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 3gqr_1_B DATA FIRST_RESID 2 DATA SEQUENCE FLTAEEKGLV NGLWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSSA DATA SEQUENCE DAIMSNAKVK AHGKKVLNSF SDGLKNIDDL KGAFAKLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGHD FNPQVQAAFQ KVVAGVANAL AHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.770 175.800 -0.050 0.000 0.967 2 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 2 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 3 L N 1.431 122.620 121.223 -0.057 0.000 2.313 3 L HA 0.573 4.915 4.340 0.002 0.000 0.268 3 L C 0.645 177.453 176.870 -0.104 0.000 1.010 3 L CA -0.512 54.238 54.840 -0.149 0.000 0.814 3 L CB 1.761 43.785 42.059 -0.058 0.000 1.304 3 L HN 0.224 nan 8.230 nan 0.000 0.441 4 T N -2.129 112.355 114.554 -0.115 0.000 2.770 4 T HA 0.359 4.711 4.350 0.002 0.000 0.281 4 T C 1.089 175.750 174.700 -0.065 0.000 0.981 4 T CA -0.006 62.045 62.100 -0.082 0.000 0.955 4 T CB 1.237 70.055 68.868 -0.083 0.000 1.060 4 T HN 0.633 nan 8.240 nan 0.000 0.531 5 A N -0.178 122.612 122.820 -0.051 0.000 1.877 5 A HA -0.070 4.251 4.320 0.002 0.000 0.216 5 A C 2.338 179.893 177.584 -0.049 0.000 1.186 5 A CA 1.893 53.905 52.037 -0.041 0.000 0.620 5 A CB -1.279 17.702 19.000 -0.032 0.000 0.822 5 A HN 1.036 nan 8.150 nan 0.000 0.443 6 E N -0.174 119.993 120.200 -0.054 0.000 2.058 6 E HA -0.255 4.096 4.350 0.002 0.000 0.194 6 E C 1.954 178.505 176.600 -0.082 0.000 0.997 6 E CA 1.577 57.941 56.400 -0.060 0.000 0.801 6 E CB -0.162 29.503 29.700 -0.059 0.000 0.746 6 E HN 0.751 nan 8.360 nan 0.000 0.450 7 E N 0.407 120.548 120.200 -0.099 0.000 2.058 7 E HA -0.210 4.141 4.350 0.002 0.000 0.194 7 E C 2.201 178.715 176.600 -0.143 0.000 0.997 7 E CA 1.259 57.579 56.400 -0.133 0.000 0.801 7 E CB -0.024 29.590 29.700 -0.143 0.000 0.746 7 E HN 0.171 nan 8.360 nan 0.000 0.450 8 K N -0.071 120.267 120.400 -0.103 0.000 2.074 8 K HA -0.153 4.168 4.320 0.002 0.000 0.209 8 K C 2.241 178.793 176.600 -0.081 0.000 1.048 8 K CA 1.242 57.477 56.287 -0.086 0.000 0.926 8 K CB -0.325 32.145 32.500 -0.049 0.000 0.713 8 K HN 0.194 nan 8.250 nan 0.000 0.444 9 G N 1.113 109.874 108.800 -0.066 0.000 2.408 9 G HA2 -0.184 3.778 3.960 0.002 0.000 0.217 9 G HA3 -0.184 3.778 3.960 0.002 0.000 0.217 9 G C 1.489 176.355 174.900 -0.055 0.000 1.150 9 G CA 0.351 45.424 45.100 -0.045 0.000 0.776 9 G HN 0.084 nan 8.290 nan 0.000 0.542 10 L N 0.156 121.323 121.223 -0.094 0.000 2.056 10 L HA -0.056 4.286 4.340 0.002 0.000 0.207 10 L C 2.966 179.742 176.870 -0.156 0.000 1.078 10 L CA 0.427 55.204 54.840 -0.105 0.000 0.749 10 L CB -0.584 41.395 42.059 -0.132 0.000 0.901 10 L HN 0.076 nan 8.230 nan 0.000 0.433 11 V N 0.271 119.991 119.914 -0.322 0.000 2.237 11 V HA -0.261 3.860 4.120 0.002 0.000 0.245 11 V C 2.243 178.256 176.094 -0.134 0.000 1.046 11 V CA 1.951 63.891 62.300 -0.600 0.000 1.007 11 V CB -0.609 30.854 31.823 -0.601 0.000 0.638 11 V HN 0.473 nan 8.190 nan 0.000 0.445 12 N N 0.714 119.388 118.700 -0.043 0.000 2.188 12 N HA -0.093 4.649 4.740 0.002 0.000 0.184 12 N C 1.885 177.486 175.510 0.151 0.000 1.018 12 N CA 1.476 54.584 53.050 0.097 0.000 0.858 12 N CB -0.836 37.681 38.487 0.050 0.000 0.989 12 N HN 0.503 nan 8.380 nan 0.000 0.426 13 G N 1.586 110.435 108.800 0.081 0.000 2.553 13 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 13 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 13 G C 1.616 176.574 174.900 0.096 0.000 1.195 13 G CA 0.736 45.880 45.100 0.073 0.000 0.779 13 G HN 0.270 nan 8.290 nan 0.000 0.577 14 L N -0.850 120.451 121.223 0.131 0.000 2.093 14 L HA 0.106 4.447 4.340 0.002 0.000 0.208 14 L C 2.472 179.454 176.870 0.188 0.000 1.085 14 L CA 1.257 56.133 54.840 0.060 0.000 0.755 14 L CB -0.268 41.894 42.059 0.172 0.000 0.904 14 L HN 0.493 nan 8.230 nan 0.000 0.435 15 W N -0.014 121.389 121.300 0.171 0.000 2.392 15 W HA -0.121 4.541 4.660 0.003 0.000 0.279 15 W C 1.849 178.441 176.519 0.121 0.000 1.225 15 W CA 1.022 58.473 57.345 0.177 0.000 1.233 15 W CB -0.157 29.432 29.460 0.214 0.000 1.122 15 W HN 0.358 nan 8.180 nan 0.000 0.561 16 G N 0.307 109.226 108.800 0.199 0.000 2.559 16 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 16 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 16 G C 1.435 176.363 174.900 0.046 0.000 1.126 16 G CA 0.462 45.619 45.100 0.094 0.000 0.778 16 G HN 0.229 nan 8.290 nan 0.000 0.543 17 K N -0.303 120.135 120.400 0.064 0.000 2.360 17 K HA 0.208 4.529 4.320 0.002 0.000 0.196 17 K C 0.188 176.902 176.600 0.191 0.000 1.049 17 K CA -0.245 56.127 56.287 0.141 0.000 1.049 17 K CB 1.255 33.885 32.500 0.216 0.000 0.881 17 K HN 0.101 nan 8.250 nan 0.000 0.542 18 V N 3.174 123.115 119.914 0.046 0.000 2.655 18 V HA -0.034 4.087 4.120 0.002 0.000 0.300 18 V C 0.350 176.349 176.094 -0.158 0.000 1.044 18 V CA -0.435 61.811 62.300 -0.091 0.000 1.095 18 V CB 0.521 32.012 31.823 -0.554 0.000 0.952 18 V HN 0.231 nan 8.190 nan 0.000 0.485 19 N N 3.752 122.385 118.700 -0.112 0.000 2.420 19 N HA 0.075 4.816 4.740 0.002 0.000 0.262 19 N C 0.778 176.194 175.510 -0.156 0.000 1.144 19 N CA -0.023 52.963 53.050 -0.106 0.000 0.952 19 N CB 1.609 40.058 38.487 -0.062 0.000 1.081 19 N HN 0.498 nan 8.380 nan 0.000 0.480 20 V N 0.575 120.401 119.914 -0.147 0.000 2.719 20 V HA -0.012 4.109 4.120 0.002 0.000 0.252 20 V C 1.040 177.087 176.094 -0.080 0.000 1.065 20 V CA 1.235 63.452 62.300 -0.138 0.000 1.086 20 V CB -0.277 31.487 31.823 -0.098 0.000 0.700 20 V HN 0.392 nan 8.190 nan 0.000 0.467 21 D N 1.314 121.676 120.400 -0.063 0.000 2.269 21 D HA -0.072 4.569 4.640 0.002 0.000 0.208 21 D C 2.035 178.306 176.300 -0.048 0.000 0.963 21 D CA 1.747 55.720 54.000 -0.044 0.000 0.864 21 D CB 0.118 40.896 40.800 -0.036 0.000 0.936 21 D HN 0.931 nan 8.370 nan 0.000 0.505 22 E N -0.762 119.402 120.200 -0.061 0.000 2.500 22 E HA 0.073 4.424 4.350 0.002 0.000 0.217 22 E C 1.703 178.256 176.600 -0.077 0.000 0.848 22 E CA -0.015 56.352 56.400 -0.056 0.000 1.217 22 E CB -0.034 29.642 29.700 -0.039 0.000 1.217 22 E HN -0.113 nan 8.360 nan 0.000 0.573 23 V N 2.151 121.995 119.914 -0.118 0.000 2.324 23 V HA -0.235 3.886 4.120 0.002 0.000 0.250 23 V C 2.473 178.465 176.094 -0.170 0.000 1.060 23 V CA 2.439 64.622 62.300 -0.195 0.000 1.042 23 V CB -0.864 30.790 31.823 -0.282 0.000 0.650 23 V HN 0.552 nan 8.190 nan 0.000 0.450 24 G N -0.346 108.382 108.800 -0.120 0.000 2.422 24 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 24 G HA3 -0.146 3.815 3.960 0.002 0.000 0.218 24 G C 1.578 176.437 174.900 -0.069 0.000 1.146 24 G CA 0.903 45.955 45.100 -0.080 0.000 0.769 24 G HN 0.602 nan 8.290 nan 0.000 0.547 25 G N 0.269 109.032 108.800 -0.063 0.000 2.421 25 G HA2 -0.031 3.931 3.960 0.002 0.000 0.217 25 G HA3 -0.031 3.931 3.960 0.002 0.000 0.217 25 G C 1.578 176.441 174.900 -0.062 0.000 1.143 25 G CA 0.880 45.950 45.100 -0.049 0.000 0.784 25 G HN 0.508 nan 8.290 nan 0.000 0.541 26 E N 0.345 120.495 120.200 -0.083 0.000 2.106 26 E HA 0.038 4.389 4.350 0.002 0.000 0.192 26 E C 2.845 179.376 176.600 -0.115 0.000 0.984 26 E CA 0.745 57.084 56.400 -0.101 0.000 0.806 26 E CB -0.079 29.552 29.700 -0.115 0.000 0.750 26 E HN 0.405 nan 8.360 nan 0.000 0.458 27 A N 0.823 123.570 122.820 -0.123 0.000 1.897 27 A HA -0.105 4.217 4.320 0.002 0.000 0.215 27 A C 2.103 179.650 177.584 -0.062 0.000 1.181 27 A CA 0.768 52.737 52.037 -0.112 0.000 0.620 27 A CB -0.362 18.553 19.000 -0.142 0.000 0.821 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 L N -0.239 120.954 121.223 -0.051 0.000 2.156 28 L HA 0.111 4.452 4.340 0.002 0.000 0.208 28 L C 2.216 179.048 176.870 -0.063 0.000 1.095 28 L CA 1.944 56.761 54.840 -0.038 0.000 0.770 28 L CB -0.543 41.506 42.059 -0.016 0.000 0.914 28 L HN 0.268 nan 8.230 nan 0.000 0.439 29 G N -1.142 107.622 108.800 -0.060 0.000 2.464 29 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 29 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 29 G C 1.724 176.585 174.900 -0.065 0.000 1.138 29 G CA 0.268 45.332 45.100 -0.060 0.000 0.793 29 G HN 0.314 nan 8.290 nan 0.000 0.539 30 R N -0.661 119.796 120.500 -0.071 0.000 2.090 30 R HA 0.106 4.447 4.340 0.002 0.000 0.228 30 R C 2.426 178.693 176.300 -0.056 0.000 1.110 30 R CA 0.689 56.741 56.100 -0.080 0.000 0.973 30 R CB -0.441 29.804 30.300 -0.091 0.000 0.869 30 R HN 0.346 nan 8.270 nan 0.000 0.440 31 L N 1.245 122.470 121.223 0.003 0.000 2.021 31 L HA -0.220 4.121 4.340 0.002 0.000 0.215 31 L C 1.885 178.780 176.870 0.041 0.000 1.074 31 L CA 1.794 56.693 54.840 0.100 0.000 0.760 31 L CB -0.221 41.882 42.059 0.073 0.000 0.889 31 L HN 0.141 nan 8.230 nan 0.000 0.433 32 L N -2.190 119.012 121.223 -0.035 0.000 2.240 32 L HA -0.102 4.239 4.340 0.002 0.000 0.211 32 L C 2.232 179.064 176.870 -0.063 0.000 1.106 32 L CA 0.377 55.190 54.840 -0.047 0.000 0.793 32 L CB -0.425 41.601 42.059 -0.055 0.000 0.927 32 L HN 0.104 nan 8.230 nan 0.000 0.446 33 V N -1.033 118.830 119.914 -0.084 0.000 2.346 33 V HA -0.154 3.967 4.120 0.002 0.000 0.244 33 V C 2.300 178.294 176.094 -0.166 0.000 1.037 33 V CA 1.203 63.445 62.300 -0.097 0.000 1.029 33 V CB 0.052 31.823 31.823 -0.088 0.000 0.663 33 V HN 0.153 nan 8.190 nan 0.000 0.454 34 V N -1.315 118.426 119.914 -0.289 0.000 2.548 34 V HA -0.122 3.999 4.120 0.002 0.000 0.249 34 V C 0.781 176.432 176.094 -0.738 0.000 1.055 34 V CA 1.341 63.305 62.300 -0.561 0.000 1.065 34 V CB -0.607 30.740 31.823 -0.793 0.000 0.681 34 V HN 0.636 nan 8.190 nan 0.000 0.462 35 Y N -0.972 119.168 120.300 -0.268 0.000 2.658 35 Y HA 0.403 4.955 4.550 0.003 0.000 0.362 35 Y C -2.004 173.539 175.900 -0.596 0.000 1.017 35 Y CA -2.751 54.942 58.100 -0.678 0.000 1.134 35 Y CB 0.355 38.166 38.460 -1.081 0.000 1.144 35 Y HN 0.188 nan 8.280 nan 0.000 0.655 36 P HA -0.165 nan 4.420 nan 0.000 0.223 36 P C 1.224 178.592 177.300 0.113 0.000 1.144 36 P CA 1.420 64.540 63.100 0.034 0.000 0.783 36 P CB -0.066 31.698 31.700 0.108 0.000 0.771 37 W N -0.021 121.373 121.300 0.156 0.000 2.519 37 W HA -0.051 4.610 4.660 0.002 0.000 0.266 37 W C 1.451 178.078 176.519 0.179 0.000 1.253 37 W CA 1.402 58.824 57.345 0.128 0.000 1.274 37 W CB -2.289 27.239 29.460 0.113 0.000 1.114 37 W HN -0.092 nan 8.180 nan 0.000 0.596 38 T N -1.379 113.066 114.554 -0.182 0.000 3.051 38 T HA -0.139 4.213 4.350 0.002 0.000 0.269 38 T C 1.446 176.350 174.700 0.339 0.000 1.127 38 T CA 1.402 63.582 62.100 0.134 0.000 1.107 38 T CB -0.524 68.333 68.868 -0.018 0.000 0.898 38 T HN 0.481 nan 8.240 nan 0.000 0.517 39 Q N 0.356 120.277 119.800 0.203 0.000 2.364 39 Q HA 0.114 4.455 4.340 0.002 0.000 0.207 39 Q C 2.473 178.560 176.000 0.145 0.000 0.970 39 Q CA 0.458 56.389 55.803 0.214 0.000 0.888 39 Q CB -0.189 28.623 28.738 0.123 0.000 0.951 39 Q HN 0.517 nan 8.270 nan 0.000 0.469 40 R N -0.204 120.332 120.500 0.059 0.000 2.139 40 R HA -0.141 4.201 4.340 0.002 0.000 0.243 40 R C 1.198 177.346 176.300 -0.252 0.000 1.145 40 R CA 1.186 57.209 56.100 -0.128 0.000 0.976 40 R CB -0.052 30.088 30.300 -0.265 0.000 0.866 40 R HN 0.248 nan 8.270 nan 0.000 0.449 41 F N -1.584 118.293 119.950 -0.123 0.000 2.710 41 F HA 0.050 4.577 4.527 0.001 0.000 0.298 41 F C 0.476 175.803 175.800 -0.788 0.000 1.137 41 F CA 0.568 58.303 58.000 -0.441 0.000 1.444 41 F CB 0.433 39.089 39.000 -0.574 0.000 1.111 41 F HN -0.127 nan 8.300 nan 0.000 0.580 42 F N -0.769 119.113 119.950 -0.112 0.000 2.749 42 F HA 0.270 4.798 4.527 0.002 0.000 0.380 42 F C 1.274 176.952 175.800 -0.205 0.000 1.365 42 F CA -0.549 57.210 58.000 -0.402 0.000 1.186 42 F CB -0.051 38.577 39.000 -0.620 0.000 1.080 42 F HN -0.229 nan 8.300 nan 0.000 0.513 43 E N -0.009 120.200 120.200 0.015 0.000 2.208 43 E HA -0.123 4.228 4.350 0.002 0.000 0.193 43 E C 2.222 178.892 176.600 0.117 0.000 0.988 43 E CA 1.204 57.642 56.400 0.062 0.000 0.828 43 E CB -0.115 29.598 29.700 0.020 0.000 0.763 43 E HN 0.380 nan 8.360 nan 0.000 0.478 44 S N -0.170 115.612 115.700 0.137 0.000 2.603 44 S HA -0.020 4.451 4.470 0.002 0.000 0.229 44 S C 1.466 176.296 174.600 0.383 0.000 0.972 44 S CA 0.067 58.394 58.200 0.211 0.000 0.935 44 S CB -0.293 63.022 63.200 0.191 0.000 0.769 44 S HN -0.009 nan 8.310 nan 0.000 0.536 45 F N 2.241 122.252 119.950 0.103 0.000 2.416 45 F HA 0.428 4.956 4.527 0.003 0.000 0.296 45 F C 1.984 177.818 175.800 0.056 0.000 1.099 45 F CA -0.077 57.975 58.000 0.088 0.000 1.427 45 F CB -0.447 38.616 39.000 0.106 0.000 1.079 45 F HN 0.525 nan 8.300 nan 0.000 0.536 46 G N -0.350 108.592 108.800 0.237 0.000 2.348 46 G HA2 -0.194 3.767 3.960 0.002 0.000 0.199 46 G HA3 -0.194 3.767 3.960 0.002 0.000 0.199 46 G C -0.986 173.977 174.900 0.105 0.000 1.235 46 G CA -0.374 44.805 45.100 0.131 0.000 1.264 46 G HN 0.013 nan 8.290 nan 0.000 0.543 47 D N 1.281 121.725 120.400 0.073 0.000 2.385 47 D HA 0.366 5.008 4.640 0.002 0.000 0.260 47 D C 0.771 177.108 176.300 0.061 0.000 1.326 47 D CA -0.057 53.976 54.000 0.055 0.000 1.023 47 D CB 0.314 41.136 40.800 0.036 0.000 1.083 47 D HN 0.255 nan 8.370 nan 0.000 0.517 48 L N 3.033 124.296 121.223 0.068 0.000 2.984 48 L HA 0.151 4.492 4.340 0.002 0.000 0.246 48 L C 1.749 178.646 176.870 0.044 0.000 1.268 48 L CA 0.171 55.050 54.840 0.064 0.000 1.054 48 L CB -0.155 41.956 42.059 0.086 0.000 1.393 48 L HN 0.338 nan 8.230 nan 0.000 0.532 49 S N -1.605 114.116 115.700 0.036 0.000 2.439 49 S HA 0.121 4.592 4.470 0.002 0.000 0.224 49 S C 0.931 175.543 174.600 0.020 0.000 1.029 49 S CA 0.573 58.790 58.200 0.029 0.000 0.946 49 S CB 0.244 63.460 63.200 0.026 0.000 0.797 49 S HN 0.491 nan 8.310 nan 0.000 0.504 50 S N -0.689 115.020 115.700 0.014 0.000 2.667 50 S HA 0.830 5.301 4.470 0.002 0.000 0.292 50 S C 0.980 175.579 174.600 -0.001 0.000 1.126 50 S CA -0.299 57.905 58.200 0.006 0.000 0.881 50 S CB 1.104 64.307 63.200 0.004 0.000 1.132 50 S HN 0.325 nan 8.310 nan 0.000 0.492 51 A N 0.826 123.641 122.820 -0.009 0.000 1.948 51 A HA -0.129 4.193 4.320 0.002 0.000 0.220 51 A C 1.613 179.186 177.584 -0.019 0.000 1.177 51 A CA 1.971 53.996 52.037 -0.020 0.000 0.636 51 A CB -1.091 17.894 19.000 -0.026 0.000 0.815 51 A HN 0.891 nan 8.150 nan 0.000 0.449 52 D N -0.201 120.190 120.400 -0.013 0.000 2.194 52 D HA 0.038 4.679 4.640 0.002 0.000 0.204 52 D C 2.257 178.552 176.300 -0.009 0.000 0.964 52 D CA 1.157 55.149 54.000 -0.014 0.000 0.846 52 D CB -0.213 40.580 40.800 -0.011 0.000 0.962 52 D HN 0.466 nan 8.370 nan 0.000 0.490 53 A N 1.583 124.402 122.820 -0.002 0.000 1.858 53 A HA -0.141 4.181 4.320 0.002 0.000 0.216 53 A C 2.338 179.926 177.584 0.006 0.000 1.190 53 A CA 0.884 52.924 52.037 0.005 0.000 0.617 53 A CB -0.804 18.204 19.000 0.013 0.000 0.827 53 A HN 0.110 nan 8.150 nan 0.000 0.443 54 I N -0.602 119.971 120.570 0.006 0.000 2.208 54 I HA -0.283 3.888 4.170 0.002 0.000 0.245 54 I C 2.325 178.436 176.117 -0.010 0.000 1.097 54 I CA 1.240 62.543 61.300 0.005 0.000 1.363 54 I CB -0.299 37.698 38.000 -0.004 0.000 1.051 54 I HN 0.255 nan 8.210 nan 0.000 0.413 55 M N 0.027 119.615 119.600 -0.021 0.000 2.476 55 M HA -0.048 4.433 4.480 0.002 0.000 0.262 55 M C 2.110 178.393 176.300 -0.029 0.000 1.079 55 M CA 1.229 56.510 55.300 -0.032 0.000 1.104 55 M CB -1.123 31.452 32.600 -0.041 0.000 1.409 55 M HN 0.340 nan 8.290 nan 0.000 0.467 56 S N -1.422 114.266 115.700 -0.021 0.000 2.539 56 S HA 0.114 4.585 4.470 0.002 0.000 0.221 56 S C 0.578 175.165 174.600 -0.021 0.000 0.987 56 S CA -0.607 57.579 58.200 -0.022 0.000 0.929 56 S CB -0.189 63.000 63.200 -0.019 0.000 0.832 56 S HN 0.390 nan 8.310 nan 0.000 0.492 57 N N 2.042 120.732 118.700 -0.017 0.000 2.431 57 N HA 0.245 4.986 4.740 0.002 0.000 0.265 57 N C 1.257 176.739 175.510 -0.047 0.000 1.184 57 N CA 0.624 53.662 53.050 -0.019 0.000 0.943 57 N CB 1.331 39.823 38.487 0.008 0.000 1.080 57 N HN 0.303 nan 8.380 nan 0.000 0.477 58 A N 5.404 128.189 122.820 -0.059 0.000 1.917 58 A HA -0.184 4.137 4.320 0.002 0.000 0.219 58 A C 2.052 179.555 177.584 -0.136 0.000 1.182 58 A CA 1.473 53.463 52.037 -0.078 0.000 0.633 58 A CB -0.215 18.746 19.000 -0.065 0.000 0.819 58 A HN 0.811 nan 8.150 nan 0.000 0.448 59 K N -0.641 119.626 120.400 -0.221 0.000 2.148 59 K HA -0.009 4.312 4.320 0.002 0.000 0.204 59 K C 1.823 178.091 176.600 -0.554 0.000 1.050 59 K CA 1.152 57.147 56.287 -0.487 0.000 0.942 59 K CB -0.234 31.817 32.500 -0.748 0.000 0.724 59 K HN 0.318 nan 8.250 nan 0.000 0.446 60 V N 1.679 121.451 119.914 -0.237 0.000 2.343 60 V HA -0.265 3.856 4.120 0.002 0.000 0.247 60 V C 1.978 178.072 176.094 0.000 0.000 1.051 60 V CA 1.732 64.039 62.300 0.012 0.000 1.036 60 V CB -0.344 31.512 31.823 0.056 0.000 0.654 60 V HN 0.263 nan 8.190 nan 0.000 0.451 61 K N 0.248 120.622 120.400 -0.044 0.000 2.026 61 K HA -0.112 4.209 4.320 0.002 0.000 0.208 61 K C 2.316 178.899 176.600 -0.029 0.000 1.048 61 K CA 1.543 57.808 56.287 -0.037 0.000 0.929 61 K CB -0.471 32.003 32.500 -0.044 0.000 0.713 61 K HN 0.470 nan 8.250 nan 0.000 0.439 62 A N 0.758 123.548 122.820 -0.049 0.000 1.855 62 A HA -0.231 4.091 4.320 0.002 0.000 0.215 62 A C 2.017 179.624 177.584 0.039 0.000 1.191 62 A CA 1.927 53.947 52.037 -0.028 0.000 0.613 62 A CB -0.876 18.084 19.000 -0.067 0.000 0.829 62 A HN 0.405 nan 8.150 nan 0.000 0.442 63 H N -0.200 118.849 119.070 -0.034 0.000 2.290 63 H HA -0.072 4.486 4.556 0.002 0.000 0.298 63 H C 2.193 177.599 175.328 0.131 0.000 1.087 63 H CA 2.111 58.235 56.048 0.127 0.000 1.291 63 H CB -0.807 29.177 29.762 0.369 0.000 1.369 63 H HN 0.333 nan 8.280 nan 0.000 0.492 64 G N 0.442 109.236 108.800 -0.011 0.000 2.513 64 G HA2 -0.432 3.530 3.960 0.002 0.000 0.219 64 G HA3 -0.432 3.530 3.960 0.002 0.000 0.219 64 G C 1.770 176.637 174.900 -0.055 0.000 1.160 64 G CA 1.209 46.266 45.100 -0.071 0.000 0.767 64 G HN 0.516 nan 8.290 nan 0.000 0.571 65 K N 0.493 120.878 120.400 -0.025 0.000 2.020 65 K HA -0.147 4.175 4.320 0.002 0.000 0.212 65 K C 2.519 179.135 176.600 0.027 0.000 1.050 65 K CA 1.772 58.060 56.287 0.000 0.000 0.929 65 K CB -0.208 32.292 32.500 0.001 0.000 0.714 65 K HN 0.268 nan 8.250 nan 0.000 0.443 66 K N -0.029 120.379 120.400 0.014 0.000 2.103 66 K HA -0.122 4.199 4.320 0.002 0.000 0.207 66 K C 1.947 178.579 176.600 0.052 0.000 1.048 66 K CA 1.485 57.796 56.287 0.040 0.000 0.930 66 K CB -0.015 32.527 32.500 0.070 0.000 0.716 66 K HN 0.017 nan 8.250 nan 0.000 0.444 67 V N 1.168 121.074 119.914 -0.014 0.000 2.358 67 V HA -0.219 3.902 4.120 0.002 0.000 0.246 67 V C 2.114 178.417 176.094 0.348 0.000 1.047 67 V CA 1.365 63.733 62.300 0.114 0.000 1.035 67 V CB -0.334 31.517 31.823 0.045 0.000 0.658 67 V HN 0.227 nan 8.190 nan 0.000 0.452 68 L N 0.629 122.018 121.223 0.275 0.000 2.056 68 L HA -0.118 4.223 4.340 0.002 0.000 0.207 68 L C 2.294 179.435 176.870 0.452 0.000 1.078 68 L CA 1.766 56.837 54.840 0.385 0.000 0.749 68 L CB -0.797 41.372 42.059 0.183 0.000 0.901 68 L HN 0.312 nan 8.230 nan 0.000 0.433 69 N N -0.436 118.428 118.700 0.273 0.000 2.091 69 N HA -0.220 4.521 4.740 0.002 0.000 0.193 69 N C 2.015 177.648 175.510 0.206 0.000 1.021 69 N CA 1.748 54.931 53.050 0.221 0.000 0.862 69 N CB -0.679 37.883 38.487 0.125 0.000 1.018 69 N HN 0.577 nan 8.380 nan 0.000 0.429 70 S N -0.291 115.523 115.700 0.191 0.000 2.402 70 S HA -0.029 4.442 4.470 0.002 0.000 0.229 70 S C 2.003 176.722 174.600 0.199 0.000 1.021 70 S CA 0.474 58.728 58.200 0.091 0.000 0.974 70 S CB -0.782 62.477 63.200 0.097 0.000 0.800 70 S HN 0.210 nan 8.310 nan 0.000 0.484 71 F N 2.727 122.832 119.950 0.258 0.000 2.126 71 F HA -0.073 4.456 4.527 0.002 0.000 0.299 71 F C 2.914 178.724 175.800 0.017 0.000 1.096 71 F CA 1.528 59.631 58.000 0.171 0.000 1.255 71 F CB -0.579 38.496 39.000 0.125 0.000 0.997 71 F HN 0.193 nan 8.300 nan 0.000 0.479 72 S N -0.389 115.517 115.700 0.344 0.000 2.383 72 S HA -0.165 4.307 4.470 0.002 0.000 0.227 72 S C 1.536 176.194 174.600 0.097 0.000 1.026 72 S CA 1.255 59.614 58.200 0.264 0.000 0.981 72 S CB -0.358 63.155 63.200 0.522 0.000 0.818 72 S HN 0.344 nan 8.310 nan 0.000 0.472 73 D N 1.762 122.190 120.400 0.047 0.000 2.104 73 D HA -0.066 4.575 4.640 0.002 0.000 0.194 73 D C 2.179 178.405 176.300 -0.124 0.000 0.994 73 D CA 1.409 55.363 54.000 -0.076 0.000 0.830 73 D CB -0.924 39.764 40.800 -0.187 0.000 0.959 73 D HN 0.480 nan 8.370 nan 0.000 0.452 74 G N 0.361 109.093 108.800 -0.112 0.000 2.443 74 G HA2 -0.179 3.782 3.960 0.002 0.000 0.219 74 G HA3 -0.179 3.782 3.960 0.002 0.000 0.219 74 G C 1.562 176.444 174.900 -0.030 0.000 1.131 74 G CA 0.159 45.260 45.100 0.001 0.000 0.775 74 G HN 0.132 nan 8.290 nan 0.000 0.547 75 L N 0.647 121.833 121.223 -0.061 0.000 2.056 75 L HA 0.052 4.393 4.340 0.002 0.000 0.207 75 L C 2.715 179.554 176.870 -0.052 0.000 1.078 75 L CA 1.359 56.136 54.840 -0.104 0.000 0.749 75 L CB -0.473 41.443 42.059 -0.238 0.000 0.901 75 L HN 0.088 nan 8.230 nan 0.000 0.433 76 K N -0.489 119.894 120.400 -0.028 0.000 2.057 76 K HA -0.075 4.246 4.320 0.002 0.000 0.207 76 K C 0.754 177.337 176.600 -0.029 0.000 1.049 76 K CA 0.903 57.182 56.287 -0.014 0.000 0.931 76 K CB -0.279 32.218 32.500 -0.006 0.000 0.714 76 K HN 0.318 nan 8.250 nan 0.000 0.440 77 N N 1.556 120.226 118.700 -0.050 0.000 2.538 77 N HA 0.116 4.857 4.740 0.002 0.000 0.291 77 N C 1.172 176.645 175.510 -0.063 0.000 1.323 77 N CA -0.006 53.009 53.050 -0.058 0.000 0.934 77 N CB 0.378 38.815 38.487 -0.084 0.000 1.255 77 N HN 0.220 nan 8.380 nan 0.000 0.509 78 I N -1.983 118.557 120.570 -0.049 0.000 2.423 78 I HA -0.246 3.925 4.170 0.002 0.000 0.254 78 I C 0.955 177.041 176.117 -0.051 0.000 1.151 78 I CA 1.343 62.609 61.300 -0.057 0.000 1.421 78 I CB -0.524 37.485 38.000 0.015 0.000 1.079 78 I HN -0.040 nan 8.210 nan 0.000 0.431 79 D N 0.857 121.246 120.400 -0.019 0.000 2.178 79 D HA -0.173 4.469 4.640 0.002 0.000 0.202 79 D C 0.761 177.039 176.300 -0.037 0.000 0.974 79 D CA 1.024 55.022 54.000 -0.003 0.000 0.841 79 D CB -0.185 40.614 40.800 -0.001 0.000 0.953 79 D HN 0.326 nan 8.370 nan 0.000 0.478 80 D N -0.807 119.555 120.400 -0.064 0.000 2.468 80 D HA 0.198 4.839 4.640 0.002 0.000 0.272 80 D C 0.653 176.900 176.300 -0.088 0.000 1.221 80 D CA -0.344 53.610 54.000 -0.076 0.000 0.860 80 D CB 0.465 41.233 40.800 -0.054 0.000 1.190 80 D HN 0.025 nan 8.370 nan 0.000 0.509 81 L N 1.459 122.604 121.223 -0.129 0.000 2.093 81 L HA -0.078 4.263 4.340 0.002 0.000 0.208 81 L C 2.291 179.173 176.870 0.020 0.000 1.085 81 L CA 0.907 55.714 54.840 -0.056 0.000 0.755 81 L CB -0.034 41.902 42.059 -0.206 0.000 0.904 81 L HN 0.205 nan 8.230 nan 0.000 0.435 82 K N 0.011 120.370 120.400 -0.068 0.000 2.020 82 K HA -0.172 4.149 4.320 0.002 0.000 0.212 82 K C 2.143 178.755 176.600 0.020 0.000 1.050 82 K CA 1.546 57.806 56.287 -0.045 0.000 0.929 82 K CB -0.695 31.694 32.500 -0.184 0.000 0.714 82 K HN 0.401 nan 8.250 nan 0.000 0.443 83 G N 1.138 109.927 108.800 -0.018 0.000 2.491 83 G HA2 -0.310 3.651 3.960 0.002 0.000 0.218 83 G HA3 -0.310 3.651 3.960 0.002 0.000 0.218 83 G C 1.644 176.510 174.900 -0.056 0.000 1.180 83 G CA 1.175 46.262 45.100 -0.023 0.000 0.774 83 G HN 0.396 nan 8.290 nan 0.000 0.562 84 A N -0.328 122.429 122.820 -0.106 0.000 2.019 84 A HA 0.217 4.538 4.320 0.002 0.000 0.219 84 A C 1.736 179.049 177.584 -0.452 0.000 1.164 84 A CA 1.028 52.901 52.037 -0.274 0.000 0.644 84 A CB -0.313 18.486 19.000 -0.335 0.000 0.805 84 A HN 0.341 nan 8.150 nan 0.000 0.449 85 F N -1.391 118.501 119.950 -0.096 0.000 2.654 85 F HA 0.428 4.956 4.527 0.002 0.000 0.303 85 F C 2.031 177.808 175.800 -0.038 0.000 1.099 85 F CA -0.068 57.873 58.000 -0.099 0.000 1.270 85 F CB 0.041 38.939 39.000 -0.170 0.000 1.024 85 F HN 0.215 nan 8.300 nan 0.000 0.548 86 A N 0.466 123.343 122.820 0.094 0.000 1.858 86 A HA -0.182 4.139 4.320 0.002 0.000 0.216 86 A C 2.321 179.945 177.584 0.067 0.000 1.190 86 A CA 1.604 53.697 52.037 0.094 0.000 0.617 86 A CB -0.324 18.713 19.000 0.062 0.000 0.827 86 A HN 0.284 nan 8.150 nan 0.000 0.443 87 K N -0.682 119.737 120.400 0.030 0.000 2.097 87 K HA 0.058 4.379 4.320 0.002 0.000 0.205 87 K C 1.890 178.522 176.600 0.054 0.000 1.050 87 K CA 1.005 57.305 56.287 0.021 0.000 0.938 87 K CB -0.286 32.211 32.500 -0.006 0.000 0.718 87 K HN 0.446 nan 8.250 nan 0.000 0.442 88 L N 0.282 121.561 121.223 0.093 0.000 2.056 88 L HA -0.189 4.152 4.340 0.002 0.000 0.207 88 L C 2.588 179.625 176.870 0.277 0.000 1.078 88 L CA 0.948 55.904 54.840 0.194 0.000 0.749 88 L CB -0.414 41.797 42.059 0.253 0.000 0.901 88 L HN 0.183 nan 8.230 nan 0.000 0.433 89 S N -0.144 115.667 115.700 0.185 0.000 2.370 89 S HA -0.246 4.226 4.470 0.002 0.000 0.226 89 S C 1.832 176.468 174.600 0.060 0.000 1.033 89 S CA 1.765 60.069 58.200 0.173 0.000 1.011 89 S CB -0.129 63.181 63.200 0.184 0.000 0.852 89 S HN 0.462 nan 8.310 nan 0.000 0.457 90 E N 0.194 120.409 120.200 0.025 0.000 2.106 90 E HA -0.107 4.244 4.350 0.002 0.000 0.192 90 E C 2.090 178.646 176.600 -0.073 0.000 0.984 90 E CA 1.137 57.512 56.400 -0.042 0.000 0.806 90 E CB -0.255 29.438 29.700 -0.012 0.000 0.750 90 E HN 0.470 nan 8.360 nan 0.000 0.458 91 L N 0.440 121.646 121.223 -0.029 0.000 2.046 91 L HA -0.182 4.159 4.340 0.002 0.000 0.208 91 L C 1.885 178.652 176.870 -0.172 0.000 1.077 91 L CA 1.963 56.742 54.840 -0.101 0.000 0.747 91 L CB -0.230 41.765 42.059 -0.107 0.000 0.896 91 L HN 0.070 nan 8.230 nan 0.000 0.432 92 H N -2.152 116.875 119.070 -0.071 0.000 2.462 92 H HA -0.097 4.460 4.556 0.002 0.000 0.292 92 H C 2.215 177.467 175.328 -0.125 0.000 1.049 92 H CA 1.348 57.394 56.048 -0.003 0.000 1.334 92 H CB -0.447 29.454 29.762 0.231 0.000 1.404 92 H HN 0.527 nan 8.280 nan 0.000 0.544 93 C N 0.534 119.626 119.300 -0.346 0.000 3.083 93 C HA -0.112 4.350 4.460 0.002 0.000 0.291 93 C C 2.274 177.056 174.990 -0.348 0.000 1.277 93 C CA 1.043 59.668 59.018 -0.655 0.000 1.748 93 C CB -0.502 26.630 27.740 -1.013 0.000 2.149 93 C HN 0.574 nan 8.230 nan 0.000 0.480 94 D N -0.106 120.140 120.400 -0.257 0.000 2.218 94 D HA -0.125 4.516 4.640 0.002 0.000 0.204 94 D C 1.963 178.073 176.300 -0.317 0.000 0.976 94 D CA 1.342 55.244 54.000 -0.164 0.000 0.853 94 D CB -0.304 40.481 40.800 -0.026 0.000 0.939 94 D HN 0.662 nan 8.370 nan 0.000 0.481 95 K N -0.015 120.143 120.400 -0.404 0.000 2.325 95 K HA 0.123 4.444 4.320 0.002 0.000 0.203 95 K C 1.882 178.170 176.600 -0.520 0.000 1.128 95 K CA -0.009 56.047 56.287 -0.385 0.000 0.931 95 K CB 0.332 32.712 32.500 -0.201 0.000 1.125 95 K HN -0.039 nan 8.250 nan 0.000 0.487 96 L N 0.595 121.580 121.223 -0.398 0.000 2.554 96 L HA 0.172 4.513 4.340 0.002 0.000 0.225 96 L C -0.268 176.620 176.870 0.030 0.000 1.104 96 L CA -0.137 54.598 54.840 -0.175 0.000 0.866 96 L CB -0.143 41.806 42.059 -0.182 0.000 1.047 96 L HN 0.300 nan 8.230 nan 0.000 0.468 97 H N -0.700 118.444 119.070 0.123 0.000 2.692 97 H HA -0.111 4.446 4.556 0.002 0.000 0.316 97 H C -0.236 175.250 175.328 0.264 0.000 1.176 97 H CA 0.143 56.297 56.048 0.176 0.000 1.142 97 H CB -2.002 27.849 29.762 0.148 0.000 1.475 97 H HN 0.094 nan 8.280 nan 0.000 0.423 98 V N 1.156 121.229 119.914 0.265 0.000 2.465 98 V HA 0.055 4.177 4.120 0.002 0.000 0.279 98 V C 0.999 177.133 176.094 0.067 0.000 1.045 98 V CA -0.548 61.796 62.300 0.073 0.000 0.938 98 V CB 2.027 33.820 31.823 -0.051 0.000 0.986 98 V HN 0.265 nan 8.190 nan 0.000 0.467 99 D N 6.768 127.137 120.400 -0.051 0.000 2.346 99 D HA 0.153 4.794 4.640 0.002 0.000 0.260 99 D C -1.525 174.390 176.300 -0.642 0.000 1.252 99 D CA -1.863 52.003 54.000 -0.223 0.000 0.895 99 D CB 1.747 42.491 40.800 -0.092 0.000 1.097 99 D HN 0.226 nan 8.370 nan 0.000 0.489 100 P HA -0.154 nan 4.420 nan 0.000 0.220 100 P C 0.991 177.703 177.300 -0.980 0.000 1.144 100 P CA 0.728 62.861 63.100 -1.611 0.000 0.800 100 P CB 0.338 31.387 31.700 -1.086 0.000 0.772 101 E N -0.493 119.394 120.200 -0.522 0.000 2.171 101 E HA -0.178 4.173 4.350 0.002 0.000 0.197 101 E C 1.525 177.996 176.600 -0.214 0.000 0.997 101 E CA 0.963 57.199 56.400 -0.274 0.000 0.810 101 E CB -0.895 28.706 29.700 -0.166 0.000 0.738 101 E HN 0.342 nan 8.360 nan 0.000 0.467 102 N N 0.156 118.700 118.700 -0.261 0.000 2.453 102 N HA -0.092 4.649 4.740 0.002 0.000 0.183 102 N C 1.442 176.939 175.510 -0.022 0.000 1.041 102 N CA 0.380 53.357 53.050 -0.121 0.000 0.900 102 N CB -0.293 38.159 38.487 -0.059 0.000 0.961 102 N HN 0.133 nan 8.380 nan 0.000 0.443 103 F N 1.854 121.746 119.950 -0.096 0.000 2.171 103 F HA -0.107 4.422 4.527 0.002 0.000 0.300 103 F C 2.294 178.060 175.800 -0.057 0.000 1.090 103 F CA 0.748 58.688 58.000 -0.100 0.000 1.293 103 F CB -0.814 38.095 39.000 -0.150 0.000 1.013 103 F HN 0.205 nan 8.300 nan 0.000 0.486 104 R N 0.771 121.345 120.500 0.123 0.000 2.189 104 R HA -0.101 4.240 4.340 0.002 0.000 0.223 104 R C 1.800 178.127 176.300 0.045 0.000 1.092 104 R CA 1.270 57.416 56.100 0.077 0.000 0.989 104 R CB -0.994 29.336 30.300 0.049 0.000 0.876 104 R HN 0.302 nan 8.270 nan 0.000 0.457 105 L N 0.363 121.569 121.223 -0.028 0.000 2.141 105 L HA -0.098 4.243 4.340 0.002 0.000 0.209 105 L C 2.282 179.145 176.870 -0.011 0.000 1.094 105 L CA 0.440 55.192 54.840 -0.146 0.000 0.763 105 L CB -0.399 41.349 42.059 -0.517 0.000 0.908 105 L HN 0.200 nan 8.230 nan 0.000 0.437 106 L N 0.223 121.476 121.223 0.050 0.000 2.095 106 L HA 0.076 4.417 4.340 0.002 0.000 0.204 106 L C 2.412 179.340 176.870 0.097 0.000 1.080 106 L CA 1.808 56.707 54.840 0.097 0.000 0.759 106 L CB -1.139 41.010 42.059 0.151 0.000 0.914 106 L HN 0.085 nan 8.230 nan 0.000 0.439 107 G N -0.393 108.492 108.800 0.142 0.000 2.446 107 G HA2 -0.331 3.631 3.960 0.002 0.000 0.217 107 G HA3 -0.331 3.631 3.960 0.002 0.000 0.217 107 G C 1.452 176.398 174.900 0.077 0.000 1.168 107 G CA 0.940 46.125 45.100 0.143 0.000 0.771 107 G HN 0.426 nan 8.290 nan 0.000 0.551 108 N N 0.417 119.170 118.700 0.087 0.000 2.039 108 N HA -0.101 4.640 4.740 0.002 0.000 0.193 108 N C 2.384 177.933 175.510 0.066 0.000 1.044 108 N CA 1.255 54.360 53.050 0.091 0.000 0.847 108 N CB -1.016 37.540 38.487 0.116 0.000 1.030 108 N HN 0.124 nan 8.380 nan 0.000 0.422 109 V N 1.762 121.730 119.914 0.090 0.000 2.363 109 V HA -0.233 3.889 4.120 0.002 0.000 0.254 109 V C 2.375 178.435 176.094 -0.056 0.000 1.074 109 V CA 1.404 63.731 62.300 0.044 0.000 1.069 109 V CB -0.557 31.322 31.823 0.094 0.000 0.659 109 V HN 0.241 nan 8.190 nan 0.000 0.455 110 L N -0.297 120.874 121.223 -0.086 0.000 2.056 110 L HA -0.074 4.268 4.340 0.002 0.000 0.207 110 L C 2.310 179.047 176.870 -0.222 0.000 1.078 110 L CA 1.789 56.516 54.840 -0.188 0.000 0.749 110 L CB -0.468 41.425 42.059 -0.278 0.000 0.901 110 L HN 0.124 nan 8.230 nan 0.000 0.433 111 V N -1.071 118.757 119.914 -0.142 0.000 2.490 111 V HA -0.322 3.799 4.120 0.002 0.000 0.250 111 V C 2.601 178.541 176.094 -0.256 0.000 1.061 111 V CA 1.760 63.968 62.300 -0.153 0.000 1.064 111 V CB -0.801 31.070 31.823 0.080 0.000 0.670 111 V HN 0.652 nan 8.190 nan 0.000 0.461 112 C N -0.901 118.314 119.300 -0.141 0.000 2.440 112 C HA -0.069 4.393 4.460 0.002 0.000 0.278 112 C C 2.720 177.607 174.990 -0.171 0.000 1.295 112 C CA 0.627 59.577 59.018 -0.113 0.000 1.738 112 C CB -0.703 27.012 27.740 -0.043 0.000 1.987 112 C HN 0.441 nan 8.230 nan 0.000 0.492 113 V N 1.045 120.810 119.914 -0.249 0.000 2.427 113 V HA -0.175 3.946 4.120 0.002 0.000 0.248 113 V C 2.290 178.100 176.094 -0.474 0.000 1.051 113 V CA 1.704 63.792 62.300 -0.353 0.000 1.048 113 V CB -0.538 31.043 31.823 -0.404 0.000 0.666 113 V HN 0.546 nan 8.190 nan 0.000 0.456 114 L N 0.127 121.050 121.223 -0.500 0.000 2.017 114 L HA -0.138 4.203 4.340 0.002 0.000 0.208 114 L C 2.798 179.346 176.870 -0.536 0.000 1.073 114 L CA 1.581 56.117 54.840 -0.506 0.000 0.745 114 L CB -0.997 40.585 42.059 -0.794 0.000 0.894 114 L HN 0.337 nan 8.230 nan 0.000 0.432 115 A N -0.441 121.907 122.820 -0.787 0.000 1.859 115 A HA -0.332 3.990 4.320 0.002 0.000 0.217 115 A C 2.343 179.907 177.584 -0.035 0.000 1.198 115 A CA 2.163 53.987 52.037 -0.356 0.000 0.629 115 A CB -1.192 17.723 19.000 -0.142 0.000 0.830 115 A HN 0.549 nan 8.150 nan 0.000 0.446 116 H N -0.970 118.044 119.070 -0.094 0.000 2.353 116 H HA -0.204 4.353 4.556 0.002 0.000 0.298 116 H C 2.038 177.396 175.328 0.050 0.000 1.103 116 H CA 2.428 58.483 56.048 0.012 0.000 1.293 116 H CB -0.134 29.658 29.762 0.049 0.000 1.372 116 H HN 0.648 nan 8.280 nan 0.000 0.501 117 H N -1.016 117.969 119.070 -0.142 0.000 2.372 117 H HA 0.012 4.569 4.556 0.002 0.000 0.301 117 H C 1.649 176.675 175.328 -0.503 0.000 1.065 117 H CA 1.272 57.077 56.048 -0.404 0.000 1.364 117 H CB -0.447 28.900 29.762 -0.692 0.000 1.406 117 H HN 0.300 nan 8.280 nan 0.000 0.521 118 F N -0.127 119.875 119.950 0.087 0.000 2.727 118 F HA 0.262 4.790 4.527 0.002 0.000 0.302 118 F C 1.980 177.847 175.800 0.111 0.000 1.097 118 F CA 0.400 58.458 58.000 0.096 0.000 1.330 118 F CB -0.232 38.851 39.000 0.138 0.000 1.084 118 F HN 0.287 nan 8.300 nan 0.000 0.578 119 G N 1.203 110.123 108.800 0.201 0.000 2.702 119 G HA2 -0.530 3.431 3.960 0.002 0.000 0.342 119 G HA3 -0.530 3.431 3.960 0.002 0.000 0.342 119 G C 1.169 176.216 174.900 0.244 0.000 1.258 119 G CA 1.343 46.544 45.100 0.169 0.000 0.990 119 G HN 0.444 nan 8.290 nan 0.000 0.548 120 H N 1.441 120.590 119.070 0.132 0.000 2.491 120 H HA 0.043 4.601 4.556 0.002 0.000 0.290 120 H C 2.158 177.570 175.328 0.140 0.000 1.050 120 H CA 2.082 58.200 56.048 0.117 0.000 1.309 120 H CB -0.188 29.619 29.762 0.075 0.000 1.392 120 H HN 0.448 nan 8.280 nan 0.000 0.554 121 D N -0.296 120.195 120.400 0.152 0.000 2.219 121 D HA -0.135 4.506 4.640 0.002 0.000 0.205 121 D C 0.270 176.639 176.300 0.115 0.000 0.970 121 D CA 0.547 54.609 54.000 0.104 0.000 0.851 121 D CB -0.419 40.498 40.800 0.195 0.000 0.943 121 D HN 0.331 nan 8.370 nan 0.000 0.488 122 F N 2.550 122.534 119.950 0.056 0.000 2.662 122 F HA 0.095 4.623 4.527 0.002 0.000 0.365 122 F C 0.457 176.260 175.800 0.004 0.000 1.222 122 F CA -1.012 57.019 58.000 0.052 0.000 1.315 122 F CB -1.012 38.057 39.000 0.115 0.000 1.711 122 F HN -0.152 nan 8.300 nan 0.000 0.651 123 N N 1.849 120.424 118.700 -0.208 0.000 2.381 123 N HA 0.247 4.989 4.740 0.002 0.000 0.254 123 N C -2.144 173.220 175.510 -0.243 0.000 1.264 123 N CA -1.518 51.406 53.050 -0.210 0.000 0.942 123 N CB 0.027 38.388 38.487 -0.210 0.000 1.190 123 N HN -0.005 nan 8.380 nan 0.000 0.495 124 P HA -0.147 nan 4.420 nan 0.000 0.218 124 P C 0.818 178.035 177.300 -0.138 0.000 1.148 124 P CA 1.473 64.500 63.100 -0.122 0.000 0.822 124 P CB 0.161 31.824 31.700 -0.061 0.000 0.784 125 Q N -1.145 118.574 119.800 -0.134 0.000 2.096 125 Q HA -0.043 4.298 4.340 0.002 0.000 0.197 125 Q C 2.184 178.095 176.000 -0.149 0.000 0.964 125 Q CA 0.914 56.646 55.803 -0.118 0.000 0.838 125 Q CB -1.403 27.279 28.738 -0.093 0.000 0.906 125 Q HN 0.049 nan 8.270 nan 0.000 0.444 126 V N 1.036 120.834 119.914 -0.193 0.000 2.287 126 V HA -0.336 3.785 4.120 0.002 0.000 0.248 126 V C 2.399 178.344 176.094 -0.249 0.000 1.053 126 V CA 2.290 64.466 62.300 -0.206 0.000 1.027 126 V CB -0.643 31.054 31.823 -0.210 0.000 0.646 126 V HN 0.506 nan 8.190 nan 0.000 0.447 127 Q N 0.052 119.534 119.800 -0.529 0.000 2.096 127 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 127 Q C 2.125 178.103 176.000 -0.038 0.000 0.982 127 Q CA 2.194 57.732 55.803 -0.442 0.000 0.850 127 Q CB -0.315 28.182 28.738 -0.401 0.000 0.901 127 Q HN 0.622 nan 8.270 nan 0.000 0.422 128 A N 0.377 123.152 122.820 -0.074 0.000 2.015 128 A HA 0.011 4.332 4.320 0.002 0.000 0.219 128 A C 2.168 179.734 177.584 -0.030 0.000 1.163 128 A CA 1.380 53.399 52.037 -0.031 0.000 0.646 128 A CB -0.630 18.337 19.000 -0.055 0.000 0.806 128 A HN 0.576 nan 8.150 nan 0.000 0.448 129 A N -1.089 121.689 122.820 -0.070 0.000 1.874 129 A HA 0.150 4.471 4.320 0.002 0.000 0.214 129 A C 1.786 179.312 177.584 -0.096 0.000 1.189 129 A CA 1.086 53.044 52.037 -0.132 0.000 0.615 129 A CB -0.682 18.177 19.000 -0.235 0.000 0.830 129 A HN 0.407 nan 8.150 nan 0.000 0.443 130 F N 0.605 120.569 119.950 0.024 0.000 2.307 130 F HA -0.167 4.361 4.527 0.002 0.000 0.301 130 F C 2.636 178.501 175.800 0.108 0.000 1.076 130 F CA 1.390 59.447 58.000 0.094 0.000 1.383 130 F CB -0.019 39.101 39.000 0.200 0.000 1.055 130 F HN 0.244 nan 8.300 nan 0.000 0.526 131 Q N 0.073 120.015 119.800 0.237 0.000 2.137 131 Q HA -0.113 4.229 4.340 0.002 0.000 0.198 131 Q C 2.199 178.287 176.000 0.147 0.000 0.960 131 Q CA 0.925 56.834 55.803 0.178 0.000 0.847 131 Q CB -0.331 28.481 28.738 0.123 0.000 0.915 131 Q HN 0.403 nan 8.270 nan 0.000 0.448 132 K N 0.162 120.626 120.400 0.107 0.000 2.097 132 K HA -0.082 4.240 4.320 0.002 0.000 0.206 132 K C 2.150 178.950 176.600 0.334 0.000 1.049 132 K CA 0.944 57.303 56.287 0.122 0.000 0.933 132 K CB 0.118 32.573 32.500 -0.075 0.000 0.717 132 K HN -0.028 nan 8.250 nan 0.000 0.442 133 V N 1.042 121.107 119.914 0.253 0.000 2.261 133 V HA -0.236 3.886 4.120 0.002 0.000 0.246 133 V C 2.318 178.508 176.094 0.160 0.000 1.047 133 V CA 1.983 64.414 62.300 0.218 0.000 1.015 133 V CB -0.537 31.362 31.823 0.127 0.000 0.642 133 V HN 0.269 nan 8.190 nan 0.000 0.446 134 V N -0.728 119.316 119.914 0.216 0.000 2.515 134 V HA -0.088 4.033 4.120 0.002 0.000 0.250 134 V C 2.324 178.474 176.094 0.092 0.000 1.058 134 V CA 1.939 64.367 62.300 0.213 0.000 1.064 134 V CB -1.172 30.806 31.823 0.259 0.000 0.675 134 V HN 0.389 nan 8.190 nan 0.000 0.461 135 A N 0.957 123.839 122.820 0.104 0.000 2.021 135 A HA 0.284 4.605 4.320 0.002 0.000 0.216 135 A C 2.297 179.900 177.584 0.031 0.000 1.163 135 A CA 1.219 53.301 52.037 0.074 0.000 0.676 135 A CB -1.086 17.976 19.000 0.105 0.000 0.818 135 A HN 0.644 nan 8.150 nan 0.000 0.453 136 G N -0.307 108.515 108.800 0.037 0.000 2.402 136 G HA2 -0.082 3.879 3.960 0.002 0.000 0.216 136 G HA3 -0.082 3.879 3.960 0.002 0.000 0.216 136 G C 1.490 176.197 174.900 -0.322 0.000 1.162 136 G CA 1.216 46.200 45.100 -0.193 0.000 0.777 136 G HN 0.257 nan 8.290 nan 0.000 0.539 137 V N 1.640 121.340 119.914 -0.358 0.000 2.295 137 V HA -0.141 3.980 4.120 0.002 0.000 0.246 137 V C 3.356 179.061 176.094 -0.648 0.000 1.049 137 V CA 2.082 63.959 62.300 -0.705 0.000 1.024 137 V CB -0.919 30.386 31.823 -0.863 0.000 0.648 137 V HN 0.472 nan 8.190 nan 0.000 0.447 138 A N 0.223 122.838 122.820 -0.341 0.000 1.883 138 A HA -0.329 3.992 4.320 0.002 0.000 0.217 138 A C 2.026 179.582 177.584 -0.046 0.000 1.186 138 A CA 2.605 54.554 52.037 -0.146 0.000 0.624 138 A CB -0.983 18.039 19.000 0.037 0.000 0.822 138 A HN 0.648 nan 8.150 nan 0.000 0.444 139 N N -0.146 118.517 118.700 -0.061 0.000 2.104 139 N HA -0.100 4.641 4.740 0.002 0.000 0.190 139 N C 1.845 177.346 175.510 -0.015 0.000 1.024 139 N CA 1.682 54.722 53.050 -0.016 0.000 0.853 139 N CB -0.289 38.181 38.487 -0.029 0.000 1.008 139 N HN 0.501 nan 8.380 nan 0.000 0.424 140 A N 0.091 122.832 122.820 -0.132 0.000 1.930 140 A HA -0.050 4.272 4.320 0.002 0.000 0.217 140 A C 2.008 179.585 177.584 -0.012 0.000 1.175 140 A CA 0.899 52.887 52.037 -0.081 0.000 0.627 140 A CB -0.584 18.332 19.000 -0.140 0.000 0.815 140 A HN 0.261 nan 8.150 nan 0.000 0.443 141 L N -0.859 120.239 121.223 -0.209 0.000 2.376 141 L HA 0.089 4.431 4.340 0.002 0.000 0.219 141 L C 2.390 179.391 176.870 0.219 0.000 1.133 141 L CA 1.518 56.227 54.840 -0.219 0.000 0.816 141 L CB -0.293 41.219 42.059 -0.913 0.000 0.933 141 L HN 0.335 nan 8.230 nan 0.000 0.449 142 A N -2.633 120.362 122.820 0.292 0.000 2.195 142 A HA -0.089 4.232 4.320 0.002 0.000 0.210 142 A C 2.144 179.935 177.584 0.345 0.000 1.165 142 A CA 0.386 52.625 52.037 0.336 0.000 0.806 142 A CB -0.850 18.227 19.000 0.128 0.000 0.847 142 A HN 0.589 nan 8.150 nan 0.000 0.482 143 H N 0.225 119.413 119.070 0.196 0.000 2.495 143 H HA 0.106 4.663 4.556 0.002 0.000 0.287 143 H C 0.701 176.136 175.328 0.178 0.000 1.033 143 H CA 1.148 57.281 56.048 0.142 0.000 1.307 143 H CB 0.172 29.982 29.762 0.080 0.000 1.401 143 H HN 0.357 nan 8.280 nan 0.000 0.555 144 K N 0.365 120.834 120.400 0.116 0.000 2.440 144 K HA 0.063 4.385 4.320 0.002 0.000 0.206 144 K C -0.802 175.873 176.600 0.125 0.000 1.025 144 K CA -0.332 55.967 56.287 0.020 0.000 1.135 144 K CB 0.407 32.927 32.500 0.033 0.000 0.856 144 K HN 0.177 nan 8.250 nan 0.000 0.502 145 Y N 1.367 121.708 120.300 0.069 0.000 2.411 145 Y HA -0.006 4.545 4.550 0.001 0.000 0.333 145 Y C 0.899 176.849 175.900 0.083 0.000 1.186 145 Y CA 0.257 58.397 58.100 0.067 0.000 1.381 145 Y CB 0.511 38.988 38.460 0.028 0.000 1.273 145 Y HN 0.276 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.076 56.048 0.047 0.000 1.023 146 H CB 0.000 29.762 29.762 0.000 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496