 47 L CB 0.191 42.150 42.059 -0.166 0.000 1.081 47 L HN 0.466 nan 8.230 nan 0.000 0.485 48 I N -0.792 119.821 120.570 0.073 0.000 2.686 48 I HA 0.272 4.442 4.170 0.000 0.000 0.295 48 I C -1.378 174.834 176.117 0.158 0.000 1.114 48 I CA -0.803 60.574 61.300 0.128 0.000 1.038 48 I CB 2.487 40.591 38.000 0.173 0.000 1.238 48 I HN -0.039 nan 8.210 nan 0.000 0.420 49 Y N 2.237 122.588 120.300 0.084 0.000 2.605 49 Y HA 0.562 5.112 4.550 0.000 0.000 0.343 49 Y C -0.128 175.819 175.900 0.078 0.000 1.036 49 Y CA -2.010 56.130 58.100 0.068 0.000 1.065 49 Y CB 0.974 39.472 38.460 0.064 0.000 1.288 49 Y HN 0.471 nan 8.280 nan 0.000 0.481 50 K N 2.051 122.528 120.400 0.128 0.000 3.311 50 K HA -0.238 4.082 4.320 0.000 0.000 0.270 50 K C 0.205 176.761 176.600 -0.072 0.000 0.927 50 K CA 0.941 57.217 56.287 -0.018 0.000 0.706 50 K CB -1.400 31.102 32.500 0.003 0.000 1.418 50 K HN 0.889 nan 8.250 nan 0.000 0.459 51 V N -3.450 116.446 119.914 -0.029 0.000 0.473 51 V HA -0.450 3.670 4.120 0.000 0.000 0.092 51 V C 1.120 177.277 176.094 0.104 0.000 2.433 51 V CA 2.565 64.902 62.300 0.062 0.000 3.661 51 V CB -1.407 30.490 31.823 0.122 0.000 0.941 51 V HN 0.823 nan 8.190 nan 0.000 0.987 52 S N -1.528 114.166 115.700 -0.011 0.000 2.893 52 S HA 0.302 4.772 4.470 0.000 0.000 0.258 52 S C 0.038 174.569 174.600 -0.115 0.000 1.034 52 S CA -0.049 58.140 58.200 -0.018 0.000 1.167 52 S CB 0.221 63.424 63.200 0.005 0.000 1.137 52 S HN 0.656 nan 8.310 nan 0.000 0.650 53 N N 2.511 121.030 118.700 -0.303 0.000 2.426 53 N HA 0.329 5.069 4.740 0.000 0.000 0.275 53 N C -0.743 174.554 175.510 -0.355 0.000 1.019 53 N CA -0.296 52.477 53.050 -0.462 0.000 0.941 53 N CB 1.229 39.119 38.487 -0.995 0.000 1.123 53 N HN 0.312 nan 8.380 nan 0.000 0.486 54 R N 1.349 121.798 120.500 -0.085 0.000 2.340 54 R HA 0.181 4.522 4.340 0.000 0.000 0.300 54 R C 0.150 176.615 176.300 0.274 0.000 1.069 54 R CA -0.481 55.669 56.100 0.084 0.000 0.984 54 R CB 0.592 30.946 30.300 0.089 0.000 1.003 54 R HN 0.409 nan 8.270 nan 0.000 0.459 55 F N 1.950 122.029 119.950 0.215 0.000 2.490 55 F HA -0.027 4.500 4.527 0.000 0.000 0.336 55 F C 0.558 176.434 175.800 0.126 0.000 1.178 55 F CA -0.335 57.812 58.000 0.245 0.000 1.301 55 F CB 0.670 39.750 39.000 0.133 0.000 1.175 55 F HN 0.542 nan 8.300 nan 0.000 0.593 56 S N 2.526 117.783 115.700 -0.739 0.000 2.552 56 S HA 0.393 4.863 4.470 0.000 0.000 0.289 56 S C 0.981 175.374 174.600 -0.344 0.000 1.304 56 S CA -0.102 57.798 58.200 -0.499 0.000 1.063 56 S CB 0.402 63.258 63.200 -0.573 0.000 0.848 56 S HN 1.851 nan 8.310 nan 0.000 0.499 57 G N 1.139 109.859 108.800 -0.134 0.000 2.199 57 G HA2 -0.248 3.713 3.960 0.000 0.000 0.254 57 G HA3 -0.248 3.713 3.960 0.000 0.000 0.254 57 G C 0.041 174.958 174.900 0.028 0.000 0.982 57 G CA -0.081 44.992 45.100 -0.044 0.000 0.632 57 G HN 1.170 nan 8.290 nan 0.000 0.529 58 V N 3.861 123.805 119.914 0.051 0.000 2.455 58 V HA 0.438 4.558 4.120 0.000 0.000 0.273 58 V C -0.891 175.292 176.094 0.149 0.000 1.045 58 V CA -1.100 61.255 62.300 0.092 0.000 0.976 58 V CB 1.193 33.060 31.823 0.075 0.000 0.993 58 V HN 0.277 nan 8.190 nan 0.000 0.475 59 P HA 0.161 nan 4.420 nan 0.000 0.272 59 P C -0.059 177.362 177.300 0.201 0.000 1.240 59 P CA -0.341 62.873 63.100 0.190 0.000 0.791 59 P CB 0.659 32.475 31.700 0.193 0.000 0.978 60 D N 0.122 120.581 120.400 0.098 0.000 2.363 60 D HA -0.117 4.523 4.640 0.000 0.000 0.226 60 D C 1.351 177.661 176.300 0.017 0.000 1.020 60 D CA 0.471 54.509 54.000 0.063 0.000 0.892 60 D CB -0.590 40.227 40.800 0.029 0.000 0.900 60 D HN 0.466 nan 8.370 nan 0.000 0.531 61 R N -0.488 119.993 120.500 -0.030 0.000 2.276 61 R HA 0.090 4.430 4.340 0.000 0.000 0.203 61 R C -0.189 175.919 176.300 -0.321 0.000 1.017 61 R CA 0.070 56.054 56.100 -0.194 0.000 1.010 61 R CB -0.465 29.669 30.300 -0.277 0.000 0.900 61 R HN 0.021 nan 8.270 nan 0.000 0.469 62 F N 2.094 122.022 119.950 -0.036 0.000 2.410 62 F HA 0.328 4.855 4.527 0.000 0.000 0.349 62 F C 0.313 176.069 175.800 -0.074 0.000 1.117 62 F CA -0.473 57.486 58.000 -0.067 0.000 1.104 62 F CB 1.691 40.673 39.000 -0.030 0.000 1.122 62 F HN 0.057 nan 8.300 nan 0.000 0.483 63 S N 1.386 117.110 115.700 0.040 0.000 2.569 63 S HA 0.927 5.397 4.470 0.000 0.000 0.280 63 S C -0.616 173.956 174.600 -0.047 0.000 1.111 63 S CA -0.894 57.308 58.200 0.003 0.000 0.887 63 S CB 1.802 64.990 63.200 -0.020 0.000 1.095 63 S HN 0.890 nan 8.310 nan 0.000 0.476 64 G N 0.445 109.239 108.800 -0.009 0.000 2.481 64 G HA2 0.750 4.711 3.960 0.000 0.000 0.315 64 G HA3 0.750 4.711 3.960 0.000 0.000 0.315 64 G C -0.686 174.270 174.900 0.093 0.000 1.231 64 G CA -0.562 44.557 45.100 0.032 0.000 0.968 64 G HN 1.503 nan 8.290 nan 0.000 0.482 65 S N -0.838 114.959 115.700 0.162 0.000 2.656 65 S HA 0.972 5.442 4.470 0.000 0.000 0.273 65 S C -0.091 174.656 174.600 0.246 0.000 1.168 65 S CA -0.105 58.186 58.200 0.152 0.000 0.817 65 S CB 1.714 64.956 63.200 0.069 0.000 1.146 65 S HN 2.570 nan 8.310 nan 0.000 0.475 66 G N -0.132 108.759 108.800 0.152 0.000 2.355 66 G HA2 0.476 4.436 3.960 0.000 0.000 0.619 66 G HA3 0.476 4.436 3.960 0.000 0.000 0.619 66 G C -0.797 174.093 174.900 -0.017 0.000 1.337 66 G CA -0.051 45.055 45.100 0.010 0.000 0.993 66 G HN 2.266 nan 8.290 nan 0.000 0.599 67 S N -1.156 114.350 115.700 -0.324 0.000 2.537 67 S HA 0.922 5.392 4.470 0.000 0.000 0.271 67 S C 0.905 175.317 174.600 -0.314 0.000 1.148 67 S CA 0.750 58.868 58.200 -0.137 0.000 0.868 67 S CB 1.447 64.623 63.200 -0.040 0.000 1.115 67 S HN 3.042 nan 8.310 nan 0.000 0.461 68 G N 2.055 110.844 108.800 -0.018 0.000 4.886 68 G HA2 -0.342 3.619 3.960 0.000 0.000 0.305 68 G HA3 -0.342 3.619 3.960 0.000 0.000 0.305 68 G C 0.847 175.775 174.900 0.046 0.000 1.483 68 G CA 1.298 46.405 45.100 0.011 0.000 1.029 68 G HN 2.272 nan 8.290 nan 0.000 0.746 69 T N -2.407 112.028 114.554 -0.199 0.000 3.058 69 T HA 0.449 4.799 4.350 0.000 0.000 0.278 69 T C -0.256 174.251 174.700 -0.323 0.000 0.974 69 T CA 0.965 63.016 62.100 -0.081 0.000 0.893 69 T CB 0.846 69.702 68.868 -0.020 0.000 1.138 69 T HN 0.472 nan 8.240 nan 0.000 0.529 70 D N 0.986 120.915 120.400 -0.785 0.000 2.593 70 D HA 0.584 5.224 4.640 0.000 0.000 0.251 70 D C -1.397 174.402 176.300 -0.834 0.000 1.140 70 D CA -0.237 53.449 54.000 -0.524 0.000 0.855 70 D CB 1.663 42.311 40.800 -0.254 0.000 1.267 70 D HN 0.201 nan 8.370 nan 0.000 0.532 71 F N 0.108 120.136 119.950 0.129 0.000 2.588 71 F HA 0.477 5.004 4.527 0.000 0.000 0.310 71 F C 0.320 176.303 175.800 0.305 0.000 1.082 71 F CA -0.559 57.569 58.000 0.213 0.000 0.929 71 F CB 2.470 41.609 39.000 0.232 0.000 1.254 71 F HN -0.087 nan 8.300 nan 0.000 0.455 72 T N 2.967 117.796 114.554 0.459 0.000 2.916 72 T HA 0.576 4.926 4.350 0.000 0.000 0.298 72 T C -1.692 173.038 174.700 0.050 0.000 1.031 72 T CA -0.497 61.753 62.100 0.250 0.000 0.993 72 T CB 1.929 70.853 68.868 0.093 0.000 1.045 72 T HN 0.479 nan 8.240 nan 0.000 0.454 73 L N 3.134 124.125 121.223 -0.387 0.000 2.296 73 L HA 0.652 4.992 4.340 0.000 0.000 0.286 73 L C -0.759 175.864 176.870 -0.412 0.000 1.023 73 L CA -0.160 54.234 54.840 -0.744 0.000 0.812 73 L CB 0.730 41.754 42.059 -1.725 0.000 1.223 73 L HN 0.467 nan 8.230 nan 0.000 0.421 74 K N 6.283 126.519 120.400 -0.273 0.000 2.324 74 K HA 0.593 4.913 4.320 0.000 0.000 0.253 74 K C -1.309 175.148 176.600 -0.238 0.000 0.932 74 K CA -0.622 55.537 56.287 -0.213 0.000 0.799 74 K CB 2.299 34.717 32.500 -0.137 0.000 1.154 74 K HN 0.555 nan 8.250 nan 0.000 0.425 75 I N 2.144 122.543 120.570 -0.285 0.000 2.382 75 I HA 0.035 4.205 4.170 0.000 0.000 0.286 75 I C 1.256 177.198 176.117 -0.293 0.000 1.002 75 I CA -0.321 60.732 61.300 -0.412 0.000 1.135 75 I CB 1.813 39.523 38.000 -0.483 0.000 1.288 75 I HN 0.708 nan 8.210 nan 0.000 0.448 76 S N 5.117 120.657 115.700 -0.267 0.000 2.453 76 S HA 0.005 4.475 4.470 0.000 0.000 0.231 76 S C 0.946 175.456 174.600 -0.150 0.000 1.005 76 S CA 0.360 58.458 58.200 -0.170 0.000 0.949 76 S CB 0.066 63.185 63.200 -0.135 0.000 0.774 76 S HN 0.741 nan 8.310 nan 0.000 0.510 77 R N 0.711 121.100 120.500 -0.184 0.000 2.772 77 R HA 0.349 4.689 4.340 0.000 0.000 0.288 77 R C -1.952 174.256 176.300 -0.153 0.000 1.365 77 R CA -0.324 55.696 56.100 -0.134 0.000 1.023 77 R CB 1.322 31.560 30.300 -0.103 0.000 1.261 77 R HN 0.133 nan 8.270 nan 0.000 0.422 78 V N 4.586 124.426 119.914 -0.123 0.000 2.521 78 V HA 0.126 4.246 4.120 0.000 0.000 0.286 78 V C 0.473 176.538 176.094 -0.048 0.000 1.034 78 V CA 0.289 62.531 62.300 -0.096 0.000 1.045 78 V CB 1.038 32.824 31.823 -0.062 0.000 0.974 78 V HN 0.633 nan 8.190 nan 0.000 0.480 79 E N 2.954 123.141 120.200 -0.023 0.000 2.232 79 E HA 0.521 4.871 4.350 0.000 0.000 0.264 79 E C 1.095 177.718 176.600 0.038 0.000 0.973 79 E CA -0.224 56.181 56.400 0.007 0.000 0.849 79 E CB 1.890 31.602 29.700 0.019 0.000 1.198 79 E HN 0.566 nan 8.360 nan 0.000 0.407 80 A N 1.582 124.422 122.820 0.033 0.000 1.948 80 A HA -0.252 4.068 4.320 0.000 0.000 0.220 80 A C 1.699 179.322 177.584 0.064 0.000 1.177 80 A CA 2.164 54.226 52.037 0.040 0.000 0.636 80 A CB -0.678 18.337 19.000 0.025 0.000 0.815 80 A HN 0.717 nan 8.150 nan 0.000 0.449 81 E N -0.705 119.539 120.200 0.074 0.000 2.516 81 E HA -0.150 4.200 4.350 0.000 0.000 0.199 81 E C 0.043 176.727 176.600 0.141 0.000 1.069 81 E CA 1.021 57.476 56.400 0.091 0.000 0.876 81 E CB -0.249 29.505 29.700 0.090 0.000 0.843 81 E HN 0.511 nan 8.360 nan 0.000 0.530 82 D N 0.938 121.445 120.400 0.177 0.000 2.350 82 D HA 0.124 4.764 4.640 0.000 0.000 0.213 82 D C 0.427 176.905 176.300 0.298 0.000 1.031 82 D CA 0.101 54.285 54.000 0.305 0.000 0.861 82 D CB 0.242 41.225 40.800 0.306 0.000 0.926 82 D HN 0.223 nan 8.370 nan 0.000 0.520 83 L N 0.703 122.034 121.223 0.180 0.000 2.410 83 L HA 0.428 4.768 4.340 0.000 0.000 0.273 83 L C 1.191 178.129 176.870 0.112 0.000 1.144 83 L CA 0.168 55.104 54.840 0.160 0.000 0.863 83 L CB 0.879 43.000 42.059 0.104 0.000 1.140 83 L HN 0.018 nan 8.230 nan 0.000 0.463 84 G N 2.280 111.147 108.800 0.113 0.000 2.344 84 G HA2 0.317 4.277 3.960 0.000 0.000 0.282 84 G HA3 0.317 4.277 3.960 0.000 0.000 0.282 84 G C -1.864 173.023 174.900 -0.022 0.000 1.281 84 G CA -0.702 44.395 45.100 -0.005 0.000 0.877 84 G HN 0.262 nan 8.290 nan 0.000 0.494 85 V N 0.598 120.419 119.914 -0.154 0.000 2.459 85 V HA 0.604 4.724 4.120 0.000 0.000 0.295 85 V C -1.129 174.734 176.094 -0.386 0.000 1.029 85 V CA -0.598 61.591 62.300 -0.184 0.000 0.874 85 V CB 1.139 32.833 31.823 -0.215 0.000 0.985 85 V HN 0.569 nan 8.190 nan 0.000 0.438 86 Y N 3.845 124.067 120.300 -0.131 0.000 2.341 86 Y HA 0.638 5.188 4.550 0.000 0.000 0.337 86 Y C -0.514 175.375 175.900 -0.020 0.000 1.014 86 Y CA -0.506 57.633 58.100 0.065 0.000 1.111 86 Y CB 1.523 40.103 38.460 0.200 0.000 1.194 86 Y HN 0.530 nan 8.280 nan 0.000 0.462 87 Y N 1.882 122.498 120.300 0.526 0.000 2.376 87 Y HA 0.485 5.035 4.550 0.000 0.000 0.340 87 Y C 0.099 176.225 175.900 0.378 0.000 0.965 87 Y CA -1.498 56.863 58.100 0.435 0.000 1.078 87 Y CB 1.216 39.916 38.460 0.399 0.000 1.193 87 Y HN 0.735 nan 8.280 nan 0.000 0.452 88 c N 1.986 120.652 118.600 0.111 0.000 2.398 88 c HA 0.842 5.412 4.570 0.000 0.000 0.364 88 c C -0.629 173.442 174.090 -0.032 0.000 1.219 88 c CA -1.081 54.941 56.329 -0.511 0.000 2.312 88 c CB 0.227 42.002 42.510 -1.225 0.000 2.428 88 c HN 0.791 nan 8.230 nan 0.000 0.564 89 F N 2.338 122.077 119.950 -0.351 0.000 2.608 89 F HA 0.612 5.139 4.527 0.000 0.000 0.309 89 F C -1.016 174.560 175.800 -0.373 0.000 1.103 89 F CA -0.474 57.265 58.000 -0.436 0.000 0.954 89 F CB 1.797 40.542 39.000 -0.425 0.000 1.267 89 F HN 0.848 nan 8.300 nan 0.000 0.444 90 Q N 3.317 122.362 119.800 -1.258 0.000 2.333 90 Q HA 0.682 5.022 4.340 0.000 0.000 0.267 90 Q C -0.600 174.573 176.000 -1.378 0.000 1.012 90 Q CA -0.640 54.594 55.803 -0.948 0.000 0.824 90 Q CB 1.823 30.285 28.738 -0.459 0.000 1.290 90 Q HN 0.891 nan 8.270 nan 0.000 0.449 91 G N 1.186 109.540 108.800 -0.743 0.000 3.993 91 G HA2 0.179 4.139 3.960 0.000 0.000 0.294 91 G HA3 0.179 4.139 3.960 0.000 0.000 0.294 91 G C 0.138 174.887 174.900 -0.252 0.000 1.043 91 G CA -0.241 44.608 45.100 -0.418 0.000 0.839 91 G HN 0.570 nan 8.290 nan 0.000 0.516 92 S N -0.018 115.541 115.700 -0.235 0.000 2.470 92 S HA 0.183 4.653 4.470 0.000 0.000 0.222 92 S C 0.573 174.872 174.600 -0.501 0.000 1.024 92 S CA 0.238 58.258 58.200 -0.300 0.000 0.931 92 S CB 0.110 63.091 63.200 -0.364 0.000 0.791 92 S HN 0.494 nan 8.310 nan 0.000 0.513 93 H N -0.151 118.851 119.070 -0.112 0.000 2.821 93 H HA 0.411 4.967 4.556 0.000 0.000 0.373 93 H C -0.873 174.394 175.328 -0.101 0.000 1.165 93 H CA -0.749 55.247 56.048 -0.086 0.000 1.154 93 H CB 1.231 30.947 29.762 -0.076 0.000 1.765 93 H HN 0.055 nan 8.280 nan 0.000 0.549 94 I N 3.788 124.396 120.570 0.063 0.000 2.359 94 I HA 0.183 4.353 4.170 0.000 0.000 0.294 94 I C -1.762 174.366 176.117 0.018 0.000 0.987 94 I CA -2.089 59.220 61.300 0.016 0.000 1.225 94 I CB 1.152 39.156 38.000 0.006 0.000 1.366 94 I HN 0.340 nan 8.210 nan 0.000 0.466 95 P HA 0.298 nan 4.420 nan 0.000 0.275 95 P C -0.530 176.755 177.300 -0.025 0.000 1.228 95 P CA -0.522 62.579 63.100 0.001 0.000 0.786 95 P CB 0.945 32.651 31.700 0.010 0.000 0.927 96 L N 1.914 123.125 121.223 -0.020 0.000 2.456 96 L HA 0.285 4.625 4.340 0.000 0.000 0.272 96 L C 1.009 177.836 176.870 -0.072 0.000 1.189 96 L CA 0.345 55.128 54.840 -0.095 0.000 0.846 96 L CB 0.088 42.198 42.059 0.085 0.000 1.111 96 L HN 0.587 nan 8.230 nan 0.000 0.475 97 T N -1.012 113.375 114.554 -0.278 0.000 2.916 97 T HA 0.641 4.992 4.350 0.000 0.000 0.305 97 T C -0.769 173.786 174.700 -0.242 0.000 1.119 97 T CA -0.741 61.298 62.100 -0.102 0.000 1.008 97 T CB 1.480 70.306 68.868 -0.070 0.000 1.129 97 T HN 0.138 nan 8.240 nan 0.000 0.480 98 F N 0.504 120.495 119.950 0.069 0.000 2.507 98 F HA 0.731 5.258 4.527 0.000 0.000 0.327 98 F C 1.267 177.121 175.800 0.090 0.000 1.068 98 F CA -0.472 57.598 58.000 0.117 0.000 0.965 98 F CB 1.679 40.716 39.000 0.063 0.000 1.192 98 F HN 1.022 nan 8.300 nan 0.000 0.476 99 G N 0.050 109.046 108.800 0.327 0.000 2.651 99 G HA2 0.405 4.365 3.960 0.000 0.000 0.260 99 G HA3 0.405 4.365 3.960 0.000 0.000 0.260 99 G C 0.541 175.664 174.900 0.370 0.000 1.216 99 G CA -0.099 45.157 45.100 0.261 0.000 0.913 99 G HN 0.878 nan 8.290 nan 0.000 0.535 100 A N -1.018 121.960 122.820 0.264 0.000 2.167 100 A HA 0.540 4.860 4.320 0.000 0.000 0.214 100 A C 1.399 179.150 177.584 0.279 0.000 1.151 100 A CA 1.369 53.557 52.037 0.252 0.000 0.735 100 A CB -0.745 18.342 19.000 0.145 0.000 0.802 100 A HN 2.522 nan 8.150 nan 0.000 0.467 101 G N -2.157 106.749 108.800 0.178 0.000 2.770 101 G HA2 0.137 4.097 3.960 0.000 0.000 0.686 101 G HA3 0.137 4.097 3.960 0.000 0.000 0.686 101 G C -0.561 174.314 174.900 -0.042 0.000 1.180 101 G CA -0.379 44.590 45.100 -0.218 0.000 0.767 101 G HN 0.520 nan 8.290 nan 0.000 0.646 102 T N 2.195 116.749 114.554 -0.001 0.000 2.791 102 T HA 0.516 4.866 4.350 0.000 0.000 0.288 102 T C 0.329 175.094 174.700 0.108 0.000 0.999 102 T CA -0.495 61.659 62.100 0.090 0.000 0.952 102 T CB 1.470 70.435 68.868 0.162 0.000 0.938 102 T HN 0.682 nan 8.240 nan 0.000 0.444 103 K N 3.517 123.964 120.400 0.079 0.000 2.276 103 K HA 0.407 4.727 4.320 0.000 0.000 0.285 103 K C -0.660 176.026 176.600 0.143 0.000 1.062 103 K CA -0.769 55.580 56.287 0.103 0.000 0.918 103 K CB 0.469 33.012 32.500 0.072 0.000 1.055 103 K HN 0.297 nan 8.250 nan 0.000 0.477 104 L N 5.096 126.438 121.223 0.200 0.000 2.281 104 L HA 0.213 4.553 4.340 0.000 0.000 0.285 104 L C -0.249 176.714 176.870 0.154 0.000 1.074 104 L CA 0.515 55.460 54.840 0.175 0.000 0.817 104 L CB 0.715 42.923 42.059 0.248 0.000 1.168 104 L HN 0.776 nan 8.230 nan 0.000 0.434 105 E N 3.357 123.645 120.200 0.147 0.000 2.378 105 E HA 0.553 4.903 4.350 0.000 0.000 0.265 105 E C -1.555 175.130 176.600 0.143 0.000 0.932 105 E CA -1.029 55.472 56.400 0.169 0.000 0.795 105 E CB 1.816 31.670 29.700 0.256 0.000 1.296 105 E HN 0.222 nan 8.360 nan 0.000 0.438 106 V N 1.916 121.901 119.914 0.119 0.000 2.465 106 V HA 0.186 4.306 4.120 0.000 0.000 0.279 106 V C 0.188 176.309 176.094 0.044 0.000 1.045 106 V CA -0.398 61.933 62.300 0.051 0.000 0.938 106 V CB 1.125 32.944 31.823 -0.008 0.000 0.986 106 V HN 0.656 nan 8.190 nan 0.000 0.467 107 K N 5.961 126.365 120.400 0.007 0.000 2.270 107 K HA 0.587 4.907 4.320 0.000 0.000 0.276 107 K C 0.028 176.472 176.600 -0.260 0.000 1.023 107 K CA -0.398 55.855 56.287 -0.056 0.000 0.955 107 K CB 0.616 33.127 32.500 0.018 0.000 0.975 107 K HN 0.862 nan 8.250 nan 0.000 0.471 108 R N 0.311 120.474 120.500 -0.561 0.000 2.781 108 R HA 0.321 4.662 4.340 0.000 0.000 0.268 108 R C -1.174 174.901 176.300 -0.375 0.000 1.047 108 R CA -0.998 54.824 56.100 -0.463 0.000 0.925 108 R CB 0.495 30.491 30.300 -0.506 0.000 1.246 108 R HN 0.605 nan 8.270 nan 0.000 0.456 109 S N 0.209 115.809 115.700 -0.165 0.000 2.585 109 S HA 0.146 4.616 4.470 0.000 0.000 0.273 109 S C -0.278 174.384 174.600 0.102 0.000 1.339 109 S CA -0.666 57.526 58.200 -0.013 0.000 1.028 109 S CB 0.508 63.714 63.200 0.010 0.000 0.906 109 S HN 0.494 nan 8.310 nan 0.000 0.528 110 D N 1.365 121.900 120.400 0.226 0.000 2.449 110 D HA 0.469 5.109 4.640 0.000 0.000 0.236 110 D C -0.093 176.377 176.300 0.284 0.000 1.149 110 D CA 0.739 54.952 54.000 0.354 0.000 0.878 110 D CB 0.688 41.644 40.800 0.259 0.000 1.198 110 D HN 0.881 nan 8.370 nan 0.000 0.446 111 A N 0.939 123.980 122.820 0.369 0.000 2.402 111 A HA 0.649 4.969 4.320 0.000 0.000 0.291 111 A C -0.363 177.378 177.584 0.262 0.000 1.051 111 A CA -0.692 51.501 52.037 0.261 0.000 0.716 111 A CB 1.332 20.465 19.000 0.222 0.000 1.223 111 A HN 0.550 nan 8.150 nan 0.000 0.425 112 A N 3.987 126.913 122.820 0.177 0.000 2.407 112 A HA 0.694 5.014 4.320 0.000 0.000 0.248 112 A C -2.294 175.321 177.584 0.051 0.000 1.082 112 A CA -1.167 50.929 52.037 0.097 0.000 0.785 112 A CB -0.389 18.669 19.000 0.095 0.000 1.020 112 A HN 0.569 nan 8.150 nan 0.000 0.489 113 P HA 0.186 nan 4.420 nan 0.000 0.275 113 P C -0.421 176.912 177.300 0.055 0.000 1.228 113 P CA 0.088 63.219 63.100 0.051 0.000 0.786 113 P CB 0.518 32.126 31.700 -0.152 0.000 0.927 114 T N 2.132 116.747 114.554 0.102 0.000 2.728 114 T HA 0.300 4.650 4.350 0.000 0.000 0.296 114 T C 0.107 174.862 174.700 0.090 0.000 0.940 114 T CA -0.232 61.915 62.100 0.078 0.000 1.013 114 T CB 0.195 69.113 68.868 0.083 0.000 0.912 114 T HN 0.068 nan 8.240 nan 0.000 0.484 115 V N 3.723 123.667 119.914 0.051 0.000 2.435 115 V HA 0.552 4.672 4.120 0.000 0.000 0.290 115 V C 0.042 176.155 176.094 0.032 0.000 1.030 115 V CA -0.664 61.661 62.300 0.042 0.000 0.881 115 V CB 1.813 33.620 31.823 -0.027 0.000 0.983 115 V HN 0.912 nan 8.190 nan 0.000 0.445 116 S N 5.025 120.768 115.700 0.072 0.000 2.521 116 S HA 0.705 5.175 4.470 0.000 0.000 0.295 116 S C -0.639 173.867 174.600 -0.156 0.000 1.098 116 S CA -0.419 57.749 58.200 -0.053 0.000 0.999 116 S CB 1.897 65.163 63.200 0.110 0.000 1.034 116 S HN 0.675 nan 8.310 nan 0.000 0.483 117 I N 2.634 122.998 120.570 -0.343 0.000 2.530 117 I HA 0.643 4.814 4.170 0.000 0.000 0.297 117 I C -1.896 173.906 176.117 -0.525 0.000 1.011 117 I CA -1.087 60.100 61.300 -0.188 0.000 1.107 117 I CB 1.059 39.114 38.000 0.092 0.000 1.285 117 I HN 0.556 nan 8.210 nan 0.000 0.436 118 F N 7.480 127.440 119.950 0.015 0.000 2.536 118 F HA 0.518 5.045 4.527 0.000 0.000 0.322 118 F C -2.191 173.453 175.800 -0.260 0.000 1.144 118 F CA -2.074 55.842 58.000 -0.141 0.000 0.924 118 F CB 1.442 40.366 39.000 -0.126 0.000 1.181 118 F HN 0.254 nan 8.300 nan 0.000 0.438 119 P HA 0.189 nan 4.420 nan 0.000 0.273 119 P C -2.661 174.486 177.300 -0.254 0.000 1.250 119 P CA -1.473 61.278 63.100 -0.582 0.000 0.793 119 P CB -0.100 31.098 31.700 -0.836 0.000 1.011 120 P HA 0.015 nan 4.420 nan 0.000 0.266 120 P C 0.196 177.371 177.300 -0.208 0.000 1.195 120 P CA 0.248 63.159 63.100 -0.316 0.000 0.768 120 P CB 0.023 31.388 31.700 -0.559 0.000 0.838 121 S N 0.980 116.588 115.700 -0.153 0.000 2.579 121 S HA 0.058 4.528 4.470 0.000 0.000 0.275 121 S C 1.470 176.013 174.600 -0.096 0.000 1.345 121 S CA 0.235 58.373 58.200 -0.104 0.000 1.031 121 S CB 0.243 63.391 63.200 -0.087 0.000 0.892 121 S HN 0.489 nan 8.310 nan 0.000 0.529 122 S N 1.497 117.160 115.700 -0.061 0.000 2.382 122 S HA -0.193 4.277 4.470 0.000 0.000 0.228 122 S C 1.458 176.031 174.600 -0.045 0.000 1.027 122 S CA 1.204 59.378 58.200 -0.043 0.000 0.991 122 S CB -0.878 62.308 63.200 -0.022 0.000 0.823 122 S HN 0.850 nan 8.310 nan 0.000 0.469 123 E N 1.142 121.314 120.200 -0.046 0.000 2.097 123 E HA -0.247 4.103 4.350 0.000 0.000 0.196 123 E C 2.376 178.945 176.600 -0.052 0.000 1.000 123 E CA 1.498 57.872 56.400 -0.043 0.000 0.804 123 E CB -0.229 29.446 29.700 -0.042 0.000 0.740 123 E HN 0.727 nan 8.360 nan 0.000 0.454 124 Q N 0.578 120.334 119.800 -0.073 0.000 2.079 124 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 124 Q C 2.295 178.245 176.000 -0.084 0.000 0.974 124 Q CA 0.789 56.542 55.803 -0.084 0.000 0.840 124 Q CB 0.020 28.690 28.738 -0.114 0.000 0.898 124 Q HN 0.286 nan 8.270 nan 0.000 0.430 125 L N 0.608 121.775 121.223 -0.093 0.000 2.079 125 L HA -0.214 4.126 4.340 0.000 0.000 0.210 125 L C 2.717 179.566 176.870 -0.035 0.000 1.081 125 L CA 1.784 56.581 54.840 -0.071 0.000 0.752 125 L CB -0.836 41.190 42.059 -0.056 0.000 0.896 125 L HN 0.463 nan 8.230 nan 0.000 0.433 126 T N -3.707 110.828 114.554 -0.031 0.000 2.833 126 T HA -0.162 4.188 4.350 0.000 0.000 0.269 126 T C 1.898 176.586 174.700 -0.020 0.000 1.054 126 T CA 1.233 63.322 62.100 -0.019 0.000 1.135 126 T CB -0.488 68.369 68.868 -0.017 0.000 0.869 126 T HN 0.455 nan 8.240 nan 0.000 0.466 127 S N 0.570 116.252 115.700 -0.029 0.000 2.561 127 S HA 0.384 4.854 4.470 0.000 0.000 0.225 127 S C 1.934 176.519 174.600 -0.024 0.000 0.977 127 S CA 0.491 58.675 58.200 -0.027 0.000 0.926 127 S CB -0.709 62.471 63.200 -0.034 0.000 0.769 127 S HN 1.353 nan 8.310 nan 0.000 0.533 128 G N -0.257 108.528 108.800 -0.024 0.000 2.176 128 G HA2 -0.025 3.935 3.960 0.000 0.000 0.232 128 G HA3 -0.025 3.935 3.960 0.000 0.000 0.232 128 G C 0.263 175.149 174.900 -0.024 0.000 0.986 128 G CA -0.265 44.826 45.100 -0.015 0.000 0.643 128 G HN 1.128 nan 8.290 nan 0.000 0.522 129 G N -0.832 107.939 108.800 -0.049 0.000 2.454 129 G HA2 0.866 4.826 3.960 0.000 0.000 0.329 129 G HA3 0.866 4.826 3.960 0.000 0.000 0.329 129 G C -0.384 174.440 174.900 -0.127 0.000 1.177 129 G CA -0.070 44.988 45.100 -0.070 0.000 0.951 129 G HN 1.637 nan 8.290 nan 0.000 0.485 130 A N 0.736 123.459 122.820 -0.163 0.000 2.569 130 A HA 0.686 5.007 4.320 0.000 0.000 0.282 130 A C -0.257 177.159 177.584 -0.279 0.000 1.165 130 A CA -0.459 51.387 52.037 -0.318 0.000 0.747 130 A CB 1.059 19.789 19.000 -0.451 0.000 1.215 130 A HN 0.662 nan 8.150 nan 0.000 0.431 131 S N 1.033 116.577 115.700 -0.259 0.000 2.442 131 S HA 0.561 5.031 4.470 0.000 0.000 0.297 131 S C -0.046 174.416 174.600 -0.230 0.000 1.131 131 S CA -0.475 57.591 58.200 -0.222 0.000 1.092 131 S CB 1.399 64.498 63.200 -0.168 0.000 0.998 131 S HN 0.594 nan 8.310 nan 0.000 0.478 132 V N 4.121 123.896 119.914 -0.232 0.000 2.394 132 V HA 0.494 4.614 4.120 0.000 0.000 0.282 132 V C -0.185 175.903 176.094 -0.009 0.000 1.031 132 V CA -0.603 61.642 62.300 -0.093 0.000 0.881 132 V CB 1.442 33.232 31.823 -0.054 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.451 133 V N 3.694 123.701 119.914 0.154 0.000 2.555 133 V HA 0.475 4.595 4.120 0.000 0.000 0.302 133 V C -0.363 175.870 176.094 0.233 0.000 1.038 133 V CA -0.517 61.834 62.300 0.084 0.000 0.887 133 V CB 1.945 33.635 31.823 -0.221 0.000 0.991 133 V HN 0.997 nan 8.190 nan 0.000 0.434 134 c N 5.878 124.582 118.600 0.175 0.000 2.364 134 c HA 0.737 5.307 4.570 0.000 0.000 0.324 134 c C -0.809 173.270 174.090 -0.019 0.000 1.234 134 c CA -0.649 55.714 56.329 0.057 0.000 1.417 134 c CB -0.233 42.240 42.510 -0.061 0.000 2.101 134 c HN 0.667 nan 8.230 nan 0.000 0.466 135 F N 5.644 125.724 119.950 0.216 0.000 2.421 135 F HA 0.696 5.223 4.527 0.000 0.000 0.337 135 F C -0.013 175.855 175.800 0.114 0.000 1.105 135 F CA -0.925 57.176 58.000 0.169 0.000 1.049 135 F CB 1.353 40.486 39.000 0.222 0.000 1.139 135 F HN 0.282 nan 8.300 nan 0.000 0.479 136 L N 3.933 125.359 121.223 0.339 0.000 2.401 136 L HA 0.373 4.713 4.340 0.000 0.000 0.263 136 L C -0.664 176.449 176.870 0.405 0.000 1.004 136 L CA -0.169 54.818 54.840 0.244 0.000 0.881 136 L CB 0.989 43.102 42.059 0.089 0.000 1.219 136 L HN 0.525 nan 8.230 nan 0.000 0.441 137 N N 2.019 120.905 118.700 0.309 0.000 2.405 137 N HA 0.437 5.177 4.740 0.000 0.000 0.299 137 N C -0.562 175.078 175.510 0.217 0.000 1.075 137 N CA -0.915 52.271 53.050 0.228 0.000 0.884 137 N CB 0.926 39.478 38.487 0.109 0.000 1.194 137 N HN 0.501 nan 8.380 nan 0.000 0.491 138 N N 0.505 119.248 118.700 0.072 0.000 2.726 138 N HA -0.192 4.548 4.740 0.000 0.000 0.253 138 N C -1.544 174.027 175.510 0.101 0.000 1.059 138 N CA 0.614 53.674 53.050 0.015 0.000 0.701 138 N CB -1.353 37.155 38.487 0.035 0.000 0.899 138 N HN 0.401 nan 8.380 nan 0.000 0.548 139 F N -1.934 118.077 119.950 0.101 0.000 2.575 139 F HA 0.857 5.384 4.527 0.000 0.000 0.330 139 F C -0.328 175.653 175.800 0.301 0.000 1.056 139 F CA -1.449 56.593 58.000 0.068 0.000 0.964 139 F CB 1.307 40.170 39.000 -0.228 0.000 1.258 139 F HN 0.012 nan 8.300 nan 0.000 0.484 140 Y N 1.896 122.472 120.300 0.459 0.000 2.424 140 Y HA 0.470 5.020 4.550 0.000 0.000 0.323 140 Y C -2.983 173.242 175.900 0.542 0.000 1.174 140 Y CA -2.152 56.225 58.100 0.462 0.000 1.060 140 Y CB 2.347 40.967 38.460 0.266 0.000 1.314 140 Y HN 0.517 nan 8.280 nan 0.000 0.439 141 P HA 0.149 nan 4.420 nan 0.000 0.279 141 P C -0.370 176.861 177.300 -0.114 0.000 1.282 141 P CA -0.175 62.422 63.100 -0.838 0.000 0.788 141 P CB 0.989 32.353 31.700 -0.559 0.000 1.139 142 K N -0.821 119.338 120.400 -0.401 0.000 2.365 142 K HA 0.017 4.337 4.320 0.000 0.000 0.199 142 K C -0.138 176.497 176.600 0.058 0.000 1.045 142 K CA 0.712 56.772 56.287 -0.378 0.000 0.962 142 K CB -0.424 31.346 32.500 -1.215 0.000 0.759 142 K HN 0.293 nan 8.250 nan 0.000 0.469 143 D N 1.965 122.351 120.400 -0.024 0.000 2.371 143 D HA 0.175 4.816 4.640 0.000 0.000 0.256 143 D C -0.412 175.937 176.300 0.082 0.000 1.193 143 D CA 0.412 54.405 54.000 -0.012 0.000 0.881 143 D CB 1.130 41.879 40.800 -0.084 0.000 1.143 143 D HN 0.224 nan 8.370 nan 0.000 0.473 144 I N 1.746 122.363 120.570 0.078 0.000 2.841 144 I HA 0.200 4.370 4.170 0.000 0.000 0.298 144 I C -1.651 174.497 176.117 0.051 0.000 1.304 144 I CA -0.756 60.560 61.300 0.027 0.000 1.019 144 I CB 2.273 40.129 38.000 -0.239 0.000 1.282 144 I HN 0.119 nan 8.210 nan 0.000 0.432 145 N N 5.347 124.053 118.700 0.011 0.000 2.346 145 N HA 0.529 5.270 4.740 0.000 0.000 0.289 145 N C -1.455 174.049 175.510 -0.009 0.000 1.027 145 N CA -0.345 52.725 53.050 0.033 0.000 0.864 145 N CB 2.796 41.294 38.487 0.018 0.000 1.370 145 N HN 0.202 nan 8.380 nan 0.000 0.481 146 V N 1.726 121.647 119.914 0.011 0.000 2.555 146 V HA 0.468 4.588 4.120 0.000 0.000 0.302 146 V C -0.028 176.038 176.094 -0.047 0.000 1.038 146 V CA -0.655 61.603 62.300 -0.070 0.000 0.887 146 V CB 2.176 33.944 31.823 -0.092 0.000 0.991 146 V HN 0.531 nan 8.190 nan 0.000 0.434 147 K N 2.677 122.994 120.400 -0.138 0.000 2.427 147 K HA 0.507 4.827 4.320 0.000 0.000 0.252 147 K C -1.960 174.525 176.600 -0.192 0.000 0.931 147 K CA -0.542 55.709 56.287 -0.060 0.000 0.793 147 K CB 1.715 34.191 32.500 -0.041 0.000 1.211 147 K HN 0.608 nan 8.250 nan 0.000 0.426 148 W N 3.237 124.533 121.300 -0.006 0.000 2.469 148 W HA 0.440 5.100 4.660 0.000 0.000 0.320 148 W C -0.297 176.198 176.519 -0.040 0.000 1.086 148 W CA -0.430 56.910 57.345 -0.009 0.000 1.211 148 W CB 1.466 30.933 29.460 0.012 0.000 1.298 148 W HN 0.214 nan 8.180 nan 0.000 0.525 149 K N 4.140 124.641 120.400 0.167 0.000 2.378 149 K HA 0.625 4.946 4.320 0.000 0.000 0.252 149 K C -1.055 175.517 176.600 -0.047 0.000 0.931 149 K CA -0.891 55.413 56.287 0.027 0.000 0.794 149 K CB 2.323 34.799 32.500 -0.039 0.000 1.181 149 K HN 0.353 nan 8.250 nan 0.000 0.425 150 I N 2.509 122.971 120.570 -0.181 0.000 2.418 150 I HA 0.103 4.273 4.170 0.000 0.000 0.287 150 I C -0.639 175.249 176.117 -0.382 0.000 1.008 150 I CA -0.537 60.499 61.300 -0.440 0.000 1.104 150 I CB 1.707 39.364 38.000 -0.572 0.000 1.264 150 I HN 0.669 nan 8.210 nan 0.000 0.438 151 D N 5.387 125.569 120.400 -0.363 0.000 2.701 151 D HA -0.202 4.439 4.640 0.000 0.000 0.235 151 D C 1.170 177.384 176.300 -0.144 0.000 1.155 151 D CA 1.766 55.641 54.000 -0.209 0.000 0.649 151 D CB -0.870 39.846 40.800 -0.139 0.000 1.050 151 D HN 1.145 nan 8.370 nan 0.000 0.425 152 G N -1.650 107.067 108.800 -0.138 0.000 2.179 152 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 152 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 152 G C 0.393 175.247 174.900 -0.077 0.000 0.977 152 G CA 0.526 45.570 45.100 -0.093 0.000 0.641 152 G HN 0.586 nan 8.290 nan 0.000 0.533 153 S N 0.195 115.839 115.700 -0.094 0.000 2.475 153 S HA 0.508 4.979 4.470 0.000 0.000 0.298 153 S C 0.069 174.636 174.600 -0.054 0.000 1.119 153 S CA -0.526 57.632 58.200 -0.069 0.000 1.085 153 S CB 2.041 65.196 63.200 -0.076 0.000 1.028 153 S HN 0.490 nan 8.310 nan 0.000 0.489 154 E N 1.548 121.734 120.200 -0.023 0.000 2.452 154 E HA 0.046 4.396 4.350 0.000 0.000 0.261 154 E C -0.110 176.499 176.600 0.015 0.000 0.987 154 E CA 0.024 56.431 56.400 0.011 0.000 0.926 154 E CB 0.451 30.161 29.700 0.017 0.000 0.934 154 E HN 0.335 nan 8.360 nan 0.000 0.452 155 R N 3.190 123.727 120.500 0.061 0.000 2.476 155 R HA 0.162 4.502 4.340 0.000 0.000 0.305 155 R C -0.285 176.066 176.300 0.086 0.000 0.965 155 R CA -0.092 56.036 56.100 0.046 0.000 0.867 155 R CB 1.109 31.421 30.300 0.020 0.000 1.176 155 R HN 0.650 nan 8.270 nan 0.000 0.447 156 Q N 1.941 121.772 119.800 0.052 0.000 2.431 156 Q HA 0.128 4.469 4.340 0.000 0.000 0.244 156 Q C -0.356 175.662 176.000 0.029 0.000 0.880 156 Q CA 0.218 56.058 55.803 0.063 0.000 0.954 156 Q CB 0.516 29.290 28.738 0.059 0.000 1.105 156 Q HN 0.785 nan 8.270 nan 0.000 0.558 157 N N -0.768 117.938 118.700 0.009 0.000 2.513 157 N HA 0.284 5.024 4.740 0.000 0.000 0.268 157 N C 0.680 176.169 175.510 -0.035 0.000 1.180 157 N CA 0.675 53.723 53.050 -0.004 0.000 0.948 157 N CB 0.953 39.441 38.487 0.001 0.000 1.083 157 N HN 0.146 nan 8.380 nan 0.000 0.455 158 G N -0.088 108.689 108.800 -0.039 0.000 2.157 158 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 158 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 158 G C -0.257 174.571 174.900 -0.119 0.000 0.979 158 G CA 0.157 45.214 45.100 -0.072 0.000 0.650 158 G HN 0.588 nan 8.290 nan 0.000 0.529 159 V N 1.386 121.246 119.914 -0.089 0.000 2.439 159 V HA 0.706 4.826 4.120 0.000 0.000 0.282 159 V C 0.555 176.634 176.094 -0.025 0.000 1.039 159 V CA -0.409 61.832 62.300 -0.098 0.000 0.913 159 V CB 1.678 33.500 31.823 -0.001 0.000 0.983 159 V HN 0.298 nan 8.190 nan 0.000 0.460 160 L N 5.194 126.395 121.223 -0.037 0.000 2.381 160 L HA 0.599 4.939 4.340 0.000 0.000 0.274 160 L C -0.611 176.222 176.870 -0.060 0.000 0.988 160 L CA -0.545 54.281 54.840 -0.024 0.000 0.824 160 L CB 2.128 44.169 42.059 -0.030 0.000 1.263 160 L HN 0.577 nan 8.230 nan 0.000 0.410 161 N N 1.316 119.932 118.700 -0.140 0.000 2.370 161 N HA 0.551 5.291 4.740 0.000 0.000 0.303 161 N C -1.075 174.065 175.510 -0.617 0.000 1.103 161 N CA -0.426 52.362 53.050 -0.437 0.000 0.848 161 N CB 2.361 40.448 38.487 -0.666 0.000 1.235 161 N HN 0.425 nan 8.380 nan 0.000 0.496 162 S N 0.493 115.779 115.700 -0.690 0.000 2.540 162 S HA 0.657 5.127 4.470 0.000 0.000 0.275 162 S C -1.791 172.557 174.600 -0.421 0.000 1.123 162 S CA -0.726 57.246 58.200 -0.379 0.000 0.907 162 S CB 0.820 63.976 63.200 -0.074 0.000 1.081 162 S HN 0.414 nan 8.310 nan 0.000 0.476 163 W N 2.934 124.318 121.300 0.141 0.000 2.736 163 W HA 0.350 5.010 4.660 0.000 0.000 0.335 163 W C 0.368 176.969 176.519 0.137 0.000 1.059 163 W CA -0.773 56.669 57.345 0.162 0.000 1.226 163 W CB 1.633 31.186 29.460 0.155 0.000 1.416 163 W HN 0.794 nan 8.180 nan 0.000 0.505 164 T N -1.132 113.618 114.554 0.328 0.000 2.849 164 T HA 0.205 4.555 4.350 0.000 0.000 0.284 164 T C 0.087 174.951 174.700 0.274 0.000 1.004 164 T CA -0.530 61.702 62.100 0.219 0.000 1.021 164 T CB 1.442 70.375 68.868 0.108 0.000 1.013 164 T HN 0.156 nan 8.240 nan 0.000 0.527 165 D N 0.315 120.821 120.400 0.177 0.000 2.398 165 D HA 0.150 4.790 4.640 0.000 0.000 0.247 165 D C 0.339 176.644 176.300 0.009 0.000 1.227 165 D CA -0.386 53.715 54.000 0.168 0.000 0.980 165 D CB 0.381 41.241 40.800 0.100 0.000 1.106 165 D HN 0.697 nan 8.370 nan 0.000 0.493 166 Q N 0.724 120.449 119.800 -0.125 0.000 2.300 166 Q HA -0.041 4.299 4.340 0.000 0.000 0.280 166 Q C -0.240 175.595 176.000 -0.275 0.000 1.033 166 Q CA 0.083 55.561 55.803 -0.542 0.000 0.903 166 Q CB 0.580 29.058 28.738 -0.433 0.000 1.195 166 Q HN 0.313 nan 8.270 nan 0.000 0.386 167 D N 1.721 121.940 120.400 -0.301 0.000 2.390 167 D HA -0.034 4.606 4.640 0.000 0.000 0.249 167 D C 0.491 176.713 176.300 -0.131 0.000 1.144 167 D CA 0.249 54.148 54.000 -0.169 0.000 0.880 167 D CB 1.035 41.740 40.800 -0.158 0.000 1.182 167 D HN 0.719 nan 8.370 nan 0.000 0.451 168 S N 3.841 119.491 115.700 -0.083 0.000 2.489 168 S HA -0.063 4.407 4.470 0.000 0.000 0.228 168 S C 1.393 175.958 174.600 -0.059 0.000 0.995 168 S CA 0.291 58.454 58.200 -0.061 0.000 0.934 168 S CB 0.293 63.470 63.200 -0.038 0.000 0.771 168 S HN 0.378 nan 8.310 nan 0.000 0.522 169 K N 1.975 122.337 120.400 -0.063 0.000 2.099 169 K HA 0.062 4.383 4.320 0.000 0.000 0.203 169 K C 1.144 177.706 176.600 -0.063 0.000 1.047 169 K CA 1.579 57.834 56.287 -0.054 0.000 0.963 169 K CB -0.377 32.095 32.500 -0.046 0.000 0.759 169 K HN 0.686 nan 8.250 nan 0.000 0.451 170 D N -1.707 118.645 120.400 -0.080 0.000 2.500 170 D HA 0.107 4.747 4.640 0.000 0.000 0.217 170 D C -0.184 176.047 176.300 -0.116 0.000 1.159 170 D CA -0.035 53.916 54.000 -0.083 0.000 0.828 170 D CB 0.489 41.251 40.800 -0.063 0.000 1.039 170 D HN -0.121 nan 8.370 nan 0.000 0.512 171 S N -0.847 114.765 115.700 -0.147 0.000 3.261 171 S HA -0.186 4.285 4.470 0.000 0.000 0.287 171 S C 0.647 175.115 174.600 -0.220 0.000 1.281 171 S CA 1.153 59.239 58.200 -0.191 0.000 1.053 171 S CB -2.474 60.614 63.200 -0.186 0.000 1.251 171 S HN 0.864 nan 8.310 nan 0.000 0.659 172 T N -1.131 113.298 114.554 -0.207 0.000 2.862 172 T HA 0.714 5.064 4.350 0.000 0.000 0.276 172 T C -0.228 174.180 174.700 -0.488 0.000 0.974 172 T CA -0.497 61.496 62.100 -0.178 0.000 0.966 172 T CB 0.850 69.664 68.868 -0.091 0.000 1.072 172 T HN 0.188 nan 8.240 nan 0.000 0.538 173 Y N -0.771 119.309 120.300 -0.367 0.000 2.549 173 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 173 Y C 0.507 175.914 175.900 -0.822 0.000 1.053 173 Y CA -0.810 56.970 58.100 -0.533 0.000 1.105 173 Y CB 2.625 40.720 38.460 -0.609 0.000 1.258 173 Y HN 0.788 nan 8.280 nan 0.000 0.478 174 S N 2.428 118.018 115.700 -0.184 0.000 2.627 174 S HA 0.723 5.193 4.470 0.000 0.000 0.283 174 S C -1.361 173.405 174.600 0.276 0.000 1.127 174 S CA -0.924 57.298 58.200 0.037 0.000 0.863 174 S CB 2.143 65.364 63.200 0.035 0.000 1.121 174 S HN 0.658 nan 8.310 nan 0.000 0.479 175 M N 1.568 121.391 119.600 0.371 0.000 2.470 175 M HA 0.595 5.075 4.480 0.000 0.000 0.285 175 M C -1.637 174.768 176.300 0.175 0.000 1.213 175 M CA -0.311 55.101 55.300 0.187 0.000 0.901 175 M CB 2.162 34.886 32.600 0.207 0.000 1.718 175 M HN 0.631 nan 8.290 nan 0.000 0.469 176 S N 1.416 117.145 115.700 0.049 0.000 2.503 176 S HA 0.730 5.200 4.470 0.000 0.000 0.301 176 S C -1.427 173.159 174.600 -0.022 0.000 1.087 176 S CA -0.441 57.852 58.200 0.154 0.000 1.042 176 S CB 1.767 65.090 63.200 0.204 0.000 1.043 176 S HN 0.685 nan 8.310 nan 0.000 0.489 177 S N 2.715 118.451 115.700 0.060 0.000 2.647 177 S HA 0.672 5.142 4.470 0.000 0.000 0.300 177 S C -1.184 173.576 174.600 0.266 0.000 1.129 177 S CA -0.405 57.890 58.200 0.157 0.000 1.029 177 S CB 1.184 64.549 63.200 0.275 0.000 1.007 177 S HN 0.704 nan 8.310 nan 0.000 0.484 178 T N 4.964 119.572 114.554 0.090 0.000 2.812 178 T HA 0.479 4.830 4.350 0.000 0.000 0.282 178 T C -1.053 173.479 174.700 -0.279 0.000 0.990 178 T CA -0.427 61.633 62.100 -0.067 0.000 0.960 178 T CB 1.161 69.976 68.868 -0.087 0.000 0.948 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 3.919 124.775 121.223 -0.611 0.000 2.265 179 L HA 0.604 4.944 4.340 0.000 0.000 0.289 179 L C -0.330 176.303 176.870 -0.395 0.000 1.033 179 L CA 0.168 54.577 54.840 -0.719 0.000 0.814 179 L CB 1.015 42.245 42.059 -1.381 0.000 1.203 179 L HN 0.576 nan 8.230 nan 0.000 0.423 180 T N 6.576 120.982 114.554 -0.247 0.000 2.779 180 T HA 0.668 5.019 4.350 0.000 0.000 0.280 180 T C -0.238 174.400 174.700 -0.105 0.000 0.987 180 T CA -0.303 61.700 62.100 -0.161 0.000 0.966 180 T CB 0.829 69.625 68.868 -0.120 0.000 0.933 180 T HN 0.467 nan 8.240 nan 0.000 0.442 181 L N 1.888 123.069 121.223 -0.070 0.000 2.283 181 L HA 0.647 4.988 4.340 0.000 0.000 0.259 181 L C 0.920 177.793 176.870 0.005 0.000 1.027 181 L CA -1.380 53.465 54.840 0.008 0.000 0.828 181 L CB 1.885 44.007 42.059 0.105 0.000 1.380 181 L HN 0.633 nan 8.230 nan 0.000 0.425 182 T N -3.132 111.445 114.554 0.039 0.000 2.860 182 T HA 0.097 4.447 4.350 0.000 0.000 0.299 182 T C 0.837 175.581 174.700 0.073 0.000 1.045 182 T CA -0.507 61.614 62.100 0.034 0.000 1.071 182 T CB 1.259 70.148 68.868 0.036 0.000 0.985 182 T HN 0.740 nan 8.240 nan 0.000 0.537 183 K N 0.495 120.926 120.400 0.052 0.000 2.103 183 K HA -0.190 4.130 4.320 0.000 0.000 0.207 183 K C 1.308 177.997 176.600 0.147 0.000 1.048 183 K CA 1.762 58.108 56.287 0.098 0.000 0.930 183 K CB -0.266 32.264 32.500 0.051 0.000 0.716 183 K HN 0.621 nan 8.250 nan 0.000 0.444 184 D N 0.670 121.123 120.400 0.088 0.000 2.097 184 D HA -0.171 4.469 4.640 0.000 0.000 0.197 184 D C 1.863 178.201 176.300 0.063 0.000 0.984 184 D CA 1.247 55.285 54.000 0.062 0.000 0.826 184 D CB -0.100 40.720 40.800 0.034 0.000 0.973 184 D HN 0.379 nan 8.370 nan 0.000 0.460 185 E N -0.055 120.202 120.200 0.095 0.000 2.077 185 E HA -0.231 4.119 4.350 0.000 0.000 0.193 185 E C 2.114 178.847 176.600 0.220 0.000 0.989 185 E CA 0.859 57.334 56.400 0.126 0.000 0.800 185 E CB -0.501 29.296 29.700 0.161 0.000 0.746 185 E HN 0.313 nan 8.360 nan 0.000 0.452 186 Y N 1.359 121.745 120.300 0.143 0.000 2.193 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 186 Y C 1.609 177.631 175.900 0.204 0.000 1.166 186 Y CA 2.271 60.495 58.100 0.207 0.000 1.181 186 Y CB -0.070 38.424 38.460 0.056 0.000 0.976 186 Y HN 0.155 nan 8.280 nan 0.000 0.520 187 E N -0.575 119.643 120.200 0.031 0.000 2.481 187 E HA -0.036 4.314 4.350 0.000 0.000 0.195 187 E C 1.725 178.245 176.600 -0.133 0.000 1.047 187 E CA 0.063 56.416 56.400 -0.079 0.000 0.867 187 E CB 0.047 29.762 29.700 0.025 0.000 0.858 187 E HN 0.480 nan 8.360 nan 0.000 0.513 188 R N 0.356 120.727 120.500 -0.216 0.000 2.310 188 R HA 0.092 4.432 4.340 0.000 0.000 0.202 188 R C 0.213 176.144 176.300 -0.615 0.000 0.933 188 R CA 0.369 56.234 56.100 -0.393 0.000 1.054 188 R CB 0.287 30.315 30.300 -0.454 0.000 0.985 188 R HN 0.162 nan 8.270 nan 0.000 0.489 189 H N -1.174 117.854 119.070 -0.070 0.000 2.797 189 H HA 0.274 4.830 4.556 0.000 0.000 0.372 189 H C 0.088 175.320 175.328 -0.159 0.000 1.168 189 H CA -0.724 55.231 56.048 -0.156 0.000 1.163 189 H CB 1.658 31.250 29.762 -0.283 0.000 1.778 189 H HN -0.064 nan 8.280 nan 0.000 0.551 190 N N -0.254 118.397 118.700 -0.080 0.000 2.591 190 N HA -0.022 4.718 4.740 0.000 0.000 0.200 190 N C 0.108 175.541 175.510 -0.128 0.000 1.040 190 N CA 0.100 53.113 53.050 -0.062 0.000 0.911 190 N CB 0.648 39.105 38.487 -0.050 0.000 1.259 190 N HN 0.199 nan 8.380 nan 0.000 0.438 191 S N -0.164 115.353 115.700 -0.305 0.000 2.451 191 S HA 0.430 4.900 4.470 0.000 0.000 0.301 191 S C -1.617 172.605 174.600 -0.629 0.000 1.116 191 S CA -0.540 57.465 58.200 -0.325 0.000 1.093 191 S CB 0.274 63.351 63.200 -0.205 0.000 1.017 191 S HN 0.123 nan 8.310 nan 0.000 0.482 192 Y N 2.086 122.098 120.300 -0.480 0.000 2.350 192 Y HA 0.444 4.995 4.550 0.000 0.000 0.338 192 Y C 0.400 176.148 175.900 -0.254 0.000 0.961 192 Y CA -0.636 57.240 58.100 -0.372 0.000 1.100 192 Y CB 2.361 40.453 38.460 -0.614 0.000 1.179 192 Y HN 0.463 nan 8.280 nan 0.000 0.454 193 T N 2.600 117.181 114.554 0.044 0.000 2.879 193 T HA 0.247 4.597 4.350 0.000 0.000 0.290 193 T C -1.251 173.323 174.700 -0.209 0.000 0.993 193 T CA -0.535 61.527 62.100 -0.063 0.000 0.975 193 T CB 0.961 69.774 68.868 -0.092 0.000 0.981 193 T HN 0.731 nan 8.240 nan 0.000 0.439 194 c N 4.331 122.668 118.600 -0.438 0.000 2.273 194 c HA 0.538 5.109 4.570 0.000 0.000 0.328 194 c C -0.094 173.741 174.090 -0.425 0.000 1.275 194 c CA -0.373 55.466 56.329 -0.815 0.000 1.704 194 c CB -0.905 41.118 42.510 -0.811 0.000 2.326 194 c HN 0.874 nan 8.230 nan 0.000 0.517 195 E N 3.889 123.864 120.200 -0.375 0.000 2.199 195 E HA 0.589 4.939 4.350 0.000 0.000 0.265 195 E C -0.806 175.677 176.600 -0.194 0.000 0.882 195 E CA -0.275 55.995 56.400 -0.215 0.000 0.759 195 E CB 1.917 31.528 29.700 -0.148 0.000 1.148 195 E HN 0.805 nan 8.360 nan 0.000 0.412 196 A N 2.707 125.436 122.820 -0.152 0.000 2.318 196 A HA 0.525 4.845 4.320 0.000 0.000 0.317 196 A C -0.351 177.184 177.584 -0.081 0.000 1.159 196 A CA -0.578 51.378 52.037 -0.136 0.000 0.799 196 A CB 1.158 20.058 19.000 -0.166 0.000 1.194 196 A HN 0.458 nan 8.150 nan 0.000 0.479 197 T N 2.342 116.863 114.554 -0.056 0.000 2.771 197 T HA 0.567 4.917 4.350 0.000 0.000 0.281 197 T C -0.733 173.979 174.700 0.019 0.000 0.982 197 T CA 0.163 62.251 62.100 -0.020 0.000 0.978 197 T CB 0.391 69.244 68.868 -0.025 0.000 0.930 197 T HN 0.780 nan 8.240 nan 0.000 0.447 198 H N 1.142 120.156 119.070 -0.094 0.000 2.961 198 H HA 0.359 4.915 4.556 0.000 0.000 0.371 198 H C 0.940 176.242 175.328 -0.044 0.000 1.190 198 H CA -0.993 54.998 56.048 -0.096 0.000 1.138 198 H CB 1.464 31.144 29.762 -0.136 0.000 1.816 198 H HN 0.494 nan 8.280 nan 0.000 0.551 199 K N 0.458 120.510 120.400 -0.579 0.000 2.280 199 K HA -0.128 4.192 4.320 0.000 0.000 0.202 199 K C 0.999 177.516 176.600 -0.138 0.000 1.047 199 K CA 1.958 58.057 56.287 -0.313 0.000 0.942 199 K CB -0.128 32.175 32.500 -0.329 0.000 0.739 199 K HN 0.589 nan 8.250 nan 0.000 0.457 200 T N -1.732 112.807 114.554 -0.024 0.000 3.035 200 T HA -0.048 4.302 4.350 0.000 0.000 0.268 200 T C 0.993 175.747 174.700 0.090 0.000 1.109 200 T CA 0.351 62.529 62.100 0.130 0.000 1.119 200 T CB -0.237 68.821 68.868 0.315 0.000 0.900 200 T HN 0.349 nan 8.240 nan 0.000 0.503 201 S N 0.430 116.172 115.700 0.070 0.000 2.599 201 S HA 0.500 4.971 4.470 0.000 0.000 0.287 201 S C 1.011 175.618 174.600 0.012 0.000 1.105 201 S CA -0.105 58.117 58.200 0.037 0.000 0.899 201 S CB 1.702 64.925 63.200 0.038 0.000 1.100 201 S HN 0.287 nan 8.310 nan 0.000 0.482 202 T N -0.966 113.592 114.554 0.006 0.000 3.023 202 T HA 0.182 4.532 4.350 0.000 0.000 0.266 202 T C 0.714 175.411 174.700 -0.006 0.000 1.093 202 T CA 0.787 62.886 62.100 -0.003 0.000 1.129 202 T CB -0.212 68.656 68.868 -0.001 0.000 0.899 202 T HN 0.506 nan 8.240 nan 0.000 0.491 203 S N 1.733 117.431 115.700 -0.003 0.000 2.568 203 S HA 0.628 5.098 4.470 0.000 0.000 0.293 203 S C -2.797 171.796 174.600 -0.012 0.000 1.089 203 S CA -1.727 56.467 58.200 -0.009 0.000 0.945 203 S CB 1.743 64.937 63.200 -0.009 0.000 1.077 203 S HN 0.163 nan 8.310 nan 0.000 0.485 204 P HA 0.194 nan 4.420 nan 0.000 0.269 204 P C -0.768 176.511 177.300 -0.036 0.000 1.209 204 P CA -0.047 63.033 63.100 -0.033 0.000 0.776 204 P CB 0.222 31.894 31.700 -0.047 0.000 0.876 205 I N 1.891 122.434 120.570 -0.046 0.000 2.371 205 I HA 0.162 4.332 4.170 0.000 0.000 0.290 205 I C 0.104 176.176 176.117 -0.076 0.000 1.028 205 I CA -0.532 60.738 61.300 -0.050 0.000 1.345 205 I CB 0.926 38.895 38.000 -0.052 0.000 1.407 205 I HN -0.019 nan 8.210 nan 0.000 0.501 206 V N 7.241 127.115 119.914 -0.066 0.000 2.444 206 V HA 0.426 4.546 4.120 0.000 0.000 0.294 206 V C -0.076 175.976 176.094 -0.069 0.000 1.022 206 V CA -0.825 61.426 62.300 -0.081 0.000 0.850 206 V CB 1.794 33.577 31.823 -0.066 0.000 0.992 206 V HN 0.575 nan 8.190 nan 0.000 0.426 207 K N 3.106 123.452 120.400 -0.089 0.000 2.324 207 K HA 0.810 5.131 4.320 0.000 0.000 0.253 207 K C -0.419 176.160 176.600 -0.035 0.000 0.932 207 K CA -0.282 55.973 56.287 -0.053 0.000 0.799 207 K CB 2.385 34.848 32.500 -0.061 0.000 1.154 207 K HN 0.916 nan 8.250 nan 0.000 0.425 208 S N 1.118 116.830 115.700 0.020 0.000 2.671 208 S HA 0.823 5.293 4.470 0.000 0.000 0.277 208 S C -0.932 173.769 174.600 0.168 0.000 1.165 208 S CA -0.916 57.305 58.200 0.034 0.000 0.822 208 S CB 1.267 64.438 63.200 -0.048 0.000 1.150 208 S HN 0.480 nan 8.310 nan 0.000 0.479 209 F N -0.978 119.040 119.950 0.113 0.000 2.645 209 F HA 0.751 5.278 4.527 0.000 0.000 0.310 209 F C -1.291 174.602 175.800 0.155 0.000 1.102 209 F CA -1.083 56.981 58.000 0.107 0.000 0.952 209 F CB 0.950 40.010 39.000 0.100 0.000 1.326 209 F HN 0.465 nan 8.300 nan 0.000 0.456 210 N N 1.939 120.792 118.700 0.255 0.000 2.438 210 N HA 0.297 5.037 4.740 0.000 0.000 0.282 210 N C 0.755 176.484 175.510 0.365 0.000 1.037 210 N CA -0.605 52.553 53.050 0.179 0.000 0.942 210 N CB 2.128 40.674 38.487 0.098 0.000 1.136 210 N HN 0.866 nan 8.380 nan 0.000 0.481 211 R N 2.407 123.106 120.500 0.332 0.000 2.091 211 R HA -0.063 4.277 4.340 0.000 0.000 0.238 211 R C -0.257 176.160 176.300 0.195 0.000 1.136 211 R CA 1.454 57.752 56.100 0.330 0.000 0.959 211 R CB 0.012 30.379 30.300 0.112 0.000 0.856 211 R HN 0.515 nan 8.270 nan 0.000 0.437 212 N N 1.090 119.866 118.700 0.126 0.000 3.259 212 N HA 0.073 4.813 4.740 0.000 0.000 0.308 212 N C -1.159 174.404 175.510 0.089 0.000 1.334 212 N CA 0.142 53.243 53.050 0.085 0.000 1.202 212 N CB 0.609 39.126 38.487 0.049 0.000 1.485 212 N HN 0.278 nan 8.380 nan 0.000 0.549 213 E N -0.777 119.491 120.200 0.114 0.000 2.425 213 E HA 0.557 4.907 4.350 0.000 0.000 0.272 213 E C -1.458 175.196 176.600 0.091 0.000 1.061 213 E CA -0.866 55.592 56.400 0.096 0.000 0.877 213 E CB 1.923 31.689 29.700 0.110 0.000 1.590 213 E HN 0.135 nan 8.360 nan 0.000 0.462 214 C N 0.000 119.341 119.300 0.068 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.044 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568