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 2dtj_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVLTGVATDK SEAKVTVLGI SDKPGEAAKV FRALADAEIN IDMVLQNVSS DATA SEQUENCE VEDGTTDITF TCPRSDGRRA MEILKKLQVQ GNWTNVLYDD QVGKVSLVGA DATA SEQUENCE GMKSHPGVTA EFMEALRDVN VNIELISTSE IRISVLIRED DLDAAARALH DATA SEQUENCE EQFQLGGEDE AVVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.531 177.584 -0.088 0.000 1.274 4 A CA 0.000 51.884 52.037 -0.255 0.000 0.836 4 A CB 0.000 18.757 19.000 -0.405 0.000 0.831 5 V N 3.815 123.696 119.914 -0.056 0.000 2.524 5 V HA 0.496 4.615 4.120 -0.002 0.000 0.297 5 V C -0.810 175.260 176.094 -0.039 0.000 1.035 5 V CA -0.670 61.619 62.300 -0.018 0.000 0.867 5 V CB 1.549 33.365 31.823 -0.011 0.000 1.004 5 V HN 0.770 nan 8.190 nan 0.000 0.426 6 L N 4.476 125.685 121.223 -0.023 0.000 2.307 6 L HA 0.550 4.889 4.340 -0.002 0.000 0.282 6 L C 1.288 178.136 176.870 -0.036 0.000 1.051 6 L CA 0.298 55.094 54.840 -0.073 0.000 0.804 6 L CB 1.427 43.424 42.059 -0.103 0.000 1.197 6 L HN 0.890 nan 8.230 nan 0.000 0.431 7 T N -1.796 112.726 114.554 -0.053 0.000 2.971 7 T HA 0.507 4.856 4.350 -0.002 0.000 0.252 7 T C 0.621 175.307 174.700 -0.023 0.000 1.022 7 T CA 0.312 62.396 62.100 -0.026 0.000 0.980 7 T CB 0.851 69.705 68.868 -0.023 0.000 1.044 7 T HN 0.753 nan 8.240 nan 0.000 0.501 8 G N 0.097 108.866 108.800 -0.052 0.000 2.356 8 G HA2 0.474 4.433 3.960 -0.002 0.000 0.294 8 G HA3 0.474 4.433 3.960 -0.002 0.000 0.294 8 G C -2.221 172.622 174.900 -0.096 0.000 1.423 8 G CA -0.571 44.501 45.100 -0.048 0.000 0.806 8 G HN 0.255 nan 8.290 nan 0.000 0.527 9 V N 0.560 120.405 119.914 -0.114 0.000 2.407 9 V HA 0.755 4.874 4.120 -0.002 0.000 0.291 9 V C 0.444 176.541 176.094 0.005 0.000 1.018 9 V CA -0.183 62.050 62.300 -0.112 0.000 0.842 9 V CB 1.037 32.668 31.823 -0.321 0.000 0.996 9 V HN 1.469 nan 8.190 nan 0.000 0.426 10 A N 3.760 126.593 122.820 0.023 0.000 2.330 10 A HA 0.932 5.251 4.320 -0.002 0.000 0.327 10 A C 0.144 177.758 177.584 0.051 0.000 1.155 10 A CA -0.407 51.654 52.037 0.039 0.000 0.803 10 A CB 1.372 20.387 19.000 0.026 0.000 1.208 10 A HN 0.907 nan 8.150 nan 0.000 0.477 11 T N -0.912 113.673 114.554 0.052 0.000 2.893 11 T HA 0.699 5.048 4.350 -0.002 0.000 0.291 11 T C -1.447 173.277 174.700 0.039 0.000 1.028 11 T CA -0.620 61.509 62.100 0.049 0.000 0.995 11 T CB 1.950 70.849 68.868 0.052 0.000 1.051 11 T HN 0.529 nan 8.240 nan 0.000 0.470 12 D N 0.706 121.127 120.400 0.036 0.000 2.890 12 D HA 0.274 4.913 4.640 -0.002 0.000 0.233 12 D C -0.175 176.142 176.300 0.027 0.000 1.306 12 D CA -0.709 53.310 54.000 0.031 0.000 0.929 12 D CB 1.745 42.563 40.800 0.031 0.000 1.512 12 D HN 0.820 nan 8.370 nan 0.000 0.568 13 K N 0.916 121.331 120.400 0.024 0.000 2.537 13 K HA 0.203 4.522 4.320 -0.002 0.000 0.206 13 K C 0.446 177.059 176.600 0.021 0.000 1.041 13 K CA -0.363 55.936 56.287 0.019 0.000 1.090 13 K CB 0.309 32.818 32.500 0.015 0.000 0.833 13 K HN 0.109 nan 8.250 nan 0.000 0.493 14 S N -0.295 115.420 115.700 0.026 0.000 2.572 14 S HA 0.160 4.629 4.470 -0.002 0.000 0.228 14 S C -0.257 174.367 174.600 0.040 0.000 0.963 14 S CA -0.639 57.580 58.200 0.032 0.000 0.939 14 S CB -0.092 63.127 63.200 0.032 0.000 0.804 14 S HN 0.345 nan 8.310 nan 0.000 0.480 15 E N 0.537 120.759 120.200 0.037 0.000 2.249 15 E HA 0.768 5.117 4.350 -0.002 0.000 0.263 15 E C -0.793 175.831 176.600 0.040 0.000 0.950 15 E CA -1.068 55.360 56.400 0.047 0.000 0.827 15 E CB 2.106 31.833 29.700 0.044 0.000 1.220 15 E HN 0.333 nan 8.360 nan 0.000 0.411 16 A N 1.378 124.234 122.820 0.060 0.000 2.350 16 A HA 0.615 4.934 4.320 -0.002 0.000 0.318 16 A C -0.950 176.631 177.584 -0.004 0.000 1.132 16 A CA -0.777 51.290 52.037 0.050 0.000 0.811 16 A CB 1.074 20.208 19.000 0.223 0.000 1.313 16 A HN 0.612 nan 8.150 nan 0.000 0.454 17 K N -0.044 120.318 120.400 -0.063 0.000 2.318 17 K HA 0.785 5.104 4.320 -0.002 0.000 0.249 17 K C -1.616 174.856 176.600 -0.214 0.000 0.942 17 K CA -0.659 55.535 56.287 -0.155 0.000 0.808 17 K CB 2.175 34.600 32.500 -0.123 0.000 1.189 17 K HN 0.297 nan 8.250 nan 0.000 0.428 18 V N 1.743 121.360 119.914 -0.494 0.000 2.656 18 V HA 0.432 4.550 4.120 -0.002 0.000 0.307 18 V C -0.937 174.865 176.094 -0.486 0.000 1.051 18 V CA -0.644 61.351 62.300 -0.509 0.000 0.893 18 V CB 2.158 33.476 31.823 -0.843 0.000 0.999 18 V HN 0.973 nan 8.190 nan 0.000 0.426 19 T N 3.490 117.909 114.554 -0.225 0.000 2.840 19 T HA 0.487 4.836 4.350 -0.002 0.000 0.287 19 T C -0.476 174.147 174.700 -0.127 0.000 0.991 19 T CA -0.413 61.595 62.100 -0.153 0.000 0.964 19 T CB 1.682 70.488 68.868 -0.104 0.000 0.954 19 T HN 0.329 nan 8.240 nan 0.000 0.438 20 V N 5.243 125.050 119.914 -0.178 0.000 2.406 20 V HA 0.385 4.504 4.120 -0.002 0.000 0.272 20 V C -0.075 175.839 176.094 -0.299 0.000 1.043 20 V CA -0.542 61.551 62.300 -0.345 0.000 0.915 20 V CB 0.640 32.065 31.823 -0.664 0.000 0.988 20 V HN 0.703 nan 8.190 nan 0.000 0.466 21 L N 4.251 125.353 121.223 -0.202 0.000 2.307 21 L HA 0.717 5.056 4.340 -0.002 0.000 0.284 21 L C 1.005 177.829 176.870 -0.077 0.000 1.023 21 L CA -0.205 54.569 54.840 -0.110 0.000 0.810 21 L CB 1.598 43.643 42.059 -0.023 0.000 1.231 21 L HN 0.880 nan 8.230 nan 0.000 0.423 22 G N 3.447 112.208 108.800 -0.065 0.000 2.171 22 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.238 22 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.238 22 G C -0.271 174.649 174.900 0.033 0.000 1.039 22 G CA -0.057 45.052 45.100 0.015 0.000 0.759 22 G HN 0.579 nan 8.290 nan 0.000 0.501 23 I N 1.085 121.577 120.570 -0.130 0.000 2.519 23 I HA 0.492 4.661 4.170 -0.002 0.000 0.287 23 I C 0.807 176.959 176.117 0.059 0.000 1.047 23 I CA -0.437 60.812 61.300 -0.085 0.000 1.381 23 I CB 0.823 38.621 38.000 -0.337 0.000 1.417 23 I HN 0.140 nan 8.210 nan 0.000 0.540 24 S N 5.378 121.169 115.700 0.150 0.000 2.533 24 S HA -0.020 4.448 4.470 -0.002 0.000 0.282 24 S C -0.106 174.536 174.600 0.071 0.000 1.304 24 S CA -0.227 58.034 58.200 0.102 0.000 1.063 24 S CB 0.310 63.576 63.200 0.109 0.000 0.881 24 S HN 0.592 nan 8.310 nan 0.000 0.493 25 D N 3.296 123.725 120.400 0.048 0.000 2.551 25 D HA 0.177 4.816 4.640 -0.002 0.000 0.223 25 D C -0.022 176.301 176.300 0.038 0.000 1.144 25 D CA -0.304 53.718 54.000 0.037 0.000 1.025 25 D CB -0.443 40.371 40.800 0.025 0.000 1.085 25 D HN 0.570 nan 8.370 nan 0.000 0.506 26 K N 0.759 121.186 120.400 0.046 0.000 2.536 26 K HA 0.659 4.977 4.320 -0.002 0.000 0.269 26 K C -3.035 173.592 176.600 0.045 0.000 0.965 26 K CA -2.019 54.293 56.287 0.041 0.000 0.860 26 K CB 0.910 33.434 32.500 0.041 0.000 1.423 26 K HN -0.201 nan 8.250 nan 0.000 0.438 27 P HA 0.040 nan 4.420 nan 0.000 0.264 27 P C 0.545 177.872 177.300 0.046 0.000 1.183 27 P CA 1.424 64.547 63.100 0.037 0.000 0.763 27 P CB 0.516 32.233 31.700 0.028 0.000 0.807 28 G N 2.086 110.917 108.800 0.053 0.000 2.195 28 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.246 28 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.246 28 G C 1.081 176.030 174.900 0.081 0.000 0.984 28 G CA -0.093 45.043 45.100 0.060 0.000 0.633 28 G HN 0.505 nan 8.290 nan 0.000 0.525 29 E N 0.396 120.652 120.200 0.094 0.000 2.076 29 E HA 0.178 4.527 4.350 -0.002 0.000 0.190 29 E C 2.854 179.531 176.600 0.129 0.000 0.979 29 E CA 1.212 57.691 56.400 0.130 0.000 0.807 29 E CB -0.548 29.238 29.700 0.143 0.000 0.761 29 E HN 0.788 nan 8.360 nan 0.000 0.454 30 A N 1.704 124.597 122.820 0.122 0.000 1.933 30 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 30 A C 2.411 180.134 177.584 0.230 0.000 1.175 30 A CA 1.819 53.966 52.037 0.184 0.000 0.628 30 A CB -0.502 18.635 19.000 0.227 0.000 0.814 30 A HN 0.244 nan 8.150 nan 0.000 0.444 31 A N -0.019 122.899 122.820 0.163 0.000 1.940 31 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 31 A C 2.090 179.739 177.584 0.108 0.000 1.176 31 A CA 1.857 53.980 52.037 0.142 0.000 0.631 31 A CB -0.413 18.640 19.000 0.088 0.000 0.814 31 A HN 0.568 nan 8.150 nan 0.000 0.446 32 K N -0.535 119.922 120.400 0.095 0.000 2.057 32 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 32 K C 1.879 178.503 176.600 0.040 0.000 1.049 32 K CA 1.339 57.673 56.287 0.079 0.000 0.931 32 K CB -0.363 32.208 32.500 0.119 0.000 0.714 32 K HN 0.304 nan 8.250 nan 0.000 0.440 33 V N 0.765 120.664 119.914 -0.026 0.000 2.261 33 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 33 V C 1.945 177.770 176.094 -0.449 0.000 1.047 33 V CA 1.833 63.959 62.300 -0.289 0.000 1.015 33 V CB -0.467 30.984 31.823 -0.621 0.000 0.642 33 V HN 0.196 nan 8.190 nan 0.000 0.446 34 F N -0.279 119.634 119.950 -0.061 0.000 2.367 34 F HA -0.016 4.511 4.527 0.001 0.000 0.298 34 F C 2.514 178.268 175.800 -0.076 0.000 1.094 34 F CA 1.114 59.047 58.000 -0.112 0.000 1.409 34 F CB -0.275 38.660 39.000 -0.109 0.000 1.064 34 F HN 0.024 nan 8.300 nan 0.000 0.528 35 R N 1.495 122.050 120.500 0.092 0.000 2.075 35 R HA -0.056 4.283 4.340 -0.002 0.000 0.232 35 R C 2.103 178.411 176.300 0.013 0.000 1.126 35 R CA 1.614 57.744 56.100 0.049 0.000 0.963 35 R CB -1.073 29.253 30.300 0.043 0.000 0.858 35 R HN 0.161 nan 8.270 nan 0.000 0.435 36 A N 0.590 123.402 122.820 -0.012 0.000 1.908 36 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 36 A C 2.293 179.855 177.584 -0.036 0.000 1.181 36 A CA 1.622 53.646 52.037 -0.021 0.000 0.627 36 A CB -0.621 18.370 19.000 -0.016 0.000 0.818 36 A HN 0.362 nan 8.150 nan 0.000 0.445 37 L N -1.015 120.159 121.223 -0.081 0.000 2.109 37 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 37 L C 3.063 179.917 176.870 -0.025 0.000 1.086 37 L CA 0.910 55.699 54.840 -0.085 0.000 0.760 37 L CB -0.519 41.417 42.059 -0.206 0.000 0.910 37 L HN 0.422 nan 8.230 nan 0.000 0.437 38 A N -0.140 122.682 122.820 0.003 0.000 1.898 38 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 38 A C 1.882 179.469 177.584 0.005 0.000 1.181 38 A CA 1.885 53.929 52.037 0.012 0.000 0.620 38 A CB -0.469 18.546 19.000 0.023 0.000 0.819 38 A HN 0.313 nan 8.150 nan 0.000 0.442 39 D N -0.095 120.307 120.400 0.003 0.000 2.219 39 D HA 0.039 4.678 4.640 -0.002 0.000 0.205 39 D C 1.819 178.119 176.300 0.001 0.000 0.970 39 D CA 1.243 55.245 54.000 0.002 0.000 0.851 39 D CB -0.180 40.621 40.800 0.001 0.000 0.943 39 D HN 0.432 nan 8.370 nan 0.000 0.488 40 A N 0.191 123.011 122.820 -0.002 0.000 2.251 40 A HA 0.032 4.351 4.320 -0.002 0.000 0.209 40 A C 0.439 178.026 177.584 0.005 0.000 1.187 40 A CA 0.109 52.146 52.037 0.001 0.000 0.823 40 A CB -0.314 18.685 19.000 -0.001 0.000 0.846 40 A HN 0.192 nan 8.150 nan 0.000 0.486 41 E N -0.983 119.221 120.200 0.005 0.000 2.389 41 E HA -0.182 4.167 4.350 -0.002 0.000 0.243 41 E C -0.742 175.868 176.600 0.016 0.000 1.154 41 E CA 0.507 56.912 56.400 0.009 0.000 0.723 41 E CB -1.616 28.089 29.700 0.009 0.000 1.261 41 E HN 0.696 nan 8.360 nan 0.000 0.390 42 I N 1.438 122.019 120.570 0.017 0.000 2.312 42 I HA 0.148 4.317 4.170 -0.002 0.000 0.290 42 I C 0.711 176.851 176.117 0.038 0.000 1.008 42 I CA -0.422 60.899 61.300 0.035 0.000 1.226 42 I CB 0.943 38.969 38.000 0.043 0.000 1.371 42 I HN 0.096 nan 8.210 nan 0.000 0.468 43 N N 6.817 125.549 118.700 0.052 0.000 2.483 43 N HA 0.219 4.958 4.740 -0.002 0.000 0.264 43 N C -0.736 174.824 175.510 0.084 0.000 1.197 43 N CA -0.338 52.743 53.050 0.052 0.000 0.927 43 N CB 1.054 39.571 38.487 0.049 0.000 1.065 43 N HN 0.325 nan 8.380 nan 0.000 0.461 44 I N 2.107 122.717 120.570 0.067 0.000 2.354 44 I HA 0.056 4.225 4.170 -0.002 0.000 0.292 44 I C 0.936 177.107 176.117 0.089 0.000 0.989 44 I CA -0.150 61.215 61.300 0.108 0.000 1.188 44 I CB 1.552 39.577 38.000 0.042 0.000 1.342 44 I HN 0.635 nan 8.210 nan 0.000 0.457 45 D N 6.133 126.611 120.400 0.129 0.000 2.269 45 D HA 0.096 4.735 4.640 -0.002 0.000 0.220 45 D C 0.348 176.686 176.300 0.063 0.000 0.962 45 D CA 1.079 55.127 54.000 0.080 0.000 0.884 45 D CB 0.644 41.492 40.800 0.079 0.000 1.023 45 D HN 0.544 nan 8.370 nan 0.000 0.484 46 M N -0.558 119.101 119.600 0.099 0.000 2.531 46 M HA 0.580 5.059 4.480 -0.002 0.000 0.286 46 M C -1.828 174.546 176.300 0.125 0.000 1.232 46 M CA -0.966 54.376 55.300 0.069 0.000 0.877 46 M CB 2.940 35.568 32.600 0.047 0.000 1.726 46 M HN -0.302 nan 8.290 nan 0.000 0.463 47 V N 3.274 123.233 119.914 0.075 0.000 2.709 47 V HA 0.684 4.803 4.120 -0.002 0.000 0.308 47 V C -1.123 175.014 176.094 0.072 0.000 1.062 47 V CA -0.685 61.690 62.300 0.125 0.000 0.901 47 V CB 2.145 33.967 31.823 -0.001 0.000 1.003 47 V HN 0.792 nan 8.190 nan 0.000 0.425 48 L N 4.784 126.066 121.223 0.099 0.000 2.439 48 L HA 0.609 4.948 4.340 -0.002 0.000 0.270 48 L C -1.016 175.888 176.870 0.055 0.000 0.972 48 L CA -0.114 54.755 54.840 0.048 0.000 0.836 48 L CB 1.827 43.902 42.059 0.027 0.000 1.255 48 L HN 0.928 nan 8.230 nan 0.000 0.404 49 Q N 4.162 123.984 119.800 0.036 0.000 2.292 49 Q HA 0.350 4.689 4.340 -0.002 0.000 0.270 49 Q C -1.443 174.563 176.000 0.010 0.000 1.024 49 Q CA -0.512 55.308 55.803 0.029 0.000 0.768 49 Q CB 2.342 31.106 28.738 0.044 0.000 1.250 49 Q HN 0.722 nan 8.270 nan 0.000 0.447 50 N N 1.255 119.956 118.700 0.002 0.000 2.538 50 N HA 0.358 5.097 4.740 -0.002 0.000 0.292 50 N C -0.531 174.978 175.510 -0.002 0.000 1.262 50 N CA -0.269 52.779 53.050 -0.003 0.000 0.976 50 N CB 1.364 39.848 38.487 -0.006 0.000 1.161 50 N HN 0.477 nan 8.380 nan 0.000 0.598 51 V N -0.063 119.849 119.914 -0.002 0.000 2.872 51 V HA 0.294 4.413 4.120 -0.002 0.000 0.307 51 V C 0.630 176.724 176.094 0.000 0.000 1.072 51 V CA -0.730 61.570 62.300 -0.000 0.000 1.148 51 V CB -0.106 31.716 31.823 -0.001 0.000 0.954 51 V HN 0.681 nan 8.190 nan 0.000 0.490 52 S N 3.146 118.847 115.700 0.003 0.000 2.593 52 S HA 0.350 4.819 4.470 -0.002 0.000 0.269 52 S C 0.363 174.966 174.600 0.005 0.000 1.334 52 S CA 0.137 58.340 58.200 0.004 0.000 1.015 52 S CB 1.099 64.305 63.200 0.009 0.000 0.912 52 S HN 1.764 nan 8.310 nan 0.000 0.541 53 S N 0.995 116.699 115.700 0.006 0.000 2.528 53 S HA 0.180 4.649 4.470 -0.002 0.000 0.277 53 S C 1.060 175.666 174.600 0.009 0.000 1.297 53 S CA -0.839 57.365 58.200 0.007 0.000 1.052 53 S CB 0.274 63.478 63.200 0.008 0.000 0.917 53 S HN 0.611 nan 8.310 nan 0.000 0.492 54 V N 4.943 124.862 119.914 0.008 0.000 2.407 54 V HA -0.106 4.013 4.120 -0.002 0.000 0.248 54 V C 2.588 178.688 176.094 0.010 0.000 1.055 54 V CA 2.189 64.494 62.300 0.008 0.000 1.049 54 V CB -0.952 30.875 31.823 0.007 0.000 0.662 54 V HN 1.005 nan 8.190 nan 0.000 0.455 55 E N -0.012 120.194 120.200 0.010 0.000 2.106 55 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 55 E C 1.399 178.007 176.600 0.013 0.000 0.984 55 E CA 1.451 57.857 56.400 0.010 0.000 0.806 55 E CB 0.081 29.787 29.700 0.010 0.000 0.750 55 E HN 0.635 nan 8.360 nan 0.000 0.458 56 D N -1.528 118.881 120.400 0.015 0.000 2.392 56 D HA 0.098 4.737 4.640 -0.002 0.000 0.206 56 D C 1.156 177.469 176.300 0.023 0.000 1.046 56 D CA 0.848 54.859 54.000 0.019 0.000 0.865 56 D CB 0.862 41.674 40.800 0.020 0.000 0.969 56 D HN 0.343 nan 8.370 nan 0.000 0.509 57 G N 1.670 110.482 108.800 0.020 0.000 2.155 57 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.257 57 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.257 57 G C 0.577 175.493 174.900 0.028 0.000 0.983 57 G CA 1.103 46.217 45.100 0.023 0.000 0.676 57 G HN 0.526 nan 8.290 nan 0.000 0.528 58 T N -3.218 111.351 114.554 0.025 0.000 2.930 58 T HA 0.820 5.168 4.350 -0.002 0.000 0.290 58 T C -0.289 174.415 174.700 0.007 0.000 1.052 58 T CA 0.365 62.479 62.100 0.024 0.000 1.017 58 T CB 3.108 71.996 68.868 0.034 0.000 1.137 58 T HN 0.852 nan 8.240 nan 0.000 0.511 59 T N -0.458 114.091 114.554 -0.009 0.000 2.654 59 T HA 0.580 4.929 4.350 -0.002 0.000 0.289 59 T C -1.871 172.796 174.700 -0.056 0.000 1.062 59 T CA -0.635 61.452 62.100 -0.022 0.000 1.041 59 T CB 1.668 70.528 68.868 -0.013 0.000 1.417 59 T HN 0.746 nan 8.240 nan 0.000 0.510 60 D N 0.723 121.089 120.400 -0.056 0.000 2.527 60 D HA 0.589 5.228 4.640 -0.002 0.000 0.233 60 D C -0.780 175.480 176.300 -0.067 0.000 1.063 60 D CA -0.236 53.710 54.000 -0.089 0.000 0.880 60 D CB 1.791 42.553 40.800 -0.063 0.000 1.457 60 D HN 0.469 nan 8.370 nan 0.000 0.475 61 I N 0.871 121.388 120.570 -0.089 0.000 2.466 61 I HA 0.246 4.415 4.170 -0.002 0.000 0.289 61 I C -0.315 175.827 176.117 0.041 0.000 1.026 61 I CA -0.419 60.886 61.300 0.009 0.000 1.078 61 I CB 2.150 40.167 38.000 0.029 0.000 1.249 61 I HN 0.014 nan 8.210 nan 0.000 0.429 62 T N 6.380 120.981 114.554 0.078 0.000 2.855 62 T HA 0.708 5.057 4.350 -0.002 0.000 0.281 62 T C -0.666 174.135 174.700 0.168 0.000 1.007 62 T CA -0.381 61.734 62.100 0.026 0.000 1.009 62 T CB 1.176 70.027 68.868 -0.029 0.000 0.983 62 T HN 0.407 nan 8.240 nan 0.000 0.455 63 F N -0.528 119.462 119.950 0.066 0.000 2.629 63 F HA 0.845 5.369 4.527 -0.005 0.000 0.316 63 F C -0.083 175.762 175.800 0.076 0.000 1.081 63 F CA -1.225 56.837 58.000 0.104 0.000 0.954 63 F CB 1.033 40.157 39.000 0.206 0.000 1.337 63 F HN 0.538 nan 8.300 nan 0.000 0.474 64 T N -0.718 113.967 114.554 0.218 0.000 2.940 64 T HA 0.804 5.153 4.350 -0.002 0.000 0.288 64 T C -0.517 174.342 174.700 0.265 0.000 1.033 64 T CA -0.539 61.629 62.100 0.113 0.000 1.033 64 T CB 1.326 70.238 68.868 0.074 0.000 1.079 64 T HN 1.541 nan 8.240 nan 0.000 0.496 65 C N -1.025 118.390 119.300 0.192 0.000 3.320 65 C HA 0.813 5.272 4.460 -0.002 0.000 0.335 65 C C -3.127 171.942 174.990 0.132 0.000 1.430 65 C CA -2.246 56.895 59.018 0.205 0.000 1.271 65 C CB 0.489 28.409 27.740 0.300 0.000 1.609 65 C HN 0.676 nan 8.230 nan 0.000 0.457 66 P HA 0.200 nan 4.420 nan 0.000 0.266 66 P C 0.675 178.032 177.300 0.095 0.000 1.195 66 P CA 0.317 63.468 63.100 0.085 0.000 0.768 66 P CB 0.439 32.180 31.700 0.069 0.000 0.838 67 R N 2.473 123.025 120.500 0.087 0.000 2.105 67 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 67 R C 1.915 178.288 176.300 0.122 0.000 1.135 67 R CA 2.152 58.320 56.100 0.112 0.000 0.967 67 R CB -0.498 29.851 30.300 0.081 0.000 0.861 67 R HN 0.596 nan 8.270 nan 0.000 0.442 68 S N -0.415 115.334 115.700 0.081 0.000 2.474 68 S HA -0.076 4.393 4.470 -0.002 0.000 0.235 68 S C 0.813 175.438 174.600 0.042 0.000 0.997 68 S CA 1.150 59.387 58.200 0.062 0.000 0.949 68 S CB 0.150 63.377 63.200 0.045 0.000 0.766 68 S HN 0.320 nan 8.310 nan 0.000 0.517 69 D N 0.760 121.191 120.400 0.051 0.000 2.398 69 D HA 0.228 4.867 4.640 -0.002 0.000 0.210 69 D C 1.826 178.131 176.300 0.008 0.000 1.094 69 D CA 0.572 54.590 54.000 0.031 0.000 0.839 69 D CB -0.045 40.789 40.800 0.057 0.000 0.963 69 D HN 0.512 nan 8.370 nan 0.000 0.506 70 G N 1.372 110.187 108.800 0.026 0.000 2.418 70 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 70 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 70 G C 1.662 176.208 174.900 -0.590 0.000 1.158 70 G CA 0.431 45.512 45.100 -0.032 0.000 0.771 70 G HN 0.208 nan 8.290 nan 0.000 0.545 71 R N 0.273 120.187 120.500 -0.978 0.000 2.075 71 R HA 0.010 4.349 4.340 -0.002 0.000 0.232 71 R C 2.600 178.660 176.300 -0.401 0.000 1.126 71 R CA 1.366 56.832 56.100 -1.057 0.000 0.963 71 R CB -0.307 29.596 30.300 -0.662 0.000 0.858 71 R HN 0.340 nan 8.270 nan 0.000 0.435 72 R N 0.039 120.404 120.500 -0.224 0.000 2.096 72 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 72 R C 2.055 178.325 176.300 -0.050 0.000 1.127 72 R CA 1.541 57.581 56.100 -0.100 0.000 0.968 72 R CB -0.273 29.994 30.300 -0.055 0.000 0.861 72 R HN 0.313 nan 8.270 nan 0.000 0.440 73 A N 1.226 124.034 122.820 -0.021 0.000 1.902 73 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 73 A C 2.199 179.842 177.584 0.098 0.000 1.181 73 A CA 1.449 53.543 52.037 0.095 0.000 0.623 73 A CB -0.595 18.568 19.000 0.272 0.000 0.818 73 A HN 0.461 nan 8.150 nan 0.000 0.443 74 M N -0.374 119.230 119.600 0.006 0.000 2.117 74 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 74 M C 1.550 177.870 176.300 0.034 0.000 1.065 74 M CA 1.936 57.250 55.300 0.024 0.000 1.114 74 M CB -0.797 31.785 32.600 -0.030 0.000 1.361 74 M HN 0.388 nan 8.290 nan 0.000 0.408 75 E N 0.764 120.954 120.200 -0.017 0.000 2.152 75 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 75 E C 2.033 178.646 176.600 0.021 0.000 0.983 75 E CA 1.496 57.896 56.400 0.000 0.000 0.818 75 E CB -0.512 29.171 29.700 -0.029 0.000 0.758 75 E HN 0.828 nan 8.360 nan 0.000 0.467 76 I N -1.633 118.950 120.570 0.023 0.000 2.394 76 I HA -0.186 3.983 4.170 -0.002 0.000 0.251 76 I C 2.248 178.399 176.117 0.057 0.000 1.136 76 I CA 1.095 62.411 61.300 0.026 0.000 1.425 76 I CB -0.490 37.521 38.000 0.018 0.000 1.079 76 I HN -0.048 nan 8.210 nan 0.000 0.425 77 L N 0.853 122.142 121.223 0.109 0.000 2.240 77 L HA -0.030 4.309 4.340 -0.002 0.000 0.211 77 L C 2.546 179.565 176.870 0.248 0.000 1.106 77 L CA 1.019 55.987 54.840 0.215 0.000 0.793 77 L CB -0.460 41.752 42.059 0.256 0.000 0.927 77 L HN 0.192 nan 8.230 nan 0.000 0.446 78 K N 0.405 120.897 120.400 0.153 0.000 2.280 78 K HA -0.151 4.168 4.320 -0.002 0.000 0.202 78 K C 1.846 178.444 176.600 -0.005 0.000 1.047 78 K CA 0.921 57.268 56.287 0.100 0.000 0.942 78 K CB 0.031 32.572 32.500 0.067 0.000 0.739 78 K HN 0.285 nan 8.250 nan 0.000 0.457 79 K N 0.161 120.554 120.400 -0.012 0.000 2.362 79 K HA -0.092 4.227 4.320 -0.002 0.000 0.200 79 K C 0.908 177.431 176.600 -0.128 0.000 1.046 79 K CA 0.712 56.965 56.287 -0.056 0.000 0.952 79 K CB 0.143 32.623 32.500 -0.034 0.000 0.753 79 K HN 0.001 nan 8.250 nan 0.000 0.466 80 L N 0.287 121.391 121.223 -0.200 0.000 2.693 80 L HA 0.094 4.433 4.340 -0.002 0.000 0.235 80 L C 2.063 178.395 176.870 -0.897 0.000 1.127 80 L CA 0.727 55.317 54.840 -0.415 0.000 0.914 80 L CB -0.138 41.719 42.059 -0.336 0.000 1.193 80 L HN 0.105 nan 8.230 nan 0.000 0.502 81 Q N -0.062 119.313 119.800 -0.707 0.000 2.084 81 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 81 Q C 1.966 177.606 176.000 -0.600 0.000 0.978 81 Q CA 2.012 57.344 55.803 -0.785 0.000 0.844 81 Q CB 0.156 28.810 28.738 -0.140 0.000 0.898 81 Q HN 0.323 nan 8.270 nan 0.000 0.426 82 V N 1.115 120.815 119.914 -0.355 0.000 2.307 82 V HA -0.283 3.836 4.120 -0.002 0.000 0.245 82 V C 2.281 178.221 176.094 -0.256 0.000 1.045 82 V CA 2.154 64.311 62.300 -0.238 0.000 1.024 82 V CB -0.665 31.069 31.823 -0.147 0.000 0.651 82 V HN 0.458 nan 8.190 nan 0.000 0.449 83 Q N 0.303 119.930 119.800 -0.288 0.000 2.135 83 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 83 Q C 2.147 177.990 176.000 -0.262 0.000 0.981 83 Q CA 1.726 57.390 55.803 -0.232 0.000 0.856 83 Q CB -0.490 28.123 28.738 -0.209 0.000 0.902 83 Q HN 0.688 nan 8.270 nan 0.000 0.425 84 G N 0.177 108.682 108.800 -0.492 0.000 2.985 84 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.209 84 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.209 84 G C 0.161 174.959 174.900 -0.170 0.000 1.165 84 G CA -0.049 44.837 45.100 -0.357 0.000 0.776 84 G HN 0.403 nan 8.290 nan 0.000 0.541 85 N N -0.426 118.150 118.700 -0.207 0.000 2.727 85 N HA -0.138 4.601 4.740 -0.002 0.000 0.249 85 N C -0.238 175.350 175.510 0.131 0.000 1.048 85 N CA 0.422 53.449 53.050 -0.038 0.000 0.714 85 N CB -1.060 37.438 38.487 0.017 0.000 0.959 85 N HN 0.322 nan 8.380 nan 0.000 0.544 86 W N -0.426 120.874 121.300 0.000 0.000 2.202 86 W HA 0.274 4.933 4.660 -0.001 0.000 0.332 86 W C 1.988 178.509 176.519 0.003 0.000 1.263 86 W CA -0.522 56.824 57.345 0.002 0.000 1.223 86 W CB -0.430 29.031 29.460 0.001 0.000 1.128 86 W HN -0.043 nan 8.180 nan 0.000 0.573 87 T N 1.361 116.067 114.554 0.253 0.000 2.867 87 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 87 T C 0.536 175.324 174.700 0.146 0.000 1.057 87 T CA 1.348 63.536 62.100 0.147 0.000 1.136 87 T CB -0.086 68.838 68.868 0.092 0.000 0.874 87 T HN 0.513 nan 8.240 nan 0.000 0.466 88 N N -1.590 117.227 118.700 0.195 0.000 4.016 88 N HA 0.221 4.960 4.740 -0.002 0.000 0.227 88 N C -2.423 173.182 175.510 0.158 0.000 1.337 88 N CA -0.561 52.583 53.050 0.158 0.000 0.817 88 N CB 0.767 39.307 38.487 0.088 0.000 1.469 88 N HN -0.165 nan 8.380 nan 0.000 0.448 89 V N 2.068 122.059 119.914 0.128 0.000 2.612 89 V HA 0.512 4.631 4.120 -0.002 0.000 0.301 89 V C -0.450 175.683 176.094 0.065 0.000 1.059 89 V CA -0.595 61.758 62.300 0.089 0.000 0.886 89 V CB 1.391 33.304 31.823 0.149 0.000 1.007 89 V HN 0.440 nan 8.190 nan 0.000 0.426 90 L N 4.182 125.422 121.223 0.030 0.000 2.322 90 L HA 0.700 5.039 4.340 -0.002 0.000 0.269 90 L C -1.099 175.815 176.870 0.074 0.000 1.012 90 L CA -0.939 53.928 54.840 0.044 0.000 0.815 90 L CB 1.947 44.007 42.059 0.002 0.000 1.295 90 L HN 0.708 nan 8.230 nan 0.000 0.438 91 Y N 0.972 121.237 120.300 -0.059 0.000 2.457 91 Y HA 0.545 5.093 4.550 -0.004 0.000 0.343 91 Y C -1.657 174.208 175.900 -0.059 0.000 0.994 91 Y CA -1.337 56.719 58.100 -0.073 0.000 1.031 91 Y CB 1.917 40.352 38.460 -0.041 0.000 1.246 91 Y HN 0.542 nan 8.280 nan 0.000 0.449 92 D N 4.198 124.348 120.400 -0.416 0.000 2.575 92 D HA 0.201 4.840 4.640 -0.002 0.000 0.250 92 D C -1.004 174.998 176.300 -0.497 0.000 1.279 92 D CA -0.514 53.217 54.000 -0.448 0.000 0.925 92 D CB 1.116 41.791 40.800 -0.208 0.000 1.261 92 D HN 0.681 nan 8.370 nan 0.000 0.567 93 D N 2.215 122.259 120.400 -0.592 0.000 2.427 93 D HA 0.026 4.665 4.640 -0.002 0.000 0.224 93 D C 0.145 176.352 176.300 -0.155 0.000 1.157 93 D CA 0.006 53.822 54.000 -0.305 0.000 0.828 93 D CB 0.148 40.800 40.800 -0.247 0.000 0.974 93 D HN 0.436 nan 8.370 nan 0.000 0.498 94 Q N 0.233 119.944 119.800 -0.148 0.000 2.141 94 Q HA 0.238 4.577 4.340 -0.002 0.000 0.248 94 Q C -0.435 175.528 176.000 -0.061 0.000 0.834 94 Q CA -0.277 55.475 55.803 -0.086 0.000 1.096 94 Q CB 2.051 30.738 28.738 -0.085 0.000 1.189 94 Q HN 0.133 nan 8.270 nan 0.000 0.471 95 V N 0.076 119.954 119.914 -0.059 0.000 2.617 95 V HA 0.784 4.902 4.120 -0.002 0.000 0.298 95 V C -0.038 176.047 176.094 -0.014 0.000 1.048 95 V CA -0.231 62.047 62.300 -0.037 0.000 0.964 95 V CB 1.475 33.271 31.823 -0.045 0.000 1.004 95 V HN 0.301 nan 8.190 nan 0.000 0.466 96 G N 4.268 113.067 108.800 -0.002 0.000 2.453 96 G HA2 0.570 4.529 3.960 -0.002 0.000 0.323 96 G HA3 0.570 4.529 3.960 -0.002 0.000 0.323 96 G C -1.317 173.597 174.900 0.024 0.000 1.198 96 G CA -0.735 44.373 45.100 0.012 0.000 0.959 96 G HN 0.816 nan 8.290 nan 0.000 0.482 97 K N 0.655 121.074 120.400 0.032 0.000 2.323 97 K HA 0.627 4.946 4.320 -0.002 0.000 0.259 97 K C -1.564 175.071 176.600 0.060 0.000 0.947 97 K CA -0.654 55.659 56.287 0.044 0.000 0.819 97 K CB 2.259 34.780 32.500 0.035 0.000 1.109 97 K HN 0.351 nan 8.250 nan 0.000 0.429 98 V N 2.984 122.954 119.914 0.093 0.000 2.709 98 V HA 0.605 4.724 4.120 -0.002 0.000 0.308 98 V C -1.513 174.694 176.094 0.189 0.000 1.062 98 V CA -0.225 62.146 62.300 0.118 0.000 0.901 98 V CB 2.229 34.113 31.823 0.103 0.000 1.003 98 V HN 0.900 nan 8.190 nan 0.000 0.425 99 S N 5.927 121.718 115.700 0.151 0.000 2.549 99 S HA 0.703 5.172 4.470 -0.002 0.000 0.280 99 S C -1.173 173.514 174.600 0.145 0.000 1.109 99 S CA -0.498 57.789 58.200 0.145 0.000 0.905 99 S CB 1.789 65.011 63.200 0.037 0.000 1.081 99 S HN 0.879 nan 8.310 nan 0.000 0.477 100 L N 3.126 124.448 121.223 0.165 0.000 2.296 100 L HA 0.757 5.096 4.340 -0.002 0.000 0.286 100 L C -1.231 175.584 176.870 -0.091 0.000 1.023 100 L CA -0.305 54.547 54.840 0.021 0.000 0.812 100 L CB 1.150 43.236 42.059 0.046 0.000 1.223 100 L HN 0.479 nan 8.230 nan 0.000 0.421 101 V N 4.596 124.446 119.914 -0.105 0.000 2.581 101 V HA 1.014 5.132 4.120 -0.002 0.000 0.303 101 V C 0.440 176.463 176.094 -0.119 0.000 1.041 101 V CA 0.066 62.308 62.300 -0.097 0.000 0.907 101 V CB 1.068 32.854 31.823 -0.061 0.000 0.994 101 V HN 1.030 nan 8.190 nan 0.000 0.442 102 G N 2.114 110.848 108.800 -0.111 0.000 2.356 102 G HA2 0.700 4.659 3.960 -0.002 0.000 0.294 102 G HA3 0.700 4.659 3.960 -0.002 0.000 0.294 102 G C -1.449 173.400 174.900 -0.084 0.000 1.423 102 G CA -0.033 45.003 45.100 -0.106 0.000 0.806 102 G HN 1.055 nan 8.290 nan 0.000 0.527 103 A N -1.208 121.574 122.820 -0.065 0.000 2.325 103 A HA 0.865 5.184 4.320 -0.002 0.000 0.333 103 A C 1.144 178.708 177.584 -0.033 0.000 1.155 103 A CA 0.461 52.473 52.037 -0.041 0.000 0.814 103 A CB 1.053 20.040 19.000 -0.023 0.000 1.206 103 A HN 2.784 nan 8.150 nan 0.000 0.482 104 G N 0.706 109.503 108.800 -0.004 0.000 2.198 104 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 104 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 104 G C 0.702 175.661 174.900 0.098 0.000 1.025 104 G CA 0.772 45.905 45.100 0.055 0.000 0.769 104 G HN 0.665 nan 8.290 nan 0.000 0.507 105 M N -0.899 118.704 119.600 0.005 0.000 2.254 105 M HA -0.002 4.477 4.480 -0.002 0.000 0.265 105 M C 2.489 178.796 176.300 0.011 0.000 1.066 105 M CA 1.907 57.194 55.300 -0.021 0.000 1.123 105 M CB -0.221 32.315 32.600 -0.107 0.000 1.388 105 M HN 0.250 nan 8.290 nan 0.000 0.425 106 K N 1.309 121.710 120.400 0.001 0.000 2.103 106 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 106 K C 1.792 178.380 176.600 -0.021 0.000 1.048 106 K CA 2.113 58.391 56.287 -0.016 0.000 0.930 106 K CB -0.357 32.132 32.500 -0.019 0.000 0.716 106 K HN 0.304 nan 8.250 nan 0.000 0.444 107 S N -0.768 114.925 115.700 -0.011 0.000 2.593 107 S HA 0.018 4.487 4.470 -0.002 0.000 0.217 107 S C -0.029 174.359 174.600 -0.353 0.000 0.966 107 S CA -0.419 57.701 58.200 -0.133 0.000 0.914 107 S CB -0.316 62.810 63.200 -0.122 0.000 0.776 107 S HN 0.348 nan 8.310 nan 0.000 0.523 108 H N 1.802 120.876 119.070 0.007 0.000 2.348 108 H HA 0.286 4.840 4.556 -0.002 0.000 0.232 108 H C -2.178 173.143 175.328 -0.013 0.000 1.419 108 H CA -1.506 54.564 56.048 0.036 0.000 1.416 108 H CB 1.227 31.017 29.762 0.047 0.000 1.510 108 H HN 0.319 nan 8.280 nan 0.000 0.507 109 P HA -0.119 nan 4.420 nan 0.000 0.221 109 P C 1.735 179.080 177.300 0.075 0.000 1.145 109 P CA 0.873 63.994 63.100 0.035 0.000 0.795 109 P CB 0.070 31.782 31.700 0.021 0.000 0.775 110 G N 0.594 109.486 108.800 0.153 0.000 2.475 110 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 110 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 110 G C 1.653 176.665 174.900 0.187 0.000 1.125 110 G CA 0.719 45.965 45.100 0.243 0.000 0.755 110 G HN 0.197 nan 8.290 nan 0.000 0.565 111 V N 0.876 120.734 119.914 -0.093 0.000 2.295 111 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 111 V C 3.135 179.296 176.094 0.112 0.000 1.049 111 V CA 2.403 64.609 62.300 -0.155 0.000 1.024 111 V CB -1.050 30.502 31.823 -0.452 0.000 0.648 111 V HN 0.395 nan 8.190 nan 0.000 0.447 112 T N 0.431 115.003 114.554 0.030 0.000 2.746 112 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 112 T C 2.070 176.863 174.700 0.155 0.000 1.039 112 T CA 1.691 63.822 62.100 0.052 0.000 1.142 112 T CB -0.476 68.377 68.868 -0.024 0.000 0.866 112 T HN 0.574 nan 8.240 nan 0.000 0.444 113 A N 1.623 124.527 122.820 0.138 0.000 1.877 113 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 113 A C 2.215 179.911 177.584 0.187 0.000 1.186 113 A CA 1.648 53.769 52.037 0.141 0.000 0.620 113 A CB -0.578 18.491 19.000 0.115 0.000 0.822 113 A HN 0.561 nan 8.150 nan 0.000 0.443 114 E N -1.523 118.818 120.200 0.235 0.000 2.153 114 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 114 E C 1.735 178.487 176.600 0.253 0.000 0.988 114 E CA 1.111 57.620 56.400 0.182 0.000 0.811 114 E CB -0.251 29.522 29.700 0.122 0.000 0.746 114 E HN 0.736 nan 8.360 nan 0.000 0.466 115 F N 1.225 121.360 119.950 0.309 0.000 2.075 115 F HA -0.263 4.261 4.527 -0.004 0.000 0.297 115 F C 2.232 178.109 175.800 0.128 0.000 1.113 115 F CA 1.286 59.452 58.000 0.278 0.000 1.218 115 F CB 0.057 39.151 39.000 0.157 0.000 0.984 115 F HN -0.043 nan 8.300 nan 0.000 0.472 116 M N 0.219 120.083 119.600 0.440 0.000 2.117 116 M HA -0.185 4.294 4.480 -0.002 0.000 0.262 116 M C 1.970 178.344 176.300 0.123 0.000 1.065 116 M CA 1.571 57.034 55.300 0.271 0.000 1.114 116 M CB -1.533 31.184 32.600 0.195 0.000 1.361 116 M HN 0.264 nan 8.290 nan 0.000 0.408 117 E N 0.679 120.937 120.200 0.097 0.000 2.110 117 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 117 E C 2.179 178.776 176.600 -0.006 0.000 0.988 117 E CA 1.266 57.688 56.400 0.036 0.000 0.804 117 E CB -0.182 29.534 29.700 0.028 0.000 0.745 117 E HN 0.526 nan 8.360 nan 0.000 0.458 118 A N 0.895 123.694 122.820 -0.036 0.000 1.883 118 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 118 A C 2.107 179.642 177.584 -0.081 0.000 1.186 118 A CA 1.249 53.232 52.037 -0.090 0.000 0.624 118 A CB -0.514 18.394 19.000 -0.154 0.000 0.822 118 A HN 0.119 nan 8.150 nan 0.000 0.444 119 L N -0.528 120.644 121.223 -0.084 0.000 2.093 119 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 119 L C 2.587 179.447 176.870 -0.015 0.000 1.085 119 L CA 1.946 56.752 54.840 -0.056 0.000 0.755 119 L CB -0.607 41.432 42.059 -0.033 0.000 0.904 119 L HN 0.502 nan 8.230 nan 0.000 0.435 120 R N -0.136 120.366 120.500 0.003 0.000 2.083 120 R HA -0.189 4.149 4.340 -0.002 0.000 0.237 120 R C 1.526 177.823 176.300 -0.005 0.000 1.137 120 R CA 1.927 58.032 56.100 0.008 0.000 0.951 120 R CB -0.277 30.034 30.300 0.017 0.000 0.851 120 R HN 0.307 nan 8.270 nan 0.000 0.434 121 D N 0.157 120.549 120.400 -0.014 0.000 2.310 121 D HA -0.081 4.558 4.640 -0.002 0.000 0.212 121 D C 1.368 177.657 176.300 -0.019 0.000 0.965 121 D CA 1.052 55.041 54.000 -0.018 0.000 0.879 121 D CB 0.338 41.123 40.800 -0.025 0.000 0.921 121 D HN 0.316 nan 8.370 nan 0.000 0.510 122 V N -2.264 117.637 119.914 -0.022 0.000 3.342 122 V HA 0.215 4.334 4.120 -0.002 0.000 0.322 122 V C 0.584 176.671 176.094 -0.012 0.000 1.370 122 V CA -0.359 61.930 62.300 -0.018 0.000 1.170 122 V CB -0.935 30.875 31.823 -0.022 0.000 1.101 122 V HN 0.161 nan 8.190 nan 0.000 0.442 123 N N 0.028 118.723 118.700 -0.008 0.000 2.721 123 N HA -0.160 4.579 4.740 -0.002 0.000 0.249 123 N C -0.343 175.166 175.510 -0.001 0.000 1.072 123 N CA 0.484 53.532 53.050 -0.003 0.000 0.710 123 N CB -0.438 38.047 38.487 -0.004 0.000 0.993 123 N HN 0.499 nan 8.380 nan 0.000 0.547 124 V N 1.836 121.750 119.914 -0.000 0.000 2.370 124 V HA 0.189 4.308 4.120 -0.002 0.000 0.279 124 V C 0.462 176.565 176.094 0.015 0.000 1.029 124 V CA -0.659 61.644 62.300 0.005 0.000 0.870 124 V CB 1.423 33.246 31.823 0.000 0.000 0.984 124 V HN 0.298 nan 8.190 nan 0.000 0.451 125 N N 4.523 123.231 118.700 0.015 0.000 2.497 125 N HA 0.311 5.050 4.740 -0.002 0.000 0.271 125 N C -0.577 174.951 175.510 0.029 0.000 1.142 125 N CA -0.114 52.948 53.050 0.020 0.000 0.965 125 N CB 0.639 39.132 38.487 0.011 0.000 1.077 125 N HN 0.603 nan 8.380 nan 0.000 0.462 126 I N 3.040 123.635 120.570 0.041 0.000 2.325 126 I HA 0.102 4.271 4.170 -0.002 0.000 0.291 126 I C 1.145 177.280 176.117 0.031 0.000 1.019 126 I CA -0.174 61.158 61.300 0.054 0.000 1.302 126 I CB 1.157 39.205 38.000 0.080 0.000 1.401 126 I HN 0.677 nan 8.210 nan 0.000 0.485 127 E N 5.484 125.698 120.200 0.023 0.000 2.086 127 E HA 0.129 4.478 4.350 -0.002 0.000 0.190 127 E C 0.054 176.656 176.600 0.002 0.000 0.975 127 E CA 0.651 57.055 56.400 0.007 0.000 0.813 127 E CB 0.648 30.345 29.700 -0.004 0.000 0.768 127 E HN 0.481 nan 8.360 nan 0.000 0.457 128 L N 0.378 121.604 121.223 0.006 0.000 2.466 128 L HA 0.496 4.835 4.340 -0.002 0.000 0.258 128 L C -1.813 175.054 176.870 -0.004 0.000 0.973 128 L CA -0.674 54.164 54.840 -0.003 0.000 0.826 128 L CB 2.057 44.111 42.059 -0.009 0.000 1.372 128 L HN -0.119 nan 8.230 nan 0.000 0.409 129 I N 2.648 123.206 120.570 -0.020 0.000 2.498 129 I HA 0.471 4.640 4.170 -0.002 0.000 0.290 129 I C -0.692 175.389 176.117 -0.060 0.000 1.032 129 I CA -0.439 60.831 61.300 -0.050 0.000 1.073 129 I CB 2.061 40.025 38.000 -0.060 0.000 1.251 129 I HN 0.517 nan 8.210 nan 0.000 0.426 130 S N 4.309 119.959 115.700 -0.084 0.000 2.789 130 S HA 0.618 5.087 4.470 -0.002 0.000 0.286 130 S C -0.515 174.016 174.600 -0.114 0.000 1.153 130 S CA -0.430 57.723 58.200 -0.077 0.000 1.084 130 S CB 0.900 64.071 63.200 -0.049 0.000 1.036 130 S HN 0.779 nan 8.310 nan 0.000 0.484 131 T N 1.142 115.624 114.554 -0.120 0.000 2.907 131 T HA 0.917 5.265 4.350 -0.002 0.000 0.290 131 T C -0.157 174.480 174.700 -0.105 0.000 1.066 131 T CA -0.334 61.681 62.100 -0.143 0.000 1.012 131 T CB 1.670 70.425 68.868 -0.187 0.000 1.184 131 T HN 1.011 nan 8.240 nan 0.000 0.522 132 S N -0.346 115.290 115.700 -0.107 0.000 2.752 132 S HA 0.366 4.835 4.470 -0.002 0.000 0.284 132 S C 0.761 175.310 174.600 -0.085 0.000 1.189 132 S CA -0.286 57.864 58.200 -0.082 0.000 0.835 132 S CB 0.947 64.107 63.200 -0.067 0.000 1.192 132 S HN 0.983 nan 8.310 nan 0.000 0.506 133 E N 0.280 120.441 120.200 -0.065 0.000 2.409 133 E HA -0.057 4.292 4.350 -0.002 0.000 0.198 133 E C 1.448 178.008 176.600 -0.066 0.000 1.024 133 E CA 1.335 57.699 56.400 -0.060 0.000 0.861 133 E CB -0.775 28.900 29.700 -0.041 0.000 0.788 133 E HN 0.778 nan 8.360 nan 0.000 0.521 134 I N -2.282 118.246 120.570 -0.070 0.000 4.139 134 I HA 0.355 4.524 4.170 -0.002 0.000 0.335 134 I C 0.592 176.658 176.117 -0.085 0.000 1.327 134 I CA -0.644 60.615 61.300 -0.069 0.000 1.112 134 I CB 0.538 38.507 38.000 -0.052 0.000 1.058 134 I HN -0.104 nan 8.210 nan 0.000 0.396 135 R N 1.505 121.943 120.500 -0.104 0.000 2.633 135 R HA 0.508 4.847 4.340 -0.002 0.000 0.256 135 R C -2.113 174.086 176.300 -0.169 0.000 1.131 135 R CA -0.582 55.447 56.100 -0.119 0.000 0.994 135 R CB 1.846 32.095 30.300 -0.084 0.000 1.261 135 R HN 0.213 nan 8.270 nan 0.000 0.446 136 I N 3.300 123.729 120.570 -0.235 0.000 2.307 136 I HA 0.296 4.465 4.170 -0.002 0.000 0.289 136 I C -0.390 175.493 176.117 -0.390 0.000 1.021 136 I CA -0.255 60.793 61.300 -0.420 0.000 1.224 136 I CB 1.932 39.513 38.000 -0.699 0.000 1.376 136 I HN 0.490 nan 8.210 nan 0.000 0.470 137 S N 5.603 121.133 115.700 -0.284 0.000 2.503 137 S HA 0.765 5.233 4.470 -0.002 0.000 0.301 137 S C -0.391 174.145 174.600 -0.106 0.000 1.087 137 S CA -0.712 57.411 58.200 -0.127 0.000 1.042 137 S CB 2.240 65.405 63.200 -0.059 0.000 1.043 137 S HN 0.442 nan 8.310 nan 0.000 0.489 138 V N 0.691 120.626 119.914 0.035 0.000 3.040 138 V HA 0.711 4.830 4.120 -0.002 0.000 0.312 138 V C -1.186 174.948 176.094 0.066 0.000 1.115 138 V CA -1.069 61.266 62.300 0.058 0.000 0.998 138 V CB 1.417 33.333 31.823 0.156 0.000 1.042 138 V HN 0.762 nan 8.190 nan 0.000 0.433 139 L N 3.559 124.806 121.223 0.041 0.000 2.317 139 L HA 0.793 5.132 4.340 -0.002 0.000 0.281 139 L C -0.342 176.547 176.870 0.031 0.000 1.024 139 L CA -0.598 54.260 54.840 0.029 0.000 0.810 139 L CB 1.682 43.744 42.059 0.006 0.000 1.240 139 L HN 0.870 nan 8.230 nan 0.000 0.427 140 I N -1.383 119.202 120.570 0.026 0.000 3.279 140 I HA 0.538 4.707 4.170 -0.002 0.000 0.315 140 I C -0.624 175.495 176.117 0.004 0.000 1.225 140 I CA -1.295 60.017 61.300 0.020 0.000 0.947 140 I CB 1.847 39.867 38.000 0.033 0.000 1.293 140 I HN 0.433 nan 8.210 nan 0.000 0.468 141 R N 1.792 122.291 120.500 -0.002 0.000 2.623 141 R HA 0.047 4.386 4.340 -0.002 0.000 0.271 141 R C 1.023 177.319 176.300 -0.006 0.000 1.043 141 R CA 0.330 56.423 56.100 -0.012 0.000 1.083 141 R CB 0.709 31.001 30.300 -0.013 0.000 0.974 141 R HN 0.898 nan 8.270 nan 0.000 0.436 142 E N 1.273 121.466 120.200 -0.012 0.000 2.153 142 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 142 E C 0.155 176.753 176.600 -0.003 0.000 0.988 142 E CA 1.214 57.611 56.400 -0.005 0.000 0.811 142 E CB 0.050 29.744 29.700 -0.009 0.000 0.746 142 E HN 0.439 nan 8.360 nan 0.000 0.466 143 D N 1.062 121.458 120.400 -0.007 0.000 2.310 143 D HA -0.095 4.544 4.640 -0.002 0.000 0.212 143 D C 0.779 177.077 176.300 -0.002 0.000 0.965 143 D CA 0.776 54.773 54.000 -0.005 0.000 0.879 143 D CB -0.089 40.706 40.800 -0.008 0.000 0.921 143 D HN 0.225 nan 8.370 nan 0.000 0.510 144 D N -0.429 119.971 120.400 -0.001 0.000 2.339 144 D HA -0.002 4.637 4.640 -0.002 0.000 0.217 144 D C 1.933 178.236 176.300 0.005 0.000 1.050 144 D CA -0.152 53.848 54.000 0.001 0.000 0.856 144 D CB 0.312 41.113 40.800 0.002 0.000 0.922 144 D HN 0.114 nan 8.370 nan 0.000 0.518 145 L N 1.164 122.392 121.223 0.009 0.000 2.017 145 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 145 L C 1.462 178.342 176.870 0.017 0.000 1.073 145 L CA 1.825 56.675 54.840 0.016 0.000 0.745 145 L CB -0.289 41.782 42.059 0.019 0.000 0.894 145 L HN -0.135 nan 8.230 nan 0.000 0.432 146 D N -0.543 119.865 120.400 0.012 0.000 2.117 146 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 146 D C 2.174 178.481 176.300 0.011 0.000 0.987 146 D CA 1.450 55.458 54.000 0.013 0.000 0.829 146 D CB -0.159 40.644 40.800 0.005 0.000 0.961 146 D HN 0.462 nan 8.370 nan 0.000 0.460 147 A N 1.071 123.892 122.820 0.003 0.000 1.902 147 A HA -0.027 4.291 4.320 -0.002 0.000 0.217 147 A C 2.317 179.896 177.584 -0.009 0.000 1.181 147 A CA 2.179 54.214 52.037 -0.003 0.000 0.623 147 A CB -0.677 18.319 19.000 -0.007 0.000 0.818 147 A HN 0.235 nan 8.150 nan 0.000 0.443 148 A N -0.123 122.690 122.820 -0.013 0.000 1.873 148 A HA 0.183 4.502 4.320 -0.002 0.000 0.215 148 A C 2.526 180.086 177.584 -0.039 0.000 1.186 148 A CA 2.089 54.100 52.037 -0.043 0.000 0.616 148 A CB -1.076 17.903 19.000 -0.035 0.000 0.823 148 A HN 1.044 nan 8.150 nan 0.000 0.442 149 A N 0.154 122.982 122.820 0.014 0.000 1.877 149 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 149 A C 2.237 179.927 177.584 0.177 0.000 1.186 149 A CA 1.617 53.702 52.037 0.081 0.000 0.620 149 A CB -0.509 18.559 19.000 0.113 0.000 0.822 149 A HN 0.583 nan 8.150 nan 0.000 0.443 150 R N -0.382 120.184 120.500 0.110 0.000 2.096 150 R HA -0.041 4.298 4.340 -0.002 0.000 0.235 150 R C 2.417 178.769 176.300 0.086 0.000 1.127 150 R CA 1.150 57.314 56.100 0.107 0.000 0.968 150 R CB -0.535 29.781 30.300 0.026 0.000 0.861 150 R HN 0.491 nan 8.270 nan 0.000 0.440 151 A N 1.470 124.302 122.820 0.020 0.000 1.933 151 A HA -0.110 4.208 4.320 -0.002 0.000 0.218 151 A C 2.179 179.741 177.584 -0.037 0.000 1.175 151 A CA 1.162 53.185 52.037 -0.023 0.000 0.628 151 A CB -0.446 18.519 19.000 -0.059 0.000 0.814 151 A HN 0.177 nan 8.150 nan 0.000 0.444 152 L N -1.616 119.582 121.223 -0.041 0.000 2.156 152 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 152 L C 2.553 179.459 176.870 0.059 0.000 1.095 152 L CA 0.927 55.759 54.840 -0.014 0.000 0.770 152 L CB -0.672 41.311 42.059 -0.127 0.000 0.914 152 L HN 0.461 nan 8.230 nan 0.000 0.439 153 H N -0.275 118.829 119.070 0.057 0.000 2.353 153 H HA -0.200 4.354 4.556 -0.003 0.000 0.300 153 H C 2.105 177.456 175.328 0.038 0.000 1.090 153 H CA 1.840 57.927 56.048 0.064 0.000 1.327 153 H CB 0.230 30.011 29.762 0.031 0.000 1.383 153 H HN 0.458 nan 8.280 nan 0.000 0.508 154 E N 0.794 121.060 120.200 0.109 0.000 2.046 154 E HA -0.198 4.151 4.350 -0.002 0.000 0.190 154 E C 2.284 178.851 176.600 -0.055 0.000 0.982 154 E CA 0.824 57.238 56.400 0.024 0.000 0.800 154 E CB 0.184 29.881 29.700 -0.005 0.000 0.756 154 E HN 0.227 nan 8.360 nan 0.000 0.449 155 Q N -0.216 119.498 119.800 -0.143 0.000 2.096 155 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 155 Q C 1.089 176.755 176.000 -0.556 0.000 0.982 155 Q CA 1.787 57.359 55.803 -0.385 0.000 0.850 155 Q CB -0.145 28.255 28.738 -0.563 0.000 0.901 155 Q HN 0.331 nan 8.270 nan 0.000 0.422 156 F N 0.253 120.219 119.950 0.027 0.000 2.664 156 F HA 0.273 4.801 4.527 0.003 0.000 0.303 156 F C 0.003 175.831 175.800 0.046 0.000 1.092 156 F CA -0.227 57.807 58.000 0.056 0.000 1.305 156 F CB 0.308 39.327 39.000 0.032 0.000 1.054 156 F HN -0.000 nan 8.300 nan 0.000 0.565 157 Q N 0.876 120.743 119.800 0.113 0.000 2.453 157 Q HA -0.209 4.130 4.340 -0.002 0.000 0.294 157 Q C -0.709 175.366 176.000 0.125 0.000 1.295 157 Q CA 0.379 56.238 55.803 0.094 0.000 0.853 157 Q CB -2.095 26.681 28.738 0.064 0.000 1.193 157 Q HN 0.466 nan 8.270 nan 0.000 0.461 158 L N -0.239 121.081 121.223 0.162 0.000 2.309 158 L HA 0.652 4.991 4.340 -0.002 0.000 0.282 158 L C 1.225 178.268 176.870 0.288 0.000 1.036 158 L CA -0.349 54.595 54.840 0.173 0.000 0.806 158 L CB 1.364 43.471 42.059 0.080 0.000 1.220 158 L HN 0.220 nan 8.230 nan 0.000 0.429 159 G N 0.834 109.753 108.800 0.199 0.000 2.574 159 G HA2 0.403 4.362 3.960 -0.002 0.000 0.248 159 G HA3 0.403 4.362 3.960 -0.002 0.000 0.248 159 G C 0.633 175.643 174.900 0.184 0.000 1.422 159 G CA 0.094 45.287 45.100 0.155 0.000 1.051 159 G HN 0.730 nan 8.290 nan 0.000 0.560 160 G N -2.254 106.589 108.800 0.073 0.000 3.453 160 G HA2 0.430 4.389 3.960 -0.002 0.000 0.263 160 G HA3 0.430 4.389 3.960 -0.002 0.000 0.263 160 G C 0.652 175.588 174.900 0.060 0.000 1.060 160 G CA 1.197 46.338 45.100 0.068 0.000 0.793 160 G HN 0.843 nan 8.290 nan 0.000 0.532 161 E N -0.625 119.609 120.200 0.057 0.000 2.499 161 E HA 0.404 4.753 4.350 -0.002 0.000 0.199 161 E C 0.752 177.376 176.600 0.041 0.000 1.016 161 E CA 1.226 57.650 56.400 0.040 0.000 0.933 161 E CB -1.291 28.426 29.700 0.029 0.000 1.050 161 E HN 1.087 nan 8.360 nan 0.000 0.462 162 D N 0.245 120.677 120.400 0.053 0.000 2.837 162 D HA -0.217 4.422 4.640 -0.002 0.000 0.230 162 D C 0.237 176.555 176.300 0.031 0.000 1.152 162 D CA 1.140 55.164 54.000 0.039 0.000 0.736 162 D CB -2.371 38.446 40.800 0.028 0.000 1.084 162 D HN 0.805 nan 8.370 nan 0.000 0.429 163 E N -0.455 119.768 120.200 0.038 0.000 2.289 163 E HA 0.563 4.912 4.350 -0.002 0.000 0.278 163 E C 0.605 177.224 176.600 0.032 0.000 1.032 163 E CA 0.141 56.560 56.400 0.031 0.000 0.854 163 E CB 1.217 30.938 29.700 0.034 0.000 1.046 163 E HN 1.086 nan 8.360 nan 0.000 0.409 164 A N 3.744 126.578 122.820 0.023 0.000 2.425 164 A HA 0.377 4.696 4.320 -0.002 0.000 0.249 164 A C -0.575 177.028 177.584 0.030 0.000 1.084 164 A CA -0.456 51.593 52.037 0.020 0.000 0.781 164 A CB 0.786 19.793 19.000 0.011 0.000 1.019 164 A HN 0.433 nan 8.150 nan 0.000 0.490 165 V N 3.704 123.643 119.914 0.041 0.000 2.525 165 V HA 0.249 4.368 4.120 -0.002 0.000 0.299 165 V C 0.105 176.240 176.094 0.068 0.000 1.034 165 V CA -0.689 61.646 62.300 0.057 0.000 0.863 165 V CB 1.476 33.349 31.823 0.083 0.000 0.999 165 V HN 0.716 nan 8.190 nan 0.000 0.423 166 V N 4.678 124.624 119.914 0.053 0.000 2.843 166 V HA 0.107 4.225 4.120 -0.002 0.000 0.305 166 V C -0.049 176.108 176.094 0.104 0.000 1.065 166 V CA 0.186 62.519 62.300 0.054 0.000 1.116 166 V CB 0.736 32.571 31.823 0.021 0.000 0.968 166 V HN 0.783 nan 8.190 nan 0.000 0.487 167 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 167 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 167 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 167 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758