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 1tj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.701 174.600 0.168 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 L N 1.549 122.894 121.223 0.203 0.000 2.043 2 L HA 0.068 4.408 4.340 0.000 0.000 0.212 2 L C 2.112 179.133 176.870 0.252 0.000 1.075 2 L CA 1.846 56.867 54.840 0.301 0.000 0.752 2 L CB -0.997 41.214 42.059 0.253 0.000 0.891 2 L HN 0.832 nan 8.230 nan 0.000 0.432 3 L N -0.982 120.332 121.223 0.152 0.000 2.046 3 L HA -0.222 4.118 4.340 0.000 0.000 0.208 3 L C 2.513 179.453 176.870 0.117 0.000 1.077 3 L CA 1.504 56.410 54.840 0.111 0.000 0.747 3 L CB -0.439 41.660 42.059 0.067 0.000 0.896 3 L HN 0.357 nan 8.230 nan 0.000 0.432 4 E N -0.646 119.616 120.200 0.102 0.000 2.072 4 E HA -0.241 4.109 4.350 0.000 0.000 0.191 4 E C 1.990 178.751 176.600 0.268 0.000 0.985 4 E CA 1.086 57.550 56.400 0.107 0.000 0.801 4 E CB -0.122 29.505 29.700 -0.121 0.000 0.750 4 E HN 0.297 nan 8.360 nan 0.000 0.452 5 F N 1.326 121.365 119.950 0.149 0.000 2.126 5 F HA -0.107 4.420 4.527 0.000 0.000 0.299 5 F C 2.117 177.986 175.800 0.114 0.000 1.096 5 F CA 1.764 59.866 58.000 0.169 0.000 1.255 5 F CB -0.876 38.255 39.000 0.217 0.000 0.997 5 F HN -0.035 nan 8.300 nan 0.000 0.479 6 G N -0.128 108.714 108.800 0.069 0.000 2.422 6 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 6 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 6 G C 1.792 176.683 174.900 -0.015 0.000 1.146 6 G CA 0.909 45.972 45.100 -0.061 0.000 0.769 6 G HN 0.438 nan 8.290 nan 0.000 0.547 7 K N -0.311 120.128 120.400 0.065 0.000 2.057 7 K HA 0.071 4.391 4.320 0.000 0.000 0.206 7 K C 2.413 179.078 176.600 0.109 0.000 1.050 7 K CA 1.047 57.385 56.287 0.085 0.000 0.935 7 K CB -0.253 32.314 32.500 0.112 0.000 0.715 7 K HN 0.320 nan 8.250 nan 0.000 0.439 8 M N 0.856 120.548 119.600 0.153 0.000 2.108 8 M HA -0.170 4.310 4.480 0.000 0.000 0.261 8 M C 1.874 178.193 176.300 0.031 0.000 1.066 8 M CA 1.595 56.975 55.300 0.134 0.000 1.107 8 M CB -0.098 32.576 32.600 0.124 0.000 1.356 8 M HN 0.204 nan 8.290 nan 0.000 0.406 9 I N 0.158 120.683 120.570 -0.074 0.000 2.163 9 I HA -0.321 3.849 4.170 0.000 0.000 0.243 9 I C 2.324 178.403 176.117 -0.063 0.000 1.085 9 I CA 0.961 62.175 61.300 -0.144 0.000 1.347 9 I CB -0.512 37.272 38.000 -0.361 0.000 1.044 9 I HN 0.371 nan 8.210 nan 0.000 0.408 10 L N 0.948 122.152 121.223 -0.032 0.000 2.017 10 L HA -0.209 4.131 4.340 0.000 0.000 0.208 10 L C 2.365 179.243 176.870 0.014 0.000 1.073 10 L CA 1.883 56.721 54.840 -0.004 0.000 0.745 10 L CB -0.670 41.392 42.059 0.005 0.000 0.894 10 L HN 0.209 nan 8.230 nan 0.000 0.432 11 E N -0.708 119.515 120.200 0.037 0.000 2.085 11 E HA -0.290 4.060 4.350 0.000 0.000 0.194 11 E C 2.045 178.670 176.600 0.041 0.000 0.994 11 E CA 1.423 57.854 56.400 0.052 0.000 0.801 11 E CB -0.089 29.670 29.700 0.097 0.000 0.743 11 E HN 0.545 nan 8.360 nan 0.000 0.453 12 E N 0.041 120.262 120.200 0.034 0.000 2.072 12 E HA -0.114 4.236 4.350 0.000 0.000 0.190 12 E C 2.042 178.655 176.600 0.021 0.000 0.982 12 E CA 1.886 58.303 56.400 0.028 0.000 0.803 12 E CB 0.100 29.813 29.700 0.022 0.000 0.755 12 E HN 0.309 nan 8.360 nan 0.000 0.453 13 T N -3.587 110.975 114.554 0.013 0.000 2.990 13 T HA 0.441 4.791 4.350 0.000 0.000 0.249 13 T C 0.987 175.680 174.700 -0.011 0.000 1.039 13 T CA 0.349 62.455 62.100 0.010 0.000 1.036 13 T CB 0.243 69.128 68.868 0.027 0.000 0.994 13 T HN 0.366 nan 8.240 nan 0.000 0.489 17 L N 2.416 123.618 121.223 -0.036 0.000 2.410 17 L HA 0.123 4.463 4.340 0.000 0.000 0.273 17 L C 1.601 178.480 176.870 0.016 0.000 1.152 17 L CA 0.133 54.967 54.840 -0.010 0.000 0.855 17 L CB 0.933 42.984 42.059 -0.013 0.000 1.129 17 L HN 0.982 nan 8.230 nan 0.000 0.463 18 A N 5.324 128.159 122.820 0.024 0.000 1.908 18 A HA -0.039 4.281 4.320 0.000 0.000 0.218 18 A C 0.996 178.617 177.584 0.062 0.000 1.181 18 A CA 1.117 53.181 52.037 0.046 0.000 0.627 18 A CB -0.388 18.578 19.000 -0.055 0.000 0.818 18 A HN 0.617 nan 8.150 nan 0.000 0.445 19 I N 0.655 121.250 120.570 0.042 0.000 2.312 19 I HA 0.229 4.399 4.170 0.000 0.000 0.290 19 I C -1.714 174.415 176.117 0.020 0.000 1.008 19 I CA -1.567 59.759 61.300 0.044 0.000 1.226 19 I CB 1.881 39.910 38.000 0.049 0.000 1.371 19 I HN 0.147 nan 8.210 nan 0.000 0.468 20 P HA 0.183 nan 4.420 nan 0.000 0.274 20 P C 0.818 178.125 177.300 0.012 0.000 1.352 20 P CA 0.063 63.177 63.100 0.023 0.000 0.947 20 P CB 0.755 32.467 31.700 0.019 0.000 1.437 21 S N -0.555 115.109 115.700 -0.060 0.000 2.402 21 S HA -0.045 4.425 4.470 0.000 0.000 0.229 21 S C 0.687 175.080 174.600 -0.346 0.000 1.021 21 S CA 1.059 59.134 58.200 -0.210 0.000 0.974 21 S CB -0.522 62.386 63.200 -0.487 0.000 0.800 21 S HN 0.281 nan 8.310 nan 0.000 0.484 22 Y N 0.010 120.286 120.300 -0.040 0.000 2.626 22 Y HA 0.251 4.801 4.550 -0.000 0.000 0.248 22 Y C 1.908 177.831 175.900 0.038 0.000 1.147 22 Y CA -0.274 57.761 58.100 -0.108 0.000 1.219 22 Y CB 0.139 38.341 38.460 -0.430 0.000 1.279 22 Y HN 0.230 nan 8.280 nan 0.000 0.541 23 S N -1.157 114.656 115.700 0.187 0.000 2.501 23 S HA 0.016 4.486 4.470 0.000 0.000 0.220 23 S C 1.116 175.839 174.600 0.205 0.000 0.997 23 S CA 0.564 58.881 58.200 0.196 0.000 0.919 23 S CB -0.129 63.155 63.200 0.139 0.000 0.778 23 S HN 0.219 nan 8.310 nan 0.000 0.523 24 S N -0.528 115.290 115.700 0.196 0.000 3.041 24 S HA 0.332 4.802 4.470 0.000 0.000 0.250 24 S C -0.745 173.983 174.600 0.212 0.000 0.898 24 S CA -0.751 57.553 58.200 0.174 0.000 1.100 24 S CB -0.715 62.537 63.200 0.087 0.000 1.149 24 S HN 0.403 nan 8.310 nan 0.000 0.540 25 Y N 2.751 123.117 120.300 0.110 0.000 2.326 25 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 25 Y C 1.056 176.988 175.900 0.055 0.000 1.023 25 Y CA 1.175 59.312 58.100 0.062 0.000 1.143 25 Y CB 0.539 39.004 38.460 0.008 0.000 1.183 25 Y HN 0.732 nan 8.280 nan 0.000 0.485 26 G N 3.235 111.910 108.800 -0.208 0.000 2.564 26 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 26 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 26 G C 0.734 175.629 174.900 -0.009 0.000 1.242 26 G CA -0.010 44.894 45.100 -0.327 0.000 0.951 26 G HN 0.844 nan 8.290 nan 0.000 0.564 27 c N -1.274 117.306 118.600 -0.035 0.000 2.634 27 c HA 0.416 4.986 4.570 0.000 0.000 0.268 27 c C 1.879 175.770 174.090 -0.330 0.000 1.322 27 c CA 1.345 57.598 56.329 -0.126 0.000 1.737 27 c CB -1.042 41.339 42.510 -0.214 0.000 1.976 27 c HN 0.491 nan 8.230 nan 0.000 0.547 28 Y N -1.708 118.716 120.300 0.207 0.000 2.432 28 Y HA 0.267 4.817 4.550 -0.000 0.000 0.252 28 Y C 1.162 177.224 175.900 0.271 0.000 1.097 28 Y CA -0.366 57.876 58.100 0.236 0.000 1.250 28 Y CB -0.039 38.577 38.460 0.260 0.000 1.245 28 Y HN 0.092 nan 8.280 nan 0.000 0.522 29 c N 1.634 120.481 118.600 0.412 0.000 2.373 29 c HA 0.571 5.141 4.570 0.000 0.000 0.354 29 c C 1.612 175.930 174.090 0.378 0.000 1.249 29 c CA 0.375 56.953 56.329 0.415 0.000 1.784 29 c CB -0.333 42.435 42.510 0.430 0.000 2.408 29 c HN 0.924 nan 8.230 nan 0.000 0.542 30 G N 2.314 111.348 108.800 0.390 0.000 2.268 30 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 30 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 30 G C -0.043 175.183 174.900 0.543 0.000 1.010 30 G CA 0.438 45.782 45.100 0.406 0.000 0.618 30 G HN 0.704 nan 8.290 nan 0.000 0.516 31 W N 1.266 122.665 121.300 0.165 0.000 0.586 31 W HA 0.516 5.176 4.660 0.000 0.000 0.259 31 W C 0.990 177.554 176.519 0.075 0.000 0.755 31 W CA -0.611 56.804 57.345 0.116 0.000 1.324 31 W CB -0.038 29.477 29.460 0.091 0.000 0.943 31 W HN 0.602 nan 8.180 nan 0.000 0.439 32 G N 0.434 109.347 108.800 0.189 0.000 2.690 32 G HA2 0.398 4.358 3.960 0.000 0.000 0.239 32 G HA3 0.398 4.358 3.960 0.000 0.000 0.239 32 G C 0.805 175.707 174.900 0.004 0.000 1.233 32 G CA 0.899 46.046 45.100 0.079 0.000 0.847 32 G HN 0.591 nan 8.290 nan 0.000 0.588 33 G N -0.391 108.350 108.800 -0.099 0.000 4.227 33 G HA2 0.204 4.164 3.960 0.000 0.000 0.200 33 G HA3 0.204 4.164 3.960 0.000 0.000 0.200 33 G C 0.219 175.189 174.900 0.117 0.000 0.920 33 G CA 0.502 45.626 45.100 0.039 0.000 0.953 33 G HN 0.992 nan 8.290 nan 0.000 0.323 34 K N -0.510 119.848 120.400 -0.069 0.000 2.495 34 K HA 0.720 5.040 4.320 0.000 0.000 0.268 34 K C 0.023 176.623 176.600 -0.000 0.000 1.008 34 K CA -0.454 55.880 56.287 0.078 0.000 0.882 34 K CB 2.367 34.906 32.500 0.064 0.000 1.443 34 K HN 1.724 nan 8.250 nan 0.000 0.447 35 G N 0.114 109.001 108.800 0.145 0.000 2.612 35 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 35 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 35 G C -1.092 173.939 174.900 0.218 0.000 1.274 35 G CA -0.687 44.485 45.100 0.121 0.000 0.849 35 G HN 0.608 nan 8.290 nan 0.000 0.595 36 T N 3.543 118.158 114.554 0.102 0.000 2.749 36 T HA 0.551 4.901 4.350 0.000 0.000 0.295 36 T C -1.913 172.819 174.700 0.053 0.000 0.936 36 T CA -0.354 61.768 62.100 0.037 0.000 1.060 36 T CB 1.260 70.116 68.868 -0.021 0.000 0.904 36 T HN 0.503 nan 8.240 nan 0.000 0.500 37 P HA 0.079 nan 4.420 nan 0.000 0.265 37 P C 0.732 177.962 177.300 -0.116 0.000 1.187 37 P CA -0.295 62.840 63.100 0.058 0.000 0.766 37 P CB 0.619 32.294 31.700 -0.040 0.000 0.820 38 K N 1.566 121.801 120.400 -0.275 0.000 2.228 38 K HA 0.008 4.328 4.320 0.000 0.000 0.202 38 K C 0.654 177.019 176.600 -0.390 0.000 1.051 38 K CA 1.355 57.316 56.287 -0.544 0.000 0.960 38 K CB -0.415 31.269 32.500 -1.360 0.000 0.743 38 K HN 0.692 nan 8.250 nan 0.000 0.458 39 D N -3.221 117.047 120.400 -0.219 0.000 2.865 39 D HA 0.207 4.847 4.640 0.000 0.000 0.343 39 D C 0.477 176.788 176.300 0.018 0.000 1.372 39 D CA -0.047 53.918 54.000 -0.058 0.000 0.862 39 D CB 0.089 40.901 40.800 0.020 0.000 1.425 39 D HN -0.169 nan 8.370 nan 0.000 0.501 40 A N -0.263 122.593 122.820 0.059 0.000 1.902 40 A HA -0.055 4.266 4.320 0.000 0.000 0.217 40 A C 1.952 179.609 177.584 0.123 0.000 1.181 40 A CA 2.541 54.621 52.037 0.071 0.000 0.623 40 A CB -1.277 17.766 19.000 0.072 0.000 0.818 40 A HN 0.608 nan 8.150 nan 0.000 0.443 41 T N -0.154 114.502 114.554 0.169 0.000 2.684 41 T HA -0.160 4.190 4.350 0.000 0.000 0.267 41 T C 1.734 176.593 174.700 0.266 0.000 1.036 41 T CA 1.734 63.971 62.100 0.228 0.000 1.148 41 T CB -0.405 68.494 68.868 0.052 0.000 0.863 41 T HN 0.551 nan 8.240 nan 0.000 0.436 42 D N 0.658 121.209 120.400 0.253 0.000 2.178 42 D HA -0.046 4.594 4.640 0.000 0.000 0.201 42 D C 2.347 178.788 176.300 0.235 0.000 0.980 42 D CA 0.894 55.067 54.000 0.289 0.000 0.842 42 D CB -0.066 40.835 40.800 0.169 0.000 0.948 42 D HN 0.272 nan 8.370 nan 0.000 0.472 43 R N -0.517 120.060 120.500 0.128 0.000 2.120 43 R HA -0.070 4.270 4.340 0.000 0.000 0.234 43 R C 2.564 178.930 176.300 0.111 0.000 1.123 43 R CA 1.060 57.206 56.100 0.076 0.000 0.975 43 R CB -0.502 29.796 30.300 -0.004 0.000 0.866 43 R HN 0.304 nan 8.270 nan 0.000 0.446 44 c N -0.169 118.495 118.600 0.106 0.000 2.413 44 c HA -0.169 4.401 4.570 0.000 0.000 0.276 44 c C 2.905 177.013 174.090 0.030 0.000 1.248 44 c CA 0.321 56.646 56.329 -0.007 0.000 1.742 44 c CB -0.904 41.526 42.510 -0.134 0.000 2.017 44 c HN 0.611 nan 8.230 nan 0.000 0.481 45 c N -0.231 118.498 118.600 0.214 0.000 2.440 45 c HA -0.080 4.490 4.570 0.000 0.000 0.278 45 c C 2.420 176.626 174.090 0.194 0.000 1.295 45 c CA 0.729 57.225 56.329 0.280 0.000 1.738 45 c CB -1.641 41.130 42.510 0.436 0.000 1.987 45 c HN 0.672 nan 8.230 nan 0.000 0.492 46 F N 1.801 121.734 119.950 -0.028 0.000 2.069 46 F HA -0.182 4.345 4.527 0.000 0.000 0.298 46 F C 2.242 177.926 175.800 -0.193 0.000 1.113 46 F CA 1.971 59.779 58.000 -0.321 0.000 1.214 46 F CB -0.456 38.192 39.000 -0.587 0.000 0.978 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.259 120.172 119.914 -0.002 0.000 2.427 47 V HA -0.323 3.797 4.120 0.000 0.000 0.248 47 V C 2.536 178.524 176.094 -0.177 0.000 1.051 47 V CA 2.274 64.524 62.300 -0.083 0.000 1.048 47 V CB -1.068 30.758 31.823 0.004 0.000 0.666 47 V HN 0.540 nan 8.190 nan 0.000 0.456 48 H N 0.124 119.039 119.070 -0.259 0.000 2.353 48 H HA -0.176 4.380 4.556 0.000 0.000 0.300 48 H C 2.083 177.135 175.328 -0.460 0.000 1.090 48 H CA 1.891 57.706 56.048 -0.387 0.000 1.327 48 H CB 0.130 29.669 29.762 -0.371 0.000 1.383 48 H HN 0.412 nan 8.280 nan 0.000 0.508 49 D N 0.122 120.314 120.400 -0.346 0.000 2.117 49 D HA -0.136 4.504 4.640 0.000 0.000 0.197 49 D C 2.530 178.627 176.300 -0.339 0.000 0.987 49 D CA 1.108 54.910 54.000 -0.330 0.000 0.829 49 D CB -0.749 39.937 40.800 -0.190 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.460 50 c N 0.248 118.594 118.600 -0.423 0.000 2.429 50 c HA -0.138 4.432 4.570 0.000 0.000 0.277 50 c C 3.038 176.996 174.090 -0.220 0.000 1.262 50 c CA 0.074 56.201 56.329 -0.335 0.000 1.733 50 c CB -1.013 41.277 42.510 -0.366 0.000 2.010 50 c HN 0.484 nan 8.230 nan 0.000 0.483 51 c N -0.189 118.263 118.600 -0.247 0.000 2.432 51 c HA -0.123 4.447 4.570 0.000 0.000 0.277 51 c C 2.672 176.710 174.090 -0.086 0.000 1.249 51 c CA 0.974 57.192 56.329 -0.183 0.000 1.725 51 c CB -1.462 40.908 42.510 -0.233 0.000 2.028 51 c HN 0.649 nan 8.230 nan 0.000 0.477 52 Y N 1.175 121.272 120.300 -0.339 0.000 2.293 52 Y HA 0.043 4.593 4.550 -0.000 0.000 0.291 52 Y C 2.701 178.484 175.900 -0.195 0.000 1.137 52 Y CA 1.239 59.168 58.100 -0.284 0.000 1.202 52 Y CB -1.542 36.722 38.460 -0.327 0.000 0.990 52 Y HN 0.434 nan 8.280 nan 0.000 0.537 53 G N 0.022 108.803 108.800 -0.032 0.000 2.448 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 53 G C 1.498 176.361 174.900 -0.062 0.000 1.127 53 G CA 0.765 45.828 45.100 -0.063 0.000 0.766 53 G HN 0.321 nan 8.290 nan 0.000 0.552 54 N N 0.285 118.946 118.700 -0.065 0.000 2.512 54 N HA 0.012 4.752 4.740 0.000 0.000 0.183 54 N C 0.783 176.260 175.510 -0.055 0.000 1.073 54 N CA 0.483 53.498 53.050 -0.059 0.000 0.911 54 N CB 0.077 38.527 38.487 -0.061 0.000 0.964 54 N HN 0.312 nan 8.380 nan 0.000 0.447 55 L N 1.576 122.762 121.223 -0.061 0.000 2.892 55 L HA 0.350 4.690 4.340 0.000 0.000 0.251 55 L C -2.216 174.608 176.870 -0.077 0.000 1.339 55 L CA -1.464 53.332 54.840 -0.073 0.000 0.900 55 L CB 0.888 42.888 42.059 -0.097 0.000 1.246 55 L HN -0.189 nan 8.230 nan 0.000 0.524 68 P HA -0.071 nan 4.420 nan 0.000 0.222 68 P C 1.378 178.568 177.300 -0.183 0.000 1.147 68 P CA 0.933 63.774 63.100 -0.430 0.000 0.790 68 P CB 0.533 31.445 31.700 -1.314 0.000 0.780 69 K N -0.168 120.174 120.400 -0.097 0.000 2.097 69 K HA -0.023 4.297 4.320 0.000 0.000 0.205 69 K C 1.987 178.607 176.600 0.033 0.000 1.050 69 K CA 1.953 58.257 56.287 0.028 0.000 0.938 69 K CB -0.568 31.958 32.500 0.044 0.000 0.718 69 K HN 0.308 nan 8.250 nan 0.000 0.442 70 S N -0.296 115.403 115.700 -0.001 0.000 2.539 70 S HA 0.012 4.483 4.470 0.000 0.000 0.226 70 S C 0.557 175.153 174.600 -0.008 0.000 1.054 70 S CA -0.349 57.853 58.200 0.003 0.000 0.910 70 S CB 0.098 63.298 63.200 0.001 0.000 0.818 70 S HN 0.046 nan 8.310 nan 0.000 0.490 71 D N 2.640 123.031 120.400 -0.015 0.000 2.383 71 D HA 0.212 4.852 4.640 0.000 0.000 0.252 71 D C -0.275 176.024 176.300 -0.002 0.000 1.166 71 D CA 0.119 54.116 54.000 -0.005 0.000 0.879 71 D CB 0.599 41.397 40.800 -0.005 0.000 1.164 71 D HN 0.263 nan 8.370 nan 0.000 0.462 72 R N 3.017 123.501 120.500 -0.026 0.000 2.349 72 R HA 0.354 4.694 4.340 0.000 0.000 0.299 72 R C -0.514 175.768 176.300 -0.029 0.000 1.027 72 R CA -0.711 55.325 56.100 -0.108 0.000 0.958 72 R CB 0.986 31.233 30.300 -0.088 0.000 1.047 72 R HN 0.471 nan 8.270 nan 0.000 0.468 73 Y N -0.858 119.485 120.300 0.072 0.000 2.630 73 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 73 Y C -0.627 175.346 175.900 0.123 0.000 1.051 73 Y CA -1.515 56.634 58.100 0.081 0.000 1.121 73 Y CB 1.000 39.507 38.460 0.078 0.000 1.299 73 Y HN 0.070 nan 8.280 nan 0.000 0.498 74 K N 1.649 122.253 120.400 0.340 0.000 2.207 74 K HA 0.420 4.741 4.320 0.000 0.000 0.255 74 K C -1.501 175.329 176.600 0.383 0.000 0.941 74 K CA -0.674 55.758 56.287 0.243 0.000 0.825 74 K CB 2.043 34.605 32.500 0.103 0.000 1.119 74 K HN 0.979 nan 8.250 nan 0.000 0.430 75 Y N -1.229 119.177 120.300 0.176 0.000 2.625 75 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 75 Y C -0.832 175.120 175.900 0.088 0.000 1.123 75 Y CA -1.256 56.924 58.100 0.135 0.000 1.046 75 Y CB 1.483 40.044 38.460 0.169 0.000 1.299 75 Y HN 0.535 nan 8.280 nan 0.000 0.464 76 K N 0.853 121.331 120.400 0.130 0.000 2.409 76 K HA 0.709 5.029 4.320 0.000 0.000 0.252 76 K C -1.256 175.429 176.600 0.142 0.000 1.036 76 K CA -1.351 54.951 56.287 0.025 0.000 0.871 76 K CB 2.125 34.636 32.500 0.019 0.000 1.374 76 K HN 0.617 nan 8.250 nan 0.000 0.459 77 R N 0.954 121.502 120.500 0.081 0.000 2.387 77 R HA 0.368 4.709 4.340 0.000 0.000 0.314 77 R C -1.076 175.258 176.300 0.057 0.000 0.958 77 R CA -0.885 55.271 56.100 0.094 0.000 0.846 77 R CB 1.779 32.127 30.300 0.081 0.000 1.147 77 R HN 0.447 nan 8.270 nan 0.000 0.447 78 V N 4.145 124.092 119.914 0.054 0.000 2.257 78 V HA 0.109 4.229 4.120 0.000 0.000 0.269 78 V C -0.184 175.929 176.094 0.032 0.000 1.040 78 V CA -0.892 61.429 62.300 0.036 0.000 0.813 78 V CB 0.223 32.065 31.823 0.032 0.000 1.065 78 V HN 0.831 nan 8.190 nan 0.000 0.457 79 N N 4.525 123.242 118.700 0.028 0.000 2.629 79 N HA -0.206 4.534 4.740 0.000 0.000 0.278 79 N C 1.237 176.764 175.510 0.028 0.000 1.102 79 N CA 1.293 54.357 53.050 0.024 0.000 0.759 79 N CB -0.740 37.758 38.487 0.018 0.000 0.911 79 N HN 1.188 nan 8.380 nan 0.000 0.553 80 G N -1.067 107.754 108.800 0.036 0.000 2.458 80 G HA2 -0.286 3.674 3.960 0.000 0.000 0.237 80 G HA3 -0.286 3.674 3.960 0.000 0.000 0.237 80 G C 0.431 175.359 174.900 0.046 0.000 1.113 80 G CA 0.462 45.586 45.100 0.039 0.000 0.655 80 G HN 1.278 nan 8.290 nan 0.000 0.513 81 A N 0.706 123.551 122.820 0.041 0.000 2.440 81 A HA 0.646 4.966 4.320 0.000 0.000 0.251 81 A C 0.492 178.116 177.584 0.066 0.000 1.089 81 A CA 0.011 52.072 52.037 0.040 0.000 0.779 81 A CB 0.157 19.173 19.000 0.028 0.000 1.022 81 A HN 0.805 nan 8.150 nan 0.000 0.492 82 I N 2.530 123.134 120.570 0.058 0.000 2.416 82 I HA 0.229 4.399 4.170 0.000 0.000 0.288 82 I C -0.569 175.591 176.117 0.071 0.000 1.051 82 I CA -0.098 61.256 61.300 0.090 0.000 1.375 82 I CB 1.231 39.226 38.000 -0.009 0.000 1.407 82 I HN 0.262 nan 8.210 nan 0.000 0.516 83 V N 6.379 126.371 119.914 0.129 0.000 2.376 83 V HA 0.195 4.315 4.120 0.000 0.000 0.287 83 V C -0.103 176.070 176.094 0.131 0.000 1.015 83 V CA -0.708 61.646 62.300 0.090 0.000 0.834 83 V CB 1.293 33.160 31.823 0.072 0.000 1.001 83 V HN 0.820 nan 8.190 nan 0.000 0.428 84 c N 4.720 123.362 118.600 0.070 0.000 2.648 84 c HA 0.269 4.839 4.570 0.000 0.000 0.419 84 c C 0.925 175.064 174.090 0.081 0.000 1.352 84 c CA -0.388 55.987 56.329 0.078 0.000 1.816 84 c CB -0.881 41.605 42.510 -0.040 0.000 2.598 84 c HN 0.811 nan 8.230 nan 0.000 0.598 85 E N 1.469 121.740 120.200 0.118 0.000 2.248 85 E HA 0.280 4.630 4.350 0.000 0.000 0.272 85 E C -0.084 176.557 176.600 0.068 0.000 1.008 85 E CA -0.587 55.862 56.400 0.082 0.000 0.856 85 E CB 1.182 30.932 29.700 0.084 0.000 1.120 85 E HN 0.552 nan 8.360 nan 0.000 0.397 89 T N -0.703 113.868 114.554 0.028 0.000 2.766 89 T HA 0.443 4.793 4.350 0.000 0.000 0.295 89 T C 1.557 176.261 174.700 0.006 0.000 1.024 89 T CA 0.977 63.084 62.100 0.013 0.000 1.018 89 T CB 1.191 70.065 68.868 0.010 0.000 1.002 89 T HN 0.551 nan 8.240 nan 0.000 0.532 90 S N 0.104 115.801 115.700 -0.005 0.000 2.370 90 S HA -0.135 4.335 4.470 0.000 0.000 0.226 90 S C 2.292 176.878 174.600 -0.022 0.000 1.033 90 S CA 1.203 59.395 58.200 -0.015 0.000 1.011 90 S CB -0.911 62.279 63.200 -0.018 0.000 0.852 90 S HN 0.840 nan 8.310 nan 0.000 0.457 91 c N 1.658 120.244 118.600 -0.022 0.000 2.413 91 c HA -0.085 4.485 4.570 0.000 0.000 0.276 91 c C 2.681 176.758 174.090 -0.022 0.000 1.236 91 c CA 0.698 57.007 56.329 -0.034 0.000 1.735 91 c CB -1.277 41.211 42.510 -0.036 0.000 2.031 91 c HN 0.634 nan 8.230 nan 0.000 0.474 92 E N 0.767 120.976 120.200 0.015 0.000 2.077 92 E HA -0.174 4.176 4.350 0.000 0.000 0.193 92 E C 1.880 178.487 176.600 0.012 0.000 0.989 92 E CA 1.165 57.607 56.400 0.070 0.000 0.800 92 E CB -0.184 29.583 29.700 0.112 0.000 0.746 92 E HN 0.605 nan 8.360 nan 0.000 0.452 93 N N 0.810 119.502 118.700 -0.013 0.000 2.084 93 N HA -0.147 4.593 4.740 0.000 0.000 0.190 93 N C 1.727 177.176 175.510 -0.101 0.000 1.030 93 N CA 1.155 54.174 53.050 -0.051 0.000 0.849 93 N CB -0.230 38.239 38.487 -0.031 0.000 1.012 93 N HN 0.142 nan 8.380 nan 0.000 0.423 94 R N 0.421 120.871 120.500 -0.083 0.000 2.073 94 R HA 0.130 4.470 4.340 0.000 0.000 0.229 94 R C 2.334 178.564 176.300 -0.118 0.000 1.120 94 R CA 0.651 56.696 56.100 -0.092 0.000 0.967 94 R CB -0.301 29.957 30.300 -0.071 0.000 0.862 94 R HN 0.212 nan 8.270 nan 0.000 0.436 95 I N 0.215 120.712 120.570 -0.122 0.000 2.163 95 I HA -0.394 3.776 4.170 0.000 0.000 0.243 95 I C 2.733 178.675 176.117 -0.292 0.000 1.085 95 I CA 1.121 62.345 61.300 -0.127 0.000 1.347 95 I CB -0.427 37.534 38.000 -0.064 0.000 1.044 95 I HN 0.330 nan 8.210 nan 0.000 0.408 96 c N 1.197 119.451 118.600 -0.577 0.000 2.413 96 c HA -0.166 4.404 4.570 0.000 0.000 0.276 96 c C 2.848 176.648 174.090 -0.484 0.000 1.248 96 c CA 1.221 56.950 56.329 -1.000 0.000 1.742 96 c CB -0.987 40.988 42.510 -0.892 0.000 2.017 96 c HN 0.450 nan 8.230 nan 0.000 0.481 97 E N -0.156 119.872 120.200 -0.286 0.000 2.110 97 E HA -0.159 4.191 4.350 0.000 0.000 0.193 97 E C 2.278 178.780 176.600 -0.164 0.000 0.988 97 E CA 1.529 57.815 56.400 -0.189 0.000 0.804 97 E CB -0.698 28.924 29.700 -0.130 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.286 119.800 118.600 -0.144 0.000 2.429 98 c HA -0.125 4.445 4.570 0.000 0.000 0.277 98 c C 2.286 176.314 174.090 -0.103 0.000 1.262 98 c CA 0.654 56.916 56.329 -0.111 0.000 1.733 98 c CB -0.765 41.695 42.510 -0.084 0.000 2.010 98 c HN 0.386 nan 8.230 nan 0.000 0.483 99 D N 0.566 120.861 120.400 -0.174 0.000 2.097 99 D HA -0.118 4.522 4.640 0.000 0.000 0.197 99 D C 2.144 178.358 176.300 -0.143 0.000 0.984 99 D CA 1.036 54.869 54.000 -0.279 0.000 0.826 99 D CB -0.497 40.187 40.800 -0.193 0.000 0.973 99 D HN 0.525 nan 8.370 nan 0.000 0.460 100 K N 0.788 121.073 120.400 -0.191 0.000 2.044 100 K HA -0.183 4.137 4.320 0.000 0.000 0.210 100 K C 1.994 178.509 176.600 -0.141 0.000 1.049 100 K CA 1.615 57.800 56.287 -0.170 0.000 0.927 100 K CB -0.126 32.262 32.500 -0.187 0.000 0.713 100 K HN 0.046 nan 8.250 nan 0.000 0.443 101 A N 0.944 123.677 122.820 -0.146 0.000 1.902 101 A HA -0.105 4.215 4.320 0.000 0.000 0.217 101 A C 2.361 179.817 177.584 -0.213 0.000 1.181 101 A CA 1.977 53.927 52.037 -0.145 0.000 0.623 101 A CB -0.881 18.044 19.000 -0.125 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 A N -0.223 122.433 122.820 -0.273 0.000 1.902 102 A HA 0.180 4.500 4.320 0.000 0.000 0.217 102 A C 2.505 179.674 177.584 -0.691 0.000 1.181 102 A CA 2.053 53.762 52.037 -0.546 0.000 0.623 102 A CB -0.999 17.609 19.000 -0.652 0.000 0.818 102 A HN 1.052 nan 8.150 nan 0.000 0.443 103 A N -0.020 122.631 122.820 -0.282 0.000 1.902 103 A HA -0.087 4.233 4.320 0.000 0.000 0.217 103 A C 2.119 179.633 177.584 -0.117 0.000 1.181 103 A CA 1.530 53.482 52.037 -0.142 0.000 0.623 103 A CB -0.611 18.376 19.000 -0.022 0.000 0.818 103 A HN 0.496 nan 8.150 nan 0.000 0.443 104 I N -0.936 119.560 120.570 -0.123 0.000 2.226 104 I HA -0.309 3.861 4.170 0.000 0.000 0.245 104 I C 2.703 178.772 176.117 -0.081 0.000 1.100 104 I CA 1.295 62.549 61.300 -0.078 0.000 1.374 104 I CB -0.438 37.517 38.000 -0.074 0.000 1.057 104 I HN 0.560 nan 8.210 nan 0.000 0.413 105 c N 0.906 119.407 118.600 -0.165 0.000 2.413 105 c HA -0.218 4.352 4.570 0.000 0.000 0.276 105 c C 2.806 176.877 174.090 -0.031 0.000 1.248 105 c CA 0.728 56.973 56.329 -0.139 0.000 1.742 105 c CB -1.098 41.271 42.510 -0.234 0.000 2.017 105 c HN 0.424 nan 8.230 nan 0.000 0.481 106 F N 1.329 121.225 119.950 -0.089 0.000 2.134 106 F HA -0.020 4.507 4.527 0.000 0.000 0.299 106 F C 2.527 178.312 175.800 -0.024 0.000 1.097 106 F CA 1.839 59.782 58.000 -0.096 0.000 1.264 106 F CB -1.283 37.512 39.000 -0.343 0.000 1.001 106 F HN 0.177 nan 8.300 nan 0.000 0.479 107 R N 0.788 121.375 120.500 0.144 0.000 2.081 107 R HA -0.192 4.148 4.340 0.000 0.000 0.235 107 R C 2.116 178.461 176.300 0.075 0.000 1.131 107 R CA 1.672 57.824 56.100 0.086 0.000 0.960 107 R CB -0.808 29.518 30.300 0.044 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 Q N -0.568 119.268 119.800 0.060 0.000 2.364 108 Q HA -0.021 4.319 4.340 0.000 0.000 0.207 108 Q C 0.288 176.331 176.000 0.073 0.000 0.970 108 Q CA 1.271 57.104 55.803 0.050 0.000 0.888 108 Q CB 0.215 28.968 28.738 0.025 0.000 0.951 108 Q HN 0.362 nan 8.270 nan 0.000 0.469 109 N N -0.567 118.201 118.700 0.114 0.000 2.200 109 N HA 0.102 4.842 4.740 0.000 0.000 0.224 109 N C 0.761 176.376 175.510 0.174 0.000 1.179 109 N CA -0.002 53.130 53.050 0.138 0.000 0.877 109 N CB 0.572 39.151 38.487 0.154 0.000 1.072 109 N HN 0.261 nan 8.380 nan 0.000 0.519 110 L N 1.198 122.512 121.223 0.152 0.000 2.187 110 L HA -0.182 4.158 4.340 0.000 0.000 0.213 110 L C 1.973 178.924 176.870 0.135 0.000 1.100 110 L CA 1.267 56.192 54.840 0.141 0.000 0.765 110 L CB -0.406 41.696 42.059 0.072 0.000 0.904 110 L HN 0.368 nan 8.230 nan 0.000 0.437 111 N N -1.197 117.567 118.700 0.107 0.000 2.443 111 N HA -0.168 4.572 4.740 0.000 0.000 0.184 111 N C 1.161 176.736 175.510 0.109 0.000 1.037 111 N CA 1.377 54.481 53.050 0.090 0.000 0.896 111 N CB -0.165 38.361 38.487 0.066 0.000 0.959 111 N HN 0.328 nan 8.380 nan 0.000 0.442 112 T N -4.802 109.837 114.554 0.143 0.000 3.091 112 T HA 0.056 4.406 4.350 0.000 0.000 0.277 112 T C -0.002 174.822 174.700 0.207 0.000 0.996 112 T CA -0.761 61.428 62.100 0.148 0.000 0.897 112 T CB -0.656 68.285 68.868 0.121 0.000 1.109 112 T HN 0.257 nan 8.240 nan 0.000 0.534 113 Y N 2.945 123.311 120.300 0.110 0.000 2.717 113 Y HA 0.388 4.938 4.550 0.000 0.000 0.330 113 Y C -0.358 175.641 175.900 0.165 0.000 1.217 113 Y CA 0.162 58.343 58.100 0.136 0.000 1.506 113 Y CB 0.352 38.820 38.460 0.012 0.000 1.268 113 Y HN 0.154 nan 8.280 nan 0.000 0.561 114 S N 6.630 122.287 115.700 -0.072 0.000 2.647 114 S HA 0.257 4.727 4.470 0.000 0.000 0.300 114 S C 0.440 174.909 174.600 -0.219 0.000 1.129 114 S CA -1.056 57.098 58.200 -0.077 0.000 1.029 114 S CB 1.620 64.725 63.200 -0.158 0.000 1.007 114 S HN 0.756 nan 8.310 nan 0.000 0.484 115 K N 2.216 122.594 120.400 -0.037 0.000 2.280 115 K HA -0.158 4.162 4.320 0.000 0.000 0.202 115 K C 1.937 178.440 176.600 -0.162 0.000 1.047 115 K CA 1.010 57.292 56.287 -0.009 0.000 0.942 115 K CB -0.120 32.419 32.500 0.065 0.000 0.739 115 K HN 0.626 nan 8.250 nan 0.000 0.457 116 K N 0.153 120.376 120.400 -0.296 0.000 2.360 116 K HA -0.168 4.152 4.320 0.000 0.000 0.201 116 K C 0.799 177.153 176.600 -0.410 0.000 1.046 116 K CA 1.349 57.421 56.287 -0.359 0.000 0.940 116 K CB -0.152 32.071 32.500 -0.463 0.000 0.748 116 K HN 0.141 nan 8.250 nan 0.000 0.465 117 Y N 1.124 121.176 120.300 -0.414 0.000 2.466 117 Y HA 0.295 4.845 4.550 0.000 0.000 0.272 117 Y C 0.737 176.310 175.900 -0.544 0.000 1.169 117 Y CA -0.445 57.255 58.100 -0.666 0.000 1.285 117 Y CB -0.156 37.497 38.460 -1.345 0.000 1.078 117 Y HN -0.044 nan 8.280 nan 0.000 0.523 118 M N 0.432 119.923 119.600 -0.182 0.000 2.238 118 M HA 0.086 4.566 4.480 0.000 0.000 0.347 118 M C 0.521 176.843 176.300 0.036 0.000 1.173 118 M CA 0.353 55.649 55.300 -0.008 0.000 1.147 118 M CB 0.409 33.038 32.600 0.049 0.000 1.547 118 M HN 0.163 nan 8.290 nan 0.000 0.455 119 L N 1.662 122.923 121.223 0.063 0.000 3.717 119 L HA -0.273 4.067 4.340 0.000 0.000 0.414 119 L C -0.579 176.336 176.870 0.074 0.000 1.228 119 L CA -0.034 54.836 54.840 0.049 0.000 0.918 119 L CB -2.169 39.901 42.059 0.017 0.000 1.865 119 L HN 0.628 nan 8.230 nan 0.000 0.922 120 Y N 2.439 122.718 120.300 -0.035 0.000 2.526 120 Y HA 0.285 4.835 4.550 -0.000 0.000 0.330 120 Y C -1.417 174.469 175.900 -0.023 0.000 1.156 120 Y CA -1.802 56.277 58.100 -0.036 0.000 1.419 120 Y CB 0.625 39.051 38.460 -0.056 0.000 1.250 120 Y HN -0.029 nan 8.280 nan 0.000 0.540 121 P HA 0.078 nan 4.420 nan 0.000 0.276 121 P C -0.646 176.530 177.300 -0.208 0.000 1.230 121 P CA -0.323 62.657 63.100 -0.200 0.000 0.776 121 P CB 0.672 32.343 31.700 -0.050 0.000 0.888 125 L N 1.450 122.127 121.223 -0.911 0.000 2.627 125 L HA 0.245 4.585 4.340 0.000 0.000 0.233 125 L C -0.248 176.524 176.870 -0.164 0.000 1.144 125 L CA 0.227 54.671 54.840 -0.660 0.000 0.892 125 L CB -0.078 41.481 42.059 -0.833 0.000 1.039 125 L HN 0.322 nan 8.230 nan 0.000 0.442 126 c N 1.126 119.670 118.600 -0.093 0.000 2.362 126 c HA 0.413 4.983 4.570 0.000 0.000 0.309 126 c C 0.193 174.285 174.090 0.003 0.000 1.110 126 c CA -1.019 55.307 56.329 -0.006 0.000 1.485 126 c CB -0.258 42.246 42.510 -0.010 0.000 1.949 126 c HN 0.295 nan 8.230 nan 0.000 0.419 127 K N 1.578 121.989 120.400 0.020 0.000 2.375 127 K HA 0.829 5.149 4.320 0.000 0.000 0.249 127 K C -0.028 176.604 176.600 0.053 0.000 0.942 127 K CA -0.268 56.041 56.287 0.038 0.000 0.806 127 K CB 1.914 34.435 32.500 0.035 0.000 1.227 127 K HN 0.925 nan 8.250 nan 0.000 0.430 128 G N 1.581 110.418 108.800 0.062 0.000 2.785 128 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 128 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 128 G C -1.262 173.700 174.900 0.103 0.000 1.155 128 G CA -0.975 44.166 45.100 0.068 0.000 0.760 128 G HN 0.465 nan 8.290 nan 0.000 0.624 129 E N -0.396 119.863 120.200 0.098 0.000 2.301 129 E HA 0.675 5.025 4.350 0.000 0.000 0.275 129 E C 0.267 176.944 176.600 0.129 0.000 1.030 129 E CA -0.408 56.072 56.400 0.133 0.000 0.852 129 E CB 1.685 31.447 29.700 0.103 0.000 1.060 129 E HN 0.580 nan 8.360 nan 0.000 0.401 130 L N 2.882 124.221 121.223 0.194 0.000 2.349 130 L HA 0.378 4.718 4.340 0.000 0.000 0.278 130 L C -0.315 176.703 176.870 0.247 0.000 0.996 130 L CA -0.555 54.365 54.840 0.134 0.000 0.825 130 L CB 0.933 42.983 42.059 -0.015 0.000 1.243 130 L HN 0.410 nan 8.230 nan 0.000 0.412 133 c N 0.000 118.687 118.600 0.145 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.385 56.329 0.093 0.000 1.963 133 c CB 0.000 42.464 42.510 -0.076 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568